IDs
stringlengths 6
8
| smiles_csd_api
stringlengths 4
675
| smiles_csd_api_fixed
stringlengths 4
367
⌀ | huckel_smiles_CSD_xyz
stringlengths 4
504
⌀ | formula_heaviest_fragment
stringlengths 3
35
⌀ | smiles
stringlengths 4
508
⌀ | scaffold
stringlengths 5
508
⌀ | mwt
float64 58.9
2.19k
⌀ | clogp
float64 -65.91
31
⌀ | tpsa
float64 0
756
⌀ | is_train
bool 2
classes | is_test
bool 2
classes | is_validation
bool 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
ABIZIW
|
I[Cd]12(I)n3ccccc3c3cc(Cl)cc(n13)c1ccccn21
|
Clc1cc2-c3ccccn3->[Cd+2]3(<-[I-])(<-[I-])<-n4ccccc4-c(c1)n->32
|
Clc1cc2-c3ccccn3->[Cd+2]3(<-[I-])(<-[I-])<-n4ccccc4-c(c1)n->32
|
C15 H10 Cd1 Cl1 I2 N3
|
Clc1cc2-c3cccc[n]3->[Cd+2]3(<-[I-])(<-[I-])<-[n]4ccccc4-c(c1)[n]->32
|
c1cc[n]2->[Cd+2]3<-[n]4ccccc4-c4cccc(-c2c1)[n]->34
| 634.768629 | -2.1355 | 17.7 | true | false | false |
ACAQOK
|
[OH2][Cd]12345OC(=O)CN1(CCN2(CC(=O)O3)CC(=O4)O)CC(=O5)O
|
O=C1CN23CCN45CC(=O)[O-]->[Cd+2]<-2<-4(<-O)(<-O=C(O)C3)(<-O=C(O)C5)<-[O-]1
|
O=C1CN23CCN45CC(=O)[O-]->[Cd+2]<-2<-4(<-O)(<-O=C(O)C3)(<-O=C(O)C5)<-[O-]1
|
C10 H16 Cd1 N2 O9
|
O=C1C[N]23CC[N]45CC(=O)[O-]->[Cd+2]<-2<-4(<-[OH2])(<-[O]=C(O)C3)(<-[O]=C(O)C5)<-[O-]1
| null | 421.988939 | -5.5678 | 142.7 | true | false | false |
ABUSAU
|
Br[Cd]12(Br)[NH](CCN1=Cc1ccccc1Br)CCN2=Cc1ccccc1Br
|
Brc1ccccc1C=N1CCN2CCN(=Cc3ccccc3Br)->[Cd+2]<-1<-2(<-[Br-])<-[Br-]
|
Brc1ccccc1C=N1CCN2CCN(=Cc3ccccc3Br)->[Cd+2]<-1<-2(<-[Br-])<-[Br-]
|
C18 H19 Br4 Cd1 N3
|
Brc1ccccc1C=[N]1CC[NH]2CC[N](=Cc3ccccc3Br)->[Cd+2]<-1<-2(<-[Br-])<-[Br-]
|
C(=[NH]->[Cd+2]<-[NH]=Cc1ccccc1)c1ccccc1
| 706.734605 | -1.6553 | 19.2 | true | false | false |
ABARUT
|
[OH2][Cd]12(N=[N+]=[N-])(N=[N+]=[N-])N(=C(C)c3ccccn13)CCN12CCOCC1
|
CC1c2ccccn2->[Cd+2]2(<-O)(<-[N-]=[N+]=[N-])(<-[N-]=[N+]=[N-])<-N=1CCN->21CCOCC1
|
CC1c2ccccn2->[Cd+2]2(<-O)(<-[N-2][N+]#N)(<-[N-2][N+]#N)<-N=1CCN->21CCOCC1
|
C13 H21 Cd1 N9 O2
|
CC1c2cccc[n]2->[Cd+2]2(<-[OH2])(<-[N-2][N+]#N)(<-[N-2][N+]#N)<-[N]=1CC[N]->21CCOCC1
|
c1cc[n](->[Cd+2]<-[NH]2CCOCC2)cc1
| 449.085179 | 1.58056 | 128.43 | true | false | false |
ACITEO
|
NN1C(=NN=C1c1cccn(c1)[Cd]12(SC3=N1C(=S)NC(=S)N3)(SC1=N2C(=S)NC(=S)N1)n1cccc(c1)C1=NN=C(N1N)c1cccnc1)c1cccnc1
|
Nn1c(-c2cccnc2)nnc1-c1cccn(->[Cd+2]23(<-[S-]c4[nH]c(=S)[nH]c(=S)n->24)(<-[S-]c2[nH]c(=S)[nH]c(=S)n->32)<-n2cccc(-c3nnc(-c4cccnc4)n3N)c2)c1
|
Nn1c(-c2cccnc2)nnc1-c1cccn(->[Cd+2]23(<-S=c4[nH]c(=S)[nH]c(=S)[n-]->24)(<-S=c2[nH]c(=S)[nH]c(=S)[n-]->32)<-n2cccc(-c3nnc(-c4cccnc4)n3N)c2)c1
|
C30 H24 Cd1 N18 S6
|
Nn1c(-c2cccnc2)nnc1-c1ccc[n](->[Cd+2]23(<-[S]=c4[nH]c(=S)[nH]c(=S)[n-]->24)(<-[S]=c2[nH]c(=S)[nH]c(=S)[n-]->32)<-[n]2cccc(-c3nnc(-c4cccnc4)n3N)c2)c1
|
S=c1[nH]c(=S)[n-]2->[Cd+2]3(<-[S]=c2[nH]1)(<-[S]=c1[nH]c(=S)[nH]c(=S)[n-]->31)(<-[n]1cccc(-c2nnc(-c3cccnc3)[nH]2)c1)<-[n]1cccc(-c2nnc(-c3cccnc3)[nH]2)c1
| 941.978917 | 5.20624 | 226 | false | true | false |
ACUDOT
|
Br[Cd]12(Br)O=C(NN1=C(C)c1ccccn21)c1ccccn1
|
CC1c2ccccn2->[Cd+2]2(<-[Br-])(<-[Br-])<-O=C(NN->2=1)c1ccccn1
|
CC1c2ccccn2->[Cd+2]2(<-[Br-])(<-[Br-])<-O=C(NN->2=1)c1ccccn1
|
C13 H12 Br2 Cd1 N4 O1
|
CC1c2cccc[n]2->[Cd+2]2(<-[Br-])(<-[Br-])<-[O]=C(N[N]->2=1)c1ccccn1
|
C(=[O]->[Cd+2]<-[n]1ccccc1)c1ccccn1
| 511.841144 | -4.3639 | 48.02 | false | true | false |
ACUHUD
|
[OH2][Cd+2]12([OH2])(O=C(OCC)C3=C(C)NC=N13)O=C(OCC)C1=C(C)NC=N21
|
CCOC1=O->[Cd+2]2(<-O)(<-O)(<-O=C(OCC)c3c(C)[nH]cn->23)<-n2c[nH]c(C)c21
|
CCOC1=O->[Cd+2]2(<-O)(<-O)(<-O=C(OCC)c3c(C)[nH]cn->23)<-n2c[nH]c(C)c21
|
C14 H24 Cd1 N4 O6 2+
|
CCOC1=[O]->[Cd+2]2(<-[OH2])(<-[OH2])(<-[O]=C(OCC)c3c(C)[nH]c[n]->23)<-[n]2c[nH]c(C)c21
|
c1c[n](->[Cd+2]<-[n]2cc[nH]c2)c[nH]1
| 458.071846 | 0.13774 | 130.24 | true | false | false |
ACUJEP
|
Br[Cd](Br)(N1=CNC(=C1C(=O)OCC)C)N1=CNC(=C1C(=O)OCC)C
|
CCOC(=O)c1c(C)[nH]cn1->[Cd+2](<-[Br-])(<-[Br-])<-n1c[nH]c(C)c1C(=O)OCC
|
CCOC(=O)c1c(C)[nH]cn1->[Cd+2](<-[Br-])(<-[Br-])<-n1c[nH]c(C)c1C(=O)OCC
|
C14 H20 Br2 Cd1 N4 O4
|
CCOC(=O)c1c(C)[nH]c[n]1->[Cd+2](<-[Br-])(<-[Br-])<-[n]1c[nH]c(C)c1C(=O)OCC
|
c1c[n](->[Cd+2]<-[n]2cc[nH]c2)c[nH]1
| 579.888488 | -4.20486 | 95.98 | true | false | false |
ACUHIR
|
[OH2][Cd]([OH2])(Cl)(Cl)(N1=CN(CC2=Nc3ccccc3N2)C=C1)N1=CN(CC2=Nc3ccccc3N2)C=C1
|
O->[Cd+2](<-O)(<-[Cl-])(<-[Cl-])(<-n1ccn(Cc2nc3ccccc3[nH]2)c1)<-n1ccn(Cc2nc3ccccc3[nH]2)c1
|
O->[Cd+2](<-O)(<-[Cl-])(<-[Cl-])(<-n1ccn(Cc2nc3ccccc3[nH]2)c1)<-n1ccn(Cc2nc3ccccc3[nH]2)c1
|
C22 H24 Cd1 Cl2 N8 O2
|
[OH2]->[Cd+2](<-[OH2])(<-[Cl-])(<-[Cl-])(<-[n]1ccn(Cc2nc3ccccc3[nH]2)c1)<-[n]1ccn(Cc2nc3ccccc3[nH]2)c1
|
c1ccc2[nH]c(Cn3cc[n](->[Cd+2]<-[n]4ccn(Cc5nc6ccccc6[nH]5)c4)c3)nc2c1
| 616.043286 | -4.0285 | 124.82 | false | true | false |
ABIDOE
|
[H]1B2(n3cccn3)n3ccn(C)c3S[Cd]341([H]B(n1cccn1)(n1ccn(C)c1S3)n1ccn(C)c1S4)Sc1n(C)ccn21
| null |
Cn1ccn2[BH-](n3cccn3)n3ccn(C)c3=S->[Cd+2]3(<-S=c12)<-S=c1n(C)ccn1[BH-](n1cccn1)n1ccn(C)c1=S->3
|
C22 H28 B2 Cd1 N12 S4
|
Cn1ccn2[BH-](n3cccn3)n3ccn(C)c3=[S]->[Cd+2]3(<-[S]=c12)<-[S]=c1n(C)ccn1[BH-](n1cccn1)n1ccn(C)c1=[S]->3
|
c1cnn([BH-]2n3cc[nH]c3=[S]->[Cd+2]3(<-[S]=c4[nH]ccn42)<-[S]=c2[nH]ccn2[BH-](n2cccn2)n2cc[nH]c2=[S]->3)c1
| 724.066242 | 2.56546 | 75.08 | false | true | false |
ADABUC
|
I[Cd]12(I)[S]=C(NN1=C(N)c1ccccn21)N(C)C
|
CN(C)C1NN2=C(N)c3ccccn3->[Cd+2]<-2(<-[I-])(<-[I-])<-S=1
|
CN(C)C1NN2=C(N)c3ccccn3->[Cd+2]<-2(<-[I-])(<-[I-])<-S=1
|
C9 H13 Cd1 I2 N5 S1
|
CN(C)C1N[N]2=C(N)c3cccc[n]3->[Cd+2]<-2(<-[I-])(<-[I-])<-[S]=1
|
c1cc[nH]cc1
| 590.801471 | -5.8565 | 53.09 | true | false | false |
ADAVUZ
|
S=C=N[Cd]123(N=C=S)N(=Cc4ccccn14)CCCN2=Cc1ccccn31
|
S=C=[N-]->[Cd+2]123(<-[N-]=C=S)<-N(=Cc4ccccn->14)CCCN->2=Cc1ccccn->31
|
S=C=[N-]->[Cd+2]123(<-[N-]=C=S)<-N(=Cc4ccccn->14)CCCN->2=Cc1ccccn->31
|
C17 H16 Cd1 N6 S2
|
S=C=[N-]->[Cd+2]123(<-[N-]=C=S)<-[N](=Cc4cccc[n]->14)CCC[N]->2=Cc1cccc[n]->31
|
c1cc[n](->[Cd+2]<-[n]2ccccc2)cc1
| 481.991145 | 3.7194 | 51.8 | true | false | false |
ADAWIO
|
I[Cd+]123N(=Cc4ccccn14)CCCN2=Cc1ccccn31
|
[I-]->[Cd+2]123<-N(=Cc4ccccn->14)CCCN->2=Cc1ccccn->31
|
[I-]->[Cd+2]123<-N(=Cc4ccccn->14)CCCN->2=Cc1ccccn->31
|
C15 H16 Cd1 I1 N4 1+
|
[I-]->[Cd+2]123<-[N](=Cc4cccc[n]->14)CCC[N]->2=Cc1cccc[n]->31
|
c1cc[n](->[Cd+2]<-[n]2ccccc2)cc1
| 492.944779 | -0.5938 | 23.6 | true | false | false |
ADEBIV
|
I[Cd]12(I)(n3ccccc3c3ccccn13)n1ccccc1c1ccccn21
|
[I-]->[Cd+2]12(<-[I-])(<-n3ccccc3-c3ccccn->13)<-n1ccccc1-c1ccccn->21
|
[I-]->[Cd+2]12(<-[I-])(<-n3ccccc3-c3ccccn->13)<-n1ccccc1-c1ccccn->21
|
C20 H16 Cd1 I2 N4
|
[I-]->[Cd+2]12(<-[I-])(<-[n]3ccccc3-c3cccc[n]->13)<-[n]1ccccc1-c1cccc[n]->21
|
c1cc[n]2->[Cd+2]3(<-[n]4ccccc4-c2c1)<-[n]1ccccc1-c1cccc[n]->31
| 679.849801 | -1.7073 | 23.6 | true | false | false |
ADEQUX
|
Cl[Cd]12(Cl)n3c(cccc3C3=N1c1ccccc1N3c1ccccc1)C1=N2c2ccccc2N1c1ccccc1
|
[Cl-]->[Cd+2]12(<-[Cl-])<-n3c(-c4n(-c5ccccc5)c5ccccc5n->14)cccc3-c1n(-c3ccccc3)c3ccccc3n->21
|
[Cl-]->[Cd+2]12(<-[Cl-])<-n3c(-c4n(-c5ccccc5)c5ccccc5n->14)cccc3-c1n(-c3ccccc3)c3ccccc3n->21
|
C31 H21 Cd1 Cl2 N5
|
[Cl-]->[Cd+2]12(<-[Cl-])<-[n]3c(-c4n(-c5ccccc5)c5ccccc5[n]->14)cccc3-c1n(-c3ccccc3)c3ccccc3[n]->21
|
c1ccc(-n2c3-c4cccc5-c6n(-c7ccccc7)c7ccccc7[n]6->[Cd+2](<-[n]45)<-[n]3c3ccccc32)cc1
| 647.02076 | 1.0989 | 27.56 | false | true | false |
ADIHEA
|
Cc1ccc(cc1)N1C=CN2[BH]3N4C=CN(c5ccc(C)cc5)C4=[S][Cd](Sc4ccccc4)([S]=C12)[S]=C1N3C=CN1c1ccc(C)cc1
| null |
Cc1ccc(-n2ccn3[BH-]4n5ccn(-c6ccc(C)cc6)c5=S->[Cd+2](<-S=c32)(<-S=c2n4ccn2-c2ccc(C)cc2)<-[S-]c2ccccc2)cc1
|
C36 H33 B1 Cd1 N6 S4
|
Cc1ccc(-n2ccn3[BH-]4n5ccn(-c6ccc(C)cc6)c5=[S]->[Cd+2](<-[S]=c32)(<-[S]=c2n4ccn2-c2ccc(C)cc2)<-[S-]c2ccccc2)cc1
|
c1ccc([S-]->[Cd+2]23<-[S]=c4n([BH-](n5ccn(-c6ccccc6)c5=[S]->2)n2ccn(-c5ccccc5)c2=[S]->3)ccn4-c2ccccc2)cc1
| 802.077618 | 8.82873 | 29.58 | false | true | false |
AFAPUS
|
[OH2][Cd]12(OS(=O)(=O)OO[S](=O)(=O)=O)(n3cccc4ccc5cccn1c5c34)n1cccc3ccc4cccn2c4c13
|
O=S(=O)(OO[S+](=O)(=O)=O)[O-]->[Cd]12(<-O)(<-n3cccc4ccc5cccn->1c5c43)<-n1cccc3ccc4cccn->2c4c31
|
O=S(=O)([O-])OOS(=O)(=O)[O-]->[Cd+2]12(<-O)(<-n3cccc4ccc5cccn->1c5c43)<-n1cccc3ccc4cccn->2c4c31
|
C24 H18 Cd1 N4 O9 S2
|
O=S(=O)([O-])OOS(=O)(=O)[O-]->[Cd+2]12(<-[OH2])(<-[n]3cccc4ccc5ccc[n]->1c5c43)<-[n]1cccc3ccc4ccc[n]->2c4c31
|
c1cc2ccc3ccc[n]4->[Cd+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21
| 683.954879 | 2.8089 | 167.6 | true | false | false |
AFAQAZ
|
Cc1ccc2ccc3ccc(C)n4c3c2n1[Cd]124(OS(=O)(=O)OOS(=O)(=O)O1)n1c(C)ccc3ccc4ccc(C)n2c4c13
|
Cc1ccc2ccc3ccc(C)n4->[Cd+2]56(<-[O-]S(=O)(=O)OOS(=O)(=O)[O-]->5)(<-n1c2c34)<-n1c(C)ccc2ccc3ccc(C)n->6c3c21
|
Cc1ccc2ccc3ccc(C)n4->[Cd+2]56(<-[O-]S(=O)(=O)OOS(=O)(=O)[O-]->5)(<-n1c2c34)<-n1c(C)ccc2ccc3ccc(C)n->6c3c21
|
C28 H24 Cd1 N4 O8 S2
|
Cc1ccc2ccc3ccc(C)[n]4->[Cd+2]56(<-[O-]S(=O)(=O)OOS(=O)(=O)[O-]->5)(<-[n]1c2c34)<-[n]1c(C)ccc2ccc3ccc(C)[n]->6c3c21
|
c1cc2ccc3ccc[n]4->[Cd+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21
| 722.006914 | 5.08238 | 132.94 | true | false | false |
AFAVOV
|
Br[Cd]123(Br)N(=Cc4ccccn14)N=C(c1ccccc1)C(=NN2=Cc1ccccn31)c1ccccc1
|
[Br-]->[Cd+2]123(<-[Br-])<-N(=Cc4ccccn->14)N=C(C(=NN->2=Cc1ccccn->31)c1ccccc1)c1ccccc1
|
[Br-]->[Cd+2]123(<-[Br-])<-N(=Cc4ccccn->14)N=C(C(=NN->2=Cc1ccccn->31)c1ccccc1)c1ccccc1
|
C26 H20 Br2 Cd1 N6
|
[Br-]->[Cd+2]123(<-[Br-])<-[N](=Cc4cccc[n]->14)N=C(C(=N[N]->2=Cc1cccc[n]->31)c1ccccc1)c1ccccc1
|
C1c2cccc[n]2->[Cd+2]23<-[N]=1N=C(C(=N[N]->2=Cc1cccc[n]->31)c1ccccc1)c1ccccc1
| 687.914977 | -1.1713 | 48.32 | true | false | false |
ADERAE
|
c1ccc(cc1)N1c2ccccc2N2=C1c1cccc3n1[Cd+2]142(n2c(cccc2C2=N1c1ccccc1N2c1ccccc1)C1=N4c2ccccc2N1c1ccccc1)N1=C3N(c2ccccc2)c2ccccc12
|
c1ccc(-n2c3-c4cccc5-c6n(-c7ccccc7)c7ccccc7n6->[Cd+2]67(<-n45)(<-n4c(-c5n(-c8ccccc8)c8ccccc8n->65)cccc4-c4n(-c5ccccc5)c5ccccc5n->74)<-n3c3ccccc32)cc1
|
c1ccc(-n2c3-c4cccc5-c6n(-c7ccccc7)c7ccccc7n6->[Cd+2]67(<-n45)(<-n4c(-c5n(-c8ccccc8)c8ccccc8n->65)cccc4-c4n(-c5ccccc5)c5ccccc5n->74)<-n3c3ccccc32)cc1
|
C62 H42 Cd1 N10 2+
|
c1ccc(-n2c3-c4cccc5-c6n(-c7ccccc7)c7ccccc7[n]6->[Cd+2]67(<-[n]45)(<-[n]4c(-c5n(-c8ccccc8)c8ccccc8[n]->65)cccc4-c4n(-c5ccccc5)c5ccccc5[n]->74)<-[n]3c3ccccc32)cc1
|
c1ccc(-n2c3-c4cccc5-c6n(-c7ccccc7)c7ccccc7[n]6->[Cd+2]67(<-[n]45)(<-[n]4c(-c5n(-c8ccccc8)c8ccccc8[n]->65)cccc4-c4n(-c5ccccc5)c5ccccc5[n]->74)<-[n]3c3ccccc32)cc1
| 1,040.261653 | 14.1843 | 55.12 | false | true | false |
AFAVUB
|
I[Cd]123(I)N(=Cc4ccccn14)N=C(c1ccccc1)C(=NN2=Cc1ccccn31)c1ccccc1
|
[I-]->[Cd+2]123(<-[I-])<-N(=Cc4ccccn->14)N=C(C(=NN->2=Cc1ccccn->31)c1ccccc1)c1ccccc1
|
[I-]->[Cd+2]123(<-[I-])<-N(=Cc4ccccn->14)N=C(C(=NN->2=Cc1ccccn->31)c1ccccc1)c1ccccc1
|
C26 H20 Cd1 I2 N6
|
[I-]->[Cd+2]123(<-[I-])<-[N](=Cc4cccc[n]->14)N=C(C(=N[N]->2=Cc1cccc[n]->31)c1ccccc1)c1ccccc1
|
C1c2cccc[n]2->[Cd+2]23<-[N]=1N=C(C(=N[N]->2=Cc1cccc[n]->31)c1ccccc1)c1ccccc1
| 783.887249 | -1.1713 | 48.32 | true | false | false |
AFAWAI
|
Cl[Cd]123(Cl)N(=Cc4ccccn14)N=C(c1ccccc1)C(=NN2=Cc1ccccn31)c1ccccc1
|
[Cl-]->[Cd+2]123(<-[Cl-])<-N(=Cc4ccccn->14)N=C(C(=NN->2=Cc1ccccn->31)c1ccccc1)c1ccccc1
|
[Cl-]->[Cd+2]123(<-[Cl-])<-N(=Cc4ccccn->14)N=C(C(=NN->2=Cc1ccccn->31)c1ccccc1)c1ccccc1
|
C26 H20 Cd1 Cl2 N6
|
[Cl-]->[Cd+2]123(<-[Cl-])<-[N](=Cc4cccc[n]->14)N=C(C(=N[N]->2=Cc1cccc[n]->31)c1ccccc1)c1ccccc1
|
C1c2cccc[n]2->[Cd+2]23<-[N]=1N=C(C(=N[N]->2=Cc1cccc[n]->31)c1ccccc1)c1ccccc1
| 600.016009 | -1.1713 | 48.32 | true | false | false |
AFIBOH
|
C[OH][Cd]123(Oc4ccc(Br)cc4C=N1CS(=O)(=O)O2)n1cccc2ccc4cccn3c4c12
|
CO->[Cd+2]123(<-[O-]c4ccc(Br)cc4C=N->1CS(=O)(=O)[O-]->2)<-n1cccc2ccc4cccn->3c4c21
|
CO->[Cd+2]123(<-[O-]c4ccc(Br)cc4C=N->1CS(=O)(=O)[O-]->2)<-n1cccc2ccc4cccn->3c4c21
|
C21 H18 Br1 Cd1 N3 O5 S1
|
C[OH]->[Cd+2]123(<-[O-]c4ccc(Br)cc4C=[N]->1CS(=O)(=O)[O-]->2)<-[n]1cccc2ccc4ccc[n]->3c4c21
|
c1ccc([O-]->[Cd+2]2<-[n]3cccc4ccc5ccc[n]->2c5c43)cc1
| 616.918412 | 4.1186 | 87.24 | false | true | false |
AFEJIF
|
Cl[Cd](Cl)([OH]C)([OH]C)(N1=C2SC(=NN2C(=N1)c1ccccc1)C)N1=C2SC(=NN2C(=N1)c1ccccc1)C
|
CO->[Cd+2](<-[Cl-])(<-[Cl-])(<-OC)(<-n1nc(-c2ccccc2)n2nc(C)sc21)<-n1nc(-c2ccccc2)n2nc(C)sc21
|
CO->[Cd+2](<-[Cl-])(<-[Cl-])(<-OC)(<-n1nc(-c2ccccc2)n2nc(C)sc21)<-n1nc(-c2ccccc2)n2nc(C)sc21
|
C22 H24 Cd1 Cl2 N8 O2 S2
|
C[OH]->[Cd+2](<-[Cl-])(<-[Cl-])(<-[OH]C)(<-[n]1nc(-c2ccccc2)n2nc(C)sc21)<-[n]1nc(-c2ccccc2)n2nc(C)sc21
|
c1ccc(-c2n[n](->[Cd+2]<-[n]3nc(-c4ccccc4)n4ncsc43)c3scnn23)cc1
| 679.987428 | -2.45506 | 97.78 | false | true | false |
AFEDAS
|
[OH2][Cd]123N4C5=C(c6ccccc6)C6=N1C(=C(c1ccccc1)C1=CC=C(N21)C(=C1C=CC(=N31)C(=C4C=C5)c1ccccc1)c1ccccc1)C=C6
|
O->[Cd+2]123<-n4c5c(-c6ccccc6)c6ccc(c(-c7ccccc7)c7n->1c(c(-c1ccccc1)c1ccc(c(-c8ccccc8)c4C=C5)[n-]->21)C=C7)[n-]->36
|
O->[Cd+2]123<-n4c5c(-c6ccccc6)c6ccc(c(-c7ccccc7)c7n->1c(c(-c1ccccc1)c1ccc(c(-c8ccccc8)c4C=C5)[n-]->21)C=C7)[n-]->36
|
C44 H30 Cd1 N4 O1
|
[OH2]->[Cd+2]123<-[n]4c5c(-c6ccccc6)c6ccc(c(-c7ccccc7)c7[n]->1c(c(-c1ccccc1)c1ccc(c(-c8ccccc8)c4C=C5)[n-]->21)C=C7)[n-]->36
|
C1=Cc2c(-c3ccccc3)c3ccc4c(-c5ccccc5)c5[n]6->[Cd+2]7(<-[n]2c1c(-c1ccccc1)c1ccc(c(-c2ccccc2)c6C=C5)[n-]->71)<-[n-]34
| 744.14532 | 9.7546 | 46.5 | true | false | false |
AFNICD
|
[OH2][Cd]([OH2])(OC=O)(OC=O)(n1cccc(c1)C(N)=O)n1cccc(c1)C(N)=O
|
NC(=O)c1cccn(->[Cd+2](<-O)(<-O)(<-[O-]C=O)(<-[O-]C=O)<-n2cccc(C(N)=O)c2)c1
|
NC(=O)c1[c-]n(->[Cd+4](<-O)(<-O)(<-[O-]C=O)(<-[O-]C=O)<-n2[c-]c(C(N)=O)ccc2)ccc1
|
C14 H18 Cd1 N4 O8
|
NC(=O)c1[c-][n](->[Cd+4](<-[OH2])(<-[OH2])(<-[O-]C=O)(<-[O-]C=O)<-[n]2[c-]c(C(N)=O)ccc2)ccc1
|
[c-]1cccc[n]1->[Cd+4]<-[n]1[c-]cccc1
| 482.000172 | -4.95832 | 200.52 | false | true | false |
AGEWAL
|
Br[Cd](Br)([Br-])[Br-]
|
[Br-]->[Cd+2](<-[Br-])(<-[Br-])<-[Br-]
|
[Br-]->[Cd+2](<-[Br-])(<-[Br-])<-[Br-]
|
Br4 Cd1 2-
|
[Br-]->[Cd+2](<-[Br-])(<-[Br-])<-[Br-]
| null | 429.577804 | -11.9865 | 0 | true | false | false |
AGIQEQ
|
[OH2][Cd]12([OH2])([OH2])(OC(=O)C3=C(NC=N13)C(O)=O)OC(=O)C1=C(NC=N21)C(O)=O
|
O=C(O)c1[nH]cn2->[Cd+2]3(<-O)(<-O)(<-O)(<-[O-]C(=O)c12)<-[O-]C(=O)c1c(C(=O)O)[nH]cn->31
|
O=C(O)c1[nH]cn(->[Cd+2](<-O)(<-O)(<-O)<-n2c[nH]c(C(=O)O)c2C(=O)[O-])c1C(=O)[O-]
|
C10 H12 Cd1 N4 O11
|
O=C(O)c1[nH]c[n](->[Cd+2](<-[OH2])(<-[OH2])(<-[OH2])<-[n]2c[nH]c(C(=O)O)c2C(=O)[O-])c1C(=O)[O-]
|
c1c[n](->[Cd+2]<-[n]2cc[nH]c2)c[nH]1
| 477.953616 | -5.5338 | 266.94 | true | false | false |
AGIZIA
|
[OH2][Cd]([OH2])([OH2])([OH2])(OC(=O)c1c(cccc1C(O)=O)C(O)=O)OC(=O)c1c(cccc1C(O)=O)C(O)=O
|
O=C(O)c1cccc(C(=O)O)c1C(=O)[O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[O-]C(=O)c1c(C(=O)O)cccc1C(=O)O
|
O=C(O)c1cccc(C(=O)O)c1C(=O)[O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[O-]C(=O)c1c(C(=O)O)cccc1C(=O)O
|
C18 H18 Cd1 O16
|
O=C(O)c1cccc(C(=O)O)c1C(=O)[O-]->[Cd+2](<-[OH2])(<-[OH2])(<-[OH2])(<-[OH2])<-[O-]C(=O)c1c(C(=O)O)cccc1C(=O)O
|
O=C([O-]->[Cd+2]<-[O-]C(=O)c1ccccc1)c1ccccc1
| 603.962843 | -4.4083 | 297.54 | true | false | false |
AGEZOB
|
Br[Cd]12[S]=C3N(C)C=CN3[BH](N3C=CN(C)C3=[S]1)N1C=CN(C)C1=[S]2
|
Cn1ccn2[BH-]3n4ccn(C)c4=S->[Cd+2](<-[Br-])(<-S=c12)<-S=c1n(C)ccn13
|
Cn1ccn2[BH-]3n4ccn(C)c4=S->[Cd+2](<-[Br-])(<-S=c12)<-S=c1n(C)ccn13
|
C12 H16 B1 Br1 Cd1 N6 S3
|
Cn1ccn2[BH-]3n4ccn(C)c4=[S]->[Cd+2](<-[Br-])(<-[S]=c12)<-[S]=c1n(C)ccn13
|
c1cn2[BH-]3n4cc[nH]c4=[S]->[Cd+2](<-[S]=c2[nH]1)<-[S]=c1[nH]ccn13
| 543.890859 | -1.04153 | 29.58 | true | false | false |
AGOHUD
|
[OH2][Cd]([OH2])([OH2])([OH2])(OC1=NC2=NC(=O)NC3=NC(=O)NC(=N1)N23)N1C(=O)N=C2NC(=O)N=C3NC(=O)N=C1N23
|
O=C1N=C2N=C([O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[N-]3C(=O)N=C4NC(=O)N=C5NC(=O)N=C3N54)N=C3NC(=O)N=C(N1)N23
|
O=C1N=C2N=C([O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[N-]3C(=O)N=C4NC(=O)N=C5NC(=O)N=C3N54)N=C3NC(=O)N=C(N1)N23
|
C12 H12 Cd1 N14 O10
|
O=C1N=C2N=C([O-]->[Cd+2](<-[OH2])(<-[OH2])(<-[OH2])(<-[OH2])<-[N-]3C(=O)N=C4NC(=O)N=C5NC(=O)N=C3N54)N=C3NC(=O)N=C(N1)N23
|
O=C1N=C2N=C([O-]->[Cd+2]<-[N-]3C(=O)N=C4NC(=O)N=C5NC(=O)N=C3N54)N=C3NC(=O)N=C(N1)N23
| 625.989441 | -5.3883 | 335.27 | false | true | false |
AGOVUO
|
Cl[Cd]12(Cl)N(=Cc3ccccn13)CCCN2(C)C
|
CN1(C)CCCN2=Cc3ccccn3->[Cd+2]<-2<-1(<-[Cl-])<-[Cl-]
|
CN1(C)CCCN2=Cc3ccccn3->[Cd+2]<-2<-1(<-[Cl-])<-[Cl-]
|
C11 H17 Cd1 Cl2 N3
|
C[N]1(C)CCC[N]2=Cc3cccc[n]3->[Cd+2]<-2<-1(<-[Cl-])<-[Cl-]
|
c1cc[nH]cc1
| 374.983311 | -4.5423 | 11.8 | true | false | false |
AGOPCD
|
[OH2][Cd+2]([OH2])([OH2])([OH2])([OH2])N1=CN(C2OC(COP(=O)([O-])[O-])C(O)C2O)C2=C1C(=O)NC(=N2)N
|
Nc1nc2c(c(=O)[nH]1)n(->[Cd+2](<-O)(<-O)(<-O)(<-O)<-O)cn2C1OC(COP(=O)([O-])[O-])C(O)C1O
|
[N-2]c1nc2c(c(=O)[nH]1)n(->[Cd+14](<-[O-2])(<-[O-2])(<-[O-2])(<-[O-2])<-[O-2])cn2C1OC(COP(=O)([O-])[O-])C(O)C1O
|
C10 H22 Cd1 N5 O13 P1
|
[N-2]c1nc2c(c(=O)[nH]1)[n](->[Cd+14](<-[O-2])(<-[O-2])(<-[O-2])(<-[O-2])<-[O-2])cn2C1OC(COP(=O)([O-])[O-])C(O)C1O
|
O=c1[nH]cnc2c1[nH]cn2C1CCCO1
| 552.904631 | -3.5429 | 300.49 | true | false | false |
AGOXIE
|
CC1=CC(=N(N1)[Cd+]1(ON(=O)O1)(N1=C(C)C=C(C)N1)(N1=C(C)C=C(C)N1)N1=C(C)C=C(C)N1)C
|
Cc1cc(C)n(->[Cd+2]2(<-[O-][N+](=O)[O-]->2)(<-n2[nH]c(C)cc2C)(<-n2[nH]c(C)cc2C)<-n2[nH]c(C)cc2C)[nH]1
|
Cc1cc(C)n(->[Cd+2](<-[O-][N+](=O)[O-])(<-n2[nH]c(C)cc2C)(<-n2[nH]c(C)cc2C)<-n2[nH]c(C)cc2C)[nH]1
|
C20 H32 Cd1 N9 O3 1+
|
Cc1cc(C)[n](->[Cd+2](<-[O-][N+](=O)[O-])(<-[n]2[nH]c(C)cc2C)(<-[n]2[nH]c(C)cc2C)<-[n]2[nH]c(C)cc2C)[nH]1
|
c1c[nH][n](->[Cd+2](<-[n]2ccc[nH]2)(<-[n]2ccc[nH]2)<-[n]2ccc[nH]2)c1
| 560.165621 | 3.71226 | 141.2 | true | false | false |
AGOWUS
|
Fc1ccc(cc1)C(=O)NN=C1CCCCC1=N1NC(=O[Cd]2341(ON(=O)O2)(ON(=O)O3)O=C(NN4=C1CCCCC1=NNC(=O)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1
|
O=C(NN=C1CCCCC1=N1NC(=O->[Cd+2]<-1234(<-O=C(NN->2=C1CCCCC1=NNC(=O)c1ccc(F)cc1)c1ccc(F)cc1)(<-[O-][N+](=O)[O-]->3)<-[O-][N+](=O)[O-]->4)c1ccc(F)cc1)c1ccc(F)cc1
|
O=C(NN=C1CCCCC1=N1NC(=O->[Cd+2]<-1234(<-O=C(NN->2=C1CCCCC1=NNC(=O)c1ccc(F)cc1)c1ccc(F)cc1)(<-[O-][N+](=O)[O-]->3)<-[O-][N+](=O)[O-]->4)c1ccc(F)cc1)c1ccc(F)cc1
|
C40 H36 Cd1 F4 N10 O10
|
O=C(NN=C1CCCCC1=[N]1NC(=[O]->[Cd+2]<-1234(<-[O]=C(N[N]->2=C1CCCCC1=NNC(=O)c1ccc(F)cc1)c1ccc(F)cc1)(<-[O-][N+](=O)[O-]->3)<-[O-][N+](=O)[O-]->4)c1ccc(F)cc1)c1ccc(F)cc1
|
O=C(NN=C1CCCCC1=[N]1NC(=[O]->[Cd+2]<-12<-[O]=C(N[N]->2=C1CCCCC1=NNC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
| 1,006.158559 | 5.7313 | 226.74 | true | false | false |
AHAPEF
|
CCCC1=N2C(=C(N1)C(O)=O)C(=O)O[Cd]132(OC(=O)C2=C(NC(=N12)CCC)C(O)=O)n1cccc2ccc4cccn3c4c12
|
CCCc1[nH]c(C(=O)O)c2C(=O)[O-]->[Cd+2]34(<-[O-]C(=O)c5c(C(=O)O)[nH]c(CCC)n->35)(<-n12)<-n1cccc2ccc3cccn->4c3c21
|
CCCc1[nH]c(C(=O)O)c2C(=O)[O-]->[Cd+2]34(<-[O-]C(=O)c5c(C(=O)O)[nH]c(CCC)n->35)(<-n12)<-n1cccc2ccc3cccn->4c3c21
|
C28 H26 Cd1 N6 O8
|
CCCc1[nH]c(C(=O)O)c2C(=O)[O-]->[Cd+2]34(<-[O-]C(=O)c5c(C(=O)O)[nH]c(CCC)[n]->35)(<-[n]12)<-[n]1cccc2ccc3ccc[n]->4c3c21
|
c1cc2ccc3ccc[n]4->[Cd+2](<-[n]5cc[nH]c5)(<-[n]5cc[nH]c5)<-[n](c1)c2c34
| 688.08457 | 1.6283 | 186.52 | false | true | false |
AJATUC
|
O=N1O[Cd+]2345(O1)(O=C1N(C(Nc6ccccc16)c1ccccn1)N2=Cc1ccccn31)O=C1N(C(Nc2ccccc12)c1ccccn1)N4=Cc1ccccn51
|
O=[N+]1[O-]->[Cd+2]2345(<-O=C6c7ccccc7NC(c7ccccn7)N6N->2=Cc2ccccn->32)(<-O=C2c3ccccc3NC(c3ccccn3)N2N->4=Cc2ccccn->52)<-[O-]1
|
O=C1c2ccccc2NC(c2ccccn2)N1N1=Cc2ccccn2->[Cd+2]<-1234(<-O=C1c5ccccc5NC(c5ccccn5)N1N->2=Cc1ccccn->31)<-[O-][N+](=O)[O-]->4
|
C38 H30 Cd1 N11 O5 1+
|
O=C1c2ccccc2NC(c2ccccn2)N1[N]1=Cc2cccc[n]2->[Cd+2]<-1234(<-[O]=C1c5ccccc5NC(c5ccccn5)N1[N]->2=Cc1cccc[n]->31)<-[O-][N+](=O)[O-]->4
|
O=C1c2ccccc2NC(c2ccccn2)N1[N]1=Cc2cccc[n]2->[Cd+2]<-123<-[O]=C1c4ccccc4NC(c4ccccn4)N1[N]->2=Cc1cccc[n]->31
| 834.145948 | 5.6082 | 150.97 | false | true | false |
AJIDOM
|
[OH2][Cd]1234N(c5ccccc5N1=C(C)c1cccc(n21)C(=N3c1ccccc1N4S(=O)(=O)c1ccc(C)cc1)C)S(=O)(=O)c1ccc(C)cc1
|
CC1c2cccc3C(C)=N4c5ccccc5[N-](S(=O)(=O)c5ccc(C)cc5)->[Cd+2]<-45(<-O)(<-N=1c1ccccc1[N-]->5S(=O)(=O)c1ccc(C)cc1)<-n23
|
CC1c2cccc3C(C)=N4c5ccccc5[N-](S(=O)(=O)c5ccc(C)cc5)->[Cd+2]<-45(<-O)(<-N=1c1ccccc1[N-]->5S(=O)(=O)c1ccc(C)cc1)<-n23
|
C35 H33 Cd1 N5 O5 S2
|
CC1c2cccc3C(C)=[N]4c5ccccc5[N-](S(=O)(=O)c5ccc(C)cc5)->[Cd+2]<-45(<-[OH2])(<-[N]=1c1ccccc1[N-]->5S(=O)(=O)c1ccc(C)cc1)<-[n]23
|
O=S(=O)(c1ccccc1)[N-]1c2ccccc2[N]2=Cc3cccc4C=[N]5c6ccccc6[N-](S(=O)(=O)c6ccccc6)->[Cd+2]<-2<-5<-1<-[n]34
| 781.09567 | 7.94084 | 120.68 | false | true | false |
AJOCIM
|
[OH2][Cd+]12(OC(=O)C=CC(=O)[O-])(n3cccc4ccc5cccn1c5c34)n1cccc3ccc4cccn2c4c13
|
O=C([O-])C=CC(=O)[O-]->[Cd+2]12(<-O)(<-n3cccc4ccc5cccn->1c5c43)<-n1cccc3ccc4cccn->2c4c31
|
O=C([O-])C=CC(=O)[O-]->[Cd+2]12(<-O)(<-n3cccc4ccc5cccn->1c5c43)<-n1cccc3ccc4cccn->2c4c31
|
C28 H20 Cd1 N4 O5
|
O=C([O-])C=CC(=O)[O-]->[Cd+2]12(<-[OH2])(<-[n]3cccc4ccc5ccc[n]->1c5c43)<-[n]1cccc3ccc4ccc[n]->2c4c31
|
c1cc2ccc3ccc[n]4->[Cd+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21
| 606.046728 | 1.7812 | 115 | true | false | false |
AGOZIJ
|
Cl[Cd]12(Cl)(O=C(NN1=C1CCCCC1=NNC(=O)c1ccc(F)cc1)c1ccc(F)cc1)O=C(NN2=C1CCCCC1=NNC(=O)c1ccc(F)cc1)c1ccc(F)cc1
|
O=C(NN=C1CCCCC1=N1NC(=O->[Cd+2]<-12(<-[Cl-])(<-[Cl-])<-O=C(NN->2=C1CCCCC1=NNC(=O)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1
|
O=C(NN=C1CCCCC1=N1NC(=O->[Cd+2]<-12(<-[Cl-])(<-[Cl-])<-O=C(NN->2=C1CCCCC1=NNC(=O)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1
|
C40 H36 Cd1 Cl2 F4 N8 O4
|
O=C(NN=C1CCCCC1=[N]1NC(=[O]->[Cd+2]<-12(<-[Cl-])(<-[Cl-])<-[O]=C(N[N]->2=C1CCCCC1=NNC(=O)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1
|
O=C(NN=C1CCCCC1=[N]1NC(=[O]->[Cd+2]<-12<-[O]=C(N[N]->2=C1CCCCC1=NNC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
| 952.120628 | 0.8267 | 141.38 | true | false | false |
AJIPEO
|
CN1(C)CC[NH2][Cd]21([NH2]CCN2(C)C)([Se]C#N)[Se]C#N
|
CN1(C)CCN->[Cd+2]<-12(<-NCCN->2(C)C)(<-[Se-]C#N)<-[Se-]C#N
|
CN1(C)CCN->[Cd+2]<-12(<-NCCN->2(C)C)(<-[Se-]C#N)<-[Se-]C#N
|
C10 H24 Cd1 N6 Se2
|
C[N]1(C)CC[NH2]->[Cd+2]<-12(<-[NH2]CC[N]->2(C)C)(<-[Se-]C#N)<-[Se-]C#N
| null | 501.942646 | -1.71714 | 81.78 | true | false | false |
AKANUV
|
Br[Cd](Br)([Br-])[N-]=C=S
|
S=C=[N-]->[Cd+2](<-[Br-])(<-[Br-])<-[Br-]
|
S=C=[N-]->[Cd+2](<-[Br-])(<-[Br-])<-[Br-]
|
C1 Br3 Cd1 N1 S1 2-
|
S=C=[N-]->[Cd+2](<-[Br-])(<-[Br-])<-[Br-]
| null | 408.634612 | -8.3319 | 14.1 | true | false | false |
AJUSUV
|
COc1ccc(cc1)c1cc2n3c(c1)c1ccccn1[Cd+2]143(n3ccccc23)n2c(cccc2c2c(OC)cccc2OC)c2cc(cc(n12)c1cccc(n41)c1c(OC)cccc1OC)c1ccccc1
|
COc1ccc(-c2cc3-c4ccccn4->[Cd+2]456(<-n7ccccc7-c(c2)n->43)<-n2c(-c3c(OC)cccc3OC)cccc2-c2cc(-c3ccccc3)cc(-c3cccc(-c4c(OC)cccc4OC)n->53)n->62)cc1
|
COc1ccc(-c2cc3-c4ccccn4->[Cd+2]456(<-n7ccccc7-c(c2)n->43)<-n2c(-c3c(OC)cccc3OC)cccc2-c2cc(-c3ccccc3)cc(-c3cccc(-c4c(OC)cccc4OC)n->53)n->62)cc1
|
C59 H48 Cd1 N6 O5 2+
|
COc1ccc(-c2cc3-c4cccc[n]4->[Cd+2]456(<-[n]7ccccc7-c(c2)[n]->43)<-[n]2c(-c3c(OC)cccc3OC)cccc2-c2cc(-c3ccccc3)cc(-c3cccc(-c4c(OC)cccc4OC)[n]->53)[n]->62)cc1
|
c1ccc(-c2cc3-c4cccc[n]4->[Cd+2]456(<-[n]7ccccc7-c(c2)[n]->43)<-[n]2c(-c3ccccc3)cccc2-c2cc(-c3ccccc3)cc(-c3cccc(-c4ccccc4)[n]->53)[n]->62)cc1
| 1,034.27088 | 13.1197 | 81.55 | false | true | false |
AKIKIQ
|
[OH2][Cd]([OH2])([OH2])(OC(=O)CN1N=C(C)C(=C1C)C(O)=O)(OC(=O)CN1N=C(C)C(=C1C)C(O)=O)n1ccc(cc1)c1ccncc1
|
Cc1nn(CC(=O)[O-]->[Cd+2](<-O)(<-O)(<-O)(<-[O-]C(=O)Cn2nc(C)c(C(=O)O)c2C)<-n2ccc(-c3ccncc3)cc2)c(C)c1C(=O)O
|
Cc1nn(CC(=O)[O-]->[Cd+2](<-O)(<-O)(<-O)(<-[O-]C(=O)Cn2nc(C)c(C(=O)O)c2C)<-n2ccc(-c3ccncc3)cc2)c(C)c1C(=O)O
|
C26 H32 Cd1 N6 O11
|
Cc1nn(CC(=O)[O-]->[Cd+2](<-[OH2])(<-[OH2])(<-[OH2])(<-[O-]C(=O)Cn2nc(C)c(C(=O)O)c2C)<-[n]2ccc(-c3ccncc3)cc2)c(C)c1C(=O)O
|
O=C(Cn1cccn1)[O-]->[Cd+2](<-[O-]C(=O)Cn1cccn1)<-[n]1ccc(-c2ccncc2)cc1
| 718.116264 | -2.43692 | 254.47 | false | true | false |
AKANUW
|
CC1=CC(=N2N1[C-]1N3N(=C(C)C=C3C)[Cd+]2(N([Si](C)(C)C)[Si](C)(C)C)N2=C(C)C=C(C)N12)C
|
Cc1cc(C)n2->[Cd+2]3(<-n4c(C)cc(C)n4[C-](n12)n1c(C)cc(C)n->31)<-[N-]([Si](C)(C)C)[Si](C)(C)C
|
Cc1cc(C)n2->[Cd+2]3(<-n4c(C)cc(C)n4[C-](n12)n1c(C)cc(C)n->31)<-[N-]([Si](C)(C)C)[Si](C)(C)C
|
C22 H39 Cd1 N7 Si2
|
Cc1cc(C)[n]2->[Cd+2]3(<-[n]4c(C)cc(C)n4[C-](n12)n1c(C)cc(C)[n]->31)<-[N-]([Si](C)(C)C)[Si](C)(C)C
|
c1cn2[C-]3n4ccc[n]4->[Cd+2](<-[n]2c1)<-[n]1cccn13
| 571.183906 | 5.54571 | 38.39 | false | true | false |
AKEPUB
|
Cc1ccn2[BH]3n4ccc(C)n4[Cd]45(n12)(n1c(C)ccn31)n1c(C)ccn1[BH](n1ccc(C)n41)n1ccc(C)n51
|
Cc1cc[n+]2[BH-]3[n+]4ccc(C)[n-]4->[Cd+2]45(<-[n-]12)(<-[n-]1c(C)cc[n+]13)<-[n-]1c(C)cc[n+]1[BH-]([n+]1ccc(C)[n-]->41)[n+]1ccc(C)[n-]->51
|
Cc1ccn2[BH-]3n4ccc(C)n4->[Cd+2]45(<-n12)(<-n1c(C)ccn13)<-n1c(C)ccn1[BH-](n1ccc(C)n->41)n1ccc(C)n->51
|
C24 H32 B2 Cd1 N12
|
Cc1ccn2[BH-]3n4ccc(C)[n]4->[Cd+2]45(<-[n]12)(<-[n]1c(C)ccn13)<-[n]1c(C)ccn1[BH-](n1ccc(C)[n]->41)n1ccc(C)[n]->51
|
c1cn2[BH-]3n4ccc[n]4->[Cd+2]45(<-[n]2c1)(<-[n]1cccn13)<-[n]1cccn1[BH-](n1ccc[n]->41)n1ccc[n]->51
| 624.209258 | 1.72402 | 64.98 | true | false | false |
ALAKON
|
CC(C)c1cccc(C(C)C)c1N1C(=CC(=N(c2c(cccc2C(C)C)C(C)C)[Cd]1(O=CN(C)C)c1c(F)c(F)c(F)c(F)c1F)C)C
|
CC1=CC(C)=N(c2c(C(C)C)cccc2C(C)C)->[Cd+2](<-O=CN(C)C)(<-[c-]2c(F)c(F)c(F)c(F)c2F)<-[N-]1c1c(C(C)C)cccc1C(C)C
|
CC1=CC(C)=N(c2c(C(C)C)cccc2C(C)C)->[Cd+2](<-O=CN(C)C)(<-[c-]2c(F)c(F)c(F)c(F)c2F)<-[N-]1c1c(C(C)C)cccc1C(C)C
|
C38 H48 Cd1 F5 N3 O1
|
CC1=CC(C)=[N](c2c(C(C)C)cccc2C(C)C)->[Cd+2](<-[O]=CN(C)C)(<-[c-]2c(F)c(F)c(F)c(F)c2F)<-[N-]1c1c(C(C)C)cccc1C(C)C
|
C=[N](c1ccccc1)->[Cd+2](<-[NH-]c1ccccc1)<-[c-]1ccccc1
| 771.275113 | 11.76599 | 26.34 | true | false | false |
ALAKUT
|
CC(C)c1cccc(C(C)C)c1N1[Cd](c2c(F)c(F)c(F)c(F)c2F)N(=C(C)C=C1C)c1c(cccc1C(C)C)C(C)C
|
CC1=CC(C)=N(c2c(C(C)C)cccc2C(C)C)->[Cd+2](<-[c-]2c(F)c(F)c(F)c(F)c2F)<-[N-]1c1c(C(C)C)cccc1C(C)C
|
CC1=CC(C)=N(c2c(C(C)C)cccc2C(C)C)->[Cd+2](<-[c-]2c(F)c(F)c(F)c(F)c2F)<-[N-]1c1c(C(C)C)cccc1C(C)C
|
C35 H41 Cd1 F5 N2
|
CC1=CC(C)=[N](c2c(C(C)C)cccc2C(C)C)->[Cd+2](<-[c-]2c(F)c(F)c(F)c(F)c2F)<-[N-]1c1c(C(C)C)cccc1C(C)C
|
C=[N](c1ccccc1)->[Cd+2](<-[NH-]c1ccccc1)<-[c-]1ccccc1
| 698.222349 | 12.06159 | 11.8 | true | false | false |
ALEJUW
|
[NH3+]CP(=O)(C[NH3+])[O-][Cd]([OH2])([OH2])(Cl)(Cl)[O-]P(=O)(C[NH3+])C[NH3+]
|
[NH3+]CP(=O)(C[NH3+])[O-]->[Cd+2](<-O)(<-O)(<-[Cl-])(<-[Cl-])<-[O-]P(=O)(C[NH3+])C[NH3+]
|
[NH3+]CP(=O)(C[NH3+])[O-]->[Cd+6](<-[O-2])(<-[O-2])(<-[Cl-])(<-[Cl-])<-[O-]P(=O)(C[NH3+])C[NH3+]
|
C4 H24 Cd1 Cl2 N4 O6 P2 2+
|
[NH3+]CP(=O)(C[NH3+])[O-]->[Cd+6](<-[O-2])(<-[O-2])(<-[Cl-])(<-[Cl-])<-[O-]P(=O)(C[NH3+])C[NH3+]
| null | 465.925774 | -10.0445 | 207.1 | true | false | false |
ALODIQ
|
Cl[Cd]12(Cl)n3c(C)cccc3c3cccc(n13)c1cccc(C)n21
|
Cc1cccc2-c3cccc4-c5cccc(C)n5->[Cd+2](<-[Cl-])(<-[Cl-])(<-n12)<-n34
|
Cc1cccc2-c3cccc4-c5cccc(C)n5->[Cd+2](<-[Cl-])(<-[Cl-])(<-n12)<-n34
|
C17 H15 Cd1 Cl2 N3
|
Cc1cccc2-c3cccc4-c5cccc(C)[n]5->[Cd+2](<-[Cl-])(<-[Cl-])(<-[n]12)<-[n]34
|
c1cc[n]2->[Cd+2]3<-[n]4ccccc4-c4cccc(-c2c1)[n]->34
| 444.967661 | -2.17206 | 17.7 | true | false | false |
AKAPEI
|
CC1=CC(=N2N1[C-]1N3N(=C(C)C=C3C)[Cd+2]2(N2=C(C)C=C(C)N12)[C-](N1C=CC=N1)(N1C=CC=N1)N1C=CC=N1)C
|
Cc1cc(C)n2->[Cd+2]3(<-n4c(C)cc(C)n4[C-](n12)n1c(C)cc(C)n->31)<-[C-](n1cccn1)(n1cccn1)n1cccn1
|
Cc1cc(C)n2->[Cd+2]3(<-n4c(C)cc(C)n4[C-](n12)n1c(C)cc(C)n->31)<-[C-](n1cccn1)(n1cccn1)n1cccn1
|
C26 H30 Cd1 N12
|
Cc1cc(C)[n]2->[Cd+2]3(<-[n]4c(C)cc(C)n4[C-](n12)n1c(C)cc(C)[n]->31)<-[C-](n1cccn1)(n1cccn1)n1cccn1
|
c1cnn([C-](n2cccn2)(n2cccn2)->[Cd+2]23<-[n]4cccn4[C-](n4ccc[n]->24)n2ccc[n]->32)c1
| 624.174997 | 3.00561 | 85.95 | false | true | false |
ALIHIM
|
[OH2][Cd+2]12([OH2])(n3cccc4ccc5cccn1c5c34)n1cccc3ccc4cccn2c4c13
|
O->[Cd+2]12(<-O)(<-n3cccc4ccc5cccn->1c5c43)<-n1cccc3ccc4cccn->2c4c31
|
[O-2]->[Cd+6]12(<-[O-2])(<-n3cccc4ccc5cccn->1c5c43)<-n1cccc3ccc4cccn->2c4c31
|
C24 H20 Cd1 N4 O2 2+
|
[O-2]->[Cd+6]12(<-[O-2])(<-[n]3cccc4ccc5ccc[n]->1c5c43)<-[n]1cccc3ccc4ccc[n]->2c4c31
|
c1cc2ccc3ccc[n]4->[Cd+6]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21
| 506.029587 | 5.3259 | 63.4 | false | true | false |
ALODEM
|
Cl[Cd]12(Cl)n3c(C)cccc3c3cccc(n13)c1cccc(C)n21
|
Cc1cccc2-c3cccc4-c5cccc(C)n5->[Cd+2](<-[Cl-])(<-[Cl-])(<-n12)<-n34
|
Cc1cccc2-c3cccc4-c5cccc(C)n5->[Cd+2](<-[Cl-])(<-[Cl-])(<-n12)<-n34
|
C17 H15 Cd1 Cl2 N3
|
Cc1cccc2-c3cccc4-c5cccc(C)[n]5->[Cd+2](<-[Cl-])(<-[Cl-])(<-[n]12)<-[n]34
|
c1cc[n]2->[Cd+2]3<-[n]4ccccc4-c4cccc(-c2c1)[n]->34
| 444.967661 | -2.17206 | 17.7 | true | false | false |
ALULIF
|
I[Cd]12(I)O=C(COc3ccc(Cl)cc3)NN1=Cc1ccccn21
|
Clc1ccc(OCC2NN3=Cc4ccccn4->[Cd+2]<-3(<-[I-])(<-[I-])<-O=2)cc1
|
Clc1ccc(OCC2NN3=Cc4ccccn4->[Cd+2]<-3(<-[I-])(<-[I-])<-O=2)cc1
|
C14 H12 Cd1 Cl1 I2 N3 O2
|
Clc1ccc(OCC2N[N]3=Cc4cccc[n]4->[Cd+2]<-3(<-[I-])(<-[I-])<-[O]=2)cc1
|
O=C(COc1ccccc1)NN=Cc1cccc[nH]1
| 656.774109 | -3.7304 | 44.36 | true | false | false |
ALULEB
|
Br[Cd]12(Br)(O=C(COc3ccc(Cl)cc3)NN1=Cc1ccccn1)O=C(COc1ccc(Cl)cc1)NN2=Cc1ccccn1
|
Clc1ccc(OCC2NN(=Cc3ccccn3)->[Cd+2]3(<-[Br-])(<-[Br-])(<-O=2)<-O=C(COc2ccc(Cl)cc2)NN->3=Cc2ccccn2)cc1
|
Clc1ccc(OCC2NN(=Cc3ccccn3)->[Cd+2]3(<-[Br-])(<-[Br-])(<-O=2)<-O=C(COc2ccc(Cl)cc2)NN->3=Cc2ccccn2)cc1
|
C28 H24 Br2 Cd1 Cl2 N6 O4
|
Clc1ccc(OCC2N[N](=Cc3ccccn3)->[Cd+2]3(<-[Br-])(<-[Br-])(<-[O]=2)<-[O]=C(COc2ccc(Cl)cc2)N[N]->3=Cc2ccccn2)cc1
|
C(c1ccccn1)=[N]1NC(COc2ccccc2)=[O]->[Cd+2]<-12<-[O]=C(COc1ccccc1)N[N]->2=Cc1ccccn1
| 849.863641 | -1.4663 | 102.7 | false | true | false |
AMAKIK
|
[OH2][Cd]([OH2])([OH2])([OH2])(OS(=O)(=O)[O-])OS(=O)(=O)[O-]
|
O=S(=O)([O-])[O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[O-]S(=O)(=O)[O-]
|
O=S(=O)([O-])[O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[O-]S(=O)(=O)[O-]
|
H8 Cd1 O12 S2 2-
|
O=S(=O)([O-])[O-]->[Cd+2](<-[OH2])(<-[OH2])(<-[OH2])(<-[OH2])<-[O-]S(=O)(=O)[O-]
| null | 377.850173 | -5.5471 | 228.6 | true | false | false |
AMINES
|
N#C[N-]C#N[Cd+2]12([NH2]c3cccc4cccc([NH2]1)c34)([NH2]c1cccc3cccc([NH2]2)c13)N#C[N-]C#N
|
N#C[N-]C#N->[Cd+2]12(<-N#C[N-]C#N)(<-Nc3cccc4cccc(N->1)c34)<-Nc1cccc3cccc(N->2)c13
|
N#CN=C=[N-]->[Cd+2]12(<-[N-]=C=NC#N)(<-Nc3cccc4cccc(N->1)c34)<-Nc1cccc3cccc(N->2)c13
|
C24 H20 Cd1 N10
|
N#CN=C=[N-]->[Cd+2]12(<-[N-]=C=NC#N)(<-[NH2]c3cccc4cccc([NH2]->1)c34)<-[NH2]c1cccc3cccc([NH2]->2)c13
|
c1cc2[NH2]->[Cd+2]3(<-[NH2]c4cccc(c1)c24)<-[NH2]c1cccc2cccc([NH2]->3)c12
| 562.090599 | 4.42746 | 168.9 | true | false | false |
APURCD
|
[OH2][Cd]1234([OH2])(OC5=C(N1=C1C(=O)NC(=O)NC1=O2)C(=O)NC(=O)N5)OC1=C(N3=C2C(=O)NC(=O)NC2=O4)C(=O)NC(=O)N1
|
O=C1NC(=O)C2=N3c4c([O-]->[Cd+2]<-356(<-O)(<-O)(<-O=C2N1)<-O=C1NC(=O)NC(=O)C1=N->5c1c([O-]->6)[nH]c(=O)[nH]c1=O)[nH]c(=O)[nH]c4=O
|
O=c1[nH]c([O-])c([N-]2c3c([O-]->[Cd+6]<-245(<-O)(<-O)<-[O-]c2[nH]c(=O)[nH]c(=O)c2[N-]->4c2c([O-]->5)[nH]c(=O)[nH]c2=O)[nH]c(=O)[nH]c3=O)c(=O)[nH]1
|
C16 H12 Cd1 N10 O14
|
O=c1[nH]c([O-])c([N-]2c3c([O-]->[Cd+6]<-245(<-[OH2])(<-[OH2])<-[O-]c2[nH]c(=O)[nH]c(=O)c2[N-]->4c2c([O-]->5)[nH]c(=O)[nH]c2=O)[nH]c(=O)[nH]c3=O)c(=O)[nH]1
|
O=c1[nH]cc([N-]2c3c([O-]->[Cd+6]<-245<-[O-]c2[nH]c(=O)[nH]c(=O)c2[N-]->4c2c([O-]->5)[nH]c(=O)[nH]c2=O)[nH]c(=O)[nH]c3=O)c(=O)[nH]1
| 681.956804 | -4.5935 | 377.44 | false | true | false |
AMIDOR
|
S1C(=NN2=C(c3ccccc3)c3ccccn3[Cd]3412SC(=NN3=C(c1ccccc1)c1ccccn41)NC1CCCCC1)NC1CCCCC1
|
c1ccc(C2c3ccccn3->[Cd+2]345(<-[S-]C(=NN->3=2)NC2CCCCC2)<-[S-]C(=NN->4=C(c2ccccc2)c2ccccn->52)NC2CCCCC2)cc1
|
C1=CC2=C(c3ccccc3)N3=NC(NC4CCCCC4)=S->[Cd+2]<-345(<-S=C(N=N->4C(=C3C=CC=C[N-]->53)c3ccccc3)NC3CCCCC3)<-[N-]2C=C1
|
C38 H42 Cd1 N8 S2
|
C1=CC2=C(c3ccccc3)[N]3=NC(NC4CCCCC4)=[S]->[Cd+2]<-345(<-[S]=C(N=[N]->4C(=C3C=CC=C[N-]->53)c3ccccc3)NC3CCCCC3)<-[N-]2C=C1
|
C1=CC2=C(c3ccccc3)[N]3=NC(NC4CCCCC4)=[S]->[Cd+2]<-345(<-[S]=C(N=[N]->4C(=C3C=CC=C[N-]->53)c3ccccc3)NC3CCCCC3)<-[N-]2C=C1
| 788.200744 | 10.9411 | 72.38 | false | true | false |
AMATEP
|
[OH2][Cd]([OH2])([OH2])([OH2])(OS(=O)(=O)[O-])OS(=O)(=O)[O-]
|
O=S(=O)([O-])[O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[O-]S(=O)(=O)[O-]
|
O=S(=O)([O-])[O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[O-]S(=O)(=O)[O-]
|
H8 Cd1 O12 S2 2-
|
O=S(=O)([O-])[O-]->[Cd+2](<-[OH2])(<-[OH2])(<-[OH2])(<-[OH2])<-[O-]S(=O)(=O)[O-]
| null | 377.850173 | -5.5471 | 228.6 | true | false | false |
AQADIF
|
C1C[S]2CC[S]3CC[S]1[Cd+2]1423[S]2CC[S]1CC[S]4CC2
|
C1CS2->[Cd+2]345(<-S1CCS->3CC2)<-S1CCS->4CCS->5CC1
|
C1CS2->[Cd+2]345(<-S1CCS->3CC2)<-S1CCS->4CCS->5CC1
|
C12 H24 Cd1 S6 2+
|
C1C[S]2->[Cd+2]345(<-[S]1CC[S]->3CC2)<-[S]1CC[S]->4CC[S]->5CC1
|
C1C[S]2->[Cd+2]345(<-[S]1CC[S]->3CC2)<-[S]1CC[S]->4CC[S]->5CC1
| 473.922488 | 4.3967 | 0 | true | false | false |
AQAMEM
|
O=N1O[Cd+]23456(O1)[OH]CCN2=Cc1ccccc1O3CCCO4c1ccccc1C=N5CC[OH]6
|
O=[N+]1[O-]->[Cd+2]23456(<-[O-]1)<-OCCN->2=Cc1ccccc1O->3CCCO->4c1ccccc1C=N->5CCO->6
|
O=[N+]([O-])[O-]->[Cd+3]1234<-O[CH-]CN->1=Cc1ccccc1O->2CCCOc1ccccc1C=N->3CCO->4
|
C21 H26 Cd1 N3 O7 1+
|
O=[N+]([O-])[O-]->[Cd+3]1234<-[OH][CH-]C[N]->1=Cc1ccccc1[O]->2CCCOc1ccccc1C=[N]->3CC[OH]->4
|
c1ccc(OCCCOc2ccccc2)cc1
| 545.07206 | 2.50499 | 103.77 | false | true | false |
AROPAA
|
API_smiles_missing
| null |
CC.CC.[Cd-4].[H+].[H+].[H+].[H+].[H][H].[H][H].[H][H].[H][H]
|
C4 H12 Cd1
|
CC.CC.[Cd-4].[H+].[H+].[H+].[H+].[H][H].[H][H].[H][H].[H][H]
| null | 186.091159 | 3.4839 | 0 | true | false | false |
AQOKOG
|
[OH2][Cd]123(ON(=O)O1)(ON(=O)=O)n1ccccc1c1cc(cc(n21)c1ccccn31)c1ccncc1
|
O=[N+]([O-])[O-]->[Cd+2]123(<-O)(<-[O-][N+](=O)[O-]->1)<-n1ccccc1-c1cc(-c4ccncc4)cc(-c4ccccn->24)n->31
|
O=[N+]([O-])[O-]->[Cd+2]123(<-O)(<-[O-][N+](=O)[O-]->1)<-n1ccccc1-c1cc(-c4ccncc4)cc(-c4ccccn->24)n->31
|
C20 H16 Cd1 N6 O7
|
O=[N+]([O-])[O-]->[Cd+2]123(<-[OH2])(<-[O-][N+](=O)[O-]->1)<-[n]1ccccc1-c1cc(-c4ccncc4)cc(-c4cccc[n]->24)[n]->31
|
c1cc[n]2->[Cd+2]3<-[n]4ccccc4-c4cc(-c5ccncc5)cc(-c2c1)[n]->34
| 566.011405 | 2.5053 | 150.61 | true | false | false |
AROFEV
|
O=N1O[Cd]2345(O1)(ON(=O)O2)n1ccccc1CN3(Cc1ccccn41)c1cccc2cccn5c12
|
O=[N+]1[O-]->[Cd+2]2345(<-[O-]1)(<-[O-][N+](=O)[O-]->2)<-n1ccccc1CN->3(Cc1ccccn->41)c1cccc2cccn->5c12
|
O=[N+]([O-])[O-]->[Cd+2]1234(<-[O-][N+](=O)[O-]->1)<-n1ccccc1CN->2(Cc1ccccn->31)c1cccc2cccn->4c12
|
C21 H18 Cd1 N6 O6
|
O=[N+]([O-])[O-]->[Cd+2]1234(<-[O-][N+](=O)[O-]->1)<-[n]1ccccc1C[N]->2(Cc1cccc[n]->31)c1cccc2ccc[n]->4c12
|
c1cc[n](->[Cd+2]23<-[n]4ccccc4C[NH]->2c2cccc4ccc[n]->3c24)cc1
| 564.032141 | 3.294 | 114.82 | false | true | false |
AQUFAU
|
Cc1ccc(cc1)S(=O)(=O)N=C1O[Cd]234(ON(=O)=O)[NH]5CCCN2(CCN3(CCCN4(CC5)Cc2ccccc2)C1)Cc1ccccc1
|
Cc1ccc(S(=O)(=O)N=C2CN34->[Cd+2]56(<-[O-]2)(<-[O-][N+](=O)[O-])<-N(CCCN->5(Cc2ccccc2)CC3)CCN->6(Cc2ccccc2)CCC4)cc1
|
Cc1ccc(S(=O)(=O)N=C2CN34->[Cd+2]56(<-[O-]2)(<-[O-][N+](=O)[O-])<-N(CCCN->5(Cc2ccccc2)CC3)CCN->6(Cc2ccccc2)CCC4)cc1
|
C33 H44 Cd1 N6 O6 S1
|
Cc1ccc(S(=O)(=O)N=C2C[N]34->[Cd+2]56(<-[O-]2)(<-[O-][N+](=O)[O-])<-[NH](CCC[N]->5(Cc2ccccc2)CC3)CC[N]->6(Cc2ccccc2)CCC4)cc1
|
O=S(=O)(N=C[O-]->[Cd+2]123<-[NH]4CCC[N]->1(Cc1ccccc1)CC[NH]->2CCC[N]->3(Cc1ccccc1)CC4)c1ccccc1
| 766.207663 | 3.80862 | 119.64 | false | true | false |
AROXAG
|
Fc1ccccc1N1N=N(c2ccccc2F)[Cd]21(N(N=N2c1ccccc1F)c1ccccc1F)(n1ccccc1)n1ccccc1
|
Fc1ccccc1N1=N[N-](c2ccccc2F)->[Cd+2]<-12(<-N(=N[N-]->2c1ccccc1F)c1ccccc1F)(<-n1ccccc1)<-n1ccccc1
|
Fc1ccccc1N1=N[N-](c2ccccc2F)->[Cd+2]<-12(<-N(=N[N-]->2c1ccccc1F)c1ccccc1F)(<-n1ccccc1)<-n1ccccc1
|
C34 H26 Cd1 F4 N8
|
Fc1ccccc1[N]1=N[N-](c2ccccc2F)->[Cd+2]<-12(<-[N](=N[N-]->2c1ccccc1F)c1ccccc1F)(<-[n]1ccccc1)<-[n]1ccccc1
|
c1ccc([N]2=N[N-](c3ccccc3)->[Cd+2]<-23(<-[N](=N[N-]->3c2ccccc2)c2ccccc2)(<-[n]2ccccc2)<-[n]2ccccc2)cc1
| 736.125014 | 11.4985 | 60.12 | false | true | false |
ANUDIZ
|
[H]1B234[BH]567[BH]89%10[BH]%11%12[BH]%1358[BH]58%11[BH]%119%12[BH]26%10B35%11([H][Cd]231(n1ccccc1c1ccccn21)n1ccccc1c1ccccn31)[BH]47%138
| null | null |
C20 H26 B10 Cd1 N4
| null | null | null | null | null | true | false | false |
AROYIQ
|
Cl[Cd](Cl)([Cl-])N1=NN(CCCC)c2ccccc12
|
CCCCn1nn(->[Cd+2](<-[Cl-])(<-[Cl-])<-[Cl-])c2ccccc21
|
CCC[CH-]n1nn(->[Cd+3](<-[Cl-])(<-[Cl-])<-[Cl-])c2ccccc21
|
C10 H13 Cd1 Cl3 N3 1-
|
CCC[CH-]n1n[n](->[Cd+3](<-[Cl-])(<-[Cl-])<-[Cl-])c2ccccc21
|
c1ccc2[nH]n[nH]c2c1
| 392.913588 | -6.74921 | 23.72 | true | false | false |
ASEKEQ
|
[OH2][Cd]([OH2])([OH2])([OH2])(N1N=NC(=N1)c1cc(cc(c1)C(O)=O)C(O)=O)N1N=NC(=N1)c1cc(cc(c1)C(O)=O)C(O)=O
|
O=C(O)c1cc(C(=O)O)cc(-c2nn[n-](->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[n-]3nnc(-c4cc(C(=O)O)cc(C(=O)O)c4)n3)n2)c1
|
O=C(O)c1cc(C(=O)O)cc(-c2nn[n-](->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[n-]3nnc(-c4cc(C(=O)O)cc(C(=O)O)c4)n3)n2)c1
|
C18 H18 Cd1 N8 O12
|
O=C(O)c1cc(C(=O)O)cc(-c2nn[n-](->[Cd+2](<-[OH2])(<-[OH2])(<-[OH2])(<-[OH2])<-[n-]3nnc(-c4cc(C(=O)O)cc(C(=O)O)c4)n3)n2)c1
|
c1ccc(-c2nn[n-](->[Cd+2]<-[n-]3nnc(-c4ccccc4)n3)n2)cc1
| 652.007777 | -3.5169 | 329.94 | false | true | false |
ASUTIS
|
S=C1SC2=C(S[Cd]3(S2)SC2=C(SC(=S)S2)[S-]3)S1
|
S=c1sc2[S-]->[Cd+3]3(<-[S-]c2s1)<-[S-]c1sc(=S)sc1[S-]->3
|
S=C1SC2=S->[Cd-]3(<-S=C2S1)<-S=C1SC(=S)SC1=S->3
|
C6 Cd1 S10 1-
|
S=C1SC2=[S]->[Cd-]3(<-[S]=C2S1)<-[S]=C1SC(=S)SC1=[S]->3
|
S=C1SC2=[S]->[Cd-]3(<-[S]=C2S1)<-[S]=C1SC(=S)SC1=[S]->3
| 505.624617 | 4.8097 | 0 | false | true | false |
AVASOH
|
I[Cd](I)([I-])[I-]
|
[I-]->[Cd+2](<-[I-])(<-[I-])<-[I-]
|
[I-]->[Cd+2](<-[I-])(<-[I-])<-[I-]
|
Cd1 I4 2-
|
[I-]->[Cd+2](<-[I-])(<-[I-])<-[I-]
| null | 621.522348 | -11.9865 | 0 | true | false | false |
AWAYAY
|
[OH2][Cd]123(ON(=O)O1)(ON(=O)=O)N1=C(SCC1)N1CCSC1=N2c1ccccn31
|
O=[N+]([O-])[O-]->[Cd+2]123(<-O)(<-[O-][N+](=O)[O-]->1)<-N1=C(N4CCSC4=N->2c2ccccn->32)SCC1
|
O=[N+]([O-])[O-]->[Cd+2]123(<-O)(<-[O-][N+](=O)[O-]->1)<-N1=C(N4CCSC4=N->2c2ccccn->32)SCC1
|
C11 H14 Cd1 N6 O7 S2
|
O=[N+]([O-])[O-]->[Cd+2]123(<-[OH2])(<-[O-][N+](=O)[O-]->1)<-[N]1=C(N4CCSC4=[N]->2c2cccc[n]->32)SCC1
|
c1cc[n]2->[Cd+2]3<-[N]4=C(N5CCSC5=[N]->3c2c1)SCC4
| 519.939897 | 0.4584 | 140.96 | false | true | false |
ATOSIO01
|
Cl[Cd](Cl)([Cl-])[Cl-]
|
[Cl-]->[Cd+2](<-[Cl-])(<-[Cl-])<-[Cl-]
|
[Cl-]->[Cd+2](<-[Cl-])(<-[Cl-])<-[Cl-]
|
Cd1 Cl4 2-
|
[Cl-]->[Cd+2](<-[Cl-])(<-[Cl-])<-[Cl-]
| null | 253.779866 | -11.9865 | 0 | true | false | false |
AWOHIE
|
Brc1ccc2O[Cd]345(Oc6ccc(Br)cc6C=N3CC[OH]4)[OH]CCN5=Cc2c1
|
Brc1ccc2[O-]->[Cd+2]345(<-[O-]c6ccc(Br)cc6C=N->3CCO->4)<-OCCN->5=Cc2c1
|
Brc1ccc2[O-]->[Cd+2]345(<-[O-]c6ccc(Br)cc6C=N->3CCO->4)<-OCCN->5=Cc2c1
|
C18 H18 Br2 Cd1 N2 O4
|
Brc1ccc2[O-]->[Cd+2]345(<-[O-]c6ccc(Br)cc6C=[N]->3CC[OH]->4)<-[OH]CC[N]->5=Cc2c1
|
c1ccc([O-]->[Cd+2]<-[O-]c2ccccc2)cc1
| 597.86669 | 4.0057 | 60 | false | true | false |
AWOXOA
|
I[Cd](I)(N1=C(N(CC2=CC=CO2)c2ccccc12)C1=CC=CO1)N1=C(N(CC2=CC=CO2)c2ccccc12)C1=CC=CO1
|
[I-]->[Cd+2](<-[I-])(<-n1c(-c2ccco2)n(Cc2ccco2)c2ccccc21)<-n1c(-c2ccco2)n(Cc2ccco2)c2ccccc21
|
[I-]->[Cd+2](<-[I-])(<-n1c(-c2ccco2)n(Cc2ccco2)c2ccccc21)<-n1c(-c2ccco2)n(Cc2ccco2)c2ccccc21
|
C32 H24 Cd1 I2 N4 O4
|
[I-]->[Cd+2](<-[I-])(<-[n]1c(-c2ccco2)n(Cc2ccco2)c2ccccc21)<-[n]1c(-c2ccco2)n(Cc2ccco2)c2ccccc21
|
c1coc(Cn2c(-c3ccco3)[n](->[Cd+2]<-[n]3c(-c4ccco4)n(Cc4ccco4)c4ccccc43)c3ccccc32)c1
| 895.89206 | 1.8807 | 74.22 | true | false | false |
AXIVUY
|
[OH2][Cd+2]([OH2])([NH2]CC)([NH2]CC)([NH2]CC)[NH2]CC
|
CCN->[Cd+2](<-O)(<-O)(<-NCC)(<-NCC)<-NCC
|
CCN->[Cd+2](<-O)(<-O)(<-NCC)(<-NCC)<-NCC
|
C8 H32 Cd1 N4 O2 2+
|
CC[NH2]->[Cd+2](<-[OH2])(<-[OH2])(<-[NH2]CC)(<-[NH2]CC)<-[NH2]CC
| null | 330.154788 | -1.7919 | 114.2 | true | false | false |
AXUDAA
|
Cl[Cd]12(Cl)O=C3N(C)C(=O)N(C)c4nc(C)c(n1c34)C1=N2c2ccccc2NC(C)(C1)c1nc2C(=O)N(C)C(=O)N(C)c2nc1C
|
Cc1nc2c(nc1C1(C)CC3c4c(C)nc5c6c(=O->[Cd+2](<-[Cl-])(<-[Cl-])(<-N=3c3ccccc3N1)<-n46)n(C)c(=O)n5C)c(=O)n(C)c(=O)n2C
|
Cc1nc2c(nc1C1(C)CC3c4c(C)nc5c(c(=O)n(C)c(=O)n5C)n4->[Cd+2](<-[Cl-])(<-[Cl-])<-N=3c3ccccc3N1)c(=O)n(C)c(=O)n2C
|
C28 H28 Cd1 Cl2 N10 O4
|
Cc1nc2c(nc1C1(C)CC3c4c(C)nc5c(c(=O)n(C)c(=O)n5C)[n]4->[Cd+2](<-[Cl-])(<-[Cl-])<-[N]=3c3ccccc3N1)c(=O)n(C)c(=O)n2C
|
O=c1[nH]c(=O)c2nc(C3CC4c5cnc6[nH]c(=O)[nH]c(=O)c6[n]5->[Cd+2]<-[N]=4c4ccccc4N3)cnc2[nH]1
| 752.070563 | -5.15806 | 150.5 | true | false | false |
AXURER
|
Cl[Cd](Cl)([S]=C(NC)NC)[S]=C(NC)NC
|
CNC(NC)=S->[Cd+2](<-[Cl-])(<-[Cl-])<-S=C(NC)NC
|
CNC(NC)=S->[Cd+2](<-[Cl-])(<-[Cl-])<-S=C(NC)NC
|
C6 H16 Cd1 Cl2 N4 S2
|
CNC(NC)=[S]->[Cd+2](<-[Cl-])(<-[Cl-])<-[S]=C(NC)NC
| null | 391.922702 | -6.5743 | 48.12 | true | false | false |
AYADIN
|
[OH2][Cd]([OH2])([OH2])([OH2])(n1ccc(cc1)c1nnnn1)n1ccc(cc1)c1nnnn1
| null |
O->[Cd+2](<-O)(<-O)(<-O)(<-[N-]1C=CC(=C2N=NN=N2)C=C1)<-[N-]1C=CC(=C2N=NN=N2)C=C1
|
C12 H16 Cd1 N10 O4
|
[OH2]->[Cd+2](<-[OH2])(<-[OH2])(<-[OH2])(<-[N-]1C=CC(=C2N=NN=N2)C=C1)<-[N-]1C=CC(=C2N=NN=N2)C=C1
|
C1=C[N-](->[Cd+2]<-[N-]2C=CC(=C3N=NN=N3)C=C2)C=CC1=C1N=NN=N1
| 478.038957 | 1.5901 | 202.28 | false | true | false |
AYIMIF
|
[OH2][Cd]([OH2])([OH2])([OH2])(OS(=O)(=O)[O-])OS(=O)(=O)[O-]
|
O=S(=O)([O-])[O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[O-]S(=O)(=O)[O-]
|
O=S(=O)([O-])[O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-[O-]S(=O)(=O)[O-]
|
H8 Cd1 O12 S2 2-
|
O=S(=O)([O-])[O-]->[Cd+2](<-[OH2])(<-[OH2])(<-[OH2])(<-[OH2])<-[O-]S(=O)(=O)[O-]
| null | 377.850173 | -5.5471 | 228.6 | true | false | false |
AWOPAD
|
[OH2][Cd]([OH2])([NH2]c1ccc(Cc2ccc(N)cc2)cc1)([NH2]c1ccc(Cc2ccc(N)cc2)cc1)(OC(C)=O)OC(C)=O
|
CC(=O)[O-]->[Cd+2](<-O)(<-O)(<-Nc1ccc(Cc2ccc(N)cc2)cc1)(<-Nc1ccc(Cc2ccc(N)cc2)cc1)<-[O-]C(C)=O
|
CC(=O)[O-]->[Cd+2](<-O)(<-O)(<-Nc1ccc(Cc2ccc(N)cc2)cc1)(<-Nc1ccc(Cc2ccc(N)cc2)cc1)<-[O-]C(C)=O
|
C30 H38 Cd1 N4 O6
|
CC(=O)[O-]->[Cd+2](<-[OH2])(<-[OH2])(<-[NH2]c1ccc(Cc2ccc(N)cc2)cc1)(<-[NH2]c1ccc(Cc2ccc(N)cc2)cc1)<-[O-]C(C)=O
|
c1ccc(Cc2ccc([NH2]->[Cd+2]<-[NH2]c3ccc(Cc4ccccc4)cc3)cc2)cc1
| 664.182493 | 0.7441 | 188.78 | false | true | false |
AYAZOQ
|
[OH2][Cd]1234(OC(=O)c5cccc(n15)c1cccc(n21)C(=O)O3)n1ccccc1c1ccccn41
|
O=C1[O-]->[Cd+2]234(<-O)(<-[O-]C(=O)c5cccc(-c6cccc1n->26)n->35)<-n1ccccc1-c1ccccn->41
|
O=C1[O-]->[Cd+4]234(<-[O-2])(<-[O-]C(=O)c5cccc(-c6cccc1n->26)n->35)<-n1ccccc1-c1ccccn->41
|
C22 H16 Cd1 N4 O5
|
O=C1[O-]->[Cd+4]234(<-[O-2])(<-[O-]C(=O)c5cccc(-c6cccc1[n]->26)[n]->35)<-[n]1ccccc1-c1cccc[n]->41
|
c1cc[n]2->[Cd+4]3(<-[n]4ccccc4-c2c1)<-[n]1ccccc1-c1cccc[n]->31
| 527.999778 | 0.8929 | 100.24 | false | true | false |
AYIXAI
|
[OH2][Cd+]([OH2])([OH2])([OH2])(OS(=O)(=O)[O-])N1=CN(CN2N=Nc3ccccc23)N=C1
|
O=S(=O)([O-])[O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-n1cnn(Cn2nnc3ccccc32)c1
|
O=S(=O)([O-])[O-]->[Cd+2](<-O)(<-O)(<-O)(<-O)<-n1cnn(Cn2nnc3ccccc32)c1
|
C9 H16 Cd1 N6 O8 S1
|
O=S(=O)([O-])[O-]->[Cd+2](<-[OH2])(<-[OH2])(<-[OH2])(<-[OH2])<-[n]1cnn(Cn2nnc3ccccc32)c1
|
c1ccc2c(c1)nnn2Cn1c[nH]cn1
| 481.978391 | -3.8956 | 214.53 | true | false | false |
AXUDEE
|
I[Cd]12(I)O=C3N(C)C(=O)N(C)c4nc(C)c(n1c34)C1=N2c2ccccc2NC(C)(C1)c1nc2C(=O)N(C)C(=O)N(C)c2nc1C
|
Cc1nc2c(nc1C1(C)CC3c4c(C)nc5c6c(=O->[Cd+2](<-[I-])(<-[I-])(<-N=3c3ccccc3N1)<-n46)n(C)c(=O)n5C)c(=O)n(C)c(=O)n2C
|
Cc1nc2c(nc1C1(C)CC3c4c(C)nc5c(c(=O)n(C)c(=O)n5C)n4->[Cd+2](<-[I-])(<-[I-])<-N=3c3ccccc3N1)c(=O)n(C)c(=O)n2C
|
C28 H28 Cd1 I2 N10 O4
|
Cc1nc2c(nc1C1(C)CC3c4c(C)nc5c(c(=O)n(C)c(=O)n5C)[n]4->[Cd+2](<-[I-])(<-[I-])<-[N]=3c3ccccc3N1)c(=O)n(C)c(=O)n2C
|
O=c1[nH]c(=O)c2nc(C3CC4c5cnc6[nH]c(=O)[nH]c(=O)c6[n]5->[Cd+2]<-[N]=4c4ccccc4N3)cnc2[nH]1
| 935.941804 | -5.15806 | 150.5 | true | false | false |
AYONIN
|
CC1=CC(=N(N1)[Cd](OC(=O)c1ccccc1N(=O)=O)(OC(=O)c1ccccc1N(=O)=O)(N1=C(C)C=C(C)N1)(N1=C(C)C=C(C)N1)N1=C(C)C=C(C)N1)C
|
Cc1cc(C)n(->[Cd+2](<-[O-]C(=O)c2ccccc2[N+](=O)[O-])(<-[O-]C(=O)c2ccccc2[N+](=O)[O-])(<-n2[nH]c(C)cc2C)(<-n2[nH]c(C)cc2C)<-n2[nH]c(C)cc2C)[nH]1
|
Cc1cc(C)n(->[Cd+6](<-[O-]C(=O)c2ccccc2N([O-])[O-])(<-[O-]C(=O)c2ccccc2N([O-])[O-])(<-n2[nH]c(C)cc2C)(<-n2[nH]c(C)cc2C)<-n2[nH]c(C)cc2C)[nH]1
|
C34 H40 Cd1 N10 O8
|
Cc1cc(C)[n](->[Cd+6](<-[O-]C(=O)c2ccccc2N([O-])[O-])(<-[O-]C(=O)c2ccccc2N([O-])[O-])(<-[n]2[nH]c(C)cc2C)(<-[n]2[nH]c(C)cc2C)<-[n]2[nH]c(C)cc2C)[nH]1
|
O=C([O-]->[Cd+6](<-[O-]C(=O)c1ccccc1)(<-[n]1ccc[nH]1)(<-[n]1ccc[nH]1)(<-[n]1ccc[nH]1)<-[n]1ccc[nH]1)c1ccccc1
| 830.206417 | 3.80786 | 242.22 | false | true | false |
AXIVOS
|
CCC[NH2][Cd]([NH2]CCC)([NH2]CCC)([NH2]CCC)(OS(=O)(=O)c1ccc(N)cc1)OS(=O)(=O)c1ccc(N)cc1
|
CCCN->[Cd+2](<-NCCC)(<-NCCC)(<-NCCC)(<-[O-]S(=O)(=O)c1ccc(N)cc1)<-[O-]S(=O)(=O)c1ccc(N)cc1
|
CCCN->[Cd+2](<-NCCC)(<-NCCC)(<-NCCC)(<-[O-]S(=O)(=O)c1ccc(N)cc1)<-[O-]S(=O)(=O)c1ccc(N)cc1
|
C24 H48 Cd1 N6 O6 S2
|
CCC[NH2]->[Cd+2](<-[NH2]CCC)(<-[NH2]CCC)(<-[NH2]CCC)(<-[O-]S(=O)(=O)c1ccc(N)cc1)<-[O-]S(=O)(=O)c1ccc(N)cc1
|
O=S(=O)([O-]->[Cd+2]<-[O-]S(=O)(=O)c1ccccc1)c1ccccc1
| 694.211034 | 2.1939 | 211.32 | false | true | false |
AZIPEF
|
[OH2][Cd]12([OH2])(OC(=O)c3cnc(C)cn13)OC(=O)c1cnc(C)cn21
|
Cc1cn2->[Cd+2]3(<-O)(<-O)(<-[O-]C(=O)c2cn1)<-[O-]C(=O)c1cnc(C)cn->31
|
Cc1cn2->[Cd+2]3(<-O)(<-O)(<-[O-]C(=O)c2cn1)<-[O-]C(=O)c1cnc(C)cn->31
|
C12 H14 Cd1 N4 O6
|
Cc1c[n]2->[Cd+2]3(<-[OH2])(<-[OH2])(<-[O-]C(=O)c2cn1)<-[O-]C(=O)c1cnc(C)c[n]->31
|
c1c[n](->[Cd+2]<-[n]2ccncc2)ccn1
| 423.994693 | -3.35486 | 140.12 | true | false | false |
AZIYAK
|
I[Cd](I)(n1ccc(cc1)C=Cc1ccccc1C)n1ccc(cc1)C=Cc1ccccc1C
|
Cc1ccccc1C=Cc1ccn(->[Cd+2](<-[I-])(<-[I-])<-n2ccc(C=Cc3ccccc3C)cc2)cc1
|
Cc1ccccc1C=Cc1ccn(->[Cd+2](<-[I-])(<-[I-])<-n2ccc(C=Cc3ccccc3C)cc2)cc1
|
C28 H26 Cd1 I2 N2
|
Cc1ccccc1C=Cc1cc[n](->[Cd+2](<-[I-])(<-[I-])<-[n]2ccc(C=Cc3ccccc3C)cc2)cc1
|
C(=Cc1cc[n](->[Cd+2]<-[n]2ccc(C=Cc3ccccc3)cc2)cc1)c1ccccc1
| 757.921903 | 1.12634 | 11.8 | false | true | false |
AYUFUY
|
CC1=CC(=N(N1)[Cd](OC(=O)c1cc(Br)ccc1O)(OC(=O)c1cc(Br)ccc1O)(N1=C(C)C=C(C)N1)(N1=C(C)C=C(C)N1)N1=C(C)C=C(C)N1)C
|
Cc1cc(C)n(->[Cd+2](<-[O-]C(=O)c2cc(Br)ccc2O)(<-[O-]C(=O)c2cc(Br)ccc2O)(<-n2[nH]c(C)cc2C)(<-n2[nH]c(C)cc2C)<-n2[nH]c(C)cc2C)[nH]1
|
Cc1cc(C)n(->[Cd+2](<-[O-]C(=O)c2cc(Br)ccc2O)(<-[O-]C(=O)c2cc(Br)ccc2O)(<-n2[nH]c(C)cc2C)(<-n2[nH]c(C)cc2C)<-n2[nH]c(C)cc2C)[nH]1
|
C34 H40 Br2 Cd1 N8 O6
|
Cc1cc(C)[n](->[Cd+2](<-[O-]C(=O)c2cc(Br)ccc2O)(<-[O-]C(=O)c2cc(Br)ccc2O)(<-[n]2[nH]c(C)cc2C)(<-[n]2[nH]c(C)cc2C)<-[n]2[nH]c(C)cc2C)[nH]1
|
O=C([O-]->[Cd+2](<-[O-]C(=O)c1ccccc1)(<-[n]1ccc[nH]1)(<-[n]1ccc[nH]1)(<-[n]1ccc[nH]1)<-[n]1ccc[nH]1)c1ccccc1
| 928.047114 | 5.14006 | 183.96 | true | false | false |
AZAYEG
|
O=N1O[Cd+]2345(O1)[NH]1CCC[NH]2CCN3(CCC[NH]4CC1)CC1=N5c2ccccc2N1
|
O=[N+]1[O-]->[Cd+2]2345(<-[O-]1)<-n1c(CN->26CCCN->3CCN->4CCCN->5CC6)[nH]c2ccccc21
|
O=[N+]([O-])[O-]->[Cd+2]1234<-n5c(CN->16CCCN->2CCN->3CCCN->4CC6)[nH]c1ccccc15
|
C18 H30 Cd1 N7 O3 1+
|
O=[N+]([O-])[O-]->[Cd+2]1234<-[n]5c(C[N]->16CCC[NH]->2CC[NH]->3CCC[NH]->4CC6)[nH]c1ccccc15
|
c1ccc2c(c1)[nH]c1C[N]34->[Cd+2]56(<-[n]12)<-[NH](CCC[NH]->5CC3)CC[NH]->6CCC4
| 506.143823 | 0.5336 | 98.33 | false | true | false |
AYABIL
|
CN(C)C(Nc1ccccc1)=[S][Cd+2]([S]=C(Nc1ccccc1)N(C)C)([S]=C(Nc1ccccc1)N(C)C)[S]=C(Nc1ccccc1)N(C)C
|
CN(C)C(Nc1ccccc1)=S->[Cd+2](<-S=C(Nc1ccccc1)N(C)C)(<-S=C(Nc1ccccc1)N(C)C)<-S=C(Nc1ccccc1)N(C)C
|
CN(C)C(Nc1ccccc1)=S->[Cd+2](<-S=C(Nc1ccccc1)N(C)C)(<-S=C(Nc1ccccc1)N(C)C)<-S=C(Nc1ccccc1)N(C)C
|
C36 H48 Cd1 N8 S4 2+
|
CN(C)C(Nc1ccccc1)=[S]->[Cd+2](<-[S]=C(Nc1ccccc1)N(C)C)(<-[S]=C(Nc1ccccc1)N(C)C)<-[S]=C(Nc1ccccc1)N(C)C
|
C(Nc1ccccc1)=[S]->[Cd+2](<-[S]=CNc1ccccc1)(<-[S]=CNc1ccccc1)<-[S]=CNc1ccccc1
| 834.190739 | 7.7775 | 61.08 | true | false | false |
BAHJAX
|
[OH2][Cd]([OH2])(Cl)(Cl)(N1=CN(CC2=Nc3ccccc3N2)N=C1)N1=CN(CC2=Nc3ccccc3N2)N=C1
|
O->[Cd+2](<-O)(<-[Cl-])(<-[Cl-])(<-n1cnn(Cc2nc3ccccc3[nH]2)c1)<-n1cnn(Cc2nc3ccccc3[nH]2)c1
|
[O-2]->[Cd+8](<-[O-2])(<-[Cl-])(<-[Cl-])(<-n1cnn(Cc2nc3ccccc3[n-]2)c1)<-n1cnn(Cc2nc3ccccc3[n-]2)c1
|
C20 H22 Cd1 Cl2 N10 O2
|
[O-2]->[Cd+8](<-[O-2])(<-[Cl-])(<-[Cl-])(<-[n]1cnn(Cc2nc3ccccc3[n-]2)c1)<-[n]1cnn(Cc2nc3ccccc3[n-]2)c1
|
c1ccc2[n-]c(Cn3c[n](->[Cd+8]<-[n]4cnn(Cc5nc6ccccc6[n-]5)c4)cn3)nc2c1
| 611.986834 | -4.5685 | 141.22 | false | true | false |
BAHJEB
|
I[Cd](I)(N1=C(CN2C=NC=N2)Nc2ccccc12)N1=C(CN2C=NC=N2)Nc2ccccc12
|
[I-]->[Cd+2](<-[I-])(<-n1c(Cn2cncn2)[nH]c2ccccc21)<-n1c(Cn2cncn2)[nH]c2ccccc21
|
[I-]->[Cd+10](<-[I-])(<-[n-]1c([C]n2[c-]n[c-]n2)nc2c1=C=C=C=C=2)<-[n-]1c([C]n2[c-]n[c-]n2)nc2[c-]c#c[c-]c21
|
C20 H18 Cd1 I2 N10
|
[I-]->[Cd+10](<-[I-])(<-[n-]1c([C]n2[c-]n[c-]n2)nc2c1=C=C=C=C=2)<-[n-]1c([C]n2[c-]n[c-]n2)nc2[c-]c#c[c-]c21
|
[C](c1nc2c([n-]1->[Cd+10]<-[n-]1c([C]n3[c-]n[c-]n3)nc3[c-]c#c[c-]c31)=C=C=C=C=2)n1[c-]n[c-]n1
| 747.743044 | -8.67 | 99 | false | true | false |
BAFHID
|
COc1ccc(cc1)C1=C2C=CC3=C(c4ccc(OC)cc4)C4=N5C(=C(c6ccc(OC)cc6)C6=CC=C7N6[Cd]5(N23)(N2=C1C=CC2=C7c1ccc(OC)cc1)N12CCN(CC1)CC2)C=C4
|
COc1ccc(-c2c3n4->[Cd+2]56(<-n7c(c(-c8ccc(OC)cc8)c8ccc2[n-]->58)C=Cc7c(-c2ccc(OC)cc2)c2ccc(c(-c5ccc(OC)cc5)c4C=C3)[n-]->62)<-N23CCN(CC2)CC3)cc1
|
COc1ccc(-c2c3n4->[Cd+2]56(<-n7c(c(-c8ccc(OC)cc8)c8ccc2[n-]->58)C=Cc7c(-c2ccc(OC)cc2)c2ccc(c(-c5ccc(OC)cc5)c4C=C3)[n-]->62)<-N23CCN(CC2)CC3)cc1
|
C54 H48 Cd1 N6 O4
|
COc1ccc(-c2c3[n]4->[Cd+2]56(<-[n]7c(c(-c8ccc(OC)cc8)c8ccc2[n-]->58)C=Cc7c(-c2ccc(OC)cc2)c2ccc(c(-c5ccc(OC)cc5)c4C=C3)[n-]->62)<-[N]23CCN(CC2)CC3)cc1
|
C1=Cc2c(-c3ccccc3)c3ccc4c(-c5ccccc5)c5[n]6->[Cd+2]7(<-[n]2c1c(-c1ccccc1)c1ccc(c(-c2ccccc2)c6C=C5)[n-]->71)(<-[n-]34)<-[N]12CCN(CC1)CC2
| 958.277063 | 10.2313 | 63.76 | false | true | false |
BAHQAF
|
[OH2][Cd+2]([OH2])([OH2])([OH2])(n1cccc(C=CC(=O)NCCNC(=O)C=Cc2cccnc2)c1)n1cccc(C=CC(=O)NCCNC(=O)C=Cc2cccnc2)c1
|
O=C(C=Cc1cccnc1)NCCNC(=O)C=Cc1cccn(->[Cd+2](<-O)(<-O)(<-O)(<-O)<-n2cccc(C=CC(=O)NCCNC(=O)C=Cc3cccnc3)c2)c1
|
O=C(C=Cc1cccnc1)NCCNC(=O)C=Cc1cccn(->[Cd+10](<-[O-2])(<-[O-2])(<-[O-2])(<-[O-2])<-n2cccc(C=CC(=O)NCCNC(=O)C=Cc3cccnc3)c2)c1
|
C36 H44 Cd1 N8 O8 2+
|
O=C(C=Cc1cccnc1)NCCNC(=O)C=Cc1ccc[n](->[Cd+10](<-[O-2])(<-[O-2])(<-[O-2])(<-[O-2])<-[n]2cccc(C=CC(=O)NCCNC(=O)C=Cc3cccnc3)c2)c1
|
O=C(C=Cc1cccnc1)NCCNC(=O)C=Cc1ccc[n](->[Cd+10]<-[n]2cccc(C=CC(=O)NCCNC(=O)C=Cc3cccnc3)c2)c1
| 822.167871 | 2.3935 | 233.58 | false | true | false |
AZOKOQ
|
CCCN1C2=N(c3ccccc13)[Cd+2]134(O(C2)CC2=N1c1ccccc1N2CCC)O(CC1=N3c2ccccc2N1CCC)CC1=N4c2ccccc2N1CCC
|
CCCn1c2CO3Cc4n(CCC)c5ccccc5n4->[Cd+2]<-345(<-n2c2ccccc21)<-n1c(CO->4Cc2n(CCC)c3ccccc3n->52)n(CCC)c2ccccc21
|
CCCn1c2COCc3n(CCC)c4ccccc4n3->[Cd+2]3(<-n2c2ccccc21)<-n1c(COCc2n(CCC)c4ccccc4n->32)n(CCC)c2ccccc21
|
C44 H52 Cd1 N8 O2 2+
|
CCCn1c2COCc3n(CCC)c4ccccc4[n]3->[Cd+2]3(<-[n]2c2ccccc21)<-[n]1c(COCc2n(CCC)c4ccccc4[n]->32)n(CCC)c2ccccc21
|
c1ccc2c(c1)[nH]c[n]2->[Cd+2]1(<-[n]2c[nH]c3ccccc32)<-[n]2c(COCc3[nH]c4ccccc4[n]->13)[nH]c1ccccc12
| 838.323584 | 9.8431 | 61.78 | false | true | false |
BAMNOT
|
N1c2ccccc2N2=C1C1=CSC=N1[Cd+2]132(N2=CSC=C2C2=N1c1ccccc1N2)N1=CSC=C1C1=N3c2ccccc2N1
|
c1ccc2c(c1)[nH]c1-c3cscn3->[Cd+2]34(<-n5cscc5-c5[nH]c6ccccc6n->35)(<-n3cscc3-c3[nH]c5ccccc5n->43)<-n12
|
c1ccc2c(c1)[nH]c1-c3cscn3->[Cd+2]34(<-n5cscc5-c5[nH]c6ccccc6n->35)(<-n3cscc3-c3[nH]c5ccccc5n->43)<-n12
|
C30 H21 Cd1 N9 S3 2+
|
c1ccc2c(c1)[nH]c1-c3csc[n]3->[Cd+2]34(<-[n]5cscc5-c5[nH]c6ccccc6[n]->35)(<-[n]3cscc3-c3[nH]c5ccccc5[n]->43)<-[n]12
|
c1ccc2c(c1)[nH]c1-c3csc[n]3->[Cd+2]34(<-[n]5cscc5-c5[nH]c6ccccc6[n]->35)(<-[n]3cscc3-c3[nH]c5ccccc5[n]->43)<-[n]12
| 717.010466 | 8.0567 | 82.77 | false | true | false |
BANQIS
|
Cl[Cd]12(Cl)N(=C(C)c3cccc(n13)C(=N2NCC(=O)OCC)C)NCC(=O)OCC
|
CCOC(=O)CNN1=C(C)c2cccc3C(C)=N(NCC(=O)OCC)->[Cd+2]<-1(<-[Cl-])(<-[Cl-])<-n23
|
CCOC(=O)CNN1=C(C)c2cccc3C(C)=N(NCC(=O)OCC)->[Cd+2]<-1(<-[Cl-])(<-[Cl-])<-n23
|
C17 H25 Cd1 Cl2 N5 O4
|
CCOC(=O)CN[N]1=C(C)c2cccc3C(C)=[N](NCC(=O)OCC)->[Cd+2]<-1(<-[Cl-])(<-[Cl-])<-[n]23
|
c1cc[nH]cc1
| 547.031718 | -5.1595 | 94.36 | true | false | false |
BASXAX
|
Cc1ccccc1CSC1=NN2=C(c3ccccn3)c3ccccn3[Cd]342(S1)SC(=NN3=C(c1ccccn1)c1ccccn41)SCc1ccccc1C
|
Cc1ccccc1CSC1=NN2=C(c3ccccn3)c3ccccn3->[Cd+2]<-234(<-[S-]1)<-[S-]C(=NN->3=C(c1ccccn1)c1ccccn->41)SCc1ccccc1C
|
Cc1ccccc1CSC1N=N2C(=C3C=CC=C[N-]3->[Cd+2]<-234(<-S=1)<-S=C(N=N->3C(=C1C=CC=C[N-]->41)c1ccccn1)SCc1ccccc1C)c1ccccn1
|
C40 H34 Cd1 N8 S4
|
Cc1ccccc1CSC1N=[N]2C(=C3C=CC=C[N-]3->[Cd+2]<-234(<-[S]=1)<-[S]=C(N=[N]->3C(=C1C=CC=C[N-]->41)c1ccccn1)SCc1ccccc1C)c1ccccn1
|
C1=CC2=C(c3ccccn3)[N]3=NC(SCc4ccccc4)=[S]->[Cd+2]<-345(<-[S]=C(N=[N]->4C(=C3C=CC=C[N-]->53)c3ccccn3)SCc3ccccc3)<-[N-]2C=C1
| 868.082286 | 12.37014 | 74.1 | false | true | false |
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