Datasets:
jablonkagroup
/
pubchem-smiles-molecular-formula

Dataset card Data Studio Files
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Community
1
smiles
large_stringlengths
1
225
molecular_formula
large_stringlengths
2
18
CCCC(=O)OC(=O)c1ccccc1OCC(O)CNC(C)(C)C
C18H27NO5
CC(C)=NNc1ccc(-c2ccccc2OCC2CO2)nn1
C16H18N4O2
CC1SC(=N)C(O)(c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)N1C
C13H18ClN3O3S2
CC(C)=NNc1ccc(-c2ccccc2OCC(O)CNC(C)(C)C)nn1
C20H29N5O2
O=c1ccc(-c2c(O)cccc2F)n[nH]1
C10H7FN2O2
CCCOc1cc(F)c(-c2ccc(NN=C(C)C)nn2)c2c1O2
C16H17FN4O2
Cc1ccccc1-c1ccc2n[nH]nc2c1
C13H11N3
Cc1ccc(OCC(O)CNC(C)(C)C)c(-c2ccc(NN)nn2)c1
C18H27N5O2
CCOc1ccc(-c2ccc(OC)nn2)c(O)c1
C13H14N2O3
CCOc1ccc(-c2ccc(OC)nn2)c(OCC(O)CNC(C)(C)C)c1
C20H29N3O4
CN(C(=N)N)C(C(=O)O)P(=O)(OCc1ccccc1)OCc1ccccc1
C18H22N3O5P
CC1=C(S(=O)(=O)O)C=C[C@](C)(CCCCCCC(C)C)C1
C17H30O3S
CC1C(C(=O)O)CC2CC1(C=O)C2(C)C
C12H18O3
CC(C)=CC(OC(C=C(C)C)C(C)C)C(C)C
C16H30O
CCC[C@@]1(C)C=CC(S(=O)(=O)O)=C(OC(C)(C)C)C1C
C15H26O4S
CCC12CCC=CC(Cc3ccc(OC)cc31)C2=O
C17H20O2
CC(C=C1SCCN1CCC(=O)O)=C1SC(=S)N(CC(=O)O)C1=O
C14H16N2O5S3
Oc1ccc2c(c1)CC=CC=CC=C2
C13H12O
CC1(C)S(=O)[C@@H]2C(NC=O)C(=O)N2C1(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
C16H17N3O7S
CC1(C)C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC=O)[C@H]2S1=O
C16H17N3O7S
CC(=O)NC1(C(=O)O)N2C(=O)C(c3ccccc3)[C@@]2(CC(Cl)(Cl)Cl)S(=O)C1(C)C
C18H19Cl3N2O5S
Cn1c([N+](=O)[O-])cnc1-c1nc(NC23CC4CC(CC(C4)C2)C3)c2ccccc2n1
C22H24N6O2
CN1CCNCC1c1nc(-c2ncc([N+](=O)[O-])n2C)nc2ccccc12
C17H19N7O2
Nc1ccccc1NCF
C7H9FN2
Cn1c([N+](=O)[O-])cnc1C1(c2nc(C(N)=NN)n(C)c2[N+](=O)[O-])N=Cc2ccccc2N1
C17H17N11O4
CCCCN(CCCC)C(C)N=C(C)NO
C12H27N3O
C/C=C/C(=O)Oc1cccc(C(F)(F)F)c1
C11H9F3O2
O=C(O)CC/C=C\CCC1C(=O)CCC1/C=C/C(O)C1CCCCCC1
C22H34O4
CCCCn1c(=O)c2c(ncn2C(C)C(=O)CC)n(CCC)c1=O
C17H26N4O3
O=C(O)C1(S(=O)(=O)O)CC=CS1
C5H6O5S2
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(OCC(=O)O)C3OC=CC3=N)[C@H]2SC1
C18H19N3O10S
CCCN(CCC)C(C)N=C(C)NO
C10H23N3O
Cc1noc(NC(=O)C2NS(=O)(=O)c3ccsc3C2(C)O)c1C
C13H15N3O5S2
[N-]=[N+]=NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(OCC(=O)O)C3OC=CC3=N)[C@H]2SC1
C16H16N6O8S
C=C(C)C(Cc1ccc(OC)cc1)(C(=O)O)N1C(=O)C(c2ccccc2)C1NC(=O)CS(=O)Cl
C24H25ClN2O6S
CC(=NCCN1CCCC1)NO
C8H17N3O
CC(=NCCCN1CCCC1)NO
C9H19N3O
CC(=O)NC1(C(=O)O)N2C(=O)C(Oc3ccc([N+](=O)[O-])cc3)[C@@]2(Cc2ccccc2)S(=O)C1(C)C
C23H23N3O8S
CO[C@H]1C(=O)N2C(C(=O)O)=C(NC(=O)Cc3ccc(CN)s3)CS[C@H]12
C15H17N3O5S2
C=C(C)C(Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N1C(=O)C(NC(C)=O)C1S(=O)Cl
C17H18ClN3O7S
CC(=O)NC1C(=O)N2[C@@H]1S(=O)C(C)(C)C2(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
C17H19N3O7S
Nc1cc(C(F)(F)F)ccc1N[N+](=O)[O-]
C7H6F3N3O2
CC(C)(C)OC(=O)COC(C(=O)O)C1OC=CC1=N
C12H17NO6
CCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)CC#N)[C@@]4(C)CC(=O)[C@@H]32)C[C@@H]1O
C25H37NO4
Cc1c(Cl)c(Cl)c(CC2C=CC=C2)c(Cl)c1Cl
C13H10Cl4
CC1(C)CCC(CCCl)C(C)(C)N1
C11H22ClN
O=[N+]([O-])c1ccoc1-c1ncn[nH]1
C6H4N4O3
Cc1nnc(-c2ccc([N+](=O)[O-])s2)n1N1CCN(C)CC1
C12H16N6O2S
CC(N)CCC12CC(c3ccccc31)c1ccccc12
C19H21N
Cc1nnc(-c2ncc([N+](=O)[O-])s2)n1N1CCN(C)CC1
C11H15N7O2S
S=c1nc2ccccc2cnc1-c1ccccc1Cl
C15H9ClN2S
CCNc1cc(NC)nc(NCc2ccccc2)c1C#N
C16H19N5
Cc1nnc(-c2ncc([N+](=O)[O-])n2C)n1N1CCN(C)CC1
C12H18N8O2
CO[C@H]1C(=O)N2C(C(=O)O)=CC(COC(N)=O)S[C@H]12
C10H12N2O6S
CCNc1cc(NCC)c(C#N)c(Nc2ccccc2)n1
C16H19N5
O=[N+]([O-])c1ccc(-c2nncn2CN2CCN(Cn3cnnc3-c3ccc([N+](=O)[O-])o3)CC2)o1
C18H18N10O6
N#Cc1c(Nc2ccccc2)cc(Nc2ccccc2)nc1Nc1ccccc1
C24H19N5
Cc1nnc(-c2ccc([N+](=O)[O-])o2)n1C1CNCCN1c1ccc(CO)c(Cl)c1
C18H19ClN6O4
Cc1nnc(-c2ccc([N+](=O)[O-])o2)n1N1CCN(C=O)CC1
C12H14N6O4
CCN(CC)CCc1ccc2c(c1)C1CC2c2ccccc21
C21H25N
Cc1nnc(-c2ncc([N+](=O)[O-])n2C)n1N1CCN(CCO)CC1
C13H20N8O3
NN=C(N)c1ccc([N+](=O)[O-])s1
C5H6N4O2S
O=C(C=Cc1ccc([N+](=O)[O-])o1)c1ncn[nH]1
C9H6N4O4
CC(C)(C)OC(=O)NC(=NN)C(=O)C=Cc1ccc([N+](=O)[O-])o1
C13H16N4O6
CCCCOC(=O)c1ccc(C(=O)NCCCCCCN)cc1
C18H28N2O3
CN(C)CC12CCC(CC1)CC2
C11H21N
Cc1cc(C(C#N)c2ccccc2)c(C)c(C)c1C
C18H19N
Cc1cc(C(C(=O)O)c2ccccc2)c(C)c(C)c1C
C18H20O2
CCCCC(CC)CNC(C(=O)CC)C(CC)CCCC
C19H39NO
ClCCCN1CCN(c2ccccc2)C(Cl)C1
C13H18Cl2N2
O=C(O)CNN1C=CC=c2ccccc2=N1
C11H11N3O2
ClC1COCCN1c1ccccc1
C10H12ClNO
C=CC(=C)[C@H]1C(=O)C(=O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
C23H28O3
COC1=C(Cl)N(N)C(C#N)C(N)=N1
C6H8ClN5O
O=C[C@H](O)[C@@H](O)[C@](O)(C1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)C(=O)O
C12H18O13
CCCOc1ccc(CCOC)cc1
C12H18O2
CCCCCCN(C(=O)C(=O)O)c1cc(C#N)cc(N(CCCCCC)C(=O)C(=O)O)c1Cl
C23H30ClN3O6
CC(N)CONC(=O)c1ccccc1
C10H14N2O2
CCCOC1Cc2cccc(OC)c2NC1=O
C13H17NO3
CCCOC1Cc2cccc(OCc3ccccc3)c2NC1=O
C19H21NO3
CCCOC1Cc2cccc(O)c2NC1=O
C12H15NO3
O=c1[nH]c2c(O)ccc(O)c2c(O)c1O
C9H7NO5
CC(C)C(CCCN)C(O)c1ccc(OC(=O)CCC2CCCCC2)c2c1CCC(=O)N2
C26H40N2O4
CCCCCC(C)(O)CSC1CC(O)CC1=O
C13H24O3S
CCCCCN=C=Nc1ccncc1
C11H15N3
CC(C)C(CCN)C(O)c1ccc(OC(=O)c2ccc3c(c2)OCCO3)c2c1CCC(=O)N2
C25H30N2O6
CCCCCC(C)(C)c1cnccc1N=C=N
C14H21N3
CC(C)(C)CN=C=Nc1ccccn1
C11H15N3
CC=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
C18H20N2O4S
CC(O)(CCc1ccccc1)CSC1C(O)CC(=O)C1CCCCCCC(=O)O
C23H34O5S
CC(=O)NC1C=CC(=O)C(=N)C1=O
C8H8N2O3
Cc1cc(N=Nc2ccc3cc(N)ccc3c2O)ccc1Cl
C17H14ClN3O
CC1=C(c2cc(S(=O)(=O)O)ccc2C)C(=O)N=N1
C11H10N2O4S
NC(CCNc1ccc(CCl)cc1)C(=O)O
C11H15ClN2O2
COc1ccc(C(=O)Oc2ccc(C(O)C(CCN)C(C)C)c3ccc(=O)[nH]c23)cc1OC
C25H30N2O6
CCCCCC=C(C)C(=O)OC(OC(=O)CC)c1ccccc1
C19H26O4
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(CCSc3ccc(CCl)cc3)C(=O)O)C2SC1
C22H23ClN2O8S2
CC(C#N)=C1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C
C22H31N
CN(C)c1ccc(C2(c3ccccc3)Oc3ccccc3-c3c2[nH]c2ccccc32)cc1
C29H24N2O
CCCCCCCCC(c1ccccc1)C(O)CCCCCCC
C23H40O