Dataset Viewer
smiles
stringlengths 1
2.07k
| logp
float64 -189.89
171
| sascore
float64 1
10
| mol_weight
float64 0.02
125
|
|---|---|---|---|
COc1nc(C(=O)N[C@@H]2CN(C(=O)[C@@H]3CCC(=O)NC3)C[C@H]2OC)co1 | -0.835 | 3.958458 | 3.661539 |
C[C@@H](CCO)CNC[C@@H](C)C(=N)O | 0.76587 | 3.724439 | 1.881525 |
O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21)Nc1ccccc1C(F)(F)F | 4.6767 | 2.57097 | 4.990814 |
O=C1NC(c2ccc(O)cc2)=NC2Oc3ccc(-c4ccoc4)cc3C=C12 | 3.3307 | 3.560142 | 3.580954 |
Cn1cc([C@@H](O)CNC(=O)NCc2ncccn2)cn1 | -0.2571 | 2.981226 | 2.761335 |
CCCCCCOC1=C(C=C(C=C1)/C=C/C(=O)NC2=C(C=C(C(=C2)C)Cl)OC)OC | 6.27662 | 2.152063 | 4.311863 |
C1C2=CC=CC=C2C(=O)N1[C@@H](CC(=O)O)C3=CSC=C3 | 2.9199 | 2.773765 | 2.870616 |
c1cc(CO)c2c(c1)c(CC#N)c[nH]2 | 1.72628 | 2.562927 | 1.860793 |
CNC(=O)CN1CC(O)(CNC(=O)c2ccc3nn[nH]c3c2)C1 | -1.5196 | 2.885446 | 3.18144 |
C[C@@H]1CCCN1C(=O)C1(CC1)N | 0.4886 | 2.951817 | 1.681263 |
CC(=O)N[C@@H](C)C(=O)N1CCCC12CN(C(=O)[C@@H](O)CNC(=O)OC(C)(C)C)C2 | -0.4 | 4.130607 | 4.122322 |
c1cc2C(=CCn2c1)C(=N)O | 1.42037 | 3.61113 | 1.480637 |
CC[C@H](CN1CC(CNC(=O)c2c[nH]c(=O)cn2)C1)OC | -0.1435 | 3.296392 | 2.941692 |
CC1=C(C)OC(=O)OC1 | 1.4471 | 3.794201 | 1.280473 |
Cc1cc(CN2CC3(C2)CN(C(=O)c2cn(C)nn2)CCO3)ncn1 | -0.35948 | 3.501079 | 3.431757 |
c1cc(cc(c1)C(=O)O)[C@@H]1CCCC1=O | 2.2214 | 2.483288 | 2.040786 |
CCCCCc1cc(ccc1C)F | 3.86682 | 1.624047 | 1.801314 |
COCCO[C@H](C)C(=O)N1CCC(NCc2nc(=O)n(C)[nH]2)CC1 | -0.7595 | 3.281864 | 3.412063 |
C/C(=N\CC#CN=C)/O | 0.6243 | 4.781086 | 1.240637 |
O=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)O)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)O)c3)cc2c1 | 5.732 | 2.730428 | 7.820481 |
C[C@H](C(=O)NC[C@@H](O)CNC(=O)c1cnn[nH]1)N1CCCCCC1 | -0.7239 | 3.524064 | 3.382066 |
Cc1cc(C=O)ccc1N(CCCl)CCCl | 3.09152 | 2.576141 | 2.590531 |
CC[C@H]1C(=N[C@H](CC(C)C)O1)C | 2.6283 | 4.276297 | 1.691467 |
C=C[C@@H]1[C@@H](COSN1C(=O)C(C)(C)C)O | 1.37 | 4.675267 | 2.310929 |
COc1cccc(c1c1cc(n[nH]1)O)O | 1.4965 | 2.744131 | 2.060691 |
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C(C)C | 5.0192 | 1.672763 | 3.391834 |
CCn1cc(cn1)NCc1ccc(cc1C)F | 2.96262 | 2.120504 | 2.331328 |
CN(C1CCCCC1)[C@H]1CCCCC[C@H]1N | 2.9109 | 3.080251 | 2.242252 |
O=S1(=O)CC[C@H](/N=C(/O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)C1 | -0.7861 | 3.985319 | 3.951185 |
O=C(Cn1nccn1)N[C@@H](CO)CNC(=O)c1cccc2[nH]ccc12 | -0.3335 | 3.100706 | 3.42144 |
C[C@H]1[C@@H](N[C@H]2CCC(=O)NC2=O)CCN1C(=O)CCc1ccon1 | -0.0086 | 4.002462 | 3.341641 |
CC(=O)N1CCOC[C@@H]1C(=O)NC1CN(C(=O)[C@@H]2CCOC2)C1 | -1.4028 | 3.391425 | 3.251638 |
C1=COC(=C1)/C=C/C=C/2\C(=O)NC(=S)S2 | 2.3246 | 2.916382 | 2.369918 |
C[C@H](CCNC(=O)Cn1nnc2c1CCCC2)N[C@H]1CCN(C)C1=O | -0.128 | 3.726496 | 3.482274 |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(=O)N(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | 4.16 | 7.068836 | 15.069174 |
C[C@@H]1CCN(c2cnccn2)C(=O)[C@H](C1)NC | 0.8275 | 3.344063 | 2.341481 |
CN(C[C@@H](O)CNC(=O)CC1(O)CCC1)C(=O)c1ccns1 | -0.0027 | 3.592133 | 3.271253 |
Cc1ccc(cc1Cl)N/C(=N\C1CC1)/O | 3.13672 | 2.390937 | 2.240716 |
CCN(CC)c1ccccc1C[S+]([O-])c1nc2c(n1Cc1ccccn1)CCC2 | 3.9691 | 3.718772 | 4.081984 |
CC(=O)NCC(=O)NCC1(O)CCN(C(=O)COC(C)(C)C)CC1 | -0.5927 | 2.623897 | 3.432107 |
C1CC[C@@H]2C(=C(C(=O)N=N2)N)C1 | 1.1342 | 3.932066 | 1.650902 |
CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(N)n1 | 0.9576 | 2.267602 | 2.780837 |
Cn1ncc(C(=O)NC[C@H](N2CCOCC2)C(F)(F)F)c1N | -0.0048 | 3.264016 | 3.211413 |
Cc1nc([C@@]2(CC3CC3)CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)no1 | 3.17882 | 3.404791 | 3.971272 |
CCCNCc1coc2c(C)cc(cc12)Cl | 3.89422 | 2.360225 | 2.37092 |
CCOC1=CC2=C(C=C1)N=C(S2)SCCCN3C(=O)C4=CC=CC=C4C3=O | 4.4734 | 2.214221 | 3.980759 |
C/C(=C\C(=O)C)/[C@H]1CCC=C(C)C1(C)C | 3.9042 | 3.744512 | 2.061671 |
O=C(N[C@@H]1CCNC1)N[C@@H]1CCS(=O)(=O)C1 | -1.1654 | 3.262316 | 2.470991 |
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CN(C)C)c3)nc2n1 | 3.3427 | 3.659055 | 4.802649 |
NC(=O)[C@H]1CC[C@@H]1C(=O)N1CCC(NCCn2cncn2)CC1 | -0.6298 | 3.356699 | 3.201961 |
CCO/N=C/[C@@H](C)[C@@H](C(=O)OC)O | 0.1787 | 3.740892 | 1.891001 |
CCCC/C(=C(\C)/CS)/C | 3.4428 | 3.100043 | 1.581129 |
C[C@@H]1CC[C@H](C1)NC[C@@H](C)N(C)C | 1.7147 | 3.28587 | 1.841939 |
CC(=O)N(C)CC(=O)N1CCC(NC(=O)[C@@]2(F)CCOC2)CC1 | -0.2995 | 3.333781 | 3.291751 |
CN1CCCC[C@H](C2=CC(=O)CCC2)C1=O | 1.9243 | 3.183313 | 2.211416 |
CS[C@H]1CCC[C@@H](NC(=O)C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)C1 | -0.0278 | 3.415692 | 3.981988 |
O=C(Nn1ccnn1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 | -1.6162 | 3.905887 | 3.130845 |
C#CCNC(=O)CN1C[C@H]2C(NC(=O)CC(C)C)[C@@H]2C1 | -0.1717 | 3.460553 | 2.77179 |
CCc1cnc(CN[C@@H](C)CNC(=O)CN2CCCS2(=O)=O)o1 | -0.1332 | 3.477439 | 3.441518 |
CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 | 4.6645 | 1.836967 | 4.132103 |
CCOCCC[C@@H]1CC[C@H](C1)NC | 2.1912 | 2.997429 | 1.85178 |
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC[C@H](O)C3)CC2)o1 | -0.2375 | 3.256976 | 3.851308 |
Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CC[C@H](O)C5)cc34)ccc21 | 2.2472 | 3.07636 | 3.751695 |
CCc1cccc(c1)OCC(=O)N(C)OC | 1.6476 | 2.015554 | 2.231208 |
CC(=O)NCC(=O)NC[C@H](O)CN(C)C(=O)c1nc(C)oc1C | -1.02336 | 3.087006 | 3.26159 |
COC(=O)[C@](C)(CO)NCC(=O)N[C@H](C)C(=O)N1CCCCC1 | -0.9828 | 3.177492 | 3.291951 |
CC(=O)N1CCN(CC(=O)Nc2c(Cl)cccc2Cl)CC1.O=C(O)C(=O)O | 1.2516 | 2.080837 | 4.190651 |
C[C@@H]1CCS[C@@H](C)[C@@H](c2ccccc2)N1 | 3.2312 | 3.507409 | 2.211238 |
C=C1C=C[C@H](C=C1)[C@H]1[C@H]2CC[C@H]2C(=NN1)O | 2.1543 | 5.137624 | 2.161263 |
Cn1nncc1C(=O)N[C@@H](CNC(=O)c1cnn2cc[nH]c12)C1CC1 | -0.2707 | 3.820535 | 3.421553 |
CCOCC(=O)N(C)C[C@@H](C)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 | -0.192 | 3.355304 | 3.351706 |
C#CCN1CCO[C@@H](CNC(=O)[C@H]2CC[C@@H](C(=O)N(C)C)O2)C1 | -0.9276 | 3.944111 | 3.231845 |
O=C(Cc1ccsc1)N1CC[C@H](n2c(=O)[nH]c3cncnc32)C1 | 1.1972 | 3.148753 | 3.290946 |
C[C@@](C#N)(CN1CCC2(CCCC2)CC1)N | 1.88358 | 3.683336 | 2.211892 |
C[C@@H]1C[C@H](NC(=O)CN2C(=O)CCC2=O)CN1C(=O)c1ccon1 | -0.4572 | 3.461955 | 3.341277 |
CCN[C@@H]1CCCC[C@@H]1c1nc(C(C)C)no1 | 2.8287 | 3.241734 | 2.371841 |
CCOC(=C)c1c(Cl)nsn1 | 2.1987 | 3.391965 | 1.899968 |
O=C(NCC1[C@@H]2CN(C(=O)Cc3cscn3)C[C@@H]12)c1cnn[nH]1 | -0.0619 | 4.090672 | 3.321055 |
CCCCOCCOCCC[C@@H](C)NCC | 2.5979 | 2.606602 | 2.312198 |
O=C(CCC(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1)N1CCC(O)CC1 | -1.589 | 3.098284 | 4.511447 |
CC(C)(C)c1nn(CC(N)=O)cc1Br | 1.4284 | 2.730646 | 2.59032 |
CCOC(=O)C(=C)Cc1ccc(cc1)O | 2.054 | 2.068079 | 2.060943 |
Cc1c(-c2scc(F)c2F)sc2c(C)c(-c3sc(-c4sc5c(OC(F)(F)C(F)(F)F)csc5c4OC(F)(F)C(F)(F)F)c(F)c3F)sc12 | 13.60404 | 4.472405 | 8.098625 |
COC(=O)c1ccnc(c1)[C@@H]1CCCCC1=O | 2.0949 | 2.788801 | 2.331052 |
C1=CC=NC(=C1)C2=NC(=CS2)C=O | 2.0176 | 2.384603 | 1.900201 |
C1=CC=C2C(=C1)C(=NC=N2)SCC(=O)NC3=CC=CC(=C3)C#N | 3.23228 | 2.017425 | 3.200732 |
O=C1O[C@H]2CC[C@@H]1C=C2 | 0.878 | 4.962184 | 1.240524 |
CC1CCCCC1NC(=O)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1 | 2.6754 | 3.714241 | 4.071337 |
CCC(CC)(Cc1cccc(c1C)N(=O)=O)N | 2.96322 | 2.574094 | 2.361525 |
C[C@@H](CC(N)=O)C(=O)NCCCNCc1nc(-c2ccncn2)no1 | -0.366 | 3.080234 | 3.471706 |
CC(C)(CNC(=O)C(=O)NCCCN1C(=O)CNC1=O)c1ccncc1 | -0.4665 | 2.65336 | 3.61175 |
C[C@H](F)CCN1C[C@@H](O)[C@H](NC(=O)c2coc(S(N)(=O)=O)c2)C1 | -0.55 | 3.991989 | 3.491108 |
O=c1[nH]c(Cc2nc3ccccc3[nH]2)nc2cc3ccccc3cc12 | 3.5434 | 2.302688 | 3.261168 |
CC(C)(C)c1cnc(nc1)N1CCN(C)CC1 | 1.5259 | 2.171004 | 2.341844 |
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NNC(=O)C3=CC=CC=C3C(=O)O | 2.9779 | 1.928137 | 3.741267 |
C(CCl)CNc1ccnc(CO)c1Cl | 2.2681 | 2.737275 | 2.340327 |
CCc1nc(CN(C)C2CCN(Cc3cnc(C)cn3)C2)no1 | 1.43672 | 3.161397 | 3.162012 |
CCN[C@H]1COC[C@H]1/C(=N\c1cnccn1)/O | 0.6891 | 3.967673 | 2.361273 |
Cc1cc(C(=O)N[C@@H]2CN(C(=O)Cn3ccnc3C)C[C@H]2O)n[nH]1 | -0.77526 | 3.470457 | 3.321597 |
C[C@@H](CC(C)(C)c1cccc(c1)F)N | 2.8406 | 2.626638 | 1.951423 |
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dataset description
Following the instructions in LlaMol repository, I downloaded OrganiX13. I removed duplicate entries and split the dataset into training, validation, and testing sets in a 8:1:1 ratio.
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