smiles
stringlengths 3
400
| p_np
int64 0
1
|
|---|---|
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O | 0 |
CCCC(C)CC | 1 |
CCC(C)CC | 1 |
Cc1ncc2C(O)N=C(c3ccccc3F)c4cc(Cl)ccc4n12 | 1 |
CN(C)C1=C(C)N(C)N(c2ccccc2)C1=O | 1 |
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | 0 |
c1ccccc1 | 1 |
CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[C@H]4c12 | 1 |
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3 | 1 |
OC(C1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F | 1 |
CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O | 1 |
CN1C(CNC(=O)c2cscc2)CN=C(c3ccccc3F)c4ccccc14 | 1 |
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O | 0 |
c1(cc(c(cc1)Cl)Cl)CC(N1CCCC[C@H]1CN1CCCC1)=O | 1 |
c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O | 1 |
c1(ccc(cc1)C(F)(F)F)CC(N1[C@@H](CCCC1)CN1CCCC1)=O | 1 |
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)scc2)CN1CCCC1)=O | 1 |
CN1C(=O)N(C)c2nc[nH]c2C1=O | 0 |
NC1=NC(=S)c2[nH]cnc2N1 | 0 |
Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CCCCCC2 | 0 |
CCCCNC(=O)N[S](=O)(=O)c1ccc(C)cc1 | 0 |
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO | 0 |
Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1 | 0 |
N[S](=O)(=O)c1cc2c(NC(N[S]2(=O)=O)C(Cl)Cl)cc1Cl | 0 |
CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C | 0 |
COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC | 0 |
CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O | 0 |
CCC(C)=O | 1 |
C1CC1 | 1 |
N1(c2c(CCc3c1cccc3)cccc2)CCCN | 1 |
ClCCl | 1 |
CCOCC | 1 |
C=COC=C | 1 |
FC(F)OC(F)(F)C(F)Cl | 1 |
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)[nH]cn2)CN1CCCC1)=O | 0 |
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O | 1 |
CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4 | 0 |
OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 | 0 |
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O | 0 |
c1cn(CCO)c(CC)c(O)c1=O | 0 |
c1cn(CCCCO)c(CC)c(O)c1=O | 0 |
COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 | 0 |
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O | 0 |
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O | 1 |
CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1 | 1 |
CC(=O)Nc1sc(nn1)[S](N)(=O)=O | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | 1 |
[Cl-].NC12CC3CC(CC(C3)C1)C2.[H+] | 1 |
CN(C)CCC=C1c2ccccc2CCc3ccccc13 | 1 |
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | 1 |
CC(N)Cc1ccccc1 | 1 |
CCO | 1 |
CCc1ccccc1 | 1 |
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23 | 1 |
CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+]([O-])=O | 1 |
FC(F)(F)COC=C | 1 |
FC(F)(F)C(Cl)Br | 1 |
CCCCCCC | 1 |
CCCCCC | 1 |
CN1C=CC(=O)C(=C1C)O | 1 |
CCN1C=CC(=O)C(=C1C)O | 1 |
CCCCN1C=CC(=O)C(=C1C)O | 1 |
CCCCCN1C=CC(=O)C(=C1C)O | 1 |
c1cn(CCCCC)c(C)c(O)c1=O | 1 |
c1cn(CCCO)c(C)c(O)c1=O | 0 |
CCN1C=CC(=O)C(=C1CC)O | 1 |
CN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)c4ccc(F)cc4 | 0 |
CN1N(C(=O)C=C1C)c2ccccc2 | 1 |
CN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34 | 1 |
COC(=O)C1=CCCN(C)C1 | 1 |
Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3 | 1 |
[H+].[Cl-].CCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2 | 1 |
Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)N3C(=O)Nc4ccccc34 | 1 |
CCOC(=O)c1ccc(N)cc1 | 1 |
CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O | 1 |
CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4.O[S](O)(=O)=O | 1 |
OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4 | 1 |
CN1C(=O)NC(=O)C(C)(C1=O)C2=CCCCC2 | 1 |
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5 | 1 |
FC(F)OC(Cl)C(F)(F)F | 1 |
CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O | 1 |
COC(F)(F)C(Cl)Cl | 1 |
CC1CCCC1 | 1 |
N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC | 1 |
N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN | 1 |
CN(C)CCOC(C)(c1ccccc1)c2ccccn2 | 1 |
c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1 | 0 |
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3 | 0 |
CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(O)=O | 0 |
c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O | 1 |
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O | 1 |
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O | 1 |
Brc1ccc2NC(=O)CN=C(c3ccccn3)c2c1 | 1 |
CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1 | 1 |
CN(C)CCc1c[nH]c2ccc(O)cc12 | 1 |
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | 1 |
OCCOC(=O)NCc1ccccc1 | 1 |
CCC(C)C1(CC)C(=O)NC(=O)NC1=O | 1 |
Cn1cnc2N(C)C(=O)N(C)C(=O)c12 | 1 |
CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)=C)c(O)c1 | 1 |