smiles stringlengths 4 72 | zincid stringlengths 16 16 | score float64 -52.93 609 |
|---|---|---|
CNc1oc(-c2ccccc2)nc1C#N | ZINC000000075359 | -9.88 |
Cc1ccc(-c2ocnc2C(N)=O)cc1 | ZINC000000129542 | -9.87 |
CCOc1ccccc1NC(=O)C(C)C | ZINC000000345133 | -9.88 |
OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | ZINC000000896165 | -9.86 |
C=C(Cl)C[C@H](N)C(=O)O | ZINC000000901922 | -9.86 |
O=S1(=O)C[C@H](O)[C@@H](NCc2cccnc2)C1 | ZINC000000967126 | -9.86 |
O=C(NO)c1ncc(C(F)(F)F)cc1Cl | ZINC000001039283 | -9.88 |
CCCc1nc2c([nH]c(=O)n(C)c2=O)n1C | ZINC000001272209 | -9.87 |
CCCn1c(CC)nc2c(cnn2C)c1=O | ZINC000001582534 | -9.86 |
COc1cccc2c1C(=O)[C@]1(O)CCCC[C@@H]21 | ZINC000001634645 | -9.88 |
C[C@@H](O)CC[C@@H](O)CCCO | ZINC000001769353 | -9.86 |
C[C@H](SCc1ccccc1)[C@@H](N)C(=O)O | ZINC000001868715 | -9.87 |
CN(C)CCNC(=O)COc1ccccc1 | ZINC000002031160 | -9.87 |
CCOCC(=O)Nc1ccccc1 | ZINC000002069481 | -9.87 |
CC(=O)c1c(C)cc(C)cc1O | ZINC000002163632 | -9.87 |
O=S1(=O)C=C[C@@H](N2CC2)C1 | ZINC000002201719 | -9.87 |
N[C@H](C(=O)O)C(F)(F)c1ccc(Cl)cc1 | ZINC000002386533 | -9.87 |
COC(=O)[C@H](CCSC)NC(C)=O | ZINC000002390928 | -9.87 |
CC1(C)CNS(=O)(=O)N1 | ZINC000002524376 | -9.87 |
CCCCn1c2ccccc2nc1NN | ZINC000002533905 | -9.88 |
COC(=O)[C@H](N)CC(=O)O | ZINC000002560988 | -9.86 |
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N | ZINC000002572696 | -9.87 |
CCCCOc1ccc(CN)cc1 | ZINC000002584541 | -9.87 |
Cc1cccc(NC(=O)NCCCN(C)C)c1 | ZINC000002638641 | -9.87 |
C#CCOCNC(=S)Nc1ccccc1N | ZINC000003047995 | -9.88 |
Cc1sc2ncnc(OCC(N)=O)c2c1C | ZINC000003279865 | -9.87 |
CCCc1ccc([C@]2(C)NC(=O)NC2=O)cc1 | ZINC000003440460 | -9.86 |
C[C@H]1[C@H]2CC[C@H](O2)[C@@](C)(Cl)[C@H]1O | ZINC000003851536 | -9.87 |
O=S1(=O)C=C[C@H](O)C1 | ZINC000003865978 | -9.86 |
COc1ccc(S(=O)(=O)N(C)C)cc1N | ZINC000003886169 | -9.87 |
Cc1csc(N/N=C/c2ccc(C)cc2)n1 | ZINC000003959004 | -9.87 |
c1coc(-c2cc(C3CCNCC3)n[nH]2)c1 | ZINC000004010314 | -9.87 |
O=[N+]([O-])c1cnc(Cl)nc1NC1CCCC1 | ZINC000004243384 | -9.87 |
COC(=O)c1cc(-c2ccccc2)oc1CN | ZINC000004299027 | -9.87 |
CCC1=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C1 | ZINC000004487010 | -9.88 |
CCCC(=O)Nc1ccc2c(c1)OCCO2 | ZINC000005047006 | -9.88 |
CO[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | ZINC000005338903 | -9.86 |
CNC(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 | ZINC000005351946 | -9.87 |
CO[C@@H]1O[C@@H]([C@H](C)O)[C@H]2OC(C)(C)O[C@H]12 | ZINC000005760699 | -9.86 |
CCOC(=O)C[C@H]1C[C@@H](C)CC(C)(C)C1 | ZINC000005855929 | -9.87 |
CCNC=C1C(=O)N(C)C(=O)N(C)C1=O | ZINC000006190954 | -9.87 |
CC(=O)N(C)CCC[C@@H](O)c1cccnc1 | ZINC000006363245 | -9.87 |
O=C(COC(=O)C1=NNC(=O)CC1)NC1CC1 | ZINC000006513359 | -9.87 |
CCNC(=O)c1cccc(OC(C)C)c1 | ZINC000006702778 | -9.87 |
CCCCNC(=O)COCC | ZINC000006756809 | -9.86 |
C[C@H](Oc1ccc(F)cc1)C(=O)OCC(N)=O | ZINC000007233417 | -9.87 |
CCNc1nnc(S[C@H](C)C(N)=O)s1 | ZINC000008250773 | -9.86 |
NCCc1nc(-c2cccs2)no1 | ZINC000008729349 | -9.86 |
CCCCCC(=O)O/N=C(\C)c1cnccn1 | ZINC000008781849 | -9.88 |
CCCCC(=O)NCCCO | ZINC000011638468 | -9.86 |
Cc1ccn(C)c(=O)c1C#N | ZINC000012463166 | -9.87 |
CN(Cc1ccccc1N)C(=O)OC(C)(C)C | ZINC000012480801 | -9.87 |
COC(=O)[C@H]1COCC(=O)N1 | ZINC000012650370 | -9.86 |
CCNC(=O)CN1CCC[C@@H]1c1cc(C)on1 | ZINC000012988719 | -9.87 |
Cc1nnc(SCC(=O)N[C@H](C)C(C)C)[nH]1 | ZINC000014115701 | -9.86 |
O=c1cc(C2CCCCC2)[nH]c(=S)[nH]1 | ZINC000017418510 | -9.87 |
C[C@H](O)CNC(C)(C)C(=O)O | ZINC000017550062 | -9.86 |
C[C@@H](N)C(=O)N1CCCC[C@H]1C | ZINC000019436295 | -9.87 |
Cc1ccnc([C@@H]2CCCNC2)n1 | ZINC000019686162 | -9.86 |
CS(=O)(=O)N1CCC(CO)CC1 | ZINC000019780890 | -9.86 |
CC(=O)CSc1nnc(-c2ccco2)n1C | ZINC000019809806 | -9.87 |
CC[C@@H](C)N[C@@H](C)c1ccncc1 | ZINC000019882143 | -9.88 |
CC(C)CNC(=O)CNC[C@H]1CCCO1 | ZINC000020055536 | -9.86 |
Nc1cccc(OC2CCCCC2)c1 | ZINC000020130621 | -9.88 |
NCCN1CCC(CCO)CC1 | ZINC000020160697 | -9.87 |
COc1ccc(CNCc2ccncc2)cn1 | ZINC000020186073 | -9.86 |
CC(C)CC[C@H](N)c1ccc(F)c(F)c1 | ZINC000020252233 | -9.88 |
CCc1cccc(NCc2c(C)noc2C)c1 | ZINC000020253078 | -9.88 |
COC(=O)c1ccc(CN2CCCC2=O)cc1 | ZINC000020305764 | -9.86 |
Cc1cc(-c2nn3c(nnc3C3CC3)s2)[nH]n1 | ZINC000020727869 | -9.86 |
Cn1cc(/C=C/C(=O)OCC(N)=O)cn1 | ZINC000021433925 | -9.87 |
NC1=C(F)CN([C@H]2CS[C@H](CO)O2)C(=O)N1 | ZINC000021992677 | -9.87 |
CN(C)C(=O)CNC(=O)CCc1cccs1 | ZINC000023747385 | -9.86 |
O=C(Cc1ccccc1)NCCCn1cccn1 | ZINC000028573375 | -9.86 |
Cc1csc(NC(=O)c2cc(C)nn2C)n1 | ZINC000028576194 | -9.88 |
NC(=O)C(NC(=O)NCC(F)(F)F)C(N)=O | ZINC000029727622 | -9.87 |
Cc1cc(CNC(=O)c2ccccc2)ccc1F | ZINC000029774580 | -9.87 |
Cn1nccc1/C=C/C(=O)NCC1CCCCC1 | ZINC000029960932 | -9.88 |
Cc1cc(NC(=O)NC2CCCC2)no1 | ZINC000031050603 | -9.87 |
Cc1csc(CCNC(=O)[C@@H]2CCCO2)n1 | ZINC000031849002 | -9.88 |
COC(=O)CCC(=O)[C@H](N)C(=O)OC | ZINC000031924428 | -9.86 |
CC[C@@H](C)OC(=O)C(C)(C)C | ZINC000032161140 | -9.88 |
CS(=O)(=O)N[C@@H]1CCSc2ccccc21 | ZINC000032444962 | -9.86 |
Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]2C)s1 | ZINC000032473773 | -9.87 |
CCCC(=O)Nc1cc(C(C)(C)C)nn1C | ZINC000032739359 | -9.87 |
O=C(NCC1CC1)NCC1(c2ccccc2)CC1 | ZINC000032779712 | -9.87 |
Cn1c2nc3n(c2c(=O)[nH]c1=O)CCCN3N | ZINC000032876036 | -9.86 |
C[C@H]1C[C@H]1C(=O)NC1CCC(O)CC1 | ZINC000033028125 | -9.87 |
C/C=C\C(=O)Nc1nnc(C(C)C)s1 | ZINC000033335615 | -9.88 |
CC(C)CN1C[C@@H](C(N)=O)CC1=O | ZINC000033432770 | -9.87 |
Cc1cccc(C(=O)NCc2ccc(N)cc2)c1 | ZINC000033468997 | -9.88 |
N[C@H](Cc1c(F)ccc(Cl)c1F)C(=O)O | ZINC000033920765 | -9.87 |
CCC(=O)N1CCC[C@@H]1C(N)=O | ZINC000034284680 | -9.86 |
CC(C)(C)c1ncc(CO)cn1 | ZINC000034295131 | -9.87 |
COC(=O)c1ccc(CNCCc2ccco2)o1 | ZINC000034994157 | -9.88 |
Cc1nc(CC(=O)NCCCO)cs1 | ZINC000035102436 | -9.86 |
c1nn(Cc2ccccc2)cc1CNC1CC1 | ZINC000035113634 | -9.87 |
CC[C@@H](CO)NCC(=O)N1CCOCC1 | ZINC000035114200 | -9.87 |
CC[C@H](CC#N)NC[C@H](O)c1ccccc1 | ZINC000035604070 | -9.87 |
N[C@@]1(CO)CCN(Cc2ccccc2)C1 | ZINC000035633159 | -9.87 |
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