smiles stringlengths 13 102 | zincid stringlengths 16 16 | score float64 -59.96 -21.94 |
|---|---|---|
Cc1ccc(N2C(=O)C[C@H](NC[C@@H](C)c3ccccc3)C2=O)cc1 | ZINC000000183104 | -39.82 |
O[C@H](Cn1c2ccccc2c2c1CCCC2)CN1CCCCC1 | ZINC000000301546 | -39.82 |
CN(C)CCOc1ccc2c(c1)oc(=O)cc2-c1ccccc1 | ZINC000000407228 | -39.82 |
COCCCn1c(C)cc(C(=O)CSc2nc(N)cc(N)n2)c1C | ZINC000003353446 | -39.82 |
C[C@H]1CCC[C@@H](N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)C1 | ZINC000004170511 | -39.82 |
CCOc1c(Cl)cc(CNCc2cccnc2)cc1OC | ZINC000004413460 | -39.82 |
Cc1ccc(/C(N)=N/OC(=O)CSc2ccccc2)cc1 | ZINC000004689259 | -39.82 |
CN(C[C@H](O)COc1ccccc1[N+](=O)[O-])C1CCCCC1 | ZINC000006001493 | -39.82 |
Cc1cc(C)cc(OCCOC(=O)c2ccc([N+](=O)[O-])cc2)c1 | ZINC000007169742 | -39.82 |
COc1ccc(NC(=O)[C@H](C)N2CCCCCC2)c([N+](=O)[O-])c1 | ZINC000008119167 | -39.82 |
O=C(Cc1cccnc1)N[C@H]1CC(=O)N(Cc2cccc(F)c2)C1 | ZINC000011938098 | -39.82 |
CC(C)/C=C/C(=O)N[C@H]1CCCN(CCCc2ccccc2)C1 | ZINC000012581129 | -39.82 |
COC[C@H]1CCCCN1Cc1nc(-c2ccc(Cl)cc2)no1 | ZINC000012712520 | -39.82 |
O=C1Nc2ccccc2/C1=N/C1CCN(Cc2ccccc2)CC1 | ZINC000013467600 | -39.82 |
CN(Cc1cccc([N+](=O)[O-])c1)Cc1ccc2c(c1)OCCO2 | ZINC000015304688 | -39.82 |
COc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1 | ZINC000019781730 | -39.82 |
Cc1ccc2nc(C)c(C(=O)NCCN3CCC[C@@H](O)C3)cc2c1 | ZINC000019798560 | -39.82 |
C[C@H](c1ccccc1)N(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 | ZINC000020813982 | -39.82 |
O=C([C@@H]1C[C@H]1c1ccccc1)N1CCN(Cc2ccccc2)CC1 | ZINC000023379355 | -39.82 |
C[C@H](c1ccc(F)cc1)N1CCN(c2ncnc3c2cnn3C)CC1 | ZINC000025072469 | -39.82 |
Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ncn[nH]2)c1 | ZINC000026259512 | -39.82 |
CN(CCC(=O)Nc1sccc1C#N)Cc1cccc(C#N)c1 | ZINC000026325939 | -39.82 |
COc1ccc(-c2nnc(CN3C[C@H](C)C[C@H](C)C3)o2)cc1 | ZINC000027342643 | -39.82 |
C[C@@H]1CN(C(=O)CN2CCC[C@@H](c3nc4ccccc4o3)C2)CCO1 | ZINC000029828359 | -39.82 |
CC(C)[C@@H](C)N(C)CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21 | ZINC000030149860 | -39.82 |
C[C@@H]1Cc2ccccc2N1C(=O)CN1CCC(NC(=O)C2CC2)CC1 | ZINC000030277562 | -39.82 |
C[C@H]1C[C@H]1c1ccc(CNCc2ccnc(-n3cccn3)c2)o1 | ZINC000030901192 | -39.82 |
O=C(N[C@H]1CCCN(Cc2ccccc2)C1)c1ccsc1 | ZINC000031565615 | -39.82 |
C[C@@H](CNC(=O)Cc1c[nH]c2ccccc12)N1CCCC[C@@H]1C | ZINC000032731747 | -39.82 |
C[C@@H](N[C@@H](C)Cn1ccnc1)c1ccccc1Br | ZINC000037157924 | -39.82 |
N[C@H](CC(=O)N(Cc1cccs1)C1CC1)c1ccccc1 | ZINC000037806385 | -39.82 |
COc1cc(CNCCCO)ccc1OCc1ccc(C)cc1 | ZINC000040743637 | -39.82 |
CC(C)CN1CCC(NC(=O)CCOc2cccc(F)c2)CC1 | ZINC000042393785 | -39.82 |
CCCNC(=O)C1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 | ZINC000042685378 | -39.82 |
CN1CCC[C@H](CNCc2sccc2Br)C1 | ZINC000044536181 | -39.82 |
CN(CCC(=O)Nc1ccccc1[N+](=O)[O-])CC1CCCCC1 | ZINC000044715110 | -39.82 |
C[C@@H]1CCCN(CCNC(=O)NCc2nncn2-c2ccccc2)C1 | ZINC000046379046 | -39.82 |
O=C(NCC1(N2CCSCC2)CCCC1)Nc1ccncc1 | ZINC000047008922 | -39.82 |
O=C(Nc1ccc2c(c1)NC(=O)CO2)N1CCN(CC2CC2)CC1 | ZINC000047390188 | -39.82 |
CN(CCOc1ccccc1Cl)Cc1cccc(C(N)=O)c1 | ZINC000047461763 | -39.82 |
CC(C)CN1CCC(NC(=O)Cc2c[nH]c3ccccc23)CC1 | ZINC000047634407 | -39.82 |
CC(C)N1CCC(NC(=O)[C@H](C)n2cnc3ccccc32)CC1 | ZINC000048120010 | -39.82 |
CCN1CC[C@@H](CNCc2c[nH]nc2-c2ccc3c(c2)OCO3)C1 | ZINC000048745056 | -39.82 |
C[C@@H](C(=O)N1CCC(C)CC1)N(C)Cc1ccc(Cl)cc1 | ZINC000048812678 | -39.82 |
CCC[C@H](C)NC(=O)[C@@H]1CCCN(Cc2ccc(Cl)nc2)C1 | ZINC000051052446 | -39.82 |
CN(C[C@@H](O)COc1c(Cl)cccc1Cl)CC1CC1 | ZINC000051423350 | -39.82 |
C[C@H](NC(=O)[C@@H]1CCCN(C(N)=O)C1)c1ccc(-n2cncn2)cc1 | ZINC000051874872 | -39.82 |
O=C(CCN1CC[C@@H](CO)C1)Nc1c(Cl)cccc1Cl | ZINC000051887425 | -39.82 |
COc1ccccc1NC(=O)[C@H](C)N(C)CCc1ccccc1 | ZINC000051998103 | -39.82 |
CCCCN(C)C(=O)C1CCN(Cc2ccccc2C#N)CC1 | ZINC000052186244 | -39.82 |
Cc1cc(NCc2ccc(N3CCC(CO)CC3)nc2)nc(C)n1 | ZINC000052446928 | -39.82 |
CC(=O)N1CCN(C(=O)CN2CCC[C@@H]2c2cccc(F)c2)CC1 | ZINC000052455128 | -39.82 |
C[C@@H]1CCCN(Cc2ccc(CNC(=O)c3cc[nH]n3)cc2)C1 | ZINC000053144182 | -39.82 |
CC(C)N(C)CCNc1ncc(Br)cc1[N+](=O)[O-] | ZINC000054128184 | -39.82 |
N/C(=N/OCc1coc(-c2ccc(F)cc2)n1)C1CCCC1 | ZINC000054211345 | -39.82 |
C[C@@H]1CCCC[C@H]1NC(=O)CN(C)CCc1ccc(F)cc1 | ZINC000055022421 | -39.82 |
C[C@H](CN1CCC[C@@H](C)C1)NC(=O)[C@@H](C)Oc1ccccc1 | ZINC000055400859 | -39.82 |
N#Cc1ccc(NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1 | ZINC000056049922 | -39.82 |
Cc1nnc(N[C@@H](C)CN2C[C@H](C)C[C@H](C)C2)c(C#N)c1C | ZINC000057148257 | -39.82 |
C[C@@H](c1ccccc1)N(C)C[C@H](O)COc1ccc(F)cc1 | ZINC000057159115 | -39.82 |
C#CCN1CCC(C(=O)NC[C@@H](C)N2CCc3sccc3C2)CC1 | ZINC000057169550 | -39.82 |
Cc1cccc2c1ncn(CCC(=O)NC[C@H](C)N(C)C1CC1)c2=O | ZINC000057714617 | -39.82 |
CCc1cc2c(ncnc2NCCN2CCC[C@@H](C)C2)s1 | ZINC000059390381 | -39.82 |
Cc1ccccc1C(=O)N1CCN(CC2CCCCC2)CC1 | ZINC000060579449 | -39.82 |
c1cn(CCCN(CCc2ccccc2)Cc2cccnc2)cn1 | ZINC000063846304 | -39.82 |
CCOc1ccc(NC(=O)NC[C@H](C)N2CCC(C)CC2)cc1 | ZINC000065302468 | -39.82 |
C[C@@H](CC(F)(F)F)NCc1cnn(-c2cccc(F)c2)c1 | ZINC000065371437 | -39.82 |
COc1cccc([C@H](CNC(=O)N[C@H](C)Cn2ccnc2)N(C)C)c1 | ZINC000065458038 | -39.82 |
Cc1ccc([C@H](CNC(=O)NCCNc2cnccn2)N(C)C)cc1 | ZINC000065467943 | -39.82 |
O=C(Cn1ccc([N+](=O)[O-])n1)NC1CCN(CC2CCCCC2)CC1 | ZINC000065917300 | -39.82 |
CCOc1cc(F)ccc1NC(=O)N1CC[C@@H](N2CCCC2)C1 | ZINC000066159990 | -39.82 |
CCCC(=O)Nc1cccc(NC(=O)CN2CCC(C)CC2)c1 | ZINC000066213603 | -39.82 |
COc1ccc(CN(C)C(=O)CN2C[C@H](C)C[C@@H](C)C2)cc1F | ZINC000066406606 | -39.82 |
CC(C)[C@@H](C)NC(=O)CN(C)Cc1ccc(C(F)(F)F)cc1 | ZINC000066563839 | -39.82 |
O=C(Cc1ccc2c(c1)CCC2)N1CCC[C@@H]1CN1CCCC1 | ZINC000066944826 | -39.82 |
c1cc(-c2ccncc2)n(CN2CCC[C@H]2c2ccccn2)n1 | ZINC000067094492 | -39.82 |
CCCN1CC[C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)C1 | ZINC000067393862 | -39.82 |
COc1cccc(SCC(=O)NC[C@@H]2CCN(C(C)C)C2)c1 | ZINC000067632111 | -39.82 |
CC(C)N1CC[C@@H](CNC(=O)CCSc2ccccc2)C1 | ZINC000067634638 | -39.82 |
Cc1ccc(C)c(OCCC(=O)NC[C@@H]2CCN(C(C)C)C2)c1 | ZINC000067635454 | -39.82 |
CC(C)N1CCC[C@@H](CCNC(=O)c2ccc(O)c(Cl)c2)C1 | ZINC000067675073 | -39.82 |
C[C@@H](CNC(=O)N[C@H]1CCCc2occc21)N1CCC(C)CC1 | ZINC000067707028 | -39.82 |
O=C(NC[C@H]1CCCN(Cc2ccco2)C1)C(=O)N1CCCCCC1 | ZINC000067840782 | -39.82 |
CCN1CCC[C@H]1CNC(=O)[C@@H]1CCN(c2ccc(C)cc2)C1=O | ZINC000068011938 | -39.82 |
CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)nc2ccccc21 | ZINC000069055764 | -39.82 |
COc1ccc(CN(C)[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1 | ZINC000069056955 | -39.82 |
N#Cc1cccc(OCc2ccoc2C(=O)Nc2ccncc2)c1 | ZINC000069433165 | -39.82 |
CN(C)[C@H](CNCc1cnc(-c2ccccc2)nc1)c1ccco1 | ZINC000069645532 | -39.82 |
c1ncn(-c2ccc(CN[C@@H]3CCCN(c4cccnn4)C3)cc2)n1 | ZINC000069741906 | -39.82 |
O=C(COCCc1ccccc1)N1CCC[C@@H](CN2CCOCC2)C1 | ZINC000069745699 | -39.82 |
C[C@@H](COc1cccc(F)c1)NC[C@H]1CNc2c(C(N)=O)cnn2C1 | ZINC000069849013 | -39.82 |
C[C@H](CS(C)(=O)=O)N(C)CCCOc1ccc([N+](=O)[O-])cc1 | ZINC000069866403 | -39.82 |
O=C(CN1CCC[C@@H]1Cn1cccn1)N1CCO[C@H]2CCCC[C@@H]21 | ZINC000069893104 | -39.82 |
CC[C@H](O)CN1CCN(C(=O)c2ccc(CNC(C)=O)cc2)CC1 | ZINC000069924467 | -39.82 |
COC(=O)C1CCN(C(=O)CN(CCO)Cc2ccccc2)CC1 | ZINC000070927298 | -39.82 |
O=C(NC1CC1)[C@H]1CCCN(C2CCN(c3ncccn3)CC2)C1 | ZINC000071750301 | -39.82 |
COc1ccc(Cl)cc1CC(=O)N1CCN(C[C@@H](C)O)CC1 | ZINC000071871073 | -39.82 |
Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H]3CCCCN3C(C)C)C2)n1 | ZINC000072294969 | -39.82 |
CCCN(CCO)CC(=O)NCC(=O)N[C@H](C)c1ccc(F)cc1 | ZINC000072577453 | -39.82 |
Cn1cnc2c1c(=O)n(CCCN1CCCC[C@@H]1C(N)=O)c(=O)n2C | ZINC000072971859 | -39.82 |
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