smiles stringlengths 9 87 | zincid stringlengths 16 16 | score float64 -59.09 352 |
|---|---|---|
CCCc1cc(N2CCOCC2)n2c3ccccc3nc2c1C#N | ZINC000000085675 | -26.14 |
CCOc1nc(OCC)c(Br)cc1Br | ZINC000000331040 | -26.14 |
Cn1cc(CNC(=O)c2cccc(I)c2)cn1 | ZINC000000371442 | -26.14 |
COc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 | ZINC000000442452 | -26.14 |
CC(C)C(=O)Nc1ccc(C(=O)OCC(=O)c2cccs2)cc1 | ZINC000000567000 | -26.14 |
O=C(C[C@]1(O)C(=O)Nc2ccc(Cl)cc21)c1ccc(Cl)s1 | ZINC000001064948 | -26.14 |
CCOC(=O)c1ccc(NCc2nc3c(nc(N)nc3N)[nH]2)cc1 | ZINC000001716545 | -26.14 |
COc1c(NC(=O)COc2ccc(Cl)cc2)cccc1[N+](=O)[O-] | ZINC000001739853 | -26.14 |
COc1cccc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 | ZINC000002631101 | -26.14 |
Cc1cc(NC(=O)[C@H](C)Cn2nc(C)c(Br)c2C)no1 | ZINC000002791083 | -26.14 |
O=C(CCSc1ccccc1)NC(=O)COC(=O)c1ccc(Cl)cc1 | ZINC000003373521 | -26.14 |
O=C(COc1cc(F)ccc1[N+](=O)[O-])N1CC(=O)Nc2ccccc21 | ZINC000003431680 | -26.14 |
COc1ccc(NC(=O)COC(=O)c2ccc(CO)cc2)cc1Cl | ZINC000003520573 | -26.14 |
Cc1cccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1 | ZINC000004100460 | -26.14 |
NC(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 | ZINC000004679390 | -26.14 |
CN1C(=O)/C(=C\c2ccc(I)o2)C(=O)NC1=S | ZINC000004723949 | -26.14 |
Cc1ccc2nc(SCC(=O)Nc3nnc(C(F)(F)F)s3)[nH]c2c1 | ZINC000004945477 | -26.14 |
O=C(Nc1ccc([N+](=O)[O-])cc1)NN1CCOCC1 | ZINC000005042031 | -26.14 |
COc1ccc(OC)c(C(=O)COC(=O)c2ccc(O)cc2O)c1 | ZINC000005086687 | -26.14 |
CN(C)c1nc(N)c([N+](=O)[O-])c(N2CCCC2)n1 | ZINC000005164313 | -26.14 |
CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cccc([N+](=O)[O-])c1 | ZINC000005197207 | -26.14 |
Cc1cccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)c1 | ZINC000005242152 | -26.14 |
COc1c(O)c(OC)c(C(=O)/C=C\c2ccccc2)c(O)c1OC | ZINC000005412259 | -26.14 |
O=[N+]([O-])c1ccccc1NNS(=O)(=O)c1ccc(Br)cc1 | ZINC000005555517 | -26.14 |
CCCCc1ccc(C(=O)COC(=O)c2ccc(O)cc2O)cc1 | ZINC000006081001 | -26.14 |
N#Cc1cc(N/N=C/c2ccc(Cl)cc2)c([N+](=O)[O-])cc1C#N | ZINC000006221177 | -26.14 |
COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cn1 | ZINC000006238662 | -26.14 |
O=C(Cn1ncc(Cl)c(Cl)c1=O)NCc1ccc(Cl)cc1 | ZINC000006251348 | -26.14 |
COc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1OC | ZINC000006649515 | -26.14 |
C[C@H](OC(=O)c1cccc(-n2cccc2)c1)C(N)=O | ZINC000006830716 | -26.14 |
C=CCn1c(C)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 | ZINC000006909824 | -26.14 |
Cn1cc(NC(=O)N2CCOCC2)c2ccccc2c1=O | ZINC000006932079 | -26.14 |
CC(C)CNC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 | ZINC000007007510 | -26.14 |
Cc1cccc(C(=O)OCc2nc(-c3cccs3)no2)c1[N+](=O)[O-] | ZINC000007046817 | -26.14 |
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnccn1 | ZINC000007140967 | -26.14 |
COc1cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)ccc1C | ZINC000007146402 | -26.14 |
COc1ccc(C)cc1NC(=O)[C@@H](C)Sc1nc(C)cc(N)n1 | ZINC000007177443 | -26.14 |
CCOc1cc(Cl)c(S(=O)(=O)n2cnc(C)c2)cc1Cl | ZINC000007348627 | -26.14 |
CCCn1c(=O)[nH]nc1S[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1 | ZINC000007364827 | -26.14 |
O=C(CSc1nnc(NC2CC2)s1)c1ccc(F)cc1 | ZINC000007577312 | -26.14 |
COC(=O)CSc1nnnn1-c1cc(C)ccc1OC | ZINC000008194749 | -26.14 |
CCc1cccc2c(C(=O)CSc3nnnn3C3CC3)c[nH]c21 | ZINC000008231917 | -26.14 |
Cc1cc(OC(=O)Cc2cccc3ccccc32)c([N+](=O)[O-])c(=O)[nH]1 | ZINC000008830355 | -26.14 |
Cc1cccc(-c2nnc(SCCC(N)=O)n2Cc2ccco2)c1 | ZINC000009058146 | -26.14 |
COc1ccc2[nH]c(SCC(=O)N[C@@H](C)c3ccco3)nc2c1 | ZINC000009115750 | -26.14 |
CCOc1ccc(NC(=O)C(=O)NC[C@H](C)c2ccccc2)cc1 | ZINC000009232429 | -26.14 |
COC(=O)CNC(=O)CSc1ncnc2sccc21 | ZINC000009316256 | -26.14 |
O=C1NC(=O)/C(=C2/C(=S)Nc3ccc(Br)cc32)S1 | ZINC000009331853 | -26.14 |
c1ccc(-n2nnnc2CSc2nnc(NC3CC3)s2)cc1 | ZINC000009640664 | -26.14 |
CCOC(=O)c1ccsc1NC(=O)CSc1nnc(N)s1 | ZINC000010789957 | -26.14 |
CCS(=O)(=O)c1ccc(NC(=O)c2cccc(N(C)C)c2)cc1 | ZINC000011380854 | -26.14 |
CCCNC(=O)CSc1ncnc2c1cnn2C | ZINC000011678274 | -26.14 |
Cn1ccnc1[C@H](Nc1ncnc2c1cnn2C)c1cccc(F)c1 | ZINC000012539479 | -26.14 |
Cc1ccc(Cl)c(NC(=O)CSc2nc(N)cc(=O)[nH]2)c1Cl | ZINC000012566540 | -26.14 |
Cc1ccc(OCC(=O)N2CCNC2=O)c([N+](=O)[O-])c1 | ZINC000012766460 | -26.14 |
O=C(CC(F)(F)F)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1 | ZINC000012836760 | -26.14 |
Nc1ncccc1C(=O)OCC(=O)N1CCCCCC1 | ZINC000012847773 | -26.14 |
CN1CCN(C(=O)Cc2ccc(NC(=O)c3ccco3)cc2)CC1 | ZINC000013715126 | -26.14 |
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(F)ccc2F)c1C | ZINC000015005591 | -26.14 |
O=C(CNC(=O)CSc1ccccc1)Nc1ccc(F)c(F)c1 | ZINC000015387962 | -26.14 |
Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(F)c1 | ZINC000015624319 | -26.14 |
O=C(CCOc1cccc(Br)c1)NNC(=O)C1CC1 | ZINC000015794433 | -26.14 |
N#Cc1ccc(I)c(OC(F)(F)F)c1 | ZINC000016159784 | -26.14 |
COC(=O)[C@@H](C)Sc1cc(C(=O)NC2CC2)c2ccccc2n1 | ZINC000017274395 | -26.14 |
COc1ccc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cn1 | ZINC000017296393 | -26.14 |
C#CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1 | ZINC000018891243 | -26.14 |
Cc1nn(C)c(C)c1C(=O)Nc1ccc(Br)cc1F | ZINC000020216164 | -26.14 |
O=C1NC(=O)C2(CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)N1 | ZINC000020366397 | -26.14 |
O=C1Nc2ccccc2[C@@]12CC(O)=Nc1[nH]ncc12 | ZINC000020745808 | -26.14 |
CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2nnc(C3CC3)s2)cc1 | ZINC000021292779 | -26.14 |
O=C(CCc1ncc(-c2c(F)cccc2F)o1)NCc1ccccn1 | ZINC000021325435 | -26.14 |
COc1cc(OC)c(NC(=O)c2cccc(N)c2)cc1Cl | ZINC000021518868 | -26.14 |
O=C(/C=C/c1ccc(Br)cc1)NCCCN1CCCC1=O | ZINC000022405781 | -26.14 |
Cc1cccc(NC(=O)C(=O)Nc2ccc(N3CCCC3=O)cc2)c1 | ZINC000022856500 | -26.14 |
CCc1n[nH]c(SCc2cc(Cl)c3c(c2)OCCCO3)n1 | ZINC000022988928 | -26.14 |
Cn1cc([N+](=O)[O-])cc1C(=O)NCCc1ccc(Br)s1 | ZINC000022994566 | -26.14 |
N#CCCCSc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1 | ZINC000023561082 | -26.14 |
COc1ccc(C(=O)NCC(=O)N(C)C)c(F)c1 | ZINC000023747453 | -26.14 |
CS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1 | ZINC000024051139 | -26.14 |
CN(Cc1cnn(C)c1)C(=O)COc1cccc(Br)c1 | ZINC000024470246 | -26.14 |
c1coc(-c2nc(CSc3nnnn3C3CC3)cs2)c1 | ZINC000025351147 | -26.14 |
O=C(Nc1nnc(C(F)(F)F)[nH]1)c1cccc(OCc2cscn2)c1 | ZINC000026253412 | -26.14 |
COc1cccc2c1N(CC(=O)Nc1cc(F)ccc1F)CCC2 | ZINC000026338280 | -26.14 |
CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 | ZINC000028037599 | -26.14 |
COc1cc(C)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1 | ZINC000029046201 | -26.14 |
Cc1cccc(OCCN(C)[C@H](C)C(=O)Nc2ccc(Cl)cn2)c1 | ZINC000029149798 | -26.14 |
O=C(Nc1nnc(C(F)(F)F)[nH]1)c1cc(Br)ccc1F | ZINC000029389833 | -26.14 |
NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)cs1 | ZINC000029456524 | -26.14 |
COc1cccc(CNC(=O)[C@H](C)N2CCc3sccc3C2)c1 | ZINC000029810182 | -26.14 |
CC(=O)N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2C)CC1 | ZINC000029842072 | -26.14 |
Cc1csc(CNC(=O)c2cc([N+](=O)[O-])cn2C)n1 | ZINC000029886117 | -26.14 |
CC(C)[C@@H](NC(=O)c1cccs1)C(=O)NCc1cc(F)cc(F)c1 | ZINC000030161910 | -26.14 |
O=C(COc1cccc(Br)c1)N1CCNCC1 | ZINC000032066561 | -26.14 |
NC(=O)c1ccc(OCc2cc(-c3ccc(F)cc3)no2)cc1 | ZINC000032321730 | -26.14 |
Cc1nnc(S[C@@H](C(=O)Nc2ccccc2C(F)(F)F)C(C)C)n1N | ZINC000032323384 | -26.14 |
C[C@H]1C[C@@H](OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)C(=O)O1 | ZINC000032736591 | -26.14 |
CN(CCOc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])c[nH]c1=O | ZINC000032788849 | -26.14 |
NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(C(N)=O)c1 | ZINC000033063874 | -26.14 |
O=C(Nc1ccc2c(c1)NC(=O)CO2)c1cc(-c2ccccc2)no1 | ZINC000033157822 | -26.14 |
CCn1nc(C)c2ccn(CC(=O)NCc3cccc(Cl)c3)c(=O)c21 | ZINC000033171547 | -26.14 |
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