smiles stringlengths 9 104 | zincid stringlengths 16 16 | score float64 -35.45 15.4 |
|---|---|---|
COc1cc2c(cc1OC)[C@H](CC(=O)O)NCC2 | ZINC000002100942 | 2.92 |
CCOc1ccc(C(=O)N(CC)CC(=O)NC(C)(C)C)cc1OCC | ZINC000003333333 | 2.93 |
CO[C@@](F)(C(=O)Oc1cc([N+](=O)[O-])cc2cccnc21)C(F)(F)F | ZINC000003672577 | 2.93 |
COc1ccc(C(=O)C2=NO[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]23)cc1 | ZINC000003848823 | 2.92 |
O=S1(=O)N[C@H]2CC[C@H]3NS(=O)(=O)N[C@@H]4CC[C@H](N1)N4S(=O)(=O)N23 | ZINC000005662931 | 2.92 |
Nc1nc2c(nc(N3CCNCC3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | ZINC000006150376 | 2.92 |
CC(C)CC[C@]1(CC(=O)NCCN(C)C)CCO[C@@H](C(C)C)C1 | ZINC000009476571 | 2.93 |
CCN(CC)[C@@H](CNC(=O)CC#N)c1ccccc1 | ZINC000019433025 | 2.92 |
CCN1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCCN(C)C)CC1 | ZINC000020287898 | 2.92 |
CCN1CCN(Cc2cc(C(=O)O)ccc2OC)CC1 | ZINC000024548734 | 2.92 |
N#Cc1nc(NC(=O)c2ccc3c(c2)CCCC3)[nH]c1C#N | ZINC000026271233 | 2.92 |
CCC[C@H](C)N(C)CC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C | ZINC000030270318 | 2.92 |
CCN(C(=O)CN[C@@H](C)C(=O)O)c1ccccc1 | ZINC000035388561 | 2.92 |
CCN(C(=O)CN[C@H](C)C(=O)O)c1ccccc1 | ZINC000035388562 | 2.92 |
CCC[C@@H](N)C(=O)Nc1ccccc1C(=O)N(C)C | ZINC000037003044 | 2.92 |
CC(C)(C)C[C@H](NCCCC(=O)O)c1ccccc1 | ZINC000037418042 | 2.92 |
O=C(O)C[C@H](NC(=O)CNC1CC1)c1cccs1 | ZINC000037609668 | 2.92 |
COCCOc1cc(C)ccc1NC(=O)CNC(C)C | ZINC000037767940 | 2.92 |
CN(C)[C@H](CNC(=O)[C@@H]1C[C@@H]1C(=O)O)c1ccccc1 | ZINC000037791767 | 2.92 |
CC(C)CCC[C@H](C)NC(=O)CN(C)CCC(=O)O | ZINC000037933110 | 2.92 |
N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1c(F)cccc1F | ZINC000038050584 | 2.92 |
C=CCN(CC=C)C(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1C | ZINC000042223789 | 2.93 |
Cc1ccc2c(CN(C)C[C@@H](C)C(=O)O)cc(=O)oc2c1 | ZINC000042707057 | 2.92 |
CCN(CC)C(=O)[C@@H](C)N1CCO[C@H](C(=O)O)C1 | ZINC000043704987 | 2.92 |
CC(C)CN1CCO[C@H](CNC(=O)Nc2ccccc2OCC(F)(F)F)C1 | ZINC000043959207 | 2.92 |
CCN(CC(C)C)C(=O)c1ccc(OCC(=O)NC(C)C)c(OC)c1 | ZINC000044488237 | 2.93 |
COc1cccc(CCNC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c1 | ZINC000044607808 | 2.93 |
Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCSC(C)(C)C)O2 | ZINC000044786546 | 2.92 |
C[C@@H](CNC(=O)N1CCO[C@@H](C(=O)O)C1)N1CCCCC1 | ZINC000045013496 | 2.92 |
CN(C)C(=O)CCN[C@](C)(C(=O)O)c1cccc(Br)c1 | ZINC000045016483 | 2.93 |
Cc1nc2ccccc2nc1CS(=O)(=O)CC(=O)NCC(F)(F)F | ZINC000045346879 | 2.92 |
CCCNC(=O)c1cccc(NC(=O)NCc2cccc(CN(C)C)c2)c1 | ZINC000045738743 | 2.92 |
CCNC(=O)CN1CCN(S(=O)(=O)c2c(C)cccc2[N+](=O)[O-])CC1 | ZINC000046033883 | 2.93 |
CCCc1nnc([C@H]2CCN(Cc3ccc(C(=O)O)cc3)C2)o1 | ZINC000049170273 | 2.92 |
CCCCN(CCO)CC(=O)Nc1ccccc1C(C)C | ZINC000049800211 | 2.92 |
CCC[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)[C@@H](CCC)NC(N)=O)C1 | ZINC000050730051 | 2.92 |
CN(C)[C@@H](CNC(=O)CC(=O)O)c1cccs1 | ZINC000050917767 | 2.92 |
COCCOCCNC(=O)Nc1ccc(CS(=O)(=O)C(C)(C)C)cc1 | ZINC000052258101 | 2.92 |
C[C@@H](Cn1ccnc1)NC(=O)NCCS(=O)(=O)N1CCOCC1 | ZINC000052268449 | 2.93 |
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(NC(C)=O)ccc1F | ZINC000053729777 | 2.92 |
Cc1ccc(C(=O)N(C)C)cc1NC(=O)CS(=O)(=O)C(C)C | ZINC000055388706 | 2.93 |
CCOc1c(Cl)cc(CNC(=O)[C@H](C)OCC(C)C)cc1OC | ZINC000055715934 | 2.93 |
CS(=O)(=O)CCNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1O | ZINC000056880530 | 2.93 |
CCCNC(=O)CCNC(=O)N[C@H](C)c1cc(OC)ccc1OC | ZINC000057296279 | 2.93 |
O=C(Nc1cccc(-c2noc(O)n2)c1)c1ccc(Oc2ccccc2)cc1 | ZINC000057753394 | 2.93 |
C[C@H](CNC(=O)N(C)C(C)(C)C(=O)O)CN1CCCC1 | ZINC000062074715 | 2.92 |
C[C@H](N)[C@@H]1CCCCN1Cc1cc(Cl)c2c(c1)OCCO2 | ZINC000063194518 | 2.92 |
CCOc1c(Br)cc(C(=O)N(C)C[C@H](C)C(=O)OC)cc1OC | ZINC000063748934 | 2.92 |
CN(C)[C@H](CNC(=O)[C@@H]1CCCN1Cc1ccccc1)C1CC1 | ZINC000063780590 | 2.92 |
CCCN/C(S)=C(/C(=O)c1ccc2c(c1)CCO2)[n+]1cc(O)ccc1C | ZINC000063858206 | 2.92 |
COc1ncccc1CNC(=O)N(CCCc1ccccc1)CCN(C)C | ZINC000066984226 | 2.92 |
Cc1nnc(NC(=O)NCc2cccc(C(=O)NCCN(C)C)c2)s1 | ZINC000067015257 | 2.92 |
CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C[C@H](O)Cn1cccn1 | ZINC000067458548 | 2.92 |
CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CN1CCC(c2ccccc2)CC1 | ZINC000067954610 | 2.93 |
CC[C@H](C)NC(=O)[C@@H](C)NC(=O)NCCCN(CC)S(C)(=O)=O | ZINC000068404355 | 2.92 |
CCCCNC(=O)[C@@H]1CC[C@@H](C)N(CCS(C)(=O)=O)C1 | ZINC000069173146 | 2.92 |
C=CCCO[C@H](C)C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1 | ZINC000069354574 | 2.92 |
O=C(O)c1ccc(CNC(=O)c2cccc(NC(=O)C3CC3)c2)cc1 | ZINC000072279401 | 2.93 |
Cc1cc(C(=O)N[C@@H](C)CCC(C)C)cc(S(N)(=O)=O)c1C | ZINC000072648721 | 2.93 |
Cc1cc(C(=O)NC[C@@H]2CCCC[C@H]2C)nc2nc(O)[nH]c(=O)c12 | ZINC000073074106 | 2.93 |
CCC[C@@H]1[C@@H](C)CCCN1C(=O)NCCCN(C)CCOC | ZINC000073721059 | 2.92 |
C[C@@H]1[C@H](C)[S@@](=O)CCN1C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O | ZINC000076657567 | 2.92 |
CCCN(CCN(C)C)C(=O)[C@@H]1CCOc2ccccc21 | ZINC000077449630 | 2.92 |
CCS(=O)(=O)CCNC(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C | ZINC000078648314 | 2.93 |
O=C(NCCN1CCCC1)c1cnc2nc(O)[nH]c(=O)c2c1 | ZINC000079708871 | 2.92 |
CN(C)CC[C@@H](NC(=O)[C@@H]1SCCc2sccc21)C(C)(C)C | ZINC000080329568 | 2.93 |
C[C@@H]1C[C@H](C)CN(Cc2ccccc2CNC(=O)c2n[nH]c(=O)[nH]2)C1 | ZINC000080354438 | 2.92 |
COc1cc(CNC(=O)C(C)(C)CC(C)C)cc(OC)c1OC | ZINC000084521224 | 2.92 |
C[C@H](CNC(=O)NC1CCN(S(=O)(=O)C2CC2)CC1)CN1CCCC1 | ZINC000084891755 | 2.93 |
C[C@H](CCC[C@H](C)NCc1ccc(Br)cc1F)C(=O)O | ZINC000087679870 | 2.93 |
CCN1CC[C@H](NCCNC(=O)c2c(F)cccc2F)[C@H](C)C1 | ZINC000089623880 | 2.92 |
COCCN1C[C@H](NC(=O)c2cc(C#N)c(O)nc2C)[C@@H](C2CC2)C1 | ZINC000092077365 | 2.92 |
CC(C)C(=O)NCCN(C)Cc1ccccc1N(C)C1CCN(C)CC1 | ZINC000092104190 | 2.93 |
COc1cc(OC)c(CN2CCC(OCC(C)C)CC2)c(OC)c1 | ZINC000092223286 | 2.92 |
CCN(CCC(=O)OC)Cc1cc(C)ccc1O | ZINC000092380221 | 2.92 |
CC[C@H](C)N(C)CCNCc1cn(C)nc1C(C)(C)C | ZINC000093963123 | 2.92 |
O=C(O)c1ccc(CCNC(=O)[C@@H]2CCCN(C3CCCC3)C2)cc1 | ZINC000095511856 | 2.93 |
CN1C[C@H]2CN(C(=O)CCc3ccccc3)CCN2C[C@H](C(=O)O)C1 | ZINC000096184909 | 2.93 |
CN1CCN(c2ncc3c(c2C(=O)O)CCN([C@H]2CCOC2)C3)CC1 | ZINC000096189218 | 2.93 |
COCC(=O)N1CCN(C(=O)NC(C)C)C[C@]2(CC(=O)N(C)C2)C1 | ZINC000096262104 | 2.93 |
Cc1nn(C)c(C)c1C[C@@H](C)C(=O)Nc1ccc(/C=C/C(=O)O)cc1 | ZINC000096480405 | 2.92 |
O=C(O)CCc1ccc(NC(=O)c2cnn(Cc3ccccc3)c2)cc1 | ZINC000097018962 | 2.92 |
CN(Cc1ccc2c(c1)CN(C)C2)C(=O)Nc1ccc2c(c1)nnn2C | ZINC000097468480 | 2.92 |
CCN(C)CCNC(=O)N[C@@H](c1ccsc1)c1ccc(Cl)cc1 | ZINC000101998467 | 2.92 |
CN(C)CCCOc1ccc(CNC(=O)c2cccnc2N2CCCCC2)cc1 | ZINC000103126127 | 2.92 |
CN(C)CCCOc1ccc(CNC(=O)c2nc(Cl)ccc2Cl)cc1 | ZINC000103126808 | 2.92 |
CCCN(CC(F)F)C(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C | ZINC000104050518 | 2.93 |
COC(=O)c1c(C)[nH]c(C(=O)N(CCN(C)C)CC(C)C)c1C | ZINC000104528875 | 2.92 |
CC(C)[C@@H](C(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21)N(C)C | ZINC000106911812 | 2.93 |
CCCCCCOCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C | ZINC000107427325 | 2.93 |
Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)O)cn3)CC2)cc1C | ZINC000107854667 | 2.93 |
CC(C)C[C@H](C)Oc1cc(CNC(=O)[C@H](C)S(C)(=O)=O)ccn1 | ZINC000110949637 | 2.92 |
CC[C@](C)(O)CNCc1c(C)nn(C)c1OCC(F)(F)F | ZINC000111385083 | 2.92 |
CC(C)NC(=O)CCCC(=O)N(C)[C@H](C)[C@@H](C)S(C)(=O)=O | ZINC000113207105 | 2.92 |
C[C@@H](NCC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C)C(C)(C)C | ZINC000114196847 | 2.93 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N[C@@H](CCN(C)C)C(C)(C)C | ZINC000116588398 | 2.92 |
O=C(O)CCCN1CCC(C(F)(F)F)(C(F)(F)F)C1 | ZINC000117432560 | 2.92 |
CCN(C)CCNC(=O)c1cccc(C(=O)NCCN(C)CC)n1 | ZINC000117982834 | 2.93 |
CCCCN(C)CCNC(=O)C(=O)Nc1ccccc1-n1cccn1 | ZINC000118114862 | 2.93 |
O=C(CSc1nnc(S)s1)N1CCCC[C@@H]1CCc1ccccc1 | ZINC000121074890 | 2.92 |
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