smiles stringlengths 6 106 | zincid stringlengths 16 16 | tranche stringclasses 355
values | score float64 -83.25 71.7 |
|---|---|---|---|
CSCC(=O)N[C@@H]1CN(C(=O)c2snc(O)c2Cl)[C@]2(CCOC2)C1 | ZINCoj00000d7gdA | H24P130 | -21.82 |
CO[C@H]1CCN(C(=O)c2ccnn2CCC(F)(F)F)C[C@H]1C(=O)O | ZINCoj0000099w0L | H24P130 | -23.31 |
C[C@H](Cc1cn(CC(=O)O)nn1)C(=O)NC1(C2CCSCC2)CC1 | ZINCoj00000lbhu3 | H24P130 | -24.6 |
CC(C)(CNC(=O)Cc1cscn1)CNC(=O)c1cncc(O)c1 | ZINCoj00000cwGHh | H24P130 | -24.65 |
CN(CCN(C)C(=O)C12CC3C[C@H]1[C@H]2C3)C(=O)c1ncccc1O | ZINCoj00000cW0DD | H24P130 | -19.52 |
O=C(N[C@@H]1CCCN(C(=O)CC=C(Cl)Cl)C1)c1nnc(O)cc1O | ZINCoj00000ducl5 | H24P130 | -27.06 |
Nc1ccn2ncc(C(=O)Nc3cccc(-c4nn[nH]n4)c3)c2c1 | ZINCoj000000w3uy | H24P130 | -26.27 |
O=C(O)[C@H]1CCN(C(=O)Cn2cnc(C(F)(F)F)n2)[C@@H](C2CC2)C1 | ZINCoj0000099HDf | H24P130 | -20.38 |
CCCN(CCNC(=O)c1cc(O)n(C)n1)C(=O)[C@@H]1CCCCS1 | ZINCoj00000cI1wk | H24P130 | -25.98 |
O=C(CSc1nnc(S)s1)N[C@H]1C[C@H](NC(=O)c2ccccn2)C1 | ZINCoj00000drOX2 | H24P130 | -40.26 |
Cn1ccc(=O)c(C(=O)N[C@@H]2CCc3cc(C(=O)O)ccc3C2)c1 | ZINCoj0000099DMn | H24P130 | -27.26 |
CCCN(CCNC(=O)C[C@@H]1C[C@H]2C[C@H]2C1)C(=O)c1coc(O)n1 | ZINCoj00000cHV8J | H24P130 | -28.28 |
Cc1ccccc1CNC(=O)CN(C[C@H](C)c1nn[nH]n1)C1CC1 | ZINCoj00000djAGK | H24P130 | -28.86 |
O=C(c1cccc(O)c1Cl)N1CCN(C(=O)C2CC2)C[C@@H](CO)C1 | ZINCoj00000dvv11 | H24P130 | -19.77 |
O=C(NCCCCN=c1ccnc(CO)[nH]1)c1cc(=O)cc(Cl)[nH]1 | ZINCoj000004gisA | H24P130 | -36.7 |
CC[C@](COC)(NC(=O)c1nc(N2CCCC2)ncc1Cl)C(=O)O | ZINCoj0000099swt | H24P130 | -25.68 |
Cc1nn(-c2ccccc2)cc1C(=O)N1CC(c2n[nH]c(=N)o2)C1 | ZINCoj00000dmu63 | H24P130 | -35.68 |
COC(=O)c1ccc([N+](=O)[O-])c(N2CC[C@@H](C(=O)O)C(F)(F)C2)n1 | ZINCoj00000cYV7N | H24P130 | -31.74 |
COC[C@@H](C(=O)O)N(C)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1 | ZINCoj0000099vgd | H24P130 | -32.12 |
COC1CC2(C1)CC(C(=O)Nc1cccc(Cc3nn[nH]n3)n1)C2 | ZINCoj00000cZP1k | H24P130 | -24.14 |
C[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@H]1C[C@]2(COC(=O)N2)C1 | ZINCoj0000099xux | H24P130 | -36.19 |
CC[C@H](CNC(=O)C=CCO)NC(=O)c1cc(OC)cc(Br)c1O | ZINCoj00000cR10T | H24P130 | -30.69 |
COc1ccccc1[C@@H](OC)C(=O)N[C@@H]1CC[C@H](c2nn[nH]n2)C1 | ZINCoj00000d5UQ4 | H24P130 | -32.87 |
C=CC[C@@]1(C(=O)O)CCCCN1C(=O)[C@@H]1C[C@@H]2CCCN2C(=O)N1 | ZINCoj00000csgbU | H24P130 | -9.55 |
Cc1cc2ncc(C(=O)N[C@H](Cc3[nH]cnc3C)C(=O)O)cc2[nH]1 | ZINCoj00000diGMl | H24P130 | -26.08 |
CC1(C)CCN(C(=O)c2ccnc(-n3cncn3)c2)[C@@H](C(=O)O)C1 | ZINCoj00000cBETd | H24P130 | -31.52 |
CS[C@@H](C)CC(=O)NC1(C)CC(NC(=O)Cc2sc(O)nc2O)C1 | ZINCoj0000099xig | H24P130 | -19.51 |
CCOC(=O)c1n[nH]c(C2CN(C(=O)C[C@H](C)n3cccc3)C2)n1 | ZINCoj000009EO1v | H24P130 | -34.34 |
CCCN(CCNC(=O)c1conc1C)C(=O)c1ccc(O)cn1 | ZINCoj00000cI3f4 | H24P130 | -30.25 |
COCCC[C@H](NC(=O)CCc1cccc2c1OCCO2)C(=O)O | ZINCoj000009FvBD | H24P130 | -23.9 |
CCc1ccccc1-n1cc(CCC(=O)NC[C@H](F)C(=O)O)nn1 | ZINCoj00000lbbWU | H24P130 | -32.56 |
COC(=O)c1cncc(S(=O)(=O)Nc2cccnc2P(C)(C)=O)c1 | ZINCoj000009Ft6g | H24P130 | -33.26 |
CC(C)(C)C[C@H](O)C(=O)N[C@@H]1C[C@H]1NC(=O)c1ncc(Br)cc1O | ZINCoj00000cw8XW | H24P130 | -24.19 |
CCC(=O)N[C@H](C)CN(C)C(=O)c1ccc(N2N=CCC2=O)cc1 | ZINCoj00000cEUZQ | H24P130 | -35.2 |
CC(=O)Nc1ncc(C(=O)N[C@@H](C)CNC(=O)C(C)=C2CCC2)o1 | ZINCoj00000cvpCi | H24P130 | -33.9 |
CCS(=O)(=O)Nc1ccc(C(=O)N[C@@H]2CCCc3n[nH]cc32)cn1 | ZINCoj000009ESzu | H24P130 | -35.73 |
O=C(c1ccc(O)cc1[N+](=O)[O-])N1CCC[C@@H](c2cc(O)n[nH]2)C1 | ZINCoj000009GYEp | H24P130 | -29.62 |
C=CC[C@@H](CC)C(=O)N[C@@H](CO)CNC(=O)c1ccc(F)c(O)c1 | ZINCoj00000cs5yz | H24P130 | -25.49 |
O=C(O)C1(C2(O)CCN(S(=O)(=O)c3nccc(Br)c3F)CC2)CC1 | ZINCoj0000097818 | H24P130 | -25.92 |
CC1(C)C[C@H](C(=O)N(CC(=O)O)[C@@H]2CCS(=O)(=O)C2)[C@H]1C(F)(F)F | ZINCoj0000099pN6 | H24P130 | -30.11 |
COC[C@@]1(C(=O)O)CN(S(=O)(=O)Cc2cccc(Br)c2C)CCO1 | ZINCoj00000970BD | H24P130 | -30.63 |
COc1cc(C(=O)NCCOc2cccc(C(=O)O)c2C)ncn1 | ZINCoj0000099we8 | H24P130 | -29.16 |
CC1(C)C[C@@H]1CC(=O)NCC[C@@H]1CCN(C(=O)c2coc(O)n2)C1 | ZINCoj00000cBYu4 | H24P130 | -26.99 |
CN(CCNC(=O)CCCCC(N)=O)C(=O)c1ccc(Br)cc1O | ZINCoj00000cW8Zh | H24P130 | -26.77 |
Cc1cc(Cn2cc([C@@H](C)NC(=O)CC(C)(C)C(=O)O)nn2)no1 | ZINCoj00000lbiIZ | H24P130 | -31.08 |
N#CCCCn1cc(C(=O)NC[C@H](CCC(=O)O)C(F)(F)F)nn1 | ZINCoj0000099Eb3 | H24P130 | -28.96 |
O=C(c1nc(O)nc(O)c1F)N1CCCCC[C@H]1c1ccncc1 | ZINCoj000009GZvL | H24P130 | -22.15 |
O=S(=O)(NCCc1ccncc1F)c1cn(-c2ccccc2)nn1 | ZINCoj00000dvZxQ | H24P130 | -32.95 |
NC(=O)c1cccc2c1CCCN2Cc1nc(-c2nn[nH]n2)cs1 | ZINCoj00000dpKMQ | H24P130 | -30.51 |
O=C(c1cc([N+](=O)[O-])ccc1F)N(CCc1nn[nH]n1)CC1CC1 | ZINCoj00000dvsdV | H24P130 | -31.2 |
O=C([C@H]1C[C@H]1F)N1CCC[C@]2(CCCN2C(=O)c2cc(O)no2)C1 | ZINCoj000009iJ3L | H24P130 | -20.9 |
CCCC1(C(=O)NC[C@H](NC(=O)c2cc(O)n(C)n2)C2CC2)CC1 | ZINCoj00000cGOBz | H24P130 | -29.57 |
Cc1cc(CC(=O)N[C@H]2CCCN(C(=O)c3coc(O)n3)C2)cs1 | ZINCoj00000dimWY | H24P130 | -31.45 |
C=CCC(=O)NCC(C)(C)CC1CN(C(=O)c2cc(O)n(C)n2)C1 | ZINCoj00000cqGeY | H24P130 | -26.14 |
O=C(NCCNC(=O)C1(c2cc[nH]n2)CC1)c1cc(Cl)ccc1O | ZINCoj00000dthjW | H24P130 | -36.87 |
C/C(=C/C(=O)O)C(=O)N1C[C@H]2CC[C@]2(C(=O)NCCC(F)(F)F)C1 | ZINCoj000009gHUD | H24P130 | -11.62 |
COc1ccc(OCC(=O)O)c(C=NNC(=O)NCC(F)(F)F)c1 | ZINCoj00000971Ky | H24P130 | -27.11 |
O=C(NCC1(c2nn[nH]n2)CC1)c1cc(Cl)nc(N2CCCC2)c1 | ZINCoj00000dsZcm | H24P130 | -29.01 |
CC[C@](C)(O)C(=O)N[C@H]1CCC[C@H]1NC(=O)c1cc(=O)cc(Cl)[nH]1 | ZINCoj00000cRTEu | H24P130 | -28.87 |
CN(Cc1cn(CCCC(=O)O)nn1)C(=O)c1cc2scnc2[nH]1 | ZINCoj00000lbcs1 | H24P130 | -30.12 |
O=C(N[C@@H]1CCCN(C(=O)c2c(O)ccc(F)c2Br)C1)[C@H](O)CF | ZINCoj00000dud1n | H24P130 | -26.36 |
CC[C@H]1CC[C@H](C(=O)N2[C@H]3C[C@H]3C[C@@H]2C(=O)Nc2nn[nH]n2)CC1 | ZINCoj000009hmHi | H24P130 | -26.73 |
Cn1cc(C(=O)N[C@H]2CCN(C(=O)c3cc(O)cs3)C23CC3)cn1 | ZINCoj00000do5zw | H24P130 | -34.29 |
CCc1ccc(F)c(C(=O)NNC(=O)[C@H]2OCC[C@H]2COC)c1F | ZINCoj000009EXLF | H24P130 | -24.44 |
O=C(N[C@@H]1CCCN(C(=O)c2cc(=O)cc(Cl)[nH]2)C1)c1csnn1 | ZINCoj00000dud2Q | H24P130 | -32.06 |
CC(C)[C@@H](C)C(=O)N(C)C[C@@H]1CCN(C(=O)c2nnc(S)n2C)C1 | ZINCoj00000czFlH | H24P130 | -29.38 |
CC=CC(=O)NCCN(C(=O)c1ccc2nnc(S)n2c1)C1CC1 | ZINCoj00000cDMGd | H24P130 | -29.93 |
CN(CCNC(=O)CCCc1ccsc1)C(=O)c1nnc(S)n1C | ZINCoj00000cW95e | H24P130 | -34.6 |
O=C(CSc1nnc(S)s1)N[C@@H]1[C@@H]2CC[C@H]1N(C(=O)[C@@H]1C[C@H]1F)C2 | ZINCoj00000drOVy | H24P130 | -26.2 |
Cn1cnnc1CCC(=O)N1Cc2ccccc2[C@H](CC(=O)O)C1 | ZINCoj00000976fH | H24P130 | -24.88 |
CC[C@H](O)[C@H](C)C(=O)N[C@H]1C[C@H](NC(=O)c2ccc(F)cc2O)C1 | ZINCoj00000cRpiy | H24P130 | -21.56 |
Cn1nc(C(F)(F)F)c(C(=O)NCC2CC(Cl)C2)c1-c1nn[nH]n1 | ZINCoj00000doDlJ | H24P130 | -28.87 |
O=C(NC1(CCO)CC1)[C@H]1CCCc2cc(-c3nn[nH]n3)ccc21 | ZINCoj00000dsCaK | H24P130 | -23.22 |
Cc1nc(CNC(=O)Cc2ccc(C(=O)O)nc2)ccc1[C@H](C)O | ZINCoj00000975w4 | H24P130 | -26.05 |
O=C(N[C@H]1COCCN(C(=O)c2cc(O)cs2)C1)[C@@H]1C[C@@H]1C(F)F | ZINCoj00000duXvX | H24P130 | -25.47 |
CC1=NN(C2=NCCCN2C(=O)COCc2ccccc2)C(=O)C1 | ZINCoj000009xpqr | H24P130 | -21 |
Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N[C@H](CO)C2CC2)cc1 | ZINCoj0000097488 | H24P130 | -27.21 |
C[C@@H](F)CC(=O)N[C@H](CNC(=O)c1coc(O)n1)c1ccccc1 | ZINCoj00000dal0b | H24P130 | -29.99 |
CC(F)(F)C(=O)N1CCCCC12CN(C(=O)CC(F)(F)C(=O)O)C2 | ZINCoj000009h1HP | H24P130 | -25.08 |
C=CCOC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C)n1)C(=O)O | ZINCoj0000096Wpu | H24P130 | -19.63 |
CNC(=O)CC1CCN(Cc2cn3c(C(=O)O)cccc3n2)CC1 | ZINCoj00000lafI0 | H24P130 | -35.06 |
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]2C(=O)O)cc1Cl | ZINCoj00000974YB | H24P130 | -30.06 |
CC(C)OCCC(=O)N1CC[C@H](NC(=O)c2ncccc2O)[C@@H]1C | ZINCoj00000czoRx | H24P130 | -26.37 |
CCn1nc(C(=O)NCCCN(C)C(=O)[C@@H]2SCC[C@@H]2C)cc1O | ZINCoj00000cUbJH | H24P130 | -23.55 |
COC(=O)c1cnn(CC(=O)Nc2nc3ncc(OC)cc3s2)c1 | ZINCoj00000cYWUO | H24P130 | -35.1 |
CCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](c1nn[nH]n1)C1CCCC1 | ZINCoj00000cGo88 | H24P130 | -20.71 |
O=S(=O)(c1c(O)cc(F)c(F)c1F)N(CCOCCO)C1CCC1 | ZINCoj000009H3ek | H24P130 | -31 |
CC(C)(C)S(=O)(=O)c1ccc(S(=O)(=O)NCC[C@H](F)C(=O)O)cc1 | ZINCoj0000096WPW | H24P130 | -17.24 |
CN1N=C[C@@H](CC(=O)NC[C@H]2CCN2C(=O)c2ccc(Br)s2)C1=O | ZINCoj00000cXel0 | H24P130 | -39.26 |
CC(C)(CNC(=O)Cc1cnccn1)CNC(=O)c1cc(O)cs1 | ZINCoj00000cwGAo | H24P130 | -23.74 |
Cn1nc(C(F)(F)F)c(C(=O)N2CCC=C(F)C2)c1-c1nn[nH]n1 | ZINCoj00000doDlE | H24P130 | -31.67 |
C[C@H]1C[C@@H]1C(=O)N[C@@H]1CN(C(=O)c2ccc(Cl)cc2O)CC[C@H]1O | ZINCoj00000dfHm9 | H24P130 | -23.5 |
C[C@@H](F)CC(=O)N[C@H]1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1 | ZINCoj00000dal6j | H24P130 | -32.02 |
Cc1cc(C(=O)NCCCCNC(=O)c2cc(O)cs2)cnc1O | ZINCoj00000dhIC0 | H24P130 | -28.98 |
O=C(NCc1nc2ccccn2n1)N[C@@H](C(=O)O)c1ccccc1 | ZINCoj0000099FGv | H24P130 | -30.43 |
CCCC[C@H](O)C(=O)N[C@@H](C)C(C)(C)NC(=O)c1ncccc1O | ZINCoj00000cHEAX | H24P130 | -32.11 |
C[C@H](C(=O)N[C@H]1CC1(C)C)n1cc(Cn2cccc2C(=O)O)nn1 | ZINCoj00000lbgB8 | H24P130 | -19.6 |
CN(C)C(=O)c1cnn2c1[C@@H](CN=c1nc(O)c(Cl)c[nH]1)CCC2 | ZINCoj00000cV6o6 | H24P130 | -33.27 |
Cn1nc(CNC(=O)[C@@H]2[C@H]3Cc4c(Cl)cccc4[C@H]32)nc1C(=O)O | ZINCoj00000976kG | H24P130 | -34.57 |
Cc1[nH]ccc1C(=O)N1C[C@H](NC(=O)[C@H](O)P(C)(C)=O)CC1(C)C | ZINCoj00000dgCw6 | H24P130 | -51.71 |
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