smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 ZINC000013864516 211654273 /nfs/dbraw/zinc/65/42/73/211654273.db2.gz OQWUYPYMWAOOOX-UHFFFAOYSA-N 0 2 339.420 3.402 1 30 EGEFLN O/N=C1\C/C(=N\O)c2c(Br)sc(Br)c21 ZINC000102954160 204056330 /nfs/dbraw/zinc/05/63/30/204056330.db2.gz PUIUOZJBQWAZHU-NXOFHUPFSA-N 0 2 339.996 3.033 1 30 EGEFLN Cc1ccc2c(c1)c(O)c(C(=S)N(C)c1ccccc1)c(=O)n2C ZINC000101253037 219119330 /nfs/dbraw/zinc/11/93/30/219119330.db2.gz ZBBKSSKUQHOYGU-KNTRCKAVSA-N 0 2 338.432 3.432 1 30 EGEFLN CCCCOc1ccc(C(O)=C2C(=O)CN([C@@H](C)CC)C2=O)cc1 ZINC000103296124 219286578 /nfs/dbraw/zinc/28/65/78/219286578.db2.gz UIJLEKUUPYAQCC-FKEVTRRJSA-N 0 2 331.412 3.344 1 30 EGEFLN Cc1c2c(cc(O)c1Cl)O[C@]1(C2=O)C(=O)CC(=O)C(Cl)=C1C ZINC000003979047 560192950 /nfs/dbraw/zinc/19/29/50/560192950.db2.gz SLAVHURDNZJSIH-HNNXBMFYSA-N 0 2 341.146 3.205 1 30 in-vitro EGEFLN CCOC(=O)c1c(O)csc1Nc1cccc(C(F)(F)F)c1 ZINC000036257089 213080692 /nfs/dbraw/zinc/08/06/92/213080692.db2.gz BMXSWYGUOPGMDD-UHFFFAOYSA-N 0 2 331.315 3.208 1 30 EGEFLN O=C1N=C(N=C2C=CC(=O)C=C2)SC1C1C(=O)Nc2ccccc21 ZINC000005093430 210388793 /nfs/dbraw/zinc/38/87/93/210388793.db2.gz WCULIEIRSKSHDQ-UHFFFAOYSA-N 0 2 337.360 3.470 1 30 EGEFLN CC(=O)[C@H]1CC[C@@H]2C(=O)C3=C(O)c4c(O)ccc(O)c4C[C@@H]3C[C@@H]2C1 ZINC000169303821 527151235 /nfs/dbraw/zinc/15/12/35/527151235.db2.gz CWLAYYXVQIWWAE-CYDGBPFRSA-N 0 2 342.391 3.134 1 30 EGEFLN CC1(C)CC(=O)C(C2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)C1 ZINC000100836884 219108626 /nfs/dbraw/zinc/10/86/26/219108626.db2.gz KACJILXRDXHVHH-UHFFFAOYSA-N 0 2 330.767 3.133 1 30 EGEFLN CC1(C)Oc2c(C(=O)/C=C/c3ccc(O)cc3)ccc(O)c2C[C@@H]1O ZINC000015216728 560229416 /nfs/dbraw/zinc/22/94/16/560229416.db2.gz UGEVDAKDRYGXKU-YXOJNZSOSA-N 0 2 340.375 3.068 1 30 biogenic,in-vitro EGEFLN CC(=O)[C@@H]1CC[C@@H]2C(=O)C3=C(O)c4c(O)ccc(O)c4C[C@@H]3C[C@@H]2C1 ZINC000169303820 527132402 /nfs/dbraw/zinc/13/24/02/527132402.db2.gz CWLAYYXVQIWWAE-VOAKCMCISA-N 0 2 342.391 3.134 1 30 EGEFLN COc1ccc(-c2c(C#N)c(=O)[nH]c3c2COc2ccccc2-3)cc1 ZINC000000383356 452575600 /nfs/dbraw/zinc/57/56/00/452575600.db2.gz QEWGCRFWOZRCSC-UHFFFAOYSA-N 0 2 330.343 3.482 1 30 EGEFLN CCCCOc1ccc(C(O)=C2C(=O)CN([C@H](C)CC)C2=O)cc1 ZINC000103296126 219286057 /nfs/dbraw/zinc/28/60/57/219286057.db2.gz UIJLEKUUPYAQCC-XAGMJWQQSA-N 0 2 331.412 3.344 1 30 EGEFLN O=C(c1ccn(-c2ccc(/C=N/O)c([N+](=O)[O-])c2)c1)c1ccccc1 ZINC000169311962 226240516 /nfs/dbraw/zinc/24/05/16/226240516.db2.gz QSRCHKWRYFMICX-YBFXNURJSA-N 0 2 335.319 3.425 1 30 EGEFLN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000101944547 219174182 /nfs/dbraw/zinc/17/41/82/219174182.db2.gz XGOKWSHFOHNKKP-VXLYETTFSA-N 0 2 333.351 3.219 1 30 EGEFLN C=CC(C)(C)c1c(O)cc2oc3c(O)c(O)ccc3c(=O)c2c1O ZINC000013412058 560216574 /nfs/dbraw/zinc/21/65/74/560216574.db2.gz AIUQKYDJHSRTBI-UHFFFAOYSA-N 0 2 328.320 3.232 1 30 biogenic,in-vitro EGEFLN C=CC(C)(C)c1c(O)c2c(O)c3ccc(O)c(O)c3oc-2cc1=O ZINC000013412058 560216575 /nfs/dbraw/zinc/21/65/75/560216575.db2.gz AIUQKYDJHSRTBI-UHFFFAOYSA-N 0 2 328.320 3.232 1 30 biogenic,in-vitro EGEFLN N#Cc1ccccc1Cn1c2ccccc2c(=O)n(C2CCCC2)c1=O ZINC000002467778 201532849 /nfs/dbraw/zinc/53/28/49/201532849.db2.gz XTMGCJMNHNWVDI-UHFFFAOYSA-N 0 2 345.402 3.198 3 30 EGEFLN N#CC(C#N)c1cnn(Cc2cccc3ccccc32)c(=O)c1Cl ZINC000073274753 203262641 /nfs/dbraw/zinc/26/26/41/203262641.db2.gz BACODSFEYKJLEP-UHFFFAOYSA-N 0 2 334.766 3.229 1 30 EGEFLN CC(C)c1cc2c(cc1O)[C@@]1(C)CC(=C2O)C(=O)C(C)(C)[C@@H]1C=O ZINC000085952906 290987978 /nfs/dbraw/zinc/98/79/78/290987978.db2.gz DLYLYXIDKXMSDL-ZSOFBXJNSA-N 0 2 328.408 3.400 1 30 biogenic,in-vitro EGEFLN C=CC(C)(C)c1c(O)cc(O)c2c1oc1cc(O)c(O)cc1c2=O ZINC000015121024 560228727 /nfs/dbraw/zinc/22/87/27/560228727.db2.gz FJCLLPPQHWALHG-UHFFFAOYSA-N 0 2 328.320 3.232 1 30 biogenic,in-vitro EGEFLN C=CC(C)(C)c1c2oc3cc(O)c(O)cc3c(O)c-2c(O)cc1=O ZINC000015121024 560228731 /nfs/dbraw/zinc/22/87/31/560228731.db2.gz FJCLLPPQHWALHG-UHFFFAOYSA-N 0 2 328.320 3.232 1 30 biogenic,in-vitro EGEFLN O=C1C(Cl)=C(Cl)C(=O)C(CCNc2nccs2)=C1Cl ZINC000073333221 203264189 /nfs/dbraw/zinc/26/41/89/203264189.db2.gz FRTLDDVGRABWTO-UHFFFAOYSA-N 0 2 337.615 3.279 1 30 EGEFLN O=C1C(=CCNc2nccs2)C(Cl)C(=O)C(Cl)=C1Cl ZINC000073333221 203264193 /nfs/dbraw/zinc/26/41/93/203264193.db2.gz FRTLDDVGRABWTO-UHFFFAOYSA-N 0 2 337.615 3.279 1 30 EGEFLN Cc1c2c(cc(O)c1Cl)O[C@@]1(C2=O)C(=O)CC(=O)C(Cl)=C1C ZINC000003979048 560192964 /nfs/dbraw/zinc/19/29/64/560192964.db2.gz SLAVHURDNZJSIH-OAHLLOKOSA-N 0 2 341.146 3.205 1 30 in-vitro EGEFLN N#Cc1c2c(c(N3N=C(c4ccccc4)CC3=O)[nH]c1=S)CCCC2 ZINC000066112642 215014070 /nfs/dbraw/zinc/01/40/70/215014070.db2.gz UZLJHJXYHDCDDO-UHFFFAOYSA-N 0 2 348.431 3.262 1 30 EGEFLN CC(=O)[C@H]1CC[C@H]2C(=O)C3=C(O)c4c(O)ccc(O)c4C[C@@H]3C[C@@H]2C1 ZINC000169303823 527150448 /nfs/dbraw/zinc/15/04/48/527150448.db2.gz CWLAYYXVQIWWAE-ZDEQEGDKSA-N 0 2 342.391 3.134 1 30 EGEFLN CCCCCCCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1C(=O)NO ZINC000169308245 528137332 /nfs/dbraw/zinc/13/73/32/528137332.db2.gz UJMLXDFLRIMRPR-UHFFFAOYSA-N 0 2 347.371 3.068 1 30 EGEFLN O=C(Nc1ccc(Cl)cc1)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2 ZINC000066260004 215029475 /nfs/dbraw/zinc/02/94/75/215029475.db2.gz ZRURMLHGCOJTNX-HFQSWYCISA-N 0 2 328.755 3.308 1 30 in-vivo EGEFLN CSc1c(C#N)c(S)n(-c2ccc(Cl)cc2)c(=O)c1C#N ZINC000102919525 219241405 /nfs/dbraw/zinc/24/14/05/219241405.db2.gz VHQKPPNAUMFCMK-UHFFFAOYSA-N 0 2 333.825 3.245 1 30 EGEFLN COc1c2occc2c(OC)c(C(=O)C=CNc2ccncc2)c1O ZINC000040845654 213393784 /nfs/dbraw/zinc/39/37/84/213393784.db2.gz UZYULOCSCOSJFD-WEVVVXLNSA-N 0 2 340.335 3.359 1 30 EGEFLN