smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(/N=C\c2cc(Br)ccc2[O-])sc2c1CCC2 ZINC000101206632 204002500 /nfs/dbraw/zinc/00/25/00/204002500.db2.gz BXODHNKFPZENSS-LSCVHKIXSA-N -1 1 347.237 4.327 40 30 EIEBMM Cc1n[n-]c(=S)n1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000036289635 563644403 /nfs/dbraw/zinc/64/44/03/563644403.db2.gz RZLSBKGHWBBXGT-VXLYETTFSA-N -1 1 346.500 4.432 40 30 EIEBMM CCCCCCC/C=C/C(=O)N1C(=O)C(C(C)=O)=C([O-])[C@H]1CC(C)C ZINC000114285054 564134469 /nfs/dbraw/zinc/13/44/69/564134469.db2.gz QHXAUDQIMHYILR-LPQFERQCSA-N -1 1 349.471 4.088 40 30 biogenic EIEBMM CCCCCCC/C=C/C(=O)N1C(=O)C(=C(C)[O-])C(=O)[C@H]1CC(C)C ZINC000114285054 564134470 /nfs/dbraw/zinc/13/44/70/564134470.db2.gz QHXAUDQIMHYILR-LPQFERQCSA-N -1 1 349.471 4.088 40 30 biogenic EIEBMM [O-]/N=C1/c2ccccc2-c2ccc(/N=C/c3ccc4c(c3)OCO4)cc21 ZINC000018169862 563850287 /nfs/dbraw/zinc/85/02/87/563850287.db2.gz LASWBYPNJDHOGA-VPEKAMMISA-N -1 1 342.354 4.373 40 30 EIEBMM Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc([O-])c(Cl)c3)S2)cc1 ZINC000006044376 564014413 /nfs/dbraw/zinc/01/44/13/564014413.db2.gz SAWRVKQJFDRAMU-DHDCSXOGSA-N -1 1 344.823 4.246 40 30 EIEBMM O=C([O-])c1cc(-c2ccc(C=NNc3ccccn3)o2)ccc1Cl ZINC000033773462 564129906 /nfs/dbraw/zinc/12/99/06/564129906.db2.gz DLVJMQXGPCZDGV-JMIUGGIZSA-N -1 1 341.754 4.139 40 30 EIEBMM O=C([O-])c1cc(-c2ccc(C=NN=c3cccc[nH]3)o2)ccc1Cl ZINC000033773462 564129907 /nfs/dbraw/zinc/12/99/07/564129907.db2.gz DLVJMQXGPCZDGV-JMIUGGIZSA-N -1 1 341.754 4.139 40 30 EIEBMM CC(C)(C)c1ccc([O-])c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000013111795 207346981 /nfs/dbraw/zinc/34/69/81/207346981.db2.gz LGYVNPCOVSZACQ-DJKKODMXSA-N -1 1 342.351 4.077 40 30 EIEBMM O=[N+]([O-])c1ccc(COc2c(Cl)cc(Cl)cc2/C=N/[O-])cc1 ZINC000409043125 564009125 /nfs/dbraw/zinc/00/91/25/564009125.db2.gz PYKKXSRRMPDAGH-REZTVBANSA-N -1 1 341.150 4.289 40 30 EIEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000302765948 564013931 /nfs/dbraw/zinc/01/39/31/564013931.db2.gz IKQOIZBGLBYSAE-UHFFFAOYSA-N -1 1 339.416 4.205 40 30 EIEBMM C=CCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1Cl ZINC000408531752 563421315 /nfs/dbraw/zinc/42/13/15/563421315.db2.gz QMSDWIFDPIHWIK-POHAHGRESA-N -1 1 346.260 4.047 40 30 EIEBMM COc1cc(/C=N\[O-])ccc1OCc1c(Cl)cccc1Cl ZINC000103148997 204062559 /nfs/dbraw/zinc/06/25/59/204062559.db2.gz QYFUTHPMDGRZPE-LSCVHKIXSA-N -1 1 326.179 4.389 40 30 EIEBMM C=CC(C)(C)c1cc(/C=C\C(=O)c2ccc([O-])cc2)c(OC)cc1O ZINC000003873122 563490192 /nfs/dbraw/zinc/49/01/92/563490192.db2.gz KAZSKMJFUPEHHW-FLIBITNWSA-N -1 1 338.403 4.466 40 30 endogenous,in-man EIEBMM Cc1c([O-])c(C(=O)/C=C/c2ccccc2)c2c(c1O)C=CC(C)(C)O2 ZINC000014652075 563986341 /nfs/dbraw/zinc/98/63/41/563986341.db2.gz ADEFODYSLAAMOM-MDZDMXLPSA-N -1 1 336.387 4.487 40 30 biogenic,in-vitro EIEBMM CCOC(=O)c1sc(=Nc2ccc(Cl)cc2Cl)[n-]c1C ZINC000104284551 563983565 /nfs/dbraw/zinc/98/35/65/563983565.db2.gz FXAIPGPXKTYENW-ZDQRYUTBSA-N -1 1 331.224 4.120 40 30 EIEBMM CCOc1cc(/C=N/[O-])ccc1OC(=O)c1cccc2ccccc21 ZINC000216776703 564077404 /nfs/dbraw/zinc/07/74/04/564077404.db2.gz DMEGUQDMUYKKOT-FYJGNVAPSA-N -1 1 335.359 4.266 40 30 EIEBMM O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccc([O-])c(Cl)c1 ZINC000408774213 564007176 /nfs/dbraw/zinc/00/71/76/564007176.db2.gz BCZYZJWSBSHEPC-ZSOIEALJSA-N -1 1 348.786 4.076 40 30 EIEBMM [O-]/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000011954952 564018039 /nfs/dbraw/zinc/01/80/39/564018039.db2.gz XLJZHASGRCJPIT-CAOOACKPSA-N -1 1 340.604 4.490 40 30 EIEBMM O=C1c2ccccc2C(=O)C(CCCCCCCCCCO)=C1[O-] ZINC000004879494 527128717 /nfs/dbraw/zinc/12/87/17/527128717.db2.gz LTCSCBQSWQLTDP-UHFFFAOYSA-N -1 1 330.424 4.381 40 30 EIEBMM CCc1ccc(/N=C/c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000008084193 564127034 /nfs/dbraw/zinc/12/70/34/564127034.db2.gz FGDHXUYTQMFZIR-VCHYOVAHSA-N -1 1 334.213 4.476 40 30 EIEBMM COc1ccc(/C=N\[O-])cc1OCc1ccc(Cl)cc1Cl ZINC000103859203 219327669 /nfs/dbraw/zinc/32/76/69/219327669.db2.gz XRTIVVWLLFXRRH-LSCVHKIXSA-N -1 1 326.179 4.389 40 30 EIEBMM O=C1c2ccccc2C(=O)C(CCCc2ccc3c(c2)CCC3)=C1[O-] ZINC000004878240 210309728 /nfs/dbraw/zinc/30/97/28/210309728.db2.gz FJNPNXDAXNOROS-UHFFFAOYSA-N -1 1 332.399 4.389 40 30 EIEBMM O=C1c2ccccc2S/C1=C/c1cc(Br)c([O-])cc1O ZINC000005604697 563542589 /nfs/dbraw/zinc/54/25/89/563542589.db2.gz QEWQTEQMCJMJHS-MKMNVTDBSA-N -1 1 349.205 4.190 40 30 EIEBMM Cc1cc(C)cc(COc2ccc(Br)cc2/C=N/[O-])c1 ZINC000408946524 564008236 /nfs/dbraw/zinc/00/82/36/564008236.db2.gz YVRURDYOGVEQDS-GIJQJNRQSA-N -1 1 334.213 4.453 40 30 EIEBMM CCn1nc(C)c(/N=C/c2c([O-])ccc3cc([N+](=O)[O-])ccc32)c1C ZINC000408976883 564008562 /nfs/dbraw/zinc/00/85/62/564008562.db2.gz STEZBTSNJYWMRE-VXLYETTFSA-N -1 1 338.367 4.037 40 30 EIEBMM CCCOc1ccc2ccccc2c1C=Nn1c(C)n[n-]c1=S ZINC000045926723 564024726 /nfs/dbraw/zinc/02/47/26/564024726.db2.gz KDTKRDUDVIXREG-WOJGMQOQSA-N -1 1 326.425 4.073 40 30 EIEBMM COc1cc(/C=N\[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000100250301 563982454 /nfs/dbraw/zinc/98/24/54/563982454.db2.gz ACWGZTSBFZXDDI-LSCVHKIXSA-N -1 1 326.179 4.389 40 30 EIEBMM CC(C)C1=C([O-])C(=O)C2C(=CC(=O)[C@H]3C(C)(C)CCC[C@]23C)C1=O ZINC000068564926 215318205 /nfs/dbraw/zinc/31/82/05/215318205.db2.gz SQVFZTKEIBMQQZ-AZUAARDMSA-N -1 1 330.424 4.191 40 30 EIEBMM Cc1cc(/N=C/c2cc(Br)c3ccccc3c2[O-])no1 ZINC000006189395 210598489 /nfs/dbraw/zinc/59/84/89/210598489.db2.gz CZHRNRPTFHWFEH-CAOOACKPSA-N -1 1 331.169 4.355 40 30 EIEBMM Cc1sc([N-]C(=O)c2c(F)c(F)c(F)c(F)c2F)c(C#N)c1C ZINC000006254881 518194471 /nfs/dbraw/zinc/19/44/71/518194471.db2.gz VPFCXYBFSLIXGA-UHFFFAOYSA-N -1 1 346.280 4.184 40 30 EIEBMM CC(C)OC(=O)COc1ccc(/C=N\c2ccc(Cl)cc2[O-])cc1 ZINC000409186395 564010894 /nfs/dbraw/zinc/01/08/94/564010894.db2.gz BNBFKQMQJSNHPJ-JMIUGGIZSA-N -1 1 347.798 4.127 40 30 EIEBMM COc1ccc(C(=O)/C=C/c2ccc([O-])c(Br)c2)cc1 ZINC000007939535 564015854 /nfs/dbraw/zinc/01/58/54/564015854.db2.gz XKYPCEZOCNDCNO-KRXBUXKQSA-N -1 1 333.181 4.059 40 30 EIEBMM S=c1[n-]ncn1N=Cc1ccccc1OCc1cccc(Cl)c1 ZINC000082375078 564128669 /nfs/dbraw/zinc/12/86/69/564128669.db2.gz FSFYXRLMEVFHCM-DJKKODMXSA-N -1 1 344.827 4.055 40 30 EIEBMM C=CCOc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000408616297 563500376 /nfs/dbraw/zinc/50/03/76/563500376.db2.gz FYAJRRUHPCINMM-UHFFFAOYSA-N -1 1 339.416 4.205 40 30 EIEBMM CCOC(=O)c1sc(=Nc2ccc(Cl)cc2Cl)[n-]c1C ZINC000104284556 563983562 /nfs/dbraw/zinc/98/35/62/563983562.db2.gz FXAIPGPXKTYENW-MUOMHZFWSA-N -1 1 331.224 4.120 40 30 EIEBMM [O-]/N=C1\c2ccccc2-c2ccc(/N=C\c3ccc4c(c3)OCO4)cc21 ZINC000104102199 219346768 /nfs/dbraw/zinc/34/67/68/219346768.db2.gz LASWBYPNJDHOGA-KMNKBXRISA-N -1 1 342.354 4.373 40 30 EIEBMM [O-]C1=CC(c2cccc(Cl)c2)C=C(O)C1c1nc2ccccc2[nH]1 ZINC000009287728 211061318 /nfs/dbraw/zinc/06/13/18/211061318.db2.gz NEQVOYKIQFNAAA-UHFFFAOYSA-N -1 1 338.794 4.105 40 30 EIEBMM CCCCCCCCCCCC1=C([O-])C(=O)C=C(OC(C)=O)C1=O ZINC000008382372 563628365 /nfs/dbraw/zinc/62/83/65/563628365.db2.gz WVPYXPCOBXYDAL-UHFFFAOYSA-N -1 1 336.428 4.318 40 30 biogenic,in-vitro EIEBMM [O-]/N=C/c1cc(Cl)ccc1OCc1ccc(Br)cc1 ZINC000011798770 564017959 /nfs/dbraw/zinc/01/79/59/564017959.db2.gz ZFPGXCNQGOLXAX-CAOOACKPSA-N -1 1 340.604 4.490 40 30 EIEBMM O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/[O-])cc1 ZINC000409082508 564009531 /nfs/dbraw/zinc/00/95/31/564009531.db2.gz SSKCLTHSVQUXIU-QGMBQPNBSA-N -1 1 326.230 4.214 40 30 EIEBMM CC(C)C1=C([O-])C(=O)C2C(=CC(=O)[C@@H]3C(C)(C)CCC[C@]23C)C1=O ZINC000068564927 215319103 /nfs/dbraw/zinc/31/91/03/215319103.db2.gz SQVFZTKEIBMQQZ-UYAOXDASSA-N -1 1 330.424 4.191 40 30 EIEBMM [O-]/N=C1/c2ccccc2-c2ccc(/N=C\c3ccc4c(c3)OCO4)cc21 ZINC000104102194 219346950 /nfs/dbraw/zinc/34/69/50/219346950.db2.gz LASWBYPNJDHOGA-XXFFZLAZSA-N -1 1 342.354 4.373 40 30 EIEBMM CCCCCCCCCCCCS(=O)(=O)[N-]c1ccccn1 ZINC000059267738 563947841 /nfs/dbraw/zinc/94/78/41/563947841.db2.gz YAGRWFCYOPBVRI-UHFFFAOYSA-N -1 1 326.506 4.166 40 30 EIEBMM [O-]/N=C1\c2ccccc2-c2ccc(/N=C/c3ccc4c(c3)OCO4)cc21 ZINC000016921900 563826075 /nfs/dbraw/zinc/82/60/75/563826075.db2.gz LASWBYPNJDHOGA-KAZTUKGOSA-N -1 1 342.354 4.373 40 30 EIEBMM Cc1n[n-]c(=S)n1N=Cc1ccc(OCc2cccc(C)c2)cc1 ZINC000082375143 564128667 /nfs/dbraw/zinc/12/86/67/564128667.db2.gz KSBYBQFBZHTUHX-YBFXNURJSA-N -1 1 338.436 4.019 40 30 EIEBMM