smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc2ccccc21 ZINC000012436612 207143608 /nfs/dbraw/zinc/14/36/08/207143608.db2.gz OQWPWNSZSGVLIW-RGEXLXHISA-N -1 3 327.387 4.558 40 10 EJCBHM Cc1cccc(N[C@@H](c2ccccc2)c2ccc3cccnc3c2[O-])n1 ZINC000002747021 563448382 /nfs/dbraw/zinc/44/83/82/563448382.db2.gz MVVZVJGMTSSYNJ-FQEVSTJZSA-N -1 3 341.414 4.845 40 10 EJCBHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(F)cc1 ZINC000112111773 257860061 /nfs/dbraw/zinc/86/00/61/257860061.db2.gz WMFVKMOPSJDMRG-RGEXLXHISA-N -1 3 337.398 4.715 40 10 EJCBHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000112111553 564018169 /nfs/dbraw/zinc/01/81/69/564018169.db2.gz CSDLHAXNZOZNJA-SILNSSARSA-N -1 3 333.435 4.884 40 10 EJCBHM Cc1cccc(N[C@H](c2ccccn2)c2ccc3cccnc3c2[O-])c1 ZINC000027644698 564044271 /nfs/dbraw/zinc/04/42/71/564044271.db2.gz LYVBPOJKSXWZQY-NRFANRHFSA-N -1 3 341.414 4.845 40 10 EJCBHM Cc1ccnc(N[C@@H](c2ccccc2)c2ccc3cccnc3c2[O-])c1 ZINC000001587769 564095651 /nfs/dbraw/zinc/09/56/51/564095651.db2.gz PKUYZMYEHWGCMG-FQEVSTJZSA-N -1 3 341.414 4.845 40 10 EJCBHM Cc1cccc(N[C@H](c2ccccc2)c2ccc3cccnc3c2[O-])n1 ZINC000002747022 563448428 /nfs/dbraw/zinc/44/84/28/563448428.db2.gz MVVZVJGMTSSYNJ-HXUWFJFHSA-N -1 3 341.414 4.845 40 10 EJCBHM CCOC(=O)[N-]C(=S)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000100834541 563982778 /nfs/dbraw/zinc/98/27/78/563982778.db2.gz LJSDARWRZBIXEY-VXPUYCOJSA-N -1 3 328.397 4.545 40 10 EJCBHM Cc1ccc(N[C@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1 ZINC000027644632 564044285 /nfs/dbraw/zinc/04/42/85/564044285.db2.gz DOECATHDPAOLQY-HXUWFJFHSA-N -1 3 341.414 4.845 40 10 EJCBHM Cc1ccc(Cl)cc1NCc1cc(Br)ccc1[O-] ZINC000076275347 202387006 /nfs/dbraw/zinc/38/70/06/202387006.db2.gz CTYNZQFAKXZASJ-UHFFFAOYSA-N -1 3 326.621 4.729 40 10 EJCBHM CCn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc([O-])cc1 ZINC000001466236 563390604 /nfs/dbraw/zinc/39/06/04/563390604.db2.gz AXLXCETVFZNQRI-UHFFFAOYSA-O -1 3 331.848 4.825 40 10 EJCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccccc1 ZINC000112111785 564018153 /nfs/dbraw/zinc/01/81/53/564018153.db2.gz YUXHDGIPRRKULU-RGEXLXHISA-N -1 3 337.398 4.715 40 10 EJCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccccc1 ZINC000112114255 564018241 /nfs/dbraw/zinc/01/82/41/564018241.db2.gz LEZGPWPNMKYCHO-HKWRFOASSA-N -1 3 349.434 4.584 40 10 EJCBHM Cc1cccc(N[C@@H](c2ccccn2)c2ccc3cccnc3c2[O-])c1 ZINC000027644691 564044265 /nfs/dbraw/zinc/04/42/65/564044265.db2.gz LYVBPOJKSXWZQY-OAQYLSRUSA-N -1 3 341.414 4.845 40 10 EJCBHM [O-]c1c([C@H](Nc2cccnc2)c2ccccc2F)ccc2cccnc21 ZINC000001065955 563372582 /nfs/dbraw/zinc/37/25/82/563372582.db2.gz QDHOCKRHQZIHFB-HXUWFJFHSA-N -1 3 345.377 4.676 40 10 EJCBHM Cc1cc(Cl)cc(C[NH+](C)Cc2cc(Cl)cc(C)c2[O-])c1[O-] ZINC000001679481 563402352 /nfs/dbraw/zinc/40/23/52/563402352.db2.gz DBBYXNQYGOLGJV-UHFFFAOYSA-N -1 3 340.250 4.653 40 10 EJCBHM CC(=Nc1ccc(Cl)cc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112113477 564018189 /nfs/dbraw/zinc/01/81/89/564018189.db2.gz CYSJWTITDHWMMA-BOPFTXTBSA-N -1 3 343.789 4.588 40 10 EJCBHM Cc1ccnc(N[C@H](c2ccccc2)c2ccc3cccnc3c2[O-])c1 ZINC000008581347 564066645 /nfs/dbraw/zinc/06/66/45/564066645.db2.gz PKUYZMYEHWGCMG-HXUWFJFHSA-N -1 3 341.414 4.845 40 10 EJCBHM O=C1OC(c2ccc(F)cc2)=C/C1=C\c1c([O-])ccc2ccccc21 ZINC000409052343 564009217 /nfs/dbraw/zinc/00/92/17/564009217.db2.gz JQCZHNOMHANGEQ-RVDMUPIBSA-N -1 3 332.330 4.666 40 10 EJCBHM Cc1ccc(N[C@@H](c2cccnc2)c2ccc3cccnc3c2[O-])cc1 ZINC000095912895 564066346 /nfs/dbraw/zinc/06/63/46/564066346.db2.gz PFMAUOZQGRZCSA-FQEVSTJZSA-N -1 3 341.414 4.845 40 10 EJCBHM CC(=Nc1ccc(C)cc1C)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112111776 257860000 /nfs/dbraw/zinc/86/00/00/257860000.db2.gz NNZJRXGIKNIMSW-RGEXLXHISA-N -1 3 337.398 4.551 40 10 EJCBHM COc1cc2cccnc2c(NCc2c([O-])ccc3ccccc32)c1 ZINC000001717580 563406910 /nfs/dbraw/zinc/40/69/10/563406910.db2.gz WJCZJAXEMGPRPE-UHFFFAOYSA-N -1 3 330.387 4.714 40 10 EJCBHM [O-]c1c([C@@H](Nc2cccnc2)c2ccccc2F)ccc2cccnc21 ZINC000001065950 209707065 /nfs/dbraw/zinc/70/70/65/209707065.db2.gz QDHOCKRHQZIHFB-FQEVSTJZSA-N -1 3 345.377 4.676 40 10 EJCBHM [O-]c1ccc2ncccc2c1[C@H](Nc1ccccn1)c1cccs1 ZINC000019849942 212076267 /nfs/dbraw/zinc/07/62/67/212076267.db2.gz BOQHOBOEGVSDKJ-LJQANCHMSA-N -1 3 333.416 4.598 40 10 EJCBHM CCOc1ccc([C@@H](NC(=O)CC)c2c([O-])ccc3ccccc32)cc1 ZINC000000286337 563996729 /nfs/dbraw/zinc/99/67/29/563996729.db2.gz NUGHKZGJNPGVMG-JOCHJYFZSA-N -1 3 349.430 4.560 40 10 EJCBHM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1cccc(Cl)c1 ZINC000006556661 564006497 /nfs/dbraw/zinc/00/64/97/564006497.db2.gz FRFOZPUIXWJFLN-GZTJUZNOSA-N -1 3 339.826 4.675 40 10 EJCBHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(OC)cc1 ZINC000103919198 564013749 /nfs/dbraw/zinc/01/37/49/564013749.db2.gz WNGQOZPCVKHXSA-HKWRFOASSA-N -1 3 349.434 4.584 40 10 EJCBHM Cc1ccc2ccc([C@H](Nc3ccccc3)c3ccncc3)c([O-])c2n1 ZINC000001736224 564112973 /nfs/dbraw/zinc/11/29/73/564112973.db2.gz JATGGCBZDKNYEM-HXUWFJFHSA-N -1 3 341.414 4.845 40 10 EJCBHM CC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000000319179 564086092 /nfs/dbraw/zinc/08/60/92/564086092.db2.gz LLPARWQLANGUEP-QFIPXVFZSA-N -1 3 333.431 4.894 40 10 EJCBHM CC(=Nc1cc(C)cc(C)c1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112111791 564018142 /nfs/dbraw/zinc/01/81/42/564018142.db2.gz VSSHEHACIXASMA-RGEXLXHISA-N -1 3 337.398 4.551 40 10 EJCBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc2ccccc2c1 ZINC000102959860 219243046 /nfs/dbraw/zinc/24/30/46/219243046.db2.gz YFWRWHAOKHVAFF-ZHZULCJRSA-N -1 3 327.387 4.558 40 10 EJCBHM Cc1ccc(N[C@H](c2cccnc2)c2ccc3cccnc3c2[O-])cc1 ZINC000095912896 564066337 /nfs/dbraw/zinc/06/63/37/564066337.db2.gz PFMAUOZQGRZCSA-HXUWFJFHSA-N -1 3 341.414 4.845 40 10 EJCBHM CC(=O)N[C@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccccc21 ZINC000000319181 564086077 /nfs/dbraw/zinc/08/60/77/564086077.db2.gz LLPARWQLANGUEP-JOCHJYFZSA-N -1 3 333.431 4.894 40 10 EJCBHM COc1ccc(N2C(=O)C(C)(C)[C@H]2c2c([O-])ccc3ccccc32)cc1 ZINC000003628963 210068629 /nfs/dbraw/zinc/06/86/29/210068629.db2.gz YOIHFZKBVYBKSD-HXUWFJFHSA-N -1 3 347.414 4.668 40 10 EJCBHM [O-]c1ccc2ncccc2c1[C@@H](Nc1ccccn1)c1cccs1 ZINC000019849940 212076526 /nfs/dbraw/zinc/07/65/26/212076526.db2.gz BOQHOBOEGVSDKJ-IBGZPJMESA-N -1 3 333.416 4.598 40 10 EJCBHM [O-]c1ccc2ccccc2c1C[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000001681095 563402745 /nfs/dbraw/zinc/40/27/45/563402745.db2.gz PPIUVDVYBJTRBO-UHFFFAOYSA-N -1 3 329.399 4.694 40 10 EJCBHM CC(=O)c1ccc([O-])c(C[NH+](C2CCCCC2)C2CCCCC2)c1[O-] ZINC000031670202 563912933 /nfs/dbraw/zinc/91/29/33/563912933.db2.gz NGJJEZVCTSGDRK-UHFFFAOYSA-N -1 3 345.483 4.768 40 10 in-vitro EJCBHM [O-]c1c([C@@H](Nc2cccc(F)c2)c2ccccn2)ccc2cccnc21 ZINC000000079237 563994315 /nfs/dbraw/zinc/99/43/15/563994315.db2.gz ORILGLXBHSBSKA-HXUWFJFHSA-N -1 3 345.377 4.676 40 10 EJCBHM CC(=Nc1ccc(Cl)cc1C)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000112112743 564018175 /nfs/dbraw/zinc/01/81/75/564018175.db2.gz ZBIZLBKLVHUIGZ-AQTBWJFISA-N -1 3 339.826 4.757 40 10 EJCBHM Cc1ccc(N[C@@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1 ZINC000027644625 564044280 /nfs/dbraw/zinc/04/42/80/564044280.db2.gz DOECATHDPAOLQY-FQEVSTJZSA-N -1 3 341.414 4.845 40 10 EJCBHM [O-]c1c([C@H](Nc2cccc(F)c2)c2ccccn2)ccc2cccnc21 ZINC000000079248 205399095 /nfs/dbraw/zinc/39/90/95/205399095.db2.gz ORILGLXBHSBSKA-FQEVSTJZSA-N -1 3 345.377 4.676 40 10 EJCBHM Cc1ccc(NCc2cc(Br)ccc2[O-])cc1Cl ZINC000076275370 563921544 /nfs/dbraw/zinc/92/15/44/563921544.db2.gz WJPBRHOPIZMHJS-UHFFFAOYSA-N -1 3 326.621 4.729 40 10 EJCBHM CCOc1ccc([C@H](NC(=O)CC)c2c([O-])ccc3ccccc32)cc1 ZINC000000286335 563996758 /nfs/dbraw/zinc/99/67/58/563996758.db2.gz NUGHKZGJNPGVMG-QFIPXVFZSA-N -1 3 349.430 4.560 40 10 EJCBHM CC(=Nc1ccc(C)c(C)c1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112111761 564018179 /nfs/dbraw/zinc/01/81/79/564018179.db2.gz JJAPPGLIUUBUES-RGEXLXHISA-N -1 3 337.398 4.551 40 10 EJCBHM CC(=Nc1cccc(Cl)c1C)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000112112757 564018181 /nfs/dbraw/zinc/01/81/81/564018181.db2.gz UODQLHMFMMKPMH-AQTBWJFISA-N -1 3 339.826 4.757 40 10 EJCBHM Cc1c(Cl)cccc1NCc1cc(Br)ccc1[O-] ZINC000235730768 564119721 /nfs/dbraw/zinc/11/97/21/564119721.db2.gz KIBCRDCBLMJPGB-UHFFFAOYSA-N -1 3 326.621 4.729 40 10 EJCBHM CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000055107116 214273552 /nfs/dbraw/zinc/27/35/52/214273552.db2.gz SGTXRDJMVLMCBA-UYRXBGFRSA-N -1 3 342.398 4.660 40 10 EJCBHM Cc1ccc2ccc([C@@H](Nc3ccccc3)c3ccncc3)c([O-])c2n1 ZINC000008617651 563974554 /nfs/dbraw/zinc/97/45/54/563974554.db2.gz JATGGCBZDKNYEM-FQEVSTJZSA-N -1 3 341.414 4.845 40 10 EJCBHM