smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccc(C[N@H+](C)Cc2cc(C)c(C)cc2[O-])cc1 ZINC000022339998 182319316 /nfs/dbraw/zinc/31/93/16/182319316.db2.gz COOODEIKOOGGCE-UHFFFAOYSA-N 0 3 301.455 4.363 50 10 DICAHN CSc1ccc(C[N@@H+](C)Cc2cc(C)c(C)cc2[O-])cc1 ZINC000022339998 182319318 /nfs/dbraw/zinc/31/93/18/182319318.db2.gz COOODEIKOOGGCE-UHFFFAOYSA-N 0 3 301.455 4.363 50 10 DICAHN CSc1ccc(CN(C)Cc2cc(C)c(C)cc2O)cc1 ZINC000022339998 182319320 /nfs/dbraw/zinc/31/93/20/182319320.db2.gz COOODEIKOOGGCE-UHFFFAOYSA-N 0 3 301.455 4.363 50 10 DICAHN CN(C)c1ccc(C[N@H+](C)Cc2c([O-])ccc3ccccc32)cc1 ZINC000007779146 563919145 /nfs/dbraw/zinc/91/91/45/563919145.db2.gz LPDUKSYCCGDWFD-UHFFFAOYSA-N 0 3 320.436 4.243 50 10 DICAHN CN(C)c1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccccc32)cc1 ZINC000007779146 563919147 /nfs/dbraw/zinc/91/91/47/563919147.db2.gz LPDUKSYCCGDWFD-UHFFFAOYSA-N 0 3 320.436 4.243 50 10 DICAHN Cc1cc(O)c(CN2CCN(c3ccccc3)CC2)cc1C(C)C ZINC000003524725 563944150 /nfs/dbraw/zinc/94/41/50/563944150.db2.gz HAAWSMSWYROWKH-UHFFFAOYSA-N 0 3 324.468 4.146 50 10 DICAHN [O-]c1ccc2ccccc2c1C[N@H+](Cc1cccnc1)C1CC1 ZINC000008747599 563950433 /nfs/dbraw/zinc/95/04/33/563950433.db2.gz XLZGHNNAYXMOEB-UHFFFAOYSA-N 0 3 304.393 4.105 50 10 DICAHN [O-]c1ccc2ccccc2c1C[N@@H+](Cc1cccnc1)C1CC1 ZINC000008747599 563950434 /nfs/dbraw/zinc/95/04/34/563950434.db2.gz XLZGHNNAYXMOEB-UHFFFAOYSA-N 0 3 304.393 4.105 50 10 DICAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000006639783 181364049 /nfs/dbraw/zinc/36/40/49/181364049.db2.gz RCPBAZFNODVCKC-ZDUSSCGKSA-N 0 3 309.331 4.320 50 10 DICAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000006639783 181364051 /nfs/dbraw/zinc/36/40/51/181364051.db2.gz RCPBAZFNODVCKC-ZDUSSCGKSA-N 0 3 309.331 4.320 50 10 DICAHN C[C@@H]([NH2+]Cc1cc(-c2ccccc2)ccc1[O-])c1cccnc1 ZINC000069533521 563953451 /nfs/dbraw/zinc/95/34/51/563953451.db2.gz FEALDSXRTBJBPQ-OAHLLOKOSA-N 0 3 304.393 4.305 50 10 DICAHN CN(Cc1ccc(F)cc1F)Cc1c(O)ccc2ccccc21 ZINC000024617120 182385490 /nfs/dbraw/zinc/38/54/90/182385490.db2.gz JURDNSVFSCSTPL-UHFFFAOYSA-N 0 3 313.347 4.456 50 10 DICAHN c1csc(SCCCNCc2cc3ccccc3o2)n1 ZINC000072289949 563436380 /nfs/dbraw/zinc/43/63/80/563436380.db2.gz VPWKZOLZXGJWHF-UHFFFAOYSA-N 0 3 304.440 4.161 50 10 DICAHN [O-]c1ccccc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccccc1 ZINC000036347942 563895392 /nfs/dbraw/zinc/89/53/92/563895392.db2.gz PSLVDRAHPFJZHY-NRFANRHFSA-N 0 3 318.420 4.189 50 10 DICAHN [O-]c1ccccc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccccc1 ZINC000036347942 563895393 /nfs/dbraw/zinc/89/53/93/563895393.db2.gz PSLVDRAHPFJZHY-NRFANRHFSA-N 0 3 318.420 4.189 50 10 DICAHN CC[C@H]([NH2+][C@@H](C)c1cn(C(C)(C)C)nc1C)c1ccccc1[O-] ZINC000158143468 197247288 /nfs/dbraw/zinc/24/72/88/197247288.db2.gz COGMSAJJBPHIMC-GUYCJALGSA-N 0 3 315.461 4.454 50 10 DICAHN CC[C@H]([NH2+]Cc1cccc(-c2cnn(C)c2)c1)c1ccccc1[O-] ZINC000156974173 197153222 /nfs/dbraw/zinc/15/32/22/197153222.db2.gz GUMCDPJIJBUDOA-IBGZPJMESA-N 0 3 321.424 4.034 50 10 DICAHN C[N@H+](Cc1ccc(Cl)cc1)Cc1cc2c(cc1[O-])CCC2 ZINC000008394415 563948414 /nfs/dbraw/zinc/94/84/14/563948414.db2.gz PIEKWIDAWGLVRR-UHFFFAOYSA-N 0 3 301.817 4.166 50 10 DICAHN C[N@@H+](Cc1ccc(Cl)cc1)Cc1cc2c(cc1[O-])CCC2 ZINC000008394415 563948416 /nfs/dbraw/zinc/94/84/16/563948416.db2.gz PIEKWIDAWGLVRR-UHFFFAOYSA-N 0 3 301.817 4.166 50 10 DICAHN CN(Cc1ccc(Cl)cc1)Cc1cc2c(cc1O)CCC2 ZINC000008394415 563948417 /nfs/dbraw/zinc/94/84/17/563948417.db2.gz PIEKWIDAWGLVRR-UHFFFAOYSA-N 0 3 301.817 4.166 50 10 DICAHN [O-]c1ccc(-c2cccnc2)cc1C[NH2+]Cc1ccc(Cl)cc1 ZINC000012243900 563365661 /nfs/dbraw/zinc/36/56/61/563365661.db2.gz OZKYWQSBECCCDH-UHFFFAOYSA-N 0 3 324.811 4.397 50 10 DICAHN COc1cccc(C[N@H+](C)Cc2c([O-])ccc3ccccc32)c1 ZINC000003378542 181013586 /nfs/dbraw/zinc/01/35/86/181013586.db2.gz RSHAOMLRIJFHIU-UHFFFAOYSA-N 0 3 307.393 4.186 50 10 DICAHN COc1cccc(C[N@@H+](C)Cc2c([O-])ccc3ccccc32)c1 ZINC000003378542 181013587 /nfs/dbraw/zinc/01/35/87/181013587.db2.gz RSHAOMLRIJFHIU-UHFFFAOYSA-N 0 3 307.393 4.186 50 10 DICAHN CN(Cc1ccc(Cl)s1)Cc1cc2c(cc1O)CCC2 ZINC000008395198 563948382 /nfs/dbraw/zinc/94/83/82/563948382.db2.gz FDAVRSPXQJPAEB-UHFFFAOYSA-N 0 3 307.846 4.228 50 10 DICAHN COc1ccc([C@@H]2CC[N@H+](Cc3cc(C)c(C)cc3[O-])C2)cc1 ZINC000072061249 563418534 /nfs/dbraw/zinc/41/85/34/563418534.db2.gz FZMGYLLFBSYFPT-QGZVFWFLSA-N 0 3 311.425 4.007 50 10 DICAHN COc1ccc([C@@H]2CC[N@@H+](Cc3cc(C)c(C)cc3[O-])C2)cc1 ZINC000072061249 563418537 /nfs/dbraw/zinc/41/85/37/563418537.db2.gz FZMGYLLFBSYFPT-QGZVFWFLSA-N 0 3 311.425 4.007 50 10 DICAHN CSc1ccc(CN(C)Cc2ccc(N(C)C)cc2)s1 ZINC000225513259 563757469 /nfs/dbraw/zinc/75/74/69/563757469.db2.gz STCVELPNGMOHTM-UHFFFAOYSA-N 0 3 306.500 4.168 50 10 DICAHN [O-]c1ccc2ccccc2c1C[NH2+][C@@H]1CCOc2ccccc21 ZINC000095949718 193456014 /nfs/dbraw/zinc/45/60/14/193456014.db2.gz MOQKTNSIEGIHIR-GOSISDBHSA-N 0 3 305.377 4.159 50 10 DICAHN CC[C@@H]([NH2+]Cc1cccc(-c2cnn(C)c2)c1)c1ccccc1[O-] ZINC000156974333 197153788 /nfs/dbraw/zinc/15/37/88/197153788.db2.gz GUMCDPJIJBUDOA-LJQANCHMSA-N 0 3 321.424 4.034 50 10 DICAHN Cc1cc(O)c(CN2CCC(C(=O)c3ccccc3)CC2)cc1C ZINC000014198046 563397553 /nfs/dbraw/zinc/39/75/53/563397553.db2.gz UNWQFCLRMJCUQJ-UHFFFAOYSA-N 0 3 323.436 4.104 50 10 DICAHN COc1ccc(CC[NH2+][C@H](C)c2c(C)cc(C)cc2[O-])cc1F ZINC000252509819 568413810 /nfs/dbraw/zinc/41/38/10/568413810.db2.gz YWEZVAAKYMZJGE-CQSZACIVSA-N 0 3 317.404 4.050 50 10 DICAHN CC[C@@H]([NH2+][C@H](C)c1cn(C(C)(C)C)nc1C)c1ccccc1[O-] ZINC000158143882 197247720 /nfs/dbraw/zinc/24/77/20/197247720.db2.gz COGMSAJJBPHIMC-CXAGYDPISA-N 0 3 315.461 4.454 50 10 DICAHN [O-]c1ccc2ccccc2c1C[N@H+](Cc1ccncc1)C1CC1 ZINC000007317792 563905055 /nfs/dbraw/zinc/90/50/55/563905055.db2.gz YAWCMPRKRGEXLL-UHFFFAOYSA-N 0 3 304.393 4.105 50 10 DICAHN [O-]c1ccc2ccccc2c1C[N@@H+](Cc1ccncc1)C1CC1 ZINC000007317792 563905057 /nfs/dbraw/zinc/90/50/57/563905057.db2.gz YAWCMPRKRGEXLL-UHFFFAOYSA-N 0 3 304.393 4.105 50 10 DICAHN COc1ccc(C[N@H+](C)Cc2c([O-])ccc3ccccc32)cc1 ZINC000003362691 563943756 /nfs/dbraw/zinc/94/37/56/563943756.db2.gz USRGFBQVNBTJOE-UHFFFAOYSA-N 0 3 307.393 4.186 50 10 DICAHN COc1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccccc32)cc1 ZINC000003362691 563943757 /nfs/dbraw/zinc/94/37/57/563943757.db2.gz USRGFBQVNBTJOE-UHFFFAOYSA-N 0 3 307.393 4.186 50 10 DICAHN [O-]c1cc2c(cc1C[N@H+]1CC=C(c3ccccc3)CC1)CCC2 ZINC000006209111 181319546 /nfs/dbraw/zinc/31/95/46/181319546.db2.gz YNCVUPVFWSWRRZ-UHFFFAOYSA-N 0 3 305.421 4.170 50 10 DICAHN [O-]c1cc2c(cc1C[N@@H+]1CC=C(c3ccccc3)CC1)CCC2 ZINC000006209111 181319549 /nfs/dbraw/zinc/31/95/49/181319549.db2.gz YNCVUPVFWSWRRZ-UHFFFAOYSA-N 0 3 305.421 4.170 50 10 DICAHN COc1ccccc1C[N@H+](C)Cc1c([O-])ccc2ccccc21 ZINC000006787772 181388847 /nfs/dbraw/zinc/38/88/47/181388847.db2.gz XUJSYYIYFLMVSE-UHFFFAOYSA-N 0 3 307.393 4.186 50 10 DICAHN COc1ccccc1C[N@@H+](C)Cc1c([O-])ccc2ccccc21 ZINC000006787772 181388848 /nfs/dbraw/zinc/38/88/48/181388848.db2.gz XUJSYYIYFLMVSE-UHFFFAOYSA-N 0 3 307.393 4.186 50 10 DICAHN CC[C@@H]([NH2+][C@@H](C)c1cn(C(C)(C)C)nc1C)c1ccccc1[O-] ZINC000158143628 197247872 /nfs/dbraw/zinc/24/78/72/197247872.db2.gz COGMSAJJBPHIMC-SUMWQHHRSA-N 0 3 315.461 4.454 50 10 DICAHN COc1cccc(C[N@H+](C)CCCSc2ccccc2)c1[O-] ZINC000055090458 563471075 /nfs/dbraw/zinc/47/10/75/563471075.db2.gz SFTGQHAGKSTZCW-UHFFFAOYSA-N 0 3 317.454 4.015 50 10 DICAHN COc1cccc(C[N@@H+](C)CCCSc2ccccc2)c1[O-] ZINC000055090458 563471078 /nfs/dbraw/zinc/47/10/78/563471078.db2.gz SFTGQHAGKSTZCW-UHFFFAOYSA-N 0 3 317.454 4.015 50 10 DICAHN C[C@H]([NH2+]Cc1cc(-c2ccccc2)ccc1[O-])c1cccnc1 ZINC000069533518 563953453 /nfs/dbraw/zinc/95/34/53/563953453.db2.gz FEALDSXRTBJBPQ-HNNXBMFYSA-N 0 3 304.393 4.305 50 10 DICAHN COc1ccc2ccc([O-])c(C[N@H+](C)Cc3ccccc3)c2c1 ZINC000006208977 181319987 /nfs/dbraw/zinc/31/99/87/181319987.db2.gz LXJSJWPXQPQLNM-UHFFFAOYSA-N 0 3 307.393 4.186 50 10 DICAHN COc1ccc2ccc([O-])c(C[N@@H+](C)Cc3ccccc3)c2c1 ZINC000006208977 181319989 /nfs/dbraw/zinc/31/99/89/181319989.db2.gz LXJSJWPXQPQLNM-UHFFFAOYSA-N 0 3 307.393 4.186 50 10 DICAHN CCc1[nH]c2ccc(CNCc3ccc4c(c3)CCO4)cc2c1C ZINC000014978285 563404718 /nfs/dbraw/zinc/40/47/18/563404718.db2.gz FRDVKRGBJKTKQA-UHFFFAOYSA-N 0 3 320.436 4.263 50 10 DICAHN COc1ccc(CC[NH2+][C@@H](C)c2c(C)cc(C)cc2[O-])cc1F ZINC000252509818 563916530 /nfs/dbraw/zinc/91/65/30/563916530.db2.gz YWEZVAAKYMZJGE-AWEZNQCLSA-N 0 3 317.404 4.050 50 10 DICAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000006639789 181364015 /nfs/dbraw/zinc/36/40/15/181364015.db2.gz RCPBAZFNODVCKC-CYBMUJFWSA-N 0 3 309.331 4.320 50 10 DICAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000006639789 181364017 /nfs/dbraw/zinc/36/40/17/181364017.db2.gz RCPBAZFNODVCKC-CYBMUJFWSA-N 0 3 309.331 4.320 50 10 DICAHN CC[C@H]([NH2+][C@H](C)c1cn(C(C)(C)C)nc1C)c1ccccc1[O-] ZINC000158143751 197247796 /nfs/dbraw/zinc/24/77/96/197247796.db2.gz COGMSAJJBPHIMC-DYVFJYSZSA-N 0 3 315.461 4.454 50 10 DICAHN CN(Cc1cccc(Cl)c1)Cc1cc2c(cc1O)CCC2 ZINC000007981106 563344623 /nfs/dbraw/zinc/34/46/23/563344623.db2.gz FRTFZOPHNWPFTJ-UHFFFAOYSA-N 0 3 301.817 4.166 50 10 DICAHN C[N@H+](Cc1cccc(Cl)c1)Cc1cc2c(cc1[O-])CCC2 ZINC000007981106 563344627 /nfs/dbraw/zinc/34/46/27/563344627.db2.gz FRTFZOPHNWPFTJ-UHFFFAOYSA-N 0 3 301.817 4.166 50 10 DICAHN C[N@@H+](Cc1cccc(Cl)c1)Cc1cc2c(cc1[O-])CCC2 ZINC000007981106 563344629 /nfs/dbraw/zinc/34/46/29/563344629.db2.gz FRTFZOPHNWPFTJ-UHFFFAOYSA-N 0 3 301.817 4.166 50 10 DICAHN COc1ccc([C@H]2CC[N@H+](Cc3cc(C)c(C)cc3[O-])C2)cc1 ZINC000072061248 563418427 /nfs/dbraw/zinc/41/84/27/563418427.db2.gz FZMGYLLFBSYFPT-KRWDZBQOSA-N 0 3 311.425 4.007 50 10 DICAHN COc1ccc([C@H]2CC[N@@H+](Cc3cc(C)c(C)cc3[O-])C2)cc1 ZINC000072061248 563418429 /nfs/dbraw/zinc/41/84/29/563418429.db2.gz FZMGYLLFBSYFPT-KRWDZBQOSA-N 0 3 311.425 4.007 50 10 DICAHN CC(C)(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1 ZINC000000240354 563580665 /nfs/dbraw/zinc/58/06/65/563580665.db2.gz GZMVOOVKFHYGEQ-UHFFFAOYSA-N 0 3 324.468 4.012 50 10 DICAHN [O-]c1ccc2ccccc2c1C[NH2+][C@H]1CCOc2ccccc21 ZINC000095949719 563932091 /nfs/dbraw/zinc/93/20/91/563932091.db2.gz MOQKTNSIEGIHIR-SFHVURJKSA-N 0 3 305.377 4.159 50 10 DICAHN [O-]c1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccccc1 ZINC000036347941 563895420 /nfs/dbraw/zinc/89/54/20/563895420.db2.gz PSLVDRAHPFJZHY-OAQYLSRUSA-N 0 3 318.420 4.189 50 10 DICAHN [O-]c1ccccc1C[N@H+]1CCCn2cccc2[C@H]1c1ccccc1 ZINC000036347941 563895422 /nfs/dbraw/zinc/89/54/22/563895422.db2.gz PSLVDRAHPFJZHY-OAQYLSRUSA-N 0 3 318.420 4.189 50 10 DICAHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCCCC1 ZINC000006985492 563900957 /nfs/dbraw/zinc/90/09/57/563900957.db2.gz DDDYMYDWOVVAGW-UHFFFAOYSA-N 0 3 320.230 4.294 50 10 DICAHN C[N@H+](Cc1ccc(Cl)nc1)Cc1c([O-])ccc2ccccc21 ZINC000029886161 563436426 /nfs/dbraw/zinc/43/64/26/563436426.db2.gz QPUJBNDUQOPRQA-UHFFFAOYSA-N 0 3 312.800 4.226 50 10 DICAHN C[N@@H+](Cc1ccc(Cl)nc1)Cc1c([O-])ccc2ccccc21 ZINC000029886161 563436429 /nfs/dbraw/zinc/43/64/29/563436429.db2.gz QPUJBNDUQOPRQA-UHFFFAOYSA-N 0 3 312.800 4.226 50 10 DICAHN CSc1ccc(C[N@H+](C)Cc2cc3c(cc2[O-])CCC3)cc1 ZINC000033034005 563469184 /nfs/dbraw/zinc/46/91/84/563469184.db2.gz JGRZPPQACLRFGN-UHFFFAOYSA-N 0 3 313.466 4.235 50 10 DICAHN CSc1ccc(C[N@@H+](C)Cc2cc3c(cc2[O-])CCC3)cc1 ZINC000033034005 563469187 /nfs/dbraw/zinc/46/91/87/563469187.db2.gz JGRZPPQACLRFGN-UHFFFAOYSA-N 0 3 313.466 4.235 50 10 DICAHN CSc1ccc(CN(C)Cc2cc3c(cc2O)CCC3)cc1 ZINC000033034005 563469190 /nfs/dbraw/zinc/46/91/90/563469190.db2.gz JGRZPPQACLRFGN-UHFFFAOYSA-N 0 3 313.466 4.235 50 10 DICAHN