smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[N@H+]1[C@@H]2CCN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164843278 720627713 /nfs/dbraw/zinc/62/77/13/720627713.db2.gz XKOQPTJSRREFSX-IVAOSVALSA-N 1 3 465.602 3.000 20 30 JFEDHO CC(C)[N@@H+]1[C@@H]2CCN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164843278 720627719 /nfs/dbraw/zinc/62/77/19/720627719.db2.gz XKOQPTJSRREFSX-IVAOSVALSA-N 1 3 465.602 3.000 20 30 JFEDHO CC(C)[N@H+]1[C@@H]2CCN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164843283 720628769 /nfs/dbraw/zinc/62/87/69/720628769.db2.gz XKOQPTJSRREFSX-PLACYPQZSA-N 1 3 465.602 3.000 20 30 JFEDHO CC(C)[N@@H+]1[C@@H]2CCN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164843283 720628774 /nfs/dbraw/zinc/62/87/74/720628774.db2.gz XKOQPTJSRREFSX-PLACYPQZSA-N 1 3 465.602 3.000 20 30 JFEDHO CCN1C[C@@H](C)N(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)C[C@H]1C ZINC001295982338 1064034773 /nfs/dbraw/zinc/03/47/73/1064034773.db2.gz DQMMOOSVACWCLS-WOJBJXKFSA-N 1 3 451.619 2.846 20 30 JFEDHO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)CC[C@@H]21 ZINC001164843276 720626968 /nfs/dbraw/zinc/62/69/68/720626968.db2.gz XKOQPTJSRREFSX-ANULTFPQSA-N 1 3 465.602 3.000 20 30 JFEDHO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)CC[C@@H]21 ZINC001164843276 720626972 /nfs/dbraw/zinc/62/69/72/720626972.db2.gz XKOQPTJSRREFSX-ANULTFPQSA-N 1 3 465.602 3.000 20 30 JFEDHO CCOC(=O)C1CC[NH+](C2CCN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)CC2)CC1 ZINC001164618895 719033875 /nfs/dbraw/zinc/03/38/75/719033875.db2.gz ZVUXIWDQBRODLO-LJQANCHMSA-N 1 3 457.575 2.669 20 30 JFEDHO CCOC(=O)C1CC[NH+](C2CCN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)CC2)CC1 ZINC001164618891 719033885 /nfs/dbraw/zinc/03/38/85/719033885.db2.gz ZVUXIWDQBRODLO-IBGZPJMESA-N 1 3 457.575 2.669 20 30 JFEDHO CCc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1CCC[N@@H+]1CCCO[C@@H](C)C1 ZINC001293068654 1065721881 /nfs/dbraw/zinc/72/18/81/1065721881.db2.gz KPQIMVLFMSQNRV-QFIPXVFZSA-N 1 3 465.646 2.925 20 30 JFEDHO CCc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1CCC[N@H+]1CCCO[C@@H](C)C1 ZINC001293068654 1065721886 /nfs/dbraw/zinc/72/18/86/1065721886.db2.gz KPQIMVLFMSQNRV-QFIPXVFZSA-N 1 3 465.646 2.925 20 30 JFEDHO CCCC[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H](N2CCN(CC)CC2)C1 ZINC001294216897 1061725801 /nfs/dbraw/zinc/72/58/01/1061725801.db2.gz KKMUNWZYUGRVBX-XMMPIXPASA-N 1 3 464.662 2.765 20 30 JFEDHO CCCC[N@@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H](N2CCN(CC)CC2)C1 ZINC001294216897 1061725826 /nfs/dbraw/zinc/72/58/26/1061725826.db2.gz KKMUNWZYUGRVBX-XMMPIXPASA-N 1 3 464.662 2.765 20 30 JFEDHO CCCC[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H](N2CCN(CC)CC2)C1 ZINC001294216896 1061725334 /nfs/dbraw/zinc/72/53/34/1061725334.db2.gz KKMUNWZYUGRVBX-DEOSSOPVSA-N 1 3 464.662 2.765 20 30 JFEDHO CCCC[N@@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H](N2CCN(CC)CC2)C1 ZINC001294216896 1061725362 /nfs/dbraw/zinc/72/53/62/1061725362.db2.gz KKMUNWZYUGRVBX-DEOSSOPVSA-N 1 3 464.662 2.765 20 30 JFEDHO CCC[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)CCN1CCOC ZINC001294065231 1066535358 /nfs/dbraw/zinc/53/53/58/1066535358.db2.gz AIEKMKOWKQVIBP-XMMPIXPASA-N 1 3 495.672 2.865 20 30 JFEDHO CCC[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)CCN1CCOC ZINC001294065226 1066535394 /nfs/dbraw/zinc/53/53/94/1066535394.db2.gz AIEKMKOWKQVIBP-DEOSSOPVSA-N 1 3 495.672 2.865 20 30 JFEDHO CCN1CCN(c2nnc(-c3cccc(C#N)c3)n2CC2CC[NH+](CCN(C)C)CC2)C[C@@H]1C ZINC001296150959 1064262435 /nfs/dbraw/zinc/26/24/35/1064262435.db2.gz RPIGXRMOPWJGGJ-NRFANRHFSA-N 1 3 464.662 2.621 20 30 JFEDHO CCN1CCN([C@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3C[C@@H](C)[NH+](CC)CC)C2)CC1 ZINC001296180340 1064311523 /nfs/dbraw/zinc/31/15/23/1064311523.db2.gz MVCQOODSQKTKOF-QPPBQGQZSA-N 1 3 464.662 2.763 20 30 JFEDHO CCC[N@H+](CC)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C2CCOCC2)CC1 ZINC001294505537 1062041724 /nfs/dbraw/zinc/04/17/24/1062041724.db2.gz AOWFUZKRBBBTDG-UHFFFAOYSA-N 1 3 451.619 2.850 20 30 JFEDHO CCC[N@@H+](CC)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C2CCOCC2)CC1 ZINC001294505537 1062041750 /nfs/dbraw/zinc/04/17/50/1062041750.db2.gz AOWFUZKRBBBTDG-UHFFFAOYSA-N 1 3 451.619 2.850 20 30 JFEDHO CCN1CCN([C@H](C)Cn2c(COc3ccc(C#N)cc3)nnc2N2CCC([NH2+]C(C)C)CC2)CC1 ZINC001296134405 1064236224 /nfs/dbraw/zinc/23/62/24/1064236224.db2.gz OQLXYJCPZIDHKX-JOCHJYFZSA-N 1 3 494.688 2.722 20 30 JFEDHO CCN1CCN(c2nnc(-c3cccc(C#N)c3)n2CC2CC[NH+](CCN(C)C)CC2)C[C@H]1C ZINC001296150960 1064262319 /nfs/dbraw/zinc/26/23/19/1064262319.db2.gz RPIGXRMOPWJGGJ-OAQYLSRUSA-N 1 3 464.662 2.621 20 30 JFEDHO CCN1C[C@H](C)N(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)C[C@H]1C ZINC001295982336 1064034678 /nfs/dbraw/zinc/03/46/78/1064034678.db2.gz DQMMOOSVACWCLS-UXHICEINSA-N 1 3 451.619 2.846 20 30 JFEDHO CCN1CCN([C@@H](C)Cn2c(COc3ccc(C#N)cc3)nnc2N2CCC([NH2+]C(C)C)CC2)CC1 ZINC001296134406 1064236145 /nfs/dbraw/zinc/23/61/45/1064236145.db2.gz OQLXYJCPZIDHKX-QFIPXVFZSA-N 1 3 494.688 2.722 20 30 JFEDHO CCc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1CCC[N@@H+]1CCCO[C@H](C)C1 ZINC001293068653 1065721364 /nfs/dbraw/zinc/72/13/64/1065721364.db2.gz KPQIMVLFMSQNRV-JOCHJYFZSA-N 1 3 465.646 2.925 20 30 JFEDHO CCc1nnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1CCC[N@H+]1CCCO[C@H](C)C1 ZINC001293068653 1065721379 /nfs/dbraw/zinc/72/13/79/1065721379.db2.gz KPQIMVLFMSQNRV-JOCHJYFZSA-N 1 3 465.646 2.925 20 30 JFEDHO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)CC[C@@H]21 ZINC001164843280 720628217 /nfs/dbraw/zinc/62/82/17/720628217.db2.gz XKOQPTJSRREFSX-MHTWAQMVSA-N 1 3 465.602 3.000 20 30 JFEDHO CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3nccnc3C(C#N)C(=O)OC(C)(C)C)CC[C@@H]21 ZINC001164843280 720628231 /nfs/dbraw/zinc/62/82/31/720628231.db2.gz XKOQPTJSRREFSX-MHTWAQMVSA-N 1 3 465.602 3.000 20 30 JFEDHO CCN1CCN([C@@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3C[C@@H](C)[NH+](CC)CC)C2)CC1 ZINC001296180341 1064311400 /nfs/dbraw/zinc/31/14/00/1064311400.db2.gz MVCQOODSQKTKOF-ZJSXRUAMSA-N 1 3 464.662 2.763 20 30 JFEDHO CCN1C[C@@H](C)N(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)C[C@@H]1C ZINC001295982337 1064034716 /nfs/dbraw/zinc/03/47/16/1064034716.db2.gz DQMMOOSVACWCLS-VQTJNVASSA-N 1 3 451.619 2.846 20 30 JFEDHO CCN1C[C@H](C)N(c2nnc(-c3cccc(C#N)c3)n2CC2([NH+](C)C)CCOCC2)C[C@@H]1C ZINC001295982335 1064034737 /nfs/dbraw/zinc/03/47/37/1064034737.db2.gz DQMMOOSVACWCLS-PMACEKPBSA-N 1 3 451.619 2.846 20 30 JFEDHO