smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1OC ZINC000013008689 132342135 /nfs/dbraw/zinc/34/21/35/132342135.db2.gz CRUHFVLXAZGARI-FQEVSTJZSA-N 0 3 440.544 2.444 50 10 IECAHN COc1cccc(CN2CCc3nnc([C@H](C)NC(=O)c4ccoc4C)n3CC2)c1O ZINC000011995588 556383753 /nfs/dbraw/zinc/38/37/53/556383753.db2.gz QIDPUSGLKFZPLU-AWEZNQCLSA-N 0 3 425.489 2.443 50 10 IECAHN CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000009135474 132227409 /nfs/dbraw/zinc/22/74/09/132227409.db2.gz MMLSXTYUJXWXSN-QFIPXVFZSA-N 0 3 437.544 2.385 50 10 IECAHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@H]1c1ccccc1 ZINC000009290938 132312744 /nfs/dbraw/zinc/31/27/44/132312744.db2.gz HVJQRFXAKCJLPG-RTWAWAEBSA-N 0 3 436.512 2.224 50 10 IECAHN COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000013008520 132341912 /nfs/dbraw/zinc/34/19/12/132341912.db2.gz WNKKNNVNRVHDTN-OAQYLSRUSA-N 0 3 440.544 2.444 50 10 IECAHN CCN(CC)c1ccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 ZINC000015006865 556481908 /nfs/dbraw/zinc/48/19/08/556481908.db2.gz LTAZHSIFGCKMMG-OAQYLSRUSA-N 0 3 448.637 2.429 50 10 IECAHN CC(C)N1CCCc2cc(CN3CCC(n4cc(C(=O)NCCCO)nn4)CC3)ccc21 ZINC000045368300 563133223 /nfs/dbraw/zinc/13/32/23/563133223.db2.gz QJMAXEPDQJSDRX-UHFFFAOYSA-N 0 3 440.592 2.388 50 10 IECAHN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)c(OC)c1 ZINC000008963900 569491047 /nfs/dbraw/zinc/49/10/47/569491047.db2.gz CZOODTWFDGIWDQ-FQEVSTJZSA-N 0 3 426.517 2.054 50 10 IECAHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@@H]1c1ccccc1 ZINC000009290942 535501764 /nfs/dbraw/zinc/50/17/64/535501764.db2.gz HVJQRFXAKCJLPG-LEWJYISDSA-N 0 3 436.512 2.224 50 10 IECAHN COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000013008523 536833781 /nfs/dbraw/zinc/83/37/81/536833781.db2.gz WNKKNNVNRVHDTN-NRFANRHFSA-N 0 3 440.544 2.444 50 10 IECAHN COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000011912997 556375939 /nfs/dbraw/zinc/37/59/39/556375939.db2.gz PKCOZYASWUNTKN-SFHVURJKSA-N 0 3 426.565 2.150 50 10 IECAHN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)c(OC)c1 ZINC000008963899 569491078 /nfs/dbraw/zinc/49/10/78/569491078.db2.gz CZOODTWFDGIWDQ-HXUWFJFHSA-N 0 3 426.517 2.054 50 10 IECAHN COc1cccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c1[O-] ZINC000012184998 525935687 /nfs/dbraw/zinc/93/56/87/525935687.db2.gz PVKLVODKMPDDLB-SFHVURJKSA-N 0 3 428.533 2.386 50 10 IECAHN COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)c1 ZINC000008963842 569491092 /nfs/dbraw/zinc/49/10/92/569491092.db2.gz WCWKOVZVDHFEGT-FQEVSTJZSA-N 0 3 426.517 2.054 50 10 IECAHN CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000009135475 132227461 /nfs/dbraw/zinc/22/74/61/132227461.db2.gz MMLSXTYUJXWXSN-JOCHJYFZSA-N 0 3 437.544 2.385 50 10 IECAHN COc1cccc(C[NH+]2CCC3(CC[C@H](CNC(=O)c4cc(C)nn4C)O3)CC2)c1[O-] ZINC000012185000 525935222 /nfs/dbraw/zinc/93/52/22/525935222.db2.gz PVKLVODKMPDDLB-GOSISDBHSA-N 0 3 428.533 2.386 50 10 IECAHN COc1ccc(N2CCN(c3nnc(C(=O)NCCN(C)C)c4ccccc43)CC2)cc1 ZINC000034838535 555914836 /nfs/dbraw/zinc/91/48/36/555914836.db2.gz WBFAODYTGALFAO-UHFFFAOYSA-N 0 3 434.544 2.256 50 10 IECAHN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)cc1OC ZINC000008963952 569491151 /nfs/dbraw/zinc/49/11/51/569491151.db2.gz NCPCPMQLCUEKRZ-IBGZPJMESA-N 0 3 426.517 2.054 50 10 IECAHN CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000009135472 534755268 /nfs/dbraw/zinc/75/52/68/534755268.db2.gz NLSZXQZEDYBJNM-JOCHJYFZSA-N 0 3 437.544 2.385 50 10 IECAHN COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(N(C)C)cc2)CC3)cc1 ZINC000015003617 556480943 /nfs/dbraw/zinc/48/09/43/556480943.db2.gz XZQZYYIQBYVVDS-UHFFFAOYSA-N 0 3 448.571 2.384 50 10 IECAHN COc1ccc(O)c(CN2CCc3nnc([C@H](C)NC(=O)c4ccoc4C)n3CC2)c1 ZINC000299769580 568756565 /nfs/dbraw/zinc/75/65/65/568756565.db2.gz QOVHRZZPRAIJNR-AWEZNQCLSA-N 0 3 425.489 2.443 50 10 IECAHN CC(C)N1CCCc2cc(CN3CCC(n4cc(C(=O)N(C)CCO)nn4)CC3)ccc21 ZINC000012217492 519678573 /nfs/dbraw/zinc/67/85/73/519678573.db2.gz FGMXDPCSHYLKCF-UHFFFAOYSA-N 0 3 440.592 2.341 50 10 IECAHN CCN(CC)c1ccc(CN2CCc3nnc(CCNC(=O)[C@@H]4CCCO4)n3CC2)cc1 ZINC000020453236 520896578 /nfs/dbraw/zinc/89/65/78/520896578.db2.gz TXGFTGVWOUKYKZ-NRFANRHFSA-N 0 3 440.592 2.020 50 10 IECAHN CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000009135471 534754782 /nfs/dbraw/zinc/75/47/82/534754782.db2.gz NLSZXQZEDYBJNM-QFIPXVFZSA-N 0 3 437.544 2.385 50 10 IECAHN CCOc1cccc(CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)c1O ZINC000014995144 556477293 /nfs/dbraw/zinc/47/72/93/556477293.db2.gz KIQPNLWTNULCOX-UHFFFAOYSA-N 0 3 425.489 2.006 50 10 IECAHN CCOC(=O)c1c(NC(=O)C[C@@H](NCCC[NH+](C)C)C(=O)[O-])sc2c1CCCC2 ZINC000022997113 556839237 /nfs/dbraw/zinc/83/92/37/556839237.db2.gz XLPASWCYGGXMGC-CQSZACIVSA-N 0 3 425.551 2.127 50 10 IECAHN CCN(CC)c1ccc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)cc1 ZINC000020453238 520896415 /nfs/dbraw/zinc/89/64/15/520896415.db2.gz TXGFTGVWOUKYKZ-OAQYLSRUSA-N 0 3 440.592 2.020 50 10 IECAHN CN(C)CNC(=O)c1c(CN(C)C)n(C)c2cc(-c3cccnc3)c([O-])c(C[NH+](C)C)c21 ZINC000085393716 568817098 /nfs/dbraw/zinc/81/70/98/568817098.db2.gz SHQMTYVOKYPSFE-UHFFFAOYSA-N 0 3 438.576 2.318 50 10 IECAHN COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)c1 ZINC000008963841 569491074 /nfs/dbraw/zinc/49/10/74/569491074.db2.gz WCWKOVZVDHFEGT-HXUWFJFHSA-N 0 3 426.517 2.054 50 10 IECAHN CCOc1cccc(CN2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)c1O ZINC000020453234 521344904 /nfs/dbraw/zinc/34/49/04/521344904.db2.gz JOWCUKFEILWGAT-INIZCTEOSA-N 0 3 443.548 2.045 50 10 IECAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)CCCN2C ZINC000013008598 536125197 /nfs/dbraw/zinc/12/51/97/536125197.db2.gz AVUUIZKXBBOTHX-FQEVSTJZSA-N 0 3 438.528 2.198 50 10 IECAHN COc1cccc(CN2CCc3nnc([C@@H](C)NC(=O)c4ccoc4C)n3CC2)c1O ZINC000011995587 556383787 /nfs/dbraw/zinc/38/37/87/556383787.db2.gz QIDPUSGLKFZPLU-CQSZACIVSA-N 0 3 425.489 2.443 50 10 IECAHN COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OC)c(C)c2)CN1C1Cc2ccccc2C1 ZINC000020782090 523912909 /nfs/dbraw/zinc/91/29/09/523912909.db2.gz OQUZXBPENAQUST-VWNXMTODSA-N 0 3 437.584 2.466 50 10 IECAHN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1OC ZINC000013008687 536741525 /nfs/dbraw/zinc/74/15/25/536741525.db2.gz CRUHFVLXAZGARI-HXUWFJFHSA-N 0 3 440.544 2.444 50 10 IECAHN COc1ccc(O)c(CN2CCc3nnc([C@@H](C)NC(=O)c4ccoc4C)n3CC2)c1 ZINC000299769582 568756665 /nfs/dbraw/zinc/75/66/65/568756665.db2.gz QOVHRZZPRAIJNR-CQSZACIVSA-N 0 3 425.489 2.443 50 10 IECAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)CCCN2C ZINC000013008601 132341897 /nfs/dbraw/zinc/34/18/97/132341897.db2.gz AVUUIZKXBBOTHX-HXUWFJFHSA-N 0 3 438.528 2.198 50 10 IECAHN CN(C)c1ccc(/C=C/CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)cc1 ZINC000012152447 522127358 /nfs/dbraw/zinc/12/73/58/522127358.db2.gz HIXSFNWXPDMNRW-HWKANZROSA-N 0 3 434.544 2.481 50 10 IECAHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@H]1c1ccccc1 ZINC000009290939 535502659 /nfs/dbraw/zinc/50/26/59/535502659.db2.gz HVJQRFXAKCJLPG-SFTDATJTSA-N 0 3 436.512 2.224 50 10 IECAHN COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(N(C)C)cc2)CC3)o1 ZINC000014881550 556453736 /nfs/dbraw/zinc/45/37/36/556453736.db2.gz PSHWXEDMFMQWSB-UHFFFAOYSA-N 0 3 438.532 2.072 50 10 IECAHN CN(C)c1ccc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc1 ZINC000020783427 522184965 /nfs/dbraw/zinc/18/49/65/522184965.db2.gz QVJBOXWGXOTBCI-UHFFFAOYSA-N 0 3 436.535 2.400 50 10 IECAHN COCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000011912998 556375928 /nfs/dbraw/zinc/37/59/28/556375928.db2.gz PKCOZYASWUNTKN-GOSISDBHSA-N 0 3 426.565 2.150 50 10 IECAHN CCN(CC)c1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 ZINC000015006863 556481895 /nfs/dbraw/zinc/48/18/95/556481895.db2.gz LTAZHSIFGCKMMG-NRFANRHFSA-N 0 3 448.637 2.429 50 10 IECAHN COc1cccc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)c1O ZINC000019300750 556735153 /nfs/dbraw/zinc/73/51/53/556735153.db2.gz GTEYAWLPQDRRQJ-UHFFFAOYSA-N 0 3 439.491 2.049 50 10 IECAHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(OC)cc3)CC2)N[C@@H]1c1ccccc1 ZINC000009290940 132312887 /nfs/dbraw/zinc/31/28/87/132312887.db2.gz HVJQRFXAKCJLPG-NHCUHLMSSA-N 0 3 436.512 2.224 50 10 IECAHN CCOc1cccc(CN2CCc3nnc([C@@H](C)NC(=O)C4CCOCC4)n3CC2)c1O ZINC000020453232 521345890 /nfs/dbraw/zinc/34/58/90/521345890.db2.gz JOWCUKFEILWGAT-MRXNPFEDSA-N 0 3 443.548 2.045 50 10 IECAHN CCOC(=O)c1c(NC(=O)C[C@H](NCCC[NH+](C)C)C(=O)[O-])sc2c1CCCC2 ZINC000022997116 556839206 /nfs/dbraw/zinc/83/92/06/556839206.db2.gz XLPASWCYGGXMGC-AWEZNQCLSA-N 0 3 425.551 2.127 50 10 IECAHN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1OC ZINC000008963951 569491207 /nfs/dbraw/zinc/49/12/07/569491207.db2.gz NCPCPMQLCUEKRZ-LJQANCHMSA-N 0 3 426.517 2.054 50 10 IECAHN