smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC=CC(=O)NNc1ccc(-c2nn[n-]n2)cc1 ZINC000825028293 607350150 /nfs/dbraw/zinc/35/01/50/607350150.db2.gz GNFDWHNVMBBYBS-NSCUHMNNSA-N -1 3 244.258 0.886 20 50 BCGDHM C[C@@H]1C[C@@H](NC(=O)NNC(=O)[O-])CN1C1CC1 ZINC000825794970 604008079 /nfs/dbraw/zinc/00/80/79/604008079.db2.gz SGQFAGQSTSPYDS-RNFRBKRXSA-N -1 3 242.279 0.093 20 50 BCGDHM O=C([O-])NNC(=O)[C@H]1CCCN1C1CCCC1 ZINC000834251611 605751975 /nfs/dbraw/zinc/75/19/75/605751975.db2.gz ZTBPIAKVSVGNDP-SECBINFHSA-N -1 3 241.291 0.692 20 50 BCGDHM CC(=O)NN=Cc1ccccc1-c1nnn[n-]1 ZINC000823994963 607881670 /nfs/dbraw/zinc/88/16/70/607881670.db2.gz UVLKTWKCDMVASW-UHFFFAOYSA-N -1 3 230.231 0.337 20 50 BCGDHM CC(=O)NN=Cc1ccccc1-c1nn[n-]n1 ZINC000823994963 607881671 /nfs/dbraw/zinc/88/16/71/607881671.db2.gz UVLKTWKCDMVASW-UHFFFAOYSA-N -1 3 230.231 0.337 20 50 BCGDHM CN(N=Cc1ccccc1-c1nn[n-]n1)C(N)=O ZINC000826004373 608474990 /nfs/dbraw/zinc/47/49/90/608474990.db2.gz UVDOIKVANMMUNP-UHFFFAOYSA-N -1 3 245.246 0.211 20 50 BCGDHM CN(N=Cc1ccccc1-c1nnn[n-]1)C(N)=O ZINC000826004373 608474988 /nfs/dbraw/zinc/47/49/88/608474988.db2.gz UVDOIKVANMMUNP-UHFFFAOYSA-N -1 3 245.246 0.211 20 50 BCGDHM CC(=O)NNc1ccc(-c2nn[n-]n2)cc1 ZINC000823993897 607354631 /nfs/dbraw/zinc/35/46/31/607354631.db2.gz BNKSVTNJAAIXKD-UHFFFAOYSA-N -1 3 218.220 0.330 20 50 BCGDHM CCC(=O)NN=Cc1ccccc1-c1nn[n-]n1 ZINC000825034542 607881803 /nfs/dbraw/zinc/88/18/03/607881803.db2.gz LBORCZSHGATRLM-UHFFFAOYSA-N -1 3 244.258 0.727 20 50 BCGDHM CCC(=O)NN=Cc1ccccc1-c1nnn[n-]1 ZINC000825034542 607881802 /nfs/dbraw/zinc/88/18/02/607881802.db2.gz LBORCZSHGATRLM-UHFFFAOYSA-N -1 3 244.258 0.727 20 50 BCGDHM O=C(NNc1ccc(-c2nn[n-]n2)cc1)C1CC1 ZINC000826446250 607344486 /nfs/dbraw/zinc/34/44/86/607344486.db2.gz FIILJQADYDNCPJ-UHFFFAOYSA-N -1 3 244.258 0.720 20 50 BCGDHM C[C@@H]1C[C@H](NC(=O)NNC(=O)[O-])CN1C1CC1 ZINC000825794972 604007820 /nfs/dbraw/zinc/00/78/20/604007820.db2.gz SGQFAGQSTSPYDS-RQJHMYQMSA-N -1 3 242.279 0.093 20 50 BCGDHM CCC(=O)NNc1cccc(-c2nnn[n-]2)c1 ZINC000825034915 607715446 /nfs/dbraw/zinc/71/54/46/607715446.db2.gz UAWXUNHNLZLBTG-UHFFFAOYSA-N -1 3 232.247 0.720 20 50 BCGDHM CCC(=O)NNc1cccc(-c2nn[n-]n2)c1 ZINC000825034915 607715447 /nfs/dbraw/zinc/71/54/47/607715447.db2.gz UAWXUNHNLZLBTG-UHFFFAOYSA-N -1 3 232.247 0.720 20 50 BCGDHM CC=CC(=O)NNc1cccc(-c2nnn[n-]2)c1 ZINC000825028976 607727682 /nfs/dbraw/zinc/72/76/82/607727682.db2.gz LHTXMALBTHFQSL-DUXPYHPUSA-N -1 3 244.258 0.886 20 50 BCGDHM CC=CC(=O)NNc1cccc(-c2nn[n-]n2)c1 ZINC000825028976 607727684 /nfs/dbraw/zinc/72/76/84/607727684.db2.gz LHTXMALBTHFQSL-DUXPYHPUSA-N -1 3 244.258 0.886 20 50 BCGDHM CC(=O)NNc1cccc(-c2nnn[n-]2)c1 ZINC000823994647 607732706 /nfs/dbraw/zinc/73/27/06/607732706.db2.gz LWWATRRQZXATAI-UHFFFAOYSA-N -1 3 218.220 0.330 20 50 BCGDHM CC(=O)NNc1cccc(-c2nn[n-]n2)c1 ZINC000823994647 607732708 /nfs/dbraw/zinc/73/27/08/607732708.db2.gz LWWATRRQZXATAI-UHFFFAOYSA-N -1 3 218.220 0.330 20 50 BCGDHM CC(C)C(=O)NNc1ccc(-c2nn[n-]n2)cc1 ZINC000824184024 607346460 /nfs/dbraw/zinc/34/64/60/607346460.db2.gz BTYGMWJUZZVFJX-UHFFFAOYSA-N -1 3 246.274 0.966 20 50 BCGDHM C[C@H]1C[C@H](NC(=O)NNC(=O)[O-])CN1C1CC1 ZINC000825794967 604007391 /nfs/dbraw/zinc/00/73/91/604007391.db2.gz SGQFAGQSTSPYDS-BQBZGAKWSA-N -1 3 242.279 0.093 20 50 BCGDHM CC=CC(=O)NNc1cccc(-c2nnn[n-]2)c1 ZINC000825028977 607727459 /nfs/dbraw/zinc/72/74/59/607727459.db2.gz LHTXMALBTHFQSL-RQOWECAXSA-N -1 3 244.258 0.886 20 50 BCGDHM CC=CC(=O)NNc1cccc(-c2nn[n-]n2)c1 ZINC000825028977 607727461 /nfs/dbraw/zinc/72/74/61/607727461.db2.gz LHTXMALBTHFQSL-RQOWECAXSA-N -1 3 244.258 0.886 20 50 BCGDHM O=C([O-])NNC(=O)[C@@H]1CCCN1C1CCCC1 ZINC000834251612 605751563 /nfs/dbraw/zinc/75/15/63/605751563.db2.gz ZTBPIAKVSVGNDP-VIFPVBQESA-N -1 3 241.291 0.692 20 50 BCGDHM C[NH+](C)Cc1ccsc1C(=O)[N-]NC(=O)[O-] ZINC000828046557 603528509 /nfs/dbraw/zinc/52/85/09/603528509.db2.gz OPZUDQURUPFXOP-UHFFFAOYSA-N -1 3 243.288 0.722 20 50 BCGDHM CC(C)C(=O)NNc1cccc(-c2nnn[n-]2)c1 ZINC000824185401 607721817 /nfs/dbraw/zinc/72/18/17/607721817.db2.gz YRVKYQUEPWGPPA-UHFFFAOYSA-N -1 3 246.274 0.966 20 50 BCGDHM CC(C)C(=O)NNc1cccc(-c2nn[n-]n2)c1 ZINC000824185401 607721819 /nfs/dbraw/zinc/72/18/19/607721819.db2.gz YRVKYQUEPWGPPA-UHFFFAOYSA-N -1 3 246.274 0.966 20 50 BCGDHM CN(N=Cc1cccc(-c2nnn[n-]2)c1)C(N)=O ZINC000826004366 608475256 /nfs/dbraw/zinc/47/52/56/608475256.db2.gz UNTGMZNXNPVFOR-UHFFFAOYSA-N -1 3 245.246 0.211 20 50 BCGDHM CN(N=Cc1cccc(-c2nn[n-]n2)c1)C(N)=O ZINC000826004366 608475257 /nfs/dbraw/zinc/47/52/57/608475257.db2.gz UNTGMZNXNPVFOR-UHFFFAOYSA-N -1 3 245.246 0.211 20 50 BCGDHM C[C@H]1C[C@@H](NC(=O)NNC(=O)[O-])CN1C1CC1 ZINC000825794969 604008260 /nfs/dbraw/zinc/00/82/60/604008260.db2.gz SGQFAGQSTSPYDS-NKWVEPMBSA-N -1 3 242.279 0.093 20 50 BCGDHM CNC(=O)NN=Cc1ccccc1-c1nnn[n-]1 ZINC000826068022 607886871 /nfs/dbraw/zinc/88/68/71/607886871.db2.gz ORLWZMJXSCBLES-UHFFFAOYSA-N -1 3 245.246 0.130 20 50 BCGDHM CNC(=O)NN=Cc1ccccc1-c1nn[n-]n1 ZINC000826068022 607886872 /nfs/dbraw/zinc/88/68/72/607886872.db2.gz ORLWZMJXSCBLES-UHFFFAOYSA-N -1 3 245.246 0.130 20 50 BCGDHM O=C(NNc1cccc(-c2nnn[n-]2)c1)C1CC1 ZINC000826448043 607720219 /nfs/dbraw/zinc/72/02/19/607720219.db2.gz FTDMDFAZBOMPRF-UHFFFAOYSA-N -1 3 244.258 0.720 20 50 BCGDHM O=C(NNc1cccc(-c2nn[n-]n2)c1)C1CC1 ZINC000826448043 607720221 /nfs/dbraw/zinc/72/02/21/607720221.db2.gz FTDMDFAZBOMPRF-UHFFFAOYSA-N -1 3 244.258 0.720 20 50 BCGDHM CCC(=O)NNc1ccc(-c2nn[n-]n2)cc1 ZINC000825034196 607341706 /nfs/dbraw/zinc/34/17/06/607341706.db2.gz GJQLPXFLWGILFB-UHFFFAOYSA-N -1 3 232.247 0.720 20 50 BCGDHM CN(C)c1ccncc1C=NNC(=O)[O-] ZINC000833870417 606009267 /nfs/dbraw/zinc/00/92/67/606009267.db2.gz AXDQCBVPSXEOOX-UHFFFAOYSA-N -1 3 208.221 0.749 20 50 BCGDHM CN(N=Cc1ccc(-c2nnn[n-]2)cc1)C(N)=O ZINC000826004248 608473674 /nfs/dbraw/zinc/47/36/74/608473674.db2.gz PNCIAUUIARWRPT-UHFFFAOYSA-N -1 3 245.246 0.211 20 50 BCGDHM CN(N=Cc1ccc(-c2nn[n-]n2)cc1)C(N)=O ZINC000826004248 608473676 /nfs/dbraw/zinc/47/36/76/608473676.db2.gz PNCIAUUIARWRPT-UHFFFAOYSA-N -1 3 245.246 0.211 20 50 BCGDHM CC=CC(=O)NNc1ccc(-c2nn[n-]n2)cc1 ZINC000825028290 607350261 /nfs/dbraw/zinc/35/02/61/607350261.db2.gz GNFDWHNVMBBYBS-IHWYPQMZSA-N -1 3 244.258 0.886 20 50 BCGDHM