smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C ZINC000216862738 568468655 /nfs/dbraw/zinc/46/86/55/568468655.db2.gz RDHPCMCEEJKHIW-UHFFFAOYSA-N 1 2 415.559 3.054 40 70 HGIBLO CC(C)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000216884928 568469124 /nfs/dbraw/zinc/46/91/24/568469124.db2.gz AYPZUZNJZFFTSF-UHFFFAOYSA-N 1 2 415.559 3.140 40 70 HGIBLO Cc1cccc(-c2noc(CN(C)C(=O)c3ccc(C[NH+]4CCOCC4)cc3)n2)c1 ZINC000218077123 568474979 /nfs/dbraw/zinc/47/49/79/568474979.db2.gz LUPGELAVWQDPIV-UHFFFAOYSA-N 1 2 406.486 3.149 40 70 HGIBLO CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1 ZINC000216875682 568469003 /nfs/dbraw/zinc/46/90/03/568469003.db2.gz KSMHZHZAXQEBMU-UHFFFAOYSA-N 1 2 421.950 3.091 40 70 HGIBLO CCc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[N@@H+]4[C@H](C(=O)c4ccc(C)cc4)[C@H]3C2=O)cc1 ZINC000217591757 568473003 /nfs/dbraw/zinc/47/30/03/568473003.db2.gz ONUBWOOSJJPPIG-CZYKHXBRSA-N 1 2 402.494 3.393 40 70 HGIBLO CCc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[N@H+]4[C@H](C(=O)c4ccc(C)cc4)[C@H]3C2=O)cc1 ZINC000217591757 568473004 /nfs/dbraw/zinc/47/30/04/568473004.db2.gz ONUBWOOSJJPPIG-CZYKHXBRSA-N 1 2 402.494 3.393 40 70 HGIBLO Cc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216855744 568468289 /nfs/dbraw/zinc/46/82/89/568468289.db2.gz PFIWWULKGSANHE-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C ZINC000216862047 568468582 /nfs/dbraw/zinc/46/85/82/568468582.db2.gz HJLPZUSQVOGTNM-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000217591866 568473062 /nfs/dbraw/zinc/47/30/62/568473062.db2.gz UPVXRZXAZJOAQF-YDZRNGNQSA-N 1 2 412.848 3.314 40 70 HGIBLO O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000217591866 568473064 /nfs/dbraw/zinc/47/30/64/568473064.db2.gz UPVXRZXAZJOAQF-YDZRNGNQSA-N 1 2 412.848 3.314 40 70 HGIBLO Cc1cc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c(C)c1 ZINC000216856479 568468339 /nfs/dbraw/zinc/46/83/39/568468339.db2.gz RUFHEKVFLNAGMC-UHFFFAOYSA-N 1 2 415.559 3.109 40 70 HGIBLO CC(C)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000216881723 568468945 /nfs/dbraw/zinc/46/89/45/568468945.db2.gz IDWXCLURTDLSGP-UHFFFAOYSA-N 1 2 415.559 3.140 40 70 HGIBLO CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000216875025 568468994 /nfs/dbraw/zinc/46/89/94/568468994.db2.gz WJHCQNNORKRRHN-UHFFFAOYSA-N 1 2 421.950 3.091 40 70 HGIBLO Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1Cl ZINC000216862100 568468644 /nfs/dbraw/zinc/46/86/44/568468644.db2.gz MWHNMUXSSZOPTG-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO O=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000217590618 568473073 /nfs/dbraw/zinc/47/30/73/568473073.db2.gz TVDYMEYMPBZKCE-YRXWBPOGSA-N 1 2 412.848 3.314 40 70 HGIBLO O=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000217590618 568473074 /nfs/dbraw/zinc/47/30/74/568473074.db2.gz TVDYMEYMPBZKCE-YRXWBPOGSA-N 1 2 412.848 3.314 40 70 HGIBLO Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c(C)c1 ZINC000216869145 568468826 /nfs/dbraw/zinc/46/88/26/568468826.db2.gz QJTRLYSPNOZGQI-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO Cc1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000216869180 568468841 /nfs/dbraw/zinc/46/88/41/568468841.db2.gz UPVIXRLUIDREER-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000217590526 568472911 /nfs/dbraw/zinc/47/29/11/568472911.db2.gz TVDYMEYMPBZKCE-AKHDSKFASA-N 1 2 412.848 3.314 40 70 HGIBLO O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000217590526 568472912 /nfs/dbraw/zinc/47/29/12/568472912.db2.gz TVDYMEYMPBZKCE-AKHDSKFASA-N 1 2 412.848 3.314 40 70 HGIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(C(C)C)cc1 ZINC000216860845 568468461 /nfs/dbraw/zinc/46/84/61/568468461.db2.gz KNKNULCNKUFXOV-UHFFFAOYSA-N 1 2 415.559 3.307 40 70 HGIBLO Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000216869249 568468863 /nfs/dbraw/zinc/46/88/63/568468863.db2.gz KWORRPAADKFXEG-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000216869657 568468747 /nfs/dbraw/zinc/46/87/47/568468747.db2.gz YVGIXZTWZVIYCQ-UHFFFAOYSA-N 1 2 421.950 3.091 40 70 HGIBLO Cc1ccc(C(=O)Nc2ccccc2C(C)C)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216856584 568468505 /nfs/dbraw/zinc/46/85/05/568468505.db2.gz ANNHSKKOIZAPFO-UHFFFAOYSA-N 1 2 415.559 3.307 40 70 HGIBLO Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1C ZINC000216869627 568468818 /nfs/dbraw/zinc/46/88/18/568468818.db2.gz HNFSPKYPYWGNDF-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccccc1C(C)C ZINC000216862658 568468597 /nfs/dbraw/zinc/46/85/97/568468597.db2.gz ZWAVKJBUARMHLK-UHFFFAOYSA-N 1 2 415.559 3.307 40 70 HGIBLO Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)c(C)c1 ZINC000216862583 568468707 /nfs/dbraw/zinc/46/87/07/568468707.db2.gz RJPYCPDEWYTKGU-UHFFFAOYSA-N 1 2 415.559 3.109 40 70 HGIBLO Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000216874782 568468844 /nfs/dbraw/zinc/46/88/44/568468844.db2.gz HBBGFZIRNPUJJX-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO O=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000217657088 568473424 /nfs/dbraw/zinc/47/34/24/568473424.db2.gz BEYFEKWVVRAIPI-YRXWBPOGSA-N 1 2 412.848 3.314 40 70 HGIBLO O=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000217657088 568473426 /nfs/dbraw/zinc/47/34/26/568473426.db2.gz BEYFEKWVVRAIPI-YRXWBPOGSA-N 1 2 412.848 3.314 40 70 HGIBLO CCN(Cc1nc(-c2cccs2)no1)C(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000218077645 568475009 /nfs/dbraw/zinc/47/50/09/568475009.db2.gz LXELTKDUHCVZPX-UHFFFAOYSA-N 1 2 412.515 3.293 40 70 HGIBLO Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1Cl ZINC000216855779 568468237 /nfs/dbraw/zinc/46/82/37/568468237.db2.gz LGLXLJSDEMEFHJ-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000218076885 568475044 /nfs/dbraw/zinc/47/50/44/568475044.db2.gz OXMHBKWAKPXVEI-UHFFFAOYSA-N 1 2 412.877 3.152 40 70 HGIBLO Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216854219 568468322 /nfs/dbraw/zinc/46/83/22/568468322.db2.gz QWEOUDHRMOVLOC-UHFFFAOYSA-N 1 2 415.559 3.307 40 70 HGIBLO Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1C ZINC000216875620 568468989 /nfs/dbraw/zinc/46/89/89/568468989.db2.gz RMVJHKDOEVXXKE-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1C ZINC000216869281 568468837 /nfs/dbraw/zinc/46/88/37/568468837.db2.gz WGCPKFBPKUTRLR-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO COc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[N@@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000217474531 568472169 /nfs/dbraw/zinc/47/21/69/568472169.db2.gz USJLSKUJLJCMPX-ZRNYENFQSA-N 1 2 424.884 3.184 40 70 HGIBLO COc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[N@H+]4[C@H](C(=O)c4ccc(Cl)cc4)[C@H]3C2=O)cc1 ZINC000217474531 568472171 /nfs/dbraw/zinc/47/21/71/568472171.db2.gz USJLSKUJLJCMPX-ZRNYENFQSA-N 1 2 424.884 3.184 40 70 HGIBLO Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)cc1C ZINC000216874964 568469016 /nfs/dbraw/zinc/46/90/16/568469016.db2.gz QJORZDZZRWRDID-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1cccc(Cl)c1C ZINC000216862075 568468629 /nfs/dbraw/zinc/46/86/29/568468629.db2.gz WIXWHAJWOOUKEF-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000216874840 568469031 /nfs/dbraw/zinc/46/90/31/568469031.db2.gz ICVIZCXNNFUZBJ-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO Cc1ccc(Cl)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216855714 568468332 /nfs/dbraw/zinc/46/83/32/568468332.db2.gz LCTFXVYLFBHYMD-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO C[NH+]1CCC(CCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1 ZINC000216950148 568469763 /nfs/dbraw/zinc/46/97/63/568469763.db2.gz LYFHYXHSSXNJID-UHFFFAOYSA-N 1 2 407.561 3.011 40 70 HGIBLO Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c1 ZINC000216874904 568468956 /nfs/dbraw/zinc/46/89/56/568468956.db2.gz MUWPHYDYALPJDJ-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000217656998 568473395 /nfs/dbraw/zinc/47/33/95/568473395.db2.gz BEYFEKWVVRAIPI-AKHDSKFASA-N 1 2 412.848 3.314 40 70 HGIBLO O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000217656998 568473396 /nfs/dbraw/zinc/47/33/96/568473396.db2.gz BEYFEKWVVRAIPI-AKHDSKFASA-N 1 2 412.848 3.314 40 70 HGIBLO Cc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216855680 568468351 /nfs/dbraw/zinc/46/83/51/568468351.db2.gz WADQYTZIUVHPIW-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO Cc1cccc(C)c1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216869216 568468763 /nfs/dbraw/zinc/46/87/63/568468763.db2.gz ZEVYCGGKTOFFNZ-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO CCc1cccc(C)c1NC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216856661 568468459 /nfs/dbraw/zinc/46/84/59/568468459.db2.gz TXPYTILCRQVMID-UHFFFAOYSA-N 1 2 415.559 3.054 40 70 HGIBLO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000217571338 568472899 /nfs/dbraw/zinc/47/28/99/568472899.db2.gz DGCKMEPKTUBWJY-XCLNPWKQSA-N 1 2 424.884 3.184 40 70 HGIBLO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000217571338 568472900 /nfs/dbraw/zinc/47/29/00/568472900.db2.gz DGCKMEPKTUBWJY-XCLNPWKQSA-N 1 2 424.884 3.184 40 70 HGIBLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1ccc(Cl)cc1C ZINC000216862022 568468584 /nfs/dbraw/zinc/46/85/84/568468584.db2.gz KOOCSTJMASCYPV-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)c(C)c1 ZINC000216874716 568468830 /nfs/dbraw/zinc/46/88/30/568468830.db2.gz BEKZACWJFXNAAY-UHFFFAOYSA-N 1 2 421.950 3.145 40 70 HGIBLO CCc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216869313 568468802 /nfs/dbraw/zinc/46/88/02/568468802.db2.gz VEXFTCUWNCJXGF-UHFFFAOYSA-N 1 2 421.950 3.091 40 70 HGIBLO