smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1 ZINC000013529330 562972096 /nfs/dbraw/zinc/97/20/96/562972096.db2.gz DKKOAQAPFLBSMV-RUZDIDTESA-N 1 2 474.601 4.073 1 10 JICFLO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5[nH+]c34)cc2)n1 ZINC000005729288 562934632 /nfs/dbraw/zinc/93/46/32/562934632.db2.gz DJISHDONRUFUKX-UHFFFAOYSA-N 1 2 498.568 4.430 1 10 JICFLO COc1cccc(N2CC[NH+](CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@H]3c3ccccc3)CC2)c1 ZINC000026168556 563023182 /nfs/dbraw/zinc/02/31/82/563023182.db2.gz BKIQUFALMKIATI-LITSAYRRSA-N 1 2 485.628 4.337 1 10 JICFLO Cc1c(C(=O)N[C@H](C)C[NH+]2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1 ZINC000045337239 563190396 /nfs/dbraw/zinc/19/03/96/563190396.db2.gz VGTVHFWBAOOPBO-JOCHJYFZSA-N 1 2 480.616 4.183 1 10 JICFLO Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5[nH+]c34)cc2)no1 ZINC000005729290 562934614 /nfs/dbraw/zinc/93/46/14/562934614.db2.gz KNTUWVYQXDZHBV-UHFFFAOYSA-N 1 2 473.514 4.320 1 10 JICFLO CN(C)c1ccc(-c2nc3ncc(Br)c(N4CC[NH+](Cc5ccncc5)CC4)c3[nH]2)cc1 ZINC000049110877 563202249 /nfs/dbraw/zinc/20/22/49/563202249.db2.gz MISIVIAMAATYRA-UHFFFAOYSA-N 1 2 492.425 4.171 1 10 JICFLO CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)C[NH+]1CCN(c3cccc(OC)c3)CC1)CC2 ZINC000026166438 563023030 /nfs/dbraw/zinc/02/30/30/563023030.db2.gz SBVAROSPBVXCNI-HOYKHHGWSA-N 1 2 451.611 4.148 1 10 JICFLO CCCc1cc(C)c2c(c1O)[C@H](NC(=O)C[NH+]1CCN(c3cccc(OC)c3)CC1)C(C)(C)C2 ZINC000026166683 563023038 /nfs/dbraw/zinc/02/30/38/563023038.db2.gz SLVSZZHXJOLNNY-MHZLTWQESA-N 1 2 465.638 4.224 1 10 JICFLO O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CC[NH+](Cc2ccc3cccnc3c2O)CC1 ZINC000053293694 563205523 /nfs/dbraw/zinc/20/55/23/563205523.db2.gz ASPGJTMDXOFUMN-UHFFFAOYSA-N 1 2 459.571 4.114 1 10 JICFLO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1 ZINC000013529334 562972067 /nfs/dbraw/zinc/97/20/67/562972067.db2.gz DKKOAQAPFLBSMV-VWLOTQADSA-N 1 2 474.601 4.073 1 10 JICFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)C[NH+]1CCN(c2cccc(Br)c2)CC1 ZINC000026159972 563022800 /nfs/dbraw/zinc/02/28/00/563022800.db2.gz RDYYPHLYFFQNMZ-DEOSSOPVSA-N 1 2 486.454 4.333 1 10 JICFLO CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)C[NH+]1CCN(c3cccc(OC)c3)CC1)CC2 ZINC000026166447 563023051 /nfs/dbraw/zinc/02/30/51/563023051.db2.gz SBVAROSPBVXCNI-KOSHJBKYSA-N 1 2 451.611 4.148 1 10 JICFLO COc1cc(CNc2nc3ccccc3n2Cc2ccccc2)cc(C[NH+]2CCOCC2)c1O ZINC000031861212 563108658 /nfs/dbraw/zinc/10/86/58/563108658.db2.gz OYNMCGBPANWDLQ-UHFFFAOYSA-N 1 2 458.562 4.243 1 10 JICFLO Cc1c(C(=O)N[C@@H](C)C[NH+]2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1 ZINC000045337237 563190453 /nfs/dbraw/zinc/19/04/53/563190453.db2.gz VGTVHFWBAOOPBO-QFIPXVFZSA-N 1 2 480.616 4.183 1 10 JICFLO COc1cccc(N2CC[NH+](CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@H]3Cc3ccccc3)CC2)c1 ZINC000026147704 563022368 /nfs/dbraw/zinc/02/23/68/563022368.db2.gz KDHXRFRAUIFYGO-AYWVHJORSA-N 1 2 499.655 4.412 1 10 JICFLO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2[nH+]c2ccc(N)cc21 ZINC000026941255 563037759 /nfs/dbraw/zinc/03/77/59/563037759.db2.gz FUFAPCUBGRCWDS-UHFFFAOYSA-N 1 2 453.480 4.002 1 10 JICFLO Brc1cccc(Nc2ncnc3ccc(NN=NCC[NH+]4CCOCC4)cc32)c1 ZINC000013527520 562971765 /nfs/dbraw/zinc/97/17/65/562971765.db2.gz CGULORJBJPSDAN-UHFFFAOYSA-N 1 2 456.348 4.247 1 10 JICFLO CC[C@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)C[NH+]1CCN(c3cccc(OC)c3)CC1)CC2 ZINC000026166452 563023064 /nfs/dbraw/zinc/02/30/64/563023064.db2.gz SBVAROSPBVXCNI-UUOWRZLLSA-N 1 2 451.611 4.148 1 10 JICFLO CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH+]3CCCC3)c2)c(Cl)c1Cl ZINC000029348102 563101452 /nfs/dbraw/zinc/10/14/52/563101452.db2.gz UOHAMBFYNFWJON-UHFFFAOYSA-N 1 2 452.334 4.468 1 10 JICFLO COc1cccc(N2CC[NH+](CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@@H]3Cc3ccccc3)CC2)c1 ZINC000026147688 563022342 /nfs/dbraw/zinc/02/23/42/563022342.db2.gz KDHXRFRAUIFYGO-QABMSTFYSA-N 1 2 499.655 4.412 1 10 JICFLO CCOC(=O)c1c(C[S@@](=O)c2ccccc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000034817509 563116613 /nfs/dbraw/zinc/11/66/13/563116613.db2.gz CTIGWEMWZSPYAS-PMERELPUSA-N 1 2 493.423 4.193 1 10 JICFLO CC(C)C[NH+]1CCN(c2c3nc(-c4ccc(N(C)C)cc4)[nH]c3ncc2Br)CC1 ZINC000049047569 563199591 /nfs/dbraw/zinc/19/95/91/563199591.db2.gz KPJFDHNWODSGIS-UHFFFAOYSA-N 1 2 457.420 4.231 1 10 JICFLO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(Br)c4ccccc4c3OC)CC2)cc1 ZINC000028767906 563078879 /nfs/dbraw/zinc/07/88/79/563078879.db2.gz NSSRPQDUVUJSBX-UHFFFAOYSA-N 1 2 498.421 4.172 1 10 JICFLO CCOC(=O)c1c(C[S@](=O)c2ccccc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000034817511 563116584 /nfs/dbraw/zinc/11/65/84/563116584.db2.gz CTIGWEMWZSPYAS-SSEXGKCCSA-N 1 2 493.423 4.193 1 10 JICFLO CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)C[NH+]1CCN(c3cccc(OC)c3)CC1)CC2 ZINC000026166443 563023047 /nfs/dbraw/zinc/02/30/47/563023047.db2.gz SBVAROSPBVXCNI-MHECFPHRSA-N 1 2 451.611 4.148 1 10 JICFLO COc1cccc(N2CC[NH+](CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@@H]3c3ccccc3)CC2)c1 ZINC000026168546 563023189 /nfs/dbraw/zinc/02/31/89/563023189.db2.gz BKIQUFALMKIATI-GGXMVOPNSA-N 1 2 485.628 4.337 1 10 JICFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)C[NH+]1CCN(c2cccc(Br)c2)CC1 ZINC000026159979 563022783 /nfs/dbraw/zinc/02/27/83/563022783.db2.gz RDYYPHLYFFQNMZ-XMMPIXPASA-N 1 2 486.454 4.333 1 10 JICFLO COc1cccc(N2CC[NH+](CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@H]3Cc3ccccc3)CC2)c1 ZINC000026147712 563022329 /nfs/dbraw/zinc/02/23/29/563022329.db2.gz KDHXRFRAUIFYGO-HLADLETHSA-N 1 2 499.655 4.412 1 10 JICFLO CCCc1cc(C)c2c(c1O)[C@@H](NC(=O)C[NH+]1CCN(c3cccc(OC)c3)CC1)C(C)(C)C2 ZINC000026166689 563023057 /nfs/dbraw/zinc/02/30/57/563023057.db2.gz SLVSZZHXJOLNNY-HHHXNRCGSA-N 1 2 465.638 4.224 1 10 JICFLO COc1cccc(N2CC[NH+](CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@H]3c3ccccc3)CC2)c1 ZINC000026168561 563023206 /nfs/dbraw/zinc/02/32/06/563023206.db2.gz BKIQUFALMKIATI-WNJJXGMVSA-N 1 2 485.628 4.337 1 10 JICFLO COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(NC(C)=O)cc3[nH+]c12 ZINC000026842187 563036845 /nfs/dbraw/zinc/03/68/45/563036845.db2.gz DDHPVQQOFRTEIO-UHFFFAOYSA-N 1 2 450.520 4.470 1 10 JICFLO O=c1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1Cc1cc(-n2cc[nH+]c2)ccc1O ZINC000028603971 563071437 /nfs/dbraw/zinc/07/14/37/563071437.db2.gz GRDBOUMEDXLDAR-UHFFFAOYSA-N 1 2 470.329 4.481 1 10 JICFLO Nc1scc(C[NH+]2CCN(c3ccc4c(c3)OCO4)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000040861942 563150229 /nfs/dbraw/zinc/15/02/29/563150229.db2.gz VETJLOKKGTWBFO-UHFFFAOYSA-N 1 2 455.967 4.266 1 10 JICFLO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(N)=O)ccc(Cl)c12 ZINC000026935914 563037410 /nfs/dbraw/zinc/03/74/10/563037410.db2.gz NPEMQTFCLPLGGM-UHFFFAOYSA-N 1 2 470.938 4.264 1 10 JICFLO CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc21 ZINC000027724975 563050492 /nfs/dbraw/zinc/05/04/92/563050492.db2.gz LCPLWVIFJOJRCA-UHFFFAOYSA-N 1 2 451.508 4.477 1 10 JICFLO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2c(C(N)=O)cccc12 ZINC000029388703 563101545 /nfs/dbraw/zinc/10/15/45/563101545.db2.gz ZERDOQVKHWHHDH-UHFFFAOYSA-N 1 2 470.938 4.264 1 10 JICFLO COc1cccc(N2CC[NH+](CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@@H]3Cc3ccccc3)CC2)c1 ZINC000026147696 563022392 /nfs/dbraw/zinc/02/23/92/563022392.db2.gz KDHXRFRAUIFYGO-NGQVCNFZSA-N 1 2 499.655 4.412 1 10 JICFLO COc1cccc(N2CC[NH+](CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@@H]3c3ccccc3)CC2)c1 ZINC000026168551 563023222 /nfs/dbraw/zinc/02/32/22/563023222.db2.gz BKIQUFALMKIATI-UHSQPCAPSA-N 1 2 485.628 4.337 1 10 JICFLO CC(=O)Nc1ccc2c(c1)[nH+]c1cc([N+](=O)[O-])ccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026844456 563037046 /nfs/dbraw/zinc/03/70/46/563037046.db2.gz QDIJHATUPLOBJA-UHFFFAOYSA-N 1 2 465.491 4.370 1 10 JICFLO COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccc(C)n2)cc1F ZINC000035873031 563120951 /nfs/dbraw/zinc/12/09/51/563120951.db2.gz ZBWLGBFJQSSFPB-HDICACEKSA-N 1 2 484.597 4.192 1 10 JICFLO