smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c3nccc4c5cc(O[C@@H](C)C(=O)NCCC[NH+](C)C)ccc5n(c43)c(=O)c2c1OC ZINC000008792116 553147530 /nfs/dbraw/zinc/14/75/30/553147530.db2.gz QLOSPFYSMSYLQA-INIZCTEOSA-N 1 0 502.571 3.444 40 5 biogenic KGBBRO COc1ccc2c3nccc4c5cc(O[C@H](C)C(=O)NCCC[NH+](C)C)ccc5n(c43)c(=O)c2c1OC ZINC000008792117 553147499 /nfs/dbraw/zinc/14/74/99/553147499.db2.gz QLOSPFYSMSYLQA-MRXNPFEDSA-N 1 0 502.571 3.444 40 5 biogenic KGBBRO COc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000010450117 553337114 /nfs/dbraw/zinc/33/71/14/553337114.db2.gz GXCBMTXEOUONAP-UHFFFAOYSA-N 1 0 525.027 3.363 40 5 KGBBRO COc1ccc(N(CC(=O)NCCC[NH+]2CCC(C)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000010540647 553337612 /nfs/dbraw/zinc/33/76/12/553337612.db2.gz LQCWHTYWIIHORU-UHFFFAOYSA-N 1 0 518.636 3.345 40 5 KGBBRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000013612300 553477824 /nfs/dbraw/zinc/47/78/24/553477824.db2.gz LOACQCQSQWQFPY-UHFFFAOYSA-N 1 0 504.609 3.099 40 5 KGBBRO COc1ccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000013672408 553482272 /nfs/dbraw/zinc/48/22/72/553482272.db2.gz CJXNIMVLKSWRHU-UHFFFAOYSA-N 1 0 518.636 3.489 40 5 KGBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCC(N)=O ZINC000016688330 553572879 /nfs/dbraw/zinc/57/28/79/553572879.db2.gz BAXWPSIPRBXBBF-UHFFFAOYSA-N 1 0 501.765 3.475 40 5 KGBBRO Cc1ccccc1OC[C@@H](O)C[N@H+](C[C@H](O)c1ccc([N+](=O)[O-])cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000040156591 554282508 /nfs/dbraw/zinc/28/25/08/554282508.db2.gz OTNRKAVNOJELSV-CCDWMCETSA-N 1 0 511.531 3.320 40 5 KGBBRO CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2([NH2+][C@H]3Cc3c[nH]c4ccccc34)C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000101502999 554789205 /nfs/dbraw/zinc/78/92/05/554789205.db2.gz ILDAYPHPBURGQG-VWDBNSKXSA-N 1 0 564.558 3.202 40 5 KGBBRO CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)[NH2+][C@@]4(C(=O)Nc5ccc([N+](=O)[O-])cc54)[C@@H]3C2=O)cc1 ZINC000101503002 554789234 /nfs/dbraw/zinc/78/92/34/554789234.db2.gz ILDAYPHPBURGQG-NHICWYPXSA-N 1 0 564.558 3.202 40 5 KGBBRO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc21 ZINC000102896199 555136043 /nfs/dbraw/zinc/13/60/43/555136043.db2.gz WQMCHSNDTJUYGO-HTBDAHHQSA-N 1 0 537.532 3.252 40 5 KGBBRO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000102896201 555135979 /nfs/dbraw/zinc/13/59/79/555135979.db2.gz WQMCHSNDTJUYGO-XOSJJEKJSA-N 1 0 537.532 3.252 40 5 KGBBRO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O ZINC000102896203 555135935 /nfs/dbraw/zinc/13/59/35/555135935.db2.gz WQMCHSNDTJUYGO-WCHJTNLRSA-N 1 0 537.532 3.252 40 5 KGBBRO O=C1Nc2ccccc2[C@@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000103510188 555421919 /nfs/dbraw/zinc/42/19/19/555421919.db2.gz LGASVEHONPBZMB-DELVEFKNSA-N 1 0 507.506 3.244 40 5 KGBBRO O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000103510190 555421971 /nfs/dbraw/zinc/42/19/71/555421971.db2.gz LGASVEHONPBZMB-TVQWTUMOSA-N 1 0 507.506 3.244 40 5 KGBBRO COc1ccc2c3c1O[C@@H]1CC(N4CCCC4)=C(c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])[C@]4(O)[C@H](C2)[N@H+](C)CC[C@@]314 ZINC000103835498 571362287 /nfs/dbraw/zinc/36/22/87/571362287.db2.gz XCKVKNCHGCJVGC-ICLSSZMYSA-N 1 0 579.566 3.321 40 5 KGBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000105222697 571392218 /nfs/dbraw/zinc/39/22/18/571392218.db2.gz FRFVDGGGCUYSOV-UHFFFAOYSA-N 1 0 540.646 3.250 40 5 KGBBRO C[C@H](CCC(=O)NCCC[N+](C)(C)CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118913347 571443623 /nfs/dbraw/zinc/44/36/23/571443623.db2.gz KHBSHAUNKHZCQA-BCTGSCMUSA-O 1 0 551.833 3.329 40 5 KGBBRO O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1CC[NH2+]CCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000150420246 571487218 /nfs/dbraw/zinc/48/72/18/571487218.db2.gz VQRICJMDVBINRZ-UHFFFAOYSA-N 1 0 643.481 3.108 40 5 KGBBRO Cc1ccccc1OC[C@@H](O)C[NH+](C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000195529440 571563480 /nfs/dbraw/zinc/56/34/80/571563480.db2.gz OTNRKAVNOJELSV-ISJGIBHGSA-N 1 0 511.531 3.320 40 5 KGBBRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224511804 571563785 /nfs/dbraw/zinc/56/37/85/571563785.db2.gz LCIKLLZAEFQKCS-NRFANRHFSA-N 1 0 504.609 3.060 40 5 KGBBRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224511852 571563767 /nfs/dbraw/zinc/56/37/67/571563767.db2.gz LCIKLLZAEFQKCS-OAQYLSRUSA-N 1 0 504.609 3.060 40 5 KGBBRO COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)S(C)(=O)=O ZINC000224513049 571563995 /nfs/dbraw/zinc/56/39/95/571563995.db2.gz OYPQQSFGVVCWSX-UHFFFAOYSA-N 1 0 504.609 3.062 40 5 KGBBRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224531453 571567739 /nfs/dbraw/zinc/56/77/39/571567739.db2.gz QSMBEEBVCJRRKW-QFIPXVFZSA-N 1 0 518.636 3.450 40 5 KGBBRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224531491 571567694 /nfs/dbraw/zinc/56/76/94/571567694.db2.gz QSMBEEBVCJRRKW-JOCHJYFZSA-N 1 0 518.636 3.450 40 5 KGBBRO COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000224532691 571568079 /nfs/dbraw/zinc/56/80/79/571568079.db2.gz CGNZPWPYWFEGEZ-UHFFFAOYSA-N 1 0 518.636 3.452 40 5 KGBBRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224632780 571590995 /nfs/dbraw/zinc/59/09/95/571590995.db2.gz ZDISLENGYNEOQU-NRFANRHFSA-N 1 0 504.609 3.060 40 5 KGBBRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCC2)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224632826 571591027 /nfs/dbraw/zinc/59/10/27/571591027.db2.gz ZDISLENGYNEOQU-OAQYLSRUSA-N 1 0 504.609 3.060 40 5 KGBBRO COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1cccc(C[NH+]2CCCC2)c1)S(C)(=O)=O ZINC000224633852 571591250 /nfs/dbraw/zinc/59/12/50/571591250.db2.gz NELQWYIGCANPBX-UHFFFAOYSA-N 1 0 504.609 3.062 40 5 KGBBRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224692436 571605544 /nfs/dbraw/zinc/60/55/44/571605544.db2.gz YJMSKAGIAILMFA-QFIPXVFZSA-N 1 0 518.636 3.450 40 5 KGBBRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224692482 571605667 /nfs/dbraw/zinc/60/56/67/571605667.db2.gz YJMSKAGIAILMFA-JOCHJYFZSA-N 1 0 518.636 3.450 40 5 KGBBRO COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1cccc(C[NH+]2CCCCC2)c1)S(C)(=O)=O ZINC000224693602 571605746 /nfs/dbraw/zinc/60/57/46/571605746.db2.gz HVXFAASSEYBKSU-UHFFFAOYSA-N 1 0 518.636 3.452 40 5 KGBBRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224796987 571618018 /nfs/dbraw/zinc/61/80/18/571618018.db2.gz WAXVZVXJZHAYSC-NRFANRHFSA-N 1 0 504.609 3.060 40 5 KGBBRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224797029 571618020 /nfs/dbraw/zinc/61/80/20/571618020.db2.gz WAXVZVXJZHAYSC-OAQYLSRUSA-N 1 0 504.609 3.060 40 5 KGBBRO COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCCC1)S(C)(=O)=O ZINC000224798130 571618181 /nfs/dbraw/zinc/61/81/81/571618181.db2.gz KSKUDVGJNPKBOT-UHFFFAOYSA-N 1 0 504.609 3.062 40 5 KGBBRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224846426 571622737 /nfs/dbraw/zinc/62/27/37/571622737.db2.gz OIHKWMSTUPNYKG-QFIPXVFZSA-N 1 0 518.636 3.450 40 5 KGBBRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224846471 571622744 /nfs/dbraw/zinc/62/27/44/571622744.db2.gz OIHKWMSTUPNYKG-JOCHJYFZSA-N 1 0 518.636 3.450 40 5 KGBBRO COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccccc1C[NH+]1CCCCC1)S(C)(=O)=O ZINC000224847531 571622775 /nfs/dbraw/zinc/62/27/75/571622775.db2.gz WTDWZIDXCMJCPO-UHFFFAOYSA-N 1 0 518.636 3.452 40 5 KGBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000409005505 1059046994 /nfs/dbraw/zinc/04/69/94/1059046994.db2.gz DUNJYLIQYVBCHZ-QKSFETHESA-N 1 0 582.082 3.112 40 5 KGBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000409005508 1059813609 /nfs/dbraw/zinc/81/36/09/1059813609.db2.gz DUNJYLIQYVBCHZ-ZDQFFALBSA-N 1 0 582.082 3.112 40 5 KGBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409033145 1059832053 /nfs/dbraw/zinc/83/20/53/1059832053.db2.gz DWZJHZROTQLUDE-MXLMUYMQSA-N 1 0 678.764 3.466 40 5 KGBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409033146 1059051590 /nfs/dbraw/zinc/05/15/90/1059051590.db2.gz DWZJHZROTQLUDE-QYIOYSLNSA-N 1 0 678.764 3.466 40 5 KGBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409034971 1059052552 /nfs/dbraw/zinc/05/25/52/1059052552.db2.gz OUGDINDXOHSPDD-HDFSHUSISA-N 1 0 635.743 3.254 40 5 KGBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409034978 1059829572 /nfs/dbraw/zinc/82/95/72/1059829572.db2.gz OUGDINDXOHSPDD-LAUBZIAYSA-N 1 0 635.743 3.254 40 5 KGBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CC[NH+](C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409036471 1059828080 /nfs/dbraw/zinc/82/80/80/1059828080.db2.gz WGEAWQWLNILIJV-HDFSHUSISA-N 1 0 635.743 3.254 40 5 KGBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CC[NH+](C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409036475 1059053128 /nfs/dbraw/zinc/05/31/28/1059053128.db2.gz WGEAWQWLNILIJV-LAUBZIAYSA-N 1 0 635.743 3.254 40 5 KGBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409090134 1059868808 /nfs/dbraw/zinc/86/88/08/1059868808.db2.gz LIZBXUIRRRNIAQ-GTWFGUSFSA-N 1 0 656.559 3.229 40 5 KGBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000409090135 1059868940 /nfs/dbraw/zinc/86/89/40/1059868940.db2.gz LIZBXUIRRRNIAQ-SJJVXOANSA-N 1 0 656.559 3.229 40 5 KGBBRO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409102222 1059869512 /nfs/dbraw/zinc/86/95/12/1059869512.db2.gz VJEPXZAMGRJKHT-HPFVHPJRSA-N 1 0 609.152 3.417 40 5 KGBBRO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409102223 1059869573 /nfs/dbraw/zinc/86/95/73/1059869573.db2.gz VJEPXZAMGRJKHT-WHNPURCTSA-N 1 0 609.152 3.417 40 5 KGBBRO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c(=O)cccc43)[C@@H]12 ZINC001547208967 1060045469 /nfs/dbraw/zinc/04/54/69/1060045469.db2.gz ZMJITLWEYXUXSG-OJDKLDDISA-N 1 0 531.657 3.302 40 5 KGBBRO