smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)CN2CCC[N@@H+](CC3CCCCC3)CC2)cc1[N+](=O)[O-] ZINC000059424638 205178419 /nfs/dbraw/zinc/17/84/19/205178419.db2.gz CIWCFUBTHLBZAS-UHFFFAOYSA-N 1 1 388.512 3.430 40 5 GGBBMO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000224540775 206022262 /nfs/dbraw/zinc/02/22/62/206022262.db2.gz FFEYVTAVPXPKNA-UHFFFAOYSA-N 1 1 389.839 3.010 40 5 GGBBMO [NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000225244220 206042661 /nfs/dbraw/zinc/04/26/61/206042661.db2.gz MKJHEJRLEKLNSS-UHFFFAOYSA-N 1 1 395.250 3.465 40 5 GGBBMO C[NH+]1CCN(c2ccc(C(=O)Nc3ccc(F)c(F)c3F)cc2[N+](=O)[O-])CC1 ZINC000015002158 136201824 /nfs/dbraw/zinc/20/18/24/136201824.db2.gz GPJLZCIWKAUKPJ-UHFFFAOYSA-N 1 1 394.353 3.016 40 5 GGBBMO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000029882126 570482078 /nfs/dbraw/zinc/48/20/78/570482078.db2.gz JJQNKXGCSDNORA-UHFFFAOYSA-N 1 1 389.839 3.010 40 5 GGBBMO CN1CCC([N@H+](C)C[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CC1 ZINC000058158894 1407791282 /nfs/dbraw/zinc/79/12/82/1407791282.db2.gz YVDGYOLJMBOWGS-NRFANRHFSA-N 1 1 396.491 3.092 40 5 GGBBMO CN1CCC([N@@H+](C)C[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CC1 ZINC000058158894 1407791293 /nfs/dbraw/zinc/79/12/93/1407791293.db2.gz YVDGYOLJMBOWGS-NRFANRHFSA-N 1 1 396.491 3.092 40 5 GGBBMO C[N@H+]1CCCN(Cc2ccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000058168710 1407792432 /nfs/dbraw/zinc/79/24/32/1407792432.db2.gz BJIRZJIBJGKDTL-UHFFFAOYSA-N 1 1 397.479 3.054 40 5 GGBBMO CN1CCC[N@H+](Cc2ccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000058168710 1407792440 /nfs/dbraw/zinc/79/24/40/1407792440.db2.gz BJIRZJIBJGKDTL-UHFFFAOYSA-N 1 1 397.479 3.054 40 5 GGBBMO CN1CCC[N@@H+](Cc2ccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000058168710 1407792450 /nfs/dbraw/zinc/79/24/50/1407792450.db2.gz BJIRZJIBJGKDTL-UHFFFAOYSA-N 1 1 397.479 3.054 40 5 GGBBMO CCOc1ccc([C@@H]([NH3+])c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1OCC ZINC000095534515 1410315589 /nfs/dbraw/zinc/31/55/89/1410315589.db2.gz OKEYGUSDRJIOGP-QGZVFWFLSA-N 1 1 383.408 3.225 40 5 GGBBMO CCOc1ccc([C@H]([NH3+])c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1OCC ZINC000095534520 1410315656 /nfs/dbraw/zinc/31/56/56/1410315656.db2.gz NGGOKVWOZANZBI-KRWDZBQOSA-N 1 1 383.408 3.225 40 5 GGBBMO O=[N+]([O-])c1ccc(-c2ncn(C[NH+]3CCC(OCc4ccccc4)CC3)n2)cc1 ZINC000040091154 207338314 /nfs/dbraw/zinc/33/83/14/207338314.db2.gz KOBCSKITQWIDEQ-UHFFFAOYSA-N 1 1 393.447 3.492 40 5 GGBBMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000007985475 208694875 /nfs/dbraw/zinc/69/48/75/208694875.db2.gz ZBGRUKWPWMSXIT-UHFFFAOYSA-N 1 1 388.855 3.005 40 5 GGBBMO COc1ccc(C(=O)N2CCC[C@H]([N@H+]3CCc4ccccc4C3)C2)cc1[N+](=O)[O-] ZINC000408603989 533299508 /nfs/dbraw/zinc/29/95/08/533299508.db2.gz CLXJEKLHKYWTLQ-IBGZPJMESA-N 1 1 395.459 3.266 40 5 GGBBMO C[NH+]1CCN(c2cc(NC(=O)c3ccccc3F)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229228 136167643 /nfs/dbraw/zinc/16/76/43/136167643.db2.gz DQRPSGMJSMZTBT-UHFFFAOYSA-N 1 1 392.818 3.391 40 5 GGBBMO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3CCCc3ccccc3)n2)c1 ZINC000015674847 560095855 /nfs/dbraw/zinc/09/58/55/560095855.db2.gz OLJXBKLONXAGDA-MOPGFXCFSA-N 1 1 394.431 3.385 40 5 biogenic,in-vitro GGBBMO Cc1ccccc1C(=O)NC1CC[NH+](Cn2ncc3ccc([N+](=O)[O-])cc32)CC1 ZINC000048272429 570225572 /nfs/dbraw/zinc/22/55/72/570225572.db2.gz WDCDHWUKGTWWAS-UHFFFAOYSA-N 1 1 393.447 3.105 40 5 GGBBMO Cc1ccc(NC(=O)C[N@@H+](C)[C@@H](C)c2ccc(-n3cncn3)cc2)c([N+](=O)[O-])c1 ZINC000012865170 570269016 /nfs/dbraw/zinc/26/90/16/570269016.db2.gz XQCCSQNNEIACFT-HNNXBMFYSA-N 1 1 394.435 3.115 40 5 GGBBMO Cc1ccc(NC(=O)C[N@H+](C)[C@@H](C)c2ccc(-n3cncn3)cc2)c([N+](=O)[O-])c1 ZINC000012865170 570269018 /nfs/dbraw/zinc/26/90/18/570269018.db2.gz XQCCSQNNEIACFT-HNNXBMFYSA-N 1 1 394.435 3.115 40 5 GGBBMO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000047218774 570949319 /nfs/dbraw/zinc/94/93/19/570949319.db2.gz UIHXNTJQNLDZSG-UHFFFAOYSA-N 1 1 389.839 3.010 40 5 GGBBMO CCOc1ccc([C@H]([NH3+])c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1OCC ZINC000095534514 1410315329 /nfs/dbraw/zinc/31/53/29/1410315329.db2.gz OKEYGUSDRJIOGP-KRWDZBQOSA-N 1 1 383.408 3.225 40 5 GGBBMO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[N@@H+](CC2CCCCC2)CC1 ZINC000048308706 570232242 /nfs/dbraw/zinc/23/22/42/570232242.db2.gz GWDQWRPBBNNQRN-UHFFFAOYSA-N 1 1 395.525 3.180 40 5 GGBBMO Cc1ccc(NC(=O)C[N@@H+](C)[C@H](C)c2ccc(-n3cncn3)cc2)c([N+](=O)[O-])c1 ZINC000012865158 570269041 /nfs/dbraw/zinc/26/90/41/570269041.db2.gz XQCCSQNNEIACFT-OAHLLOKOSA-N 1 1 394.435 3.115 40 5 GGBBMO Cc1ccc(NC(=O)C[N@H+](C)[C@H](C)c2ccc(-n3cncn3)cc2)c([N+](=O)[O-])c1 ZINC000012865158 570269043 /nfs/dbraw/zinc/26/90/43/570269043.db2.gz XQCCSQNNEIACFT-OAHLLOKOSA-N 1 1 394.435 3.115 40 5 GGBBMO O=[N+]([O-])c1cccc(OCC[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 ZINC000036394328 570677528 /nfs/dbraw/zinc/67/75/28/570677528.db2.gz PYIYXQVOOQADBE-UHFFFAOYSA-N 1 1 396.369 3.210 40 5 GGBBMO CCN1CC[NH+](Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)CC1 ZINC000032915633 570926966 /nfs/dbraw/zinc/92/69/66/570926966.db2.gz PXYAXMNEYSJIKC-UHFFFAOYSA-N 1 1 382.464 3.293 40 5 GGBBMO COc1ccccc1-c1noc(-c2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)n1 ZINC000008586811 1398841341 /nfs/dbraw/zinc/84/13/41/1398841341.db2.gz VGVMYEJDUWZXLZ-UHFFFAOYSA-N 1 1 395.419 3.072 40 5 GGBBMO O=C(Nc1ccccc1)[C@@H]1CCC[N@H+](Cn2ncc3cc([N+](=O)[O-])ccc32)C1 ZINC000028812217 1400199376 /nfs/dbraw/zinc/19/93/76/1400199376.db2.gz PUJZTZCDRUMYRF-OAHLLOKOSA-N 1 1 379.420 3.253 40 5 GGBBMO O=C(Nc1ccccc1)[C@@H]1CCC[N@@H+](Cn2ncc3ccc([N+](=O)[O-])cc32)C1 ZINC000028812309 1400199436 /nfs/dbraw/zinc/19/94/36/1400199436.db2.gz JJIAKCJYCBQHIK-MRXNPFEDSA-N 1 1 379.420 3.253 40 5 GGBBMO O=C(Nc1ccccc1)[C@@H]1CCC[N@H+](Cn2ncc3ccc([N+](=O)[O-])cc32)C1 ZINC000028812309 1400199440 /nfs/dbraw/zinc/19/94/40/1400199440.db2.gz JJIAKCJYCBQHIK-MRXNPFEDSA-N 1 1 379.420 3.253 40 5 GGBBMO O=C(Nc1ccccc1)[C@H]1CCC[N@H+](Cn2ncc3cc([N+](=O)[O-])ccc32)C1 ZINC000028812218 1400199561 /nfs/dbraw/zinc/19/95/61/1400199561.db2.gz PUJZTZCDRUMYRF-HNNXBMFYSA-N 1 1 379.420 3.253 40 5 GGBBMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2OCCCN2Cc2ccccc2)CC1 ZINC000059489911 1407923094 /nfs/dbraw/zinc/92/30/94/1407923094.db2.gz KGDZDPMEOKKUKE-QFIPXVFZSA-N 1 1 396.491 3.268 40 5 GGBBMO CCOc1ccc([C@@H]([NH3+])c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1OCC ZINC000095534521 1410315248 /nfs/dbraw/zinc/31/52/48/1410315248.db2.gz NGGOKVWOZANZBI-QGZVFWFLSA-N 1 1 383.408 3.225 40 5 GGBBMO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000012997138 221254037 /nfs/dbraw/zinc/25/40/37/221254037.db2.gz NLTNUXFSQURFGR-UHFFFAOYSA-N 1 1 389.839 3.010 40 5 GGBBMO Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCC[N@@H+](Cc3ccccc3)CC2)c1C ZINC000012992363 221254530 /nfs/dbraw/zinc/25/45/30/221254530.db2.gz HEBCMTNLHVMGSX-UHFFFAOYSA-N 1 1 396.491 3.358 40 5 GGBBMO Cc1ccccc1C(=O)NC1CC[NH+](Cn2ncc3cc([N+](=O)[O-])ccc32)CC1 ZINC000048272431 570225700 /nfs/dbraw/zinc/22/57/00/570225700.db2.gz RFUYSDZLSKHUSZ-UHFFFAOYSA-N 1 1 393.447 3.105 40 5 GGBBMO Cc1nn(CC(=O)Nc2ccc(C[N@@H+]3CCCC[C@@H]3C)cc2)c(C)c1[N+](=O)[O-] ZINC000048366976 570246317 /nfs/dbraw/zinc/24/63/17/570246317.db2.gz YFURGAQPPJJZDF-AWEZNQCLSA-N 1 1 385.468 3.421 40 5 GGBBMO COc1ccc(C(=O)N2CCC([N@H+]3CCc4ccccc4C3)CC2)cc1[N+](=O)[O-] ZINC000264222929 570721638 /nfs/dbraw/zinc/72/16/38/570721638.db2.gz WIXWHXODBUBGFK-UHFFFAOYSA-N 1 1 395.459 3.266 40 5 GGBBMO CC(C)[C@H](CNC(=O)Cc1ccccc1[N+](=O)[O-])[N@H+]1CCc2ccccc2C1 ZINC000025536657 570758283 /nfs/dbraw/zinc/75/82/83/570758283.db2.gz OOBWPGMKZXACHC-NRFANRHFSA-N 1 1 381.476 3.336 40 5 GGBBMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2OCCCN2Cc2ccccc2)CC1 ZINC000059489910 1407923352 /nfs/dbraw/zinc/92/33/52/1407923352.db2.gz KGDZDPMEOKKUKE-JOCHJYFZSA-N 1 1 396.491 3.268 40 5 GGBBMO O=C(Nc1ccccc1)[C@H]1CCC[N@@H+](Cn2ncc3ccc([N+](=O)[O-])cc32)C1 ZINC000028812310 206049012 /nfs/dbraw/zinc/04/90/12/206049012.db2.gz JJIAKCJYCBQHIK-INIZCTEOSA-N 1 1 379.420 3.253 40 5 GGBBMO O=C(Nc1ccccc1)[C@H]1CCC[N@H+](Cn2ncc3ccc([N+](=O)[O-])cc32)C1 ZINC000028812310 206049019 /nfs/dbraw/zinc/04/90/19/206049019.db2.gz JJIAKCJYCBQHIK-INIZCTEOSA-N 1 1 379.420 3.253 40 5 GGBBMO COc1ccc(C(=O)N2CCC[C@@H]([N@H+]3CCc4ccccc4C3)C2)cc1[N+](=O)[O-] ZINC000408603991 533295544 /nfs/dbraw/zinc/29/55/44/533295544.db2.gz CLXJEKLHKYWTLQ-LJQANCHMSA-N 1 1 395.459 3.266 40 5 GGBBMO Cc1ccccc1-c1noc(-c2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)n1 ZINC000008587065 1398841314 /nfs/dbraw/zinc/84/13/14/1398841314.db2.gz RAKBZZYCUZZSGR-UHFFFAOYSA-N 1 1 379.420 3.372 40 5 aggregator GGBBMO Cc1nn(CC(=O)Nc2ccc(C[N@@H+]3CCCC[C@H]3C)cc2)c(C)c1[N+](=O)[O-] ZINC000048366978 208449841 /nfs/dbraw/zinc/44/98/41/208449841.db2.gz YFURGAQPPJJZDF-CQSZACIVSA-N 1 1 385.468 3.421 40 5 GGBBMO C[NH+]1CCN(c2cc(NC(=O)c3ccc(F)cc3)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229359 136167599 /nfs/dbraw/zinc/16/75/99/136167599.db2.gz OLLXQZVPZPPSNF-UHFFFAOYSA-N 1 1 392.818 3.391 40 5 GGBBMO CC(C)[N@@H+](CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1ccccc1 ZINC000011035108 136199430 /nfs/dbraw/zinc/19/94/30/136199430.db2.gz HDJRTSSSWBUAGU-UHFFFAOYSA-N 1 1 396.491 3.154 40 5 GGBBMO C[NH+]1CCN(c2ccc(C(=O)Nc3cnc4ccccc4c3)cc2[N+](=O)[O-])CC1 ZINC000025156558 570734678 /nfs/dbraw/zinc/73/46/78/570734678.db2.gz YQGKSKBZBOJJGQ-UHFFFAOYSA-N 1 1 391.431 3.147 40 5 GGBBMO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000224706183 570950645 /nfs/dbraw/zinc/95/06/45/570950645.db2.gz QQKIJGDFTSRICL-UHFFFAOYSA-N 1 1 389.839 3.010 40 5 GGBBMO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000224707363 570950872 /nfs/dbraw/zinc/95/08/72/570950872.db2.gz NCVMAXSJFFUNTN-UHFFFAOYSA-N 1 1 389.839 3.010 40 5 GGBBMO COc1ccc(-c2noc(-c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000008586880 1398841068 /nfs/dbraw/zinc/84/10/68/1398841068.db2.gz MFXIDSPGVGOGOL-UHFFFAOYSA-N 1 1 395.419 3.072 40 5 aggregator GGBBMO Cc1ccc(-c2noc(-c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000008587169 1398841166 /nfs/dbraw/zinc/84/11/66/1398841166.db2.gz OAAWYHNDKYNKKS-UHFFFAOYSA-N 1 1 379.420 3.372 40 5 GGBBMO CN1CCC([N@H+](C)C[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CC1 ZINC000058158895 1407791641 /nfs/dbraw/zinc/79/16/41/1407791641.db2.gz YVDGYOLJMBOWGS-OAQYLSRUSA-N 1 1 396.491 3.092 40 5 GGBBMO CN1CCC([N@@H+](C)C[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CC1 ZINC000058158895 1407791647 /nfs/dbraw/zinc/79/16/47/1407791647.db2.gz YVDGYOLJMBOWGS-OAQYLSRUSA-N 1 1 396.491 3.092 40 5 GGBBMO CCOc1ccc([C@@H]([NH3+])c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OCC ZINC000095534525 1410315074 /nfs/dbraw/zinc/31/50/74/1410315074.db2.gz WOZNVULNTANAFH-QGZVFWFLSA-N 1 1 383.408 3.225 40 5 GGBBMO CCOc1ccc([C@H]([NH3+])c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OCC ZINC000095534524 1410315456 /nfs/dbraw/zinc/31/54/56/1410315456.db2.gz WOZNVULNTANAFH-KRWDZBQOSA-N 1 1 383.408 3.225 40 5 GGBBMO CC[N@@H+](CCO)CCNc1ccc(C)c2sc3cc(OC)ccc3c(=O)c12 ZINC000004523043 570381788 /nfs/dbraw/zinc/38/17/88/570381788.db2.gz HITOZCIVCZWXRR-UHFFFAOYSA-N 1 1 386.517 3.458 40 5 GGBBMO CC(C)[C@@H](CNC(=O)Cc1ccccc1[N+](=O)[O-])[N@H+]1CCc2ccccc2C1 ZINC000025536652 570758172 /nfs/dbraw/zinc/75/81/72/570758172.db2.gz OOBWPGMKZXACHC-OAQYLSRUSA-N 1 1 381.476 3.336 40 5 GGBBMO O=C(Nc1nc2ccccc2n1CC[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000028221470 1400140792 /nfs/dbraw/zinc/14/07/92/1400140792.db2.gz IBMKANFHVDHPRD-UHFFFAOYSA-N 1 1 393.447 3.105 40 5 GGBBMO CSc1ccc([N+](=O)[O-])c(C(=O)N2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000053666840 222011398 /nfs/dbraw/zinc/01/13/98/222011398.db2.gz PMRSZXQFESILAY-UHFFFAOYSA-N 1 1 385.489 3.317 40 5 GGBBMO C[N@H+](CCOc1ccc(Cl)cc1)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000031653151 570819302 /nfs/dbraw/zinc/81/93/02/570819302.db2.gz FGCBRGINADMXIN-UHFFFAOYSA-N 1 1 387.827 3.475 40 5 GGBBMO C[N@@H+](CCOc1ccc(Cl)cc1)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000031653151 570819305 /nfs/dbraw/zinc/81/93/05/570819305.db2.gz FGCBRGINADMXIN-UHFFFAOYSA-N 1 1 387.827 3.475 40 5 GGBBMO Cc1ccc(NC(=O)CN2CCC[N@@H+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000023054818 570894481 /nfs/dbraw/zinc/89/44/81/570894481.db2.gz MFHICKQOPBKOSM-UHFFFAOYSA-N 1 1 382.464 3.050 40 5 GGBBMO Cc1cccc(-c2noc(-c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)n2)c1 ZINC000008587115 1398841299 /nfs/dbraw/zinc/84/12/99/1398841299.db2.gz MBZYGTXEXJYUAR-UHFFFAOYSA-N 1 1 379.420 3.372 40 5 GGBBMO