smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C(C(=O)OCC)c1nc(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)ccc1[N+](=O)[O-] ZINC001164680286 719653517 /nfs/dbraw/zinc/65/35/17/719653517.db2.gz DXYSNLDHHIMYSG-UHFFFAOYSA-N 2 1 488.545 1.871 20 5 JDBDMP CCOC(=O)C(C(=O)OCC)c1nc(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)ccc1[N+](=O)[O-] ZINC001164680286 719653521 /nfs/dbraw/zinc/65/35/21/719653521.db2.gz DXYSNLDHHIMYSG-UHFFFAOYSA-N 2 1 488.545 1.871 20 5 JDBDMP COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164712951 720103320 /nfs/dbraw/zinc/10/33/20/720103320.db2.gz ZBDNWHYDGCMWLU-HXUWFJFHSA-N 2 1 482.589 1.697 20 5 JDBDMP CC(C)[N@@H+]1[C@@H]2CCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164835785 720518978 /nfs/dbraw/zinc/51/89/78/720518978.db2.gz LIRBMTFNLKDXFU-GBESFXJTSA-N 2 1 455.567 1.369 20 5 JDBDMP Cc1noc(C)c1C[N@@H+]1CCOC[C@@]2(CCCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C2)C1 ZINC001164777272 721339032 /nfs/dbraw/zinc/33/90/32/721339032.db2.gz FFSSTXPWAWLQHP-QHCPKHFHSA-N 2 1 486.577 1.518 20 5 JDBDMP Cc1noc(C)c1C[N@H+]1CCOC[C@@]2(CCCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C2)C1 ZINC001164777272 721339035 /nfs/dbraw/zinc/33/90/35/721339035.db2.gz FFSSTXPWAWLQHP-QHCPKHFHSA-N 2 1 486.577 1.518 20 5 JDBDMP Cc1noc(C)c1C[N@@H+]1CCOC[C@]2(CCCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C2)C1 ZINC001164779509 721377221 /nfs/dbraw/zinc/37/72/21/721377221.db2.gz AZYREHQKQYNOQX-JOCHJYFZSA-N 2 1 457.535 1.795 20 5 JDBDMP Cc1noc(C)c1C[N@H+]1CCOC[C@]2(CCCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C2)C1 ZINC001164779509 721377227 /nfs/dbraw/zinc/37/72/27/721377227.db2.gz AZYREHQKQYNOQX-JOCHJYFZSA-N 2 1 457.535 1.795 20 5 JDBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC(F)(F)[C@]2(CC[N@@H+](Cc3ccccn3)C2)C1 ZINC001164903676 721692204 /nfs/dbraw/zinc/69/22/04/721692204.db2.gz BMEJTJJQXVTSTH-NRFANRHFSA-N 2 1 474.516 1.927 20 5 JDBDMP Cc1ccc(C[N@H+]2CCOC3(CCN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])CC3)C2)cc1 ZINC001164938981 721922879 /nfs/dbraw/zinc/92/28/79/721922879.db2.gz FTRLMXFGILGHIP-UHFFFAOYSA-N 2 1 467.574 1.974 20 5 JDBDMP COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164789456 721453525 /nfs/dbraw/zinc/45/35/25/721453525.db2.gz WKVFNBNJOMXYNM-HXUWFJFHSA-N 2 1 489.621 1.528 20 5 JDBDMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@@H]21 ZINC001165025426 721804379 /nfs/dbraw/zinc/80/43/79/721804379.db2.gz ODEYFUUGZMFDRL-YSIASYRMSA-N 2 1 452.563 1.926 20 5 JDBDMP COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164712949 720102219 /nfs/dbraw/zinc/10/22/19/720102219.db2.gz ZBDNWHYDGCMWLU-FQEVSTJZSA-N 2 1 482.589 1.697 20 5 JDBDMP Cn1nnc2c1CCN(c1cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn1)[C@H]2COCC[NH+]1CCCC1 ZINC001164718135 720196121 /nfs/dbraw/zinc/19/61/21/720196121.db2.gz XKZYJUZDCKWNJC-FXVWLTTGSA-N 2 1 456.551 1.867 20 5 JDBDMP CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC[C@@H]21 ZINC001164835784 720518773 /nfs/dbraw/zinc/51/87/73/720518773.db2.gz LIRBMTFNLKDXFU-FHWLQOOXSA-N 2 1 455.567 1.369 20 5 JDBDMP COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164791159 721473770 /nfs/dbraw/zinc/47/37/70/721473770.db2.gz UVPBBCSISMVLHP-IBGZPJMESA-N 2 1 460.579 1.806 20 5 JDBDMP C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])[C@H]2CCCO[C@@H]12 ZINC001164802379 721536574 /nfs/dbraw/zinc/53/65/74/721536574.db2.gz GEKYGULGLPKDSP-NLWGTHIKSA-N 2 1 454.535 1.058 20 5 JDBDMP C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])[C@H]2CCCO[C@@H]12 ZINC001164802379 721536576 /nfs/dbraw/zinc/53/65/76/721536576.db2.gz GEKYGULGLPKDSP-NLWGTHIKSA-N 2 1 454.535 1.058 20 5 JDBDMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@@H]21 ZINC001165025427 721804835 /nfs/dbraw/zinc/80/48/35/721804835.db2.gz ODEYFUUGZMFDRL-YZGWKJHDSA-N 2 1 452.563 1.926 20 5 JDBDMP CC(C)[N@@H+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)[C@@H]2CCC[NH+]2C)CC1 ZINC001509518356 1073661211 /nfs/dbraw/zinc/66/12/11/1073661211.db2.gz HACUROYUEBLNMN-NRFANRHFSA-N 2 1 484.605 1.936 20 5 JDBDMP CC(C)[NH+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC001509518356 1073661220 /nfs/dbraw/zinc/66/12/20/1073661220.db2.gz HACUROYUEBLNMN-NRFANRHFSA-N 2 1 484.605 1.936 20 5 JDBDMP CC(C)[NH+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC001509518356 1073661228 /nfs/dbraw/zinc/66/12/28/1073661228.db2.gz HACUROYUEBLNMN-NRFANRHFSA-N 2 1 484.605 1.936 20 5 JDBDMP CC(C)[N@@H+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)[C@H]2CCC[NH+]2C)CC1 ZINC001509518358 1073662390 /nfs/dbraw/zinc/66/23/90/1073662390.db2.gz HACUROYUEBLNMN-OAQYLSRUSA-N 2 1 484.605 1.936 20 5 JDBDMP CC(C)[NH+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC001509518358 1073662402 /nfs/dbraw/zinc/66/24/02/1073662402.db2.gz HACUROYUEBLNMN-OAQYLSRUSA-N 2 1 484.605 1.936 20 5 JDBDMP CC(C)[NH+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC001509518358 1073662407 /nfs/dbraw/zinc/66/24/07/1073662407.db2.gz HACUROYUEBLNMN-OAQYLSRUSA-N 2 1 484.605 1.936 20 5 JDBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC2(CC1)COCC[N@@H+](Cc1ccncc1)C2 ZINC001164961227 722053553 /nfs/dbraw/zinc/05/35/53/722053553.db2.gz WOCOJYGJOHNEFK-UHFFFAOYSA-N 2 1 468.562 1.308 20 5 JDBDMP COCC[N@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCC[NH+]2CCC(O)CC2)C[C@H]1C ZINC001504909713 1071862049 /nfs/dbraw/zinc/86/20/49/1071862049.db2.gz DOMVKLCDWGXWTF-LJQANCHMSA-N 2 1 487.605 1.857 20 5 JDBDMP COCC[N@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCC[NH+]2CCC(O)CC2)C[C@@H]1C ZINC001504909711 1071862200 /nfs/dbraw/zinc/86/22/00/1071862200.db2.gz DOMVKLCDWGXWTF-IBGZPJMESA-N 2 1 487.605 1.857 20 5 JDBDMP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC001504912143 1071870070 /nfs/dbraw/zinc/87/00/70/1071870070.db2.gz YNMAPHTUHPMQRT-JOCHJYFZSA-N 2 1 487.605 1.979 20 5 JDBDMP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H]2C[N@@H+](CC(C)C)CCO2)CC1 ZINC001504912143 1071870074 /nfs/dbraw/zinc/87/00/74/1071870074.db2.gz YNMAPHTUHPMQRT-JOCHJYFZSA-N 2 1 487.605 1.979 20 5 JDBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC2(CC1)C[N@H+](Cc1cccs1)CCO2 ZINC001164695722 719888522 /nfs/dbraw/zinc/88/85/22/719888522.db2.gz SXJKMADKHDTFBN-UHFFFAOYSA-N 2 1 459.576 1.727 20 5 JDBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC2(CC1)C[N@@H+](Cc1cccs1)CCO2 ZINC001164695722 719888523 /nfs/dbraw/zinc/88/85/23/719888523.db2.gz SXJKMADKHDTFBN-UHFFFAOYSA-N 2 1 459.576 1.727 20 5 JDBDMP COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164789453 721453093 /nfs/dbraw/zinc/45/30/93/721453093.db2.gz WKVFNBNJOMXYNM-FQEVSTJZSA-N 2 1 489.621 1.528 20 5 JDBDMP COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164791163 721474377 /nfs/dbraw/zinc/47/43/77/721474377.db2.gz UVPBBCSISMVLHP-LJQANCHMSA-N 2 1 460.579 1.806 20 5 JDBDMP C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])[C@@H]2CCCO[C@@H]12 ZINC001164802385 721536774 /nfs/dbraw/zinc/53/67/74/721536774.db2.gz GEKYGULGLPKDSP-QWFCFKBJSA-N 2 1 454.535 1.058 20 5 JDBDMP C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])[C@@H]2CCCO[C@@H]12 ZINC001164802385 721536777 /nfs/dbraw/zinc/53/67/77/721536777.db2.gz GEKYGULGLPKDSP-QWFCFKBJSA-N 2 1 454.535 1.058 20 5 JDBDMP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC(F)(F)[C@@]2(CC[N@@H+](Cc3ccccn3)C2)C1 ZINC001164903681 721692292 /nfs/dbraw/zinc/69/22/92/721692292.db2.gz BMEJTJJQXVTSTH-OAQYLSRUSA-N 2 1 474.516 1.927 20 5 JDBDMP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2([NH+](C)C)CCOCC2)CC1 ZINC001504911109 1071866381 /nfs/dbraw/zinc/86/63/81/1071866381.db2.gz PTLBZVAILKNUMB-UHFFFAOYSA-N 2 1 473.578 1.733 20 5 JDBDMP COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164713512 720158148 /nfs/dbraw/zinc/15/81/48/720158148.db2.gz LSMVWKSJUUKXRG-LJQANCHMSA-N 2 1 453.547 1.974 20 5 JDBDMP Cn1nnc2c1CCN(c1cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn1)[C@@H]2COCC[NH+]1CCCC1 ZINC001164718133 720196512 /nfs/dbraw/zinc/19/65/12/720196512.db2.gz XKZYJUZDCKWNJC-ATYVUACHSA-N 2 1 456.551 1.867 20 5 JDBDMP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC001504912144 1071870041 /nfs/dbraw/zinc/87/00/41/1071870041.db2.gz YNMAPHTUHPMQRT-QFIPXVFZSA-N 2 1 487.605 1.979 20 5 JDBDMP COCC[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@H]2C[N@@H+](CC(C)C)CCO2)CC1 ZINC001504912144 1071870048 /nfs/dbraw/zinc/87/00/48/1071870048.db2.gz YNMAPHTUHPMQRT-QFIPXVFZSA-N 2 1 487.605 1.979 20 5 JDBDMP COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164713511 720157948 /nfs/dbraw/zinc/15/79/48/720157948.db2.gz LSMVWKSJUUKXRG-IBGZPJMESA-N 2 1 453.547 1.974 20 5 JDBDMP Cn1nnc2c1CCN(c1cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn1)[C@H]2COCC[NH+]1CCCC1 ZINC001164718136 720195950 /nfs/dbraw/zinc/19/59/50/720195950.db2.gz XKZYJUZDCKWNJC-GFWYJJLOSA-N 2 1 456.551 1.867 20 5 JDBDMP Cc1noc(C)c1C[N@@H+]1CCOC[C@@]2(CCCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C2)C1 ZINC001164779512 721376585 /nfs/dbraw/zinc/37/65/85/721376585.db2.gz AZYREHQKQYNOQX-QFIPXVFZSA-N 2 1 457.535 1.795 20 5 JDBDMP Cc1noc(C)c1C[N@H+]1CCOC[C@@]2(CCCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C2)C1 ZINC001164779512 721376588 /nfs/dbraw/zinc/37/65/88/721376588.db2.gz AZYREHQKQYNOQX-QFIPXVFZSA-N 2 1 457.535 1.795 20 5 JDBDMP C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])[C@H]2CCCO[C@H]12 ZINC001164802382 721536965 /nfs/dbraw/zinc/53/69/65/721536965.db2.gz GEKYGULGLPKDSP-NSHGMRRFSA-N 2 1 454.535 1.058 20 5 JDBDMP C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])[C@H]2CCCO[C@H]12 ZINC001164802382 721536969 /nfs/dbraw/zinc/53/69/69/721536969.db2.gz GEKYGULGLPKDSP-NSHGMRRFSA-N 2 1 454.535 1.058 20 5 JDBDMP C[N@H+](Cc1ccco1)Cc1cncc2c1CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001164908380 721748480 /nfs/dbraw/zinc/74/84/80/721748480.db2.gz HDFRHKMTZMJUIN-UHFFFAOYSA-N 2 1 464.530 1.977 20 5 JDBDMP C[N@@H+](Cc1ccco1)Cc1cncc2c1CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001164908380 721748482 /nfs/dbraw/zinc/74/84/82/721748482.db2.gz HDFRHKMTZMJUIN-UHFFFAOYSA-N 2 1 464.530 1.977 20 5 JDBDMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]21 ZINC001165025424 721804302 /nfs/dbraw/zinc/80/43/02/721804302.db2.gz ODEYFUUGZMFDRL-DFQSSKMNSA-N 2 1 452.563 1.926 20 5 JDBDMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]21 ZINC001165025425 721804430 /nfs/dbraw/zinc/80/44/30/721804430.db2.gz ODEYFUUGZMFDRL-MISYRCLQSA-N 2 1 452.563 1.926 20 5 JDBDMP Cn1nnc2c1CCN(c1cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn1)[C@@H]2COCC[NH+]1CCCC1 ZINC001164718134 720196543 /nfs/dbraw/zinc/19/65/43/720196543.db2.gz XKZYJUZDCKWNJC-CLOLKSBNSA-N 2 1 456.551 1.867 20 5 JDBDMP CC(C)[N@@H+]1[C@@H]2CCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]2C[C@H]1Cn1cccn1 ZINC001164835783 720518721 /nfs/dbraw/zinc/51/87/21/720518721.db2.gz LIRBMTFNLKDXFU-CEXWTWQISA-N 2 1 455.567 1.369 20 5 JDBDMP CC(C)[N@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC[C@@H]21 ZINC001164835786 720518819 /nfs/dbraw/zinc/51/88/19/720518819.db2.gz LIRBMTFNLKDXFU-QYZOEREBSA-N 2 1 455.567 1.369 20 5 JDBDMP Cc1noc(C)c1C[N@@H+]1CCOC[C@]2(CCCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C2)C1 ZINC001164777263 721339740 /nfs/dbraw/zinc/33/97/40/721339740.db2.gz FFSSTXPWAWLQHP-HSZRJFAPSA-N 2 1 486.577 1.518 20 5 JDBDMP Cc1noc(C)c1C[N@H+]1CCOC[C@]2(CCCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C2)C1 ZINC001164777263 721339742 /nfs/dbraw/zinc/33/97/42/721339742.db2.gz FFSSTXPWAWLQHP-HSZRJFAPSA-N 2 1 486.577 1.518 20 5 JDBDMP C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])[C@@H]2CCCO[C@H]12 ZINC001164802375 721536890 /nfs/dbraw/zinc/53/68/90/721536890.db2.gz GEKYGULGLPKDSP-GGPKGHCWSA-N 2 1 454.535 1.058 20 5 JDBDMP C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])[C@@H]2CCCO[C@H]12 ZINC001164802375 721536894 /nfs/dbraw/zinc/53/68/94/721536894.db2.gz GEKYGULGLPKDSP-GGPKGHCWSA-N 2 1 454.535 1.058 20 5 JDBDMP