smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=S)[N-]CCn1c(C)ncc1[N+](=O)[O-] ZINC000005425133 346216780 /nfs/dbraw/zinc/21/67/80/346216780.db2.gz OVEVHVURWWTPFC-UHFFFAOYSA-N -1 3 244.276 0.621 50 5 in-man BCBAHM N[C@H](C(=O)[O-])[C@H](O)c1ccccc1[N+](=O)[O-] ZINC000003882982 351421087 /nfs/dbraw/zinc/42/10/87/351421087.db2.gz HICBGALJKFSUJH-JGVFFNPUSA-N -1 3 226.188 0.040 50 5 BCBAHM O=C([N-]O[C@@H]1CCCCO1)[C@@H]1CC1[N+](=O)[O-] ZINC000058423587 182284176 /nfs/dbraw/zinc/28/41/76/182284176.db2.gz CDOUWDMTGNDIRM-GJMOJQLCSA-N -1 3 230.220 0.226 50 5 BCBAHM C[C@](N)(C(=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000041598323 388437684 /nfs/dbraw/zinc/43/76/84/388437684.db2.gz XZQJKUIVACLBNX-SECBINFHSA-N -1 3 210.189 0.853 50 5 BCBAHM N[C@H](C(=O)[O-])[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000000518957 346959727 /nfs/dbraw/zinc/95/97/27/346959727.db2.gz MDMLHLZJIBYSKV-YUMQZZPRSA-N -1 3 226.188 0.040 50 5 BCBAHM N[C@H](C(=O)[O-])[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000000226258 344645560 /nfs/dbraw/zinc/64/55/60/344645560.db2.gz MBHARJQAJLMPIU-JGVFFNPUSA-N -1 3 226.188 0.040 50 5 BCBAHM N[C@@H](C(=O)[O-])[C@H](O)c1ccccc1[N+](=O)[O-] ZINC000003882984 351421615 /nfs/dbraw/zinc/42/16/15/351421615.db2.gz HICBGALJKFSUJH-HTQZYQBOSA-N -1 3 226.188 0.040 50 5 BCBAHM Nc1cc2c(cc1[N+](=O)[O-])C(=O)[N-]C2=O ZINC000040449681 373266088 /nfs/dbraw/zinc/26/60/88/373266088.db2.gz JOPWCYFGRYCBEF-UHFFFAOYSA-N -1 3 207.145 0.061 50 5 BCBAHM O=c1[n-]c(=O)c2c(cccc2[N+](=O)[O-])[nH]1 ZINC000091301417 388613474 /nfs/dbraw/zinc/61/34/74/388613474.db2.gz UHAHRTQKXUKYDY-UHFFFAOYSA-N -1 3 207.145 0.537 50 5 BCBAHM CO[N-]C(=O)c1ccc([N+](=O)[O-])s1 ZINC000024835578 350025274 /nfs/dbraw/zinc/02/52/74/350025274.db2.gz JMDPIKXVNRXSFA-UHFFFAOYSA-N -1 3 202.191 0.948 50 5 BCBAHM O=[N+]([O-])c1cnc(I)[n-]1 ZINC000034542971 188285235 /nfs/dbraw/zinc/28/52/35/188285235.db2.gz JMMWLKHHYDGTLC-UHFFFAOYSA-N -1 3 238.972 0.923 50 5 BCBAHM O=[N+]([O-])c1c[n-]c(I)n1 ZINC000034542971 188285236 /nfs/dbraw/zinc/28/52/36/188285236.db2.gz JMMWLKHHYDGTLC-UHFFFAOYSA-N -1 3 238.972 0.923 50 5 BCBAHM O=C1[N-]c2cc(F)c([N+](=O)[O-])cc2C1=O ZINC000036379519 182821812 /nfs/dbraw/zinc/82/18/12/182821812.db2.gz PUULBMGUQRBTGM-UHFFFAOYSA-N -1 3 210.120 0.869 50 5 BCBAHM COC(=O)c1cc(C)[n-]c(=O)c1[N+](=O)[O-] ZINC000170618858 388257396 /nfs/dbraw/zinc/25/73/96/388257396.db2.gz AYFZTKKEDONACC-UHFFFAOYSA-N -1 3 212.161 0.790 50 5 BCBAHM C[C@]1(c2cccc([N+](=O)[O-])c2)NC(=O)[N-]C1=O ZINC000003158784 388365542 /nfs/dbraw/zinc/36/55/42/388365542.db2.gz FFMGTDIPZUOEEB-SNVBAGLBSA-N -1 3 235.199 0.649 50 5 BCBAHM COc1ccc([N-]S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000019899003 175153212 /nfs/dbraw/zinc/15/32/12/175153212.db2.gz ZGSUXWZMVVJEPZ-UHFFFAOYSA-N -1 3 246.244 0.975 50 5 BCBAHM Cc1cc(OC(=O)C2CC2)c([N+](=O)[O-])c(=O)[n-]1 ZINC000013523189 178205468 /nfs/dbraw/zinc/20/54/68/178205468.db2.gz ZXFVDCOQCNJEHS-UHFFFAOYSA-N -1 3 238.199 0.907 50 5 BCBAHM O=[N+]([O-])c1ccc(N2CCNCC2)cc1[O-] ZINC000004687283 132308875 /nfs/dbraw/zinc/30/88/75/132308875.db2.gz XISMTXAQJGWFHU-UHFFFAOYSA-N -1 3 223.232 0.710 50 5 BCBAHM Cc1cc2nc3[nH]c(=O)[n-]c(=O)c3nc2cc1C ZINC000012446789 178303985 /nfs/dbraw/zinc/30/39/85/178303985.db2.gz ZJTJUVIJVLLGSP-UHFFFAOYSA-N -1 3 242.238 0.776 50 5 biogenic,in-vivo BCBAHM N[C@@H](C(=O)[O-])[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000000226259 344646387 /nfs/dbraw/zinc/64/63/87/344646387.db2.gz MBHARJQAJLMPIU-SFYZADRCSA-N -1 3 226.188 0.040 50 5 BCBAHM CO[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000070273212 384515545 /nfs/dbraw/zinc/51/55/45/384515545.db2.gz ZXCCYNKVJANBQU-UHFFFAOYSA-N -1 3 232.217 0.435 50 5 BCBAHM O=[N+]([O-])c1[n-]cnc1C1=NC(=S)N=N1 ZINC000004476006 342873075 /nfs/dbraw/zinc/87/30/75/342873075.db2.gz YPMPRXLWSJXBJE-UHFFFAOYSA-N -1 3 210.178 0.815 50 5 BCBAHM COC(=O)c1n[n-]c([N+](=O)[O-])c1Cl ZINC000006952956 361158885 /nfs/dbraw/zinc/15/88/85/361158885.db2.gz JURFPHARTHQWDO-UHFFFAOYSA-N -1 3 205.557 0.758 50 5 BCBAHM COC(=O)c1[n-]nc([N+](=O)[O-])c1Cl ZINC000006952956 361158894 /nfs/dbraw/zinc/15/88/94/361158894.db2.gz JURFPHARTHQWDO-UHFFFAOYSA-N -1 3 205.557 0.758 50 5 BCBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]O ZINC000013813802 343672779 /nfs/dbraw/zinc/67/27/79/343672779.db2.gz CDRGZNIXJYUKQP-UHFFFAOYSA-N -1 3 218.190 0.262 50 5 BCBAHM O=C([N-]O[C@@H]1CCCCO1)[C@H]1CC1[N+](=O)[O-] ZINC000106531414 182284524 /nfs/dbraw/zinc/28/45/24/182284524.db2.gz CDOUWDMTGNDIRM-XLPZGREQSA-N -1 3 230.220 0.226 50 5 BCBAHM C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000042265998 342766236 /nfs/dbraw/zinc/76/62/36/342766236.db2.gz NTASCMHCIVCMMS-UHFFFAOYSA-N -1 3 234.208 0.642 50 5 BCBAHM O=[N+]([O-])c1ccc(F)c(-c2nnn[n-]2)c1 ZINC000040350944 373198391 /nfs/dbraw/zinc/19/83/91/373198391.db2.gz FPUYMBWDUWZGHY-UHFFFAOYSA-N -1 3 209.140 0.914 50 5 BCBAHM CCOC(=O)c1cc([N+](=O)[O-])c(=O)[n-]c1C ZINC000038435911 368987244 /nfs/dbraw/zinc/98/72/44/368987244.db2.gz RUYKQGPRGPKVJI-UHFFFAOYSA-N -1 3 226.188 0.768 50 5 BCBAHM C[C@@]1(c2cccc([N+](=O)[O-])c2)NC(=O)[N-]C1=O ZINC000003158785 371890863 /nfs/dbraw/zinc/89/08/63/371890863.db2.gz FFMGTDIPZUOEEB-JTQLQIEISA-N -1 3 235.199 0.649 50 5 BCBAHM N[C@H](C(=O)[O-])[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000000518958 346949227 /nfs/dbraw/zinc/94/92/27/346949227.db2.gz MDMLHLZJIBYSKV-JGVFFNPUSA-N -1 3 226.188 0.040 50 5 BCBAHM COC(=O)c1n[n-]c([N+](=O)[O-])c1[N+](=O)[O-] ZINC000005320264 346184747 /nfs/dbraw/zinc/18/47/47/346184747.db2.gz IICJQYBGRNMGPF-UHFFFAOYSA-N -1 3 216.109 0.013 50 5 BCBAHM COC(=O)c1[n-]nc([N+](=O)[O-])c1[N+](=O)[O-] ZINC000005320264 346184749 /nfs/dbraw/zinc/18/47/49/346184749.db2.gz IICJQYBGRNMGPF-UHFFFAOYSA-N -1 3 216.109 0.013 50 5 BCBAHM N[C@@H](C(=O)[O-])[C@@H](O)c1ccccc1[N+](=O)[O-] ZINC000003882983 351421418 /nfs/dbraw/zinc/42/14/18/351421418.db2.gz HICBGALJKFSUJH-SFYZADRCSA-N -1 3 226.188 0.040 50 5 BCBAHM N[C@@H](C(=O)[O-])[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000000518959 346959732 /nfs/dbraw/zinc/95/97/32/346959732.db2.gz MDMLHLZJIBYSKV-SFYZADRCSA-N -1 3 226.188 0.040 50 5 BCBAHM O=[N+]([O-])c1ccc(Cc2nnn[n-]2)cc1 ZINC000015453132 353140680 /nfs/dbraw/zinc/14/06/80/353140680.db2.gz IFCSVRFWBHAENG-UHFFFAOYSA-N -1 3 205.177 0.699 50 5 BCBAHM O=[N+]([O-])c1ccc(Cc2nn[n-]n2)cc1 ZINC000015453132 353140683 /nfs/dbraw/zinc/14/06/83/353140683.db2.gz IFCSVRFWBHAENG-UHFFFAOYSA-N -1 3 205.177 0.699 50 5 BCBAHM O=c1[n-]c(=O)c2nc3ccccc3nc2[nH]1 ZINC000018804836 200934023 /nfs/dbraw/zinc/93/40/23/200934023.db2.gz HAUGRYOERYOXHX-UHFFFAOYSA-N -1 3 214.184 0.572 50 5 in-vivo BCBAHM C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000305118 384019624 /nfs/dbraw/zinc/01/96/24/384019624.db2.gz DLJPYODODWSDBI-UHFFFAOYSA-N -1 3 216.218 0.503 50 5 BCBAHM C[N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-] ZINC000021817902 385181525 /nfs/dbraw/zinc/18/15/25/385181525.db2.gz TXYFEPWOENHTRG-UHFFFAOYSA-N -1 3 246.244 0.512 50 5 BCBAHM O=c1[nH]nc2nc3[n-]c4ccccc4c3nn12 ZINC000226795939 388354875 /nfs/dbraw/zinc/35/48/75/388354875.db2.gz PMPYHABNZLTXAC-UHFFFAOYSA-N -1 3 226.199 0.447 50 5 BCBAHM C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000019994446 388753256 /nfs/dbraw/zinc/75/32/56/388753256.db2.gz NMAGMLURYJERAC-UHFFFAOYSA-N -1 3 246.244 0.512 50 5 BCBAHM N[C@H](C(=O)[O-])[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000000226257 344646294 /nfs/dbraw/zinc/64/62/94/344646294.db2.gz MBHARJQAJLMPIU-YUMQZZPRSA-N -1 3 226.188 0.040 50 5 BCBAHM O=C([N-]O[C@@H]1CCCCO1)[C@@H]1CC1[N+](=O)[O-] ZINC000106531412 182285070 /nfs/dbraw/zinc/28/50/70/182285070.db2.gz CDOUWDMTGNDIRM-BWZBUEFSSA-N -1 3 230.220 0.226 50 5 BCBAHM CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000186133 170136838 /nfs/dbraw/zinc/13/68/38/170136838.db2.gz MQOIFAQSYCSLRF-UHFFFAOYSA-N -1 3 230.245 0.893 50 5 BCBAHM C[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000020565111 388776445 /nfs/dbraw/zinc/77/64/45/388776445.db2.gz LMNJQHQXMKSOIM-UHFFFAOYSA-N -1 3 234.208 0.642 50 5 BCBAHM Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2ncccn2)n1 ZINC000002807258 371665792 /nfs/dbraw/zinc/66/57/92/371665792.db2.gz UVMQVEYUDZLTJL-UHFFFAOYSA-N -1 3 248.202 0.371 50 5 BCBAHM O=C(Nc1ccc([N+](=O)[O-])cc1)c1nc[n-]n1 ZINC000004991963 182361893 /nfs/dbraw/zinc/36/18/93/182361893.db2.gz NVNGDAFBFAVXEV-UHFFFAOYSA-N -1 3 233.187 0.965 50 5 BCBAHM CC(=O)Nc1ccc([N+](=O)[O-])cc1-c1nnn[n-]1 ZINC000004837360 385008229 /nfs/dbraw/zinc/00/82/29/385008229.db2.gz NDVZNDDIDXEKBG-UHFFFAOYSA-N -1 3 248.202 0.733 50 5 BCBAHM CC(=O)Nc1ccc([N+](=O)[O-])cc1-c1nn[n-]n1 ZINC000004837360 385008235 /nfs/dbraw/zinc/00/82/35/385008235.db2.gz NDVZNDDIDXEKBG-UHFFFAOYSA-N -1 3 248.202 0.733 50 5 BCBAHM O=[N+]([O-])c1cc(-c2nnn[n-]2)ccc1F ZINC000033296079 385222559 /nfs/dbraw/zinc/22/25/59/385222559.db2.gz YUJQZCDGMQSNKW-UHFFFAOYSA-N -1 3 209.140 0.914 50 5 BCBAHM O=[N+]([O-])c1cc(-c2nn[n-]n2)ccc1F ZINC000033296079 385222567 /nfs/dbraw/zinc/22/25/67/385222567.db2.gz YUJQZCDGMQSNKW-UHFFFAOYSA-N -1 3 209.140 0.914 50 5 BCBAHM CCC(=O)Oc1cc(C)[n-]c(=O)c1[N+](=O)[O-] ZINC000004248318 168251374 /nfs/dbraw/zinc/25/13/74/168251374.db2.gz GLPUNTYXIJSKPV-UHFFFAOYSA-N -1 3 226.188 0.907 50 5 BCBAHM CCOC(=O)Nc1nc[n-]c1[N+](=O)[O-] ZINC000004115065 170243686 /nfs/dbraw/zinc/24/36/86/170243686.db2.gz YDBBLKDJCIFNOG-UHFFFAOYSA-N -1 3 200.154 0.886 50 5 BCBAHM CCOC(=O)Nc1[n-]cnc1[N+](=O)[O-] ZINC000004115065 170243687 /nfs/dbraw/zinc/24/36/87/170243687.db2.gz YDBBLKDJCIFNOG-UHFFFAOYSA-N -1 3 200.154 0.886 50 5 BCBAHM N[C@@H](C(=O)[O-])[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000000226260 344645525 /nfs/dbraw/zinc/64/55/25/344645525.db2.gz MBHARJQAJLMPIU-HTQZYQBOSA-N -1 3 226.188 0.040 50 5 BCBAHM O=[N+]([O-])c1cccnc1[N-]c1cnn(CCO)c1 ZINC000048962939 350446161 /nfs/dbraw/zinc/44/61/61/350446161.db2.gz JJMNCCMLIAFNMO-UHFFFAOYSA-N -1 3 249.230 0.922 50 5 BCBAHM O=c1cc(Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)[n-]1 ZINC000004046587 352624728 /nfs/dbraw/zinc/62/47/28/352624728.db2.gz DPECUKBLFXDXTG-UHFFFAOYSA-N -1 3 248.198 0.715 50 5 BCBAHM N[C@H](C(=O)[O-])[C@@H](O)c1ccccc1[N+](=O)[O-] ZINC000001797311 181606807 /nfs/dbraw/zinc/60/68/07/181606807.db2.gz HICBGALJKFSUJH-YUMQZZPRSA-N -1 3 226.188 0.040 50 5 BCBAHM Nc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[n-]1 ZINC000004149469 372151294 /nfs/dbraw/zinc/15/12/94/372151294.db2.gz IFKPUFQFRKLTGD-UHFFFAOYSA-N -1 3 223.148 0.962 50 5 BCBAHM C[C@@](N)(C(=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000041598327 374147634 /nfs/dbraw/zinc/14/76/34/374147634.db2.gz XZQJKUIVACLBNX-VIFPVBQESA-N -1 3 210.189 0.853 50 5 BCBAHM O=C([N-]O[C@@H]1CCCCO1)[C@H]1CC1[N+](=O)[O-] ZINC000058423591 182284365 /nfs/dbraw/zinc/28/43/65/182284365.db2.gz CDOUWDMTGNDIRM-BIIVOSGPSA-N -1 3 230.220 0.226 50 5 BCBAHM C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)[N-]C1=O ZINC000000181422 383880673 /nfs/dbraw/zinc/88/06/73/383880673.db2.gz NWBOWKFCGBXAIE-SNVBAGLBSA-N -1 3 235.199 0.649 50 5 BCBAHM C[N-]S(=O)(=O)c1ccc(C)cc1[N+](=O)[O-] ZINC000101570412 384445095 /nfs/dbraw/zinc/44/50/95/384445095.db2.gz XFXHGVMFPFZYRL-UHFFFAOYSA-N -1 3 230.245 0.811 50 5 BCBAHM C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F ZINC000037052541 388085850 /nfs/dbraw/zinc/08/58/50/388085850.db2.gz ZFFUFWXJBDZZFV-UHFFFAOYSA-N -1 3 234.208 0.642 50 5 BCBAHM O=c1[n-]cc(N2CCCC2)cc1[N+](=O)[O-] ZINC000095836334 388787507 /nfs/dbraw/zinc/78/75/07/388787507.db2.gz CPUKZTWKYPKLKE-UHFFFAOYSA-N -1 3 209.205 0.883 50 5 BCBAHM N[C@@H](C(=O)[O-])[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000000518960 346959880 /nfs/dbraw/zinc/95/98/80/346959880.db2.gz MDMLHLZJIBYSKV-HTQZYQBOSA-N -1 3 226.188 0.040 50 5 BCBAHM CO[N-]C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000025823235 353291744 /nfs/dbraw/zinc/29/17/44/353291744.db2.gz MYTCINDPCUHCJS-UHFFFAOYSA-N -1 3 210.189 0.815 50 5 BCBAHM O=c1[n-]c(=O)c2nc3ccc(Cl)cc3nc2[nH]1 ZINC000005387530 183009432 /nfs/dbraw/zinc/00/94/32/183009432.db2.gz KAKVPSJPXPQFIX-UHFFFAOYSA-N -1 3 248.629 0.765 50 5 BCBAHM C[N-]S(=O)(=O)c1c(C)cccc1[N+](=O)[O-] ZINC000035322457 384407333 /nfs/dbraw/zinc/40/73/33/384407333.db2.gz UFJJCHUOKLCVJN-UHFFFAOYSA-N -1 3 230.245 0.811 50 5 BCBAHM C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)[N-]C1=O ZINC000000181423 344600687 /nfs/dbraw/zinc/60/06/87/344600687.db2.gz NWBOWKFCGBXAIE-JTQLQIEISA-N -1 3 235.199 0.649 50 5 BCBAHM CO[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000070273222 384514791 /nfs/dbraw/zinc/51/47/91/384514791.db2.gz IWXQZFJHLGOLHE-UHFFFAOYSA-N -1 3 232.217 0.435 50 5 BCBAHM