smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1OC=C2Nc3cc4c(cc3[C@H](c3ccccc3[N+](=O)[O-])C12)OCCO4 ZINC000004051774 204119878 /nfs/dbraw/zinc/11/98/78/204119878.db2.gz DERNCXGDCOYZIX-KRWDZBQOSA-N 0 1 366.329 2.734 50 5 FFBAMN O=C1CCCN1c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000005329477 204202887 /nfs/dbraw/zinc/20/28/87/204202887.db2.gz HNLDDTMLPSENCX-UHFFFAOYSA-N 0 1 361.379 2.522 50 5 FFBAMN CNc1ccc(CNCc2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] ZINC000058158241 205250418 /nfs/dbraw/zinc/25/04/18/205250418.db2.gz JLJQPUOJJLYBSL-UHFFFAOYSA-N 0 1 361.398 2.952 50 5 FFBAMN O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccccc1Cl ZINC000103889818 206236372 /nfs/dbraw/zinc/23/63/72/206236372.db2.gz HQLLCKYHWPVNOU-ZFWWWQNUSA-N 0 1 371.736 2.541 50 5 FFBAMN O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc([N+](=O)[O-])cc1O ZINC000004825384 204166831 /nfs/dbraw/zinc/16/68/31/204166831.db2.gz FRYJCELSVCBHRN-UHFFFAOYSA-N 0 1 371.378 2.612 50 5 FFBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004550754 204145111 /nfs/dbraw/zinc/14/51/11/204145111.db2.gz HYGDUFXRXPBFCD-UHFFFAOYSA-N 0 1 357.731 2.957 50 5 FFBAMN O=[N+]([O-])c1c(N2CCN(CCc3ccccc3)CC2)nc2sccn21 ZINC000009459823 204368093 /nfs/dbraw/zinc/36/80/93/204368093.db2.gz KJFGTLJFBWQXSL-UHFFFAOYSA-N 0 1 357.439 2.669 50 5 FFBAMN CCCc1nc(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)n[nH]1 ZINC000008727374 204341068 /nfs/dbraw/zinc/34/10/68/204341068.db2.gz KXZPPTCATOFMLG-SECBINFHSA-N 0 1 365.415 2.793 50 5 FFBAMN CCCc1n[nH]c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)n1 ZINC000008727374 204341070 /nfs/dbraw/zinc/34/10/70/204341070.db2.gz KXZPPTCATOFMLG-SECBINFHSA-N 0 1 365.415 2.793 50 5 FFBAMN O=[N+]([O-])c1ccc(=NNS(=O)(=O)c2cc(Cl)ccc2Cl)[nH]c1 ZINC000004419298 204138842 /nfs/dbraw/zinc/13/88/42/204138842.db2.gz XFLBUWGBNRNFRL-UHFFFAOYSA-N 0 1 363.182 2.602 50 5 FFBAMN O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000004995009 204182820 /nfs/dbraw/zinc/18/28/20/204182820.db2.gz BQZDVZXYLMCOBV-FPYGCLRLSA-N 0 1 361.354 2.966 50 5 FFBAMN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(C(C)C)n[nH]1 ZINC000013143752 506930064 /nfs/dbraw/zinc/93/00/64/506930064.db2.gz NPBPUOZRGIHVOB-UHFFFAOYSA-N 0 1 351.388 2.576 50 5 FFBAMN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[nH]c(C(C)C)n1 ZINC000013143752 506930073 /nfs/dbraw/zinc/93/00/73/506930073.db2.gz NPBPUOZRGIHVOB-UHFFFAOYSA-N 0 1 351.388 2.576 50 5 FFBAMN O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)[C@H]1CC1[N+](=O)[O-] ZINC000048331443 205158240 /nfs/dbraw/zinc/15/82/40/205158240.db2.gz JKLXBYNPXNNMMT-ROUUACIJSA-N 0 1 362.389 2.821 50 5 FFBAMN COc1cc(CN2CCN(c3ccc(C)cc3)CC2)cc([N+](=O)[O-])c1O ZINC000004980247 506411597 /nfs/dbraw/zinc/41/15/97/506411597.db2.gz IXDVAXNWWNGSIG-UHFFFAOYSA-N 0 1 357.410 2.940 50 5 FFBAMN O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)[C@@H]1CC1[N+](=O)[O-] ZINC000048331442 205157619 /nfs/dbraw/zinc/15/76/19/205157619.db2.gz JKLXBYNPXNNMMT-MSOLQXFVSA-N 0 1 362.389 2.821 50 5 FFBAMN Cc1c(CN2CCC[C@@H](C(=O)Nc3nncs3)C2)cccc1[N+](=O)[O-] ZINC000058167528 205252522 /nfs/dbraw/zinc/25/25/22/205252522.db2.gz HPLOFAJWRRHXMX-CYBMUJFWSA-N 0 1 361.427 2.605 50 5 FFBAMN Cc1nc(CN(C)C(=O)NC[C@H]2CCCO2)[nH]c1-c1cccc([N+](=O)[O-])c1 ZINC000095456167 508186491 /nfs/dbraw/zinc/18/64/91/508186491.db2.gz UMJBZQYJFSYICD-OAHLLOKOSA-N 0 1 373.413 2.614 50 5 FFBAMN COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2O)cc1 ZINC000004981492 204182509 /nfs/dbraw/zinc/18/25/09/204182509.db2.gz LMSJYWVQFOVVCM-RUDMXATFSA-N 0 1 373.390 2.835 50 5 FFBAMN CC[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc([O-])ccc2[N+](=O)[O-])N3)C1 ZINC000006594381 204256147 /nfs/dbraw/zinc/25/61/47/204256147.db2.gz SVVGNZYPGCJDLE-OAHLLOKOSA-N 0 1 374.422 2.594 50 5 FFBAMN O=[N+]([O-])c1cnc(Nc2cnn(Cc3ccccc3)c2)nc1NC1CC1 ZINC000052488610 205186011 /nfs/dbraw/zinc/18/60/11/205186011.db2.gz OEIFDKANHBEYJR-UHFFFAOYSA-N 0 1 351.370 2.948 50 5 FFBAMN O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000103608104 206234107 /nfs/dbraw/zinc/23/41/07/206234107.db2.gz TXQJNUPPOMOQKK-ZFWWWQNUSA-N 0 1 371.736 2.541 50 5 FFBAMN O=[N+]([O-])c1ccc(N2CCN(CCc3ccncc3)CC2)c2ccncc21 ZINC000008726726 506664407 /nfs/dbraw/zinc/66/44/07/506664407.db2.gz PHMKBBMMLLCRHC-UHFFFAOYSA-N 0 1 363.421 2.903 50 5 FFBAMN CCOC(=O)CC[C@@H]1CCCN(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)C1 ZINC000095973230 508199903 /nfs/dbraw/zinc/19/99/03/508199903.db2.gz BHZCRWPGRJCGJZ-LBPRGKRZSA-N 0 1 374.397 2.667 50 5 FFBAMN Cc1ccc(N2C(=O)[C@H]3C(c4ccc([N+](=O)[O-])cc4)=NOC3=C2[O-])c(C)c1 ZINC000103945269 206235369 /nfs/dbraw/zinc/23/53/69/206235369.db2.gz PEODFDAIUIXEHI-DOTOQJQBSA-N 0 1 365.345 2.504 50 5 FFBAMN Cc1ccc(N2C(=O)C3ON=C(c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)c(C)c1 ZINC000103945269 206235372 /nfs/dbraw/zinc/23/53/72/206235372.db2.gz PEODFDAIUIXEHI-DOTOQJQBSA-N 0 1 365.345 2.504 50 5 FFBAMN O=C(c1ccc(O)c(Cl)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000048355201 136123519 /nfs/dbraw/zinc/12/35/19/136123519.db2.gz GBCJZEOANSHSJD-UHFFFAOYSA-N 0 1 361.785 2.916 50 5 FFBAMN Cc1ccc(C(=O)Nc2ccccc2N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000004757888 506393137 /nfs/dbraw/zinc/39/31/37/506393137.db2.gz SKTSTCFWDPIURZ-UHFFFAOYSA-N 0 1 354.410 2.907 50 5 FFBAMN O=C1OC=C2Nc3cc4c(cc3[C@@H](c3ccccc3[N+](=O)[O-])C12)OCO4 ZINC000004052197 204119121 /nfs/dbraw/zinc/11/91/21/204119121.db2.gz HQXKDBWLBLPDJV-MRXNPFEDSA-N 0 1 352.302 2.692 50 5 FFBAMN O=C(Nc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccncc2)CC1 ZINC000047322960 206080852 /nfs/dbraw/zinc/08/08/52/206080852.db2.gz DKIULFLKFBPYDX-UHFFFAOYSA-N 0 1 355.398 2.776 50 5 FFBAMN CC(C)OC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003947409 206165236 /nfs/dbraw/zinc/16/52/36/206165236.db2.gz VSONEXZIURGMNX-UHFFFAOYSA-N 0 1 364.379 2.961 50 5 FFBAMN O=C(Nc1ccccn1)C1CCN(CCOc2ccccc2[N+](=O)[O-])CC1 ZINC000052829340 206222170 /nfs/dbraw/zinc/22/21/70/206222170.db2.gz KELRJZWDHMSUMT-UHFFFAOYSA-N 0 1 370.409 2.719 50 5 FFBAMN O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ncc([N+](=O)[O-])s1 ZINC000010231582 207297629 /nfs/dbraw/zinc/29/76/29/207297629.db2.gz QFQSSZDCDSJDPC-UHFFFAOYSA-N 0 1 362.396 2.567 50 5 FFBAMN CCCOC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005898456 209505429 /nfs/dbraw/zinc/50/54/29/209505429.db2.gz HSJCWVDFTCHDGQ-UHFFFAOYSA-N 0 1 364.379 2.962 50 5 FFBAMN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(OC)c1 ZINC000005652749 209447698 /nfs/dbraw/zinc/44/76/98/209447698.db2.gz LRMNXCWUIPZJJY-UHFFFAOYSA-N 0 1 352.368 2.721 50 5 FFBAMN COc1ccc(C(=O)C=C(O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1 ZINC000101354921 209224277 /nfs/dbraw/zinc/22/42/77/209224277.db2.gz JOMDZBIQDVFSGX-UHFFFAOYSA-N 0 1 356.334 2.692 50 5 FFBAMN COC(=O)c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl ZINC000001074018 219365425 /nfs/dbraw/zinc/36/54/25/219365425.db2.gz OSXZYMWRINDRCS-UHFFFAOYSA-N 0 1 370.770 2.836 50 5 FFBAMN COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004973910 506411448 /nfs/dbraw/zinc/41/14/48/506411448.db2.gz CUTSJFYTNBXGGV-UHFFFAOYSA-N 0 1 370.770 2.836 50 5 FFBAMN O=C(NC[C@H]1CCN(c2ccccc2)C1)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000027840286 507688632 /nfs/dbraw/zinc/68/86/32/507688632.db2.gz UQTGBUCWAVRUEW-CYBMUJFWSA-N 0 1 365.393 2.727 50 5 FFBAMN O=C1C2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000103529699 209254016 /nfs/dbraw/zinc/25/40/16/209254016.db2.gz GHCHCBRODQXBLY-DZGCQCFKSA-N 0 1 371.736 2.541 50 5 FFBAMN COC(=O)c1cnc(Sc2nc(-c3ccccc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000004394891 207017907 /nfs/dbraw/zinc/01/79/07/207017907.db2.gz WFVVSHOGMMYCPI-UHFFFAOYSA-N 0 1 357.351 2.713 50 5 FFBAMN O=C1OC=C2Nc3cc4c(cc3[C@H](c3ccccc3[N+](=O)[O-])C12)OCO4 ZINC000004052198 506357577 /nfs/dbraw/zinc/35/75/77/506357577.db2.gz HQXKDBWLBLPDJV-INIZCTEOSA-N 0 1 352.302 2.692 50 5 FFBAMN C[C@@H]1CN(Cc2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)C[C@H](C)O1 ZINC000040087724 506465222 /nfs/dbraw/zinc/46/52/22/506465222.db2.gz HFULFTGERPYOLH-OKILXGFUSA-N 0 1 373.409 2.727 50 5 FFBAMN O=C1C2ON=C(c3ccccc3Cl)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000103539526 508317580 /nfs/dbraw/zinc/31/75/80/508317580.db2.gz VFNIMOBWDOSCKR-DZGCQCFKSA-N 0 1 371.736 2.541 50 5 FFBAMN C[N@H+]1CCN(CCCNc2ccc([N+](=O)[O-])cn2)[C@@H](c2ccccc2)C1 ZINC000229555620 509426092 /nfs/dbraw/zinc/42/60/92/509426092.db2.gz KMJRGIFWQPGJOH-GOSISDBHSA-N 0 1 355.442 2.781 50 5 FFBAMN O=[N+]([O-])c1ccc(N2CCN(C[C@@H](O)c3ccc4cc[nH]c4c3)CC2)cc1 ZINC000020287175 527362140 /nfs/dbraw/zinc/36/21/40/527362140.db2.gz CLDDEZIDIUUKQS-HXUWFJFHSA-N 0 1 366.421 2.932 50 5 FFBAMN COc1ccccc1C(=O)C=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000101354831 209224366 /nfs/dbraw/zinc/22/43/66/209224366.db2.gz ZBFVZWBYKCNNSJ-UHFFFAOYSA-N 0 1 356.334 2.692 50 5 FFBAMN CCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004598016 207030447 /nfs/dbraw/zinc/03/04/47/207030447.db2.gz XXRODLHIWLMQOX-OAHLLOKOSA-N 0 1 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COc1cc2c(cc1OC)[C@H](c1ccccc1[N+](=O)[O-])C1C(=O)OC=C1N2 ZINC000004052202 506356556 /nfs/dbraw/zinc/35/65/56/506356556.db2.gz YDHPPZOOSRLYLB-KRWDZBQOSA-N 0 1 368.345 2.980 50 5 FFBAMN Cc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1[N+](=O)[O-] ZINC000004122531 506360464 /nfs/dbraw/zinc/36/04/64/506360464.db2.gz UTPLBJLDGAGNNO-UHFFFAOYSA-N 0 1 354.410 2.907 50 5 FFBAMN O=C(CN1CCCCC1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004819321 506397694 /nfs/dbraw/zinc/39/76/94/506397694.db2.gz CDWTZCFBIWLOJP-UHFFFAOYSA-N 0 1 374.363 2.628 50 5 FFBAMN COc1ccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1 ZINC000005126969 506424811 /nfs/dbraw/zinc/42/48/11/506424811.db2.gz KLVPXXMYWFGADZ-UHFFFAOYSA-N 0 1 352.368 2.721 50 5 FFBAMN O=C(Nc1nc2ccccc2[nH]1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000006971241 506522167 /nfs/dbraw/zinc/52/21/67/506522167.db2.gz XLKURYJTCZMIBE-UHFFFAOYSA-N 0 1 351.366 2.746 50 5 FFBAMN C[C@H](Nc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000019680961 507190194 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FFBAMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3c[nH]nc3c2)ccc1Cl ZINC000006610866 506491099 /nfs/dbraw/zinc/49/10/99/506491099.db2.gz CCANOLSUXWJKHW-UHFFFAOYSA-N 0 1 352.759 2.925 50 5 FFBAMN CCCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(N)cc1 ZINC000002187199 506273290 /nfs/dbraw/zinc/27/32/90/506273290.db2.gz FAFWQJRCSNBWLH-UHFFFAOYSA-N 0 1 351.384 2.767 50 5 FFBAMN COC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1Cl ZINC000005050128 506417309 /nfs/dbraw/zinc/41/73/09/506417309.db2.gz VCVROCUDOHHQBR-UHFFFAOYSA-N 0 1 370.770 2.836 50 5 FFBAMN O=C1C[C@@H](c2ccccc2)N(CCOc2ccccc2[N+](=O)[O-])CCN1 ZINC000052836906 221040722 /nfs/dbraw/zinc/04/07/22/221040722.db2.gz JZVNSHHLWRYDDP-KRWDZBQOSA-N 0 1 355.394 2.537 50 5 FFBAMN Cc1cc(C(=O)Nc2ccccc2N2CCN(C)CC2)ccc1[N+](=O)[O-] ZINC000004758196 506393865 /nfs/dbraw/zinc/39/38/65/506393865.db2.gz LLTSVBSOIUAWGU-UHFFFAOYSA-N 0 1 354.410 2.907 50 5 FFBAMN O=C(CN1CCCC1)NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004819284 506397062 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FFBAMN O=C(N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1)[C@H]1CC1[N+](=O)[O-] ZINC000106527182 222386084 /nfs/dbraw/zinc/38/60/84/222386084.db2.gz NPTGIHFGCGXZJM-YXJHDRRASA-N 0 1 368.368 2.698 50 5 FFBAMN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(C(C)C)n[nH]1 ZINC000005862163 506459922 /nfs/dbraw/zinc/45/99/22/506459922.db2.gz VKCKRUGCNLMNSR-UHFFFAOYSA-N 0 1 351.388 2.576 50 5 FFBAMN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[nH]c(C(C)C)n1 ZINC000005862163 506459929 /nfs/dbraw/zinc/45/99/29/506459929.db2.gz VKCKRUGCNLMNSR-UHFFFAOYSA-N 0 1 351.388 2.576 50 5 FFBAMN O=C(Nc1nnc(-c2cccnc2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000009357333 506693277 /nfs/dbraw/zinc/69/32/77/506693277.db2.gz NJQPEMGIOPDTEE-UHFFFAOYSA-N 0 1 372.322 2.669 50 5 FFBAMN O=C1[C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000103529690 222339031 /nfs/dbraw/zinc/33/90/31/222339031.db2.gz GHCHCBRODQXBLY-ZFWWWQNUSA-N 0 1 371.736 2.541 50 5 FFBAMN CC(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1 ZINC000003016605 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