smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(-n2cc(O)nc2SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000032895058 556514694 /nfs/dbraw/zinc/51/46/94/556514694.db2.gz NUWKWNDIXXCHNR-UHFFFAOYSA-N 0 3 434.861 3.331 50 5 IGBAHN Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccncc2)cc1 ZINC000245246102 569501042 /nfs/dbraw/zinc/50/10/42/569501042.db2.gz IKDDKLDLWXZRND-NJDAHSKKSA-N 0 3 430.420 3.349 50 5 IGBAHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccncc4)[C@H]3C2=O)cc1 ZINC000245246102 569501043 /nfs/dbraw/zinc/50/10/43/569501043.db2.gz IKDDKLDLWXZRND-NJDAHSKKSA-N 0 3 430.420 3.349 50 5 IGBAHN CCc1ccc([C@@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])N(C)C)cc1 ZINC000012755133 524029931 /nfs/dbraw/zinc/02/99/31/524029931.db2.gz KSCRKGKWSAEGAO-QGZVFWFLSA-N 0 3 431.489 3.216 50 5 IGBAHN O=C(CC1C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3n21)Nc1ccccc1[N+](=O)[O-] ZINC000023382224 557352185 /nfs/dbraw/zinc/35/21/85/557352185.db2.gz PTPWDUHSXCPFEJ-AUUYWEPGSA-N 0 3 435.440 3.040 50 5 IGBAHN O=C(CC1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21)Nc1cccc([N+](=O)[O-])c1 ZINC000023411683 557352913 /nfs/dbraw/zinc/35/29/13/557352913.db2.gz APVFFQONCZVKSM-HXUWFJFHSA-N 0 3 442.435 3.456 50 5 IGBAHN O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCNCC2)ccc1[N+](=O)[O-] ZINC000009720915 132327520 /nfs/dbraw/zinc/32/75/20/132327520.db2.gz CJAXAPRIOOSYGP-UHFFFAOYSA-N 0 3 427.464 3.371 50 5 IGBAHN O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1cc(N2CCNCC2)ccc1[N+](=O)[O-] ZINC000263639741 557339964 /nfs/dbraw/zinc/33/99/64/557339964.db2.gz GWDPWPHUQDDCEQ-UHFFFAOYSA-N 0 3 443.813 3.002 50 5 IGBAHN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC1CCN(Cc2ccccc2)CC1 ZINC000009612788 569552901 /nfs/dbraw/zinc/55/29/01/569552901.db2.gz AAQVDXUPGOMRIO-UHFFFAOYSA-N 0 3 444.557 3.456 50 5 IGBAHN Cc1ccc(CN2CCCN(c3ccc(S(=O)(=O)NC(C)C)cc3[N+](=O)[O-])CC2)cc1 ZINC000009834399 569570586 /nfs/dbraw/zinc/57/05/86/569570586.db2.gz KYEUBSQOGJTEPL-UHFFFAOYSA-N 0 3 446.573 3.302 50 5 IGBAHN C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)N[C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O ZINC000097032897 556979136 /nfs/dbraw/zinc/97/91/36/556979136.db2.gz ZGKWRZXILZGFOV-SGTLLEGYSA-N 0 3 434.855 3.500 50 5 IGBAHN O=C(CC1C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3n21)Nc1ccccc1[N+](=O)[O-] ZINC000023382227 557352098 /nfs/dbraw/zinc/35/20/98/557352098.db2.gz PTPWDUHSXCPFEJ-KUHUBIRLSA-N 0 3 435.440 3.040 50 5 IGBAHN CCN(CC)[C@@H](CNC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1)c1cccc(OC)c1 ZINC000022700681 520837435 /nfs/dbraw/zinc/83/74/35/520837435.db2.gz NERWAQMIYCGRPN-QFIPXVFZSA-N 0 3 444.532 3.475 50 5 IGBAHN CCc1ccc([C@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])N(C)C)cc1 ZINC000012755139 524048767 /nfs/dbraw/zinc/04/87/67/524048767.db2.gz KSCRKGKWSAEGAO-KRWDZBQOSA-N 0 3 431.489 3.216 50 5 IGBAHN CCN(CC)[C@H](CNC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1)c1cccc(OC)c1 ZINC000022700683 520867413 /nfs/dbraw/zinc/86/74/13/520867413.db2.gz NERWAQMIYCGRPN-JOCHJYFZSA-N 0 3 444.532 3.475 50 5 IGBAHN CN(C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000011615410 557211458 /nfs/dbraw/zinc/21/14/58/557211458.db2.gz GCZABSYAXSQLMG-IBGZPJMESA-N 0 3 425.416 3.337 50 5 IGBAHN COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)N(CCCN(C)C)C1=O ZINC000008856342 569479773 /nfs/dbraw/zinc/47/97/73/569479773.db2.gz QRKNGJHHCUMDAH-FQEVSTJZSA-N 0 3 437.452 3.207 50 5 IGBAHN CN1CCCN(c2ccc(CNC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cn2)CC1 ZINC000040152040 569493369 /nfs/dbraw/zinc/49/33/69/569493369.db2.gz QAPFRDTWAJKWLR-UHFFFAOYSA-N 0 3 425.514 3.276 50 5 IGBAHN O=C(CC1C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3n21)Nc1ccc([N+](=O)[O-])cc1 ZINC000023411251 557352847 /nfs/dbraw/zinc/35/28/47/557352847.db2.gz DLSVXLIMKNJFIX-QFBILLFUSA-N 0 3 435.440 3.040 50 5 IGBAHN CN(C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000011615411 557211524 /nfs/dbraw/zinc/21/15/24/557211524.db2.gz GCZABSYAXSQLMG-LJQANCHMSA-N 0 3 425.416 3.337 50 5 IGBAHN O=C(CC1C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3n21)Nc1ccc([N+](=O)[O-])cc1 ZINC000023411256 557352744 /nfs/dbraw/zinc/35/27/44/557352744.db2.gz DLSVXLIMKNJFIX-VQIMIIECSA-N 0 3 435.440 3.040 50 5 IGBAHN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N(CCCN(C)C)C1=O ZINC000008856341 569479792 /nfs/dbraw/zinc/47/97/92/569479792.db2.gz QRKNGJHHCUMDAH-HXUWFJFHSA-N 0 3 437.452 3.207 50 5 IGBAHN C[C@H]1CN(C2CC2)C[C@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000107361827 557535737 /nfs/dbraw/zinc/53/57/37/557535737.db2.gz ZBCCQWRJRFLURP-SUMWQHHRSA-N 0 3 440.466 3.429 50 5 IGBAHN CCc1cc(N2CCC(N(C)CC(=O)NC(C)C)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000089282890 568917968 /nfs/dbraw/zinc/91/79/68/568917968.db2.gz VKNKHNVBEMEBCT-UHFFFAOYSA-N 0 3 440.548 3.039 50 5 IGBAHN CCN(CC)C[C@@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1 ZINC000040012945 569482548 /nfs/dbraw/zinc/48/25/48/569482548.db2.gz HOYAHOMWHWLAGI-LJQANCHMSA-N 0 3 440.500 3.482 50 5 IGBAHN CN(C)CCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000012923188 521775227 /nfs/dbraw/zinc/77/52/27/521775227.db2.gz YJCRCVXXCZRLKS-LTGZKZEYSA-N 0 3 448.479 3.304 50 5 IGBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000102707719 557367227 /nfs/dbraw/zinc/36/72/27/557367227.db2.gz WBDAZJPYKCQBNH-PCCBWWKXSA-N 0 3 431.404 3.352 50 5 IGBAHN C[C@H]1CN(C2CC2)C[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000084714550 568800277 /nfs/dbraw/zinc/80/02/77/568800277.db2.gz ZBCCQWRJRFLURP-GUYCJALGSA-N 0 3 440.466 3.429 50 5 IGBAHN CN(C(=O)CNC(C)(C)COc1ncccc1Br)c1ccc([N+](=O)[O-])cc1 ZINC000095456049 569368655 /nfs/dbraw/zinc/36/86/55/569368655.db2.gz QBVQUKRIYLJVPC-UHFFFAOYSA-N 0 3 437.294 3.162 50 5 IGBAHN CCN1CCN(Cc2ccccc2CNC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000040151566 569493322 /nfs/dbraw/zinc/49/33/22/569493322.db2.gz JZUCWENSKMJILB-UHFFFAOYSA-N 0 3 427.505 3.063 50 5 IGBAHN O=C(CC1C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3n21)Nc1ccccc1[N+](=O)[O-] ZINC000023382221 527151178 /nfs/dbraw/zinc/15/11/78/527151178.db2.gz PTPWDUHSXCPFEJ-LIRRHRJNSA-N 0 3 435.440 3.040 50 5 IGBAHN CC[C@@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000032829947 556416779 /nfs/dbraw/zinc/41/67/79/556416779.db2.gz JAYFXFIAIYZXJL-NRFANRHFSA-N 0 3 438.528 3.316 50 5 IGBAHN CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000011565770 557200204 /nfs/dbraw/zinc/20/02/04/557200204.db2.gz XGUIENOVRZQKND-UHFFFAOYSA-N 0 3 430.417 3.254 50 5 IGBAHN O=C(CC1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1ccccc1[N+](=O)[O-] ZINC000020103548 569333839 /nfs/dbraw/zinc/33/38/39/569333839.db2.gz LGYRVEIOFODPMV-HXUWFJFHSA-N 0 3 442.435 3.456 50 5 IGBAHN C[C@@H]1CN(C2CC2)C[C@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000242324414 569212230 /nfs/dbraw/zinc/21/22/30/569212230.db2.gz ZBCCQWRJRFLURP-CXAGYDPISA-N 0 3 440.466 3.429 50 5 IGBAHN O=C(CC1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1cccc([N+](=O)[O-])c1 ZINC000030902147 569450801 /nfs/dbraw/zinc/45/08/01/569450801.db2.gz VDUCHJADHZJDLG-FQEVSTJZSA-N 0 3 442.435 3.456 50 5 IGBAHN O=C(CC1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1ccc([N+](=O)[O-])cc1 ZINC000023411272 527100671 /nfs/dbraw/zinc/10/06/71/527100671.db2.gz REZGKVRWSNLLFE-HXUWFJFHSA-N 0 3 442.435 3.456 50 5 IGBAHN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NCCCNc3ccncc3)c([N+](=O)[O-])c2)C1 ZINC000072278770 556460708 /nfs/dbraw/zinc/46/07/08/556460708.db2.gz IHMFHXHUEYOFLM-MRXNPFEDSA-N 0 3 433.534 3.325 50 5 IGBAHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccncc4)[C@@H]3C2=O)cc1 ZINC000102757035 557384101 /nfs/dbraw/zinc/38/41/01/557384101.db2.gz IKDDKLDLWXZRND-PCCBWWKXSA-N 0 3 430.420 3.349 50 5 IGBAHN C[C@@H]1CN(C2CC2)C[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000084714547 568800197 /nfs/dbraw/zinc/80/01/97/568800197.db2.gz ZBCCQWRJRFLURP-DYVFJYSZSA-N 0 3 440.466 3.429 50 5 IGBAHN CCN(CC)C[C@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1 ZINC000040012944 569482591 /nfs/dbraw/zinc/48/25/91/569482591.db2.gz HOYAHOMWHWLAGI-IBGZPJMESA-N 0 3 440.500 3.482 50 5 IGBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013659156 556707766 /nfs/dbraw/zinc/70/77/66/556707766.db2.gz HELTVISIBNMGKY-NJDAHSKKSA-N 0 3 431.404 3.352 50 5 IGBAHN Cc1c(I)cc([N+](=O)[O-])cc1C(=O)NCCN1CCCCCC1 ZINC000225761793 569408377 /nfs/dbraw/zinc/40/83/77/569408377.db2.gz YQLMZEQCDGROBY-UHFFFAOYSA-N 0 3 431.274 3.114 50 5 IGBAHN O=C(CC1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21)Nc1ccccc1[N+](=O)[O-] ZINC000023411321 527152404 /nfs/dbraw/zinc/15/24/04/527152404.db2.gz FADJKTMUTREEAW-FQEVSTJZSA-N 0 3 442.435 3.456 50 5 IGBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137377772 568821368 /nfs/dbraw/zinc/82/13/68/568821368.db2.gz HELTVISIBNMGKY-PWRODBHTSA-N 0 3 431.404 3.352 50 5 IGBAHN O=C(CC1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1cccc([N+](=O)[O-])c1 ZINC000030902145 569450773 /nfs/dbraw/zinc/45/07/73/569450773.db2.gz VDUCHJADHZJDLG-HXUWFJFHSA-N 0 3 442.435 3.456 50 5 IGBAHN CC[C@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])N1CCc2ccccc2C1 ZINC000032829952 556416807 /nfs/dbraw/zinc/41/68/07/556416807.db2.gz JAYFXFIAIYZXJL-OAQYLSRUSA-N 0 3 438.528 3.316 50 5 IGBAHN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCCN(Cc2ccccc2)CC1 ZINC000040017424 569482659 /nfs/dbraw/zinc/48/26/59/569482659.db2.gz QESLYIICLVOUHP-UHFFFAOYSA-N 0 3 438.484 3.017 50 5 IGBAHN C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O ZINC000097032896 556979200 /nfs/dbraw/zinc/97/92/00/556979200.db2.gz ZGKWRZXILZGFOV-KZULUSFZSA-N 0 3 434.855 3.500 50 5 IGBAHN C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)N[C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O ZINC000097032898 556979241 /nfs/dbraw/zinc/97/92/41/556979241.db2.gz ZGKWRZXILZGFOV-XIKOKIGWSA-N 0 3 434.855 3.500 50 5 IGBAHN C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O ZINC000097032895 556979247 /nfs/dbraw/zinc/97/92/47/556979247.db2.gz ZGKWRZXILZGFOV-KPZWWZAWSA-N 0 3 434.855 3.500 50 5 IGBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000102707717 557367127 /nfs/dbraw/zinc/36/71/27/557367127.db2.gz WBDAZJPYKCQBNH-PWRODBHTSA-N 0 3 431.404 3.352 50 5 IGBAHN C[C@H]1CCCN(S(=O)(=O)c2ccc(NCCCNc3ccncc3)c([N+](=O)[O-])c2)C1 ZINC000072278771 556460543 /nfs/dbraw/zinc/46/05/43/556460543.db2.gz IHMFHXHUEYOFLM-INIZCTEOSA-N 0 3 433.534 3.325 50 5 IGBAHN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)N1C[C@@H](O)[C@@H](N2CCCC2)C1 ZINC000072308548 556565280 /nfs/dbraw/zinc/56/52/80/556565280.db2.gz NHDLJRIDYZMCNR-HBMCJLEFSA-N 0 3 444.919 3.069 50 5 IGBAHN O=C(CC1C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3n21)Nc1ccccc1[N+](=O)[O-] ZINC000023382218 557352167 /nfs/dbraw/zinc/35/21/67/557352167.db2.gz PTPWDUHSXCPFEJ-IFXJQAMLSA-N 0 3 435.440 3.040 50 5 IGBAHN O=c1c2c3nc4ccccc4nc3n(CCN3CCCCC3)c2ncn1Cc1ccco1 ZINC000002252556 569214255 /nfs/dbraw/zinc/21/42/55/569214255.db2.gz YMJUHEKKPLROJC-UHFFFAOYSA-N 0 3 428.496 3.422 50 5 IGBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013659159 556707784 /nfs/dbraw/zinc/70/77/84/556707784.db2.gz HELTVISIBNMGKY-QHAWAJNXSA-N 0 3 431.404 3.352 50 5 IGBAHN O=C(CC1C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3n21)Nc1ccc([N+](=O)[O-])cc1 ZINC000023411257 557352773 /nfs/dbraw/zinc/35/27/73/557352773.db2.gz DLSVXLIMKNJFIX-APWZRJJASA-N 0 3 435.440 3.040 50 5 IGBAHN O=C(CC1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1ccc([N+](=O)[O-])cc1 ZINC000023411275 557352805 /nfs/dbraw/zinc/35/28/05/557352805.db2.gz REZGKVRWSNLLFE-FQEVSTJZSA-N 0 3 442.435 3.456 50 5 IGBAHN O=C(CC1C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3n21)Nc1ccc([N+](=O)[O-])cc1 ZINC000023411253 557352900 /nfs/dbraw/zinc/35/29/00/557352900.db2.gz DLSVXLIMKNJFIX-LPHOPBHVSA-N 0 3 435.440 3.040 50 5 IGBAHN COc1ccc(NC(=O)CCN2CCC[C@@H](C(=O)Nc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000026340948 568877041 /nfs/dbraw/zinc/87/70/41/568877041.db2.gz CVZPURJKJCEVOS-MRXNPFEDSA-N 0 3 426.473 3.283 50 5 IGBAHN CN(C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000011615407 569302655 /nfs/dbraw/zinc/30/26/55/569302655.db2.gz QDURZNYHJSETFF-LJQANCHMSA-N 0 3 425.416 3.337 50 5 IGBAHN CCOC(=O)c1cc(C(=O)NC2CCN(Cc3cccc(OC)c3)CC2)cc([N+](=O)[O-])c1 ZINC000040157500 569494298 /nfs/dbraw/zinc/49/42/98/569494298.db2.gz CAYKIIRKWNHMSJ-UHFFFAOYSA-N 0 3 441.484 3.175 50 5 IGBAHN COc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N(C)C)cc1 ZINC000015168963 568731909 /nfs/dbraw/zinc/73/19/09/568731909.db2.gz BOQDGXLETFSVOT-OAQYLSRUSA-N 0 3 448.545 3.103 50 5 IGBAHN COc1ccc(NC(=O)CCN2CCC[C@H](C(=O)Nc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000026340951 568877121 /nfs/dbraw/zinc/87/71/21/568877121.db2.gz CVZPURJKJCEVOS-INIZCTEOSA-N 0 3 426.473 3.283 50 5 IGBAHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccncc4)[C@@H]3C2=O)cc1 ZINC000229916825 556406606 /nfs/dbraw/zinc/40/66/06/556406606.db2.gz IKDDKLDLWXZRND-PWRODBHTSA-N 0 3 430.420 3.349 50 5 IGBAHN CN(C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000011615406 569302573 /nfs/dbraw/zinc/30/25/73/569302573.db2.gz QDURZNYHJSETFF-IBGZPJMESA-N 0 3 425.416 3.337 50 5 IGBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000013659489 556707755 /nfs/dbraw/zinc/70/77/55/556707755.db2.gz WBDAZJPYKCQBNH-QHAWAJNXSA-N 0 3 431.404 3.352 50 5 IGBAHN O=C(CC1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21)Nc1cccc([N+](=O)[O-])c1 ZINC000023411686 557353191 /nfs/dbraw/zinc/35/31/91/557353191.db2.gz APVFFQONCZVKSM-FQEVSTJZSA-N 0 3 442.435 3.456 50 5 IGBAHN CN(C)CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000002677486 562929772 /nfs/dbraw/zinc/92/97/72/562929772.db2.gz YJCRCVXXCZRLKS-PGMHBOJBSA-N 0 3 448.479 3.304 50 5 IGBAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000138266095 568943624 /nfs/dbraw/zinc/94/36/24/568943624.db2.gz HELTVISIBNMGKY-PCCBWWKXSA-N 0 3 431.404 3.352 50 5 IGBAHN O=C(CC1C(=O)N(Cc2ccccn2)c2nc3ccccc3n21)Nc1ccccc1[N+](=O)[O-] ZINC000020103551 569333999 /nfs/dbraw/zinc/33/39/99/569333999.db2.gz LGYRVEIOFODPMV-FQEVSTJZSA-N 0 3 442.435 3.456 50 5 IGBAHN COc1ccccc1-n1c(O)c2c(-c3ccc([N+](=O)[O-])cc3)nn(-c3ccccc3)c2c1O ZINC000100943214 557203095 /nfs/dbraw/zinc/20/30/95/557203095.db2.gz DLMALLWDACOCFI-UNMCSNQZSA-N 0 3 442.431 3.386 50 5 IGBAHN COc1ccc([C@H](CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N(C)C)cc1 ZINC000015168965 568731890 /nfs/dbraw/zinc/73/18/90/568731890.db2.gz BOQDGXLETFSVOT-NRFANRHFSA-N 0 3 448.545 3.103 50 5 IGBAHN COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCC2)c(OC)c1 ZINC000020154996 569353698 /nfs/dbraw/zinc/35/36/98/569353698.db2.gz MIOCKAKBUHXOOQ-UHFFFAOYSA-N 0 3 442.472 3.335 50 5 IGBAHN COc1ccccc1NC(=O)C1CCN(CCC(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000029909022 569438966 /nfs/dbraw/zinc/43/89/66/569438966.db2.gz HVKZIQFOCLHFRQ-UHFFFAOYSA-N 0 3 426.473 3.283 50 5 IGBAHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000013659487 556707811 /nfs/dbraw/zinc/70/78/11/556707811.db2.gz WBDAZJPYKCQBNH-NJDAHSKKSA-N 0 3 431.404 3.352 50 5 IGBAHN O=C(CC1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21)Nc1ccccc1[N+](=O)[O-] ZINC000023411318 557352879 /nfs/dbraw/zinc/35/28/79/557352879.db2.gz FADJKTMUTREEAW-HXUWFJFHSA-N 0 3 442.435 3.456 50 5 IGBAHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccncc4)[C@H]3C2=O)cc1 ZINC000102757037 557384311 /nfs/dbraw/zinc/38/43/11/557384311.db2.gz IKDDKLDLWXZRND-QHAWAJNXSA-N 0 3 430.420 3.349 50 5 IGBAHN O=c1c([N+](=O)[O-])c(N(CCN2CCCC2)Cc2ccc(Cl)cc2)nc2ccccn12 ZINC000084606510 568799096 /nfs/dbraw/zinc/79/90/96/568799096.db2.gz LLUHIWHBWKGKMJ-UHFFFAOYSA-N 0 3 427.892 3.359 50 5 IGBAHN