smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])/C(=C/c1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(F)cc2)o1 ZINC000033555270 821057479 /nfs/dbraw/zinc/05/74/79/821057479.db2.gz KRWNCPHNJLHXMQ-ZROIWOOFSA-N -1 0 387.348 4.002 50 5 GIBARM Cc1noc([N-]C(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)c1[N+](=O)[O-] ZINC000004350241 204041094 /nfs/dbraw/zinc/04/10/94/204041094.db2.gz PDFUGQXQJQWLBI-UHFFFAOYSA-N -1 0 397.174 4.414 50 5 GIBARM C[C@H](CC(=O)N[C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1 ZINC000004686335 204064544 /nfs/dbraw/zinc/06/45/44/204064544.db2.gz NKIXTFSBBHBTMU-PXAZEXFGSA-N -1 0 390.823 4.074 50 5 GIBARM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(SC(F)F)cc2)c1 ZINC000005525323 570625796 /nfs/dbraw/zinc/62/57/96/570625796.db2.gz MKVIUIMNCKOSKE-UHFFFAOYSA-N -1 0 394.808 4.364 50 5 GIBARM O=[N+]([O-])c1cc(S(=O)(=O)[O-])c(Nc2ccccc2)cc1Nc1ccccc1 ZINC000004048202 204025210 /nfs/dbraw/zinc/02/52/10/204025210.db2.gz CGWSXOLGHWONDQ-UHFFFAOYSA-N -1 0 385.401 4.329 50 5 GIBARM COc1cc2c(cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])oc1ccccc12 ZINC000004889215 204087573 /nfs/dbraw/zinc/08/75/73/204087573.db2.gz BENBONIYTWJQTA-UHFFFAOYSA-N -1 0 398.396 4.304 50 5 GIBARM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1Cl ZINC000004611355 204057060 /nfs/dbraw/zinc/05/70/60/204057060.db2.gz QVGUJLRZFOJKHY-UHFFFAOYSA-N -1 0 381.624 4.356 50 5 GIBARM O=C([O-])c1cc(-c2cccc(F)c2)nc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c21 ZINC000020492113 204723065 /nfs/dbraw/zinc/72/30/65/204723065.db2.gz WXEIAIAEJWZQJG-UHFFFAOYSA-N -1 0 378.319 4.037 50 5 GIBARM Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc(Cl)cc(Br)c1[O-] ZINC000079014415 570469125 /nfs/dbraw/zinc/46/91/25/570469125.db2.gz YKBPYEVGIQBISF-UHFFFAOYSA-N -1 0 385.601 4.277 50 5 GIBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000004699632 204065465 /nfs/dbraw/zinc/06/54/65/204065465.db2.gz FGNZPMZHJQHKTB-UHFFFAOYSA-N -1 0 380.731 4.068 50 5 GIBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(-c3nc4ccccc4o3)cc2)cc1 ZINC000000857564 570662281 /nfs/dbraw/zinc/66/22/81/570662281.db2.gz SYSQUGFVNFXIIT-UHFFFAOYSA-N -1 0 395.396 4.204 50 5 GIBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Cl)c(C(F)(F)F)c1 ZINC000000869536 570663765 /nfs/dbraw/zinc/66/37/65/570663765.db2.gz XHQJHTDNPQSCNV-UHFFFAOYSA-N -1 0 380.731 4.068 50 5 GIBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)[nH]1 ZINC000013943435 570883330 /nfs/dbraw/zinc/88/33/30/570883330.db2.gz LDNVABQMPPWPCZ-GQCTYLIASA-N -1 0 394.170 4.121 50 5 GIBARM CCc1ccc(-c2[nH]nc3nc(-c4cccc([N+](=O)[O-])c4)cc(C(=O)[O-])c32)cc1 ZINC000020492334 818623720 /nfs/dbraw/zinc/62/37/20/818623720.db2.gz WJRMGUXSPDKCCW-UHFFFAOYSA-N -1 0 388.383 4.461 50 5 GIBARM O=C([O-])c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003616451 204016099 /nfs/dbraw/zinc/01/60/99/204016099.db2.gz IKWFQXGEZRZQLT-UHFFFAOYSA-N -1 0 388.279 4.371 50 5 GIBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccccc2-c2ccccc2)c2nonc21 ZINC000004017568 204023820 /nfs/dbraw/zinc/02/38/20/204023820.db2.gz CWSNKMBMYLDPEB-UHFFFAOYSA-N -1 0 377.316 4.450 50 5 GIBARM O=C([O-])C[C@H](NC(=O)CCC1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl ZINC000004686819 204064230 /nfs/dbraw/zinc/06/42/30/204064230.db2.gz VCSIVGWPJHXVMI-INIZCTEOSA-N -1 0 382.844 4.241 50 5 GIBARM O=C(c1cccs1)N1N=C(c2cccs2)C[C@H]1c1ccc([N+](=O)[O-])c([O-])c1 ZINC000242273534 206128395 /nfs/dbraw/zinc/12/83/95/206128395.db2.gz YDNKHVHNBLVRDD-AWEZNQCLSA-N -1 0 399.453 4.415 50 5 GIBARM O=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1c1ccccc1Cl ZINC000036384512 570652038 /nfs/dbraw/zinc/65/20/38/570652038.db2.gz SSZUWCMRGZZOAZ-ZSOIEALJSA-N -1 0 376.777 4.195 50 5 GIBARM O=C([O-])c1ccccc1NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000002266414 817381805 /nfs/dbraw/zinc/38/18/05/817381805.db2.gz WBVRXGQLLWNFHD-UHFFFAOYSA-N -1 0 376.777 4.413 50 5 GIBARM Cn1ncc2c1nc1c(oc3cc(O)cc([O-])c31)c2-c1cc2ccccc2[nH]c1=O ZINC000409415519 231204613 /nfs/dbraw/zinc/20/46/13/231204613.db2.gz NIAXOKOORRVCBB-UHFFFAOYSA-N -1 0 398.378 4.200 50 5 GIBARM O=C([O-])c1ccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1 ZINC000004991106 204100786 /nfs/dbraw/zinc/10/07/86/204100786.db2.gz WRLAVTGPHSWRAE-UHFFFAOYSA-N -1 0 386.747 4.459 50 5 GIBARM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccccc2[N+](=O)[O-])C1 ZINC000006429609 204178736 /nfs/dbraw/zinc/17/87/36/204178736.db2.gz JDRLWPQIBOQCFC-RVDMUPIBSA-N -1 0 389.411 4.217 50 5 GIBARM O=C([O-])CCOc1ccc(C=C(Cl)c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 ZINC000051020705 205131579 /nfs/dbraw/zinc/13/15/79/205131579.db2.gz KZNPOXFXCCNJSJ-NTEUORMPSA-N -1 0 387.779 4.062 50 5 GIBARM O=c1[nH]c(C=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)nc([O-])c1[N+](=O)[O-] ZINC000016361421 570332431 /nfs/dbraw/zinc/33/24/31/570332431.db2.gz QLDIQSYEQLMWCZ-UTCJRWHESA-N -1 0 394.170 4.121 50 5 GIBARM O=C([O-])c1cc(-c2cccc(F)c2)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020492260 818623101 /nfs/dbraw/zinc/62/31/01/818623101.db2.gz MKGNWDGQWSIPBE-UHFFFAOYSA-N -1 0 378.319 4.037 50 5 GIBARM C[C@@H](CC(=O)N[C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1 ZINC000004686334 204064480 /nfs/dbraw/zinc/06/44/80/204064480.db2.gz NKIXTFSBBHBTMU-SJCJKPOMSA-N -1 0 390.823 4.074 50 5 GIBARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccccc1N1CCc2ccccc21 ZINC000032086521 204908923 /nfs/dbraw/zinc/90/89/23/204908923.db2.gz ZFHXHMGLHVCHKR-UHFFFAOYSA-N -1 0 395.440 4.090 50 5 GIBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[nH]1 ZINC000013943434 570883190 /nfs/dbraw/zinc/88/31/90/570883190.db2.gz FKVNNHZLWHYALF-GORDUTHDSA-N -1 0 394.170 4.121 50 5 GIBARM O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)cc1C(F)(F)F ZINC000008195583 818016743 /nfs/dbraw/zinc/01/67/43/818016743.db2.gz YDPANGLBLFAAHP-UHFFFAOYSA-N -1 0 398.721 4.207 50 5 GIBARM COc1cc2c(cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)oc1ccccc12 ZINC000004062830 204025006 /nfs/dbraw/zinc/02/50/06/204025006.db2.gz DOKFYALGHJFBTA-UHFFFAOYSA-N -1 0 398.396 4.304 50 5 GIBARM C[C@H](CC(=O)N[C@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1 ZINC000004625040 204058663 /nfs/dbraw/zinc/05/86/63/204058663.db2.gz NKIXTFSBBHBTMU-SJKOYZFVSA-N -1 0 390.823 4.074 50 5 GIBARM Cc1c(C(=O)N[C@H](CC(=O)[O-])c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-] ZINC000004689757 204064086 /nfs/dbraw/zinc/06/40/86/204064086.db2.gz MEFVZYJIERFYIM-QGZVFWFLSA-N -1 0 384.432 4.147 50 5 GIBARM O=C([O-])CC/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1nc2ccccc2s1 ZINC000005825173 204152654 /nfs/dbraw/zinc/15/26/54/204152654.db2.gz UMKNJXGNIBENEG-YRNVUSSQSA-N -1 0 398.396 4.339 50 5 GIBARM COc1ccc(-c2csc(-c3cc4cc([N+](=O)[O-])c([O-])cc4oc3=O)n2)cc1 ZINC000039383890 205040111 /nfs/dbraw/zinc/04/01/11/205040111.db2.gz ZPQPMBHGLZEJRR-UHFFFAOYSA-N -1 0 396.380 4.206 50 5 GIBARM CCOC(=O)c1cnc2c(C)c(C)ccc2c1Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000001916086 570448418 /nfs/dbraw/zinc/44/84/18/570448418.db2.gz VNGBEDDAGHQMBD-UHFFFAOYSA-N -1 0 381.388 4.386 50 5 GIBARM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)c1 ZINC000004786008 570989864 /nfs/dbraw/zinc/98/98/64/570989864.db2.gz OBXIQIPNKQMMFC-UHFFFAOYSA-N -1 0 381.624 4.356 50 5 GIBARM Cc1c(C(=O)N[C@@H](CC(=O)[O-])c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-] ZINC000004689756 204064793 /nfs/dbraw/zinc/06/47/93/204064793.db2.gz MEFVZYJIERFYIM-KRWDZBQOSA-N -1 0 384.432 4.147 50 5 GIBARM O=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1c1cccc(Cl)c1 ZINC000036047426 205003620 /nfs/dbraw/zinc/00/36/20/205003620.db2.gz GULSLYPKSDPZME-AUWJEWJLSA-N -1 0 376.777 4.195 50 5 GIBARM CC(=C\c1ccc([N+](=O)[O-])cc1)/C=C1\CO[C@H](c2oc([O-])c(C)c(=O)c2C)C1 ZINC000100088792 570263469 /nfs/dbraw/zinc/26/34/69/570263469.db2.gz PTRFPVQLWKAVMI-UVOZBEEISA-N -1 0 383.400 4.362 50 5 GIBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc3cc4ccccc4nc32)cc1 ZINC000004062837 570927609 /nfs/dbraw/zinc/92/76/09/570927609.db2.gz XHSSZAIYIRZAGA-UHFFFAOYSA-N -1 0 379.397 4.097 50 5 GIBARM O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(-c3ccccc3)cc2)c2nonc21 ZINC000004016547 817497246 /nfs/dbraw/zinc/49/72/46/817497246.db2.gz JSBYOAPFZJJBCG-UHFFFAOYSA-N -1 0 377.316 4.450 50 5 GIBARM Cc1ccc(-c2nc(CCNc3ccc(C(=O)[O-])cc3[N+](=O)[O-])cs2)cc1 ZINC000004051748 817499358 /nfs/dbraw/zinc/49/93/58/817499358.db2.gz NHODXUAGJYYEDY-UHFFFAOYSA-N -1 0 383.429 4.380 50 5 GIBARM O=C([N-]c1nnc(-c2ccc(Cl)cc2)o1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000004276149 817515994 /nfs/dbraw/zinc/51/59/94/817515994.db2.gz LTXCSLQIFYBVIT-UHFFFAOYSA-N -1 0 379.159 4.204 50 5 GIBARM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccccc2[N+](=O)[O-])C1 ZINC000040161457 821154263 /nfs/dbraw/zinc/15/42/63/821154263.db2.gz JDRLWPQIBOQCFC-PTNGSMBKSA-N -1 0 389.411 4.217 50 5 GIBARM Nc1ccccc1Sc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000001036301 206344567 /nfs/dbraw/zinc/34/45/67/206344567.db2.gz UBMAWPQLLCCKAM-UHFFFAOYSA-N -1 0 394.408 4.257 50 5 GIBARM O=C([O-])c1cc(-c2ccccc2F)nc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c21 ZINC000015677214 207054721 /nfs/dbraw/zinc/05/47/21/207054721.db2.gz GVISFJLCKKGELE-UHFFFAOYSA-N -1 0 378.319 4.037 50 5 GIBARM C[C@@H]1CCc2c3cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3oc2C1 ZINC000005091206 570415123 /nfs/dbraw/zinc/41/51/23/570415123.db2.gz AWOSPXXUNRKQNP-GFCCVEGCSA-N -1 0 386.429 4.267 50 5 GIBARM O=c1nc2n(-c3ccc(Cl)c(Cl)c3)c3cccc(Cl)c3cc-2c(=O)[n-]1 ZINC000002253712 817381272 /nfs/dbraw/zinc/38/12/72/817381272.db2.gz PDBRRTNYQLPEBB-UHFFFAOYSA-N -1 0 392.629 4.139 50 5 GIBARM CCC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2sc1=O ZINC000001233079 206369237 /nfs/dbraw/zinc/36/92/37/206369237.db2.gz VLLMCCMUNSUBRS-INIZCTEOSA-N -1 0 383.425 4.376 50 5 GIBARM O=[N+]([O-])c1ccc(Nc2ccccc2)c([N-]S(=O)(=O)c2ccccc2F)c1 ZINC000007051979 570772510 /nfs/dbraw/zinc/77/25/10/570772510.db2.gz QAGAFDNRMYTZOO-UHFFFAOYSA-N -1 0 387.392 4.278 50 5 GIBARM O=C([O-])CC/C(=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1nc2ccccc2s1 ZINC000033581599 206303300 /nfs/dbraw/zinc/30/33/00/206303300.db2.gz UMKNJXGNIBENEG-XFFZJAGNSA-N -1 0 398.396 4.339 50 5 GIBARM Cc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)cc3=O)n2)cc1 ZINC000100004616 208369419 /nfs/dbraw/zinc/36/94/19/208369419.db2.gz LHCMRWDANMWOSR-UHFFFAOYSA-N -1 0 378.413 4.168 50 5 GIBARM Cc1cc([O-])c(C2=Nc3ccccc3N[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1 ZINC000034654382 570342858 /nfs/dbraw/zinc/34/28/58/570342858.db2.gz LDYGOSJQDOTVGG-QGZVFWFLSA-N -1 0 391.383 4.240 50 5 GIBARM Cc1cccc2c(=O)c3c(O)cc(OCc4ccc(C(=O)[O-])cc4)cc3oc12 ZINC000020611802 818627319 /nfs/dbraw/zinc/62/73/19/818627319.db2.gz DXMMIWIPUFDPIY-UHFFFAOYSA-N -1 0 376.364 4.237 50 5 GIBARM CCc1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000020492227 207198707 /nfs/dbraw/zinc/19/87/07/207198707.db2.gz YQCAUNPENZFXPY-UHFFFAOYSA-N -1 0 388.383 4.461 50 5 GIBARM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1Cl ZINC000007428301 570842222 /nfs/dbraw/zinc/84/22/22/570842222.db2.gz JVYMJMAJFRNSGH-UHFFFAOYSA-N -1 0 381.624 4.356 50 5 GIBARM O=c1oc2ccccc2cc1-c1nnc([N-]c2cc([N+](=O)[O-])ccc2F)s1 ZINC000002956009 817408810 /nfs/dbraw/zinc/40/88/10/817408810.db2.gz AONXXSWHCBBIDH-UHFFFAOYSA-N -1 0 384.348 4.102 50 5 GIBARM O=C(Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000001208992 206368126 /nfs/dbraw/zinc/36/81/26/206368126.db2.gz YZGYNNQQTWXMPC-UHFFFAOYSA-N -1 0 375.340 4.361 50 5 GIBARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=C/c2ccc3cccc(O)c3n2)c1 ZINC000005770123 570275179 /nfs/dbraw/zinc/27/51/79/570275179.db2.gz DFTMWPWKQMWEBO-FNORWQNLSA-N -1 0 387.189 4.487 50 5 GIBARM COc1ccc(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)cc1Cc1ccccc1 ZINC000036451988 570713666 /nfs/dbraw/zinc/71/36/66/570713666.db2.gz XVFRTPYYHSBGKW-UHFFFAOYSA-N -1 0 378.384 4.152 50 5 GIBARM O=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000015009888 207040939 /nfs/dbraw/zinc/04/09/39/207040939.db2.gz AMRWWHVYZJGSON-NVNXTCNLSA-N -1 0 390.804 4.190 50 5 GIBARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000005590123 570664291 /nfs/dbraw/zinc/66/42/91/570664291.db2.gz IWEGFQXEJQTWMC-OAHLLOKOSA-N -1 0 393.321 4.203 50 5 GIBARM CCCCOc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3[O-])cc(=O)o2)cc1 ZINC000013799692 570791094 /nfs/dbraw/zinc/79/10/94/570791094.db2.gz GEYUGCUDUPWKHA-UHFFFAOYSA-N -1 0 382.372 4.162 50 5 GIBARM O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c2c(Br)c(-c3ccccc3)oc21 ZINC000002940506 817407530 /nfs/dbraw/zinc/40/75/30/817407530.db2.gz HSRCLZZBSKZNHY-UHFFFAOYSA-N -1 0 379.122 4.384 50 5 GIBARM CCc1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000020492290 207198562 /nfs/dbraw/zinc/19/85/62/207198562.db2.gz KIKJHZRMRLNTJQ-UHFFFAOYSA-N -1 0 388.383 4.461 50 5 GIBARM O=C1c2ccccc2N[C@H](c2ccc([O-])c([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 ZINC000048375290 570249545 /nfs/dbraw/zinc/24/95/45/570249545.db2.gz MOIQHHFFPMFSMD-SFHVURJKSA-N -1 0 396.790 4.120 50 5 GIBARM O=C([N-]c1nnc(-c2cc(Cl)ccc2Cl)o1)c1ccc([N+](=O)[O-])s1 ZINC000004479415 570801613 /nfs/dbraw/zinc/80/16/13/570801613.db2.gz KRIWHLBNESFESN-UHFFFAOYSA-N -1 0 385.188 4.265 50 5 GIBARM CSc1ccccc1-c1nnc([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])o1 ZINC000004585574 570918829 /nfs/dbraw/zinc/91/88/29/570918829.db2.gz FTPJJCKAIGRZNP-UHFFFAOYSA-N -1 0 390.808 4.272 50 5 GIBARM CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCCC2 ZINC000003187587 817420322 /nfs/dbraw/zinc/42/03/22/817420322.db2.gz YRWFJJDKSQJXGH-UHFFFAOYSA-N -1 0 380.447 4.026 50 5 GIBARM O=C([O-])c1cc(-c2ccc(F)cc2)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020492262 207199400 /nfs/dbraw/zinc/19/94/00/207199400.db2.gz DQCBCCSYWCNRSD-UHFFFAOYSA-N -1 0 378.319 4.037 50 5 GIBARM Cc1cc([O-])c(C2=Nc3ccccc3N[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1 ZINC000034654384 570342872 /nfs/dbraw/zinc/34/28/72/570342872.db2.gz LDYGOSJQDOTVGG-KRWDZBQOSA-N -1 0 391.383 4.240 50 5 GIBARM C[C@H]1CCc2oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3c2C1 ZINC000005091202 570415208 /nfs/dbraw/zinc/41/52/08/570415208.db2.gz QHAPFIFOVVNXDE-LBPRGKRZSA-N -1 0 386.429 4.267 50 5 GIBARM O=c1[nH]c(C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)nc([O-])c1[N+](=O)[O-] ZINC000013479992 570421252 /nfs/dbraw/zinc/42/12/52/570421252.db2.gz MTXDQJHPJVJBAT-ALCCZGGFSA-N -1 0 394.170 4.121 50 5 GIBARM Cc1nc(-c2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)cs1 ZINC000004036431 817498885 /nfs/dbraw/zinc/49/88/85/817498885.db2.gz DHIQGLLXUWOMLL-UHFFFAOYSA-N -1 0 389.458 4.136 50 5 GIBARM O=C(/C=C/c1ccco1)Nc1cc(-c2cccc([N+](=O)[O-])c2)sc1C(=O)[O-] ZINC000012601106 209985574 /nfs/dbraw/zinc/98/55/74/209985574.db2.gz QIGPPHWOXKFHGM-VOTSOKGWSA-N -1 0 384.369 4.266 50 5 GIBARM CCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1=O ZINC000100502083 570375868 /nfs/dbraw/zinc/37/58/68/570375868.db2.gz QCBKBQJNRXXHIS-UHFFFAOYSA-N -1 0 395.415 4.058 50 5 GIBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000006321675 570388677 /nfs/dbraw/zinc/38/86/77/570388677.db2.gz GSDYYODONTWXCA-UHFFFAOYSA-N -1 0 380.731 4.068 50 5 GIBARM CCOC(=O)c1c([N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CCCC2 ZINC000004286164 817517261 /nfs/dbraw/zinc/51/72/61/817517261.db2.gz XLZASFAAFCBXPJ-UHFFFAOYSA-N -1 0 391.405 4.364 50 5 GIBARM CCOc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc([N+](=O)[O-])c1[O-] ZINC000013914302 210095000 /nfs/dbraw/zinc/09/50/00/210095000.db2.gz YNDQVNZGKQSGAR-HNNXBMFYSA-N -1 0 378.384 4.326 50 5 GIBARM CCC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2sc1=O ZINC000001233080 209316381 /nfs/dbraw/zinc/31/63/81/209316381.db2.gz VLLMCCMUNSUBRS-MRXNPFEDSA-N -1 0 383.425 4.376 50 5 GIBARM O=C1c2ccccc2N[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 ZINC000048375289 570249538 /nfs/dbraw/zinc/24/95/38/570249538.db2.gz MOIQHHFFPMFSMD-GOSISDBHSA-N -1 0 396.790 4.120 50 5 GIBARM O=C(Nc1cccc(OCc2ccc(F)cc2)c1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000170617898 570875453 /nfs/dbraw/zinc/87/54/53/570875453.db2.gz XIPHAZXWJRQFJU-UHFFFAOYSA-N -1 0 382.347 4.271 50 5 GIBARM C[C@@H]1CCc2oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3c2C1 ZINC000005091198 570415194 /nfs/dbraw/zinc/41/51/94/570415194.db2.gz QHAPFIFOVVNXDE-GFCCVEGCSA-N -1 0 386.429 4.267 50 5 GIBARM CCOc1cc(C(=O)[O-])cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000007603957 570998137 /nfs/dbraw/zinc/99/81/37/570998137.db2.gz ZSQLNSBOECWBQY-UHFFFAOYSA-N -1 0 396.193 4.033 50 5 GIBARM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)ccc1F ZINC000016130091 210185157 /nfs/dbraw/zinc/18/51/57/210185157.db2.gz MGTQKYKQEPACLJ-UHFFFAOYSA-N -1 0 398.721 4.207 50 5 GIBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)[nH]1 ZINC000032690757 570742226 /nfs/dbraw/zinc/74/22/26/570742226.db2.gz LDNVABQMPPWPCZ-XQRVVYSFSA-N -1 0 394.170 4.121 50 5 GIBARM O=C([O-])C[C@@H](NC(=O)CCC1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl ZINC000004686816 570831047 /nfs/dbraw/zinc/83/10/47/570831047.db2.gz VCSIVGWPJHXVMI-MRXNPFEDSA-N -1 0 382.844 4.241 50 5 GIBARM O=C([O-])c1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc32)c1 ZINC000008994621 209808951 /nfs/dbraw/zinc/80/89/51/209808951.db2.gz XABCJWMRBGTYME-UHFFFAOYSA-N -1 0 386.367 4.069 50 5 GIBARM O=C([O-])c1cc(-c2ccccc2F)nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)c21 ZINC000020492266 210340972 /nfs/dbraw/zinc/34/09/72/210340972.db2.gz VHTIIINNGZGBGC-UHFFFAOYSA-N -1 0 378.319 4.037 50 5 GIBARM CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000019792956 210298478 /nfs/dbraw/zinc/29/84/78/210298478.db2.gz RITWMBJIZHOPPX-UHFFFAOYSA-N -1 0 387.779 4.422 50 5 GIBARM COc1ccc(-c2nc(-c3cc4cc([N+](=O)[O-])c([O-])cc4oc3=O)cs2)cc1 ZINC000004948343 570377007 /nfs/dbraw/zinc/37/70/07/570377007.db2.gz WEFXPRQBKSCHHU-UHFFFAOYSA-N -1 0 396.380 4.206 50 5 GIBARM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000006496952 570482006 /nfs/dbraw/zinc/48/20/06/570482006.db2.gz YAFQJSXSGDHXPU-RVDMUPIBSA-N -1 0 389.411 4.217 50 5 GIBARM Cc1oc2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2c1C(=O)c1ccc(Cl)cc1 ZINC000001296628 570955489 /nfs/dbraw/zinc/95/54/89/570955489.db2.gz HZSADKRNPPIODV-UHFFFAOYSA-N -1 0 376.708 4.148 50 5 GIBARM CCOc1cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)cc([N+](=O)[O-])c1[O-] ZINC000013914303 210095759 /nfs/dbraw/zinc/09/57/59/210095759.db2.gz YNDQVNZGKQSGAR-OAHLLOKOSA-N -1 0 378.384 4.326 50 5 GIBARM CC(C)Sc1cccc(-c2nnc([N-]C(=O)c3ccc([N+](=O)[O-])s3)o2)c1 ZINC000009816578 209324102 /nfs/dbraw/zinc/32/41/02/209324102.db2.gz ZYCLRNNHWZSROZ-UHFFFAOYSA-N -1 0 390.446 4.459 50 5 GIBARM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cccc([N+](=O)[O-])c2)C1 ZINC000006561192 570483440 /nfs/dbraw/zinc/48/34/40/570483440.db2.gz QRYSFYLAMXGUCV-XNTDXEJSSA-N -1 0 389.411 4.217 50 5 GIBARM C[C@@H](CC(=O)N[C@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1 ZINC000004686337 570830790 /nfs/dbraw/zinc/83/07/90/570830790.db2.gz NKIXTFSBBHBTMU-YVEFUNNKSA-N -1 0 390.823 4.074 50 5 GIBARM CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2cc(Cl)c([N+](=O)[O-])cc2O)cc1 ZINC000004582917 570910923 /nfs/dbraw/zinc/91/09/23/570910923.db2.gz CROKTKRIGBNNHG-JTQLQIEISA-N -1 0 384.841 4.268 50 5 GIBARM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2cccc([N+](=O)[O-])c2)C1 ZINC000097993210 211376570 /nfs/dbraw/zinc/37/65/70/211376570.db2.gz QRYSFYLAMXGUCV-GDNBJRDFSA-N -1 0 389.411 4.217 50 5 GIBARM Cn1ncc2c1[nH]c1c(oc3cc(O)cc(=O)c31)c2-c1ccc([O-])c(Cl)c1 ZINC000524732565 570769876 /nfs/dbraw/zinc/76/98/76/570769876.db2.gz PKBUQAXHNMTELN-UHFFFAOYSA-N -1 0 381.775 4.305 50 5 GIBARM C[C@H]1CCc2c3cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3oc2C1 ZINC000005091209 570415148 /nfs/dbraw/zinc/41/51/48/570415148.db2.gz AWOSPXXUNRKQNP-LBPRGKRZSA-N -1 0 386.429 4.267 50 5 GIBARM CC(=C\c1ccc([N+](=O)[O-])cc1)/C=C1\CO[C@@H](c2oc([O-])c(C)c(=O)c2C)C1 ZINC000101154410 570814998 /nfs/dbraw/zinc/81/49/98/570814998.db2.gz PTRFPVQLWKAVMI-HXSZICQCSA-N -1 0 383.400 4.362 50 5 GIBARM O=C1NC(=S)SC1=Cc1ccc(Sc2ccccn2)c([N+](=O)[O-])c1 ZINC000003120849 817418156 /nfs/dbraw/zinc/41/81/56/817418156.db2.gz ISMQVFNYDZQZAL-XYOKQWHBSA-N -1 0 375.456 4.470 50 5 GIBARM CC(C)(C)c1cc(O)c2oc(=O)c(-c3nc4ccc([N+](=O)[O-])cc4[n-]3)cc2c1 ZINC000020615308 818627229 /nfs/dbraw/zinc/62/72/29/818627229.db2.gz XQUJBLNDDDNQDG-UHFFFAOYSA-N -1 0 379.372 4.248 50 5 GIBARM O=C([O-])c1ccccc1NC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001226919 212231115 /nfs/dbraw/zinc/23/11/15/212231115.db2.gz BZPPCOSIOOICOR-UHFFFAOYSA-N -1 0 378.340 4.338 50 5 GIBARM O=[N+]([O-])c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000012680461 221218574 /nfs/dbraw/zinc/21/85/74/221218574.db2.gz WJGZAUKTJKJHRY-UHFFFAOYSA-N -1 0 380.731 4.068 50 5 GIBARM O=C(Nc1ccc([N+](=O)[O-])cc1[O-])c1cccc2c(Br)cccc12 ZINC000004833248 570305816 /nfs/dbraw/zinc/30/58/16/570305816.db2.gz QDDQTZXZSKWDPD-UHFFFAOYSA-N -1 0 387.189 4.468 50 5 GIBARM O=[N+]([O-])c1ccc(N2CCCCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000005590613 570314235 /nfs/dbraw/zinc/31/42/35/570314235.db2.gz BXCXKIBMZGJZSH-UHFFFAOYSA-N -1 0 395.868 4.039 50 5 GIBARM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)ccc1Cl ZINC000006623194 570506668 /nfs/dbraw/zinc/50/66/68/570506668.db2.gz RLWOGGZBCNFQPJ-UHFFFAOYSA-N -1 0 380.731 4.068 50 5 GIBARM O=c1cc(-c2cccc([N+](=O)[O-])c2[O-])nc(-c2ccc(Cl)cc2Cl)o1 ZINC000036058080 570524524 /nfs/dbraw/zinc/52/45/24/570524524.db2.gz CVFSAJXYBRBPCD-UHFFFAOYSA-N -1 0 379.155 4.289 50 5 GIBARM COc1cc2c(cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)oc1ccccc12 ZINC000004548649 570853363 /nfs/dbraw/zinc/85/33/63/570853363.db2.gz WHOXLURNHKROCI-UHFFFAOYSA-N -1 0 398.396 4.304 50 5 GIBARM COc1ccc(-c2nsc([N-]C(=O)c3c(Cl)cccc3[N+](=O)[O-])n2)cc1 ZINC000110290480 231021400 /nfs/dbraw/zinc/02/14/00/231021400.db2.gz UMQDCTQCNZRHOA-UHFFFAOYSA-N -1 0 390.808 4.028 50 5 GIBARM COc1ccc2nc3ccccc3nc2c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000006213824 570342671 /nfs/dbraw/zinc/34/26/71/570342671.db2.gz HRFDGMNRJQWOEY-UHFFFAOYSA-N -1 0 399.859 4.246 50 5 GIBARM O=c1oc2ccc(Br)cc2cc1-c1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000004599210 570631534 /nfs/dbraw/zinc/63/15/34/570631534.db2.gz QVKNDQSAGJGMTD-UHFFFAOYSA-N -1 0 386.161 4.007 50 5 GIBARM O=c1c2sc3ccc([N+](=O)[O-])cc3c2[n-]c(=S)n1CCc1ccccc1 ZINC000102724210 570858522 /nfs/dbraw/zinc/85/85/22/570858522.db2.gz VEFLNOJQZDLADG-UHFFFAOYSA-N -1 0 383.454 4.425 50 5 GIBARM O=c1nc2n(-c3ccc(Cl)c(Cl)c3)c3cc(Cl)ccc3cc-2c(=O)[n-]1 ZINC000002251001 817381469 /nfs/dbraw/zinc/38/14/69/817381469.db2.gz GBTGQFNJZOQLFQ-UHFFFAOYSA-N -1 0 392.629 4.139 50 5 GIBARM O=[N+]([O-])c1cc(C(F)(F)F)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000003833026 817494972 /nfs/dbraw/zinc/49/49/72/817494972.db2.gz TWBRQZNVHLVQFJ-UHFFFAOYSA-N -1 0 380.731 4.068 50 5 GIBARM Cc1ccc(-c2nc(CCNc3ccc([N+](=O)[O-])cc3C(=O)[O-])cs2)cc1 ZINC000004051753 817499149 /nfs/dbraw/zinc/49/91/49/817499149.db2.gz AMASNNBSYICKAN-UHFFFAOYSA-N -1 0 383.429 4.380 50 5 GIBARM CC1CCN(C(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000065329813 222123555 /nfs/dbraw/zinc/12/35/55/222123555.db2.gz CZLJIYYAUDTYOE-UHFFFAOYSA-N -1 0 397.387 4.058 50 5 GIBARM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc([N+](=O)[O-])cc2)C1 ZINC000033502639 570409415 /nfs/dbraw/zinc/40/94/15/570409415.db2.gz YAFQJSXSGDHXPU-PTNGSMBKSA-N -1 0 389.411 4.217 50 5 GIBARM O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(Cl)c(Cl)cc2[O-])c([N+](=O)[O-])c1 ZINC000101382206 570821344 /nfs/dbraw/zinc/82/13/44/570821344.db2.gz JNVVRIXCLDPGIR-UHFFFAOYSA-N -1 0 390.091 4.216 50 5 GIBARM O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)c2ccccc2c1[O-] ZINC000004014153 817496432 /nfs/dbraw/zinc/49/64/32/817496432.db2.gz KXAYGDWLXJKGRX-UHFFFAOYSA-N -1 0 387.189 4.468 50 5 GIBARM Cc1cc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])cc1C ZINC000004297025 817518473 /nfs/dbraw/zinc/51/84/73/817518473.db2.gz HJFGQKDPAWILRA-UHFFFAOYSA-N -1 0 375.233 4.319 50 5 GIBARM O=C([O-])/C(=C\c1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(F)cc2)o1 ZINC000006566330 817705817 /nfs/dbraw/zinc/70/58/17/817705817.db2.gz KRWNCPHNJLHXMQ-NTEUORMPSA-N -1 0 387.348 4.002 50 5 GIBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc(-c3nc4ccccc4o3)c2)cc1 ZINC000000857565 212190440 /nfs/dbraw/zinc/19/04/40/212190440.db2.gz LABGIPSCSACASB-UHFFFAOYSA-N -1 0 395.396 4.204 50 5 GIBARM O=C(C=C([O-])c1ccc(Cl)cc1)CCCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000100721936 222461295 /nfs/dbraw/zinc/46/12/95/222461295.db2.gz YSDJYTGOVRSIGZ-UHFFFAOYSA-N -1 0 388.807 4.199 50 5 GIBARM O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000035264420 570278433 /nfs/dbraw/zinc/27/84/33/570278433.db2.gz TXJHYJMKXWCGNJ-UHFFFAOYSA-N -1 0 381.413 4.165 50 5 GIBARM Cc1ccc(Sc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2)cc1 ZINC000004824664 570283307 /nfs/dbraw/zinc/28/33/07/570283307.db2.gz FJCAWYKPGLGQNJ-IZZDOVSWSA-N -1 0 381.413 4.014 50 5 GIBARM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)[nH]1 ZINC000032690751 570742159 /nfs/dbraw/zinc/74/21/59/570742159.db2.gz FKVNNHZLWHYALF-DJWKRKHSSA-N -1 0 394.170 4.121 50 5 GIBARM CSc1cccc(-c2nnc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])o2)c1 ZINC000004585601 570918791 /nfs/dbraw/zinc/91/87/91/570918791.db2.gz VXVORDUZXGVAEC-UHFFFAOYSA-N -1 0 390.808 4.272 50 5 GIBARM O=c1[nH]c(C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)nc([O-])c1[N+](=O)[O-] ZINC000009234942 221074749 /nfs/dbraw/zinc/07/47/49/221074749.db2.gz MTXDQJHPJVJBAT-FNORWQNLSA-N -1 0 394.170 4.121 50 5 GIBARM CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2cc(Cl)c([N+](=O)[O-])cc2O)cc1 ZINC000004582916 570910741 /nfs/dbraw/zinc/91/07/41/570910741.db2.gz CROKTKRIGBNNHG-SNVBAGLBSA-N -1 0 384.841 4.268 50 5 GIBARM Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2c1CC(C)(C)O2 ZINC000003997623 817495844 /nfs/dbraw/zinc/49/58/44/817495844.db2.gz DGUVFKFXCMDLRK-UHFFFAOYSA-N -1 0 396.852 4.071 50 5 GIBARM O=C([O-])c1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)cccc1[N+](=O)[O-] ZINC000011565766 818096083 /nfs/dbraw/zinc/09/60/83/818096083.db2.gz QNWFAURSCKVMKF-UHFFFAOYSA-N -1 0 378.340 4.338 50 5 GIBARM COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)c(Cl)c1Cl ZINC000006362160 570401560 /nfs/dbraw/zinc/40/15/60/570401560.db2.gz UEPPTZKPRRHYMV-UHFFFAOYSA-N -1 0 391.232 4.019 50 5 GIBARM O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000004754510 570963342 /nfs/dbraw/zinc/96/33/42/570963342.db2.gz WHXRATBTHRDTFW-UHFFFAOYSA-N -1 0 377.425 4.389 50 5 GIBARM O=C([O-])c1ccccc1NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000000819798 212185347 /nfs/dbraw/zinc/18/53/47/212185347.db2.gz AZWAWTUGHBLGOR-UHFFFAOYSA-N -1 0 378.340 4.338 50 5 GIBARM O=C([O-])c1cn(C2CC2)c2cc(Cl)c(-c3ccc([N+](=O)[O-])cc3)cc2c1=O ZINC000072434000 222260983 /nfs/dbraw/zinc/26/09/83/222260983.db2.gz OBEQNORZDOVLGX-UHFFFAOYSA-N -1 0 384.775 4.263 50 5 GIBARM