smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])scc1-c1ccc(OC)c(OC)c1 ZINC000000675847 193891621 /nfs/dbraw/zinc/89/16/21/193891621.db2.gz QTHIGXYFXAZGQC-UHFFFAOYSA-N -1 3 476.894 5.033 50 5 JKBAHM COc1cc([N-]C(=O)c2nn3c(nc(-c4cccs4)cc3C(F)(F)F)c2Cl)cc([N+](=O)[O-])c1 ZINC000001013690 194003345 /nfs/dbraw/zinc/00/33/45/194003345.db2.gz PTSILQSMGLZYBC-UHFFFAOYSA-N -1 3 497.842 5.299 50 5 JKBAHM Cc1ccc2oc(-c3ccc(Cl)c([N-]C(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)c3)nc2c1 ZINC000020807971 195228674 /nfs/dbraw/zinc/22/86/74/195228674.db2.gz JAFFUNJSWMMUCL-UHFFFAOYSA-N -1 3 498.347 7.485 50 5 JKBAHM Cc1cc(C)c2c(n1)sc(C(=O)N(C)c1ccccc1)c2[N-]C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012446494 524348988 /nfs/dbraw/zinc/34/89/88/524348988.db2.gz CZFHXMMMKHXTQV-UHFFFAOYSA-N -1 3 494.960 6.004 50 5 JKBAHM O=C1c2[n-]nc(-c3ccccc3)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1 ZINC000000651589 553732943 /nfs/dbraw/zinc/73/29/43/553732943.db2.gz FYGSQZHEDKHEPF-JOCHJYFZSA-N -1 3 464.403 5.754 50 5 JKBAHM O=C1c2n[n-]c(-c3ccccc3)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1 ZINC000000651589 553732944 /nfs/dbraw/zinc/73/29/44/553732944.db2.gz FYGSQZHEDKHEPF-JOCHJYFZSA-N -1 3 464.403 5.754 50 5 JKBAHM COc1cc([N-]C(=O)c2nn3c(nc(-c4ccccc4)cc3C(F)(F)F)c2Cl)cc([N+](=O)[O-])c1 ZINC000000825569 553787806 /nfs/dbraw/zinc/78/78/06/553787806.db2.gz GPEPVNRHZJVYRW-UHFFFAOYSA-N -1 3 491.813 5.238 50 5 JKBAHM CCOC(=O)c1c(-c2cccc3ccccc32)csc1[N-]C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002103748 554044559 /nfs/dbraw/zinc/04/45/59/554044559.db2.gz NWXNRKHYMWPGAO-UHFFFAOYSA-N -1 3 491.481 5.814 50 5 JKBAHM CCOc1ccc(C(=O)NC(=S)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000002212441 554096018 /nfs/dbraw/zinc/09/60/18/554096018.db2.gz GHUFPNBRDSUQSP-UHFFFAOYSA-N -1 3 494.554 5.103 50 5 JKBAHM COC(=O)c1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CC[C@H](C(C)(C)C)C2 ZINC000002736802 554319626 /nfs/dbraw/zinc/31/96/26/554319626.db2.gz HBFPUAXYNGIBMI-NSHDSACASA-N -1 3 450.944 5.500 50 5 JKBAHM CCC(C)(C)[C@H]1CCc2c(sc([N-]C(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2C(=O)OC)C1 ZINC000002742258 554322479 /nfs/dbraw/zinc/32/24/79/554322479.db2.gz ZIUILEVCJGYBHX-LBPRGKRZSA-N -1 3 464.971 5.890 50 5 JKBAHM O=C([N-]c1nnc(CCSc2cc(Cl)ccc2Cl)s1)c1ccc([N+](=O)[O-])cc1 ZINC000008450136 554596216 /nfs/dbraw/zinc/59/62/16/554596216.db2.gz ZXUIPAUUWPIWPQ-UHFFFAOYSA-N -1 3 455.348 5.340 50 5 JKBAHM O=C(Nc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccc(Oc2ccccc2)cc1 ZINC000008809819 554688928 /nfs/dbraw/zinc/68/89/28/554688928.db2.gz NGFVUNFTUXXQEX-UHFFFAOYSA-N -1 3 470.441 6.291 50 5 JKBAHM O=c1oc2ccc3ccccc3c2cc1-c1nnc([N-]c2ccccc2Br)s1 ZINC000008916913 554811461 /nfs/dbraw/zinc/81/14/61/554811461.db2.gz ZSLOFCZPHZRATB-UHFFFAOYSA-N -1 3 450.317 5.971 50 5 JKBAHM Cc1cccc2c([O-])c3c(=O)cc(OC(=O)CCCCCNC(=O)OCc4ccccc4)cc-3oc12 ZINC000009430430 555198177 /nfs/dbraw/zinc/19/81/77/555198177.db2.gz IPLMAPMCEASLOY-UHFFFAOYSA-N -1 3 489.524 5.352 50 5 JKBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCc3coc(-c4cccs4)n3)c([N+](=O)[O-])c2)c(C)c1 ZINC000009647479 555361275 /nfs/dbraw/zinc/36/12/75/555361275.db2.gz VEBTWQCIHFENPP-UHFFFAOYSA-N -1 3 484.559 5.341 50 5 JKBAHM O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000013805038 555622927 /nfs/dbraw/zinc/62/29/27/555622927.db2.gz DBBQJJJRVZFRHU-UBFVSLLYSA-N -1 3 499.910 5.453 50 5 JKBAHM CCOc1ccc([N-]C(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000013882376 555640568 /nfs/dbraw/zinc/64/05/68/555640568.db2.gz QCQSYPGZMRNASP-UHFFFAOYSA-N -1 3 472.526 5.336 50 5 JKBAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020212933 555706484 /nfs/dbraw/zinc/70/64/84/555706484.db2.gz POOVDQQAESIOKJ-VWLOTQADSA-N -1 3 482.496 5.220 50 5 JKBAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020212933 555706485 /nfs/dbraw/zinc/70/64/85/555706485.db2.gz POOVDQQAESIOKJ-VWLOTQADSA-N -1 3 482.496 5.220 50 5 JKBAHM Cc1ccc(N2C(=O)c3[n-]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020212916 555706513 /nfs/dbraw/zinc/70/65/13/555706513.db2.gz YYJFMEBTXGTUJU-HSZRJFAPSA-N -1 3 489.329 5.806 50 5 JKBAHM Cc1ccc(N2C(=O)c3n[n-]c(-c4ccc(Br)cc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020212916 555706515 /nfs/dbraw/zinc/70/65/15/555706515.db2.gz YYJFMEBTXGTUJU-HSZRJFAPSA-N -1 3 489.329 5.806 50 5 JKBAHM O=C([N-]c1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000011617448 555792874 /nfs/dbraw/zinc/79/28/74/555792874.db2.gz XSOYESZULHLWKH-UHFFFAOYSA-N -1 3 469.975 6.718 50 5 JKBAHM CCOC(=O)c1c([N-]C(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)oc2c1CC[C@H](C)C2 ZINC000011689789 555799553 /nfs/dbraw/zinc/79/95/53/555799553.db2.gz NWNVDJJWNYKUGU-ZDUSSCGKSA-N -1 3 468.462 5.010 50 5 JKBAHM CCCCOc1ccc(-c2cc(C(=O)[N-]c3ccc([N+](=O)[O-])cc3Br)no2)cc1 ZINC000061997107 569609876 /nfs/dbraw/zinc/60/98/76/569609876.db2.gz FHMMBMIGPHCLQH-UHFFFAOYSA-N -1 3 460.284 5.444 50 5 JKBAHM CNc1ccc(C=C(Cl)c2nc(=O)c3c([n-]2)sc(C)c3-c2ccccc2)cc1[N+](=O)[O-] ZINC000069263192 569692528 /nfs/dbraw/zinc/69/25/28/569692528.db2.gz LKZLLUPHVWATPI-XNTDXEJSSA-N -1 3 452.923 6.059 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101004871 569778900 /nfs/dbraw/zinc/77/89/00/569778900.db2.gz ZBHKQCSFTHXCMP-NRFANRHFSA-N -1 3 490.882 5.287 50 5 JKBAHM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccccc1 ZINC000102095196 569809572 /nfs/dbraw/zinc/80/95/72/569809572.db2.gz FFAYSDMXIBQSFX-UHFFFAOYSA-N -1 3 457.786 5.061 50 5 JKBAHM Cc1ccc([N-]c2c(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 ZINC000102129712 569809961 /nfs/dbraw/zinc/80/99/61/569809961.db2.gz JIAZDBZKLSPYDL-UHFFFAOYSA-N -1 3 485.840 5.677 50 5 JKBAHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(Cl)cc2Cl)c1 ZINC000102745533 569819747 /nfs/dbraw/zinc/81/97/47/569819747.db2.gz BITHNFCOBAMDHH-FDFHNCONSA-N -1 3 498.322 5.261 50 5 JKBAHM O=C1[C@H]2C(=C([O-])N1c1cccc(-c3ccccc3)c1)ON(c1ccccc1)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000102765503 569822917 /nfs/dbraw/zinc/82/29/17/569822917.db2.gz JRARFLXUKCVKRZ-ZONZVBGPSA-N -1 3 491.503 5.313 50 5 JKBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000227018549 570039703 /nfs/dbraw/zinc/03/97/03/570039703.db2.gz KHIKRHXUAYKXPT-CCDWMCETSA-N -1 3 499.454 5.045 50 5 JKBAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2c3ccccc3cc3ccccc32)cc1 ZINC000230007326 570043427 /nfs/dbraw/zinc/04/34/27/570043427.db2.gz JPCDTXWJEMQXSW-FRXPANAUSA-N -1 3 484.555 6.353 50 5 JKBAHM COc1ccc(CCOc2ccc(-c3c4cnn(C)c4nc4c5ccc([O-])cc5oc43)cc2)cc1 ZINC000253412714 570097954 /nfs/dbraw/zinc/09/79/54/570097954.db2.gz RUGNGCAQKZLLSW-UHFFFAOYSA-N -1 3 465.509 5.870 50 5 biogenic JKBAHM COc1ccccc1NC(=O)c1c2c(sc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl)CCCC2 ZINC000002967402 194185022 /nfs/dbraw/zinc/18/50/22/194185022.db2.gz LUAWTUOMNPBPAN-UHFFFAOYSA-N -1 3 485.949 5.702 50 5 JKBAHM CCOC(=O)c1c(C)nc2c1cc([O-])c1c2c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 ZINC000002287149 554133407 /nfs/dbraw/zinc/13/34/07/554133407.db2.gz KPFDRAGDLADEBE-UHFFFAOYSA-N -1 3 456.458 5.273 50 5 JKBAHM COC(=O)c1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])scc1-c1ccc(Cl)cc1 ZINC000002767935 554334433 /nfs/dbraw/zinc/33/44/33/554334433.db2.gz IVOFLBMXWCVMAA-UHFFFAOYSA-N -1 3 451.287 5.669 50 5 JKBAHM Cc1ccc(C(=O)NC(=S)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000002983945 554418856 /nfs/dbraw/zinc/41/88/56/554418856.db2.gz MXPNFZPNBYNRPC-UHFFFAOYSA-N -1 3 464.528 5.012 50 5 JKBAHM COc1ccc(C(=O)c2oc3ccccc3c2[N-]C(=O)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000008827160 554717087 /nfs/dbraw/zinc/71/70/87/554717087.db2.gz OROOKHIFKZKGLO-UHFFFAOYSA-N -1 3 450.834 5.486 50 5 JKBAHM COc1ccc(-c2c(-c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3[O-])n[nH]c2C(F)(F)F)cc1 ZINC000009129454 554927775 /nfs/dbraw/zinc/92/77/75/554927775.db2.gz RIHDCIMLAAMTDE-UHFFFAOYSA-N -1 3 485.418 5.964 50 5 JKBAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000009312434 555088809 /nfs/dbraw/zinc/08/88/09/555088809.db2.gz YAGSEIQCOXLKEW-UBFVSLLYSA-N -1 3 497.532 5.374 50 5 JKBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000009360072 555123423 /nfs/dbraw/zinc/12/34/23/555123423.db2.gz KHIKRHXUAYKXPT-UBFVSLLYSA-N -1 3 499.454 5.045 50 5 JKBAHM Cc1[nH]nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])c1-c1ccc(Br)cc1 ZINC000009410793 555177652 /nfs/dbraw/zinc/17/76/52/555177652.db2.gz AMCMZTFYBDVYLC-UHFFFAOYSA-N -1 3 480.318 6.007 50 5 JKBAHM COc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000009413821 555180613 /nfs/dbraw/zinc/18/06/13/555180613.db2.gz KOPYNQDDMLOZRP-UHFFFAOYSA-N -1 3 465.849 5.508 50 5 JKBAHM Cc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc(-c2nc3ccccc3o2)c1[O-] ZINC000009422044 555187663 /nfs/dbraw/zinc/18/76/63/555187663.db2.gz DHIJVTZBWQCMRI-UHFFFAOYSA-N -1 3 458.474 5.270 50 5 JKBAHM Cc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000009579742 555384006 /nfs/dbraw/zinc/38/40/06/555384006.db2.gz CDFRRYRVPLONBO-UHFFFAOYSA-N -1 3 491.978 5.088 50 5 JKBAHM O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000013805041 555622967 /nfs/dbraw/zinc/62/29/67/555622967.db2.gz DBBQJJJRVZFRHU-DSNGMDLFSA-N -1 3 499.910 5.453 50 5 JKBAHM O=C([N-]c1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000020076040 555628471 /nfs/dbraw/zinc/62/84/71/555628471.db2.gz ARVFTLBTUQEKDU-UHFFFAOYSA-N -1 3 486.918 6.170 50 5 JKBAHM O=C([N-]c1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000011617445 555792856 /nfs/dbraw/zinc/79/28/56/555792856.db2.gz NYCSESKKKMYITP-UHFFFAOYSA-N -1 3 451.891 6.416 50 5 JKBAHM C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1 ZINC000015549252 555915047 /nfs/dbraw/zinc/91/50/47/555915047.db2.gz RXPIEJMUNXPNSN-ZDUSSCGKSA-N -1 3 454.939 5.406 50 5 JKBAHM Cc1cc(-c2nnc(CSc3nnc([N-]C(=O)c4ccc(Cl)s4)s3)o2)ccc1[N+](=O)[O-] ZINC000012368205 555960714 /nfs/dbraw/zinc/96/07/14/555960714.db2.gz XXFNYAUYUQKJQB-UHFFFAOYSA-N -1 3 494.967 5.064 50 5 JKBAHM O=C([N-]c1nnc(-c2cccc([N+](=O)[O-])c2)o1)c1oc2ccccc2c1CSC1CCCCC1 ZINC000013134454 556363179 /nfs/dbraw/zinc/36/31/79/556363179.db2.gz HSEYDOVQQNGISE-UHFFFAOYSA-N -1 3 478.530 6.209 50 5 JKBAHM COc1ccc2cc(-c3c4cnn(C(C)C)c4nc4c5ccc([O-])cc5oc43)c(=O)n(C)c2c1 ZINC000096115788 569734743 /nfs/dbraw/zinc/73/47/43/569734743.db2.gz PNBDYEXILWIOEE-UHFFFAOYSA-N -1 3 454.486 5.145 50 5 biogenic JKBAHM O=C([N-]c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000101019181 569779584 /nfs/dbraw/zinc/77/95/84/569779584.db2.gz SLQVSVBNEVKVLP-OAQYLSRUSA-N -1 3 472.892 5.148 50 5 JKBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)c([N+](=O)[O-])c1)ON(c1ccccc1)[C@H]2c1cccc2ccccc21 ZINC000102706938 569816528 /nfs/dbraw/zinc/81/65/28/569816528.db2.gz SRLUQNQQGCXAOS-CCDWMCETSA-N -1 3 499.910 5.453 50 5 JKBAHM COc1cc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)ccc1OCc1ccc(C(C)C)cc1 ZINC000218235563 569883050 /nfs/dbraw/zinc/88/30/50/569883050.db2.gz ROCOLDYRSZNXGK-UHFFFAOYSA-N -1 3 479.536 6.941 50 5 JKBAHM O=C(Nc1cccc(Cl)c1)c1ccc([N-]c2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000003880371 194366450 /nfs/dbraw/zinc/36/64/50/194366450.db2.gz PYVOWMAJATYXQO-UHFFFAOYSA-N -1 3 462.849 6.306 50 5 JKBAHM Cc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc(-c2nc3cc(Cl)ccc3o2)c1[O-] ZINC000012651582 195076145 /nfs/dbraw/zinc/07/61/45/195076145.db2.gz IWAGQODJZSPMRN-UHFFFAOYSA-N -1 3 453.838 5.088 50 5 JKBAHM O=C([N-]c1ccc([N+](=O)[O-])cc1Cl)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Cl ZINC000012845495 195152096 /nfs/dbraw/zinc/15/20/96/195152096.db2.gz NGELWDUVSDSLGE-UHFFFAOYSA-N -1 3 496.232 5.882 50 5 JKBAHM COc1ccc(-c2cc(C(=O)[N-]c3cc(Oc4ccc(O)cc4)cc([N+](=O)[O-])c3)on2)cc1OC ZINC000012848585 195153528 /nfs/dbraw/zinc/15/35/28/195153528.db2.gz YBNYYSKRGVSVBD-UHFFFAOYSA-N -1 3 477.429 5.017 50 5 JKBAHM O=[N+]([O-])c1cc(-c2nnc([N-]c3ccc(Cl)cc3Cl)s2)ccc1N1CCOCC1 ZINC000020663976 195197411 /nfs/dbraw/zinc/19/74/11/195197411.db2.gz LDRHQWJNLGZICS-UHFFFAOYSA-N -1 3 452.323 5.000 50 5 JKBAHM CCOC(=O)c1c([N-]C(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)sc2c1CCCC2 ZINC000019894080 521413611 /nfs/dbraw/zinc/41/36/11/521413611.db2.gz BEUADDPJWWXBGV-UHFFFAOYSA-N -1 3 464.952 5.832 50 5 JKBAHM COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc([N+](=O)[O-])cc3)n2)c([O-])c1 ZINC000045068110 523166711 /nfs/dbraw/zinc/16/67/11/523166711.db2.gz GIHJYHWGONMFII-FQEVSTJZSA-N -1 3 478.555 5.850 50 5 JKBAHM COc1ccccc1NC(=O)c1c2c(sc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl)CCC2 ZINC000000861758 553802451 /nfs/dbraw/zinc/80/24/51/553802451.db2.gz PHNIIVSWSHESJJ-UHFFFAOYSA-N -1 3 471.922 5.312 50 5 JKBAHM 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COc1ccc(-c2c(C(F)(F)F)noc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])cc1 ZINC000008742974 554645600 /nfs/dbraw/zinc/64/56/00/554645600.db2.gz IOFWLZWAUGETAH-UHFFFAOYSA-N -1 3 486.402 6.229 50 5 JKBAHM O=C([N-]c1sc2c(c1C(=O)Nc1cccc3ccccc31)CCC2)c1cc([N+](=O)[O-])ccc1Cl ZINC000008781332 554678478 /nfs/dbraw/zinc/67/84/78/554678478.db2.gz GDVUCHMZDCCUCH-UHFFFAOYSA-N -1 3 491.956 6.456 50 5 JKBAHM CCOc1cc(-c2cc(-c3ccccc3)c3c(ccc4ccccc43)n2)cc(Br)c1[O-] ZINC000008846669 554745492 /nfs/dbraw/zinc/74/54/92/554745492.db2.gz XZXWVVUMOIDNQT-UHFFFAOYSA-N -1 3 470.366 7.589 50 5 JKBAHM COc1ccccc1-c1c(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])n[nH]c1C(F)(F)F ZINC000009244363 555019304 /nfs/dbraw/zinc/01/93/04/555019304.db2.gz KENXFPXRPQAKKT-UHFFFAOYSA-N -1 3 485.418 5.964 50 5 JKBAHM O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]c(C(F)(F)F)c3-c3ccc(Cl)cc3)c([O-])c2)cc1 ZINC000009281175 555050278 /nfs/dbraw/zinc/05/02/78/555050278.db2.gz KDUZDEFXCRMKQP-UHFFFAOYSA-N -1 3 489.837 6.609 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000009330016 555100617 /nfs/dbraw/zinc/10/06/17/555100617.db2.gz NGNKRSMKQYTCNH-NRFANRHFSA-N -1 3 490.882 5.287 50 5 JKBAHM CCc1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c([O-])cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009410234 555176120 /nfs/dbraw/zinc/17/61/20/555176120.db2.gz QVUSLMBDNQBMHB-UHFFFAOYSA-N -1 3 487.512 5.579 50 5 JKBAHM COc1ccccc1NC(=O)c1oc2ccccc2c1[N-]C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009413665 555180336 /nfs/dbraw/zinc/18/03/36/555180336.db2.gz WOONZDZARJPJHC-UHFFFAOYSA-N -1 3 465.849 5.508 50 5 JKBAHM O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1[N-]C(=O)c1cc(Cl)ccc1Cl ZINC000009414232 555181425 /nfs/dbraw/zinc/18/14/25/555181425.db2.gz NJVSTPGDYVNKQZ-UHFFFAOYSA-N -1 3 470.268 6.152 50 5 JKBAHM O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009518367 555313140 /nfs/dbraw/zinc/31/31/40/555313140.db2.gz SMSDXEPVQKQIJQ-UHFFFAOYSA-N -1 3 485.374 5.744 50 5 JKBAHM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](Sc1n[n-]c(-c2cccs2)n1)c1ccccc1 ZINC000009729205 555463787 /nfs/dbraw/zinc/46/37/87/555463787.db2.gz VRJFTUAMQCAFPR-QGZVFWFLSA-N -1 3 471.951 5.567 50 5 JKBAHM CNc1ccc(C=C(Cl)c2nc(=O)c3c([n-]2)sc(C)c3-c2ccccc2)cc1[N+](=O)[O-] ZINC000021190952 555850539 /nfs/dbraw/zinc/85/05/39/555850539.db2.gz LKZLLUPHVWATPI-GDNBJRDFSA-N -1 3 452.923 5.647 50 5 JKBAHM CN(Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000024260043 556127831 /nfs/dbraw/zinc/12/78/31/556127831.db2.gz UUBSBXWXFACRGY-UHFFFAOYSA-N -1 3 475.357 5.499 50 5 JKBAHM CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C)c2)c1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000025151062 556191727 /nfs/dbraw/zinc/19/17/27/556191727.db2.gz YEJYGFLWBXNXEY-UHFFFAOYSA-N -1 3 490.516 5.592 50 5 JKBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000018167527 556297310 /nfs/dbraw/zinc/29/73/10/556297310.db2.gz KHIKRHXUAYKXPT-DSNGMDLFSA-N -1 3 499.454 5.045 50 5 JKBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2Cl)ccc1NCc1cc(-c2ccccc2)on1 ZINC000062613837 569613271 /nfs/dbraw/zinc/61/32/71/569613271.db2.gz WWOBHXFHFFJRLZ-UHFFFAOYSA-N -1 3 484.921 5.316 50 5 JKBAHM COc1cc([N+](=O)[O-])ccc1Nc1ccc2c3c1cccc3C(=O)N(c1ccc([O-])cc1)C2=O ZINC000095471118 569723305 /nfs/dbraw/zinc/72/33/05/569723305.db2.gz NABLXHLREHARKJ-UHFFFAOYSA-N -1 3 455.426 5.006 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000100884317 569774117 /nfs/dbraw/zinc/77/41/17/569774117.db2.gz HWHBVHVSEBRBNC-OAQYLSRUSA-N -1 3 472.892 5.148 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101004872 569778949 /nfs/dbraw/zinc/77/89/49/569778949.db2.gz ZBHKQCSFTHXCMP-OAQYLSRUSA-N -1 3 490.882 5.287 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101019734 569779699 /nfs/dbraw/zinc/77/96/99/569779699.db2.gz UXEBEPCMWPDVDO-HXUWFJFHSA-N -1 3 472.892 5.148 50 5 JKBAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2c3ccccc3cc3ccccc32)cc1 ZINC000102740842 569819103 /nfs/dbraw/zinc/81/91/03/569819103.db2.gz JPCDTXWJEMQXSW-DYIKCSJPSA-N -1 3 484.555 6.353 50 5 JKBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000102741971 569819299 /nfs/dbraw/zinc/81/92/99/569819299.db2.gz KHIKRHXUAYKXPT-ISJGIBHGSA-N -1 3 499.454 5.045 50 5 JKBAHM O=C1[C@@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000137915901 569865416 /nfs/dbraw/zinc/86/54/16/569865416.db2.gz DBBQJJJRVZFRHU-CCDWMCETSA-N -1 3 499.910 5.453 50 5 JKBAHM [O-]c1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1ccc(OCCc2ccc3c(c2)CCO3)cc1 ZINC000217871287 569881905 /nfs/dbraw/zinc/88/19/05/569881905.db2.gz KSJWTAOGLVRACI-UHFFFAOYSA-N -1 3 463.493 5.786 50 5 biogenic JKBAHM CCc1cc(-c2n[nH]c(C)c2-c2nc(C)cs2)c([O-])cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001059688 194012295 /nfs/dbraw/zinc/01/22/95/194012295.db2.gz OWHWAAINCXSJSM-UHFFFAOYSA-N -1 3 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JKBAHM Cc1cc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc(-c2nc3ccccc3s2)c1[O-] ZINC000002880845 554402560 /nfs/dbraw/zinc/40/25/60/554402560.db2.gz UBBKKRXPQHOLQU-UHFFFAOYSA-N -1 3 464.528 5.012 50 5 JKBAHM Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)nnc2-c2ccccc2[O-])c(C)c1 ZINC000002883297 554404913 /nfs/dbraw/zinc/40/49/13/554404913.db2.gz DPDDNCWECWDEOD-UHFFFAOYSA-N -1 3 489.557 5.204 50 5 JKBAHM Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)o1 ZINC000002935502 554412338 /nfs/dbraw/zinc/41/23/38/554412338.db2.gz JNTIJAGLMQQTEC-UHFFFAOYSA-N -1 3 471.494 6.398 50 5 JKBAHM Cc1cc(C(=O)[N-]c2nnc(SCc3c(Cl)cccc3Cl)s2)ccc1[N+](=O)[O-] ZINC000003383485 554461236 /nfs/dbraw/zinc/46/12/36/554461236.db2.gz NUZHJLQTRGGKCV-UHFFFAOYSA-N -1 3 455.348 5.606 50 5 JKBAHM Cc1ccc2nc(-c3ccc(Cl)c([N-]C(=O)c4sc5c(cccc5[N+](=O)[O-])c4Cl)c3)oc2c1 ZINC000009190343 554962247 /nfs/dbraw/zinc/96/22/47/554962247.db2.gz SLVAKXNDPQLXEA-UHFFFAOYSA-N -1 3 498.347 7.485 50 5 JKBAHM Cc1[nH]nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])c1Oc1ccccc1Br ZINC000009282191 555051868 /nfs/dbraw/zinc/05/18/68/555051868.db2.gz GZVCJDDNBSBXHR-UHFFFAOYSA-N -1 3 496.317 6.133 50 5 JKBAHM COc1ccc(-c2c(C)[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])cc1OC ZINC000009282554 555052209 /nfs/dbraw/zinc/05/22/09/555052209.db2.gz PZJFLLAYJOBMLH-UHFFFAOYSA-N -1 3 461.474 5.262 50 5 JKBAHM O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc(F)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000009518378 555313127 /nfs/dbraw/zinc/31/31/27/555313127.db2.gz OWGLXHVGAZNMOP-UHFFFAOYSA-N -1 3 453.813 5.638 50 5 JKBAHM O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009518366 555313169 /nfs/dbraw/zinc/31/31/69/555313169.db2.gz IYPWICUPYWGFEX-UHFFFAOYSA-N -1 3 485.374 5.744 50 5 JKBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)CSc3ccc([N+](=O)[O-])cc3)c2)c(C)c1 ZINC000009540073 555332584 /nfs/dbraw/zinc/33/25/84/555332584.db2.gz LYOPUQMQAZIRNH-UHFFFAOYSA-N -1 3 485.587 5.052 50 5 JKBAHM COc1ccccc1NC(=O)c1c2c(sc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl)C[C@H](C)CC2 ZINC000013382082 555393477 /nfs/dbraw/zinc/39/34/77/555393477.db2.gz RNKPBNHYRZASQB-CYBMUJFWSA-N -1 3 499.976 5.948 50 5 JKBAHM O=C(CSc1nnc([N-]c2ccccc2F)s1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009703786 555428936 /nfs/dbraw/zinc/42/89/36/555428936.db2.gz MRYQKBLFIHWWLB-UHFFFAOYSA-N -1 3 473.433 5.079 50 5 JKBAHM Cc1onc(C(=O)[N-]c2nc(C34CC5CC(CC(C5)C3)C4)cs2)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641598 555547873 /nfs/dbraw/zinc/54/78/73/555547873.db2.gz IXIWSDAYKYGPAI-UHFFFAOYSA-N -1 3 494.573 5.647 50 5 JKBAHM C[C@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1 ZINC000015549251 555915165 /nfs/dbraw/zinc/91/51/65/555915165.db2.gz RXPIEJMUNXPNSN-CYBMUJFWSA-N -1 3 454.939 5.406 50 5 JKBAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017995977 556275003 /nfs/dbraw/zinc/27/50/03/556275003.db2.gz TZGJHJKWADXIOC-CYXNTTPDSA-N -1 3 479.492 5.108 50 5 JKBAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000018067110 556282592 /nfs/dbraw/zinc/28/25/92/556282592.db2.gz YAGSEIQCOXLKEW-DSNGMDLFSA-N -1 3 497.532 5.374 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000100840586 569772062 /nfs/dbraw/zinc/77/20/62/569772062.db2.gz OFSAYDZMVDYQKP-NRFANRHFSA-N -1 3 472.892 5.148 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000101019183 569779618 /nfs/dbraw/zinc/77/96/18/569779618.db2.gz SLQVSVBNEVKVLP-NRFANRHFSA-N -1 3 472.892 5.148 50 5 JKBAHM Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101147917 569784649 /nfs/dbraw/zinc/78/46/49/569784649.db2.gz TZGJHJKWADXIOC-NXCFDTQHSA-N -1 3 479.492 5.108 50 5 JKBAHM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccc(Cl)cc1 ZINC000102129681 569809969 /nfs/dbraw/zinc/80/99/69/569809969.db2.gz CGCYAGBDMYXIFT-UHFFFAOYSA-N -1 3 492.231 5.714 50 5 JKBAHM O=c1nc(C(Cl)=Cc2cc([N+](=O)[O-])c(F)cc2F)[n-]c2scc(-c3cccs3)c21 ZINC000040116063 569816483 /nfs/dbraw/zinc/81/64/83/569816483.db2.gz RCBDHBOHZAJOCB-WMZJFQQLSA-N -1 3 451.863 6.049 50 5 JKBAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2c(F)cccc2Cl)c(C)c1 ZINC000102766473 569823065 /nfs/dbraw/zinc/82/30/65/569823065.db2.gz XRNUNXKWWYCCAH-RJGXRXQPSA-N -1 3 495.894 5.055 50 5 JKBAHM Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000137670579 569865141 /nfs/dbraw/zinc/86/51/41/569865141.db2.gz TZGJHJKWADXIOC-JIMJEQGWSA-N -1 3 479.492 5.108 50 5 JKBAHM O=C1[C@@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000137915821 569865425 /nfs/dbraw/zinc/86/54/25/569865425.db2.gz DBBQJJJRVZFRHU-ISJGIBHGSA-N -1 3 499.910 5.453 50 5 JKBAHM COc1ccc(CCOc2ccc(-c3c4c[nH]nc4nc4c5ccc([O-])cc5oc43)cc2)cc1 ZINC000217906695 569882031 /nfs/dbraw/zinc/88/20/31/569882031.db2.gz XGDALQWZTHQRGT-UHFFFAOYSA-N -1 3 451.482 5.860 50 5 biogenic JKBAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000226939223 570039551 /nfs/dbraw/zinc/03/95/51/570039551.db2.gz YAGSEIQCOXLKEW-CCDWMCETSA-N -1 3 497.532 5.374 50 5 JKBAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2c(F)cccc2Cl)c(C)c1 ZINC000245247802 570059446 /nfs/dbraw/zinc/05/94/46/570059446.db2.gz XRNUNXKWWYCCAH-DNVJHFABSA-N -1 3 495.894 5.055 50 5 JKBAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2c3ccccc3cc3ccccc32)cc1 ZINC000245310670 570063260 /nfs/dbraw/zinc/06/32/60/570063260.db2.gz JPCDTXWJEMQXSW-IDZRBWSNSA-N -1 3 484.555 6.353 50 5 JKBAHM Cc1cc(C(F)F)n2nc(C(=O)[N-]c3cc(Sc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)nc2n1 ZINC000001111391 194027804 /nfs/dbraw/zinc/02/78/04/194027804.db2.gz SIIZLYILDAGOKN-UHFFFAOYSA-N -1 3 490.879 5.335 50 5 JKBAHM O=c1c2ccccc2c2cc([O-])c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 ZINC000004429711 194390043 /nfs/dbraw/zinc/39/00/43/194390043.db2.gz MGYICCKROPVHMA-UHFFFAOYSA-N -1 3 488.498 7.357 50 5 JKBAHM CCOC(=O)c1c([N-]C(=O)c2sc3cccc([N+](=O)[O-])c3c2Cl)sc2c1CCCC2 ZINC000016683092 521413390 /nfs/dbraw/zinc/41/33/90/521413390.db2.gz BPTJJSOAXLVPLY-UHFFFAOYSA-N -1 3 464.952 5.832 50 5 JKBAHM CCOC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc(C)c1-c1ccc(Cl)cc1 ZINC000002102080 554042944 /nfs/dbraw/zinc/04/29/44/554042944.db2.gz POEYDQCSJZKWMB-UHFFFAOYSA-N -1 3 489.893 5.622 50 5 JKBAHM Cc1ccc(N2C(=O)c3[n-]nc(-c4ccc(Br)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000002746460 554324363 /nfs/dbraw/zinc/32/43/63/554324363.db2.gz KMPYDSCNIMFPIX-HSZRJFAPSA-N -1 3 489.329 5.806 50 5 JKBAHM Cc1ccc(N2C(=O)c3n[n-]c(-c4ccc(Br)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000002746460 554324364 /nfs/dbraw/zinc/32/43/64/554324364.db2.gz KMPYDSCNIMFPIX-HSZRJFAPSA-N -1 3 489.329 5.806 50 5 JKBAHM CCc1ccc(-c2csc([N-]C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2C(=O)OC(C)C)cc1 ZINC000002760101 554331192 /nfs/dbraw/zinc/33/11/92/554331192.db2.gz ZFKMLPZCHKSGQL-UHFFFAOYSA-N -1 3 483.502 5.611 50 5 JKBAHM O=C([N-]c1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004427911 554477388 /nfs/dbraw/zinc/47/73/88/554477388.db2.gz BYUZXWHIDSPSCF-UHFFFAOYSA-N -1 3 474.454 5.110 50 5 JKBAHM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]N(Cc2ccc(-c3ccccc3)cc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000008435004 554587034 /nfs/dbraw/zinc/58/70/34/554587034.db2.gz QVHBCAMQMMJOAU-UHFFFAOYSA-N -1 3 485.456 6.112 50 5 JKBAHM COc1ccc(C(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000008828008 554718125 /nfs/dbraw/zinc/71/81/25/554718125.db2.gz VFONXWIUPYBIBJ-UHFFFAOYSA-N -1 3 450.834 5.486 50 5 JKBAHM CCOc1cc(-c2c3c(nc4ccc5ccccc5c42)CC[C@@H](C)C3)cc(Br)c1[O-] ZINC000008846643 554745552 /nfs/dbraw/zinc/74/55/52/554745552.db2.gz ABRCDYSHPWLCIS-OAHLLOKOSA-N -1 3 462.387 7.047 50 5 JKBAHM COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])cc1OC ZINC000009066161 554885546 /nfs/dbraw/zinc/88/55/46/554885546.db2.gz VGVNCZNCXONYBD-UHFFFAOYSA-N -1 3 462.458 5.527 50 5 JKBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)c([N+](=O)[O-])c1)ON(c1ccccc1)[C@@H]2c1cccc2ccccc21 ZINC000009075393 554886666 /nfs/dbraw/zinc/88/66/66/554886666.db2.gz SRLUQNQQGCXAOS-UBFVSLLYSA-N -1 3 499.910 5.453 50 5 JKBAHM O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]c(C(F)(F)F)c3-c3ccccc3)c([O-])c2)cc1 ZINC000009128729 554925871 /nfs/dbraw/zinc/92/58/71/554925871.db2.gz WTHIFQDIYNFKAI-UHFFFAOYSA-N -1 3 455.392 5.955 50 5 JKBAHM O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1Cl ZINC000009414237 555181381 /nfs/dbraw/zinc/18/13/81/555181381.db2.gz ATXQSCZGSGUDEK-UHFFFAOYSA-N -1 3 453.813 5.638 50 5 JKBAHM Cc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])cc(-c2nc3cc(Cl)ccc3o2)c1[O-] ZINC000013655897 555555126 /nfs/dbraw/zinc/55/51/26/555555126.db2.gz JSYKWYYTQKMUMK-UHFFFAOYSA-N -1 3 453.838 5.088 50 5 JKBAHM Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NC(=S)[N-]c3c(C)cc(C)cc3[N+](=O)[O-])cc12 ZINC000013881891 555640253 /nfs/dbraw/zinc/64/02/53/555640253.db2.gz LGRZFEHKBCOCNX-UHFFFAOYSA-N -1 3 486.597 5.958 50 5 JKBAHM Cc1ccc(N2C(=O)c3[n-]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020212912 555706604 /nfs/dbraw/zinc/70/66/04/555706604.db2.gz YYJFMEBTXGTUJU-QHCPKHFHSA-N -1 3 489.329 5.806 50 5 JKBAHM Cc1ccc(N2C(=O)c3n[n-]c(-c4ccc(Br)cc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020212912 555706607 /nfs/dbraw/zinc/70/66/07/555706607.db2.gz YYJFMEBTXGTUJU-QHCPKHFHSA-N -1 3 489.329 5.806 50 5 JKBAHM O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)[N-]c1ccc(Cl)cc1[N+](=O)[O-] ZINC000012137265 555914402 /nfs/dbraw/zinc/91/44/02/555914402.db2.gz LZQLLFSENBPRGH-UHFFFAOYSA-N -1 3 462.742 5.227 50 5 JKBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)c([N+](=O)[O-])c1)ON(c1ccccc1)[C@H]2c1cccc2ccccc21 ZINC000018208056 556310227 /nfs/dbraw/zinc/31/02/27/556310227.db2.gz SRLUQNQQGCXAOS-DSNGMDLFSA-N -1 3 499.910 5.453 50 5 JKBAHM CCOC(=O)c1c2c(sc1[N-]C(=O)c1nn(C34CC5CC(CC(C5)C3)C4)cc1[N+](=O)[O-])CCCC2 ZINC000008454504 569591513 /nfs/dbraw/zinc/59/15/13/569591513.db2.gz JMILFSDIMJDRQV-UHFFFAOYSA-N -1 3 498.605 5.086 50 5 JKBAHM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)[N-]c1cc(Oc2cccnc2)cc([N+](=O)[O-])c1 ZINC000034911083 569671500 /nfs/dbraw/zinc/67/15/00/569671500.db2.gz GKEQRHWSTFCITR-UHFFFAOYSA-N -1 3 485.283 6.305 50 5 JKBAHM Cc1sc2[n-]c(CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)nc(=O)c2c1-c1ccc(C)cc1 ZINC000095469907 569723345 /nfs/dbraw/zinc/72/33/45/569723345.db2.gz APNZRPYNWWJCKK-UHFFFAOYSA-N -1 3 468.966 5.462 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101017090 569779622 /nfs/dbraw/zinc/77/96/22/569779622.db2.gz FTVIVDWHGAIVHY-FQEVSTJZSA-N -1 3 490.882 5.287 50 5 JKBAHM Cc1ccc([N-]c2c(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000102129666 569809988 /nfs/dbraw/zinc/80/99/88/569809988.db2.gz WJBMJHGWNXZACV-UHFFFAOYSA-N -1 3 471.813 5.369 50 5 JKBAHM COc1ccc(CCOc2ccc(-c3c4c[nH]nc4nc4c5ccc([O-])cc5oc43)cc2OC)cc1 ZINC000217612464 569880560 /nfs/dbraw/zinc/88/05/60/569880560.db2.gz CUPSDOZJAFHDFP-UHFFFAOYSA-N -1 3 481.508 5.869 50 5 biogenic JKBAHM [O-]c1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1cccc(OCCc2ccc3c(c2)CCO3)c1 ZINC000217808487 569881684 /nfs/dbraw/zinc/88/16/84/569881684.db2.gz LNIJFVLMWDRIOQ-UHFFFAOYSA-N -1 3 463.493 5.786 50 5 biogenic JKBAHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(Cl)cc2Cl)c1 ZINC000245245182 570058918 /nfs/dbraw/zinc/05/89/18/570058918.db2.gz BITHNFCOBAMDHH-YPAWHYETSA-N -1 3 498.322 5.261 50 5 JKBAHM COc1ccc(CCOc2ccc(-c3c4cnn(C)c4nc4c5ccc([O-])cc5oc43)cc2OC)cc1 ZINC000253410994 570097758 /nfs/dbraw/zinc/09/77/58/570097758.db2.gz OAZVXIFDQOAERQ-UHFFFAOYSA-N -1 3 495.535 5.879 50 5 biogenic JKBAHM O=c1oc2ccc3ccccc3c2cc1-c1nnc([N-]c2cc(C(F)(F)F)ccc2Cl)s1 ZINC000002956095 194179631 /nfs/dbraw/zinc/17/96/31/194179631.db2.gz NAYUEFUBGBDYAW-UHFFFAOYSA-N -1 3 473.863 6.881 50 5 JKBAHM CSc1ccccc1[N-]C(=O)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003020561 194208498 /nfs/dbraw/zinc/20/84/98/194208498.db2.gz QJBAGAHZUIOUBD-UHFFFAOYSA-N -1 3 462.936 5.055 50 5 JKBAHM CCOC(=O)c1[n-]c(COC(=O)c2c3ccccc3cc3ccccc32)c(C(=O)OCC)c1C ZINC000003300789 194272356 /nfs/dbraw/zinc/27/23/56/194272356.db2.gz CEHNYIUOWFYNDP-UHFFFAOYSA-N -1 3 459.498 5.340 50 5 JKBAHM O=c1nc(CSc2nc3ccc([N+](=O)[O-])cc3s2)[n-]c2scc(-c3ccccc3)c21 ZINC000003376119 194307543 /nfs/dbraw/zinc/30/75/43/194307543.db2.gz GJKQUQKIHDXKSS-UHFFFAOYSA-N -1 3 452.542 5.462 50 5 JKBAHM O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]cc3-c3ccc(Br)cc3)c([O-])c2)cc1 ZINC000009210040 194597968 /nfs/dbraw/zinc/59/79/68/194597968.db2.gz HIVCURHVHXYWOB-UHFFFAOYSA-N -1 3 466.291 5.699 50 5 JKBAHM COC(=O)c1ccc2c(=O)[n-]c(C(Cl)=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)nc2c1 ZINC000021191284 195291250 /nfs/dbraw/zinc/29/12/50/195291250.db2.gz PBSHLSLGLGAQLO-YBEGLDIGSA-N -1 3 486.267 5.268 50 5 JKBAHM CC(C)N1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)c2-c2nc3ccccc3s2)C1 ZINC000016837201 519690731 /nfs/dbraw/zinc/69/07/31/519690731.db2.gz HUUNHYHFXLOHGD-UHFFFAOYSA-N -1 3 468.560 5.545 50 5 JKBAHM Cc1c(C(=O)OC(C)C)sc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C(=O)OC(C)C ZINC000002083579 554029141 /nfs/dbraw/zinc/02/91/41/554029141.db2.gz NWMUMPALAYTCJC-UHFFFAOYSA-N -1 3 468.915 5.001 50 5 JKBAHM CCOC(=O)c1c([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000002093029 554036801 /nfs/dbraw/zinc/03/68/01/554036801.db2.gz IHZPZIDVJGXCNF-GFCCVEGCSA-N -1 3 464.971 5.890 50 5 JKBAHM COC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc(C)c1-c1ccc(C)c(C)c1 ZINC000002101516 554042688 /nfs/dbraw/zinc/04/26/88/554042688.db2.gz BPZLCFQVGMFQOE-UHFFFAOYSA-N -1 3 469.475 5.196 50 5 JKBAHM Cc1cccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C(=O)OC(C)C)c1 ZINC000002101301 554042701 /nfs/dbraw/zinc/04/27/01/554042701.db2.gz QCOTZFHZDDMIKA-UHFFFAOYSA-N -1 3 469.475 5.357 50 5 JKBAHM CCOc1ccc(-c2csc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C(=O)OC(C)C)cc1 ZINC000002101978 554042978 /nfs/dbraw/zinc/04/29/78/554042978.db2.gz ASUBJTPZQKYLCM-UHFFFAOYSA-N -1 3 499.501 5.448 50 5 JKBAHM CCCOC(=O)c1c(-c2ccccc2)csc1[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002102378 554043230 /nfs/dbraw/zinc/04/32/30/554043230.db2.gz LTIBZNSLKLSMHQ-UHFFFAOYSA-N -1 3 455.448 5.051 50 5 JKBAHM CCOC(=O)c1c(-c2cc(C)ccc2C)csc1[N-]C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002103647 554044146 /nfs/dbraw/zinc/04/41/46/554044146.db2.gz IFUJFJPRZXBDHI-UHFFFAOYSA-N -1 3 469.475 5.277 50 5 JKBAHM CCOc1ccc(NC(=O)c2c([N-]C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc3c2CCCC3)cc1 ZINC000006601206 554555910 /nfs/dbraw/zinc/55/59/10/554555910.db2.gz SANXKCNZGKIYMQ-UHFFFAOYSA-N -1 3 499.976 6.092 50 5 JKBAHM Cc1ccc(-c2nc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc2-c2ccccc2)cc1 ZINC000008856870 554753045 /nfs/dbraw/zinc/75/30/45/554753045.db2.gz MJVZYWOCZNYIFS-UHFFFAOYSA-N -1 3 460.471 5.854 50 5 JKBAHM O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]cc3Oc3ccccc3Br)c([O-])c2)cc1 ZINC000009280942 555049717 /nfs/dbraw/zinc/04/97/17/555049717.db2.gz JZCQFBOOJJAXPJ-UHFFFAOYSA-N -1 3 482.290 5.824 50 5 JKBAHM Cc1ccc(NC(=O)[C@@H](Sc2n[n-]c(-c3cccs3)n2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009463547 555234108 /nfs/dbraw/zinc/23/41/08/555234108.db2.gz KRZNILOQRINRFZ-SFHVURJKSA-N -1 3 451.533 5.222 50 5 JKBAHM O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009518520 555313639 /nfs/dbraw/zinc/31/36/39/555313639.db2.gz GVRBNFCQWXCRDU-UHFFFAOYSA-N -1 3 493.859 5.270 50 5 JKBAHM CCCCCCNc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000013896437 555643758 /nfs/dbraw/zinc/64/37/58/555643758.db2.gz VRKCRZDKCLAYNW-UHFFFAOYSA-N -1 3 482.385 5.388 50 5 JKBAHM CC(=O)N1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)c2-c2nc3ccccc3s2)C1 ZINC000016890380 556171140 /nfs/dbraw/zinc/17/11/40/556171140.db2.gz NXERSQQYHCFIOJ-UHFFFAOYSA-N -1 3 484.584 5.151 50 5 JKBAHM O=C([N-]c1nc(-c2cccc3ccccc32)cs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl ZINC000027500121 556281447 /nfs/dbraw/zinc/28/14/47/556281447.db2.gz HNGLZGSITAWGPX-UHFFFAOYSA-N -1 3 454.851 5.685 50 5 JKBAHM O=C([N-]c1nc(-c2ccc(I)cc2)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000027521275 556284247 /nfs/dbraw/zinc/28/42/47/556284247.db2.gz MKHBLKDDMTVAAB-UHFFFAOYSA-N -1 3 485.690 5.229 50 5 JKBAHM O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1n[n-]c(-c2cccs2)n1)c1ccccc1 ZINC000013115200 556322109 /nfs/dbraw/zinc/32/21/09/556322109.db2.gz KMQNFERMOTWBEE-QGZVFWFLSA-N -1 3 471.951 5.567 50 5 JKBAHM O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1n[n-]c(-c2cccs2)n1)c1ccccc1 ZINC000013115198 556322143 /nfs/dbraw/zinc/32/21/43/556322143.db2.gz KMQNFERMOTWBEE-KRWDZBQOSA-N -1 3 471.951 5.567 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101019034 569779545 /nfs/dbraw/zinc/77/95/45/569779545.db2.gz RQQPPKAJDTYZLG-NRFANRHFSA-N -1 3 472.892 5.148 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000101019032 569779556 /nfs/dbraw/zinc/77/95/56/569779556.db2.gz RQQPPKAJDTYZLG-OAQYLSRUSA-N -1 3 472.892 5.148 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101019729 569779707 /nfs/dbraw/zinc/77/97/07/569779707.db2.gz UXEBEPCMWPDVDO-FQEVSTJZSA-N -1 3 472.892 5.148 50 5 JKBAHM Cc1ccccc1[N-]c1c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102129698 569809996 /nfs/dbraw/zinc/80/99/96/569809996.db2.gz WZIREDAQGHBEPC-UHFFFAOYSA-N -1 3 471.813 5.369 50 5 JKBAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2c3ccccc3cc3ccccc32)cc1 ZINC000102740839 569819070 /nfs/dbraw/zinc/81/90/70/569819070.db2.gz JPCDTXWJEMQXSW-OIFRRMEBSA-N -1 3 484.555 6.353 50 5 JKBAHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(Cl)cc2Cl)c1 ZINC000102745536 569819705 /nfs/dbraw/zinc/81/97/05/569819705.db2.gz BITHNFCOBAMDHH-BHIFYINESA-N -1 3 498.322 5.261 50 5 JKBAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(-c3ccccc3)c1)ON(c1ccccc1)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000102765499 569822898 /nfs/dbraw/zinc/82/28/98/569822898.db2.gz JRARFLXUKCVKRZ-OYUWMTPXSA-N -1 3 491.503 5.313 50 5 JKBAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000229867605 570041638 /nfs/dbraw/zinc/04/16/38/570041638.db2.gz YAGSEIQCOXLKEW-ISJGIBHGSA-N -1 3 497.532 5.374 50 5 JKBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)c([N+](=O)[O-])c1)ON(c1ccccc1)[C@@H]2c1cccc2ccccc21 ZINC000229909089 570042212 /nfs/dbraw/zinc/04/22/12/570042212.db2.gz SRLUQNQQGCXAOS-ISJGIBHGSA-N -1 3 499.910 5.453 50 5 JKBAHM Cn1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1ccc(OCCc2ccc3c(c2)CCO3)cc1 ZINC000253414310 570098533 /nfs/dbraw/zinc/09/85/33/570098533.db2.gz XBAZGUCUSWXNKL-UHFFFAOYSA-N -1 3 477.520 5.797 50 5 biogenic JKBAHM Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002998002 194198351 /nfs/dbraw/zinc/19/83/51/194198351.db2.gz POIADWOVOURQGL-UHFFFAOYSA-N -1 3 456.593 5.905 50 5 JKBAHM O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)c1 ZINC000003206112 194238942 /nfs/dbraw/zinc/23/89/42/194238942.db2.gz PUQQECOCLMMKOS-UHFFFAOYSA-N -1 3 499.854 5.320 50 5 JKBAHM CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)[N-]c3ccccc3[N+](=O)[O-])c3ccccc3n2)c1 ZINC000012650091 195075458 /nfs/dbraw/zinc/07/54/58/195075458.db2.gz FEXHCVJDTQRSRZ-UHFFFAOYSA-N -1 3 486.553 5.724 50 5 JKBAHM COCc1cc(C)nc2sc(C(=O)c3ccccc3)c([N-]C(=O)c3ccccc3[N+](=O)[O-])c21 ZINC000012445356 522919113 /nfs/dbraw/zinc/91/91/13/522919113.db2.gz WZYWZVJZXNUKRP-UHFFFAOYSA-N -1 3 461.499 5.143 50 5 JKBAHM Cc1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(-c2nc3ccccc3o2)c1[O-] ZINC000012324681 525248583 /nfs/dbraw/zinc/24/85/83/525248583.db2.gz BFUJOLXPZSILRU-UHFFFAOYSA-N -1 3 472.501 5.660 50 5 JKBAHM O=C([N-]c1cc(-c2nc3ccccc3o2)ccc1Cl)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000008590702 527099548 /nfs/dbraw/zinc/09/95/48/527099548.db2.gz XBNDBVLFVBOOKS-UHFFFAOYSA-N -1 3 484.320 7.177 50 5 JKBAHM O=C1c2[n-]nc(-c3ccccc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1 ZINC000000651587 553732936 /nfs/dbraw/zinc/73/29/36/553732936.db2.gz FYGSQZHEDKHEPF-QFIPXVFZSA-N -1 3 464.403 5.754 50 5 JKBAHM O=C1c2n[n-]c(-c3ccccc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1 ZINC000000651587 553732937 /nfs/dbraw/zinc/73/29/37/553732937.db2.gz FYGSQZHEDKHEPF-QFIPXVFZSA-N -1 3 464.403 5.754 50 5 JKBAHM O=C1c2[n-]nc(-c3ccc(Br)cc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000000843877 553794497 /nfs/dbraw/zinc/79/44/97/553794497.db2.gz BYHUYKVNSGLLMD-QFIPXVFZSA-N -1 3 475.302 5.497 50 5 JKBAHM O=C1c2n[n-]c(-c3ccc(Br)cc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000000843877 553794499 /nfs/dbraw/zinc/79/44/99/553794499.db2.gz BYHUYKVNSGLLMD-QFIPXVFZSA-N -1 3 475.302 5.497 50 5 JKBAHM O=C1[N-]C(=O)c2cc(N3C(=O)c4cc5oc6ccccc6c6ccccc6oc5cc4C3=O)ccc21 ZINC000001099260 553907603 /nfs/dbraw/zinc/90/76/03/553907603.db2.gz SVRSXCIVVHBBET-UHFFFAOYSA-N -1 3 474.428 5.141 50 5 JKBAHM CCOc1cc(-c2cc(-c3cccnc3)c3c(ccc4ccccc43)n2)cc(Br)c1[O-] ZINC000002192550 554087723 /nfs/dbraw/zinc/08/77/23/554087723.db2.gz XEEJPEIYMJWWMQ-UHFFFAOYSA-N -1 3 471.354 6.984 50 5 JKBAHM COC(=O)c1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000002736803 554319699 /nfs/dbraw/zinc/31/96/99/554319699.db2.gz HBFPUAXYNGIBMI-LLVKDONJSA-N -1 3 450.944 5.500 50 5 JKBAHM COC(=O)c1c(-c2ccc(Br)cc2)csc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000002767355 554334503 /nfs/dbraw/zinc/33/45/03/554334503.db2.gz LQVKMWFZNFCJPI-UHFFFAOYSA-N -1 3 495.738 5.778 50 5 JKBAHM O=C(CCc1ccc([N+](=O)[O-])cc1)c1c([O-])cc(Oc2ccccc2)cc1Oc1ccccc1 ZINC000003125010 554426359 /nfs/dbraw/zinc/42/63/59/554426359.db2.gz KBLAVDSOADPJPE-UHFFFAOYSA-N -1 3 455.466 6.701 50 5 JKBAHM COc1ccc(-c2ccc(-c3nc4sc5c(c4c(=O)[n-]3)CCCCCC5)o2)c([N+](=O)[O-])c1 ZINC000008442367 554591908 /nfs/dbraw/zinc/59/19/08/554591908.db2.gz IAHXKLVFVROHEB-UHFFFAOYSA-N -1 3 451.504 5.487 50 5 JKBAHM Cc1noc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])c1-c1ccc(Br)cc1 ZINC000008767673 554668165 /nfs/dbraw/zinc/66/81/65/554668165.db2.gz RJTCONYOHVUZLU-UHFFFAOYSA-N -1 3 481.302 6.272 50 5 JKBAHM Cc1ccc(NC(=O)[C@H](Sc2n[n-]c(-c3cccs3)n2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009463546 555234075 /nfs/dbraw/zinc/23/40/75/555234075.db2.gz KRZNILOQRINRFZ-GOSISDBHSA-N -1 3 451.533 5.222 50 5 JKBAHM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](Sc1n[n-]c(-c2cccs2)n1)c1ccccc1 ZINC000009729203 555463758 /nfs/dbraw/zinc/46/37/58/555463758.db2.gz VRJFTUAMQCAFPR-KRWDZBQOSA-N -1 3 471.951 5.567 50 5 JKBAHM CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000019927867 555542820 /nfs/dbraw/zinc/54/28/20/555542820.db2.gz AYELLGUDZBBFBY-UHFFFAOYSA-N -1 3 473.441 5.022 50 5 JKBAHM O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2[O-])n1-c1ccc([N+](=O)[O-])cc1Cl ZINC000013748144 555607451 /nfs/dbraw/zinc/60/74/51/555607451.db2.gz BPBRMYLRBBKJCD-BJMVGYQFSA-N -1 3 498.720 5.586 50 5 JKBAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020212936 555706564 /nfs/dbraw/zinc/70/65/64/555706564.db2.gz POOVDQQAESIOKJ-RUZDIDTESA-N -1 3 482.496 5.220 50 5 JKBAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(C)cc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000020212936 555706568 /nfs/dbraw/zinc/70/65/68/555706568.db2.gz POOVDQQAESIOKJ-RUZDIDTESA-N -1 3 482.496 5.220 50 5 JKBAHM Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000014359096 555798070 /nfs/dbraw/zinc/79/80/70/555798070.db2.gz JCBFHLDOHCYGNU-UKTHLTGXSA-N -1 3 471.922 5.009 50 5 JKBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2Cl)ccc1SCc1cccc2ccccc21 ZINC000012541668 556015812 /nfs/dbraw/zinc/01/58/12/556015812.db2.gz FFQLAJBODIKLGP-UHFFFAOYSA-N -1 3 484.986 6.495 50 5 JKBAHM O=C1c2[n-]nc(-c3ccc([N+](=O)[O-])cc3)c2[C@@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000096581686 569741787 /nfs/dbraw/zinc/74/17/87/569741787.db2.gz JXBFBSDXXBWGCE-JOCHJYFZSA-N -1 3 475.302 5.497 50 5 JKBAHM O=C1c2n[n-]c(-c3ccc([N+](=O)[O-])cc3)c2[C@@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000096581686 569741788 /nfs/dbraw/zinc/74/17/88/569741788.db2.gz JXBFBSDXXBWGCE-JOCHJYFZSA-N -1 3 475.302 5.497 50 5 JKBAHM O=C1c2[n-]nc(-c3ccc([N+](=O)[O-])cc3)c2[C@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000096581688 569741801 /nfs/dbraw/zinc/74/18/01/569741801.db2.gz JXBFBSDXXBWGCE-QFIPXVFZSA-N -1 3 475.302 5.497 50 5 JKBAHM O=C1c2n[n-]c(-c3ccc([N+](=O)[O-])cc3)c2[C@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000096581688 569741802 /nfs/dbraw/zinc/74/18/02/569741802.db2.gz JXBFBSDXXBWGCE-QFIPXVFZSA-N -1 3 475.302 5.497 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000100884312 569774059 /nfs/dbraw/zinc/77/40/59/569774059.db2.gz HWHBVHVSEBRBNC-NRFANRHFSA-N -1 3 472.892 5.148 50 5 JKBAHM O=C([N-]c1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000830428 193920815 /nfs/dbraw/zinc/92/08/15/193920815.db2.gz MSQPWZHHODSGJM-UHFFFAOYSA-N -1 3 462.643 5.664 50 5 JKBAHM O=C([N-]c1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000000834950 193921736 /nfs/dbraw/zinc/92/17/36/193921736.db2.gz BXUGUWFULVIIPY-UHFFFAOYSA-N -1 3 478.258 6.164 50 5 JKBAHM O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000001858918 194150551 /nfs/dbraw/zinc/15/05/51/194150551.db2.gz IGDFPJGJMMMSPO-DHZHZOJOSA-N -1 3 476.539 5.104 50 5 JKBAHM O=c1[n-]c(=O)c2ccc3c4ccc5c(=O)n6c7ccccc7nc6c6ccc(c7ccc1c2c73)c4c65 ZINC000004016076 194369794 /nfs/dbraw/zinc/36/97/94/194369794.db2.gz INSSLQUYDBBRFG-UHFFFAOYSA-N -1 3 463.452 5.129 50 5 JKBAHM COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc([N+](=O)[O-])cc3)n2)c([O-])c1 ZINC000045068114 523166102 /nfs/dbraw/zinc/16/61/02/523166102.db2.gz GIHJYHWGONMFII-HXUWFJFHSA-N -1 3 478.555 5.850 50 5 JKBAHM [O-]c1ccccc1-c1cc(-c2ccc(OCc3ccccc3F)cc2)c2c(ccc3ccccc32)n1 ZINC000002191623 554086588 /nfs/dbraw/zinc/08/65/88/554086588.db2.gz GVQPGOFRSIKLAG-UHFFFAOYSA-N -1 3 471.531 8.146 50 5 JKBAHM Cc1c(C(=O)OC(C)C)sc([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1C(=O)OC(C)C ZINC000002743380 554322711 /nfs/dbraw/zinc/32/27/11/554322711.db2.gz ZPTSEUVQVNHSEL-UHFFFAOYSA-N -1 3 468.915 5.001 50 5 JKBAHM Cc1ccc(N2C(=O)c3[n-]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000002746159 554324064 /nfs/dbraw/zinc/32/40/64/554324064.db2.gz AJUSZRPQASCJCE-QHCPKHFHSA-N -1 3 489.329 5.806 50 5 JKBAHM Cc1ccc(N2C(=O)c3n[n-]c(-c4ccc(Br)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000002746159 554324067 /nfs/dbraw/zinc/32/40/67/554324067.db2.gz AJUSZRPQASCJCE-QHCPKHFHSA-N -1 3 489.329 5.806 50 5 JKBAHM Cc1ccc(N2C(=O)c3[n-]nc(-c4ccc(Br)cc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000002746459 554324399 /nfs/dbraw/zinc/32/43/99/554324399.db2.gz KMPYDSCNIMFPIX-QHCPKHFHSA-N -1 3 489.329 5.806 50 5 JKBAHM Cc1ccc(N2C(=O)c3n[n-]c(-c4ccc(Br)cc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000002746459 554324404 /nfs/dbraw/zinc/32/44/04/554324404.db2.gz KMPYDSCNIMFPIX-QHCPKHFHSA-N -1 3 489.329 5.806 50 5 JKBAHM CCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000002761797 554331874 /nfs/dbraw/zinc/33/18/74/554331874.db2.gz UXQCXFYOTDWDCT-UHFFFAOYSA-N -1 3 486.977 6.919 50 5 JKBAHM CCOc1cc(-c2c3c(nc4ccc5ccccc5c42)CC[C@H](C)C3)cc(Br)c1[O-] ZINC000008846642 554745527 /nfs/dbraw/zinc/74/55/27/554745527.db2.gz ABRCDYSHPWLCIS-HNNXBMFYSA-N -1 3 462.387 7.047 50 5 JKBAHM O=C([N-]c1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000008872264 554768597 /nfs/dbraw/zinc/76/85/97/554768597.db2.gz SFIQAUQEELPSSW-UHFFFAOYSA-N -1 3 463.902 5.855 50 5 JKBAHM O=[N+]([O-])c1ccc(COc2ccc(-c3onc(C(F)(F)F)c3-c3ccccc3)c([O-])c2)cc1 ZINC000008994289 554854403 /nfs/dbraw/zinc/85/44/03/554854403.db2.gz GBFSVPWBORNWGG-UHFFFAOYSA-N -1 3 456.376 6.220 50 5 JKBAHM O=C(NC(=S)[N-]c1ccc(Cl)cc1[N+](=O)[O-])c1cccc2c(Br)cccc12 ZINC000009142317 554935451 /nfs/dbraw/zinc/93/54/51/554935451.db2.gz PMMCCPABLOCMRP-UHFFFAOYSA-N -1 3 464.728 5.291 50 5 JKBAHM COC(=O)c1ccc(Oc2c(C)[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])cc1 ZINC000009160525 554949761 /nfs/dbraw/zinc/94/97/61/554949761.db2.gz CWFYVANULOWZOJ-UHFFFAOYSA-N -1 3 475.457 5.157 50 5 JKBAHM CCOc1ccccc1Oc1c(C)[nH]nc1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1[O-] ZINC000009210757 554980477 /nfs/dbraw/zinc/98/04/77/554980477.db2.gz AYNSSMYDXRUCQL-UHFFFAOYSA-N -1 3 461.474 5.769 50 5 JKBAHM COc1cc2sc([N-]C(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)nc2cc1Cl ZINC000009226492 554999279 /nfs/dbraw/zinc/99/92/79/554999279.db2.gz XVSWWQNDGQPKCO-UHFFFAOYSA-N -1 3 454.316 5.987 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1cccc([N+](=O)[O-])c1 ZINC000009330017 555100538 /nfs/dbraw/zinc/10/05/38/555100538.db2.gz NGNKRSMKQYTCNH-OAQYLSRUSA-N -1 3 490.882 5.287 50 5 JKBAHM Cc1cc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc(-c2nc3ncccc3o2)c1[O-] ZINC000009423786 555188433 /nfs/dbraw/zinc/18/84/33/555188433.db2.gz OCTGKQQJYKOYPF-UHFFFAOYSA-N -1 3 458.474 5.263 50 5 JKBAHM COc1ccccc1NC(=O)c1c2c(sc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl)C[C@@H](C)CC2 ZINC000013382081 555393489 /nfs/dbraw/zinc/39/34/89/555393489.db2.gz RNKPBNHYRZASQB-ZDUSSCGKSA-N -1 3 499.976 5.948 50 5 JKBAHM CCOC(=O)c1c([N-]C(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)oc2c1CC[C@@H](C)C2 ZINC000011689790 555799701 /nfs/dbraw/zinc/79/97/01/555799701.db2.gz NWNVDJJWNYKUGU-CYBMUJFWSA-N -1 3 468.462 5.010 50 5 JKBAHM CCN1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)c2-c2nc3ccccc3s2)C1 ZINC000023153871 556024992 /nfs/dbraw/zinc/02/49/92/556024992.db2.gz AJDRFYKAUKTZFZ-UHFFFAOYSA-N -1 3 470.601 5.625 50 5 JKBAHM Cc1ccc([N-]C(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c([N+](=O)[O-])c1 ZINC000012857598 556118276 /nfs/dbraw/zinc/11/82/76/556118276.db2.gz MZAPCHSRNUCGAU-UHFFFAOYSA-N -1 3 450.303 5.597 50 5 JKBAHM CC(=O)Nc1ccc([N-]c2c(C(=O)Nc3ccc(Cl)cc3)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000027497307 556280851 /nfs/dbraw/zinc/28/08/51/556280851.db2.gz SYDBWIVOXXKXQX-UHFFFAOYSA-N -1 3 469.841 5.111 50 5 JKBAHM Cc1cc(C)c([N-]C(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc32)c([N+](=O)[O-])c1 ZINC000008450923 569590981 /nfs/dbraw/zinc/59/09/81/569590981.db2.gz RYBXJZGLIFTSSQ-UHFFFAOYSA-N -1 3 456.527 5.554 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1ccc([N+](=O)[O-])cc1 ZINC000100840587 569772066 /nfs/dbraw/zinc/77/20/66/569772066.db2.gz OFSAYDZMVDYQKP-OAQYLSRUSA-N -1 3 472.892 5.148 50 5 JKBAHM CCCNc1nc2c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3[n-]c(=O)c2s1 ZINC000036612846 569777988 /nfs/dbraw/zinc/77/79/88/569777988.db2.gz JDMANNMMFBMMTL-UHFFFAOYSA-N -1 3 450.467 6.261 50 5 JKBAHM O=C([N-]c1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101017086 569779594 /nfs/dbraw/zinc/77/95/94/569779594.db2.gz FTVIVDWHGAIVHY-HXUWFJFHSA-N -1 3 490.882 5.287 50 5 JKBAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102752881 569821141 /nfs/dbraw/zinc/82/11/41/569821141.db2.gz TZGJHJKWADXIOC-TWJOJJKGSA-N -1 3 479.492 5.108 50 5 JKBAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2c(F)cccc2Cl)c(C)c1 ZINC000102766476 569823047 /nfs/dbraw/zinc/82/30/47/569823047.db2.gz XRNUNXKWWYCCAH-XPWALMASSA-N -1 3 495.894 5.055 50 5 JKBAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(-c3ccccc3)c1)ON(c1ccccc1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000137951739 569865496 /nfs/dbraw/zinc/86/54/96/569865496.db2.gz JRARFLXUKCVKRZ-GMQQYTKMSA-N -1 3 491.503 5.313 50 5 JKBAHM COc1cc(-c2c3c[nH]nc3nc3c4ccc([O-])cc4oc32)ccc1OCCc1ccc2c(c1)CCO2 ZINC000217714629 569881172 /nfs/dbraw/zinc/88/11/72/569881172.db2.gz RIRDZUGBNQYVRM-UHFFFAOYSA-N -1 3 493.519 5.795 50 5 biogenic JKBAHM O=C1[C@H]2C(=C([O-])N1c1cccc(-c3ccccc3)c1)ON(c1ccccc1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000229916293 570042256 /nfs/dbraw/zinc/04/22/56/570042256.db2.gz JRARFLXUKCVKRZ-KWXIBIRDSA-N -1 3 491.503 5.313 50 5 JKBAHM Cc1cccc2c([O-])c3c(=O)cc(OC(=O)[C@H]4CC[C@H](CNC(=O)OC(C)(C)C)CC4)cc-3oc12 ZINC000245325188 570064082 /nfs/dbraw/zinc/06/40/82/570064082.db2.gz CWTXTJDQLLCPHB-QAQDUYKDSA-N -1 3 481.545 5.197 50 5 JKBAHM