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(c1ccc(Br)cc1)[C@@H]1[C@@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000009636678 555344300 /nfs/dbraw/zinc/34/43/00/555344300.db2.gz NVSRYIFVBUTHEE-ZJZGAYNASA-N 0 3 475.342 5.345 40 5 JKBBHN O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccccc32)cc1[N+](=O)[O-] ZINC000013283725 555371543 /nfs/dbraw/zinc/37/15/43/555371543.db2.gz MXGOPNVMLYFVTE-UHFFFAOYSA-N 0 3 476.496 6.278 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016195552 556128947 /nfs/dbraw/zinc/12/89/47/556128947.db2.gz LZKKETMGHYRLPI-UHFFFAOYSA-N 0 3 459.905 5.177 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(F)cc1 ZINC000016214657 556129663 /nfs/dbraw/zinc/12/96/63/556129663.db2.gz CKYBCDKHZZISIF-UHFFFAOYSA-N 0 3 459.905 5.177 40 5 JKBBHN COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccc(Cl)cc1 ZINC000016228216 556130478 /nfs/dbraw/zinc/13/04/78/556130478.db2.gz OKQGJMVODXTPAF-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3Cl)ccc3ccccc32)c(Cl)c1 ZINC000016525920 556142015 /nfs/dbraw/zinc/14/20/15/556142015.db2.gz OJAOCZIITDCGOA-UHFFFAOYSA-N 0 3 496.394 6.836 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000016688689 556152496 /nfs/dbraw/zinc/15/24/96/556152496.db2.gz KOCFWLFHUSEWPM-UHFFFAOYSA-N 0 3 490.387 6.081 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1Cl ZINC000016689262 556152730 /nfs/dbraw/zinc/15/27/30/556152730.db2.gz SYTDVWWMOJKDRR-UHFFFAOYSA-N 0 3 490.387 6.081 40 5 JKBBHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000059559260 569606949 /nfs/dbraw/zinc/60/69/49/569606949.db2.gz VTMJEPRRNBKIGW-UHFFFAOYSA-N 0 3 499.615 5.160 40 5 JKBBHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101147922 569784668 /nfs/dbraw/zinc/78/46/68/569784668.db2.gz TZGJHJKWADXIOC-GSDHBNRESA-N 0 3 479.492 5.108 40 5 JKBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4c(F)cccc4Cl)[C@@H]3C2=O)c(C)c1 ZINC000101239991 569787942 /nfs/dbraw/zinc/78/79/42/569787942.db2.gz XRNUNXKWWYCCAH-ZRBLBEILSA-N 0 3 495.894 5.055 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102706934 569816539 /nfs/dbraw/zinc/81/65/39/569816539.db2.gz SRLUQNQQGCXAOS-SDHOMARFSA-N 0 3 499.910 5.453 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccccc1 ZINC000102723449 569817394 /nfs/dbraw/zinc/81/73/94/569817394.db2.gz YAGSEIQCOXLKEW-SDHSZQHLSA-N 0 3 497.532 5.374 40 5 JKBBHN O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000225536905 570003629 /nfs/dbraw/zinc/00/36/29/570003629.db2.gz NOKUCGDPUQRCSN-UHFFFAOYSA-N 0 3 451.567 5.300 40 5 JKBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000009328788 555099632 /nfs/dbraw/zinc/09/96/32/555099632.db2.gz BITHNFCOBAMDHH-VSKRKVRLSA-N 0 3 498.322 5.261 40 5 JKBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000013769351 555613761 /nfs/dbraw/zinc/61/37/61/555613761.db2.gz BITHNFCOBAMDHH-FSSWDIPSSA-N 0 3 498.322 5.261 40 5 JKBBHN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154387 555674214 /nfs/dbraw/zinc/67/42/14/555674214.db2.gz OXIZXTGQQXJHRF-XBXARRHUSA-N 0 3 487.343 5.223 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(Br)cc3)o2)c(Cl)c1 ZINC000022076608 555871655 /nfs/dbraw/zinc/87/16/55/555871655.db2.gz UOFJMPCTNUJANT-UHFFFAOYSA-N 0 3 450.720 5.472 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1c(F)cccc1Cl ZINC000016196285 556128845 /nfs/dbraw/zinc/12/88/45/556128845.db2.gz FGNLKBJIHBTQJJ-UHFFFAOYSA-N 0 3 494.350 5.830 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(Cl)cc1 ZINC000016214636 556129474 /nfs/dbraw/zinc/12/94/74/556129474.db2.gz KFWMJJDSRCSEDD-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1cccc(Cl)c1 ZINC000016214789 556129492 /nfs/dbraw/zinc/12/94/92/556129492.db2.gz RXFIJZDTSOMDRH-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccc(F)cc1 ZINC000016228223 556130449 /nfs/dbraw/zinc/13/04/49/556130449.db2.gz PUDXBIWRFQCGKT-UHFFFAOYSA-N 0 3 459.905 5.177 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1C ZINC000016362773 556136616 /nfs/dbraw/zinc/13/66/16/556136616.db2.gz TUVWCAAEXZPXDL-UHFFFAOYSA-N 0 3 455.942 5.346 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)c(Cl)c1 ZINC000016401590 556138323 /nfs/dbraw/zinc/13/83/23/556138323.db2.gz DVUCKFPQTCVUQN-UHFFFAOYSA-N 0 3 480.779 6.336 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000016401811 556138334 /nfs/dbraw/zinc/13/83/34/556138334.db2.gz OMXPZVIMKXBMDQ-UHFFFAOYSA-N 0 3 480.779 6.336 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccc(F)cc2)c(Cl)c1 ZINC000016401813 556138394 /nfs/dbraw/zinc/13/83/94/556138394.db2.gz HWOWDTPRLVBLNG-UHFFFAOYSA-N 0 3 464.324 5.821 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccccc2)c(Cl)c1 ZINC000016480532 556140317 /nfs/dbraw/zinc/14/03/17/556140317.db2.gz QYJDTWCQMIPEKS-UHFFFAOYSA-N 0 3 490.785 5.791 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1F ZINC000016688744 556152380 /nfs/dbraw/zinc/15/23/80/556152380.db2.gz YWVYTVKSEWQZKN-UHFFFAOYSA-N 0 3 473.932 5.567 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102741965 569819130 /nfs/dbraw/zinc/81/91/30/569819130.db2.gz KHIKRHXUAYKXPT-GVAUOCQISA-N 0 3 499.454 5.045 40 5 JKBBHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102752878 569821134 /nfs/dbraw/zinc/82/11/34/569821134.db2.gz TZGJHJKWADXIOC-UODIDJSMSA-N 0 3 479.492 5.108 40 5 JKBBHN COc1ccc([C@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1OC ZINC000008974443 554845826 /nfs/dbraw/zinc/84/58/26/554845826.db2.gz QDIXKEGDBTYJGN-PZYJALBSSA-N 0 3 490.943 5.253 40 5 JKBBHN CCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccccc1 ZINC000022076878 555871580 /nfs/dbraw/zinc/87/15/80/555871580.db2.gz FXNNOCTZHXYPES-UHFFFAOYSA-N 0 3 455.942 5.428 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1cccs1 ZINC000022107537 555874292 /nfs/dbraw/zinc/87/42/92/555874292.db2.gz GELSQJURBCAYLU-UHFFFAOYSA-N 0 3 482.389 5.752 40 5 JKBBHN O=C(c1ccc(Br)cc1)[C@H]1[C@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N12 ZINC000012062440 555899679 /nfs/dbraw/zinc/89/96/79/555899679.db2.gz NVSRYIFVBUTHEE-UARRHKHWSA-N 0 3 475.342 5.345 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1F ZINC000016195884 556128993 /nfs/dbraw/zinc/12/89/93/556128993.db2.gz AZNKIXSZZCNMCP-UHFFFAOYSA-N 0 3 494.350 5.830 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(Cl)nc1 ZINC000016214764 556129462 /nfs/dbraw/zinc/12/94/62/556129462.db2.gz PEMZPEWFKWBACO-UHFFFAOYSA-N 0 3 477.348 5.086 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(F)cc1Cl ZINC000016214742 556129502 /nfs/dbraw/zinc/12/95/02/556129502.db2.gz WOPSFIYIOLNGTG-UHFFFAOYSA-N 0 3 494.350 5.830 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccccc2)cc1 ZINC000016480529 556140356 /nfs/dbraw/zinc/14/03/56/556140356.db2.gz YVXOIQABIDCNFL-UHFFFAOYSA-N 0 3 456.340 5.138 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102706940 569816573 /nfs/dbraw/zinc/81/65/73/569816573.db2.gz SRLUQNQQGCXAOS-DSITVLBTSA-N 0 3 499.910 5.453 40 5 JKBBHN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])[C@@]4(Cl)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118927734 569863801 /nfs/dbraw/zinc/86/38/01/569863801.db2.gz IUOUNLSFGGCHFC-OANHQPRKSA-N 0 3 466.106 7.293 40 5 JKBBHN CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCCC3)cc2)CC1 ZINC000225537003 570003582 /nfs/dbraw/zinc/00/35/82/570003582.db2.gz YVLOHCNAKAFNBC-UHFFFAOYSA-N 0 3 465.594 5.546 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000096298271 130052570 /nfs/dbraw/zinc/05/25/70/130052570.db2.gz JRARFLXUKCVKRZ-QKDODKLFSA-N 0 3 491.503 5.313 40 5 JKBBHN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])[C@@]4(Cl)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000096332240 535384713 /nfs/dbraw/zinc/38/47/13/535384713.db2.gz JQQAXXNZGKFEGG-RUXQDQFYSA-N 0 3 468.122 7.085 40 5 JKBBHN COc1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1OC ZINC000008974441 554845799 /nfs/dbraw/zinc/84/57/99/554845799.db2.gz QDIXKEGDBTYJGN-WSZJRCBQSA-N 0 3 490.943 5.253 40 5 JKBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4c(F)cccc4Cl)[C@H]3C2=O)c(C)c1 ZINC000009344767 555110068 /nfs/dbraw/zinc/11/00/68/555110068.db2.gz XRNUNXKWWYCCAH-ZLNRFVROSA-N 0 3 495.894 5.055 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1Cl ZINC000016214912 556129623 /nfs/dbraw/zinc/12/96/23/556129623.db2.gz PEEWGXWYBCYNBX-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccccc1F ZINC000016228292 556130490 /nfs/dbraw/zinc/13/04/90/556130490.db2.gz GBZGTJHZXQZSEY-UHFFFAOYSA-N 0 3 459.905 5.177 40 5 JKBBHN COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccc(Cl)cc1Cl ZINC000016228241 556130525 /nfs/dbraw/zinc/13/05/25/556130525.db2.gz QLGVCQKRAGPBLG-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccc(F)cc2)cc1 ZINC000016401803 556138358 /nfs/dbraw/zinc/13/83/58/556138358.db2.gz FQSYJJZEBWJYGZ-UHFFFAOYSA-N 0 3 474.330 5.277 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1 ZINC000016401801 556138401 /nfs/dbraw/zinc/13/84/01/556138401.db2.gz MGGHYCRBZFXFBU-UHFFFAOYSA-N 0 3 490.785 5.791 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccccc2F)cc1 ZINC000016449975 556139439 /nfs/dbraw/zinc/13/94/39/556139439.db2.gz POWRMPJDIPYYLQ-UHFFFAOYSA-N 0 3 474.330 5.277 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1 ZINC000016688631 556152350 /nfs/dbraw/zinc/15/23/50/556152350.db2.gz IVLBQYCFLZJOLQ-UHFFFAOYSA-N 0 3 455.942 5.428 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1Cl ZINC000016689260 556152723 /nfs/dbraw/zinc/15/27/23/556152723.db2.gz QPJNEOQBXSVLOG-UHFFFAOYSA-N 0 3 455.942 5.428 40 5 JKBBHN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000123228894 569864267 /nfs/dbraw/zinc/86/42/67/569864267.db2.gz JQQAXXNZGKFEGG-OYYOEVTJSA-N 0 3 468.122 7.085 40 5 JKBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000096297413 130052102 /nfs/dbraw/zinc/05/21/02/130052102.db2.gz BITHNFCOBAMDHH-BDTNDASRSA-N 0 3 498.322 5.261 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000096298272 130052659 /nfs/dbraw/zinc/05/26/59/130052659.db2.gz JRARFLXUKCVKRZ-VJGNERBWSA-N 0 3 491.503 5.313 40 5 JKBBHN CN(C)c1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 ZINC000009008994 554863053 /nfs/dbraw/zinc/86/30/53/554863053.db2.gz WGCKGYUFBBLHEK-QYOOZWMWSA-N 0 3 473.960 5.302 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000013810922 555626511 /nfs/dbraw/zinc/62/65/11/555626511.db2.gz JRARFLXUKCVKRZ-PVHODMMVSA-N 0 3 491.503 5.313 40 5 JKBBHN O=C(c1ccc(Br)cc1)[C@H]1[C@@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N12 ZINC000012062439 555899642 /nfs/dbraw/zinc/89/96/42/555899642.db2.gz NVSRYIFVBUTHEE-NEWJYFPISA-N 0 3 475.342 5.345 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1 ZINC000016195706 556128822 /nfs/dbraw/zinc/12/88/22/556128822.db2.gz UGZSAYPAHBSSKR-UHFFFAOYSA-N 0 3 486.366 5.147 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(C)cc1 ZINC000016292474 556133985 /nfs/dbraw/zinc/13/39/85/556133985.db2.gz LDGAJPABRSBMHP-UHFFFAOYSA-N 0 3 455.942 5.346 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1cccc(C)c1 ZINC000016349324 556136345 /nfs/dbraw/zinc/13/63/45/556136345.db2.gz NOADNUCSMPAFPD-UHFFFAOYSA-N 0 3 455.942 5.346 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cccc(OCc3ccc(Cl)cc3Cl)c2)c(Cl)c1 ZINC000016399619 556137518 /nfs/dbraw/zinc/13/75/18/556137518.db2.gz XXUVODAJWJRGPL-UHFFFAOYSA-N 0 3 480.779 6.336 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccccc2Cl)cc1 ZINC000016449973 556139450 /nfs/dbraw/zinc/13/94/50/556139450.db2.gz CVPZWZWORICYFY-UHFFFAOYSA-N 0 3 490.785 5.791 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3)ccc3ccccc32)c(Cl)c1 ZINC000016480630 556140352 /nfs/dbraw/zinc/14/03/52/556140352.db2.gz SRUFOPRDIXRUGH-UHFFFAOYSA-N 0 3 461.949 6.182 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)c(Cl)c1 ZINC000016525916 556142032 /nfs/dbraw/zinc/14/20/32/556142032.db2.gz AUCJOSSYXOFAPF-UHFFFAOYSA-N 0 3 496.394 6.836 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)cc1 ZINC000016525906 556142052 /nfs/dbraw/zinc/14/20/52/556142052.db2.gz PAOWGUOAYVIALR-UHFFFAOYSA-N 0 3 461.949 6.182 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016688464 556152023 /nfs/dbraw/zinc/15/20/23/556152023.db2.gz OQNWRSDDPUESAB-UHFFFAOYSA-N 0 3 490.387 6.081 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCC ZINC000016688368 556152077 /nfs/dbraw/zinc/15/20/77/556152077.db2.gz IKUKJGHVBIURQE-UHFFFAOYSA-N 0 3 472.767 5.010 40 5 JKBBHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018037554 556278321 /nfs/dbraw/zinc/27/83/21/556278321.db2.gz TZGJHJKWADXIOC-ZNZIZOMTSA-N 0 3 479.492 5.108 40 5 JKBBHN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])[C@@]4(Cl)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118927738 569863813 /nfs/dbraw/zinc/86/38/13/569863813.db2.gz IUOUNLSFGGCHFC-HTTNMUSBSA-N 0 3 466.106 7.293 40 5 JKBBHN CC1CCN(CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)cc2)CC1 ZINC000225506552 570000733 /nfs/dbraw/zinc/00/07/33/570000733.db2.gz VEESQDZCVILRNA-UHFFFAOYSA-N 0 3 451.567 5.156 40 5 JKBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000096297411 130052126 /nfs/dbraw/zinc/05/21/26/130052126.db2.gz BITHNFCOBAMDHH-FKBYEOEOSA-N 0 3 498.322 5.261 40 5 JKBBHN COc1ccc([C@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1OC ZINC000002337191 554154654 /nfs/dbraw/zinc/15/46/54/554154654.db2.gz QDIXKEGDBTYJGN-MRLUPLGUSA-N 0 3 490.943 5.253 40 5 JKBBHN O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc32)cc1 ZINC000005103461 554486623 /nfs/dbraw/zinc/48/66/23/554486623.db2.gz KUBNLSZSAIOAMS-UHFFFAOYSA-N 0 3 476.496 6.278 40 5 JKBBHN COc1ccc([C@@H]2C([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 ZINC000008836552 554736630 /nfs/dbraw/zinc/73/66/30/554736630.db2.gz VNLGKTVCIIXHRS-NGSHPTGOSA-N 0 3 460.917 5.245 40 5 JKBBHN CN(C)c1ccc([C@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 ZINC000009008995 554863034 /nfs/dbraw/zinc/86/30/34/554863034.db2.gz WGCKGYUFBBLHEK-CQJMVLFOSA-N 0 3 473.960 5.302 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1cccs1 ZINC000022076351 555871689 /nfs/dbraw/zinc/87/16/89/555871689.db2.gz FEMCDILVPYTKOS-UHFFFAOYSA-N 0 3 461.971 5.489 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCCc1ccccc1 ZINC000022107648 555874398 /nfs/dbraw/zinc/87/43/98/555874398.db2.gz CJDKTBUKTYUFDL-UHFFFAOYSA-N 0 3 455.942 5.080 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1F ZINC000016195882 556128921 /nfs/dbraw/zinc/12/89/21/556128921.db2.gz CZSLEBUGSYCSQM-UHFFFAOYSA-N 0 3 459.905 5.177 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1c(F)cccc1Cl ZINC000016196282 556128931 /nfs/dbraw/zinc/12/89/31/556128931.db2.gz BWOHSVPOAMIYFN-UHFFFAOYSA-N 0 3 459.905 5.177 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016195485 556128939 /nfs/dbraw/zinc/12/89/39/556128939.db2.gz AIEZNWKGFKMDTE-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000016196307 556129006 /nfs/dbraw/zinc/12/90/06/556129006.db2.gz PNJKABFVBXRGJY-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1 ZINC000016195733 556129012 /nfs/dbraw/zinc/12/90/12/556129012.db2.gz VMRQNYXKPMPVQP-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000016214701 556129440 /nfs/dbraw/zinc/12/94/40/556129440.db2.gz CMUMBZBMHXJREH-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1F ZINC000016214951 556129600 /nfs/dbraw/zinc/12/96/00/556129600.db2.gz ICWWFTKKOQOZOG-UHFFFAOYSA-N 0 3 459.905 5.177 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(F)cc1Cl ZINC000016214739 556129606 /nfs/dbraw/zinc/12/96/06/556129606.db2.gz TWXJLSDWVABDHD-UHFFFAOYSA-N 0 3 459.905 5.177 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000016449673 556139469 /nfs/dbraw/zinc/13/94/69/556139469.db2.gz IAJRVTASVDBNFQ-UHFFFAOYSA-N 0 3 480.779 6.336 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3Cl)ccc3ccccc32)cc1 ZINC000016525912 556142027 /nfs/dbraw/zinc/14/20/27/556142027.db2.gz BZUYYPXVCWIJAT-UHFFFAOYSA-N 0 3 461.949 6.182 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccc(F)cc3)ccc3ccccc32)c(Cl)c1 ZINC000016525918 556142072 /nfs/dbraw/zinc/14/20/72/556142072.db2.gz DBQRUHQAYMDOPP-UHFFFAOYSA-N 0 3 479.939 6.321 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(Cl)cc1 ZINC000016689073 556152810 /nfs/dbraw/zinc/15/28/10/556152810.db2.gz WTOCMAIZSODENS-UHFFFAOYSA-N 0 3 490.387 6.081 40 5 JKBBHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000059559246 569606854 /nfs/dbraw/zinc/60/68/54/569606854.db2.gz VRMYABCPCQFIOZ-UHFFFAOYSA-N 0 3 482.540 5.429 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102761718 569822320 /nfs/dbraw/zinc/82/23/20/569822320.db2.gz DBBQJJJRVZFRHU-SDHSZQHLSA-N 0 3 499.910 5.453 40 5 JKBBHN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])[C@@]4(Cl)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118924269 569863728 /nfs/dbraw/zinc/86/37/28/569863728.db2.gz JQQAXXNZGKFEGG-ZEQHCUNVSA-N 0 3 468.122 7.085 40 5 JKBBHN O=[N+]([O-])c1cc(-c2nc(C3(c4ccccc4)CCN(Cc4ccccc4)CC3)no2)cc([N+](=O)[O-])c1 ZINC000020522461 527325060 /nfs/dbraw/zinc/32/50/60/527325060.db2.gz QORFEXLDLPXXPR-UHFFFAOYSA-N 0 3 485.500 5.135 40 5 JKBBHN COc1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 ZINC000008836550 554736648 /nfs/dbraw/zinc/73/66/48/554736648.db2.gz VNLGKTVCIIXHRS-NDBXHCKUSA-N 0 3 460.917 5.245 40 5 JKBBHN COc1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1OC ZINC000008974442 554845824 /nfs/dbraw/zinc/84/58/24/554845824.db2.gz QDIXKEGDBTYJGN-QUKDMSEQSA-N 0 3 490.943 5.253 40 5 JKBBHN O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 ZINC000009636673 555344314 /nfs/dbraw/zinc/34/43/14/555344314.db2.gz NVSRYIFVBUTHEE-XQUALCHDSA-N 0 3 475.342 5.345 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccccc1 ZINC000013750784 555609300 /nfs/dbraw/zinc/60/93/00/555609300.db2.gz YAGSEIQCOXLKEW-SDHOMARFSA-N 0 3 497.532 5.374 40 5 JKBBHN Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2c(F)cccc2Cl)c(C)c1 ZINC000013811085 555626808 /nfs/dbraw/zinc/62/68/08/555626808.db2.gz XRNUNXKWWYCCAH-VABKMULXSA-N 0 3 495.894 5.055 40 5 JKBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4c(F)cccc4Cl)[C@@H]3C2=O)c(C)c1 ZINC000013811085 555626811 /nfs/dbraw/zinc/62/68/11/555626811.db2.gz XRNUNXKWWYCCAH-VABKMULXSA-N 0 3 495.894 5.055 40 5 JKBBHN O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154389 555674071 /nfs/dbraw/zinc/67/40/71/555674071.db2.gz RKGLZBLVAWHWSN-RMKNXTFCSA-N 0 3 487.343 5.223 40 5 JKBBHN O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154393 555674219 /nfs/dbraw/zinc/67/42/19/555674219.db2.gz DNQNPTCESZJWDI-ZZXKWVIFSA-N 0 3 487.343 5.223 40 5 JKBBHN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000022713241 555946549 /nfs/dbraw/zinc/94/65/49/555946549.db2.gz VXXCSKNHUODZKV-NTUHNPAUSA-N 0 3 476.964 5.222 40 5 JKBBHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000022739377 555948596 /nfs/dbraw/zinc/94/85/96/555948596.db2.gz HSRLIRVSXSLBNE-UHFFFAOYSA-N 0 3 482.540 5.429 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016428636 556138917 /nfs/dbraw/zinc/13/89/17/556138917.db2.gz UGORLGUJTXNJBL-UHFFFAOYSA-N 0 3 480.779 6.336 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2Cl)c(Cl)c1 ZINC000016449982 556139399 /nfs/dbraw/zinc/13/93/99/556139399.db2.gz ZISOLLPGPLCIFQ-UHFFFAOYSA-N 0 3 480.779 6.336 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3F)ccc3ccccc32)c(Cl)c1 ZINC000016525922 556142113 /nfs/dbraw/zinc/14/21/13/556142113.db2.gz PJTJQJNGZRRQDX-UHFFFAOYSA-N 0 3 479.939 6.321 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016688514 556152174 /nfs/dbraw/zinc/15/21/74/556152174.db2.gz YOQDQZAGLWIHCG-UHFFFAOYSA-N 0 3 473.932 5.567 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1 ZINC000016689227 556152678 /nfs/dbraw/zinc/15/26/78/556152678.db2.gz PJQSZXKRYCROCL-UHFFFAOYSA-N 0 3 455.942 5.428 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1 ZINC000016689071 556152700 /nfs/dbraw/zinc/15/27/00/556152700.db2.gz PVBNLLLPUDFFJO-UHFFFAOYSA-N 0 3 455.942 5.428 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000016689139 556152710 /nfs/dbraw/zinc/15/27/10/556152710.db2.gz IUVCZSVATDRYDV-UHFFFAOYSA-N 0 3 490.387 6.081 40 5 JKBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4c(F)cccc4Cl)[C@H]3C2=O)c(C)c1 ZINC000018113642 556289244 /nfs/dbraw/zinc/28/92/44/556289244.db2.gz XRNUNXKWWYCCAH-VJBWXMMDSA-N 0 3 495.894 5.055 40 5 JKBBHN CC1=C[C@@H](CN(C)Cc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000035442695 560079710 /nfs/dbraw/zinc/07/97/10/560079710.db2.gz AJOTUSLDCBFHSQ-LSQMVHIFSA-N 0 3 475.593 5.569 40 5 biogenic,in-vitro JKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccccc1 ZINC000102723457 569817475 /nfs/dbraw/zinc/81/74/75/569817475.db2.gz YAGSEIQCOXLKEW-DSITVLBTSA-N 0 3 497.532 5.374 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102741969 569819359 /nfs/dbraw/zinc/81/93/59/569819359.db2.gz KHIKRHXUAYKXPT-SDHSZQHLSA-N 0 3 499.454 5.045 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000102761716 569822204 /nfs/dbraw/zinc/82/22/04/569822204.db2.gz DBBQJJJRVZFRHU-SDHOMARFSA-N 0 3 499.910 5.453 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102761715 569822225 /nfs/dbraw/zinc/82/22/25/569822225.db2.gz DBBQJJJRVZFRHU-DSITVLBTSA-N 0 3 499.910 5.453 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000102761720 569822330 /nfs/dbraw/zinc/82/23/30/569822330.db2.gz DBBQJJJRVZFRHU-GVAUOCQISA-N 0 3 499.910 5.453 40 5 JKBBHN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC([N+](=O)[O-])[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000123228998 569864270 /nfs/dbraw/zinc/86/42/70/569864270.db2.gz JQQAXXNZGKFEGG-FDXOKOSPSA-N 0 3 468.122 7.085 40 5 JKBBHN O=C(NCc1ccccc1CN1CCCCC1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000224807291 569958436 /nfs/dbraw/zinc/95/84/36/569958436.db2.gz HCAIYDPBCIJKSY-ZXVVBBHZSA-N 0 3 455.558 5.438 40 5 JKBBHN CN(C)c1ccc([C@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 ZINC000002326543 554149456 /nfs/dbraw/zinc/14/94/56/554149456.db2.gz WGCKGYUFBBLHEK-SSUZURRFSA-N 0 3 473.960 5.302 40 5 JKBBHN CN(C)c1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3C=Cc4ccccc4N3[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 ZINC000009008993 554863023 /nfs/dbraw/zinc/86/30/23/554863023.db2.gz WGCKGYUFBBLHEK-QUMGSSFMSA-N 0 3 473.960 5.302 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 ZINC000009291936 555066823 /nfs/dbraw/zinc/06/68/23/555066823.db2.gz JRARFLXUKCVKRZ-PFBJBMPXSA-N 0 3 491.503 5.313 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1c(Cl)cccc1Cl ZINC000016196257 556128810 /nfs/dbraw/zinc/12/88/10/556128810.db2.gz BCGYBIUPAAEDJX-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016195554 556128830 /nfs/dbraw/zinc/12/88/30/556128830.db2.gz LWCJIBARDFZLDN-UHFFFAOYSA-N 0 3 494.350 5.830 40 5 JKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000016195813 556128959 /nfs/dbraw/zinc/12/89/59/556128959.db2.gz UPBUOVSJZIBLRT-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccccc1Cl ZINC000016228274 556130387 /nfs/dbraw/zinc/13/03/87/556130387.db2.gz ZKSTYNUIHMRGSZ-UHFFFAOYSA-N 0 3 476.360 5.691 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2F)c(Cl)c1 ZINC000016449984 556139488 /nfs/dbraw/zinc/13/94/88/556139488.db2.gz VPLDIODWOKBFOC-UHFFFAOYSA-N 0 3 464.324 5.821 40 5 JKBBHN O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)cc1 ZINC000016525910 556142042 /nfs/dbraw/zinc/14/20/42/556142042.db2.gz PNHFAKRYLJLAAC-UHFFFAOYSA-N 0 3 496.394 6.836 40 5 JKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1 ZINC000016688632 556152398 /nfs/dbraw/zinc/15/23/98/556152398.db2.gz WNPLFSRZTFNSCB-UHFFFAOYSA-N 0 3 490.387 6.081 40 5 JKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccccc1 ZINC000102723453 569817590 /nfs/dbraw/zinc/81/75/90/569817590.db2.gz YAGSEIQCOXLKEW-GVAUOCQISA-N 0 3 497.532 5.374 40 5 JKBBHN