smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1n[nH]c(Sc2c(Cl)cccc2[N+](=O)[O-])n1 ZINC000070462291 374183197 /nfs/dbraw/zinc/18/31/97/374183197.db2.gz UFALVDLGAGQGAE-UHFFFAOYSA-N 0 1 270.701 2.826 40 5 CFBBMN Cc1nc(Sc2c(Cl)cccc2[N+](=O)[O-])n[nH]1 ZINC000070462291 374183202 /nfs/dbraw/zinc/18/32/02/374183202.db2.gz UFALVDLGAGQGAE-UHFFFAOYSA-N 0 1 270.701 2.826 40 5 CFBBMN CCc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C(C)=O)n1 ZINC000408583019 380943133 /nfs/dbraw/zinc/94/31/33/380943133.db2.gz QXZYPRSAQYSAAI-UHFFFAOYSA-N 0 1 292.320 2.629 40 5 CFBBMN CCc1nc(Sc2ccc([N+](=O)[O-])cc2C(C)=O)n[nH]1 ZINC000408583019 380943141 /nfs/dbraw/zinc/94/31/41/380943141.db2.gz QXZYPRSAQYSAAI-UHFFFAOYSA-N 0 1 292.320 2.629 40 5 CFBBMN O=[N+]([O-])c1cccc(-c2nc(CNc3ccccc3)n[nH]2)c1 ZINC000040174577 174200551 /nfs/dbraw/zinc/20/05/51/174200551.db2.gz PNHCHZDZBOSTSH-UHFFFAOYSA-N 0 1 295.302 2.992 40 5 CFBBMN CCOC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc2c1=S ZINC000040175669 174201134 /nfs/dbraw/zinc/20/11/34/174201134.db2.gz LTMQJRRAMKEXSC-UHFFFAOYSA-N 0 1 278.289 2.608 40 5 CFBBMN O=[N+]([O-])c1cccc(-c2n[nH]c(-c3ccco3)n2)c1 ZINC000040169595 285152530 /nfs/dbraw/zinc/15/25/30/285152530.db2.gz KCNAXZMOTCNCJA-UHFFFAOYSA-N 0 1 256.221 2.640 40 5 CFBBMN O=[N+]([O-])c1cnc2cc(Br)ccc2c1O ZINC000071864310 285184909 /nfs/dbraw/zinc/18/49/09/285184909.db2.gz QJMLADCOCGDUQT-UHFFFAOYSA-N 0 1 269.054 2.611 40 5 CFBBMN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)[C@H]1[N+](=O)[O-] ZINC000004777792 170015255 /nfs/dbraw/zinc/01/52/55/170015255.db2.gz ZFAHRSYYEJMLHM-RRFJBIMHSA-N 0 1 267.284 2.928 40 5 CFBBMN O=C(Nc1ccc([N+](=O)[O-])cc1O)c1cccs1 ZINC000005770535 170138802 /nfs/dbraw/zinc/13/88/02/170138802.db2.gz NTZVPLADISTPDE-UHFFFAOYSA-N 0 1 264.262 2.614 40 5 CFBBMN O=[N+]([O-])c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1 ZINC000001717546 169749160 /nfs/dbraw/zinc/74/91/60/169749160.db2.gz RAABHVDDVYONFB-UHFFFAOYSA-N 0 1 289.131 2.907 40 5 CFBBMN Cc1cc(-c2n[nH]c(-c3ccco3)n2)ccc1[N+](=O)[O-] ZINC000040169748 280285317 /nfs/dbraw/zinc/28/53/17/280285317.db2.gz TYAOUCFPJILDDP-UHFFFAOYSA-N 0 1 270.248 2.948 40 5 CFBBMN CCc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C)n1 ZINC000070462272 374183830 /nfs/dbraw/zinc/18/38/30/374183830.db2.gz RLFUGPHWTTZXAC-UHFFFAOYSA-N 0 1 264.310 2.735 40 5 CFBBMN CCc1nc(Sc2ccc([N+](=O)[O-])cc2C)n[nH]1 ZINC000070462272 374183840 /nfs/dbraw/zinc/18/38/40/374183840.db2.gz RLFUGPHWTTZXAC-UHFFFAOYSA-N 0 1 264.310 2.735 40 5 CFBBMN O=[N+]([O-])[C@H]1[C@H](N2CCCC2)C=CC[C@@H]1c1ccccc1 ZINC000004900568 170038555 /nfs/dbraw/zinc/03/85/55/170038555.db2.gz LDPQCEJTVBPUPL-BZUAXINKSA-N 0 1 272.348 2.840 40 5 CFBBMN COc1cc(O)c2c(c1)oc1cc(O)cc(C)c1c2=O ZINC000014815320 372073823 /nfs/dbraw/zinc/07/38/23/372073823.db2.gz UIKVQKMDLQHSKA-UHFFFAOYSA-N 0 1 272.256 2.674 40 5 biogenic,in-vitro CFBBMN O=c1c2cc(Cl)ccc2[nH]c2cc(O)cc(O)c12 ZINC000006513419 285208308 /nfs/dbraw/zinc/20/83/08/285208308.db2.gz GQJBYJGKXPJLJL-UHFFFAOYSA-N 0 1 261.664 2.746 40 5 CFBBMN O=[N+]([O-])c1ccc(-c2nc3ccc(NCCO)cc3[nH]2)cc1 ZINC000045206850 175328400 /nfs/dbraw/zinc/32/84/00/175328400.db2.gz ZFAMDUOCYPBONI-UHFFFAOYSA-N 0 1 298.302 2.542 40 5 CFBBMN Cc1cc(-c2n[nH]c(-c3cccnc3)n2)ccc1[N+](=O)[O-] ZINC000040169729 174199639 /nfs/dbraw/zinc/19/96/39/174199639.db2.gz WFKSGWKBBMMTET-UHFFFAOYSA-N 0 1 281.275 2.750 40 5 CFBBMN O=[N+]([O-])[C@H]1[C@H](N2CCCC2)C=CC[C@H]1c1ccccc1 ZINC000004900567 371875843 /nfs/dbraw/zinc/87/58/43/371875843.db2.gz LDPQCEJTVBPUPL-ARFHVFGLSA-N 0 1 272.348 2.840 40 5 CFBBMN O=c1nc[nH]c2c(-c3ccc([N+](=O)[O-])cc3)csc21 ZINC000002597494 285201642 /nfs/dbraw/zinc/20/16/42/285201642.db2.gz NNPPLUCIBVQUPW-UHFFFAOYSA-N 0 1 273.273 2.560 40 5 CFBBMN O=C1Nc2cc([N+](=O)[O-])ccc2C(=O)C1CC1CC1 ZINC000685937159 570389113 /nfs/dbraw/zinc/38/91/13/570389113.db2.gz KDXKGSXXMIMEOY-UHFFFAOYSA-N 0 1 260.249 2.507 40 5 CFBBMN O=c1nc[nH]c2cc(-c3ccc([N+](=O)[O-])cc3)sc21 ZINC000000478581 371626397 /nfs/dbraw/zinc/62/63/97/371626397.db2.gz DNYKNCNWAOGKHD-UHFFFAOYSA-N 0 1 273.273 2.560 40 5 CFBBMN CC(C)(C)Cc1nc(COc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000062719675 518698384 /nfs/dbraw/zinc/69/83/84/518698384.db2.gz YSHYJIKQKZGBEN-UHFFFAOYSA-N 0 1 290.323 2.881 40 5 CFBBMN Cc1cc(-c2n[nH]c(-c3ccccn3)n2)ccc1[N+](=O)[O-] ZINC000040169727 280285298 /nfs/dbraw/zinc/28/52/98/280285298.db2.gz INHVTAQTENNNDS-UHFFFAOYSA-N 0 1 281.275 2.750 40 5 CFBBMN O=C1Nc2ccc([N+](=O)[O-])cc2C(=O)C1CC1CC1 ZINC000685937460 545574699 /nfs/dbraw/zinc/57/46/99/545574699.db2.gz VWEKENSIZQDBKU-UHFFFAOYSA-N 0 1 260.249 2.507 40 5 CFBBMN CC(C)(C)c1nnc(COc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000062719672 519102146 /nfs/dbraw/zinc/10/21/46/519102146.db2.gz CLTPNFNNHKOKMV-UHFFFAOYSA-N 0 1 276.296 2.589 40 5 CFBBMN CC(C)(C)c1nc(COc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000062719672 519102154 /nfs/dbraw/zinc/10/21/54/519102154.db2.gz CLTPNFNNHKOKMV-UHFFFAOYSA-N 0 1 276.296 2.589 40 5 CFBBMN Cc1nc(Sc2ccc([N+](=O)[O-])cc2Cl)n[nH]1 ZINC000070462310 374183967 /nfs/dbraw/zinc/18/39/67/374183967.db2.gz QXNIAEUSMAJEBO-UHFFFAOYSA-N 0 1 270.701 2.826 40 5 CFBBMN Cc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2Cl)n1 ZINC000070462310 374183974 /nfs/dbraw/zinc/18/39/74/374183974.db2.gz QXNIAEUSMAJEBO-UHFFFAOYSA-N 0 1 270.701 2.826 40 5 CFBBMN O=c1c2ccc([N+](=O)[O-])cc2[nH]c(O)c1-c1ccccc1 ZINC000136912318 540975935 /nfs/dbraw/zinc/97/59/35/540975935.db2.gz GPZFVVJELNPWBU-UHFFFAOYSA-N 0 1 282.255 2.809 40 5 CFBBMN O=C(Nc1noc2ccccc21)c1ccc([N+](=O)[O-])o1 ZINC000027692764 284446798 /nfs/dbraw/zinc/44/67/98/284446798.db2.gz ADGHSVIQSCIROP-UHFFFAOYSA-N 0 1 273.204 2.581 40 5 CFBBMN O=[N+]([O-])[C@@H]1[C@H](c2ccccc2)CC=C[C@@H]1N1CCCC1 ZINC000004900565 285075208 /nfs/dbraw/zinc/07/52/08/285075208.db2.gz LDPQCEJTVBPUPL-HRCADAONSA-N 0 1 272.348 2.840 40 5 CFBBMN O=C(c1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1 ZINC000004777791 170015663 /nfs/dbraw/zinc/01/56/63/170015663.db2.gz ZFAHRSYYEJMLHM-RBSFLKMASA-N 0 1 267.284 2.928 40 5 CFBBMN Cc1cccc([N+](=O)[O-])c1NC(=O)c1ccccc1O ZINC000005548804 170112196 /nfs/dbraw/zinc/11/21/96/170112196.db2.gz WQEXBONIKBBYEM-UHFFFAOYSA-N 0 1 272.260 2.861 40 5 CFBBMN Cc1n[nH]c(Sc2ccc(Cl)cc2[N+](=O)[O-])n1 ZINC000070462307 374183780 /nfs/dbraw/zinc/18/37/80/374183780.db2.gz CXJTTXGWDQCCTQ-UHFFFAOYSA-N 0 1 270.701 2.826 40 5 CFBBMN Cc1nc(Sc2ccc(Cl)cc2[N+](=O)[O-])n[nH]1 ZINC000070462307 374183790 /nfs/dbraw/zinc/18/37/90/374183790.db2.gz CXJTTXGWDQCCTQ-UHFFFAOYSA-N 0 1 270.701 2.826 40 5 CFBBMN O=[N+]([O-])c1ccc(CSc2nc(C(F)F)n[nH]2)cc1 ZINC000216902733 382784855 /nfs/dbraw/zinc/78/48/55/382784855.db2.gz VOIOICIEMWCJHP-UHFFFAOYSA-N 0 1 286.263 2.943 40 5 CFBBMN Cc1ccc(NC(=O)c2ccccc2O)c([N+](=O)[O-])c1 ZINC000005212444 170076581 /nfs/dbraw/zinc/07/65/81/170076581.db2.gz KDOKBPOUYXKMPH-UHFFFAOYSA-N 0 1 272.260 2.861 40 5 CFBBMN COc1cc(-c2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1O ZINC000034575185 372510967 /nfs/dbraw/zinc/51/09/67/372510967.db2.gz ZKASBMPOXOFPFC-UHFFFAOYSA-N 0 1 285.259 2.852 40 5 CFBBMN O=[N+]([O-])c1ccc(OCc2n[nH]c(-c3ccccc3)n2)cc1 ZINC000062719618 527372894 /nfs/dbraw/zinc/37/28/94/527372894.db2.gz IDKVKHCCGZJYHG-UHFFFAOYSA-N 0 1 296.286 2.959 40 5 CFBBMN O=[N+]([O-])c1cc2nc(-c3ccccc3)[nH]c2c2nonc21 ZINC000078549657 285102956 /nfs/dbraw/zinc/10/29/56/285102956.db2.gz UOTJWWIAASZSPY-UHFFFAOYSA-N 0 1 281.231 2.674 40 5 CFBBMN O=C(CCN1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000001662186 371692287 /nfs/dbraw/zinc/69/22/87/371692287.db2.gz VPCULVUQAJGQEY-UHFFFAOYSA-N 0 1 262.309 2.654 40 5 CFBBMN O=[N+]([O-])c1ccc(-c2n[nH]c(-c3ccco3)n2)cc1 ZINC000040169527 285104140 /nfs/dbraw/zinc/10/41/40/285104140.db2.gz LNPJPTOVTVESOP-UHFFFAOYSA-N 0 1 256.221 2.640 40 5 CFBBMN O=C(c1ccccc1)[C@@H]1[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1 ZINC000004777790 170015375 /nfs/dbraw/zinc/01/53/75/170015375.db2.gz ZFAHRSYYEJMLHM-QLFBSQMISA-N 0 1 267.284 2.928 40 5 CFBBMN O=C1Nc2c(cccc2[N+](=O)[O-])C(=O)C1CC1CC1 ZINC000685936967 570388767 /nfs/dbraw/zinc/38/87/67/570388767.db2.gz FKFUKBKOVJXWTM-UHFFFAOYSA-N 0 1 260.249 2.507 40 5 CFBBMN O=[N+]([O-])[C@@H]1[C@@H](c2ccccc2)CC=C[C@@H]1N1CCCC1 ZINC000004900566 371875557 /nfs/dbraw/zinc/87/55/57/371875557.db2.gz LDPQCEJTVBPUPL-OWCLPIDISA-N 0 1 272.348 2.840 40 5 CFBBMN Nc1cc(NCCN2CCCCC2)c(Cl)cc1[N+](=O)[O-] ZINC000045221351 175329957 /nfs/dbraw/zinc/32/99/57/175329957.db2.gz OZIFPIDVOVSHJY-UHFFFAOYSA-N 0 1 298.774 2.728 40 5 CFBBMN O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2)[C@H]1[N+](=O)[O-] ZINC000001667266 371694032 /nfs/dbraw/zinc/69/40/32/371694032.db2.gz ZFAHRSYYEJMLHM-SOUVJXGZSA-N 0 1 267.284 2.928 40 5 CFBBMN Nc1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1 ZINC000040169593 174199489 /nfs/dbraw/zinc/19/94/89/174199489.db2.gz XCAMRMJTPLLIQA-UHFFFAOYSA-N 0 1 281.275 2.629 40 5 CFBBMN O=[N+]([O-])c1cccc(CNCc2cccc([N+](=O)[O-])c2)c1 ZINC000039034259 174162087 /nfs/dbraw/zinc/16/20/87/174162087.db2.gz WNSLOGBIDDUHRI-UHFFFAOYSA-N 0 1 287.275 2.793 40 5 CFBBMN CCCCOC(=N)N(CCCC)CC(C)(C)[N+](=O)[O-] ZINC000001670584 371694888 /nfs/dbraw/zinc/69/48/88/371694888.db2.gz XOJUSMISSKNOHE-UHFFFAOYSA-N 0 1 273.377 2.895 40 5 CFBBMN Nc1ccc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2c1 ZINC000066311162 373923916 /nfs/dbraw/zinc/92/39/16/373923916.db2.gz HDEOYDROAKUIBC-UHFFFAOYSA-N 0 1 254.249 2.720 40 5 CFBBMN Cc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1 ZINC000005003082 170053715 /nfs/dbraw/zinc/05/37/15/170053715.db2.gz ZYEYLWRPPFJCQZ-UHFFFAOYSA-N 0 1 272.260 2.861 40 5 CFBBMN Nc1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)[nH]2)cc1 ZINC000040169591 174199893 /nfs/dbraw/zinc/19/98/93/174199893.db2.gz KEORJYQULAZYOQ-UHFFFAOYSA-N 0 1 281.275 2.629 40 5 CFBBMN O=[N+]([O-])c1ccc(-c2n[nH]c(-c3ccccc3O)n2)cc1 ZINC000000497006 371631736 /nfs/dbraw/zinc/63/17/36/371631736.db2.gz DIULKWWSVXMUJQ-UHFFFAOYSA-N 0 1 282.259 2.753 40 5 CFBBMN