smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1ccc2cc3ccc4cccc5ccc(c2o1)c3c45 ZINC000001617537 560182994 /nfs/dbraw/zinc/18/29/94/560182994.db2.gz NHGPSFSQAVBCRE-UHFFFAOYSA-N 0 0 270.287 4.690 10 5 in-vitro CJBERN OCc1cc2ccccc2c2ccc3ccccc3c12 ZINC000001996298 169765921 /nfs/dbraw/zinc/76/59/21/169765921.db2.gz IBPJJMOCMKEXHI-UHFFFAOYSA-N 0 0 258.320 4.639 10 5 CJBERN CCCCCOc1ccc([N+](=O)[O-])cc1OCCCCC ZINC000003048058 567157453 /nfs/dbraw/zinc/15/74/53/567157453.db2.gz GOCMYGYJJJDUAB-UHFFFAOYSA-N 0 0 295.379 4.733 10 5 CJBERN Cc1cccc(Nc2c3ccccc3sc2[N+](=O)[O-])c1 ZINC000005161132 170072263 /nfs/dbraw/zinc/07/22/63/170072263.db2.gz VZUHXOLMSVZQSH-UHFFFAOYSA-N 0 0 284.340 4.862 10 5 CJBERN CC(=O)Oc1ccc2ccc3cccc4ccc1c2c34 ZINC000005166897 170073036 /nfs/dbraw/zinc/07/30/36/170073036.db2.gz XMAPHCGFUPXIEN-UHFFFAOYSA-N 0 0 260.292 4.509 10 5 CJBERN CCCCCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005308797 170084957 /nfs/dbraw/zinc/08/49/57/170084957.db2.gz ADKCMQFCGBUMEC-UHFFFAOYSA-N 0 0 285.343 4.831 10 5 CJBERN CCCc1ccnc2c1ccc1c(CCC)ccnc12 ZINC000005311290 170085263 /nfs/dbraw/zinc/08/52/63/170085263.db2.gz BRPZWABXUSZSGF-UHFFFAOYSA-N 0 0 264.372 4.688 10 5 CJBERN CN(C)c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34 ZINC000005520550 170107500 /nfs/dbraw/zinc/10/75/00/170107500.db2.gz CABRGZMDAIIBRJ-UHFFFAOYSA-N 0 0 290.322 4.558 10 5 CJBERN O=Cc1c2ccccc2n2ccc3c4ccccc4[nH]c3c12 ZINC000005594249 170117885 /nfs/dbraw/zinc/11/78/85/170117885.db2.gz NSKFTNZGUJVDEK-UHFFFAOYSA-N 0 0 284.318 4.540 10 5 CJBERN O=[N+]([O-])c1ccccc1C(c1ccccc1)c1ccccc1 ZINC000005773036 170139154 /nfs/dbraw/zinc/13/91/54/170139154.db2.gz MELAKKQWPKPSIU-UHFFFAOYSA-N 0 0 289.334 4.775 10 5 CJBERN O=c1c2cc(Cl)ccc2sc2cccc(Cl)c21 ZINC000005891238 170151144 /nfs/dbraw/zinc/15/11/44/170151144.db2.gz QTBGFMSSFSMNNB-UHFFFAOYSA-N 0 0 281.163 4.722 10 5 CJBERN OCc1c2ccccc2cc2c3ccccc3ccc21 ZINC000005935215 170157986 /nfs/dbraw/zinc/15/79/86/170157986.db2.gz FWFOOWHDKQMDKI-UHFFFAOYSA-N 0 0 258.320 4.639 10 5 in-vitro CJBERN COc1ccc2cc3c4cc([N+](=O)[O-])oc4ccc3cc2c1 ZINC000006018994 170169122 /nfs/dbraw/zinc/16/91/22/170169122.db2.gz NKJWFDBNFXTQJC-UHFFFAOYSA-N 0 0 293.278 4.656 10 5 CJBERN Cc1cc(-c2ccccc2N)nc2ccc3ccccc3c12 ZINC000006061976 170173232 /nfs/dbraw/zinc/17/32/32/170173232.db2.gz ZYZQBCHSLFLTDR-UHFFFAOYSA-N 0 0 284.362 4.946 10 5 CJBERN O=c1c2ccc(F)cc2sc2ccc(C(F)(F)F)cc21 ZINC000006093998 170175861 /nfs/dbraw/zinc/17/58/61/170175861.db2.gz ZDGGCIXEWFPFAH-UHFFFAOYSA-N 0 0 298.260 4.573 10 5 CJBERN C1=Cc2c3c1cccc3cc1c2ccc2c1C=C[C@H]1O[C@@H]21 ZINC000006094508 170175721 /nfs/dbraw/zinc/17/57/21/170175721.db2.gz WSBNMAGTIVSKFH-QUCCMNQESA-N 0 0 268.315 4.944 10 5 CJBERN C1=Cc2c3c1cccc3cc1c2ccc2c1C=C[C@@H]1O[C@H]21 ZINC000006094509 170175713 /nfs/dbraw/zinc/17/57/13/170175713.db2.gz WSBNMAGTIVSKFH-AZUAARDMSA-N 0 0 268.315 4.944 10 5 CJBERN Oc1ccc2cc3c4c(ccc5cccc(c54)[C@H]4O[C@@H]34)c2c1 ZINC000006094657 560205263 /nfs/dbraw/zinc/20/52/63/560205263.db2.gz QMJJLPWCBGOGAF-UXHICEINSA-N 0 0 284.314 4.978 10 5 in-vitro CJBERN Oc1ccc2cc3c4c(ccc5cccc(c54)[C@@H]4O[C@H]34)c2c1 ZINC000006094664 560205211 /nfs/dbraw/zinc/20/52/11/560205211.db2.gz QMJJLPWCBGOGAF-VQTJNVASSA-N 0 0 284.314 4.978 10 5 in-vitro CJBERN Cc1cc(-c2cccc(N)c2)nc2ccc3ccccc3c12 ZINC000006101413 170176032 /nfs/dbraw/zinc/17/60/32/170176032.db2.gz BAOXNVIGIKOHJG-UHFFFAOYSA-N 0 0 284.362 4.946 10 5 CJBERN O=[N+]([O-])c1c2cccc(O)c2cc2c3ccccc3ccc21 ZINC000006118436 170177470 /nfs/dbraw/zinc/17/74/70/170177470.db2.gz JJSLHWGBQRWXCX-UHFFFAOYSA-N 0 0 289.290 4.760 10 5 CJBERN O=[N+]([O-])c1cc2c(ccc3cc4ccccc4cc23)o1 ZINC000006118921 170177084 /nfs/dbraw/zinc/17/70/84/170177084.db2.gz LFXHAPJTOXTZHG-UHFFFAOYSA-N 0 0 263.252 4.647 10 5 CJBERN O=[N+]([O-])c1cc2ccc3cc4ccccc4cc3c2o1 ZINC000006118931 170177304 /nfs/dbraw/zinc/17/73/04/170177304.db2.gz SKKPTIULHWFSGR-UHFFFAOYSA-N 0 0 263.252 4.647 10 5 CJBERN C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1 ZINC000008063260 170316903 /nfs/dbraw/zinc/31/69/03/170316903.db2.gz AZKZERAKBKDBEC-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN C[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1 ZINC000008063261 170316875 /nfs/dbraw/zinc/31/68/75/170316875.db2.gz AZKZERAKBKDBEC-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN CC(C)(C)c1ccc2oc(-c3cccc([N+](=O)[O-])c3)nc2c1 ZINC000008908709 170358522 /nfs/dbraw/zinc/35/85/22/170358522.db2.gz XBPALIOZPJVRKB-UHFFFAOYSA-N 0 0 296.326 4.701 10 5 CJBERN CC(C)(C)c1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000008908737 170358599 /nfs/dbraw/zinc/35/85/99/170358599.db2.gz ZXLJMTBESNFIPI-UHFFFAOYSA-N 0 0 296.326 4.701 10 5 CJBERN Clc1c2c(nc3c4ccccc4ccc13)CCC2 ZINC000011763984 170439766 /nfs/dbraw/zinc/43/97/66/170439766.db2.gz JKYFJNOFOAAETD-UHFFFAOYSA-N 0 0 253.732 4.530 10 5 CJBERN C=Cc1c(C)c(O)cc2ccc3c(C)c(O)ccc3c12 ZINC000013485156 290877809 /nfs/dbraw/zinc/87/78/09/290877809.db2.gz IZVFYHBVHNNKGE-UHFFFAOYSA-N 0 0 264.324 4.664 10 5 biogenic,in-vitro CJBERN C[N+](C)([O-])CCC=C1c2ccccc2C=Cc2ccccc21 ZINC000013547093 567866270 /nfs/dbraw/zinc/86/62/70/567866270.db2.gz CWVULMRJHWMZLY-UHFFFAOYSA-N 0 0 291.394 4.566 10 5 in-vitro CJBERN O=c1cc(-c2cccc(F)c2)oc2c1ccc1ccccc12 ZINC000013608134 170568959 /nfs/dbraw/zinc/56/89/59/170568959.db2.gz PJCRQJRMDLDKLR-UHFFFAOYSA-N 0 0 290.293 4.752 10 5 in-vivo CJBERN CC(C)c1ccc(N[C@H](C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000020023327 170971992 /nfs/dbraw/zinc/97/19/92/170971992.db2.gz WABWDKALMHBUIJ-CYBMUJFWSA-N 0 0 284.359 4.891 10 5 CJBERN Cc1ccc(N[C@H](C)c2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000020358635 171157489 /nfs/dbraw/zinc/15/74/89/171157489.db2.gz NNUUJHIFUAZFKT-LLVKDONJSA-N 0 0 290.750 4.730 10 5 CJBERN Cc1ccc(N[C@@H](C)c2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000020358636 171157472 /nfs/dbraw/zinc/15/74/72/171157472.db2.gz NNUUJHIFUAZFKT-NSHDSACASA-N 0 0 290.750 4.730 10 5 CJBERN C[C@@H](Nc1ccc(F)cc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000020358655 171157677 /nfs/dbraw/zinc/15/76/77/171157677.db2.gz UKINOHSEIUZDCP-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN C[C@H](Nc1ccc(F)cc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000020358657 171157716 /nfs/dbraw/zinc/15/77/16/171157716.db2.gz UKINOHSEIUZDCP-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN C[C@@H](Nc1cccc(Cl)c1F)c1cccc([N+](=O)[O-])c1 ZINC000020358796 171157954 /nfs/dbraw/zinc/15/79/54/171157954.db2.gz JJADFWSLFIRXML-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN C[C@H](Nc1cccc(Cl)c1F)c1cccc([N+](=O)[O-])c1 ZINC000020358797 171158217 /nfs/dbraw/zinc/15/82/17/171158217.db2.gz JJADFWSLFIRXML-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN O=[N+]([O-])c1cc(Cl)ccc1NC1CCCCCCC1 ZINC000020547553 171245151 /nfs/dbraw/zinc/24/51/51/171245151.db2.gz UZFSFBCABIZRCK-UHFFFAOYSA-N 0 0 282.771 4.773 10 5 CJBERN CCCCc1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000020552059 171247421 /nfs/dbraw/zinc/24/74/21/171247421.db2.gz VUUIYNFMYJGKIA-UHFFFAOYSA-N 0 0 284.359 4.550 10 5 CJBERN CC(C)(C)c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000021009001 171285962 /nfs/dbraw/zinc/28/59/62/171285962.db2.gz GPSQLBUDJVZJAK-UHFFFAOYSA-N 0 0 284.359 4.504 10 5 CJBERN O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)c(Cl)c1 ZINC000021019195 171290079 /nfs/dbraw/zinc/29/00/79/171290079.db2.gz AYUAACWJGQLAOU-UHFFFAOYSA-N 0 0 297.141 4.514 10 5 CJBERN O=[N+]([O-])c1cc(Cl)ccc1NCc1ccc(Cl)cc1 ZINC000021029164 171291598 /nfs/dbraw/zinc/29/15/98/171291598.db2.gz VINKMOYXKNXFNI-UHFFFAOYSA-N 0 0 297.141 4.514 10 5 CJBERN Cc1cc(Cl)ccc1N[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000021505554 171307648 /nfs/dbraw/zinc/30/76/48/171307648.db2.gz IBCJICYXEQXUDY-LLVKDONJSA-N 0 0 290.750 4.730 10 5 CJBERN Cc1cc(Cl)ccc1N[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000021505556 171307502 /nfs/dbraw/zinc/30/75/02/171307502.db2.gz IBCJICYXEQXUDY-NSHDSACASA-N 0 0 290.750 4.730 10 5 CJBERN CCCc1ccc(N[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000021518583 171314629 /nfs/dbraw/zinc/31/46/29/171314629.db2.gz UOVGAUUDCKTSIK-ZDUSSCGKSA-N 0 0 284.359 4.720 10 5 CJBERN CCCc1ccc(N[C@H](C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000021518584 171314440 /nfs/dbraw/zinc/31/44/40/171314440.db2.gz UOVGAUUDCKTSIK-CYBMUJFWSA-N 0 0 284.359 4.720 10 5 CJBERN O=[N+]([O-])c1cc(Cl)ccc1NCc1ccccc1Cl ZINC000021520699 171316027 /nfs/dbraw/zinc/31/60/27/171316027.db2.gz PRPWGSYKNBNQQA-UHFFFAOYSA-N 0 0 297.141 4.514 10 5 CJBERN CC(C)c1cccc(N[C@@H](C)c2cccc([N+](=O)[O-])c2)c1 ZINC000021814494 171331703 /nfs/dbraw/zinc/33/17/03/171331703.db2.gz IEHPWKUZQWAUOU-ZDUSSCGKSA-N 0 0 284.359 4.891 10 5 CJBERN CC(C)c1cccc(N[C@H](C)c2cccc([N+](=O)[O-])c2)c1 ZINC000021814495 171331663 /nfs/dbraw/zinc/33/16/63/171331663.db2.gz IEHPWKUZQWAUOU-CYBMUJFWSA-N 0 0 284.359 4.891 10 5 CJBERN CCCn1c2cc(O)ccc2c2ccc3cc(O)ccc3c21 ZINC000027301173 171512071 /nfs/dbraw/zinc/51/20/71/171512071.db2.gz XIFAYQYXABPKIS-UHFFFAOYSA-N 0 0 291.350 4.769 10 5 CJBERN O=[N+]([O-])c1ccccc1NCc1c(Cl)cccc1Cl ZINC000034215299 171834453 /nfs/dbraw/zinc/83/44/53/171834453.db2.gz CQWQIEMCLCWJOG-UHFFFAOYSA-N 0 0 297.141 4.514 10 5 CJBERN CCCCn1c2ccccc2c2cc([N+](=O)[O-])ccc21 ZINC000034412786 171839126 /nfs/dbraw/zinc/83/91/26/171839126.db2.gz AEPGKFYDDKSQBC-UHFFFAOYSA-N 0 0 268.316 4.503 10 5 CJBERN Cc1c(Cl)c(Cl)c([N+](=O)[O-])c(Cl)c1Cl ZINC000034581428 171845068 /nfs/dbraw/zinc/84/50/68/171845068.db2.gz QLRPRUKUFBCCOG-UHFFFAOYSA-N 0 0 274.918 4.517 10 5 CJBERN C[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1F ZINC000034979168 171911747 /nfs/dbraw/zinc/91/17/47/171911747.db2.gz DSVDQQFJLNLQKY-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN C[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F ZINC000034979178 171911788 /nfs/dbraw/zinc/91/17/88/171911788.db2.gz SPITWOAECSTXFM-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN Cc1ccc(C)c([C@@H](C)Nc2ccc(F)cc2[N+](=O)[O-])c1 ZINC000034979198 171912101 /nfs/dbraw/zinc/91/21/01/171912101.db2.gz MVROJKLXWKSSFE-GFCCVEGCSA-N 0 0 288.322 4.524 10 5 CJBERN Cc1ccc(C)c([C@H](C)Nc2ccc(F)cc2[N+](=O)[O-])c1 ZINC000034979199 171911916 /nfs/dbraw/zinc/91/19/16/171911916.db2.gz MVROJKLXWKSSFE-LBPRGKRZSA-N 0 0 288.322 4.524 10 5 CJBERN C[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(F)c1 ZINC000034979206 171912223 /nfs/dbraw/zinc/91/22/23/171912223.db2.gz GQFLSVFUJXHSOI-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(F)c1 ZINC000034979214 171912243 /nfs/dbraw/zinc/91/22/43/171912243.db2.gz FYUUMTKMIYHHQT-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN CC(C)C[C@@H](Nc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000034990178 171916821 /nfs/dbraw/zinc/91/68/21/171916821.db2.gz MSHJDUJWMWZHNB-MRXNPFEDSA-N 0 0 284.359 4.794 10 5 CJBERN C[C@@H](Nc1ccc(Cl)cc1F)c1cccc([N+](=O)[O-])c1 ZINC000035019085 171937432 /nfs/dbraw/zinc/93/74/32/171937432.db2.gz CIXCSQYKWQBTGK-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN O=[N+]([O-])c1cc(F)ccc1N[C@@H]1CC[C@H]2CCCC[C@@H]2C1 ZINC000035019759 171938267 /nfs/dbraw/zinc/93/82/67/171938267.db2.gz YYACPEBJJDGZGR-YRGRVCCFSA-N 0 0 292.354 4.505 10 5 CJBERN CC[C@H](C)c1ccc(NCc2ccccc2[N+](=O)[O-])cc1 ZINC000035040939 171945855 /nfs/dbraw/zinc/94/58/55/171945855.db2.gz RRBUHQLOYXAJKO-ZDUSSCGKSA-N 0 0 284.359 4.720 10 5 CJBERN Cc1c(NCc2ccc(C(C)C)cc2)cccc1[N+](=O)[O-] ZINC000035047110 171951234 /nfs/dbraw/zinc/95/12/34/171951234.db2.gz BWMYADQLYMMTMX-UHFFFAOYSA-N 0 0 284.359 4.639 10 5 CJBERN Cc1ccccc1[C@@H](C)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000035052262 171953137 /nfs/dbraw/zinc/95/31/37/171953137.db2.gz SYNDPMPBUNFCHU-LLVKDONJSA-N 0 0 290.750 4.730 10 5 CJBERN CC(C)c1ccc([C@@H](C)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000035052278 171953184 /nfs/dbraw/zinc/95/31/84/171953184.db2.gz NWFWTIQNYLWVBX-CYBMUJFWSA-N 0 0 284.359 4.891 10 5 CJBERN C[C@@H](Nc1ccc2sccc2c1)c1cccc([N+](=O)[O-])c1 ZINC000035053531 171954655 /nfs/dbraw/zinc/95/46/55/171954655.db2.gz GITFWVMWEZAMMO-LLVKDONJSA-N 0 0 298.367 4.983 10 5 CJBERN O=[N+]([O-])c1cccc(NCc2ccc(Cl)c(Cl)c2)c1 ZINC000035223747 172068098 /nfs/dbraw/zinc/06/80/98/172068098.db2.gz KNGVAGPRXXYQDS-UHFFFAOYSA-N 0 0 297.141 4.514 10 5 CJBERN CC(C)(C)c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1 ZINC000035223749 172068218 /nfs/dbraw/zinc/06/82/18/172068218.db2.gz BYFPMLXQRCFWAY-UHFFFAOYSA-N 0 0 284.359 4.504 10 5 CJBERN Cc1ccc(N[C@@H](C)c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000035223800 172067824 /nfs/dbraw/zinc/06/78/24/172067824.db2.gz SEZGRQLHRYWFBB-NSHDSACASA-N 0 0 290.750 4.730 10 5 CJBERN Cc1ccc(N[C@H](C)c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000035223802 172068172 /nfs/dbraw/zinc/06/81/72/172068172.db2.gz SEZGRQLHRYWFBB-LLVKDONJSA-N 0 0 290.750 4.730 10 5 CJBERN Cc1ccc(NCc2ccc(C(C)C)cc2)cc1[N+](=O)[O-] ZINC000035223803 172068290 /nfs/dbraw/zinc/06/82/90/172068290.db2.gz ZHMCIBQAJJPJCH-UHFFFAOYSA-N 0 0 284.359 4.639 10 5 CJBERN Cc1ccc([N+](=O)[O-])cc1N[C@@H](C)c1ccccc1Cl ZINC000035223843 172067843 /nfs/dbraw/zinc/06/78/43/172067843.db2.gz FOBVDYKWWYDRDF-NSHDSACASA-N 0 0 290.750 4.730 10 5 CJBERN Cc1ccc([N+](=O)[O-])cc1N[C@H](C)c1ccccc1Cl ZINC000035223845 172067932 /nfs/dbraw/zinc/06/79/32/172067932.db2.gz FOBVDYKWWYDRDF-LLVKDONJSA-N 0 0 290.750 4.730 10 5 CJBERN CC(C)(C)c1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000035223875 172067999 /nfs/dbraw/zinc/06/79/99/172067999.db2.gz WJYOEELTNYUVEI-UHFFFAOYSA-N 0 0 284.359 4.504 10 5 CJBERN Cc1cc([N+](=O)[O-])ccc1N[C@@H](C)c1ccccc1Cl ZINC000035223919 172068309 /nfs/dbraw/zinc/06/83/09/172068309.db2.gz MIIYKPHKXFMWPU-NSHDSACASA-N 0 0 290.750 4.730 10 5 CJBERN Cc1cc([N+](=O)[O-])ccc1N[C@H](C)c1ccccc1Cl ZINC000035223921 172068244 /nfs/dbraw/zinc/06/82/44/172068244.db2.gz MIIYKPHKXFMWPU-LLVKDONJSA-N 0 0 290.750 4.730 10 5 CJBERN Cc1cc([N+](=O)[O-])ccc1NCc1ccc(C(C)C)cc1 ZINC000035223923 172068136 /nfs/dbraw/zinc/06/81/36/172068136.db2.gz MXASGVCLLKHDJQ-UHFFFAOYSA-N 0 0 284.359 4.639 10 5 CJBERN C[C@H](Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1Cl ZINC000035224005 172068061 /nfs/dbraw/zinc/06/80/61/172068061.db2.gz JUKRTNSICLANSB-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN C[C@@H](Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1Cl ZINC000035224007 172068125 /nfs/dbraw/zinc/06/81/25/172068125.db2.gz JUKRTNSICLANSB-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN C[C@H](Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000035224132 172068463 /nfs/dbraw/zinc/06/84/63/172068463.db2.gz IXLURTXRQJNQJR-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN C[C@@H](Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000035224134 172068768 /nfs/dbraw/zinc/06/87/68/172068768.db2.gz IXLURTXRQJNQJR-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN Cc1c(N[C@@H](C)c2ccccc2Cl)cccc1[N+](=O)[O-] ZINC000035224149 172068682 /nfs/dbraw/zinc/06/86/82/172068682.db2.gz NYDZEYMNIXYNDF-NSHDSACASA-N 0 0 290.750 4.730 10 5 CJBERN Cc1c(N[C@H](C)c2ccccc2Cl)cccc1[N+](=O)[O-] ZINC000035224150 172068564 /nfs/dbraw/zinc/06/85/64/172068564.db2.gz NYDZEYMNIXYNDF-LLVKDONJSA-N 0 0 290.750 4.730 10 5 CJBERN CC[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1cccs1 ZINC000036970923 172839004 /nfs/dbraw/zinc/83/90/04/172839004.db2.gz DWNVIQBLCROFPH-LLVKDONJSA-N 0 0 296.779 4.873 10 5 CJBERN CCCCC[C@H](C)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000036971351 172838739 /nfs/dbraw/zinc/83/87/39/172838739.db2.gz VBJDRKJZNILXFE-JTQLQIEISA-N 0 0 270.760 4.629 10 5 CJBERN C[C@H](Nc1ccccc1[N+](=O)[O-])c1ccc(F)c(Cl)c1 ZINC000037058843 333468743 /nfs/dbraw/zinc/46/87/43/333468743.db2.gz XKYUPMAANBTUMC-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN C[C@@H](Nc1ccccc1[N+](=O)[O-])c1ccc(F)c(Cl)c1 ZINC000037058844 333468735 /nfs/dbraw/zinc/46/87/35/333468735.db2.gz XKYUPMAANBTUMC-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(Cl)c1 ZINC000037061459 333468807 /nfs/dbraw/zinc/46/88/07/333468807.db2.gz YSYDXZUBXBTOTB-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN C[C@H](Nc1ccccc1[N+](=O)[O-])c1ccc(F)cc1Cl ZINC000037298530 326844036 /nfs/dbraw/zinc/84/40/36/326844036.db2.gz UFDCZKQBNZOBII-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN C[C@@H](Nc1ccccc1[N+](=O)[O-])c1ccc(F)cc1Cl ZINC000037298532 326844083 /nfs/dbraw/zinc/84/40/83/326844083.db2.gz UFDCZKQBNZOBII-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN C[C@H](Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1 ZINC000037298997 173103430 /nfs/dbraw/zinc/10/34/30/173103430.db2.gz HFBMJKUULTVABK-JTQLQIEISA-N 0 0 282.771 4.629 10 5 CJBERN C[C@@H](Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1 ZINC000037298999 173103353 /nfs/dbraw/zinc/10/33/53/173103353.db2.gz HFBMJKUULTVABK-SNVBAGLBSA-N 0 0 282.771 4.629 10 5 CJBERN C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1Cl ZINC000037299659 333531437 /nfs/dbraw/zinc/53/14/37/333531437.db2.gz QPDFYBRUBVQZMG-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1Cl ZINC000037299661 333531359 /nfs/dbraw/zinc/53/13/59/333531359.db2.gz QPDFYBRUBVQZMG-SECBINFHSA-N 0 0 294.713 4.560 10 5 CJBERN CC(C)c1ccc(Nc2nc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000037331655 173132784 /nfs/dbraw/zinc/13/27/84/173132784.db2.gz UPRXSMBGLKOMFV-UHFFFAOYSA-N 0 0 291.738 4.510 10 5 CJBERN O=[N+]([O-])c1cc(CSCc2ccccc2)ccc1Cl ZINC000037404361 173180321 /nfs/dbraw/zinc/18/03/21/173180321.db2.gz YLOBJUAVDIYBQX-UHFFFAOYSA-N 0 0 293.775 4.682 10 5 CJBERN Cc1ccc(SCc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000037404365 173180338 /nfs/dbraw/zinc/18/03/38/173180338.db2.gz PXWZZLKOBDWSOS-UHFFFAOYSA-N 0 0 293.775 4.849 10 5 CJBERN O=[N+]([O-])c1ccc(NCc2cc(Cl)cc(Cl)c2)cc1 ZINC000037424323 173199142 /nfs/dbraw/zinc/19/91/42/173199142.db2.gz AAHBQVAHKLMKFN-UHFFFAOYSA-N 0 0 297.141 4.514 10 5 CJBERN C[C@H](Nc1ccc([N+](=O)[O-])cc1F)c1cccc(Cl)c1 ZINC000037987969 326867977 /nfs/dbraw/zinc/86/79/77/326867977.db2.gz XMPRKRPZWVHOIY-VIFPVBQESA-N 0 0 294.713 4.560 10 5 CJBERN Cc1cc(N[C@@H](C)c2cccc(Cl)c2)ccc1[N+](=O)[O-] ZINC000037998403 326868283 /nfs/dbraw/zinc/86/82/83/326868283.db2.gz WXFSIYJVIAAOOL-NSHDSACASA-N 0 0 290.750 4.730 10 5 CJBERN CC(C)c1ccc(Oc2nc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000038082238 174091359 /nfs/dbraw/zinc/09/13/59/174091359.db2.gz ZXACKAXMNZEJGY-UHFFFAOYSA-N 0 0 292.722 4.559 10 5 CJBERN O=[N+]([O-])c1ccc(Nc2ccnc3c(Cl)cccc23)cc1 ZINC000039963765 174179846 /nfs/dbraw/zinc/17/98/46/174179846.db2.gz OVDJFDNXVSKJGM-UHFFFAOYSA-N 0 0 299.717 4.540 10 5 CJBERN c1ccc2c(c1)c1nc3ccccc3nc1n2C1CCCC1 ZINC000040165898 174197708 /nfs/dbraw/zinc/19/77/08/174197708.db2.gz VBBFEIHMNLBRLS-UHFFFAOYSA-N 0 0 287.366 4.853 10 5 CJBERN CCCCC(=O)Nc1ccnc2c3ccccc3ccc12 ZINC000040384257 174251625 /nfs/dbraw/zinc/25/16/25/174251625.db2.gz BWNPGAFBHWITBA-UHFFFAOYSA-N 0 0 278.355 4.517 10 5 CJBERN O=C(Nc1ccnc2c3ccccc3ccc12)c1ccccc1 ZINC000040384294 174251529 /nfs/dbraw/zinc/25/15/29/174251529.db2.gz MPRRQBKBYVCERQ-UHFFFAOYSA-N 0 0 298.345 4.640 10 5 CJBERN CCC(CC)C(=O)Nc1ccnc2c3ccccc3ccc12 ZINC000040384300 174251521 /nfs/dbraw/zinc/25/15/21/174251521.db2.gz BAZXSAVGBMXZTM-UHFFFAOYSA-N 0 0 292.382 4.763 10 5 CJBERN CCCCCC(=O)Nc1ccnc2c3ccccc3ccc12 ZINC000040384345 174251463 /nfs/dbraw/zinc/25/14/63/174251463.db2.gz MPQFQHZTIJMTEM-UHFFFAOYSA-N 0 0 292.382 4.907 10 5 CJBERN CCCCC(=O)Nc1cc(C)nc2c3ccccc3ccc12 ZINC000040384403 174251400 /nfs/dbraw/zinc/25/14/00/174251400.db2.gz KCANWDIURBGUDS-UHFFFAOYSA-N 0 0 292.382 4.825 10 5 CJBERN Cc1cc(NC(=O)CC(C)C)c2ccc3ccccc3c2n1 ZINC000040384419 174251591 /nfs/dbraw/zinc/25/15/91/174251591.db2.gz CVYCGBSKOKHCRQ-UHFFFAOYSA-N 0 0 292.382 4.681 10 5 CJBERN CCc1ccc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000041058417 174466117 /nfs/dbraw/zinc/46/61/17/174466117.db2.gz LNGCCTMLRWHGOR-UHFFFAOYSA-N 0 0 276.723 4.554 10 5 CJBERN O=[N+]([O-])c1ccc(CNc2c(Cl)cccc2Cl)cc1 ZINC000041571454 174569426 /nfs/dbraw/zinc/56/94/26/174569426.db2.gz OZYOXJOUXAMMHU-UHFFFAOYSA-N 0 0 297.141 4.514 10 5 CJBERN Cc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cc2F)c(C)c1 ZINC000042253116 328763178 /nfs/dbraw/zinc/76/31/78/328763178.db2.gz FQBFIHYDVALOEP-LBPRGKRZSA-N 0 0 288.322 4.524 10 5 CJBERN O=c1cc(-c2ccccc2F)oc2ccc3ccccc3c12 ZINC000045357618 175362177 /nfs/dbraw/zinc/36/21/77/175362177.db2.gz ZWMCNYORTGSOLV-UHFFFAOYSA-N 0 0 290.293 4.752 10 5 CJBERN Cc1cc(N[C@@H](C)c2ccc(Cl)cc2)ccc1[N+](=O)[O-] ZINC000048331306 328052207 /nfs/dbraw/zinc/05/22/07/328052207.db2.gz JKWJYAFTKUZZJQ-NSHDSACASA-N 0 0 290.750 4.730 10 5 CJBERN Cc1cc(N[C@H](C)c2ccc(Cl)cc2)ccc1[N+](=O)[O-] ZINC000048331307 328052390 /nfs/dbraw/zinc/05/23/90/328052390.db2.gz JKWJYAFTKUZZJQ-LLVKDONJSA-N 0 0 290.750 4.730 10 5 CJBERN Cc1cc(N[C@@H](C)c2ccc(Cl)s2)ccc1[N+](=O)[O-] ZINC000048335287 328053416 /nfs/dbraw/zinc/05/34/16/328053416.db2.gz HRBDAZGMOGTYBY-VIFPVBQESA-N 0 0 296.779 4.791 10 5 CJBERN Cc1cc(N[C@H](C)c2ccc(Cl)s2)ccc1[N+](=O)[O-] ZINC000048335289 328053404 /nfs/dbraw/zinc/05/34/04/328053404.db2.gz HRBDAZGMOGTYBY-SECBINFHSA-N 0 0 296.779 4.791 10 5 CJBERN CCC[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccs1 ZINC000049546070 520795509 /nfs/dbraw/zinc/79/55/09/520795509.db2.gz HILNCBSJBDEIEP-CYBMUJFWSA-N 0 0 276.361 4.610 10 5 CJBERN O=[N+]([O-])c1c(F)cccc1Sc1ccccc1Cl ZINC000054269824 527321928 /nfs/dbraw/zinc/32/19/28/527321928.db2.gz FOLQFUUOAPSIDI-UHFFFAOYSA-N 0 0 283.711 4.539 10 5 CJBERN CC(C)c1cc2c(Cl)ccc([N+](=O)[O-])c2nc1Cl ZINC000063116690 519833739 /nfs/dbraw/zinc/83/37/39/519833739.db2.gz XGJQRZMGSXRKHN-UHFFFAOYSA-N 0 0 285.130 4.573 10 5 CJBERN CC(C)(C)Oc1cc2[nH]c(C(C)(C)C)cc2cc1[N+](=O)[O-] ZINC000071625033 176235690 /nfs/dbraw/zinc/23/56/90/176235690.db2.gz SVERKZLQFAYTSY-UHFFFAOYSA-N 0 0 290.363 4.551 10 5 CJBERN N[C@@H](c1cc2ccccc2c2ccccc21)C(F)(F)F ZINC000072195723 176338087 /nfs/dbraw/zinc/33/80/87/176338087.db2.gz UDJBRQLFCMCWQM-HNNXBMFYSA-N 0 0 275.273 4.555 10 5 CJBERN Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(C(C)C)cc3)oc21 ZINC000073639261 567893641 /nfs/dbraw/zinc/89/36/41/567893641.db2.gz CVZIHQZSAJRIHL-UHFFFAOYSA-N 0 0 296.326 4.835 10 5 CJBERN O=[N+]([O-])c1ccc2nc(-c3ccc4ccccc4c3)oc2c1 ZINC000073640036 176480936 /nfs/dbraw/zinc/48/09/36/176480936.db2.gz SADHZLZMYVPZHL-UHFFFAOYSA-N 0 0 290.278 4.556 10 5 CJBERN CCc1ccc(-c2nc3cc([N+](=O)[O-])cc(CC)c3o2)cc1 ZINC000073641660 176481403 /nfs/dbraw/zinc/48/14/03/176481403.db2.gz RXJYQWMTDMTZPI-UHFFFAOYSA-N 0 0 296.326 4.528 10 5 CJBERN O=[N+]([O-])c1ccc2oc(-c3ccc4ccccc4c3)nc2c1 ZINC000073642144 567893352 /nfs/dbraw/zinc/89/33/52/567893352.db2.gz IHAJMOJXJQOKFS-UHFFFAOYSA-N 0 0 290.278 4.556 10 5 CJBERN O=[N+]([O-])c1ccc2oc(-c3cccc4ccccc43)nc2c1 ZINC000073642153 176481760 /nfs/dbraw/zinc/48/17/60/176481760.db2.gz AYDIPHYIMJZKHK-UHFFFAOYSA-N 0 0 290.278 4.556 10 5 CJBERN CC(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1 ZINC000073642158 567893652 /nfs/dbraw/zinc/89/36/52/567893652.db2.gz SAAFFWBFRUODEX-UHFFFAOYSA-N 0 0 282.299 4.526 10 5 CJBERN O=C1CC[C@H]2CCc3c4ccccc4cc4ccc1c2c43 ZINC000077319285 177251957 /nfs/dbraw/zinc/25/19/57/177251957.db2.gz CXZLQXBUKJCILW-GFCCVEGCSA-N 0 0 272.347 4.999 10 5 in-vitro CJBERN O=C1CC[C@@H]2CCc3c4ccccc4cc4ccc1c2c43 ZINC000077319287 177251549 /nfs/dbraw/zinc/25/15/49/177251549.db2.gz CXZLQXBUKJCILW-LBPRGKRZSA-N 0 0 272.347 4.999 10 5 in-vitro CJBERN O=C1Cc2c3c1cccc3cc1c2ccc2ccccc21 ZINC000103533227 566955471 /nfs/dbraw/zinc/95/54/71/566955471.db2.gz KQRPDXLLVWUMHW-UHFFFAOYSA-N 0 0 268.315 4.885 10 5 in-vitro CJBERN O[C@H]1Cc2c3c1cccc3cc1c2ccc2ccccc21 ZINC000103557132 566955269 /nfs/dbraw/zinc/95/52/69/566955269.db2.gz XYGRXAXLYHRIPQ-IBGZPJMESA-N 0 0 270.331 4.736 10 5 in-vitro CJBERN O[C@@H]1Cc2c3c1cccc3cc1c2ccc2ccccc21 ZINC000103557139 185850373 /nfs/dbraw/zinc/85/03/73/185850373.db2.gz XYGRXAXLYHRIPQ-LJQANCHMSA-N 0 0 270.331 4.736 10 5 in-vitro CJBERN CCCC(CCC)Nc1cc(C)c(C)cc1[N+](=O)[O-] ZINC000103968282 185870363 /nfs/dbraw/zinc/87/03/63/185870363.db2.gz JBUJAKWBPRYRNT-UHFFFAOYSA-N 0 0 264.369 4.592 10 5 CJBERN O=[N+]([O-])c1ccc(NCCC2CCCCC2)c(Cl)c1 ZINC000104168655 185916542 /nfs/dbraw/zinc/91/65/42/185916542.db2.gz LAGGHLWHXOMODA-UHFFFAOYSA-N 0 0 282.771 4.631 10 5 CJBERN O=[N+]([O-])c1ccc(Cl)c(CSCC2CCCC2)c1 ZINC000104173554 185917362 /nfs/dbraw/zinc/91/73/62/185917362.db2.gz BOEFAPZTKDUKAK-UHFFFAOYSA-N 0 0 285.796 4.672 10 5 CJBERN CC[C@@H]1CCCC[C@H]1Nc1c(Cl)cccc1[N+](=O)[O-] ZINC000104177511 185916745 /nfs/dbraw/zinc/91/67/45/185916745.db2.gz MHRHGXHMMIEAOM-ZYHUDNBSSA-N 0 0 282.771 4.629 10 5 CJBERN CC[C@@H]1CCCC[C@H]1Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000104177522 185916704 /nfs/dbraw/zinc/91/67/04/185916704.db2.gz DERQBZQLBBEKEC-ZYHUDNBSSA-N 0 0 282.771 4.629 10 5 CJBERN C[C@H](Nc1c(Cl)cccc1[N+](=O)[O-])C1CCCCC1 ZINC000104181948 185918346 /nfs/dbraw/zinc/91/83/46/185918346.db2.gz CEXZSUCEIPYTEL-JTQLQIEISA-N 0 0 282.771 4.629 10 5 CJBERN CCC[C@H](CC)Nc1ccc([N+](=O)[O-])cc1C(F)F ZINC000104224602 185936245 /nfs/dbraw/zinc/93/62/45/185936245.db2.gz VGQJHSZKAJMDJG-VIFPVBQESA-N 0 0 272.295 4.523 10 5 CJBERN Cc1c(-c2cccc(C(C)C)c2)cccc1[N+](=O)[O-] ZINC000222750265 566837663 /nfs/dbraw/zinc/83/76/63/566837663.db2.gz KOZORCPLOVLDEY-UHFFFAOYSA-N 0 0 255.317 4.694 10 5 CJBERN Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1 ZINC000226249689 567039170 /nfs/dbraw/zinc/03/91/70/567039170.db2.gz GEPVEOPANPWUNG-BQYQJAHWSA-N 0 0 294.310 4.523 10 5 CJBERN CCc1cc([N+](=O)[O-])cc(Cl)c1N1[C@@H](C)CCC[C@@H]1C ZINC000226315649 136386863 /nfs/dbraw/zinc/38/68/63/136386863.db2.gz ASEJLIARIPBGRZ-QWRGUYRKSA-N 0 0 296.798 4.578 10 5 CJBERN CCc1cc([N+](=O)[O-])cc(Cl)c1N1[C@H](C)CCC[C@@H]1C ZINC000226315657 136387025 /nfs/dbraw/zinc/38/70/25/136387025.db2.gz ASEJLIARIPBGRZ-PHIMTYICSA-N 0 0 296.798 4.578 10 5 CJBERN CCc1cc([N+](=O)[O-])cc(Cl)c1N1[C@H](C)CCC[C@H]1C ZINC000226315662 136386895 /nfs/dbraw/zinc/38/68/95/136386895.db2.gz ASEJLIARIPBGRZ-GHMZBOCLSA-N 0 0 296.798 4.578 10 5 CJBERN C[C@@H](Cc1ccccc1)[N+]1([O-])CCC2(CCCCC2)CC1 ZINC000584631185 717184753 /nfs/dbraw/zinc/18/47/53/717184753.db2.gz YPJYLSJAXQQYQC-KRWDZBQOSA-N 0 0 287.447 4.677 10 5 CJBERN C[C@H](Cc1ccccc1)[N+]1([O-])CCC2(CCCCC2)CC1 ZINC000584631199 717185006 /nfs/dbraw/zinc/18/50/06/717185006.db2.gz YPJYLSJAXQQYQC-QGZVFWFLSA-N 0 0 287.447 4.677 10 5 CJBERN O=[N+]([O-])c1cccc(-c2cccc(CC3CCC3)c2)c1 ZINC000584880675 567883306 /nfs/dbraw/zinc/88/33/06/567883306.db2.gz LMAHCCHIJWWBPN-UHFFFAOYSA-N 0 0 267.328 4.604 10 5 CJBERN O=[N+]([O-])c1ccc(-c2ccc3sccc3c2)cc1F ZINC000725263468 567922921 /nfs/dbraw/zinc/92/29/21/567922921.db2.gz HVPIQVYBSJXLOJ-UHFFFAOYSA-N 0 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