smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1 ZINC000004987971 529820197 /nfs/dbraw/zinc/82/01/97/529820197.db2.gz QORYOCYECXKNSZ-YRNVUSSQSA-N 1 0 282.343 3.740 50 5 CHBARO Cc1ccc([N+](=O)[O-])c2c1[C@H]([NH+]1CCCCC1)C(C)(C)O2 ZINC000004105242 566859211 /nfs/dbraw/zinc/85/92/11/566859211.db2.gz FQRSRRCCNFUWDY-HNNXBMFYSA-N 1 0 290.363 3.601 50 5 CHBARO C[N+](C)(C)CCC(=O)c1ccc(Oc2ccccc2)cc1 ZINC000000401611 566909877 /nfs/dbraw/zinc/90/98/77/566909877.db2.gz FJPMPQYGCNBUBR-UHFFFAOYSA-N 1 0 284.379 3.758 50 5 CHBARO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCCC[N+](C)(C)C ZINC000020059037 567126433 /nfs/dbraw/zinc/12/64/33/567126433.db2.gz UUWXTPJKHKSGBJ-OAGGEKHMSA-N 1 0 256.454 3.560 50 5 CHBARO Cc1ccc2nc(-c3ccccc3)c(C[N+](C)(C)C)n2c1 ZINC000013137954 567865114 /nfs/dbraw/zinc/86/51/14/567865114.db2.gz HXBOHOAQSUAQDU-UHFFFAOYSA-N 1 0 280.395 3.516 50 5 CHBARO CCCC[N+]12CCC(CC1)[C@H](C(=O)c1cccs1)C2 ZINC000001741932 570325997 /nfs/dbraw/zinc/32/59/97/570325997.db2.gz VBKDCCYHJRMCOJ-XOYHFGRZSA-N 1 0 278.441 3.588 50 5 CHBARO C[C@@H]1C[C@@H](C)C[NH+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004988449 170049302 /nfs/dbraw/zinc/04/93/02/170049302.db2.gz MLIFNSQYMKISJW-VTGPQGOBSA-N 1 0 274.364 3.586 50 5 CHBARO c1ccc2c(c1)nc(C[NH+]1CCCC1)c1ccccc21 ZINC000009883615 170388978 /nfs/dbraw/zinc/38/89/78/170388978.db2.gz JICOMUMICKFCGM-UHFFFAOYSA-N 1 0 262.356 3.984 50 5 CHBARO CCCC[NH2+]CCCCCOc1ccccc1[N+](=O)[O-] ZINC000002899479 567153688 /nfs/dbraw/zinc/15/36/88/567153688.db2.gz XQWGVZUWXPYMJR-UHFFFAOYSA-N 1 0 280.368 3.534 50 5 CHBARO CC[C@H]1CCCC[N@@H+]1C/C=C/c1ccccc1[N+](=O)[O-] ZINC000000215857 567925125 /nfs/dbraw/zinc/92/51/25/567925125.db2.gz POPOFVNWGIWNGF-HEWZJLJBSA-N 1 0 274.364 3.873 50 5 CHBARO CCCCCC[N+]1(C)CCC(O)(c2ccccc2)CC1 ZINC000003156210 567938677 /nfs/dbraw/zinc/93/86/77/567938677.db2.gz GIKDSJPZBAJWQQ-UHFFFAOYSA-N 1 0 276.444 3.695 50 5 CHBARO O[C@H]1CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000004988533 170049676 /nfs/dbraw/zinc/04/96/76/170049676.db2.gz KEEPUOQJKDMRFV-KRWDZBQOSA-N 1 0 291.394 3.950 50 5 aggregator CHBARO Cc1c([C@@H](C)[NH2+]Cc2ccsc2)cccc1[N+](=O)[O-] ZINC000089540478 566982117 /nfs/dbraw/zinc/98/21/17/566982117.db2.gz FUQCNCDHLURYOX-LLVKDONJSA-N 1 0 276.361 3.816 50 5 CHBARO C[n+]1c(/C=C\c2cccc([N+](=O)[O-])c2)ccc2ccccc21 ZINC000017145612 567032316 /nfs/dbraw/zinc/03/23/16/567032316.db2.gz DBCCLIWPDKHQJK-LUAWRHEFSA-N 1 0 291.330 3.743 50 5 CHBARO C[C@H]([NH2+]C/C=C\c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000097288913 567142996 /nfs/dbraw/zinc/14/29/96/567142996.db2.gz WLZIPPOQQSTNSL-JOHMGYAOSA-N 1 0 282.343 3.959 50 5 CHBARO CCCC[NH2+]CCCCCOc1ccc([N+](=O)[O-])cc1 ZINC000002901216 567153301 /nfs/dbraw/zinc/15/33/01/567153301.db2.gz HPZZKCLGTZVLQC-UHFFFAOYSA-N 1 0 280.368 3.534 50 5 CHBARO Cn1c2ccccc2c2c1CC[N@@+](C)(Cc1ccccc1)C2 ZINC000245343348 567200818 /nfs/dbraw/zinc/20/08/18/567200818.db2.gz MJBGVAKYFBUYIB-QFIPXVFZSA-N 1 0 291.418 3.881 50 5 CHBARO O=[N+]([O-])c1ccc(Cl)cc1C[NH+]1CCCCCC1 ZINC000002811215 1120966068 /nfs/dbraw/zinc/96/60/68/1120966068.db2.gz KHQZSUXWJWCJLL-UHFFFAOYSA-N 1 0 268.744 3.624 50 5 CHBARO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)c1 ZINC000004987917 170049280 /nfs/dbraw/zinc/04/92/80/170049280.db2.gz RTZGVAHKUUQAEU-HOCLYGCPSA-N 1 0 274.364 3.749 50 5 CHBARO O=[N+]([O-])c1ccc(/C(=C/c2ccccc2)[n+]2ccccc2)o1 ZINC000006343903 170194482 /nfs/dbraw/zinc/19/44/82/170194482.db2.gz UIPMLNWIIOFWBC-SQFISAMPSA-N 1 0 293.302 3.522 50 5 CHBARO O=[N+]([O-])c1cccc(C[NH2+]CCc2ccc(Cl)cc2)c1 ZINC000019721120 170843284 /nfs/dbraw/zinc/84/32/84/170843284.db2.gz LEGVWEYPZMWVER-UHFFFAOYSA-N 1 0 290.750 3.581 50 5 CHBARO Cc1ccc([C@H](OCC[N+](C)(C)C)c2ccccc2)cc1 ZINC000000284536 567874981 /nfs/dbraw/zinc/87/49/81/567874981.db2.gz FERVXSHGEVPGHF-LJQANCHMSA-N 1 0 284.423 3.807 50 5 in-vitro CHBARO CCc1cnccc1[C@@H](C)[NH2+]Cc1cccc([N+](=O)[O-])c1C ZINC000253418334 570385418 /nfs/dbraw/zinc/38/54/18/570385418.db2.gz OEBZTGVWMGLGAQ-CYBMUJFWSA-N 1 0 299.374 3.711 50 5 CHBARO CCCC[C@H](O)C[N+]1(C)CCC(c2ccccc2)CC1 ZINC000004105176 169932256 /nfs/dbraw/zinc/93/22/56/169932256.db2.gz MHWYGCIFNHGSIT-XBMUEBEBSA-N 1 0 276.444 3.562 50 5 CHBARO O=[N+]([O-])c1ccc(C[NH2+][C@H]2CCCc3ccccc32)cc1 ZINC000004891755 170036899 /nfs/dbraw/zinc/03/68/99/170036899.db2.gz SXADGYYMOIHTNA-KRWDZBQOSA-N 1 0 282.343 3.762 50 5 CHBARO CC[NH+](CC)CCNc1ccc([N+](=O)[O-])c2ccccc12 ZINC000071771252 176262555 /nfs/dbraw/zinc/26/25/55/176262555.db2.gz SGJVYSGWJQCJLY-UHFFFAOYSA-N 1 0 287.363 3.502 50 5 CHBARO CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 ZINC000004366043 567857121 /nfs/dbraw/zinc/85/71/21/567857121.db2.gz VBFJMDUNUIVOMH-UHFFFAOYSA-N 1 0 270.381 3.838 50 5 in-vitro CHBARO O=[N+]([O-])c1ccccc1C[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000000293231 567926041 /nfs/dbraw/zinc/92/60/41/567926041.db2.gz OPAIDXBKFDKJEL-UHFFFAOYSA-N 1 0 286.375 3.509 50 5 CHBARO O=[N+]([O-])c1ccc(Cl)c(C[n+]2cccc3ccccc32)c1 ZINC000000270512 567926249 /nfs/dbraw/zinc/92/62/49/567926249.db2.gz RCTSZURQTHFOGQ-UHFFFAOYSA-N 1 0 299.737 3.737 50 5 CHBARO CC[N@H+](Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000055292144 570393957 /nfs/dbraw/zinc/39/39/57/570393957.db2.gz LKWNUXWELUKOGM-UHFFFAOYSA-N 1 0 270.332 3.617 50 5 CHBARO Cc1cc(C)[n+]2c3ccc4ccccc4c3sc2n1 ZINC000000495542 169656350 /nfs/dbraw/zinc/65/63/50/169656350.db2.gz CKFWZDUKQPZGHP-UHFFFAOYSA-N 1 0 265.361 3.805 50 5 CHBARO C[C@H](C[C@@H]1OC[C@@H](C[N+]2(C)CCCCC2)O1)CC(C)(C)C ZINC000013509565 170557384 /nfs/dbraw/zinc/55/73/84/170557384.db2.gz NBLWOKORNFBCIG-BRWVUGGUSA-N 1 0 298.491 3.821 50 5 CHBARO C[C@H]1CCCC[N@@H+]1CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000032935518 567875955 /nfs/dbraw/zinc/87/59/55/567875955.db2.gz ZGMOKCNCVYSHGI-NSHDSACASA-N 1 0 297.786 3.535 50 5 CHBARO CC[C@]1(c2ccccc2)[NH2+]C[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000023550060 567924109 /nfs/dbraw/zinc/92/41/09/567924109.db2.gz CPJYYDBCWATBAP-IRXDYDNUSA-N 1 0 298.342 3.519 50 5 CHBARO O=[N+]([O-])c1ccc(Cl)c(C[NH+]2CCCCCC2)c1 ZINC000000239420 567925420 /nfs/dbraw/zinc/92/54/20/567925420.db2.gz DJYHGUIYAHULGG-UHFFFAOYSA-N 1 0 268.744 3.624 50 5 CHBARO CC[N@H+](Cc1ccccc1)Cc1cccc([N+](=O)[O-])c1 ZINC000004988693 170049385 /nfs/dbraw/zinc/04/93/85/170049385.db2.gz KWZBAJPFRDZPMM-UHFFFAOYSA-N 1 0 270.332 3.617 50 5 CHBARO CC(C)[C@@H](C)[N@H+](Cc1cccc([N+](=O)[O-])c1)C1CC1 ZINC000084409898 566883491 /nfs/dbraw/zinc/88/34/91/566883491.db2.gz UYLVHNMFMAJUSD-GFCCVEGCSA-N 1 0 262.353 3.604 50 5 CHBARO CC[NH+](CC)CCCCCCOc1ccc([N+](=O)[O-])cc1 ZINC000023115451 1119262168 /nfs/dbraw/zinc/26/21/68/1119262168.db2.gz WIBODSQJVIRROA-UHFFFAOYSA-N 1 0 294.395 3.876 50 5 CHBARO CCC(CC)c1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000007762819 170300910 /nfs/dbraw/zinc/30/09/10/170300910.db2.gz XCMWPFGEKYXTKL-UHFFFAOYSA-N 1 0 285.367 3.834 50 5 CHBARO [NH3+]Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(F)c1 ZINC000038081117 174090351 /nfs/dbraw/zinc/09/03/51/174090351.db2.gz OJNYKAONZRQEAI-UHFFFAOYSA-N 1 0 296.685 3.638 50 5 CHBARO CC(C)C[NH+](CCOc1ccccc1[N+](=O)[O-])CC(C)C ZINC000059384660 567192483 /nfs/dbraw/zinc/19/24/83/567192483.db2.gz DFMUJWFVGDUAOW-UHFFFAOYSA-N 1 0 294.395 3.588 50 5 CHBARO O=[N+]([O-])c1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004612829 567893984 /nfs/dbraw/zinc/89/39/84/567893984.db2.gz XGZKNPFIGODKCG-UHFFFAOYSA-N 1 0 286.375 3.653 50 5 CHBARO C[C@H]1CC2(CCCCC2)[NH2+]Cc2cc([N+](=O)[O-])ccc21 ZINC000000088203 567907447 /nfs/dbraw/zinc/90/74/47/567907447.db2.gz NTQRKDJFPIIDQC-LBPRGKRZSA-N 1 0 274.364 3.895 50 5 CHBARO CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C ZINC000100036830 570257083 /nfs/dbraw/zinc/25/70/83/570257083.db2.gz XGGHHHBGPSNXFE-ZSHCYNCHSA-N 1 0 282.448 3.516 50 5 world CHBARO Cc1c([C@H](C)[NH2+]Cc2ccsc2)cccc1[N+](=O)[O-] ZINC000089540480 566982501 /nfs/dbraw/zinc/98/25/01/566982501.db2.gz FUQCNCDHLURYOX-NSHDSACASA-N 1 0 276.361 3.816 50 5 CHBARO CCC[N@@H+](Cc1cc([N+](=O)[O-])ccc1Cl)CC1CC1 ZINC000000042909 567905563 /nfs/dbraw/zinc/90/55/63/567905563.db2.gz PSFNOBWNCKYXJA-UHFFFAOYSA-N 1 0 282.771 3.870 50 5 CHBARO CC[N+](C)(CC)Cc1cc2ccccc2c2c1COC2 ZINC000000206965 567924948 /nfs/dbraw/zinc/92/49/48/567924948.db2.gz VVMCUHYQAQWILB-UHFFFAOYSA-N 1 0 270.396 3.856 50 5 CHBARO O=[N+]([O-])c1ccc(C[NH2+]CCc2cccc(Cl)c2)cc1 ZINC000019720709 570326435 /nfs/dbraw/zinc/32/64/35/570326435.db2.gz KEWBPZRHOBHMMN-UHFFFAOYSA-N 1 0 290.750 3.581 50 5 CHBARO CC[C@@H](c1ccncc1)N(C)/C=C\c1ccc([N+](=O)[O-])o1 ZINC000885789657 1125623961 /nfs/dbraw/zinc/62/39/61/1125623961.db2.gz XNHNZMCOAQPZQD-MSKHEQNASA-N 1 0 287.319 3.637 50 5 CHBARO CC(C)[C@@H]([NH2+]Cc1ccc(N)c([N+](=O)[O-])c1)c1ccccc1 ZINC000095462184 184993208 /nfs/dbraw/zinc/99/32/08/184993208.db2.gz DBTSEBOTHGQWOQ-QGZVFWFLSA-N 1 0 299.374 3.664 50 5 CHBARO O[C@@H]1CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000004988537 170049477 /nfs/dbraw/zinc/04/94/77/170049477.db2.gz KEEPUOQJKDMRFV-QGZVFWFLSA-N 1 0 291.394 3.950 50 5 aggregator CHBARO C[N@H+](C/C=C/c1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000023282224 266022726 /nfs/dbraw/zinc/02/27/26/266022726.db2.gz KUEHVBCJJRNQMI-VQHVLOKHSA-N 1 0 274.364 3.873 50 5 CHBARO O=[N+]([O-])c1ccccc1C[NH2+]Cc1cccc(Cl)c1 ZINC000019797573 567122667 /nfs/dbraw/zinc/12/26/67/567122667.db2.gz CHYVJKDHUYKPTN-UHFFFAOYSA-N 1 0 276.723 3.538 50 5 CHBARO C[C@H]1CC2(CCCC2)[NH2+]Cc2cc([N+](=O)[O-])ccc21 ZINC000000267358 567925907 /nfs/dbraw/zinc/92/59/07/567925907.db2.gz CTJWWKKHMRXOJA-NSHDSACASA-N 1 0 260.337 3.504 50 5 CHBARO CCCC[N+]12CCC(CC1)[C@@H](Cc1ccccc1)C2 ZINC000001822275 717089985 /nfs/dbraw/zinc/08/99/85/717089985.db2.gz SEKSEIXFOPYQLM-XBMUEBEBSA-N 1 0 258.429 3.886 50 5 CHBARO CC[N@H+](Cc1ccccc1)Cc1ccccc1[N+](=O)[O-] ZINC000055292236 1127157277 /nfs/dbraw/zinc/15/72/77/1127157277.db2.gz SDPQLJCNJILAKH-UHFFFAOYSA-N 1 0 270.332 3.617 50 5 CHBARO Cc1ccc([C@@H](OCC[N+](C)(C)C)c2ccccc2)cc1 ZINC000000284538 169596777 /nfs/dbraw/zinc/59/67/77/169596777.db2.gz FERVXSHGEVPGHF-IBGZPJMESA-N 1 0 284.423 3.807 50 5 in-vitro CHBARO Cc1ccc([N+](=O)[O-])c2c1[C@@H]([NH+]1CCCCC1)C(C)(C)O2 ZINC000004105243 566860769 /nfs/dbraw/zinc/86/07/69/566860769.db2.gz FQRSRRCCNFUWDY-OAHLLOKOSA-N 1 0 290.363 3.601 50 5 CHBARO C[N+](C)(CCOc1ccc(F)cc1Cl)C1CCCC1 ZINC000093872918 567124314 /nfs/dbraw/zinc/12/43/14/567124314.db2.gz FOEDULJGXNUYLD-UHFFFAOYSA-N 1 0 286.798 3.877 50 5 CHBARO CC(C)[C@H]([NH2+]Cc1ccc(N)c([N+](=O)[O-])c1)c1ccccc1 ZINC000095462183 567134489 /nfs/dbraw/zinc/13/44/89/567134489.db2.gz DBTSEBOTHGQWOQ-KRWDZBQOSA-N 1 0 299.374 3.664 50 5 CHBARO Cc1ccc([N+](=O)[O-])c(OCCCC[NH+]2CCCCC2)c1 ZINC000004869354 570266701 /nfs/dbraw/zinc/26/67/01/570266701.db2.gz OMQTVBCUSBTGGH-UHFFFAOYSA-N 1 0 292.379 3.548 50 5 CHBARO C[C@H]1C[C@H](C)C[NH+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004988445 170049430 /nfs/dbraw/zinc/04/94/30/170049430.db2.gz MLIFNSQYMKISJW-MPCGPATOSA-N 1 0 274.364 3.586 50 5 CHBARO Cc1ccc(-[n+]2c3ccccc3nc3ccccc32)cc1 ZINC000004990973 567888367 /nfs/dbraw/zinc/88/83/67/567888367.db2.gz QSAVSCNYIJAPEN-UHFFFAOYSA-N 1 0 271.343 3.973 50 5 CHBARO CC[C@@]1(c2ccccc2)[NH2+]C[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000023550061 567924043 /nfs/dbraw/zinc/92/40/43/567924043.db2.gz CPJYYDBCWATBAP-IAGOWNOFSA-N 1 0 298.342 3.519 50 5 CHBARO Cc1cc(Nc2cccc([N+](=O)[O-])c2)c2ccccc2[nH+]1 ZINC000000303288 567926405 /nfs/dbraw/zinc/92/64/05/567926405.db2.gz MAUAEFRPSLAYFU-UHFFFAOYSA-N 1 0 279.299 3.617 50 5 CHBARO COc1ccc(C[N+](C)(C)C2CCCCC2)cc1OC ZINC000000217589 570263692 /nfs/dbraw/zinc/26/36/92/570263692.db2.gz JVBONPSXNBFUAM-UHFFFAOYSA-N 1 0 278.416 3.613 50 5 CHBARO C[C@]12C[N+](C)(C)CC1=Cc1c(ccc3ccccc31)C2 ZINC000002294938 570385798 /nfs/dbraw/zinc/38/57/98/570385798.db2.gz PFWGFPCEUUDSDE-IBGZPJMESA-N 1 0 264.392 3.876 50 5 CHBARO C[C@@H]1CC2(CCCCC2)[NH2+]Cc2cc([N+](=O)[O-])ccc21 ZINC000000228775 1119099906 /nfs/dbraw/zinc/09/99/06/1119099906.db2.gz NTQRKDJFPIIDQC-GFCCVEGCSA-N 1 0 274.364 3.895 50 5 CHBARO C[C@H](C[C@H]1OC[C@H](C[N+]2(C)CCCCC2)O1)CC(C)(C)C ZINC000004728532 170007179 /nfs/dbraw/zinc/00/71/79/170007179.db2.gz NBLWOKORNFBCIG-IKGGRYGDSA-N 1 0 298.491 3.821 50 5 CHBARO Cc1ccc([N+](=O)[O-])c(OCCC[NH+]2CCCCCC2)c1 ZINC000004985847 170049049 /nfs/dbraw/zinc/04/90/49/170049049.db2.gz JRJQQMATZVVWFE-UHFFFAOYSA-N 1 0 292.379 3.548 50 5 CHBARO Cc1[nH]c2c3ccccc3ccc2c(=O)c1C[NH+]1CCCC1 ZINC000008700855 170346715 /nfs/dbraw/zinc/34/67/15/170346715.db2.gz IKNLDEIGESDFCK-UHFFFAOYSA-N 1 0 292.382 3.998 50 5 CHBARO O=[N+]([O-])c1ccc(CSc2ncc3ccccn32)cc1 ZINC000000167777 567924026 /nfs/dbraw/zinc/92/40/26/567924026.db2.gz XCNHEQFAYSDESN-UHFFFAOYSA-N 1 0 285.328 3.535 50 5 CHBARO O=[N+]([O-])c1ccc(OCCCCC[NH+]2CCCCC2)cc1 ZINC000002885547 1119134610 /nfs/dbraw/zinc/13/46/10/1119134610.db2.gz ZQTOQHZFNZWSGM-UHFFFAOYSA-N 1 0 292.379 3.630 50 5 CHBARO CC(=O)c1ccc(OCC[N+](C)(C)Cc2ccccc2)cc1 ZINC000000254829 169588370 /nfs/dbraw/zinc/58/83/70/169588370.db2.gz XYNTVJMWYMMFOH-UHFFFAOYSA-N 1 0 298.406 3.545 50 5 CHBARO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)c1 ZINC000004987913 170049633 /nfs/dbraw/zinc/04/96/33/170049633.db2.gz RTZGVAHKUUQAEU-ZBFHGGJFSA-N 1 0 274.364 3.749 50 5 CHBARO C[N@H+](Cc1ccccc1[N+](=O)[O-])[C@H]1CCc2ccccc21 ZINC000022761318 171397820 /nfs/dbraw/zinc/39/78/20/171397820.db2.gz BZSWVSYCGLLRBA-KRWDZBQOSA-N 1 0 282.343 3.714 50 5 CHBARO CCC[N@@H+](Cc1cc(Cl)ccc1[N+](=O)[O-])CC1CC1 ZINC000000215880 567822461 /nfs/dbraw/zinc/82/24/61/567822461.db2.gz XIWGDOHOHLCUAY-UHFFFAOYSA-N 1 0 282.771 3.870 50 5 CHBARO O=[N+]([O-])c1ccccc1/C=C/C[N@@H+]1CCc2ccccc2C1 ZINC000023281432 567908908 /nfs/dbraw/zinc/90/89/08/567908908.db2.gz USCLYCOPAFLQHY-WEVVVXLNSA-N 1 0 294.354 3.666 50 5 CHBARO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)c1 ZINC000000278027 567925970 /nfs/dbraw/zinc/92/59/70/567925970.db2.gz RTZGVAHKUUQAEU-GDBMZVCRSA-N 1 0 274.364 3.749 50 5 CHBARO O=[N+]([O-])c1ccccc1C[NH2+]CCc1ccc(Cl)cc1 ZINC000019720708 570326478 /nfs/dbraw/zinc/32/64/78/570326478.db2.gz HWUPSPKQMCCHJT-UHFFFAOYSA-N 1 0 290.750 3.581 50 5 CHBARO C[C@@H]1C[C@H](C)C[N@@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004988442 170049484 /nfs/dbraw/zinc/04/94/84/170049484.db2.gz MLIFNSQYMKISJW-CCSSQEOUSA-N 1 0 274.364 3.586 50 5 CHBARO O=[N+]([O-])c1ccc(C[NH2+]C2CCCCCCC2)cc1 ZINC000002881928 567153750 /nfs/dbraw/zinc/15/37/50/567153750.db2.gz VAYMJEKWCYGVAT-UHFFFAOYSA-N 1 0 262.353 3.797 50 5 CHBARO Cc1ccc(C[NH2+]Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000058166887 567171515 /nfs/dbraw/zinc/17/15/15/567171515.db2.gz INDHNFGBXCUEJQ-UHFFFAOYSA-N 1 0 290.750 3.846 50 5 CHBARO C[C@@H]([NH2+]C/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000058140762 567173091 /nfs/dbraw/zinc/17/30/91/567173091.db2.gz WLZIPPOQQSTNSL-DPQIITEBSA-N 1 0 282.343 3.959 50 5 CHBARO C[n+]1c(/C=C/c2cccc([N+](=O)[O-])c2)sc2ccccc21 ZINC000004042391 567185764 /nfs/dbraw/zinc/18/57/64/567185764.db2.gz MEMPPCGVAMKFNC-MDZDMXLPSA-N 1 0 297.359 3.804 50 5 CHBARO CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1 ZINC000004262317 567856099 /nfs/dbraw/zinc/85/60/99/567856099.db2.gz DPKHZNPWBDQZCN-UHFFFAOYSA-N 1 0 265.360 3.520 50 5 in-vitro CHBARO CC[C@H](c1ccncc1)N(C)/C=C\c1ccc([N+](=O)[O-])o1 ZINC000885789656 1125623186 /nfs/dbraw/zinc/62/31/86/1125623186.db2.gz XNHNZMCOAQPZQD-KOTGUFOOSA-N 1 0 287.319 3.637 50 5 CHBARO O=[N+]([O-])c1cccc(C[NH2+][C@H]2CCCc3ccccc32)c1 ZINC000004777350 170015675 /nfs/dbraw/zinc/01/56/75/170015675.db2.gz YGDUKMKCNPONLJ-KRWDZBQOSA-N 1 0 282.343 3.762 50 5 CHBARO O=[N+]([O-])c1ccc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc1 ZINC000004838079 170026875 /nfs/dbraw/zinc/02/68/75/170026875.db2.gz SHYWTNMOPKSGIM-UHFFFAOYSA-N 1 0 286.375 3.509 50 5 CHBARO O=[N+]([O-])c1ccccc1-c1ccc(C[NH+]2CCCCC2)o1 ZINC000004985539 170048944 /nfs/dbraw/zinc/04/89/44/170048944.db2.gz DNRFBENUAYNADC-UHFFFAOYSA-N 1 0 286.331 3.841 50 5 CHBARO CCCC[C@@H](O)C[N+]1(C)CCC(c2ccccc2)CC1 ZINC000004105177 566860478 /nfs/dbraw/zinc/86/04/78/566860478.db2.gz MHWYGCIFNHGSIT-JLAWEPINSA-N 1 0 276.444 3.562 50 5 CHBARO O=[N+]([O-])c1ccc(C[N@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000058169386 567171258 /nfs/dbraw/zinc/17/12/58/567171258.db2.gz MIQHTZWWWZEWQI-UHFFFAOYSA-N 1 0 294.354 3.884 50 5 CHBARO CC(C)(C)[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000236662255 567932790 /nfs/dbraw/zinc/93/27/90/567932790.db2.gz BZMMGLJQCDAVKU-UHFFFAOYSA-N 1 0 274.320 3.743 50 5 CHBARO CC[NH+](CC)CCC[C@H](C)Nc1ccccc1[N+](=O)[O-] ZINC000004366357 169962378 /nfs/dbraw/zinc/96/23/78/169962378.db2.gz SRDKDJVJMOOKFK-ZDUSSCGKSA-N 1 0 279.384 3.517 50 5 CHBARO O=[N+]([O-])c1cccc(-c2ccc(C[NH+]3CCCCC3)o2)c1 ZINC000004986883 170049580 /nfs/dbraw/zinc/04/95/80/170049580.db2.gz BYOTVKDBQXTBEC-UHFFFAOYSA-N 1 0 286.331 3.841 50 5 CHBARO CCC[NH+](CCC)CCc1cccc([N+](=O)[O-])c1C ZINC000016697773 170709938 /nfs/dbraw/zinc/70/99/38/170709938.db2.gz YTNVHUSMDIAWLT-UHFFFAOYSA-N 1 0 264.369 3.568 50 5 CHBARO O=[N+]([O-])c1cccc(C[NH2+]CCc2cccc(Cl)c2)c1 ZINC000019643022 170833126 /nfs/dbraw/zinc/83/31/26/170833126.db2.gz ZAEJMTVGXKFBCE-UHFFFAOYSA-N 1 0 290.750 3.581 50 5 CHBARO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCCC[N+](C)(C)C ZINC000020059034 567126639 /nfs/dbraw/zinc/12/66/39/567126639.db2.gz UUWXTPJKHKSGBJ-PMPSAXMXSA-N 1 0 256.454 3.560 50 5 CHBARO CC[C@]1(c2ccccc2)[NH2+]C[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000023550062 567923983 /nfs/dbraw/zinc/92/39/83/567923983.db2.gz CPJYYDBCWATBAP-SJORKVTESA-N 1 0 298.342 3.519 50 5 CHBARO CC(C)[N+](C)(C)C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000000394703 567054848 /nfs/dbraw/zinc/05/48/48/567054848.db2.gz PPELRIPURGTPQP-CYBMUJFWSA-N 1 0 277.215 3.512 50 5 CHBARO c1ccc(C[N+]2(Cc3ccccc3)CCC3(CO3)CC2)cc1 ZINC000003106207 567851633 /nfs/dbraw/zinc/85/16/33/567851633.db2.gz GPGLPSWDFIUHAZ-UHFFFAOYSA-N 1 0 294.418 3.766 50 5 CHBARO c1cc[n+](Cc2cccc3nc4ccccc4cc23)cc1 ZINC000004181321 567855803 /nfs/dbraw/zinc/85/58/03/567855803.db2.gz BDTOXIQGEDYMQR-UHFFFAOYSA-N 1 0 271.343 3.724 50 5 CHBARO C[C@@H]1CCCC[N@@H+]1CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000032935516 567875971 /nfs/dbraw/zinc/87/59/71/567875971.db2.gz ZGMOKCNCVYSHGI-LLVKDONJSA-N 1 0 297.786 3.535 50 5 CHBARO Cc1cc(Nc2cccc([N+](=O)[O-])c2)c2cccc(C)c2[nH+]1 ZINC000000112335 567923227 /nfs/dbraw/zinc/92/32/27/567923227.db2.gz ATSPISXBGSVNJB-UHFFFAOYSA-N 1 0 293.326 3.925 50 5 CHBARO O=[N+]([O-])c1ccc(C[NH2+]C2CCCCC2)cc1Cl ZINC000185264904 570339146 /nfs/dbraw/zinc/33/91/46/570339146.db2.gz HGXHNRXHSMQQIQ-UHFFFAOYSA-N 1 0 268.744 3.671 50 5 CHBARO OC[C@@H]1CCC[N@@+]2(Cc3ccc(Cl)cc3)CCCC[C@H]12 ZINC000253389805 570384619 /nfs/dbraw/zinc/38/46/19/570384619.db2.gz IJDFDCJKZVZTEL-KVSKMBFKSA-N 1 0 294.846 3.612 50 5 biogenic CHBARO O=[N+]([O-])c1ccc(C[NH2+]CCc2ccc(Cl)cc2)cc1 ZINC000019642658 570396560 /nfs/dbraw/zinc/39/65/60/570396560.db2.gz VKSAPVXGGRBLCF-UHFFFAOYSA-N 1 0 290.750 3.581 50 5 CHBARO Cc1cc(OCCCC[NH2+]C2CCCC2)ccc1[N+](=O)[O-] ZINC000002845251 230367511 /nfs/dbraw/zinc/36/75/11/230367511.db2.gz PUUJCDJVWXFCJJ-UHFFFAOYSA-N 1 0 292.379 3.594 50 5 CHBARO O=[N+]([O-])c1cccc(C[NH2+][C@@H]2CCCc3ccccc32)c1 ZINC000004777351 170015367 /nfs/dbraw/zinc/01/53/67/170015367.db2.gz YGDUKMKCNPONLJ-QGZVFWFLSA-N 1 0 282.343 3.762 50 5 CHBARO O=[N+]([O-])c1ccc(Cl)cc1C[NH2+]CCCC1CC1 ZINC000095399866 567129201 /nfs/dbraw/zinc/12/92/01/567129201.db2.gz ZWUMUNRGTCCADG-UHFFFAOYSA-N 1 0 268.744 3.528 50 5 CHBARO CC(C)[N+](C)(C)C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000000394702 567828803 /nfs/dbraw/zinc/82/88/03/567828803.db2.gz PPELRIPURGTPQP-ZDUSSCGKSA-N 1 0 277.215 3.512 50 5 CHBARO COc1ccc(Br)cc1C[N+]1(C)CCCCC1 ZINC000000546865 567942938 /nfs/dbraw/zinc/94/29/38/567942938.db2.gz UEKOACPTNMEUQP-UHFFFAOYSA-N 1 0 299.232 3.588 50 5 CHBARO O=[N+]([O-])c1ccc(/C(=C/c2cccs2)[n+]2ccccc2)o1 ZINC000025539294 1121719307 /nfs/dbraw/zinc/71/93/07/1121719307.db2.gz YCSBJRLXRDXPFY-QBFSEMIESA-N 1 0 299.331 3.583 50 5 CHBARO CC(C)[C@H](C)[N@H+](Cc1cccc([N+](=O)[O-])c1)C1CC1 ZINC000084409901 178883839 /nfs/dbraw/zinc/88/38/39/178883839.db2.gz UYLVHNMFMAJUSD-LBPRGKRZSA-N 1 0 262.353 3.604 50 5 CHBARO CC[C@@]1(c2ccccc2)[NH2+]C[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000023550059 567924194 /nfs/dbraw/zinc/92/41/94/567924194.db2.gz CPJYYDBCWATBAP-DLBZAZTESA-N 1 0 298.342 3.519 50 5 CHBARO O=[N+]([O-])c1cccc(C[NH2+]C2C3CC4CC(C3)CC2C4)c1 ZINC000004685551 570249013 /nfs/dbraw/zinc/24/90/13/570249013.db2.gz WGFCOZMYLMLJQL-UHFFFAOYSA-N 1 0 286.375 3.509 50 5 CHBARO C[C@H](C[C@@H]1OC[C@H](C[N+]2(C)CCCCC2)O1)CC(C)(C)C ZINC000004728529 170007144 /nfs/dbraw/zinc/00/71/44/170007144.db2.gz NBLWOKORNFBCIG-IXDOHACOSA-N 1 0 298.491 3.821 50 5 CHBARO O=[N+]([O-])c1ccc(C[NH2+][C@@H]2CCCc3ccccc32)cc1 ZINC000004891757 170037018 /nfs/dbraw/zinc/03/70/18/170037018.db2.gz SXADGYYMOIHTNA-QGZVFWFLSA-N 1 0 282.343 3.762 50 5 CHBARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCCC[N+](C)(C)C ZINC000004223066 567191278 /nfs/dbraw/zinc/19/12/78/567191278.db2.gz UUWXTPJKHKSGBJ-BZUAXINKSA-N 1 0 256.454 3.560 50 5 CHBARO O=[N+]([O-])c1ccccc1C[NH2+]Cc1ccc(Cl)cc1 ZINC000019797574 567123509 /nfs/dbraw/zinc/12/35/09/567123509.db2.gz RQKFXHMOMSNFEL-UHFFFAOYSA-N 1 0 276.723 3.538 50 5 CHBARO Nc1nc(-c2ccccc2)cc2c3ccccc3oc(=[NH2+])c12 ZINC000005490948 567859471 /nfs/dbraw/zinc/85/94/71/567859471.db2.gz FECRHUHFSQLLIK-UHFFFAOYSA-N 1 0 287.322 3.710 50 5 CHBARO CC[NH+](CC)CCCCCCOc1ccccc1[N+](=O)[O-] ZINC000002880292 1119129213 /nfs/dbraw/zinc/12/92/13/1119129213.db2.gz TZGUNOPFJGRPGQ-UHFFFAOYSA-N 1 0 294.395 3.876 50 5 CHBARO C[n+]1c(/C=C/c2cccc([N+](=O)[O-])c2)ccc2ccccc21 ZINC000005211954 170076808 /nfs/dbraw/zinc/07/68/08/170076808.db2.gz DBCCLIWPDKHQJK-PKNBQFBNSA-N 1 0 291.330 3.743 50 5 CHBARO C[N@H+](Cc1ccccc1[N+](=O)[O-])[C@@H]1CCc2ccccc21 ZINC000022761314 171397873 /nfs/dbraw/zinc/39/78/73/171397873.db2.gz BZSWVSYCGLLRBA-QGZVFWFLSA-N 1 0 282.343 3.714 50 5 CHBARO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)c1 ZINC000229911551 567863337 /nfs/dbraw/zinc/86/33/37/567863337.db2.gz RTZGVAHKUUQAEU-GOEBONIOSA-N 1 0 274.364 3.749 50 5 CHBARO CC[C@H]([NH2+]C1CCSCC1)c1cccc([N+](=O)[O-])c1 ZINC000090918609 180062972 /nfs/dbraw/zinc/06/29/72/180062972.db2.gz YMWGTMGCSKUBCT-AWEZNQCLSA-N 1 0 280.393 3.531 50 5 CHBARO CCCC[N+]12CCC(CC1)[C@@H](C(=O)c1cccs1)C2 ZINC000001741936 566957914 /nfs/dbraw/zinc/95/79/14/566957914.db2.gz VBKDCCYHJRMCOJ-UUCFBXCCSA-N 1 0 278.441 3.588 50 5 CHBARO O=[N+]([O-])c1ccccc1C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000004685543 570248873 /nfs/dbraw/zinc/24/88/73/570248873.db2.gz SFPKHJFWKKYYJX-UHFFFAOYSA-N 1 0 286.375 3.653 50 5 CHBARO OC[C@@H]1CCC[N@+]2(Cc3ccc(Cl)cc3)CCCC[C@H]12 ZINC000253389806 570384633 /nfs/dbraw/zinc/38/46/33/570384633.db2.gz IJDFDCJKZVZTEL-WDYCEAGBSA-N 1 0 294.846 3.612 50 5 biogenic CHBARO C[N@@H+](C/C=C/c1ccccc1[N+](=O)[O-])CCc1ccccc1 ZINC000004987649 529820142 /nfs/dbraw/zinc/82/01/42/529820142.db2.gz UFUUFCDTWBSUSW-YRNVUSSQSA-N 1 0 296.370 3.783 50 5 CHBARO CCC[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000236864062 256851863 /nfs/dbraw/zinc/85/18/63/256851863.db2.gz VPFIGNWWYNMUFK-UHFFFAOYSA-N 1 0 276.361 3.823 50 5 CHBARO C[C@H]([NH2+]C/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000058140753 567172140 /nfs/dbraw/zinc/17/21/40/567172140.db2.gz WLZIPPOQQSTNSL-OIOXUXFSSA-N 1 0 282.343 3.959 50 5 CHBARO CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1 ZINC000004159281 567190591 /nfs/dbraw/zinc/19/05/91/567190591.db2.gz RWONEIZBYKDODF-UHFFFAOYSA-N 1 0 280.395 3.542 50 5 CHBARO C[C@H](C[C@H]1OC[C@@H](C[N+]2(C)CCCCC2)O1)CC(C)(C)C ZINC000013509567 567866419 /nfs/dbraw/zinc/86/64/19/567866419.db2.gz NBLWOKORNFBCIG-ZACQAIPSSA-N 1 0 298.491 3.821 50 5 CHBARO O=[N+]([O-])c1ccc(-c2csc(Nc3cc[nH+]cc3)n2)cc1 ZINC000000112976 567923004 /nfs/dbraw/zinc/92/30/04/567923004.db2.gz LETUEAYDMNCUGE-UHFFFAOYSA-N 1 0 298.327 3.857 50 5 CHBARO C[C@@]12C[N+](C)(C)CC1=Cc1c(ccc3ccccc31)C2 ZINC000002294937 570385683 /nfs/dbraw/zinc/38/56/83/570385683.db2.gz PFWGFPCEUUDSDE-LJQANCHMSA-N 1 0 264.392 3.876 50 5 CHBARO C[C@@H]1CC2(CCCC2)[NH2+]Cc2cc([N+](=O)[O-])ccc21 ZINC000000228792 1119099504 /nfs/dbraw/zinc/09/95/04/1119099504.db2.gz CTJWWKKHMRXOJA-LLVKDONJSA-N 1 0 260.337 3.504 50 5 CHBARO C[C@H]([NH2+]Cc1cccc(N(C)C)c1)c1ccc([N+](=O)[O-])cc1 ZINC000095421840 567132487 /nfs/dbraw/zinc/13/24/87/567132487.db2.gz YRQGGIGJYQGLEE-ZDUSSCGKSA-N 1 0 299.374 3.512 50 5 CHBARO C[C@@H]([NH2+]C/C=C\c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000097288914 567142454 /nfs/dbraw/zinc/14/24/54/567142454.db2.gz WLZIPPOQQSTNSL-SMJHDNPOSA-N 1 0 282.343 3.959 50 5 CHBARO CCc1cnccc1[C@H](C)[NH2+]Cc1cccc([N+](=O)[O-])c1C ZINC000253418338 570385259 /nfs/dbraw/zinc/38/52/59/570385259.db2.gz OEBZTGVWMGLGAQ-ZDUSSCGKSA-N 1 0 299.374 3.711 50 5 CHBARO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCC[N+](C)(C)C ZINC000003644933 169905343 /nfs/dbraw/zinc/90/53/43/169905343.db2.gz UUWXTPJKHKSGBJ-OWCLPIDISA-N 1 0 256.454 3.560 50 5 CHBARO Cc1cc(OCCC[NH+]2CCCCCC2)ccc1[N+](=O)[O-] ZINC000002839799 169836466 /nfs/dbraw/zinc/83/64/66/169836466.db2.gz IGLVRWHWMYFUFH-UHFFFAOYSA-N 1 0 292.379 3.548 50 5 CHBARO CN(C)c1c2[nH]c3ccccc3c2[nH+]c2ccccc21 ZINC000034508693 566913928 /nfs/dbraw/zinc/91/39/28/566913928.db2.gz JAWKQTZSKKZROU-UHFFFAOYSA-N 1 0 261.328 3.935 50 5 CHBARO C[C@@H]([NH2+]Cc1cccc(N(C)C)c1)c1ccc([N+](=O)[O-])cc1 ZINC000095421841 567130692 /nfs/dbraw/zinc/13/06/92/567130692.db2.gz YRQGGIGJYQGLEE-CYBMUJFWSA-N 1 0 299.374 3.512 50 5 CHBARO O=[N+]([O-])c1cccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1 ZINC000004030871 567854899 /nfs/dbraw/zinc/85/48/99/567854899.db2.gz BOCVGZIFAMULNU-UHFFFAOYSA-N 1 0 286.375 3.653 50 5 CHBARO CCCC[N+]12CCC(CC1)[C@H](Cc1ccccc1)C2 ZINC000001822274 717090112 /nfs/dbraw/zinc/09/01/12/717090112.db2.gz SEKSEIXFOPYQLM-JLAWEPINSA-N 1 0 258.429 3.886 50 5 CHBARO CC[C@@H]([NH2+]C1CCSCC1)c1cccc([N+](=O)[O-])c1 ZINC000095968982 185047868 /nfs/dbraw/zinc/04/78/68/185047868.db2.gz YMWGTMGCSKUBCT-CQSZACIVSA-N 1 0 280.393 3.531 50 5 CHBARO CC[NH+](CC)CCC[C@@H](C)Nc1ccccc1[N+](=O)[O-] ZINC000005422161 170097797 /nfs/dbraw/zinc/09/77/97/170097797.db2.gz SRDKDJVJMOOKFK-CYBMUJFWSA-N 1 0 279.384 3.517 50 5 CHBARO CC[N+](CC)(CCO)C1c2ccccc2-c2ccccc21 ZINC000001305533 566860699 /nfs/dbraw/zinc/86/06/99/566860699.db2.gz GNIMHHZBKZDKBK-UHFFFAOYSA-N 1 0 282.407 3.605 50 5 CHBARO Cn1c2ccccc2c2c1CC[N@+](C)(Cc1ccccc1)C2 ZINC000245343347 567200806 /nfs/dbraw/zinc/20/08/06/567200806.db2.gz MJBGVAKYFBUYIB-JOCHJYFZSA-N 1 0 291.418 3.881 50 5 CHBARO