smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccccc1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1 ZINC000020941153 195255648 /nfs/dbraw/zinc/25/56/48/195255648.db2.gz FYGQSWAJYBSPHM-UHFFFAOYSA-N 1 0 463.494 3.677 50 5 JHBARO Cc1cc(Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000009471162 555254616 /nfs/dbraw/zinc/25/46/16/555254616.db2.gz DVVSYRZAFRGXTJ-UHFFFAOYSA-N 1 0 487.626 3.819 50 5 JHBARO COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc21 ZINC000009604170 555430659 /nfs/dbraw/zinc/43/06/59/555430659.db2.gz PXGQUOPTDAPQSY-DHZHZOJOSA-N 1 0 456.524 3.830 50 5 JHBARO Cc1nn(Cc2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)c(C)c3)cc2)c(C)c1[N+](=O)[O-] ZINC000024576579 556136797 /nfs/dbraw/zinc/13/67/97/556136797.db2.gz PZTAMGNXATVUSN-UHFFFAOYSA-N 1 0 462.554 3.769 50 5 JHBARO COc1ccccc1C(=O)Nc1ccc(N2CCC[N@H+](Cc3ccccc3[N+](=O)[O-])CC2)nc1 ZINC000034681826 569643511 /nfs/dbraw/zinc/64/35/11/569643511.db2.gz OUWHKNMCPOTIHF-UHFFFAOYSA-N 1 0 461.522 3.963 50 5 JHBARO COc1cccc(C(=O)Nc2ccc(N3CCC[N@H+](Cc4ccc([N+](=O)[O-])cc4)CC3)nc2)c1 ZINC000034681796 569643529 /nfs/dbraw/zinc/64/35/29/569643529.db2.gz SGTLMCRIQWNFLG-UHFFFAOYSA-N 1 0 461.522 3.963 50 5 JHBARO COCCN(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000034740363 569655359 /nfs/dbraw/zinc/65/53/59/569655359.db2.gz AMOOICGZBQAIBW-ISKFKSNPSA-N 1 0 469.582 3.950 50 5 JHBARO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 ZINC000009096806 194528556 /nfs/dbraw/zinc/52/85/56/194528556.db2.gz XMTUFQBCCHEGRC-UHFFFAOYSA-N 1 0 453.543 3.519 50 5 JHBARO COc1ccc([C@H](CNc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])[NH+]2CCCC2)cc1 ZINC000023744545 556087182 /nfs/dbraw/zinc/08/71/82/556087182.db2.gz RKBTVPBRXWYFRY-QFIPXVFZSA-N 1 0 462.572 3.539 50 5 JHBARO COc1cccc(C(=O)Nc2ccc(N3CCC[N@H+](Cc4ccccc4[N+](=O)[O-])CC3)nc2)c1 ZINC000034681797 569643465 /nfs/dbraw/zinc/64/34/65/569643465.db2.gz NXBLVGRICPXIBJ-UHFFFAOYSA-N 1 0 461.522 3.963 50 5 JHBARO C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058156798 195367371 /nfs/dbraw/zinc/36/73/71/195367371.db2.gz COAMBSFWKVRRGU-PMACEKPBSA-N 1 0 469.611 3.531 50 5 JHBARO COC(=O)c1ccc(C[N+]2(C[C@@H](O)COC[C@H]3COc4ccccc4O3)CCCCCC2)cc1 ZINC000012491588 522053629 /nfs/dbraw/zinc/05/36/29/522053629.db2.gz QLLPLCKTEKUGHB-RPWUZVMVSA-N 1 0 470.586 3.582 50 5 JHBARO C[C@H]([NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 ZINC000020155059 555674866 /nfs/dbraw/zinc/67/48/66/555674866.db2.gz ZTGVKTVXUKUZRJ-INIZCTEOSA-N 1 0 476.489 3.908 50 5 JHBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+][C@H]2CCCC[C@H]2C)c(OC)c1 ZINC000015935133 556072827 /nfs/dbraw/zinc/07/28/27/556072827.db2.gz XVZFANJTUJUUPS-BEFAXECRSA-N 1 0 470.526 3.971 50 5 JHBARO COc1ccc(C(=O)Nc2ccc(N3CCC[N@H+](Cc4ccccc4[N+](=O)[O-])CC3)nc2)cc1 ZINC000034681692 569643579 /nfs/dbraw/zinc/64/35/79/569643579.db2.gz IWEWKPCKNYOPNB-UHFFFAOYSA-N 1 0 461.522 3.963 50 5 JHBARO O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035894863 569723229 /nfs/dbraw/zinc/72/32/29/569723229.db2.gz JPZQCXACZAOJJI-FYYLOGMGSA-N 1 0 454.596 3.621 50 5 JHBARO CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677769 569868887 /nfs/dbraw/zinc/86/88/87/569868887.db2.gz VQUZJPOQIZJRFT-GGAORHGYSA-N 1 0 456.974 3.884 50 5 JHBARO O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000169681787 569870819 /nfs/dbraw/zinc/87/08/19/569870819.db2.gz XDVBUQZPVWDLFD-UPVQGACJSA-N 1 0 452.530 3.656 50 5 JHBARO COc1ccc(NC(=O)CC[NH+]2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c([N+](=O)[O-])c1 ZINC000058182792 195372601 /nfs/dbraw/zinc/37/26/01/195372601.db2.gz ILVSJHZTUUSKPP-UHFFFAOYSA-N 1 0 450.499 3.597 50 5 JHBARO Cc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1Cc1ccccc1 ZINC000012524585 525702726 /nfs/dbraw/zinc/70/27/26/525702726.db2.gz PVEOHSSLNFNBMQ-UHFFFAOYSA-N 1 0 468.555 3.537 50 5 JHBARO O=[N+]([O-])c1cccc(-c2noc(CC[N@H+](Cc3ccco3)C[C@H](O)COc3ccccc3)n2)c1 ZINC000036147682 527383415 /nfs/dbraw/zinc/38/34/15/527383415.db2.gz ABMSLPJAOXDENC-FQEVSTJZSA-N 1 0 464.478 3.722 50 5 JHBARO CC1CC[NH+](CCc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1 ZINC000009088006 554889894 /nfs/dbraw/zinc/88/98/94/554889894.db2.gz KWRWXYSVOUTWAY-UHFFFAOYSA-N 1 0 451.527 3.773 50 5 JHBARO C[NH+](C)CCNC(=O)c1cc2scc(Br)c2n1Cc1cccc([N+](=O)[O-])c1 ZINC000037542867 569793958 /nfs/dbraw/zinc/79/39/58/569793958.db2.gz QUYZKYHXVXMOLB-UHFFFAOYSA-N 1 0 451.346 3.713 50 5 JHBARO C[NH+](C)CCN(Cc1ccccc1)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1[N+](=O)[O-] ZINC000102782517 569823834 /nfs/dbraw/zinc/82/38/34/569823834.db2.gz QQPPRBXHGATKNV-SFTDATJTSA-N 1 0 450.539 3.843 50 5 JHBARO Cc1nn(Cc2ccc(C(=O)NCCC[N@H+]3CCN(C)C[C@H]3c3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000106747875 569855479 /nfs/dbraw/zinc/85/54/79/569855479.db2.gz VDBHKUQBZQHXJM-VWLOTQADSA-N 1 0 490.608 3.565 50 5 JHBARO CCOc1ccc(Nc2nc(NC[C@@H](c3ccccc3OC)[NH+](C)C)nc(N)c2[N+](=O)[O-])cc1 ZINC000035681945 521140392 /nfs/dbraw/zinc/14/03/92/521140392.db2.gz NNQVRDZVVGNVHO-SFHVURJKSA-N 1 0 467.530 3.833 50 5 JHBARO C[NH+](C)CCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000002227759 554104128 /nfs/dbraw/zinc/10/41/28/554104128.db2.gz TWRPZXXICFBNEP-XLNRJJMWSA-N 1 0 462.506 3.694 50 5 JHBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]Cc2ccc(F)cc2)c(OC)c1 ZINC000020155130 555675089 /nfs/dbraw/zinc/67/50/89/555675089.db2.gz YUMYSOPFBNDJQK-UHFFFAOYSA-N 1 0 482.468 3.732 50 5 JHBARO C[C@H]1C[NH+](CCCNc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000032899481 556527387 /nfs/dbraw/zinc/52/73/87/556527387.db2.gz KXGLMEUZIPFLBY-HOTGVXAUSA-N 1 0 482.990 3.960 50 5 JHBARO CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)c2)CC1 ZINC000055554920 569592124 /nfs/dbraw/zinc/59/21/24/569592124.db2.gz DSIRTLAWCBJSBG-UHFFFAOYSA-N 1 0 465.598 3.612 50 5 JHBARO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCCN21 ZINC000230081771 570044592 /nfs/dbraw/zinc/04/45/92/570044592.db2.gz MMQCHVJDLRHDRN-AALWMKDKSA-N 1 0 484.512 3.907 50 5 JHBARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12 ZINC000009860264 195000547 /nfs/dbraw/zinc/00/05/47/195000547.db2.gz FSSSAJAPGPVFJR-FQEVSTJZSA-N 1 0 496.619 3.906 50 5 JHBARO C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058156800 195367434 /nfs/dbraw/zinc/36/74/34/195367434.db2.gz COAMBSFWKVRRGU-UXHICEINSA-N 1 0 469.611 3.531 50 5 JHBARO O=[N+]([O-])c1cccc(-c2noc(CC[N@H+](Cc3ccco3)C[C@@H](O)COc3ccccc3)n2)c1 ZINC000036147678 527383492 /nfs/dbraw/zinc/38/34/92/527383492.db2.gz ABMSLPJAOXDENC-HXUWFJFHSA-N 1 0 464.478 3.722 50 5 JHBARO COC(=O)C1CC[NH+](CCCOc2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1 ZINC000008762113 554661701 /nfs/dbraw/zinc/66/17/01/554661701.db2.gz JDFGIAMGXCGAPW-UHFFFAOYSA-N 1 0 496.608 3.571 50 5 JHBARO CCS(=O)(=O)c1cccc(C(=O)N(CCC[NH+](C)C)c2nc3ccc([N+](=O)[O-])cc3s2)c1 ZINC000009707947 555432056 /nfs/dbraw/zinc/43/20/56/555432056.db2.gz LMECNYMVXVCEFI-UHFFFAOYSA-N 1 0 476.580 3.597 50 5 JHBARO C[C@@H]([NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 ZINC000020155055 555674915 /nfs/dbraw/zinc/67/49/15/555674915.db2.gz ZTGVKTVXUKUZRJ-MRXNPFEDSA-N 1 0 476.489 3.908 50 5 JHBARO Cc1sc2nc3c4ccccc4c(NC[C@@H]4C[N@H+](CC(C)C)CCO4)nn3c(=O)c2c1C ZINC000023881649 556098123 /nfs/dbraw/zinc/09/81/23/556098123.db2.gz DREUVVIXTRXGQP-QGZVFWFLSA-N 1 0 451.596 3.843 50 5 JHBARO C[C@@H]1C[NH+](CCCNc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])C[C@@H](C)O1 ZINC000032899479 556527366 /nfs/dbraw/zinc/52/73/66/556527366.db2.gz KXGLMEUZIPFLBY-HZPDHXFCSA-N 1 0 482.990 3.960 50 5 JHBARO COc1ccc([C@H](CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])[NH+]2CCCC2)cc1 ZINC000008687828 562953588 /nfs/dbraw/zinc/95/35/88/562953588.db2.gz ZTSTZMCJXAIHKT-QHCPKHFHSA-N 1 0 474.583 3.637 50 5 JHBARO O=C(NCCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169677779 569868873 /nfs/dbraw/zinc/86/88/73/569868873.db2.gz QHKGQXMNXMHBNF-VPUSJEBWSA-N 1 0 488.563 3.956 50 5 JHBARO O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5ccc([N+](=O)[O-])cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000252460340 570081177 /nfs/dbraw/zinc/08/11/77/570081177.db2.gz DQSHVYJZUYBCIX-BQINMKFVSA-N 1 0 470.549 3.716 50 5 biogenic JHBARO O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)NCCC[NH+]1CCCCC1 ZINC000009860258 195000604 /nfs/dbraw/zinc/00/06/04/195000604.db2.gz QITREPIIRRJKOG-UHFFFAOYSA-N 1 0 496.619 3.907 50 5 JHBARO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009933523 195025299 /nfs/dbraw/zinc/02/52/99/195025299.db2.gz RNCGOVNUHRFTPE-UHFFFAOYSA-N 1 0 452.433 3.773 50 5 JHBARO COC(=O)c1ccc(C[N+]2(C[C@H](O)COC[C@@H]3COc4ccccc4O3)CCCCCC2)cc1 ZINC000012491579 522055045 /nfs/dbraw/zinc/05/50/45/522055045.db2.gz QLLPLCKTEKUGHB-BJKOFHAPSA-N 1 0 470.586 3.582 50 5 JHBARO CCS(=O)(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000009707949 555432100 /nfs/dbraw/zinc/43/21/00/555432100.db2.gz JVBVTLGDCNSNNH-UHFFFAOYSA-N 1 0 476.580 3.597 50 5 JHBARO COc1ccc(C[NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2cc(OC)cc(OC)c2)cc1 ZINC000020155022 555674977 /nfs/dbraw/zinc/67/49/77/555674977.db2.gz WHNHSGHKNLAUFI-UHFFFAOYSA-N 1 0 494.504 3.601 50 5 JHBARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000012363362 555958929 /nfs/dbraw/zinc/95/89/29/555958929.db2.gz PXDFGROAPVQEFD-UHFFFAOYSA-N 1 0 460.918 3.819 50 5 JHBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+][C@@H]2CCCC[C@H]2C)c(OC)c1 ZINC000015935132 556072899 /nfs/dbraw/zinc/07/28/99/556072899.db2.gz XVZFANJTUJUUPS-DNVCBOLYSA-N 1 0 470.526 3.971 50 5 JHBARO CCOC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000057222904 569594710 /nfs/dbraw/zinc/59/47/10/569594710.db2.gz SPLSEGUEGQBVDE-UHFFFAOYSA-N 1 0 478.505 3.939 50 5 JHBARO C[C@@H]1CCC[C@@H]([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc3c(c2)OCCO3)[C@H]1C ZINC000104770225 569846294 /nfs/dbraw/zinc/84/62/94/569846294.db2.gz MFPSOTNDMWHWMB-GQIGUUNPSA-N 1 0 482.537 3.971 50 5 JHBARO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681843 569870846 /nfs/dbraw/zinc/87/08/46/569870846.db2.gz BKYBYWAMZMEHIU-UPVQGACJSA-N 1 0 454.546 3.759 50 5 JHBARO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000058357707 195378635 /nfs/dbraw/zinc/37/86/35/195378635.db2.gz CIVOIZBTNPSQGP-UPVQGACJSA-N 1 0 464.566 3.701 50 5 JHBARO C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058156796 195367366 /nfs/dbraw/zinc/36/73/66/195367366.db2.gz COAMBSFWKVRRGU-WOJBJXKFSA-N 1 0 469.611 3.531 50 5 JHBARO COC(=O)Cc1c[nH]c2cccc(OC[C@H](O)C[N@H+](Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12 ZINC000008926111 554822291 /nfs/dbraw/zinc/82/22/91/554822291.db2.gz HEMKEGRAIBMAKZ-HXUWFJFHSA-N 1 0 469.538 3.832 50 5 JHBARO Cn1cnnc1Sc1ccc(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)cc1[N+](=O)[O-] ZINC000009127407 554922378 /nfs/dbraw/zinc/92/23/78/554922378.db2.gz LCIIYAOYFLZGTI-UHFFFAOYSA-N 1 0 458.588 3.793 50 5 JHBARO C[C@@H]1CCC[C@@H]([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc3c(c2)OCCO3)[C@@H]1C ZINC000020155174 555675220 /nfs/dbraw/zinc/67/52/20/555675220.db2.gz MFPSOTNDMWHWMB-JXXFODFXSA-N 1 0 482.537 3.971 50 5 JHBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+][C@@H]2CCCC[C@@H]2C)c(OC)c1 ZINC000015935130 556072749 /nfs/dbraw/zinc/07/27/49/556072749.db2.gz XVZFANJTUJUUPS-HNAYVOBHSA-N 1 0 470.526 3.971 50 5 JHBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000057222823 569594708 /nfs/dbraw/zinc/59/47/08/569594708.db2.gz LIPAZFFYNVSOCV-UHFFFAOYSA-N 1 0 474.517 3.956 50 5 JHBARO O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035894865 569723256 /nfs/dbraw/zinc/72/32/56/569723256.db2.gz JPZQCXACZAOJJI-JTHBVZDNSA-N 1 0 454.596 3.621 50 5 JHBARO Cc1cccc2oc3cc(NCCCN4CC[NH2+]CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000101027018 569780023 /nfs/dbraw/zinc/78/00/23/569780023.db2.gz CWYWKNQYLGAXOV-UHFFFAOYSA-N 1 0 468.557 3.957 50 5 JHBARO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NC1CC[NH+](Cc2ccccc2)CC1 ZINC000015207661 555884463 /nfs/dbraw/zinc/88/44/63/555884463.db2.gz ZJAZQGGZUWERBC-UHFFFAOYSA-N 1 0 458.584 3.846 50 5 JHBARO COc1ccccc1[C@H](CNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)[NH+]1CCCCC1 ZINC000068734297 569691882 /nfs/dbraw/zinc/69/18/82/569691882.db2.gz QJMDEGUOGABUFI-NRFANRHFSA-N 1 0 482.537 3.635 50 5 JHBARO COCCN(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000248137579 570075152 /nfs/dbraw/zinc/07/51/52/570075152.db2.gz AMOOICGZBQAIBW-UPVQGACJSA-N 1 0 469.582 3.950 50 5 JHBARO C[C@@H]1CCCC[C@@H]1[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000020155138 555675272 /nfs/dbraw/zinc/67/52/72/555675272.db2.gz OKFOLXXPZFGXGD-BEFAXECRSA-N 1 0 468.510 3.725 50 5 JHBARO O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036619098 569778535 /nfs/dbraw/zinc/77/85/35/569778535.db2.gz RFJAOAGOBFWNGY-UHFFFAOYSA-N 1 0 457.494 3.938 50 5 JHBARO O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169678869 569869324 /nfs/dbraw/zinc/86/93/24/569869324.db2.gz DTPBLVIVJKMDQV-NOZRDPDXSA-N 1 0 476.602 3.878 50 5 JHBARO C[C@@H]1CC[C@H](C)[N@H+]1[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1 ZINC000245225551 570054813 /nfs/dbraw/zinc/05/48/13/570054813.db2.gz XZYJFTCOIUPDHU-OTWHNJEPSA-N 1 0 450.605 3.611 50 5 JHBARO Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCC[NH+](C)C)cc1 ZINC000012197479 526078718 /nfs/dbraw/zinc/07/87/18/526078718.db2.gz OFKYNOGEHLLOPY-PGMHBOJBSA-N 1 0 462.506 3.612 50 5 JHBARO C[C@H]1CCCC[C@@H]1[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000020155140 555675237 /nfs/dbraw/zinc/67/52/37/555675237.db2.gz OKFOLXXPZFGXGD-KXBFYZLASA-N 1 0 468.510 3.725 50 5 JHBARO O=C1C[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000018179905 556299072 /nfs/dbraw/zinc/29/90/72/556299072.db2.gz RFVQKEGBQKRWBU-DEOSSOPVSA-N 1 0 470.529 3.634 50 5 JHBARO O=C(Cc1cccs1)Nc1ccc(N2CCC[N@@H+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc1 ZINC000034681833 569643620 /nfs/dbraw/zinc/64/36/20/569643620.db2.gz LBSVYSOFEYMEBY-UHFFFAOYSA-N 1 0 451.552 3.945 50 5 JHBARO COCCN(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000248137581 570075128 /nfs/dbraw/zinc/07/51/28/570075128.db2.gz AMOOICGZBQAIBW-VWNXMTODSA-N 1 0 469.582 3.950 50 5 JHBARO COc1c2c(c(Br)c3c1C[N@+](C)(Cc1cc(=O)oc4cc(O)ccc14)CC3)OCO2 ZINC000824528211 717191747 /nfs/dbraw/zinc/19/17/47/717191747.db2.gz LRDVDYNNCSLNAR-DEOSSOPVSA-O 1 0 475.315 3.701 50 5 JHBARO Cc1ccc(-c2nn(-c3cc(N4CC[NH2+]CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1C ZINC000009721080 194917403 /nfs/dbraw/zinc/91/74/03/194917403.db2.gz FTNQRMOHYFMJRH-UHFFFAOYSA-N 1 0 455.518 3.987 50 5 JHBARO COc1cc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CC[NH2+]CC2)cc(OC)c1 ZINC000020575044 555830195 /nfs/dbraw/zinc/83/01/95/555830195.db2.gz VXWJUIXGEALGJE-UHFFFAOYSA-N 1 0 451.483 3.517 50 5 JHBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+][C@H]2CCCC[C@H]2C)cc(OC)c1 ZINC000015936866 556074863 /nfs/dbraw/zinc/07/48/63/556074863.db2.gz MGVZWCKFQJBSEW-VFNWGFHPSA-N 1 0 470.526 3.971 50 5 JHBARO Cc1sc2nc3c4ccccc4c(NC[C@H]4C[N@H+](CC(C)C)CCO4)nn3c(=O)c2c1C ZINC000023881645 556098148 /nfs/dbraw/zinc/09/81/48/556098148.db2.gz DREUVVIXTRXGQP-KRWDZBQOSA-N 1 0 451.596 3.843 50 5 JHBARO C[N@H+](Cc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000060100470 569608398 /nfs/dbraw/zinc/60/83/98/569608398.db2.gz FIAMPLZKTHXWEO-UHFFFAOYSA-N 1 0 457.474 3.899 50 5 JHBARO CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894712 569723021 /nfs/dbraw/zinc/72/30/21/569723021.db2.gz VQUZJPOQIZJRFT-JTHBVZDNSA-N 1 0 456.974 3.884 50 5 JHBARO O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12 ZINC000169681786 569870850 /nfs/dbraw/zinc/87/08/50/569870850.db2.gz XDVBUQZPVWDLFD-VWNXMTODSA-N 1 0 452.530 3.656 50 5 JHBARO C[C@H]1CCCC[C@H]1[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000020155144 555675309 /nfs/dbraw/zinc/67/53/09/555675309.db2.gz OKFOLXXPZFGXGD-HNAYVOBHSA-N 1 0 468.510 3.725 50 5 JHBARO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000106531757 569854330 /nfs/dbraw/zinc/85/43/30/569854330.db2.gz CIVOIZBTNPSQGP-LADGPHEKSA-N 1 0 464.566 3.701 50 5 JHBARO C[NH+](C)CCN(Cc1ccccc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1[N+](=O)[O-] ZINC000245343511 570067355 /nfs/dbraw/zinc/06/73/55/570067355.db2.gz QQPPRBXHGATKNV-NHCUHLMSSA-N 1 0 450.539 3.843 50 5 JHBARO O=C1C[C@@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000096299674 130053107 /nfs/dbraw/zinc/05/31/07/130053107.db2.gz RFVQKEGBQKRWBU-XMMPIXPASA-N 1 0 470.529 3.634 50 5 JHBARO CCC(CC)[NH+]1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1 ZINC000012474172 521563752 /nfs/dbraw/zinc/56/37/52/521563752.db2.gz FLBKCIODNUDDOO-UHFFFAOYSA-N 1 0 453.518 3.739 50 5 JHBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+][C@H]2CCCC[C@@H]2C)c(OC)c1 ZINC000015935131 556072878 /nfs/dbraw/zinc/07/28/78/556072878.db2.gz XVZFANJTUJUUPS-KXBFYZLASA-N 1 0 470.526 3.971 50 5 JHBARO C[C@@H]1C[N@@H+](CCCNc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000032899480 556527394 /nfs/dbraw/zinc/52/73/94/556527394.db2.gz KXGLMEUZIPFLBY-IYBDPMFKSA-N 1 0 482.990 3.960 50 5 JHBARO C[C@@H]1CC[C@@H](C)[NH+]1[C@@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1 ZINC000040149310 569818845 /nfs/dbraw/zinc/81/88/45/569818845.db2.gz XZYJFTCOIUPDHU-GUDVDZBRSA-N 1 0 450.605 3.611 50 5 JHBARO Cc1c(NC(=O)CC[NH+]2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cccc1[N+](=O)[O-] ZINC000040149613 569819278 /nfs/dbraw/zinc/81/92/78/569819278.db2.gz VDEIEGYFNZMWNG-UHFFFAOYSA-N 1 0 490.358 3.740 50 5 JHBARO COC(=O)c1ccc(C[N+]2(C[C@@H](O)COC[C@@H]3COc4ccccc4O3)CCCCCC2)cc1 ZINC000012491570 522054481 /nfs/dbraw/zinc/05/44/81/522054481.db2.gz QLLPLCKTEKUGHB-DNQXCXABSA-N 1 0 470.586 3.582 50 5 JHBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]CCc2ccccc2)cc(OC)c1 ZINC000020155064 555675007 /nfs/dbraw/zinc/67/50/07/555675007.db2.gz MGOAVLXRACLNLS-UHFFFAOYSA-N 1 0 478.505 3.635 50 5 JHBARO CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]CCc2ccccc2)cc1 ZINC000020155067 555675033 /nfs/dbraw/zinc/67/50/33/555675033.db2.gz HLILTOSPCYSLOB-UHFFFAOYSA-N 1 0 490.516 3.795 50 5 JHBARO CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]Cc2ccc(F)cc2)cc1 ZINC000020155134 555675292 /nfs/dbraw/zinc/67/52/92/555675292.db2.gz FPGYMHCXZFIAJB-UHFFFAOYSA-N 1 0 494.479 3.891 50 5 JHBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000057238689 569594888 /nfs/dbraw/zinc/59/48/88/569594888.db2.gz NHCVAPFYTFZFSR-UHFFFAOYSA-N 1 0 464.478 3.549 50 5 JHBARO O=[N+]([O-])c1ccc(OC[C@@H](O)C[N@@H+]2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 ZINC000001023762 194004707 /nfs/dbraw/zinc/00/47/07/194004707.db2.gz IOMCDXVULWOIFV-KRWDZBQOSA-N 1 0 462.959 3.810 50 5 JHBARO Cc1nn(Cc2ccc(C(=O)N3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)o2)c(C)c1[N+](=O)[O-] ZINC000008455201 569591580 /nfs/dbraw/zinc/59/15/80/569591580.db2.gz CFIIMXZIRCGVDN-UHFFFAOYSA-N 1 0 467.570 3.776 50 5 JHBARO COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CC[N@H+](Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100011067 569751407 /nfs/dbraw/zinc/75/14/07/569751407.db2.gz VXMOONUMYLCFJD-DHLKQENFSA-N 1 0 491.544 3.820 50 5 world JHBARO O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCCCN3CC[NH2+]CC3)c12 ZINC000101028818 569779989 /nfs/dbraw/zinc/77/99/89/569779989.db2.gz ZKMIVOLXJXJFTC-UHFFFAOYSA-N 1 0 454.530 3.648 50 5 JHBARO O=C1C[C@@H]2OCC=C3C[N@@+]4(Cc5ccc([N+](=O)[O-])cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000252460341 570081233 /nfs/dbraw/zinc/08/12/33/570081233.db2.gz DQSHVYJZUYBCIX-BVHOIRNDSA-N 1 0 470.549 3.716 50 5 biogenic JHBARO COc1c2occc2c(OC)c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c1O ZINC000001820609 194146183 /nfs/dbraw/zinc/14/61/83/194146183.db2.gz XTRKZMFPKIQAIJ-HNNXBMFYSA-O 1 0 470.498 3.840 50 5 biogenic JHBARO CC1CCN(S(=O)(=O)c2ccc(N3CCC[N@H+](Cc4ccccc4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000009913980 195022559 /nfs/dbraw/zinc/02/25/59/195022559.db2.gz CWFGIGFYOHMSBY-UHFFFAOYSA-N 1 0 472.611 3.728 50 5 JHBARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C(C)C)CC1 ZINC000020608863 195182346 /nfs/dbraw/zinc/18/23/46/195182346.db2.gz ZLBPOLNZLFWJIQ-UHFFFAOYSA-N 1 0 480.569 3.680 50 5 JHBARO CCCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020678024 195203089 /nfs/dbraw/zinc/20/30/89/195203089.db2.gz WIGPAEVYLQOFBK-UHFFFAOYSA-N 1 0 450.543 3.744 50 5 JHBARO C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058156794 195367540 /nfs/dbraw/zinc/36/75/40/195367540.db2.gz COAMBSFWKVRRGU-VQTJNVASSA-N 1 0 469.611 3.531 50 5 JHBARO C[C@@H](CN1CC[NH+](Cc2ccccc2)CC1)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1 ZINC000020413834 524619789 /nfs/dbraw/zinc/61/97/89/524619789.db2.gz AYZSLGVHDIBBNE-NRFANRHFSA-N 1 0 459.550 3.843 50 5 JHBARO O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CC[NH+](Cc3ccccc3)CC2)n1-c1ccccc1F ZINC000020155103 555674968 /nfs/dbraw/zinc/67/49/68/555674968.db2.gz SYKZXJCHIUYCTL-UHFFFAOYSA-N 1 0 473.508 3.751 50 5 JHBARO COc1cccc(-n2c(CN3CC[NH+](Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000008682880 562951608 /nfs/dbraw/zinc/95/16/08/562951608.db2.gz AVGLCTPONXJEHU-UHFFFAOYSA-N 1 0 485.544 3.620 50 5 JHBARO Cn1nccc1[C@@H]1CCC[N+](Cc2cnn(-c3ccccc3)n2)(Cc2cnn(-c3ccccc3)n2)C1 ZINC000065502794 569675635 /nfs/dbraw/zinc/67/56/35/569675635.db2.gz NLHXMSJODGYXAI-JOCHJYFZSA-N 1 0 480.600 3.676 50 5 JHBARO O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CC[C@@H]([NH+]2CCCC2)C1 ZINC000071874897 569699171 /nfs/dbraw/zinc/69/91/71/569699171.db2.gz IOYWENPZCOFSFK-OAHLLOKOSA-N 1 0 450.948 3.724 50 5 JHBARO C[C@@H]1CC[C@@H](C)[NH+]1[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1 ZINC000245225552 570054756 /nfs/dbraw/zinc/05/47/56/570054756.db2.gz XZYJFTCOIUPDHU-QRVBRYPASA-N 1 0 450.605 3.611 50 5 JHBARO COC(=O)Cc1c[nH]c2cccc(OC[C@@H](O)C[N@H+](Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12 ZINC000001314340 194083737 /nfs/dbraw/zinc/08/37/37/194083737.db2.gz HEMKEGRAIBMAKZ-FQEVSTJZSA-N 1 0 469.538 3.832 50 5 JHBARO CCOC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000003405754 194313617 /nfs/dbraw/zinc/31/36/17/194313617.db2.gz VFEDLTHSLNBKCL-UHFFFAOYSA-N 1 0 489.550 3.788 50 5 JHBARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12 ZINC000009860263 195000560 /nfs/dbraw/zinc/00/05/60/195000560.db2.gz FSSSAJAPGPVFJR-HXUWFJFHSA-N 1 0 496.619 3.906 50 5 JHBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000009908005 195018697 /nfs/dbraw/zinc/01/86/97/195018697.db2.gz MPTYKUZFOGHRCB-UHFFFAOYSA-N 1 0 495.580 3.766 50 5 JHBARO CCCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000020678029 195202979 /nfs/dbraw/zinc/20/29/79/195202979.db2.gz ODZIFFPSKZFXGW-UHFFFAOYSA-N 1 0 450.543 3.744 50 5 JHBARO CCOc1ccc(Nc2nc(NC[C@H](c3ccccc3OC)[NH+](C)C)nc(N)c2[N+](=O)[O-])cc1 ZINC000035681946 521139937 /nfs/dbraw/zinc/13/99/37/521139937.db2.gz NNQVRDZVVGNVHO-GOSISDBHSA-N 1 0 467.530 3.833 50 5 JHBARO COC(=O)c1ccc(C[N+]2(C[C@H](O)COC[C@H]3COc4ccccc4O3)CCCCCC2)cc1 ZINC000012491599 522053342 /nfs/dbraw/zinc/05/33/42/522053342.db2.gz QLLPLCKTEKUGHB-ZEQRLZLVSA-N 1 0 470.586 3.582 50 5 JHBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000057222820 569594810 /nfs/dbraw/zinc/59/48/10/569594810.db2.gz PMSKKIJPMHULCI-UHFFFAOYSA-N 1 0 474.517 3.956 50 5 JHBARO O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CC[C@H]([NH+]2CCCC2)C1 ZINC000071874894 569699150 /nfs/dbraw/zinc/69/91/50/569699150.db2.gz IOYWENPZCOFSFK-HNNXBMFYSA-N 1 0 450.948 3.724 50 5 JHBARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C(C)C)CC1 ZINC000020608872 195182355 /nfs/dbraw/zinc/18/23/55/195182355.db2.gz IZWVJLLGQRJQOU-UHFFFAOYSA-N 1 0 450.543 3.915 50 5 JHBARO C[NH+](C)CCN(Cc1ccccc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1[N+](=O)[O-] ZINC000020738869 195214284 /nfs/dbraw/zinc/21/42/84/195214284.db2.gz QQPPRBXHGATKNV-OYRHEFFESA-N 1 0 450.539 3.843 50 5 JHBARO C[NH+]1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c2)CC1 ZINC000008809697 554688999 /nfs/dbraw/zinc/68/89/99/554688999.db2.gz LEWHGNBHEWOUBE-UHFFFAOYSA-N 1 0 459.481 3.852 50 5 JHBARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2nc3ccc(Cl)cc3c(=O)n2c1 ZINC000009475130 555257247 /nfs/dbraw/zinc/25/72/47/555257247.db2.gz NFJRSBLAQUCBNC-UHFFFAOYSA-N 1 0 493.970 3.582 50 5 JHBARO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(C[NH+](C)C)cc3)cc2)cc1[N+](=O)[O-] ZINC000015171758 555881769 /nfs/dbraw/zinc/88/17/69/555881769.db2.gz ASBRCOJANIXWJH-UHFFFAOYSA-N 1 0 482.562 3.696 50 5 JHBARO Cc1nn(Cc2ccc(C(=O)NCCC[N@H+]3CCN(C)C[C@@H]3c3ccccc3)cc2)c(C)c1[N+](=O)[O-] ZINC000030000463 556362103 /nfs/dbraw/zinc/36/21/03/556362103.db2.gz VDBHKUQBZQHXJM-RUZDIDTESA-N 1 0 490.608 3.565 50 5 JHBARO O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)c2)CC1 ZINC000055560063 569592095 /nfs/dbraw/zinc/59/20/95/569592095.db2.gz NQACVDRNRFFMIG-UHFFFAOYSA-N 1 0 485.588 3.879 50 5 JHBARO CC[C@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000036340248 569763703 /nfs/dbraw/zinc/76/37/03/569763703.db2.gz KFYZYYFGLUVTGA-QHCPKHFHSA-N 1 0 461.566 3.844 50 5 JHBARO CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677770 569868909 /nfs/dbraw/zinc/86/89/09/569868909.db2.gz VQUZJPOQIZJRFT-GMAHTHKFSA-N 1 0 456.974 3.884 50 5 JHBARO COc1ccc(-n2ncc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2C2CC[NH2+]CC2)cc1 ZINC000020941074 195255646 /nfs/dbraw/zinc/25/56/46/195255646.db2.gz FFKVJXJZICMWAL-UHFFFAOYSA-N 1 0 451.483 3.517 50 5 JHBARO O=[N+]([O-])c1ccc(OC[C@H](O)C[N@@H+]2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 ZINC000008616609 527372616 /nfs/dbraw/zinc/37/26/16/527372616.db2.gz IOMCDXVULWOIFV-QGZVFWFLSA-N 1 0 462.959 3.810 50 5 JHBARO COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CC[N@H+](Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000598360 553711053 /nfs/dbraw/zinc/71/10/53/553711053.db2.gz VXMOONUMYLCFJD-RCZVLFRGSA-N 1 0 491.544 3.820 50 5 in-vitro JHBARO COc1c2c(cc3c1[C@@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N+](C)(C)CC3)OCO2 ZINC000008817782 554700973 /nfs/dbraw/zinc/70/09/73/554700973.db2.gz HSJIUIGRAVQVEZ-DEOSSOPVSA-N 1 0 470.553 3.770 50 5 biogenic JHBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000010059894 555611108 /nfs/dbraw/zinc/61/11/08/555611108.db2.gz JRJBSWVTGHZBSM-WEVVVXLNSA-N 1 0 472.929 3.829 50 5 JHBARO COc1ccc(CC[NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)cc1OC ZINC000020155001 555674754 /nfs/dbraw/zinc/67/47/54/555674754.db2.gz QKPITHYICVXJQL-UHFFFAOYSA-N 1 0 496.495 3.774 50 5 JHBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]Cc2ccc(F)cc2)cc(OC)c1 ZINC000020155132 555675341 /nfs/dbraw/zinc/67/53/41/555675341.db2.gz NILJQXMBROFHCX-UHFFFAOYSA-N 1 0 482.468 3.732 50 5 JHBARO Cc1ccc2oc3cc(NCCCN4CC[NH2+]CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000101037727 569780269 /nfs/dbraw/zinc/78/02/69/569780269.db2.gz CUUHEYSNMNRDHL-UHFFFAOYSA-N 1 0 468.557 3.957 50 5 JHBARO C[C@@H]1CCC[C@H]([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc3c(c2)OCCO3)[C@H]1C ZINC000104770229 569846284 /nfs/dbraw/zinc/84/62/84/569846284.db2.gz MFPSOTNDMWHWMB-GUXCAODWSA-N 1 0 482.537 3.971 50 5 JHBARO C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O ZINC000003814435 194361686 /nfs/dbraw/zinc/36/16/86/194361686.db2.gz PBCZSGKMGDDXIJ-HQCWYSJUSA-N 1 0 482.540 3.845 50 5 investigational JHBARO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@H]1[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000058357706 195378645 /nfs/dbraw/zinc/37/86/45/195378645.db2.gz CIVOIZBTNPSQGP-VWNXMTODSA-N 1 0 464.566 3.701 50 5 JHBARO CC[NH+](CC)CCCNC(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000002811549 520617820 /nfs/dbraw/zinc/61/78/20/520617820.db2.gz SQKJUCMITUMTIB-UHFFFAOYSA-N 1 0 464.448 3.785 50 5 JHBARO CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]C2CCCCC2)cc1 ZINC000020155198 555675246 /nfs/dbraw/zinc/67/52/46/555675246.db2.gz MQAPSOFIBUIRRW-UHFFFAOYSA-N 1 0 468.510 3.885 50 5 JHBARO COc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])[NH+]2CCCC2)cc1 ZINC000008687827 562953595 /nfs/dbraw/zinc/95/35/95/562953595.db2.gz ZTSTZMCJXAIHKT-HSZRJFAPSA-N 1 0 474.583 3.637 50 5 JHBARO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cccc4ccccc43)CC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000069929643 569693924 /nfs/dbraw/zinc/69/39/24/569693924.db2.gz UBVQNICEPKGQMY-UHFFFAOYSA-N 1 0 480.590 3.855 50 5 JHBARO COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CC[N@H+](Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100011071 569751395 /nfs/dbraw/zinc/75/13/95/569751395.db2.gz VXMOONUMYLCFJD-WIOPSUGQSA-N 1 0 491.544 3.820 50 5 JHBARO CCOC(=O)c1cc(CC)sc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](CC)CC1 ZINC000006134723 554506538 /nfs/dbraw/zinc/50/65/38/554506538.db2.gz LNJHQRVTJGHYFR-UHFFFAOYSA-N 1 0 460.556 3.790 50 5 JHBARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1 ZINC000009475136 555257236 /nfs/dbraw/zinc/25/72/36/555257236.db2.gz UGLHECQDDDEFHB-UHFFFAOYSA-N 1 0 493.970 3.582 50 5 JHBARO O=C(COc1ccccc1)Nc1ccc(N2CCC[N@@H+](Cc3ccccc3[N+](=O)[O-])CC2)nc1 ZINC000034681982 569643754 /nfs/dbraw/zinc/64/37/54/569643754.db2.gz KNORPANIGADYHJ-UHFFFAOYSA-N 1 0 461.522 3.720 50 5 JHBARO Cc1nc(-c2ccccc2)nc(N2CC[NH+](CC(C)(C)O)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000036316564 569763258 /nfs/dbraw/zinc/76/32/58/569763258.db2.gz OWGQMRDJJJIHKQ-UHFFFAOYSA-N 1 0 461.566 3.844 50 5 JHBARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009957506 195037062 /nfs/dbraw/zinc/03/70/62/195037062.db2.gz KLGRPPMKDXJOTQ-NRFANRHFSA-N 1 0 485.518 3.522 50 5 JHBARO [NH3+]CCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000009554143 555350595 /nfs/dbraw/zinc/35/05/95/555350595.db2.gz TYPDDCXRUYCGAY-UHFFFAOYSA-N 1 0 483.373 3.936 50 5 JHBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]CCc2ccccc2)c(OC)c1 ZINC000020155062 555675039 /nfs/dbraw/zinc/67/50/39/555675039.db2.gz SKWNBUPQNIQHMT-UHFFFAOYSA-N 1 0 478.505 3.635 50 5 JHBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]CCc2ccc(C)cc2)cc(OC)c1 ZINC000020155090 555675050 /nfs/dbraw/zinc/67/50/50/555675050.db2.gz YFCMJTUBYVVDLH-UHFFFAOYSA-N 1 0 492.532 3.944 50 5 JHBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+][C@@H]2CCCC[C@@H]2C)cc(OC)c1 ZINC000015936863 556074820 /nfs/dbraw/zinc/07/48/20/556074820.db2.gz MGVZWCKFQJBSEW-YCRPNKLZSA-N 1 0 470.526 3.971 50 5 JHBARO C[NH+](C)CCCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000013124345 556340102 /nfs/dbraw/zinc/34/01/02/556340102.db2.gz TWRPZXXICFBNEP-OQKWZONESA-N 1 0 462.506 3.694 50 5 JHBARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000057222664 569594770 /nfs/dbraw/zinc/59/47/70/569594770.db2.gz KLBLBYJVEAKAQW-UHFFFAOYSA-N 1 0 474.517 3.956 50 5 JHBARO O=C(COc1ccccc1)Nc1ccc(N2CCC[N@@H+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc1 ZINC000034681981 569643748 /nfs/dbraw/zinc/64/37/48/569643748.db2.gz NQLVYDDXSNEOCG-UHFFFAOYSA-N 1 0 461.522 3.720 50 5 JHBARO CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CC[NH+](C)CC1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034831204 569664067 /nfs/dbraw/zinc/66/40/67/569664067.db2.gz GXFANVWQLGSAGJ-UHFFFAOYSA-N 1 0 476.581 3.893 50 5 JHBARO [NH3+]CCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000009113803 194533521 /nfs/dbraw/zinc/53/35/21/194533521.db2.gz TWDFDVIVXTVFIZ-UHFFFAOYSA-N 1 0 469.346 3.546 50 5 JHBARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009957511 195037044 /nfs/dbraw/zinc/03/70/44/195037044.db2.gz KLGRPPMKDXJOTQ-OAQYLSRUSA-N 1 0 485.518 3.522 50 5 JHBARO COc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CC[NH2+]CC2)cc1OC ZINC000020941101 195255582 /nfs/dbraw/zinc/25/55/82/195255582.db2.gz LMIVEZURNWCEGT-UHFFFAOYSA-N 1 0 451.483 3.517 50 5 JHBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+][C@H]2CCCC[C@@H]2C)cc(OC)c1 ZINC000015936864 556074829 /nfs/dbraw/zinc/07/48/29/556074829.db2.gz MGVZWCKFQJBSEW-BTYIYWSLSA-N 1 0 470.526 3.971 50 5 JHBARO Cc1sc2ncnc(Sc3ccc(S(=O)(=O)NCCC[NH+](C)C)cc3[N+](=O)[O-])c2c1C ZINC000016044660 556124954 /nfs/dbraw/zinc/12/49/54/556124954.db2.gz IYSNOGDOKYVLLT-UHFFFAOYSA-N 1 0 481.625 3.598 50 5 JHBARO C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O ZINC000033901069 563111234 /nfs/dbraw/zinc/11/12/34/563111234.db2.gz PBCZSGKMGDDXIJ-KRUBCLEUSA-N 1 0 482.540 3.845 50 5 biogenic,in-man JHBARO Cn1nccc1[C@H]1CCC[N+](Cc2cnn(-c3ccccc3)n2)(Cc2cnn(-c3ccccc3)n2)C1 ZINC000065502801 569675623 /nfs/dbraw/zinc/67/56/23/569675623.db2.gz NLHXMSJODGYXAI-QFIPXVFZSA-N 1 0 480.600 3.676 50 5 JHBARO COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000084400879 569709071 /nfs/dbraw/zinc/70/90/71/569709071.db2.gz ZBBHBTPTTSWHBA-DEOSSOPVSA-N 1 0 479.533 3.678 50 5 aggregator,fda JHBARO O=C(NCC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035870358 569718212 /nfs/dbraw/zinc/71/82/12/569718212.db2.gz ARYUPWCNNZPFLO-GMAHTHKFSA-N 1 0 454.958 3.638 50 5 JHBARO CC[C@@H](O)C[NH+]1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000036340249 569763674 /nfs/dbraw/zinc/76/36/74/569763674.db2.gz KFYZYYFGLUVTGA-HSZRJFAPSA-N 1 0 461.566 3.844 50 5 JHBARO CC[NH+](CC)CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC ZINC000040158385 569822069 /nfs/dbraw/zinc/82/20/69/569822069.db2.gz NGESITDKLXWPKD-UHFFFAOYSA-N 1 0 486.388 3.903 50 5 JHBARO O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1 ZINC000229943950 570042624 /nfs/dbraw/zinc/04/26/24/570042624.db2.gz CBFSPFZKZDRLMV-WDJPJFJCSA-N 1 0 453.495 3.630 50 5 JHBARO CCC(CC)[NH+]1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(OC)c2)CC1 ZINC000016285890 521563528 /nfs/dbraw/zinc/56/35/28/521563528.db2.gz JFAZKMBUBCCYCO-UHFFFAOYSA-N 1 0 483.569 3.600 50 5 JHBARO COc1ccccc1[C@@H](CNc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])[NH+]1CCCC1 ZINC000015128625 555879218 /nfs/dbraw/zinc/87/92/18/555879218.db2.gz PJLLTNRVOQXQQL-OAQYLSRUSA-N 1 0 462.572 3.539 50 5 JHBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+][C@@H]2CCCC[C@H]2C)cc(OC)c1 ZINC000015936865 556074872 /nfs/dbraw/zinc/07/48/72/556074872.db2.gz MGVZWCKFQJBSEW-QVKFZJNVSA-N 1 0 470.526 3.971 50 5 JHBARO Cc1nn(Cc2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3C)cc2)c(C)c1[N+](=O)[O-] ZINC000025915960 556238810 /nfs/dbraw/zinc/23/88/10/556238810.db2.gz TWMSOJVVAKBKBI-UHFFFAOYSA-N 1 0 462.554 3.769 50 5 JHBARO COc1ccccc1[C@@H](CNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)[NH+]1CCCCC1 ZINC000068734295 569691899 /nfs/dbraw/zinc/69/18/99/569691899.db2.gz QJMDEGUOGABUFI-OAQYLSRUSA-N 1 0 482.537 3.635 50 5 JHBARO O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035871027 569718446 /nfs/dbraw/zinc/71/84/46/569718446.db2.gz XDVBUQZPVWDLFD-LADGPHEKSA-N 1 0 452.530 3.656 50 5 JHBARO O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000035894516 569723007 /nfs/dbraw/zinc/72/30/07/569723007.db2.gz DTPBLVIVJKMDQV-ZCYQVOJMSA-N 1 0 476.602 3.878 50 5 JHBARO C[NH+](C)CCCNC(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 ZINC000004497997 194391117 /nfs/dbraw/zinc/39/11/17/194391117.db2.gz PKJSSSRJJJWVKY-OQKWZONESA-N 1 0 462.506 3.694 50 5 JHBARO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@H](O)Cn3c4ccccc4c4ccccc43)CC2)c([N+](=O)[O-])c1 ZINC000019949885 555566567 /nfs/dbraw/zinc/56/65/67/555566567.db2.gz UKLVMIYKBPGFCX-IBGZPJMESA-N 1 0 475.505 3.794 50 5 JHBARO COc1ccc(C[NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)cc1 ZINC000020155024 555674894 /nfs/dbraw/zinc/67/48/94/555674894.db2.gz WEHQVWLTKYNXHS-UHFFFAOYSA-N 1 0 452.442 3.723 50 5 JHBARO Cc1ccc(-n2ncc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C2CC[NH2+]CC2)cc1C ZINC000020575039 555829783 /nfs/dbraw/zinc/82/97/83/555829783.db2.gz CMVLCOVQJGIEJB-UHFFFAOYSA-N 1 0 488.592 3.827 50 5 JHBARO COc1ccc([C@@H](CNc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])[NH+]2CCCC2)cc1 ZINC000023744541 556087105 /nfs/dbraw/zinc/08/71/05/556087105.db2.gz RKBTVPBRXWYFRY-JOCHJYFZSA-N 1 0 462.572 3.539 50 5 JHBARO COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CC[N@H+](Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026569563 556257133 /nfs/dbraw/zinc/25/71/33/556257133.db2.gz VXMOONUMYLCFJD-RDGATRHJSA-N 1 0 491.544 3.820 50 5 in-vitro JHBARO COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N@H+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019796087 556373921 /nfs/dbraw/zinc/37/39/21/556373921.db2.gz ZBBHBTPTTSWHBA-XMMPIXPASA-N 1 0 479.533 3.678 50 5 aggregator,fda JHBARO O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1 ZINC000001569719 194128373 /nfs/dbraw/zinc/12/83/73/194128373.db2.gz YCMNFTXISHKEBZ-UHFFFAOYSA-N 1 0 470.250 3.724 50 5 in-vitro JHBARO CC(C)C[NH+](CC(C)C)C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002205653 194158067 /nfs/dbraw/zinc/15/80/67/194158067.db2.gz PXIYBXVBWJIZLO-NRFANRHFSA-N 1 0 463.600 3.765 50 5 JHBARO Cc1ccc(S(=O)(=O)Oc2ccc3oc4cccc(NCC[NH+](C)C)c4c(=O)c3c2)cc1 ZINC000005486759 525625007 /nfs/dbraw/zinc/62/50/07/525625007.db2.gz FGZKSRRBULAADD-UHFFFAOYSA-N 1 0 452.532 3.996 50 5 JHBARO C[C@@H]1CCC[C@H]([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc3c(c2)OCCO3)[C@@H]1C ZINC000020155179 555675265 /nfs/dbraw/zinc/67/52/65/555675265.db2.gz MFPSOTNDMWHWMB-QINHECLXSA-N 1 0 482.537 3.971 50 5 JHBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]C2CCCCC2)cc(OC)c1 ZINC000015936875 556074949 /nfs/dbraw/zinc/07/49/49/556074949.db2.gz IXUVGKUYTXPOOZ-UHFFFAOYSA-N 1 0 456.499 3.725 50 5 JHBARO COCCN(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(OC)c1)C(=O)C(C)C ZINC000034740362 569655438 /nfs/dbraw/zinc/65/54/38/569655438.db2.gz AMOOICGZBQAIBW-LADGPHEKSA-N 1 0 469.582 3.950 50 5 JHBARO C[C@@H]1CC[C@H](C)[N@H+]1[C@@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1 ZINC000040149308 569818830 /nfs/dbraw/zinc/81/88/30/569818830.db2.gz XZYJFTCOIUPDHU-CEXWTWQISA-N 1 0 450.605 3.611 50 5 JHBARO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000106531759 569854306 /nfs/dbraw/zinc/85/43/06/569854306.db2.gz CIVOIZBTNPSQGP-ISKFKSNPSA-N 1 0 464.566 3.701 50 5 JHBARO COc1c2c(c(Br)c3c1C[N@@+](C)(Cc1cc(=O)oc4cc(O)ccc14)CC3)OCO2 ZINC000824528212 717191970 /nfs/dbraw/zinc/19/19/70/717191970.db2.gz LRDVDYNNCSLNAR-XMMPIXPASA-O 1 0 475.315 3.701 50 5 JHBARO CC[NH+](CC)CCCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12 ZINC000009860254 195000607 /nfs/dbraw/zinc/00/06/07/195000607.db2.gz WIRYGYYNZWKBOE-UHFFFAOYSA-N 1 0 484.608 3.763 50 5 JHBARO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000096457219 130086019 /nfs/dbraw/zinc/08/60/19/130086019.db2.gz BKYBYWAMZMEHIU-LADGPHEKSA-N 1 0 454.546 3.759 50 5 JHBARO C[C@H](CN1CC[NH+](Cc2ccccc2)CC1)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1 ZINC000020413837 524345512 /nfs/dbraw/zinc/34/55/12/524345512.db2.gz AYZSLGVHDIBBNE-OAQYLSRUSA-N 1 0 459.550 3.843 50 5 JHBARO O=C(C[NH2+]C1(c2cccc(Br)c2)CCOCC1)N1CCc2cc([N+](=O)[O-])ccc21 ZINC000072273025 569701477 /nfs/dbraw/zinc/70/14/77/569701477.db2.gz CPOLEJAJUYZGPO-UHFFFAOYSA-N 1 0 460.328 3.542 50 5 JHBARO O=C(NCCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035870396 569718372 /nfs/dbraw/zinc/71/83/72/569718372.db2.gz QHKGQXMNXMHBNF-XNMGPUDCSA-N 1 0 488.563 3.956 50 5 JHBARO O=C(NCCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035870397 569718378 /nfs/dbraw/zinc/71/83/78/569718378.db2.gz QHKGQXMNXMHBNF-AHKZPQOWSA-N 1 0 488.563 3.956 50 5 JHBARO CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894710 569723075 /nfs/dbraw/zinc/72/30/75/569723075.db2.gz VQUZJPOQIZJRFT-FYYLOGMGSA-N 1 0 456.974 3.884 50 5 JHBARO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000009908037 195019020 /nfs/dbraw/zinc/01/90/20/195019020.db2.gz JBXXQZKXCPEJMG-DHZHZOJOSA-N 1 0 452.511 3.565 50 5 JHBARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3n2C(C)C)CC1 ZINC000020608876 195182223 /nfs/dbraw/zinc/18/22/23/195182223.db2.gz DLWLFYGZUFBKCG-UHFFFAOYSA-N 1 0 450.543 3.915 50 5 JHBARO CCCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000020678034 195202992 /nfs/dbraw/zinc/20/29/92/195202992.db2.gz UQAMEJBBFPRQAY-UHFFFAOYSA-N 1 0 450.543 3.744 50 5 JHBARO CC(C)N1C(=O)CC2(CC[N+](C)(CCOC(=O)C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000000702166 553761159 /nfs/dbraw/zinc/76/11/59/553761159.db2.gz FGPWVMNPNQJWFT-UHFFFAOYSA-N 1 0 463.598 3.756 50 5 JHBARO Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCC[NH+](C)C)cc1 ZINC000002677478 554280518 /nfs/dbraw/zinc/28/05/18/554280518.db2.gz OFKYNOGEHLLOPY-LTGZKZEYSA-N 1 0 462.506 3.612 50 5 JHBARO Cc1cccc2oc3cc(NCCC[N@H+](C)CCO)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 ZINC000009462114 555230915 /nfs/dbraw/zinc/23/09/15/555230915.db2.gz FTOGEAMRVWXYEE-UHFFFAOYSA-N 1 0 457.530 3.975 50 5 JHBARO C[C@@H]1CCCC[C@H]1[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000020155142 555675250 /nfs/dbraw/zinc/67/52/50/555675250.db2.gz OKFOLXXPZFGXGD-DNVCBOLYSA-N 1 0 468.510 3.725 50 5 JHBARO O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12 ZINC000035871025 569718475 /nfs/dbraw/zinc/71/84/75/569718475.db2.gz XDVBUQZPVWDLFD-ISKFKSNPSA-N 1 0 452.530 3.656 50 5 JHBARO CC(C)C[NH+](CC(C)C)C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002205654 194158030 /nfs/dbraw/zinc/15/80/30/194158030.db2.gz PXIYBXVBWJIZLO-OAQYLSRUSA-N 1 0 463.600 3.765 50 5 JHBARO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000096457218 130085991 /nfs/dbraw/zinc/08/59/91/130085991.db2.gz BKYBYWAMZMEHIU-ISKFKSNPSA-N 1 0 454.546 3.759 50 5 JHBARO C[NH+](C)CCCNC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 ZINC000002461541 524055523 /nfs/dbraw/zinc/05/55/23/524055523.db2.gz PKJSSSRJJJWVKY-XLNRJJMWSA-N 1 0 462.506 3.694 50 5 JHBARO COc1c2c(cc3c1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N+](C)(C)CC3)OCO2 ZINC000008817781 554700829 /nfs/dbraw/zinc/70/08/29/554700829.db2.gz HSJIUIGRAVQVEZ-XMMPIXPASA-N 1 0 470.553 3.770 50 5 biogenic JHBARO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@@H](O)Cn3c4ccccc4c4ccccc43)CC2)c([N+](=O)[O-])c1 ZINC000019949890 555566612 /nfs/dbraw/zinc/56/66/12/555566612.db2.gz UKLVMIYKBPGFCX-LJQANCHMSA-N 1 0 475.505 3.794 50 5 JHBARO CC[NH+]1CCN(c2ccc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2C)CC1 ZINC000011323868 555772595 /nfs/dbraw/zinc/77/25/95/555772595.db2.gz CAHBNYAUFAGAMZ-UHFFFAOYSA-N 1 0 451.571 3.900 50 5 JHBARO COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1 ZINC000008687381 562953357 /nfs/dbraw/zinc/95/33/57/562953357.db2.gz SZICYTQLNSXHIM-OAQYLSRUSA-N 1 0 493.626 3.774 50 5 JHBARO O=C(NCC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169678725 569869281 /nfs/dbraw/zinc/86/92/81/569869281.db2.gz ARYUPWCNNZPFLO-GGAORHGYSA-N 1 0 454.958 3.638 50 5 JHBARO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681842 569870808 /nfs/dbraw/zinc/87/08/08/569870808.db2.gz BKYBYWAMZMEHIU-VWNXMTODSA-N 1 0 454.546 3.759 50 5 JHBARO COc1c2occc2c(OC)c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c1O ZINC000001820608 194146079 /nfs/dbraw/zinc/14/60/79/194146079.db2.gz XTRKZMFPKIQAIJ-OAHLLOKOSA-O 1 0 470.498 3.840 50 5 biogenic JHBARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000012775022 195120117 /nfs/dbraw/zinc/12/01/17/195120117.db2.gz IPNFSFAELBDYFG-UHFFFAOYSA-N 1 0 495.557 3.757 50 5 JHBARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C(C)C)CC1 ZINC000020608869 195182335 /nfs/dbraw/zinc/18/23/35/195182335.db2.gz YSBCPZHQCFCROZ-UHFFFAOYSA-N 1 0 450.543 3.915 50 5 JHBARO COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1 ZINC000008687380 525465668 /nfs/dbraw/zinc/46/56/68/525465668.db2.gz SZICYTQLNSXHIM-NRFANRHFSA-N 1 0 493.626 3.774 50 5 JHBARO COc1ccccc1[C@H](CNc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])[NH+]1CCCC1 ZINC000015128627 555879211 /nfs/dbraw/zinc/87/92/11/555879211.db2.gz PJLLTNRVOQXQQL-NRFANRHFSA-N 1 0 462.572 3.539 50 5 JHBARO O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000025266433 556206906 /nfs/dbraw/zinc/20/69/06/556206906.db2.gz RJHUVQFASGUFHZ-UHFFFAOYSA-N 1 0 456.502 3.556 50 5 JHBARO O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)c2)CC1 ZINC000057233537 569594872 /nfs/dbraw/zinc/59/48/72/569594872.db2.gz ZZOPMJVCBCOALN-UHFFFAOYSA-N 1 0 491.617 3.941 50 5 JHBARO Cc1c(C[NH+]2CCSCC2)cccc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000062579923 569611678 /nfs/dbraw/zinc/61/16/78/569611678.db2.gz XBNJIOWTNOWSRH-UHFFFAOYSA-N 1 0 456.568 3.541 50 5 JHBARO C[NH+]1CCN(CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1 ZINC000101030705 569780182 /nfs/dbraw/zinc/78/01/82/569780182.db2.gz JJDZDTXUKZUUCF-UHFFFAOYSA-N 1 0 468.557 3.990 50 5 JHBARO O=C(NCCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169677780 569868963 /nfs/dbraw/zinc/86/89/63/569868963.db2.gz QHKGQXMNXMHBNF-BDYUSTAISA-N 1 0 488.563 3.956 50 5 JHBARO