smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1C[N@@H+](C)CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 ZINC000013603156 561721570 /nfs/dbraw/zinc/72/15/70/561721570.db2.gz OXLXLTXSQKGWEV-UHFFFAOYSA-N 1 1 507.590 5.453 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(C)=N1 ZINC000014087672 561736132 /nfs/dbraw/zinc/73/61/32/561736132.db2.gz DMPUIQVQMKBKRW-DHUJRADRSA-N 1 1 634.733 7.588 1 5 KKBFMO C[N@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCN2CCOCC2)c1 ZINC000014947412 561744675 /nfs/dbraw/zinc/74/46/75/561744675.db2.gz HZBWHMWKDXVMMX-UHFFFAOYSA-N 1 1 601.744 5.828 1 5 KKBFMO C[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCN2CCOCC2)c1 ZINC000014947412 561744678 /nfs/dbraw/zinc/74/46/78/561744678.db2.gz HZBWHMWKDXVMMX-UHFFFAOYSA-N 1 1 601.744 5.828 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2 ZINC000026482214 561791903 /nfs/dbraw/zinc/79/19/03/561791903.db2.gz URQXQWYNIQQOOO-UHFFFAOYSA-N 1 1 577.681 5.950 1 5 KKBFMO CCC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000026483815 561792108 /nfs/dbraw/zinc/79/21/08/561792108.db2.gz DXNZWTKABFCNFQ-PSXMRANNSA-N 1 1 648.760 7.978 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4cc5ccccc5nc43)cc2)cc1OC ZINC000026488768 561792921 /nfs/dbraw/zinc/79/29/21/561792921.db2.gz VGKBCXJCSDMYPT-UHFFFAOYSA-N 1 1 535.644 6.211 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)c(C)c2)cc1OC ZINC000026493131 561793765 /nfs/dbraw/zinc/79/37/65/561793765.db2.gz SWERTPRNJWVXQO-UHFFFAOYSA-N 1 1 579.697 6.469 1 5 KKBFMO CC[N@H+]1CCC[C@@H]1C/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027651159 561876568 /nfs/dbraw/zinc/87/65/68/561876568.db2.gz GBCQDORNAXALLH-OFEZZYJOSA-N 1 1 542.514 7.566 1 5 KKBFMO CCN1CCC[C@@H]1C/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027651159 561876570 /nfs/dbraw/zinc/87/65/70/561876570.db2.gz GBCQDORNAXALLH-OFEZZYJOSA-N 1 1 542.514 7.566 1 5 KKBFMO CCN(CCNC(=O)c1cccc2nc3cccc(C)c3nc21)CC[N@@H+](CC)CCNC(=O)c1cccc2nc3cccc(C)c3nc21 ZINC000029208980 562005542 /nfs/dbraw/zinc/00/55/42/562005542.db2.gz YOOVJSDTAJIFOU-UHFFFAOYSA-N 1 1 642.808 5.300 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCCc2ccc(NC(=O)COc3cccc4sc5ccccc5c(=O)c34)cc2)cc1OC ZINC000049722520 562672142 /nfs/dbraw/zinc/67/21/42/562672142.db2.gz SCNACEBAPZFQLY-UHFFFAOYSA-N 1 1 596.749 6.904 1 5 KKBFMO c1ccc2c(c1)[nH]c1c2c(NCCCCCCNc2[nH+]c3ccccc3c3[nH]c4ccccc4c32)nc2ccccc12 ZINC000049756390 562675002 /nfs/dbraw/zinc/67/50/02/562675002.db2.gz GPLCPMYGGFQOED-UHFFFAOYSA-N 1 1 548.694 9.136 1 5 KKBFMO CCC[N@H+](Cc1c(C(F)(F)F)nc2n1cc(Cl)n2-c1c(C)cc(C)cc1C)Cc1ccc([N+](=O)[O-])cc1 ZINC000049777227 562679802 /nfs/dbraw/zinc/67/98/02/562679802.db2.gz JKNOOJFHRVZGDK-UHFFFAOYSA-N 1 1 533.982 7.043 1 5 KKBFMO CCC[N@@H+](Cc1c(C(F)(F)F)nc2n1cc(Cl)n2-c1c(C)cc(C)cc1C)Cc1ccc([N+](=O)[O-])cc1 ZINC000049777227 562679803 /nfs/dbraw/zinc/67/98/03/562679803.db2.gz JKNOOJFHRVZGDK-UHFFFAOYSA-N 1 1 533.982 7.043 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccc(Cl)c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071316252 562717861 /nfs/dbraw/zinc/71/78/61/562717861.db2.gz WRVSNTXJIBLXRS-UHFFFAOYSA-N 1 1 598.099 6.214 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccc(F)c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071319165 562718747 /nfs/dbraw/zinc/71/87/47/562718747.db2.gz CVNMPNOQDWNHFL-UHFFFAOYSA-N 1 1 581.644 5.699 1 5 KKBFMO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178421 562741706 /nfs/dbraw/zinc/74/17/06/562741706.db2.gz KUCAYUBIPJAZNN-UHFFFAOYSA-N 1 1 749.826 5.976 1 5 KKBFMO Cc1nc(NCCCNc2cc[nH+]c3cc(Cl)ccc23)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C ZINC000084586641 562743391 /nfs/dbraw/zinc/74/33/91/562743391.db2.gz AKSPLMWIXDJDJM-UHFFFAOYSA-N 1 1 535.004 6.041 1 5 KKBFMO Cc1nc(NCCCCNc2cc[nH+]c3cc(Cl)ccc23)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C ZINC000084586950 562743479 /nfs/dbraw/zinc/74/34/79/562743479.db2.gz TXVUPUSKNKXHLY-UHFFFAOYSA-N 1 1 549.031 6.431 1 5 KKBFMO C[N@H+](CCCOc1ccc2c(c1)oc1ncccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1 ZINC000084758869 562752747 /nfs/dbraw/zinc/75/27/47/562752747.db2.gz ZFRILRHOSKWEAM-UHFFFAOYSA-N 1 1 616.759 5.613 1 5 KKBFMO C[N@@H+](CCCOc1ccc2c(c1)oc1ncccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1 ZINC000084758869 562752748 /nfs/dbraw/zinc/75/27/48/562752748.db2.gz ZFRILRHOSKWEAM-UHFFFAOYSA-N 1 1 616.759 5.613 1 5 KKBFMO COc1cc2cccnc2c(N[C@H](C)CCC[NH2+][C@H](c2nnnn2C(C)(C)C)c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c1 ZINC000095590992 562775437 /nfs/dbraw/zinc/77/54/37/562775437.db2.gz ZRUBUTBWUZCZQI-DYFWCNIKSA-N 1 1 670.775 5.027 1 5 KKBFMO O=C1c2cccc3cccc(c32)C(=O)N1CCCCN1CCN(CC/[NH+]=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000095606508 562782110 /nfs/dbraw/zinc/78/21/10/562782110.db2.gz RAQKVMIYYZYGTD-FNQDKCGUSA-N 1 1 794.787 8.929 1 5 KKBFMO C=C1[NH2+]C(=C)C(C(=O)O[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000100370745 562806896 /nfs/dbraw/zinc/80/68/96/562806896.db2.gz QWRGFVNWPNJKJU-CMCHYGFSSA-N 1 1 505.571 5.051 1 5 KKBFMO C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)O[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000100370745 562806897 /nfs/dbraw/zinc/80/68/97/562806897.db2.gz QWRGFVNWPNJKJU-CMCHYGFSSA-N 1 1 505.571 5.051 1 5 KKBFMO C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)O[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000100370745 562806898 /nfs/dbraw/zinc/80/68/98/562806898.db2.gz QWRGFVNWPNJKJU-CMCHYGFSSA-N 1 1 505.571 5.051 1 5 KKBFMO CCN(CC)C(=O)[C@H]1CCC[N@H+]1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103216633 562817118 /nfs/dbraw/zinc/81/71/18/562817118.db2.gz NBKQKDZYDCSVIK-HSZRJFAPSA-N 1 1 529.475 5.614 1 5 KKBFMO CCC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6[C@@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@@H](C1)C2 ZINC000169304230 562853297 /nfs/dbraw/zinc/85/32/97/562853297.db2.gz DRYDFCTXPZWATR-QNENRRRGSA-N 1 1 790.409 9.654 1 5 KKBFMO CNC1=C([N+](=O)[O-])[C@@H](c2ccc(N3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)cc2)c2cc([N+](=O)[O-])ccc2O1 ZINC000473082152 562896694 /nfs/dbraw/zinc/89/66/94/562896694.db2.gz GIFSKDGDEUXYAF-MHZLTWQESA-N 1 1 573.009 5.313 1 5 KKBFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 ZINC000085541012 565139154 /nfs/dbraw/zinc/13/91/54/565139154.db2.gz QQJYBIOINVHLKO-ACHIHNKUSA-O 1 1 683.822 6.636 1 5 biogenic,in-vitro KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)[N+](C)([O-])CC3 ZINC000085772801 717137008 /nfs/dbraw/zinc/13/70/08/717137008.db2.gz AJTCZGKUKUDSJU-FYMKWHHZSA-N 1 1 624.734 6.872 1 5 KKBFMO C/C=C1/C[N@+]2([O-])CC[C@@]34C[C@H]5[C@@H]6C[C@@H]7c8c(c9ccccc9n8C)C[C@H]([C@@H]6CO[C@@]5(C)O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)[N@@H+]7C ZINC000255195051 717170945 /nfs/dbraw/zinc/17/09/45/717170945.db2.gz ANAQCJWFHODQAQ-WPFPFEGGSA-N 1 1 676.858 5.558 1 5 KKBFMO CCCC[C@H](O)C[N@@H+](C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000014233214 561738094 /nfs/dbraw/zinc/73/80/94/561738094.db2.gz DRCBMJUPXHWGMN-GUNIJJKUSA-N 1 1 566.702 5.618 1 5 KKBFMO C[N@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCCCN2CCOCC2)c1 ZINC000014947420 561744710 /nfs/dbraw/zinc/74/47/10/561744710.db2.gz GJGXTGDTRQMKRF-UHFFFAOYSA-N 1 1 643.825 6.998 1 5 KKBFMO C[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCCCN2CCOCC2)c1 ZINC000014947420 561744712 /nfs/dbraw/zinc/74/47/12/561744712.db2.gz GJGXTGDTRQMKRF-UHFFFAOYSA-N 1 1 643.825 6.998 1 5 KKBFMO COc1ccc(CC[N@@H+]2[C@@H]3CC[C@H]2C[C@@H]3N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000026144771 561767030 /nfs/dbraw/zinc/76/70/30/561767030.db2.gz KQGTYMOGWVSLAQ-DMDYGQEQSA-N 1 1 561.635 5.124 1 5 KKBFMO CCOC(=O)C1=C(COCC[N@@H+](Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)N=C(C)N(C(=O)OC)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000026478935 561791407 /nfs/dbraw/zinc/79/14/07/561791407.db2.gz YLSZATVILXMDME-HKBQPEDESA-N 1 1 669.562 6.979 1 5 KKBFMO COc1ccc(C[N@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)c(OC)c2)cc1OC ZINC000026487048 561792526 /nfs/dbraw/zinc/79/25/26/561792526.db2.gz UHHUHTIYOANXHB-UHFFFAOYSA-N 1 1 595.696 6.169 1 5 KKBFMO COc1cc(/C=C/C(=O)OCCCCCC[N@@H+](C)CCCCCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028639251 561942546 /nfs/dbraw/zinc/94/25/46/561942546.db2.gz YQFGSPPBHBTEIZ-QURGRASLSA-N 1 1 655.832 8.485 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc([O-])c4oc5c(ooc4c31)c(OC)cc1c5[C@H](C2)[N@@H+](C)CC1 ZINC000042804349 562088714 /nfs/dbraw/zinc/08/87/14/562088714.db2.gz JDYVOSPQSXHMKP-DQEYMECFSA-N 1 1 594.664 6.926 1 5 KKBFMO O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCC[N@@H+]1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000049605442 562665938 /nfs/dbraw/zinc/66/59/38/562665938.db2.gz SGYONLPYJYWVDE-WUXMJOGZSA-N 1 1 548.471 5.441 1 5 KKBFMO O=C(Nc1ccc(NCCCN2CCOCC2)cc1)c1cccc2c(=O)c3cccc(C(=O)Nc4ccc(NCCC[NH+]5CCOCC5)cc4)c3[nH]c12 ZINC000049679288 562668836 /nfs/dbraw/zinc/66/88/36/562668836.db2.gz RVUIEFHFEUEXSF-UHFFFAOYSA-N 1 1 717.871 5.454 1 5 KKBFMO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059796509 562702359 /nfs/dbraw/zinc/70/23/59/562702359.db2.gz NEKFFTDGRGZXKK-JYFHCDHNSA-N 1 1 592.496 5.554 3 5 aggregator KKBFMO CN1CC[NH+](Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1 ZINC000064548794 562707938 /nfs/dbraw/zinc/70/79/38/562707938.db2.gz MLRYKMPLYNACRR-UHFFFAOYSA-N 1 1 511.629 5.502 1 5 KKBFMO COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@H](c2ccccc2)[NH2+][C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064573030 562708642 /nfs/dbraw/zinc/70/86/42/562708642.db2.gz SPVLXLKDUQTNJT-PPYDQSFFSA-N 1 1 579.584 5.452 1 5 KKBFMO Nc1ccc2cc3cc(NCc4cccc(CNc5ccc6cc7ccc(N)cc7[nH+]c6c5)n4)ccc3nc2c1 ZINC000066112408 562712038 /nfs/dbraw/zinc/71/20/38/562712038.db2.gz PLGDARWNGOWQHI-UHFFFAOYSA-N 1 1 521.628 6.873 1 5 KKBFMO C[NH+]1CCN(CC(=O)N2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1 ZINC000072148896 562729916 /nfs/dbraw/zinc/72/99/16/562729916.db2.gz HFMILYGUZWGHPY-UHFFFAOYSA-N 1 1 691.758 5.669 1 5 KKBFMO CC[NH+]1CCN(C[C@@H]2S[C@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082164803 562741237 /nfs/dbraw/zinc/74/12/37/562741237.db2.gz MVSMBONLCYSHQL-AFPLUKJUSA-N 1 1 736.859 5.018 1 5 KKBFMO O=[N+]([O-])c1ccc(C[N@@H+](Cc2ccc(Cl)cc2)C[C@@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)s1 ZINC000084706310 562749957 /nfs/dbraw/zinc/74/99/57/562749957.db2.gz LLZSMVQVUUBYPA-NRFANRHFSA-N 1 1 520.076 5.164 1 5 KKBFMO O=[N+]([O-])c1ccc(C[N@H+](Cc2ccc(Cl)cc2)C[C@@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)s1 ZINC000084706310 562749958 /nfs/dbraw/zinc/74/99/58/562749958.db2.gz LLZSMVQVUUBYPA-NRFANRHFSA-N 1 1 520.076 5.164 1 5 KKBFMO CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccc(C[NH+]2CCN(C)CC2)cc1 ZINC000096928313 562802831 /nfs/dbraw/zinc/80/28/31/562802831.db2.gz LXSXCIYVAJUOHX-UHFFFAOYSA-N 1 1 570.021 5.038 1 5 KKBFMO COc1cc2c(cc1OC)[C@H]([NH+]1CCC(n3c4ccc(Cl)cc4n(Cc4ccc([N+](=O)[O-])cc4)c3=O)CC1)CC2 ZINC000096933823 562803689 /nfs/dbraw/zinc/80/36/89/562803689.db2.gz CYLYVHBVGMOBGS-RUZDIDTESA-N 1 1 563.054 5.755 1 5 KKBFMO CCN(CC)C(=O)[C@@H]1CCC[N@H+]1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103216630 562817109 /nfs/dbraw/zinc/81/71/09/562817109.db2.gz NBKQKDZYDCSVIK-QHCPKHFHSA-N 1 1 529.475 5.614 1 5 KKBFMO CCN(CC)C(=O)[C@@H]1CCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103216624 562817133 /nfs/dbraw/zinc/81/71/33/562817133.db2.gz FZYXWDUTZSIIRC-QFIPXVFZSA-N 1 1 559.501 5.623 1 5 KKBFMO CCN(CC)C(=O)[C@@H]1CCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103216624 562817134 /nfs/dbraw/zinc/81/71/34/562817134.db2.gz FZYXWDUTZSIIRC-QFIPXVFZSA-N 1 1 559.501 5.623 1 5 KKBFMO C[N@H+]1CC[C@@H](Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000165294580 562850100 /nfs/dbraw/zinc/85/01/00/562850100.db2.gz PJEZHRAQILPAFD-MGBGTMOVSA-N 1 1 847.866 8.715 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@@H+](C)CC3 ZINC000085772792 717137032 /nfs/dbraw/zinc/13/70/32/717137032.db2.gz XOKSQIGOCSEXEF-KRBQTJQLSA-N 1 1 638.761 7.175 1 5 KKBFMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])cc1 ZINC000085935245 717137467 /nfs/dbraw/zinc/13/74/67/717137467.db2.gz GAUIDWVYNGPMGH-HTSRCNBVSA-N 1 1 654.804 7.078 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 ZINC000238742873 717162340 /nfs/dbraw/zinc/16/23/40/717162340.db2.gz KZQOMXKLASFQRY-JSOSNVBQSA-N 1 1 637.797 7.307 1 5 KKBFMO COc1ccc2cc1Oc1cccc(c1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000238771173 717163146 /nfs/dbraw/zinc/16/31/46/717163146.db2.gz JHTVLFHDHNFVOZ-HMRFYLJESA-N 1 1 638.761 7.175 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000013603181 561721653 /nfs/dbraw/zinc/72/16/53/561721653.db2.gz FPMXYOPUARQMFH-UHFFFAOYSA-N 1 1 521.617 6.038 1 5 KKBFMO CCCCNC(=O)Oc1cccc(C[N@@H+](CCC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781338 561729431 /nfs/dbraw/zinc/72/94/31/561729431.db2.gz MNPIKQZTVMDUBC-UHFFFAOYSA-N 1 1 516.638 6.516 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C=N1 ZINC000026470943 561790540 /nfs/dbraw/zinc/79/05/40/561790540.db2.gz RHSABWKNCZHQRT-UMSFTDKQSA-N 1 1 620.706 7.198 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(N(C)C)=N1 ZINC000026484769 561792256 /nfs/dbraw/zinc/79/22/56/561792256.db2.gz NIHLNHYHDNICJK-DHUJRADRSA-N 1 1 663.775 7.087 1 5 KKBFMO CSC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000026493436 561793745 /nfs/dbraw/zinc/79/37/45/561793745.db2.gz ORBDPRSLUJGCIO-UUWRZZSWSA-N 1 1 666.800 7.888 1 5 KKBFMO CSC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000026493440 561793936 /nfs/dbraw/zinc/79/39/36/561793936.db2.gz ORBDPRSLUJGCIO-UMSFTDKQSA-N 1 1 666.800 7.888 1 5 KKBFMO C[N@@H+](CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027183410 561842093 /nfs/dbraw/zinc/84/20/93/561842093.db2.gz OQYQGAZMILYSTF-UHFFFAOYSA-N 1 1 638.696 6.790 1 5 KKBFMO C[N@@H+](CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2n1c(=O)c(-c1nc(C(C)(C)C)co1)cn2Cc1ccccc1F ZINC000027323896 561853118 /nfs/dbraw/zinc/85/31/18/561853118.db2.gz PUMDQJFTFGAXSD-UHFFFAOYSA-N 1 1 634.712 6.886 1 5 KKBFMO COc1ccc([C@H](c2ccc(OC[C@@H](O)C[NH+]3CCN(Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529287 561933884 /nfs/dbraw/zinc/93/38/84/561933884.db2.gz YAWPPIAPUSJCAG-OFGIETDASA-N 1 1 622.809 7.739 1 5 KKBFMO CN(CCCOC(=O)c1c2ccccc2cc2ccccc21)CC[N@@H+](C)CCCOC(=O)c1c2ccccc2cc2ccccc21 ZINC000028638036 561941956 /nfs/dbraw/zinc/94/19/56/561941956.db2.gz JRQDOTIBLCQSDH-UHFFFAOYSA-N 1 1 612.770 7.957 1 5 KKBFMO CCC[NH+]1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000028638430 561942154 /nfs/dbraw/zinc/94/21/54/561942154.db2.gz NMOVOVWKUWAIJQ-RBILKICNSA-N 1 1 697.792 7.445 1 5 KKBFMO O=[N+]([O-])c1cccc2c1c1ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c1n2CCc1ccccc1 ZINC000028766840 561959822 /nfs/dbraw/zinc/95/98/22/561959822.db2.gz VIMSJHBPSQABPQ-UHFFFAOYSA-N 1 1 542.590 5.378 1 5 KKBFMO O=C(CN1CCCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)C[NH+]6CCCC6)cc5)c4[nH]c23)cc1 ZINC000049694497 562669411 /nfs/dbraw/zinc/66/94/11/562669411.db2.gz LUQVKTBCNVUURG-UHFFFAOYSA-N 1 1 685.785 5.255 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC ZINC000049722730 562672488 /nfs/dbraw/zinc/67/24/88/562672488.db2.gz ZOOIVTIPWBILMX-UHFFFAOYSA-N 1 1 597.737 6.226 1 5 KKBFMO COc1ccc(/C=C/C(=O)OCCC[N@@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc1OC ZINC000049793474 562684871 /nfs/dbraw/zinc/68/48/71/562684871.db2.gz VITAXGSQNVNKFH-BMRADRMJSA-N 1 1 541.644 6.136 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(C)=N1 ZINC000053122867 562696328 /nfs/dbraw/zinc/69/63/28/562696328.db2.gz DMPUIQVQMKBKRW-PGUFJCEWSA-N 1 1 634.733 7.588 1 5 KKBFMO CC[NH+](CC)CCOc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC ZINC000053314182 562697681 /nfs/dbraw/zinc/69/76/81/562697681.db2.gz CDVYPLVWRPRTCO-UHFFFAOYSA-N 1 1 509.643 6.104 1 5 KKBFMO O=[N+]([O-])c1ccc(C[N@@H+](Cc2ccc(Cl)cc2)C[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)s1 ZINC000084706307 562749947 /nfs/dbraw/zinc/74/99/47/562749947.db2.gz LLZSMVQVUUBYPA-OAQYLSRUSA-N 1 1 520.076 5.164 1 5 KKBFMO O=[N+]([O-])c1ccc(C[N@H+](Cc2ccc(Cl)cc2)C[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)s1 ZINC000084706307 562749948 /nfs/dbraw/zinc/74/99/48/562749948.db2.gz LLZSMVQVUUBYPA-OAQYLSRUSA-N 1 1 520.076 5.164 1 5 KKBFMO COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CC[N@@H+](CCCNC(=O)OC(C)(C)C)C3 ZINC000095575174 562770267 /nfs/dbraw/zinc/77/02/67/562770267.db2.gz UEVAJTHHLOQZTE-UHFFFAOYSA-N 1 1 510.631 5.300 1 5 KKBFMO COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CC[N@H+](CCCNC(=O)OC(C)(C)C)C3 ZINC000095575174 562770268 /nfs/dbraw/zinc/77/02/68/562770268.db2.gz UEVAJTHHLOQZTE-UHFFFAOYSA-N 1 1 510.631 5.300 1 5 KKBFMO CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)c1ccc(C[NH+]2CCN(C)CC2)cc1 ZINC000096928309 562802826 /nfs/dbraw/zinc/80/28/26/562802826.db2.gz BUCSTRYRMLJUGI-UHFFFAOYSA-N 1 1 676.145 6.617 1 5 KKBFMO COc1cc(-c2nc3sc4c(c3c(=O)n2-c2ccc3c(C)c5ccc(N)cc5[nH+]c3c2)CCCC4)cc(OC)c1OC ZINC000096928933 562802986 /nfs/dbraw/zinc/80/29/86/562802986.db2.gz DBQXCGDMMCAKKO-UHFFFAOYSA-N 1 1 578.694 6.611 1 5 KKBFMO CCCC[C@@]1(CCCCCCCCCCCCCO[P@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101967624 562812406 /nfs/dbraw/zinc/81/24/06/562812406.db2.gz BHVLPEDVVWCIJT-LJAQVGFWSA-N 1 1 562.773 7.865 1 5 KKBFMO COc1cc(OC(=O)[C@H]2CC[C@@H]([N@@H+](C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000102229513 562812978 /nfs/dbraw/zinc/81/29/78/562812978.db2.gz MRXGJIZZXAOMMW-LWZIEXQQSA-N 1 1 625.762 7.579 1 5 KKBFMO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CC[NH+](Cc4ccccc4-c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000150534460 562843887 /nfs/dbraw/zinc/84/38/87/562843887.db2.gz FJXGVYVCHDWGPF-PGUFJCEWSA-N 1 1 857.093 6.631 1 5 KKBFMO C[NH+](C)CCN1CCN(C2=Nc3ccccc3[C@@H](CC(=O)NCc3ccc([N+](=O)[O-])cc3)N2c2ccc(-c3ccccc3)cc2)CC1 ZINC000169307073 562853702 /nfs/dbraw/zinc/85/37/02/562853702.db2.gz YAVYWHOJVLHGMF-PGUFJCEWSA-N 1 1 631.781 5.696 1 5 KKBFMO CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2c[nH+]c(N)nc2N)cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1OC ZINC000299825190 562883486 /nfs/dbraw/zinc/88/34/86/562883486.db2.gz XHDJMSMSWIVCGY-SHEYNDHISA-N 1 1 621.654 5.099 1 5 KKBFMO Fc1ccc(C(=CCC[C@@H]2[C@H]3CCCN4CCC[C@H](C[N@@H+]2Cc2c5ccccc5cc5ccccc52)[C@@H]34)c2ccc(F)cc2)cc1 ZINC000299836303 562887094 /nfs/dbraw/zinc/88/70/94/562887094.db2.gz MYLVXZBZKDWAAL-WUDSOQQNSA-N 1 1 612.808 9.858 1 5 KKBFMO Fc1ccc(C(=CCC[C@@H]2[C@H]3CCCN4CCC[C@H](C[N@H+]2Cc2c5ccccc5cc5ccccc52)[C@@H]34)c2ccc(F)cc2)cc1 ZINC000299836303 562887095 /nfs/dbraw/zinc/88/70/95/562887095.db2.gz MYLVXZBZKDWAAL-WUDSOQQNSA-N 1 1 612.808 9.858 1 5 KKBFMO C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CCc1ccncc1)c(C)c3CC ZINC000299862849 562893686 /nfs/dbraw/zinc/89/36/86/562893686.db2.gz KCULBNURWDTBPG-KRQLBXDCSA-N 1 1 684.797 6.657 1 5 KKBFMO COc1cc2c3cc(NS(=O)(=O)c4ccccc4)ccc3c3c(c2cc1OC)C[C@@H]1CCCC[N@@H+]1C3 ZINC000473113870 562898858 /nfs/dbraw/zinc/89/88/58/562898858.db2.gz HRSHFNFGNOBKPJ-FQEVSTJZSA-N 1 1 502.636 5.722 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(O)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000085772803 717137020 /nfs/dbraw/zinc/13/70/20/717137020.db2.gz UHNJSPPHBVEANW-FYMKWHHZSA-N 1 1 624.734 6.872 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(O)c(OC)cc3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000085772803 717137023 /nfs/dbraw/zinc/13/70/23/717137023.db2.gz UHNJSPPHBVEANW-FYMKWHHZSA-N 1 1 624.734 6.872 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000153935627 717154642 /nfs/dbraw/zinc/15/46/42/717154642.db2.gz XOKSQIGOCSEXEF-VIUBGJTESA-N 1 1 638.761 7.175 1 5 KKBFMO COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@H+](C)[C@@H]4C2)CC[N+]1(C)[O-] ZINC000238742296 717162218 /nfs/dbraw/zinc/16/22/18/717162218.db2.gz KZRLJDKVZIVKLA-HMRFYLJESA-N 1 1 638.761 6.755 1 5 KKBFMO C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2Oc1c2ccccc2[nH+]c2ccccc21 ZINC000005544447 561696650 /nfs/dbraw/zinc/69/66/50/561696650.db2.gz AZHBEUUCGUQLBZ-IERQGPEBSA-N 1 1 553.702 8.911 1 5 KKBFMO O=C(Nc1ccc(OCCC[N@H+]2CCc3ccccc3C2)cc1)c1cccc2c(=O)c3ccccc3[nH]c12 ZINC000013603173 561721620 /nfs/dbraw/zinc/72/16/20/561721620.db2.gz PNEHZKKJLIQPNU-UHFFFAOYSA-N 1 1 503.602 5.761 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)c(C)c2)cc1OC ZINC000026491136 561793291 /nfs/dbraw/zinc/79/32/91/561793291.db2.gz BELNZCMURHBJIO-UHFFFAOYSA-N 1 1 549.671 6.242 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc([N+](=O)[O-])c5[nH]c34)cc2)cc1OC ZINC000026491997 561793537 /nfs/dbraw/zinc/79/35/37/561793537.db2.gz HHGULXZKSLUHLS-UHFFFAOYSA-N 1 1 566.614 5.534 1 5 KKBFMO OCCCN1CCN(CCC/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000027638060 561874889 /nfs/dbraw/zinc/87/48/89/561874889.db2.gz DGMXSACGUZPKOP-GGFUHWEBSA-N 1 1 615.609 6.472 1 5 KKBFMO Cc1c(C[N@@H+](CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc([N+](=O)[O-])cc2)n1C ZINC000028897752 561979414 /nfs/dbraw/zinc/97/94/14/561979414.db2.gz XYQPKINWQKRNDB-UHFFFAOYSA-N 1 1 624.088 5.674 1 5 KKBFMO C=C1[NH2+]C(=C)C(C(=O)O[C@H](C)CN(C)C[C@@H]2COc3ccccc3O2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000029204276 562004894 /nfs/dbraw/zinc/00/48/94/562004894.db2.gz XICJUBHECCAKFW-BNNLYJGUSA-N 1 1 579.650 5.325 1 5 KKBFMO C=C1N=C(C)C(C(=O)OCCOC(=O)C2C(=C)[NH2+]C(=C)C(C(=O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000029243066 562010391 /nfs/dbraw/zinc/01/03/91/562010391.db2.gz UXOKIKTXYVUMOP-WWDIRKOASA-N 1 1 718.716 6.566 1 5 KKBFMO C[C@H](CNCC[NH2+]C[C@@H](C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O)N1C(=O)c2cccc3c4cc(F)ccc4cc(c32)C1=O ZINC000029407377 562020949 /nfs/dbraw/zinc/02/09/49/562020949.db2.gz TTWAXTLMLHUVSU-WOJBJXKFSA-N 1 1 647.663 5.042 1 5 KKBFMO C[NH+](C)CCN1C(=O)c2c3c4c[nH]ccc-4nc3c3[nH]c4cc(OCc5ccccc5)ccc4c3c2C1=O ZINC000040972630 562086941 /nfs/dbraw/zinc/08/69/41/562086941.db2.gz HHMPDJRXEXUVDO-UHFFFAOYSA-N 1 1 503.562 5.087 1 5 KKBFMO C[NH+](C)CCN1C(=O)c2c3c4ccc(OCc5ccccc5)cc4[nH]c3c3[nH]c4ccncc4c3c2C1=O ZINC000040972630 562086942 /nfs/dbraw/zinc/08/69/42/562086942.db2.gz HHMPDJRXEXUVDO-UHFFFAOYSA-N 1 1 503.562 5.087 1 5 KKBFMO O=C([C@@H]1CCC[N@@H+](CCC2c3ccccc3-c3ccccc32)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000049032625 562663389 /nfs/dbraw/zinc/66/33/89/562663389.db2.gz RYXVUGJQISKIFI-HSZRJFAPSA-N 1 1 510.638 5.158 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5cc(F)ccc5sc34)cc2)cc1OC ZINC000049605453 562665917 /nfs/dbraw/zinc/66/59/17/562665917.db2.gz BKILRVOEOUCOMM-UHFFFAOYSA-N 1 1 598.740 7.321 1 5 KKBFMO COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCc5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3[N@H+](C)CC2)N(C)CC4 ZINC000049650008 562667958 /nfs/dbraw/zinc/66/79/58/562667958.db2.gz ABBWCZBJFPOQMK-MPQUPPDSSA-N 1 1 743.857 8.641 1 5 KKBFMO COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCc5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3[N@@H+](C)CC2)N(C)CC4 ZINC000049650008 562667959 /nfs/dbraw/zinc/66/79/59/562667959.db2.gz ABBWCZBJFPOQMK-MPQUPPDSSA-N 1 1 743.857 8.641 1 5 KKBFMO CCCCCCNC(=O)Oc1cccc(C[N@@H+](CCCOc2ccc3c(c2)oc2ccccc2c3=O)C(C)C)c1 ZINC000049777171 562679754 /nfs/dbraw/zinc/67/97/54/562679754.db2.gz WFGJHCVCXBKDHU-UHFFFAOYSA-N 1 1 544.692 7.294 1 5 KKBFMO CC[NH+](CC)C[C@@H](O)COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC ZINC000053297957 562697487 /nfs/dbraw/zinc/69/74/87/562697487.db2.gz NTLXKILPMUNMSW-HXUWFJFHSA-N 1 1 539.669 5.465 1 5 KKBFMO CC[NH+]1CCN(C[C@@H]2S[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082164794 562741243 /nfs/dbraw/zinc/74/12/43/562741243.db2.gz MVSMBONLCYSHQL-VBTAUBHQSA-N 1 1 736.859 5.018 1 5 KKBFMO O=C([C@H]1CCCC[N@H+]1Cc1c2ccccc2cc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084758616 562752664 /nfs/dbraw/zinc/75/26/64/562752664.db2.gz KFCVHFVOZOAKEF-SSEXGKCCSA-N 1 1 508.622 5.605 1 5 KKBFMO C=C1N=C(C)C(C(=O)OCCCCOC(=O)C2C(=C)[NH2+]C(=C)C(C(=O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095611975 562785229 /nfs/dbraw/zinc/78/52/29/562785229.db2.gz FBMLVNDXALQUNW-YOQFBINUSA-N 1 1 746.770 7.346 1 5 KKBFMO Cc1c2ccc(N)cc2[nH+]c2cc(-n3c(/C=C/c4ccccc4)nc4sc5c(c4c3=O)CCCC5)ccc12 ZINC000096922949 562801908 /nfs/dbraw/zinc/80/19/08/562801908.db2.gz BUSXCRWXBNNTAZ-LFIBNONCSA-N 1 1 514.654 7.088 1 5 KKBFMO COc1cc(OC(=O)[C@H]2CC[C@H]([N@@H+](C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000101673591 562811685 /nfs/dbraw/zinc/81/16/85/562811685.db2.gz MRXGJIZZXAOMMW-UWUCFLGISA-N 1 1 625.762 7.579 1 5 KKBFMO COc1cc2c(Br)c(C[N@H+]3CCC[C@H]3C(=N)OC(C)(C)C)c3cc(OC)c(OC)cc3c2cc1OC ZINC000103170792 562814822 /nfs/dbraw/zinc/81/48/22/562814822.db2.gz MPRMAZZDEJLSNI-NRFANRHFSA-N 1 1 559.501 6.547 1 5 KKBFMO Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CC[NH+](Cc4ccc(S(N)(=O)=O)cc4)CC3)c2)c(C)c1 ZINC000103230430 562818188 /nfs/dbraw/zinc/81/81/88/562818188.db2.gz NWSKYBVVWQYPEY-UHFFFAOYSA-N 1 1 524.643 5.036 1 5 KKBFMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCC[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000148642532 562841593 /nfs/dbraw/zinc/84/15/93/562841593.db2.gz XYAAFTSWNNSXMR-QFIPXVFZSA-N 1 1 516.038 5.306 1 5 KKBFMO COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@@H](c2ccccc2)[NH2+][C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169297544 562852527 /nfs/dbraw/zinc/85/25/27/562852527.db2.gz SPVLXLKDUQTNJT-KMYPOQQFSA-N 1 1 579.584 5.452 1 5 KKBFMO CCC[N@@H+](CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@@H]1CC=C(C)CC1 ZINC000169306344 562853576 /nfs/dbraw/zinc/85/35/76/562853576.db2.gz GWSZOVRIINKFTA-LMSSTIIKSA-N 1 1 546.756 8.178 1 5 KKBFMO CCC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6[C@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@@H](C1)C2 ZINC000253676387 562882771 /nfs/dbraw/zinc/88/27/71/562882771.db2.gz DRYDFCTXPZWATR-GOSSVWMOSA-N 1 1 790.409 9.654 1 5 KKBFMO CNC1=C([N+](=O)[O-])[C@H](c2ccc(N3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)cc2)c2cc([N+](=O)[O-])ccc2O1 ZINC000473082150 562896670 /nfs/dbraw/zinc/89/66/70/562896670.db2.gz GIFSKDGDEUXYAF-HHHXNRCGSA-N 1 1 573.009 5.313 1 5 KKBFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 ZINC000238745914 717162362 /nfs/dbraw/zinc/16/23/62/717162362.db2.gz QQJYBIOINVHLKO-ZWXJPIIXSA-O 1 1 683.822 6.636 1 5 KKBFMO COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[N@H+](C)CC4)cc1OC ZINC000238774847 717163026 /nfs/dbraw/zinc/16/30/26/717163026.db2.gz BRCQNRAXBMHETK-VZSGHYPVSA-N 1 1 712.840 7.076 1 5 KKBFMO COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)[N@@H+](C)CC4)cc1OC ZINC000238774847 717163029 /nfs/dbraw/zinc/16/30/29/717163029.db2.gz BRCQNRAXBMHETK-VZSGHYPVSA-N 1 1 712.840 7.076 1 5 KKBFMO COc1cc(NP(=O)(Oc2ccccc2)Oc2ccccc2)ccc1Nc1c2[nH]c3ccccc3c2[nH+]c2ccccc21 ZINC000001862777 561679953 /nfs/dbraw/zinc/67/99/53/561679953.db2.gz KOUXEZNGSRQALN-UHFFFAOYSA-N 1 1 586.588 9.300 1 5 KKBFMO CCCC[C@@H](O)C[N@@H+](C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000003924533 561686270 /nfs/dbraw/zinc/68/62/70/561686270.db2.gz DRCBMJUPXHWGMN-FGUHCBOFSA-N 1 1 566.702 5.618 1 5 KKBFMO CSc1ccc(C[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1 ZINC000013603176 561721639 /nfs/dbraw/zinc/72/16/39/561721639.db2.gz LIHUGDILVPBPNK-UHFFFAOYSA-N 1 1 523.658 6.579 1 5 KKBFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013864707 561735242 /nfs/dbraw/zinc/73/52/42/561735242.db2.gz SUHPILVZBHLWBS-UHFFFAOYSA-N 1 1 516.638 6.516 1 5 KKBFMO CCC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](Cc1ccccc1)Cc1ccc2ccccc2c1 ZINC000026483820 561792128 /nfs/dbraw/zinc/79/21/28/561792128.db2.gz DXNZWTKABFCNFQ-BHVANESWSA-N 1 1 648.760 7.978 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](CCc2ccccc2)Cc2ccccc2)C(C)=N1 ZINC000026487546 561792631 /nfs/dbraw/zinc/79/26/31/561792631.db2.gz NSRRLYRYZDGRGY-YTTGMZPUSA-N 1 1 598.700 6.477 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026489211 561792994 /nfs/dbraw/zinc/79/29/94/561792994.db2.gz SVIYPTJHZNDZSV-UHFFFAOYSA-N 1 1 549.671 6.406 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC ZINC000026493343 561793754 /nfs/dbraw/zinc/79/37/54/561793754.db2.gz WZIBESPOAKAGFO-UHFFFAOYSA-N 1 1 553.634 6.073 1 5 KKBFMO CC1=NC(C)=C(C(=O)OCC2CC2)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](C/C=C/c1ccccc1)Cc1ccccc1 ZINC000026493802 561794000 /nfs/dbraw/zinc/79/40/00/561794000.db2.gz TXOBQFUALPVSAI-BDRQXKFKSA-N 1 1 622.722 6.949 1 5 KKBFMO O=C1c2cccc3cc4c(cccc4[N+](=O)[O-])c(c32)C(=O)N1CCNCCC[NH2+]CCN1C(=O)c2cccc3cc4c(cccc4[N+](=O)[O-])c(c32)C1=O ZINC000027522482 561864523 /nfs/dbraw/zinc/86/45/23/561864523.db2.gz RNZVRHNAKOOCKU-UHFFFAOYSA-N 1 1 710.703 5.577 1 5 KKBFMO CCCCCCOCc1c(C)c2[nH]c1/C=C1\[NH2+]/C(=C\c3[nH]c4c(c3C)C(=O)C=C4C3=NC(=C2)[C@@H](C)[C@@H]3CCC(=O)OC)C(CC)=C1C ZINC000027550799 561867919 /nfs/dbraw/zinc/86/79/19/561867919.db2.gz YXPWIJKPRGFXQJ-NVQXNPDNSA-N 1 1 636.837 8.756 1 5 KKBFMO CCCCCCOCc1c(C)c2cc3[nH+]c(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH]2)c(C)c6CC)[nH]c5-4)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000027550799 561867920 /nfs/dbraw/zinc/86/79/20/561867920.db2.gz YXPWIJKPRGFXQJ-NVQXNPDNSA-N 1 1 636.837 8.756 1 5 KKBFMO C[C@@H](CN(C)C)/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027647322 561875936 /nfs/dbraw/zinc/87/59/36/561875936.db2.gz BCUQEIYALMYPBQ-DOCXRBACSA-N 1 1 516.476 7.032 1 5 KKBFMO C[C@@H](C[NH+](C)C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027647322 561875938 /nfs/dbraw/zinc/87/59/38/561875938.db2.gz BCUQEIYALMYPBQ-DOCXRBACSA-N 1 1 516.476 7.032 1 5 KKBFMO COc1ccc(CN(CC[N@@H+](C)CCCCCCNC(=O)c2ccc(-c3c4ccc(N)cc4oc4cc(=[NH2+])ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1 ZINC000028243251 561910601 /nfs/dbraw/zinc/91/06/01/561910601.db2.gz LVZOXUCPVVPLIK-UHFFFAOYSA-N 1 1 726.878 7.297 1 5 KKBFMO COc1cc2[nH+]c(N3CCN(S(=O)(=O)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)CC3)nc(N)c2cc1OC ZINC000028397648 561923282 /nfs/dbraw/zinc/92/32/82/561923282.db2.gz BQFSQFULCOIMJS-UHFFFAOYSA-N 1 1 605.720 5.714 1 5 KKBFMO COc1cc(/C=C/C(=O)OCC[N@@H+](C)CCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028637726 561941823 /nfs/dbraw/zinc/94/18/23/561941823.db2.gz URJHANPMNWILAN-BUHFOSPRSA-N 1 1 543.616 5.364 1 5 KKBFMO CCC[NH+]1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000028638427 561942181 /nfs/dbraw/zinc/94/21/81/561942181.db2.gz NMOVOVWKUWAIJQ-YHASELAHSA-N 1 1 697.792 7.445 1 5 KKBFMO O=C(CC[N@@H+](CCC1c2ccccc2-c2ccccc21)CC1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000040892304 562082723 /nfs/dbraw/zinc/08/27/23/562082723.db2.gz NLLHBKLUNJNCJV-UHFFFAOYSA-N 1 1 524.665 5.548 1 5 KKBFMO C[NH+](C)CCN1C(=O)c2c3c4c[nH]ccc-4nc3c3[nH]c4ccc(OCc5ccccc5)cc4c3c2C1=O ZINC000040972556 562086928 /nfs/dbraw/zinc/08/69/28/562086928.db2.gz KFRTVQSSDRQZOQ-UHFFFAOYSA-N 1 1 503.562 5.087 1 5 KKBFMO C[NH+](C)CCN1C(=O)c2c3c4cnccc4[nH]c3c3[nH]c4ccc(OCc5ccccc5)cc4c3c2C1=O ZINC000040972556 562086929 /nfs/dbraw/zinc/08/69/29/562086929.db2.gz KFRTVQSSDRQZOQ-UHFFFAOYSA-N 1 1 503.562 5.087 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NC(=O)c3ccc([N+](=O)[O-])c4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000049605047 562665285 /nfs/dbraw/zinc/66/52/85/562665285.db2.gz NKJPYEBOWUGJAS-UHFFFAOYSA-N 1 1 596.640 5.412 1 5 KKBFMO CC[NH+](CC)C[C@H](O)COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC ZINC000053297954 562697477 /nfs/dbraw/zinc/69/74/77/562697477.db2.gz NTLXKILPMUNMSW-FQEVSTJZSA-N 1 1 539.669 5.465 1 5 KKBFMO COc1ccc2[nH]c3c(c2c1)c(C)c1c(NCCC[N@H+](C)CCCNc2ccc([N+](=O)[O-])c4[nH]c5ccccc5c(=O)c24)nccc1c3C ZINC000082181737 562741916 /nfs/dbraw/zinc/74/19/16/562741916.db2.gz LFFKRZHEMULXRM-UHFFFAOYSA-N 1 1 657.775 7.634 1 5 KKBFMO COc1ccc2[nH]c3c(c2c1)c(C)c1c(NCCC[N@@H+](C)CCCNc2ccc([N+](=O)[O-])c4[nH]c5ccccc5c(=O)c24)nccc1c3C ZINC000082181737 562741917 /nfs/dbraw/zinc/74/19/17/562741917.db2.gz LFFKRZHEMULXRM-UHFFFAOYSA-N 1 1 657.775 7.634 1 5 KKBFMO Cc1nc(NCCNc2cc[nH+]c3cc(Cl)ccc23)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C ZINC000084586952 562743464 /nfs/dbraw/zinc/74/34/64/562743464.db2.gz ITADQXRCRATDCL-UHFFFAOYSA-N 1 1 520.977 5.651 1 5 KKBFMO C[NH+](C)CCCNc1ccc2nc(-c3c4ccccc4cc4ccccc43)c(NC(C)(C)CC(C)(C)C)n2c1 ZINC000095561654 562763479 /nfs/dbraw/zinc/76/34/79/562763479.db2.gz VUAQTRAOZYCRAU-UHFFFAOYSA-N 1 1 521.753 8.298 1 5 KKBFMO Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CC[NH+](C)CC2)cc1Cl ZINC000095585400 562773556 /nfs/dbraw/zinc/77/35/56/562773556.db2.gz VYORSAKQRKOOSR-UHFFFAOYSA-N 1 1 522.030 5.837 1 5 KKBFMO COc1cc2cccnc2c(N[C@@H](C)CCC[NH2+][C@@H](c2nnnn2C(C)(C)C)c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c1 ZINC000095590993 562775467 /nfs/dbraw/zinc/77/54/67/562775467.db2.gz ZRUBUTBWUZCZQI-WMVDTGQWSA-N 1 1 670.775 5.027 1 5 KKBFMO COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2 ZINC000096926849 562802389 /nfs/dbraw/zinc/80/23/89/562802389.db2.gz JZFINSLSKRVUBY-UHFFFAOYSA-N 1 1 629.093 5.427 1 5 KKBFMO COc1cc(OC(=O)[C@H]2CC[C@@H]([N@@H+](C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000101546779 562811289 /nfs/dbraw/zinc/81/12/89/562811289.db2.gz MRXGJIZZXAOMMW-RUFKPWKPSA-N 1 1 625.762 7.579 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCCOc1ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc1)CC2 ZINC000102331983 562813189 /nfs/dbraw/zinc/81/31/89/562813189.db2.gz ZOTIYZJFSIBQJB-UHFFFAOYSA-N 1 1 563.654 5.778 1 5 KKBFMO CCN(CC)C(=O)[C@@H]1CCCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103173601 562814959 /nfs/dbraw/zinc/81/49/59/562814959.db2.gz ZTYNNCQHTMEQEA-QHCPKHFHSA-N 1 1 573.528 6.013 1 5 KKBFMO CCN(CC)C(=O)[C@@H]1CCCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103173601 562814960 /nfs/dbraw/zinc/81/49/60/562814960.db2.gz ZTYNNCQHTMEQEA-QHCPKHFHSA-N 1 1 573.528 6.013 1 5 KKBFMO CCN(CC)C(=O)[C@@H]1CCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc21 ZINC000103174195 562814987 /nfs/dbraw/zinc/81/49/87/562814987.db2.gz RNNBDAKCKQWNEE-QHCPKHFHSA-N 1 1 529.475 5.614 1 5 KKBFMO C[N@@H+](CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc(C(F)(F)F)cc1 ZINC000137238380 562831398 /nfs/dbraw/zinc/83/13/98/562831398.db2.gz KONZDKATYIKJPD-UHFFFAOYSA-N 1 1 545.561 6.463 1 5 KKBFMO CC[C@H]1C2=Cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=C4C3=NC(=Cc4[nH]c(c(C(C)=O)c4C)C=C([NH2+]2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)OC ZINC000150600387 562847142 /nfs/dbraw/zinc/84/71/42/562847142.db2.gz IPYJFZCXFJSRIC-GPRYNTFPSA-N 1 1 624.738 6.725 1 5 KKBFMO COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)cc1F ZINC000299838491 562887851 /nfs/dbraw/zinc/88/78/51/562887851.db2.gz MUBFDABFGFIZBC-UHFFFAOYSA-N 1 1 733.757 6.051 1 5 KKBFMO CC[N+](CC)(CC)CCCS(=O)(=O)Nc1cc(C(C)(C)C)cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1OC ZINC000653719561 562908689 /nfs/dbraw/zinc/90/86/89/562908689.db2.gz NNZBAZQLTYOPOC-UHFFFAOYSA-O 1 1 711.946 5.687 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 ZINC000070454674 565120205 /nfs/dbraw/zinc/12/02/05/565120205.db2.gz KZQOMXKLASFQRY-CONSDPRKSA-N 1 1 637.797 7.307 1 5 biogenic,in-vitro KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@@H+](C)CC3 ZINC000255281221 717171587 /nfs/dbraw/zinc/17/15/87/717171587.db2.gz XOKSQIGOCSEXEF-QXPOBEJSSA-N 1 1 638.761 7.175 1 5 KKBFMO C/C=C1/C[N@H+]2CC[C@]34c5ccccc5N5C=C6[C@@H]7N(C=C([C@H]53)[C@H]1C[C@H]24)c1ccccc1[C@@]71CC[N@@+]2([O-])C/C(=C/C)[C@@H]6C[C@@H]12 ZINC000255262403 717171741 /nfs/dbraw/zinc/17/17/41/717171741.db2.gz RICXRSDOHGUSIC-XESAXNJXSA-N 1 1 568.765 6.142 1 5 KKBFMO C[N@@H+](CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13)CCCNc1ccc2ncn3c2c1c(=O)c1cc(C(C)(C)C)ccc13 ZINC000003939086 561689035 /nfs/dbraw/zinc/68/90/35/561689035.db2.gz NJFUOLPZUTWQFL-UHFFFAOYSA-N 1 1 637.788 6.724 1 5 KKBFMO Cc1ccc(C(=O)Oc2ccccc2-c2[nH+]c3ccccn3c2NC(C)(C)CC(C)(C)C)cc1[N+](=O)[O-] ZINC000004156562 561694017 /nfs/dbraw/zinc/69/40/17/561694017.db2.gz VFSAVMZIXGMXFF-UHFFFAOYSA-N 1 1 500.599 7.064 1 5 KKBFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013646412 561722577 /nfs/dbraw/zinc/72/25/77/561722577.db2.gz QKVHGMOFMMASRA-UHFFFAOYSA-N 1 1 502.611 6.126 1 5 KKBFMO CCCCNC(=O)Oc1cccc(C[N@@H+](CC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781336 561729428 /nfs/dbraw/zinc/72/94/28/561729428.db2.gz HHXUHEFFENDWNS-UHFFFAOYSA-N 1 1 502.611 6.126 1 5 KKBFMO C=C1[NH2+]C(=C)C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000019685792 561758543 /nfs/dbraw/zinc/75/85/43/561758543.db2.gz XVIXARVAOCTOLU-LEPUAGDTSA-N 1 1 610.711 5.793 3 5 in-vivo KKBFMO C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC(=O)C1C(=C)[NH2+]C(=C)C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000026189040 561773222 /nfs/dbraw/zinc/77/32/22/561773222.db2.gz YTYFONCKNDOXFI-AJSFTGFASA-N 1 1 646.609 5.769 1 5 in-vivo KKBFMO COc1ccc(C[N@@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026498008 561794704 /nfs/dbraw/zinc/79/47/04/561794704.db2.gz OBCREAQUUKLQDV-UHFFFAOYSA-N 1 1 551.643 5.852 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(C(C)C)=N1 ZINC000026470958 561790546 /nfs/dbraw/zinc/79/05/46/561790546.db2.gz YHXKSWSHBCAQFR-BHVANESWSA-N 1 1 662.787 8.224 1 5 KKBFMO COc1ccc(C[N@H+](C)CCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c(OC)c2)cc1OC ZINC000026491141 561793310 /nfs/dbraw/zinc/79/33/10/561793310.db2.gz UGFIRAHHCLOQDV-UHFFFAOYSA-N 1 1 595.696 6.033 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC ZINC000026491823 561793404 /nfs/dbraw/zinc/79/34/04/561793404.db2.gz WSTHJEKPVNNZEY-UHFFFAOYSA-N 1 1 565.670 6.024 1 5 KKBFMO COCC[N@@H+](C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027196748 561844435 /nfs/dbraw/zinc/84/44/35/561844435.db2.gz MIPYMIUZURPKGG-UHFFFAOYSA-N 1 1 592.624 5.194 1 5 KKBFMO C[N@@H+](CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2n1c(=O)c(C1=NC(C)(C)CO1)cn2Cc1ccccc1F ZINC000027323908 561853096 /nfs/dbraw/zinc/85/30/96/561853096.db2.gz UZNLYQNSOXDZTB-UHFFFAOYSA-N 1 1 608.674 5.489 1 5 KKBFMO CC[N@H+]1CCC[C@H]1C/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027651163 561876529 /nfs/dbraw/zinc/87/65/29/561876529.db2.gz GBCQDORNAXALLH-JHGGYZDPSA-N 1 1 542.514 7.566 1 5 KKBFMO CCN1CCC[C@H]1C/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027651163 561876531 /nfs/dbraw/zinc/87/65/31/561876531.db2.gz GBCQDORNAXALLH-JHGGYZDPSA-N 1 1 542.514 7.566 1 5 KKBFMO CN(C[C@](C)(CC[N@H+]1CC[C@@H]2[C@@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000028119224 561904265 /nfs/dbraw/zinc/90/42/65/561904265.db2.gz VVBADJZHQGVACD-QOCRQHEPSA-N 1 1 620.772 5.296 1 5 KKBFMO [NH3+][C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000028638746 561942318 /nfs/dbraw/zinc/94/23/18/561942318.db2.gz WPZRVXGCRVIMRZ-PMVKFFBRSA-N 1 1 604.594 6.515 1 5 KKBFMO Cc1c(C[N@@H+](CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C ZINC000028897833 561979420 /nfs/dbraw/zinc/97/94/20/561979420.db2.gz GAYJNLSIUGXPOB-UHFFFAOYSA-N 1 1 607.633 5.159 1 5 KKBFMO CN(C[C@@](C)(CC[N@H+]1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038152414 562067250 /nfs/dbraw/zinc/06/72/50/562067250.db2.gz IEDCJTYQQDVHAW-QMOBXOPCSA-N 1 1 604.773 5.076 1 5 KKBFMO Cc1ccn2c(c1)[nH+]c(-c1ccccc1OC(=O)c1ccc(C)c([N+](=O)[O-])c1)c2NC(C)(C)CC(C)(C)C ZINC000045366708 562662124 /nfs/dbraw/zinc/66/21/24/562662124.db2.gz SGXALDWGNKFRQZ-UHFFFAOYSA-N 1 1 514.626 7.372 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC ZINC000049711054 562671931 /nfs/dbraw/zinc/67/19/31/562671931.db2.gz VCSLXQZJQUMVQP-UHFFFAOYSA-N 1 1 583.710 6.184 1 5 KKBFMO Cc1ncc([N+](=O)[O-])n1CCOC(=O)CC[N@@H+](C)CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000049777214 562679798 /nfs/dbraw/zinc/67/97/98/562679798.db2.gz ORMLISATSQTVIM-QHCPKHFHSA-N 1 1 534.535 5.194 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NC(=O)c3cc(SC)cc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000049777484 562680115 /nfs/dbraw/zinc/68/01/15/562680115.db2.gz GCHGWNGCLDANFD-UHFFFAOYSA-N 1 1 597.737 6.226 1 5 KKBFMO COc1ccc(/C=C/C(=O)OCCCCC[N@@H+](C)CCCCCOC(=O)c2c3ccccc3cc3ccccc32)cc1OC ZINC000049777545 562680200 /nfs/dbraw/zinc/68/02/00/562680200.db2.gz FKUKKHUSLBUOLC-XUTLUUPISA-N 1 1 597.752 7.696 1 5 KKBFMO CCC[N@@H+](CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@H]1CC=C(C)CC1 ZINC000066258741 562715052 /nfs/dbraw/zinc/71/50/52/562715052.db2.gz QWFONOAMEWOARC-XCZPVHLTSA-N 1 1 548.728 7.025 1 5 KKBFMO O=C1c2c(c3ccccc3c3ccccc23)C(=O)N1CCNCCC[NH2+]CCN1C(=O)c2c(c3ccccc3c3ccccc23)C1=O ZINC000072113352 562722309 /nfs/dbraw/zinc/72/23/09/562722309.db2.gz LYQSAUKMBITSJQ-UHFFFAOYSA-N 1 1 620.709 5.761 1 5 KKBFMO CC[NH+]1CCN(C[C@H]2S[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165105 562741428 /nfs/dbraw/zinc/74/14/28/562741428.db2.gz QYWINVBBKSLXRA-QIKUIUABSA-N 1 1 736.859 5.018 1 5 KKBFMO COc1cc2cccnc2c(N[C@@H](C)CCC[NH2+][C@@H](c2nnnn2C(C)(C)C)c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c1 ZINC000095591326 562775537 /nfs/dbraw/zinc/77/55/37/562775537.db2.gz CSFKMVHCMLIAMJ-WMVDTGQWSA-N 1 1 670.775 5.027 1 5 KKBFMO C=C1N=C(C)C(C(=O)OCCCCCCCCOC(=O)C2C(=C)[NH2+]C(=C)C(C(=O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095613320 562786222 /nfs/dbraw/zinc/78/62/22/562786222.db2.gz NREREUAMJGGNIM-GBXIGLKOSA-N 1 1 802.878 8.907 1 5 KKBFMO COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2 ZINC000096926842 562802372 /nfs/dbraw/zinc/80/23/72/562802372.db2.gz RQBUKIMOZOOXFE-UHFFFAOYSA-N 1 1 663.538 6.080 1 5 KKBFMO COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2 ZINC000096926844 562802399 /nfs/dbraw/zinc/80/23/99/562802399.db2.gz JQZORGJKJKJHPO-UHFFFAOYSA-N 1 1 629.093 5.427 1 5 KKBFMO CCN(CC)C(=O)[C@H]1CCC[N@H+]1Cc1c(Br)c2ccc(OC)c(Br)c2c2cc(OC)c(OC)cc21 ZINC000103174192 562815001 /nfs/dbraw/zinc/81/50/01/562815001.db2.gz FMDSQPJLTLTJCK-HXUWFJFHSA-N 1 1 608.371 6.377 1 5 KKBFMO COc1cc(/C=C/OC(=O)[C@H]2CC[C@@H]([N@@H+](C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150587022 562845885 /nfs/dbraw/zinc/84/58/85/562845885.db2.gz QZENZUPUZLKGQA-DQDFALQKSA-N 1 1 651.800 8.188 1 5 KKBFMO COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2+][C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169298650 562852679 /nfs/dbraw/zinc/85/26/79/562852679.db2.gz HXMKDDKWRMCIPU-KMYPOQQFSA-N 1 1 561.594 5.313 1 5 KKBFMO COc1cc(/C=C/C(=O)OCCCCC[N@@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000299825614 562883635 /nfs/dbraw/zinc/88/36/35/562883635.db2.gz MWPKBYPHINXLGS-ISLYRVAYSA-N 1 1 599.724 6.924 1 5 KKBFMO O=C(c1ccc(OCCN2CCOCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2+][C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299857859 562892318 /nfs/dbraw/zinc/89/23/18/562892318.db2.gz DEJONHSBCOJCNX-YCNHBXJWSA-N 1 1 618.690 5.081 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)([O-])CC3 ZINC000070455472 565120452 /nfs/dbraw/zinc/12/04/52/565120452.db2.gz OPXQVWKPFYXUQZ-NGYPEZQGSA-N 1 1 638.761 7.175 1 5 biogenic,in-vitro KKBFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000014947409 561744807 /nfs/dbraw/zinc/74/48/07/561744807.db2.gz SKHRLUFWHGAOII-UHFFFAOYSA-N 1 1 544.692 7.296 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc1)CC2 ZINC000026499095 561795064 /nfs/dbraw/zinc/79/50/64/561795064.db2.gz KHDBCPCFSRZFPT-UHFFFAOYSA-N 1 1 551.618 5.691 1 5 KKBFMO CCOC(=O)C1=C(Cl)N=C(C)N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000026474104 561790777 /nfs/dbraw/zinc/79/07/77/561790777.db2.gz WAVBRYFJXCNMAJ-YTTGMZPUSA-N 1 1 641.124 7.376 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCSc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026475992 561791056 /nfs/dbraw/zinc/79/10/56/561791056.db2.gz OLEFMMCBNLBWBA-UHFFFAOYSA-N 1 1 567.711 6.565 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(=O)N1 ZINC000026476627 561791184 /nfs/dbraw/zinc/79/11/84/561791184.db2.gz FEPQKGWVWLLPTQ-MGBGTMOVSA-N 1 1 636.705 6.879 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026488928 561792899 /nfs/dbraw/zinc/79/28/99/561792899.db2.gz QNYLQNICJRJDCO-UHFFFAOYSA-N 1 1 535.644 6.015 1 5 KKBFMO C[C@H](CN(C)C)/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027647325 561875909 /nfs/dbraw/zinc/87/59/09/561875909.db2.gz BCUQEIYALMYPBQ-JUUFOKNVSA-N 1 1 516.476 7.032 1 5 KKBFMO C[C@H](C[NH+](C)C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027647325 561875911 /nfs/dbraw/zinc/87/59/11/561875911.db2.gz BCUQEIYALMYPBQ-JUUFOKNVSA-N 1 1 516.476 7.032 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c(OC)c1OC ZINC000028641085 561943055 /nfs/dbraw/zinc/94/30/55/561943055.db2.gz REWCJCPIBSBYNB-UHFFFAOYSA-N 1 1 519.638 6.433 1 5 KKBFMO CCOC(=O)c1cn(Cc2ccccc2[N+](=O)[O-])c2sc(-c3ccc(OC)cc3)c(C[N@H+](C)Cc3ccccc3)c2c1=O ZINC000036331611 562056695 /nfs/dbraw/zinc/05/66/95/562056695.db2.gz CKSQSWVWYANPQV-UHFFFAOYSA-N 1 1 597.693 6.504 1 5 KKBFMO CCOC(=O)c1cn(Cc2ccccc2[N+](=O)[O-])c2sc(-c3ccc(OC)cc3)c(C[N@@H+](C)Cc3ccccc3)c2c1=O ZINC000036331611 562056696 /nfs/dbraw/zinc/05/66/96/562056696.db2.gz CKSQSWVWYANPQV-UHFFFAOYSA-N 1 1 597.693 6.504 1 5 KKBFMO Cc1ncc([N+](=O)[O-])n1CCOC(=O)CC[N@@H+](C)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000049777215 562679794 /nfs/dbraw/zinc/67/97/94/562679794.db2.gz ORMLISATSQTVIM-HSZRJFAPSA-N 1 1 534.535 5.194 1 5 KKBFMO Oc1ccc2c3c1O[C@H]1[C@H](OCc4c5ccccc5cc5ccccc54)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000058504730 562698305 /nfs/dbraw/zinc/69/83/05/562698305.db2.gz IBSRUZNQVVJFNR-ATZICUMMSA-N 1 1 533.668 5.848 1 5 KKBFMO CC1C2C3CCC(C3)C2C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C1c1cn(Cc2ccccc2)c2ccc(F)cc12 ZINC000095568885 562766996 /nfs/dbraw/zinc/76/69/96/562766996.db2.gz HRLHOXFUNVQKMN-ZFVSXBJNSA-N 1 1 523.652 7.592 3 5 KKBFMO C[N@@H+](CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2c3ccccc3cc3ccccc32)cc1)Cc1ccccc1 ZINC000095579601 562771618 /nfs/dbraw/zinc/77/16/18/562771618.db2.gz YWVLMTJDVUKFGW-UHFFFAOYSA-N 1 1 631.816 11.099 1 5 KKBFMO COc1cc2c(cc1OC)C[N@H+](Cc1ccc(Oc3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cn3)cc1)CC2 ZINC000095587430 562774292 /nfs/dbraw/zinc/77/42/92/562774292.db2.gz WUZOSEFDNZNOEG-UHFFFAOYSA-N 1 1 580.666 7.148 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](Cc1ccc(Oc3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cn3)cc1)CC2 ZINC000095587430 562774293 /nfs/dbraw/zinc/77/42/93/562774293.db2.gz WUZOSEFDNZNOEG-UHFFFAOYSA-N 1 1 580.666 7.148 1 5 KKBFMO COc1cc2cccnc2c(N[C@@H](C)CCC[NH2+][C@H](c2nnnn2C(C)(C)C)c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c1 ZINC000095591324 562775546 /nfs/dbraw/zinc/77/55/46/562775546.db2.gz CSFKMVHCMLIAMJ-RYRLNICXSA-N 1 1 670.775 5.027 1 5 KKBFMO O=[N+]([O-])c1ccc(CCCC[N@@H+]2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 ZINC000100900624 562808512 /nfs/dbraw/zinc/80/85/12/562808512.db2.gz OQVGLYZCDKTGJW-WLNZHLEZSA-N 1 1 506.593 6.997 1 5 KKBFMO CCCCCC[C@@]1(CCCCCCCCCCCO[P@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101969715 562812409 /nfs/dbraw/zinc/81/24/09/562812409.db2.gz ZQKBUBHMGHZSER-LJAQVGFWSA-N 1 1 562.773 7.865 1 5 KKBFMO CCN(CC)C(=O)[C@H]1CCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc21 ZINC000103174769 562815005 /nfs/dbraw/zinc/81/50/05/562815005.db2.gz RNNBDAKCKQWNEE-HSZRJFAPSA-N 1 1 529.475 5.614 1 5 KKBFMO CCN(CC)C(=O)[C@@H]1CCCC[N@@H+]1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103203474 562816253 /nfs/dbraw/zinc/81/62/53/562816253.db2.gz CIRONTZJNGLJOR-DEOSSOPVSA-N 1 1 543.502 6.004 1 5 KKBFMO CCN(CC)C(=O)[C@@H]1CCCC[N@H+]1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103203474 562816254 /nfs/dbraw/zinc/81/62/54/562816254.db2.gz CIRONTZJNGLJOR-DEOSSOPVSA-N 1 1 543.502 6.004 1 5 KKBFMO COc1cc(/C=C/OC(=O)[C@H]2CC[C@H]([N@@H+](C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150608714 562848182 /nfs/dbraw/zinc/84/81/82/562848182.db2.gz QZENZUPUZLKGQA-TYESETPZSA-N 1 1 651.800 8.188 1 5 KKBFMO C[N@H+]1CCC[C@@H]1CCNC(=O)c1cn2c3cc4ccccc4cc3oc3c(N4CC[C@@H](c5cnccn5)C4)c(F)cc(c1=O)c32 ZINC000006717126 561702926 /nfs/dbraw/zinc/70/29/26/561702926.db2.gz WOQIDNWTQOYDLF-DNQXCXABSA-N 1 1 604.686 5.489 1 5 in-man KKBFMO C[N@@H+](CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc2c(c1)OCO2 ZINC000013603147 561721564 /nfs/dbraw/zinc/72/15/64/561721564.db2.gz QXXQOLMLJMLKRO-UHFFFAOYSA-N 1 1 521.573 5.173 1 5 KKBFMO COc1ccc(C[N@@H+](C)C/C=C/c2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026475983 561791078 /nfs/dbraw/zinc/79/10/78/561791078.db2.gz LIRWNIZIPHFWFL-BQYQJAHWSA-N 1 1 533.628 6.096 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(=O)N1 ZINC000026476633 561791162 /nfs/dbraw/zinc/79/11/62/561791162.db2.gz FEPQKGWVWLLPTQ-XIFFEERXSA-N 1 1 636.705 6.879 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c(C)c2)cc1OC ZINC000026489240 561793087 /nfs/dbraw/zinc/79/30/87/561793087.db2.gz PLOWSAWIMLWJTL-UHFFFAOYSA-N 1 1 581.669 5.779 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(OC)c2)cc1OC ZINC000026492002 561793489 /nfs/dbraw/zinc/79/34/89/561793489.db2.gz BESYCJRUPXCAQN-UHFFFAOYSA-N 1 1 583.660 6.163 1 5 KKBFMO CN(C[C@@H](CC[NH+]1CCC2(CS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000026579494 561804810 /nfs/dbraw/zinc/80/48/10/561804810.db2.gz XFWDWTNIJAGIEH-JOCHJYFZSA-N 1 1 652.622 5.517 1 5 KKBFMO COc1ccc([C@@H](c2ccc(OC[C@@H](O)C[NH+]3CCN(C)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529117 561933707 /nfs/dbraw/zinc/93/37/07/561933707.db2.gz AZMYTHBVRWQUGM-IVUOSGLUSA-N 1 1 546.711 6.169 1 5 KKBFMO COc1cc(/C=C/C(=O)OCCCN2CC[NH+](CCCOC(=O)c3c4ccccc4cc4ccccc43)CC2)cc(OC)c1OC ZINC000028637377 561941745 /nfs/dbraw/zinc/94/17/45/561941745.db2.gz CPMOVGABMAZLFO-CCEZHUSRSA-N 1 1 626.750 5.830 1 5 KKBFMO [NH3+][C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccccc1 ZINC000028638743 561942297 /nfs/dbraw/zinc/94/22/97/561942297.db2.gz DWPLTKCPMPAYLM-BCXRAONHSA-N 1 1 586.604 6.376 1 5 KKBFMO [NH3+][C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(F)cc1 ZINC000028638749 561942334 /nfs/dbraw/zinc/94/23/34/561942334.db2.gz WPZRVXGCRVIMRZ-ITNCCAMPSA-N 1 1 604.594 6.515 1 5 KKBFMO COc1ccc(CC[N@@H+]2[C@@H]3CC[C@H]2C[C@H]3N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000029567653 562034743 /nfs/dbraw/zinc/03/47/43/562034743.db2.gz KQGTYMOGWVSLAQ-SKBVVQJISA-N 1 1 561.635 5.124 1 5 KKBFMO C[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2C=Cc2ccccc21 ZINC000040874187 562081932 /nfs/dbraw/zinc/08/19/32/562081932.db2.gz HYSQHKYRRHCWCP-UHFFFAOYSA-N 1 1 510.638 5.271 1 5 KKBFMO CC(C)[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000040899214 562083330 /nfs/dbraw/zinc/08/33/30/562083330.db2.gz CZHHZJOQXSSRHV-UHFFFAOYSA-N 1 1 512.654 5.547 1 5 KKBFMO COc1ccc(C[N@@H+](C)Cc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC ZINC000045334478 562661275 /nfs/dbraw/zinc/66/12/75/562661275.db2.gz DIRXAXCKEASBFZ-UHFFFAOYSA-N 1 1 521.617 5.891 1 5 KKBFMO Cc1ccn2c(c1)[nH+]c(-c1ccccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c2NC(C)(C)CC(C)(C)C ZINC000045357374 562661933 /nfs/dbraw/zinc/66/19/33/562661933.db2.gz HNNBUHZNGNZMQV-DTQAZKPQSA-N 1 1 526.637 7.463 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071318462 562718509 /nfs/dbraw/zinc/71/85/09/562718509.db2.gz HZYNNUAOHOLDPY-UHFFFAOYSA-N 1 1 608.651 5.468 1 5 KKBFMO CCOC(=O)c1cccc(C2=C(CNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000072134877 562727405 /nfs/dbraw/zinc/72/74/05/562727405.db2.gz JUFCVMHLRXGNAB-LITSAYRRSA-N 1 1 525.605 5.392 3 5 KKBFMO COc1cc2cccnc2c(N[C@@H](C)CCC[NH2+][C@H](c2nnnn2C(C)(C)C)c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c1 ZINC000095590991 562775488 /nfs/dbraw/zinc/77/54/88/562775488.db2.gz ZRUBUTBWUZCZQI-RYRLNICXSA-N 1 1 670.775 5.027 1 5 KKBFMO COc1cc2cccnc2c(N[C@H](C)CCC[NH2+][C@@H](c2nnnn2C(C)(C)C)c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c1 ZINC000095591327 562775539 /nfs/dbraw/zinc/77/55/39/562775539.db2.gz CSFKMVHCMLIAMJ-YETRJBRWSA-N 1 1 670.775 5.027 1 5 KKBFMO CN1CC[NH+](CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4[N+](=O)[O-])c3)c2)CC1 ZINC000095606281 562781983 /nfs/dbraw/zinc/78/19/83/562781983.db2.gz BEUUFEHYIXAHOU-UHFFFAOYSA-N 1 1 819.848 8.763 1 5 KKBFMO CCCCCC[C@]1(CCCCCCCCCCCO[P@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101969720 562812413 /nfs/dbraw/zinc/81/24/13/562812413.db2.gz ZQKBUBHMGHZSER-GDLZYMKVSA-N 1 1 562.773 7.865 1 5 KKBFMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCC[N@@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000148631256 562841552 /nfs/dbraw/zinc/84/15/52/562841552.db2.gz QUWJIOIQPOEQCW-QFIPXVFZSA-N 1 1 516.038 5.306 1 5 KKBFMO CCC[N@@H+](CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@@H]1CC=C(C)CC1 ZINC000169305942 562853487 /nfs/dbraw/zinc/85/34/87/562853487.db2.gz QWFONOAMEWOARC-IXCJQBJRSA-N 1 1 548.728 7.025 1 5 KKBFMO O=C(c1ccc(OCCN2CCOCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2+][C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299857858 562892306 /nfs/dbraw/zinc/89/23/06/562892306.db2.gz DEJONHSBCOJCNX-SVBGJNGRSA-N 1 1 618.690 5.081 1 5 KKBFMO COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1cc5c(c(c1)Oc1ccc(cc1)C[C@@H]3[N+](C)([O-])CC2)OCO5)[N@H+](C)CC4 ZINC000238769363 717162981 /nfs/dbraw/zinc/16/29/81/717162981.db2.gz UERSZVVKLQEFBL-RPNVUEKUSA-N 1 1 638.717 6.592 1 5 KKBFMO COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1cc5c(c(c1)Oc1ccc(cc1)C[C@@H]3[N+](C)([O-])CC2)OCO5)[N@@H+](C)CC4 ZINC000238769363 717162983 /nfs/dbraw/zinc/16/29/83/717162983.db2.gz UERSZVVKLQEFBL-RPNVUEKUSA-N 1 1 638.717 6.592 1 5 KKBFMO COc1cc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N+]2(C)C)ccc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 ZINC000238775181 717163048 /nfs/dbraw/zinc/16/30/48/717163048.db2.gz MHVOXPRBCUSIGG-ACHIHNKUSA-O 1 1 683.822 6.636 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c(Cl)c5ccccc5nc34)cc2)cc1OC ZINC000026481216 561791768 /nfs/dbraw/zinc/79/17/68/561791768.db2.gz AJLYPSMFMUMDLW-UHFFFAOYSA-N 1 1 570.089 6.864 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC ZINC000026485160 561792430 /nfs/dbraw/zinc/79/24/30/561792430.db2.gz RRHUXEZDYUVVEE-UHFFFAOYSA-N 1 1 539.607 5.764 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCc2cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c2)cc1OC ZINC000026493406 561793761 /nfs/dbraw/zinc/79/37/61/561793761.db2.gz UNCAYYXFSFKPFR-UHFFFAOYSA-N 1 1 565.670 6.024 1 5 KKBFMO CC1=NC(C)=C(C(=O)OCC2CC2)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](C/C=C/c1ccccc1)Cc1ccccc1 ZINC000026493798 561793964 /nfs/dbraw/zinc/79/39/64/561793964.db2.gz TXOBQFUALPVSAI-KMLPMNCASA-N 1 1 622.722 6.949 1 5 KKBFMO C[N@@H+](CCCNC(=O)c1cc(Cl)c2c(c1)[nH]c1ccccc1c2=O)CCCNC(=O)c1ccc(Cl)c2c(=O)c3ccccc3[nH]c12 ZINC000026840676 561825698 /nfs/dbraw/zinc/82/56/98/561825698.db2.gz XQEOVRAOJYGPKK-UHFFFAOYSA-N 1 1 656.570 5.855 1 5 KKBFMO CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc([N+](=O)[O-])cc3)c(C[N@H+](C)Cc3ccccc3)n2c1=O ZINC000027330923 561854910 /nfs/dbraw/zinc/85/49/10/561854910.db2.gz MAEVTULPRYEOKV-UHFFFAOYSA-N 1 1 568.605 5.672 1 5 KKBFMO CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc([N+](=O)[O-])cc3)c(C[N@@H+](C)Cc3ccccc3)n2c1=O ZINC000027330923 561854911 /nfs/dbraw/zinc/85/49/11/561854911.db2.gz MAEVTULPRYEOKV-UHFFFAOYSA-N 1 1 568.605 5.672 1 5 KKBFMO COc1ccc([C@@H](c2ccc(OC[C@@H](O)C[NH+]3CCN(Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529285 561933938 /nfs/dbraw/zinc/93/39/38/561933938.db2.gz YAWPPIAPUSJCAG-ZMEFLVBSSA-N 1 1 622.809 7.739 1 5 KKBFMO COc1cc(C(=O)OCCC[N@@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028967129 561985268 /nfs/dbraw/zinc/98/52/68/561985268.db2.gz PMLPQROSSLJREN-UHFFFAOYSA-N 1 1 545.632 5.745 1 5 KKBFMO C=C1N=C(C)C(C(=O)OCCOC(=O)C2C(=C)[NH2+]C(=C)C(C(=O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000029243074 562010376 /nfs/dbraw/zinc/01/03/76/562010376.db2.gz UXOKIKTXYVUMOP-LCHYMNQJSA-N 1 1 718.716 6.566 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4ooc5cc6c(cc5oc43)C(=NCC6)C2)CC[N@@H+]1C ZINC000103578914 560051807 /nfs/dbraw/zinc/05/18/07/560051807.db2.gz GLWWHEHOVUJGNJ-MHZLTWQESA-N 1 1 576.649 7.379 1 5 biogenic,in-vitro KKBFMO Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CC[N@@H+](CCCOc1ccc([N+](=O)[O-])cc1)C2 ZINC000049073456 562664261 /nfs/dbraw/zinc/66/42/61/562664261.db2.gz MUMHULYEMXDVHD-UHFFFAOYSA-N 1 1 506.411 5.604 1 5 KKBFMO Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CC[N@H+](CCCOc1ccc([N+](=O)[O-])cc1)C2 ZINC000049073456 562664262 /nfs/dbraw/zinc/66/42/62/562664262.db2.gz MUMHULYEMXDVHD-UHFFFAOYSA-N 1 1 506.411 5.604 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCCOc2ccc(NC(=O)COc3cccc4sc5ccccc5c(=O)c34)cc2)cc1OC ZINC000049605675 562666133 /nfs/dbraw/zinc/66/61/33/562666133.db2.gz JYSTUCDGXTYSFV-UHFFFAOYSA-N 1 1 612.748 6.393 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC ZINC000049918197 562694600 /nfs/dbraw/zinc/69/46/00/562694600.db2.gz PDRZEJQPKYJNPH-UHFFFAOYSA-N 1 1 569.633 5.991 1 5 KKBFMO CC[NH+]1CCN(C[C@H]2S[C@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082164800 562741259 /nfs/dbraw/zinc/74/12/59/562741259.db2.gz MVSMBONLCYSHQL-QIKUIUABSA-N 1 1 736.859 5.018 1 5 KKBFMO CC[NH+]1CCN(C[C@H]2S[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082164792 562741268 /nfs/dbraw/zinc/74/12/68/562741268.db2.gz MVSMBONLCYSHQL-FJQKOURKSA-N 1 1 736.859 5.018 1 5 KKBFMO Cc1nc(NCCCNc2cc[nH+]c3cc(Cl)ccc23)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C ZINC000084632066 562745501 /nfs/dbraw/zinc/74/55/01/562745501.db2.gz VCEBTDHLDDPAQO-UHFFFAOYSA-N 1 1 535.004 6.041 1 5 KKBFMO C[N@@H+](CCCCCCCCNc1cc2nc(-c3ccccc3)nn3c4ccccc4c(c23)c1=O)Cc1ccccc1 ZINC000095571946 562769240 /nfs/dbraw/zinc/76/92/40/562769240.db2.gz ZXJPZQJNHXHSSU-UHFFFAOYSA-N 1 1 543.715 7.385 1 5 KKBFMO COc1cc2cccnc2c(N[C@H](C)CCC[NH2+][C@@H](c2nnnn2C(C)(C)C)c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c1 ZINC000095590994 562775447 /nfs/dbraw/zinc/77/54/47/562775447.db2.gz ZRUBUTBWUZCZQI-YETRJBRWSA-N 1 1 670.775 5.027 1 5 KKBFMO CCOC(=O)c1c(C)nc(NCCCCNc2cc[nH+]c3cc(Cl)ccc23)nc1-c1ccccc1[N+](=O)[O-] ZINC000096911414 562800220 /nfs/dbraw/zinc/80/02/20/562800220.db2.gz JVOMNKYMODNGMU-UHFFFAOYSA-N 1 1 535.004 6.043 1 5 KKBFMO COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2 ZINC000096926847 562802364 /nfs/dbraw/zinc/80/23/64/562802364.db2.gz ZRZPQMGKGISOMQ-UHFFFAOYSA-N 1 1 663.538 6.080 1 5 KKBFMO COc1ccc2[nH]c3c(c2c1)c(C)c1c(ccnc1NCCC[N@H+](C)CCCNc1ccc2nnn4c2c1c(=O)c1ccccc14)c3C ZINC000150630458 562848940 /nfs/dbraw/zinc/84/89/40/562848940.db2.gz CHAAUOYAMXYTLU-UHFFFAOYSA-N 1 1 638.776 6.878 1 5 KKBFMO COc1ccc2[nH]c3c(c2c1)c(C)c1c(ccnc1NCCC[N@@H+](C)CCCNc1ccc2nnn4c2c1c(=O)c1ccccc14)c3C ZINC000150630458 562848941 /nfs/dbraw/zinc/84/89/41/562848941.db2.gz CHAAUOYAMXYTLU-UHFFFAOYSA-N 1 1 638.776 6.878 1 5 KKBFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 ZINC000161474442 562849179 /nfs/dbraw/zinc/84/91/79/562849179.db2.gz BWMIXNFPFRIESN-SAIUNTKASA-N 1 1 697.849 6.939 1 5 KKBFMO C[N@H+]1CC[C@H](Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1 ZINC000164456883 562849628 /nfs/dbraw/zinc/84/96/28/562849628.db2.gz PJEZHRAQILPAFD-XIFFEERXSA-N 1 1 847.866 8.715 1 5 KKBFMO O=C([N-]S(=O)(=O)c1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(Cl)cc1 ZINC000165211526 562849874 /nfs/dbraw/zinc/84/98/74/562849874.db2.gz PUPRYKVOWVDCIS-UHFFFAOYSA-N 1 1 859.833 7.936 1 5 KKBFMO O=C([N-]S(=O)(=O)c1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1Cl ZINC000165248010 562849945 /nfs/dbraw/zinc/84/99/45/562849945.db2.gz JHYAFUUOUQVMFQ-UHFFFAOYSA-N 1 1 859.833 7.936 1 5 KKBFMO COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@@H](c2ccccc2)[NH2+][C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000169298656 562852682 /nfs/dbraw/zinc/85/26/82/562852682.db2.gz BKXPSTDRLRHBDC-KMYPOQQFSA-N 1 1 596.039 5.967 1 5 KKBFMO C[NH+](C)CCN1CCN(C2=Nc3ccccc3[C@H](CC(=O)NCc3ccc([N+](=O)[O-])cc3)N2c2ccc(-c3ccccc3)cc2)CC1 ZINC000169307074 562853697 /nfs/dbraw/zinc/85/36/97/562853697.db2.gz YAVYWHOJVLHGMF-DHUJRADRSA-N 1 1 631.781 5.696 1 5 KKBFMO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N/CC23CCC[NH+]2CCC3)cc1 ZINC000299840979 562888722 /nfs/dbraw/zinc/88/87/22/562888722.db2.gz XCUBJOLYBROHRY-LSWMGQQCSA-N 1 1 554.525 7.710 1 5 KKBFMO COc1ccc(C[C@H]2c3cc(C)c(C)cc3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 ZINC000238744652 717162234 /nfs/dbraw/zinc/16/22/34/717162234.db2.gz BZNRNBQMLISAFH-PXLJZGITSA-N 1 1 635.825 7.530 1 5 KKBFMO COc1ccc(C[N@@H+](C)Cc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000013603179 561721644 /nfs/dbraw/zinc/72/16/44/561721644.db2.gz CDIOUAPPWVXPJV-UHFFFAOYSA-N 1 1 507.590 5.995 1 5 KKBFMO CCCCNC(=O)Oc1cccc(C[N@@H+](CCCOc2ccc3c(c2)oc2ccccc2c3=O)C(C)C)c1 ZINC000013781340 561729494 /nfs/dbraw/zinc/72/94/94/561729494.db2.gz DEJGKDQNTHLAEV-UHFFFAOYSA-N 1 1 516.638 6.514 1 5 KKBFMO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000017307119 561754693 /nfs/dbraw/zinc/75/46/93/561754693.db2.gz NEKFFTDGRGZXKK-BVAGGSTKSA-N 1 1 592.496 5.554 3 5 aggregator KKBFMO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(C(C)C)=N1 ZINC000026470951 561790518 /nfs/dbraw/zinc/79/05/18/561790518.db2.gz YHXKSWSHBCAQFR-PSXMRANNSA-N 1 1 662.787 8.224 1 5 KKBFMO COc1ccc(C[N@@H+](C)C/C=C/Cc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026475976 561791038 /nfs/dbraw/zinc/79/10/38/561791038.db2.gz MRMTUZGXPMQFHW-VOTSOKGWSA-N 1 1 547.655 6.182 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](CCc2ccccc2)Cc2ccccc2)C(C)=N1 ZINC000026487540 561792614 /nfs/dbraw/zinc/79/26/14/561792614.db2.gz NSRRLYRYZDGRGY-JGCGQSQUSA-N 1 1 598.700 6.477 1 5 KKBFMO COc1ccc(C[N@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(OC)c2)cc1OC ZINC000026490374 561793151 /nfs/dbraw/zinc/79/31/51/561793151.db2.gz ZCWJIRCDTQUXJH-UHFFFAOYSA-N 1 1 599.659 5.999 1 5 KKBFMO COc1cc(OC)c2[nH]c3c(C(=O)Nc4ccc(CC[N@@H+](C)Cc5ccc(OC)c(OC)c5)cc4)cccc3c(=O)c2c1 ZINC000026493321 561793772 /nfs/dbraw/zinc/79/37/72/561793772.db2.gz PRMRHQJNNWQMNF-UHFFFAOYSA-N 1 1 581.669 5.643 1 5 KKBFMO O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CCNCCC[NH2+]CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000027520228 561863404 /nfs/dbraw/zinc/86/34/04/561863404.db2.gz PGCKQBLIVWMPFF-UHFFFAOYSA-N 1 1 620.709 5.761 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2 ZINC000027658002 561878292 /nfs/dbraw/zinc/87/82/92/561878292.db2.gz YFJYEVREPDGYRF-UHFFFAOYSA-N 1 1 631.689 6.266 1 5 KKBFMO CN(C[C@@](C)(CC[N@H+]1CC[C@@H]2[C@@H](CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000028122918 561904644 /nfs/dbraw/zinc/90/46/44/561904644.db2.gz IEDCJTYQQDVHAW-TUTZNEALSA-N 1 1 604.773 5.076 1 5 KKBFMO [NH3+][C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000028638889 561942456 /nfs/dbraw/zinc/94/24/56/561942456.db2.gz IOKUPDSNXRQGAR-PMVKFFBRSA-N 1 1 654.601 7.395 1 5 KKBFMO CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(C[NH+](C)C)o3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000036124283 562047503 /nfs/dbraw/zinc/04/75/03/562047503.db2.gz OVYGDFDMZNYEGZ-UHFFFAOYSA-N 1 1 592.744 5.503 1 5 KKBFMO CN(C[C@](C)(CC[N@H+]1CC[C@@H]2[C@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038152401 562067241 /nfs/dbraw/zinc/06/72/41/562067241.db2.gz VVBADJZHQGVACD-FLIPHLSNSA-N 1 1 620.772 5.296 1 5 KKBFMO CCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc2ncccc2c3=O)c1 ZINC000049035574 562663555 /nfs/dbraw/zinc/66/35/55/562663555.db2.gz SVTPJKZZYJPYRV-UHFFFAOYSA-N 1 1 517.626 5.911 1 5 KKBFMO Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CC[N@H+](CCCCCOc1ccc([N+](=O)[O-])cc1)C2 ZINC000049784485 562683631 /nfs/dbraw/zinc/68/36/31/562683631.db2.gz YXRBOKWYDKWBAU-UHFFFAOYSA-N 1 1 534.465 6.384 1 5 KKBFMO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059796508 562702342 /nfs/dbraw/zinc/70/23/42/562702342.db2.gz NEKFFTDGRGZXKK-ZEQKJWHPSA-N 1 1 592.496 5.554 3 5 aggregator KKBFMO CCC[N@@H+](CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@H]1CC=C(C)CC1 ZINC000066251578 562714498 /nfs/dbraw/zinc/71/44/98/562714498.db2.gz GWSZOVRIINKFTA-YTMVLYRLSA-N 1 1 546.756 8.178 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OCCF)c5[nH]c34)cc1)CC2 ZINC000066251845 562714594 /nfs/dbraw/zinc/71/45/94/562714594.db2.gz RKLKIAJAJFYRQO-UHFFFAOYSA-N 1 1 595.671 5.900 1 5 KKBFMO CC[NH+]1CCN(C[C@@H]2S[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165109 562741401 /nfs/dbraw/zinc/74/14/01/562741401.db2.gz QYWINVBBKSLXRA-AFPLUKJUSA-N 1 1 736.859 5.018 1 5 KKBFMO Cc1nc(NCCCCNc2cc[nH+]c3cc(Cl)ccc23)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C ZINC000084596870 562743875 /nfs/dbraw/zinc/74/38/75/562743875.db2.gz VRZZMODWPLIVCF-UHFFFAOYSA-N 1 1 549.031 6.431 1 5 KKBFMO CC(C)C[NH+]1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095573821 562769810 /nfs/dbraw/zinc/76/98/10/562769810.db2.gz DZWPNYUKCTXYSU-DMFHDPHMSA-N 1 1 570.663 7.309 1 5 KKBFMO COc1cc2cccnc2c(N[C@H](C)CCC[NH2+][C@H](c2nnnn2C(C)(C)C)c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c1 ZINC000095591325 562775566 /nfs/dbraw/zinc/77/55/66/562775566.db2.gz CSFKMVHCMLIAMJ-DYFWCNIKSA-N 1 1 670.775 5.027 1 5 KKBFMO CCCCCC[C@]1(CCCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C)OCC(C)(C)N1O ZINC000102229887 562812972 /nfs/dbraw/zinc/81/29/72/562812972.db2.gz NDHPWZHYIQASIG-HHHXNRCGSA-N 1 1 536.735 7.332 1 5 KKBFMO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000103765571 562825086 /nfs/dbraw/zinc/82/50/86/562825086.db2.gz NEKFFTDGRGZXKK-OZXSUGGESA-N 1 1 592.496 5.554 3 5 aggregator KKBFMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CC[N@@H+](Cc2ccc(F)c([N+](=O)[O-])c2)C1 ZINC000114100395 562827714 /nfs/dbraw/zinc/82/77/14/562827714.db2.gz NPPMCXRCRKJKTJ-HXUWFJFHSA-N 1 1 520.001 5.055 1 5 KKBFMO C/C=C1/C[N@+]2([O-])CC[C@@]34C[C@H]5[C@@H]6C[C@@H]7c8c(c9cc(OC)ccc9n8C)C[C@H]([C@@H]6CO[C@@]5(C)O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)[N@@H+]7C ZINC000255279942 717171753 /nfs/dbraw/zinc/17/17/53/717171753.db2.gz XBZCBOSPSDWMOG-LJYAVOCXSA-N 1 1 706.884 5.566 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5n(C)c34)cc2)cc1OC ZINC000026498998 561794890 /nfs/dbraw/zinc/79/48/90/561794890.db2.gz CGWQTLHTXFBCKH-UHFFFAOYSA-N 1 1 535.644 5.636 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC ZINC000026489234 561793072 /nfs/dbraw/zinc/79/30/72/561793072.db2.gz UMJQWLUQLOBZJR-UHFFFAOYSA-N 1 1 583.660 6.299 1 5 KKBFMO CCc1cc(OCCC[N@@H+](C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12 ZINC000026491516 561793410 /nfs/dbraw/zinc/79/34/10/561793410.db2.gz HNMZDGKLRKDGFQ-UHFFFAOYSA-N 1 1 597.687 6.553 1 5 KKBFMO C[N@@H+](CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027183408 561842143 /nfs/dbraw/zinc/84/21/43/561842143.db2.gz XPNXWVWCCJFVPE-UHFFFAOYSA-N 1 1 639.684 6.185 1 5 KKBFMO CN(CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O)CC[N@@H+](C)CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000027520429 561863516 /nfs/dbraw/zinc/86/35/16/561863516.db2.gz VFZBASYBHQKISE-UHFFFAOYSA-N 1 1 634.736 6.055 1 5 KKBFMO CC1(C)CC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC(C)(C)[NH2+]1 ZINC000027648338 561876203 /nfs/dbraw/zinc/87/62/03/561876203.db2.gz GTOIWWJVHWNNMO-PNFNHJRFSA-N 1 1 570.568 8.391 1 5 KKBFMO COc1ccc([C@H](c2ccc(OC[C@@H](O)C[NH+]3CCN(C)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529119 561933756 /nfs/dbraw/zinc/93/37/56/561933756.db2.gz AZMYTHBVRWQUGM-RHBXAEEVSA-N 1 1 546.711 6.169 1 5 KKBFMO COc1ccc([C@H](c2ccc(OC[C@H](O)C[NH+]3CCN(Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529292 561933990 /nfs/dbraw/zinc/93/39/90/561933990.db2.gz YAWPPIAPUSJCAG-KKMSLZIYSA-N 1 1 622.809 7.739 1 5 KKBFMO O=[N+]([O-])c1ccc(Cn2c3ccccc3c3c2[C@@H]2Oc4c5c(ccc4O)C[C@H]4[N@@H+](CC6CC6)CC[C@]52[C@@]4(O)C3)cc1 ZINC000029552806 562031461 /nfs/dbraw/zinc/03/14/61/562031461.db2.gz UNOJOLJKLHRHKV-OUDZLNJNSA-N 1 1 549.627 5.003 1 5 KKBFMO C[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Sc2ccccc21 ZINC000040866581 562081443 /nfs/dbraw/zinc/08/14/43/562081443.db2.gz HSWFDFXDSSMRAL-UHFFFAOYSA-N 1 1 516.667 5.252 1 5 KKBFMO CCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000049777299 562679876 /nfs/dbraw/zinc/67/98/76/562679876.db2.gz NRTNJADFJCRFNL-UHFFFAOYSA-N 1 1 544.692 7.296 1 5 KKBFMO COc1cc2c(c3c1OCO3)CCN(C)[C@H]2Cc1ccc(Oc2cc(C[C@H]3c4cc(OC)c(OC)c(OC)c4CC[N+]3(C)C)ccc2OC)cc1 ZINC000049889174 562691832 /nfs/dbraw/zinc/69/18/32/562691832.db2.gz UNLANLZLFACELM-LQJZCPKCSA-N 1 1 697.849 6.939 1 5 KKBFMO C[n+]1ccc(C=Cc2cc3nc2c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)cc1 ZINC000049933135 562694904 /nfs/dbraw/zinc/69/49/04/562694904.db2.gz XCMBQWRKANNLHC-UHFFFAOYSA-O 1 1 732.911 12.533 1 5 KKBFMO COc1ccc([C@@H]2[C@H](c3ccccc3)[NH2+][C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC ZINC000064549726 562708146 /nfs/dbraw/zinc/70/81/46/562708146.db2.gz SQZLNIAJCUCCDV-KZKDOPAFSA-N 1 1 621.646 5.330 1 5 KKBFMO CC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 ZINC000067809102 562715590 /nfs/dbraw/zinc/71/55/90/562715590.db2.gz DMBXAIHFQXVVDB-WJOKGBTCSA-N 1 1 653.563 7.741 1 5 KKBFMO CC[NH+]1CCN(C[C@@H]2S[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165101 562741336 /nfs/dbraw/zinc/74/13/36/562741336.db2.gz QYWINVBBKSLXRA-VBTAUBHQSA-N 1 1 736.859 5.018 1 5 KKBFMO C[NH+]1CCN(c2cc(Cl)c(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)cc2[N+](=O)[O-])CC1 ZINC000095584480 562773237 /nfs/dbraw/zinc/77/32/37/562773237.db2.gz WAOVAJCAKPXMIZ-UHFFFAOYSA-N 1 1 508.003 5.529 1 5 KKBFMO CC[N@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)C=C[C@@](OC(=O)c7cccc8cc9ccccc9cc87)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 ZINC000095616253 562787852 /nfs/dbraw/zinc/78/78/52/562787852.db2.gz WRZZBBIEQQEFQJ-CBNHCOALSA-N 1 1 743.897 6.458 1 5 KKBFMO COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2 ZINC000096926845 562802377 /nfs/dbraw/zinc/80/23/77/562802377.db2.gz DHXQQZZDCUKKTN-UHFFFAOYSA-N 1 1 629.093 5.427 1 5 KKBFMO COc1cc(OC(=O)[C@H]2CC[C@H]([N@@H+](C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000102167332 562812829 /nfs/dbraw/zinc/81/28/29/562812829.db2.gz MRXGJIZZXAOMMW-DWZQVCMKSA-N 1 1 625.762 7.579 1 5 KKBFMO CCN(CC)C(=O)[C@H]1CCCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103174315 562815013 /nfs/dbraw/zinc/81/50/13/562815013.db2.gz ZTYNNCQHTMEQEA-HSZRJFAPSA-N 1 1 573.528 6.013 1 5 KKBFMO CCN(CC)C(=O)[C@H]1CCCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103174315 562815014 /nfs/dbraw/zinc/81/50/14/562815014.db2.gz ZTYNNCQHTMEQEA-HSZRJFAPSA-N 1 1 573.528 6.013 1 5 KKBFMO CCN(CC)C(=O)[C@H]1CCCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc21 ZINC000103203479 562816276 /nfs/dbraw/zinc/81/62/76/562816276.db2.gz OAYSJFKRZQXYJT-XMMPIXPASA-N 1 1 543.502 6.004 1 5 KKBFMO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]/C[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000299829708 562884980 /nfs/dbraw/zinc/88/49/80/562884980.db2.gz HWHUCMMGDVGAHQ-BGLCANLKSA-N 1 1 582.579 8.346 1 5 KKBFMO O=C(c1ccc(OCCN2CCOCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2+][C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299857856 562892331 /nfs/dbraw/zinc/89/23/31/562892331.db2.gz DEJONHSBCOJCNX-IEFDIXSJSA-N 1 1 618.690 5.081 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(O)c(OC)cc3c1[C@H](C2)[N@H+](C)CC3 ZINC000070454672 565120185 /nfs/dbraw/zinc/12/01/85/565120185.db2.gz UHNJSPPHBVEANW-QBIGCNGASA-N 1 1 624.734 6.872 1 5 biogenic,in-vitro KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(O)c(OC)cc3c1[C@H](C2)[N@@H+](C)CC3 ZINC000070454672 565120189 /nfs/dbraw/zinc/12/01/89/565120189.db2.gz UHNJSPPHBVEANW-QBIGCNGASA-N 1 1 624.734 6.872 1 5 biogenic,in-vitro KKBFMO COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@@H]3[N@@H+](C)CC2)CC[N+]1(C)[O-] ZINC000238770600 717163052 /nfs/dbraw/zinc/16/30/52/717163052.db2.gz BJIBONWGTYBODI-NGYPEZQGSA-N 1 1 638.761 7.175 1 5 KKBFMO C/C=C1/C[N@+]2([O-])CC[C@@H]3c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@]34/C=C/C1=COC[C@@H]2[C@H]1C[C@H]1c3c(c4cc(OC)ccc4n3C)C[C@@H]2[N@@H+]1C ZINC000255222592 717171716 /nfs/dbraw/zinc/17/17/16/717171716.db2.gz KGWJLSSPCMIMGI-OGJSBMQUSA-N 1 1 688.869 6.142 1 5 KKBFMO COc1ccc2[nH]c3c(c2c1)c(C)c1c(ccnc1NCCC[N@H+](C)CCCNc1ccc2ncn4c2c1c(=O)c1ccccc14)c3C ZINC000005543909 561696526 /nfs/dbraw/zinc/69/65/26/561696526.db2.gz ODYSCXWHTBLJEX-UHFFFAOYSA-N 1 1 637.788 7.483 1 5 KKBFMO COc1ccc2[nH]c3c(c2c1)c(C)c1c(ccnc1NCCC[N@@H+](C)CCCNc1ccc2ncn4c2c1c(=O)c1ccccc14)c3C ZINC000005543909 561696528 /nfs/dbraw/zinc/69/65/28/561696528.db2.gz ODYSCXWHTBLJEX-UHFFFAOYSA-N 1 1 637.788 7.483 1 5 KKBFMO C[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)Nc2ccccc2)c1 ZINC000013781326 561729280 /nfs/dbraw/zinc/72/92/80/561729280.db2.gz JLIDJRGQAIERBG-UHFFFAOYSA-N 1 1 508.574 6.458 1 5 KKBFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013864708 561735260 /nfs/dbraw/zinc/73/52/60/561735260.db2.gz XRFFIVNZOJUHBC-UHFFFAOYSA-N 1 1 530.665 6.906 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC ZINC000026479937 561791579 /nfs/dbraw/zinc/79/15/79/561791579.db2.gz JNCBZRYFHPALCW-UHFFFAOYSA-N 1 1 551.643 5.634 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC ZINC000026487290 561792622 /nfs/dbraw/zinc/79/26/22/561792622.db2.gz ZLPXBISRUBFACK-UHFFFAOYSA-N 1 1 568.695 6.238 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccccc1NC(=O)c1cccc3c(=O)c4cccc(OC)c4[nH]c13)CC2 ZINC000026492007 561793523 /nfs/dbraw/zinc/79/35/23/561793523.db2.gz DSDAYTSUDNBYCX-UHFFFAOYSA-N 1 1 563.654 5.560 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5oc34)cc2)cc1OC ZINC000026493628 561793874 /nfs/dbraw/zinc/79/38/74/561793874.db2.gz CBWZBPIGINMFPR-UHFFFAOYSA-N 1 1 552.627 5.769 1 5 KKBFMO CCOc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(OCC)cc4)c-3c/c2=[NH+]\CCN(CC)CC)cc1 ZINC000027653091 561876942 /nfs/dbraw/zinc/87/69/42/561876942.db2.gz SXBWSTPADAKLAI-WUZYOQQESA-N 1 1 549.719 6.914 1 5 KKBFMO COc1cc2c3cnc4cc5c(cc4c3n(CC[N@@H+](Cc3ccccc3)C(C)(C)C)c(=O)c2cc1OC)OCO5 ZINC000028521230 561929322 /nfs/dbraw/zinc/92/93/22/561929322.db2.gz JXLPQNBZAHZTEV-UHFFFAOYSA-N 1 1 539.632 5.750 1 5 KKBFMO COc1cc(/C=C/C(=O)OCCCCC[N@@H+](C)CCCCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028639242 561942556 /nfs/dbraw/zinc/94/25/56/561942556.db2.gz MNOJZZYREYUSNS-FMQUCBEESA-N 1 1 627.778 7.705 1 5 KKBFMO COc1cc(C(=O)OC2CCC([N@@H+](C)C3CCC(OC(=O)c4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000028967100 561985241 /nfs/dbraw/zinc/98/52/41/561985241.db2.gz VWANBLJLTNWLTK-UHFFFAOYSA-N 1 1 625.762 7.587 1 5 KKBFMO C[NH+]1CCN(c2cc3c(cc2Cl)CCN3C(=O)Cc2ccc(Cl)c(NC(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1 ZINC000049605422 562665847 /nfs/dbraw/zinc/66/58/47/562665847.db2.gz OHKKVEOFJWTKGQ-UHFFFAOYSA-N 1 1 583.476 5.429 1 5 KKBFMO COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@H](c2ccccc2)[NH2+][C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064549735 562708126 /nfs/dbraw/zinc/70/81/26/562708126.db2.gz BKXPSTDRLRHBDC-PPYDQSFFSA-N 1 1 596.039 5.967 1 5 KKBFMO C[NH+]1CCN(C(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1 ZINC000072148898 562729912 /nfs/dbraw/zinc/72/99/12/562729912.db2.gz HNCDDGJTSXOQNV-UHFFFAOYSA-N 1 1 669.707 7.828 1 5 KKBFMO CCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000084652157 562746465 /nfs/dbraw/zinc/74/64/65/562746465.db2.gz BIWGLWXGEPTCNE-UHFFFAOYSA-N 1 1 516.638 6.516 1 5 KKBFMO [NH3+][C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccccc1 ZINC000084742205 562752264 /nfs/dbraw/zinc/75/22/64/562752264.db2.gz DWPLTKCPMPAYLM-BGBZWTTGSA-N 1 1 586.604 6.376 1 5 KKBFMO CN1CCC(/[NH+]=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095571761 562769213 /nfs/dbraw/zinc/76/92/13/562769213.db2.gz YKWHVEFXVMIACL-MDAYZVFASA-N 1 1 528.582 6.283 1 5 KKBFMO C=C1N=C(C)C(C(=O)OCCCCCCOC(=O)C2C(=C)[NH2+]C(=C)C(C(=O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095611955 562785181 /nfs/dbraw/zinc/78/51/81/562785181.db2.gz RZJSTKKJVDYIOA-AJLJLUONSA-N 1 1 774.824 8.126 1 5 KKBFMO C[N@H+]1CCC[C@@H]1CCNC(=O)c1cn2c3cc4ccccc4cc3oc3c(N4CC[C@H](c5cnccn5)C4)c(F)cc(c1=O)c32 ZINC000100376300 562806891 /nfs/dbraw/zinc/80/68/91/562806891.db2.gz WOQIDNWTQOYDLF-BJKOFHAPSA-N 1 1 604.686 5.489 1 5 in-man KKBFMO CCCCCC[C@@]1(CCCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C)OCC(C)(C)N1O ZINC000102229885 562812966 /nfs/dbraw/zinc/81/29/66/562812966.db2.gz NDHPWZHYIQASIG-MHZLTWQESA-N 1 1 536.735 7.332 1 5 KKBFMO CCN(CC)C(=O)[C@H]1CCCC[N@@H+]1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103204623 562816385 /nfs/dbraw/zinc/81/63/85/562816385.db2.gz CIRONTZJNGLJOR-XMMPIXPASA-N 1 1 543.502 6.004 1 5 KKBFMO CCN(CC)C(=O)[C@H]1CCCC[N@H+]1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103204623 562816386 /nfs/dbraw/zinc/81/63/86/562816386.db2.gz CIRONTZJNGLJOR-XMMPIXPASA-N 1 1 543.502 6.004 1 5 KKBFMO C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CCc1ccc2ccccc2n1)c(C)c3CC ZINC000299871380 562895691 /nfs/dbraw/zinc/89/56/91/562895691.db2.gz YIAZNFVHGDWSNR-NOBLJRNRSA-N 1 1 734.857 7.810 1 5 KKBFMO C[N@@H+](CCCOc1ccc2c(c1)oc(=O)c1ccccc21)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1 ZINC000653837818 562914737 /nfs/dbraw/zinc/91/47/37/562914737.db2.gz FFAOXMVJVQDCQO-UHFFFAOYSA-N 1 1 578.709 7.349 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000085772793 553686563 /nfs/dbraw/zinc/68/65/63/553686563.db2.gz XOKSQIGOCSEXEF-HMRFYLJESA-N 1 1 638.761 7.175 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4nc5ccccc5nc43)cc2)cc1OC ZINC000013603144 561721614 /nfs/dbraw/zinc/72/16/14/561721614.db2.gz BEZUGFNZJAOBJX-UHFFFAOYSA-N 1 1 522.605 5.563 1 5 KKBFMO C[N@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1 ZINC000014947417 561744653 /nfs/dbraw/zinc/74/46/53/561744653.db2.gz YITSBGUNCGEFBD-UHFFFAOYSA-N 1 1 629.798 6.608 1 5 KKBFMO C[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1 ZINC000014947417 561744655 /nfs/dbraw/zinc/74/46/55/561744655.db2.gz YITSBGUNCGEFBD-UHFFFAOYSA-N 1 1 629.798 6.608 1 5 KKBFMO C[N@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1 ZINC000014947415 561744773 /nfs/dbraw/zinc/74/47/73/561744773.db2.gz NSHKRWLPXPEHTJ-UHFFFAOYSA-N 1 1 615.771 6.218 1 5 KKBFMO C[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1 ZINC000014947415 561744775 /nfs/dbraw/zinc/74/47/75/561744775.db2.gz NSHKRWLPXPEHTJ-UHFFFAOYSA-N 1 1 615.771 6.218 1 5 KKBFMO CCOC(=O)C1=C(Cl)N=C(C)N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000026474096 561790794 /nfs/dbraw/zinc/79/07/94/561790794.db2.gz WAVBRYFJXCNMAJ-JGCGQSQUSA-N 1 1 641.124 7.376 1 5 KKBFMO CCOC(=O)C1=C(COCC[N@@H+](Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)N=C(C)N(C(=O)OC)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000026478930 561791446 /nfs/dbraw/zinc/79/14/46/561791446.db2.gz YLSZATVILXMDME-WJOKGBTCSA-N 1 1 669.562 6.979 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC ZINC000026483186 561792013 /nfs/dbraw/zinc/79/20/13/561792013.db2.gz DLWIITOABJLWFP-UHFFFAOYSA-N 1 1 551.643 5.634 1 5 KKBFMO CC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 ZINC000026484103 561792146 /nfs/dbraw/zinc/79/21/46/561792146.db2.gz DMBXAIHFQXVVDB-HKBQPEDESA-N 1 1 653.563 7.741 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C(N(C)C)=N1 ZINC000026484763 561792219 /nfs/dbraw/zinc/79/22/19/561792219.db2.gz NIHLNHYHDNICJK-PGUFJCEWSA-N 1 1 663.775 7.087 1 5 KKBFMO CC1=NC(C)=C(C(=O)OCC2CC2)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](CCCc1ccccc1)Cc1ccccc1 ZINC000026487156 561792511 /nfs/dbraw/zinc/79/25/11/561792511.db2.gz BEUHMPXBMIGEPN-UMSFTDKQSA-N 1 1 624.738 6.869 1 5 KKBFMO COc1ccc(C[N@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(OC)c2)cc1OC ZINC000026497286 561794537 /nfs/dbraw/zinc/79/45/37/561794537.db2.gz JXZRRBRNULIVBJ-UHFFFAOYSA-N 1 1 569.633 5.773 1 5 KKBFMO CN(C[C@@H](CC[NH+]1CCC2(CS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000026579495 561804886 /nfs/dbraw/zinc/80/48/86/561804886.db2.gz WJKSMIKOFOWSCB-JOCHJYFZSA-N 1 1 652.622 5.517 1 5 KKBFMO COc1ccc(CN(CC[N@@H+](C)CCCCCCNC(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc32)c2ccccn2)cc1 ZINC000028247308 561910862 /nfs/dbraw/zinc/91/08/62/561910862.db2.gz CCLANJAQOUQKCP-UHFFFAOYSA-N 1 1 646.793 5.822 1 5 KKBFMO COc1cc2c3cnc4cc5c(cc4c3n(CC[N@@H+](Cc3ccccc3)C(C)C)c(=O)c2cc1OC)OCO5 ZINC000028477000 561928450 /nfs/dbraw/zinc/92/84/50/561928450.db2.gz XYRZFYWJJYQIPV-UHFFFAOYSA-N 1 1 525.605 5.359 1 5 KKBFMO CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCC[N@@H+](C)Cc3ccccc3)c21 ZINC000028522492 561929508 /nfs/dbraw/zinc/92/95/08/561929508.db2.gz PRAQAUWIAVHVTJ-UHFFFAOYSA-N 1 1 675.856 6.827 1 5 KKBFMO COc1ccc([C@H](c2ccc(OC[C@H](O)C[NH+]3CCN(C)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529123 561933747 /nfs/dbraw/zinc/93/37/47/561933747.db2.gz AZMYTHBVRWQUGM-JQMWFGOGSA-N 1 1 546.711 6.169 1 5 KKBFMO O=[N+]([O-])c1cccc(-c2cc(CN3C[C@H]4CC[C@@H](C3)[N@@H+]4Cc3ccnc(-c4cccc([N+](=O)[O-])c4)c3)ccn2)c1 ZINC000028707581 561950046 /nfs/dbraw/zinc/95/00/46/561950046.db2.gz NPDBDOCCYYTVIN-HNRBIFIRSA-N 1 1 536.592 5.476 1 5 KKBFMO O=[N+]([O-])c1cccc(Cn2c3ccccc3c3c2[C@@H]2Oc4c5c(ccc4O)C[C@H]4[N@@H+](CC6CC6)CC[C@]52[C@@]4(O)C3)c1 ZINC000029551605 562031170 /nfs/dbraw/zinc/03/11/70/562031170.db2.gz WIGQMGLGKXXZJZ-OUDZLNJNSA-N 1 1 549.627 5.003 1 5 KKBFMO CN(C[C@](C)(CC[N@H+]1CC[C@H]2[C@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038152402 562067268 /nfs/dbraw/zinc/06/72/68/562067268.db2.gz VVBADJZHQGVACD-MSIZFFOJSA-N 1 1 620.772 5.296 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC ZINC000049605706 562666232 /nfs/dbraw/zinc/66/62/32/562666232.db2.gz BSQIXBSTVWCXFK-UHFFFAOYSA-N 1 1 553.634 6.155 1 5 KKBFMO c1ccc2c(c1)[nH]c1c2c(NCCCCCCCNc2[nH+]c3ccccc3c3[nH]c4ccccc4c32)nc2ccccc12 ZINC000049757087 562675507 /nfs/dbraw/zinc/67/55/07/562675507.db2.gz TZPGAWIZDUGSMT-UHFFFAOYSA-N 1 1 562.721 9.527 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2 ZINC000049757220 562675731 /nfs/dbraw/zinc/67/57/31/562675731.db2.gz UXDKFOLHVRBYPP-UHFFFAOYSA-N 1 1 595.656 6.109 1 5 KKBFMO COc1ccc(/C=C/C(=O)OCCC[N@@H+](C)CCCOC(=O)c2c3ccccc3c(Cl)c3ccccc32)cc1OC ZINC000049777471 562680077 /nfs/dbraw/zinc/68/00/77/562680077.db2.gz UNJUCHFRFDMXFA-BMRADRMJSA-N 1 1 576.089 6.789 1 5 KKBFMO CCC[N@@H+](CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@H]1CC=C(C)CC1 ZINC000066258740 562715040 /nfs/dbraw/zinc/71/50/40/562715040.db2.gz QWFONOAMEWOARC-IAPPQJPRSA-N 1 1 548.728 7.025 1 5 KKBFMO O=C([C@@H]1CCCC[N@H+]1Cc1c2ccccc2cc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000084758618 562752685 /nfs/dbraw/zinc/75/26/85/562752685.db2.gz KFCVHFVOZOAKEF-PMERELPUSA-N 1 1 508.622 5.605 1 5 KKBFMO O=C1c2ccccc2C(=O)N1CCCCN1CCN(CC/[NH+]=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000095606487 562782127 /nfs/dbraw/zinc/78/21/27/562782127.db2.gz VPTNFWOVFKGLBD-DGCBYWKDSA-N 1 1 744.727 7.775 1 5 KKBFMO CCN(CC)C(=O)[C@@H]1CCCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc21 ZINC000103203477 562816263 /nfs/dbraw/zinc/81/62/63/562816263.db2.gz OAYSJFKRZQXYJT-DEOSSOPVSA-N 1 1 543.502 6.004 1 5 KKBFMO CCN(CC)C(=O)[C@H]1CCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103216627 562817139 /nfs/dbraw/zinc/81/71/39/562817139.db2.gz FZYXWDUTZSIIRC-JOCHJYFZSA-N 1 1 559.501 5.623 1 5 KKBFMO CCN(CC)C(=O)[C@H]1CCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc21 ZINC000103216627 562817140 /nfs/dbraw/zinc/81/71/40/562817140.db2.gz FZYXWDUTZSIIRC-JOCHJYFZSA-N 1 1 559.501 5.623 1 5 KKBFMO COc1cc(/C=C/OC(=O)[C@H]2CC[C@H]([N@@H+](C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150555129 562844702 /nfs/dbraw/zinc/84/47/02/562844702.db2.gz QZENZUPUZLKGQA-UYXYOZNJSA-N 1 1 651.800 8.188 1 5 KKBFMO CCC[N@@H+](CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@@H]1CC=C(C)CC1 ZINC000169306343 562853554 /nfs/dbraw/zinc/85/35/54/562853554.db2.gz GWSZOVRIINKFTA-XRKRLSELSA-N 1 1 546.756 8.178 1 5 KKBFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)nccc2Oc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)cc1F ZINC000299835416 562886853 /nfs/dbraw/zinc/88/68/53/562886853.db2.gz DXJDUCFAXKOKMD-UHFFFAOYSA-N 1 1 720.714 6.136 1 5 KKBFMO O=C(c1ccc(OCCN2CCOCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2+][C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299857857 562892333 /nfs/dbraw/zinc/89/23/33/562892333.db2.gz DEJONHSBCOJCNX-LABVJWKOSA-N 1 1 618.690 5.081 1 5 KKBFMO COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)[N+](C)(C)CC4 ZINC000238745066 717162205 /nfs/dbraw/zinc/16/22/05/717162205.db2.gz XZXPPGQYMYBQBF-IHLOFXLRSA-O 1 1 623.770 7.004 1 5 KKBFMO Oc1cc(O)cc(-c2c3ccc(cc4ccc([nH]4)c(-c4cc(O)cc(O)c4)c4nc(cc5ccc2[nH]5)CC4)n3)c1 ZINC000003991133 561693470 /nfs/dbraw/zinc/69/34/70/561693470.db2.gz WXEOZKVCUODXOG-UHFFFAOYSA-N 1 1 528.568 6.534 1 5 KKBFMO CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCC[N@@H+](Cc2ccccc2)Cc2ccc3ccccc3c2)C=N1 ZINC000026470935 561790526 /nfs/dbraw/zinc/79/05/26/561790526.db2.gz RHSABWKNCZHQRT-UUWRZZSWSA-N 1 1 620.706 7.198 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCCc2ccc(NC(=O)c3cccc4c3[nH]c3c(N)cccc3c4=O)cc2)cc1OC ZINC000026482590 561791854 /nfs/dbraw/zinc/79/18/54/561791854.db2.gz JSNGMAOUHVFCBO-UHFFFAOYSA-N 1 1 564.686 5.988 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2 ZINC000026482222 561791872 /nfs/dbraw/zinc/79/18/72/561791872.db2.gz IXDFGPYSAINEGZ-UHFFFAOYSA-N 1 1 563.654 5.560 1 5 KKBFMO CCCC[N@@H+](C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F ZINC000027185658 561842520 /nfs/dbraw/zinc/84/25/20/561842520.db2.gz GABTVSUVFKJREE-UHFFFAOYSA-N 1 1 590.652 6.348 1 5 KKBFMO CCN(CC)CC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027639332 561874926 /nfs/dbraw/zinc/87/49/26/561874926.db2.gz QETMIYRHIXHGJK-MHTZHOPKSA-N 1 1 530.503 7.423 1 5 KKBFMO CC[N@@H+]1CCC[C@@H](/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653176 561876897 /nfs/dbraw/zinc/87/68/97/561876897.db2.gz LROYQWYDRRJRTL-RUFHTUCISA-N 1 1 542.514 7.566 1 5 KKBFMO CC[N@H+]1CCC[C@@H](/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653176 561876899 /nfs/dbraw/zinc/87/68/99/561876899.db2.gz LROYQWYDRRJRTL-RUFHTUCISA-N 1 1 542.514 7.566 1 5 KKBFMO COc1ccc([C@@H](c2ccc(OC[C@H](O)C[NH+]3CCN(Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529290 561933909 /nfs/dbraw/zinc/93/39/09/561933909.db2.gz YAWPPIAPUSJCAG-DFABAFTESA-N 1 1 622.809 7.739 1 5 KKBFMO COc1cc(/C=C/C(=O)OCCC[N@@H+](C)CCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028638033 561941932 /nfs/dbraw/zinc/94/19/32/561941932.db2.gz LFHLFIOEMVBCLR-WUKNDPDISA-N 1 1 628.766 6.076 1 5 KKBFMO COc1cc(/C=C/C(=O)OCCCN(C)CC[N@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028638033 561941933 /nfs/dbraw/zinc/94/19/33/561941933.db2.gz LFHLFIOEMVBCLR-WUKNDPDISA-N 1 1 628.766 6.076 1 5 KKBFMO COc1cc(/C=C/C(=O)OCCCN(C)CC[N@@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028638033 561941934 /nfs/dbraw/zinc/94/19/34/561941934.db2.gz LFHLFIOEMVBCLR-WUKNDPDISA-N 1 1 628.766 6.076 1 5 KKBFMO [NH3+][C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000028638892 561942421 /nfs/dbraw/zinc/94/24/21/561942421.db2.gz IOKUPDSNXRQGAR-ITNCCAMPSA-N 1 1 654.601 7.395 1 5 KKBFMO CCCN(CCNC(=O)c1cccc2nc3cccc(C)c3nc21)CC[N@@H+](CCC)CCNC(=O)c1cccc2nc3cccc(C)c3nc21 ZINC000029212823 562006055 /nfs/dbraw/zinc/00/60/55/562006055.db2.gz ZDLLLNHMLARKOL-UHFFFAOYSA-N 1 1 670.862 6.080 1 5 KKBFMO C[C@H](CNCC[NH2+]C[C@@H](C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O)N1C(=O)c2cccc3c4cc(C(F)(F)F)ccc4cc(c32)C1=O ZINC000029407380 562020887 /nfs/dbraw/zinc/02/08/87/562020887.db2.gz LZZTUFBIWSMRLC-WOJBJXKFSA-N 1 1 697.670 5.922 1 5 KKBFMO O=[N+]([O-])c1ccccc1Cn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029551602 562031188 /nfs/dbraw/zinc/03/11/88/562031188.db2.gz UXIZBUTYZNAZLF-OUDZLNJNSA-N 1 1 549.627 5.003 1 5 KKBFMO CN(C[C@@](C)(CC[N@H+]1CC[C@@H]2[C@H](CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038152413 562067259 /nfs/dbraw/zinc/06/72/59/562067259.db2.gz IEDCJTYQQDVHAW-WQLKBYKJSA-N 1 1 604.773 5.076 1 5 KKBFMO O=C([C@H]1CCC[N@@H+](CCC2c3ccccc3-c3ccccc32)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000049032623 562663352 /nfs/dbraw/zinc/66/33/52/562663352.db2.gz RYXVUGJQISKIFI-QHCPKHFHSA-N 1 1 510.638 5.158 1 5 KKBFMO CCCCCCNC(=O)Oc1cccc(C[N@@H+](C)CCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000049047241 562663733 /nfs/dbraw/zinc/66/37/33/562663733.db2.gz VVHBVIYSSIUBAX-UHFFFAOYSA-N 1 1 530.665 6.906 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCCN2CCC(NC(=O)c3cccc4c(=O)c5ccccc5sc34)CC2)cc1OC ZINC000049604994 562665157 /nfs/dbraw/zinc/66/51/57/562665157.db2.gz GTQOCRCLMOMKAD-UHFFFAOYSA-N 1 1 573.759 5.191 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2 ZINC000049761964 562676258 /nfs/dbraw/zinc/67/62/58/562676258.db2.gz KNHAPSGCAQJAPG-UHFFFAOYSA-N 1 1 580.641 5.717 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NC(=O)COc3ccc4sc5ccccc5c(=O)c4c3)cc2)cc1OC ZINC000049917954 562694195 /nfs/dbraw/zinc/69/41/95/562694195.db2.gz CRCWEGWNLBKQBQ-UHFFFAOYSA-N 1 1 598.721 6.003 1 5 KKBFMO CCC[N@@H+](CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@H]1CC=C(C)CC1 ZINC000066251577 562714492 /nfs/dbraw/zinc/71/44/92/562714492.db2.gz GWSZOVRIINKFTA-PXJZQJOASA-N 1 1 546.756 8.178 1 5 KKBFMO Cc1nc(NCCCNc2cc[nH+]c3cc(Cl)ccc23)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C ZINC000084586955 562743442 /nfs/dbraw/zinc/74/34/42/562743442.db2.gz PQVNFTGMPLOBAQ-UHFFFAOYSA-N 1 1 535.004 6.041 1 5 KKBFMO CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc32)nc2ccc(NCCCCCCCC[NH3+])cn21 ZINC000095560779 562763149 /nfs/dbraw/zinc/76/31/49/562763149.db2.gz QFZCZRKHVMVAFN-UHFFFAOYSA-N 1 1 507.726 8.229 1 5 KKBFMO C=C1N=C(C)C(C(=O)OCCCCCCOC(=O)C2C(=C)[NH2+]C(=C)C(C(=O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095611956 562785143 /nfs/dbraw/zinc/78/51/43/562785143.db2.gz RZJSTKKJVDYIOA-HDBNIXMASA-N 1 1 774.824 8.126 1 5 KKBFMO CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)c1ccc(C[NH+]2CCN(C)CC2)cc1 ZINC000096928305 562802872 /nfs/dbraw/zinc/80/28/72/562802872.db2.gz WWENZQRXUNKHJQ-UHFFFAOYSA-N 1 1 659.143 5.873 1 5 KKBFMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCC[N@@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000114097886 562827571 /nfs/dbraw/zinc/82/75/71/562827571.db2.gz QUWJIOIQPOEQCW-JOCHJYFZSA-N 1 1 516.038 5.306 1 5 KKBFMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)cc1 ZINC000085935236 717137449 /nfs/dbraw/zinc/13/74/49/717137449.db2.gz DXXYTRVGRHKWQU-HTSRCNBVSA-N 1 1 654.804 7.078 1 5 KKBFMO CC1=NC(C)=C(C(=O)OCC2CC2)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCC[N@@H+](CCCc1ccccc1)Cc1ccccc1 ZINC000026487150 561792503 /nfs/dbraw/zinc/79/25/03/561792503.db2.gz BEUHMPXBMIGEPN-UUWRZZSWSA-N 1 1 624.738 6.869 1 5 KKBFMO COc1ccc([C@@H](c2ccc(OC[C@H](O)C[NH+]3CCN(C)CC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028529121 561933717 /nfs/dbraw/zinc/93/37/17/561933717.db2.gz AZMYTHBVRWQUGM-ZADIWHOSSA-N 1 1 546.711 6.169 1 5 KKBFMO COc1cc(/C=C/C(=O)OCCCCCCC[N@@H+](C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028637237 561941598 /nfs/dbraw/zinc/94/15/98/561941598.db2.gz IILMKHOAPJVXGM-WCWDXBQESA-N 1 1 683.886 9.265 1 5 KKBFMO C=C1[NH2+]C(=C)C(C(=O)O[C@H](C)CN(C)C[C@@H]2COc3ccccc3O2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000029204282 562004885 /nfs/dbraw/zinc/00/48/85/562004885.db2.gz XICJUBHECCAKFW-VZAMCCPMSA-N 1 1 579.650 5.325 1 5 KKBFMO CCCCCCNC(=O)Oc1cccc(C[N@@H+](CCC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000049777142 562679695 /nfs/dbraw/zinc/67/96/95/562679695.db2.gz LVHYHPPSQCHATE-UHFFFAOYSA-N 1 1 544.692 7.296 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3cc(Cl)cc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071315821 562717744 /nfs/dbraw/zinc/71/77/44/562717744.db2.gz FUQWZVJCQBFQAV-UHFFFAOYSA-N 1 1 598.099 6.214 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3cc(F)cc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 ZINC000071318809 562718591 /nfs/dbraw/zinc/71/85/91/562718591.db2.gz NFWZREKCNOYOJH-UHFFFAOYSA-N 1 1 581.644 5.699 1 5 KKBFMO CC[NH+]1CCN(C[C@H]2S[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165094 562741381 /nfs/dbraw/zinc/74/13/81/562741381.db2.gz QYWINVBBKSLXRA-FJQKOURKSA-N 1 1 736.859 5.018 1 5 KKBFMO CC(C)(C)CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc32)[nH+]c2ccc(Br)cn21 ZINC000095558306 562762424 /nfs/dbraw/zinc/76/24/24/562762424.db2.gz KWXDGOQJSFKEMW-UHFFFAOYSA-N 1 1 500.484 8.697 1 5 KKBFMO COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CC[NH+](C)CC2)cc1Cl ZINC000095584541 562773286 /nfs/dbraw/zinc/77/32/86/562773286.db2.gz YUTCLQRXYAPUDF-UHFFFAOYSA-N 1 1 538.029 5.538 1 5 KKBFMO C=C1N=C(C)C(C(=O)OCCCCCCCCOC(=O)C2C(=C)[NH2+]C(=C)C(C(=O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095613319 562786238 /nfs/dbraw/zinc/78/62/38/562786238.db2.gz NREREUAMJGGNIM-MQKGAAJKSA-N 1 1 802.878 8.907 1 5 KKBFMO CC[N@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@](OC(=O)c5cccc7cc8ccccc8cc75)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@@H]32)[C@@H]14 ZINC000095615860 562787585 /nfs/dbraw/zinc/78/75/85/562787585.db2.gz SVQZMDGNMSSNQC-RTGUBXAMSA-N 1 1 775.939 6.307 1 5 KKBFMO CCN(CC)C(=O)[C@@H]1CCC[N@H+]1Cc1c(Br)c2ccc(OC)c(Br)c2c2cc(OC)c(OC)cc21 ZINC000103174189 562815022 /nfs/dbraw/zinc/81/50/22/562815022.db2.gz FMDSQPJLTLTJCK-FQEVSTJZSA-N 1 1 608.371 6.377 1 5 KKBFMO COc1cc(/C=C/OC(=O)[C@H]2CC[C@@H]([N@@H+](C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc54)CC3)CC2)cc(OC)c1OC ZINC000150607243 562848070 /nfs/dbraw/zinc/84/80/70/562848070.db2.gz QZENZUPUZLKGQA-VWDLKQMGSA-N 1 1 651.800 8.188 1 5 KKBFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 ZINC000161474585 562849189 /nfs/dbraw/zinc/84/91/89/562849189.db2.gz BWMIXNFPFRIESN-LQJZCPKCSA-N 1 1 697.849 6.939 1 5 KKBFMO O=C([N-]S(=O)(=O)c1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(Cl)c1 ZINC000165302367 562850107 /nfs/dbraw/zinc/85/01/07/562850107.db2.gz CGCOBDOAXOWJOD-UHFFFAOYSA-N 1 1 859.833 7.936 1 5 KKBFMO CCC[N@@H+](CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@@H]1CC=C(C)CC1 ZINC000169305943 562853471 /nfs/dbraw/zinc/85/34/71/562853471.db2.gz QWFONOAMEWOARC-XTEPFMGCSA-N 1 1 548.728 7.025 1 5 KKBFMO O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@H](C[N@H+]1Cc1c4ccccc4cc4ccccc41)[C@@H]23)c1ccc(Cl)cc1 ZINC000299835104 562886706 /nfs/dbraw/zinc/88/67/06/562886706.db2.gz KLMHCAKPDNUCFZ-TUHVWFNXSA-N 1 1 551.174 8.374 1 5 KKBFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(F)cc3[N+](=O)[O-])cc1)CC2 ZINC000473134453 562900542 /nfs/dbraw/zinc/90/05/42/562900542.db2.gz CNIWCNATXVWMIG-UHFFFAOYSA-N 1 1 598.631 5.857 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)[N@H+](C)CC3 ZINC000085835862 717137259 /nfs/dbraw/zinc/13/72/59/717137259.db2.gz ZRHORSYKIXQIHX-HHELAGNQSA-N 1 1 668.787 7.184 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)[N@@H+](C)CC3 ZINC000085835862 717137261 /nfs/dbraw/zinc/13/72/61/717137261.db2.gz ZRHORSYKIXQIHX-HHELAGNQSA-N 1 1 668.787 7.184 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N@H+](C)[C@@H]5C2)OCO4)CC[N+]1(C)[O-] ZINC000140959361 717152032 /nfs/dbraw/zinc/15/20/32/717152032.db2.gz RNMAGZPLDYDSJT-YVSHNDLJSA-N 1 1 622.718 6.887 1 5 KKBFMO C/C=C1/C[N@@H+]2CC[C@@]34CN5c6c(cccc6[C@@]36[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N6c1ccccc14)[C@@]12CC[N@@+]3([O-])CCC[C@@]4(CC[C@@]51[C@H]4C)[C@@H]23 ZINC000255259837 717171711 /nfs/dbraw/zinc/17/17/11/717171711.db2.gz PSDHEEDYXNTNPY-XLJVIYDCSA-N 1 1 630.833 5.356 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@@H+](C)CC3 ZINC000299806834 717180389 /nfs/dbraw/zinc/18/03/89/717180389.db2.gz XOKSQIGOCSEXEF-DUSKGIEQSA-N 1 1 638.761 7.175 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1 ZINC000013603151 561721632 /nfs/dbraw/zinc/72/16/32/561721632.db2.gz XAAKZWZYGLZUDL-UHFFFAOYSA-N 1 1 507.590 5.453 1 5 KKBFMO C=C1[NH2+]C(=C)C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000019685795 561758532 /nfs/dbraw/zinc/75/85/32/561758532.db2.gz XVIXARVAOCTOLU-PLMWSYFISA-N 1 1 610.711 5.793 3 5 in-vivo KKBFMO COc1ccc(C[N@@H+](C)CCCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026498343 561794783 /nfs/dbraw/zinc/79/47/83/561794783.db2.gz XQTLNVBLQIMFEC-UHFFFAOYSA-N 1 1 563.698 6.796 1 5 KKBFMO COc1ccc2[nH]c3c(C(=O)Nc4ccc(CCCC[N@@H+](C)Cc5ccc(OC)c(OC)c5)cc4)cccc3c(=O)c2c1 ZINC000026499408 561795025 /nfs/dbraw/zinc/79/50/25/561795025.db2.gz DHQGOSKFDFUYMF-UHFFFAOYSA-N 1 1 579.697 6.414 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC ZINC000026484553 561792288 /nfs/dbraw/zinc/79/22/88/561792288.db2.gz OACMSNYSFQHHBC-UHFFFAOYSA-N 1 1 535.644 5.934 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000026488679 561792916 /nfs/dbraw/zinc/79/29/16/561792916.db2.gz BJRLHOPOAYFBCU-UHFFFAOYSA-N 1 1 537.616 5.462 1 5 KKBFMO CO[C@H]1[C@@H]([N@@H+](C)Cc2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027325923 561853571 /nfs/dbraw/zinc/85/35/71/561853571.db2.gz CWFIQHQECWPWQG-PKZFWVFJSA-N 1 1 556.666 6.267 1 5 KKBFMO CN1CC[NH+](CCC/[NH+]=c2\cc3n(-c4ccccc4)c4ccccc4nc-3cc2Nc2ccccc2)CC1 ZINC000027650868 561876518 /nfs/dbraw/zinc/87/65/18/561876518.db2.gz VBQPNSQLLRXQEE-PJJLUWSFSA-N 1 1 502.666 5.412 1 5 KKBFMO CN1CC[NH+](CCC/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000027651121 561876551 /nfs/dbraw/zinc/87/65/51/561876551.db2.gz QIPZIPLPVFJFHF-AWQADKOQSA-N 1 1 571.556 6.719 1 5 KKBFMO CC[N@@H+]1CCC[C@H](/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653180 561876934 /nfs/dbraw/zinc/87/69/34/561876934.db2.gz LROYQWYDRRJRTL-UEFPLHAKSA-N 1 1 542.514 7.566 1 5 KKBFMO CC[N@H+]1CCC[C@H](/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653180 561876936 /nfs/dbraw/zinc/87/69/36/561876936.db2.gz LROYQWYDRRJRTL-UEFPLHAKSA-N 1 1 542.514 7.566 1 5 KKBFMO COc1cccc(-n2c(=O)c3c(C[N@@H+](C)Cc4ccccc4)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)c1 ZINC000028242478 561910505 /nfs/dbraw/zinc/91/05/05/561910505.db2.gz ZDTLUZMODJQJLO-UHFFFAOYSA-N 1 1 654.695 6.756 1 5 KKBFMO COc1cc(/C=C/C(=O)OCCC[N@@H+](C)CCCOC(=O)c2c3ccccc3cc3ccccc32)cc(OC)c1OC ZINC000028639084 561942479 /nfs/dbraw/zinc/94/24/79/561942479.db2.gz YYPUUWYEZQDGGZ-FOCLMDBBSA-N 1 1 571.670 6.144 1 5 KKBFMO O=[N+]([O-])c1ccc(-c2cc(CN3C[C@H]4CC[C@@H](C3)[N@@H+]4Cc3ccnc(-c4ccc([N+](=O)[O-])cc4)c3)ccn2)cc1 ZINC000028707578 561950027 /nfs/dbraw/zinc/95/00/27/561950027.db2.gz FUTLWZGYIXQWAE-HNRBIFIRSA-N 1 1 536.592 5.476 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1 ZINC000045169114 562658223 /nfs/dbraw/zinc/65/82/23/562658223.db2.gz KIQYBURZNKEJRN-UHFFFAOYSA-N 1 1 522.670 6.393 1 5 KKBFMO CCCCCCNC(=O)Oc1cccc(C[N@@H+](CC)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000049047141 562663726 /nfs/dbraw/zinc/66/37/26/562663726.db2.gz PQAZOSKFSMTNGU-UHFFFAOYSA-N 1 1 530.665 6.906 1 5 KKBFMO COc1ccc(CC[N@@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC ZINC000049626248 562667089 /nfs/dbraw/zinc/66/70/89/562667089.db2.gz WFMWSXDUMHIYFS-UHFFFAOYSA-N 1 1 565.670 5.894 1 5 KKBFMO COc1ccc(C[N@@H+](C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC ZINC000049917744 562693841 /nfs/dbraw/zinc/69/38/41/562693841.db2.gz DTQFYQCJCBYDQS-UHFFFAOYSA-N 1 1 565.670 6.160 1 5 KKBFMO COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@H](c2ccccc2)[NH2+][C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000064549731 562708141 /nfs/dbraw/zinc/70/81/41/562708141.db2.gz HXMKDDKWRMCIPU-PPYDQSFFSA-N 1 1 561.594 5.313 1 5 KKBFMO C[N@@H+](CCCOc1ccc2c(c1)oc1ncccc1c2=O)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1 ZINC000084654382 562747243 /nfs/dbraw/zinc/74/72/43/562747243.db2.gz UAAXSLDYQFFMML-UHFFFAOYSA-N 1 1 579.697 6.744 1 5 KKBFMO CN(CCCCCCCC[N@@H+](C)Cc1ccccc1)c1cc2nc(-c3ccccc3)nn3c4ccccc4c(c23)c1=O ZINC000095577158 562770880 /nfs/dbraw/zinc/77/08/80/562770880.db2.gz BTHSAKDAWXIOHX-UHFFFAOYSA-N 1 1 557.742 7.410 1 5 KKBFMO C=C1N=C(C)C(C(=O)OCCCCOC(=O)C2C(=C)[NH2+]C(=C)C(C(=O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000095611974 562785196 /nfs/dbraw/zinc/78/51/96/562785196.db2.gz FBMLVNDXALQUNW-QOCJCYEASA-N 1 1 746.770 7.346 1 5 KKBFMO COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2 ZINC000096926850 562802358 /nfs/dbraw/zinc/80/23/58/562802358.db2.gz AOHMZPSNDMVWLV-UHFFFAOYSA-N 1 1 629.093 5.427 1 5 KKBFMO COc1cc2c(cc1OC)[C@@H]([NH+]1CCC(n3c4ccc(Cl)cc4n(Cc4ccc([N+](=O)[O-])cc4)c3=O)CC1)CC2 ZINC000096933824 562803715 /nfs/dbraw/zinc/80/37/15/562803715.db2.gz CYLYVHBVGMOBGS-VWLOTQADSA-N 1 1 563.054 5.755 1 5 KKBFMO CCCC[C@]1(CCCCCCCCCCCCCO[P@](=O)(O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O ZINC000101967629 562812415 /nfs/dbraw/zinc/81/24/15/562812415.db2.gz BHVLPEDVVWCIJT-GDLZYMKVSA-N 1 1 562.773 7.865 1 5 KKBFMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCC[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000114100750 562827805 /nfs/dbraw/zinc/82/78/05/562827805.db2.gz XYAAFTSWNNSXMR-JOCHJYFZSA-N 1 1 516.038 5.306 1 5 KKBFMO CCC[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2c[nH+]c(N)nc2N)cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1OC ZINC000299825193 562883494 /nfs/dbraw/zinc/88/34/94/562883494.db2.gz XHDJMSMSWIVCGY-VGOCBJJDSA-N 1 1 621.654 5.099 1 5 KKBFMO COc1cc2c3cc(NS(=O)(=O)c4ccccc4)ccc3c3c(c2cc1OC)C[C@H]1CCCC[N@@H+]1C3 ZINC000473113883 562898867 /nfs/dbraw/zinc/89/88/67/562898867.db2.gz HRSHFNFGNOBKPJ-HXUWFJFHSA-N 1 1 502.636 5.722 1 5 KKBFMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@@H+](C)CC3 ZINC000042852063 565111744 /nfs/dbraw/zinc/11/17/44/565111744.db2.gz XOKSQIGOCSEXEF-NGYPEZQGSA-N 1 1 638.761 7.175 1 5 biogenic,in-vitro KKBFMO