smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(F)cc3)cc2)[C@H]1CO ZINC000072321489 291337278 /nfs/dbraw/zinc/33/72/78/291337278.db2.gz IWAGBNYEBGNYPP-DENIHFKCSA-N 1 2 438.459 2.273 40 0 biogenic,in-vitro IEABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)ccc2C)c1 ZINC000022822128 524689932 /nfs/dbraw/zinc/68/99/32/524689932.db2.gz DFIZZZQQSATDBD-UHFFFAOYSA-N 1 2 444.601 2.472 40 0 IEABLO COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000020485900 525053453 /nfs/dbraw/zinc/05/34/53/525053453.db2.gz BGUKXVXZTWDANO-UHFFFAOYSA-N 1 2 447.557 2.466 40 0 IEABLO CS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2-n2cc[nH+]c2)Oc2ccc(Cl)cc21 ZINC000020487273 525187501 /nfs/dbraw/zinc/18/75/01/525187501.db2.gz QTTNCFDJJYVWHU-LJQANCHMSA-N 1 2 446.916 2.369 40 0 IEABLO Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000022485720 525524130 /nfs/dbraw/zinc/52/41/30/525524130.db2.gz SVSNFYWJYQZKLC-MWLCHTKSSA-N 1 2 427.265 2.371 40 0 IEABLO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000022513310 525546873 /nfs/dbraw/zinc/54/68/73/525546873.db2.gz AZSWKWOBJRCFCS-UHFFFAOYSA-N 1 2 440.525 2.132 40 0 IEABLO CC[C@@]1(OC(=O)C[NH+](C)C)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000001614087 555706164 /nfs/dbraw/zinc/70/61/64/555706164.db2.gz KXLAXZBCXIEAGC-XMMPIXPASA-N 1 2 433.464 2.192 40 0 IEABLO C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCC[NH+]2CCOCC2)cc1)c1ccccc1 ZINC000408598341 555956827 /nfs/dbraw/zinc/95/68/27/555956827.db2.gz ZFOUVDCHMAMCAD-LJQANCHMSA-N 1 2 445.585 2.107 40 0 IEABLO COc1cccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccccc2)c1 ZINC000408620525 555989665 /nfs/dbraw/zinc/98/96/65/555989665.db2.gz PBCJIJZGMBDPIR-UHFFFAOYSA-N 1 2 428.514 2.294 40 0 IEABLO COc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)c1 ZINC000015024134 556488790 /nfs/dbraw/zinc/48/87/90/556488790.db2.gz MMTKGAALSFWMMD-HXUWFJFHSA-N 1 2 425.460 2.361 40 0 IEABLO O=C1C[C@@H](c2cccs2)Cc2c1cnc1nc(NCC[NH+]3CCOCC3)[nH]c(=O)c12 ZINC000038829500 556620812 /nfs/dbraw/zinc/62/08/12/556620812.db2.gz DTLZMUFQDVHYEQ-ZDUSSCGKSA-N 1 2 425.514 2.036 40 0 IEABLO COc1ccc(C)cc1C[NH+]1CCN(S(=O)(=O)c2c[nH]nc2-c2ccncc2)CC1 ZINC000019133542 556705001 /nfs/dbraw/zinc/70/50/01/556705001.db2.gz NTONCLMBGMKYFA-UHFFFAOYSA-N 1 2 427.530 2.295 40 0 IEABLO O=C(O[C@H]1C2CCN(CC2)[C@@H]1C[NH+]1CCOCC1)[C@](O)(c1ccccc1)C1CCCC1 ZINC000019366221 556746110 /nfs/dbraw/zinc/74/61/10/556746110.db2.gz HUNNPEGZZSIPJQ-CUYJMHBOSA-N 1 2 428.573 2.403 40 0 IEABLO O=C(C[N@@H+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)N1CCC(Cc2ccccc2)CC1 ZINC000019370581 556747893 /nfs/dbraw/zinc/74/78/93/556747893.db2.gz FNZBLFBFZNOHMZ-UHFFFAOYSA-N 1 2 435.572 2.210 40 0 IEABLO O=C(C[N@H+]1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)N1CCC(Cc2ccccc2)CC1 ZINC000019370581 556747899 /nfs/dbraw/zinc/74/78/99/556747899.db2.gz FNZBLFBFZNOHMZ-UHFFFAOYSA-N 1 2 435.572 2.210 40 0 IEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c([C@H]4CCN(C(=O)[C@@H]5CCCO5)C4)nc3C2)cc1 ZINC000019555633 556798652 /nfs/dbraw/zinc/79/86/52/556798652.db2.gz OALOIAZRVIPDJN-UWJYYQICSA-N 1 2 438.528 2.244 40 0 IEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c([C@H]4CCN(C(=O)[C@@H]5CCCO5)C4)nc3C2)cc1 ZINC000019555633 556798654 /nfs/dbraw/zinc/79/86/54/556798654.db2.gz OALOIAZRVIPDJN-UWJYYQICSA-N 1 2 438.528 2.244 40 0 IEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c([C@@H]4CCN(C(=O)c5cnccn5)C4)nc3C2)cc1 ZINC000019555657 556798662 /nfs/dbraw/zinc/79/86/62/556798662.db2.gz GPUPHHGGFYNINQ-QGZVFWFLSA-N 1 2 446.511 2.169 40 0 IEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c([C@@H]4CCN(C(=O)c5cnccn5)C4)nc3C2)cc1 ZINC000019555657 556798666 /nfs/dbraw/zinc/79/86/66/556798666.db2.gz GPUPHHGGFYNINQ-QGZVFWFLSA-N 1 2 446.511 2.169 40 0 IEABLO COc1cccc(C[N@@H+]2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)c1 ZINC000019565240 556806209 /nfs/dbraw/zinc/80/62/09/556806209.db2.gz WZTFUJXIVPBEBK-LJQANCHMSA-N 1 2 432.546 2.236 40 0 IEABLO COc1cccc(C[N@H+]2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)c1 ZINC000019565240 556806211 /nfs/dbraw/zinc/80/62/11/556806211.db2.gz WZTFUJXIVPBEBK-LJQANCHMSA-N 1 2 432.546 2.236 40 0 IEABLO CCCc1nnsc1C(=O)N1CCC[C@@H]1c1ccc(C(=O)N2CC[NH+](C)CC2)cn1 ZINC000019708696 556869833 /nfs/dbraw/zinc/86/98/33/556869833.db2.gz OVYHGORHWJHOJQ-GOSISDBHSA-N 1 2 428.562 2.251 40 0 IEABLO C[C@H](C[NH+]1CCOCC1)C(=O)N1CCC(c2cc(C(F)(F)F)c3c(N)[nH]nc3n2)CC1 ZINC000019745095 556891849 /nfs/dbraw/zinc/89/18/49/556891849.db2.gz GNORTELEMCHWNH-GFCCVEGCSA-N 1 2 440.470 2.233 40 0 IEABLO CCc1noc(C)c1C(=O)N1CCC(c2ccc(C(=O)N3CC[NH+](C)CC3)cn2)CC1 ZINC000019752800 556896459 /nfs/dbraw/zinc/89/64/59/556896459.db2.gz QBHJWCJRCKPMBM-UHFFFAOYSA-N 1 2 425.533 2.348 40 0 IEABLO COc1ccc2nc(NC(=O)C[N@H+]3[C@@H]4CC[C@H]3CC(O)(c3nccn3C)C4)sc2c1 ZINC000072334591 556907157 /nfs/dbraw/zinc/90/71/57/556907157.db2.gz ZDLSUAZAZCZYPX-UDQVXKKJSA-N 1 2 427.530 2.492 40 0 IEABLO COc1ccc2nc(NC(=O)C[N@@H+]3[C@@H]4CC[C@H]3CC(O)(c3nccn3C)C4)sc2c1 ZINC000072334591 556907160 /nfs/dbraw/zinc/90/71/60/556907160.db2.gz ZDLSUAZAZCZYPX-UDQVXKKJSA-N 1 2 427.530 2.492 40 0 IEABLO O=C(C[NH+]1CCC(n2nnn(C3CC3)c2=O)CC1)NC(c1ccccc1)c1ccccc1 ZINC000072335783 556908631 /nfs/dbraw/zinc/90/86/31/556908631.db2.gz OCXRVJUAQAZCRU-UHFFFAOYSA-N 1 2 432.528 2.317 40 0 IEABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCCN(C(=O)COCCN3CCCC3=O)C2)n1 ZINC000072353699 556927595 /nfs/dbraw/zinc/92/75/95/556927595.db2.gz NFOUDBYSOWSSPX-LJQANCHMSA-N 1 2 437.544 2.379 40 0 IEABLO CCS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)Oc2ccccc21 ZINC000216290974 557142401 /nfs/dbraw/zinc/14/24/01/557142401.db2.gz LUSMXQJWUOTTMW-FQEVSTJZSA-N 1 2 426.498 2.106 40 0 IEABLO COc1ccc(CC(=O)N2CCC3(CC2)c2ncc(-c4cnn(C)c4)n2CC[N@H+]3C)cc1 ZINC000096263293 557190942 /nfs/dbraw/zinc/19/09/42/557190942.db2.gz IQMYBRPEVAZDLW-UHFFFAOYSA-N 1 2 434.544 2.298 40 0 IEABLO COc1ccc(CC(=O)N2CCC3(CC2)c2ncc(-c4cnn(C)c4)n2CC[N@@H+]3C)cc1 ZINC000096263293 557190946 /nfs/dbraw/zinc/19/09/46/557190946.db2.gz IQMYBRPEVAZDLW-UHFFFAOYSA-N 1 2 434.544 2.298 40 0 IEABLO O=C(C[N@H+]1C[C@@H](c2cccc(F)c2)[C@]2(C1)CCCC(=O)N2)N1CC(=O)Nc2ccccc21 ZINC000585261739 557196396 /nfs/dbraw/zinc/19/63/96/557196396.db2.gz DYSDMTCFHXYPQX-MHECFPHRSA-N 1 2 436.487 2.249 40 0 IEABLO O=C(C[N@@H+]1C[C@@H](c2cccc(F)c2)[C@]2(C1)CCCC(=O)N2)N1CC(=O)Nc2ccccc21 ZINC000585261739 557196398 /nfs/dbraw/zinc/19/63/98/557196398.db2.gz DYSDMTCFHXYPQX-MHECFPHRSA-N 1 2 436.487 2.249 40 0 IEABLO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057589447 557249795 /nfs/dbraw/zinc/24/97/95/557249795.db2.gz KPCKDYHXOQBFOJ-JOCHJYFZSA-N 1 2 430.512 2.417 40 0 IEABLO CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)[NH+]1CCC(O)CC1 ZINC000057594514 557253993 /nfs/dbraw/zinc/25/39/93/557253993.db2.gz PWWAGAQIAUMKLI-IBGZPJMESA-N 1 2 426.521 2.214 40 0 IEABLO COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1 ZINC000057594702 557254048 /nfs/dbraw/zinc/25/40/48/557254048.db2.gz GNRRQDPJTQPNJQ-JOCHJYFZSA-N 1 2 446.511 2.118 40 0 IEABLO COCCn1nnnc1[C@@H](c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000022928845 557276903 /nfs/dbraw/zinc/27/69/03/557276903.db2.gz PSVAFMWDVXVGPT-JOCHJYFZSA-N 1 2 440.523 2.374 40 0 IEABLO Cc1ccc(C)c(N(Cc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)S(C)(=O)=O)c1 ZINC000222384199 557337043 /nfs/dbraw/zinc/33/70/43/557337043.db2.gz WMCWGBCCMUADMY-UHFFFAOYSA-N 1 2 445.585 2.332 40 0 IEABLO CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)ccc21 ZINC000223046593 557420732 /nfs/dbraw/zinc/42/07/32/557420732.db2.gz MEVNKLHCRDRQDQ-UHFFFAOYSA-N 1 2 443.569 2.296 40 0 IEABLO CC(C)C[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019446837 557499360 /nfs/dbraw/zinc/49/93/60/557499360.db2.gz GSFAYDRYMNISSC-PMACEKPBSA-N 1 2 442.564 2.486 40 0 IEABLO CC(C)[C@H](c1nnnn1C[C@H]1CCCO1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019445995 557499386 /nfs/dbraw/zinc/49/93/86/557499386.db2.gz KHBNDWXWXJUTOK-WIYYLYMNSA-N 1 2 428.537 2.096 40 0 IEABLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c12 ZINC000019822724 557507881 /nfs/dbraw/zinc/50/78/81/557507881.db2.gz LANVQZWYXUVWRI-FQEVSTJZSA-N 1 2 444.601 2.024 40 0 IEABLO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCC(C)C)cc2c1 ZINC000019824818 557508558 /nfs/dbraw/zinc/50/85/58/557508558.db2.gz LMTASTKVOMQXOH-UHFFFAOYSA-N 1 2 432.590 2.201 40 0 IEABLO COC(=O)c1cc(NC(=S)N2CC[NH+](Cc3cccc(O)c3)CC2)cc(C(=O)OC)c1 ZINC000225221216 557701803 /nfs/dbraw/zinc/70/18/03/557701803.db2.gz SQQOLBBDEYHPTJ-UHFFFAOYSA-N 1 2 443.525 2.480 40 0 IEABLO FC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225905726 557790176 /nfs/dbraw/zinc/79/01/76/557790176.db2.gz ISZDWKVOMWIYQO-UHFFFAOYSA-N 1 2 432.516 2.494 40 0 IEABLO C[C@@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CC[N@@H+]1C1COC1 ZINC000098181628 557839764 /nfs/dbraw/zinc/83/97/64/557839764.db2.gz UXOMKAJIELSAKD-CYBMUJFWSA-N 1 2 434.338 2.196 40 0 IEABLO C[C@@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CC[N@H+]1C1COC1 ZINC000098181628 557839768 /nfs/dbraw/zinc/83/97/68/557839768.db2.gz UXOMKAJIELSAKD-CYBMUJFWSA-N 1 2 434.338 2.196 40 0 IEABLO CCCc1[nH+]c2ccccc2n1CC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1 ZINC000257206128 568668040 /nfs/dbraw/zinc/66/80/40/568668040.db2.gz BBYZQNYDGGDMIL-FGZHOGPDSA-N 1 2 445.523 2.487 40 0 IEABLO COc1ccccc1[C@H]1CN(C(=O)C(C)(C)NS(=O)(=O)c2cccs2)CC[N@@H+]1C ZINC000257262640 568694331 /nfs/dbraw/zinc/69/43/31/568694331.db2.gz LMEMEUSLLCQMQJ-MRXNPFEDSA-N 1 2 437.587 2.329 40 0 IEABLO COc1ccccc1[C@H]1CN(C(=O)C(C)(C)NS(=O)(=O)c2cccs2)CC[N@H+]1C ZINC000257262640 568694335 /nfs/dbraw/zinc/69/43/35/568694335.db2.gz LMEMEUSLLCQMQJ-MRXNPFEDSA-N 1 2 437.587 2.329 40 0 IEABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC[N@@H+]2C)c1 ZINC000257266931 568696088 /nfs/dbraw/zinc/69/60/88/568696088.db2.gz MFFDMKKEBHFMLM-HXUWFJFHSA-N 1 2 438.528 2.135 40 0 IEABLO CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC[N@H+]2C)c1 ZINC000257266931 568696092 /nfs/dbraw/zinc/69/60/92/568696092.db2.gz MFFDMKKEBHFMLM-HXUWFJFHSA-N 1 2 438.528 2.135 40 0 IEABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC[N@@H+]2C)c1 ZINC000257266930 568696243 /nfs/dbraw/zinc/69/62/43/568696243.db2.gz MFFDMKKEBHFMLM-FQEVSTJZSA-N 1 2 438.528 2.135 40 0 IEABLO CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC[N@H+]2C)c1 ZINC000257266930 568696244 /nfs/dbraw/zinc/69/62/44/568696244.db2.gz MFFDMKKEBHFMLM-FQEVSTJZSA-N 1 2 438.528 2.135 40 0 IEABLO CCOc1ccc(-c2cc(C(=O)N(C)[C@@H]3CCC[C@@H]([NH+]4CCOCC4)[C@@H]3O)n[nH]2)cc1 ZINC000257273409 568699244 /nfs/dbraw/zinc/69/92/44/568699244.db2.gz NGLRIMJNPZPBRA-YPAWHYETSA-N 1 2 428.533 2.162 40 0 IEABLO CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)CC[NH+]2CCOCC2)C1 ZINC000257283531 568703865 /nfs/dbraw/zinc/70/38/65/568703865.db2.gz OYSZZEIMELYQBQ-HXUWFJFHSA-N 1 2 439.560 2.110 40 0 IEABLO Cc1nc(N)cc(C2(C)CCN(C(=O)c3ccccc3OCC[NH+]3CCOCC3)CC2)n1 ZINC000257289699 568706514 /nfs/dbraw/zinc/70/65/14/568706514.db2.gz PZVGZAIPOIJKFZ-UHFFFAOYSA-N 1 2 439.560 2.272 40 0 IEABLO Cc1cc2[nH]c(CCC(=O)N3CC[C@@](C)(O)[C@H](n4cnc5c4ncnc5N)C3)[nH+]c2cc1C ZINC000257290313 568706889 /nfs/dbraw/zinc/70/68/89/568706889.db2.gz QCJCTTSRHICRMJ-UZUQRXQVSA-N 1 2 448.531 2.059 40 0 IEABLO CC(C)c1[nH+]c2ccccc2n1CC(=O)N1CC[C@@](C)(O)[C@H](n2cnc3c2ncnc3N)C1 ZINC000257312331 568716492 /nfs/dbraw/zinc/71/64/92/568716492.db2.gz UNKZNESPWGDOJU-UZUQRXQVSA-N 1 2 448.531 2.106 40 0 IEABLO O=C(NCC[NH+]1CCOCC1)c1nc([C@@H]2CCCN2C(=O)c2ccccc2)n2ccccc12 ZINC000306131843 568766854 /nfs/dbraw/zinc/76/68/54/568766854.db2.gz KQSNCQKVSMOFSD-NRFANRHFSA-N 1 2 447.539 2.374 40 0 IEABLO Cc1[nH+]c2c(n1C(C)C)CN(C(=O)c1ccnn1C)CC21CCN(c2ncccn2)CC1 ZINC000306137004 568769636 /nfs/dbraw/zinc/76/96/36/568769636.db2.gz QITJSWLVWMUVDO-UHFFFAOYSA-N 1 2 434.548 2.490 40 0 IEABLO Cn1cc(C[N@@H+]2CC[C@]3(C2)CN(Cc2ccccn2)S(=O)(=O)c2ccccc2O3)cn1 ZINC000306141458 568772189 /nfs/dbraw/zinc/77/21/89/568772189.db2.gz VWUVLQMUQPIKEM-QFIPXVFZSA-N 1 2 439.541 2.043 40 0 IEABLO Cn1cc(C[N@H+]2CC[C@]3(C2)CN(Cc2ccccn2)S(=O)(=O)c2ccccc2O3)cn1 ZINC000306141458 568772191 /nfs/dbraw/zinc/77/21/91/568772191.db2.gz VWUVLQMUQPIKEM-QFIPXVFZSA-N 1 2 439.541 2.043 40 0 IEABLO O=C([C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000101620121 568845708 /nfs/dbraw/zinc/84/57/08/568845708.db2.gz HCPMZXDWFGILSE-KDURUIRLSA-N 1 2 432.528 2.342 40 0 IEABLO Cc1ncsc1C(=O)N1CC[C@@H](c2ccnc3c(C[NH+]4CCOCC4)c(C)nn32)C1 ZINC000019707597 569234409 /nfs/dbraw/zinc/23/44/09/569234409.db2.gz BWVPHJDJACLPQM-MRXNPFEDSA-N 1 2 426.546 2.265 40 0 IEABLO CCN(CC)S(=O)(=O)N1CCC(c2ccc(C(=O)NCc3ccccc3)c(N)[nH+]2)CC1 ZINC000019766793 569239604 /nfs/dbraw/zinc/23/96/04/569239604.db2.gz QCSHQKTZFQBWIU-UHFFFAOYSA-N 1 2 445.589 2.360 40 0 IEABLO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1C(=O)NC(C)C ZINC000026112240 569242185 /nfs/dbraw/zinc/24/21/85/569242185.db2.gz BJRAGFFCPHNBIA-UHFFFAOYSA-N 1 2 431.558 2.340 40 0 IEABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)CCc3ccccc3)cc2)[C@H]1CO ZINC000072321490 291337338 /nfs/dbraw/zinc/33/73/38/291337338.db2.gz GJSICFJHDULZOZ-PXDATVDWSA-N 1 2 448.523 2.452 40 0 biogenic,in-vitro IEABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(F)cc3)C2)C(=O)N1Cc1ccccc1Cl ZINC000225391948 291338902 /nfs/dbraw/zinc/33/89/02/291338902.db2.gz DMIXDGZRAJHNDU-QUCCMNQESA-N 1 2 443.906 2.038 40 0 biogenic,in-vitro IEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1cccs1 ZINC000012530272 523807622 /nfs/dbraw/zinc/80/76/22/523807622.db2.gz LVFNGKONIPKSBC-KRWDZBQOSA-N 1 2 447.538 2.290 40 0 biogenic,in-vitro IEABLO Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000022485726 525523245 /nfs/dbraw/zinc/52/32/45/525523245.db2.gz SVSNFYWJYQZKLC-KOLCDFICSA-N 1 2 427.265 2.371 40 0 IEABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)N2 ZINC000020635777 527556201 /nfs/dbraw/zinc/55/62/01/527556201.db2.gz SXANLRVBZZCWJF-LBPRGKRZSA-N 1 2 437.287 2.267 40 0 IEABLO CCNS(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1OCC ZINC000408700754 556103241 /nfs/dbraw/zinc/10/32/41/556103241.db2.gz LGPCJOHULHDWJE-UHFFFAOYSA-N 1 2 431.558 2.342 40 0 IEABLO COc1ccc(N2C(=O)C[C@H]([NH+]3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)C2=O)cc1 ZINC000016819072 556644955 /nfs/dbraw/zinc/64/49/55/556644955.db2.gz WTNIDTAHQKVOAE-IBGZPJMESA-N 1 2 432.484 2.387 40 0 IEABLO COc1ccc(N2C(=O)C[C@H]([NH+]3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)C2=O)cc1 ZINC000016819072 556644958 /nfs/dbraw/zinc/64/49/58/556644958.db2.gz WTNIDTAHQKVOAE-IBGZPJMESA-N 1 2 432.484 2.387 40 0 IEABLO COc1ccc(N2C(=O)C[C@H]([NH+]3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)C2=O)cc1 ZINC000016819072 556644961 /nfs/dbraw/zinc/64/49/61/556644961.db2.gz WTNIDTAHQKVOAE-IBGZPJMESA-N 1 2 432.484 2.387 40 0 IEABLO CC(=O)N1CCC[N@H+](CC(=O)N2C[C@H](c3csnn3)[C@@H](c3ccc(Cl)cc3)C2)CC1 ZINC000019017665 556692512 /nfs/dbraw/zinc/69/25/12/556692512.db2.gz FZVQEPIPBNOLFI-MOPGFXCFSA-N 1 2 447.992 2.455 40 0 IEABLO CC(=O)N1CCC[N@@H+](CC(=O)N2C[C@H](c3csnn3)[C@@H](c3ccc(Cl)cc3)C2)CC1 ZINC000019017665 556692515 /nfs/dbraw/zinc/69/25/15/556692515.db2.gz FZVQEPIPBNOLFI-MOPGFXCFSA-N 1 2 447.992 2.455 40 0 IEABLO O=c1cccc2n1C[C@H]1C[C@@H](C2)N(c2nc(N3CCCCC3)[nH+]c(N3CCCCC3)n2)C1 ZINC000000790016 556694826 /nfs/dbraw/zinc/69/48/26/556694826.db2.gz RWERFBZTMRQMDB-QUCCMNQESA-N 1 2 435.576 2.465 40 0 IEABLO O=c1cccc2n1C[C@H]1C[C@@H](C2)N(c2nc(N3CCCCC3)nc(N3CCCCC3)[nH+]2)C1 ZINC000000790016 556694829 /nfs/dbraw/zinc/69/48/29/556694829.db2.gz RWERFBZTMRQMDB-QUCCMNQESA-N 1 2 435.576 2.465 40 0 IEABLO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)c3cc(C)sc3C)CC2)cc1 ZINC000019567872 556808223 /nfs/dbraw/zinc/80/82/23/556808223.db2.gz DUZSPZOCRGXGMS-HXUWFJFHSA-N 1 2 437.587 2.363 40 0 IEABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)[NH+]3CCC(C)CC3)cc2c1 ZINC000004537602 556822707 /nfs/dbraw/zinc/82/27/07/556822707.db2.gz NZIIRJYPRCZQPE-FQEVSTJZSA-N 1 2 426.521 2.381 40 0 IEABLO CCCc1nnsc1C(=O)N1CCC(c2ccc(C(=O)N3CC[NH+](C)CC3)cn2)CC1 ZINC000019708381 556868962 /nfs/dbraw/zinc/86/89/62/556868962.db2.gz ASGXVCGBNYGFQM-UHFFFAOYSA-N 1 2 442.589 2.293 40 0 IEABLO CCCc1nnsc1C(=O)N1CCC[C@H]1c1ccc(C(=O)N2CC[NH+](C)CC2)cn1 ZINC000019708697 556869865 /nfs/dbraw/zinc/86/98/65/556869865.db2.gz OVYHGORHWJHOJQ-SFHVURJKSA-N 1 2 428.562 2.251 40 0 IEABLO CC(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCC[N@H+](CC(=O)Nc3ccc(F)cc3)C2)n1 ZINC000019709559 556871005 /nfs/dbraw/zinc/87/10/05/556871005.db2.gz UEFCGMPXGBLFBX-QGZVFWFLSA-N 1 2 442.539 2.478 40 0 IEABLO CC(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccc(F)cc3)C2)n1 ZINC000019709559 556871008 /nfs/dbraw/zinc/87/10/08/556871008.db2.gz UEFCGMPXGBLFBX-QGZVFWFLSA-N 1 2 442.539 2.478 40 0 IEABLO CNc1nc([C@@H]2CCC[N@H+](CC(=O)Nc3ccc(F)cc3)C2)nc2c1CN(C(C)=O)CC2 ZINC000019710524 556873705 /nfs/dbraw/zinc/87/37/05/556873705.db2.gz YYDRJWHAOOSOSU-MRXNPFEDSA-N 1 2 440.523 2.380 40 0 IEABLO CNc1nc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccc(F)cc3)C2)nc2c1CN(C(C)=O)CC2 ZINC000019710524 556873709 /nfs/dbraw/zinc/87/37/09/556873709.db2.gz YYDRJWHAOOSOSU-MRXNPFEDSA-N 1 2 440.523 2.380 40 0 IEABLO CCOc1cc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)ccc1OC ZINC000072347304 556918523 /nfs/dbraw/zinc/91/85/23/556918523.db2.gz OOGPAKPOPFQHPJ-HZPDHXFCSA-N 1 2 428.533 2.349 40 0 IEABLO CCOc1cc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)ccc1OC ZINC000072347304 556918526 /nfs/dbraw/zinc/91/85/26/556918526.db2.gz OOGPAKPOPFQHPJ-HZPDHXFCSA-N 1 2 428.533 2.349 40 0 IEABLO CN(Cc1ncccn1)C(=O)[C@@H]1C[N@H+](Cc2nc(C(F)(F)F)c[nH]2)CC12CCOCC2 ZINC000585101869 557035219 /nfs/dbraw/zinc/03/52/19/557035219.db2.gz HEGGFGQFNZSZKJ-AWEZNQCLSA-N 1 2 438.454 2.106 40 0 IEABLO CN(Cc1ncccn1)C(=O)[C@@H]1C[N@@H+](Cc2nc(C(F)(F)F)c[nH]2)CC12CCOCC2 ZINC000585101869 557035222 /nfs/dbraw/zinc/03/52/22/557035222.db2.gz HEGGFGQFNZSZKJ-AWEZNQCLSA-N 1 2 438.454 2.106 40 0 IEABLO CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1-c1cc(Br)ccc1O ZINC000409412531 557108841 /nfs/dbraw/zinc/10/88/41/557108841.db2.gz SWTYJHYNFBZRAP-UHFFFAOYSA-N 1 2 440.367 2.299 40 0 IEABLO Fc1ccc([C@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000020556182 557121846 /nfs/dbraw/zinc/12/18/46/557121846.db2.gz CLVPMOALVMJIGF-NRFANRHFSA-N 1 2 435.507 2.051 40 0 IEABLO COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2-n2cc[nH+]c2)S(C)(=O)=O)cc1 ZINC000216357699 557144118 /nfs/dbraw/zinc/14/41/18/557144118.db2.gz QTPNMOYBUGKBQR-INIZCTEOSA-N 1 2 428.514 2.352 40 0 IEABLO O=C(c1ccsc1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000096251479 557188933 /nfs/dbraw/zinc/18/89/33/557188933.db2.gz ZDFPQTNDOVWGEE-CVDCTZTESA-N 1 2 440.569 2.361 40 0 IEABLO CC(C)Nc1nc(N2CCOCC2)[nH+]c2c1CN(S(=O)(=O)c1cccc(F)c1)CC2 ZINC000096254289 557189302 /nfs/dbraw/zinc/18/93/02/557189302.db2.gz PBXNUYXCEMLYOH-UHFFFAOYSA-N 1 2 435.525 2.020 40 0 IEABLO C[C@@H](O)Cn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096306388 557195765 /nfs/dbraw/zinc/19/57/65/557195765.db2.gz LAUPAKPCWDGLQD-GOSISDBHSA-N 1 2 447.539 2.017 40 0 IEABLO COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(C[NH+](Cc4ccccc4F)C3)C2)cc1 ZINC000604381050 557236233 /nfs/dbraw/zinc/23/62/33/557236233.db2.gz CROFZFMGIQOJCB-HXUWFJFHSA-N 1 2 425.504 2.246 40 0 biogenic,in-vitro IEABLO CN(CCCNC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccccc1 ZINC000219973591 557273556 /nfs/dbraw/zinc/27/35/56/557273556.db2.gz VWFBYQRTEBYQTM-UHFFFAOYSA-N 1 2 444.601 2.020 40 0 IEABLO COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1C ZINC000223137631 557437604 /nfs/dbraw/zinc/43/76/04/557437604.db2.gz FLOSKVRQKIHUKZ-YADHBBJMSA-N 1 2 443.617 2.451 40 0 IEABLO COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223177237 557442073 /nfs/dbraw/zinc/44/20/73/557442073.db2.gz LBAMVERFQWLTJL-RTWAWAEBSA-N 1 2 429.590 2.224 40 0 IEABLO CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223192572 557443914 /nfs/dbraw/zinc/44/39/14/557443914.db2.gz NJBIHHHWODAEIZ-HSZRJFAPSA-N 1 2 427.520 2.234 40 0 IEABLO Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000223641781 557495406 /nfs/dbraw/zinc/49/54/06/557495406.db2.gz HYCDOESTSAHHKC-UHFFFAOYSA-N 1 2 443.978 2.385 40 0 IEABLO C[NH+]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)CC1 ZINC000223789080 557513689 /nfs/dbraw/zinc/51/36/89/557513689.db2.gz LZYVQEPJAYPORN-UHFFFAOYSA-N 1 2 442.541 2.002 40 0 IEABLO CC[C@@H](C)NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000020081349 557514789 /nfs/dbraw/zinc/51/47/89/557514789.db2.gz UPSUNVHHLZQNEN-MRXNPFEDSA-N 1 2 432.590 2.344 40 0 IEABLO Cc1ccc(C)c(OCCNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000224032228 557548071 /nfs/dbraw/zinc/54/80/71/557548071.db2.gz YITAFVPHOGRBEH-UHFFFAOYSA-N 1 2 431.558 2.048 40 0 IEABLO Cc1cc(C)cc(OCCNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000224098361 557560494 /nfs/dbraw/zinc/56/04/94/557560494.db2.gz NLYQGZFRFHSWBI-UHFFFAOYSA-N 1 2 431.558 2.048 40 0 IEABLO CN([C@@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1)S(C)(=O)=O ZINC000225057129 557683815 /nfs/dbraw/zinc/68/38/15/557683815.db2.gz PVACKLPVFUEBMN-RUCTVCJSSA-N 1 2 427.570 2.477 40 0 IEABLO Cc1ccc(NS(=O)(=O)c2ccc(F)cc2C)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000225599444 557749732 /nfs/dbraw/zinc/74/97/32/557749732.db2.gz JFHBDQNNJDQYBG-UHFFFAOYSA-N 1 2 441.550 2.179 40 0 IEABLO C[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225903424 557789654 /nfs/dbraw/zinc/78/96/54/557789654.db2.gz UBGKVXHCZWLJFE-GOSISDBHSA-N 1 2 447.653 2.322 40 0 IEABLO Cc1ccc(S(=O)(=O)N2CCO[C@@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1C ZINC000257218896 568673769 /nfs/dbraw/zinc/67/37/69/568673769.db2.gz DEUDGGNQVYZQJW-LJQANCHMSA-N 1 2 425.514 2.500 40 0 IEABLO Cc1nn(CC(C)C)cc1S(=O)(=O)N1CC[C@H](c2n[nH]cc2-c2cc[nH+]c(N)c2)C1 ZINC000257242483 568684906 /nfs/dbraw/zinc/68/49/06/568684906.db2.gz ICTHCPBRJHJNNO-INIZCTEOSA-N 1 2 429.550 2.393 40 0 IEABLO COc1ccc(C[N@@H+]2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)cc1CO ZINC000257259871 568692976 /nfs/dbraw/zinc/69/29/76/568692976.db2.gz LAJYAQLXGXOJKU-JOCHJYFZSA-N 1 2 434.920 2.366 40 0 IEABLO COc1ccc(C[N@H+]2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)cc1CO ZINC000257259871 568692977 /nfs/dbraw/zinc/69/29/77/568692977.db2.gz LAJYAQLXGXOJKU-JOCHJYFZSA-N 1 2 434.920 2.366 40 0 IEABLO Cc1cc2[nH+]c(CCC(=O)N3CC[C@H](n4cnc5c4ncnc5N)[C@@](C)(O)C3)[nH]c2c(C)c1 ZINC000257268735 568696827 /nfs/dbraw/zinc/69/68/27/568696827.db2.gz MMYBLKGGQHSUDY-HJPURHCSSA-N 1 2 448.531 2.059 40 0 IEABLO Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CCCc3nc4ccccc4n3C)C2)nc[nH+]1 ZINC000257303940 568713060 /nfs/dbraw/zinc/71/30/60/568713060.db2.gz SJIYBNJDTQYIQU-DEOSSOPVSA-N 1 2 436.560 2.484 40 0 IEABLO CNc1nc([C@H]2CCN(S(=O)(=O)c3cc(C)ccc3OC)C2)nc2c1C[N@H+](C)CC2 ZINC000257310194 568715472 /nfs/dbraw/zinc/71/54/72/568715472.db2.gz UEBZIFJLUXDRBR-HNNXBMFYSA-N 1 2 431.562 2.001 40 0 IEABLO CNc1nc([C@H]2CCN(S(=O)(=O)c3cc(C)ccc3OC)C2)nc2c1C[N@@H+](C)CC2 ZINC000257310194 568715473 /nfs/dbraw/zinc/71/54/73/568715473.db2.gz UEBZIFJLUXDRBR-HNNXBMFYSA-N 1 2 431.562 2.001 40 0 IEABLO CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc(O)c2C(=O)NCCCn2cc[nH+]c2)[C@@H]1O ZINC000257313377 568717054 /nfs/dbraw/zinc/71/70/54/568717054.db2.gz USDNMDAXJKWLQM-MIULDMEKSA-N 1 2 427.501 2.000 40 0 IEABLO CC(C)(NC(=O)Cc1ccccc1)C(=O)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257318709 568719553 /nfs/dbraw/zinc/71/95/53/568719553.db2.gz VPAQTQBNVZEUBE-NRFANRHFSA-N 1 2 434.540 2.489 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@@H+](Cc3ccccc3F)C[C@H]2N1Cc1ccccn1 ZINC000306123094 568762563 /nfs/dbraw/zinc/76/25/63/568762563.db2.gz AEIBJVAPAXNISL-WOJBJXKFSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@H+](Cc3ccccc3F)C[C@H]2N1Cc1ccccn1 ZINC000306123094 568762565 /nfs/dbraw/zinc/76/25/65/568762565.db2.gz AEIBJVAPAXNISL-WOJBJXKFSA-N 1 2 440.500 2.452 40 0 IEABLO C[NH+](C)Cc1cn([C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)nn1 ZINC000004260843 291332468 /nfs/dbraw/zinc/33/24/68/291332468.db2.gz IHJHWTIHVREOCX-YLFCFFPRSA-N 1 2 441.410 2.315 40 0 biogenic,in-vitro IEABLO O=c1cccc2n1C[C@@H]1C[C@H](C2)N(c2nc(N3CCCCC3)[nH+]c(N3CCCCC3)n2)C1 ZINC000013465069 132347052 /nfs/dbraw/zinc/34/70/52/132347052.db2.gz RWERFBZTMRQMDB-AZUAARDMSA-N 1 2 435.576 2.465 40 0 IEABLO O=c1cccc2n1C[C@@H]1C[C@H](C2)N(c2nc(N3CCCCC3)nc(N3CCCCC3)[nH+]2)C1 ZINC000013465069 132347054 /nfs/dbraw/zinc/34/70/54/132347054.db2.gz RWERFBZTMRQMDB-AZUAARDMSA-N 1 2 435.576 2.465 40 0 IEABLO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(-n2cnnn2)cc1 ZINC000013561951 132349878 /nfs/dbraw/zinc/34/98/78/132349878.db2.gz VSIBBTSVYIVLSP-UHFFFAOYSA-N 1 2 431.422 2.442 40 0 IEABLO O=C(O[C@@H]1C2CCN(CC2)[C@@H]1C[NH+]1CCOCC1)[C@](O)(c1ccccc1)C1CCCC1 ZINC000022588465 526434337 /nfs/dbraw/zinc/43/43/37/526434337.db2.gz HUNNPEGZZSIPJQ-OYRHQHFDSA-N 1 2 428.573 2.403 40 0 IEABLO Cc1occc1-c1cc2[nH]c3c(c(=O)n2n1)C[N@H+](Cc1cnc(N2CCOCC2)nc1)CC3 ZINC000012667233 526796817 /nfs/dbraw/zinc/79/68/17/526796817.db2.gz VENPEZKTMWNKSI-UHFFFAOYSA-N 1 2 447.499 2.188 40 0 IEABLO Cc1occc1-c1cc2[nH]c3c(c(=O)n2n1)C[N@@H+](Cc1cnc(N2CCOCC2)nc1)CC3 ZINC000012667233 526796821 /nfs/dbraw/zinc/79/68/21/526796821.db2.gz VENPEZKTMWNKSI-UHFFFAOYSA-N 1 2 447.499 2.188 40 0 IEABLO CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3cc[nH+]c3)C2)cc1C ZINC000408587838 555938258 /nfs/dbraw/zinc/93/82/58/555938258.db2.gz CJZPDZNCPCJZGH-SFHVURJKSA-N 1 2 434.562 2.197 40 0 IEABLO C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCC[NH+]2CCOCC2)cc1)c1ccccc1 ZINC000408598340 555956924 /nfs/dbraw/zinc/95/69/24/555956924.db2.gz ZFOUVDCHMAMCAD-IBGZPJMESA-N 1 2 445.585 2.107 40 0 IEABLO O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCCCn1cc[nH+]c1 ZINC000408594316 555960521 /nfs/dbraw/zinc/96/05/21/555960521.db2.gz PUMCDYLDOLLASA-UHFFFAOYSA-N 1 2 432.477 2.408 40 0 IEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)Cc1ccc(F)cc1 ZINC000408620023 555985580 /nfs/dbraw/zinc/98/55/80/555985580.db2.gz IUPSDSWWZPVEPG-VMPITWQZSA-N 1 2 445.560 2.445 40 0 IEABLO CS(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1ccc(OCc2ccccc2)cc1 ZINC000408624797 555995358 /nfs/dbraw/zinc/99/53/58/555995358.db2.gz USIYLFBWTXFCRM-UHFFFAOYSA-N 1 2 442.541 2.435 40 0 IEABLO CN1[C@@H]2CC[N@H+](Cc3cccs3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccccc1 ZINC000022922964 556341500 /nfs/dbraw/zinc/34/15/00/556341500.db2.gz VMZWOVDYQXXGDY-DWLFOUALSA-N 1 2 426.586 2.218 40 0 biogenic,in-vitro IEABLO CN1[C@@H]2CC[N@@H+](Cc3cccs3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccccc1 ZINC000022922964 556341503 /nfs/dbraw/zinc/34/15/03/556341503.db2.gz VMZWOVDYQXXGDY-DWLFOUALSA-N 1 2 426.586 2.218 40 0 biogenic,in-vitro IEABLO O=C(COC(=O)C12C[C@H]3C[C@H](CC(O)(C3)C1)C2)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000040023641 556445862 /nfs/dbraw/zinc/44/58/62/556445862.db2.gz AEXIMQHETOECOM-ISVJADKWSA-N 1 2 430.520 2.344 40 0 IEABLO Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000014867854 556451821 /nfs/dbraw/zinc/45/18/21/556451821.db2.gz DJGJANPKLVKIGC-UHFFFAOYSA-N 1 2 437.587 2.349 40 0 IEABLO CCS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc2c(c1)OCO2 ZINC000030861932 556511304 /nfs/dbraw/zinc/51/13/04/556511304.db2.gz DIWXDKBOCMQVSZ-UHFFFAOYSA-N 1 2 442.497 2.074 40 0 IEABLO CCc1nc2nc3ccn(CC[NH+]4CCOCC4)c(=O)c3c(-c3ccc(OC)cc3)n2n1 ZINC000038828809 556620772 /nfs/dbraw/zinc/62/07/72/556620772.db2.gz NUIIXIWOZSEWJJ-UHFFFAOYSA-N 1 2 434.500 2.009 40 0 IEABLO O=C(c1cccnc1)N1C[C@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(C(F)(F)F)cc3)C2)C1 ZINC000514289454 556623516 /nfs/dbraw/zinc/62/35/16/556623516.db2.gz LHKIBNMQXQZPLY-WOJBJXKFSA-N 1 2 446.473 2.246 40 0 biogenic,in-vitro IEABLO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000018214037 556687356 /nfs/dbraw/zinc/68/73/56/556687356.db2.gz RHZPRFOFYZAARV-UHFFFAOYSA-N 1 2 443.569 2.233 40 0 IEABLO Cc1cc(-c2cnn(CCNC(=O)C[NH+]3C[C@@H](C)O[C@H](C)C3)c2-c2ccc(C)nc2)on1 ZINC000019214986 556711595 /nfs/dbraw/zinc/71/15/95/556711595.db2.gz PWPJESFCQPWAJN-QZTJIDSGSA-N 1 2 438.532 2.442 40 0 IEABLO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)c3cn(C)c4ccccc34)CC2)cc1 ZINC000019290376 556730625 /nfs/dbraw/zinc/73/06/25/556730625.db2.gz DAQZERPTARIFSU-JOCHJYFZSA-N 1 2 429.542 2.227 40 0 IEABLO CCOC(=O)Cn1nnnc1C[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000000927677 556754076 /nfs/dbraw/zinc/75/40/76/556754076.db2.gz MWYYQPZPGHBMCL-UHFFFAOYSA-N 1 2 440.504 2.031 40 0 IEABLO CCOC(=O)Cn1nnnc1C[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000000927677 556754079 /nfs/dbraw/zinc/75/40/79/556754079.db2.gz MWYYQPZPGHBMCL-UHFFFAOYSA-N 1 2 440.504 2.031 40 0 IEABLO CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)c3cc(C)sc3C)CC2)cc1 ZINC000019567875 556808133 /nfs/dbraw/zinc/80/81/33/556808133.db2.gz DUZSPZOCRGXGMS-FQEVSTJZSA-N 1 2 437.587 2.363 40 0 IEABLO CS(=O)(=O)N1CCc2cc(C(=O)C[NH+]3CCC(O)(Cc4ccccc4)CC3)ccc21 ZINC000019573070 556813625 /nfs/dbraw/zinc/81/36/25/556813625.db2.gz OYEMVGKTOOEIRW-UHFFFAOYSA-N 1 2 428.554 2.261 40 0 IEABLO COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCC[NH+]1CCOCC1)C(=O)O[C@@H]2O ZINC000067665222 556845823 /nfs/dbraw/zinc/84/58/23/556845823.db2.gz LXQCMXKVEDZJIB-UFLVNOIUSA-N 1 2 449.500 2.015 40 0 in-vitro IEABLO Cn1nc2c(c1C(=O)N1CCC[C@H]1c1ccc(C(=O)N3CC[NH+](C)CC3)cn1)CCCC2 ZINC000019708501 556869224 /nfs/dbraw/zinc/86/92/24/556869224.db2.gz BCVKSWJTNBATND-NRFANRHFSA-N 1 2 436.560 2.059 40 0 IEABLO CNc1nc(C2CCN(C(=O)[C@@H]3CC(=O)Nc4ccccc43)CC2)nc2c1C[N@H+](C)CC2 ZINC000019711400 556876139 /nfs/dbraw/zinc/87/61/39/556876139.db2.gz UPAUPACERBSHCI-QGZVFWFLSA-N 1 2 434.544 2.338 40 0 IEABLO CNc1nc(C2CCN(C(=O)[C@@H]3CC(=O)Nc4ccccc43)CC2)nc2c1C[N@@H+](C)CC2 ZINC000019711400 556876142 /nfs/dbraw/zinc/87/61/42/556876142.db2.gz UPAUPACERBSHCI-QGZVFWFLSA-N 1 2 434.544 2.338 40 0 IEABLO COc1cc(C[NH+]2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1O ZINC000019723186 556876347 /nfs/dbraw/zinc/87/63/47/556876347.db2.gz ZDZKQJATQYJLCP-UHFFFAOYSA-N 1 2 446.500 2.393 40 0 IEABLO Cc1ccc2occ(C[N@H+]3CCc4c(nc(N5C[C@@H](C)O[C@H](C)C5)[nH]c4=O)C3)c(=O)c2c1 ZINC000072335567 556908482 /nfs/dbraw/zinc/90/84/82/556908482.db2.gz AMLRJHOGWVUOPT-HZPDHXFCSA-N 1 2 436.512 2.357 40 0 IEABLO Cc1ccc2occ(C[N@@H+]3CCc4c(nc(N5C[C@@H](C)O[C@H](C)C5)[nH]c4=O)C3)c(=O)c2c1 ZINC000072335567 556908486 /nfs/dbraw/zinc/90/84/86/556908486.db2.gz AMLRJHOGWVUOPT-HZPDHXFCSA-N 1 2 436.512 2.357 40 0 IEABLO Cc1ncc(C(=O)N2CCOCC2)c([C@@H]2CCC[N@@H+]2CC(=O)Nc2ccc(F)cc2)n1 ZINC000019766721 556911889 /nfs/dbraw/zinc/91/18/89/556911889.db2.gz RXDYAINVOIZQRN-IBGZPJMESA-N 1 2 427.480 2.172 40 0 IEABLO Cc1ncc(C(=O)N2CCOCC2)c([C@@H]2CCC[N@H+]2CC(=O)Nc2ccc(F)cc2)n1 ZINC000019766721 556911891 /nfs/dbraw/zinc/91/18/91/556911891.db2.gz RXDYAINVOIZQRN-IBGZPJMESA-N 1 2 427.480 2.172 40 0 IEABLO CCOc1ccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(C)(=O)=O)cc1 ZINC000019932973 556949557 /nfs/dbraw/zinc/94/95/57/556949557.db2.gz HPNVTDUTKITJEF-UHFFFAOYSA-N 1 2 428.514 2.353 40 0 IEABLO CS(=O)(=O)c1ccc(C[N@@H+]2CCOC[C@@]3(CC(=O)N(Cc4ccccc4)C3)C2)cc1 ZINC000585103563 557036117 /nfs/dbraw/zinc/03/61/17/557036117.db2.gz DIPJPXHPMBVHLB-QHCPKHFHSA-N 1 2 428.554 2.341 40 0 IEABLO CS(=O)(=O)c1ccc(C[N@H+]2CCOC[C@@]3(CC(=O)N(Cc4ccccc4)C3)C2)cc1 ZINC000585103563 557036120 /nfs/dbraw/zinc/03/61/20/557036120.db2.gz DIPJPXHPMBVHLB-QHCPKHFHSA-N 1 2 428.554 2.341 40 0 IEABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCN(C)CC3)cc2)cc1 ZINC000022934679 557052147 /nfs/dbraw/zinc/05/21/47/557052147.db2.gz APNTXTGFBFDOBX-UHFFFAOYSA-N 1 2 430.574 2.163 40 0 IEABLO COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1 ZINC000057594698 557254128 /nfs/dbraw/zinc/25/41/28/557254128.db2.gz GNRRQDPJTQPNJQ-QFIPXVFZSA-N 1 2 446.511 2.118 40 0 IEABLO CCC[C@H](c1nnnn1CCOC)[N@H+](CCCO)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057647200 557256364 /nfs/dbraw/zinc/25/63/64/557256364.db2.gz JAJCZKVGILIGMS-HXUWFJFHSA-N 1 2 428.537 2.195 40 0 IEABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](CCCO)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057647200 557256368 /nfs/dbraw/zinc/25/63/68/557256368.db2.gz JAJCZKVGILIGMS-HXUWFJFHSA-N 1 2 428.537 2.195 40 0 IEABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCCN(C)c1ccccc1 ZINC000220009992 557277170 /nfs/dbraw/zinc/27/71/70/557277170.db2.gz CJENDTMSHWRHOT-UHFFFAOYSA-N 1 2 444.601 2.187 40 0 IEABLO CC1(C)[C@@H]2C[C@H]1C(COC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c3ccccc3)CC1)=CC2 ZINC000013147668 557300529 /nfs/dbraw/zinc/30/05/29/557300529.db2.gz VXYHEQRLQJPEOZ-ONTIZHBOSA-N 1 2 434.602 2.363 40 0 IEABLO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1F)c1ccc(F)cc1 ZINC000023511081 557316064 /nfs/dbraw/zinc/31/60/64/557316064.db2.gz WSIWTOVFGPZREG-UHFFFAOYSA-N 1 2 439.484 2.218 40 0 IEABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495999 557326085 /nfs/dbraw/zinc/32/60/85/557326085.db2.gz JDYAUOCAFGPZME-PZJWPPBQSA-N 1 2 440.548 2.338 40 0 IEABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013495999 557326087 /nfs/dbraw/zinc/32/60/87/557326087.db2.gz JDYAUOCAFGPZME-PZJWPPBQSA-N 1 2 440.548 2.338 40 0 IEABLO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000050197184 557395416 /nfs/dbraw/zinc/39/54/16/557395416.db2.gz KJPDWMMNIXDJJC-UYUGRFFFSA-N 1 2 428.529 2.322 40 0 IEABLO COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1C ZINC000223137566 557437627 /nfs/dbraw/zinc/43/76/27/557437627.db2.gz FLOSKVRQKIHUKZ-FGZHOGPDSA-N 1 2 443.617 2.451 40 0 IEABLO CC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223192516 557443928 /nfs/dbraw/zinc/44/39/28/557443928.db2.gz NJBIHHHWODAEIZ-QHCPKHFHSA-N 1 2 427.520 2.234 40 0 IEABLO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2S(=O)(=O)Nc2ccc(OC)cc2)CC1 ZINC000223420442 557470291 /nfs/dbraw/zinc/47/02/91/557470291.db2.gz JLZAYICPJCZDRU-UHFFFAOYSA-N 1 2 433.530 2.425 40 0 IEABLO Cc1cccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c12 ZINC000019822726 557507951 /nfs/dbraw/zinc/50/79/51/557507951.db2.gz LANVQZWYXUVWRI-HXUWFJFHSA-N 1 2 444.601 2.024 40 0 IEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCCCC2)n1 ZINC000225903362 557789704 /nfs/dbraw/zinc/78/97/04/557789704.db2.gz AFFBVMXQEBWDAJ-UHFFFAOYSA-N 1 2 433.626 2.076 40 0 IEABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1CCOC[C@@H](Cc2cccn3nccc23)C1 ZINC000257203983 568666923 /nfs/dbraw/zinc/66/69/23/568666923.db2.gz ASMSLCCWAHHBIO-FQEVSTJZSA-N 1 2 434.540 2.498 40 0 IEABLO Cc1[nH+]c2ccccc2n1CCC(=O)N(C)[C@H]1CCC[C@H](n2cnc3c2ncnc3N)[C@H]1O ZINC000257223764 568676052 /nfs/dbraw/zinc/67/60/52/568676052.db2.gz DYSHJVCGGIRBKF-WFXMLNOXSA-N 1 2 448.531 2.070 40 0 IEABLO CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)CC[NH+]2CCOCC2)C1 ZINC000257283530 568703927 /nfs/dbraw/zinc/70/39/27/568703927.db2.gz OYSZZEIMELYQBQ-FQEVSTJZSA-N 1 2 439.560 2.110 40 0 IEABLO CN(C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)CC[NH+]2CCOCC2)C1)C1CCCCC1 ZINC000257290957 568707142 /nfs/dbraw/zinc/70/71/42/568707142.db2.gz QFARGVNYSZHJFM-GOSISDBHSA-N 1 2 431.581 2.243 40 0 IEABLO Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CCCc3nc4ccccc4n3C)C2)nc[nH+]1 ZINC000257303941 568713030 /nfs/dbraw/zinc/71/30/30/568713030.db2.gz SJIYBNJDTQYIQU-XMMPIXPASA-N 1 2 436.560 2.484 40 0 IEABLO CC(C)(NC(=O)Cc1ccccc1)C(=O)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257318710 568719360 /nfs/dbraw/zinc/71/93/60/568719360.db2.gz VPAQTQBNVZEUBE-OAQYLSRUSA-N 1 2 434.540 2.489 40 0 IEABLO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@@H]3CN(C(=O)c4ccc(=O)n(C)c4)CCO3)c2)n1 ZINC000257332823 568725513 /nfs/dbraw/zinc/72/55/13/568725513.db2.gz XYUYFLSIZVUZLG-FQEVSTJZSA-N 1 2 434.500 2.453 40 0 IEABLO CC(C)n1c[nH+]c([C@H]2CN(C(=O)c3ccn(C)n3)C[C@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306129359 568765773 /nfs/dbraw/zinc/76/57/73/568765773.db2.gz IBHADMZXZRCPNH-NTKDMRAZSA-N 1 2 447.543 2.251 40 0 IEABLO Cc1nc(CN2CC[C@]3(CN(C(=O)Cc4ccco4)C[C@@H]3c3cn(C)c[nH+]3)C2=O)cs1 ZINC000306140258 568771494 /nfs/dbraw/zinc/77/14/94/568771494.db2.gz UOEMQGHEGMUYPU-XMSQKQJNSA-N 1 2 439.541 2.365 40 0 IEABLO Cc1nn2c(nccc2[C@@H]2CN(C(=O)CCc3ccccc3)CCO2)c1C[NH+]1CCOCC1 ZINC000019707721 569234422 /nfs/dbraw/zinc/23/44/22/569234422.db2.gz LKRDMXFTYCPQQZ-QHCPKHFHSA-N 1 2 449.555 2.403 40 0 IEABLO Cc1nn2c(nccc2[C@H]2CN(C(=O)CCc3ccccc3)CCO2)c1C[NH+]1CCOCC1 ZINC000019707722 569234546 /nfs/dbraw/zinc/23/45/46/569234546.db2.gz LKRDMXFTYCPQQZ-HSZRJFAPSA-N 1 2 449.555 2.403 40 0 IEABLO C[NH+](C)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1 ZINC000107108580 569250469 /nfs/dbraw/zinc/25/04/69/569250469.db2.gz ZXRRVOCXLWHXJD-XMHGGMMESA-N 1 2 440.525 2.438 40 0 IEABLO COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000208958275 569255820 /nfs/dbraw/zinc/25/58/20/569255820.db2.gz YEOXLNQSFCCROZ-MBNRZODZSA-N 1 2 443.569 2.220 40 0 IEABLO COc1ccc(NC(=O)N2CCC(O)(c3csc(C[N@@H+]4CC[C@@H](O)C4)n3)CC2)cc1 ZINC000225422550 291335692 /nfs/dbraw/zinc/33/56/92/291335692.db2.gz YCCGXPXDQIRFDA-MRXNPFEDSA-N 1 2 432.546 2.234 40 0 biogenic,in-vitro IEABLO COc1ccc(NC(=O)N2CCC(O)(c3csc(C[N@H+]4CC[C@@H](O)C4)n3)CC2)cc1 ZINC000225422550 291335695 /nfs/dbraw/zinc/33/56/95/291335695.db2.gz YCCGXPXDQIRFDA-MRXNPFEDSA-N 1 2 432.546 2.234 40 0 biogenic,in-vitro IEABLO CC(=O)N1CCC[C@@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)NCc2[nH+]ccn2C)C1 ZINC000012087519 519545648 /nfs/dbraw/zinc/54/56/48/519545648.db2.gz QUFGGVQJMNQDIC-CVDCTZTESA-N 1 2 441.507 2.387 40 0 IEABLO CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2-n2cc[nH+]c2)Oc2ccc(Cl)cc21 ZINC000020487270 525185255 /nfs/dbraw/zinc/18/52/55/525185255.db2.gz QTTNCFDJJYVWHU-IBGZPJMESA-N 1 2 446.916 2.369 40 0 IEABLO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3cc[nH+]c3)C2)cc1Cl ZINC000408591006 555951253 /nfs/dbraw/zinc/95/12/53/555951253.db2.gz IJJJMMQNPBEYCW-HNNXBMFYSA-N 1 2 440.953 2.152 40 0 IEABLO COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCCn2cc[nH+]c2)C1 ZINC000408597477 555965077 /nfs/dbraw/zinc/96/50/77/555965077.db2.gz WVYREQYGJJHGBR-OAHLLOKOSA-N 1 2 440.953 2.152 40 0 IEABLO COc1ccccc1N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(C)(=O)=O ZINC000408602888 555971768 /nfs/dbraw/zinc/97/17/68/555971768.db2.gz DCQQNOCTENBINA-DHZHZOJOSA-N 1 2 443.569 2.319 40 0 IEABLO CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408626436 555997221 /nfs/dbraw/zinc/99/72/21/555997221.db2.gz YWHHJDDXCPRAHQ-MDWZMJQESA-N 1 2 441.597 2.348 40 0 IEABLO CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000408702254 556108944 /nfs/dbraw/zinc/10/89/44/556108944.db2.gz MDSOYABXHLIFDY-UHFFFAOYSA-N 1 2 449.598 2.296 40 0 IEABLO CCS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1ccc2c(c1)OCO2 ZINC000030849488 556508449 /nfs/dbraw/zinc/50/84/49/556508449.db2.gz XLXGGHBBTUBIPI-UHFFFAOYSA-N 1 2 442.497 2.074 40 0 IEABLO COc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N(C)C ZINC000016163199 556587033 /nfs/dbraw/zinc/58/70/33/556587033.db2.gz YWTKAGYHWCMAEM-JXMROGBWSA-N 1 2 443.569 2.417 40 0 IEABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[NH2+]CC2=O)NCc1ccccn1 ZINC000205546265 556621595 /nfs/dbraw/zinc/62/15/95/556621595.db2.gz CKJXYZVMRKDHDW-JCMFBHBNSA-N 1 2 434.540 2.291 40 0 IEABLO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)c3cn(C)c4ccccc34)CC2)cc1 ZINC000019290377 556730554 /nfs/dbraw/zinc/73/05/54/556730554.db2.gz DAQZERPTARIFSU-QFIPXVFZSA-N 1 2 429.542 2.227 40 0 IEABLO COc1cccc2c1O[C@H](C[NH+]1CCN(C[C@H]3COc4cccc(OC)c4O3)CC1)CO2 ZINC000019365949 556746125 /nfs/dbraw/zinc/74/61/25/556746125.db2.gz KHRMPWAELMUFBE-HDICACEKSA-N 1 2 442.512 2.301 40 0 IEABLO COc1cccc2c1O[C@H](CN1CC[NH+](C[C@H]3COc4cccc(OC)c4O3)CC1)CO2 ZINC000019365949 556746129 /nfs/dbraw/zinc/74/61/29/556746129.db2.gz KHRMPWAELMUFBE-HDICACEKSA-N 1 2 442.512 2.301 40 0 IEABLO CCS(=O)(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCCC2)CC4)C1 ZINC000019520307 556776146 /nfs/dbraw/zinc/77/61/46/556776146.db2.gz XJHKWSHYHBWELE-OAHLLOKOSA-N 1 2 433.578 2.265 40 0 IEABLO CCS(=O)(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCCC2)CC4)C1 ZINC000019520307 556776150 /nfs/dbraw/zinc/77/61/50/556776150.db2.gz XJHKWSHYHBWELE-OAHLLOKOSA-N 1 2 433.578 2.265 40 0 IEABLO CCn1cc([C@@H](O)C[NH+]2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c2ccccc21 ZINC000019524769 556782092 /nfs/dbraw/zinc/78/20/92/556782092.db2.gz NNGZCLKWRVYTPB-QFIPXVFZSA-N 1 2 434.606 2.289 40 0 IEABLO O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCCC1)OCO3 ZINC000006446632 556833560 /nfs/dbraw/zinc/83/35/60/556833560.db2.gz RVJZIWZTCLCUNX-OAQYLSRUSA-N 1 2 430.468 2.477 40 0 IEABLO Cc1cc(-c2ccc(N)[nH+]c2)cc(C2CCN(C(=O)COCCN3CCCC3=O)CC2)n1 ZINC000019692099 556848246 /nfs/dbraw/zinc/84/82/46/556848246.db2.gz QSRVHJMNCNBBIV-UHFFFAOYSA-N 1 2 437.544 2.379 40 0 IEABLO CN1C(=O)NC2(CCN(C(=O)c3sc4ccccc4c3[C@H]3C[N@H+](C)CCO3)CC2)C1=O ZINC000019696773 556853770 /nfs/dbraw/zinc/85/37/70/556853770.db2.gz ZHMZAKYYWPLQJQ-OAHLLOKOSA-N 1 2 442.541 2.061 40 0 IEABLO CN1C(=O)NC2(CCN(C(=O)c3sc4ccccc4c3[C@H]3C[N@@H+](C)CCO3)CC2)C1=O ZINC000019696773 556853774 /nfs/dbraw/zinc/85/37/74/556853774.db2.gz ZHMZAKYYWPLQJQ-OAHLLOKOSA-N 1 2 442.541 2.061 40 0 IEABLO Cn1nc2c(c1C(=O)N1CCC[C@@H]1c1ccc(C(=O)N3CC[NH+](C)CC3)cn1)CCCC2 ZINC000019708502 556869155 /nfs/dbraw/zinc/86/91/55/556869155.db2.gz BCVKSWJTNBATND-OAQYLSRUSA-N 1 2 436.560 2.059 40 0 IEABLO CNc1nc([C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)nc2c1C[N@H+](C)CC2 ZINC000019710452 556873458 /nfs/dbraw/zinc/87/34/58/556873458.db2.gz SVAMTEMWWIYWKM-MRXNPFEDSA-N 1 2 445.589 2.392 40 0 IEABLO CNc1nc([C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)nc2c1C[N@@H+](C)CC2 ZINC000019710452 556873461 /nfs/dbraw/zinc/87/34/61/556873461.db2.gz SVAMTEMWWIYWKM-MRXNPFEDSA-N 1 2 445.589 2.392 40 0 IEABLO CNc1nc(C2CCN(C(=O)[C@H]3CC(=O)Nc4ccccc43)CC2)nc2c1C[N@H+](C)CC2 ZINC000019711401 556876184 /nfs/dbraw/zinc/87/61/84/556876184.db2.gz UPAUPACERBSHCI-KRWDZBQOSA-N 1 2 434.544 2.338 40 0 IEABLO CNc1nc(C2CCN(C(=O)[C@H]3CC(=O)Nc4ccccc43)CC2)nc2c1C[N@@H+](C)CC2 ZINC000019711401 556876187 /nfs/dbraw/zinc/87/61/87/556876187.db2.gz UPAUPACERBSHCI-KRWDZBQOSA-N 1 2 434.544 2.338 40 0 IEABLO CNC(=O)c1cn(C)nc1CC1CC[NH+](CC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)CC1 ZINC000019756633 556900438 /nfs/dbraw/zinc/90/04/38/556900438.db2.gz FAXBFWGSPZAARS-AWEZNQCLSA-N 1 2 444.605 2.254 40 0 IEABLO CNC(=O)c1cn(C)nc1CC1CC[NH+](CC(=O)Nc2nc3c(s2)C[C@H](C)CC3)CC1 ZINC000019756630 556900472 /nfs/dbraw/zinc/90/04/72/556900472.db2.gz FAXBFWGSPZAARS-CQSZACIVSA-N 1 2 444.605 2.254 40 0 IEABLO COc1ccccc1CNC(=O)c1cnc([C@H]2CCC[N@@H+]2CC(=O)N2CCCC2)nc1C ZINC000072346294 556917819 /nfs/dbraw/zinc/91/78/19/556917819.db2.gz JMNWAGVHXZYEQV-HXUWFJFHSA-N 1 2 437.544 2.483 40 0 IEABLO COc1ccccc1CNC(=O)c1cnc([C@H]2CCC[N@H+]2CC(=O)N2CCCC2)nc1C ZINC000072346294 556917821 /nfs/dbraw/zinc/91/78/21/556917821.db2.gz JMNWAGVHXZYEQV-HXUWFJFHSA-N 1 2 437.544 2.483 40 0 IEABLO COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)c1 ZINC000019819911 556923332 /nfs/dbraw/zinc/92/33/32/556923332.db2.gz KTSXYIWUZSHRKG-CYBMUJFWSA-N 1 2 426.477 2.131 40 0 IEABLO COc1cc(C)ccc1OCC(=O)N1CCO[C@H](c2ncncc2-c2cc[nH+]c(N)c2)C1 ZINC000072370853 556936822 /nfs/dbraw/zinc/93/68/22/556936822.db2.gz HGOCLPOUOLGHLV-FQEVSTJZSA-N 1 2 435.484 2.417 40 0 IEABLO COc1ccc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1N1CCCC1=O ZINC000020110731 556985265 /nfs/dbraw/zinc/98/52/65/556985265.db2.gz YSKVDJFTCZNAIP-UHFFFAOYSA-N 1 2 426.498 2.486 40 0 IEABLO O=C(c1ccccc1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000096251483 557188998 /nfs/dbraw/zinc/18/89/98/557188998.db2.gz RUFQWRVYHRIWBL-OFVILXPXSA-N 1 2 434.540 2.299 40 0 IEABLO O=C(C1CC1)N1CCc2nc3cc(C4CC[NH+](CC5=CCCOC5)CC4)[nH]n3c(=O)c2C1 ZINC000100232598 557249588 /nfs/dbraw/zinc/24/95/88/557249588.db2.gz INGZCDUJYQWOED-UHFFFAOYSA-N 1 2 437.544 2.256 40 0 IEABLO CCCC(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCOCC2)CC4)C1 ZINC000100233606 557250506 /nfs/dbraw/zinc/25/05/06/557250506.db2.gz OHZLPRUHBSUSON-MRXNPFEDSA-N 1 2 427.549 2.478 40 0 IEABLO CCCC(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCOCC2)CC4)C1 ZINC000100233606 557250508 /nfs/dbraw/zinc/25/05/08/557250508.db2.gz OHZLPRUHBSUSON-MRXNPFEDSA-N 1 2 427.549 2.478 40 0 IEABLO CC[C@@H](c1nnnn1CCOC)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000057674948 557253667 /nfs/dbraw/zinc/25/36/67/557253667.db2.gz SUTOKPNYYRHQOR-IBGZPJMESA-N 1 2 428.537 2.114 40 0 IEABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000057674948 557253672 /nfs/dbraw/zinc/25/36/72/557253672.db2.gz SUTOKPNYYRHQOR-IBGZPJMESA-N 1 2 428.537 2.114 40 0 IEABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000057674958 557253724 /nfs/dbraw/zinc/25/37/24/557253724.db2.gz CKSANASIVDEPPX-FQEVSTJZSA-N 1 2 428.537 2.195 40 0 IEABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000057674958 557253725 /nfs/dbraw/zinc/25/37/25/557253725.db2.gz CKSANASIVDEPPX-FQEVSTJZSA-N 1 2 428.537 2.195 40 0 IEABLO COC(=O)c1ccc(N2C(=O)C[C@H](N3CC[NH+](C/C=C\c4ccccc4)CC3)C2=O)cc1 ZINC000022933358 557274981 /nfs/dbraw/zinc/27/49/81/557274981.db2.gz BWFKSXOESQXZOQ-ZQAYIGKJSA-N 1 2 433.508 2.436 40 0 IEABLO CC[C@@H](C)[C@@H](NC(=O)/C=C/c1ccc(Br)o1)C(=O)NCC[NH+]1CCOCC1 ZINC000032925708 557318174 /nfs/dbraw/zinc/31/81/74/557318174.db2.gz MWSDDIOKJFYMEE-HKUPRMALSA-N 1 2 442.354 2.035 40 0 IEABLO COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1C ZINC000223137686 557437585 /nfs/dbraw/zinc/43/75/85/557437585.db2.gz FLOSKVRQKIHUKZ-FCHUYYIVSA-N 1 2 443.617 2.451 40 0 IEABLO C[NH+]1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)CC1 ZINC000026113756 557440838 /nfs/dbraw/zinc/44/08/38/557440838.db2.gz NYRGFHXUIANEQX-IBGZPJMESA-N 1 2 435.933 2.070 40 0 IEABLO COc1ccc(CN(C(C)=O)[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223261521 557452310 /nfs/dbraw/zinc/45/23/10/557452310.db2.gz VDMIUGJRZOPRLV-XMMPIXPASA-N 1 2 439.556 2.103 40 0 IEABLO COc1ccc(CN(C(C)=O)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223544016 557483723 /nfs/dbraw/zinc/48/37/23/557483723.db2.gz DDAGGMGATYRNMM-QHCPKHFHSA-N 1 2 425.529 2.233 40 0 IEABLO CC(C)[C@@H](c1nnnn1C[C@H]1CCCO1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019445997 557499398 /nfs/dbraw/zinc/49/93/98/557499398.db2.gz KHBNDWXWXJUTOK-NQIIRXRSSA-N 1 2 428.537 2.096 40 0 IEABLO CC(C)C[C@H](c1nnnn1C[C@@H]1CCCO1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019446835 557499443 /nfs/dbraw/zinc/49/94/43/557499443.db2.gz GSFAYDRYMNISSC-VQTJNVASSA-N 1 2 442.564 2.486 40 0 IEABLO COCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000019824117 557508253 /nfs/dbraw/zinc/50/82/53/557508253.db2.gz VRWQSLWAVPJCMK-UHFFFAOYSA-N 1 2 446.617 2.190 40 0 IEABLO CC[C@H](C)NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000020081353 557514766 /nfs/dbraw/zinc/51/47/66/557514766.db2.gz UPSUNVHHLZQNEN-INIZCTEOSA-N 1 2 432.590 2.344 40 0 IEABLO COc1cccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1OC ZINC000225048738 557682810 /nfs/dbraw/zinc/68/28/10/557682810.db2.gz BBNDYGAAMVCVKT-UHFFFAOYSA-N 1 2 433.530 2.201 40 0 IEABLO C[C@H]1C[C@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225903212 557789641 /nfs/dbraw/zinc/78/96/41/557789641.db2.gz DDDIGSRHJDODHM-ROUUACIJSA-N 1 2 447.653 2.178 40 0 IEABLO COc1ccc(NC(=O)C(=O)NCCN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000059483675 557825059 /nfs/dbraw/zinc/82/50/59/557825059.db2.gz WQUGVCKFTZXOLT-UHFFFAOYSA-N 1 2 430.936 2.221 40 0 IEABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1CCOC[C@H](Cc2cccn3nccc23)C1 ZINC000257203984 568666928 /nfs/dbraw/zinc/66/69/28/568666928.db2.gz ASMSLCCWAHHBIO-HXUWFJFHSA-N 1 2 434.540 2.498 40 0 IEABLO CNc1nc([C@@H]2CCN(S(=O)(=O)c3cc(C)c(OC)cc3C)C2)nc2c1C[N@H+](C)CC2 ZINC000257245885 568686364 /nfs/dbraw/zinc/68/63/64/568686364.db2.gz IRMPBSLXQDPBOK-MRXNPFEDSA-N 1 2 445.589 2.310 40 0 IEABLO CNc1nc([C@@H]2CCN(S(=O)(=O)c3cc(C)c(OC)cc3C)C2)nc2c1C[N@@H+](C)CC2 ZINC000257245885 568686367 /nfs/dbraw/zinc/68/63/67/568686367.db2.gz IRMPBSLXQDPBOK-MRXNPFEDSA-N 1 2 445.589 2.310 40 0 IEABLO CNc1nc([C@@H]2CCN(C(=O)c3cccc(CN4CCCC4=O)c3)C2)nc2c1C[N@H+](C)CC2 ZINC000257281534 568702819 /nfs/dbraw/zinc/70/28/19/568702819.db2.gz OPQUPJZWCKYUOT-LJQANCHMSA-N 1 2 448.571 2.258 40 0 IEABLO CNc1nc([C@@H]2CCN(C(=O)c3cccc(CN4CCCC4=O)c3)C2)nc2c1C[N@@H+](C)CC2 ZINC000257281534 568702822 /nfs/dbraw/zinc/70/28/22/568702822.db2.gz OPQUPJZWCKYUOT-LJQANCHMSA-N 1 2 448.571 2.258 40 0 IEABLO CCOc1ccc(C[N@@H+]2CCc3nc([C@H]4CCN(C(C)=O)C4)nc(NC)c3C2)cc1CO ZINC000257282765 568703249 /nfs/dbraw/zinc/70/32/49/568703249.db2.gz OVEUVIBCBDYSBP-SFHVURJKSA-N 1 2 439.560 2.303 40 0 IEABLO CCOc1ccc(C[N@H+]2CCc3nc([C@H]4CCN(C(C)=O)C4)nc(NC)c3C2)cc1CO ZINC000257282765 568703251 /nfs/dbraw/zinc/70/32/51/568703251.db2.gz OVEUVIBCBDYSBP-SFHVURJKSA-N 1 2 439.560 2.303 40 0 IEABLO Cc1cc(N2CCC[C@](O)(CNC(=O)Cn3c4ccccc4nc3C(F)(F)F)C2)nc[nH+]1 ZINC000257299129 568710804 /nfs/dbraw/zinc/71/08/04/568710804.db2.gz ROVOVILUXRRVRI-FQEVSTJZSA-N 1 2 448.449 2.301 40 0 IEABLO O=C(NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H]([NH+]2CCOCC2)CC1)c1[nH]nc2c1CCC2 ZINC000257312111 568716216 /nfs/dbraw/zinc/71/62/16/568716216.db2.gz UMONYMPTWBIOJQ-TZBSWOFLSA-N 1 2 438.572 2.202 40 0 IEABLO CC(C)n1c[nH+]c([C@H]2CN(C(=O)c3ccn(C)n3)C[C@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306124965 568763446 /nfs/dbraw/zinc/76/34/46/568763446.db2.gz CDKVPTNXXUZBPW-NTKDMRAZSA-N 1 2 447.543 2.251 40 0 IEABLO CC(C)n1c[nH+]c([C@@H]2CN(C(=O)c3ccn(C)n3)C[C@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306124966 568763615 /nfs/dbraw/zinc/76/36/15/568763615.db2.gz CDKVPTNXXUZBPW-YADARESESA-N 1 2 447.543 2.251 40 0 IEABLO Cc1cccc(C[N@@H+]2C[C@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccn4)[C@H]3C2)n1 ZINC000306136380 568769384 /nfs/dbraw/zinc/76/93/84/568769384.db2.gz PSADTBGMCQALML-VQTJNVASSA-N 1 2 437.525 2.016 40 0 IEABLO Cc1cccc(C[N@H+]2C[C@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccn4)[C@H]3C2)n1 ZINC000306136380 568769386 /nfs/dbraw/zinc/76/93/86/568769386.db2.gz PSADTBGMCQALML-VQTJNVASSA-N 1 2 437.525 2.016 40 0 IEABLO Cc1nc(Cn2cc[nH+]c2[C@@H]2CN(C(=O)CS(C)(=O)=O)Cc3ccccc32)cs1 ZINC000306143927 568773639 /nfs/dbraw/zinc/77/36/39/568773639.db2.gz YQVOIBCNUZLWIT-GOSISDBHSA-N 1 2 430.555 2.215 40 0 IEABLO Cc1nc(Cn2cc[nH+]c2[C@H]2CN(C(=O)CS(C)(=O)=O)Cc3ccccc32)cs1 ZINC000306143928 568773657 /nfs/dbraw/zinc/77/36/57/568773657.db2.gz YQVOIBCNUZLWIT-SFHVURJKSA-N 1 2 430.555 2.215 40 0 IEABLO CN(c1nc(N2CCCC2)[nH+]c2c1CN(Cc1ccccc1)CC2)[C@H]1CCS(=O)(=O)C1 ZINC000019586747 569227188 /nfs/dbraw/zinc/22/71/88/569227188.db2.gz KAOOTDKIUKRUNT-IBGZPJMESA-N 1 2 441.601 2.258 40 0 IEABLO CC(=O)N1C[C@H]([NH2+][C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C(c2ccc(Oc3ccccc3)cc2)=N1 ZINC000008781411 569290693 /nfs/dbraw/zinc/29/06/93/569290693.db2.gz XFTRHCIMFJAQGE-SFTDATJTSA-N 1 2 433.468 2.422 40 0 IEABLO CC(=O)N1C[C@H]([NH2+][C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C(c2ccc(Oc3ccccc3)cc2)=N1 ZINC000008781411 569290694 /nfs/dbraw/zinc/29/06/94/569290694.db2.gz XFTRHCIMFJAQGE-SFTDATJTSA-N 1 2 433.468 2.422 40 0 IEABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)Cc3ccccc3)cc2)[C@H]1CO ZINC000072321499 291337307 /nfs/dbraw/zinc/33/73/07/291337307.db2.gz IFRAXLJPSHAZPW-HYBUGGRVSA-N 1 2 434.496 2.062 40 0 biogenic,in-vitro IEABLO CC(=O)c1cccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(C)(=O)=O)c1 ZINC000022517405 518424369 /nfs/dbraw/zinc/42/43/69/518424369.db2.gz ZWKPVEQDEZKWDJ-UHFFFAOYSA-N 1 2 426.498 2.157 40 0 IEABLO COc1ccc(C)cc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(C)(=O)=O ZINC000020457699 523817844 /nfs/dbraw/zinc/81/78/44/523817844.db2.gz FRXWYUQBNCQZMD-UHFFFAOYSA-N 1 2 428.514 2.272 40 0 IEABLO CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000022231368 525158674 /nfs/dbraw/zinc/15/86/74/525158674.db2.gz AZZNTTSVQFLYJL-UHFFFAOYSA-N 1 2 442.541 2.435 40 0 IEABLO Cc1ccccc1NC(=O)CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2 ZINC000022909115 525240962 /nfs/dbraw/zinc/24/09/62/525240962.db2.gz XGKGHAAESRJKKH-UHFFFAOYSA-N 1 2 442.585 2.494 40 0 IEABLO Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000022485717 525524586 /nfs/dbraw/zinc/52/45/86/525524586.db2.gz SVSNFYWJYQZKLC-GXSJLCMTSA-N 1 2 427.265 2.371 40 0 IEABLO Cc1nn(Cc2ccc(C(=O)N[C@H](C)C[NH+]3CCOCC3)o2)c(C)c1Br ZINC000022469322 526288305 /nfs/dbraw/zinc/28/83/05/526288305.db2.gz NKLSSTZOBZLYDU-GFCCVEGCSA-N 1 2 425.327 2.354 40 0 IEABLO C[NH+]1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)CC1 ZINC000408586827 555939538 /nfs/dbraw/zinc/93/95/38/555939538.db2.gz CBQZFNOPJYKSRG-UHFFFAOYSA-N 1 2 441.912 2.433 40 0 IEABLO Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCCCn1cc[nH+]c1 ZINC000408594890 555961102 /nfs/dbraw/zinc/96/11/02/555961102.db2.gz RBDXEOWXEAKTMG-UHFFFAOYSA-N 1 2 442.541 2.255 40 0 IEABLO Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCCCn1cc[nH+]c1 ZINC000408595714 555962488 /nfs/dbraw/zinc/96/24/88/555962488.db2.gz STFQCMXTXJWLDG-UHFFFAOYSA-N 1 2 434.562 2.388 40 0 IEABLO CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408607105 555967336 /nfs/dbraw/zinc/96/73/36/555967336.db2.gz QBDGADRNTNJUJA-IBGZPJMESA-N 1 2 445.585 2.485 40 0 IEABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2cc(C)ccc2C)cc1 ZINC000408619865 555988928 /nfs/dbraw/zinc/98/89/28/555988928.db2.gz OBBNRGOHSCAEMP-UHFFFAOYSA-N 1 2 445.585 2.256 40 0 IEABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(C)cc2C)cc1 ZINC000408627523 555998356 /nfs/dbraw/zinc/99/83/56/555998356.db2.gz NLWZBYVWQHHQBS-UHFFFAOYSA-N 1 2 445.585 2.256 40 0 IEABLO COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000408701859 556105366 /nfs/dbraw/zinc/10/53/66/556105366.db2.gz HIGAENKNFJEQMJ-UHFFFAOYSA-N 1 2 443.569 2.438 40 0 IEABLO CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000014830983 556448952 /nfs/dbraw/zinc/44/89/52/556448952.db2.gz LHMDQDDNSBPGJB-UHFFFAOYSA-N 1 2 431.514 2.052 40 0 IEABLO COc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)NC(C)C ZINC000015345060 556522192 /nfs/dbraw/zinc/52/21/92/556522192.db2.gz LDKDEYJRJGWBIZ-UHFFFAOYSA-N 1 2 431.558 2.340 40 0 IEABLO COc1cc([C@](O)(CC[NH+]2CCOCC2)c2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000031623920 556524832 /nfs/dbraw/zinc/52/48/32/556524832.db2.gz XWBSCGPJAQTQQO-QHCPKHFHSA-N 1 2 431.485 2.399 40 0 IEABLO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccccc1F ZINC000039964046 556630975 /nfs/dbraw/zinc/63/09/75/556630975.db2.gz FUEDFIVRNHUBGL-HXUWFJFHSA-N 1 2 437.475 2.424 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cncc(Br)c3)cc2)CC1 ZINC000016740349 556634250 /nfs/dbraw/zinc/63/42/50/556634250.db2.gz LKQLVJCIRDQJOZ-UHFFFAOYSA-N 1 2 439.335 2.033 40 0 IEABLO COc1cccc(-c2cc(-c3cccnc3)nn2CCNC(=O)[C@H](C)[NH+]2CCOCC2)c1 ZINC000019080280 556695832 /nfs/dbraw/zinc/69/58/32/556695832.db2.gz CKGFIBPRIMRKBL-SFHVURJKSA-N 1 2 435.528 2.458 40 0 IEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c([C@H]4CCN(C(=O)c5cnccn5)C4)nc3C2)cc1 ZINC000019555660 556798688 /nfs/dbraw/zinc/79/86/88/556798688.db2.gz GPUPHHGGFYNINQ-KRWDZBQOSA-N 1 2 446.511 2.169 40 0 IEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c([C@H]4CCN(C(=O)c5cnccn5)C4)nc3C2)cc1 ZINC000019555660 556798689 /nfs/dbraw/zinc/79/86/89/556798689.db2.gz GPUPHHGGFYNINQ-KRWDZBQOSA-N 1 2 446.511 2.169 40 0 IEABLO COc1cccc(C[N@@H+]2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)c1 ZINC000019565243 556806237 /nfs/dbraw/zinc/80/62/37/556806237.db2.gz WZTFUJXIVPBEBK-IBGZPJMESA-N 1 2 432.546 2.236 40 0 IEABLO COc1cccc(C[N@H+]2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)c1 ZINC000019565243 556806240 /nfs/dbraw/zinc/80/62/40/556806240.db2.gz WZTFUJXIVPBEBK-IBGZPJMESA-N 1 2 432.546 2.236 40 0 IEABLO COc1ccccc1S(=O)(=O)N1CCCC[C@@H]1c1nc2c(c(N(C)C)n1)C[N@H+](C)CC2 ZINC000019710285 556872276 /nfs/dbraw/zinc/87/22/76/556872276.db2.gz VLBOXQZFNPRFGW-GOSISDBHSA-N 1 2 445.589 2.455 40 0 IEABLO COc1ccccc1S(=O)(=O)N1CCCC[C@@H]1c1nc2c(c(N(C)C)n1)C[N@@H+](C)CC2 ZINC000019710285 556872280 /nfs/dbraw/zinc/87/22/80/556872280.db2.gz VLBOXQZFNPRFGW-GOSISDBHSA-N 1 2 445.589 2.455 40 0 IEABLO CNc1nc([C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)nc2c1C[N@H+](C)CC2 ZINC000019710453 556873413 /nfs/dbraw/zinc/87/34/13/556873413.db2.gz SVAMTEMWWIYWKM-INIZCTEOSA-N 1 2 445.589 2.392 40 0 IEABLO CNc1nc([C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)nc2c1C[N@@H+](C)CC2 ZINC000019710453 556873417 /nfs/dbraw/zinc/87/34/17/556873417.db2.gz SVAMTEMWWIYWKM-INIZCTEOSA-N 1 2 445.589 2.392 40 0 IEABLO CNc1nc(C2CC[NH+](CC(=O)Nc3ccccc3F)CC2)nc2c1CN(C(C)=O)CC2 ZINC000019711364 556875846 /nfs/dbraw/zinc/87/58/46/556875846.db2.gz QBKJPCDDMFCBKI-UHFFFAOYSA-N 1 2 440.523 2.380 40 0 IEABLO CNc1nc(C2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)nc2c1CN(C(C)=O)CC2 ZINC000019711425 556876205 /nfs/dbraw/zinc/87/62/05/556876205.db2.gz JTZXEHOTGPLVJW-UHFFFAOYSA-N 1 2 440.523 2.380 40 0 IEABLO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(=O)n(CC(=O)N2CCc3ccccc32)c1)C1CC1 ZINC000019749268 556893366 /nfs/dbraw/zinc/89/33/66/556893366.db2.gz UQLIUTLWEUVGIC-QFIPXVFZSA-N 1 2 431.496 2.052 40 0 IEABLO O=C(CN1CC[C@]2(CC(=O)c3cc(Cl)ccc3O2)CCC1=O)NCCn1cc[nH+]c1 ZINC000072327690 556904792 /nfs/dbraw/zinc/90/47/92/556904792.db2.gz WWYUYXSVAZWNGD-NRFANRHFSA-N 1 2 430.892 2.069 40 0 IEABLO CCn1nc(C)c(C[N@@H+]2CCO[C@H](c3cc(C(=O)NCCO)c4ccccc4n3)C2)c1C ZINC000019762381 556906897 /nfs/dbraw/zinc/90/68/97/556906897.db2.gz GFQBRLSZHNHLMM-QHCPKHFHSA-N 1 2 437.544 2.364 40 0 IEABLO CCn1nc(C)c(C[N@H+]2CCO[C@H](c3cc(C(=O)NCCO)c4ccccc4n3)C2)c1C ZINC000019762381 556906900 /nfs/dbraw/zinc/90/69/00/556906900.db2.gz GFQBRLSZHNHLMM-QHCPKHFHSA-N 1 2 437.544 2.364 40 0 IEABLO CCn1nc(C)c(C[N@@H+]2CCO[C@@H](c3cc(C(=O)NCCO)c4ccccc4n3)C2)c1C ZINC000019762379 556906955 /nfs/dbraw/zinc/90/69/55/556906955.db2.gz GFQBRLSZHNHLMM-HSZRJFAPSA-N 1 2 437.544 2.364 40 0 IEABLO CCn1nc(C)c(C[N@H+]2CCO[C@@H](c3cc(C(=O)NCCO)c4ccccc4n3)C2)c1C ZINC000019762379 556906957 /nfs/dbraw/zinc/90/69/57/556906957.db2.gz GFQBRLSZHNHLMM-HSZRJFAPSA-N 1 2 437.544 2.364 40 0 IEABLO CCn1cc(C[N@@H+]2CCO[C@H](c3cc(C(=O)N4CCOCC4)c4ccccc4n3)C2)cn1 ZINC000019762913 556907744 /nfs/dbraw/zinc/90/77/44/556907744.db2.gz HPEGZGBAYDLSGS-QHCPKHFHSA-N 1 2 435.528 2.497 40 0 IEABLO CCn1cc(C[N@H+]2CCO[C@H](c3cc(C(=O)N4CCOCC4)c4ccccc4n3)C2)cn1 ZINC000019762913 556907748 /nfs/dbraw/zinc/90/77/48/556907748.db2.gz HPEGZGBAYDLSGS-QHCPKHFHSA-N 1 2 435.528 2.497 40 0 IEABLO COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)c(OC)c1 ZINC000019819927 556923409 /nfs/dbraw/zinc/92/34/09/556923409.db2.gz MNAYWAULUFCLBG-CYBMUJFWSA-N 1 2 426.477 2.131 40 0 IEABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](C(=O)Nc1cccc(Cl)c1Cl)CC(=O)N2 ZINC000019819957 556923415 /nfs/dbraw/zinc/92/34/15/556923415.db2.gz ZJLJJHZHDPMERI-VIFPVBQESA-N 1 2 437.287 2.267 40 0 IEABLO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1N1CCCC1=O ZINC000019933079 556949650 /nfs/dbraw/zinc/94/96/50/556949650.db2.gz SBHQCBVTPJDYLD-UHFFFAOYSA-N 1 2 429.542 2.329 40 0 IEABLO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC[NH+]2CCN(C)CC2)ccc1C ZINC000022933442 557051315 /nfs/dbraw/zinc/05/13/15/557051315.db2.gz YFEDOYZTSLHAKR-UHFFFAOYSA-N 1 2 444.601 2.472 40 0 IEABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCN(C)CC3)cc2C)cc1 ZINC000022933916 557051702 /nfs/dbraw/zinc/05/17/02/557051702.db2.gz UUXNWTYTEFKSLY-UHFFFAOYSA-N 1 2 444.601 2.472 40 0 IEABLO C[C@@H]1C[NH+](CC(=O)N2CCN(C)C(=O)[C@H]2Cc2ccc(-c3cccnc3)cc2)C[C@@H](C)O1 ZINC000409412829 557109094 /nfs/dbraw/zinc/10/90/94/557109094.db2.gz PRTBAUBOHHBVDF-DNVFCKCGSA-N 1 2 436.556 2.070 40 0 IEABLO C[C@@H]1C[N@@H+](CC(=O)N2CCN(C)C(=O)[C@H]2Cc2ccc(-c3cccnc3)cc2)C[C@H](C)O1 ZINC000409412831 557109327 /nfs/dbraw/zinc/10/93/27/557109327.db2.gz PRTBAUBOHHBVDF-SELNLUPBSA-N 1 2 436.556 2.070 40 0 IEABLO C[C@@H]1C[N@H+](CC(=O)N2CCN(C)C(=O)[C@H]2Cc2ccc(-c3cccnc3)cc2)C[C@H](C)O1 ZINC000409412831 557109331 /nfs/dbraw/zinc/10/93/31/557109331.db2.gz PRTBAUBOHHBVDF-SELNLUPBSA-N 1 2 436.556 2.070 40 0 IEABLO Fc1ccc([C@@H]2NC3=NCN(CC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1 ZINC000020556180 557121971 /nfs/dbraw/zinc/12/19/71/557121971.db2.gz CLVPMOALVMJIGF-OAQYLSRUSA-N 1 2 435.507 2.051 40 0 IEABLO Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1 ZINC000057589625 557249972 /nfs/dbraw/zinc/24/99/72/557249972.db2.gz NFLAKQAYRUXFKQ-JOCHJYFZSA-N 1 2 430.512 2.417 40 0 IEABLO O=C(C1CC1)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCOCC2)CC4)C1 ZINC000100233620 557250444 /nfs/dbraw/zinc/25/04/44/557250444.db2.gz NHVFSHUBEGHUAD-INIZCTEOSA-N 1 2 425.533 2.088 40 0 IEABLO O=C(C1CC1)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCOCC2)CC4)C1 ZINC000100233620 557250446 /nfs/dbraw/zinc/25/04/46/557250446.db2.gz NHVFSHUBEGHUAD-INIZCTEOSA-N 1 2 425.533 2.088 40 0 IEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000057642667 557255970 /nfs/dbraw/zinc/25/59/70/557255970.db2.gz PGXCLQILALMHAG-UHFFFAOYSA-N 1 2 448.527 2.346 40 0 IEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000057642667 557255972 /nfs/dbraw/zinc/25/59/72/557255972.db2.gz PGXCLQILALMHAG-UHFFFAOYSA-N 1 2 448.527 2.346 40 0 IEABLO COc1ccc(Cn2nnnc2C[N@H+](CCCO)Cc2cc3cccc(C)c3[nH]c2=O)cc1 ZINC000057642670 557256047 /nfs/dbraw/zinc/25/60/47/557256047.db2.gz ZTCFIVCUJDRYBQ-UHFFFAOYSA-N 1 2 448.527 2.265 40 0 IEABLO COc1ccc(Cn2nnnc2C[N@@H+](CCCO)Cc2cc3cccc(C)c3[nH]c2=O)cc1 ZINC000057642670 557256049 /nfs/dbraw/zinc/25/60/49/557256049.db2.gz ZTCFIVCUJDRYBQ-UHFFFAOYSA-N 1 2 448.527 2.265 40 0 IEABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3CCc3ccccc3)cc2c1 ZINC000057643132 557256148 /nfs/dbraw/zinc/25/61/48/557256148.db2.gz MXZAMQAMECJIFV-UHFFFAOYSA-N 1 2 432.528 2.450 40 0 IEABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3CCc3ccccc3)cc2c1 ZINC000057643132 557256152 /nfs/dbraw/zinc/25/61/52/557256152.db2.gz MXZAMQAMECJIFV-UHFFFAOYSA-N 1 2 432.528 2.450 40 0 IEABLO Cc1cccc2cc(C[N@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12 ZINC000057643153 557256373 /nfs/dbraw/zinc/25/63/73/557256373.db2.gz IHZKCXOTCFLPDE-UHFFFAOYSA-N 1 2 436.491 2.395 40 0 IEABLO Cc1cccc2cc(C[N@@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12 ZINC000057643153 557256375 /nfs/dbraw/zinc/25/63/75/557256375.db2.gz IHZKCXOTCFLPDE-UHFFFAOYSA-N 1 2 436.491 2.395 40 0 IEABLO Cc1cc(C)cc(N(Cc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)S(C)(=O)=O)c1 ZINC000222386701 557337291 /nfs/dbraw/zinc/33/72/91/557337291.db2.gz DUOZVDAWYTWRDT-UHFFFAOYSA-N 1 2 445.585 2.332 40 0 IEABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 ZINC000222918716 557402618 /nfs/dbraw/zinc/40/26/18/557402618.db2.gz NTZADIDIODPDSE-IBGZPJMESA-N 1 2 427.520 2.234 40 0 IEABLO C[NH+]1CCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)CC1 ZINC000026113761 557440855 /nfs/dbraw/zinc/44/08/55/557440855.db2.gz NYRGFHXUIANEQX-LJQANCHMSA-N 1 2 435.933 2.070 40 0 IEABLO CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000223650168 557497116 /nfs/dbraw/zinc/49/71/16/557497116.db2.gz ZWPFEYFRUOWETC-UHFFFAOYSA-N 1 2 441.600 2.145 40 0 IEABLO Cc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)c1C ZINC000223952681 557533590 /nfs/dbraw/zinc/53/35/90/557533590.db2.gz ATCAPZFWUXUXLR-UHFFFAOYSA-N 1 2 445.585 2.357 40 0 IEABLO Cc1ccc(C)c(OCCNC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000224032150 557548111 /nfs/dbraw/zinc/54/81/11/557548111.db2.gz ZXCWYCKDNMTIET-UHFFFAOYSA-N 1 2 445.585 2.189 40 0 IEABLO Cc1ccc(C)c(OCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)c1 ZINC000224032713 557548382 /nfs/dbraw/zinc/54/83/82/557548382.db2.gz YGILXFCSIVOCFG-UHFFFAOYSA-N 1 2 445.585 2.357 40 0 IEABLO Cc1cc(C)cc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000224098294 557560465 /nfs/dbraw/zinc/56/04/65/557560465.db2.gz JKHIIBVMLRYUBL-UHFFFAOYSA-N 1 2 445.585 2.189 40 0 IEABLO COc1cc(NC(=S)NCC[NH+]2CCN(c3ncccn3)CC2)c(OC)cc1Cl ZINC000225218396 557701440 /nfs/dbraw/zinc/70/14/40/557701440.db2.gz DMTLPLCVFATOOP-UHFFFAOYSA-N 1 2 436.969 2.256 40 0 IEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)Cc1ccccc1F ZINC000225551184 557740819 /nfs/dbraw/zinc/74/08/19/557740819.db2.gz SFBMKMRBPBGQRD-JXMROGBWSA-N 1 2 445.560 2.445 40 0 IEABLO C[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225903463 557789598 /nfs/dbraw/zinc/78/95/98/557789598.db2.gz RWUJIXXTFDSFHL-GOSISDBHSA-N 1 2 447.653 2.464 40 0 IEABLO C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225903154 557789680 /nfs/dbraw/zinc/78/96/80/557789680.db2.gz LRISEJJDPGZQPW-KRWDZBQOSA-N 1 2 433.626 2.074 40 0 IEABLO FC(F)(F)c1cc(Sc2ncccn2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225905770 557790204 /nfs/dbraw/zinc/79/02/04/557790204.db2.gz UAGUKFYCXNANGQ-UHFFFAOYSA-N 1 2 445.496 2.055 40 0 IEABLO C[C@@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225905519 557790256 /nfs/dbraw/zinc/79/02/56/557790256.db2.gz KDFUQPDIKDIZCQ-CYBMUJFWSA-N 1 2 432.516 2.350 40 0 IEABLO C[C@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CC[N@@H+]1C1COC1 ZINC000098181629 557839701 /nfs/dbraw/zinc/83/97/01/557839701.db2.gz UXOMKAJIELSAKD-ZDUSSCGKSA-N 1 2 434.338 2.196 40 0 IEABLO C[C@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CC[N@H+]1C1COC1 ZINC000098181629 557839705 /nfs/dbraw/zinc/83/97/05/557839705.db2.gz UXOMKAJIELSAKD-ZDUSSCGKSA-N 1 2 434.338 2.196 40 0 IEABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1CC[C@@](C)(O)[C@H](n2cnc3c2ncnc3N)C1 ZINC000257241673 568684313 /nfs/dbraw/zinc/68/43/13/568684313.db2.gz HZAQVQJGIVJNEV-WZONZLPQSA-N 1 2 448.531 2.071 40 0 IEABLO CNc1nc([C@H]2CCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)nc2c1C[N@H+](C)CC2 ZINC000257247653 568687325 /nfs/dbraw/zinc/68/73/25/568687325.db2.gz IZYQOJVEBJXNHZ-KRWDZBQOSA-N 1 2 434.544 2.263 40 0 IEABLO CNc1nc([C@H]2CCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)nc2c1C[N@@H+](C)CC2 ZINC000257247653 568687327 /nfs/dbraw/zinc/68/73/27/568687327.db2.gz IZYQOJVEBJXNHZ-KRWDZBQOSA-N 1 2 434.544 2.263 40 0 IEABLO CC(C)c1[nH+]c2ccccc2n1CCCC(=O)N1C[C@@H](O)[C@H](n2cnc3c2ncnc3N)C1 ZINC000257273943 568699392 /nfs/dbraw/zinc/69/93/92/568699392.db2.gz NIWAWZHLKDWHOJ-QZTJIDSGSA-N 1 2 448.531 2.106 40 0 IEABLO Cc1n[nH]cc1C[N@@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257283101 568703642 /nfs/dbraw/zinc/70/36/42/568703642.db2.gz OWTLEINPDVCJDM-JOCHJYFZSA-N 1 2 448.951 2.270 40 0 IEABLO Cc1n[nH]cc1C[N@H+]1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257283101 568703646 /nfs/dbraw/zinc/70/36/46/568703646.db2.gz OWTLEINPDVCJDM-JOCHJYFZSA-N 1 2 448.951 2.270 40 0 IEABLO Cc1cc2[nH+]c(CCC(=O)N3CC[C@@](C)(O)[C@H](n4cnc5c4ncnc5N)C3)[nH]c2c(C)c1 ZINC000257292399 568707770 /nfs/dbraw/zinc/70/77/70/568707770.db2.gz QLHDKKHXWLFATJ-WAIKUNEKSA-N 1 2 448.531 2.059 40 0 IEABLO Cc1cccc2c(C)cc(=O)n(CC(=O)N3CCC[C@@H](CC(=O)NCCn4cc[nH+]c4)C3)c12 ZINC000257336529 568727103 /nfs/dbraw/zinc/72/71/03/568727103.db2.gz YOVXHRCQOQFSII-FQEVSTJZSA-N 1 2 449.555 2.260 40 0 IEABLO Cc1cc2[nH+]c(CCC(=O)N3C[C@@H](O)[C@H](n4ccc5c4nccc5C(N)=O)C3)[nH]c2c(C)c1 ZINC000257338733 568727996 /nfs/dbraw/zinc/72/79/96/568727996.db2.gz YYTKVFUMQMVXRY-RTBURBONSA-N 1 2 446.511 2.005 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@@H+](Cc3ccccc3F)C[C@H]2N1Cc1ccccn1 ZINC000306123092 568762590 /nfs/dbraw/zinc/76/25/90/568762590.db2.gz AEIBJVAPAXNISL-UXHICEINSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@H+](Cc3ccccc3F)C[C@H]2N1Cc1ccccn1 ZINC000306123092 568762592 /nfs/dbraw/zinc/76/25/92/568762592.db2.gz AEIBJVAPAXNISL-UXHICEINSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@@H+](Cc3ccccc3F)C[C@@H]2N1Cc1ccccn1 ZINC000306123091 568762595 /nfs/dbraw/zinc/76/25/95/568762595.db2.gz AEIBJVAPAXNISL-PMACEKPBSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@H+](Cc3ccccc3F)C[C@@H]2N1Cc1ccccn1 ZINC000306123091 568762597 /nfs/dbraw/zinc/76/25/97/568762597.db2.gz AEIBJVAPAXNISL-PMACEKPBSA-N 1 2 440.500 2.452 40 0 IEABLO Cc1nc(CN2CC[C@@]3(CN(C(=O)Cc4ccco4)C[C@H]3c3cn(C)c[nH+]3)C2=O)cs1 ZINC000306140255 568771528 /nfs/dbraw/zinc/77/15/28/568771528.db2.gz UOEMQGHEGMUYPU-AVRDEDQJSA-N 1 2 439.541 2.365 40 0 IEABLO Cn1cc(C[N@@H+]2CC[C@@]3(C2)CN(Cc2ccccn2)S(=O)(=O)c2ccccc2O3)cn1 ZINC000306141457 568772195 /nfs/dbraw/zinc/77/21/95/568772195.db2.gz VWUVLQMUQPIKEM-JOCHJYFZSA-N 1 2 439.541 2.043 40 0 IEABLO Cn1cc(C[N@H+]2CC[C@@]3(C2)CN(Cc2ccccn2)S(=O)(=O)c2ccccc2O3)cn1 ZINC000306141457 568772196 /nfs/dbraw/zinc/77/21/96/568772196.db2.gz VWUVLQMUQPIKEM-JOCHJYFZSA-N 1 2 439.541 2.043 40 0 IEABLO C[NH+](C)CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 ZINC000575421490 568863128 /nfs/dbraw/zinc/86/31/28/568863128.db2.gz ISUSUHASPGSHMI-IBGZPJMESA-N 1 2 428.620 2.474 40 0 IEABLO Cc1ncsc1C(=O)N1CC[C@H](c2ccnc3c(C[NH+]4CCOCC4)c(C)nn32)C1 ZINC000019707599 569234414 /nfs/dbraw/zinc/23/44/14/569234414.db2.gz BWVPHJDJACLPQM-INIZCTEOSA-N 1 2 426.546 2.265 40 0 IEABLO COCCNC(=O)C[N@@H+]1CC[C@@H](c2nc(C)c3c(n2)N(CC2CCCCC2)C(=O)CC3)C1 ZINC000019738847 569236181 /nfs/dbraw/zinc/23/61/81/569236181.db2.gz ZQTDMCVLEIWUAW-LJQANCHMSA-N 1 2 443.592 2.196 40 0 IEABLO COCCNC(=O)C[N@H+]1CC[C@@H](c2nc(C)c3c(n2)N(CC2CCCCC2)C(=O)CC3)C1 ZINC000019738847 569236182 /nfs/dbraw/zinc/23/61/82/569236182.db2.gz ZQTDMCVLEIWUAW-LJQANCHMSA-N 1 2 443.592 2.196 40 0 IEABLO CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000147115255 569255193 /nfs/dbraw/zinc/25/51/93/569255193.db2.gz QWVQSHFTJPGNED-IBGZPJMESA-N 1 2 444.605 2.291 40 0 IEABLO O=C(N[C@H]1Cc2ccc(S(=O)(=O)NCCNc3cccc[nH+]3)cc2C1)c1ccccc1 ZINC000019749625 569328389 /nfs/dbraw/zinc/32/83/89/569328389.db2.gz DXFDDRRTSHGFAH-FQEVSTJZSA-N 1 2 436.537 2.369 40 0 IEABLO CCOc1cc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)ccc1OC ZINC000012184650 520700805 /nfs/dbraw/zinc/70/08/05/520700805.db2.gz OOGPAKPOPFQHPJ-IYBDPMFKSA-N 1 2 428.533 2.349 40 0 IEABLO CCOc1cc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)ccc1OC ZINC000012184650 520700810 /nfs/dbraw/zinc/70/08/10/520700810.db2.gz OOGPAKPOPFQHPJ-IYBDPMFKSA-N 1 2 428.533 2.349 40 0 IEABLO COc1cc(C(=O)N2CC[NH+](C)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC ZINC000022253632 522082620 /nfs/dbraw/zinc/08/26/20/522082620.db2.gz PQPCCBFYHLTZAV-UHFFFAOYSA-N 1 2 447.557 2.058 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(F)cc1)[N@H+]1CCC[C@@H]21 ZINC000035895248 522266610 /nfs/dbraw/zinc/26/66/10/522266610.db2.gz RCOXOIANDIFCLC-HAGHYFMRSA-N 1 2 436.439 2.447 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(F)cc1)[N@@H+]1CCC[C@@H]21 ZINC000035895248 522266617 /nfs/dbraw/zinc/26/66/17/522266617.db2.gz RCOXOIANDIFCLC-HAGHYFMRSA-N 1 2 436.439 2.447 40 0 IEABLO COc1ccc(N([C@H](C)C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(C)(=O)=O)cc1 ZINC000020485446 524371040 /nfs/dbraw/zinc/37/10/40/524371040.db2.gz ZDWVCIOAGTVLCU-MRXNPFEDSA-N 1 2 428.514 2.352 40 0 IEABLO Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000408592846 555954327 /nfs/dbraw/zinc/95/43/27/555954327.db2.gz MCPSQFOWDRIGBE-OAQYLSRUSA-N 1 2 426.542 2.288 40 0 IEABLO Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCC[NH+]3CCOCC3)cc2)cc1 ZINC000408597936 555956247 /nfs/dbraw/zinc/95/62/47/555956247.db2.gz WTAJUPKBRPVVRI-UHFFFAOYSA-N 1 2 431.558 2.177 40 0 IEABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC[NH+]3CCOCC3)ccc2C)c(C)c1 ZINC000408623071 555991967 /nfs/dbraw/zinc/99/19/67/555991967.db2.gz CQIDNZBGFQYUEW-UHFFFAOYSA-N 1 2 431.558 2.475 40 0 IEABLO O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000408624276 555993559 /nfs/dbraw/zinc/99/35/59/555993559.db2.gz SAYWKGGYOKOIRG-UHFFFAOYSA-N 1 2 430.505 2.420 40 0 IEABLO COc1cc([C@@](O)(CC[NH+]2CCOCC2)c2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000031623918 556524784 /nfs/dbraw/zinc/52/47/84/556524784.db2.gz XWBSCGPJAQTQQO-HSZRJFAPSA-N 1 2 431.485 2.399 40 0 IEABLO O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000016479125 556611173 /nfs/dbraw/zinc/61/11/73/556611173.db2.gz QGUHPABLELDFHC-UHFFFAOYSA-N 1 2 426.542 2.323 40 0 IEABLO CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCCn2cc[nH+]c2)cc1Cl ZINC000016678165 556622885 /nfs/dbraw/zinc/62/28/85/556622885.db2.gz DXJFEBKKGKPZCT-UHFFFAOYSA-N 1 2 428.942 2.152 40 0 IEABLO Cn1c2nnc(C[NH+]3CCC(C(=O)Nc4ccccc4O)CC3)n2c2ccccc2c1=O ZINC000016930327 556649306 /nfs/dbraw/zinc/64/93/06/556649306.db2.gz JVMJGGHMCDWZAF-UHFFFAOYSA-N 1 2 432.484 2.138 40 0 IEABLO CS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)Oc2ccc(Cl)cc21 ZINC000044932703 556682213 /nfs/dbraw/zinc/68/22/13/556682213.db2.gz HNRPKXDKWNIBTH-LJQANCHMSA-N 1 2 446.916 2.369 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nnc(-c4ccccc4)s3)c2)CC1 ZINC000018702526 556690520 /nfs/dbraw/zinc/69/05/20/556690520.db2.gz FJVKQSGVUGYJCN-UHFFFAOYSA-N 1 2 443.554 2.394 40 0 IEABLO COc1cc(-c2cnc(NCC[NH+]3CCOCC3)nc2-c2cccs2)nc(OC)n1 ZINC000019550387 556795348 /nfs/dbraw/zinc/79/53/48/556795348.db2.gz XENWLBMVVGDMQB-UHFFFAOYSA-N 1 2 428.518 2.423 40 0 IEABLO CC[C@H](c1nnnn1CCOC)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000004847491 556823711 /nfs/dbraw/zinc/82/37/11/556823711.db2.gz JGRQFFNFCMDQCU-HXUWFJFHSA-N 1 2 428.537 2.114 40 0 IEABLO CC[C@H](c1nnnn1CCOC)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000004847491 556823713 /nfs/dbraw/zinc/82/37/13/556823713.db2.gz JGRQFFNFCMDQCU-HXUWFJFHSA-N 1 2 428.537 2.114 40 0 IEABLO C[NH+]1CCN(c2nccc(CN3CCC[C@@H]3c3nc(Cc4ccc(F)cc4)n[nH]3)n2)CC1 ZINC000019590153 556824891 /nfs/dbraw/zinc/82/48/91/556824891.db2.gz KGMHPGICAKYTDJ-HXUWFJFHSA-N 1 2 436.539 2.414 40 0 IEABLO C[NH+]1CCN(c2nccc(CN3CCC[C@@H]3c3nnc(Cc4ccc(F)cc4)[nH]3)n2)CC1 ZINC000019590153 556824896 /nfs/dbraw/zinc/82/48/96/556824896.db2.gz KGMHPGICAKYTDJ-HXUWFJFHSA-N 1 2 436.539 2.414 40 0 IEABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCCC1)OCO3 ZINC000006446655 556833499 /nfs/dbraw/zinc/83/34/99/556833499.db2.gz RVJZIWZTCLCUNX-NRFANRHFSA-N 1 2 430.468 2.477 40 0 IEABLO COc1ccc2c(C[N@@H+]3CCc4nc(N)c(C(=O)N5CCOCC5)cc4C3)cn(C)c2c1 ZINC000019701133 556861188 /nfs/dbraw/zinc/86/11/88/556861188.db2.gz IWGNVSOUDZVUTM-UHFFFAOYSA-N 1 2 435.528 2.195 40 0 IEABLO COc1ccc2c(C[N@H+]3CCc4nc(N)c(C(=O)N5CCOCC5)cc4C3)cn(C)c2c1 ZINC000019701133 556861192 /nfs/dbraw/zinc/86/11/92/556861192.db2.gz IWGNVSOUDZVUTM-UHFFFAOYSA-N 1 2 435.528 2.195 40 0 IEABLO C[N@@H+]1CCN(C(=O)c2ccc(C3CCN(S(C)(=O)=O)CC3)nc2)[C@H](c2ccccc2)C1 ZINC000019708127 556868052 /nfs/dbraw/zinc/86/80/52/556868052.db2.gz YZWFOYJIYZFAAA-QFIPXVFZSA-N 1 2 442.585 2.350 40 0 IEABLO C[N@H+]1CCN(C(=O)c2ccc(C3CCN(S(C)(=O)=O)CC3)nc2)[C@H](c2ccccc2)C1 ZINC000019708127 556868055 /nfs/dbraw/zinc/86/80/55/556868055.db2.gz YZWFOYJIYZFAAA-QFIPXVFZSA-N 1 2 442.585 2.350 40 0 IEABLO Cc1cc(C)n(C)c(=O)c1C(=O)N1CCCC[C@H]1c1nc2c(c(N(C)C)n1)C[N@H+](C)CC2 ZINC000019710280 556872256 /nfs/dbraw/zinc/87/22/56/556872256.db2.gz CZPXICUZQKCYRS-IBGZPJMESA-N 1 2 438.576 2.213 40 0 IEABLO Cc1cc(C)n(C)c(=O)c1C(=O)N1CCCC[C@H]1c1nc2c(c(N(C)C)n1)C[N@@H+](C)CC2 ZINC000019710280 556872259 /nfs/dbraw/zinc/87/22/59/556872259.db2.gz CZPXICUZQKCYRS-IBGZPJMESA-N 1 2 438.576 2.213 40 0 IEABLO COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nc3c(c(N(C)C)n2)C[N@H+](C)CC3)cc1 ZINC000019710435 556873187 /nfs/dbraw/zinc/87/31/87/556873187.db2.gz JGDIDNLJRFKYDW-HXUWFJFHSA-N 1 2 445.589 2.455 40 0 IEABLO COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nc3c(c(N(C)C)n2)C[N@@H+](C)CC3)cc1 ZINC000019710435 556873190 /nfs/dbraw/zinc/87/31/90/556873190.db2.gz JGDIDNLJRFKYDW-HXUWFJFHSA-N 1 2 445.589 2.455 40 0 IEABLO CN(C(=O)Cn1cccc(C(=O)N[C@H](c2[nH+]ccn2C)C2CC2)c1=O)C1CCCCC1 ZINC000019750041 556894143 /nfs/dbraw/zinc/89/41/43/556894143.db2.gz MUYGXLGHJVKMAH-FQEVSTJZSA-N 1 2 425.533 2.254 40 0 IEABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 ZINC000019759714 556903449 /nfs/dbraw/zinc/90/34/49/556903449.db2.gz RJTPMLHSLYGSEJ-QHCPKHFHSA-N 1 2 435.528 2.323 40 0 IEABLO Cc1nn(C)cc1C[N@H+]1CCO[C@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 ZINC000019759714 556903451 /nfs/dbraw/zinc/90/34/51/556903451.db2.gz RJTPMLHSLYGSEJ-QHCPKHFHSA-N 1 2 435.528 2.323 40 0 IEABLO Cc1ncc(C(=O)N2CCOCC2)c([C@H]2CCC[N@@H+]2CC(=O)Nc2ccc(F)cc2)n1 ZINC000019766722 556911844 /nfs/dbraw/zinc/91/18/44/556911844.db2.gz RXDYAINVOIZQRN-LJQANCHMSA-N 1 2 427.480 2.172 40 0 IEABLO Cc1ncc(C(=O)N2CCOCC2)c([C@H]2CCC[N@H+]2CC(=O)Nc2ccc(F)cc2)n1 ZINC000019766722 556911845 /nfs/dbraw/zinc/91/18/45/556911845.db2.gz RXDYAINVOIZQRN-LJQANCHMSA-N 1 2 427.480 2.172 40 0 IEABLO Nc1nc(N2CCCC2)[nH+]c2c1[C@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000019819987 556923466 /nfs/dbraw/zinc/92/34/66/556923466.db2.gz FCOVMBREIDYUEF-GFCCVEGCSA-N 1 2 431.294 2.486 40 0 IEABLO Cc1ccn(C[C@H](C)C(=O)N2CCC(c3ccc(C(=O)N4CC[NH+](C)CC4)cn3)CC2)n1 ZINC000072374405 556947996 /nfs/dbraw/zinc/94/79/96/556947996.db2.gz XBKPMCZHYLIJHE-SFHVURJKSA-N 1 2 438.576 2.016 40 0 IEABLO Cc1cnc(CNC(=O)[C@@H]2C[N@H+](Cc3nc(C(F)(F)F)c[nH]3)CC23CCOCC3)nc1 ZINC000585101827 557035122 /nfs/dbraw/zinc/03/51/22/557035122.db2.gz DNDWZSIYMGWUKY-AWEZNQCLSA-N 1 2 438.454 2.072 40 0 IEABLO Cc1cnc(CNC(=O)[C@@H]2C[N@@H+](Cc3nc(C(F)(F)F)c[nH]3)CC23CCOCC3)nc1 ZINC000585101827 557035123 /nfs/dbraw/zinc/03/51/23/557035123.db2.gz DNDWZSIYMGWUKY-AWEZNQCLSA-N 1 2 438.454 2.072 40 0 IEABLO CN(C)C(=O)C[N@@H+]1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(Cc3ccccc3)[C@H]2CC1 ZINC000096145867 557175671 /nfs/dbraw/zinc/17/56/71/557175671.db2.gz UOKRIOIVBGMKRA-PMACEKPBSA-N 1 2 443.569 2.191 40 0 IEABLO CN(C)C(=O)C[N@H+]1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(Cc3ccccc3)[C@H]2CC1 ZINC000096145867 557175673 /nfs/dbraw/zinc/17/56/73/557175673.db2.gz UOKRIOIVBGMKRA-PMACEKPBSA-N 1 2 443.569 2.191 40 0 IEABLO CCC(CC)C(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000096251503 557188967 /nfs/dbraw/zinc/18/89/67/557188967.db2.gz STVJASFHRRXCSR-RDPSFJRHSA-N 1 2 428.577 2.422 40 0 IEABLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccccc1C[NH2+]CC2=O)NCc1ccncc1 ZINC000100034898 557210261 /nfs/dbraw/zinc/21/02/61/557210261.db2.gz WVEJQWRCMFGJRD-ZGRFBGTDSA-N 1 2 434.540 2.291 40 0 IEABLO CC(C)C(=O)N1C[C@@H]2COCCN2C2(C[NH+](Cc3ccc(OC(F)(F)F)cc3)C2)C1 ZINC000604381161 557236157 /nfs/dbraw/zinc/23/61/57/557236157.db2.gz DSJMQILHRHSFEN-QGZVFWFLSA-N 1 2 427.467 2.339 40 0 biogenic,in-vitro IEABLO CCCC(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCOCC2)CC4)C1 ZINC000100233605 557250462 /nfs/dbraw/zinc/25/04/62/557250462.db2.gz OHZLPRUHBSUSON-INIZCTEOSA-N 1 2 427.549 2.478 40 0 IEABLO CCCC(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCOCC2)CC4)C1 ZINC000100233605 557250466 /nfs/dbraw/zinc/25/04/66/557250466.db2.gz OHZLPRUHBSUSON-INIZCTEOSA-N 1 2 427.549 2.478 40 0 IEABLO CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)c(OC)c(OC)c1)[NH+]1CCC(C(N)=O)CC1 ZINC000013504176 557339258 /nfs/dbraw/zinc/33/92/58/557339258.db2.gz PLPQMKQLPIWOOS-GOSISDBHSA-N 1 2 446.552 2.131 40 0 IEABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 ZINC000026100356 557437834 /nfs/dbraw/zinc/43/78/34/557437834.db2.gz WIWBTWYZTLFWAQ-FQEVSTJZSA-N 1 2 444.601 2.024 40 0 IEABLO COc1ccc(CN(C(C)=O)[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000223261470 557452380 /nfs/dbraw/zinc/45/23/80/557452380.db2.gz VDMIUGJRZOPRLV-DEOSSOPVSA-N 1 2 439.556 2.103 40 0 IEABLO CC(C)[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019445993 557499298 /nfs/dbraw/zinc/49/92/98/557499298.db2.gz KHBNDWXWXJUTOK-RXVVDRJESA-N 1 2 428.537 2.096 40 0 IEABLO COc1ccc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1N1C(=O)CCC1=O ZINC000223836741 557518831 /nfs/dbraw/zinc/51/88/31/557518831.db2.gz AMBKSLUMHGKQCE-UHFFFAOYSA-N 1 2 440.481 2.013 40 0 IEABLO COC(=O)c1cc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)ccc1Cl ZINC000223862771 557522029 /nfs/dbraw/zinc/52/20/29/557522029.db2.gz VKRUVAIYLNCKNA-UHFFFAOYSA-N 1 2 438.933 2.437 40 0 IEABLO Cc1cccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1C ZINC000223952145 557533581 /nfs/dbraw/zinc/53/35/81/557533581.db2.gz ATGRYTCRWNMYRH-UHFFFAOYSA-N 1 2 431.558 2.048 40 0 IEABLO COc1ccccc1[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C ZINC000224003333 557542376 /nfs/dbraw/zinc/54/23/76/557542376.db2.gz AEOAAFJJAZWECK-KRWDZBQOSA-N 1 2 431.558 2.431 40 0 IEABLO COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000224354994 557597196 /nfs/dbraw/zinc/59/71/96/557597196.db2.gz VRUQMVABQOOXEQ-MRXNPFEDSA-N 1 2 447.557 2.131 40 0 IEABLO COc1ccc(OC)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000224355051 557597263 /nfs/dbraw/zinc/59/72/63/557597263.db2.gz VRUQMVABQOOXEQ-INIZCTEOSA-N 1 2 447.557 2.131 40 0 IEABLO CC1CCN(c2cc(N3CCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000225903406 557789533 /nfs/dbraw/zinc/78/95/33/557789533.db2.gz SEPZDEFGIUGACD-UHFFFAOYSA-N 1 2 447.653 2.322 40 0 IEABLO C[C@@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225903138 557789616 /nfs/dbraw/zinc/78/96/16/557789616.db2.gz LRISEJJDPGZQPW-QGZVFWFLSA-N 1 2 433.626 2.074 40 0 IEABLO COc1ccc(OC)c([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c1 ZINC000095232861 557836932 /nfs/dbraw/zinc/83/69/32/557836932.db2.gz JRZNPKKCBNAVPD-OAQYLSRUSA-N 1 2 436.516 2.025 40 0 IEABLO O=C(C[C@]1(COc2ccc(F)cc2)C[N@H+](Cc2ccc(O)cc2)CCO1)N1CCOCC1 ZINC000585272930 568617942 /nfs/dbraw/zinc/61/79/42/568617942.db2.gz KVRLGQJIBAVDDL-XMMPIXPASA-N 1 2 444.503 2.430 40 0 IEABLO O=C(C[C@]1(COc2ccc(F)cc2)C[N@@H+](Cc2ccc(O)cc2)CCO1)N1CCOCC1 ZINC000585272930 568617945 /nfs/dbraw/zinc/61/79/45/568617945.db2.gz KVRLGQJIBAVDDL-XMMPIXPASA-N 1 2 444.503 2.430 40 0 IEABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@H]2CCCO2)N1CC[NH+]1CCOCC1 ZINC000260924282 568629929 /nfs/dbraw/zinc/62/99/29/568629929.db2.gz TXGIRZJFADEZMU-QIJUGHKUSA-N 1 2 441.601 2.367 40 0 IEABLO O=C(C[C@H]1CN(C(=O)Cn2cc[nH+]c2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCOCC1 ZINC000257209949 568669608 /nfs/dbraw/zinc/66/96/08/568669608.db2.gz BSNFYTFYCCHEIC-PXNSSMCTSA-N 1 2 446.935 2.082 40 0 IEABLO CNc1nc([C@H]2CCN(C(=O)c3cccc(CN4CCCC4=O)c3)C2)nc2c1C[N@H+](C)CC2 ZINC000257281533 568702744 /nfs/dbraw/zinc/70/27/44/568702744.db2.gz OPQUPJZWCKYUOT-IBGZPJMESA-N 1 2 448.571 2.258 40 0 IEABLO CNc1nc([C@H]2CCN(C(=O)c3cccc(CN4CCCC4=O)c3)C2)nc2c1C[N@@H+](C)CC2 ZINC000257281533 568702748 /nfs/dbraw/zinc/70/27/48/568702748.db2.gz OPQUPJZWCKYUOT-IBGZPJMESA-N 1 2 448.571 2.258 40 0 IEABLO Cc1[nH]c2ccc(CCC(=O)N(C)[C@H]3CCC[C@H](n4cnc5c4ncnc5N)[C@H]3O)cc2[nH+]1 ZINC000257299927 568711197 /nfs/dbraw/zinc/71/11/97/568711197.db2.gz RSEUZXNLUDADIL-WFXMLNOXSA-N 1 2 448.531 2.139 40 0 IEABLO Cc1[nH]c2cc(CCC(=O)N(C)[C@H]3CCC[C@H](n4cnc5c4ncnc5N)[C@H]3O)ccc2[nH+]1 ZINC000257299927 568711198 /nfs/dbraw/zinc/71/11/98/568711198.db2.gz RSEUZXNLUDADIL-WFXMLNOXSA-N 1 2 448.531 2.139 40 0 IEABLO CN(C(=O)Cn1cc[nH+]c1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O ZINC000257306393 568714164 /nfs/dbraw/zinc/71/41/64/568714164.db2.gz SUDMIESDFWTAFU-MRQKEVAZSA-N 1 2 427.545 2.339 40 0 IEABLO COc1ccc(F)cc1S(=O)(=O)N1CC[C@H](c2ncncc2-c2cc[nH+]c(N)c2)C1 ZINC000257319916 568720035 /nfs/dbraw/zinc/72/00/35/568720035.db2.gz VUOZLKDCBRUOSI-AWEZNQCLSA-N 1 2 429.477 2.447 40 0 IEABLO Cc1nc(N)cc([C@@]2(C)CCCN(C(=O)c3cccc(OCC[NH+]4CCOCC4)c3)C2)n1 ZINC000257331053 568724862 /nfs/dbraw/zinc/72/48/62/568724862.db2.gz XREUSOIQARUMCL-DEOSSOPVSA-N 1 2 439.560 2.272 40 0 IEABLO CC(C)c1[nH+]c2ccccc2n1CC(=O)N1CC[C@H](n2cnc3c2ncnc3N)[C@@](C)(O)C1 ZINC000257338005 568727834 /nfs/dbraw/zinc/72/78/34/568727834.db2.gz YVKFUXCMBCSYSG-SBUREZEXSA-N 1 2 448.531 2.106 40 0 IEABLO Cc1[nH+]c2cc(C)c(C)cc2n1CC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1 ZINC000257340886 568728981 /nfs/dbraw/zinc/72/89/81/568728981.db2.gz ZHXUPKRZDDZRPV-DHIUTWEWSA-N 1 2 445.523 2.460 40 0 IEABLO CC(C)n1c[nH+]c([C@@H]2CN(C(=O)c3ccn(C)n3)C[C@@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306124963 568763566 /nfs/dbraw/zinc/76/35/66/568763566.db2.gz CDKVPTNXXUZBPW-CYFREDJKSA-N 1 2 447.543 2.251 40 0 IEABLO COCC(=O)N1C[C@@H](c2cn(C(C)C)c[nH+]2)[C@]2(CCN(Cc3csc(C)n3)C2=O)C1 ZINC000306129313 568765698 /nfs/dbraw/zinc/76/56/98/568765698.db2.gz IALMERZZOMSVRM-UWJYYQICSA-N 1 2 431.562 2.220 40 0 IEABLO CC(C)n1c[nH+]c([C@@H]2CN(C(=O)c3ccn(C)n3)C[C@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306129360 568765702 /nfs/dbraw/zinc/76/57/02/568765702.db2.gz IBHADMZXZRCPNH-YADARESESA-N 1 2 447.543 2.251 40 0 IEABLO Cc1nc(CN2CC[C@@]3(CN(C(=O)c4ccncc4)C[C@@H]3c3cn(C)c[nH+]3)C2=O)cs1 ZINC000306131650 568766849 /nfs/dbraw/zinc/76/68/49/568766849.db2.gz KLBRGZNEXJVJRS-GCJKJVERSA-N 1 2 436.541 2.239 40 0 IEABLO Cc1[nH+]c2c(n1CC1CC1)CN(Cc1ccccn1)CC21CCN(S(C)(=O)=O)CC1 ZINC000306132027 568766940 /nfs/dbraw/zinc/76/69/40/568766940.db2.gz KVWPIRIFOOQRGI-UHFFFAOYSA-N 1 2 429.590 2.306 40 0 IEABLO CCCS(=O)(=O)N1C[C@H](c2cn(C(C)C)c[nH+]2)[C@@]2(CCN(Cc3ccncc3)C2=O)C1 ZINC000306134328 568768436 /nfs/dbraw/zinc/76/84/36/568768436.db2.gz NJGXLSXJKULORJ-DENIHFKCSA-N 1 2 445.589 2.417 40 0 IEABLO Cc1cccc(C[N@@H+]2C[C@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccn4)[C@@H]3C2)n1 ZINC000306136381 568769370 /nfs/dbraw/zinc/76/93/70/568769370.db2.gz PSADTBGMCQALML-WOJBJXKFSA-N 1 2 437.525 2.016 40 0 IEABLO Cc1cccc(C[N@H+]2C[C@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccn4)[C@@H]3C2)n1 ZINC000306136381 568769372 /nfs/dbraw/zinc/76/93/72/568769372.db2.gz PSADTBGMCQALML-WOJBJXKFSA-N 1 2 437.525 2.016 40 0 IEABLO CCOc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000012184591 569224945 /nfs/dbraw/zinc/22/49/45/569224945.db2.gz RUVMMODAMCRBRI-HOTGVXAUSA-N 1 2 428.533 2.349 40 0 IEABLO CCOc1ccc(C[N@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000012184591 569224946 /nfs/dbraw/zinc/22/49/46/569224946.db2.gz RUVMMODAMCRBRI-HOTGVXAUSA-N 1 2 428.533 2.349 40 0 IEABLO CC(=O)N1C[C@@H]([NH2+][C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C(c2ccc(Oc3ccccc3)cc2)=N1 ZINC000008781413 569290684 /nfs/dbraw/zinc/29/06/84/569290684.db2.gz XFTRHCIMFJAQGE-NHCUHLMSSA-N 1 2 433.468 2.422 40 0 IEABLO CC(=O)N1C[C@@H]([NH2+][C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C(c2ccc(Oc3ccccc3)cc2)=N1 ZINC000008781413 569290685 /nfs/dbraw/zinc/29/06/85/569290685.db2.gz XFTRHCIMFJAQGE-NHCUHLMSSA-N 1 2 433.468 2.422 40 0 IEABLO Cc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(C[N@@H+](C)Cc3ccccc3)nn2)cc1 ZINC000005399411 291337112 /nfs/dbraw/zinc/33/71/12/291337112.db2.gz HPIKLMOODOUFTP-CJRSTVEYSA-N 1 2 447.539 2.356 40 0 biogenic,in-vitro IEABLO Cc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(C[N@H+](C)Cc3ccccc3)nn2)cc1 ZINC000005399411 291337117 /nfs/dbraw/zinc/33/71/17/291337117.db2.gz HPIKLMOODOUFTP-CJRSTVEYSA-N 1 2 447.539 2.356 40 0 biogenic,in-vitro IEABLO CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(c3cc(Br)ccc3NC1=O)[N@H+]1CCC[C@@H]21 ZINC000035374996 520562261 /nfs/dbraw/zinc/56/22/61/520562261.db2.gz BXVDQRDBKKLZOL-ZKNHNOBHSA-N 1 2 432.318 2.476 40 0 IEABLO CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(c3cc(Br)ccc3NC1=O)[N@@H+]1CCC[C@@H]21 ZINC000035374996 520562266 /nfs/dbraw/zinc/56/22/66/520562266.db2.gz BXVDQRDBKKLZOL-ZKNHNOBHSA-N 1 2 432.318 2.476 40 0 IEABLO CC[C@H]1CN(C(=O)Nc2cccc(OC)c2)CC[C@H]1CC(=O)NCC[NH+]1CCOCC1 ZINC000020503972 523241939 /nfs/dbraw/zinc/24/19/39/523241939.db2.gz POCDJWKMFUQGKY-OALUTQOASA-N 1 2 432.565 2.414 40 0 biogenic,in-vitro IEABLO COc1ccc(CNC(=O)c2cnc(C)nc2[C@H]2CCCC[N@@H+]2CC(=O)N2CCC2)cc1 ZINC000072345666 524067672 /nfs/dbraw/zinc/06/76/72/524067672.db2.gz AZELPFYGJVHREC-OAQYLSRUSA-N 1 2 437.544 2.483 40 0 IEABLO COc1ccc(CNC(=O)c2cnc(C)nc2[C@H]2CCCC[N@H+]2CC(=O)N2CCC2)cc1 ZINC000072345666 524067674 /nfs/dbraw/zinc/06/76/74/524067674.db2.gz AZELPFYGJVHREC-OAQYLSRUSA-N 1 2 437.544 2.483 40 0 IEABLO O=C(OCC[NH+]1CCN(C2=CC(=O)N(c3ccc(F)cc3)C2=O)CC1)c1cccs1 ZINC000020479797 526419794 /nfs/dbraw/zinc/41/97/94/526419794.db2.gz LCEDTFJWSQKGPH-UHFFFAOYSA-N 1 2 429.473 2.119 40 0 IEABLO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3cc[nH+]c3)CC2)cc1Cl ZINC000408595577 555961898 /nfs/dbraw/zinc/96/18/98/555961898.db2.gz SHGWOJBYFFUHBX-UHFFFAOYSA-N 1 2 440.953 2.152 40 0 IEABLO O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)NCCCn1cc[nH+]c1 ZINC000408596086 555962609 /nfs/dbraw/zinc/96/26/09/555962609.db2.gz SVENQLYJWDWYRX-UHFFFAOYSA-N 1 2 440.953 2.296 40 0 IEABLO COc1ccc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 ZINC000408616245 555987333 /nfs/dbraw/zinc/98/73/33/555987333.db2.gz FIVVHUONCXFBBY-RMKNXTFCSA-N 1 2 443.569 2.319 40 0 IEABLO CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3Cc2ccc(Br)cc2)n(C)c1=O ZINC000010329044 556331889 /nfs/dbraw/zinc/33/18/89/556331889.db2.gz NGXCQDCXVWXZAS-UHFFFAOYSA-N 1 2 431.294 2.075 40 0 IEABLO CN1[C@@H]2CC[N@H+](Cc3cccs3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCc2ccccc21 ZINC000022922714 556341460 /nfs/dbraw/zinc/34/14/60/556341460.db2.gz IXDUJADCVQNKGA-ZEYPLWLESA-N 1 2 438.597 2.491 40 0 biogenic,in-vitro IEABLO CN1[C@@H]2CC[N@@H+](Cc3cccs3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCc2ccccc21 ZINC000022922714 556341463 /nfs/dbraw/zinc/34/14/63/556341463.db2.gz IXDUJADCVQNKGA-ZEYPLWLESA-N 1 2 438.597 2.491 40 0 biogenic,in-vitro IEABLO CC(=O)N1CCC[C@@](C[C@H]2CC(c3cccc(F)c3)=NO2)(C(=O)NCc2[nH+]ccn2C)C1 ZINC000012087521 556400589 /nfs/dbraw/zinc/40/05/89/556400589.db2.gz QUFGGVQJMNQDIC-XXBNENTESA-N 1 2 441.507 2.387 40 0 IEABLO COc1ccc(S(=O)(=O)NCc2ccccc2-n2cc[nH+]c2)cc1N1CCCC1=O ZINC000030847819 556507830 /nfs/dbraw/zinc/50/78/30/556507830.db2.gz KTVPVPVNSWOSNW-UHFFFAOYSA-N 1 2 426.498 2.486 40 0 IEABLO O=C1C[C@H](c2cccs2)Cc2c1cnc1nc(NCC[NH+]3CCOCC3)[nH]c(=O)c12 ZINC000038829497 556620708 /nfs/dbraw/zinc/62/07/08/556620708.db2.gz DTLZMUFQDVHYEQ-CYBMUJFWSA-N 1 2 425.514 2.036 40 0 IEABLO O=C(c1cccnc1)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(C(F)(F)F)cc3)C2)C1 ZINC000514289452 556623545 /nfs/dbraw/zinc/62/35/45/556623545.db2.gz LHKIBNMQXQZPLY-VQTJNVASSA-N 1 2 446.473 2.246 40 0 biogenic,in-vitro IEABLO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccccc1F ZINC000039964047 556631016 /nfs/dbraw/zinc/63/10/16/556631016.db2.gz FUEDFIVRNHUBGL-FQEVSTJZSA-N 1 2 437.475 2.424 40 0 IEABLO COc1ccc(S(=O)(=O)NCc2ccccc2-n2cc[nH+]c2)cc1C(=O)NC(C)C ZINC000044884107 556675036 /nfs/dbraw/zinc/67/50/36/556675036.db2.gz NFWJWPIRRYHQTQ-UHFFFAOYSA-N 1 2 428.514 2.498 40 0 IEABLO Cn1cc(C[N@@H+]2CCC[C@H]2c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccc(F)cc2)CC3)cn1 ZINC000019290697 556730831 /nfs/dbraw/zinc/73/08/31/556730831.db2.gz PPURMAWCBIPHPS-FQEVSTJZSA-N 1 2 436.491 2.178 40 0 IEABLO Cn1cc(C[N@H+]2CCC[C@H]2c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccc(F)cc2)CC3)cn1 ZINC000019290697 556730833 /nfs/dbraw/zinc/73/08/33/556730833.db2.gz PPURMAWCBIPHPS-FQEVSTJZSA-N 1 2 436.491 2.178 40 0 IEABLO Cn1cc(C[N@@H+]2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccc(F)cc2)CC3)cn1 ZINC000019290695 556730921 /nfs/dbraw/zinc/73/09/21/556730921.db2.gz PPURMAWCBIPHPS-HXUWFJFHSA-N 1 2 436.491 2.178 40 0 IEABLO Cn1cc(C[N@H+]2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccc(F)cc2)CC3)cn1 ZINC000019290695 556730922 /nfs/dbraw/zinc/73/09/22/556730922.db2.gz PPURMAWCBIPHPS-HXUWFJFHSA-N 1 2 436.491 2.178 40 0 IEABLO CCS(=O)(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCCC2)CC4)C1 ZINC000019520308 556776276 /nfs/dbraw/zinc/77/62/76/556776276.db2.gz XJHKWSHYHBWELE-HNNXBMFYSA-N 1 2 433.578 2.265 40 0 IEABLO CCS(=O)(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCCC2)CC4)C1 ZINC000019520308 556776278 /nfs/dbraw/zinc/77/62/78/556776278.db2.gz XJHKWSHYHBWELE-HNNXBMFYSA-N 1 2 433.578 2.265 40 0 IEABLO COc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)cc1OC ZINC000001347650 556780220 /nfs/dbraw/zinc/78/02/20/556780220.db2.gz SUMUAGTWTMYYHZ-NRFANRHFSA-N 1 2 436.516 2.025 40 0 IEABLO CC[NH+]1CCN(C(=O)c2cc(C3CCN(C(=O)Cc4ccc(OC)cc4)CC3)no2)CC1 ZINC000019527883 556787818 /nfs/dbraw/zinc/78/78/18/556787818.db2.gz JJPKVABACVXWAG-UHFFFAOYSA-N 1 2 440.544 2.410 40 0 IEABLO CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)C[N@H+](Cc2c(C)nn(C)c2OC)CCO1 ZINC000019577963 556815500 /nfs/dbraw/zinc/81/55/00/556815500.db2.gz XSKPHZJXOJTYIT-RUZDIDTESA-N 1 2 449.555 2.359 40 0 IEABLO CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)C[N@@H+](Cc2c(C)nn(C)c2OC)CCO1 ZINC000019577963 556815503 /nfs/dbraw/zinc/81/55/03/556815503.db2.gz XSKPHZJXOJTYIT-RUZDIDTESA-N 1 2 449.555 2.359 40 0 IEABLO CC(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCC[N@H+](CC(=O)Nc3ccccc3F)C2)n1 ZINC000019709569 556870956 /nfs/dbraw/zinc/87/09/56/556870956.db2.gz FPCKNMAUPGCTBC-QGZVFWFLSA-N 1 2 442.539 2.478 40 0 IEABLO CC(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccccc3F)C2)n1 ZINC000019709569 556870958 /nfs/dbraw/zinc/87/09/58/556870958.db2.gz FPCKNMAUPGCTBC-QGZVFWFLSA-N 1 2 442.539 2.478 40 0 IEABLO CNc1nc([C@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)nc2c1C[N@H+](C)CC2 ZINC000019710434 556873204 /nfs/dbraw/zinc/87/32/04/556873204.db2.gz MWIKZRVSPKGRCY-LJQANCHMSA-N 1 2 431.562 2.431 40 0 IEABLO CNc1nc([C@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)nc2c1C[N@@H+](C)CC2 ZINC000019710434 556873206 /nfs/dbraw/zinc/87/32/06/556873206.db2.gz MWIKZRVSPKGRCY-LJQANCHMSA-N 1 2 431.562 2.431 40 0 IEABLO CNc1nc([C@H]2CCCN2S(=O)(=O)c2cc(F)ccc2OC)nc2c1C[N@H+](C)CC2 ZINC000019710877 556874580 /nfs/dbraw/zinc/87/45/80/556874580.db2.gz JQJWVIBTHPCACU-MRXNPFEDSA-N 1 2 435.525 2.180 40 0 IEABLO CNc1nc([C@H]2CCCN2S(=O)(=O)c2cc(F)ccc2OC)nc2c1C[N@@H+](C)CC2 ZINC000019710877 556874582 /nfs/dbraw/zinc/87/45/82/556874582.db2.gz JQJWVIBTHPCACU-MRXNPFEDSA-N 1 2 435.525 2.180 40 0 IEABLO CNc1nc([C@@H]2CCCN2S(=O)(=O)c2cc(F)ccc2OC)nc2c1C[N@H+](C)CC2 ZINC000019710876 556874670 /nfs/dbraw/zinc/87/46/70/556874670.db2.gz JQJWVIBTHPCACU-INIZCTEOSA-N 1 2 435.525 2.180 40 0 IEABLO CNc1nc([C@@H]2CCCN2S(=O)(=O)c2cc(F)ccc2OC)nc2c1C[N@@H+](C)CC2 ZINC000019710876 556874674 /nfs/dbraw/zinc/87/46/74/556874674.db2.gz JQJWVIBTHPCACU-INIZCTEOSA-N 1 2 435.525 2.180 40 0 IEABLO C[C@@H](C[NH+]1CCOCC1)C(=O)N1CCC(c2cc(C(F)(F)F)c3c(N)[nH]nc3n2)CC1 ZINC000019745093 556891648 /nfs/dbraw/zinc/89/16/48/556891648.db2.gz GNORTELEMCHWNH-LBPRGKRZSA-N 1 2 440.470 2.233 40 0 IEABLO COc1ccc(CNC(=O)c2cnc(C)nc2[C@H]2CCCC[N@@H+]2CC(=O)N(C)C)cc1 ZINC000019766910 556912276 /nfs/dbraw/zinc/91/22/76/556912276.db2.gz LWTJEAADQMUJDA-HXUWFJFHSA-N 1 2 425.533 2.339 40 0 IEABLO COc1ccc(CNC(=O)c2cnc(C)nc2[C@H]2CCCC[N@H+]2CC(=O)N(C)C)cc1 ZINC000019766910 556912281 /nfs/dbraw/zinc/91/22/81/556912281.db2.gz LWTJEAADQMUJDA-HXUWFJFHSA-N 1 2 425.533 2.339 40 0 IEABLO COc1ccc(-c2[nH]c3ncccc3c2C[NH+]2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000072343210 556915068 /nfs/dbraw/zinc/91/50/68/556915068.db2.gz CZGHOQAOBGFXRA-UHFFFAOYSA-N 1 2 429.546 2.163 40 0 IEABLO Cc1ccc(C(=O)NCCC[NH+]2CCN(C)CC2)cc1NS(=O)(=O)c1ccccc1 ZINC000022934883 557052159 /nfs/dbraw/zinc/05/21/59/557052159.db2.gz DWEXGMSKGDBMGF-UHFFFAOYSA-N 1 2 430.574 2.163 40 0 IEABLO COc1ccc(N([C@H](C)C(=O)NCc2ccccc2-n2cc[nH+]c2)S(C)(=O)=O)cc1 ZINC000216357750 557144112 /nfs/dbraw/zinc/14/41/12/557144112.db2.gz QTPNMOYBUGKBQR-MRXNPFEDSA-N 1 2 428.514 2.352 40 0 IEABLO CC(C)CS(=O)(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000096251451 557188675 /nfs/dbraw/zinc/18/86/75/557188675.db2.gz WKHQVBLXFGRZOF-KNQAVFIVSA-N 1 2 434.606 2.112 40 0 IEABLO O=C(NC1CCCC1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000096251499 557188908 /nfs/dbraw/zinc/18/89/08/557188908.db2.gz PEUAQDZCVPFNOC-CYFREDJKSA-N 1 2 441.576 2.111 40 0 IEABLO COc1cccc(N2C(=O)C[C@H]([NH+]3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)c1 ZINC000096299805 557194640 /nfs/dbraw/zinc/19/46/40/557194640.db2.gz MMTKGAALSFWMMD-FQEVSTJZSA-N 1 2 425.460 2.361 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@@H]2C1=O ZINC000098085956 557202014 /nfs/dbraw/zinc/20/20/14/557202014.db2.gz RCOXOIANDIFCLC-WCIQWLHISA-N 1 2 436.439 2.447 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@@H]2C1=O ZINC000098085956 557202017 /nfs/dbraw/zinc/20/20/17/557202017.db2.gz RCOXOIANDIFCLC-WCIQWLHISA-N 1 2 436.439 2.447 40 0 IEABLO COc1ccc(OC)c([C@@H](c2nnnn2C2CCCCC2)[NH+]2CCC(C(N)=O)CC2)c1 ZINC000057669537 557256683 /nfs/dbraw/zinc/25/66/83/557256683.db2.gz SDKTYSRTVFUKAC-FQEVSTJZSA-N 1 2 428.537 2.482 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)c2cncc(Br)c2OCc2ccccc2)CC1 ZINC000072210914 557341114 /nfs/dbraw/zinc/34/11/14/557341114.db2.gz PXEMIVPVTYIHFB-UHFFFAOYSA-N 1 2 426.336 2.359 40 0 IEABLO CC(C)Oc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000113958271 557381610 /nfs/dbraw/zinc/38/16/10/557381610.db2.gz BAGOSZZOXVHYRZ-UHFFFAOYSA-N 1 2 431.558 2.340 40 0 IEABLO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1CC[NH+]1CCOCC1 ZINC000223134696 557437172 /nfs/dbraw/zinc/43/71/72/557437172.db2.gz TXGIRZJFADEZMU-BWAGFHJFSA-N 1 2 441.601 2.367 40 0 IEABLO COCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000019823451 557507908 /nfs/dbraw/zinc/50/79/08/557507908.db2.gz HGOUOOVXUGTMBN-UHFFFAOYSA-N 1 2 446.617 2.190 40 0 IEABLO CCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000019824857 557508506 /nfs/dbraw/zinc/50/85/06/557508506.db2.gz ZTUJIHCGTWQHKQ-UHFFFAOYSA-N 1 2 432.590 2.346 40 0 IEABLO COCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000019824304 557508535 /nfs/dbraw/zinc/50/85/35/557508535.db2.gz BQTVPBQTASEGQA-UHFFFAOYSA-N 1 2 446.617 2.190 40 0 IEABLO CCCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000225553875 557741456 /nfs/dbraw/zinc/74/14/56/557741456.db2.gz IIIGZPPSSLUJGM-UHFFFAOYSA-N 1 2 441.604 2.229 40 0 IEABLO C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000225808685 557779605 /nfs/dbraw/zinc/77/96/05/557779605.db2.gz DPGMJFZUCPQMCJ-MRXNPFEDSA-N 1 2 428.514 2.352 40 0 IEABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000095202029 557836888 /nfs/dbraw/zinc/83/68/88/557836888.db2.gz JDYAUOCAFGPZME-CTNGQTDRSA-N 1 2 440.548 2.338 40 0 IEABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000095202029 557836890 /nfs/dbraw/zinc/83/68/90/557836890.db2.gz JDYAUOCAFGPZME-CTNGQTDRSA-N 1 2 440.548 2.338 40 0 IEABLO CN([C@H](C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1)S(C)(=O)=O ZINC000260767886 557854203 /nfs/dbraw/zinc/85/42/03/557854203.db2.gz PVACKLPVFUEBMN-FQTAANOTSA-N 1 2 427.570 2.477 40 0 IEABLO COc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccnc(NS(C)(=O)=O)c3)no2)cc1 ZINC000035425552 560080706 /nfs/dbraw/zinc/08/07/06/560080706.db2.gz LUOOXRLZSVJIAH-KRWDZBQOSA-N 1 2 429.502 2.849 40 0 biogenic,in-vitro IEABLO COc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccnc(NS(C)(=O)=O)c3)no2)cc1 ZINC000035425552 560080708 /nfs/dbraw/zinc/08/07/08/560080708.db2.gz LUOOXRLZSVJIAH-KRWDZBQOSA-N 1 2 429.502 2.849 40 0 biogenic,in-vitro IEABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1CC[NH+]1CCOCC1 ZINC000260924283 568630069 /nfs/dbraw/zinc/63/00/69/568630069.db2.gz TXGIRZJFADEZMU-STZQEDGTSA-N 1 2 441.601 2.367 40 0 IEABLO C[N@@H+]1C2CC3(C)C1CCCC3N(C(=O)CN1CCCCS1(=O)=O)C2Cc1ccccc1 ZINC000257219537 568674014 /nfs/dbraw/zinc/67/40/14/568674014.db2.gz DHDDSEBIRJKUDL-WGNYYXNJSA-N 1 2 445.629 2.497 40 0 IEABLO C[N@H+]1C2CC3(C)C1CCCC3N(C(=O)CN1CCCCS1(=O)=O)C2Cc1ccccc1 ZINC000257219537 568674015 /nfs/dbraw/zinc/67/40/15/568674015.db2.gz DHDDSEBIRJKUDL-WGNYYXNJSA-N 1 2 445.629 2.497 40 0 IEABLO Cc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc4[nH]c(C(F)(F)F)nc4c3)C2)nc[nH+]1 ZINC000257237167 568682542 /nfs/dbraw/zinc/68/25/42/568682542.db2.gz HFKGRCXABBUVPB-LJQANCHMSA-N 1 2 434.422 2.441 40 0 IEABLO CNc1nc([C@@H]2CCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)nc2c1C[N@H+](C)CC2 ZINC000257247654 568687266 /nfs/dbraw/zinc/68/72/66/568687266.db2.gz IZYQOJVEBJXNHZ-QGZVFWFLSA-N 1 2 434.544 2.263 40 0 IEABLO CNc1nc([C@@H]2CCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)nc2c1C[N@@H+](C)CC2 ZINC000257247654 568687269 /nfs/dbraw/zinc/68/72/69/568687269.db2.gz IZYQOJVEBJXNHZ-QGZVFWFLSA-N 1 2 434.544 2.263 40 0 IEABLO CCOc1ccc(C[N@@H+]2CCc3c(nc([C@@H]4CCN(C(C)=O)C4)nc3NC)C2)cc1CO ZINC000257248086 568687454 /nfs/dbraw/zinc/68/74/54/568687454.db2.gz JCARJMSVVSECQE-GOSISDBHSA-N 1 2 439.560 2.303 40 0 IEABLO CCOc1ccc(C[N@H+]2CCc3c(nc([C@@H]4CCN(C(C)=O)C4)nc3NC)C2)cc1CO ZINC000257248086 568687456 /nfs/dbraw/zinc/68/74/56/568687456.db2.gz JCARJMSVVSECQE-GOSISDBHSA-N 1 2 439.560 2.303 40 0 IEABLO CCOc1ccc(C[N@@H+]2CCc3c(nc([C@H]4CCN(C(C)=O)C4)nc3NC)C2)cc1CO ZINC000257248087 568687561 /nfs/dbraw/zinc/68/75/61/568687561.db2.gz JCARJMSVVSECQE-SFHVURJKSA-N 1 2 439.560 2.303 40 0 IEABLO CCOc1ccc(C[N@H+]2CCc3c(nc([C@H]4CCN(C(C)=O)C4)nc3NC)C2)cc1CO ZINC000257248087 568687563 /nfs/dbraw/zinc/68/75/63/568687563.db2.gz JCARJMSVVSECQE-SFHVURJKSA-N 1 2 439.560 2.303 40 0 IEABLO CN(C[C@]1(O)CCN(c2cccc3nccn32)C1)C(=O)c1cccc(Cn2cc[nH+]c2)c1 ZINC000257250268 568688801 /nfs/dbraw/zinc/68/88/01/568688801.db2.gz JLVCEVQXHVLVTA-XMMPIXPASA-N 1 2 430.512 2.293 40 0 IEABLO CC(C)c1[nH+]c2ccccc2n1CC(=O)N[C@H]1CCC[C@H](n2cnc3c2ncnc3N)[C@H]1O ZINC000257285581 568704787 /nfs/dbraw/zinc/70/47/87/568704787.db2.gz PHWCIEBCXFYAPV-KNBMTAEXSA-N 1 2 448.531 2.153 40 0 IEABLO C[NH+]1CCN(C(=O)C[C@H]2CN(C(=O)c3ccn[nH]3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1 ZINC000257287696 568705587 /nfs/dbraw/zinc/70/55/87/568705587.db2.gz PRCYSFVXWJTRKI-JXFKEZNVSA-N 1 2 445.951 2.137 40 0 IEABLO CN(C)c1cncc([C@H]2CCCN2C(=O)c2ccccc2OCC[NH+]2CCOCC2)n1 ZINC000257301459 568711881 /nfs/dbraw/zinc/71/18/81/568711881.db2.gz RYNHCEGOUPXSAA-HXUWFJFHSA-N 1 2 425.533 2.231 40 0 IEABLO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@@H]3CN(S(=O)(=O)N4CCCC4)CCO3)c2)n1 ZINC000257341876 568729446 /nfs/dbraw/zinc/72/94/46/568729446.db2.gz ZMHDCBNMLQIPRS-IBGZPJMESA-N 1 2 432.550 2.254 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@@H+](Cc3ccc(F)cc3)C[C@H]2N1Cc1ccccn1 ZINC000306123579 568762733 /nfs/dbraw/zinc/76/27/33/568762733.db2.gz AQRWHWFOWGMHBA-WOJBJXKFSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@H+](Cc3ccc(F)cc3)C[C@H]2N1Cc1ccccn1 ZINC000306123579 568762734 /nfs/dbraw/zinc/76/27/34/568762734.db2.gz AQRWHWFOWGMHBA-WOJBJXKFSA-N 1 2 440.500 2.452 40 0 IEABLO COCC(=O)N1C[C@@H](c2cn(C(C)C)c[nH+]2)[C@@]2(CCN(Cc3csc(C)n3)C2=O)C1 ZINC000306129311 568765660 /nfs/dbraw/zinc/76/56/60/568765660.db2.gz IALMERZZOMSVRM-LAUBAEHRSA-N 1 2 431.562 2.220 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@@H+](Cc3ccsc3)C[C@H]2N1Cc1ccccn1 ZINC000306130738 568766518 /nfs/dbraw/zinc/76/65/18/568766518.db2.gz JOHGAYLQFUWRTM-MSOLQXFVSA-N 1 2 428.539 2.374 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@H+](Cc3ccsc3)C[C@H]2N1Cc1ccccn1 ZINC000306130738 568766520 /nfs/dbraw/zinc/76/65/20/568766520.db2.gz JOHGAYLQFUWRTM-MSOLQXFVSA-N 1 2 428.539 2.374 40 0 IEABLO Cn1cc(C[N@@H+]2CCN(CC3CC3)[C@@H](c3cn4c(cccc4N4CCOCC4)n3)C2)cn1 ZINC000306133146 568767763 /nfs/dbraw/zinc/76/77/63/568767763.db2.gz MDGQHEQVYBSRJO-JOCHJYFZSA-N 1 2 435.576 2.173 40 0 IEABLO Cn1cc(C[N@H+]2CCN(CC3CC3)[C@@H](c3cn4c(cccc4N4CCOCC4)n3)C2)cn1 ZINC000306133146 568767764 /nfs/dbraw/zinc/76/77/64/568767764.db2.gz MDGQHEQVYBSRJO-JOCHJYFZSA-N 1 2 435.576 2.173 40 0 IEABLO Cn1cc(CN2CC[N@H+](CC3CC3)[C@@H](c3cn4c(cccc4N4CCOCC4)n3)C2)cn1 ZINC000306133146 568767765 /nfs/dbraw/zinc/76/77/65/568767765.db2.gz MDGQHEQVYBSRJO-JOCHJYFZSA-N 1 2 435.576 2.173 40 0 IEABLO Cn1cc(CN2CC[N@@H+](CC3CC3)[C@@H](c3cn4c(cccc4N4CCOCC4)n3)C2)cn1 ZINC000306133146 568767766 /nfs/dbraw/zinc/76/77/66/568767766.db2.gz MDGQHEQVYBSRJO-JOCHJYFZSA-N 1 2 435.576 2.173 40 0 IEABLO C[C@@H](CO)Nc1nc(Nc2ccc(I)cc2F)cc(C2CC2)[nH+]1 ZINC000329041255 568810174 /nfs/dbraw/zinc/81/01/74/568810174.db2.gz SHHBPMYAYPBBAW-VIFPVBQESA-N 1 2 428.249 2.478 40 0 IEABLO COc1cccc(CC(=O)N2CC[C@H](c3ccnc4c(C[NH+]5CCOCC5)c(C)nn43)C2)c1 ZINC000019707610 569234440 /nfs/dbraw/zinc/23/44/40/569234440.db2.gz GEOHTBLMFYNJCO-FQEVSTJZSA-N 1 2 449.555 2.437 40 0 IEABLO O=C(Nc1nnc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)s1)c1ccccc1 ZINC000223322997 193966707 /nfs/dbraw/zinc/96/67/07/193966707.db2.gz AQINIWDBFGNJHP-UHFFFAOYSA-N 1 2 440.510 2.455 40 0 IEABLO COc1ccc(Cn2nnnc2C[NH+]2CCC(NC(=O)c3cccc(OC)c3)CC2)cc1 ZINC000012644738 524266082 /nfs/dbraw/zinc/26/60/82/524266082.db2.gz FYRDEBLBOYNPOJ-UHFFFAOYSA-N 1 2 436.516 2.133 40 0 IEABLO COc1ccc(N([C@@H](C)C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(C)(=O)=O)cc1 ZINC000020485443 524369851 /nfs/dbraw/zinc/36/98/51/524369851.db2.gz ZDWVCIOAGTVLCU-INIZCTEOSA-N 1 2 428.514 2.352 40 0 IEABLO C[C@@H]1Cc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 ZINC000020449766 525519864 /nfs/dbraw/zinc/51/98/64/525519864.db2.gz BFPGMVKDBLSHDS-MRXNPFEDSA-N 1 2 447.532 2.028 40 0 IEABLO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1-n1cc[nH+]c1 ZINC000020483919 525547647 /nfs/dbraw/zinc/54/76/47/525547647.db2.gz ZFJWUHGRBLCSOP-UHFFFAOYSA-N 1 2 440.525 2.132 40 0 IEABLO Cc1nn(Cc2ccc(C(=O)N[C@@H](C)C[NH+]3CCOCC3)o2)c(C)c1Br ZINC000022469316 526288142 /nfs/dbraw/zinc/28/81/42/526288142.db2.gz NKLSSTZOBZLYDU-LBPRGKRZSA-N 1 2 425.327 2.354 40 0 IEABLO O=C(NCCCn1cc[nH+]c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000022247127 526288591 /nfs/dbraw/zinc/28/85/91/526288591.db2.gz CVKGULNUXUQUSS-HXUWFJFHSA-N 1 2 430.505 2.118 40 0 IEABLO CCOc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)c1ccccc1 ZINC000408586714 555939548 /nfs/dbraw/zinc/93/95/48/555939548.db2.gz AZOBADPFQUUEAY-UHFFFAOYSA-N 1 2 447.557 2.338 40 0 IEABLO CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)ccc21 ZINC000015334890 556521838 /nfs/dbraw/zinc/52/18/38/556521838.db2.gz DTMPKVWJJLPQCF-UHFFFAOYSA-N 1 2 443.569 2.296 40 0 IEABLO Cc1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000044841399 556668544 /nfs/dbraw/zinc/66/85/44/556668544.db2.gz CAHFZMSUVKVBDK-UHFFFAOYSA-N 1 2 440.525 2.132 40 0 IEABLO CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)CCCn2cc[nH+]c2)CC1 ZINC000257205517 556701567 /nfs/dbraw/zinc/70/15/67/556701567.db2.gz AZLQBZQKVRSVQD-CQOQZXRMSA-N 1 2 426.561 2.499 40 0 IEABLO Cc1cc(-c2cnn(CCNC(=O)C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)c2-c2ccc(C)nc2)on1 ZINC000019214989 556711580 /nfs/dbraw/zinc/71/15/80/556711580.db2.gz PWPJESFCQPWAJN-HDICACEKSA-N 1 2 438.532 2.442 40 0 IEABLO Cc1cc(-c2cnn(CCNC(=O)C[N@H+]3C[C@@H](C)O[C@@H](C)C3)c2-c2ccc(C)nc2)on1 ZINC000019214989 556711581 /nfs/dbraw/zinc/71/15/81/556711581.db2.gz PWPJESFCQPWAJN-HDICACEKSA-N 1 2 438.532 2.442 40 0 IEABLO Cc1cc(-c2cnn(CCNC(=O)C[NH+]3C[C@H](C)O[C@@H](C)C3)c2-c2ccc(C)nc2)on1 ZINC000019214991 556711642 /nfs/dbraw/zinc/71/16/42/556711642.db2.gz PWPJESFCQPWAJN-ROUUACIJSA-N 1 2 438.532 2.442 40 0 IEABLO C[C@H]1C[NH+](CC(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)C[C@H](C)O1 ZINC000019497457 556770078 /nfs/dbraw/zinc/77/00/78/556770078.db2.gz PZTACEVPWWFBQB-HOTGVXAUSA-N 1 2 426.546 2.294 40 0 IEABLO COc1ccc(Cn2nnnc2[C@@H](c2ccc(OC)cc2)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000001348728 556780269 /nfs/dbraw/zinc/78/02/69/556780269.db2.gz AYPCVWGFQBQJAV-OAQYLSRUSA-N 1 2 436.516 2.025 40 0 IEABLO COc1ccc(C[N@@H+]2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)cc1 ZINC000019555296 556798269 /nfs/dbraw/zinc/79/82/69/556798269.db2.gz DQHAZIOBLFCQCZ-LJQANCHMSA-N 1 2 432.546 2.236 40 0 IEABLO COc1ccc(C[N@H+]2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)cc1 ZINC000019555296 556798272 /nfs/dbraw/zinc/79/82/72/556798272.db2.gz DQHAZIOBLFCQCZ-LJQANCHMSA-N 1 2 432.546 2.236 40 0 IEABLO CN(c1nc(N2CCCC2)[nH+]c2c1CN(Cc1ccccc1)CC2)[C@@H]1CCS(=O)(=O)C1 ZINC000019586745 556823054 /nfs/dbraw/zinc/82/30/54/556823054.db2.gz KAOOTDKIUKRUNT-LJQANCHMSA-N 1 2 441.601 2.258 40 0 IEABLO COc1ncc(-c2nc(NCC[NH+]3CCOCC3)ncc2-c2ccsc2)c(OC)n1 ZINC000019594870 556830343 /nfs/dbraw/zinc/83/03/43/556830343.db2.gz OYZKXFMHJWJVPD-UHFFFAOYSA-N 1 2 428.518 2.423 40 0 IEABLO C[NH+]1CCN(C(=O)c2ccc([C@H]3CCCN3C(=O)c3ccc4nsnc4c3)nc2)CC1 ZINC000019708236 556868666 /nfs/dbraw/zinc/86/86/66/556868666.db2.gz WJWFAQSCBDYJMP-HXUWFJFHSA-N 1 2 436.541 2.451 40 0 IEABLO CNc1nc(C2CCN(S(=O)(=O)c3ccccc3OC)CC2)nc2c1C[N@H+](C)CC2 ZINC000019711399 556875855 /nfs/dbraw/zinc/87/58/55/556875855.db2.gz JXZNMQHSHPTLHO-UHFFFAOYSA-N 1 2 431.562 2.083 40 0 IEABLO CNc1nc(C2CCN(S(=O)(=O)c3ccccc3OC)CC2)nc2c1C[N@@H+](C)CC2 ZINC000019711399 556875859 /nfs/dbraw/zinc/87/58/59/556875859.db2.gz JXZNMQHSHPTLHO-UHFFFAOYSA-N 1 2 431.562 2.083 40 0 IEABLO COc1ccc(CNC(=O)c2cnc(C)nc2[C@@H]2CCCC[N@@H+]2CC(=O)N(C)C)cc1 ZINC000019766908 556912115 /nfs/dbraw/zinc/91/21/15/556912115.db2.gz LWTJEAADQMUJDA-FQEVSTJZSA-N 1 2 425.533 2.339 40 0 IEABLO COc1ccc(CNC(=O)c2cnc(C)nc2[C@@H]2CCCC[N@H+]2CC(=O)N(C)C)cc1 ZINC000019766908 556912118 /nfs/dbraw/zinc/91/21/18/556912118.db2.gz LWTJEAADQMUJDA-FQEVSTJZSA-N 1 2 425.533 2.339 40 0 IEABLO Nc1nc(N2CCCC2)[nH+]c2c1[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000019819989 556923430 /nfs/dbraw/zinc/92/34/30/556923430.db2.gz FCOVMBREIDYUEF-LBPRGKRZSA-N 1 2 431.294 2.486 40 0 IEABLO Cc1cc(C(=O)NCCCN2CC[NH+](C)CC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000022933332 557051131 /nfs/dbraw/zinc/05/11/31/557051131.db2.gz MBYYVSQZKMEAIG-UHFFFAOYSA-N 1 2 430.574 2.163 40 0 IEABLO Cc1cc(C(=O)NCCC[NH+]2CCN(C)CC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000022933332 557051137 /nfs/dbraw/zinc/05/11/37/557051137.db2.gz MBYYVSQZKMEAIG-UHFFFAOYSA-N 1 2 430.574 2.163 40 0 IEABLO COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000023148597 557068611 /nfs/dbraw/zinc/06/86/11/557068611.db2.gz PMRCXHSQGVAWKV-UHFFFAOYSA-N 1 2 438.933 2.437 40 0 IEABLO COC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](C/C=C\c4ccccc4)CC3)C2=O)cc1 ZINC000100279145 557111865 /nfs/dbraw/zinc/11/18/65/557111865.db2.gz BWFKSXOESQXZOQ-HUPBUCHYSA-N 1 2 433.508 2.436 40 0 IEABLO C[C@H](O)Cn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096306387 557195855 /nfs/dbraw/zinc/19/58/55/557195855.db2.gz LAUPAKPCWDGLQD-SFHVURJKSA-N 1 2 447.539 2.017 40 0 IEABLO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)N4CCCCC4)CC3)C2=O)cc1 ZINC000100176619 557245976 /nfs/dbraw/zinc/24/59/76/557245976.db2.gz AKBZNUZONBETCG-FQEVSTJZSA-N 1 2 441.528 2.220 40 0 IEABLO CCOC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000026783661 557248817 /nfs/dbraw/zinc/24/88/17/557248817.db2.gz FDPMXYVRCAGQLU-UHFFFAOYSA-N 1 2 431.514 2.052 40 0 IEABLO Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(O)CC3)cc2c1 ZINC000057589445 557249821 /nfs/dbraw/zinc/24/98/21/557249821.db2.gz KPCKDYHXOQBFOJ-QFIPXVFZSA-N 1 2 430.512 2.417 40 0 IEABLO Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(O)CC3)c(=O)[nH]c12 ZINC000057589692 557250234 /nfs/dbraw/zinc/25/02/34/557250234.db2.gz UXUNVTYVAMIUMY-QFIPXVFZSA-N 1 2 430.512 2.417 40 0 IEABLO O=C(C1CCC1)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCOCC2)CC4)C1 ZINC000100233647 557250586 /nfs/dbraw/zinc/25/05/86/557250586.db2.gz PYZVGHFQLBMLNN-KRWDZBQOSA-N 1 2 439.560 2.478 40 0 IEABLO O=C(C1CCC1)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCOCC2)CC4)C1 ZINC000100233647 557250589 /nfs/dbraw/zinc/25/05/89/557250589.db2.gz PYZVGHFQLBMLNN-KRWDZBQOSA-N 1 2 439.560 2.478 40 0 IEABLO COc1ccc(Cn2nnnc2C[N@H+](CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000057642676 557255980 /nfs/dbraw/zinc/25/59/80/557255980.db2.gz CNPBEEKWPXVHCN-UHFFFAOYSA-N 1 2 448.527 2.265 40 0 IEABLO COc1ccc(Cn2nnnc2C[N@@H+](CCCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000057642676 557255985 /nfs/dbraw/zinc/25/59/85/557255985.db2.gz CNPBEEKWPXVHCN-UHFFFAOYSA-N 1 2 448.527 2.265 40 0 IEABLO COc1ccc(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1C ZINC000222835757 557391940 /nfs/dbraw/zinc/39/19/40/557391940.db2.gz IEOUYOZVNQCEDQ-UHFFFAOYSA-N 1 2 431.558 2.429 40 0 IEABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 ZINC000222918781 557402576 /nfs/dbraw/zinc/40/25/76/557402576.db2.gz NTZADIDIODPDSE-LJQANCHMSA-N 1 2 427.520 2.234 40 0 IEABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 ZINC000222930769 557404541 /nfs/dbraw/zinc/40/45/41/557404541.db2.gz DYFQAHFIBNIWNX-LJQANCHMSA-N 1 2 443.519 2.070 40 0 IEABLO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1CC[NH+]1CCOCC1 ZINC000223134576 557436916 /nfs/dbraw/zinc/43/69/16/557436916.db2.gz TXGIRZJFADEZMU-VLCRHTCISA-N 1 2 441.601 2.367 40 0 IEABLO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 ZINC000026099852 557437365 /nfs/dbraw/zinc/43/73/65/557437365.db2.gz CWEZUANGZRPGML-FQEVSTJZSA-N 1 2 444.601 2.024 40 0 IEABLO CC(C)[C@H](c1nnnn1C[C@@H]1CCCO1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019445991 557499391 /nfs/dbraw/zinc/49/93/91/557499391.db2.gz KHBNDWXWXJUTOK-GHTZIAJQSA-N 1 2 428.537 2.096 40 0 IEABLO CCn1c2ccc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)cc2sc1=O ZINC000225698909 557766270 /nfs/dbraw/zinc/76/62/70/557766270.db2.gz XNIJUCILFWYKEX-UHFFFAOYSA-N 1 2 447.582 2.394 40 0 IEABLO CNc1nc([C@@H]2CCN(S(=O)(=O)c3cc(C)ccc3OC)C2)nc2c1C[N@H+](C)CC2 ZINC000257310195 568715748 /nfs/dbraw/zinc/71/57/48/568715748.db2.gz UEBZIFJLUXDRBR-OAHLLOKOSA-N 1 2 431.562 2.001 40 0 IEABLO CNc1nc([C@@H]2CCN(S(=O)(=O)c3cc(C)ccc3OC)C2)nc2c1C[N@@H+](C)CC2 ZINC000257310195 568715750 /nfs/dbraw/zinc/71/57/50/568715750.db2.gz UEBZIFJLUXDRBR-OAHLLOKOSA-N 1 2 431.562 2.001 40 0 IEABLO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@H]3CN(C(=O)c4ccc(=O)n(C)c4)CCO3)c2)n1 ZINC000257332824 568725493 /nfs/dbraw/zinc/72/54/93/568725493.db2.gz XYUYFLSIZVUZLG-HXUWFJFHSA-N 1 2 434.500 2.453 40 0 IEABLO Cc1cccc2c(C)cc(=O)n(CC(=O)N3CCC[C@H](CC(=O)NCCn4cc[nH+]c4)C3)c12 ZINC000257336530 568727221 /nfs/dbraw/zinc/72/72/21/568727221.db2.gz YOVXHRCQOQFSII-HXUWFJFHSA-N 1 2 449.555 2.260 40 0 IEABLO Cc1ncsc1C[N@@H+]1C[C@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)[C@H]2C1 ZINC000306127457 568764722 /nfs/dbraw/zinc/76/47/22/568764722.db2.gz FZAVKKYGAIBWBO-DLBZAZTESA-N 1 2 443.554 2.078 40 0 IEABLO Cc1ncsc1C[N@H+]1C[C@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)[C@H]2C1 ZINC000306127457 568764723 /nfs/dbraw/zinc/76/47/23/568764723.db2.gz FZAVKKYGAIBWBO-DLBZAZTESA-N 1 2 443.554 2.078 40 0 IEABLO CC(C)n1c[nH+]c([C@H]2CN(C(=O)c3ccn(C)n3)C[C@@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306129358 568765734 /nfs/dbraw/zinc/76/57/34/568765734.db2.gz IBHADMZXZRCPNH-DVECYGJZSA-N 1 2 447.543 2.251 40 0 IEABLO Cn1cc(C[N@@H+]2CCN(CC3CC3)[C@H](c3cn4c(cccc4N4CCOCC4)n3)C2)cn1 ZINC000306133147 568767769 /nfs/dbraw/zinc/76/77/69/568767769.db2.gz MDGQHEQVYBSRJO-QFIPXVFZSA-N 1 2 435.576 2.173 40 0 IEABLO Cn1cc(C[N@H+]2CCN(CC3CC3)[C@H](c3cn4c(cccc4N4CCOCC4)n3)C2)cn1 ZINC000306133147 568767770 /nfs/dbraw/zinc/76/77/70/568767770.db2.gz MDGQHEQVYBSRJO-QFIPXVFZSA-N 1 2 435.576 2.173 40 0 IEABLO Cn1cc(CN2CC[N@H+](CC3CC3)[C@H](c3cn4c(cccc4N4CCOCC4)n3)C2)cn1 ZINC000306133147 568767771 /nfs/dbraw/zinc/76/77/71/568767771.db2.gz MDGQHEQVYBSRJO-QFIPXVFZSA-N 1 2 435.576 2.173 40 0 IEABLO Cn1cc(CN2CC[N@@H+](CC3CC3)[C@H](c3cn4c(cccc4N4CCOCC4)n3)C2)cn1 ZINC000306133147 568767772 /nfs/dbraw/zinc/76/77/72/568767772.db2.gz MDGQHEQVYBSRJO-QFIPXVFZSA-N 1 2 435.576 2.173 40 0 IEABLO CCCS(=O)(=O)N1C[C@H](c2cn(C(C)C)c[nH+]2)[C@]2(CCN(Cc3ccncc3)C2=O)C1 ZINC000306134329 568768514 /nfs/dbraw/zinc/76/85/14/568768514.db2.gz NJGXLSXJKULORJ-KNQAVFIVSA-N 1 2 445.589 2.417 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@@H+](Cc3cccc(F)c3)C[C@H]2N1Cc1ccccn1 ZINC000306136983 568769676 /nfs/dbraw/zinc/76/96/76/568769676.db2.gz QIESOWZWNGKKMD-WOJBJXKFSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@H+](Cc3cccc(F)c3)C[C@H]2N1Cc1ccccn1 ZINC000306136983 568769677 /nfs/dbraw/zinc/76/96/77/568769677.db2.gz QIESOWZWNGKKMD-WOJBJXKFSA-N 1 2 440.500 2.452 40 0 IEABLO CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)cc1 ZINC000020674005 521510646 /nfs/dbraw/zinc/51/06/46/521510646.db2.gz NIMWLTGJKRXGMT-HNNXBMFYSA-N 1 2 438.488 2.290 40 0 IEABLO CN(C)S(=O)(=O)N1CCN(c2ncc(-c3[nH]cc[nH+]3)c(-c3ccc(Cl)cc3)n2)CC1 ZINC000012143412 521964781 /nfs/dbraw/zinc/96/47/81/521964781.db2.gz XKCRSAUCHGDQEI-UHFFFAOYSA-N 1 2 447.952 2.116 40 0 IEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1C(=O)COc1ccccc1 ZINC000012530284 523807006 /nfs/dbraw/zinc/80/70/06/523807006.db2.gz FTFJBLCRMSBJHG-NRFANRHFSA-N 1 2 435.480 2.445 40 0 biogenic,in-vitro IEABLO C[N@@H+]1C[C@@H](NS(=O)(=O)Cc2ccccc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000020464436 524012313 /nfs/dbraw/zinc/01/23/13/524012313.db2.gz FDTAEFYYDXEAFY-IRXDYDNUSA-N 1 2 442.497 2.330 40 0 biogenic,in-vitro IEABLO C[N@H+]1C[C@@H](NS(=O)(=O)Cc2ccccc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000020464436 524012315 /nfs/dbraw/zinc/01/23/15/524012315.db2.gz FDTAEFYYDXEAFY-IRXDYDNUSA-N 1 2 442.497 2.330 40 0 biogenic,in-vitro IEABLO O=C(O[C@@H]1C2CCN(CC2)[C@@H]1C[NH+]1CCOCC1)[C@@](O)(c1ccccc1)C1CCCC1 ZINC000022588461 526434053 /nfs/dbraw/zinc/43/40/53/526434053.db2.gz HUNNPEGZZSIPJQ-VDKIKQQVSA-N 1 2 428.573 2.403 40 0 IEABLO CC1(C)[C@H]2C[C@@H]1C(COC[C@H](O)C[NH+]1CCN(S(=O)(=O)c3ccccc3)CC1)=CC2 ZINC000034876835 555535670 /nfs/dbraw/zinc/53/56/70/555535670.db2.gz VXYHEQRLQJPEOZ-KCZVDYSFSA-N 1 2 434.602 2.363 40 0 IEABLO O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCCCn1cc[nH+]c1 ZINC000408591636 555952165 /nfs/dbraw/zinc/95/21/65/555952165.db2.gz JUBKKVGXLSLKDM-UHFFFAOYSA-N 1 2 440.525 2.220 40 0 IEABLO Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000408592845 555954348 /nfs/dbraw/zinc/95/43/48/555954348.db2.gz MCPSQFOWDRIGBE-NRFANRHFSA-N 1 2 426.542 2.288 40 0 IEABLO C[C@H](Oc1ccc(S(=O)(=O)NCCCn2cc[nH+]c2)cc1)C(=O)NC1CCCCC1 ZINC000408604297 555974657 /nfs/dbraw/zinc/97/46/57/555974657.db2.gz LWGDJIFIQMAPKC-KRWDZBQOSA-N 1 2 434.562 2.468 40 0 IEABLO CS(=O)(=O)N1C[C@@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)Oc2ccccc21 ZINC000030944723 556516913 /nfs/dbraw/zinc/51/69/13/556516913.db2.gz FAPOWMQSRJMUAF-FNNXTJRKSA-N 1 2 441.553 2.071 40 0 IEABLO CC(C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000032519634 556540637 /nfs/dbraw/zinc/54/06/37/556540637.db2.gz IHGKGSWKPPUKOA-UHFFFAOYSA-N 1 2 444.557 2.013 40 0 IEABLO CNS(=O)(=O)c1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1OC ZINC000016189400 556588547 /nfs/dbraw/zinc/58/85/47/556588547.db2.gz IYDRNKKDULPIOD-RMKNXTFCSA-N 1 2 429.542 2.075 40 0 IEABLO CC(=O)N1CCN(C(=O)c2ccccc2OCC[NH+]2CCOCC2)[C@@H](c2ccccc2)C1 ZINC000257203859 556701698 /nfs/dbraw/zinc/70/16/98/556701698.db2.gz ARYQVAIILYAFEW-HSZRJFAPSA-N 1 2 437.540 2.443 40 0 IEABLO CC(=O)N1CCC[N@H+](CC(=O)N2C[C@@H](c3ccc(C)cc3)[C@H](c3csnn3)C2)CC1 ZINC000019211935 556709663 /nfs/dbraw/zinc/70/96/63/556709663.db2.gz IFMCBEDPQSRMFH-VQTJNVASSA-N 1 2 427.574 2.110 40 0 IEABLO CC(=O)N1CCC[N@@H+](CC(=O)N2C[C@@H](c3ccc(C)cc3)[C@H](c3csnn3)C2)CC1 ZINC000019211935 556709666 /nfs/dbraw/zinc/70/96/66/556709666.db2.gz IFMCBEDPQSRMFH-VQTJNVASSA-N 1 2 427.574 2.110 40 0 IEABLO CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCCNc1ncccn1 ZINC000257250342 556711682 /nfs/dbraw/zinc/71/16/82/556711682.db2.gz JMDGELBKFXUJBY-HSZRJFAPSA-N 1 2 435.532 2.102 40 0 IEABLO CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)CCCNc1ncccn1 ZINC000257250343 556711729 /nfs/dbraw/zinc/71/17/29/556711729.db2.gz JMDGELBKFXUJBY-QHCPKHFHSA-N 1 2 435.532 2.102 40 0 IEABLO COc1ccc(CC(=O)N2CC[NH+](Cc3cc(-c4cccnc4)nn3C)CC2)cc1OC ZINC000019289016 556729119 /nfs/dbraw/zinc/72/91/19/556729119.db2.gz BZORFLYOOYCIOR-UHFFFAOYSA-N 1 2 435.528 2.386 40 0 IEABLO Cn1cc([C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21 ZINC000019290375 556730526 /nfs/dbraw/zinc/73/05/26/556730526.db2.gz ASOHYQMFEMFZPY-OAQYLSRUSA-N 1 2 435.496 2.496 40 0 IEABLO COc1cccc2c1O[C@H](CN1CC[NH+](C[C@@H]3COc4cccc(OC)c4O3)CC1)CO2 ZINC000019365951 556746071 /nfs/dbraw/zinc/74/60/71/556746071.db2.gz KHRMPWAELMUFBE-QZTJIDSGSA-N 1 2 442.512 2.301 40 0 IEABLO CC(C)Oc1ccc(C[N@@H+]2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)cc1 ZINC000019450645 556761550 /nfs/dbraw/zinc/76/15/50/556761550.db2.gz XDVHMNSFQAJDRI-HXUWFJFHSA-N 1 2 446.573 2.212 40 0 IEABLO CC(C)Oc1ccc(C[N@H+]2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)cc1 ZINC000019450645 556761553 /nfs/dbraw/zinc/76/15/53/556761553.db2.gz XDVHMNSFQAJDRI-HXUWFJFHSA-N 1 2 446.573 2.212 40 0 IEABLO C[C@@H]1C[N@@H+](CC(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)C[C@H](C)O1 ZINC000019497456 556770027 /nfs/dbraw/zinc/77/00/27/556770027.db2.gz PZTACEVPWWFBQB-IYBDPMFKSA-N 1 2 426.546 2.294 40 0 IEABLO C[C@@H]1C[N@H+](CC(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)C[C@H](C)O1 ZINC000019497456 556770029 /nfs/dbraw/zinc/77/00/29/556770029.db2.gz PZTACEVPWWFBQB-IYBDPMFKSA-N 1 2 426.546 2.294 40 0 IEABLO COc1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)cc1OC ZINC000001347654 556780169 /nfs/dbraw/zinc/78/01/69/556780169.db2.gz SUMUAGTWTMYYHZ-OAQYLSRUSA-N 1 2 436.516 2.025 40 0 IEABLO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)c3c[nH]c4ccc(OC)cc43)CC2)cc1 ZINC000019557077 556799537 /nfs/dbraw/zinc/79/95/37/556799537.db2.gz GHCKRHWFRJNWJO-QFIPXVFZSA-N 1 2 445.541 2.225 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCSCc3ccccc3)c2)CC1 ZINC000060906624 556809224 /nfs/dbraw/zinc/80/92/24/556809224.db2.gz UWIFHBUDOFOABB-UHFFFAOYSA-N 1 2 433.599 2.286 40 0 IEABLO COc1c(C)c2c(c3c1CC[C@@](C)(CCC(=O)OCC[NH+]1CCOCC1)O3)C(=O)OC2 ZINC000067665232 556845793 /nfs/dbraw/zinc/84/57/93/556845793.db2.gz QDIMPRIPGJUFLH-QHCPKHFHSA-N 1 2 433.501 2.413 40 0 in-vitro IEABLO CN1C(=O)NC2(CCN(C(=O)c3sc4ccccc4c3[C@@H]3C[N@H+](C)CCO3)CC2)C1=O ZINC000019696774 556853780 /nfs/dbraw/zinc/85/37/80/556853780.db2.gz ZHMZAKYYWPLQJQ-HNNXBMFYSA-N 1 2 442.541 2.061 40 0 IEABLO CN1C(=O)NC2(CCN(C(=O)c3sc4ccccc4c3[C@@H]3C[N@@H+](C)CCO3)CC2)C1=O ZINC000019696774 556853784 /nfs/dbraw/zinc/85/37/84/556853784.db2.gz ZHMZAKYYWPLQJQ-HNNXBMFYSA-N 1 2 442.541 2.061 40 0 IEABLO C[N@@H+]1CCN(C(=O)c2ccc(C3CCN(S(C)(=O)=O)CC3)nc2)[C@@H](c2ccccc2)C1 ZINC000019708126 556868172 /nfs/dbraw/zinc/86/81/72/556868172.db2.gz YZWFOYJIYZFAAA-JOCHJYFZSA-N 1 2 442.585 2.350 40 0 IEABLO C[N@H+]1CCN(C(=O)c2ccc(C3CCN(S(C)(=O)=O)CC3)nc2)[C@@H](c2ccccc2)C1 ZINC000019708126 556868175 /nfs/dbraw/zinc/86/81/75/556868175.db2.gz YZWFOYJIYZFAAA-JOCHJYFZSA-N 1 2 442.585 2.350 40 0 IEABLO COc1ccccc1S(=O)(=O)N1CCCC[C@H]1c1nc2c(c(N(C)C)n1)C[N@H+](C)CC2 ZINC000019710286 556872188 /nfs/dbraw/zinc/87/21/88/556872188.db2.gz VLBOXQZFNPRFGW-SFHVURJKSA-N 1 2 445.589 2.455 40 0 IEABLO COc1ccccc1S(=O)(=O)N1CCCC[C@H]1c1nc2c(c(N(C)C)n1)C[N@@H+](C)CC2 ZINC000019710286 556872192 /nfs/dbraw/zinc/87/21/92/556872192.db2.gz VLBOXQZFNPRFGW-SFHVURJKSA-N 1 2 445.589 2.455 40 0 IEABLO CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CC[N@H+](CC(=O)N(C)C1CCCCC1)C2 ZINC000019710905 556874949 /nfs/dbraw/zinc/87/49/49/556874949.db2.gz OXRTVDCICUXZSM-UHFFFAOYSA-N 1 2 442.608 2.393 40 0 IEABLO CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CC[N@@H+](CC(=O)N(C)C1CCCCC1)C2 ZINC000019710905 556874954 /nfs/dbraw/zinc/87/49/54/556874954.db2.gz OXRTVDCICUXZSM-UHFFFAOYSA-N 1 2 442.608 2.393 40 0 IEABLO Cc1nc(NC(=O)Cn2cc(C(=O)N[C@@H](c3[nH+]ccn3C)C3CC3)ccc2=O)sc1C ZINC000019749258 556893436 /nfs/dbraw/zinc/89/34/36/556893436.db2.gz NQBBZRMMFXPNNW-GOSISDBHSA-N 1 2 440.529 2.175 40 0 IEABLO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(=O)n(CC(=O)N2CCc3ccccc32)c1)C1CC1 ZINC000019749269 556893491 /nfs/dbraw/zinc/89/34/91/556893491.db2.gz UQLIUTLWEUVGIC-JOCHJYFZSA-N 1 2 431.496 2.052 40 0 IEABLO Cc1ncc(C(=O)N2CCOCC2)c([C@@H]2CCCC[N@@H+]2CC(=O)NC2CCCCC2)n1 ZINC000019767196 556912434 /nfs/dbraw/zinc/91/24/34/556912434.db2.gz GXZMXBQHYGYEEM-FQEVSTJZSA-N 1 2 429.565 2.233 40 0 IEABLO Cc1ncc(C(=O)N2CCOCC2)c([C@@H]2CCCC[N@H+]2CC(=O)NC2CCCCC2)n1 ZINC000019767196 556912436 /nfs/dbraw/zinc/91/24/36/556912436.db2.gz GXZMXBQHYGYEEM-FQEVSTJZSA-N 1 2 429.565 2.233 40 0 IEABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)CC(=O)N2 ZINC000019819949 556923358 /nfs/dbraw/zinc/92/33/58/556923358.db2.gz OWWCRDLWSSAUKI-JTQLQIEISA-N 1 2 437.287 2.267 40 0 IEABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCCN(C(=O)COCCN3CCCC3=O)C2)n1 ZINC000072353700 556927557 /nfs/dbraw/zinc/92/75/57/556927557.db2.gz NFOUDBYSOWSSPX-IBGZPJMESA-N 1 2 437.544 2.379 40 0 IEABLO CC(=O)c1cccc(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(C)(=O)=O)c1 ZINC000020046465 556973348 /nfs/dbraw/zinc/97/33/48/556973348.db2.gz IEWCNTYRWMSFKM-UHFFFAOYSA-N 1 2 426.498 2.157 40 0 IEABLO O=C(NCCCn1cc[nH+]c1)C1=NO[C@]2(C1)CCCN(c1cc(C(F)(F)F)ncn1)C2 ZINC000585101266 557034655 /nfs/dbraw/zinc/03/46/55/557034655.db2.gz SOVMEIRYLKANMO-SFHVURJKSA-N 1 2 437.426 2.014 40 0 IEABLO O=C(NCCCn1cc[nH+]c1)C1=NO[C@@]2(C1)CCCN(c1cc(C(F)(F)F)ncn1)C2 ZINC000585101265 557034794 /nfs/dbraw/zinc/03/47/94/557034794.db2.gz SOVMEIRYLKANMO-GOSISDBHSA-N 1 2 437.426 2.014 40 0 IEABLO COCCN1CC2(CC[NH+](Cc3nccs3)CC2)COc2ccccc2S1(=O)=O ZINC000096037175 557164457 /nfs/dbraw/zinc/16/44/57/557164457.db2.gz MJFRVBCSCFXDFX-UHFFFAOYSA-N 1 2 437.587 2.455 40 0 IEABLO O=C(C[C@]1(COc2ccc(F)cc2)C[N@H+](Cc2cccc(O)c2)CCO1)N1CCOCC1 ZINC000585271599 557213908 /nfs/dbraw/zinc/21/39/08/557213908.db2.gz AWPKZWCPBRPSKB-XMMPIXPASA-N 1 2 444.503 2.430 40 0 IEABLO O=C(C[C@]1(COc2ccc(F)cc2)C[N@@H+](Cc2cccc(O)c2)CCO1)N1CCOCC1 ZINC000585271599 557213911 /nfs/dbraw/zinc/21/39/11/557213911.db2.gz AWPKZWCPBRPSKB-XMMPIXPASA-N 1 2 444.503 2.430 40 0 IEABLO Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(O)CC3)c(=O)[nH]c12 ZINC000057589696 557250408 /nfs/dbraw/zinc/25/04/08/557250408.db2.gz UXUNVTYVAMIUMY-JOCHJYFZSA-N 1 2 430.512 2.417 40 0 IEABLO O=C(C1CC1)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCOCC2)CC4)C1 ZINC000100233615 557250547 /nfs/dbraw/zinc/25/05/47/557250547.db2.gz NHVFSHUBEGHUAD-MRXNPFEDSA-N 1 2 425.533 2.088 40 0 IEABLO O=C(C1CC1)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCOCC2)CC4)C1 ZINC000100233615 557250552 /nfs/dbraw/zinc/25/05/52/557250552.db2.gz NHVFSHUBEGHUAD-MRXNPFEDSA-N 1 2 425.533 2.088 40 0 IEABLO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC[NH+]3CCN(C)CC3)c2)cc1 ZINC000022822202 557271248 /nfs/dbraw/zinc/27/12/48/557271248.db2.gz PJMPMPFYHBDAJZ-UHFFFAOYSA-N 1 2 430.574 2.163 40 0 IEABLO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000049662075 557376430 /nfs/dbraw/zinc/37/64/30/557376430.db2.gz KJPDWMMNIXDJJC-LGBDTUAMSA-N 1 2 428.529 2.322 40 0 IEABLO Cc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1 ZINC000026099862 557437354 /nfs/dbraw/zinc/43/73/54/557437354.db2.gz CWEZUANGZRPGML-HXUWFJFHSA-N 1 2 444.601 2.024 40 0 IEABLO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCOCC3)C(=S)NCCCOC)cc2c1 ZINC000019822952 557507845 /nfs/dbraw/zinc/50/78/45/557507845.db2.gz BMJQALFHXVMHJB-UHFFFAOYSA-N 1 2 446.617 2.136 40 0 IEABLO COCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000019823863 557508210 /nfs/dbraw/zinc/50/82/10/557508210.db2.gz NDLGWCUTKVMZCO-UHFFFAOYSA-N 1 2 446.617 2.190 40 0 IEABLO Cc1cc(C)cc(OCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)c1 ZINC000224098655 557560513 /nfs/dbraw/zinc/56/05/13/557560513.db2.gz MQEXJIKYAXNKGU-UHFFFAOYSA-N 1 2 445.585 2.357 40 0 IEABLO CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCC[N@@H+]2CCc3ccccc3C2)s1 ZINC000224456981 557608453 /nfs/dbraw/zinc/60/84/53/557608453.db2.gz DSQLQTOFRJVTJU-UHFFFAOYSA-N 1 2 437.591 2.249 40 0 IEABLO CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCC[N@H+]2CCc3ccccc3C2)s1 ZINC000224456981 557608456 /nfs/dbraw/zinc/60/84/56/557608456.db2.gz DSQLQTOFRJVTJU-UHFFFAOYSA-N 1 2 437.591 2.249 40 0 IEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccccc3)c2CN1S(=O)(=O)c1ccc(OC)cc1 ZINC000015676399 560094651 /nfs/dbraw/zinc/09/46/51/560094651.db2.gz ILINPQFAUQLGKA-FQEVSTJZSA-N 1 2 441.509 2.229 40 0 biogenic,in-vitro IEABLO Cc1[nH]c2ccc(NC(=O)C[C@@H]3CCCN(C(=O)CCN4C(=O)CCCC4=O)C3)cc2[nH+]1 ZINC000257219677 568673980 /nfs/dbraw/zinc/67/39/80/568673980.db2.gz DHQLRCHNOZQLCM-INIZCTEOSA-N 1 2 439.516 2.368 40 0 IEABLO CN(C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)CC[NH+]2CCOCC2)C1)C1CCCCC1 ZINC000257290958 568707169 /nfs/dbraw/zinc/70/71/69/568707169.db2.gz QFARGVNYSZHJFM-SFHVURJKSA-N 1 2 431.581 2.243 40 0 IEABLO Cn1c(=O)oc2cc(NC(=O)C[N@@H+]3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)ccc21 ZINC000257296704 568709775 /nfs/dbraw/zinc/70/97/75/568709775.db2.gz REAKHLBQPPSAOW-UGKGYDQZSA-N 1 2 429.448 2.113 40 0 IEABLO Cn1c(=O)oc2cc(NC(=O)C[N@H+]3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)ccc21 ZINC000257296704 568709776 /nfs/dbraw/zinc/70/97/76/568709776.db2.gz REAKHLBQPPSAOW-UGKGYDQZSA-N 1 2 429.448 2.113 40 0 IEABLO CNC(=O)[C@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ccc(NC(C)=O)cc2Cl)C1 ZINC000257311919 568716270 /nfs/dbraw/zinc/71/62/70/568716270.db2.gz ULPHFSDHDIKYOF-JOCHJYFZSA-N 1 2 443.935 2.412 40 0 IEABLO CNC(=O)[C@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ccc(NC(C)=O)cc2Cl)C1 ZINC000257311919 568716271 /nfs/dbraw/zinc/71/62/71/568716271.db2.gz ULPHFSDHDIKYOF-JOCHJYFZSA-N 1 2 443.935 2.412 40 0 IEABLO Cc1nn(Cc2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCC[C@](C(N)=O)(c2ccccn2)C1 ZINC000257329983 568724413 /nfs/dbraw/zinc/72/44/13/568724413.db2.gz XMGPWUQBDGIRBM-RUZDIDTESA-N 1 2 446.555 2.401 40 0 IEABLO Cc1nn(Cc2ccccc2)c(C)c1NC(=O)C[N@H+]1CCC[C@](C(N)=O)(c2ccccn2)C1 ZINC000257329983 568724416 /nfs/dbraw/zinc/72/44/16/568724416.db2.gz XMGPWUQBDGIRBM-RUZDIDTESA-N 1 2 446.555 2.401 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@@H+](Cc3ccc(F)cc3)C[C@@H]2N1Cc1ccccn1 ZINC000306123576 568762737 /nfs/dbraw/zinc/76/27/37/568762737.db2.gz AQRWHWFOWGMHBA-PMACEKPBSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@H+](Cc3ccc(F)cc3)C[C@@H]2N1Cc1ccccn1 ZINC000306123576 568762739 /nfs/dbraw/zinc/76/27/39/568762739.db2.gz AQRWHWFOWGMHBA-PMACEKPBSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@@H+](Cc3ccsc3)C[C@@H]2N1Cc1ccccn1 ZINC000306130740 568766445 /nfs/dbraw/zinc/76/64/45/568766445.db2.gz JOHGAYLQFUWRTM-ROUUACIJSA-N 1 2 428.539 2.374 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@H+](Cc3ccsc3)C[C@@H]2N1Cc1ccccn1 ZINC000306130740 568766447 /nfs/dbraw/zinc/76/64/47/568766447.db2.gz JOHGAYLQFUWRTM-ROUUACIJSA-N 1 2 428.539 2.374 40 0 IEABLO Cc1nc(CN2CC[C@]3(CN(C(=O)c4ccncc4)C[C@@H]3c3cn(C)c[nH+]3)C2=O)cs1 ZINC000306131652 568766900 /nfs/dbraw/zinc/76/69/00/568766900.db2.gz KLBRGZNEXJVJRS-XMSQKQJNSA-N 1 2 436.541 2.239 40 0 IEABLO CCn1cc(C[N@@H+]2C[C@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccc4)[C@H]3C2)cn1 ZINC000306141976 568772376 /nfs/dbraw/zinc/77/23/76/568772376.db2.gz WLSPFYIXCVGNEJ-VQTJNVASSA-N 1 2 439.541 2.134 40 0 IEABLO CCn1cc(C[N@H+]2C[C@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccc4)[C@H]3C2)cn1 ZINC000306141976 568772377 /nfs/dbraw/zinc/77/23/77/568772377.db2.gz WLSPFYIXCVGNEJ-VQTJNVASSA-N 1 2 439.541 2.134 40 0 IEABLO COc1cc(C[N@H+]2Cc3cn(C)nc3[C@H](C(=O)N3CCOCC3)C2)ccc1OC(C)C ZINC000019701466 569231470 /nfs/dbraw/zinc/23/14/70/569231470.db2.gz KTHXHBNRKZCJKQ-LJQANCHMSA-N 1 2 428.533 2.174 40 0 IEABLO COc1cc(C[N@@H+]2Cc3cn(C)nc3[C@H](C(=O)N3CCOCC3)C2)ccc1OC(C)C ZINC000019701466 569231471 /nfs/dbraw/zinc/23/14/71/569231471.db2.gz KTHXHBNRKZCJKQ-LJQANCHMSA-N 1 2 428.533 2.174 40 0 IEABLO Cc1nn2c(nccc2[C@H]2CN(C(=O)Cc3ccccc3)CCO2)c1C[NH+]1CCOCC1 ZINC000019707716 569234467 /nfs/dbraw/zinc/23/44/67/569234467.db2.gz ZBJVOQSUNIVLCZ-JOCHJYFZSA-N 1 2 435.528 2.013 40 0 IEABLO COCCNC(=O)C[N@@H+]1CC[C@H](c2nc(C)c3c(n2)N(CC2CCCCC2)C(=O)CC3)C1 ZINC000019738848 569236200 /nfs/dbraw/zinc/23/62/00/569236200.db2.gz ZQTDMCVLEIWUAW-IBGZPJMESA-N 1 2 443.592 2.196 40 0 IEABLO COCCNC(=O)C[N@H+]1CC[C@H](c2nc(C)c3c(n2)N(CC2CCCCC2)C(=O)CC3)C1 ZINC000019738848 569236202 /nfs/dbraw/zinc/23/62/02/569236202.db2.gz ZQTDMCVLEIWUAW-IBGZPJMESA-N 1 2 443.592 2.196 40 0 IEABLO O=C(N[C@@H]1[C@@H](c2ccc(N3CCOCC3)[nH+]c2)C[C@@H](O)[C@H]1O)c1cc2ccccc2s1 ZINC000072321843 291338551 /nfs/dbraw/zinc/33/85/51/291338551.db2.gz CJWKDAUDEUBYHZ-XWOARTFESA-N 1 2 439.537 2.141 40 0 biogenic,in-vitro IEABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccc(F)cc3)C2)C(=O)N1Cc1cccc(Cl)c1 ZINC000225440464 291338900 /nfs/dbraw/zinc/33/89/00/291338900.db2.gz ZTBZWZGUWHVWMR-UXHICEINSA-N 1 2 443.906 2.038 40 0 biogenic,in-vitro IEABLO CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)cc1 ZINC000020674002 521508834 /nfs/dbraw/zinc/50/88/34/521508834.db2.gz NIMWLTGJKRXGMT-OAHLLOKOSA-N 1 2 438.488 2.290 40 0 IEABLO CN(c1ccc(OCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000022230836 523643002 /nfs/dbraw/zinc/64/30/02/523643002.db2.gz XLUHSXKMGXBVDV-RMKNXTFCSA-N 1 2 443.569 2.319 40 0 IEABLO Cc1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2)cc1S(=O)(=O)N1CCOCC1 ZINC000022518049 526187421 /nfs/dbraw/zinc/18/74/21/526187421.db2.gz WYZNVHGMXLBQIK-UHFFFAOYSA-N 1 2 440.525 2.132 40 0 IEABLO O=C(O[C@H]1C2CCN(CC2)[C@@H]1C[NH+]1CCOCC1)[C@@](O)(c1ccccc1)C1CCCC1 ZINC000022588469 526436191 /nfs/dbraw/zinc/43/61/91/526436191.db2.gz HUNNPEGZZSIPJQ-GIFXNVAJSA-N 1 2 428.573 2.403 40 0 IEABLO Cc1nc([C@@H]2CCC[N@H+](CC(=O)Nc3ccc(F)cc3)C2)ncc1C(=O)N1CCOCC1 ZINC000072345583 527045438 /nfs/dbraw/zinc/04/54/38/527045438.db2.gz FEYUZLDPSZXGAC-QGZVFWFLSA-N 1 2 441.507 2.215 40 0 IEABLO Cc1nc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccc(F)cc3)C2)ncc1C(=O)N1CCOCC1 ZINC000072345583 527045443 /nfs/dbraw/zinc/04/54/43/527045443.db2.gz FEYUZLDPSZXGAC-QGZVFWFLSA-N 1 2 441.507 2.215 40 0 IEABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)N2 ZINC000020635775 527557112 /nfs/dbraw/zinc/55/71/12/527557112.db2.gz SXANLRVBZZCWJF-GFCCVEGCSA-N 1 2 437.287 2.267 40 0 IEABLO CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)c(Cl)c1 ZINC000408597994 555956181 /nfs/dbraw/zinc/95/61/81/555956181.db2.gz YOGAZJCLXOVYSM-UHFFFAOYSA-N 1 2 428.942 2.056 40 0 IEABLO COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCCn2cc[nH+]c2)C1 ZINC000408597476 555965123 /nfs/dbraw/zinc/96/51/23/555965123.db2.gz WVYREQYGJJHGBR-HNNXBMFYSA-N 1 2 440.953 2.152 40 0 IEABLO COc1ccccc1N(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccccc1 ZINC000408619814 555988664 /nfs/dbraw/zinc/98/86/64/555988664.db2.gz NRJAQORMEFXKRQ-UHFFFAOYSA-N 1 2 428.514 2.294 40 0 IEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)Cc1ccccc1 ZINC000408621715 555990487 /nfs/dbraw/zinc/99/04/87/555990487.db2.gz NVPCYSSEXRWBAW-MDWZMJQESA-N 1 2 427.570 2.306 40 0 IEABLO Cc1ccccc1CN(c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)S(C)(=O)=O ZINC000408630057 556000795 /nfs/dbraw/zinc/00/07/95/556000795.db2.gz MUKCUYHTYQEDRG-UHFFFAOYSA-N 1 2 431.558 2.023 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)OC)[N@H+]1C=Cc3ccccc3[C@@H]21 ZINC000008914124 556232051 /nfs/dbraw/zinc/23/20/51/556232051.db2.gz TZIHBFDCGFSPRF-ZRNYENFQSA-N 1 2 432.432 2.162 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)OC)[N@@H+]1C=Cc3ccccc3[C@@H]21 ZINC000008914124 556232055 /nfs/dbraw/zinc/23/20/55/556232055.db2.gz TZIHBFDCGFSPRF-ZRNYENFQSA-N 1 2 432.432 2.162 40 0 IEABLO COc1cccc(-c2cc(-c3cccnc3)nn2CCNC(=O)[C@@H](C)[NH+]2CCOCC2)c1 ZINC000019080277 556695900 /nfs/dbraw/zinc/69/59/00/556695900.db2.gz CKGFIBPRIMRKBL-GOSISDBHSA-N 1 2 435.528 2.458 40 0 IEABLO c1cncc(C[N@@H+](CCCN2CCOCC2)Cc2ccnc(N3CCSCC3)n2)c1 ZINC000019338603 556739380 /nfs/dbraw/zinc/73/93/80/556739380.db2.gz QGKOKCXYZILUOA-UHFFFAOYSA-N 1 2 428.606 2.149 40 0 IEABLO c1cncc(C[N@H+](CCCN2CCOCC2)Cc2ccnc(N3CCSCC3)n2)c1 ZINC000019338603 556739383 /nfs/dbraw/zinc/73/93/83/556739383.db2.gz QGKOKCXYZILUOA-UHFFFAOYSA-N 1 2 428.606 2.149 40 0 IEABLO C[C@@H]1C[NH+](CC(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)C[C@@H](C)O1 ZINC000019497455 556769906 /nfs/dbraw/zinc/76/99/06/556769906.db2.gz PZTACEVPWWFBQB-HZPDHXFCSA-N 1 2 426.546 2.294 40 0 IEABLO COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000001348729 556780126 /nfs/dbraw/zinc/78/01/26/556780126.db2.gz AYPCVWGFQBQJAV-NRFANRHFSA-N 1 2 436.516 2.025 40 0 IEABLO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)c3c[nH]c4ccc(OC)cc43)CC2)cc1 ZINC000019557074 556799482 /nfs/dbraw/zinc/79/94/82/556799482.db2.gz GHCKRHWFRJNWJO-JOCHJYFZSA-N 1 2 445.541 2.225 40 0 IEABLO Cc1nonc1C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@H+](Cc1ccccc1F)C2 ZINC000019558766 556800613 /nfs/dbraw/zinc/80/06/13/556800613.db2.gz NTOYRGCUVCRVGM-SFHVURJKSA-N 1 2 438.463 2.136 40 0 IEABLO Cc1nonc1C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](Cc1ccccc1F)C2 ZINC000019558766 556800614 /nfs/dbraw/zinc/80/06/14/556800614.db2.gz NTOYRGCUVCRVGM-SFHVURJKSA-N 1 2 438.463 2.136 40 0 IEABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)[NH+]3CCC(C)CC3)cc2c1 ZINC000004537603 556823064 /nfs/dbraw/zinc/82/30/64/556823064.db2.gz NZIIRJYPRCZQPE-HXUWFJFHSA-N 1 2 426.521 2.381 40 0 IEABLO COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCC[NH+]1CCOCC1)C(=O)O[C@H]2O ZINC000067665224 556845715 /nfs/dbraw/zinc/84/57/15/556845715.db2.gz LXQCMXKVEDZJIB-HRSBDIQVSA-N 1 2 449.500 2.015 40 0 in-vitro IEABLO CNc1nc([C@@H]2CCCN(C(=O)CC3(NC(C)=O)CCCCC3)C2)nc2c1C[N@H+](C)CC2 ZINC000019710450 556873070 /nfs/dbraw/zinc/87/30/70/556873070.db2.gz AHAXZXNYGUVBPS-GOSISDBHSA-N 1 2 442.608 2.441 40 0 IEABLO CNc1nc([C@@H]2CCCN(C(=O)CC3(NC(C)=O)CCCCC3)C2)nc2c1C[N@@H+](C)CC2 ZINC000019710450 556873075 /nfs/dbraw/zinc/87/30/75/556873075.db2.gz AHAXZXNYGUVBPS-GOSISDBHSA-N 1 2 442.608 2.441 40 0 IEABLO CNc1nc([C@H]2CCCN(C(=O)CCN3Cc4ccccc4C3=O)C2)nc2c1C[N@H+](C)CC2 ZINC000019710466 556873366 /nfs/dbraw/zinc/87/33/66/556873366.db2.gz BQHHKSRTMIYGBD-SFHVURJKSA-N 1 2 448.571 2.258 40 0 IEABLO CNc1nc([C@H]2CCCN(C(=O)CCN3Cc4ccccc4C3=O)C2)nc2c1C[N@@H+](C)CC2 ZINC000019710466 556873370 /nfs/dbraw/zinc/87/33/70/556873370.db2.gz BQHHKSRTMIYGBD-SFHVURJKSA-N 1 2 448.571 2.258 40 0 IEABLO CNc1nc([C@@H]2CCCN(C(=O)CCN3Cc4ccccc4C3=O)C2)nc2c1C[N@H+](C)CC2 ZINC000019710465 556873470 /nfs/dbraw/zinc/87/34/70/556873470.db2.gz BQHHKSRTMIYGBD-GOSISDBHSA-N 1 2 448.571 2.258 40 0 IEABLO CNc1nc([C@@H]2CCCN(C(=O)CCN3Cc4ccccc4C3=O)C2)nc2c1C[N@@H+](C)CC2 ZINC000019710465 556873472 /nfs/dbraw/zinc/87/34/72/556873472.db2.gz BQHHKSRTMIYGBD-GOSISDBHSA-N 1 2 448.571 2.258 40 0 IEABLO CNc1nc([C@@H]2CCC[N@H+](CC(=O)Nc3ccccc3F)C2)nc2c1CN(C(C)=O)CC2 ZINC000019710460 556873510 /nfs/dbraw/zinc/87/35/10/556873510.db2.gz IHFCOTQINROICM-MRXNPFEDSA-N 1 2 440.523 2.380 40 0 IEABLO CNc1nc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccccc3F)C2)nc2c1CN(C(C)=O)CC2 ZINC000019710460 556873512 /nfs/dbraw/zinc/87/35/12/556873512.db2.gz IHFCOTQINROICM-MRXNPFEDSA-N 1 2 440.523 2.380 40 0 IEABLO Cc1nc(NC(=O)Cn2cc(C(=O)N[C@H](c3[nH+]ccn3C)C3CC3)ccc2=O)sc1C ZINC000019749257 556893355 /nfs/dbraw/zinc/89/33/55/556893355.db2.gz NQBBZRMMFXPNNW-SFHVURJKSA-N 1 2 440.529 2.175 40 0 IEABLO Cc1nn(Cc2ccccc2)c(C)c1C[N@@H+]1CCc2c(=O)[nH]c(N3CCOCC3)nc2C1 ZINC000072335524 556908433 /nfs/dbraw/zinc/90/84/33/556908433.db2.gz MPIGMAXQZXEFDS-UHFFFAOYSA-N 1 2 434.544 2.026 40 0 IEABLO Cc1nn(Cc2ccccc2)c(C)c1C[N@H+]1CCc2c(=O)[nH]c(N3CCOCC3)nc2C1 ZINC000072335524 556908436 /nfs/dbraw/zinc/90/84/36/556908436.db2.gz MPIGMAXQZXEFDS-UHFFFAOYSA-N 1 2 434.544 2.026 40 0 IEABLO Cc1ccc2occ(C[N@H+]3CCc4c(nc(N5C[C@@H](C)O[C@@H](C)C5)[nH]c4=O)C3)c(=O)c2c1 ZINC000072335566 556908467 /nfs/dbraw/zinc/90/84/67/556908467.db2.gz AMLRJHOGWVUOPT-IYBDPMFKSA-N 1 2 436.512 2.357 40 0 IEABLO Cc1ccc2occ(C[N@@H+]3CCc4c(nc(N5C[C@@H](C)O[C@@H](C)C5)[nH]c4=O)C3)c(=O)c2c1 ZINC000072335566 556908470 /nfs/dbraw/zinc/90/84/70/556908470.db2.gz AMLRJHOGWVUOPT-IYBDPMFKSA-N 1 2 436.512 2.357 40 0 IEABLO Cc1ccn(C[C@@H](C)C(=O)N2CCC(c3ccc(C(=O)N4CC[NH+](C)CC4)cn3)CC2)n1 ZINC000072374404 556947975 /nfs/dbraw/zinc/94/79/75/556947975.db2.gz XBKPMCZHYLIJHE-GOSISDBHSA-N 1 2 438.576 2.016 40 0 IEABLO Cc1ccc(C(=O)NCCC[NH+]2CCN(C)CC2)cc1S(=O)(=O)Nc1ccccc1 ZINC000022934951 557052136 /nfs/dbraw/zinc/05/21/36/557052136.db2.gz DLRKNJHZSBRTJS-UHFFFAOYSA-N 1 2 430.574 2.163 40 0 IEABLO COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cccc(C[NH+]2CCOCC2)c1 ZINC000216303877 557142610 /nfs/dbraw/zinc/14/26/10/557142610.db2.gz IBMMWDNNQUAVNT-UHFFFAOYSA-N 1 2 447.557 2.466 40 0 IEABLO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000108496665 557169195 /nfs/dbraw/zinc/16/91/95/557169195.db2.gz YEOXLNQSFCCROZ-AIADIJKESA-N 1 2 443.569 2.220 40 0 IEABLO CC(C)(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000096251501 557189059 /nfs/dbraw/zinc/18/90/59/557189059.db2.gz UBIAJHDGVRGWCN-CYFREDJKSA-N 1 2 428.577 2.422 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCc4ccccc4C3)c2)CC1 ZINC000220010318 557277113 /nfs/dbraw/zinc/27/71/13/557277113.db2.gz JESURRZPMNNPEY-UHFFFAOYSA-N 1 2 433.961 2.475 40 0 IEABLO COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000222621053 557363473 /nfs/dbraw/zinc/36/34/73/557363473.db2.gz OQJCPAUXIQXURV-UHFFFAOYSA-N 1 2 442.541 2.380 40 0 IEABLO C[C@H]1Cc2cc(Br)cc3c2n1cc(C(=O)NCCC[NH+]1CCOCC1)c3=O ZINC000223108615 557432529 /nfs/dbraw/zinc/43/25/29/557432529.db2.gz RUHSHDOJTYFKFZ-ZDUSSCGKSA-N 1 2 434.334 2.333 40 0 IEABLO S=C(NCC[NH+]1CCOCC1)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1 ZINC000223893749 557526313 /nfs/dbraw/zinc/52/63/13/557526313.db2.gz BFDQMOUGZMWIMO-UHFFFAOYSA-N 1 2 426.590 2.027 40 0 IEABLO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2CCC[C@@](C(N)=O)(c3ccccn3)C2)c(Cl)c1 ZINC000257269509 568697237 /nfs/dbraw/zinc/69/72/37/568697237.db2.gz MQHMEEFGHVFPHP-NRFANRHFSA-N 1 2 429.908 2.151 40 0 IEABLO CC(=O)Nc1ccc(NC(=O)C[N@H+]2CCC[C@@](C(N)=O)(c3ccccn3)C2)c(Cl)c1 ZINC000257269509 568697240 /nfs/dbraw/zinc/69/72/40/568697240.db2.gz MQHMEEFGHVFPHP-NRFANRHFSA-N 1 2 429.908 2.151 40 0 IEABLO Cc1nc(NC(=O)C[N@@H+]2CCC[C@@](O)(COc3ccccc3)CC2)sc1C(=O)N(C)C ZINC000257270430 568697951 /nfs/dbraw/zinc/69/79/51/568697951.db2.gz MUEMFYQDJNZALV-QFIPXVFZSA-N 1 2 446.573 2.388 40 0 IEABLO Cc1nc(NC(=O)C[N@H+]2CCC[C@@](O)(COc3ccccc3)CC2)sc1C(=O)N(C)C ZINC000257270430 568697953 /nfs/dbraw/zinc/69/79/53/568697953.db2.gz MUEMFYQDJNZALV-QFIPXVFZSA-N 1 2 446.573 2.388 40 0 IEABLO Cc1cc(N2CCC[C@@](O)(CNC(=O)Cn3c4ccccc4nc3C(F)(F)F)C2)nc[nH+]1 ZINC000257299130 568710917 /nfs/dbraw/zinc/71/09/17/568710917.db2.gz ROVOVILUXRRVRI-HXUWFJFHSA-N 1 2 448.449 2.301 40 0 IEABLO Cc1nc(N)cc([C@]2(C)CCCN(C(=O)c3cccc(OCC[NH+]4CCOCC4)c3)C2)n1 ZINC000257331054 568725005 /nfs/dbraw/zinc/72/50/05/568725005.db2.gz XREUSOIQARUMCL-XMMPIXPASA-N 1 2 439.560 2.272 40 0 IEABLO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@H]3CN(S(=O)(=O)N4CCCC4)CCO3)c2)n1 ZINC000257341877 568729341 /nfs/dbraw/zinc/72/93/41/568729341.db2.gz ZMHDCBNMLQIPRS-LJQANCHMSA-N 1 2 432.550 2.254 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@@H+](Cc3ccc(F)cc3)C[C@H]2N1Cc1ccccn1 ZINC000306123577 568762699 /nfs/dbraw/zinc/76/26/99/568762699.db2.gz AQRWHWFOWGMHBA-UXHICEINSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@H+](Cc3ccc(F)cc3)C[C@H]2N1Cc1ccccn1 ZINC000306123577 568762700 /nfs/dbraw/zinc/76/27/00/568762700.db2.gz AQRWHWFOWGMHBA-UXHICEINSA-N 1 2 440.500 2.452 40 0 IEABLO CCCS(=O)(=O)N1C[C@@H](c2cn(C(C)C)c[nH+]2)[C@@]2(CCN(Cc3ccncc3)C2=O)C1 ZINC000306134330 568768464 /nfs/dbraw/zinc/76/84/64/568768464.db2.gz NJGXLSXJKULORJ-SIKLNZKXSA-N 1 2 445.589 2.417 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@@H+](Cc3cccc(F)c3)C[C@@H]2N1Cc1ccccn1 ZINC000306136980 568769746 /nfs/dbraw/zinc/76/97/46/568769746.db2.gz QIESOWZWNGKKMD-PMACEKPBSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@H+](Cc3cccc(F)c3)C[C@@H]2N1Cc1ccccn1 ZINC000306136980 568769748 /nfs/dbraw/zinc/76/97/48/568769748.db2.gz QIESOWZWNGKKMD-PMACEKPBSA-N 1 2 440.500 2.452 40 0 IEABLO Cc1nc(CN2CC[C@@]3(CN(C(=O)Cc4ccco4)C[C@@H]3c3cn(C)c[nH+]3)C2=O)cs1 ZINC000306140256 568771514 /nfs/dbraw/zinc/77/15/14/568771514.db2.gz UOEMQGHEGMUYPU-GCJKJVERSA-N 1 2 439.541 2.365 40 0 IEABLO CCn1cc(C[N@H+]2C[C@@H]3[C@H](C2)Oc2ncccc2S(=O)(=O)N3Cc2ccccc2)cn1 ZINC000306141975 568772482 /nfs/dbraw/zinc/77/24/82/568772482.db2.gz WLSPFYIXCVGNEJ-UXHICEINSA-N 1 2 439.541 2.134 40 0 IEABLO CCn1cc(C[N@@H+]2C[C@@H]3[C@H](C2)Oc2ncccc2S(=O)(=O)N3Cc2ccccc2)cn1 ZINC000306141975 568772485 /nfs/dbraw/zinc/77/24/85/568772485.db2.gz WLSPFYIXCVGNEJ-UXHICEINSA-N 1 2 439.541 2.134 40 0 IEABLO OCCCNc1nc(Nc2ccc(I)cc2F)cc(C2CC2)[nH+]1 ZINC000328995976 568808877 /nfs/dbraw/zinc/80/88/77/568808877.db2.gz JJNYMVDTSXOBIC-UHFFFAOYSA-N 1 2 428.249 2.479 40 0 IEABLO CC1(C)[C@H]2C[C@@H]1C(COC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c3ccccc3)CC1)=CC2 ZINC000195541277 569140414 /nfs/dbraw/zinc/14/04/14/569140414.db2.gz VXYHEQRLQJPEOZ-RZUBCFFCSA-N 1 2 434.602 2.363 40 0 IEABLO Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3C[C@@H]2C)cc1 ZINC000025767380 569241966 /nfs/dbraw/zinc/24/19/66/569241966.db2.gz DBKRQIFMKQPJMU-SFHVURJKSA-N 1 2 443.569 2.197 40 0 IEABLO CNS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000069534424 569250038 /nfs/dbraw/zinc/25/00/38/569250038.db2.gz WVLKTIKCHPLZLX-VMPITWQZSA-N 1 2 427.570 2.385 40 0 IEABLO Cc1[nH]c2ccccc2c1Cc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)nc(C)[nH+]1 ZINC000141598894 569254933 /nfs/dbraw/zinc/25/49/33/569254933.db2.gz NDPCKWVCOXMOLK-UHFFFAOYSA-N 1 2 428.562 2.094 40 0 IEABLO CC(=O)N1C[C@@H]([NH2+][C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C(c2ccc(Oc3ccccc3)cc2)=N1 ZINC000008781412 569290670 /nfs/dbraw/zinc/29/06/70/569290670.db2.gz XFTRHCIMFJAQGE-LEWJYISDSA-N 1 2 433.468 2.422 40 0 IEABLO CC(=O)N1C[C@@H]([NH2+][C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C(c2ccc(Oc3ccccc3)cc2)=N1 ZINC000008781412 569290671 /nfs/dbraw/zinc/29/06/71/569290671.db2.gz XFTRHCIMFJAQGE-LEWJYISDSA-N 1 2 433.468 2.422 40 0 IEABLO O=C(N[C@@H]1Cc2ccc(S(=O)(=O)NCCNc3cccc[nH+]3)cc2C1)c1ccccc1 ZINC000019749624 569328415 /nfs/dbraw/zinc/32/84/15/569328415.db2.gz DXFDDRRTSHGFAH-HXUWFJFHSA-N 1 2 436.537 2.369 40 0 IEABLO COC(=O)COCC(=O)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 ZINC000077261599 291333309 /nfs/dbraw/zinc/33/33/09/291333309.db2.gz ZFLGVGHPDAQYGG-HNNXBMFYSA-N 1 2 449.826 2.068 40 0 biogenic,in-vitro IEABLO COC(=O)COCC(=O)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 ZINC000077261599 291333310 /nfs/dbraw/zinc/33/33/10/291333310.db2.gz ZFLGVGHPDAQYGG-HNNXBMFYSA-N 1 2 449.826 2.068 40 0 biogenic,in-vitro IEABLO O=C(N1CCOCC1)N1CCC(O)(c2csc(C[N@@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225425479 291337900 /nfs/dbraw/zinc/33/79/00/291337900.db2.gz WXVLJZJXZUJUIL-UHFFFAOYSA-N 1 2 442.585 2.437 40 0 biogenic,in-vitro IEABLO O=C(N1CCOCC1)N1CCC(O)(c2csc(C[N@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225425479 291337902 /nfs/dbraw/zinc/33/79/02/291337902.db2.gz WXVLJZJXZUJUIL-UHFFFAOYSA-N 1 2 442.585 2.437 40 0 biogenic,in-vitro IEABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccc3F)C2)C(=O)N1Cc1cccc(Cl)c1 ZINC000225440411 291339197 /nfs/dbraw/zinc/33/91/97/291339197.db2.gz CCLHYOMOUGUTKZ-QUCCMNQESA-N 1 2 443.906 2.038 40 0 biogenic,in-vitro IEABLO CN(C)S(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1 ZINC000408617539 193983091 /nfs/dbraw/zinc/98/30/91/193983091.db2.gz HAWQLZMQWMLTGA-FMIVXFBMSA-N 1 2 442.585 2.157 40 0 IEABLO CCOc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000012184589 520978516 /nfs/dbraw/zinc/97/85/16/520978516.db2.gz RUVMMODAMCRBRI-IYBDPMFKSA-N 1 2 428.533 2.349 40 0 IEABLO CCOc1ccc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000012184589 520978521 /nfs/dbraw/zinc/97/85/21/520978521.db2.gz RUVMMODAMCRBRI-IYBDPMFKSA-N 1 2 428.533 2.349 40 0 IEABLO C[C@H]1Cc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 ZINC000020449768 524979305 /nfs/dbraw/zinc/97/93/05/524979305.db2.gz BFPGMVKDBLSHDS-INIZCTEOSA-N 1 2 447.532 2.028 40 0 IEABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC[NH+]3CCOCC3)ccc2C)cc1C ZINC000408621477 555990212 /nfs/dbraw/zinc/99/02/12/555990212.db2.gz LHYAPMJNSTUJPH-UHFFFAOYSA-N 1 2 431.558 2.475 40 0 IEABLO CC(=O)N1CCC[C@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)NCc2[nH+]ccn2C)C1 ZINC000012087520 556400510 /nfs/dbraw/zinc/40/05/10/556400510.db2.gz QUFGGVQJMNQDIC-WMZHIEFXSA-N 1 2 441.507 2.387 40 0 IEABLO COc1ccc(C)cc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(C)(=O)=O ZINC000030868412 556512844 /nfs/dbraw/zinc/51/28/44/556512844.db2.gz ZQHNBQCYZQNEOW-UHFFFAOYSA-N 1 2 428.514 2.272 40 0 IEABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937193 556570240 /nfs/dbraw/zinc/57/02/40/556570240.db2.gz RBAYRKPIKNRBGG-UXHICEINSA-N 1 2 440.548 2.338 40 0 IEABLO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000033937193 556570242 /nfs/dbraw/zinc/57/02/42/556570242.db2.gz RBAYRKPIKNRBGG-UXHICEINSA-N 1 2 440.548 2.338 40 0 IEABLO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21c2cc(Br)ccc2NC1=O ZINC000013573735 556699060 /nfs/dbraw/zinc/69/90/60/556699060.db2.gz KLXSEWYZOJWNMM-PGHPUMOWSA-N 1 2 432.318 2.474 40 0 IEABLO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21c2cc(Br)ccc2NC1=O ZINC000013573735 556699064 /nfs/dbraw/zinc/69/90/64/556699064.db2.gz KLXSEWYZOJWNMM-PGHPUMOWSA-N 1 2 432.318 2.474 40 0 IEABLO O=C(c1cccc(F)c1)N1CC[NH+](CCN2CCN3CCCc4cccc(c43)C2=O)CC1 ZINC000019293579 556733131 /nfs/dbraw/zinc/73/31/31/556733131.db2.gz PHDNCZRBCASMPG-UHFFFAOYSA-N 1 2 436.531 2.492 40 0 IEABLO CC(C)Oc1ccc(C[N@@H+]2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)cc1 ZINC000019450647 556761571 /nfs/dbraw/zinc/76/15/71/556761571.db2.gz XDVHMNSFQAJDRI-FQEVSTJZSA-N 1 2 446.573 2.212 40 0 IEABLO CC(C)Oc1ccc(C[N@H+]2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)cc1 ZINC000019450647 556761572 /nfs/dbraw/zinc/76/15/72/556761572.db2.gz XDVHMNSFQAJDRI-FQEVSTJZSA-N 1 2 446.573 2.212 40 0 IEABLO COCC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCCCC2)CC4)CC1 ZINC000019592742 556828963 /nfs/dbraw/zinc/82/89/63/556828963.db2.gz MFLUJLFNMWMOLF-UHFFFAOYSA-N 1 2 427.549 2.478 40 0 IEABLO COCC(=O)N1CCC(c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCCCC2)CC4)CC1 ZINC000019592742 556828966 /nfs/dbraw/zinc/82/89/66/556828966.db2.gz MFLUJLFNMWMOLF-UHFFFAOYSA-N 1 2 427.549 2.478 40 0 IEABLO COCC[NH+]1CCN(C(=O)c2sc3ccccc3c2[C@@H]2CN(C(C)=O)CCO2)CC1 ZINC000019696878 556854005 /nfs/dbraw/zinc/85/40/05/556854005.db2.gz OMPJMYGEMGFMSO-SFHVURJKSA-N 1 2 431.558 2.225 40 0 IEABLO C[NH+]1CCN(C(=O)c2ccc([C@H]3CCCN3C(=O)COc3ccccc3F)nc2)CC1 ZINC000019708174 556868316 /nfs/dbraw/zinc/86/83/16/556868316.db2.gz IOQQBRQHDHJRMU-HXUWFJFHSA-N 1 2 426.492 2.351 40 0 IEABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 ZINC000019759712 556903461 /nfs/dbraw/zinc/90/34/61/556903461.db2.gz RJTPMLHSLYGSEJ-HSZRJFAPSA-N 1 2 435.528 2.323 40 0 IEABLO Cc1nn(C)cc1C[N@H+]1CCO[C@@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 ZINC000019759712 556903463 /nfs/dbraw/zinc/90/34/63/556903463.db2.gz RJTPMLHSLYGSEJ-HSZRJFAPSA-N 1 2 435.528 2.323 40 0 IEABLO CCn1cc(C[N@@H+]2CCO[C@@H](c3cc(C(=O)N4CCOCC4)c4ccccc4n3)C2)cn1 ZINC000019762911 556907694 /nfs/dbraw/zinc/90/76/94/556907694.db2.gz HPEGZGBAYDLSGS-HSZRJFAPSA-N 1 2 435.528 2.497 40 0 IEABLO CCn1cc(C[N@H+]2CCO[C@@H](c3cc(C(=O)N4CCOCC4)c4ccccc4n3)C2)cn1 ZINC000019762911 556907698 /nfs/dbraw/zinc/90/76/98/556907698.db2.gz HPEGZGBAYDLSGS-HSZRJFAPSA-N 1 2 435.528 2.497 40 0 IEABLO COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)c1 ZINC000019819913 556923426 /nfs/dbraw/zinc/92/34/26/556923426.db2.gz KTSXYIWUZSHRKG-ZDUSSCGKSA-N 1 2 426.477 2.131 40 0 IEABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N2 ZINC000019819963 556923442 /nfs/dbraw/zinc/92/34/42/556923442.db2.gz GISCKUNPOXDHCD-SNVBAGLBSA-N 1 2 437.287 2.267 40 0 IEABLO CCS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2-n2cc[nH+]c2)Oc2ccccc21 ZINC000020110228 556984801 /nfs/dbraw/zinc/98/48/01/556984801.db2.gz HYKGERCQTWGFLB-HXUWFJFHSA-N 1 2 426.498 2.106 40 0 IEABLO Cc1cnc(CNC(=O)[C@H]2C[N@H+](Cc3nc(C(F)(F)F)c[nH]3)CC23CCOCC3)nc1 ZINC000585101830 557035177 /nfs/dbraw/zinc/03/51/77/557035177.db2.gz DNDWZSIYMGWUKY-CQSZACIVSA-N 1 2 438.454 2.072 40 0 IEABLO Cc1cnc(CNC(=O)[C@H]2C[N@@H+](Cc3nc(C(F)(F)F)c[nH]3)CC23CCOCC3)nc1 ZINC000585101830 557035180 /nfs/dbraw/zinc/03/51/80/557035180.db2.gz DNDWZSIYMGWUKY-CQSZACIVSA-N 1 2 438.454 2.072 40 0 IEABLO COc1ncc(C[N@@H+]2CCO[C@]3(CO[C@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)cc1C ZINC000585102147 557035874 /nfs/dbraw/zinc/03/58/74/557035874.db2.gz CJYSFMQVJYINQR-REWPJTCUSA-N 1 2 447.482 2.353 40 0 IEABLO COc1ncc(C[N@H+]2CCO[C@]3(CO[C@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)cc1C ZINC000585102147 557035878 /nfs/dbraw/zinc/03/58/78/557035878.db2.gz CJYSFMQVJYINQR-REWPJTCUSA-N 1 2 447.482 2.353 40 0 IEABLO C[C@@H]1C[NH+](CC(=O)N2CCN(C)C(=O)[C@@H]2Cc2ccc(-c3cccnc3)cc2)C[C@@H](C)O1 ZINC000409412830 557109081 /nfs/dbraw/zinc/10/90/81/557109081.db2.gz PRTBAUBOHHBVDF-PWHSHALESA-N 1 2 436.556 2.070 40 0 IEABLO NC(=O)c1ccc(-c2c[nH+]c3n2CCC32CCN(S(=O)(=O)c3cccnc3)CC2)cc1 ZINC000096080107 557168492 /nfs/dbraw/zinc/16/84/92/557168492.db2.gz UBTJVKWLZZNXMQ-UHFFFAOYSA-N 1 2 437.525 2.170 40 0 IEABLO Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1 ZINC000057589621 557249842 /nfs/dbraw/zinc/24/98/42/557249842.db2.gz NFLAKQAYRUXFKQ-QFIPXVFZSA-N 1 2 430.512 2.417 40 0 IEABLO CCC[C@H](c1nnnn1CCOC)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000057674959 557253713 /nfs/dbraw/zinc/25/37/13/557253713.db2.gz CKSANASIVDEPPX-HXUWFJFHSA-N 1 2 428.537 2.195 40 0 IEABLO CCC[C@H](c1nnnn1CCOC)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000057674959 557253716 /nfs/dbraw/zinc/25/37/16/557253716.db2.gz CKSANASIVDEPPX-HXUWFJFHSA-N 1 2 428.537 2.195 40 0 IEABLO CCC[C@@H](c1nnnn1CCOC)[N@H+](CCCO)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057647192 557256339 /nfs/dbraw/zinc/25/63/39/557256339.db2.gz JAJCZKVGILIGMS-FQEVSTJZSA-N 1 2 428.537 2.195 40 0 IEABLO CCC[C@@H](c1nnnn1CCOC)[N@@H+](CCCO)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000057647192 557256343 /nfs/dbraw/zinc/25/63/43/557256343.db2.gz JAJCZKVGILIGMS-FQEVSTJZSA-N 1 2 428.537 2.195 40 0 IEABLO COc1ccc(OC)c([C@H](c2nnnn2C2CCCCC2)[NH+]2CCC(C(N)=O)CC2)c1 ZINC000057669541 557256601 /nfs/dbraw/zinc/25/66/01/557256601.db2.gz SDKTYSRTVFUKAC-HXUWFJFHSA-N 1 2 428.537 2.482 40 0 IEABLO Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCC[NH+]1CCN(C)CC1 ZINC000022822214 557271120 /nfs/dbraw/zinc/27/11/20/557271120.db2.gz OXUMXEKHHGLALM-UHFFFAOYSA-N 1 2 430.574 2.163 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2Cl)CC1 ZINC000220008719 557276837 /nfs/dbraw/zinc/27/68/37/557276837.db2.gz JFNSOAOSBALLBE-UHFFFAOYSA-N 1 2 437.905 2.257 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)OCO4)c2)CC1 ZINC000220010363 557277141 /nfs/dbraw/zinc/27/71/41/557277141.db2.gz ITSINKSUVBBODU-UHFFFAOYSA-N 1 2 437.905 2.257 40 0 IEABLO COc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)C2=O)cc1 ZINC000102405573 557301556 /nfs/dbraw/zinc/30/15/56/557301556.db2.gz WTNIDTAHQKVOAE-LJQANCHMSA-N 1 2 432.484 2.387 40 0 IEABLO COc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)C2=O)cc1 ZINC000102405573 557301557 /nfs/dbraw/zinc/30/15/57/557301557.db2.gz WTNIDTAHQKVOAE-LJQANCHMSA-N 1 2 432.484 2.387 40 0 IEABLO COc1ccccc1[C@@H](C)NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000222892865 557399614 /nfs/dbraw/zinc/39/96/14/557399614.db2.gz FPHFFBTXDRGYEN-QGZVFWFLSA-N 1 2 431.558 2.263 40 0 IEABLO Cc1ccc2cc(CN(CC[NH+]3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 ZINC000026100365 557437875 /nfs/dbraw/zinc/43/78/75/557437875.db2.gz WIWBTWYZTLFWAQ-HXUWFJFHSA-N 1 2 444.601 2.024 40 0 IEABLO COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223177177 557441938 /nfs/dbraw/zinc/44/19/38/557441938.db2.gz LBAMVERFQWLTJL-NHCUHLMSSA-N 1 2 429.590 2.224 40 0 IEABLO COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223177806 557441956 /nfs/dbraw/zinc/44/19/56/557441956.db2.gz LBAMVERFQWLTJL-SFTDATJTSA-N 1 2 429.590 2.224 40 0 IEABLO COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1 ZINC000223177730 557442006 /nfs/dbraw/zinc/44/20/06/557442006.db2.gz LBAMVERFQWLTJL-LEWJYISDSA-N 1 2 429.590 2.224 40 0 IEABLO O=C(Nc1nnc(S(=O)(=O)NCCCn2cc[nH+]c2)s1)c1ccccc1Cl ZINC000223344492 557460908 /nfs/dbraw/zinc/46/09/08/557460908.db2.gz MJRZIRZIESRFRV-UHFFFAOYSA-N 1 2 426.911 2.009 40 0 IEABLO CC(C)C[C@@H](c1nnnn1C[C@H]1CCCO1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019446841 557499353 /nfs/dbraw/zinc/49/93/53/557499353.db2.gz GSFAYDRYMNISSC-UXHICEINSA-N 1 2 442.564 2.486 40 0 IEABLO COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCn1cc[nH+]c1 ZINC000223700537 557503627 /nfs/dbraw/zinc/50/36/27/557503627.db2.gz FBBBMRGKRVKZKA-UHFFFAOYSA-N 1 2 434.562 2.205 40 0 IEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2CCCC2)cc(N2CCCCCC2)n1 ZINC000225903305 557789607 /nfs/dbraw/zinc/78/96/07/557789607.db2.gz FWNSBDTYYWZHFW-UHFFFAOYSA-N 1 2 433.626 2.076 40 0 IEABLO CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NCC[NH+]3CCOCC3)n2)CC1 ZINC000225905495 557790155 /nfs/dbraw/zinc/79/01/55/557790155.db2.gz NNWUVRQVSVNWGA-UHFFFAOYSA-N 1 2 432.516 2.350 40 0 IEABLO C[NH+]1CCN([C@H]2CC[N@H+](Cc3cc(C(C)(C)C)ccc3OCC(=O)[O-])CC[C@@H]2O)CC1 ZINC000257201960 568666189 /nfs/dbraw/zinc/66/61/89/568666189.db2.gz AJUUNWUUDNHIFS-SFTDATJTSA-N 1 2 433.593 2.020 40 0 IEABLO Cc1[nH]c2ccc(NC(=O)C[C@H]3CCCN(C(=O)CCN4C(=O)CCCC4=O)C3)cc2[nH+]1 ZINC000257219678 568674454 /nfs/dbraw/zinc/67/44/54/568674454.db2.gz DHQLRCHNOZQLCM-MRXNPFEDSA-N 1 2 439.516 2.368 40 0 IEABLO CC(=O)Nc1ccc(NC(=O)C[N@@H+]2CCC[C@](C(N)=O)(c3ccccn3)C2)c(Cl)c1 ZINC000257269510 568697313 /nfs/dbraw/zinc/69/73/13/568697313.db2.gz MQHMEEFGHVFPHP-OAQYLSRUSA-N 1 2 429.908 2.151 40 0 IEABLO CC(=O)Nc1ccc(NC(=O)C[N@H+]2CCC[C@](C(N)=O)(c3ccccn3)C2)c(Cl)c1 ZINC000257269510 568697315 /nfs/dbraw/zinc/69/73/15/568697315.db2.gz MQHMEEFGHVFPHP-OAQYLSRUSA-N 1 2 429.908 2.151 40 0 IEABLO Cc1nc(NC(=O)C[N@@H+]2CCC[C@](O)(COc3ccccc3)CC2)sc1C(=O)N(C)C ZINC000257270429 568697729 /nfs/dbraw/zinc/69/77/29/568697729.db2.gz MUEMFYQDJNZALV-JOCHJYFZSA-N 1 2 446.573 2.388 40 0 IEABLO Cc1nc(NC(=O)C[N@H+]2CCC[C@](O)(COc3ccccc3)CC2)sc1C(=O)N(C)C ZINC000257270429 568697733 /nfs/dbraw/zinc/69/77/33/568697733.db2.gz MUEMFYQDJNZALV-JOCHJYFZSA-N 1 2 446.573 2.388 40 0 IEABLO CNc1nc([C@@H]2CCN(C(=O)CCN(C)c3ccccc3OC)C2)nc2c1C[N@H+](C)CC2 ZINC000257279414 568702015 /nfs/dbraw/zinc/70/20/15/568702015.db2.gz OGLYWHAVZKFRAS-QGZVFWFLSA-N 1 2 438.576 2.357 40 0 IEABLO CNc1nc([C@@H]2CCN(C(=O)CCN(C)c3ccccc3OC)C2)nc2c1C[N@@H+](C)CC2 ZINC000257279414 568702016 /nfs/dbraw/zinc/70/20/16/568702016.db2.gz OGLYWHAVZKFRAS-QGZVFWFLSA-N 1 2 438.576 2.357 40 0 IEABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N[C@H]1CCC[C@H](n2cnc3c2ncnc3N)[C@H]1O ZINC000257297376 568710202 /nfs/dbraw/zinc/71/02/02/568710202.db2.gz RGZDCZIRTXWKAT-MDKPJZGXSA-N 1 2 448.531 2.118 40 0 IEABLO O=C(c1cccc(OCCN2CCCC2=O)c1)N1C[C@H](O)[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257342193 568729466 /nfs/dbraw/zinc/72/94/66/568729466.db2.gz ZNMQUMVRDWIQQL-IRLDBZIGSA-N 1 2 448.523 2.011 40 0 IEABLO CC(C)n1c[nH+]c([C@@H]2CN(C(=O)c3ccn(C)n3)C[C@@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306129357 568765642 /nfs/dbraw/zinc/76/56/42/568765642.db2.gz IBHADMZXZRCPNH-CYFREDJKSA-N 1 2 447.543 2.251 40 0 IEABLO COCC(=O)N1C[C@H](c2cn(C(C)C)c[nH+]2)[C@]2(CCN(Cc3csc(C)n3)C2=O)C1 ZINC000306129312 568765678 /nfs/dbraw/zinc/76/56/78/568765678.db2.gz IALMERZZOMSVRM-UTKZUKDTSA-N 1 2 431.562 2.220 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@@H+](Cc3ccsc3)C[C@H]2N1Cc1ccccn1 ZINC000306130739 568766362 /nfs/dbraw/zinc/76/63/62/568766362.db2.gz JOHGAYLQFUWRTM-QZTJIDSGSA-N 1 2 428.539 2.374 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@H+](Cc3ccsc3)C[C@H]2N1Cc1ccccn1 ZINC000306130739 568766364 /nfs/dbraw/zinc/76/63/64/568766364.db2.gz JOHGAYLQFUWRTM-QZTJIDSGSA-N 1 2 428.539 2.374 40 0 IEABLO O=C(NCC[NH+]1CCOCC1)c1nc([C@H]2CCCN2C(=O)c2ccccc2)n2ccccc12 ZINC000306131844 568766973 /nfs/dbraw/zinc/76/69/73/568766973.db2.gz KQSNCQKVSMOFSD-OAQYLSRUSA-N 1 2 447.539 2.374 40 0 IEABLO Cc1nc(C[NH+]2CCC3(CCn4c3nc(=O)c3c4CCN(C(=O)C4CC4)C3)CC2)cs1 ZINC000306138229 568770481 /nfs/dbraw/zinc/77/04/81/568770481.db2.gz RSTJMPCUTGCTHH-UHFFFAOYSA-N 1 2 439.585 2.240 40 0 IEABLO O=C([O-])CNc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329064753 568810683 /nfs/dbraw/zinc/81/06/83/568810683.db2.gz XNAJNVMAGDFTFT-UHFFFAOYSA-N 1 2 439.438 2.184 40 0 IEABLO COc1cc(C[N@H+]2Cc3cn(C)nc3[C@@H](C(=O)N3CCOCC3)C2)ccc1OC(C)C ZINC000019701467 569231545 /nfs/dbraw/zinc/23/15/45/569231545.db2.gz KTHXHBNRKZCJKQ-IBGZPJMESA-N 1 2 428.533 2.174 40 0 IEABLO COc1cc(C[N@@H+]2Cc3cn(C)nc3[C@@H](C(=O)N3CCOCC3)C2)ccc1OC(C)C ZINC000019701467 569231547 /nfs/dbraw/zinc/23/15/47/569231547.db2.gz KTHXHBNRKZCJKQ-IBGZPJMESA-N 1 2 428.533 2.174 40 0 IEABLO Cc1nn2c(nccc2[C@@H]2CN(C(=O)c3ccc(F)cc3)CCO2)c1C[NH+]1CCOCC1 ZINC000019707706 569234403 /nfs/dbraw/zinc/23/44/03/569234403.db2.gz GXQNDCMMDALCBM-NRFANRHFSA-N 1 2 439.491 2.223 40 0 IEABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccs3)cc2)[C@H]1CO ZINC000072321502 291337260 /nfs/dbraw/zinc/33/72/60/291337260.db2.gz JJMFZZUWSRZWOR-OXQOHEQNSA-N 1 2 426.498 2.195 40 0 biogenic,in-vitro IEABLO CN(C)C(=O)c1cc([C@@H]2CN(C(=O)C[N@H+](C)Cc3ccccn3)CCO2)nc2ccccc21 ZINC000019762547 193915578 /nfs/dbraw/zinc/91/55/78/193915578.db2.gz YRAMFWBNOCBFIK-QHCPKHFHSA-N 1 2 447.539 2.364 40 0 IEABLO CN(C)C(=O)c1cc([C@@H]2CN(C(=O)C[N@@H+](C)Cc3ccccn3)CCO2)nc2ccccc21 ZINC000019762547 193915583 /nfs/dbraw/zinc/91/55/83/193915583.db2.gz YRAMFWBNOCBFIK-QHCPKHFHSA-N 1 2 447.539 2.364 40 0 IEABLO COc1ccc(CNC(=O)c2cnc(C)nc2[C@@H]2CCCC[N@@H+]2CC(=O)N2CCC2)cc1 ZINC000072345665 524067916 /nfs/dbraw/zinc/06/79/16/524067916.db2.gz AZELPFYGJVHREC-NRFANRHFSA-N 1 2 437.544 2.483 40 0 IEABLO COc1ccc(CNC(=O)c2cnc(C)nc2[C@@H]2CCCC[N@H+]2CC(=O)N2CCC2)cc1 ZINC000072345665 524067918 /nfs/dbraw/zinc/06/79/18/524067918.db2.gz AZELPFYGJVHREC-NRFANRHFSA-N 1 2 437.544 2.483 40 0 IEABLO Cc1ccc(C)c(N(CC(=O)NCc2ccccc2-n2cc[nH+]c2)S(=O)(=O)N(C)C)c1 ZINC000020460535 524117728 /nfs/dbraw/zinc/11/77/28/524117728.db2.gz BKOOORHFGNRNRF-UHFFFAOYSA-N 1 2 441.557 2.418 40 0 IEABLO COc1ccc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1C(=O)NC(C)C ZINC000020453475 525066412 /nfs/dbraw/zinc/06/64/12/525066412.db2.gz HHJNEIMCIZDKSR-UHFFFAOYSA-N 1 2 428.514 2.498 40 0 IEABLO Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000022485723 525523876 /nfs/dbraw/zinc/52/38/76/525523876.db2.gz SVSNFYWJYQZKLC-ONGXEEELSA-N 1 2 427.265 2.371 40 0 IEABLO O=C(NCCCn1cc[nH+]c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000022247124 526290450 /nfs/dbraw/zinc/29/04/50/526290450.db2.gz CVKGULNUXUQUSS-FQEVSTJZSA-N 1 2 430.505 2.118 40 0 IEABLO CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCn3cc[nH+]c3)C2)cc1C ZINC000408587834 555938198 /nfs/dbraw/zinc/93/81/98/555938198.db2.gz CJZPDZNCPCJZGH-GOSISDBHSA-N 1 2 434.562 2.197 40 0 IEABLO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)c1ccc(C)cc1 ZINC000408586682 555939149 /nfs/dbraw/zinc/93/91/49/555939149.db2.gz AXNKKOPRZRAKGN-UHFFFAOYSA-N 1 2 447.557 2.257 40 0 IEABLO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)cc2)cc1 ZINC000408589411 555940496 /nfs/dbraw/zinc/94/04/96/555940496.db2.gz FMSOXIYHVDICFF-UHFFFAOYSA-N 1 2 444.513 2.278 40 0 IEABLO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)c1ccccc1C ZINC000408589039 555942503 /nfs/dbraw/zinc/94/25/03/555942503.db2.gz DLAUVCXAXUCZLP-UHFFFAOYSA-N 1 2 447.557 2.257 40 0 IEABLO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCn3cc[nH+]c3)C2)cc1Cl ZINC000408591008 555951127 /nfs/dbraw/zinc/95/11/27/555951127.db2.gz IJJJMMQNPBEYCW-OAHLLOKOSA-N 1 2 440.953 2.152 40 0 IEABLO C[C@@H](Oc1ccc(S(=O)(=O)NCCCn2cc[nH+]c2)cc1)C(=O)NC1CCCCC1 ZINC000408604300 555974737 /nfs/dbraw/zinc/97/47/37/555974737.db2.gz LWGDJIFIQMAPKC-QGZVFWFLSA-N 1 2 434.562 2.468 40 0 IEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1F ZINC000408625627 555996216 /nfs/dbraw/zinc/99/62/16/555996216.db2.gz VSTYPPLHYARVDR-JXMROGBWSA-N 1 2 431.533 2.449 40 0 IEABLO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1C(=O)N1CCCC1 ZINC000408693335 556093932 /nfs/dbraw/zinc/09/39/32/556093932.db2.gz ORFJULCYJAYPBX-UHFFFAOYSA-N 1 2 443.569 2.438 40 0 IEABLO CCCCN1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cc(Br)ccc4NC3=O)[C@@H]2C1=O ZINC000008994380 556239499 /nfs/dbraw/zinc/23/94/99/556239499.db2.gz BXVDQRDBKKLZOL-NARAOEGZSA-N 1 2 432.318 2.476 40 0 IEABLO CCCCN1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4cc(Br)ccc4NC3=O)[C@@H]2C1=O ZINC000008994380 556239502 /nfs/dbraw/zinc/23/95/02/556239502.db2.gz BXVDQRDBKKLZOL-NARAOEGZSA-N 1 2 432.318 2.476 40 0 IEABLO CN1[C@@H]2CC[N@H+](Cc3cccs3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccc(F)cc1 ZINC000022922814 556341513 /nfs/dbraw/zinc/34/15/13/556341513.db2.gz FXOZQFPDWBMSAO-DWLFOUALSA-N 1 2 444.576 2.357 40 0 biogenic,in-vitro IEABLO CN1[C@@H]2CC[N@@H+](Cc3cccs3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccc(F)cc1 ZINC000022922814 556341514 /nfs/dbraw/zinc/34/15/14/556341514.db2.gz FXOZQFPDWBMSAO-DWLFOUALSA-N 1 2 444.576 2.357 40 0 biogenic,in-vitro IEABLO COc1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(N(C)S(C)(=O)=O)cc1OC ZINC000013582683 556528374 /nfs/dbraw/zinc/52/83/74/556528374.db2.gz GNHKMZAYEOBTFY-UHFFFAOYSA-N 1 2 447.557 2.058 40 0 IEABLO Cc1cc(N2CCOCC2)nc(SC(C(=O)N2CCCCC2)C(=O)N2CCCCC2)[nH+]1 ZINC000016283714 556596989 /nfs/dbraw/zinc/59/69/89/556596989.db2.gz GKLUDPKXRXRRGJ-UHFFFAOYSA-N 1 2 447.605 2.107 40 0 IEABLO CC(=O)N1CCN(C(=O)c2cccc(OCC[NH+]3CCOCC3)c2)C[C@H]1c1ccccc1 ZINC000257231556 556709404 /nfs/dbraw/zinc/70/94/04/556709404.db2.gz GHGCKNIVDURWOK-DEOSSOPVSA-N 1 2 437.540 2.443 40 0 IEABLO Cc1c([C@@H](O)C[NH+]2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c2ccccc2n1C ZINC000019581814 556819889 /nfs/dbraw/zinc/81/98/89/556819889.db2.gz KLRNTBPNHMBFPQ-NRFANRHFSA-N 1 2 434.606 2.114 40 0 IEABLO CC[C@@H](c1nnnn1CCOC)[N@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000004847490 556823747 /nfs/dbraw/zinc/82/37/47/556823747.db2.gz JGRQFFNFCMDQCU-FQEVSTJZSA-N 1 2 428.537 2.114 40 0 IEABLO CC[C@@H](c1nnnn1CCOC)[N@@H+](CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000004847490 556823751 /nfs/dbraw/zinc/82/37/51/556823751.db2.gz JGRQFFNFCMDQCU-FQEVSTJZSA-N 1 2 428.537 2.114 40 0 IEABLO COc1c(C)c2c(c3c1CC[C@](C)(CCC(=O)OCC[NH+]1CCOCC1)O3)C(=O)OC2 ZINC000067665234 556845735 /nfs/dbraw/zinc/84/57/35/556845735.db2.gz QDIMPRIPGJUFLH-HSZRJFAPSA-N 1 2 433.501 2.413 40 0 in-vitro IEABLO C[NH+]1CCN(C(=O)c2ccc(C3CCN(C(=O)COc4ccccc4F)CC3)nc2)CC1 ZINC000019705770 556863060 /nfs/dbraw/zinc/86/30/60/556863060.db2.gz JTRFZBCSIKHNIA-UHFFFAOYSA-N 1 2 440.519 2.393 40 0 IEABLO Cc1nc(CC(=O)N2CCC(c3ccc(C(=O)N4CC[NH+](C)CC4)cn3)CC2)cs1 ZINC000019705870 556863220 /nfs/dbraw/zinc/86/32/20/556863220.db2.gz MVZWUMKLIFHDKN-UHFFFAOYSA-N 1 2 427.574 2.183 40 0 IEABLO C[NH+]1CCN(C(=O)c2ccc([C@@H]3CCCN3C(=O)COc3ccccc3F)nc2)CC1 ZINC000019708173 556868303 /nfs/dbraw/zinc/86/83/03/556868303.db2.gz IOQQBRQHDHJRMU-FQEVSTJZSA-N 1 2 426.492 2.351 40 0 IEABLO Cc1noc(C)c1CC(=O)N1CCC(c2ccc(C(=O)N3CC[NH+](C)CC3)cn2)CC1 ZINC000019708281 556868641 /nfs/dbraw/zinc/86/86/41/556868641.db2.gz YUIPWPQRVKLBLV-UHFFFAOYSA-N 1 2 425.533 2.023 40 0 IEABLO CC(=O)N(C)Cc1cc(N(C)C)nc([C@H]2CCC[N@H+](CC(=O)Nc3ccccc3F)C2)n1 ZINC000019709570 556870926 /nfs/dbraw/zinc/87/09/26/556870926.db2.gz FPCKNMAUPGCTBC-KRWDZBQOSA-N 1 2 442.539 2.478 40 0 IEABLO CC(=O)N(C)Cc1cc(N(C)C)nc([C@H]2CCC[N@@H+](CC(=O)Nc3ccccc3F)C2)n1 ZINC000019709570 556870930 /nfs/dbraw/zinc/87/09/30/556870930.db2.gz FPCKNMAUPGCTBC-KRWDZBQOSA-N 1 2 442.539 2.478 40 0 IEABLO COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nc3c(c(N(C)C)n2)C[N@H+](C)CC3)cc1 ZINC000019710436 556873219 /nfs/dbraw/zinc/87/32/19/556873219.db2.gz JGDIDNLJRFKYDW-FQEVSTJZSA-N 1 2 445.589 2.455 40 0 IEABLO COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nc3c(c(N(C)C)n2)C[N@@H+](C)CC3)cc1 ZINC000019710436 556873222 /nfs/dbraw/zinc/87/32/22/556873222.db2.gz JGDIDNLJRFKYDW-FQEVSTJZSA-N 1 2 445.589 2.455 40 0 IEABLO CN(C(=O)Cn1cccc(C(=O)N[C@@H](c2[nH+]ccn2C)C2CC2)c1=O)C1CCCCC1 ZINC000019750042 556894154 /nfs/dbraw/zinc/89/41/54/556894154.db2.gz MUYGXLGHJVKMAH-HXUWFJFHSA-N 1 2 425.533 2.254 40 0 IEABLO Cc1nc([C@H]2CCCN2C(=O)c2ccc(C[NH+]3CCOCC3)cc2)ncc1C(=O)N(C)C ZINC000019756009 556899539 /nfs/dbraw/zinc/89/95/39/556899539.db2.gz XMUIOZCIQHAMEA-OAQYLSRUSA-N 1 2 437.544 2.296 40 0 IEABLO O=C(CN1CC[C@@]2(CC(=O)c3cc(Cl)ccc3O2)CCC1=O)NCCn1cc[nH+]c1 ZINC000072327689 556904775 /nfs/dbraw/zinc/90/47/75/556904775.db2.gz WWYUYXSVAZWNGD-OAQYLSRUSA-N 1 2 430.892 2.069 40 0 IEABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N2 ZINC000019819965 556923318 /nfs/dbraw/zinc/92/33/18/556923318.db2.gz GISCKUNPOXDHCD-JTQLQIEISA-N 1 2 437.287 2.267 40 0 IEABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)Nc1cc(Cl)ccc1Cl)CC(=O)N2 ZINC000019819947 556923368 /nfs/dbraw/zinc/92/33/68/556923368.db2.gz OWWCRDLWSSAUKI-SNVBAGLBSA-N 1 2 437.287 2.267 40 0 IEABLO O=C(NCC[NH+]1CCN(Cc2c(F)cccc2Cl)CC1)C(=O)NCc1ccccc1 ZINC000019831489 556926707 /nfs/dbraw/zinc/92/67/07/556926707.db2.gz YXVMTBVUKJZPRM-UHFFFAOYSA-N 1 2 432.927 2.029 40 0 IEABLO CS(=O)(=O)c1snnc1C1CC[NH+](Cc2cn(CCC(N)=O)c3ccccc23)CC1 ZINC000072392486 556963512 /nfs/dbraw/zinc/96/35/12/556963512.db2.gz VCAGMAFFTHUUNN-UHFFFAOYSA-N 1 2 447.586 2.151 40 0 IEABLO O=C(C1CCC1)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCOCC2)CC4)C1 ZINC000100233644 557250399 /nfs/dbraw/zinc/25/03/99/557250399.db2.gz PYZVGHFQLBMLNN-QGZVFWFLSA-N 1 2 439.560 2.478 40 0 IEABLO O=C(C1CCC1)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCOCC2)CC4)C1 ZINC000100233644 557250403 /nfs/dbraw/zinc/25/04/03/557250403.db2.gz PYZVGHFQLBMLNN-QGZVFWFLSA-N 1 2 439.560 2.478 40 0 IEABLO Cc1cccc(C)c1N(Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1)S(C)(=O)=O ZINC000222385448 557337273 /nfs/dbraw/zinc/33/72/73/557337273.db2.gz MVLGXWBYGWYKJU-UHFFFAOYSA-N 1 2 445.585 2.332 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCSC3CCCC3)cc2)CC1 ZINC000222877493 557396898 /nfs/dbraw/zinc/39/68/98/557396898.db2.gz VDMKJPQCDWSSJR-UHFFFAOYSA-N 1 2 425.620 2.169 40 0 IEABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 ZINC000222930707 557404512 /nfs/dbraw/zinc/40/45/12/557404512.db2.gz DYFQAHFIBNIWNX-IBGZPJMESA-N 1 2 443.519 2.070 40 0 IEABLO COc1ccc(CN(C(C)=O)[C@@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000223543964 557483669 /nfs/dbraw/zinc/48/36/69/557483669.db2.gz DDAGGMGATYRNMM-HSZRJFAPSA-N 1 2 425.529 2.233 40 0 IEABLO COCCn1nnnc1[C@H](c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000019593960 557506155 /nfs/dbraw/zinc/50/61/55/557506155.db2.gz PSVAFMWDVXVGPT-QFIPXVFZSA-N 1 2 440.523 2.374 40 0 IEABLO CC(C)Sc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000224799324 557652451 /nfs/dbraw/zinc/65/24/51/557652451.db2.gz HXBFPNSKOCFJJA-UHFFFAOYSA-N 1 2 441.604 2.227 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCC4)cc3)c2)CC1 ZINC000224928814 557668005 /nfs/dbraw/zinc/66/80/05/557668005.db2.gz MFGYWVWYCATEKH-UHFFFAOYSA-N 1 2 428.558 2.475 40 0 IEABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCSC1CCCC1 ZINC000225762944 557774221 /nfs/dbraw/zinc/77/42/21/557774221.db2.gz SHTPOVSFYZSHEL-UHFFFAOYSA-N 1 2 425.620 2.337 40 0 IEABLO CN(c1cccc(NC(=S)NCc2ccccc2C[NH+]2CCOCC2)c1)S(C)(=O)=O ZINC000225778105 557776455 /nfs/dbraw/zinc/77/64/55/557776455.db2.gz XYVALGJLZQSVTG-UHFFFAOYSA-N 1 2 448.614 2.401 40 0 IEABLO C[C@H]1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225905533 557790197 /nfs/dbraw/zinc/79/01/97/557790197.db2.gz KDFUQPDIKDIZCQ-ZDUSSCGKSA-N 1 2 432.516 2.350 40 0 IEABLO COc1ccc(OC)c([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c1 ZINC000095232860 557836956 /nfs/dbraw/zinc/83/69/56/557836956.db2.gz JRZNPKKCBNAVPD-NRFANRHFSA-N 1 2 436.516 2.025 40 0 IEABLO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@H+](Cc3ccccc3)C[C@@H]2C(N)=O)cn1 ZINC000257261819 568694092 /nfs/dbraw/zinc/69/40/92/568694092.db2.gz LIXIWITVPPLSQG-OAQYLSRUSA-N 1 2 431.496 2.389 40 0 IEABLO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@@H+](Cc3ccccc3)C[C@@H]2C(N)=O)cn1 ZINC000257261819 568694094 /nfs/dbraw/zinc/69/40/94/568694094.db2.gz LIXIWITVPPLSQG-OAQYLSRUSA-N 1 2 431.496 2.389 40 0 IEABLO CNC(=O)c1cccc([C@H]2C[N@H+](Cc3ccnc(N4CCCCC4)n3)CCN2C(C)=O)c1 ZINC000257283303 568703530 /nfs/dbraw/zinc/70/35/30/568703530.db2.gz OXSFYXLAMUGUNN-JOCHJYFZSA-N 1 2 436.560 2.232 40 0 IEABLO CNC(=O)c1cccc([C@H]2C[N@@H+](Cc3ccnc(N4CCCCC4)n3)CCN2C(C)=O)c1 ZINC000257283303 568703532 /nfs/dbraw/zinc/70/35/32/568703532.db2.gz OXSFYXLAMUGUNN-JOCHJYFZSA-N 1 2 436.560 2.232 40 0 IEABLO O=C(N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)c1cnco1 ZINC000257292794 568707923 /nfs/dbraw/zinc/70/79/23/568707923.db2.gz QMYVUSHJPYJAGM-HTDNTCHWSA-N 1 2 448.523 2.176 40 0 IEABLO CN(C)c1cncc([C@@H]2CCCN2C(=O)c2ccccc2OCC[NH+]2CCOCC2)n1 ZINC000257301458 568711967 /nfs/dbraw/zinc/71/19/67/568711967.db2.gz RYNHCEGOUPXSAA-FQEVSTJZSA-N 1 2 425.533 2.231 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@@H+](Cc3ccccc3F)C[C@@H]2N1Cc1ccccn1 ZINC000306123093 568762555 /nfs/dbraw/zinc/76/25/55/568762555.db2.gz AEIBJVAPAXNISL-VQTJNVASSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@H+](Cc3ccccc3F)C[C@@H]2N1Cc1ccccn1 ZINC000306123093 568762556 /nfs/dbraw/zinc/76/25/56/568762556.db2.gz AEIBJVAPAXNISL-VQTJNVASSA-N 1 2 440.500 2.452 40 0 IEABLO Cc1ncsc1C[N@H+]1C[C@@H]2[C@H](C1)Oc1ncccc1S(=O)(=O)N2Cc1ccccn1 ZINC000306127460 568764728 /nfs/dbraw/zinc/76/47/28/568764728.db2.gz FZAVKKYGAIBWBO-SJORKVTESA-N 1 2 443.554 2.078 40 0 IEABLO Cc1ncsc1C[N@@H+]1C[C@@H]2[C@H](C1)Oc1ncccc1S(=O)(=O)N2Cc1ccccn1 ZINC000306127460 568764729 /nfs/dbraw/zinc/76/47/29/568764729.db2.gz FZAVKKYGAIBWBO-SJORKVTESA-N 1 2 443.554 2.078 40 0 IEABLO COc1cccc(CC(=O)N2CC[C@@H](c3ccnc4c(C[NH+]5CCOCC5)c(C)nn43)C2)c1 ZINC000019707608 569234397 /nfs/dbraw/zinc/23/43/97/569234397.db2.gz GEOHTBLMFYNJCO-HXUWFJFHSA-N 1 2 449.555 2.437 40 0 IEABLO Cc1nn2c(nccc2[C@H]2CN(C(=O)c3ccc(F)cc3)CCO2)c1C[NH+]1CCOCC1 ZINC000019707707 569234488 /nfs/dbraw/zinc/23/44/88/569234488.db2.gz GXQNDCMMDALCBM-OAQYLSRUSA-N 1 2 439.491 2.223 40 0 IEABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)NCc3ccccc3)cc2)[C@H]1CO ZINC000072321481 291337269 /nfs/dbraw/zinc/33/72/69/291337269.db2.gz KSKWENWHASHCRI-NFBKMPQASA-N 1 2 449.511 2.203 40 0 biogenic,in-vitro IEABLO CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NCCCn1cc[nH+]c1 ZINC000022249023 520782826 /nfs/dbraw/zinc/78/28/26/520782826.db2.gz BGDAUJNTJZXSJA-UHFFFAOYSA-N 1 2 428.942 2.152 40 0 IEABLO C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408591502 555951891 /nfs/dbraw/zinc/95/18/91/555951891.db2.gz JFXYARCSOKGOMW-MOTZXUDYSA-N 1 2 431.533 2.350 40 0 IEABLO COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCCn2cc[nH+]c2)CC1 ZINC000408594914 555961376 /nfs/dbraw/zinc/96/13/76/555961376.db2.gz RDNVBIUQYOKCGT-UHFFFAOYSA-N 1 2 440.953 2.152 40 0 IEABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCC[NH+]3CCOCC3)ccc2C)c1C ZINC000408615505 555986502 /nfs/dbraw/zinc/98/65/02/555986502.db2.gz BCOFGPHYVYNXIH-UHFFFAOYSA-N 1 2 431.558 2.475 40 0 IEABLO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCC[NH+]3CCOCC3)ccc2C)c1 ZINC000408615764 555986774 /nfs/dbraw/zinc/98/67/74/555986774.db2.gz RWJCSBWTICAMGR-UHFFFAOYSA-N 1 2 431.558 2.475 40 0 IEABLO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2cccc(C)c2C)cc1 ZINC000408622253 555991159 /nfs/dbraw/zinc/99/11/59/555991159.db2.gz VISNDVBDBZPVGL-UHFFFAOYSA-N 1 2 445.585 2.256 40 0 IEABLO CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)c(Cl)c1 ZINC000408635401 556012739 /nfs/dbraw/zinc/01/27/39/556012739.db2.gz ALRYWRKQJIGJIG-UHFFFAOYSA-N 1 2 428.942 2.200 40 0 IEABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013879220 556325112 /nfs/dbraw/zinc/32/51/12/556325112.db2.gz RBAYRKPIKNRBGG-VQTJNVASSA-N 1 2 440.548 2.338 40 0 IEABLO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000013879220 556325115 /nfs/dbraw/zinc/32/51/15/556325115.db2.gz RBAYRKPIKNRBGG-VQTJNVASSA-N 1 2 440.548 2.338 40 0 IEABLO CCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000014908962 556458350 /nfs/dbraw/zinc/45/83/50/556458350.db2.gz NMTXSJAAPZXGBE-UHFFFAOYSA-N 1 2 431.514 2.052 40 0 IEABLO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)N4CCCCC4)CC3)C2=O)cc1 ZINC000015321544 556520743 /nfs/dbraw/zinc/52/07/43/556520743.db2.gz AKBZNUZONBETCG-HXUWFJFHSA-N 1 2 441.528 2.220 40 0 IEABLO Cc1cc(N2CCN(CC(=O)N3CCC[C@H](c4csnn4)C3)CC2)nc(C(C)C)[nH+]1 ZINC000019117551 556700294 /nfs/dbraw/zinc/70/02/94/556700294.db2.gz GZWJIWOCNORIQG-KRWDZBQOSA-N 1 2 429.594 2.288 40 0 IEABLO Cn1cc([C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21 ZINC000019290374 556730609 /nfs/dbraw/zinc/73/06/09/556730609.db2.gz ASOHYQMFEMFZPY-NRFANRHFSA-N 1 2 435.496 2.496 40 0 IEABLO COc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c(OC)c1 ZINC000001347625 556780204 /nfs/dbraw/zinc/78/02/04/556780204.db2.gz CRGIESYQWIPGCW-NRFANRHFSA-N 1 2 436.516 2.025 40 0 IEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c([C@@H]4CCN(C(=O)[C@@H]5CCCO5)C4)nc3C2)cc1 ZINC000019555630 556798721 /nfs/dbraw/zinc/79/87/21/556798721.db2.gz OALOIAZRVIPDJN-UTKZUKDTSA-N 1 2 438.528 2.244 40 0 IEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c([C@@H]4CCN(C(=O)[C@@H]5CCCO5)C4)nc3C2)cc1 ZINC000019555630 556798725 /nfs/dbraw/zinc/79/87/25/556798725.db2.gz OALOIAZRVIPDJN-UTKZUKDTSA-N 1 2 438.528 2.244 40 0 IEABLO CN(C)c1ncc2c(cc(C3CCN(C(=O)C[N@H+](C)Cc4cccnc4)CC3)[nH]c2=O)n1 ZINC000019585717 556822915 /nfs/dbraw/zinc/82/29/15/556822915.db2.gz HTWATHQREMHZRM-UHFFFAOYSA-N 1 2 435.532 2.029 40 0 IEABLO CN(C)c1ncc2c(cc(C3CCN(C(=O)C[N@@H+](C)Cc4cccnc4)CC3)[nH]c2=O)n1 ZINC000019585717 556822916 /nfs/dbraw/zinc/82/29/16/556822916.db2.gz HTWATHQREMHZRM-UHFFFAOYSA-N 1 2 435.532 2.029 40 0 IEABLO CNc1nc([C@H]2CCC[N@H+](CC(=O)Nc3ccc(F)cc3)C2)nc2c1CN(C(C)=O)CC2 ZINC000019710525 556873672 /nfs/dbraw/zinc/87/36/72/556873672.db2.gz YYDRJWHAOOSOSU-INIZCTEOSA-N 1 2 440.523 2.380 40 0 IEABLO CNc1nc([C@H]2CCC[N@@H+](CC(=O)Nc3ccc(F)cc3)C2)nc2c1CN(C(C)=O)CC2 ZINC000019710525 556873675 /nfs/dbraw/zinc/87/36/75/556873675.db2.gz YYDRJWHAOOSOSU-INIZCTEOSA-N 1 2 440.523 2.380 40 0 IEABLO CNc1nc(C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)nc2c1C[N@H+](C)CC2 ZINC000019711417 556876157 /nfs/dbraw/zinc/87/61/57/556876157.db2.gz IFLRXEBOLSHMOZ-UHFFFAOYSA-N 1 2 445.589 2.392 40 0 IEABLO CNc1nc(C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)nc2c1C[N@@H+](C)CC2 ZINC000019711417 556876159 /nfs/dbraw/zinc/87/61/59/556876159.db2.gz IFLRXEBOLSHMOZ-UHFFFAOYSA-N 1 2 445.589 2.392 40 0 IEABLO COc1ccccc1CNC(=O)c1cnc([C@@H]2CCC[N@@H+]2CC(=O)N2CCCC2)nc1C ZINC000072346293 556917846 /nfs/dbraw/zinc/91/78/46/556917846.db2.gz JMNWAGVHXZYEQV-FQEVSTJZSA-N 1 2 437.544 2.483 40 0 IEABLO COc1ccccc1CNC(=O)c1cnc([C@@H]2CCC[N@H+]2CC(=O)N2CCCC2)nc1C ZINC000072346293 556917847 /nfs/dbraw/zinc/91/78/47/556917847.db2.gz JMNWAGVHXZYEQV-FQEVSTJZSA-N 1 2 437.544 2.483 40 0 IEABLO COc1cc(C)ccc1OCC(=O)N1CCO[C@@H](c2ncncc2-c2cc[nH+]c(N)c2)C1 ZINC000072370854 556936840 /nfs/dbraw/zinc/93/68/40/556936840.db2.gz HGOCLPOUOLGHLV-HXUWFJFHSA-N 1 2 435.484 2.417 40 0 IEABLO CN(Cc1ncccn1)C(=O)[C@H]1C[N@H+](Cc2nc(C(F)(F)F)c[nH]2)CC12CCOCC2 ZINC000585101870 557035145 /nfs/dbraw/zinc/03/51/45/557035145.db2.gz HEGGFGQFNZSZKJ-CQSZACIVSA-N 1 2 438.454 2.106 40 0 IEABLO CN(Cc1ncccn1)C(=O)[C@H]1C[N@@H+](Cc2nc(C(F)(F)F)c[nH]2)CC12CCOCC2 ZINC000585101870 557035146 /nfs/dbraw/zinc/03/51/46/557035146.db2.gz HEGGFGQFNZSZKJ-CQSZACIVSA-N 1 2 438.454 2.106 40 0 IEABLO CS(=O)(=O)c1ccc(C[N@@H+]2CCOC[C@]3(CC(=O)N(Cc4ccccc4)C3)C2)cc1 ZINC000585103552 557037203 /nfs/dbraw/zinc/03/72/03/557037203.db2.gz DIPJPXHPMBVHLB-HSZRJFAPSA-N 1 2 428.554 2.341 40 0 IEABLO CS(=O)(=O)c1ccc(C[N@H+]2CCOC[C@]3(CC(=O)N(Cc4ccccc4)C3)C2)cc1 ZINC000585103552 557037205 /nfs/dbraw/zinc/03/72/05/557037205.db2.gz DIPJPXHPMBVHLB-HSZRJFAPSA-N 1 2 428.554 2.341 40 0 IEABLO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000023989598 557129868 /nfs/dbraw/zinc/12/98/68/557129868.db2.gz RRKBQFHMSJMNKB-UHFFFAOYSA-N 1 2 449.490 2.240 40 0 IEABLO Cc1ccc(C(=O)N2CCC[C@]3(C(=O)N4CCOCC4)CN(c4cccc[nH+]4)C[C@@H]3C2)o1 ZINC000096251485 557188926 /nfs/dbraw/zinc/18/89/26/557188926.db2.gz HZHCCBURLKAJAZ-CYFREDJKSA-N 1 2 438.528 2.201 40 0 IEABLO O=C(C[C@@]1(COc2ccc(F)cc2)C[N@H+](Cc2cccc(O)c2)CCO1)N1CCOCC1 ZINC000585271598 557213703 /nfs/dbraw/zinc/21/37/03/557213703.db2.gz AWPKZWCPBRPSKB-DEOSSOPVSA-N 1 2 444.503 2.430 40 0 IEABLO O=C(C[C@@]1(COc2ccc(F)cc2)C[N@@H+](Cc2cccc(O)c2)CCO1)N1CCOCC1 ZINC000585271598 557213706 /nfs/dbraw/zinc/21/37/06/557213706.db2.gz AWPKZWCPBRPSKB-DEOSSOPVSA-N 1 2 444.503 2.430 40 0 IEABLO CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)[NH+]1CCC(O)CC1 ZINC000057594508 557254108 /nfs/dbraw/zinc/25/41/08/557254108.db2.gz PWWAGAQIAUMKLI-LJQANCHMSA-N 1 2 426.521 2.214 40 0 IEABLO COCCn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013033265 557273213 /nfs/dbraw/zinc/27/32/13/557273213.db2.gz GTRWLOSRUPDQSC-UHFFFAOYSA-N 1 2 448.527 2.415 40 0 IEABLO COCCn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000013033265 557273217 /nfs/dbraw/zinc/27/32/17/557273217.db2.gz GTRWLOSRUPDQSC-UHFFFAOYSA-N 1 2 448.527 2.415 40 0 IEABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013496000 557326121 /nfs/dbraw/zinc/32/61/21/557326121.db2.gz JDYAUOCAFGPZME-FPOVZHCZSA-N 1 2 440.548 2.338 40 0 IEABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013496000 557326125 /nfs/dbraw/zinc/32/61/25/557326125.db2.gz JDYAUOCAFGPZME-FPOVZHCZSA-N 1 2 440.548 2.338 40 0 IEABLO CC(C)Oc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000113958946 557381966 /nfs/dbraw/zinc/38/19/66/557381966.db2.gz RPZHVIHMKCGLNC-UHFFFAOYSA-N 1 2 431.558 2.340 40 0 IEABLO COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222991290 557413155 /nfs/dbraw/zinc/41/31/55/557413155.db2.gz YQWJMBOPVDPUJG-FQEVSTJZSA-N 1 2 439.556 2.103 40 0 IEABLO COCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000019823601 557508202 /nfs/dbraw/zinc/50/82/02/557508202.db2.gz BUPHKJFSIOPULE-UHFFFAOYSA-N 1 2 446.617 2.190 40 0 IEABLO Cc1cccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)c1C ZINC000223952067 557533551 /nfs/dbraw/zinc/53/35/51/557533551.db2.gz OVGOGJOUFPNHSA-UHFFFAOYSA-N 1 2 445.585 2.189 40 0 IEABLO O=C(Nc1nnc(S(=O)(=O)NCCCn2cc[nH+]c2)s1)c1ccc(Cl)cc1 ZINC000223983637 557539130 /nfs/dbraw/zinc/53/91/30/557539130.db2.gz IUYNGONUJUFYHW-UHFFFAOYSA-N 1 2 426.911 2.009 40 0 IEABLO FC(F)(F)Oc1cccc(NC(=S)NCC[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000225218881 557701533 /nfs/dbraw/zinc/70/15/33/557701533.db2.gz UJXKKGOOWLYYEK-UHFFFAOYSA-N 1 2 426.468 2.484 40 0 IEABLO CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2Cl)s1 ZINC000225608955 557750996 /nfs/dbraw/zinc/75/09/96/557750996.db2.gz IUNYXIQHJOSKLW-UHFFFAOYSA-N 1 2 447.995 2.102 40 0 IEABLO Cc1cc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)ccc1F ZINC000225609446 557751091 /nfs/dbraw/zinc/75/10/91/557751091.db2.gz ZBVCFAMCGVRHIB-UHFFFAOYSA-N 1 2 441.550 2.179 40 0 IEABLO CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)s1 ZINC000225754741 557773472 /nfs/dbraw/zinc/77/34/72/557773472.db2.gz FGXZFIVDSPOIIA-UHFFFAOYSA-N 1 2 441.604 2.147 40 0 IEABLO C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000225808705 557779552 /nfs/dbraw/zinc/77/95/52/557779552.db2.gz DPGMJFZUCPQMCJ-INIZCTEOSA-N 1 2 428.514 2.352 40 0 IEABLO C[C@@H]1C[C@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225903192 557789542 /nfs/dbraw/zinc/78/95/42/557789542.db2.gz DDDIGSRHJDODHM-HDICACEKSA-N 1 2 447.653 2.178 40 0 IEABLO C[C@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225903440 557789582 /nfs/dbraw/zinc/78/95/82/557789582.db2.gz UBGKVXHCZWLJFE-SFHVURJKSA-N 1 2 447.653 2.322 40 0 IEABLO Cc1cc2[nH]c(CCC(=O)N3C[C@@H](O)[C@H](n4ccc5c4nccc5C(N)=O)C3)[nH+]c2cc1C ZINC000257205090 568667647 /nfs/dbraw/zinc/66/76/47/568667647.db2.gz AXPRXAIPLKCVCN-WOJBJXKFSA-N 1 2 446.511 2.005 40 0 IEABLO Cc1cc2[nH+]c(CCC(=O)N[C@H]3CCC[C@H](n4cnc5c4ncnc5N)[C@H]3O)[nH]c2c(C)c1 ZINC000257220240 568674285 /nfs/dbraw/zinc/67/42/85/568674285.db2.gz DKDNURRAHUFJNV-HTZUNMPGSA-N 1 2 448.531 2.105 40 0 IEABLO COc1cc2c(cc1C[N@@H+]1CCO[C@H](c3cccc(-c4cnc(N)nc4)n3)C1)OCCO2 ZINC000257234547 568681301 /nfs/dbraw/zinc/68/13/01/568681301.db2.gz GUBSVTATEFSDAV-QFIPXVFZSA-N 1 2 435.484 2.474 40 0 IEABLO COc1cc2c(cc1C[N@H+]1CCO[C@H](c3cccc(-c4cnc(N)nc4)n3)C1)OCCO2 ZINC000257234547 568681303 /nfs/dbraw/zinc/68/13/03/568681303.db2.gz GUBSVTATEFSDAV-QFIPXVFZSA-N 1 2 435.484 2.474 40 0 IEABLO Cc1cc(N2CCC[C@](O)(CNC(=O)c3ccc4[nH]c(C(F)(F)F)nc4c3)C2)nc[nH+]1 ZINC000257237166 568682369 /nfs/dbraw/zinc/68/23/69/568682369.db2.gz HFKGRCXABBUVPB-IBGZPJMESA-N 1 2 434.422 2.441 40 0 IEABLO Cc1nn(CC(C)C)cc1S(=O)(=O)N1CC[C@@H](c2n[nH]cc2-c2cc[nH+]c(N)c2)C1 ZINC000257242484 568684975 /nfs/dbraw/zinc/68/49/75/568684975.db2.gz ICTHCPBRJHJNNO-MRXNPFEDSA-N 1 2 429.550 2.393 40 0 IEABLO CN(C[C@@]1(O)CCN(c2cccc3nccn32)C1)C(=O)c1cccc(Cn2cc[nH+]c2)c1 ZINC000257250267 568688761 /nfs/dbraw/zinc/68/87/61/568688761.db2.gz JLVCEVQXHVLVTA-DEOSSOPVSA-N 1 2 430.512 2.293 40 0 IEABLO COc1ccc(C[N@@H+]2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)cc1CO ZINC000257259872 568692937 /nfs/dbraw/zinc/69/29/37/568692937.db2.gz LAJYAQLXGXOJKU-QFIPXVFZSA-N 1 2 434.920 2.366 40 0 IEABLO COc1ccc(C[N@H+]2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)cc1CO ZINC000257259872 568692938 /nfs/dbraw/zinc/69/29/38/568692938.db2.gz LAJYAQLXGXOJKU-QFIPXVFZSA-N 1 2 434.920 2.366 40 0 IEABLO CNc1nc([C@H]2CCN(C(=O)CCN(C)c3ccccc3OC)C2)nc2c1C[N@H+](C)CC2 ZINC000257279413 568702023 /nfs/dbraw/zinc/70/20/23/568702023.db2.gz OGLYWHAVZKFRAS-KRWDZBQOSA-N 1 2 438.576 2.357 40 0 IEABLO CNc1nc([C@H]2CCN(C(=O)CCN(C)c3ccccc3OC)C2)nc2c1C[N@@H+](C)CC2 ZINC000257279413 568702024 /nfs/dbraw/zinc/70/20/24/568702024.db2.gz OGLYWHAVZKFRAS-KRWDZBQOSA-N 1 2 438.576 2.357 40 0 IEABLO CCOc1ccc(C[N@@H+]2CCc3nc([C@@H]4CCN(C(C)=O)C4)nc(NC)c3C2)cc1CO ZINC000257282764 568703402 /nfs/dbraw/zinc/70/34/02/568703402.db2.gz OVEUVIBCBDYSBP-GOSISDBHSA-N 1 2 439.560 2.303 40 0 IEABLO CCOc1ccc(C[N@H+]2CCc3nc([C@@H]4CCN(C(C)=O)C4)nc(NC)c3C2)cc1CO ZINC000257282764 568703403 /nfs/dbraw/zinc/70/34/03/568703403.db2.gz OVEUVIBCBDYSBP-GOSISDBHSA-N 1 2 439.560 2.303 40 0 IEABLO CNC(=O)c1cccc([C@@H]2C[N@H+](Cc3ccnc(N4CCCCC4)n3)CCN2C(C)=O)c1 ZINC000257283304 568703602 /nfs/dbraw/zinc/70/36/02/568703602.db2.gz OXSFYXLAMUGUNN-QFIPXVFZSA-N 1 2 436.560 2.232 40 0 IEABLO CNC(=O)c1cccc([C@@H]2C[N@@H+](Cc3ccnc(N4CCCCC4)n3)CCN2C(C)=O)c1 ZINC000257283304 568703604 /nfs/dbraw/zinc/70/36/04/568703604.db2.gz OXSFYXLAMUGUNN-QFIPXVFZSA-N 1 2 436.560 2.232 40 0 IEABLO Cc1nn(Cc2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCC[C@@](C(N)=O)(c2ccccn2)C1 ZINC000257329984 568724505 /nfs/dbraw/zinc/72/45/05/568724505.db2.gz XMGPWUQBDGIRBM-VWLOTQADSA-N 1 2 446.555 2.401 40 0 IEABLO Cc1nn(Cc2ccccc2)c(C)c1NC(=O)C[N@H+]1CCC[C@@](C(N)=O)(c2ccccn2)C1 ZINC000257329984 568724507 /nfs/dbraw/zinc/72/45/07/568724507.db2.gz XMGPWUQBDGIRBM-VWLOTQADSA-N 1 2 446.555 2.401 40 0 IEABLO CC(C)n1c[nH+]c([C@H]2CN(C(=O)c3ccn(C)n3)C[C@@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306124964 568763618 /nfs/dbraw/zinc/76/36/18/568763618.db2.gz CDKVPTNXXUZBPW-DVECYGJZSA-N 1 2 447.543 2.251 40 0 IEABLO O=C(Cc1c(F)cccc1Cl)N1CCOC[C@]2(CC[C@@H](C[NH+]3CCOCC3)O2)C1 ZINC000306127793 568765009 /nfs/dbraw/zinc/76/50/09/568765009.db2.gz GHSOIUWDNWRTLL-KKSFZXQISA-N 1 2 426.916 2.130 40 0 IEABLO Cc1nc(CN2CC[C@@]3(CN(C(=O)c4ccncc4)C[C@H]3c3cn(C)c[nH+]3)C2=O)cs1 ZINC000306131649 568766839 /nfs/dbraw/zinc/76/68/39/568766839.db2.gz KLBRGZNEXJVJRS-AVRDEDQJSA-N 1 2 436.541 2.239 40 0 IEABLO Cc1cccc(C[N@@H+]2C[C@@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccn4)[C@H]3C2)n1 ZINC000306136378 568769390 /nfs/dbraw/zinc/76/93/90/568769390.db2.gz PSADTBGMCQALML-PMACEKPBSA-N 1 2 437.525 2.016 40 0 IEABLO Cc1cccc(C[N@H+]2C[C@@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccn4)[C@H]3C2)n1 ZINC000306136378 568769392 /nfs/dbraw/zinc/76/93/92/568769392.db2.gz PSADTBGMCQALML-PMACEKPBSA-N 1 2 437.525 2.016 40 0 IEABLO Cc1cccc(C[N@H+]2C[C@@H]3[C@H](C2)Oc2ncccc2S(=O)(=O)N3Cc2ccccn2)n1 ZINC000306136379 568769455 /nfs/dbraw/zinc/76/94/55/568769455.db2.gz PSADTBGMCQALML-UXHICEINSA-N 1 2 437.525 2.016 40 0 IEABLO Cc1cccc(C[N@@H+]2C[C@@H]3[C@H](C2)Oc2ncccc2S(=O)(=O)N3Cc2ccccn2)n1 ZINC000306136379 568769456 /nfs/dbraw/zinc/76/94/56/568769456.db2.gz PSADTBGMCQALML-UXHICEINSA-N 1 2 437.525 2.016 40 0 IEABLO O=C(NCC[NH+]1CCOCC1)c1nc([C@@H]2CCCN2Cc2ccccn2)n2ccccc12 ZINC000306142352 568772653 /nfs/dbraw/zinc/77/26/53/568772653.db2.gz WWSWSOFQAVTXTR-NRFANRHFSA-N 1 2 434.544 2.128 40 0 IEABLO C[C@H](CO)Nc1nc(Nc2ccc(I)cc2F)cc(C2CC2)[nH+]1 ZINC000329041253 568810131 /nfs/dbraw/zinc/81/01/31/568810131.db2.gz SHHBPMYAYPBBAW-SECBINFHSA-N 1 2 428.249 2.478 40 0 IEABLO CCOc1cc(C[N@@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)ccc1OC ZINC000012184656 569224910 /nfs/dbraw/zinc/22/49/10/569224910.db2.gz OOGPAKPOPFQHPJ-HOTGVXAUSA-N 1 2 428.533 2.349 40 0 IEABLO CCOc1cc(C[N@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)ccc1OC ZINC000012184656 569224911 /nfs/dbraw/zinc/22/49/11/569224911.db2.gz OOGPAKPOPFQHPJ-HOTGVXAUSA-N 1 2 428.533 2.349 40 0 IEABLO CCn1nc(C)c(C[N@@H+]2CCO[C@@H](c3c4cccnc4sc3C(=O)NCCO)C2)c1C ZINC000019703208 569232830 /nfs/dbraw/zinc/23/28/30/569232830.db2.gz GNUXHJRBRUUUTO-GOSISDBHSA-N 1 2 443.573 2.425 40 0 IEABLO CCn1nc(C)c(C[N@H+]2CCO[C@@H](c3c4cccnc4sc3C(=O)NCCO)C2)c1C ZINC000019703208 569232832 /nfs/dbraw/zinc/23/28/32/569232832.db2.gz GNUXHJRBRUUUTO-GOSISDBHSA-N 1 2 443.573 2.425 40 0 IEABLO CCn1nc(C)c(C[N@@H+]2CCO[C@H](c3c4cccnc4sc3C(=O)NCCO)C2)c1C ZINC000019703210 569232869 /nfs/dbraw/zinc/23/28/69/569232869.db2.gz GNUXHJRBRUUUTO-SFHVURJKSA-N 1 2 443.573 2.425 40 0 IEABLO CCn1nc(C)c(C[N@H+]2CCO[C@H](c3c4cccnc4sc3C(=O)NCCO)C2)c1C ZINC000019703210 569232870 /nfs/dbraw/zinc/23/28/70/569232870.db2.gz GNUXHJRBRUUUTO-SFHVURJKSA-N 1 2 443.573 2.425 40 0 IEABLO COCCc1ncc(C[N@@H+]2CCO[C@@]3(C2)CC=CCN(CCc2ccccc2)C3=O)cn1 ZINC000019704400 569233278 /nfs/dbraw/zinc/23/32/78/569233278.db2.gz WSSNYBFTRXOHHK-RUZDIDTESA-N 1 2 436.556 2.268 40 0 IEABLO COCCc1ncc(C[N@H+]2CCO[C@@]3(C2)CC=CCN(CCc2ccccc2)C3=O)cn1 ZINC000019704400 569233279 /nfs/dbraw/zinc/23/32/79/569233279.db2.gz WSSNYBFTRXOHHK-RUZDIDTESA-N 1 2 436.556 2.268 40 0 IEABLO Cc1nn2c(nccc2[C@@H]2CN(C(=O)Cc3ccccc3)CCO2)c1C[NH+]1CCOCC1 ZINC000019707715 569234390 /nfs/dbraw/zinc/23/43/90/569234390.db2.gz ZBJVOQSUNIVLCZ-QFIPXVFZSA-N 1 2 435.528 2.013 40 0 IEABLO C[N@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)C2CCCCC2)nn1)Cc1ccccc1 ZINC000005399050 291332783 /nfs/dbraw/zinc/33/27/83/291332783.db2.gz TVFIKMCUMFPPTD-MYDTUXCISA-N 1 2 439.560 2.314 40 0 biogenic,in-vitro IEABLO C[N@@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)C2CCCCC2)nn1)Cc1ccccc1 ZINC000005399050 291332784 /nfs/dbraw/zinc/33/27/84/291332784.db2.gz TVFIKMCUMFPPTD-MYDTUXCISA-N 1 2 439.560 2.314 40 0 biogenic,in-vitro IEABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3cccc(F)c3)C2)C(=O)N1Cc1ccccc1Cl ZINC000225391882 291339181 /nfs/dbraw/zinc/33/91/81/291339181.db2.gz GDYXKESEBYIJIA-QUCCMNQESA-N 1 2 443.906 2.038 40 0 biogenic,in-vitro IEABLO CC1(C)C[C@H](NC(=O)C2CC2)[C@@]2(CCC(=O)NCC[NH+]3CCOCC3)CC[C@](C)(O)C[C@@H]12 ZINC000012531518 520547085 /nfs/dbraw/zinc/54/70/85/520547085.db2.gz YFCDBTNKASJYQW-WNLYKICVSA-N 1 2 449.636 2.077 40 0 biogenic,in-vitro IEABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccc(F)cc1 ZINC000035895250 522269318 /nfs/dbraw/zinc/26/93/18/522269318.db2.gz RCOXOIANDIFCLC-WTGUMLROSA-N 1 2 436.439 2.447 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccc(F)cc1 ZINC000035895250 522269331 /nfs/dbraw/zinc/26/93/31/522269331.db2.gz RCOXOIANDIFCLC-WTGUMLROSA-N 1 2 436.439 2.447 40 0 IEABLO COc1ccc(C[N@@H+]2CCc3c(nc(-c4ccncc4)[nH]c3=O)C2)cc1CN1CCOCC1 ZINC000012329008 524039074 /nfs/dbraw/zinc/03/90/74/524039074.db2.gz JMDDWFSTKHNBOC-UHFFFAOYSA-N 1 2 447.539 2.231 40 0 IEABLO COc1ccc(C[N@H+]2CCc3c(nc(-c4ccncc4)[nH]c3=O)C2)cc1CN1CCOCC1 ZINC000012329008 524039077 /nfs/dbraw/zinc/03/90/77/524039077.db2.gz JMDDWFSTKHNBOC-UHFFFAOYSA-N 1 2 447.539 2.231 40 0 IEABLO Cc1nc([C@H]2CCC[N@H+](CC(=O)Nc3ccc(F)cc3)C2)ncc1C(=O)N1CCOCC1 ZINC000072345584 527077014 /nfs/dbraw/zinc/07/70/14/527077014.db2.gz FEYUZLDPSZXGAC-KRWDZBQOSA-N 1 2 441.507 2.215 40 0 IEABLO Cc1nc([C@H]2CCC[N@@H+](CC(=O)Nc3ccc(F)cc3)C2)ncc1C(=O)N1CCOCC1 ZINC000072345584 527077019 /nfs/dbraw/zinc/07/70/19/527077019.db2.gz FEYUZLDPSZXGAC-KRWDZBQOSA-N 1 2 441.507 2.215 40 0 IEABLO O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCC[NH+]1CCOCC1 ZINC000408618910 555982408 /nfs/dbraw/zinc/98/24/08/555982408.db2.gz IELGWORWZMRDAV-UHFFFAOYSA-N 1 2 443.997 2.112 40 0 IEABLO Cc1ccc(N(Cc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)S(C)(=O)=O)cc1C ZINC000408616566 555987720 /nfs/dbraw/zinc/98/77/20/555987720.db2.gz HAURXAQVWKPUOV-UHFFFAOYSA-N 1 2 445.585 2.332 40 0 IEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccc(F)cc1 ZINC000408621821 555990881 /nfs/dbraw/zinc/99/08/81/555990881.db2.gz PBBHUZRJCIVTEY-VMPITWQZSA-N 1 2 431.533 2.449 40 0 IEABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000008670703 556198306 /nfs/dbraw/zinc/19/83/06/556198306.db2.gz RBAYRKPIKNRBGG-PMACEKPBSA-N 1 2 440.548 2.338 40 0 IEABLO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000008670703 556198308 /nfs/dbraw/zinc/19/83/08/556198308.db2.gz RBAYRKPIKNRBGG-PMACEKPBSA-N 1 2 440.548 2.338 40 0 IEABLO CC(=O)N1CCC[C@](C[C@H]2CC(c3cccc(F)c3)=NO2)(C(=O)NCc2[nH+]ccn2C)C1 ZINC000012087522 556400621 /nfs/dbraw/zinc/40/06/21/556400621.db2.gz QUFGGVQJMNQDIC-AUSIDOKSSA-N 1 2 441.507 2.387 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@@H]2C1=O ZINC000013555839 556516504 /nfs/dbraw/zinc/51/65/04/556516504.db2.gz RCOXOIANDIFCLC-IYWMVGAKSA-N 1 2 436.439 2.447 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@@H]2C1=O ZINC000013555839 556516508 /nfs/dbraw/zinc/51/65/08/556516508.db2.gz RCOXOIANDIFCLC-IYWMVGAKSA-N 1 2 436.439 2.447 40 0 IEABLO CS(=O)(=O)N1C[C@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)Oc2ccccc21 ZINC000030944726 556516890 /nfs/dbraw/zinc/51/68/90/556516890.db2.gz FAPOWMQSRJMUAF-HWWNHIDJSA-N 1 2 441.553 2.071 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)c2)CC1 ZINC000032814467 556547917 /nfs/dbraw/zinc/54/79/17/556547917.db2.gz PEZYYBOHSJLXTJ-UHFFFAOYSA-N 1 2 442.541 2.002 40 0 IEABLO CCOc1ccccc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(C)(=O)=O ZINC000044842691 556668893 /nfs/dbraw/zinc/66/88/93/556668893.db2.gz KNSIHXUDNLRDMD-UHFFFAOYSA-N 1 2 428.514 2.353 40 0 IEABLO CC(=O)N1CCN(C(=O)c2cccc(OCC[NH+]3CCOCC3)c2)C[C@@H]1c1ccccc1 ZINC000257231557 556709363 /nfs/dbraw/zinc/70/93/63/556709363.db2.gz GHGCKNIVDURWOK-XMMPIXPASA-N 1 2 437.540 2.443 40 0 IEABLO Cn1cc(C[NH+]2CCN(S(=O)(=O)c3c[nH]nc3-c3ccncc3)CC2)c2ccccc21 ZINC000019290452 556730584 /nfs/dbraw/zinc/73/05/84/556730584.db2.gz XSVYLZOKNQLUOE-UHFFFAOYSA-N 1 2 436.541 2.470 40 0 IEABLO O=C(NC1CCCCC1)NC1CC[NH+](Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1 ZINC000001346099 556779614 /nfs/dbraw/zinc/77/96/14/556779614.db2.gz IYEXNMPWAUCUKR-UHFFFAOYSA-N 1 2 441.536 2.046 40 0 IEABLO COc1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)c(OC)c1 ZINC000001347626 556780144 /nfs/dbraw/zinc/78/01/44/556780144.db2.gz CRGIESYQWIPGCW-OAQYLSRUSA-N 1 2 436.516 2.025 40 0 IEABLO CCn1nc(C)c(NC(=O)C[NH+]2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1C ZINC000019523852 556781092 /nfs/dbraw/zinc/78/10/92/556781092.db2.gz PLOMJGQDJXSHOA-UHFFFAOYSA-N 1 2 439.516 2.384 40 0 IEABLO CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)C[N@H+](Cc2c(C)nn(C)c2OC)CCO1 ZINC000019577965 556815722 /nfs/dbraw/zinc/81/57/22/556815722.db2.gz XSKPHZJXOJTYIT-VWLOTQADSA-N 1 2 449.555 2.359 40 0 IEABLO CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)C[N@@H+](Cc2c(C)nn(C)c2OC)CCO1 ZINC000019577965 556815723 /nfs/dbraw/zinc/81/57/23/556815723.db2.gz XSKPHZJXOJTYIT-VWLOTQADSA-N 1 2 449.555 2.359 40 0 IEABLO Cc1c([C@H](O)C[NH+]2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c2ccccc2n1C ZINC000019581811 556819856 /nfs/dbraw/zinc/81/98/56/556819856.db2.gz KLRNTBPNHMBFPQ-OAQYLSRUSA-N 1 2 434.606 2.114 40 0 IEABLO CN(C)c1nc2c(c(N3CCN(c4ncccn4)CC3)n1)C[N@H+](Cc1ccccc1)CC2 ZINC000019585178 556822416 /nfs/dbraw/zinc/82/24/16/556822416.db2.gz WPAKNYWVLZBGMD-UHFFFAOYSA-N 1 2 430.560 2.218 40 0 IEABLO CN(C)c1nc2c(c(N3CCN(c4ncccn4)CC3)n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000019585178 556822417 /nfs/dbraw/zinc/82/24/17/556822417.db2.gz WPAKNYWVLZBGMD-UHFFFAOYSA-N 1 2 430.560 2.218 40 0 IEABLO C[NH+]1CCN(c2nccc(CN3CCC[C@H]3c3nc(Cc4ccc(F)cc4)n[nH]3)n2)CC1 ZINC000019590154 556824962 /nfs/dbraw/zinc/82/49/62/556824962.db2.gz KGMHPGICAKYTDJ-FQEVSTJZSA-N 1 2 436.539 2.414 40 0 IEABLO C[NH+]1CCN(c2nccc(CN3CCC[C@H]3c3nnc(Cc4ccc(F)cc4)[nH]3)n2)CC1 ZINC000019590154 556824966 /nfs/dbraw/zinc/82/49/66/556824966.db2.gz KGMHPGICAKYTDJ-FQEVSTJZSA-N 1 2 436.539 2.414 40 0 IEABLO CC(=O)N(C)Cc1cc(N(C)C)nc([C@H]2CCC[N@H+](CC(=O)Nc3ccc(F)cc3)C2)n1 ZINC000019709560 556870966 /nfs/dbraw/zinc/87/09/66/556870966.db2.gz UEFCGMPXGBLFBX-KRWDZBQOSA-N 1 2 442.539 2.478 40 0 IEABLO CC(=O)N(C)Cc1cc(N(C)C)nc([C@H]2CCC[N@@H+](CC(=O)Nc3ccc(F)cc3)C2)n1 ZINC000019709560 556870969 /nfs/dbraw/zinc/87/09/69/556870969.db2.gz UEFCGMPXGBLFBX-KRWDZBQOSA-N 1 2 442.539 2.478 40 0 IEABLO Cc1cc(C)n(C)c(=O)c1C(=O)N1CCCC[C@@H]1c1nc2c(c(N(C)C)n1)C[N@H+](C)CC2 ZINC000019710281 556872151 /nfs/dbraw/zinc/87/21/51/556872151.db2.gz CZPXICUZQKCYRS-LJQANCHMSA-N 1 2 438.576 2.213 40 0 IEABLO Cc1cc(C)n(C)c(=O)c1C(=O)N1CCCC[C@@H]1c1nc2c(c(N(C)C)n1)C[N@@H+](C)CC2 ZINC000019710281 556872154 /nfs/dbraw/zinc/87/21/54/556872154.db2.gz CZPXICUZQKCYRS-LJQANCHMSA-N 1 2 438.576 2.213 40 0 IEABLO CNc1nc([C@H]2CCCN(C(=O)CC3(NC(C)=O)CCCCC3)C2)nc2c1C[N@H+](C)CC2 ZINC000019710451 556872979 /nfs/dbraw/zinc/87/29/79/556872979.db2.gz AHAXZXNYGUVBPS-SFHVURJKSA-N 1 2 442.608 2.441 40 0 IEABLO CNc1nc([C@H]2CCCN(C(=O)CC3(NC(C)=O)CCCCC3)C2)nc2c1C[N@@H+](C)CC2 ZINC000019710451 556872982 /nfs/dbraw/zinc/87/29/82/556872982.db2.gz AHAXZXNYGUVBPS-SFHVURJKSA-N 1 2 442.608 2.441 40 0 IEABLO CNc1nc([C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)nc2c1C[N@H+](C)CC2 ZINC000019710433 556873016 /nfs/dbraw/zinc/87/30/16/556873016.db2.gz MWIKZRVSPKGRCY-IBGZPJMESA-N 1 2 431.562 2.431 40 0 IEABLO CNc1nc([C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)nc2c1C[N@@H+](C)CC2 ZINC000019710433 556873019 /nfs/dbraw/zinc/87/30/19/556873019.db2.gz MWIKZRVSPKGRCY-IBGZPJMESA-N 1 2 431.562 2.431 40 0 IEABLO COc1ccc(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)c(OC)c1 ZINC000019819929 556923389 /nfs/dbraw/zinc/92/33/89/556923389.db2.gz MNAYWAULUFCLBG-ZDUSSCGKSA-N 1 2 426.477 2.131 40 0 IEABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)Nc1cccc(Cl)c1Cl)CC(=O)N2 ZINC000019819955 556923452 /nfs/dbraw/zinc/92/34/52/556923452.db2.gz ZJLJJHZHDPMERI-SECBINFHSA-N 1 2 437.287 2.267 40 0 IEABLO CN(C)S(=O)(=O)N(C)c1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000020245898 557003099 /nfs/dbraw/zinc/00/30/99/557003099.db2.gz NGRKMDZNXWKQHJ-JXMROGBWSA-N 1 2 442.585 2.400 40 0 IEABLO COc1ncc(C[N@@H+]2CCO[C@@]3(CO[C@@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)cc1C ZINC000585102144 557035716 /nfs/dbraw/zinc/03/57/16/557035716.db2.gz CJYSFMQVJYINQR-NFBKMPQASA-N 1 2 447.482 2.353 40 0 IEABLO COc1ncc(C[N@H+]2CCO[C@@]3(CO[C@@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)cc1C ZINC000585102144 557035720 /nfs/dbraw/zinc/03/57/20/557035720.db2.gz CJYSFMQVJYINQR-NFBKMPQASA-N 1 2 447.482 2.353 40 0 IEABLO CCOc1ccccc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(C)(=O)=O ZINC000216410205 557145597 /nfs/dbraw/zinc/14/55/97/557145597.db2.gz ACHAIMBZYWEPSN-UHFFFAOYSA-N 1 2 428.514 2.353 40 0 IEABLO Cn1cc(N2CC[N@H+](Cc3ccccc3)C3(CCN(C(=O)c4cccn4C)CC3)C2=O)cn1 ZINC000096230350 557185013 /nfs/dbraw/zinc/18/50/13/557185013.db2.gz PBWQRDBRAQOSFO-UHFFFAOYSA-N 1 2 446.555 2.282 40 0 IEABLO Cn1cc(N2CC[N@@H+](Cc3ccccc3)C3(CCN(C(=O)c4cccn4C)CC3)C2=O)cn1 ZINC000096230350 557185015 /nfs/dbraw/zinc/18/50/15/557185015.db2.gz PBWQRDBRAQOSFO-UHFFFAOYSA-N 1 2 446.555 2.282 40 0 IEABLO O=C(C1CCCC1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000096251500 557188919 /nfs/dbraw/zinc/18/89/19/557188919.db2.gz XGFBCQZCYDUFLK-RDPSFJRHSA-N 1 2 426.561 2.176 40 0 IEABLO O=C(c1cccs1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000096251486 557189037 /nfs/dbraw/zinc/18/90/37/557189037.db2.gz UEUWKTGGZKGRLU-MBSDFSHPSA-N 1 2 440.569 2.361 40 0 IEABLO CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccccc3C[NH+]3CCOCC3)CCN2C)c1 ZINC000585261902 557197752 /nfs/dbraw/zinc/19/77/52/557197752.db2.gz NYXLVUBZMKPUHW-QHCPKHFHSA-N 1 2 436.556 2.007 40 0 IEABLO CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccccc3C[NH+]3CCOCC3)CCN2C)c1 ZINC000585261901 557197759 /nfs/dbraw/zinc/19/77/59/557197759.db2.gz NYXLVUBZMKPUHW-HSZRJFAPSA-N 1 2 436.556 2.007 40 0 IEABLO CCOc1ccc2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3C3CCCC3)cc2c1 ZINC000057642705 557255923 /nfs/dbraw/zinc/25/59/23/557255923.db2.gz UXNVHVJEFHZKGQ-UHFFFAOYSA-N 1 2 426.521 2.413 40 0 IEABLO CCOc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3C3CCCC3)cc2c1 ZINC000057642705 557255925 /nfs/dbraw/zinc/25/59/25/557255925.db2.gz UXNVHVJEFHZKGQ-UHFFFAOYSA-N 1 2 426.521 2.413 40 0 IEABLO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1F)c1ccccc1F ZINC000023511058 557316085 /nfs/dbraw/zinc/31/60/85/557316085.db2.gz ZCTNNTRBQFWOBT-UHFFFAOYSA-N 1 2 439.484 2.218 40 0 IEABLO COC(=O)c1cn(C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c2ccccc12 ZINC000222629713 557365299 /nfs/dbraw/zinc/36/52/99/557365299.db2.gz WDTNTWXGMDUVIZ-UHFFFAOYSA-N 1 2 441.509 2.053 40 0 IEABLO COc1ccccc1[C@H](C)NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000222892921 557399655 /nfs/dbraw/zinc/39/96/55/557399655.db2.gz FPHFFBTXDRGYEN-KRWDZBQOSA-N 1 2 431.558 2.263 40 0 IEABLO Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3C[C@H]2C)cc1 ZINC000025767376 557419472 /nfs/dbraw/zinc/41/94/72/557419472.db2.gz DBKRQIFMKQPJMU-GOSISDBHSA-N 1 2 443.569 2.197 40 0 IEABLO C[C@@H]1Cc2cc(Br)cc3c2n1cc(C(=O)NCCC[NH+]1CCOCC1)c3=O ZINC000223108555 557432491 /nfs/dbraw/zinc/43/24/91/557432491.db2.gz RUHSHDOJTYFKFZ-CYBMUJFWSA-N 1 2 434.334 2.333 40 0 IEABLO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1CC[NH+]1CCOCC1 ZINC000223134503 557436934 /nfs/dbraw/zinc/43/69/34/557436934.db2.gz TXGIRZJFADEZMU-YUXAGFNASA-N 1 2 441.601 2.367 40 0 IEABLO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1CC[NH+]1CCOCC1 ZINC000223134633 557436975 /nfs/dbraw/zinc/43/69/75/557436975.db2.gz TXGIRZJFADEZMU-NYVOZVTQSA-N 1 2 441.601 2.367 40 0 IEABLO COC(=O)c1cc(NC(=S)N2CC[NH+](Cc3ccccn3)CC2)cc(C(=O)OC)c1 ZINC000225225768 557702402 /nfs/dbraw/zinc/70/24/02/557702402.db2.gz XQRVIHXRKRZHSN-UHFFFAOYSA-N 1 2 428.514 2.169 40 0 IEABLO O=c1sc2cc(S(=O)(=O)NCCC[NH+]3CCOCC3)ccc2n1Cc1ccccc1 ZINC000225749629 557772602 /nfs/dbraw/zinc/77/26/02/557772602.db2.gz CAQCDJMFJNMSHS-UHFFFAOYSA-N 1 2 447.582 2.112 40 0 IEABLO C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225905580 557790221 /nfs/dbraw/zinc/79/02/21/557790221.db2.gz YBAMDBKTTSVSTP-ZDUSSCGKSA-N 1 2 432.516 2.493 40 0 IEABLO C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225905560 557790227 /nfs/dbraw/zinc/79/02/27/557790227.db2.gz YBAMDBKTTSVSTP-CYBMUJFWSA-N 1 2 432.516 2.493 40 0 IEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(Cl)cc(N2CCc3ccccc3C2)n1 ZINC000225906057 557790236 /nfs/dbraw/zinc/79/02/36/557790236.db2.gz ANLQDGTVBITPPL-UHFFFAOYSA-N 1 2 432.981 2.311 40 0 IEABLO C[NH+]1CCN([C@H]2CC[N@H+](Cc3ccc(C(C)(C)C)cc3OCC(=O)[O-])CC[C@@H]2O)CC1 ZINC000257232672 568680427 /nfs/dbraw/zinc/68/04/27/568680427.db2.gz GLWYYESCSVNUGS-SFTDATJTSA-N 1 2 433.593 2.020 40 0 IEABLO C[NH+]1CCN([C@H]2CC[N@@H+](Cc3ccc(C(C)(C)C)cc3OCC(=O)[O-])CC[C@@H]2O)CC1 ZINC000257232672 568680428 /nfs/dbraw/zinc/68/04/28/568680428.db2.gz GLWYYESCSVNUGS-SFTDATJTSA-N 1 2 433.593 2.020 40 0 IEABLO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@H+](Cc3ccccc3)C[C@H]2C(N)=O)cn1 ZINC000257261818 568694141 /nfs/dbraw/zinc/69/41/41/568694141.db2.gz LIXIWITVPPLSQG-NRFANRHFSA-N 1 2 431.496 2.389 40 0 IEABLO Cc1ccc(Oc2ncccc2C(=O)N2CC[N@@H+](Cc3ccccc3)C[C@H]2C(N)=O)cn1 ZINC000257261818 568694144 /nfs/dbraw/zinc/69/41/44/568694144.db2.gz LIXIWITVPPLSQG-NRFANRHFSA-N 1 2 431.496 2.389 40 0 IEABLO CCN1CC[N@H+](CC(=O)Nc2ccn(C)n2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257262350 568694213 /nfs/dbraw/zinc/69/42/13/568694213.db2.gz LLBREHHSHIQKBR-OAQYLSRUSA-N 1 2 446.555 2.444 40 0 IEABLO CCN1CC[N@@H+](CC(=O)Nc2ccn(C)n2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257262350 568694215 /nfs/dbraw/zinc/69/42/15/568694215.db2.gz LLBREHHSHIQKBR-OAQYLSRUSA-N 1 2 446.555 2.444 40 0 IEABLO COc1ccccc1[C@@H]1CN(C(=O)C(C)(C)NS(=O)(=O)c2cccs2)CC[N@@H+]1C ZINC000257262639 568694378 /nfs/dbraw/zinc/69/43/78/568694378.db2.gz LMEMEUSLLCQMQJ-INIZCTEOSA-N 1 2 437.587 2.329 40 0 IEABLO COc1ccccc1[C@@H]1CN(C(=O)C(C)(C)NS(=O)(=O)c2cccs2)CC[N@H+]1C ZINC000257262639 568694382 /nfs/dbraw/zinc/69/43/82/568694382.db2.gz LMEMEUSLLCQMQJ-INIZCTEOSA-N 1 2 437.587 2.329 40 0 IEABLO Cc1cc2[nH]c(CCC(=O)N3CC[C@H](n4cnc5c4ncnc5N)[C@@](C)(O)C3)[nH+]c2cc1C ZINC000257284166 568704248 /nfs/dbraw/zinc/70/42/48/568704248.db2.gz PBLVVUYLPJXBEK-SBUREZEXSA-N 1 2 448.531 2.059 40 0 IEABLO CCc1[nH+]c2ccccc2n1CC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1 ZINC000257306649 568714119 /nfs/dbraw/zinc/71/41/19/568714119.db2.gz SVFMBGDTUANJMQ-NHCUHLMSSA-N 1 2 431.496 2.097 40 0 IEABLO Cc1[nH+]c2c(n1C(C)C)CN(C(=O)c1ccn(C)n1)CC21CCN(C(=O)N(C)C)CC1 ZINC000306132596 568767444 /nfs/dbraw/zinc/76/74/44/568767444.db2.gz LNHZFBBNONPRJQ-UHFFFAOYSA-N 1 2 427.553 2.177 40 0 IEABLO CCCS(=O)(=O)N1C[C@@H](c2cn(C(C)C)c[nH+]2)[C@]2(CCN(Cc3ccncc3)C2=O)C1 ZINC000306134331 568768400 /nfs/dbraw/zinc/76/84/00/568768400.db2.gz NJGXLSXJKULORJ-UGKGYDQZSA-N 1 2 445.589 2.417 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@@H+](Cc3cccc(F)c3)C[C@@H]2N1Cc1ccccn1 ZINC000306136982 568769654 /nfs/dbraw/zinc/76/96/54/568769654.db2.gz QIESOWZWNGKKMD-VQTJNVASSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@H+](Cc3cccc(F)c3)C[C@@H]2N1Cc1ccccn1 ZINC000306136982 568769656 /nfs/dbraw/zinc/76/96/56/568769656.db2.gz QIESOWZWNGKKMD-VQTJNVASSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@@H+](Cc3cccc(F)c3)C[C@H]2N1Cc1ccccn1 ZINC000306136981 568769688 /nfs/dbraw/zinc/76/96/88/568769688.db2.gz QIESOWZWNGKKMD-UXHICEINSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@H+](Cc3cccc(F)c3)C[C@H]2N1Cc1ccccn1 ZINC000306136981 568769689 /nfs/dbraw/zinc/76/96/89/568769689.db2.gz QIESOWZWNGKKMD-UXHICEINSA-N 1 2 440.500 2.452 40 0 IEABLO Cc1nc(CN2CC[C@]3(CN(C(=O)Cc4ccco4)C[C@H]3c3cn(C)c[nH+]3)C2=O)cs1 ZINC000306140257 568771491 /nfs/dbraw/zinc/77/14/91/568771491.db2.gz UOEMQGHEGMUYPU-PGRDOPGGSA-N 1 2 439.541 2.365 40 0 IEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c([C@@H]4CCN(C(=O)[C@H]5CCCO5)C4)nc3C2)cc1 ZINC000247894648 569206370 /nfs/dbraw/zinc/20/63/70/569206370.db2.gz OALOIAZRVIPDJN-DYESRHJHSA-N 1 2 438.528 2.244 40 0 IEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c([C@@H]4CCN(C(=O)[C@H]5CCCO5)C4)nc3C2)cc1 ZINC000247894648 569206371 /nfs/dbraw/zinc/20/63/71/569206371.db2.gz OALOIAZRVIPDJN-DYESRHJHSA-N 1 2 438.528 2.244 40 0 IEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c([C@H]4CCN(C(=O)[C@H]5CCCO5)C4)nc3C2)cc1 ZINC000247894653 569206390 /nfs/dbraw/zinc/20/63/90/569206390.db2.gz OALOIAZRVIPDJN-LAUBAEHRSA-N 1 2 438.528 2.244 40 0 IEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c([C@H]4CCN(C(=O)[C@H]5CCCO5)C4)nc3C2)cc1 ZINC000247894653 569206391 /nfs/dbraw/zinc/20/63/91/569206391.db2.gz OALOIAZRVIPDJN-LAUBAEHRSA-N 1 2 438.528 2.244 40 0 IEABLO COCCc1ncc(C[N@@H+]2CCO[C@]3(C2)CC=CCN(CCc2ccccc2)C3=O)cn1 ZINC000019704399 569233286 /nfs/dbraw/zinc/23/32/86/569233286.db2.gz WSSNYBFTRXOHHK-VWLOTQADSA-N 1 2 436.556 2.268 40 0 IEABLO COCCc1ncc(C[N@H+]2CCO[C@]3(C2)CC=CCN(CCc2ccccc2)C3=O)cn1 ZINC000019704399 569233287 /nfs/dbraw/zinc/23/32/87/569233287.db2.gz WSSNYBFTRXOHHK-VWLOTQADSA-N 1 2 436.556 2.268 40 0 IEABLO CNc1cc(CN(C)C(C)=O)nc(C2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)n1 ZINC000019710209 569234956 /nfs/dbraw/zinc/23/49/56/569234956.db2.gz RXLFNLIIYXLJIL-UHFFFAOYSA-N 1 2 428.512 2.454 40 0 IEABLO CCN(c1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O ZINC000026111414 569242130 /nfs/dbraw/zinc/24/21/30/569242130.db2.gz ZLPGMDPGLHYEJM-UHFFFAOYSA-N 1 2 445.541 2.159 40 0 IEABLO CCn1c(SCC(=O)N2CC[NH+](C)CC2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000147115076 569255178 /nfs/dbraw/zinc/25/51/78/569255178.db2.gz QWVQSHFTJPGNED-LJQANCHMSA-N 1 2 444.605 2.291 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccc(F)cc1 ZINC000009452962 569296524 /nfs/dbraw/zinc/29/65/24/569296524.db2.gz RCOXOIANDIFCLC-NMLBUPMWSA-N 1 2 436.439 2.447 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccc(F)cc1 ZINC000009452962 569296525 /nfs/dbraw/zinc/29/65/25/569296525.db2.gz RCOXOIANDIFCLC-NMLBUPMWSA-N 1 2 436.439 2.447 40 0 IEABLO O=C1[C@@H]2C[C@@H](O)CN2C2(C[NH+](Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1F ZINC000225390060 291339174 /nfs/dbraw/zinc/33/91/74/291339174.db2.gz ZSIXCFXJSDNAMA-XLIONFOSSA-N 1 2 443.906 2.038 40 0 biogenic,in-vitro IEABLO CCOc1ccc(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(C)(=O)=O)cc1 ZINC000020460884 521020810 /nfs/dbraw/zinc/02/08/10/521020810.db2.gz XEDXUAUWSATBNG-UHFFFAOYSA-N 1 2 428.514 2.353 40 0 IEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1ccccc1 ZINC000015676413 523807843 /nfs/dbraw/zinc/80/78/43/523807843.db2.gz GESCHVXNXXGJHI-FQEVSTJZSA-N 1 2 441.509 2.229 40 0 biogenic,in-vitro IEABLO COc1ccc(Nc2nc(N3CC[NH+](CCO)CC3)nc3c2C(=O)CC(C)(C)C3)cc1 ZINC000020503112 524719311 /nfs/dbraw/zinc/71/93/11/524719311.db2.gz JXDQEBMQQIZZDV-UHFFFAOYSA-N 1 2 425.533 2.498 40 0 IEABLO CC[C@]1(OC(=O)C[NH+](C)C)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000001614088 555706100 /nfs/dbraw/zinc/70/61/00/555706100.db2.gz KXLAXZBCXIEAGC-DEOSSOPVSA-N 1 2 433.464 2.192 40 0 IEABLO C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408591500 555951809 /nfs/dbraw/zinc/95/18/09/555951809.db2.gz JFXYARCSOKGOMW-KRZKXXONSA-N 1 2 431.533 2.350 40 0 IEABLO O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCCCn1cc[nH+]c1 ZINC000408594259 555960559 /nfs/dbraw/zinc/96/05/59/555960559.db2.gz PKHMKCLUTWWKKK-UHFFFAOYSA-N 1 2 440.953 2.343 40 0 IEABLO CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408607108 555967361 /nfs/dbraw/zinc/96/73/61/555967361.db2.gz QBDGADRNTNJUJA-LJQANCHMSA-N 1 2 445.585 2.485 40 0 IEABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000408616122 555986964 /nfs/dbraw/zinc/98/69/64/555986964.db2.gz WEFDJQIAJPVNJB-GOSISDBHSA-N 1 2 447.557 2.082 40 0 IEABLO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCCn1cc[nH+]c1 ZINC000408620365 555989540 /nfs/dbraw/zinc/98/95/40/555989540.db2.gz MCUAEWHXGBLODJ-UHFFFAOYSA-N 1 2 430.505 2.420 40 0 IEABLO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@]21c2cc(Br)ccc2NC1=O ZINC000043730223 556186844 /nfs/dbraw/zinc/18/68/44/556186844.db2.gz KLXSEWYZOJWNMM-AYQNDCLTSA-N 1 2 432.318 2.474 40 0 IEABLO CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@]21c2cc(Br)ccc2NC1=O ZINC000043730223 556186846 /nfs/dbraw/zinc/18/68/46/556186846.db2.gz KLXSEWYZOJWNMM-AYQNDCLTSA-N 1 2 432.318 2.474 40 0 IEABLO CCNS(=O)(=O)c1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1OC ZINC000016681772 556624100 /nfs/dbraw/zinc/62/41/00/556624100.db2.gz GAPURQUOLOGEPS-JXMROGBWSA-N 1 2 443.569 2.465 40 0 IEABLO O=C(C[C@H]1C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccccc3n21)NCc1ccccc1 ZINC000039964051 556631395 /nfs/dbraw/zinc/63/13/95/556631395.db2.gz QRVPWRSYKWHEMD-QFIPXVFZSA-N 1 2 447.539 2.353 40 0 IEABLO O=C(C[C@@H]1C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccccc3n21)NCc1ccccc1 ZINC000039964050 556631418 /nfs/dbraw/zinc/63/14/18/556631418.db2.gz QRVPWRSYKWHEMD-JOCHJYFZSA-N 1 2 447.539 2.353 40 0 IEABLO Cc1cc(N2CCN(CC(=O)N3CCC[C@@H](c4csnn4)C3)CC2)nc(C(C)C)[nH+]1 ZINC000019117548 556700265 /nfs/dbraw/zinc/70/02/65/556700265.db2.gz GZWJIWOCNORIQG-QGZVFWFLSA-N 1 2 429.594 2.288 40 0 IEABLO CCOC(=O)Cn1nnnc1C[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000000927887 556753719 /nfs/dbraw/zinc/75/37/19/556753719.db2.gz YKZXVQKPRWTDLB-UHFFFAOYSA-N 1 2 440.504 2.031 40 0 IEABLO CCOC(=O)Cn1nnnc1C[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000000927887 556753724 /nfs/dbraw/zinc/75/37/24/556753724.db2.gz YKZXVQKPRWTDLB-UHFFFAOYSA-N 1 2 440.504 2.031 40 0 IEABLO COc1ccc(C[N@@H+]2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)cc1 ZINC000019555299 556798423 /nfs/dbraw/zinc/79/84/23/556798423.db2.gz DQHAZIOBLFCQCZ-IBGZPJMESA-N 1 2 432.546 2.236 40 0 IEABLO COc1ccc(C[N@H+]2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)cc1 ZINC000019555299 556798424 /nfs/dbraw/zinc/79/84/24/556798424.db2.gz DQHAZIOBLFCQCZ-IBGZPJMESA-N 1 2 432.546 2.236 40 0 IEABLO CCOc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000072347259 556918302 /nfs/dbraw/zinc/91/83/02/556918302.db2.gz RUVMMODAMCRBRI-HZPDHXFCSA-N 1 2 428.533 2.349 40 0 IEABLO CCOc1ccc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000072347259 556918305 /nfs/dbraw/zinc/91/83/05/556918305.db2.gz RUVMMODAMCRBRI-HZPDHXFCSA-N 1 2 428.533 2.349 40 0 IEABLO CN(c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1)S(=O)(=O)c1ccccc1 ZINC000019937868 556952040 /nfs/dbraw/zinc/95/20/40/556952040.db2.gz VIGOVTRCGSEDOV-UHFFFAOYSA-N 1 2 428.514 2.294 40 0 IEABLO COc1ncc(C[N@@H+]2CCO[C@@]3(CO[C@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)cc1C ZINC000585102145 557036002 /nfs/dbraw/zinc/03/60/02/557036002.db2.gz CJYSFMQVJYINQR-NZQKXSOJSA-N 1 2 447.482 2.353 40 0 IEABLO COc1ncc(C[N@H+]2CCO[C@@]3(CO[C@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)cc1C ZINC000585102145 557036006 /nfs/dbraw/zinc/03/60/06/557036006.db2.gz CJYSFMQVJYINQR-NZQKXSOJSA-N 1 2 447.482 2.353 40 0 IEABLO C[C@@H]1C[N@@H+](CC(=O)N2CCN(C)C(=O)[C@@H]2Cc2ccc(-c3cccnc3)cc2)C[C@H](C)O1 ZINC000409412832 557109407 /nfs/dbraw/zinc/10/94/07/557109407.db2.gz PRTBAUBOHHBVDF-YYDVJCTNSA-N 1 2 436.556 2.070 40 0 IEABLO C[C@@H]1C[N@H+](CC(=O)N2CCN(C)C(=O)[C@@H]2Cc2ccc(-c3cccnc3)cc2)C[C@H](C)O1 ZINC000409412832 557109414 /nfs/dbraw/zinc/10/94/14/557109414.db2.gz PRTBAUBOHHBVDF-YYDVJCTNSA-N 1 2 436.556 2.070 40 0 IEABLO CCS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)Oc2ccccc21 ZINC000216291019 557142437 /nfs/dbraw/zinc/14/24/37/557142437.db2.gz LUSMXQJWUOTTMW-HXUWFJFHSA-N 1 2 426.498 2.106 40 0 IEABLO Cc1ccoc1C(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000096251482 557188938 /nfs/dbraw/zinc/18/89/38/557188938.db2.gz VDUDYKKCHCJBLF-CYFREDJKSA-N 1 2 438.528 2.201 40 0 IEABLO COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(C[NH+](Cc4ccccc4F)C3)C2)c1 ZINC000604382096 557236736 /nfs/dbraw/zinc/23/67/36/557236736.db2.gz DFAHYJHOWNXTEU-HXUWFJFHSA-N 1 2 425.504 2.246 40 0 biogenic,in-vitro IEABLO O=S(=O)(c1ccn(S(=O)(=O)c2ccccc2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013585788 557355712 /nfs/dbraw/zinc/35/57/12/557355712.db2.gz CQBINGSPCDNNFK-UHFFFAOYSA-N 1 2 445.566 2.232 40 0 IEABLO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000049662071 557376242 /nfs/dbraw/zinc/37/62/42/557376242.db2.gz KJPDWMMNIXDJJC-HWQCPVIPSA-N 1 2 428.529 2.322 40 0 IEABLO CC1(C)[C@@H]2C[C@H]1C(COC[C@H](O)C[NH+]1CCN(S(=O)(=O)c3ccccc3)CC1)=CC2 ZINC000025561375 557396067 /nfs/dbraw/zinc/39/60/67/557396067.db2.gz VXYHEQRLQJPEOZ-VWPQPMDRSA-N 1 2 434.602 2.363 40 0 IEABLO COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000222991350 557413068 /nfs/dbraw/zinc/41/30/68/557413068.db2.gz YQWJMBOPVDPUJG-HXUWFJFHSA-N 1 2 439.556 2.103 40 0 IEABLO COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)c1C ZINC000223137735 557437579 /nfs/dbraw/zinc/43/75/79/557437579.db2.gz FLOSKVRQKIHUKZ-VXKWHMMOSA-N 1 2 443.617 2.451 40 0 IEABLO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000223675752 557500460 /nfs/dbraw/zinc/50/04/60/557500460.db2.gz VDHKLKYTFAHUEE-UHFFFAOYSA-N 1 2 437.587 2.349 40 0 IEABLO CCOC(=O)c1cccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000019824012 557508246 /nfs/dbraw/zinc/50/82/46/557508246.db2.gz IJJRSZADMROTTG-UHFFFAOYSA-N 1 2 425.485 2.348 40 0 IEABLO CCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000019940481 557510360 /nfs/dbraw/zinc/51/03/60/557510360.db2.gz BZCPHYSBEWREKR-UHFFFAOYSA-N 1 2 446.573 2.066 40 0 IEABLO COc1ccccc1[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C ZINC000224003279 557542374 /nfs/dbraw/zinc/54/23/74/557542374.db2.gz AEOAAFJJAZWECK-QGZVFWFLSA-N 1 2 431.558 2.431 40 0 IEABLO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(N2CCCCS2(=O)=O)cc1 ZINC000224385778 557600288 /nfs/dbraw/zinc/60/02/88/557600288.db2.gz INCMAQGMYBBDQN-UHFFFAOYSA-N 1 2 443.569 2.379 40 0 IEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCCCCC2)n1 ZINC000225903608 557789526 /nfs/dbraw/zinc/78/95/26/557789526.db2.gz CUXAXCAMTHKVCX-UHFFFAOYSA-N 1 2 447.653 2.466 40 0 IEABLO C[C@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225903482 557789647 /nfs/dbraw/zinc/78/96/47/557789647.db2.gz RWUJIXXTFDSFHL-SFHVURJKSA-N 1 2 447.653 2.464 40 0 IEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1 ZINC000225903324 557789733 /nfs/dbraw/zinc/78/97/33/557789733.db2.gz UIWJJWDWDWVRHD-UHFFFAOYSA-N 1 2 428.562 2.488 40 0 IEABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000095202030 557836904 /nfs/dbraw/zinc/83/69/04/557836904.db2.gz JDYAUOCAFGPZME-TZIWHRDSSA-N 1 2 440.548 2.338 40 0 IEABLO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@@H+](CCCO)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000095202030 557836906 /nfs/dbraw/zinc/83/69/06/557836906.db2.gz JDYAUOCAFGPZME-TZIWHRDSSA-N 1 2 440.548 2.338 40 0 IEABLO O=C(C[C@@]1(COc2ccc(F)cc2)C[N@H+](Cc2ccc(O)cc2)CCO1)N1CCOCC1 ZINC000585272928 568618003 /nfs/dbraw/zinc/61/80/03/568618003.db2.gz KVRLGQJIBAVDDL-DEOSSOPVSA-N 1 2 444.503 2.430 40 0 IEABLO O=C(C[C@@]1(COc2ccc(F)cc2)C[N@@H+](Cc2ccc(O)cc2)CCO1)N1CCOCC1 ZINC000585272928 568618006 /nfs/dbraw/zinc/61/80/06/568618006.db2.gz KVRLGQJIBAVDDL-DEOSSOPVSA-N 1 2 444.503 2.430 40 0 IEABLO Cn1c(=O)oc2cc(NC(=O)C[N@@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)ccc21 ZINC000257225049 568676632 /nfs/dbraw/zinc/67/66/32/568676632.db2.gz FEOYJOFMLJERLI-UGKGYDQZSA-N 1 2 429.448 2.113 40 0 IEABLO Cn1c(=O)oc2cc(NC(=O)C[N@H+]3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)ccc21 ZINC000257225049 568676635 /nfs/dbraw/zinc/67/66/35/568676635.db2.gz FEOYJOFMLJERLI-UGKGYDQZSA-N 1 2 429.448 2.113 40 0 IEABLO CNc1nc([C@H]2CCN(S(=O)(=O)c3cc(C)c(OC)cc3C)C2)nc2c1C[N@H+](C)CC2 ZINC000257245884 568686311 /nfs/dbraw/zinc/68/63/11/568686311.db2.gz IRMPBSLXQDPBOK-INIZCTEOSA-N 1 2 445.589 2.310 40 0 IEABLO CNc1nc([C@H]2CCN(S(=O)(=O)c3cc(C)c(OC)cc3C)C2)nc2c1C[N@@H+](C)CC2 ZINC000257245884 568686313 /nfs/dbraw/zinc/68/63/13/568686313.db2.gz IRMPBSLXQDPBOK-INIZCTEOSA-N 1 2 445.589 2.310 40 0 IEABLO CCN1CC[N@H+](CC(=O)Nc2ccn(C)n2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257262349 568694068 /nfs/dbraw/zinc/69/40/68/568694068.db2.gz LLBREHHSHIQKBR-NRFANRHFSA-N 1 2 446.555 2.444 40 0 IEABLO CCN1CC[N@@H+](CC(=O)Nc2ccn(C)n2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257262349 568694070 /nfs/dbraw/zinc/69/40/70/568694070.db2.gz LLBREHHSHIQKBR-NRFANRHFSA-N 1 2 446.555 2.444 40 0 IEABLO CC(=O)Nc1ccc(NC(=O)C[NH+]2CCC3(CN(S(C)(=O)=O)C(C)(C)C3)CC2)cc1 ZINC000257278401 568701477 /nfs/dbraw/zinc/70/14/77/568701477.db2.gz OCCLKHYVQDUETA-UHFFFAOYSA-N 1 2 436.578 2.110 40 0 IEABLO O=C(c1ccc(OCCN2CCCC2=O)cc1)N1C[C@H](O)[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257286639 568705303 /nfs/dbraw/zinc/70/53/03/568705303.db2.gz PMILQYLLUGCAKK-IRLDBZIGSA-N 1 2 448.523 2.011 40 0 IEABLO Cc1cc2[nH]c(CCC(=O)N[C@H]3CCC[C@H](n4cnc5c4ncnc5N)[C@H]3O)[nH+]c2cc1C ZINC000257308944 568715038 /nfs/dbraw/zinc/71/50/38/568715038.db2.gz TYWBIECKADJHLS-LFRPXUGBSA-N 1 2 448.531 2.105 40 0 IEABLO COc1ccc(F)cc1S(=O)(=O)N1CC[C@@H](c2ncncc2-c2cc[nH+]c(N)c2)C1 ZINC000257319917 568720018 /nfs/dbraw/zinc/72/00/18/568720018.db2.gz VUOZLKDCBRUOSI-CQSZACIVSA-N 1 2 429.477 2.447 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@@H+](Cc3ccc(F)cc3)C[C@@H]2N1Cc1ccccn1 ZINC000306123578 568762789 /nfs/dbraw/zinc/76/27/89/568762789.db2.gz AQRWHWFOWGMHBA-VQTJNVASSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@H+](Cc3ccc(F)cc3)C[C@@H]2N1Cc1ccccn1 ZINC000306123578 568762791 /nfs/dbraw/zinc/76/27/91/568762791.db2.gz AQRWHWFOWGMHBA-VQTJNVASSA-N 1 2 440.500 2.452 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@@H+](Cc3ccsc3)C[C@@H]2N1Cc1ccccn1 ZINC000306130741 568766349 /nfs/dbraw/zinc/76/63/49/568766349.db2.gz JOHGAYLQFUWRTM-ZWKOTPCHSA-N 1 2 428.539 2.374 40 0 IEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@H+](Cc3ccsc3)C[C@@H]2N1Cc1ccccn1 ZINC000306130741 568766351 /nfs/dbraw/zinc/76/63/51/568766351.db2.gz JOHGAYLQFUWRTM-ZWKOTPCHSA-N 1 2 428.539 2.374 40 0 IEABLO CCn1cc(C[N@@H+]2C[C@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccc4)[C@@H]3C2)cn1 ZINC000306141977 568772413 /nfs/dbraw/zinc/77/24/13/568772413.db2.gz WLSPFYIXCVGNEJ-WOJBJXKFSA-N 1 2 439.541 2.134 40 0 IEABLO CCn1cc(C[N@H+]2C[C@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccc4)[C@@H]3C2)cn1 ZINC000306141977 568772414 /nfs/dbraw/zinc/77/24/14/568772414.db2.gz WLSPFYIXCVGNEJ-WOJBJXKFSA-N 1 2 439.541 2.134 40 0 IEABLO CC(=O)N1C[C@H]([NH2+][C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C(c2ccc(Oc3ccccc3)cc2)=N1 ZINC000008781432 569290639 /nfs/dbraw/zinc/29/06/39/569290639.db2.gz XFTRHCIMFJAQGE-RTWAWAEBSA-N 1 2 433.468 2.422 40 0 IEABLO CC(=O)N1C[C@H]([NH2+][C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C(c2ccc(Oc3ccccc3)cc2)=N1 ZINC000008781432 569290640 /nfs/dbraw/zinc/29/06/40/569290640.db2.gz XFTRHCIMFJAQGE-RTWAWAEBSA-N 1 2 433.468 2.422 40 0 IEABLO Cc1ccccc1C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3[nH+]ccn3C)[C@@H]2CO)cc1 ZINC000072321504 291337063 /nfs/dbraw/zinc/33/70/63/291337063.db2.gz MEJRBRPQHZGUFC-NFBKMPQASA-N 1 2 434.496 2.442 40 0 biogenic,in-vitro IEABLO CCCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000021319196 519905133 /nfs/dbraw/zinc/90/51/33/519905133.db2.gz MULFZBRYBBUUAL-UHFFFAOYSA-N 1 2 444.557 2.015 40 0 IEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccccc3)c2CN1S(=O)(=O)c1ccc(F)cc1 ZINC000012530234 523808088 /nfs/dbraw/zinc/80/80/88/523808088.db2.gz KQEOICBEOOFWPZ-IBGZPJMESA-N 1 2 429.473 2.359 40 0 biogenic,in-vitro IEABLO CCc1ccccc1N(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000408576400 555926643 /nfs/dbraw/zinc/92/66/43/555926643.db2.gz UINLMXBNNFDZPC-UHFFFAOYSA-N 1 2 445.585 2.201 40 0 IEABLO CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000408593363 555959252 /nfs/dbraw/zinc/95/92/52/555959252.db2.gz NKEKARFXQTTYJN-UHFFFAOYSA-N 1 2 442.541 2.289 40 0 IEABLO COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3cc[nH+]c3)cc2)c1 ZINC000408600614 555961969 /nfs/dbraw/zinc/96/19/69/555961969.db2.gz BFGPGWKXCHLTNZ-UHFFFAOYSA-N 1 2 444.513 2.278 40 0 IEABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000408616123 555987101 /nfs/dbraw/zinc/98/71/01/555987101.db2.gz WEFDJQIAJPVNJB-SFHVURJKSA-N 1 2 447.557 2.082 40 0 IEABLO COc1ccc(N(CC(=O)NCCCn2cc[nH+]c2)S(=O)(=O)c2ccccc2)cc1 ZINC000408616281 555987439 /nfs/dbraw/zinc/98/74/39/555987439.db2.gz FUMCCUZQGKSKPZ-UHFFFAOYSA-N 1 2 428.514 2.294 40 0 IEABLO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)Cc2ccccc2)cc1 ZINC000408622400 555991093 /nfs/dbraw/zinc/99/10/93/555991093.db2.gz PZKOHXHGUMIVNQ-UHFFFAOYSA-N 1 2 442.541 2.289 40 0 IEABLO Cc1ccc(CN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)S(C)(=O)=O)cc1 ZINC000408629839 556000219 /nfs/dbraw/zinc/00/02/19/556000219.db2.gz IWJFAGBDRXONRM-UHFFFAOYSA-N 1 2 431.558 2.023 40 0 IEABLO CN1[C@@H]2CC[N@H+](Cc3cccs3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1cccs1 ZINC000022923070 556341546 /nfs/dbraw/zinc/34/15/46/556341546.db2.gz AABCUMMNELBAAF-CVAIRZPRSA-N 1 2 432.615 2.279 40 0 biogenic,in-vitro IEABLO CN1[C@@H]2CC[N@@H+](Cc3cccs3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1cccs1 ZINC000022923070 556341550 /nfs/dbraw/zinc/34/15/50/556341550.db2.gz AABCUMMNELBAAF-CVAIRZPRSA-N 1 2 432.615 2.279 40 0 biogenic,in-vitro IEABLO Cc1ccc(C)c(N(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(=O)(=O)N(C)C)c1 ZINC000030854147 556509543 /nfs/dbraw/zinc/50/95/43/556509543.db2.gz PHCCDNVVYGLBBY-UHFFFAOYSA-N 1 2 441.557 2.418 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)OC ZINC000016013067 556574317 /nfs/dbraw/zinc/57/43/17/556574317.db2.gz TZIHBFDCGFSPRF-WTGUMLROSA-N 1 2 432.432 2.162 40 0 IEABLO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)OC ZINC000016013067 556574319 /nfs/dbraw/zinc/57/43/19/556574319.db2.gz TZIHBFDCGFSPRF-WTGUMLROSA-N 1 2 432.432 2.162 40 0 IEABLO COc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000016187596 556587676 /nfs/dbraw/zinc/58/76/76/556587676.db2.gz STWPYOLBPNMRRT-RMKNXTFCSA-N 1 2 443.569 2.173 40 0 IEABLO O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000038850515 556624411 /nfs/dbraw/zinc/62/44/11/556624411.db2.gz BSOXJSBHPNPIMX-UHFFFAOYSA-N 1 2 426.498 2.205 40 0 IEABLO CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)Oc2ccc(Cl)cc21 ZINC000044932706 556682133 /nfs/dbraw/zinc/68/21/33/556682133.db2.gz HNRPKXDKWNIBTH-IBGZPJMESA-N 1 2 446.916 2.369 40 0 IEABLO CC(=O)N1CCN(C(=O)c2ccccc2OCC[NH+]2CCOCC2)[C@H](c2ccccc2)C1 ZINC000257203860 556701604 /nfs/dbraw/zinc/70/16/04/556701604.db2.gz ARYQVAIILYAFEW-QHCPKHFHSA-N 1 2 437.540 2.443 40 0 IEABLO COc1cccc2c1O[C@@H](CN1CC[NH+](C[C@H]3COc4cccc(OC)c4O3)CC1)CO2 ZINC000019365948 556746029 /nfs/dbraw/zinc/74/60/29/556746029.db2.gz KHRMPWAELMUFBE-ROUUACIJSA-N 1 2 442.512 2.301 40 0 IEABLO CCn1cc([C@H](O)C[NH+]2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)c2ccccc21 ZINC000019524770 556782070 /nfs/dbraw/zinc/78/20/70/556782070.db2.gz NNGZCLKWRVYTPB-JOCHJYFZSA-N 1 2 434.606 2.289 40 0 IEABLO CCOc1cc(C[N@H+]2CCc3nc4c(C)csc4c(=O)n3CC2)ccc1OCC(N)=O ZINC000019532215 556792508 /nfs/dbraw/zinc/79/25/08/556792508.db2.gz YTXPCTCTOXGGTQ-UHFFFAOYSA-N 1 2 442.541 2.088 40 0 IEABLO CCOc1cc(C[N@@H+]2CCc3nc4c(C)csc4c(=O)n3CC2)ccc1OCC(N)=O ZINC000019532215 556792510 /nfs/dbraw/zinc/79/25/10/556792510.db2.gz YTXPCTCTOXGGTQ-UHFFFAOYSA-N 1 2 442.541 2.088 40 0 IEABLO Cc1nonc1C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@H+](Cc1ccccc1F)C2 ZINC000019558763 556800628 /nfs/dbraw/zinc/80/06/28/556800628.db2.gz NTOYRGCUVCRVGM-GOSISDBHSA-N 1 2 438.463 2.136 40 0 IEABLO Cc1nonc1C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](Cc1ccccc1F)C2 ZINC000019558763 556800632 /nfs/dbraw/zinc/80/06/32/556800632.db2.gz NTOYRGCUVCRVGM-GOSISDBHSA-N 1 2 438.463 2.136 40 0 IEABLO Cc1ccc(SCCNC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000061046519 556809430 /nfs/dbraw/zinc/80/94/30/556809430.db2.gz IZGBVOHHULPBQZ-UHFFFAOYSA-N 1 2 433.599 2.453 40 0 IEABLO COCC[NH+]1CCN(C(=O)c2sc3ccccc3c2[C@H]2CN(C(C)=O)CCO2)CC1 ZINC000019696879 556853960 /nfs/dbraw/zinc/85/39/60/556853960.db2.gz OMPJMYGEMGFMSO-GOSISDBHSA-N 1 2 431.558 2.225 40 0 IEABLO C[NH+]1CCN(C(=O)c2ccc([C@@H]3CCCN3C(=O)c3ccc4nsnc4c3)nc2)CC1 ZINC000019708235 556868774 /nfs/dbraw/zinc/86/87/74/556868774.db2.gz WJWFAQSCBDYJMP-FQEVSTJZSA-N 1 2 436.541 2.451 40 0 IEABLO CNc1nc([C@H]2CCC[N@H+](CC(=O)Nc3ccccc3F)C2)nc2c1CN(C(C)=O)CC2 ZINC000019710461 556873395 /nfs/dbraw/zinc/87/33/95/556873395.db2.gz IHFCOTQINROICM-INIZCTEOSA-N 1 2 440.523 2.380 40 0 IEABLO CNc1nc([C@H]2CCC[N@@H+](CC(=O)Nc3ccccc3F)C2)nc2c1CN(C(C)=O)CC2 ZINC000019710461 556873398 /nfs/dbraw/zinc/87/33/98/556873398.db2.gz IHFCOTQINROICM-INIZCTEOSA-N 1 2 440.523 2.380 40 0 IEABLO Cc1nc([C@@H]2CCCN2C(=O)c2ccc(C[NH+]3CCOCC3)cc2)ncc1C(=O)N(C)C ZINC000019756007 556899586 /nfs/dbraw/zinc/89/95/86/556899586.db2.gz XMUIOZCIQHAMEA-NRFANRHFSA-N 1 2 437.544 2.296 40 0 IEABLO CN(C)C(=O)c1cc([C@H]2CN(C(=O)C[N@H+](C)Cc3ccccn3)CCO2)nc2ccccc21 ZINC000019762545 556907147 /nfs/dbraw/zinc/90/71/47/556907147.db2.gz YRAMFWBNOCBFIK-HSZRJFAPSA-N 1 2 447.539 2.364 40 0 IEABLO CN(C)C(=O)c1cc([C@H]2CN(C(=O)C[N@@H+](C)Cc3ccccn3)CCO2)nc2ccccc21 ZINC000019762545 556907150 /nfs/dbraw/zinc/90/71/50/556907150.db2.gz YRAMFWBNOCBFIK-HSZRJFAPSA-N 1 2 447.539 2.364 40 0 IEABLO Cc1ncc(C(=O)N2CCOCC2)c([C@H]2CCCC[N@@H+]2CC(=O)NC2CCCCC2)n1 ZINC000019767198 556912493 /nfs/dbraw/zinc/91/24/93/556912493.db2.gz GXZMXBQHYGYEEM-HXUWFJFHSA-N 1 2 429.565 2.233 40 0 IEABLO Cc1ncc(C(=O)N2CCOCC2)c([C@H]2CCCC[N@H+]2CC(=O)NC2CCCCC2)n1 ZINC000019767198 556912496 /nfs/dbraw/zinc/91/24/96/556912496.db2.gz GXZMXBQHYGYEEM-HXUWFJFHSA-N 1 2 429.565 2.233 40 0 IEABLO COCCn1nnnc1C[N@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000020109356 556984536 /nfs/dbraw/zinc/98/45/36/556984536.db2.gz SBHLDGFJMJIABU-UHFFFAOYSA-N 1 2 448.527 2.415 40 0 IEABLO COCCn1nnnc1C[N@@H+](CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000020109356 556984540 /nfs/dbraw/zinc/98/45/40/556984540.db2.gz SBHLDGFJMJIABU-UHFFFAOYSA-N 1 2 448.527 2.415 40 0 IEABLO CCS(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2-n2cc[nH+]c2)Oc2ccccc21 ZINC000020110227 556984833 /nfs/dbraw/zinc/98/48/33/556984833.db2.gz HYKGERCQTWGFLB-FQEVSTJZSA-N 1 2 426.498 2.106 40 0 IEABLO COc1ncc(C[N@@H+]2CCO[C@]3(CO[C@@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)cc1C ZINC000585102146 557035935 /nfs/dbraw/zinc/03/59/35/557035935.db2.gz CJYSFMQVJYINQR-OFNKIYASSA-N 1 2 447.482 2.353 40 0 IEABLO COc1ncc(C[N@H+]2CCO[C@]3(CO[C@@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)cc1C ZINC000585102146 557035938 /nfs/dbraw/zinc/03/59/38/557035938.db2.gz CJYSFMQVJYINQR-OFNKIYASSA-N 1 2 447.482 2.353 40 0 IEABLO CC[C@H](c1nnnn1CCOC)[N@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000057674950 557253678 /nfs/dbraw/zinc/25/36/78/557253678.db2.gz SUTOKPNYYRHQOR-LJQANCHMSA-N 1 2 428.537 2.114 40 0 IEABLO CC[C@H](c1nnnn1CCOC)[N@@H+](CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000057674950 557253682 /nfs/dbraw/zinc/25/36/82/557253682.db2.gz SUTOKPNYYRHQOR-LJQANCHMSA-N 1 2 428.537 2.114 40 0 IEABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000057643158 557256296 /nfs/dbraw/zinc/25/62/96/557256296.db2.gz SHTFZDMIODKHKQ-UHFFFAOYSA-N 1 2 436.491 2.395 40 0 IEABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 ZINC000057643158 557256303 /nfs/dbraw/zinc/25/63/03/557256303.db2.gz SHTFZDMIODKHKQ-UHFFFAOYSA-N 1 2 436.491 2.395 40 0 IEABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)CC1 ZINC000220008607 557276868 /nfs/dbraw/zinc/27/68/68/557276868.db2.gz VAAWDEYNSLGPKQ-UHFFFAOYSA-N 1 2 433.961 2.475 40 0 IEABLO CC[C@@H](C)[C@H](NC(=O)/C=C/c1ccc(Br)o1)C(=O)NCC[NH+]1CCOCC1 ZINC000032925711 557318203 /nfs/dbraw/zinc/31/82/03/557318203.db2.gz MWSDDIOKJFYMEE-MWUSVVJHSA-N 1 2 442.354 2.035 40 0 IEABLO CCC(C)(C)n1nnnc1[C@H](c1cc(OC)c(OC)c(OC)c1)[NH+]1CCC(C(N)=O)CC1 ZINC000013504175 557339210 /nfs/dbraw/zinc/33/92/10/557339210.db2.gz PLPQMKQLPIWOOS-SFHVURJKSA-N 1 2 446.552 2.131 40 0 IEABLO CCCNS(=O)(=O)c1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1OC ZINC000014291958 557434809 /nfs/dbraw/zinc/43/48/09/557434809.db2.gz SSCXGDGXUXMIMY-UHFFFAOYSA-N 1 2 431.558 2.342 40 0 IEABLO CC(C)C[C@H](c1nnnn1C[C@H]1CCCO1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019446839 557499317 /nfs/dbraw/zinc/49/93/17/557499317.db2.gz GSFAYDRYMNISSC-WOJBJXKFSA-N 1 2 442.564 2.486 40 0 IEABLO CCCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000019824671 557508573 /nfs/dbraw/zinc/50/85/73/557508573.db2.gz KIRNLTSYAXVVEM-UHFFFAOYSA-N 1 2 432.590 2.346 40 0 IEABLO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1cccc(N2CCCCS2(=O)=O)c1 ZINC000224394203 557601370 /nfs/dbraw/zinc/60/13/70/557601370.db2.gz IVFPMECBJFZHBA-UHFFFAOYSA-N 1 2 443.569 2.379 40 0 IEABLO CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1 ZINC000225786090 557777858 /nfs/dbraw/zinc/77/78/58/557777858.db2.gz APXSUXQDRNSWNX-UHFFFAOYSA-N 1 2 447.995 2.102 40 0 IEABLO C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225903178 557789689 /nfs/dbraw/zinc/78/96/89/557789689.db2.gz DDDIGSRHJDODHM-QZTJIDSGSA-N 1 2 447.653 2.178 40 0 IEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccccc3)c2CN1S(=O)(=O)Cc1ccccc1 ZINC000015676401 560094672 /nfs/dbraw/zinc/09/46/72/560094672.db2.gz OSLNWQDFYALVRF-FQEVSTJZSA-N 1 2 425.510 2.361 40 0 biogenic,in-vitro IEABLO Cc1ccc(S(=O)(=O)N2CCO[C@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1C ZINC000257218895 568673748 /nfs/dbraw/zinc/67/37/48/568673748.db2.gz DEUDGGNQVYZQJW-IBGZPJMESA-N 1 2 425.514 2.500 40 0 IEABLO COc1cc2c(cc1C[N@@H+]1CCO[C@@H](c3cccc(-c4cnc(N)nc4)n3)C1)OCCO2 ZINC000257234546 568681295 /nfs/dbraw/zinc/68/12/95/568681295.db2.gz GUBSVTATEFSDAV-JOCHJYFZSA-N 1 2 435.484 2.474 40 0 IEABLO COc1cc2c(cc1C[N@H+]1CCO[C@@H](c3cccc(-c4cnc(N)nc4)n3)C1)OCCO2 ZINC000257234546 568681298 /nfs/dbraw/zinc/68/12/98/568681298.db2.gz GUBSVTATEFSDAV-JOCHJYFZSA-N 1 2 435.484 2.474 40 0 IEABLO Cc1n[nH]cc1C[N@@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257283102 568703519 /nfs/dbraw/zinc/70/35/19/568703519.db2.gz OWTLEINPDVCJDM-QFIPXVFZSA-N 1 2 448.951 2.270 40 0 IEABLO Cc1n[nH]cc1C[N@H+]1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 ZINC000257283102 568703520 /nfs/dbraw/zinc/70/35/20/568703520.db2.gz OWTLEINPDVCJDM-QFIPXVFZSA-N 1 2 448.951 2.270 40 0 IEABLO O=C(NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCOCC2)CC1)c1[nH]nc2c1CCC2 ZINC000257312112 568716207 /nfs/dbraw/zinc/71/62/07/568716207.db2.gz UMONYMPTWBIOJQ-WRALFONMSA-N 1 2 438.572 2.202 40 0 IEABLO CNC(=O)[C@@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ccc(NC(C)=O)cc2Cl)C1 ZINC000257311920 568716306 /nfs/dbraw/zinc/71/63/06/568716306.db2.gz ULPHFSDHDIKYOF-QFIPXVFZSA-N 1 2 443.935 2.412 40 0 IEABLO CNC(=O)[C@@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ccc(NC(C)=O)cc2Cl)C1 ZINC000257311920 568716307 /nfs/dbraw/zinc/71/63/07/568716307.db2.gz ULPHFSDHDIKYOF-QFIPXVFZSA-N 1 2 443.935 2.412 40 0 IEABLO O=C(C[C@H]1CN(C(=O)Cn2cc[nH+]c2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 ZINC000257315600 568717967 /nfs/dbraw/zinc/71/79/67/568717967.db2.gz VCCFGZATNQVXQC-PXNSSMCTSA-N 1 2 446.935 2.082 40 0 IEABLO O=C(C[N@H+]1C[C@@H](c2cccc(F)c2)[C@]2(C1)CCCC(=O)N2)NCCc1nc2ccccc2[nH]1 ZINC000257324720 568722168 /nfs/dbraw/zinc/72/21/68/568722168.db2.gz WPVOVMWEEQWRHV-UQBPGWFLSA-N 1 2 449.530 2.499 40 0 IEABLO O=C(C[N@@H+]1C[C@@H](c2cccc(F)c2)[C@]2(C1)CCCC(=O)N2)NCCc1nc2ccccc2[nH]1 ZINC000257324720 568722172 /nfs/dbraw/zinc/72/21/72/568722172.db2.gz WPVOVMWEEQWRHV-UQBPGWFLSA-N 1 2 449.530 2.499 40 0 IEABLO Cc1ncsc1C[N@@H+]1C[C@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)[C@@H]2C1 ZINC000306127458 568764680 /nfs/dbraw/zinc/76/46/80/568764680.db2.gz FZAVKKYGAIBWBO-IAGOWNOFSA-N 1 2 443.554 2.078 40 0 IEABLO Cc1ncsc1C[N@H+]1C[C@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)[C@@H]2C1 ZINC000306127458 568764681 /nfs/dbraw/zinc/76/46/81/568764681.db2.gz FZAVKKYGAIBWBO-IAGOWNOFSA-N 1 2 443.554 2.078 40 0 IEABLO Cc1ncsc1C[N@@H+]1C[C@@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)[C@H]2C1 ZINC000306127459 568764732 /nfs/dbraw/zinc/76/47/32/568764732.db2.gz FZAVKKYGAIBWBO-IRXDYDNUSA-N 1 2 443.554 2.078 40 0 IEABLO 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CCn1cc(C[N@H+]2C[C@@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccc4)[C@H]3C2)cn1 ZINC000306141974 568772410 /nfs/dbraw/zinc/77/24/10/568772410.db2.gz WLSPFYIXCVGNEJ-PMACEKPBSA-N 1 2 439.541 2.134 40 0 IEABLO O=C(NCC[NH+]1CCOCC1)c1nc([C@H]2CCCN2Cc2ccccn2)n2ccccc12 ZINC000306142353 568772787 /nfs/dbraw/zinc/77/27/87/568772787.db2.gz WWSWSOFQAVTXTR-OAQYLSRUSA-N 1 2 434.544 2.128 40 0 IEABLO C[NH+](C)CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 ZINC000575421499 568863374 /nfs/dbraw/zinc/86/33/74/568863374.db2.gz ISUSUHASPGSHMI-LJQANCHMSA-N 1 2 428.620 2.474 40 0 IEABLO O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000016479364 568909627 /nfs/dbraw/zinc/90/96/27/568909627.db2.gz BXCWREIWFAXEBW-UHFFFAOYSA-N 1 2 446.548 2.371 40 0 IEABLO COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@H]3C[NH2+]C[C@@H]3C(C)(C)O)c2cc1OC ZINC000504104156 569125780 /nfs/dbraw/zinc/12/57/80/569125780.db2.gz HZASIAXCPXTISQ-RDJZCZTQSA-N 1 2 442.491 2.351 40 0 IEABLO C[NH+](C)CCNc1nc(NNc2ccc(N[SH](=O)=O)cc2)cc(-c2ccccn2)n1 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