smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2)CC1)c1ccccc1 ZINC000006168565 132276352 /nfs/dbraw/zinc/27/63/52/132276352.db2.gz CHRFCBSJTHXXTB-XMMPIXPASA-N 1 2 428.580 4.527 50 0 IJAALO CCc1ccc(C(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3CC)CC2)cc1 ZINC000006704310 132278205 /nfs/dbraw/zinc/27/82/05/132278205.db2.gz LAVXWPVXSKWWRU-UHFFFAOYSA-N 1 2 428.580 4.848 50 0 IJAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCCC[C@H]3C)cc12 ZINC000009598018 132322913 /nfs/dbraw/zinc/32/29/13/132322913.db2.gz UQZOKIGNWDROPO-HXUWFJFHSA-N 1 2 436.600 4.899 50 0 IJAALO C[N@H+](CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)Cc1ccccc1N1CCCC1 ZINC000012617360 522522683 /nfs/dbraw/zinc/52/26/83/522522683.db2.gz MJMSDZBCGIRUNN-UHFFFAOYSA-N 1 2 442.535 4.759 50 0 IJAALO C[N@@H+](CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)Cc1ccccc1N1CCCC1 ZINC000012617360 522522693 /nfs/dbraw/zinc/52/26/93/522522693.db2.gz MJMSDZBCGIRUNN-UHFFFAOYSA-N 1 2 442.535 4.759 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccs1)[N@H+](Cc1ccccc1C)CC2 ZINC000036041039 523036658 /nfs/dbraw/zinc/03/66/58/523036658.db2.gz VZUYNTLSUYQWRO-OAQYLSRUSA-N 1 2 436.577 4.603 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccs1)[N@@H+](Cc1ccccc1C)CC2 ZINC000036041039 523036668 /nfs/dbraw/zinc/03/66/68/523036668.db2.gz VZUYNTLSUYQWRO-OAQYLSRUSA-N 1 2 436.577 4.603 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1ccccc1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036042971 523037144 /nfs/dbraw/zinc/03/71/44/523037144.db2.gz INMCRYLDAJHSQZ-HFJWLAOPSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036042971 523037147 /nfs/dbraw/zinc/03/71/47/523037147.db2.gz INMCRYLDAJHSQZ-HFJWLAOPSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1cc(F)cc(F)c1)CC2 ZINC000012751759 523043687 /nfs/dbraw/zinc/04/36/87/523043687.db2.gz RNKFJNRVFNETMU-QHCPKHFHSA-N 1 2 444.503 4.630 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1cc(F)cc(F)c1)CC2 ZINC000012751759 523043697 /nfs/dbraw/zinc/04/36/97/523043697.db2.gz RNKFJNRVFNETMU-QHCPKHFHSA-N 1 2 444.503 4.630 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000036043040 523049658 /nfs/dbraw/zinc/04/96/58/523049658.db2.gz AZVFSRPVAAXRCW-DWXRJYCRSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036043040 523049663 /nfs/dbraw/zinc/04/96/63/523049663.db2.gz AZVFSRPVAAXRCW-DWXRJYCRSA-N 1 2 448.538 4.761 50 0 IJAALO COc1ccc(-c2noc(C[N@@H+]3CCCC[C@@H]3c3cccc(F)c3)n2)c(OC)c1OC ZINC000012577290 523286713 /nfs/dbraw/zinc/28/67/13/523286713.db2.gz ZNYOKAHMKJGTGE-GOSISDBHSA-N 1 2 427.476 4.629 50 0 IJAALO COc1ccc(-c2noc(C[N@H+]3CCCC[C@@H]3c3cccc(F)c3)n2)c(OC)c1OC ZINC000012577290 523286719 /nfs/dbraw/zinc/28/67/19/523286719.db2.gz ZNYOKAHMKJGTGE-GOSISDBHSA-N 1 2 427.476 4.629 50 0 IJAALO CCc1ccc(C(=O)N2CCCN(c3nc(C)[nH+]c(CC)c3Cc3ccccc3)CC2)cc1 ZINC000035769287 523883824 /nfs/dbraw/zinc/88/38/24/523883824.db2.gz FDCJSUKSCPWTKM-UHFFFAOYSA-N 1 2 442.607 4.853 50 0 IJAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC3CCCC3)CC2)c1 ZINC000021159593 524111787 /nfs/dbraw/zinc/11/17/87/524111787.db2.gz KRNWDSRRCLGKOP-UHFFFAOYSA-N 1 2 430.596 4.977 50 0 IJAALO Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)[N@H+](C)Cc2ccccc2N2CCOCC2)c1 ZINC000012524874 524432876 /nfs/dbraw/zinc/43/28/76/524432876.db2.gz UBTIMPPIKPDMAD-HHHXNRCGSA-N 1 2 443.591 4.952 50 0 IJAALO Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)[N@@H+](C)Cc2ccccc2N2CCOCC2)c1 ZINC000012524874 524432888 /nfs/dbraw/zinc/43/28/88/524432888.db2.gz UBTIMPPIKPDMAD-HHHXNRCGSA-N 1 2 443.591 4.952 50 0 IJAALO COc1ccccc1N1CC[NH+]([C@@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)C2)CC1 ZINC000020538718 524559820 /nfs/dbraw/zinc/55/98/20/524559820.db2.gz XSFSFULODWJHPX-OAQYLSRUSA-N 1 2 433.518 4.501 50 0 IJAALO COc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4cc[nH+]c4)ncn3)cc2)cc1Cl ZINC000035598131 524578590 /nfs/dbraw/zinc/57/85/90/524578590.db2.gz KVGOSLTWMPBDPQ-UHFFFAOYSA-N 1 2 435.875 4.712 50 0 IJAALO C[C@H](NC(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl ZINC000022917463 524953248 /nfs/dbraw/zinc/95/32/48/524953248.db2.gz HGSQYOQVHVOMNE-HNNXBMFYSA-N 1 2 440.802 4.642 50 0 IJAALO C[C@H](NC(=O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl ZINC000022917463 524953259 /nfs/dbraw/zinc/95/32/59/524953259.db2.gz HGSQYOQVHVOMNE-HNNXBMFYSA-N 1 2 440.802 4.642 50 0 IJAALO Cc1cc(N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)nc(C(C)C)[nH+]1 ZINC000012753481 525076273 /nfs/dbraw/zinc/07/62/73/525076273.db2.gz OAYNSZBMXJAILA-UHFFFAOYSA-N 1 2 447.564 4.741 50 0 IJAALO C[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)[C@@H](c1ccccc1)[NH+]1CCN(C)CC1 ZINC000035254125 525231861 /nfs/dbraw/zinc/23/18/61/525231861.db2.gz WRQCPSPDPJFJIU-LVXARBLLSA-N 1 2 429.564 4.586 50 0 IJAALO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(C)CC2)cc1 ZINC000022917865 525381423 /nfs/dbraw/zinc/38/14/23/525381423.db2.gz HSMGNJFIAORGRB-XMMPIXPASA-N 1 2 449.620 4.963 50 0 IJAALO Cc1ccc(-c2csc(=S)n2CC(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)cc1 ZINC000012758173 525780009 /nfs/dbraw/zinc/78/00/09/525780009.db2.gz JWJOSFBFFBHHKO-OAQYLSRUSA-N 1 2 434.590 4.894 50 0 IJAALO C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1 ZINC000012907048 525918589 /nfs/dbraw/zinc/91/85/89/525918589.db2.gz DAOYDNZRLOHFPB-CQSZACIVSA-N 1 2 438.391 4.544 50 0 IJAALO COc1cccc(N2CC[NH+](CC(=O)N3c4ccccc4Sc4ccccc43)CC2)c1 ZINC000035828011 526151801 /nfs/dbraw/zinc/15/18/01/526151801.db2.gz XTDGGNQZDBOEPQ-UHFFFAOYSA-N 1 2 431.561 4.647 50 0 IJAALO Cc1ccc(C(=O)Nc2nc(C[N@H+]3CCC[C@@H](C)C3)cs2)cc1NC(=O)c1ccco1 ZINC000012786794 526228783 /nfs/dbraw/zinc/22/87/83/526228783.db2.gz DTKNPWIDJDYGHX-OAHLLOKOSA-N 1 2 438.553 4.781 50 0 IJAALO Cc1ccc(C(=O)Nc2nc(C[N@@H+]3CCC[C@@H](C)C3)cs2)cc1NC(=O)c1ccco1 ZINC000012786794 526228792 /nfs/dbraw/zinc/22/87/92/526228792.db2.gz DTKNPWIDJDYGHX-OAHLLOKOSA-N 1 2 438.553 4.781 50 0 IJAALO O=C(NCc1ccccc1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158854 526731763 /nfs/dbraw/zinc/73/17/63/526731763.db2.gz BCDDLZXSOQJKOW-UHFFFAOYSA-N 1 2 442.538 4.757 50 0 IJAALO Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000021135181 526907659 /nfs/dbraw/zinc/90/76/59/526907659.db2.gz DLDVEDFFEXNEQO-UHFFFAOYSA-N 1 2 446.573 4.864 50 0 IJAALO O=S(=O)(Cc1cccc(Cl)c1)NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767575 527193718 /nfs/dbraw/zinc/19/37/18/527193718.db2.gz DEFZDPKWRHYCMN-JOCHJYFZSA-N 1 2 447.025 4.621 50 0 IJAALO O=S(=O)(Cc1cccc(Cl)c1)NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767575 527193721 /nfs/dbraw/zinc/19/37/21/527193721.db2.gz DEFZDPKWRHYCMN-JOCHJYFZSA-N 1 2 447.025 4.621 50 0 IJAALO O=C(NC1CCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000035512305 527518031 /nfs/dbraw/zinc/51/80/31/527518031.db2.gz CCGVXVBGSWAVKN-UHFFFAOYSA-N 1 2 432.543 4.763 50 0 IJAALO O[C@@H](CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000012588762 527663564 /nfs/dbraw/zinc/66/35/64/527663564.db2.gz SSZDZJKQLODIIC-FQEVSTJZSA-N 1 2 446.979 4.871 50 0 IJAALO O=C(Nc1ccc(Cl)cc1)c1coc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)n1 ZINC000034678286 555797230 /nfs/dbraw/zinc/79/72/30/555797230.db2.gz NJPKMDSPQBCMTK-UHFFFAOYSA-N 1 2 445.350 4.552 50 0 IJAALO O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)o1 ZINC000034684735 555820736 /nfs/dbraw/zinc/82/07/36/555820736.db2.gz XBKRVWAIHBINFM-UHFFFAOYSA-N 1 2 443.469 4.551 50 0 IJAALO CC(C)n1c2ccccc2[nH+]c1N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000034907229 555921058 /nfs/dbraw/zinc/92/10/58/555921058.db2.gz SCJFPVFDBCUUJC-UHFFFAOYSA-N 1 2 435.616 4.854 50 0 IJAALO Cc1cc(Cn2c(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c3c2=O)no1 ZINC000008745908 556209394 /nfs/dbraw/zinc/20/93/94/556209394.db2.gz GYOFNJUESXCARL-UHFFFAOYSA-N 1 2 426.567 4.517 50 0 IJAALO Brc1ccc(-c2nnc(C[N@@H+](Cc3cccs3)C[C@H]3CCCO3)o2)s1 ZINC000032772747 556335544 /nfs/dbraw/zinc/33/55/44/556335544.db2.gz MHWKOBFDEKSYSD-GFCCVEGCSA-N 1 2 440.388 4.803 50 0 IJAALO Brc1ccc(-c2nnc(C[N@H+](Cc3cccs3)C[C@H]3CCCO3)o2)s1 ZINC000032772747 556335550 /nfs/dbraw/zinc/33/55/50/556335550.db2.gz MHWKOBFDEKSYSD-GFCCVEGCSA-N 1 2 440.388 4.803 50 0 IJAALO Brc1ccc(-c2nnc(C[N@@H+](Cc3cccs3)C[C@@H]3CCCO3)o2)s1 ZINC000032772745 556335631 /nfs/dbraw/zinc/33/56/31/556335631.db2.gz MHWKOBFDEKSYSD-LBPRGKRZSA-N 1 2 440.388 4.803 50 0 IJAALO Brc1ccc(-c2nnc(C[N@H+](Cc3cccs3)C[C@@H]3CCCO3)o2)s1 ZINC000032772745 556335633 /nfs/dbraw/zinc/33/56/33/556335633.db2.gz MHWKOBFDEKSYSD-LBPRGKRZSA-N 1 2 440.388 4.803 50 0 IJAALO C[N@@H+]1CCc2nc(NC(=O)c3ccccc3-c3ncc(-c4ccc(F)cc4)o3)sc2C1 ZINC000032795560 556357885 /nfs/dbraw/zinc/35/78/85/556357885.db2.gz JMDVKVBAHLDXEA-UHFFFAOYSA-N 1 2 434.496 4.844 50 0 IJAALO C[N@H+]1CCc2nc(NC(=O)c3ccccc3-c3ncc(-c4ccc(F)cc4)o3)sc2C1 ZINC000032795560 556357888 /nfs/dbraw/zinc/35/78/88/556357888.db2.gz JMDVKVBAHLDXEA-UHFFFAOYSA-N 1 2 434.496 4.844 50 0 IJAALO C[C@@H](c1nccs1)[N@H+](C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000012022293 556387042 /nfs/dbraw/zinc/38/70/42/556387042.db2.gz WBMDSGSCHXXUFD-KRWDZBQOSA-N 1 2 432.549 4.977 50 0 IJAALO C[C@@H](c1nccs1)[N@@H+](C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000012022293 556387046 /nfs/dbraw/zinc/38/70/46/556387046.db2.gz WBMDSGSCHXXUFD-KRWDZBQOSA-N 1 2 432.549 4.977 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1cc(C)ccc1C)CC2 ZINC000012978557 556423139 /nfs/dbraw/zinc/42/31/39/556423139.db2.gz CNHXNSQNZNZJGO-MHZLTWQESA-N 1 2 430.548 4.907 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1cc(C)ccc1C)CC2 ZINC000012978557 556423142 /nfs/dbraw/zinc/42/31/42/556423142.db2.gz CNHXNSQNZNZJGO-MHZLTWQESA-N 1 2 430.548 4.907 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc(C)cc1F)CC2 ZINC000012978586 556423181 /nfs/dbraw/zinc/42/31/81/556423181.db2.gz CTBACGOYAGUMSP-AREMUKBSSA-N 1 2 434.511 4.738 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc(C)cc1F)CC2 ZINC000012978586 556423182 /nfs/dbraw/zinc/42/31/82/556423182.db2.gz CTBACGOYAGUMSP-AREMUKBSSA-N 1 2 434.511 4.738 50 0 IJAALO O=C(C[N@H+]1CC=C(c2ccc(O)cc2)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000032851112 556431861 /nfs/dbraw/zinc/43/18/61/556431861.db2.gz NCXQYXBPKNJFDC-NRFANRHFSA-N 1 2 449.601 4.982 50 0 IJAALO O=C(C[N@@H+]1CC=C(c2ccc(O)cc2)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000032851112 556431865 /nfs/dbraw/zinc/43/18/65/556431865.db2.gz NCXQYXBPKNJFDC-NRFANRHFSA-N 1 2 449.601 4.982 50 0 IJAALO CCc1ccc2oc(C(=O)NC[C@@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)cc(=O)c2c1 ZINC000028288444 556448230 /nfs/dbraw/zinc/44/82/30/556448230.db2.gz NMVBGNUCPZMPNP-NRFANRHFSA-N 1 2 438.955 4.966 50 0 IJAALO Cc1c(C(=O)c2cccc3ccccc32)c2cccc3c2n1[C@@H](C[NH+]1CCOCC1)CO3 ZINC000028766051 556460560 /nfs/dbraw/zinc/46/05/60/556460560.db2.gz HQVHOQAKMCMIIM-FQEVSTJZSA-N 1 2 426.516 4.600 50 0 in-vitro IJAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3C)[C@@H](c3ccco3)C2)cc1 ZINC000013120918 556473224 /nfs/dbraw/zinc/47/32/24/556473224.db2.gz XINSPSHBJVEYQQ-HRAATJIYSA-N 1 2 435.549 4.647 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3C)[C@@H](c3ccco3)C2)cc1 ZINC000013120918 556473229 /nfs/dbraw/zinc/47/32/29/556473229.db2.gz XINSPSHBJVEYQQ-HRAATJIYSA-N 1 2 435.549 4.647 50 0 IJAALO Cc1cc2occ(CC(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)c2cc1C(C)C ZINC000032893712 556521322 /nfs/dbraw/zinc/52/13/22/556521322.db2.gz OSGMEQAPBZHHOC-UHFFFAOYSA-N 1 2 447.579 4.626 50 0 IJAALO COc1ccc([C@@H]2CCC[N@@H+]2Cc2cc(OC)c(OC)cc2Br)c(OC)c1 ZINC000015367303 556523346 /nfs/dbraw/zinc/52/33/46/556523346.db2.gz KYFPJTIISXLMTD-SFHVURJKSA-N 1 2 436.346 4.821 50 0 IJAALO COc1ccc([C@@H]2CCC[N@H+]2Cc2cc(OC)c(OC)cc2Br)c(OC)c1 ZINC000015367303 556523348 /nfs/dbraw/zinc/52/33/48/556523348.db2.gz KYFPJTIISXLMTD-SFHVURJKSA-N 1 2 436.346 4.821 50 0 IJAALO Cc1cc(Cl)ccc1-n1ncc2c1nc[nH+]c2N1CCN(c2cccc(Cl)c2)CC1 ZINC000015880920 556560525 /nfs/dbraw/zinc/56/05/25/556560525.db2.gz YZDRLXZAAWXORI-UHFFFAOYSA-N 1 2 439.350 4.757 50 0 IJAALO O=C(c1c[nH+]c2ccccc2c1N1CCN(c2ccccc2Cl)CC1)N1CCCCC1 ZINC000072328378 556725143 /nfs/dbraw/zinc/72/51/43/556725143.db2.gz PXKKRCHIOBVWNZ-UHFFFAOYSA-N 1 2 434.971 4.841 50 0 IJAALO Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[NH+]1CCN(c2cnccn2)CC1 ZINC000055120112 556735336 /nfs/dbraw/zinc/73/53/36/556735336.db2.gz GWENIXMCOYQPTO-UHFFFAOYSA-N 1 2 427.508 4.555 50 0 IJAALO O=c1nc(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)[nH]c2sc(-c3ccccc3)cc21 ZINC000058171264 556768349 /nfs/dbraw/zinc/76/83/49/556768349.db2.gz RESSXRFUOSODBY-LJQANCHMSA-N 1 2 445.544 4.760 50 0 IJAALO O=c1nc(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)[nH]c2sc(-c3ccccc3)cc21 ZINC000058171264 556768352 /nfs/dbraw/zinc/76/83/52/556768352.db2.gz RESSXRFUOSODBY-LJQANCHMSA-N 1 2 445.544 4.760 50 0 IJAALO Cc1ccccc1CNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002543 556830937 /nfs/dbraw/zinc/83/09/37/556830937.db2.gz VCCUCSMORYVGAN-UHFFFAOYSA-N 1 2 436.559 4.800 50 0 IJAALO CC(C)N(C(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(C)C ZINC000008725897 556843489 /nfs/dbraw/zinc/84/34/89/556843489.db2.gz TUUZGBLMZFMTGY-SFHVURJKSA-N 1 2 447.624 4.691 50 0 IJAALO COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000019939648 556953249 /nfs/dbraw/zinc/95/32/49/556953249.db2.gz HBJWCMJQUJZMMA-UHFFFAOYSA-N 1 2 449.601 4.736 50 0 IJAALO COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000019939648 556953251 /nfs/dbraw/zinc/95/32/51/556953251.db2.gz HBJWCMJQUJZMMA-UHFFFAOYSA-N 1 2 449.601 4.736 50 0 IJAALO CCOC(=O)c1ccc2c(c1)N(Cc1cn3ccccc3[nH+]1)C(=O)c1ccccc1S2 ZINC000033267381 556981897 /nfs/dbraw/zinc/98/18/97/556981897.db2.gz XMTZFZNYYDDOHB-UHFFFAOYSA-N 1 2 429.501 4.823 50 0 IJAALO C[C@@H](NC(=O)c1ccc(F)cc1)[C@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023181243 557045412 /nfs/dbraw/zinc/04/54/12/557045412.db2.gz LBBOTFUYMWJUOG-NTKDMRAZSA-N 1 2 437.584 4.565 50 0 IJAALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4ccc(C)cc4Cl)CC3)n2)cc1 ZINC000049403494 557099245 /nfs/dbraw/zinc/09/92/45/557099245.db2.gz NHYIEVSWISUMBC-UHFFFAOYSA-N 1 2 440.931 4.525 50 0 IJAALO O=S(=O)(Nc1ccccc1-c1cn2c([nH+]1)CCCC2)c1ccc(OC(F)(F)F)cc1 ZINC000585150596 557110598 /nfs/dbraw/zinc/11/05/98/557110598.db2.gz WFDOMBCIOSUUFI-UHFFFAOYSA-N 1 2 437.443 4.586 50 0 IJAALO CCN(CC)C(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1ccc(Br)cc1 ZINC000004786915 557119718 /nfs/dbraw/zinc/11/97/18/557119718.db2.gz CBXDYSKHIAMELZ-HXUWFJFHSA-N 1 2 439.357 4.956 50 0 IJAALO CC(=O)N1CCc2cc(NC(=O)c3ccccc3SCc3cn4ccccc4[nH+]3)ccc21 ZINC000023884229 557123829 /nfs/dbraw/zinc/12/38/29/557123829.db2.gz XJGGOMYZQSZQPQ-UHFFFAOYSA-N 1 2 442.544 4.788 50 0 IJAALO CCc1cc2c(ncnc2Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)s1 ZINC000024060635 557134400 /nfs/dbraw/zinc/13/44/00/557134400.db2.gz BLSCGGLSYKVSBL-LBPRGKRZSA-N 1 2 428.562 4.747 50 0 IJAALO Cn1c(CSc2nc3ccccc3s2)nn(CN2CCCc3[nH+]cccc32)c1=S ZINC000024760743 557164345 /nfs/dbraw/zinc/16/43/45/557164345.db2.gz KYZAMGSCFSHJAZ-UHFFFAOYSA-N 1 2 440.623 4.658 50 0 IJAALO CCc1[nH+]c(SC[C@H](O)COc2ccccc2F)nc(N)c1-c1ccc(Cl)cc1 ZINC000024843838 557173929 /nfs/dbraw/zinc/17/39/29/557173929.db2.gz WDQKLJCWAMCIHC-OAHLLOKOSA-N 1 2 433.936 4.613 50 0 IJAALO O=C(NC[C@H](c1cccs1)[NH+]1CCOCC1)c1cn(Cc2ccccc2)c2ccccc12 ZINC000025458359 557211107 /nfs/dbraw/zinc/21/11/07/557211107.db2.gz REPBKLUUAVXFMY-XMMPIXPASA-N 1 2 445.588 4.554 50 0 IJAALO Cc1ccc([C@@H](c2ccccc2C)[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000072265281 557250540 /nfs/dbraw/zinc/25/05/40/557250540.db2.gz WEPGVCZBYQIXGS-VWLOTQADSA-N 1 2 438.568 4.538 50 0 IJAALO Cc1cc(C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(F)cc3)CC2)n(C(C)(C)C)n1 ZINC000023332333 557344586 /nfs/dbraw/zinc/34/45/86/557344586.db2.gz LLUZAPDEPJUFFP-DEOSSOPVSA-N 1 2 434.559 4.633 50 0 IJAALO O=C(c1cccc2c1OCCO2)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023427106 557353677 /nfs/dbraw/zinc/35/36/77/557353677.db2.gz SKBHRXGAJCGHKV-XMMPIXPASA-N 1 2 448.950 4.659 50 0 IJAALO Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)cc1 ZINC000023432308 557355405 /nfs/dbraw/zinc/35/54/05/557355405.db2.gz QDPCKGYGMMYNKU-RUZDIDTESA-N 1 2 438.568 4.538 50 0 IJAALO O=C(NC1CC1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Cl)c2)n1 ZINC000036063998 568944945 /nfs/dbraw/zinc/94/49/45/568944945.db2.gz FFCUDADISOUIHH-UHFFFAOYSA-N 1 2 448.954 4.946 50 0 IJAALO O=C(NC1CC1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(Cl)c2)n1 ZINC000036063998 568944946 /nfs/dbraw/zinc/94/49/46/568944946.db2.gz FFCUDADISOUIHH-UHFFFAOYSA-N 1 2 448.954 4.946 50 0 IJAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCc3cccnc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082909 568946782 /nfs/dbraw/zinc/94/67/82/568946782.db2.gz OEZACWOEHSQXDX-UHFFFAOYSA-N 1 2 440.547 4.819 50 0 IJAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3cccnc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082909 568946786 /nfs/dbraw/zinc/94/67/86/568946786.db2.gz OEZACWOEHSQXDX-UHFFFAOYSA-N 1 2 440.547 4.819 50 0 IJAALO Cc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccccc1F)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147134 568962430 /nfs/dbraw/zinc/96/24/30/568962430.db2.gz PMUPHGFSKUWINQ-ZEQRLZLVSA-N 1 2 448.538 4.569 50 0 IJAALO Cc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccccc1F)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147134 568962433 /nfs/dbraw/zinc/96/24/33/568962433.db2.gz PMUPHGFSKUWINQ-ZEQRLZLVSA-N 1 2 448.538 4.569 50 0 IJAALO Cc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3F)C2)cc1 ZINC000036345430 569080706 /nfs/dbraw/zinc/08/07/06/569080706.db2.gz HGWBVYMDFOIOFT-AREMUKBSSA-N 1 2 427.523 4.870 50 0 IJAALO Cc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3F)C2)cc1 ZINC000036345430 569080707 /nfs/dbraw/zinc/08/07/07/569080707.db2.gz HGWBVYMDFOIOFT-AREMUKBSSA-N 1 2 427.523 4.870 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[N@@H+]1CCC[C@H](C)C1)S2 ZINC000036370431 569088488 /nfs/dbraw/zinc/08/84/88/569088488.db2.gz RPKHDHKQRPZVIK-BLLLJJGKSA-N 1 2 435.391 4.643 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[N@H+]1CCC[C@H](C)C1)S2 ZINC000036370431 569088490 /nfs/dbraw/zinc/08/84/90/569088490.db2.gz RPKHDHKQRPZVIK-BLLLJJGKSA-N 1 2 435.391 4.643 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3C)[C@H](c3ccco3)C2)cc1 ZINC000036450919 569111282 /nfs/dbraw/zinc/11/12/82/569111282.db2.gz XINSPSHBJVEYQQ-KKSFZXQISA-N 1 2 435.549 4.647 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3C)[C@H](c3ccco3)C2)cc1 ZINC000036450919 569111283 /nfs/dbraw/zinc/11/12/83/569111283.db2.gz XINSPSHBJVEYQQ-KKSFZXQISA-N 1 2 435.549 4.647 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3C)[C@H](c3ccco3)C2)cc1 ZINC000036450917 569111298 /nfs/dbraw/zinc/11/12/98/569111298.db2.gz XINSPSHBJVEYQQ-IERDGZPVSA-N 1 2 435.549 4.647 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCc4sccc4[C@H]3C)[C@H](c3ccco3)C2)cc1 ZINC000036450917 569111299 /nfs/dbraw/zinc/11/12/99/569111299.db2.gz XINSPSHBJVEYQQ-IERDGZPVSA-N 1 2 435.549 4.647 50 0 IJAALO Cc1nnc(-c2cccc(NC(=O)[C@@H](c3ccc(Br)cc3)[NH+]3CCCC3)c2)o1 ZINC000079097167 569325404 /nfs/dbraw/zinc/32/54/04/569325404.db2.gz DOULPYSZJBPDIO-LJQANCHMSA-N 1 2 441.329 4.583 50 0 IJAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)N[C@@H](C)CCc3ccccc3)cc12 ZINC000020183212 569355514 /nfs/dbraw/zinc/35/55/14/569355514.db2.gz BBLPGKQBFYBTOO-IBGZPJMESA-N 1 2 434.609 4.688 50 0 IJAALO C[C@H](NC(=O)C1CCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)CC1)c1ccccc1 ZINC000096124040 569385444 /nfs/dbraw/zinc/38/54/44/569385444.db2.gz SZOSXUWYCYZNOI-IBGZPJMESA-N 1 2 425.536 4.514 50 0 IJAALO CC[C@@H](C)c1nc(N2CCN(C(=O)NC(C)(C)C)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317002 569393011 /nfs/dbraw/zinc/39/30/11/569393011.db2.gz XHOKTYJEFHTCLF-QGZVFWFLSA-N 1 2 441.595 4.659 50 0 IJAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1cc(C)ccc1C ZINC000096317336 569393309 /nfs/dbraw/zinc/39/33/09/569393309.db2.gz HXFVXNPPMKYBGM-UHFFFAOYSA-N 1 2 434.628 4.819 50 0 IJAALO Cc1cccc(Cc2c(C)[nH+]c(CC(C)C)nc2N2CCN(C(=O)NC(C)(C)C)CC2)c1 ZINC000096317505 569393473 /nfs/dbraw/zinc/39/34/73/569393473.db2.gz VCVDCHJNGMNKJD-UHFFFAOYSA-N 1 2 437.632 4.513 50 0 IJAALO CC[C@H](c1nnc(SCc2nnc(-c3ccccc3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000003552213 569453831 /nfs/dbraw/zinc/45/38/31/569453831.db2.gz VJVQOQATLCGTDL-LJQANCHMSA-N 1 2 434.569 4.681 50 0 IJAALO Cc1ccc(N2C(=O)[C@@H](C)S[C@@]23c2ccccc2N(C[NH+]2CCC(C)CC2)C3=O)cc1C ZINC000003638935 569455493 /nfs/dbraw/zinc/45/54/93/569455493.db2.gz UEZYBTFBHMCMEP-FQRUVTKNSA-N 1 2 449.620 4.661 50 0 IJAALO COc1ccccc1-c1cc(C(=O)NCC2CCC(c3[nH+]c4ccccc4n3C)CC2)[nH]n1 ZINC000038671727 569466556 /nfs/dbraw/zinc/46/65/56/569466556.db2.gz UJNFRWRNWVIEJA-UHFFFAOYSA-N 1 2 443.551 4.676 50 0 IJAALO Cc1cccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(F)cc43)CC2)c1 ZINC000067288144 569467413 /nfs/dbraw/zinc/46/74/13/569467413.db2.gz DVRVSYWNJZUBKW-UHFFFAOYSA-N 1 2 432.543 4.635 50 0 IJAALO CCOC(=O)N1CC[NH+](CCO[C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000039476242 569481687 /nfs/dbraw/zinc/48/16/87/569481687.db2.gz QSKVQHJTXGBYJR-HXUWFJFHSA-N 1 2 447.000 4.879 50 0 IJAALO O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(-c2cn3c([nH+]2)CCCC3)cc1 ZINC000040156295 569494077 /nfs/dbraw/zinc/49/40/77/569494077.db2.gz GSQPAPCKDJBENX-UHFFFAOYSA-N 1 2 436.943 4.689 50 0 IJAALO O=C(Nc1cccc(-c2cn3c([nH+]2)CCCC3)c1)C1(S(=O)(=O)c2ccccc2)CCCC1 ZINC000040156290 569494106 /nfs/dbraw/zinc/49/41/06/569494106.db2.gz IKDMQTPSOBSIAY-UHFFFAOYSA-N 1 2 449.576 4.612 50 0 IJAALO COc1cccc(-n2c(=O)c3ccccc3nc2SCc2cn3cc(Cl)ccc3[nH+]2)c1 ZINC000009166799 569508972 /nfs/dbraw/zinc/50/89/72/569508972.db2.gz YTOSSQGIMKBGHD-UHFFFAOYSA-N 1 2 448.935 4.988 50 0 IJAALO Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009292012 569519919 /nfs/dbraw/zinc/51/99/19/569519919.db2.gz VOJIKKIHFNFQCI-DHIUTWEWSA-N 1 2 427.895 4.848 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 ZINC000009308096 569521424 /nfs/dbraw/zinc/52/14/24/569521424.db2.gz JFBYZOCFUGMXNC-UHFFFAOYSA-N 1 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Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2nc3ccccc3s2)c(C)c1 ZINC000009517763 569543821 /nfs/dbraw/zinc/54/38/21/569543821.db2.gz LKFQCJDCZOQJTF-UHFFFAOYSA-N 1 2 446.561 4.773 50 0 IJAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)n1 ZINC000009572439 569547747 /nfs/dbraw/zinc/54/77/47/569547747.db2.gz UMWOVRAJSCIJMB-UHFFFAOYSA-N 1 2 433.537 4.914 50 0 IJAALO Cc1[nH]c2ccccc2c1C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000009730012 569564358 /nfs/dbraw/zinc/56/43/58/569564358.db2.gz WOMVHMNYPFIZFI-HNNXBMFYSA-N 1 2 437.544 4.794 50 0 IJAALO COc1ccc(Cl)cc1NC(=O)C[N@H+](C)Cc1c(-c2ccccc2)nc2sccn12 ZINC000009731575 569564636 /nfs/dbraw/zinc/56/46/36/569564636.db2.gz MOQWNAMAFUPTFR-UHFFFAOYSA-N 1 2 440.956 4.795 50 0 IJAALO COc1ccc(Cl)cc1NC(=O)C[N@@H+](C)Cc1c(-c2ccccc2)nc2sccn12 ZINC000009731575 569564637 /nfs/dbraw/zinc/56/46/37/569564637.db2.gz MOQWNAMAFUPTFR-UHFFFAOYSA-N 1 2 440.956 4.795 50 0 IJAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)c1ccc2c(c1)CCC2 ZINC000009952461 569574559 /nfs/dbraw/zinc/57/45/59/569574559.db2.gz HCSUGAPXPGDMIE-HOTGVXAUSA-N 1 2 438.572 4.881 50 0 IJAALO O=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004258053 132271480 /nfs/dbraw/zinc/27/14/80/132271480.db2.gz GIAZQHAECZWGPF-UHFFFAOYSA-N 1 2 442.346 4.930 50 0 IJAALO CCN(CC)C(=O)c1ccc(NC(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000012576993 520551074 /nfs/dbraw/zinc/55/10/74/520551074.db2.gz YXJFBLGFCINXNA-FQEVSTJZSA-N 1 2 436.581 4.554 50 0 IJAALO CCN(CC)C(=O)c1ccc(NC(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000012576993 520551081 /nfs/dbraw/zinc/55/10/81/520551081.db2.gz YXJFBLGFCINXNA-FQEVSTJZSA-N 1 2 436.581 4.554 50 0 IJAALO CCOc1ccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)CC2)cc1 ZINC000021795360 521087070 /nfs/dbraw/zinc/08/70/70/521087070.db2.gz XZCVTKWAEYDUDE-UHFFFAOYSA-N 1 2 446.555 4.590 50 0 IJAALO CC[C@@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(C)c2)CC1)c1ccccc1 ZINC000035887766 521822168 /nfs/dbraw/zinc/82/21/68/521822168.db2.gz UWKHMQPVGXCENH-RUZDIDTESA-N 1 2 442.607 4.835 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccc(C)cc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040794 523036839 /nfs/dbraw/zinc/03/68/39/523036839.db2.gz JFPSPOFSVICVDI-XMMPIXPASA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccc(C)cc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040794 523036850 /nfs/dbraw/zinc/03/68/50/523036850.db2.gz JFPSPOFSVICVDI-XMMPIXPASA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000036043038 523049183 /nfs/dbraw/zinc/04/91/83/523049183.db2.gz AZVFSRPVAAXRCW-QYBDOPJKSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036043038 523049190 /nfs/dbraw/zinc/04/91/90/523049190.db2.gz AZVFSRPVAAXRCW-QYBDOPJKSA-N 1 2 448.538 4.761 50 0 IJAALO COc1ccc(-c2nc(C[N@@H+]3CCC[C@@H](C(=O)c4cccs4)C3)c(C)o2)c(OC)c1 ZINC000020454691 523203734 /nfs/dbraw/zinc/20/37/34/523203734.db2.gz XQMDKBDGJPIXMV-MRXNPFEDSA-N 1 2 426.538 4.824 50 0 IJAALO COc1ccc(-c2nc(C[N@H+]3CCC[C@@H](C(=O)c4cccs4)C3)c(C)o2)c(OC)c1 ZINC000020454691 523203749 /nfs/dbraw/zinc/20/37/49/523203749.db2.gz XQMDKBDGJPIXMV-MRXNPFEDSA-N 1 2 426.538 4.824 50 0 IJAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)CC3CCCC3)C2)cc1 ZINC000012451688 523479723 /nfs/dbraw/zinc/47/97/23/523479723.db2.gz VJVVPVXFEHAXMN-JOCHJYFZSA-N 1 2 425.573 4.504 50 0 IJAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)CC3CCCC3)C2)cc1 ZINC000012451688 523479741 /nfs/dbraw/zinc/47/97/41/523479741.db2.gz VJVVPVXFEHAXMN-JOCHJYFZSA-N 1 2 425.573 4.504 50 0 IJAALO COc1ccc(C(=O)C2CC[NH+](Cn3ccn(-c4cccc(OC)c4)c3=S)CC2)cc1 ZINC000012544051 523574930 /nfs/dbraw/zinc/57/49/30/523574930.db2.gz FZTSGICBBFBGFW-UHFFFAOYSA-N 1 2 437.565 4.578 50 0 IJAALO COc1ccc(C)cc1NC(=O)Nc1ccc(Nc2cc(-n3cccn3)nc(C)[nH+]2)cc1 ZINC000035597386 523834299 /nfs/dbraw/zinc/83/42/99/523834299.db2.gz FNQCWHGHAKNVQW-UHFFFAOYSA-N 1 2 429.484 4.675 50 0 IJAALO COc1ccc(CNC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023328686 524057677 /nfs/dbraw/zinc/05/76/77/524057677.db2.gz BGPFWJLHBICJBR-VWLOTQADSA-N 1 2 449.982 4.965 50 0 IJAALO Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)C1 ZINC000012433759 524986793 /nfs/dbraw/zinc/98/67/93/524986793.db2.gz FAGLFUWTHUGGAB-GOSISDBHSA-N 1 2 434.515 4.795 50 0 IJAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cccc(C)c4C)CC3)[nH+]c(C)n2)cc1 ZINC000021795356 525322674 /nfs/dbraw/zinc/32/26/74/525322674.db2.gz ZFHIEXBUXJROGM-UHFFFAOYSA-N 1 2 430.556 4.808 50 0 IJAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1 ZINC000012799545 526006757 /nfs/dbraw/zinc/00/67/57/526006757.db2.gz JHSYCDPJYLWCRD-ZDUSSCGKSA-N 1 2 441.463 4.536 50 0 IJAALO C[C@H](C(=O)Nc1ccc2ccccc2c1)N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000022784631 526149449 /nfs/dbraw/zinc/14/94/49/526149449.db2.gz KLSLKMDLBURRPC-LJQANCHMSA-N 1 2 437.971 4.517 50 0 IJAALO O=C(c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020556908 526914291 /nfs/dbraw/zinc/91/42/91/526914291.db2.gz CMZVDOGTBDNBOB-UHFFFAOYSA-N 1 2 448.998 4.888 50 0 IJAALO Cc1nc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000021795563 527002525 /nfs/dbraw/zinc/00/25/25/527002525.db2.gz BVFCYKSPUXBQDM-UHFFFAOYSA-N 1 2 438.919 4.663 50 0 IJAALO O=C(Cc1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000023325913 527278660 /nfs/dbraw/zinc/27/86/60/527278660.db2.gz AZEWOFOTUDPBTH-RUZDIDTESA-N 1 2 449.392 4.925 50 0 IJAALO COc1cccc(Oc2nc(N3CCCC3)nc3c2C[N@H+](Cc2ccc(C)cc2)CC3)c1 ZINC000034755546 555900413 /nfs/dbraw/zinc/90/04/13/555900413.db2.gz GTRSFDFPXIEGLN-UHFFFAOYSA-N 1 2 430.552 4.744 50 0 IJAALO COc1cccc(Oc2nc(N3CCCC3)nc3c2C[N@@H+](Cc2ccc(C)cc2)CC3)c1 ZINC000034755546 555900415 /nfs/dbraw/zinc/90/04/15/555900415.db2.gz GTRSFDFPXIEGLN-UHFFFAOYSA-N 1 2 430.552 4.744 50 0 IJAALO COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)ccc1O ZINC000009289577 556273739 /nfs/dbraw/zinc/27/37/39/556273739.db2.gz MIYPVLIJNWDHKV-HSZRJFAPSA-N 1 2 444.466 4.817 50 0 IJAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)c2ccccc2Br)cc1 ZINC000013811056 556312229 /nfs/dbraw/zinc/31/22/29/556312229.db2.gz PLIAWTJEFLGEMT-UHFFFAOYSA-N 1 2 439.338 4.861 50 0 IJAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4Cl)cc3n2)cc1 ZINC000013842566 556317871 /nfs/dbraw/zinc/31/78/71/556317871.db2.gz RTEVBWAANKNNBI-UHFFFAOYSA-N 1 2 434.931 4.876 50 0 IJAALO COc1ccc(CN2CC[NH+]([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1F ZINC000022919375 556339837 /nfs/dbraw/zinc/33/98/37/556339837.db2.gz LIBXAXQQXACVRJ-FQEVSTJZSA-N 1 2 447.554 4.646 50 0 IJAALO COc1ccc(C[NH+]2CCN([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1F ZINC000022919375 556339841 /nfs/dbraw/zinc/33/98/41/556339841.db2.gz LIBXAXQQXACVRJ-FQEVSTJZSA-N 1 2 447.554 4.646 50 0 IJAALO COc1ccc(-n2ccnc2C[N@@H+]2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1 ZINC000011663804 556344824 /nfs/dbraw/zinc/34/48/24/556344824.db2.gz YLNYIRMTDWZBGB-NRFANRHFSA-N 1 2 433.552 4.763 50 0 IJAALO COc1ccc(-n2ccnc2C[N@H+]2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1 ZINC000011663804 556344830 /nfs/dbraw/zinc/34/48/30/556344830.db2.gz YLNYIRMTDWZBGB-NRFANRHFSA-N 1 2 433.552 4.763 50 0 IJAALO CC1CC[NH+](Cc2csc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)n2)CC1 ZINC000014527501 556420022 /nfs/dbraw/zinc/42/00/22/556420022.db2.gz CEDFOYHKXQJERT-UHFFFAOYSA-N 1 2 430.574 4.974 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc(C)cc1F)CC2 ZINC000012978584 556423116 /nfs/dbraw/zinc/42/31/16/556423116.db2.gz CTBACGOYAGUMSP-SANMLTNESA-N 1 2 434.511 4.738 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc(C)cc1F)CC2 ZINC000012978584 556423119 /nfs/dbraw/zinc/42/31/19/556423119.db2.gz CTBACGOYAGUMSP-SANMLTNESA-N 1 2 434.511 4.738 50 0 IJAALO CC[NH+](CC)[C@H](CNC(=O)c1cc(=O)c2cc(C)cc(C)c2o1)c1ccccc1Cl ZINC000028289029 556448899 /nfs/dbraw/zinc/44/88/99/556448899.db2.gz VLZKSTRMQGXIIP-HXUWFJFHSA-N 1 2 426.944 4.876 50 0 IJAALO O=C(NCc1ccccc1F)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000013068591 556452543 /nfs/dbraw/zinc/45/25/43/556452543.db2.gz DDJHICUBQNEXMI-UHFFFAOYSA-N 1 2 425.507 4.862 50 0 IJAALO O=C(NCc1ccccc1F)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000013068591 556452545 /nfs/dbraw/zinc/45/25/45/556452545.db2.gz DDJHICUBQNEXMI-UHFFFAOYSA-N 1 2 425.507 4.862 50 0 IJAALO O=C(CC1=CSC2=[NH+]CCN12)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 ZINC000014949771 556460255 /nfs/dbraw/zinc/46/02/55/556460255.db2.gz BQPDUKADIWETBP-LJQANCHMSA-N 1 2 447.560 4.550 50 0 IJAALO COc1ccc(F)c(-c2nc(C[NH+]3CCN(c4nc5ccccc5s4)CC3)c(C)o2)c1 ZINC000015072042 556496578 /nfs/dbraw/zinc/49/65/78/556496578.db2.gz XBDKARKHHYOPLF-UHFFFAOYSA-N 1 2 438.528 4.730 50 0 IJAALO CCCn1cc(C[N@@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)n1 ZINC000015073943 556498080 /nfs/dbraw/zinc/49/80/80/556498080.db2.gz LJZTWGUFBHESBC-QHCPKHFHSA-N 1 2 433.556 4.782 50 0 IJAALO CCCn1cc(C[N@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)n1 ZINC000015073943 556498083 /nfs/dbraw/zinc/49/80/83/556498083.db2.gz LJZTWGUFBHESBC-QHCPKHFHSA-N 1 2 433.556 4.782 50 0 IJAALO COc1cccc(NC(=O)Nc2ccc(CC3=[NH+]CCc4cc(OC)c(OC)cc43)cc2)c1 ZINC000033892589 556568998 /nfs/dbraw/zinc/56/89/98/556568998.db2.gz PMGGNRAIAPYQHZ-UHFFFAOYSA-N 1 2 445.519 4.944 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)Cc1csc(-c2cccs2)n1)c1ccc(Cl)cc1 ZINC000016263145 556595104 /nfs/dbraw/zinc/59/51/04/556595104.db2.gz BBNUNEDMAMSWAC-GOSISDBHSA-N 1 2 428.970 4.707 50 0 IJAALO Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)[N@H+](C)Cc1ccc(Br)cc1 ZINC000016677721 556622673 /nfs/dbraw/zinc/62/26/73/556622673.db2.gz NQNVBKMOPBGPLE-JOCHJYFZSA-N 1 2 448.368 4.955 50 0 IJAALO Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)[N@@H+](C)Cc1ccc(Br)cc1 ZINC000016677721 556622675 /nfs/dbraw/zinc/62/26/75/556622675.db2.gz NQNVBKMOPBGPLE-JOCHJYFZSA-N 1 2 448.368 4.955 50 0 IJAALO CCOc1cc(C[N@H+](C)[C@@H](c2nnnn2-c2ccccc2C)c2ccccc2)ccc1OC ZINC000016677741 556622934 /nfs/dbraw/zinc/62/29/34/556622934.db2.gz JKQCAPYXHFJZBY-RUZDIDTESA-N 1 2 443.551 4.599 50 0 IJAALO CCOc1cc(C[N@@H+](C)[C@@H](c2nnnn2-c2ccccc2C)c2ccccc2)ccc1OC ZINC000016677741 556622936 /nfs/dbraw/zinc/62/29/36/556622936.db2.gz JKQCAPYXHFJZBY-RUZDIDTESA-N 1 2 443.551 4.599 50 0 IJAALO CCc1cc2c(nc(SCc3cn4cc(Cl)ccc4[nH+]3)n(CCCOC)c2=O)s1 ZINC000011774910 556655006 /nfs/dbraw/zinc/65/50/06/556655006.db2.gz CLSUEKVIQWZHGM-UHFFFAOYSA-N 1 2 449.001 4.650 50 0 IJAALO CC[C@H](c1nnc(S[C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)n1Cc1ccccc1)[NH+](C)C ZINC000248079768 556661067 /nfs/dbraw/zinc/66/10/67/556661067.db2.gz CMJQKJBYBWXGRB-ANTGDGSKSA-N 1 2 443.661 4.609 50 0 IJAALO CCc1nc(CN2CC[NH+]([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cs1 ZINC000057991921 556750980 /nfs/dbraw/zinc/75/09/80/556750980.db2.gz MQQOAYNYIUWUCL-LJQANCHMSA-N 1 2 434.609 4.517 50 0 IJAALO O=C(NCc1cn2cc(Cl)ccc2[nH+]1)NCc1ccc(-c2ccc3c(c2)CCO3)cc1 ZINC000058159740 556764082 /nfs/dbraw/zinc/76/40/82/556764082.db2.gz IMUHYJFDBMRRBQ-UHFFFAOYSA-N 1 2 432.911 4.589 50 0 IJAALO COc1ccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1Cl ZINC000058161248 556765112 /nfs/dbraw/zinc/76/51/12/556765112.db2.gz RQMRJSFVRKQMEB-DEOSSOPVSA-N 1 2 435.955 4.851 50 0 IJAALO O=C(c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1)N1CCCCCC1 ZINC000065002215 556830550 /nfs/dbraw/zinc/83/05/50/556830550.db2.gz MMFWSUKTDBOBDE-UHFFFAOYSA-N 1 2 432.543 4.717 50 0 IJAALO CCN(CC)c1ccc(NC(=O)C2CCN(c3ccc(-n4cccc4)c[nH+]3)CC2)c(C)c1 ZINC000033106217 556858567 /nfs/dbraw/zinc/85/85/67/556858567.db2.gz MCRBKOHZQYIIQT-UHFFFAOYSA-N 1 2 431.584 4.882 50 0 IJAALO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2c1C(=O)C[C@H](/C=C/c1ccccc1)C2 ZINC000019921524 556943949 /nfs/dbraw/zinc/94/39/49/556943949.db2.gz SFNBSQWHFMXOOS-JHUUHBRDSA-N 1 2 438.575 4.566 50 0 IJAALO Cc1oc(-c2ccccc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2 ZINC000033287190 557064369 /nfs/dbraw/zinc/06/43/69/557064369.db2.gz MKOJEBGMXIGXRW-UHFFFAOYSA-N 1 2 444.560 4.996 50 0 IJAALO Cc1oc(-c2ccccc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2 ZINC000033287190 557064374 /nfs/dbraw/zinc/06/43/74/557064374.db2.gz MKOJEBGMXIGXRW-UHFFFAOYSA-N 1 2 444.560 4.996 50 0 IJAALO CC(C)CNC(=O)COc1ccc(-c2csc3ccccc32)cc1C[NH+]1CCOCC1 ZINC000023128649 557065788 /nfs/dbraw/zinc/06/57/88/557065788.db2.gz FIXYHYMYDSOVTO-UHFFFAOYSA-N 1 2 438.593 4.552 50 0 IJAALO Cc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4ccccc4C(F)(F)F)CC3)n2)cc1 ZINC000049403298 557098835 /nfs/dbraw/zinc/09/88/35/557098835.db2.gz FFNUNBXYXXXLIT-UHFFFAOYSA-N 1 2 444.457 4.882 50 0 IJAALO C[N@@H+](Cc1ccc2ccccc2c1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000023982513 557129340 /nfs/dbraw/zinc/12/93/40/557129340.db2.gz CUQCBNCMUVGSLZ-UHFFFAOYSA-N 1 2 435.527 4.725 50 0 IJAALO C[N@H+](Cc1ccc2ccccc2c1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000023982513 557129345 /nfs/dbraw/zinc/12/93/45/557129345.db2.gz CUQCBNCMUVGSLZ-UHFFFAOYSA-N 1 2 435.527 4.725 50 0 IJAALO Cc1cc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2C(F)(F)F)no1 ZINC000026048763 557232977 /nfs/dbraw/zinc/23/29/77/557232977.db2.gz FCQFRKDDYAGXHN-UHFFFAOYSA-N 1 2 437.491 4.861 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1 ZINC000033423500 557396392 /nfs/dbraw/zinc/39/63/92/557396392.db2.gz DTSNAZNTIZPMQO-UHFFFAOYSA-N 1 2 429.568 4.655 50 0 IJAALO Oc1ccc2c(c1)Oc1ncnc(NCCCn3cc[nH+]c3)c1[C@@H]2c1ccccc1Cl ZINC000044928707 557541134 /nfs/dbraw/zinc/54/11/34/557541134.db2.gz UHPIRWWWTSCOTL-HXUWFJFHSA-N 1 2 433.899 4.820 50 0 IJAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000003586230 562936594 /nfs/dbraw/zinc/93/65/94/562936594.db2.gz KRLWLTZJIUBROQ-UHFFFAOYSA-N 1 2 432.145 4.835 50 0 IJAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000003586230 562936595 /nfs/dbraw/zinc/93/65/95/562936595.db2.gz KRLWLTZJIUBROQ-UHFFFAOYSA-N 1 2 432.145 4.835 50 0 IJAALO Cc1c2occ(C(C)(C)C)c2cc2c(C)c(CCC(=O)NCCCn3cc[nH+]c3)c(=O)oc12 ZINC000009187769 562968033 /nfs/dbraw/zinc/96/80/33/562968033.db2.gz SOCZILXFTHVQFG-UHFFFAOYSA-N 1 2 449.551 4.789 50 0 IJAALO CCc1[nH+]c(SCC(=O)c2ccc3c(c2)OCO3)nc(N)c1-c1ccc(Cl)cc1 ZINC000025588737 568736833 /nfs/dbraw/zinc/73/68/33/568736833.db2.gz ZVESLXORNBAURC-UHFFFAOYSA-N 1 2 427.913 4.645 50 0 IJAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccncc3)co2)Cc2ccccc2)cc1 ZINC000036072211 568945837 /nfs/dbraw/zinc/94/58/37/568945837.db2.gz VAAQJGWLGCBTFF-UHFFFAOYSA-N 1 2 426.520 4.510 50 0 IJAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccncc3)co2)Cc2ccccc2)cc1 ZINC000036072211 568945839 /nfs/dbraw/zinc/94/58/39/568945839.db2.gz VAAQJGWLGCBTFF-UHFFFAOYSA-N 1 2 426.520 4.510 50 0 IJAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)N3CCOCC3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073585 568946547 /nfs/dbraw/zinc/94/65/47/568946547.db2.gz YPEZYIXKEFDQTE-OAQYLSRUSA-N 1 2 433.552 4.527 50 0 IJAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)N3CCOCC3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073585 568946550 /nfs/dbraw/zinc/94/65/50/568946550.db2.gz YPEZYIXKEFDQTE-OAQYLSRUSA-N 1 2 433.552 4.527 50 0 IJAALO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccc(F)cc2)Cc2ccc(F)cc2F)cc1 ZINC000036104204 568952915 /nfs/dbraw/zinc/95/29/15/568952915.db2.gz PCUFMSCBHJLUGQ-OAQYLSRUSA-N 1 2 431.454 4.555 50 0 IJAALO COc1ccc(OC[C@H](O)C[N@@H+](Cc2ccc(F)cc2)Cc2ccc(F)cc2F)cc1 ZINC000036104204 568952917 /nfs/dbraw/zinc/95/29/17/568952917.db2.gz PCUFMSCBHJLUGQ-OAQYLSRUSA-N 1 2 431.454 4.555 50 0 IJAALO CCCc1ccc(S(=O)(=O)NCCn2c3ccccc3[nH+]c2CCc2ccccc2)cc1 ZINC000064888152 568979300 /nfs/dbraw/zinc/97/93/00/568979300.db2.gz FERKXZIFNWFXBP-UHFFFAOYSA-N 1 2 447.604 4.753 50 0 IJAALO COc1ccc(C(=O)c2c[nH+]c3ccc(F)cc3c2N2CCN(c3ccccc3)CC2)cc1 ZINC000036370366 569088568 /nfs/dbraw/zinc/08/85/68/569088568.db2.gz ZDPXIXIIOAHKIE-UHFFFAOYSA-N 1 2 441.506 4.940 50 0 IJAALO O=C(C[NH+](Cc1cccs1)Cc1cccs1)Nc1ccc(N2CCCC2=O)cc1 ZINC000009869361 569149371 /nfs/dbraw/zinc/14/93/71/569149371.db2.gz YTMQYXORARBUKG-UHFFFAOYSA-N 1 2 425.579 4.577 50 0 IJAALO C[C@H](NC(=O)c1ccc(F)cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000016891290 569165684 /nfs/dbraw/zinc/16/56/84/569165684.db2.gz BCFJHHKVTVDGLP-GAJHUEQPSA-N 1 2 441.547 4.708 50 0 IJAALO Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)[nH+]1 ZINC000017013433 569170574 /nfs/dbraw/zinc/17/05/74/569170574.db2.gz DYNIGQYYHMIMPI-UHFFFAOYSA-N 1 2 426.318 4.609 50 0 IJAALO CC(C)C(=O)N(Cc1nn(-c2ccccc2)c2c1C[N@H+](Cc1cccc(F)c1)CC2)C1CC1 ZINC000037379182 569189008 /nfs/dbraw/zinc/18/90/08/569189008.db2.gz ZUSXEJCABRXKII-UHFFFAOYSA-N 1 2 446.570 4.717 50 0 IJAALO CC(C)C(=O)N(Cc1nn(-c2ccccc2)c2c1C[N@@H+](Cc1cccc(F)c1)CC2)C1CC1 ZINC000037379182 569189009 /nfs/dbraw/zinc/18/90/09/569189009.db2.gz ZUSXEJCABRXKII-UHFFFAOYSA-N 1 2 446.570 4.717 50 0 IJAALO O=C(NCc1cn2cc(Br)ccc2[nH+]1)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F ZINC000078648461 569316709 /nfs/dbraw/zinc/31/67/09/569316709.db2.gz USYNCXNIDHWLLX-HUUCEWRRSA-N 1 2 438.247 4.536 50 0 IJAALO O=C(c1csc(CCc2ccccc2)n1)N1CCC(Cc2[nH]c3ccccc3[nH+]2)CC1 ZINC000328591887 569317053 /nfs/dbraw/zinc/31/70/53/569317053.db2.gz KQERGLILGVPSAL-UHFFFAOYSA-N 1 2 430.577 4.900 50 0 IJAALO C[C@H](CNc1nc(-c2ccccc2)nc2nc(-c3ccc(Cl)cc3)oc21)[NH+]1CCOCC1 ZINC000080346000 569362754 /nfs/dbraw/zinc/36/27/54/569362754.db2.gz ICRSVUHABOKZRD-MRXNPFEDSA-N 1 2 449.942 4.738 50 0 IJAALO O=C(C[NH+]1CCC(c2nnc(-c3ccsc3)o2)CC1)Nc1ccccc1C(F)(F)F ZINC000096024416 569380525 /nfs/dbraw/zinc/38/05/25/569380525.db2.gz OCJOXTIBKFRQFJ-UHFFFAOYSA-N 1 2 436.459 4.635 50 0 IJAALO CC(C)(C)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000056945372 569427927 /nfs/dbraw/zinc/42/79/27/569427927.db2.gz NLWXSPAQWDSMOH-XMMPIXPASA-N 1 2 431.580 4.870 50 0 IJAALO Cc1ccccc1N1CC[NH+](Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 ZINC000057427869 569434847 /nfs/dbraw/zinc/43/48/47/569434847.db2.gz BDZIBWLZBWFIMP-UHFFFAOYSA-N 1 2 440.547 4.946 50 0 IJAALO CCN(C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000003379679 569448747 /nfs/dbraw/zinc/44/87/47/569448747.db2.gz VZJGJGLIOUKAMH-MRXNPFEDSA-N 1 2 444.004 4.689 50 0 IJAALO CC[C@@H](c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1Cc1ccccc1)[NH+](C)C ZINC000003552678 569453821 /nfs/dbraw/zinc/45/38/21/569453821.db2.gz OTNXPTGOFSJYFG-NRFANRHFSA-N 1 2 433.581 4.795 50 0 IJAALO COC(=O)c1sc2nc(C[NH2+]Cc3ccccc3)nc(NCc3ccccc3)c2c1C ZINC000058450303 569454921 /nfs/dbraw/zinc/45/49/21/569454921.db2.gz SASVWVKJCFHTRX-UHFFFAOYSA-N 1 2 432.549 4.688 50 0 IJAALO Cc1ccc(N2C(=O)[C@H](C)S[C@]23c2ccccc2N(C[NH+]2CCC(C)CC2)C3=O)cc1C ZINC000003638938 569455512 /nfs/dbraw/zinc/45/55/12/569455512.db2.gz UEZYBTFBHMCMEP-FNZWTVRRSA-N 1 2 449.620 4.661 50 0 IJAALO Cc1ccccc1N1CCN(c2c(C(=O)N3CCCCC3)c[nH+]c3ccc(F)cc32)CC1 ZINC000067288191 569467439 /nfs/dbraw/zinc/46/74/39/569467439.db2.gz HNYUZNWVCOIRAH-UHFFFAOYSA-N 1 2 432.543 4.635 50 0 IJAALO Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009292015 569519927 /nfs/dbraw/zinc/51/99/27/569519927.db2.gz VOJIKKIHFNFQCI-GOTSBHOMSA-N 1 2 427.895 4.848 50 0 IJAALO COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)c(OC)c1 ZINC000009345173 569524049 /nfs/dbraw/zinc/52/40/49/569524049.db2.gz CYKXNCPBWSKQBA-PKTZIBPZSA-N 1 2 444.516 4.570 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1 ZINC000009517642 569543655 /nfs/dbraw/zinc/54/36/55/569543655.db2.gz WLCBZFIWUZEUII-UHFFFAOYSA-N 1 2 447.417 4.704 50 0 IJAALO CCc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N(CC)CC)cc(C)[nH+]3)cc2)cc1 ZINC000009572523 569547826 /nfs/dbraw/zinc/54/78/26/569547826.db2.gz BCWKHDWMOPLYLB-UHFFFAOYSA-N 1 2 439.585 4.738 50 0 IJAALO CCN(C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C1=CCCCC1 ZINC000009644010 569555968 /nfs/dbraw/zinc/55/59/68/569555968.db2.gz ATKLVZUWOWCCMM-INIZCTEOSA-N 1 2 448.036 4.942 50 0 IJAALO CC[N@H+](CCCNC(=O)c1cc2c(s1)c1ccccc1n(C)c2=O)c1cccc(C)c1 ZINC000009693056 569561123 /nfs/dbraw/zinc/56/11/23/569561123.db2.gz LAFPGYNWBPDBTQ-UHFFFAOYSA-N 1 2 433.577 4.708 50 0 IJAALO CC[N@@H+](CCCNC(=O)c1cc2c(s1)c1ccccc1n(C)c2=O)c1cccc(C)c1 ZINC000009693056 569561124 /nfs/dbraw/zinc/56/11/24/569561124.db2.gz LAFPGYNWBPDBTQ-UHFFFAOYSA-N 1 2 433.577 4.708 50 0 IJAALO C[C@H](c1nnc(SCc2cn3ccccc3n2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009729743 569564274 /nfs/dbraw/zinc/56/42/74/569564274.db2.gz AKFYUWIGYNQLBG-QGZVFWFLSA-N 1 2 436.560 4.893 50 0 IJAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)c1ccc2c(c1)CCC2 ZINC000009952468 569574579 /nfs/dbraw/zinc/57/45/79/569574579.db2.gz HCSUGAPXPGDMIE-JKSUJKDBSA-N 1 2 438.572 4.881 50 0 IJAALO Cc1ccc2sc(N(CCCn3cc[nH+]c3)C(=O)c3ccc4c(c3)OCCO4)nc2c1C ZINC000010381622 569581682 /nfs/dbraw/zinc/58/16/82/569581682.db2.gz DAYWUYQXBAGNGS-UHFFFAOYSA-N 1 2 448.548 4.618 50 0 IJAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)Nc4ccc(N5CCCC5=O)cc4)c3)cn2c1 ZINC000010390934 569581832 /nfs/dbraw/zinc/58/18/32/569581832.db2.gz MSJVYHXLIWTSSE-UHFFFAOYSA-N 1 2 440.503 4.601 50 0 IJAALO CC(C)(C)Nc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCCCC2)[nH+]1 ZINC000002192103 132248538 /nfs/dbraw/zinc/24/85/38/132248538.db2.gz POMIVUIRXMKGPO-UHFFFAOYSA-N 1 2 426.899 4.984 50 0 IJAALO Cc1cccc2[nH+]c(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCCO4)n21 ZINC000009289129 132312738 /nfs/dbraw/zinc/31/27/38/132312738.db2.gz UCRHUPULIVBSKT-UHFFFAOYSA-N 1 2 442.519 4.661 50 0 IJAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000020550391 519838521 /nfs/dbraw/zinc/83/85/21/519838521.db2.gz JFOWWJJLSWEQRB-UHFFFAOYSA-N 1 2 434.605 4.906 50 0 IJAALO CCC[C@@H](C(=O)OCC)[N@@H+](CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)CC(C)C ZINC000035844949 520601039 /nfs/dbraw/zinc/60/10/39/520601039.db2.gz ZHINIGKGIQUHKB-QHCPKHFHSA-N 1 2 446.563 4.637 50 0 IJAALO CCC[C@@H](C(=O)OCC)[N@H+](CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)CC(C)C ZINC000035844949 520601050 /nfs/dbraw/zinc/60/10/50/520601050.db2.gz ZHINIGKGIQUHKB-QHCPKHFHSA-N 1 2 446.563 4.637 50 0 IJAALO CCOc1ccc([C@@H]2CCC[N@@H+]2CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 ZINC000012596230 521245762 /nfs/dbraw/zinc/24/57/62/521245762.db2.gz AUOVXLCQTAEKPX-IGKIAQTJSA-N 1 2 443.547 4.800 50 0 IJAALO CCOc1ccc([C@@H]2CCC[N@H+]2CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 ZINC000012596230 521245769 /nfs/dbraw/zinc/24/57/69/521245769.db2.gz AUOVXLCQTAEKPX-IGKIAQTJSA-N 1 2 443.547 4.800 50 0 IJAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769180 522239600 /nfs/dbraw/zinc/23/96/00/522239600.db2.gz FBHSXQUNUYKUQJ-UHFFFAOYSA-N 1 2 448.998 4.862 50 0 IJAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000035889727 523710067 /nfs/dbraw/zinc/71/00/67/523710067.db2.gz LPNYMMQZCRCGRL-UHFFFAOYSA-N 1 2 434.971 4.939 50 0 IJAALO CC[C@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2F)CC1)c1ccccc1 ZINC000035887587 523763825 /nfs/dbraw/zinc/76/38/25/523763825.db2.gz HHJQPLOWGPNALE-QHCPKHFHSA-N 1 2 446.570 4.666 50 0 IJAALO CN1CCc2c3ccccc3[nH]c2[C@@H]1CC(=O)C[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000020758161 523997606 /nfs/dbraw/zinc/99/76/06/523997606.db2.gz STCPBUYCVAARLB-DQEYMECFSA-N 1 2 426.564 4.757 50 0 biogenic IJAALO CN1CCc2c3ccccc3[nH]c2[C@@H]1CC(=O)C[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000020758161 523997609 /nfs/dbraw/zinc/99/76/09/523997609.db2.gz STCPBUYCVAARLB-DQEYMECFSA-N 1 2 426.564 4.757 50 0 biogenic IJAALO Cc1ccc(C)c(NC(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)c1 ZINC000021795579 524152042 /nfs/dbraw/zinc/15/20/42/524152042.db2.gz QVVQZYNEEKHYDQ-UHFFFAOYSA-N 1 2 432.528 4.626 50 0 IJAALO Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)[N@H+](C)Cc2ccccc2N2CCOCC2)c1 ZINC000012524875 524434209 /nfs/dbraw/zinc/43/42/09/524434209.db2.gz UBTIMPPIKPDMAD-MHZLTWQESA-N 1 2 443.591 4.952 50 0 IJAALO Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)[N@@H+](C)Cc2ccccc2N2CCOCC2)c1 ZINC000012524875 524434218 /nfs/dbraw/zinc/43/42/18/524434218.db2.gz UBTIMPPIKPDMAD-MHZLTWQESA-N 1 2 443.591 4.952 50 0 IJAALO Cc1ccc(NC(=O)Cc2nc(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)cs2)cc1 ZINC000012783426 525098231 /nfs/dbraw/zinc/09/82/31/525098231.db2.gz DSFSYEJKTCLDBZ-OAQYLSRUSA-N 1 2 449.576 4.741 50 0 IJAALO Cc1ccc(NC(=O)Cc2nc(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)cs2)cc1 ZINC000012783426 525098236 /nfs/dbraw/zinc/09/82/36/525098236.db2.gz DSFSYEJKTCLDBZ-OAQYLSRUSA-N 1 2 449.576 4.741 50 0 IJAALO C[C@@H](NC(=O)c1cccc(Oc2ccccc2)c1)[C@H](c1ccccc1)[NH+]1CCN(C)CC1 ZINC000035254133 525345413 /nfs/dbraw/zinc/34/54/13/525345413.db2.gz WRQCPSPDPJFJIU-QFQXNSOFSA-N 1 2 429.564 4.586 50 0 IJAALO COc1cccc(-c2nc(C[N@@H+]3CCC[C@H](C(=O)c4cccs4)C3)c(C)o2)c1OC ZINC000012300829 525723952 /nfs/dbraw/zinc/72/39/52/525723952.db2.gz VLCMVIXDWHHXFB-INIZCTEOSA-N 1 2 426.538 4.824 50 0 IJAALO COc1cccc(-c2nc(C[N@H+]3CCC[C@H](C(=O)c4cccs4)C3)c(C)o2)c1OC ZINC000012300829 525723960 /nfs/dbraw/zinc/72/39/60/525723960.db2.gz VLCMVIXDWHHXFB-INIZCTEOSA-N 1 2 426.538 4.824 50 0 IJAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022798197 526023322 /nfs/dbraw/zinc/02/33/22/526023322.db2.gz XALDRAJQIJCLGR-RBZOQEBVSA-N 1 2 439.603 4.612 50 0 IJAALO C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000022798197 526023330 /nfs/dbraw/zinc/02/33/30/526023330.db2.gz XALDRAJQIJCLGR-RBZOQEBVSA-N 1 2 439.603 4.612 50 0 IJAALO C[C@H](c1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000012522845 526189553 /nfs/dbraw/zinc/18/95/53/526189553.db2.gz KDLVVMZJYHYMDN-SBHAEUEKSA-N 1 2 441.645 4.601 50 0 IJAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)NCc4ccc(OC(F)F)cc4)c3)cn2c1 ZINC000022375274 526249997 /nfs/dbraw/zinc/24/99/97/526249997.db2.gz CBWBTLITDPAXKJ-UHFFFAOYSA-N 1 2 437.446 4.753 50 0 IJAALO O=C(CCSCc1cn2ccccc2[nH+]1)Nc1nnc(SCc2ccccc2)s1 ZINC000012519890 526540164 /nfs/dbraw/zinc/54/01/64/526540164.db2.gz RRHVNNLWGJYNGS-UHFFFAOYSA-N 1 2 441.607 4.740 50 0 IJAALO Cc1nc(N2CCN(C(=O)CC(C)(C)C)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035887708 526729920 /nfs/dbraw/zinc/72/99/20/526729920.db2.gz LNPGNGHXFNUCEF-UHFFFAOYSA-N 1 2 448.533 4.788 50 0 IJAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccccc1Cc1ccccc1 ZINC000022773957 526767280 /nfs/dbraw/zinc/76/72/80/526767280.db2.gz KPVOMXWJBSEOSM-NTEUORMPSA-N 1 2 425.576 4.547 50 0 IJAALO Clc1ccc(-c2nnc([C@H](c3ccccc3)[NH+]3CCN(c4ccccn4)CC3)o2)cc1 ZINC000021916535 526935613 /nfs/dbraw/zinc/93/56/13/526935613.db2.gz CYEBUZZNSXEQHM-QFIPXVFZSA-N 1 2 431.927 4.697 50 0 IJAALO Cn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000021356988 527113906 /nfs/dbraw/zinc/11/39/06/527113906.db2.gz LSIJOOODAJFWKL-UHFFFAOYSA-N 1 2 425.941 4.813 50 0 IJAALO O=C(NC1CCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000035512258 527511259 /nfs/dbraw/zinc/51/12/59/527511259.db2.gz DNGXEJMYXRMMAU-UHFFFAOYSA-N 1 2 434.971 4.887 50 0 IJAALO O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000012734790 527514858 /nfs/dbraw/zinc/51/48/58/527514858.db2.gz QSRHSKIPZHOISK-UHFFFAOYSA-N 1 2 435.521 4.696 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000034782806 555894893 /nfs/dbraw/zinc/89/48/93/555894893.db2.gz IHALYQZKTDNODG-UHFFFAOYSA-N 1 2 434.971 4.608 50 0 IJAALO O=C(COc1ccc(Cl)cc1)N(CCCn1cc[nH+]c1)c1nc2c(cccc2F)s1 ZINC000010579386 556094602 /nfs/dbraw/zinc/09/46/02/556094602.db2.gz VRXQABFMHREXSJ-UHFFFAOYSA-N 1 2 444.919 4.788 50 0 IJAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(O)c2)cc1 ZINC000009289258 556273791 /nfs/dbraw/zinc/27/37/91/556273791.db2.gz QIPLPDPCAJVZAO-HSZRJFAPSA-N 1 2 426.476 4.678 50 0 IJAALO COc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)cc2)cc1Cl ZINC000013804438 556310839 /nfs/dbraw/zinc/31/08/39/556310839.db2.gz WHQLOMQKHIMPRL-UHFFFAOYSA-N 1 2 439.928 4.517 50 0 IJAALO Cc1cc(C)c(NC(=O)CSc2[nH+]cnc3c2cnn3Cc2ccccc2)c(Cl)c1 ZINC000013803884 556310849 /nfs/dbraw/zinc/31/08/49/556310849.db2.gz FKNUIXXXSJRIDG-UHFFFAOYSA-N 1 2 437.956 4.876 50 0 IJAALO c1ccc(-c2nc3ccccn3c2C[NH+]2CCN(Cc3nc4ccccc4s3)CC2)cc1 ZINC000022921994 556340967 /nfs/dbraw/zinc/34/09/67/556340967.db2.gz TXXKVTHPHDNYRS-UHFFFAOYSA-N 1 2 439.588 4.929 50 0 IJAALO O=C(C[NH+](Cc1cccs1)Cc1cccs1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000014017690 556356025 /nfs/dbraw/zinc/35/60/25/556356025.db2.gz LPCWHTMIZQDKPJ-UHFFFAOYSA-N 1 2 443.985 4.685 50 0 IJAALO CC[C@@H](c1nnc(SCc2nc(-c3ccsc3)no2)n1Cc1ccccc1)[NH+](C)C ZINC000014200565 556391107 /nfs/dbraw/zinc/39/11/07/556391107.db2.gz GXAYIBGVJYRBRP-KRWDZBQOSA-N 1 2 440.598 4.743 50 0 IJAALO CCC[N@H+](CC(=O)N1CC[C@@H](C)Sc2ccccc21)Cc1nnc(-c2cccs2)o1 ZINC000032665040 556417049 /nfs/dbraw/zinc/41/70/49/556417049.db2.gz PUSDUOGFTWSTDT-MRXNPFEDSA-N 1 2 442.610 4.928 50 0 IJAALO CCC[N@@H+](CC(=O)N1CC[C@@H](C)Sc2ccccc21)Cc1nnc(-c2cccs2)o1 ZINC000032665040 556417052 /nfs/dbraw/zinc/41/70/52/556417052.db2.gz PUSDUOGFTWSTDT-MRXNPFEDSA-N 1 2 442.610 4.928 50 0 IJAALO Cc1cc2oc(C(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCC3)cc(=O)c2cc1Cl ZINC000028288915 556448572 /nfs/dbraw/zinc/44/85/72/556448572.db2.gz WRVFVTICMALBBJ-LJQANCHMSA-N 1 2 445.346 4.975 50 0 IJAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2cc(OC)c(OC)cc2Br)c1 ZINC000015312883 556518539 /nfs/dbraw/zinc/51/85/39/556518539.db2.gz UPSRHNPWURAIOD-SFHVURJKSA-N 1 2 436.346 4.821 50 0 IJAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2Cc2cc(OC)c(OC)cc2Br)c1 ZINC000015312883 556518543 /nfs/dbraw/zinc/51/85/43/556518543.db2.gz UPSRHNPWURAIOD-SFHVURJKSA-N 1 2 436.346 4.821 50 0 IJAALO O=C(Nc1ccc2[nH]c(C3CCCCC3)[nH+]c2c1)c1ccc(CN2C(=O)CCC2=O)cc1 ZINC000072310007 556577628 /nfs/dbraw/zinc/57/76/28/556577628.db2.gz DLMBFXOWLKRPEB-UHFFFAOYSA-N 1 2 430.508 4.512 50 0 IJAALO COc1ccc([C@@H]2CCC[N@@H+]2Cc2nc(-c3cccc(Br)c3)no2)c(OC)c1 ZINC000016382580 556604067 /nfs/dbraw/zinc/60/40/67/556604067.db2.gz BMXKFERSGHGIOV-SFHVURJKSA-N 1 2 444.329 4.853 50 0 IJAALO COc1ccc([C@@H]2CCC[N@H+]2Cc2nc(-c3cccc(Br)c3)no2)c(OC)c1 ZINC000016382580 556604069 /nfs/dbraw/zinc/60/40/69/556604069.db2.gz BMXKFERSGHGIOV-SFHVURJKSA-N 1 2 444.329 4.853 50 0 IJAALO O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000016638173 556619159 /nfs/dbraw/zinc/61/91/59/556619159.db2.gz GUNOGLODSWMQPJ-UHFFFAOYSA-N 1 2 443.938 4.550 50 0 IJAALO Cc1ccc(N2CC[N@@H+](Cc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)C[C@H]2C)cc1 ZINC000017173173 556671395 /nfs/dbraw/zinc/67/13/95/556671395.db2.gz MGNHOCXYAYGZBV-HXUWFJFHSA-N 1 2 442.538 4.544 50 0 IJAALO Cc1ccc(N2CC[N@H+](Cc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)C[C@H]2C)cc1 ZINC000017173173 556671397 /nfs/dbraw/zinc/67/13/97/556671397.db2.gz MGNHOCXYAYGZBV-HXUWFJFHSA-N 1 2 442.538 4.544 50 0 IJAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1NCc1ccc(OC)cc1OC ZINC000072328525 556725948 /nfs/dbraw/zinc/72/59/48/556725948.db2.gz CXHAFOMBTHDYJP-UHFFFAOYSA-N 1 2 427.932 5.000 50 0 IJAALO CCCCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1[C@H](CC)[NH+](C)C ZINC000004494778 556822124 /nfs/dbraw/zinc/82/21/24/556822124.db2.gz KUPWRPDFPWNFGI-IBGZPJMESA-N 1 2 431.650 4.947 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4ccc(C)cc4C)CC3)cc(C)[nH+]2)cc1 ZINC000064800303 556827297 /nfs/dbraw/zinc/82/72/97/556827297.db2.gz JHGMMIBUMNFEDN-UHFFFAOYSA-N 1 2 430.556 4.808 50 0 IJAALO CC1CCN(C(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5F)CC4)c3c2)CC1 ZINC000065002349 556830787 /nfs/dbraw/zinc/83/07/87/556830787.db2.gz BMRMXDYVZONXNR-UHFFFAOYSA-N 1 2 432.543 4.573 50 0 IJAALO COc1ccc(C)cc1NC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)[nH+]2)CC1 ZINC000065363237 556834940 /nfs/dbraw/zinc/83/49/40/556834940.db2.gz FUBRKYUJDDCWNW-UHFFFAOYSA-N 1 2 446.555 4.508 50 0 IJAALO CSc1ccc(CCNC(=O)[C@H]2CCCN(c3[nH]c4ccc(Cl)cc4[nH+]3)C2)cc1 ZINC000033071616 556851861 /nfs/dbraw/zinc/85/18/61/556851861.db2.gz IYPCMOHGAZZBTP-INIZCTEOSA-N 1 2 428.989 4.514 50 0 IJAALO C[N@@H+]1CCc2nc3sc(C(=O)NCc4ccccc4)c(N)c3c(-c3cccs3)c2C1 ZINC000019911231 556943349 /nfs/dbraw/zinc/94/33/49/556943349.db2.gz WKWDZCCCJWFCNH-UHFFFAOYSA-N 1 2 434.590 4.525 50 0 IJAALO C[N@H+]1CCc2nc3sc(C(=O)NCc4ccccc4)c(N)c3c(-c3cccs3)c2C1 ZINC000019911231 556943351 /nfs/dbraw/zinc/94/33/51/556943351.db2.gz WKWDZCCCJWFCNH-UHFFFAOYSA-N 1 2 434.590 4.525 50 0 IJAALO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000019913640 556943681 /nfs/dbraw/zinc/94/36/81/556943681.db2.gz UKICBSNMAIAMKQ-NRFANRHFSA-N 1 2 446.982 4.673 50 0 IJAALO Cc1[nH+]c2ccccc2c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C(C)C ZINC000097104287 556987668 /nfs/dbraw/zinc/98/76/68/556987668.db2.gz DAIFDZNOVLLSGZ-UHFFFAOYSA-N 1 2 445.972 4.823 50 0 IJAALO Cn1c(C[NH+]2CCN(c3ccccc3NC(=O)Nc3ccccc3)CC2)nc2ccccc21 ZINC000020428262 557016253 /nfs/dbraw/zinc/01/62/53/557016253.db2.gz FTEWKTOIQTVHSO-UHFFFAOYSA-N 1 2 440.551 4.540 50 0 IJAALO C[C@@H](NC(=O)Oc1ccccc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181368 557045446 /nfs/dbraw/zinc/04/54/46/557045446.db2.gz IENLYVGTSNQQPQ-WZONZLPQSA-N 1 2 439.556 4.928 50 0 IJAALO COc1ccc(NC(=O)CSc2[nH+]ccc3c2ccn3Cc2ccccc2)c(OC)c1 ZINC000033298392 557074221 /nfs/dbraw/zinc/07/42/21/557074221.db2.gz HCSDVPGYSVMCHC-UHFFFAOYSA-N 1 2 433.533 4.833 50 0 IJAALO Cc1ccc(-c2nnc([C@H](C)[NH+]3CCN(Cc4cccc(C(F)(F)F)c4)CC3)o2)cc1 ZINC000023257447 557079911 /nfs/dbraw/zinc/07/99/11/557079911.db2.gz HHUSSOPTKYZRGK-KRWDZBQOSA-N 1 2 430.474 4.943 50 0 IJAALO Cc1ccc(-c2nnc([C@H](C)N3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)o2)cc1 ZINC000023257447 557079912 /nfs/dbraw/zinc/07/99/12/557079912.db2.gz HHUSSOPTKYZRGK-KRWDZBQOSA-N 1 2 430.474 4.943 50 0 IJAALO COc1ccc(-c2nnc([C@@H](C)[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)o2)cc1 ZINC000023701625 557107971 /nfs/dbraw/zinc/10/79/71/557107971.db2.gz IICHKFJOVKSBSR-OAHLLOKOSA-N 1 2 432.446 4.647 50 0 IJAALO O=C(C[NH+]1CCC(C(=O)c2ccccc2)CC1)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000014729285 557147773 /nfs/dbraw/zinc/14/77/73/557147773.db2.gz WMMZPFZAFPESJV-DEOSSOPVSA-N 1 2 436.552 4.688 50 0 IJAALO O=C(C[NH+]1CCC(C(=O)c2ccccc2)CC1)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000014729284 557147794 /nfs/dbraw/zinc/14/77/94/557147794.db2.gz WMMZPFZAFPESJV-XMMPIXPASA-N 1 2 436.552 4.688 50 0 IJAALO CCOc1ccc(N2C(=O)C[C@H](n3c(CCc4ccccc4)[nH+]c4ccccc43)C2=O)cc1 ZINC000100972000 557208970 /nfs/dbraw/zinc/20/89/70/557208970.db2.gz QAJZIVDGALEBQY-DEOSSOPVSA-N 1 2 439.515 4.725 50 0 IJAALO COc1ccc2c(c1)C1=C([C@@H](c3ccccc3F)O2)[C@H](c2ccc(F)cc2)N2NC=NC2=[NH+]1 ZINC000025783921 557226414 /nfs/dbraw/zinc/22/64/14/557226414.db2.gz ANMWZQSRUSFVKA-BJKOFHAPSA-N 1 2 444.441 4.778 50 0 IJAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1nnc(-c2ccccc2)o1 ZINC000026055349 557232999 /nfs/dbraw/zinc/23/29/99/557232999.db2.gz WPRIFUYMGSKYIV-SFHVURJKSA-N 1 2 446.580 4.826 50 0 IJAALO CCOc1cccc([C@@H]2C[C@H]2C(=O)NC[C@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000606422256 557635862 /nfs/dbraw/zinc/63/58/62/557635862.db2.gz HVDJPSDUWVYLFQ-JIMJEQGWSA-N 1 2 436.596 4.502 50 0 IJAALO CCn1cc[nH+]c1[C@@H]1CCCCN1c1nc(-c2cnccn2)nc2sc3c(c21)CCCC3 ZINC000225478907 557727696 /nfs/dbraw/zinc/72/76/96/557727696.db2.gz YRGZMJSWRIVEPT-SFHVURJKSA-N 1 2 445.596 4.975 50 0 IJAALO Cc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3C)cc2)[nH+]1 ZINC000017121373 563021341 /nfs/dbraw/zinc/02/13/41/563021341.db2.gz BJYRWEIRCNUCMI-UHFFFAOYSA-N 1 2 439.585 4.827 50 0 IJAALO CC(C)OCc1ccccc1CNC(=O)C[N@@H+]1CCC[C@H]1c1nc2ccccc2n1C(C)C ZINC000084633103 568799356 /nfs/dbraw/zinc/79/93/56/568799356.db2.gz HGBFHGOEXVKMCQ-VWLOTQADSA-N 1 2 448.611 4.996 50 0 IJAALO CC(C)OCc1ccccc1CNC(=O)C[N@H+]1CCC[C@H]1c1nc2ccccc2n1C(C)C ZINC000084633103 568799359 /nfs/dbraw/zinc/79/93/59/568799359.db2.gz HGBFHGOEXVKMCQ-VWLOTQADSA-N 1 2 448.611 4.996 50 0 IJAALO COC(=O)c1ccc2c(c1)N(Cc1[nH+]cc(C)c(OC)c1C)C(=O)c1ccccc1S2 ZINC000015784934 568829781 /nfs/dbraw/zinc/82/97/81/568829781.db2.gz BRRAPNCRRKSYNV-UHFFFAOYSA-N 1 2 434.517 4.805 50 0 IJAALO O=c1c2ccc(OCC[NH+]3CCN(c4ccc(F)cc4)CC3)cc2occ1-c1ccccc1 ZINC000054307016 568937439 /nfs/dbraw/zinc/93/74/39/568937439.db2.gz LXYWABZZIVZBDO-UHFFFAOYSA-N 1 2 444.506 4.800 50 0 IJAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000252458394 569184395 /nfs/dbraw/zinc/18/43/95/569184395.db2.gz FFWUSBLZMVKOIN-CMJOXMDJSA-N 1 2 437.590 4.521 50 0 IJAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000252458394 569184396 /nfs/dbraw/zinc/18/43/96/569184396.db2.gz FFWUSBLZMVKOIN-CMJOXMDJSA-N 1 2 437.590 4.521 50 0 IJAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(CCC(=O)NCc3ccncc3)c2cc1C ZINC000037397437 569193539 /nfs/dbraw/zinc/19/35/39/569193539.db2.gz LCZWFAQMUMASHD-UHFFFAOYSA-N 1 2 432.955 4.999 50 0 IJAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(CCC(=O)NCc3ccccn3)c2cc1C ZINC000037397931 569193986 /nfs/dbraw/zinc/19/39/86/569193986.db2.gz LLSYENJXIHHDKO-UHFFFAOYSA-N 1 2 432.955 4.999 50 0 IJAALO COc1ccc(C)cc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000002447566 569304474 /nfs/dbraw/zinc/30/44/74/569304474.db2.gz LCEZXHDXMPJBAF-UHFFFAOYSA-N 1 2 439.928 4.517 50 0 IJAALO O=C(NCc1ccccc1Cl)C1CCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)CC1 ZINC000096124039 569385365 /nfs/dbraw/zinc/38/53/65/569385365.db2.gz AJUAJZGUIINTKA-UHFFFAOYSA-N 1 2 445.954 4.607 50 0 IJAALO CC(C)(C)C1CCC(NC(=O)C[NH+]2CCN(Cc3c(Cl)cccc3Cl)CC2)CC1 ZINC000096299968 569392027 /nfs/dbraw/zinc/39/20/27/569392027.db2.gz DBWTZKCPTPBEIH-UHFFFAOYSA-N 1 2 440.459 4.832 50 0 IJAALO CCC(=O)N1CCN(c2nc(C(C)C)[nH+]c(CC)c2Cc2cccc(C(F)(F)F)c2)CC1 ZINC000096317038 569393028 /nfs/dbraw/zinc/39/30/28/569393028.db2.gz JPHMEDGBKKFPKP-UHFFFAOYSA-N 1 2 448.533 4.831 50 0 IJAALO CCOc1ccc([C@@H]2CCC[N@@H+]2CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 ZINC000057315215 569430801 /nfs/dbraw/zinc/43/08/01/569430801.db2.gz AUOVXLCQTAEKPX-RPLLCQBOSA-N 1 2 443.547 4.800 50 0 IJAALO CCOc1ccc([C@@H]2CCC[N@H+]2CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 ZINC000057315215 569430803 /nfs/dbraw/zinc/43/08/03/569430803.db2.gz AUOVXLCQTAEKPX-RPLLCQBOSA-N 1 2 443.547 4.800 50 0 IJAALO COc1ccc(C(C)=O)cc1C[C@H](C(=O)c1ccc(Br)cc1)[NH+]1CCCCC1 ZINC000003355894 569447643 /nfs/dbraw/zinc/44/76/43/569447643.db2.gz JUMBTGZXWGTBIH-OAQYLSRUSA-N 1 2 444.369 4.940 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)c1ccc(Br)s1 ZINC000003537502 569453574 /nfs/dbraw/zinc/45/35/74/569453574.db2.gz GYXAJCRHZMQYLK-UHFFFAOYSA-N 1 2 431.340 4.615 50 0 IJAALO CN1CC[NH+]([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)c2ccccc2)CC1 ZINC000038546487 569463598 /nfs/dbraw/zinc/46/35/98/569463598.db2.gz KRLWRPKOZPLEFE-HSZRJFAPSA-N 1 2 435.593 4.809 50 0 IJAALO C[N@@H+](Cc1ccccc1N1CCCC1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000009217881 569512322 /nfs/dbraw/zinc/51/23/22/569512322.db2.gz UNGVGJLFRAEEAZ-UHFFFAOYSA-N 1 2 430.577 4.884 50 0 IJAALO C[N@H+](Cc1ccccc1N1CCCC1)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000009217881 569512323 /nfs/dbraw/zinc/51/23/23/569512323.db2.gz UNGVGJLFRAEEAZ-UHFFFAOYSA-N 1 2 430.577 4.884 50 0 IJAALO Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009293297 569520126 /nfs/dbraw/zinc/52/01/26/569520126.db2.gz LXWOAUWGBPDMFG-YADHBBJMSA-N 1 2 431.858 4.678 50 0 IJAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009293672 569520288 /nfs/dbraw/zinc/52/02/88/569520288.db2.gz SWSUHBBWVUFAQU-XZOQPEGZSA-N 1 2 443.894 4.548 50 0 IJAALO CC(C)Cc1noc(C[NH+]2CCC([C@@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)n1 ZINC000069877819 569522613 /nfs/dbraw/zinc/52/26/13/569522613.db2.gz HXSINJVSKYANPW-QFIPXVFZSA-N 1 2 439.604 4.957 50 0 IJAALO C[C@@H](NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009467306 569538408 /nfs/dbraw/zinc/53/84/08/569538408.db2.gz NCNWXFPRGIJCJZ-CJFMBICVSA-N 1 2 438.531 4.611 50 0 IJAALO Cc1cc(C)c(NC(=O)C[N@@H+](C)[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 ZINC000009501131 569541595 /nfs/dbraw/zinc/54/15/95/569541595.db2.gz JEQKONXDFSEFIK-QFIPXVFZSA-N 1 2 443.591 4.776 50 0 IJAALO Cc1cc(C)c(NC(=O)C[N@H+](C)[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 ZINC000009501131 569541596 /nfs/dbraw/zinc/54/15/96/569541596.db2.gz JEQKONXDFSEFIK-QFIPXVFZSA-N 1 2 443.591 4.776 50 0 IJAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)n1 ZINC000009572551 569547795 /nfs/dbraw/zinc/54/77/95/569547795.db2.gz BTPDMWWLYBSLFQ-UHFFFAOYSA-N 1 2 439.585 4.792 50 0 IJAALO CCOC(=O)[C@@H](Sc1nnc([C@H](CC)[NH+](C)C)n1Cc1ccccc1)c1ccccc1 ZINC000009592060 569550308 /nfs/dbraw/zinc/55/03/08/569550308.db2.gz BCAOUZJSSSBWNY-SFTDATJTSA-N 1 2 438.597 4.736 50 0 IJAALO Cc1ccc(-c2cc(NC(=O)C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)on2)cc1 ZINC000009780826 569567531 /nfs/dbraw/zinc/56/75/31/569567531.db2.gz VTZQZJUHIIVXTH-OAQYLSRUSA-N 1 2 433.508 4.587 50 0 IJAALO Cc1ccc(-c2cc(NC(=O)C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)on2)cc1 ZINC000009780826 569567532 /nfs/dbraw/zinc/56/75/32/569567532.db2.gz VTZQZJUHIIVXTH-OAQYLSRUSA-N 1 2 433.508 4.587 50 0 IJAALO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000009834346 569570588 /nfs/dbraw/zinc/57/05/88/569570588.db2.gz TUOYOQQMMMRICH-YADHBBJMSA-N 1 2 436.943 4.786 50 0 IJAALO Cn1cccc1[C@H]1CCC[N@H+]1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000009834346 569570589 /nfs/dbraw/zinc/57/05/89/569570589.db2.gz TUOYOQQMMMRICH-YADHBBJMSA-N 1 2 436.943 4.786 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NCc3ccccc3)n2n1 ZINC000009831114 193898484 /nfs/dbraw/zinc/89/84/84/193898484.db2.gz PQNUYVQOHGKOLW-UHFFFAOYSA-N 1 2 433.519 4.790 50 0 IJAALO O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000002867775 132257842 /nfs/dbraw/zinc/25/78/42/132257842.db2.gz FDCALDHWTLPEDY-UHFFFAOYSA-N 1 2 428.923 4.913 50 0 IJAALO Cc1ccc2[nH+]c(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCO4)n2c1 ZINC000009289296 132312736 /nfs/dbraw/zinc/31/27/36/132312736.db2.gz JIMPYTDOBVDIMV-UHFFFAOYSA-N 1 2 428.492 4.619 50 0 IJAALO CC(=O)c1c(C)cc(C)c(C[N@H+](C)CC(=O)Nc2ccc(Br)cc2C)c1C ZINC000012697881 518232325 /nfs/dbraw/zinc/23/23/25/518232325.db2.gz RLMZXXLZYOYPPN-UHFFFAOYSA-N 1 2 431.374 4.956 50 0 IJAALO CC(=O)c1c(C)cc(C)c(C[N@@H+](C)CC(=O)Nc2ccc(Br)cc2C)c1C ZINC000012697881 518232335 /nfs/dbraw/zinc/23/23/35/518232335.db2.gz RLMZXXLZYOYPPN-UHFFFAOYSA-N 1 2 431.374 4.956 50 0 IJAALO CCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(C(F)(F)F)c2)CC1 ZINC000035887688 519907781 /nfs/dbraw/zinc/90/77/81/519907781.db2.gz LCHOATWXJMJANS-UHFFFAOYSA-N 1 2 434.506 4.542 50 0 IJAALO CCOc1ccc(C(=O)[C@@H](C)Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000012554101 520921919 /nfs/dbraw/zinc/92/19/19/520921919.db2.gz JPVZIMHVYRLXCF-JKSUJKDBSA-N 1 2 442.560 4.791 50 0 IJAALO COc1cc(C[N@@H+]2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc(OC)c1 ZINC000012099659 522390710 /nfs/dbraw/zinc/39/07/10/522390710.db2.gz DYWIHVUSPUTTAV-SANMLTNESA-N 1 2 433.548 4.765 50 0 IJAALO COc1cc(C[N@H+]2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc(OC)c1 ZINC000012099659 522390721 /nfs/dbraw/zinc/39/07/21/522390721.db2.gz DYWIHVUSPUTTAV-SANMLTNESA-N 1 2 433.548 4.765 50 0 IJAALO COc1cc(C[N@@H+]2CCc3nc(Nc4ccc(F)cc4F)ncc3C2)ccc1OC(C)C ZINC000021038623 522399733 /nfs/dbraw/zinc/39/97/33/522399733.db2.gz LRFDTTBQIRRJBJ-UHFFFAOYSA-N 1 2 440.494 4.853 50 0 IJAALO COc1cc(C[N@H+]2CCc3nc(Nc4ccc(F)cc4F)ncc3C2)ccc1OC(C)C ZINC000021038623 522399739 /nfs/dbraw/zinc/39/97/39/522399739.db2.gz LRFDTTBQIRRJBJ-UHFFFAOYSA-N 1 2 440.494 4.853 50 0 IJAALO C[C@@H](C[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)Nc1ccnc(Oc2ccccc2)c1 ZINC000078937673 524621749 /nfs/dbraw/zinc/62/17/49/524621749.db2.gz ICULMWXSNVDWAV-NRFANRHFSA-N 1 2 446.551 4.629 50 0 IJAALO Cc1cccn2c(C[N@H+](C)Cc3nc4ccccc4s3)c(C(=O)N3CCCCC3)nc12 ZINC000020914500 525462714 /nfs/dbraw/zinc/46/27/14/525462714.db2.gz 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Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CC[NH+](Cc5ccsc5)CC4)cc3)o2)cc1 ZINC000013128424 525843533 /nfs/dbraw/zinc/84/35/33/525843533.db2.gz FWYLUQDKDMQWBG-UHFFFAOYSA-N 1 2 444.560 4.732 50 0 IJAALO S=c1oc(-c2ccc(Cl)cc2)nn1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022918053 526388683 /nfs/dbraw/zinc/38/86/83/526388683.db2.gz LVMSOWGAYCWZSD-UHFFFAOYSA-N 1 2 435.380 4.955 50 0 IJAALO O=C(NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)c1cccc(Br)c1 ZINC000022906970 526580795 /nfs/dbraw/zinc/58/07/95/526580795.db2.gz HCUQJFFUWOTNOM-HXUWFJFHSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1)c1cccc(Br)c1 ZINC000022906970 526580799 /nfs/dbraw/zinc/58/07/99/526580799.db2.gz HCUQJFFUWOTNOM-HXUWFJFHSA-N 1 2 425.326 4.572 50 0 IJAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCC[C@H](C(=O)c2cccnc2)C1 ZINC000012458909 526728216 /nfs/dbraw/zinc/72/82/16/526728216.db2.gz SKFFRVPZCBMXKX-INIZCTEOSA-N 1 2 439.899 4.522 50 0 IJAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCC[C@H](C(=O)c2cccnc2)C1 ZINC000012458909 526728220 /nfs/dbraw/zinc/72/82/20/526728220.db2.gz SKFFRVPZCBMXKX-INIZCTEOSA-N 1 2 439.899 4.522 50 0 IJAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1sc2cc(Cl)ccc2c1Cl ZINC000012876023 526745400 /nfs/dbraw/zinc/74/54/00/526745400.db2.gz MKWRQFLLKVOXEU-UHFFFAOYSA-N 1 2 435.376 4.970 50 0 IJAALO O=C(C[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1)Nc1c(Cl)cccc1C(F)(F)F ZINC000012327789 526754764 /nfs/dbraw/zinc/75/47/64/526754764.db2.gz RCWXZAYOLDAQIP-AWEZNQCLSA-N 1 2 439.865 4.648 50 0 IJAALO O=C(C[N@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1)Nc1c(Cl)cccc1C(F)(F)F ZINC000012327789 526754772 /nfs/dbraw/zinc/75/47/72/526754772.db2.gz RCWXZAYOLDAQIP-AWEZNQCLSA-N 1 2 439.865 4.648 50 0 IJAALO Cn1c(CCc2ccc(NC(=O)c3n[nH]c4c3COc3ccccc3-4)cc2)[nH+]c2ccccc21 ZINC000035528835 527050309 /nfs/dbraw/zinc/05/03/09/527050309.db2.gz XYVJWIOLXXOTLI-UHFFFAOYSA-N 1 2 449.514 4.893 50 0 IJAALO Cn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccccc1Cl ZINC000021357126 527115497 /nfs/dbraw/zinc/11/54/97/527115497.db2.gz MPMQFWSWZSHKFA-UHFFFAOYSA-N 1 2 425.941 4.813 50 0 IJAALO Cc1nc2sc3c(c2c2nc(-c4ccc(O)cc4)nn21)CC[N@@H+](Cc1ccccc1)C3 ZINC000020567132 527208637 /nfs/dbraw/zinc/20/86/37/527208637.db2.gz YADGKDVXELBAQK-UHFFFAOYSA-N 1 2 427.533 4.578 50 0 IJAALO Cc1nc2sc3c(c2c2nc(-c4ccc(O)cc4)nn21)CC[N@H+](Cc1ccccc1)C3 ZINC000020567132 527208641 /nfs/dbraw/zinc/20/86/41/527208641.db2.gz YADGKDVXELBAQK-UHFFFAOYSA-N 1 2 427.533 4.578 50 0 IJAALO O=S(=O)(NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1cccc2ccccc21 ZINC000022767520 527226907 /nfs/dbraw/zinc/22/69/07/527226907.db2.gz LLYKLSRTZVYOIG-XMMPIXPASA-N 1 2 448.613 4.979 50 0 IJAALO O=S(=O)(NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1cccc2ccccc21 ZINC000022767520 527226910 /nfs/dbraw/zinc/22/69/10/527226910.db2.gz LLYKLSRTZVYOIG-XMMPIXPASA-N 1 2 448.613 4.979 50 0 IJAALO O=c1nc(C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)[nH]c2sc(-c3ccccc3)cc21 ZINC000022385849 527436390 /nfs/dbraw/zinc/43/63/90/527436390.db2.gz BAIWJDOZHFTHPU-KRWDZBQOSA-N 1 2 437.590 4.894 50 0 IJAALO O=c1nc(C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)[nH]c2sc(-c3ccccc3)cc21 ZINC000022385849 527436392 /nfs/dbraw/zinc/43/63/92/527436392.db2.gz BAIWJDOZHFTHPU-KRWDZBQOSA-N 1 2 437.590 4.894 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)COc1ccc2oc3ccccc3c2c1)c1cccc(F)c1 ZINC000012544380 527452931 /nfs/dbraw/zinc/45/29/31/527452931.db2.gz RTVDFOCZLJOWHE-DEOSSOPVSA-N 1 2 429.451 4.743 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)CCCCc1ccc(Br)cc1)c1ccccc1 ZINC000040131871 527462935 /nfs/dbraw/zinc/46/29/35/527462935.db2.gz KTYIZMNEZPYWDD-OAQYLSRUSA-N 1 2 426.358 4.801 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)Cc1csc(-c2ccsc2)n1)c1ccc(Cl)cc1 ZINC000012603196 527463194 /nfs/dbraw/zinc/46/31/94/527463194.db2.gz QKGQCJGKGFGBOU-GOSISDBHSA-N 1 2 428.970 4.707 50 0 IJAALO CC(C)n1c2ccccc2[nH+]c1N1CCC(NC(=O)c2ccc(Br)cc2)CC1 ZINC000034907113 555920674 /nfs/dbraw/zinc/92/06/74/555920674.db2.gz MZYBFUIZRGOAFU-UHFFFAOYSA-N 1 2 441.373 4.779 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@@H](C)[N@H+](C)Cc2ccccc2F)sc2c1CC[C@@H](C)C2 ZINC000034854070 555923694 /nfs/dbraw/zinc/92/36/94/555923694.db2.gz KBGJNWWIRMBKQY-HUUCEWRRSA-N 1 2 432.561 4.648 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@@H](C)[N@@H+](C)Cc2ccccc2F)sc2c1CC[C@@H](C)C2 ZINC000034854070 555923696 /nfs/dbraw/zinc/92/36/96/555923696.db2.gz KBGJNWWIRMBKQY-HUUCEWRRSA-N 1 2 432.561 4.648 50 0 IJAALO CC(C)=CC(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022649950 556017665 /nfs/dbraw/zinc/01/76/65/556017665.db2.gz UWCDNXQLEVMLAM-HSZRJFAPSA-N 1 2 448.941 4.987 50 0 IJAALO COc1ccc(C[N@@H+]2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc1OC ZINC000011908828 556374355 /nfs/dbraw/zinc/37/43/55/556374355.db2.gz HOYRANAPKXARTD-DEOSSOPVSA-N 1 2 433.548 4.765 50 0 IJAALO COc1ccc(C[N@H+]2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc1OC ZINC000011908828 556374357 /nfs/dbraw/zinc/37/43/57/556374357.db2.gz HOYRANAPKXARTD-DEOSSOPVSA-N 1 2 433.548 4.765 50 0 IJAALO O=C(Nc1ccccc1)C1CC[NH+](Cc2csc(COc3ccc(F)cc3)n2)CC1 ZINC000012993059 556429200 /nfs/dbraw/zinc/42/92/00/556429200.db2.gz FMUMBCGLMANWRO-UHFFFAOYSA-N 1 2 425.529 4.712 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)c1ccccc1 ZINC000028942741 556464616 /nfs/dbraw/zinc/46/46/16/556464616.db2.gz OXWPLMHQGFTLNX-SFHVURJKSA-N 1 2 428.970 4.681 50 0 IJAALO CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000013138162 556485051 /nfs/dbraw/zinc/48/50/51/556485051.db2.gz QPDSOYDZSIEVBP-UHFFFAOYSA-N 1 2 426.563 4.650 50 0 IJAALO CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C[N@H+]1CCc2ccccc2C1 ZINC000013138162 556485052 /nfs/dbraw/zinc/48/50/52/556485052.db2.gz QPDSOYDZSIEVBP-UHFFFAOYSA-N 1 2 426.563 4.650 50 0 IJAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2cccc(-c3csc(C)n3)c2)c(OC)c1 ZINC000015518983 556532823 /nfs/dbraw/zinc/53/28/23/556532823.db2.gz WOYMVQNVIPZXRF-QFIPXVFZSA-N 1 2 437.565 4.911 50 0 IJAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)Nc2cccc(-c3csc(C)n3)c2)c(OC)c1 ZINC000015518983 556532827 /nfs/dbraw/zinc/53/28/27/556532827.db2.gz WOYMVQNVIPZXRF-QFIPXVFZSA-N 1 2 437.565 4.911 50 0 IJAALO Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NCC[NH+]1CCOCC1 ZINC000015987903 556571509 /nfs/dbraw/zinc/57/15/09/556571509.db2.gz CKOLIABRVFHOPI-UHFFFAOYSA-N 1 2 444.362 4.579 50 0 IJAALO Cc1[nH+]c2cc(NC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)ccc2n1-c1ccccc1 ZINC000032971814 556589850 /nfs/dbraw/zinc/58/98/50/556589850.db2.gz JTTUTIVQVGKIDA-HXUWFJFHSA-N 1 2 447.926 4.726 50 0 IJAALO CC[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc(=O)oc2cc(C)c(C)cc12 ZINC000016588552 556616438 /nfs/dbraw/zinc/61/64/38/556616438.db2.gz JYVFHBKFHRHALY-UHFFFAOYSA-N 1 2 432.442 4.889 50 0 IJAALO CC[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc(=O)oc2cc(C)c(C)cc12 ZINC000016588552 556616442 /nfs/dbraw/zinc/61/64/42/556616442.db2.gz JYVFHBKFHRHALY-UHFFFAOYSA-N 1 2 432.442 4.889 50 0 IJAALO Cc1cccn2c(C[N@@H+]3CCc4sccc4C3)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000019227449 556716939 /nfs/dbraw/zinc/71/69/39/556716939.db2.gz GVLPNBWMUMSUBT-UHFFFAOYSA-N 1 2 444.604 4.577 50 0 IJAALO Cc1cccn2c(C[N@H+]3CCc4sccc4C3)c(C(=O)N(C)CCc3ccccc3)nc12 ZINC000019227449 556716942 /nfs/dbraw/zinc/71/69/42/556716942.db2.gz GVLPNBWMUMSUBT-UHFFFAOYSA-N 1 2 444.604 4.577 50 0 IJAALO CCCn1ncc(C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1C ZINC000019228927 556717797 /nfs/dbraw/zinc/71/77/97/556717797.db2.gz FVACGAXIOCHVQW-HSZRJFAPSA-N 1 2 433.556 4.782 50 0 IJAALO CCCn1ncc(C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1C ZINC000019228927 556717801 /nfs/dbraw/zinc/71/78/01/556717801.db2.gz FVACGAXIOCHVQW-HSZRJFAPSA-N 1 2 433.556 4.782 50 0 IJAALO C[N@H+](Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1 ZINC000055282018 556739744 /nfs/dbraw/zinc/73/97/44/556739744.db2.gz XZOQRDMWXRYIBD-LJQANCHMSA-N 1 2 441.622 4.768 50 0 IJAALO C[N@@H+](Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1 ZINC000055282018 556739747 /nfs/dbraw/zinc/73/97/47/556739747.db2.gz XZOQRDMWXRYIBD-LJQANCHMSA-N 1 2 441.622 4.768 50 0 IJAALO C[N@H+](Cc1ccc(-c2ccc(Cl)cc2)o1)Cc1ccc(S(=O)(=O)N2CCCC2)o1 ZINC000058010124 556753079 /nfs/dbraw/zinc/75/30/79/556753079.db2.gz ZPOSITBJVUVONB-UHFFFAOYSA-N 1 2 434.945 4.610 50 0 IJAALO C[N@@H+](Cc1ccc(-c2ccc(Cl)cc2)o1)Cc1ccc(S(=O)(=O)N2CCCC2)o1 ZINC000058010124 556753086 /nfs/dbraw/zinc/75/30/86/556753086.db2.gz ZPOSITBJVUVONB-UHFFFAOYSA-N 1 2 434.945 4.610 50 0 IJAALO CCOC(=O)[C@H](c1ccccc1)[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000058157197 556762809 /nfs/dbraw/zinc/76/28/09/556762809.db2.gz RNYCPGBXDYZFTD-SANMLTNESA-N 1 2 429.560 4.939 50 0 IJAALO Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[NH+]2CCC(c3nc(C4CC4)n[nH]3)CC2)c1 ZINC000058218455 556773207 /nfs/dbraw/zinc/77/32/07/556773207.db2.gz OXFFWMLPNFLTPL-QHCPKHFHSA-N 1 2 429.568 4.858 50 0 IJAALO Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[NH+]2CCC(c3n[nH]c(C4CC4)n3)CC2)c1 ZINC000058218455 556773211 /nfs/dbraw/zinc/77/32/11/556773211.db2.gz OXFFWMLPNFLTPL-QHCPKHFHSA-N 1 2 429.568 4.858 50 0 IJAALO O=C(OCc1cn(-c2ccccc2)nn1)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000062639964 556841408 /nfs/dbraw/zinc/84/14/08/556841408.db2.gz UGKOIYPQQBINMH-UHFFFAOYSA-N 1 2 441.516 4.564 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4cccc(F)c4C)CC3)cc(C)[nH+]2)cc1 ZINC000067620524 556844671 /nfs/dbraw/zinc/84/46/71/556844671.db2.gz HUBPLOYHMMFWJI-UHFFFAOYSA-N 1 2 434.519 4.639 50 0 IJAALO [NH2+]=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1 ZINC000019757254 556901353 /nfs/dbraw/zinc/90/13/53/556901353.db2.gz DPSUUQSPWPRETJ-LJQANCHMSA-N 1 2 442.346 4.717 50 0 IJAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 ZINC000020100686 556980038 /nfs/dbraw/zinc/98/00/38/556980038.db2.gz BOWBLFMOJGDGOD-UHFFFAOYSA-N 1 2 440.499 4.545 50 0 IJAALO O=C(Cc1c2ccccc2[nH]c1Sc1cccc(F)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033275342 557053898 /nfs/dbraw/zinc/05/38/98/557053898.db2.gz XIJFFCUQEJONEN-UHFFFAOYSA-N 1 2 446.551 4.745 50 0 IJAALO O=C(Cn1ccc2c1cc[nH+]c2SCc1ccc(F)cc1)NCc1ccc2c(c1)OCO2 ZINC000033298575 557074615 /nfs/dbraw/zinc/07/46/15/557074615.db2.gz NYZDVQYADDKIQK-UHFFFAOYSA-N 1 2 449.507 4.513 50 0 IJAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(C)c(F)c4)CC3)[nH+]c(C)n2)cc1 ZINC000033326795 557108653 /nfs/dbraw/zinc/10/86/53/557108653.db2.gz DPZFNIZTYLVGLI-UHFFFAOYSA-N 1 2 434.519 4.639 50 0 IJAALO COc1ccc(OC)c(NC(=O)Cn2c(-c3ccccc3)cn3c4ccccc4[nH+]c32)c1 ZINC000033330867 557114301 /nfs/dbraw/zinc/11/43/01/557114301.db2.gz LTVAHLIPVZBZSC-UHFFFAOYSA-N 1 2 426.476 4.612 50 0 IJAALO O=c1nc(C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)[nH]c2scc(-c3ccccc3)c21 ZINC000024001807 557131255 /nfs/dbraw/zinc/13/12/55/557131255.db2.gz BTTYLRWEHFJMOK-QGZVFWFLSA-N 1 2 437.590 4.894 50 0 IJAALO O=c1nc(C[N@H+](Cc2cccs2)C[C@H]2CCCO2)[nH]c2scc(-c3ccccc3)c21 ZINC000024001807 557131260 /nfs/dbraw/zinc/13/12/60/557131260.db2.gz BTTYLRWEHFJMOK-QGZVFWFLSA-N 1 2 437.590 4.894 50 0 IJAALO O=C(NCc1ccc(F)cc1)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000025391385 557207309 /nfs/dbraw/zinc/20/73/09/557207309.db2.gz GSVLSUMHZMIPFW-UHFFFAOYSA-N 1 2 425.507 4.862 50 0 aggregator IJAALO O=C(NCc1ccc(F)cc1)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000025391385 557207313 /nfs/dbraw/zinc/20/73/13/557207313.db2.gz GSVLSUMHZMIPFW-UHFFFAOYSA-N 1 2 425.507 4.862 50 0 aggregator IJAALO Cc1cccc(-c2cc(C(=O)NCCCn3cc[nH+]c3)c3cc(Br)ccc3n2)c1 ZINC000013989269 557239888 /nfs/dbraw/zinc/23/98/88/557239888.db2.gz XMQJAVDCNZPKBZ-UHFFFAOYSA-N 1 2 449.352 4.989 50 0 IJAALO COc1ccc(OC)c(C[N@H+](Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C2CC2)c1 ZINC000027605408 557267604 /nfs/dbraw/zinc/26/76/04/557267604.db2.gz QXNGUANITNWMKV-UHFFFAOYSA-N 1 2 433.430 4.937 50 0 IJAALO COc1ccc(OC)c(C[N@@H+](Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C2CC2)c1 ZINC000027605408 557267609 /nfs/dbraw/zinc/26/76/09/557267609.db2.gz QXNGUANITNWMKV-UHFFFAOYSA-N 1 2 433.430 4.937 50 0 IJAALO CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000014162701 557312104 /nfs/dbraw/zinc/31/21/04/557312104.db2.gz OXFQNUJLYVPJJM-UHFFFAOYSA-N 1 2 426.563 4.797 50 0 IJAALO CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000014162701 557312106 /nfs/dbraw/zinc/31/21/06/557312106.db2.gz OXFQNUJLYVPJJM-UHFFFAOYSA-N 1 2 426.563 4.797 50 0 IJAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000033516009 557335803 /nfs/dbraw/zinc/33/58/03/557335803.db2.gz HCNYPZZNLNGWAT-UHFFFAOYSA-N 1 2 434.971 4.554 50 0 IJAALO Cc1cc(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(F)cc3)CC2)n(C(C)(C)C)n1 ZINC000023332335 557344426 /nfs/dbraw/zinc/34/44/26/557344426.db2.gz LLUZAPDEPJUFFP-XMMPIXPASA-N 1 2 434.559 4.633 50 0 IJAALO COC(=O)c1ccc(C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023335407 557350271 /nfs/dbraw/zinc/35/02/71/557350271.db2.gz TWHZLKWTOUQWAR-DEOSSOPVSA-N 1 2 448.950 4.674 50 0 IJAALO CCn1c2ccccc2c2sc(C(=O)NCCC[N@H+](CC)c3ccccc3)cc2c1=O ZINC000008599416 562954703 /nfs/dbraw/zinc/95/47/03/562954703.db2.gz NTUGZRNERMIDSW-UHFFFAOYSA-N 1 2 433.577 4.883 50 0 IJAALO CCn1c2ccccc2c2sc(C(=O)NCCC[N@@H+](CC)c3ccccc3)cc2c1=O ZINC000008599416 562954704 /nfs/dbraw/zinc/95/47/04/562954704.db2.gz NTUGZRNERMIDSW-UHFFFAOYSA-N 1 2 433.577 4.883 50 0 IJAALO COc1cccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(C)CC2)c1 ZINC000020193497 563023987 /nfs/dbraw/zinc/02/39/87/563023987.db2.gz ARWLDVFFXYMIPI-XMMPIXPASA-N 1 2 449.620 4.963 50 0 IJAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cccc(Br)c1 ZINC000003272231 568744846 /nfs/dbraw/zinc/74/48/46/568744846.db2.gz MNNYUQADLKZZSR-UHFFFAOYSA-N 1 2 428.355 4.716 50 0 IJAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cccc(Br)c1 ZINC000003272231 568744847 /nfs/dbraw/zinc/74/48/47/568744847.db2.gz MNNYUQADLKZZSR-UHFFFAOYSA-N 1 2 428.355 4.716 50 0 IJAALO COc1ccc2oc(=O)c(C(=O)Nc3cccc(-c4cn5cccc(C)c5[nH+]4)c3)cc2c1 ZINC000001430448 568794698 /nfs/dbraw/zinc/79/46/98/568794698.db2.gz OVZSIXGIWCACGQ-UHFFFAOYSA-N 1 2 425.444 4.677 50 0 IJAALO CCOc1cc(C[N@H+](CC(=O)N2c3ccccc3C[C@H]2C)C2CC2)ccc1OC(F)F ZINC000016419313 568896701 /nfs/dbraw/zinc/89/67/01/568896701.db2.gz JLBHOBOCXAYYDJ-MRXNPFEDSA-N 1 2 430.495 4.629 50 0 IJAALO CCOc1cc(C[N@@H+](CC(=O)N2c3ccccc3C[C@H]2C)C2CC2)ccc1OC(F)F ZINC000016419313 568896703 /nfs/dbraw/zinc/89/67/03/568896703.db2.gz JLBHOBOCXAYYDJ-MRXNPFEDSA-N 1 2 430.495 4.629 50 0 IJAALO COc1ccc(-c2ccc(CCC(=O)N[C@H](c3[nH+]ccn3C)c3ccc(OC)cc3)o2)cc1 ZINC000016476772 568908816 /nfs/dbraw/zinc/90/88/16/568908816.db2.gz XKQVEMLXYWQKOD-VWLOTQADSA-N 1 2 445.519 4.536 50 0 IJAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC(C)C)C3CCCC3)CC2)cc1 ZINC000036254614 568984791 /nfs/dbraw/zinc/98/47/91/568984791.db2.gz UHXBDLFZXABCLK-RUZDIDTESA-N 1 2 441.660 4.508 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3F)C2)cc1 ZINC000036341502 569079300 /nfs/dbraw/zinc/07/93/00/569079300.db2.gz DMEATKPSUHGCHF-AREMUKBSSA-N 1 2 443.522 4.570 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3F)C2)cc1 ZINC000036341502 569079301 /nfs/dbraw/zinc/07/93/01/569079301.db2.gz DMEATKPSUHGCHF-AREMUKBSSA-N 1 2 443.522 4.570 50 0 IJAALO Cn1c(CCCO)[nH+]c2cc(NC(=O)C[C@H](c3ccc(Cl)cc3)n3cccc3)ccc21 ZINC000524735176 569128086 /nfs/dbraw/zinc/12/80/86/569128086.db2.gz CLBAWVNEDKSKRF-JOCHJYFZSA-N 1 2 436.943 4.571 50 0 IJAALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3ccc(O)cc3)CC2)cc1Cl ZINC000089643344 569160401 /nfs/dbraw/zinc/16/04/01/569160401.db2.gz TVWRRBRPEAFQQR-DEOSSOPVSA-N 1 2 435.955 4.856 50 0 IJAALO COc1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=[NH+]3)cc1 ZINC000002363156 569287852 /nfs/dbraw/zinc/28/78/52/569287852.db2.gz CTTVQNNUWJPABR-DNQXCXABSA-N 1 2 426.451 4.639 50 0 IJAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCCc1ccc(Cl)cc1)N1CCOCC1 ZINC000095471171 569371903 /nfs/dbraw/zinc/37/19/03/569371903.db2.gz FSKYMIBXVXHGEL-UHFFFAOYSA-N 1 2 430.335 4.669 50 0 IJAALO COc1cccc(COc2cccc(Cl)c2C[NH+]2CCC(O)(C(F)(F)F)CC2)c1 ZINC000096003596 569379264 /nfs/dbraw/zinc/37/92/64/569379264.db2.gz NWOIREPHWCRENR-UHFFFAOYSA-N 1 2 429.866 4.817 50 0 IJAALO O=C(Nc1ccccc1Cl)C1CCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)CC1 ZINC000096124036 569385337 /nfs/dbraw/zinc/38/53/37/569385337.db2.gz KWUGATYDZALFGA-UHFFFAOYSA-N 1 2 431.927 4.929 50 0 IJAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccccc1F ZINC000096316803 569392896 /nfs/dbraw/zinc/39/28/96/569392896.db2.gz DPFCMBYOOGTOJQ-UHFFFAOYSA-N 1 2 426.580 4.587 50 0 IJAALO CCc1[nH+]c([C@H](C)CC)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc(F)cc1 ZINC000096316782 569392903 /nfs/dbraw/zinc/39/29/03/569392903.db2.gz UAHIMUJOJVKCQF-GOSISDBHSA-N 1 2 441.595 4.522 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C(C)C)nc2N2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000096317188 569393134 /nfs/dbraw/zinc/39/31/34/569393134.db2.gz BPDVVYPCOPYHIH-UHFFFAOYSA-N 1 2 434.609 4.832 50 0 IJAALO CCC(=O)N1CCN(c2nc(CC(C)C)[nH+]c(CC)c2Cc2c(F)cccc2Cl)CC1 ZINC000096317550 569393439 /nfs/dbraw/zinc/39/34/39/569393439.db2.gz GRYOWYINHFLEMM-UHFFFAOYSA-N 1 2 446.998 4.679 50 0 IJAALO Cc1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2ccc(F)cc2)c(C(C)C)[nH+]1 ZINC000096317695 569393628 /nfs/dbraw/zinc/39/36/28/569393628.db2.gz ZDCZFLVJJAEUCP-UHFFFAOYSA-N 1 2 438.572 4.662 50 0 IJAALO COc1ccc(OCCCC(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000003560540 569454104 /nfs/dbraw/zinc/45/41/04/569454104.db2.gz ARNWURVRNGBSDD-UHFFFAOYSA-N 1 2 437.565 4.508 50 0 IJAALO COc1ccc(OCCCC(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000003560540 569454105 /nfs/dbraw/zinc/45/41/05/569454105.db2.gz ARNWURVRNGBSDD-UHFFFAOYSA-N 1 2 437.565 4.508 50 0 IJAALO CCOc1ccc(C(C)=O)cc1CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008965921 569491623 /nfs/dbraw/zinc/49/16/23/569491623.db2.gz WYBOBFLDNYZSLK-HNNXBMFYSA-N 1 2 442.560 4.923 50 0 IJAALO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1CC(=O)Nc1c(F)cccc1F)OCCO3 ZINC000008988684 569494944 /nfs/dbraw/zinc/49/49/44/569494944.db2.gz TVFYZWOMGYKGMP-HNNXBMFYSA-N 1 2 428.479 4.563 50 0 IJAALO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@@H+]1CC(=O)Nc1c(F)cccc1F)OCCO3 ZINC000008988684 569494945 /nfs/dbraw/zinc/49/49/45/569494945.db2.gz TVFYZWOMGYKGMP-HNNXBMFYSA-N 1 2 428.479 4.563 50 0 IJAALO Cc1c(C)n(Cc2cccc(C)c2)c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc12 ZINC000009229144 569513735 /nfs/dbraw/zinc/51/37/35/569513735.db2.gz NWVMCWAUDINXQS-UHFFFAOYSA-N 1 2 438.575 4.972 50 0 IJAALO Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)c1 ZINC000009293497 569520262 /nfs/dbraw/zinc/52/02/62/569520262.db2.gz OOAADACSUPZIMW-FGZHOGPDSA-N 1 2 431.858 4.678 50 0 IJAALO CC[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1Cc1ccccc1)[NH+](C)C ZINC000009465723 569538033 /nfs/dbraw/zinc/53/80/33/569538033.db2.gz UDPMPOVSOJTZEY-JOCHJYFZSA-N 1 2 449.624 4.559 50 0 IJAALO CC[C@@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1 ZINC000009469566 569538791 /nfs/dbraw/zinc/53/87/91/569538791.db2.gz XHXPPOJXYYACHC-WOJBJXKFSA-N 1 2 441.645 4.525 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000009517641 569543723 /nfs/dbraw/zinc/54/37/23/569543723.db2.gz IYHJEDGDXQWXEM-UHFFFAOYSA-N 1 2 447.417 4.704 50 0 IJAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)n1 ZINC000009572547 569547850 /nfs/dbraw/zinc/54/78/50/569547850.db2.gz NCEKKWOMZJXNKU-UHFFFAOYSA-N 1 2 445.976 4.829 50 0 IJAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)N[C@H](c2cccs2)c2ccccc2)c(OC)c1 ZINC000009580431 569548733 /nfs/dbraw/zinc/54/87/33/569548733.db2.gz OBOLPEWJMJSTOW-OFVILXPXSA-N 1 2 436.577 4.808 50 0 IJAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)N[C@H](c2cccs2)c2ccccc2)c(OC)c1 ZINC000009580431 569548734 /nfs/dbraw/zinc/54/87/34/569548734.db2.gz OBOLPEWJMJSTOW-OFVILXPXSA-N 1 2 436.577 4.808 50 0 IJAALO C[C@H]1CCN(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c2ccccc2S1 ZINC000009951593 569574516 /nfs/dbraw/zinc/57/45/16/569574516.db2.gz MBBFLENGBVOOAN-INIZCTEOSA-N 1 2 447.589 4.825 50 0 IJAALO C/C(=C\c1ccccc1)C[N@@H+](C)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 ZINC000011881347 518444976 /nfs/dbraw/zinc/44/49/76/518444976.db2.gz LNWALDDZDNOEDP-FIWMFUAISA-N 1 2 449.624 4.680 50 0 IJAALO C/C(=C\c1ccccc1)C[N@H+](C)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 ZINC000011881347 518444989 /nfs/dbraw/zinc/44/49/89/518444989.db2.gz LNWALDDZDNOEDP-FIWMFUAISA-N 1 2 449.624 4.680 50 0 IJAALO CC(C)c1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)nn1-c1nc2ccccc2s1 ZINC000022767615 519831591 /nfs/dbraw/zinc/83/15/91/519831591.db2.gz RNHFRPMATBNMOD-UHFFFAOYSA-N 1 2 445.592 4.563 50 0 IJAALO CCOc1ccc(C(=O)CCC(=O)Nc2nc(C[N@H+]3C[C@H](C)C[C@H](C)C3)cs2)cc1 ZINC000022293828 520886814 /nfs/dbraw/zinc/88/68/14/520886814.db2.gz JEOPSVRQWKSYSC-CALCHBBNSA-N 1 2 429.586 4.621 50 0 IJAALO CCOc1ccc(C(=O)CCC(=O)Nc2nc(C[N@@H+]3C[C@H](C)C[C@H](C)C3)cs2)cc1 ZINC000022293828 520886816 /nfs/dbraw/zinc/88/68/16/520886816.db2.gz JEOPSVRQWKSYSC-CALCHBBNSA-N 1 2 429.586 4.621 50 0 IJAALO CCOc1ccc(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc1 ZINC000021357423 521211410 /nfs/dbraw/zinc/21/14/10/521211410.db2.gz GIKYAQXDORZSPR-UHFFFAOYSA-N 1 2 435.549 4.558 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)Nc1cccc2ncccc21 ZINC000022240901 521552559 /nfs/dbraw/zinc/55/25/59/521552559.db2.gz JXWFMWSHYAIMPE-UHFFFAOYSA-N 1 2 445.350 4.831 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)Nc1cccc2ncccc21 ZINC000022240901 521552570 /nfs/dbraw/zinc/55/25/70/521552570.db2.gz JXWFMWSHYAIMPE-UHFFFAOYSA-N 1 2 445.350 4.831 50 0 IJAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769165 522241897 /nfs/dbraw/zinc/24/18/97/522241897.db2.gz BFUCVNTYSAUZKU-UHFFFAOYSA-N 1 2 441.000 4.616 50 0 IJAALO CCc1[nH+]c2ccccc2n1CC(=O)NCc1ccc(OCc2ccccc2)c(OC)c1 ZINC000012520517 522502409 /nfs/dbraw/zinc/50/24/09/522502409.db2.gz MXZDATSNBQXCGI-UHFFFAOYSA-N 1 2 429.520 4.503 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc(C)cc1C)CC2 ZINC000012911954 523040561 /nfs/dbraw/zinc/04/05/61/523040561.db2.gz OJFOGZPGVWACQA-HHHXNRCGSA-N 1 2 430.548 4.907 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc(C)cc1C)CC2 ZINC000012911954 523040565 /nfs/dbraw/zinc/04/05/65/523040565.db2.gz OJFOGZPGVWACQA-HHHXNRCGSA-N 1 2 430.548 4.907 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3cccc(F)c3)cc2c1[C@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805729 525430737 /nfs/dbraw/zinc/43/07/37/525430737.db2.gz NZCAGLCYVGHGGR-VWLOTQADSA-N 1 2 444.510 4.684 50 0 IJAALO Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3ccccc3Cl)sc2c(C)c1 ZINC000020589328 525676845 /nfs/dbraw/zinc/67/68/45/525676845.db2.gz RQMFSOPAIMTPBQ-UHFFFAOYSA-N 1 2 444.000 4.936 50 0 IJAALO C[C@H](Oc1ccc(Br)cc1)C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000012550170 525924900 /nfs/dbraw/zinc/92/49/00/525924900.db2.gz RCSVQCSCHSUYGX-UGSOOPFHSA-N 1 2 448.748 4.509 50 0 IJAALO C[C@@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000022620558 526183977 /nfs/dbraw/zinc/18/39/77/526183977.db2.gz PSGXMWWTIAZQRH-KSKOPSKJSA-N 1 2 442.604 4.907 50 0 IJAALO C[C@H](c1nnc(-c2ccc(F)cc2)o1)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022912553 526187501 /nfs/dbraw/zinc/18/75/01/526187501.db2.gz MKMQJCNQBLJXCT-OAHLLOKOSA-N 1 2 434.437 4.773 50 0 IJAALO C[C@H](c1nnc(-c2ccc(F)cc2)o1)[NH+]1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022912553 526187510 /nfs/dbraw/zinc/18/75/10/526187510.db2.gz MKMQJCNQBLJXCT-OAHLLOKOSA-N 1 2 434.437 4.773 50 0 IJAALO O=C(CCCc1nc2ccccc2s1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000012393192 526467090 /nfs/dbraw/zinc/46/70/90/526467090.db2.gz XPKJXDLUJPTFRK-UHFFFAOYSA-N 1 2 447.526 4.982 50 0 IJAALO O=C(CC[C@H]1CCC[N@H+](Cc2c(F)ccc(F)c2F)C1)NCc1ccc(F)c(F)c1 ZINC000012298671 526570370 /nfs/dbraw/zinc/57/03/70/526570370.db2.gz XDWLPSUJAYNYMH-CQSZACIVSA-N 1 2 426.429 4.691 50 0 IJAALO O=C(CC[C@H]1CCC[N@@H+](Cc2c(F)ccc(F)c2F)C1)NCc1ccc(F)c(F)c1 ZINC000012298671 526570375 /nfs/dbraw/zinc/57/03/75/526570375.db2.gz XDWLPSUJAYNYMH-CQSZACIVSA-N 1 2 426.429 4.691 50 0 IJAALO Cc1nc(COc2ccccc2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cs1 ZINC000012616185 526910176 /nfs/dbraw/zinc/91/01/76/526910176.db2.gz YCUJUKUMCFKKSE-JXMROGBWSA-N 1 2 433.577 4.502 50 0 IJAALO Clc1ccccc1C[NH+]1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000022752473 526987810 /nfs/dbraw/zinc/98/78/10/526987810.db2.gz RYNAOHBPEVMWFL-UHFFFAOYSA-N 1 2 427.957 4.510 50 0 IJAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1cc(-c2ccc(C)cc2)no1 ZINC000020813291 527539619 /nfs/dbraw/zinc/53/96/19/527539619.db2.gz BVGKVNKZGHZPOU-UHFFFAOYSA-N 1 2 429.524 4.523 50 0 IJAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1cc(-c2ccc(C)cc2)no1 ZINC000020813291 527539624 /nfs/dbraw/zinc/53/96/24/527539624.db2.gz BVGKVNKZGHZPOU-UHFFFAOYSA-N 1 2 429.524 4.523 50 0 IJAALO CCCC[C@H](CC)C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2F)CC1 ZINC000006705346 534983540 /nfs/dbraw/zinc/98/35/40/534983540.db2.gz PXIRENKUBMSVLQ-FQEVSTJZSA-N 1 2 426.580 4.688 50 0 IJAALO COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000001080688 555625948 /nfs/dbraw/zinc/62/59/48/555625948.db2.gz DIPWQLMSRKMYBF-DEOSSOPVSA-N 1 2 440.503 4.981 50 0 IJAALO Fc1cccc(-c2nnc([C@H]3CC34CC[NH+](Cc3nc(Cc5ccccc5)no3)CC4)o2)c1 ZINC000071890578 555747343 /nfs/dbraw/zinc/74/73/43/555747343.db2.gz IIADKKKNOPSJED-HXUWFJFHSA-N 1 2 445.498 4.619 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[N@@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000034871150 555925760 /nfs/dbraw/zinc/92/57/60/555925760.db2.gz BFGPWIUEHZHZRY-BFQNTYOBSA-N 1 2 435.391 4.635 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[N@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000034871150 555925765 /nfs/dbraw/zinc/92/57/65/555925765.db2.gz BFGPWIUEHZHZRY-BFQNTYOBSA-N 1 2 435.391 4.635 50 0 IJAALO COc1ccc(C[N@@H+]2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)cc1OC ZINC000011908829 556374382 /nfs/dbraw/zinc/37/43/82/556374382.db2.gz HOYRANAPKXARTD-XMMPIXPASA-N 1 2 433.548 4.765 50 0 IJAALO COc1ccc(C[N@H+]2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)cc1OC ZINC000011908829 556374384 /nfs/dbraw/zinc/37/43/84/556374384.db2.gz HOYRANAPKXARTD-XMMPIXPASA-N 1 2 433.548 4.765 50 0 IJAALO Oc1ccccc1N1CC[NH+](Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)CC1 ZINC000032819316 556411914 /nfs/dbraw/zinc/41/19/14/556411914.db2.gz PEIVOVGOMQNQNP-UHFFFAOYSA-N 1 2 432.955 4.766 50 0 IJAALO C[C@@H](c1nnc(SCc2nc(-c3cccs3)no2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000032668413 556418207 /nfs/dbraw/zinc/41/82/07/556418207.db2.gz MUYHMBCSJXABQT-LBPRGKRZSA-N 1 2 446.989 4.947 50 0 IJAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccccc1SCc1ccsc1 ZINC000012973023 556419382 /nfs/dbraw/zinc/41/93/82/556419382.db2.gz PIKWDNRFGYFWJC-UHFFFAOYSA-N 1 2 438.618 4.803 50 0 IJAALO Nc1nc(CSc2[nH+]cnc3c2cnn3-c2ccccc2)nc2sc3c(c21)CCCC3 ZINC000032842569 556427776 /nfs/dbraw/zinc/42/77/76/556427776.db2.gz ZIQHONIVSLOBGZ-UHFFFAOYSA-N 1 2 445.577 4.574 50 0 IJAALO C[C@H](c1nnc(SCCCC(=O)c2ccc(F)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000032691321 556439908 /nfs/dbraw/zinc/43/99/08/556439908.db2.gz ANBONTRYBWMROQ-OAHLLOKOSA-N 1 2 430.524 4.923 50 0 IJAALO O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000028507180 556456443 /nfs/dbraw/zinc/45/64/43/556456443.db2.gz KIXBLZMRMKSPGK-UHFFFAOYSA-N 1 2 439.544 4.742 50 0 IJAALO COc1cc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc(Cl)c1OC(C)C ZINC000013096191 556456883 /nfs/dbraw/zinc/45/68/83/556456883.db2.gz VWVFEGPTWHNMCP-UHFFFAOYSA-N 1 2 437.367 4.747 50 0 IJAALO Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)c1cnc(C[NH+]2CCCC2)s1 ZINC000014969176 556466419 /nfs/dbraw/zinc/46/64/19/556466419.db2.gz CYURLUQYYWVDCR-LJQANCHMSA-N 1 2 449.624 4.677 50 0 IJAALO Cc1nc(C[NH2+]Cc2cc3cc4c(cc3nc2OCc2cccc(F)c2)OCO4)cs1 ZINC000014982589 556471652 /nfs/dbraw/zinc/47/16/52/556471652.db2.gz HXURHXCWMWTWNM-UHFFFAOYSA-N 1 2 437.496 4.736 50 0 IJAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)c1 ZINC000013128147 556477468 /nfs/dbraw/zinc/47/74/68/556477468.db2.gz GFVAKOMMEMHCHN-QGZVFWFLSA-N 1 2 437.521 4.599 50 0 IJAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)c1 ZINC000013128147 556477471 /nfs/dbraw/zinc/47/74/71/556477471.db2.gz GFVAKOMMEMHCHN-QGZVFWFLSA-N 1 2 437.521 4.599 50 0 IJAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)o1 ZINC000013164535 556496756 /nfs/dbraw/zinc/49/67/56/556496756.db2.gz JOQNDEBHUKIZMD-IBGZPJMESA-N 1 2 444.491 4.808 50 0 IJAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)o1 ZINC000013164535 556496759 /nfs/dbraw/zinc/49/67/59/556496759.db2.gz JOQNDEBHUKIZMD-IBGZPJMESA-N 1 2 444.491 4.808 50 0 IJAALO CCCn1cc(C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)n1 ZINC000015073942 556498146 /nfs/dbraw/zinc/49/81/46/556498146.db2.gz LJZTWGUFBHESBC-HSZRJFAPSA-N 1 2 433.556 4.782 50 0 IJAALO CCCn1cc(C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)n1 ZINC000015073942 556498148 /nfs/dbraw/zinc/49/81/48/556498148.db2.gz LJZTWGUFBHESBC-HSZRJFAPSA-N 1 2 433.556 4.782 50 0 IJAALO COc1cc(C(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc(OC)c1OC ZINC000032960842 556571028 /nfs/dbraw/zinc/57/10/28/556571028.db2.gz IKUPBUWIXQBMSJ-UHFFFAOYSA-N 1 2 445.519 4.637 50 0 IJAALO CC(C)(C)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000017096141 556659950 /nfs/dbraw/zinc/65/99/50/556659950.db2.gz XCODBBORNLWWNE-UHFFFAOYSA-N 1 2 428.642 4.788 50 0 IJAALO CCc1nc(CN2CC[NH+]([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cs1 ZINC000057991918 556750902 /nfs/dbraw/zinc/75/09/02/556750902.db2.gz MQQOAYNYIUWUCL-IBGZPJMESA-N 1 2 434.609 4.517 50 0 IJAALO CCOc1ccc(NC(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)cc1 ZINC000064800272 556827330 /nfs/dbraw/zinc/82/73/30/556827330.db2.gz LSKOHWUXPINCEB-UHFFFAOYSA-N 1 2 446.555 4.590 50 0 IJAALO COc1ccc(NC(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)c(C)c1 ZINC000065363458 556835141 /nfs/dbraw/zinc/83/51/41/556835141.db2.gz CVRYSLITSSKRGS-UHFFFAOYSA-N 1 2 446.555 4.508 50 0 IJAALO CC(C)N(C(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(C)C ZINC000008725896 556843449 /nfs/dbraw/zinc/84/34/49/556843449.db2.gz TUUZGBLMZFMTGY-GOSISDBHSA-N 1 2 447.624 4.691 50 0 IJAALO CC(C)Oc1ccc(CNC(=O)C2CCN(c3[nH]c4ccc(Cl)cc4[nH+]3)CC2)cc1 ZINC000033071219 556851632 /nfs/dbraw/zinc/85/16/32/556851632.db2.gz AICDNRWJYOEGRT-UHFFFAOYSA-N 1 2 426.948 4.536 50 0 IJAALO COc1ccc(C(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)cc1OC ZINC000033078147 556852996 /nfs/dbraw/zinc/85/29/96/556852996.db2.gz IZOGGKPHIMIZJT-UHFFFAOYSA-N 1 2 447.539 4.788 50 0 IJAALO O=C(c1ccc(Cl)cc1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106691 556859373 /nfs/dbraw/zinc/85/93/73/556859373.db2.gz DUSRSXNGUJPUBG-UHFFFAOYSA-N 1 2 430.939 4.700 50 0 IJAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1C ZINC000019942828 556953951 /nfs/dbraw/zinc/95/39/51/556953951.db2.gz TWKPVNOJGAWZCP-UHFFFAOYSA-N 1 2 434.605 4.708 50 0 IJAALO COC(=O)C[C@H]([NH2+][C@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1ccc(C)cc1C ZINC000020058058 556975342 /nfs/dbraw/zinc/97/53/42/556975342.db2.gz ULHXJLRJVKEGRM-AZGAKELHSA-N 1 2 446.522 4.991 50 0 IJAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4nc(-c5ccccc5)oc4C)CC3)c2c1 ZINC000020213219 556999006 /nfs/dbraw/zinc/99/90/06/556999006.db2.gz LBZVYHBDXOQBTK-UHFFFAOYSA-N 1 2 443.547 4.637 50 0 IJAALO CCc1ccc2oc(=O)cc(CN3CC[NH+](Cc4nc(-c5ccccc5)oc4C)CC3)c2c1 ZINC000020213219 556999011 /nfs/dbraw/zinc/99/90/11/556999011.db2.gz LBZVYHBDXOQBTK-UHFFFAOYSA-N 1 2 443.547 4.637 50 0 IJAALO COc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000023157273 557030172 /nfs/dbraw/zinc/03/01/72/557030172.db2.gz XFNUNEWCEAKEMS-JOCHJYFZSA-N 1 2 448.592 4.858 50 0 IJAALO CC(C)(C)OC(=O)NC(C)(C)c1noc(C[N@H+]2Cc3ccccc3[C@H](c3ccccc3)C2)n1 ZINC000048299390 557061695 /nfs/dbraw/zinc/06/16/95/557061695.db2.gz BASHCRZOUCZRRZ-NRFANRHFSA-N 1 2 448.567 4.977 50 0 IJAALO CC(C)(C)OC(=O)NC(C)(C)c1noc(C[N@@H+]2Cc3ccccc3[C@H](c3ccccc3)C2)n1 ZINC000048299390 557061697 /nfs/dbraw/zinc/06/16/97/557061697.db2.gz BASHCRZOUCZRRZ-NRFANRHFSA-N 1 2 448.567 4.977 50 0 IJAALO COc1cccc(-c2nnc(SCc3cn4cccc(C)c4[nH+]3)n2Cc2ccco2)c1 ZINC000023556067 557098468 /nfs/dbraw/zinc/09/84/68/557098468.db2.gz UYUFUAPZTJVUEL-UHFFFAOYSA-N 1 2 431.521 4.843 50 0 IJAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Nc3ccc(F)cc3)CC2)cc1OC ZINC000023739296 557112716 /nfs/dbraw/zinc/11/27/16/557112716.db2.gz ZNPPCAHGPAKSJM-UHFFFAOYSA-N 1 2 449.526 4.545 50 0 IJAALO CCc1[nH+]c(SC[C@@H](O)COc2ccccc2F)nc(N)c1-c1ccc(Cl)cc1 ZINC000024843834 557173885 /nfs/dbraw/zinc/17/38/85/557173885.db2.gz WDQKLJCWAMCIHC-HNNXBMFYSA-N 1 2 433.936 4.613 50 0 IJAALO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 ZINC000024988467 557187030 /nfs/dbraw/zinc/18/70/30/557187030.db2.gz BGYVLNYLFFIPLT-JOCHJYFZSA-N 1 2 434.609 4.731 50 0 IJAALO Cn1cccc1[C@H]1CCC[N@H+]1CC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 ZINC000024988467 557187031 /nfs/dbraw/zinc/18/70/31/557187031.db2.gz BGYVLNYLFFIPLT-JOCHJYFZSA-N 1 2 434.609 4.731 50 0 IJAALO Cc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccccc2-c2[nH+]cc3n2CCCC3)cc1 ZINC000408515596 557412392 /nfs/dbraw/zinc/41/23/92/557412392.db2.gz AYYNNQQAQODBDI-SFHVURJKSA-N 1 2 448.592 4.894 50 0 IJAALO Cc1ccccc1-c1nc(C[N@@H+]2CCCC[C@@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)no1 ZINC000107539062 557536210 /nfs/dbraw/zinc/53/62/10/557536210.db2.gz KMJGPDCFGSQZBB-WOJBJXKFSA-N 1 2 426.561 4.799 50 0 IJAALO Cc1ccccc1-c1nc(C[N@H+]2CCCC[C@@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)no1 ZINC000107539062 557536213 /nfs/dbraw/zinc/53/62/13/557536213.db2.gz KMJGPDCFGSQZBB-WOJBJXKFSA-N 1 2 426.561 4.799 50 0 IJAALO COc1cccc(C[N@@H+](C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c1OC ZINC000003586618 562936581 /nfs/dbraw/zinc/93/65/81/562936581.db2.gz VAXZFKLPMUHBSZ-UHFFFAOYSA-N 1 2 434.492 4.682 50 0 IJAALO COc1cccc(C[N@H+](C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c1OC ZINC000003586618 562936582 /nfs/dbraw/zinc/93/65/82/562936582.db2.gz VAXZFKLPMUHBSZ-UHFFFAOYSA-N 1 2 434.492 4.682 50 0 IJAALO COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@@H+](Cc2ccccc2)CC4)cc1 ZINC000008599355 562954723 /nfs/dbraw/zinc/95/47/23/562954723.db2.gz AOFMKFMSIIZCDJ-UHFFFAOYSA-N 1 2 444.560 4.698 50 0 IJAALO COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@H+](Cc2ccccc2)CC4)cc1 ZINC000008599355 562954724 /nfs/dbraw/zinc/95/47/24/562954724.db2.gz AOFMKFMSIIZCDJ-UHFFFAOYSA-N 1 2 444.560 4.698 50 0 IJAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2OC)c(C)c1 ZINC000008600404 562955061 /nfs/dbraw/zinc/95/50/61/562955061.db2.gz DGTSMSYEYFQBPH-UHFFFAOYSA-N 1 2 443.569 4.922 50 0 IJAALO C[NH+](C)CCCN1C(=O)c2n[nH]c(-c3ccc(Cl)cc3O)c2[C@H]1c1ccc(Cl)cc1 ZINC000008845492 562965177 /nfs/dbraw/zinc/96/51/77/562965177.db2.gz CZEYOONATWUTGQ-OAQYLSRUSA-N 1 2 445.350 4.586 50 0 IJAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000015870518 568851967 /nfs/dbraw/zinc/85/19/67/568851967.db2.gz VRINWZYFGQJHFS-UHFFFAOYSA-N 1 2 425.941 4.813 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@@H](C)[N@H+](C)Cc2ccccc2F)sc2c1CC[C@H](C)C2 ZINC000016043673 568868623 /nfs/dbraw/zinc/86/86/23/568868623.db2.gz KBGJNWWIRMBKQY-LSDHHAIUSA-N 1 2 432.561 4.648 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@@H](C)[N@@H+](C)Cc2ccccc2F)sc2c1CC[C@H](C)C2 ZINC000016043673 568868625 /nfs/dbraw/zinc/86/86/25/568868625.db2.gz KBGJNWWIRMBKQY-LSDHHAIUSA-N 1 2 432.561 4.648 50 0 IJAALO COc1ccc([C@@H](NC(=O)/C=C/c2ccc(-c3ccccc3F)o2)c2[nH+]ccn2C)cc1 ZINC000016475627 568908840 /nfs/dbraw/zinc/90/88/40/568908840.db2.gz XTILCTPDFHNPNN-SWDTZWKESA-N 1 2 431.467 4.747 50 0 IJAALO CCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(Cl)cc2)CC1 ZINC000035807026 568926213 /nfs/dbraw/zinc/92/62/13/568926213.db2.gz VSXNNGQWOXTAPP-UHFFFAOYSA-N 1 2 429.008 4.957 50 0 IJAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)N3CCOCC3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073433 568945828 /nfs/dbraw/zinc/94/58/28/568945828.db2.gz BRQRNYMJLMENBN-OAQYLSRUSA-N 1 2 433.552 4.527 50 0 IJAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)N3CCOCC3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073433 568945831 /nfs/dbraw/zinc/94/58/31/568945831.db2.gz BRQRNYMJLMENBN-OAQYLSRUSA-N 1 2 433.552 4.527 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)cc(C)[nH+]2)cc1 ZINC000064800277 568961311 /nfs/dbraw/zinc/96/13/11/568961311.db2.gz SHIRPJHSMWWNFY-UHFFFAOYSA-N 1 2 436.947 4.845 50 0 IJAALO COC(=O)C[C@H]([NH2+][C@H]1c2ccccc2C(=O)N1[C@H](C)c1ccccc1)c1cccc(F)c1 ZINC000036154242 568964175 /nfs/dbraw/zinc/96/41/75/568964175.db2.gz NXBINCCJBLFLIN-WSNNEZGNSA-N 1 2 432.495 4.935 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[N@@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000036370387 569088560 /nfs/dbraw/zinc/08/85/60/569088560.db2.gz WYPPPDHNUJGYLT-BFQNTYOBSA-N 1 2 435.391 4.635 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[N@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000036370387 569088561 /nfs/dbraw/zinc/08/85/61/569088561.db2.gz WYPPPDHNUJGYLT-BFQNTYOBSA-N 1 2 435.391 4.635 50 0 IJAALO Cc1cccc(-c2noc(C3CC[NH+](CC(=O)Nc4ccccc4C(F)(F)F)CC3)n2)c1 ZINC000065184133 569113933 /nfs/dbraw/zinc/11/39/33/569113933.db2.gz JHRJHKDMMIXPLT-UHFFFAOYSA-N 1 2 444.457 4.882 50 0 IJAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C)C(=O)NCCc3ccccn3)c2cc1C ZINC000037397138 569193168 /nfs/dbraw/zinc/19/31/68/569193168.db2.gz LNGRUDYEJXKYAM-LJQANCHMSA-N 1 2 430.527 4.698 50 0 IJAALO Cc1noc(C)c1COc1ccccc1C(=O)N1CC[NH+]([C@@H](C)c2cccc(F)c2)CC1 ZINC000095350586 569362022 /nfs/dbraw/zinc/36/20/22/569362022.db2.gz VWQAAUIDXIMPCH-SFHVURJKSA-N 1 2 437.515 4.529 50 0 IJAALO C[C@@H](NC(=O)C1CCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)CC1)c1ccccc1 ZINC000096124041 569385446 /nfs/dbraw/zinc/38/54/46/569385446.db2.gz SZOSXUWYCYZNOI-LJQANCHMSA-N 1 2 425.536 4.514 50 0 IJAALO Cc1ccc(C)c([C@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000096183751 569386056 /nfs/dbraw/zinc/38/60/56/569386056.db2.gz ICWSHNFIPXHIIW-VWLOTQADSA-N 1 2 438.568 4.538 50 0 IJAALO CCCN(C)c1cc(CC)[nH+]c(SCc2cccc(C(=O)NCc3cccnc3)c2)n1 ZINC000096211163 569386664 /nfs/dbraw/zinc/38/66/64/569386664.db2.gz KZAMOCIPOTXGFG-UHFFFAOYSA-N 1 2 435.597 4.503 50 0 IJAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1cccc(Cl)c1 ZINC000096316847 569392885 /nfs/dbraw/zinc/39/28/85/569392885.db2.gz CWWASGNQFVGBEM-UHFFFAOYSA-N 1 2 439.003 4.609 50 0 IJAALO Cc1cccc(Cc2c(C)[nH+]c(C(C)C)nc2N2CCN(C(=O)c3cccs3)CC2)c1 ZINC000096317254 569393196 /nfs/dbraw/zinc/39/31/96/569393196.db2.gz FLHFQDQPXIRHHK-UHFFFAOYSA-N 1 2 434.609 4.832 50 0 IJAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000056945233 569428033 /nfs/dbraw/zinc/42/80/33/569428033.db2.gz QRMVIYOEBMRMHD-NRFANRHFSA-N 1 2 443.469 4.592 50 0 IJAALO Fc1ccc(N2CC[NH+](Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)cc1 ZINC000057427832 569434804 /nfs/dbraw/zinc/43/48/04/569434804.db2.gz PGOHOHMASLGBPP-UHFFFAOYSA-N 1 2 444.510 4.777 50 0 IJAALO COc1ccc(C(C)=O)cc1C[C@@H](C(=O)c1ccc(Br)cc1)[NH+]1CCCCC1 ZINC000003355892 569447633 /nfs/dbraw/zinc/44/76/33/569447633.db2.gz JUMBTGZXWGTBIH-NRFANRHFSA-N 1 2 444.369 4.940 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccc2ccccc2c1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003584871 569454440 /nfs/dbraw/zinc/45/44/40/569454440.db2.gz XHNYYSRLCNVOND-UHFFFAOYSA-N 1 2 429.442 4.546 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccc2ccccc2c1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003584871 569454441 /nfs/dbraw/zinc/45/44/41/569454441.db2.gz XHNYYSRLCNVOND-UHFFFAOYSA-N 1 2 429.442 4.546 50 0 IJAALO CSc1ccc(CNc2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)cc1 ZINC000067288355 569467359 /nfs/dbraw/zinc/46/73/59/569467359.db2.gz VHWSCSIAMAVMQZ-UHFFFAOYSA-N 1 2 427.957 4.695 50 0 IJAALO O=C(CCc1ccc(-c2ccccc2F)o1)Nc1cccc(NC(=O)CCn2cc[nH+]c2)c1 ZINC000040117557 569489288 /nfs/dbraw/zinc/48/92/88/569489288.db2.gz XVMCTMRVQGCYCJ-UHFFFAOYSA-N 1 2 446.482 4.882 50 0 IJAALO O=C(CCn1cc[nH+]c1)Nc1cccc(C(=O)N[C@@H](c2cccs2)c2ccc(F)cc2)c1 ZINC000040157997 569494481 /nfs/dbraw/zinc/49/44/81/569494481.db2.gz SVODULZRYIMCOW-HSZRJFAPSA-N 1 2 448.523 4.632 50 0 IJAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(O)cc2)cc1 ZINC000009288273 569519353 /nfs/dbraw/zinc/51/93/53/569519353.db2.gz PACYPQUTGBMEIU-HSZRJFAPSA-N 1 2 426.476 4.678 50 0 IJAALO CC(C)Cc1noc(C[NH+]2CCC3(C[C@@H]3c3nc(-c4cccc(Cl)c4)no3)CC2)n1 ZINC000069815116 569519788 /nfs/dbraw/zinc/51/97/88/569519788.db2.gz RRMFOIYVMHAEHE-QGZVFWFLSA-N 1 2 427.936 4.741 50 0 IJAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009293671 569520307 /nfs/dbraw/zinc/52/03/07/569520307.db2.gz SWSUHBBWVUFAQU-PKTZIBPZSA-N 1 2 443.894 4.548 50 0 IJAALO Cc1cccc(-n2ccnc2SCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1C ZINC000009317716 569522436 /nfs/dbraw/zinc/52/24/36/569522436.db2.gz JMRXQHUQADBUNM-LJQANCHMSA-N 1 2 431.565 4.644 50 0 IJAALO Cc1sc2nc(C)nc(SCC(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)c2c1C ZINC000009378104 569527545 /nfs/dbraw/zinc/52/75/45/569527545.db2.gz XBDSAEGJISYDHH-CQSZACIVSA-N 1 2 437.594 4.772 50 0 IJAALO CC[C@@H](c1nnc(SCc2nc(-c3ccccc3)no2)n1Cc1ccccc1)[NH+](C)C ZINC000009502605 569541747 /nfs/dbraw/zinc/54/17/47/569541747.db2.gz MISUXWAYDKLNIY-IBGZPJMESA-N 1 2 434.569 4.681 50 0 IJAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2)n1 ZINC000009572441 569547742 /nfs/dbraw/zinc/54/77/42/569547742.db2.gz FGFGCMQSAJMMOO-UHFFFAOYSA-N 1 2 425.558 4.686 50 0 IJAALO C[C@@H](NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009635259 569554639 /nfs/dbraw/zinc/55/46/39/569554639.db2.gz KYVWPPZLSIWVQM-HXUWFJFHSA-N 1 2 427.504 4.821 50 0 IJAALO CCCn1c(C)cc(C(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c1C ZINC000009729298 569564220 /nfs/dbraw/zinc/56/42/20/569564220.db2.gz PBORRPNNCQOQCB-KRWDZBQOSA-N 1 2 443.592 4.832 50 0 IJAALO O=C(/C=C/c1cccs1)N(CCCn1cc[nH+]c1)c1nc2c(cc(F)cc2F)s1 ZINC000010381589 569581707 /nfs/dbraw/zinc/58/17/07/569581707.db2.gz JPXFQLHDWOJUIG-SNAWJCMRSA-N 1 2 430.505 4.969 50 0 IJAALO Cc1cc(C(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)cc(Cl)n1 ZINC000023322805 569587194 /nfs/dbraw/zinc/58/71/94/569587194.db2.gz LQQVLWLTOTVZMB-UHFFFAOYSA-N 1 2 449.982 4.607 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)N1CCCc2ccccc21 ZINC000009517665 132232563 /nfs/dbraw/zinc/23/25/63/132232563.db2.gz VJOQYCKRWUFBFE-UHFFFAOYSA-N 1 2 435.940 4.540 50 0 IJAALO CC(C)(C)C1CCC(NC(=O)C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)CC1 ZINC000022751980 518605321 /nfs/dbraw/zinc/60/53/21/518605321.db2.gz MPSATJYHQQELKR-UHFFFAOYSA-N 1 2 440.459 4.832 50 0 IJAALO CC(C)(C)c1ccc(Cn2c3ccccc3n(C[C@H](O)COc3ccccc3)c2=[NH2+])cc1 ZINC000020827510 519034538 /nfs/dbraw/zinc/03/45/38/519034538.db2.gz QJOIKTKBPKNQBC-QFIPXVFZSA-N 1 2 429.564 4.708 50 0 IJAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000022807806 521546596 /nfs/dbraw/zinc/54/65/96/521546596.db2.gz LLQHDRVKXVBOFY-XMMPIXPASA-N 1 2 435.593 4.644 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1ccc(C)cc1C)CC2 ZINC000012911951 523051013 /nfs/dbraw/zinc/05/10/13/523051013.db2.gz OJFOGZPGVWACQA-MHZLTWQESA-N 1 2 430.548 4.907 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccc(C)cc1C)CC2 ZINC000012911951 523051021 /nfs/dbraw/zinc/05/10/21/523051021.db2.gz OJFOGZPGVWACQA-MHZLTWQESA-N 1 2 430.548 4.907 50 0 IJAALO CCc1cc(N(CC)CC)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)[nH+]1 ZINC000036028338 523789605 /nfs/dbraw/zinc/78/96/05/523789605.db2.gz GQZCTNHNPJNSSM-UHFFFAOYSA-N 1 2 449.624 4.545 50 0 IJAALO CCc1ccc(C(=O)N2CCCN(c3nc(C)[nH+]c(C)c3Cc3cccc(F)c3)CC2)cc1 ZINC000035363622 523883487 /nfs/dbraw/zinc/88/34/87/523883487.db2.gz KRFQCTSVKPPMOH-UHFFFAOYSA-N 1 2 446.570 4.738 50 0 IJAALO CCc1ccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)CC2)cc1 ZINC000021795342 523981931 /nfs/dbraw/zinc/98/19/31/523981931.db2.gz WQWJGXAJWAZGPK-UHFFFAOYSA-N 1 2 430.556 4.754 50 0 IJAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCCOC(C)C)CC2)cc1 ZINC000021159465 524771107 /nfs/dbraw/zinc/77/11/07/524771107.db2.gz AFXYTFNQQLKXHE-UHFFFAOYSA-N 1 2 448.611 4.541 50 0 IJAALO Cc1cc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)nc(-c2cccc(F)c2)[nH+]1 ZINC000035890271 525075576 /nfs/dbraw/zinc/07/55/76/525075576.db2.gz GPXYFMYBHUTXLM-UHFFFAOYSA-N 1 2 432.543 4.851 50 0 IJAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)Nc3ccc(Br)cc3)cc12 ZINC000032953874 525085088 /nfs/dbraw/zinc/08/50/88/525085088.db2.gz DWMQUYJSQSZSOO-UHFFFAOYSA-N 1 2 441.329 4.786 50 0 IJAALO Cc1c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)oc2c1C(=O)CCC2 ZINC000020546982 525581699 /nfs/dbraw/zinc/58/16/99/525581699.db2.gz MZIYJKRIECCIAS-UHFFFAOYSA-N 1 2 428.532 4.654 50 0 IJAALO Cc1ccc2[nH]c(=O)c(CNc3ccc([NH+]4CCCCC4)cc3C(=O)N3CCCC3)cc2c1 ZINC000020890814 526095312 /nfs/dbraw/zinc/09/53/12/526095312.db2.gz OJVPCXNRHQDCIU-UHFFFAOYSA-N 1 2 444.579 4.675 50 0 IJAALO C[C@H](c1nc(=O)c2c(-c3cccs3)csc2[nH]1)[N@H+](C)Cc1ccc2c(c1)OCCO2 ZINC000012913579 526182764 /nfs/dbraw/zinc/18/27/64/526182764.db2.gz QNMQBNKPYKPMDI-CYBMUJFWSA-N 1 2 439.562 4.677 50 0 IJAALO C[C@H](c1nc(=O)c2c(-c3cccs3)csc2[nH]1)[N@@H+](C)Cc1ccc2c(c1)OCCO2 ZINC000012913579 526182769 /nfs/dbraw/zinc/18/27/69/526182769.db2.gz QNMQBNKPYKPMDI-CYBMUJFWSA-N 1 2 439.562 4.677 50 0 IJAALO C[C@@H](c1nnc(-c2ccc(F)cc2)o1)N1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022912556 526183827 /nfs/dbraw/zinc/18/38/27/526183827.db2.gz MKMQJCNQBLJXCT-HNNXBMFYSA-N 1 2 434.437 4.773 50 0 IJAALO C[C@@H](c1nnc(-c2ccc(F)cc2)o1)[NH+]1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000022912556 526183835 /nfs/dbraw/zinc/18/38/35/526183835.db2.gz MKMQJCNQBLJXCT-HNNXBMFYSA-N 1 2 434.437 4.773 50 0 IJAALO O=C(C1CCCC1)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1 ZINC000035979692 526295576 /nfs/dbraw/zinc/29/55/76/526295576.db2.gz FGQOPHMFHSZUOB-IBGZPJMESA-N 1 2 436.383 4.936 50 0 IJAALO O=C(Nc1cccc(C(F)(F)F)c1)C1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000021724418 527330075 /nfs/dbraw/zinc/33/00/75/527330075.db2.gz JHIBTEBZWJMMMG-UHFFFAOYSA-N 1 2 448.420 4.745 50 0 IJAALO CCCCC(=O)N1CC[NH+](C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000034915476 555930336 /nfs/dbraw/zinc/93/03/36/555930336.db2.gz OGYSXHSDDUYTOL-DEOSSOPVSA-N 1 2 445.003 4.941 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccccn1 ZINC000011664861 556345695 /nfs/dbraw/zinc/34/56/95/556345695.db2.gz DQVRIZLEEKWATJ-MHZLTWQESA-N 1 2 435.531 4.785 50 0 IJAALO COc1ccc(C[N@H+](C)Cc2nnc(SCC(C)C)n2-c2cccc(OC)c2)cc1 ZINC000012051011 556392510 /nfs/dbraw/zinc/39/25/10/556392510.db2.gz ZKQWHQDVKVZSSA-UHFFFAOYSA-N 1 2 426.586 4.665 50 0 IJAALO COc1ccc(C[N@@H+](C)Cc2nnc(SCC(C)C)n2-c2cccc(OC)c2)cc1 ZINC000012051011 556392515 /nfs/dbraw/zinc/39/25/15/556392515.db2.gz ZKQWHQDVKVZSSA-UHFFFAOYSA-N 1 2 426.586 4.665 50 0 IJAALO O=C(NCc1cccnc1-n1cc[nH+]c1)c1ccccc1Nc1cccc(C(F)(F)F)c1 ZINC000029916904 556486543 /nfs/dbraw/zinc/48/65/43/556486543.db2.gz DMIFMGMAGFAHBX-UHFFFAOYSA-N 1 2 437.425 4.960 50 0 IJAALO O=C(c1cc(C2CC2)on1)N1CC[NH+](Cc2ccc(-c3cccc(Cl)c3)s2)CC1 ZINC000030509873 556495892 /nfs/dbraw/zinc/49/58/92/556495892.db2.gz LZCFTIWCFPBQRC-UHFFFAOYSA-N 1 2 427.957 4.892 50 0 IJAALO CCOc1ccc(C[N@@H+]2CCc3nc(Nc4ccc(OC)cc4)ncc3C2)cc1OCC ZINC000015778921 556551179 /nfs/dbraw/zinc/55/11/79/556551179.db2.gz AVDSABUPYWTBPY-UHFFFAOYSA-N 1 2 434.540 4.585 50 0 IJAALO CCOc1ccc(C[N@H+]2CCc3nc(Nc4ccc(OC)cc4)ncc3C2)cc1OCC ZINC000015778921 556551180 /nfs/dbraw/zinc/55/11/80/556551180.db2.gz AVDSABUPYWTBPY-UHFFFAOYSA-N 1 2 434.540 4.585 50 0 IJAALO CCOc1c(Cl)cc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OC ZINC000016262324 556595171 /nfs/dbraw/zinc/59/51/71/556595171.db2.gz YXXZPDFNTHEBFY-SFHVURJKSA-N 1 2 434.323 4.654 50 0 IJAALO CC[C@@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(F)c2)CC1)c1ccccc1 ZINC000033679349 556621351 /nfs/dbraw/zinc/62/13/51/556621351.db2.gz BRANIIMYVSWXPS-XMMPIXPASA-N 1 2 446.570 4.666 50 0 IJAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+](Cc1ccccn1)C[C@@H]1CCCO1 ZINC000055107810 556734930 /nfs/dbraw/zinc/73/49/30/556734930.db2.gz CTRJXDZKYHBNJJ-KRWDZBQOSA-N 1 2 441.915 4.608 50 0 IJAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+](Cc1ccccn1)C[C@@H]1CCCO1 ZINC000055107810 556734935 /nfs/dbraw/zinc/73/49/35/556734935.db2.gz CTRJXDZKYHBNJJ-KRWDZBQOSA-N 1 2 441.915 4.608 50 0 IJAALO O=c1nc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)[nH]c2scc(-c3ccco3)c21 ZINC000058172502 556768574 /nfs/dbraw/zinc/76/85/74/556768574.db2.gz DGFLCDTVBVAUAM-KRWDZBQOSA-N 1 2 449.532 4.743 50 0 IJAALO O=c1nc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)[nH]c2scc(-c3ccco3)c21 ZINC000058172502 556768576 /nfs/dbraw/zinc/76/85/76/556768576.db2.gz DGFLCDTVBVAUAM-KRWDZBQOSA-N 1 2 449.532 4.743 50 0 IJAALO O=C(c1c[nH+]c2ccccc2c1Nc1ccc(Br)cc1)N1CCSCC1 ZINC000064471859 556824460 /nfs/dbraw/zinc/82/44/60/556824460.db2.gz PDYCGADNNDXDRL-UHFFFAOYSA-N 1 2 428.355 4.930 50 0 IJAALO CC(C)(C)c1ccc(C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000019633456 556833742 /nfs/dbraw/zinc/83/37/42/556833742.db2.gz SQQZKDOINFYNSD-UHFFFAOYSA-N 1 2 441.424 4.797 50 0 IJAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cccc(F)c4C)CC3)[nH+]c(C)n2)cc1 ZINC000067629893 556845181 /nfs/dbraw/zinc/84/51/81/556845181.db2.gz TYBPTWUGXDZQAD-UHFFFAOYSA-N 1 2 434.519 4.639 50 0 IJAALO CCOC(=O)c1c2ccc(C)c(OCc3[nH+]cc(C)c(OC)c3C)c2sc1NC(C)=O ZINC000033113651 556860405 /nfs/dbraw/zinc/86/04/05/556860405.db2.gz QGNHTXQKENXGDW-UHFFFAOYSA-N 1 2 442.537 4.944 50 0 IJAALO COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(CCc2[nH]c3ccccc3[nH+]2)c1 ZINC000033116568 556862430 /nfs/dbraw/zinc/86/24/30/556862430.db2.gz KLBRKEJDRWWZIN-UHFFFAOYSA-N 1 2 441.940 4.811 50 0 IJAALO COc1ccc(NC(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)c(OC)c1 ZINC000033252156 556892689 /nfs/dbraw/zinc/89/26/89/556892689.db2.gz AHEGRSACWSQQTD-UHFFFAOYSA-N 1 2 444.535 4.660 50 0 IJAALO O=C(COc1ccc2ccccc2c1)N1CC[NH+](Cc2ccccc2C(F)(F)F)CC1 ZINC000019823769 556925209 /nfs/dbraw/zinc/92/52/09/556925209.db2.gz ZSPIFDHETAJZGN-UHFFFAOYSA-N 1 2 428.454 4.582 50 0 IJAALO NC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153799 557028656 /nfs/dbraw/zinc/02/86/56/557028656.db2.gz BQZPWUNFXZVWNY-UHFFFAOYSA-N 1 2 441.556 4.811 50 0 IJAALO NC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153799 557028659 /nfs/dbraw/zinc/02/86/59/557028659.db2.gz BQZPWUNFXZVWNY-UHFFFAOYSA-N 1 2 441.556 4.811 50 0 IJAALO C[C@H](NC(=O)Oc1ccccc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181379 557045382 /nfs/dbraw/zinc/04/53/82/557045382.db2.gz IENLYVGTSNQQPQ-MBSDFSHPSA-N 1 2 439.556 4.928 50 0 IJAALO CC1CCN(C(=O)[C@H]([NH2+]CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)CC1 ZINC000048365921 557075023 /nfs/dbraw/zinc/07/50/23/557075023.db2.gz DQNXPGSGSGJXJR-OAQYLSRUSA-N 1 2 434.367 4.521 50 0 IJAALO O=C(C[NH+]1CCC(c2nnc(-c3ccco3)s2)CC1)Nc1cccc(Cl)c1Cl ZINC000049366569 557094703 /nfs/dbraw/zinc/09/47/03/557094703.db2.gz CYJSKKGUTBCAPA-UHFFFAOYSA-N 1 2 437.352 4.923 50 0 IJAALO COc1cc2[nH+]c(C(C)C)nc(N3CCC(C(C)=O)(c4ccccc4)CC3)c2cc1OC ZINC000085425817 557101922 /nfs/dbraw/zinc/10/19/22/557101922.db2.gz DNGNQHRWBVDYRX-UHFFFAOYSA-N 1 2 433.552 4.898 50 0 IJAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3C)cc2)nc(C)[nH+]1 ZINC000033326882 557108860 /nfs/dbraw/zinc/10/88/60/557108860.db2.gz ZVJGTOMANRSTIE-UHFFFAOYSA-N 1 2 443.548 4.623 50 0 IJAALO Cc1ccc(N2C(=O)N(C[NH+]3CCC(c4nc5ccccc5s4)CC3)C(=O)[C@H]2C)cc1 ZINC000023743237 557113446 /nfs/dbraw/zinc/11/34/46/557113446.db2.gz FJYYUESXQKPWMF-QGZVFWFLSA-N 1 2 434.565 4.599 50 0 IJAALO COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000004786661 557119848 /nfs/dbraw/zinc/11/98/48/557119848.db2.gz FWSIMTVWMPCFAI-XMMPIXPASA-N 1 2 440.503 4.981 50 0 IJAALO O=C(CCc1ccsc1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000024132516 557138004 /nfs/dbraw/zinc/13/80/04/557138004.db2.gz LDWYKOGVEDPVDA-UHFFFAOYSA-N 1 2 426.532 4.893 50 0 IJAALO Cc1cccc(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1C ZINC000024755558 557162929 /nfs/dbraw/zinc/16/29/29/557162929.db2.gz MLORNZGWURWJLE-UHFFFAOYSA-N 1 2 440.897 4.521 50 0 IJAALO Cc1cccc(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1C ZINC000024755558 557162931 /nfs/dbraw/zinc/16/29/31/557162931.db2.gz MLORNZGWURWJLE-UHFFFAOYSA-N 1 2 440.897 4.521 50 0 IJAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096316741 557198815 /nfs/dbraw/zinc/19/88/15/557198815.db2.gz NUAVGVYLYCJSFS-UHFFFAOYSA-N 1 2 448.533 4.652 50 0 IJAALO COc1ccc(OCc2noc(C[N@H+]3Cc4ccccc4[C@@H](c4ccccc4)C3)n2)cc1 ZINC000026103236 557234490 /nfs/dbraw/zinc/23/44/90/557234490.db2.gz PDYQJXAZBFECHQ-XMMPIXPASA-N 1 2 427.504 4.805 50 0 IJAALO COc1ccc(OCc2noc(C[N@@H+]3Cc4ccccc4[C@@H](c4ccccc4)C3)n2)cc1 ZINC000026103236 557234495 /nfs/dbraw/zinc/23/44/95/557234495.db2.gz PDYQJXAZBFECHQ-XMMPIXPASA-N 1 2 427.504 4.805 50 0 IJAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023322733 557270435 /nfs/dbraw/zinc/27/04/35/557270435.db2.gz RARACUGFHGFFFU-RUZDIDTESA-N 1 2 438.930 4.792 50 0 IJAALO Cc1noc(C)c1CSc1ncccc1C(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000027680670 557271284 /nfs/dbraw/zinc/27/12/84/557271284.db2.gz QMKWLIKCYYKZBP-OAHLLOKOSA-N 1 2 433.537 4.655 50 0 IJAALO CC[C@H](c1nnc(SCC(=O)c2cc(C)sc2C)n1Cc1ccccc1)[NH+](C)C ZINC000024984481 557828731 /nfs/dbraw/zinc/82/87/31/557828731.db2.gz QDYFYOXLTIXQBQ-LJQANCHMSA-N 1 2 428.627 4.992 50 0 IJAALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c(OC)c1 ZINC000003586115 562936584 /nfs/dbraw/zinc/93/65/84/562936584.db2.gz WGBKODZDXBJSKD-UHFFFAOYSA-N 1 2 434.492 4.682 50 0 aggregator IJAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c(OC)c1 ZINC000003586115 562936585 /nfs/dbraw/zinc/93/65/85/562936585.db2.gz WGBKODZDXBJSKD-UHFFFAOYSA-N 1 2 434.492 4.682 50 0 aggregator IJAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1C1CCCCC1)[NH+](C)C ZINC000008685026 562962319 /nfs/dbraw/zinc/96/23/19/562962319.db2.gz PXDLRGKFCIPOID-FQEVSTJZSA-N 1 2 443.617 4.729 50 0 IJAALO CCOc1ccc(N2C(=O)C[C@@H](n3c(CCc4ccccc4)[nH+]c4ccccc43)C2=O)cc1 ZINC000001109289 568659363 /nfs/dbraw/zinc/65/93/63/568659363.db2.gz QAJZIVDGALEBQY-XMMPIXPASA-N 1 2 439.515 4.725 50 0 IJAALO CCn1c(CCc2ccc(NS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)[nH+]c2ccccc21 ZINC000015870619 568851932 /nfs/dbraw/zinc/85/19/32/568851932.db2.gz ZCIKCFFMZBSHRQ-UHFFFAOYSA-N 1 2 447.560 4.845 50 0 IJAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000015870611 568851978 /nfs/dbraw/zinc/85/19/78/568851978.db2.gz NWBMRZNFHYHZQZ-UHFFFAOYSA-N 1 2 441.503 4.920 50 0 IJAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000015870495 568852036 /nfs/dbraw/zinc/85/20/36/568852036.db2.gz OFEBSQPRKRUTIR-UHFFFAOYSA-N 1 2 441.503 4.920 50 0 IJAALO COc1ccc([C@H](NC(=O)/C=C/c2ccc(-c3ccccc3F)o2)c2[nH+]ccn2C)cc1 ZINC000016475630 568908906 /nfs/dbraw/zinc/90/89/06/568908906.db2.gz XTILCTPDFHNPNN-ZOBSEURRSA-N 1 2 431.467 4.747 50 0 IJAALO COC(=O)C[C@H]([NH2+][C@H]1C2=C(CCCC2)C(=O)N1[C@H](C)c1ccccc1)c1cccc(F)c1 ZINC000036148415 568962719 /nfs/dbraw/zinc/96/27/19/568962719.db2.gz ZWHOCWBKIZUKFK-WSNNEZGNSA-N 1 2 436.527 4.820 50 0 IJAALO COc1ccc([C@H](C)NC(=O)c2ccc(-c3ccc(N4CCSCC4)[nH+]c3)cc2)cc1 ZINC000065178356 569114447 /nfs/dbraw/zinc/11/44/47/569114447.db2.gz ULGKKWPHDLFMOA-SFHVURJKSA-N 1 2 433.577 4.801 50 0 IJAALO Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000014525922 569159213 /nfs/dbraw/zinc/15/92/13/569159213.db2.gz OQKGWERHLHZJDC-UHFFFAOYSA-N 1 2 448.596 4.513 50 0 IJAALO Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3ccccc3Br)cc2)[nH+]1 ZINC000017013524 569170714 /nfs/dbraw/zinc/17/07/14/569170714.db2.gz XAVPPUMINPJFPF-UHFFFAOYSA-N 1 2 426.318 4.609 50 0 IJAALO COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1OC ZINC000002253936 569216666 /nfs/dbraw/zinc/21/66/66/569216666.db2.gz HGNUEJHNYAKQGS-DHIUTWEWSA-N 1 2 444.516 4.570 50 0 IJAALO Cc1cc(N2CCC(NC(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)CC2)nc[nH+]1 ZINC000079045555 569323123 /nfs/dbraw/zinc/32/31/23/569323123.db2.gz QSMJWXVRCMZXEI-UHFFFAOYSA-N 1 2 439.519 4.506 50 0 IJAALO O=S(=O)(c1ccc2ccccc2c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019855632 569330634 /nfs/dbraw/zinc/33/06/34/569330634.db2.gz LATTXHDCGKOQMD-UHFFFAOYSA-N 1 2 442.584 4.936 50 0 IJAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccco3)CC2)cc1 ZINC000020382712 569362776 /nfs/dbraw/zinc/36/27/76/569362776.db2.gz YZEQVUFAXGVUBC-UHFFFAOYSA-N 1 2 428.536 4.519 50 0 IJAALO CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+][C@H](C)c2nnc[nH]2)cc1F ZINC000095467785 569371188 /nfs/dbraw/zinc/37/11/88/569371188.db2.gz GJBQVVPTAROJPZ-QGZVFWFLSA-N 1 2 434.519 4.826 50 0 IJAALO Cc1ccc2nc(NC(=O)C[NH+]3CCC(c4nnc(-c5ccsc5)o4)CC3)sc2c1 ZINC000096024422 569380481 /nfs/dbraw/zinc/38/04/81/569380481.db2.gz PEPICHULAPJJKX-UHFFFAOYSA-N 1 2 439.566 4.534 50 0 IJAALO COc1ccc([C@H](NC(=O)/C=C\c2ccc(-c3ccccc3F)o2)c2[nH+]ccn2C)cc1 ZINC000096129252 569385760 /nfs/dbraw/zinc/38/57/60/569385760.db2.gz XTILCTPDFHNPNN-JYAZYPBOSA-N 1 2 431.467 4.747 50 0 IJAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc(F)cc1 ZINC000096317022 569393019 /nfs/dbraw/zinc/39/30/19/569393019.db2.gz YDNFFSAPYPJBSE-UHFFFAOYSA-N 1 2 426.580 4.587 50 0 IJAALO CCc1[nH+]c([C@H](C)CC)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccccc1F ZINC000096317157 569393129 /nfs/dbraw/zinc/39/31/29/569393129.db2.gz JWURSEPWGMKXEL-GOSISDBHSA-N 1 2 441.595 4.522 50 0 IJAALO Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1Cc1ccccc1 ZINC000002664372 569416381 /nfs/dbraw/zinc/41/63/81/569416381.db2.gz CTIIWGTVGKCKJG-MRXNPFEDSA-N 1 2 444.004 4.642 50 0 IJAALO Cc1cccc(N2CC[NH+](CC(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)c1C ZINC000057851719 569441991 /nfs/dbraw/zinc/44/19/91/569441991.db2.gz DUEDAQMLZNYWFO-UHFFFAOYSA-N 1 2 429.564 4.643 50 0 IJAALO COc1c2c(c(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124303 569460364 /nfs/dbraw/zinc/46/03/64/569460364.db2.gz GURAFIDEBOWBRC-UHFFFAOYSA-N 1 2 440.883 4.578 50 0 biogenic IJAALO COc1c2c(c(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124303 569460365 /nfs/dbraw/zinc/46/03/65/569460365.db2.gz GURAFIDEBOWBRC-UHFFFAOYSA-N 1 2 440.883 4.578 50 0 biogenic IJAALO COc1ccc(-c2noc(CCC(=O)Nc3ccc(-c4cn5c([nH+]4)CCCC5)cc3)n2)cc1 ZINC000040156300 569494127 /nfs/dbraw/zinc/49/41/27/569494127.db2.gz KOOHGLRJZVMQCD-UHFFFAOYSA-N 1 2 443.507 4.516 50 0 IJAALO CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)[NH+]1Cc2ccccc2-c2ccccc2C1 ZINC000069950919 569525355 /nfs/dbraw/zinc/52/53/55/569525355.db2.gz LGQINFNKHNLSMQ-HXUWFJFHSA-N 1 2 441.575 4.717 50 0 IJAALO CC[C@H]1CCCCN1C(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1 ZINC000009469570 569538810 /nfs/dbraw/zinc/53/88/10/569538810.db2.gz XHXPPOJXYYACHC-PMACEKPBSA-N 1 2 441.645 4.525 50 0 IJAALO CC[C@H](c1nnc(S[C@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)n1Cc1ccccc1)[NH+](C)C ZINC000009516932 569543596 /nfs/dbraw/zinc/54/35/96/569543596.db2.gz CMJQKJBYBWXGRB-RCLSDMTESA-N 1 2 443.661 4.609 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 ZINC000009517624 569543662 /nfs/dbraw/zinc/54/36/62/569543662.db2.gz BJXVISIXWZTDQL-UHFFFAOYSA-N 1 2 430.320 4.853 50 0 IJAALO CCOc1ccccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1 ZINC000009517705 569543770 /nfs/dbraw/zinc/54/37/70/569543770.db2.gz DMNDWUMOIVMLPU-UHFFFAOYSA-N 1 2 439.928 4.598 50 0 IJAALO C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009544508 569545957 /nfs/dbraw/zinc/54/59/57/569545957.db2.gz YRHDKLQXGWWGRN-AWEZNQCLSA-N 1 2 439.928 4.545 50 0 IJAALO C[C@@H](NC(=O)CSc1nnc(-c2ccccc2Cl)o1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009640121 569555343 /nfs/dbraw/zinc/55/53/43/569555343.db2.gz LUSCABJXJNSFNQ-CQSZACIVSA-N 1 2 439.928 4.545 50 0 IJAALO C[C@H](NC(=O)CSc1nnc(-c2ccccc2Cl)o1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009670036 569558253 /nfs/dbraw/zinc/55/82/53/569558253.db2.gz LUSCABJXJNSFNQ-AWEZNQCLSA-N 1 2 439.928 4.545 50 0 IJAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 ZINC000009847520 569571151 /nfs/dbraw/zinc/57/11/51/569571151.db2.gz NEFPLXCRVFJUGL-DLBZAZTESA-N 1 2 445.608 4.516 50 0 IJAALO CCc1cccc2c(C(=O)CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)c[nH]c21 ZINC000009873230 569572492 /nfs/dbraw/zinc/57/24/92/569572492.db2.gz PUBNUMFLBRFGCN-UHFFFAOYSA-N 1 2 445.592 4.882 50 0 IJAALO O=C(c1ccc(Cn2cc[nH+]c2)cc1)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1 ZINC000077177404 569585826 /nfs/dbraw/zinc/58/58/26/569585826.db2.gz MGXZNWHLJVOSMG-LJQANCHMSA-N 1 2 447.539 4.609 50 0 IJAALO Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000002633060 132255586 /nfs/dbraw/zinc/25/55/86/132255586.db2.gz WLJHAJOUZFBGAG-CCEZHUSRSA-N 1 2 449.558 4.605 50 0 IJAALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[N@H+](C)Cc2ccccc2N2CCOCC2)cc1 ZINC000008133155 132280932 /nfs/dbraw/zinc/28/09/32/132280932.db2.gz HKKRXFZASFYDGD-AREMUKBSSA-N 1 2 429.564 4.643 50 0 IJAALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[N@@H+](C)Cc2ccccc2N2CCOCC2)cc1 ZINC000008133155 132280934 /nfs/dbraw/zinc/28/09/34/132280934.db2.gz HKKRXFZASFYDGD-AREMUKBSSA-N 1 2 429.564 4.643 50 0 IJAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCCC[C@@H]3C)cc12 ZINC000009598017 132322809 /nfs/dbraw/zinc/32/28/09/132322809.db2.gz UQZOKIGNWDROPO-FQEVSTJZSA-N 1 2 436.600 4.899 50 0 IJAALO CCOc1cc(C[N@@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)ccc1OC ZINC000012213724 520699759 /nfs/dbraw/zinc/69/97/59/520699759.db2.gz XKMHFLOPWZKRRS-XMMPIXPASA-N 1 2 433.548 4.765 50 0 IJAALO CCOc1cc(C[N@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)ccc1OC ZINC000012213724 520699769 /nfs/dbraw/zinc/69/97/69/520699769.db2.gz XKMHFLOPWZKRRS-XMMPIXPASA-N 1 2 433.548 4.765 50 0 IJAALO COc1cc(S(=O)(=O)Nc2cccc(-c3cn4cccc(C)c4[nH+]3)c2)ccc1Cl ZINC000012463162 522898202 /nfs/dbraw/zinc/89/82/02/522898202.db2.gz NMGBMGUWRBUUMM-UHFFFAOYSA-N 1 2 427.913 4.773 50 0 IJAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)NCc3ccc(C)cc3)cc1)=[NH+]CC2 ZINC000035623017 523022622 /nfs/dbraw/zinc/02/26/22/523022622.db2.gz QPNPXZRZRRSQCI-UHFFFAOYSA-N 1 2 443.547 4.922 50 0 IJAALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022811006 523839108 /nfs/dbraw/zinc/83/91/08/523839108.db2.gz ZDHQJQXZRIKWRC-DEOSSOPVSA-N 1 2 435.593 4.563 50 0 IJAALO COc1cccc(CN(C)C(=O)c2ccc(OCc3cn4cccc(C)c4[nH+]3)cc2)c1OC ZINC000012520181 525909988 /nfs/dbraw/zinc/90/99/88/525909988.db2.gz SDLXPYFUIMIFFA-UHFFFAOYSA-N 1 2 445.519 4.511 50 0 IJAALO COc1cccc(NC(=O)[C@@H](c2ccccc2)[N@H+](C)Cc2cnn(-c3ccccc3)c2)c1 ZINC000057290234 526197133 /nfs/dbraw/zinc/19/71/33/526197133.db2.gz PFGNSIKMXIANPR-RUZDIDTESA-N 1 2 426.520 4.693 50 0 IJAALO COc1cccc(NC(=O)[C@@H](c2ccccc2)[N@@H+](C)Cc2cnn(-c3ccccc3)c2)c1 ZINC000057290234 526197140 /nfs/dbraw/zinc/19/71/40/526197140.db2.gz PFGNSIKMXIANPR-RUZDIDTESA-N 1 2 426.520 4.693 50 0 IJAALO COc1cccc(NC(=O)[C@H](c2ccccc2)[N@H+](C)Cc2cnn(-c3ccccc3)c2)c1 ZINC000057290233 526199134 /nfs/dbraw/zinc/19/91/34/526199134.db2.gz PFGNSIKMXIANPR-VWLOTQADSA-N 1 2 426.520 4.693 50 0 IJAALO COc1cccc(NC(=O)[C@H](c2ccccc2)[N@@H+](C)Cc2cnn(-c3ccccc3)c2)c1 ZINC000057290233 526199142 /nfs/dbraw/zinc/19/91/42/526199142.db2.gz PFGNSIKMXIANPR-VWLOTQADSA-N 1 2 426.520 4.693 50 0 IJAALO Cc1nc(N2CCN(C(=O)CCC3CCCC3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035768957 526729880 /nfs/dbraw/zinc/72/98/80/526729880.db2.gz CLGHCZFIOSIGEA-UHFFFAOYSA-N 1 2 441.019 4.957 50 0 IJAALO Cc1nc(C[N@@H+](C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)cs1 ZINC000012596130 526842673 /nfs/dbraw/zinc/84/26/73/526842673.db2.gz FJXHSXAHEWJTAP-UHFFFAOYSA-N 1 2 432.549 4.724 50 0 IJAALO Cc1nc(C[N@H+](C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)cs1 ZINC000012596130 526842678 /nfs/dbraw/zinc/84/26/78/526842678.db2.gz FJXHSXAHEWJTAP-UHFFFAOYSA-N 1 2 432.549 4.724 50 0 IJAALO O=S(=O)(NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1ccc2ccccc2c1 ZINC000022767452 527226680 /nfs/dbraw/zinc/22/66/80/527226680.db2.gz INCCVTZMVVMTHN-RUZDIDTESA-N 1 2 448.613 4.979 50 0 IJAALO O=S(=O)(NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1ccc2ccccc2c1 ZINC000022767452 527226685 /nfs/dbraw/zinc/22/66/85/527226685.db2.gz INCCVTZMVVMTHN-RUZDIDTESA-N 1 2 448.613 4.979 50 0 IJAALO Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(-n4cc[nH+]c4)c(Cl)c3)sc21 ZINC000020617045 527550351 /nfs/dbraw/zinc/55/03/51/527550351.db2.gz PRIKZGRELYHHCN-UHFFFAOYSA-N 1 2 425.823 4.745 50 0 IJAALO CC[C@@H](c1nnc(SCc2nc(-c3cccs3)no2)n1Cc1ccccc1)[NH+](C)C ZINC000014137775 556375870 /nfs/dbraw/zinc/37/58/70/556375870.db2.gz PNAKXGBXYJCSBT-INIZCTEOSA-N 1 2 440.598 4.743 50 0 IJAALO Cn1cc[nH+]c1[C@@H](Nc1ccccc1S(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1 ZINC000032809721 556394478 /nfs/dbraw/zinc/39/44/78/556394478.db2.gz DPTMEGGDAHYAAY-INIZCTEOSA-N 1 2 429.851 4.569 50 0 IJAALO COc1cc(OC)c(C2=CC[N@H+](Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(OC)c1 ZINC000011063201 556493649 /nfs/dbraw/zinc/49/36/49/556493649.db2.gz FQWPJXZWPUUVFK-UHFFFAOYSA-N 1 2 441.915 4.705 50 0 IJAALO COc1cc(OC)c(C2=CC[N@@H+](Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(OC)c1 ZINC000011063201 556493653 /nfs/dbraw/zinc/49/36/53/556493653.db2.gz FQWPJXZWPUUVFK-UHFFFAOYSA-N 1 2 441.915 4.705 50 0 IJAALO Cc1c(C[NH2+]CC[N@@H+](C)Cc2ccccc2)c(C(=O)[O-])c(C)n1Cc1ccc(Cl)cc1 ZINC000022937794 556506825 /nfs/dbraw/zinc/50/68/25/556506825.db2.gz CEHPRUSNLGLTOV-UHFFFAOYSA-N 1 2 439.987 4.726 50 0 IJAALO Cc1c(C[NH2+]CC[N@H+](C)Cc2ccccc2)c(C(=O)[O-])c(C)n1Cc1ccc(Cl)cc1 ZINC000022937794 556506829 /nfs/dbraw/zinc/50/68/29/556506829.db2.gz CEHPRUSNLGLTOV-UHFFFAOYSA-N 1 2 439.987 4.726 50 0 IJAALO CC[N@H+](CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Cc1ccc(Cl)s1 ZINC000032718911 556517816 /nfs/dbraw/zinc/51/78/16/556517816.db2.gz KNMIDRFRXSSBLO-GOSISDBHSA-N 1 2 434.989 4.748 50 0 IJAALO CC[N@@H+](CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Cc1ccc(Cl)s1 ZINC000032718911 556517820 /nfs/dbraw/zinc/51/78/20/556517820.db2.gz KNMIDRFRXSSBLO-GOSISDBHSA-N 1 2 434.989 4.748 50 0 IJAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000015548817 556534339 /nfs/dbraw/zinc/53/43/39/556534339.db2.gz FFWUSBLZMVKOIN-IQMFZBJNSA-N 1 2 437.590 4.521 50 0 IJAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000015548817 556534344 /nfs/dbraw/zinc/53/43/44/556534344.db2.gz FFWUSBLZMVKOIN-IQMFZBJNSA-N 1 2 437.590 4.521 50 0 IJAALO O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000015655822 556540852 /nfs/dbraw/zinc/54/08/52/556540852.db2.gz RCDAQCSHIGGQMM-UHFFFAOYSA-N 1 2 428.923 4.913 50 0 IJAALO COc1cccc(CNC(=O)C[N@@H+]2CCC[C@H]2c2nc(-c3ccccc3)c(C(C)C)o2)c1 ZINC000072308407 556566269 /nfs/dbraw/zinc/56/62/69/556566269.db2.gz APBGEOTUZWDZPT-QFIPXVFZSA-N 1 2 433.552 4.927 50 0 IJAALO COc1cccc(CNC(=O)C[N@H+]2CCC[C@H]2c2nc(-c3ccccc3)c(C(C)C)o2)c1 ZINC000072308407 556566272 /nfs/dbraw/zinc/56/62/72/556566272.db2.gz APBGEOTUZWDZPT-QFIPXVFZSA-N 1 2 433.552 4.927 50 0 IJAALO COc1ccc2c(c1OC)[C@@H](Cc1ccccc1)[N@H+]1CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000036387176 556597732 /nfs/dbraw/zinc/59/77/32/556597732.db2.gz SKWMDAJIQZJZKL-FGZHOGPDSA-N 1 2 429.516 4.872 50 0 IJAALO COc1ccc2c(c1OC)[C@@H](Cc1ccccc1)[N@@H+]1CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000036387176 556597736 /nfs/dbraw/zinc/59/77/36/556597736.db2.gz SKWMDAJIQZJZKL-FGZHOGPDSA-N 1 2 429.516 4.872 50 0 IJAALO Cc1oc2cc(OCC[N@@H+]3C[C@@H](C)O[C@@H](C)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 ZINC000013609071 556702518 /nfs/dbraw/zinc/70/25/18/556702518.db2.gz CPEVVISAEVIBNR-IYBDPMFKSA-N 1 2 427.928 4.910 50 0 IJAALO Cc1oc2cc(OCC[N@H+]3C[C@@H](C)O[C@@H](C)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 ZINC000013609071 556702520 /nfs/dbraw/zinc/70/25/20/556702520.db2.gz CPEVVISAEVIBNR-IYBDPMFKSA-N 1 2 427.928 4.910 50 0 IJAALO C[NH+]1CCN(C(=O)c2c3c(sc2NC(=O)c2cccs2)C[C@H](C(C)(C)C)CC3)CC1 ZINC000055480140 556741566 /nfs/dbraw/zinc/74/15/66/556741566.db2.gz HRZYTRVOYRNRLM-OAHLLOKOSA-N 1 2 445.654 4.601 50 0 IJAALO O=C(Nc1nnc(C2CC2)s1)N(CCCn1cc[nH+]c1)Cc1c(F)cccc1Cl ZINC000058014707 556753743 /nfs/dbraw/zinc/75/37/43/556753743.db2.gz ZOIKRKSVBLQAPY-UHFFFAOYSA-N 1 2 434.928 4.529 50 0 IJAALO Cc1ccc(C)n1-c1c2cccnc2sc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033059931 556816382 /nfs/dbraw/zinc/81/63/82/556816382.db2.gz GTVPZAHSJOSLSB-UHFFFAOYSA-N 1 2 430.577 4.662 50 0 IJAALO O=C(NC1CCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002405 556830692 /nfs/dbraw/zinc/83/06/92/556830692.db2.gz NUMPHAXUMNPNHO-UHFFFAOYSA-N 1 2 432.543 4.763 50 0 IJAALO O=C(NCc1ccccc1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002326 556830763 /nfs/dbraw/zinc/83/07/63/556830763.db2.gz OXWRHKJBRZJHQI-UHFFFAOYSA-N 1 2 440.522 4.631 50 0 IJAALO Cc1ccc(C)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc(F)cc3F)nc21 ZINC000022997977 556838935 /nfs/dbraw/zinc/83/89/35/556838935.db2.gz XKIBOCCCWJOVFW-UHFFFAOYSA-N 1 2 445.535 4.560 50 0 IJAALO CC(C)Oc1ccc(CNC(=O)[C@H]2CCCN(c3[nH]c4ccc(Cl)cc4[nH+]3)C2)cc1 ZINC000033071625 556852030 /nfs/dbraw/zinc/85/20/30/556852030.db2.gz VIGBUVGCOCOZLC-KRWDZBQOSA-N 1 2 426.948 4.536 50 0 IJAALO O=C(c1cccc(Cl)c1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106694 556859485 /nfs/dbraw/zinc/85/94/85/556859485.db2.gz BHPHDLFGPXPVTR-UHFFFAOYSA-N 1 2 430.939 4.700 50 0 IJAALO COC(=O)C[C@H]([NH2+][C@@H]1C2=C(CCCC2)C(=O)N1[C@@H](C)c1ccccc1)c1cccc(F)c1 ZINC000019808447 556918368 /nfs/dbraw/zinc/91/83/68/556918368.db2.gz ZWHOCWBKIZUKFK-XPEQFSOGSA-N 1 2 436.527 4.820 50 0 IJAALO O[C@@H](COc1ccc2ccccc2c1)C[NH+]1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000019840601 556929514 /nfs/dbraw/zinc/92/95/14/556929514.db2.gz NWHIFAHFCOCWBT-HXUWFJFHSA-N 1 2 431.363 4.709 50 0 IJAALO CC(=O)Nc1sc2c(c1[C@@H](c1ccc(OC(F)F)cc1)[NH+]1CCOCC1)CCCC2 ZINC000019938415 556952677 /nfs/dbraw/zinc/95/26/77/556952677.db2.gz CXEQWULPHNOXAL-HXUWFJFHSA-N 1 2 436.524 4.608 50 0 IJAALO CC(=O)Nc1sc2c(c1[C@H](c1ccc(OC(F)F)cc1)[NH+]1CCOCC1)CCCC2 ZINC000019938414 556952690 /nfs/dbraw/zinc/95/26/90/556952690.db2.gz CXEQWULPHNOXAL-FQEVSTJZSA-N 1 2 436.524 4.608 50 0 IJAALO COc1ccc(C[N@@H+]2CCc3nc(SCc4c(C)cc(C)cc4C)[nH]c(=O)c3C2)cc1 ZINC000033287257 557064147 /nfs/dbraw/zinc/06/41/47/557064147.db2.gz LJHNFJYIRSAXBX-UHFFFAOYSA-N 1 2 435.593 4.967 50 0 IJAALO COc1ccc(C[N@H+]2CCc3nc(SCc4c(C)cc(C)cc4C)[nH]c(=O)c3C2)cc1 ZINC000033287257 557064149 /nfs/dbraw/zinc/06/41/49/557064149.db2.gz LJHNFJYIRSAXBX-UHFFFAOYSA-N 1 2 435.593 4.967 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccc(F)cc1 ZINC000023777808 557115628 /nfs/dbraw/zinc/11/56/28/557115628.db2.gz QIEOSYFJKPYGPH-JOCHJYFZSA-N 1 2 449.507 4.578 50 0 IJAALO CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccccc2OC(F)F)n2c3ccccc3[nH+]c2N1 ZINC000004787003 557119484 /nfs/dbraw/zinc/11/94/84/557119484.db2.gz VAJJXPFZDNRUGH-OAQYLSRUSA-N 1 2 438.478 4.939 50 0 IJAALO COc1cccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000004787062 557119671 /nfs/dbraw/zinc/11/96/71/557119671.db2.gz BMOZRXAWPVJNGG-XMMPIXPASA-N 1 2 440.503 4.981 50 0 IJAALO Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CC[NH+](Cc5cccs5)CC4)cc3)o2)cc1 ZINC000023968516 557128332 /nfs/dbraw/zinc/12/83/32/557128332.db2.gz SWOMKZUZACSGGF-UHFFFAOYSA-N 1 2 444.560 4.732 50 0 IJAALO Cc1ccc(-c2cnc(-c3ccccc3C(=O)N3CC[NH+](Cc4ccccn4)CC3)o2)cc1 ZINC000024579606 557151858 /nfs/dbraw/zinc/15/18/58/557151858.db2.gz ZHVKWSUQDYCYCC-UHFFFAOYSA-N 1 2 438.531 4.670 50 0 IJAALO Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1 ZINC000025011417 557189244 /nfs/dbraw/zinc/18/92/44/557189244.db2.gz IPUXWEVIPXBBLO-UHFFFAOYSA-N 1 2 429.977 4.775 50 0 IJAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317068 557198756 /nfs/dbraw/zinc/19/87/56/557198756.db2.gz KOOCXPIAMPDTSU-QGZVFWFLSA-N 1 2 436.531 4.584 50 0 IJAALO Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)cc1 ZINC000023430041 557355243 /nfs/dbraw/zinc/35/52/43/557355243.db2.gz UEKAECUXSXPMSE-RUZDIDTESA-N 1 2 438.568 4.538 50 0 IJAALO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1C1CCCCC1)[NH+](C)C ZINC000008685027 562962309 /nfs/dbraw/zinc/96/23/09/562962309.db2.gz PXDLRGKFCIPOID-HXUWFJFHSA-N 1 2 443.617 4.729 50 0 IJAALO COc1ccc(C(=O)N(C)C[C@H](c2cccs2)[NH+]2CCOCC2)cc1-c1ccccc1 ZINC000083859030 568783634 /nfs/dbraw/zinc/78/36/34/568783634.db2.gz NIESZAJSJCMBCI-JOCHJYFZSA-N 1 2 436.577 4.569 50 0 IJAALO CCc1[nH+]c2ccccc2n1C[C@H](O)COc1ccc2ccccc2c1Br ZINC000001471172 568821658 /nfs/dbraw/zinc/82/16/58/568821658.db2.gz ZOYXISIRYJLHSP-INIZCTEOSA-N 1 2 425.326 4.954 50 0 IJAALO Cn1c(CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)[nH+]c2ccccc21 ZINC000015870646 568851781 /nfs/dbraw/zinc/85/17/81/568851781.db2.gz PINNGOMYOUIWCB-UHFFFAOYSA-N 1 2 443.931 4.952 50 0 IJAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000015870663 568852258 /nfs/dbraw/zinc/85/22/58/568852258.db2.gz DSRMJLCLXMVBQP-UHFFFAOYSA-N 1 2 425.941 4.813 50 0 IJAALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCC(n3c4ccccc4[nH]c3=O)CC2)cc1 ZINC000053517402 568876608 /nfs/dbraw/zinc/87/66/08/568876608.db2.gz USIQUBDFTCIKRJ-RUZDIDTESA-N 1 2 440.547 4.655 50 0 IJAALO COc1ccc(C[N@H+](C)[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)c(OC)c1 ZINC000012979349 568892051 /nfs/dbraw/zinc/89/20/51/568892051.db2.gz LVZZERAZKUJFBV-VWLOTQADSA-N 1 2 434.536 4.833 50 0 IJAALO COc1ccc(C[N@@H+](C)[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)c(OC)c1 ZINC000012979349 568892053 /nfs/dbraw/zinc/89/20/53/568892053.db2.gz LVZZERAZKUJFBV-VWLOTQADSA-N 1 2 434.536 4.833 50 0 IJAALO Cc1[nH+]c(SCc2ccc(C(=O)NC3CC3)cc2)nc(N(C)Cc2ccccc2)c1C ZINC000036064171 568944930 /nfs/dbraw/zinc/94/49/30/568944930.db2.gz RAEBIBZURMOHOR-UHFFFAOYSA-N 1 2 432.593 4.914 50 0 IJAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)nc(N2CCCC2)[nH+]1 ZINC000064801849 568961453 /nfs/dbraw/zinc/96/14/53/568961453.db2.gz PQXMOKRWEJTNFS-UHFFFAOYSA-N 1 2 443.960 4.583 50 0 IJAALO CCOc1ccccc1-c1nc(CC(=O)NC2CC[NH+](Cc3ccccc3C)CC2)cs1 ZINC000036395602 569099137 /nfs/dbraw/zinc/09/91/37/569099137.db2.gz DMVWOTGTCRPSSR-UHFFFAOYSA-N 1 2 449.620 4.841 50 0 IJAALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4cccc(Cl)c4C)CC3)n2)cc1 ZINC000065184193 569114059 /nfs/dbraw/zinc/11/40/59/569114059.db2.gz UOMZDEXKNRFOAS-UHFFFAOYSA-N 1 2 440.931 4.525 50 0 IJAALO Cc1ccc(NC(=O)C[NH+]2CCC(c3nc(-c4ccc(F)cc4)no3)CC2)c(Cl)c1 ZINC000065184175 569114075 /nfs/dbraw/zinc/11/40/75/569114075.db2.gz XVRIVFBHLAUSNO-UHFFFAOYSA-N 1 2 428.895 4.656 50 0 IJAALO COc1ccc([C@@H](C)NC(=O)c2ccc(-c3ccc(N4CCSCC4)[nH+]c3)cc2)cc1 ZINC000065178359 569114413 /nfs/dbraw/zinc/11/44/13/569114413.db2.gz ULGKKWPHDLFMOA-GOSISDBHSA-N 1 2 433.577 4.801 50 0 IJAALO Cn1c(CCCO)[nH+]c2cc(NC(=O)C[C@@H](c3ccc(Cl)cc3)n3cccc3)ccc21 ZINC000524735177 569128169 /nfs/dbraw/zinc/12/81/69/569128169.db2.gz CLBAWVNEDKSKRF-QFIPXVFZSA-N 1 2 436.943 4.571 50 0 IJAALO Cc1cccn2cc(CNC(=O)c3cccnc3Oc3cccc(Br)c3)[nH+]c12 ZINC000170624945 569148075 /nfs/dbraw/zinc/14/80/75/569148075.db2.gz FTWQFRQWKOWTJH-UHFFFAOYSA-N 1 2 437.297 4.523 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)COc1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1 ZINC000014406722 569159028 /nfs/dbraw/zinc/15/90/28/569159028.db2.gz PRQIVAODARNESD-DEOSSOPVSA-N 1 2 431.467 4.636 50 0 IJAALO COc1ccc(-c2csc(C3=C(N)N(CCCc4[nH]c5ccccc5[nH+]4)CC3=O)n2)cc1 ZINC000252550177 569190891 /nfs/dbraw/zinc/19/08/91/569190891.db2.gz SDYWCSKZJHHKFG-UHFFFAOYSA-N 1 2 445.548 4.890 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)c1ccccc1Br ZINC000002209193 569194085 /nfs/dbraw/zinc/19/40/85/569194085.db2.gz WOFPJDNKHCWFCE-UHFFFAOYSA-N 1 2 425.311 4.553 50 0 IJAALO COc1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=[NH+]3)cc1 ZINC000002363150 569287842 /nfs/dbraw/zinc/28/78/42/569287842.db2.gz CTTVQNNUWJPABR-ZEQRLZLVSA-N 1 2 426.451 4.639 50 0 IJAALO CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1c2ccccc2n(Cc2ccc(F)cc2Cl)c1C(=O)[O-] ZINC000020379517 569362547 /nfs/dbraw/zinc/36/25/47/569362547.db2.gz HYKSVLBMESNUFG-SFHVURJKSA-N 1 2 443.950 4.754 50 0 IJAALO CC[N@H+]1CCC[C@H]1C[NH2+]Cc1c2ccccc2n(Cc2ccc(F)cc2Cl)c1C(=O)[O-] ZINC000020379517 569362548 /nfs/dbraw/zinc/36/25/48/569362548.db2.gz HYKSVLBMESNUFG-SFHVURJKSA-N 1 2 443.950 4.754 50 0 IJAALO CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2ccc[nH+]c2N2CCCCC2)S1 ZINC000096116936 569384012 /nfs/dbraw/zinc/38/40/12/569384012.db2.gz RMSMDNHMMCJBEC-VQIMIIECSA-N 1 2 441.601 4.578 50 0 IJAALO Cc1ccc(S(=O)(=O)N2CC[NH+]([C@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 ZINC000096183778 569386060 /nfs/dbraw/zinc/38/60/60/569386060.db2.gz NPHFUBNYGHPTLM-AREMUKBSSA-N 1 2 434.605 4.708 50 0 IJAALO Cc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 ZINC000096183777 569386078 /nfs/dbraw/zinc/38/60/78/569386078.db2.gz NPHFUBNYGHPTLM-SANMLTNESA-N 1 2 434.605 4.708 50 0 IJAALO Cc1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2c(F)cccc2Cl)c(C(C)C)[nH+]1 ZINC000096317870 569393639 /nfs/dbraw/zinc/39/36/39/569393639.db2.gz OHWXYBAOTYOLIB-UHFFFAOYSA-N 1 2 446.998 4.986 50 0 IJAALO CCCCC(=O)NC(=S)Nc1cc2nn(-c3ccc([NH+](CC)CC)cc3)nc2cc1C ZINC000004122939 569460035 /nfs/dbraw/zinc/46/00/35/569460035.db2.gz RFMZJGFLMJBLPK-UHFFFAOYSA-N 1 2 438.601 4.578 50 0 IJAALO COc1ccc(CCNc2c(C(=O)N3CCCCC3)c[nH+]c3ccc(F)cc32)cc1OC ZINC000067288516 569467458 /nfs/dbraw/zinc/46/74/58/569467458.db2.gz BMFGFEYNBJCAFI-UHFFFAOYSA-N 1 2 437.515 4.672 50 0 IJAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)c1c[nH]c2ccccc21 ZINC000008726140 569472245 /nfs/dbraw/zinc/47/22/45/569472245.db2.gz WHGIUWWMRDYCBB-QGZVFWFLSA-N 1 2 431.565 4.708 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(F)cc1 ZINC000008826092 569477500 /nfs/dbraw/zinc/47/75/00/569477500.db2.gz NADALLKVRAXIQZ-SFHVURJKSA-N 1 2 442.705 4.804 50 0 IJAALO CC[N@H+](CCCN1C(=O)CS[C@@H]1c1ccc(OC(F)F)c(OC)c1)c1ccccc1 ZINC000008826308 569477554 /nfs/dbraw/zinc/47/75/54/569477554.db2.gz DOWKZEFPPFBZBG-OAQYLSRUSA-N 1 2 436.524 4.787 50 0 IJAALO CC[N@@H+](CCCN1C(=O)CS[C@@H]1c1ccc(OC(F)F)c(OC)c1)c1ccccc1 ZINC000008826308 569477555 /nfs/dbraw/zinc/47/75/55/569477555.db2.gz DOWKZEFPPFBZBG-OAQYLSRUSA-N 1 2 436.524 4.787 50 0 IJAALO CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NCCCn1cc[nH+]c1 ZINC000009467341 569538380 /nfs/dbraw/zinc/53/83/80/569538380.db2.gz NKVGHCFEMOJSHZ-UHFFFAOYSA-N 1 2 448.958 4.621 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F ZINC000009517640 569543717 /nfs/dbraw/zinc/54/37/17/569543717.db2.gz IBPVLHNBHAUJHU-UHFFFAOYSA-N 1 2 447.417 4.704 50 0 IJAALO COc1ccc(C[N@H+](C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1F ZINC000009592035 569550267 /nfs/dbraw/zinc/55/02/67/569550267.db2.gz CAPLRKZKBUBOGW-SFHVURJKSA-N 1 2 443.569 4.767 50 0 IJAALO COc1ccc(C[N@@H+](C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1F ZINC000009592035 569550268 /nfs/dbraw/zinc/55/02/68/569550268.db2.gz CAPLRKZKBUBOGW-SFHVURJKSA-N 1 2 443.569 4.767 50 0 IJAALO COc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)c3ccc(Cl)s3)sc2c1 ZINC000010381578 569581669 /nfs/dbraw/zinc/58/16/69/569581669.db2.gz YZKDEKNZRUCGGV-UHFFFAOYSA-N 1 2 432.958 4.953 50 0 IJAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)N2CCCc3ccccc32)c(C)c1 ZINC000009517739 132232585 /nfs/dbraw/zinc/23/25/85/132232585.db2.gz ACZVJJISEWUSMC-UHFFFAOYSA-N 1 2 429.549 4.504 50 0 IJAALO CC(C)(C)c1ccc(Cn2c3ccccc3n(C[C@@H](O)COc3ccccc3)c2=[NH2+])cc1 ZINC000020827506 519034690 /nfs/dbraw/zinc/03/46/90/519034690.db2.gz QJOIKTKBPKNQBC-JOCHJYFZSA-N 1 2 429.564 4.708 50 0 IJAALO CC1CC[NH+](Cc2nc3scc(-c4cccs4)c3c(=O)n2C[C@@H]2CCCO2)CC1 ZINC000012613920 521024433 /nfs/dbraw/zinc/02/44/33/521024433.db2.gz SNLPRCLBPOESDF-INIZCTEOSA-N 1 2 429.611 4.597 50 0 IJAALO CCC(CC)C(=O)Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020464653 521499799 /nfs/dbraw/zinc/49/97/99/521499799.db2.gz ABHHYARVAOQALE-UHFFFAOYSA-N 1 2 433.552 4.766 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1C)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036040995 523045980 /nfs/dbraw/zinc/04/59/80/523045980.db2.gz NSAKWNWFDKJKEO-DEOSSOPVSA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1C)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036040995 523045988 /nfs/dbraw/zinc/04/59/88/523045988.db2.gz NSAKWNWFDKJKEO-DEOSSOPVSA-N 1 2 448.538 4.681 50 0 IJAALO C[N@@H+](Cc1ccc(OC(F)F)cc1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000012782526 523272109 /nfs/dbraw/zinc/27/21/09/523272109.db2.gz NPEQFWKOWGSAKN-UHFFFAOYSA-N 1 2 427.476 4.885 50 0 IJAALO C[N@H+](Cc1ccc(OC(F)F)cc1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000012782526 523272116 /nfs/dbraw/zinc/27/21/16/523272116.db2.gz NPEQFWKOWGSAKN-UHFFFAOYSA-N 1 2 427.476 4.885 50 0 IJAALO CN(Cc1nc2ccccc2s1)C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000035361604 523567341 /nfs/dbraw/zinc/56/73/41/523567341.db2.gz GDDGAZNOOMDCPW-DEOSSOPVSA-N 1 2 433.602 4.964 50 0 IJAALO CN(Cc1nc2ccccc2s1)C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000035361604 523567348 /nfs/dbraw/zinc/56/73/48/523567348.db2.gz GDDGAZNOOMDCPW-DEOSSOPVSA-N 1 2 433.602 4.964 50 0 IJAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000035889795 523710156 /nfs/dbraw/zinc/71/01/56/523710156.db2.gz GSTDHZWKYVCEST-UHFFFAOYSA-N 1 2 434.971 4.939 50 0 IJAALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000022791909 523839606 /nfs/dbraw/zinc/83/96/06/523839606.db2.gz HYXFHTXTIMGOOU-DEOSSOPVSA-N 1 2 435.593 4.563 50 0 IJAALO COc1ccccc1N1CC[NH+]([C@@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2)CC1 ZINC000020988602 524559915 /nfs/dbraw/zinc/55/99/15/524559915.db2.gz PSFPZHRCGOYTEY-XMMPIXPASA-N 1 2 444.510 4.796 50 0 IJAALO COc1ccc(NC(=O)[C@H]([NH2+]Cc2nc3ccccc3n2C)c2ccccc2)cc1Cl ZINC000012551279 524608968 /nfs/dbraw/zinc/60/89/68/524608968.db2.gz CUZYYGLWBUJFCS-HSZRJFAPSA-N 1 2 434.927 4.705 50 0 IJAALO C[C@H](NC(=O)NC1CCCCC1)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022796602 525053746 /nfs/dbraw/zinc/05/37/46/525053746.db2.gz ZVJFLTLRDFVZJN-RDPSFJRHSA-N 1 2 440.657 4.627 50 0 IJAALO COc1ccc2c(c1)c(C(=O)C[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)c(C)n2C ZINC000035895474 525599476 /nfs/dbraw/zinc/59/94/76/525599476.db2.gz WJFBFUJMYJDRAA-UHFFFAOYSA-N 1 2 445.485 4.519 50 0 IJAALO Cc1ccc(-c2nc(C[N@@H+]3CCC[C@@H](C(=O)Nc4ccccc4C(F)(F)F)C3)no2)cc1 ZINC000021356468 525810455 /nfs/dbraw/zinc/81/04/55/525810455.db2.gz SJQOCXVSKJLZMK-QGZVFWFLSA-N 1 2 444.457 4.915 50 0 IJAALO Cc1ccc(-c2nc(C[N@H+]3CCC[C@@H](C(=O)Nc4ccccc4C(F)(F)F)C3)no2)cc1 ZINC000021356468 525810461 /nfs/dbraw/zinc/81/04/61/525810461.db2.gz SJQOCXVSKJLZMK-QGZVFWFLSA-N 1 2 444.457 4.915 50 0 IJAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1 ZINC000012799542 526006472 /nfs/dbraw/zinc/00/64/72/526006472.db2.gz JHSYCDPJYLWCRD-CYBMUJFWSA-N 1 2 441.463 4.536 50 0 IJAALO Cc1oc2cc(OCC[NH+]3C[C@@H](C)O[C@H](C)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 ZINC000020591000 526779480 /nfs/dbraw/zinc/77/94/80/526779480.db2.gz CPEVVISAEVIBNR-HZPDHXFCSA-N 1 2 427.928 4.910 50 0 IJAALO O=C(Nc1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1Cl ZINC000012376411 527409295 /nfs/dbraw/zinc/40/92/95/527409295.db2.gz HRAYZUDICTWMIJ-UHFFFAOYSA-N 1 2 433.939 4.550 50 0 IJAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccc(O)cc1 ZINC000009060366 556243982 /nfs/dbraw/zinc/24/39/82/556243982.db2.gz KUTQGWOWJYFMIS-QHCPKHFHSA-N 1 2 426.476 4.678 50 0 IJAALO COc1ccc(-n2ccnc2C[N@@H+]2CCC[C@H](C(=O)c3cc(Cl)ccc3OC)C2)cc1 ZINC000011820002 556361949 /nfs/dbraw/zinc/36/19/49/556361949.db2.gz RJPVQWBHIUQKHP-KRWDZBQOSA-N 1 2 439.943 4.638 50 0 IJAALO COc1ccc(-n2ccnc2C[N@H+]2CCC[C@H](C(=O)c3cc(Cl)ccc3OC)C2)cc1 ZINC000011820002 556361951 /nfs/dbraw/zinc/36/19/51/556361951.db2.gz RJPVQWBHIUQKHP-KRWDZBQOSA-N 1 2 439.943 4.638 50 0 IJAALO COc1ccccc1/C=C/C[N@H+](C)Cc1nnc(SCc2ccccc2Cl)n1C ZINC000011910893 556374988 /nfs/dbraw/zinc/37/49/88/556374988.db2.gz RIGQFZOAFDWIQR-DHZHZOJOSA-N 1 2 428.989 4.915 50 0 IJAALO COc1ccccc1/C=C/C[N@@H+](C)Cc1nnc(SCc2ccccc2Cl)n1C ZINC000011910893 556374990 /nfs/dbraw/zinc/37/49/90/556374990.db2.gz RIGQFZOAFDWIQR-DHZHZOJOSA-N 1 2 428.989 4.915 50 0 IJAALO Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(C[N@H+](C)Cc4ccon4)cc3)C2)s1 ZINC000014982099 556471331 /nfs/dbraw/zinc/47/13/31/556471331.db2.gz RMJKILMWERTXCU-FQEVSTJZSA-N 1 2 439.581 4.608 50 0 IJAALO Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(C[N@@H+](C)Cc4ccon4)cc3)C2)s1 ZINC000014982099 556471333 /nfs/dbraw/zinc/47/13/33/556471333.db2.gz RMJKILMWERTXCU-FQEVSTJZSA-N 1 2 439.581 4.608 50 0 IJAALO Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCCCn3c(C)[nH+]c4ccccc43)c12 ZINC000032900457 556529134 /nfs/dbraw/zinc/52/91/34/556529134.db2.gz DIISIXKBBXJYMM-UHFFFAOYSA-N 1 2 443.482 4.816 50 0 IJAALO COc1cc(C)c(NC(=O)[C@H](c2cccc(Br)c2)[NH+]2CCCC2)cc1OC ZINC000072306873 556560652 /nfs/dbraw/zinc/56/06/52/556560652.db2.gz JHYRAHVDAPXODT-FQEVSTJZSA-N 1 2 433.346 4.550 50 0 IJAALO COc1cccc(CNC(=O)C[N@@H+]2CCC[C@@H]2c2nc(-c3ccccc3)c(C(C)C)o2)c1 ZINC000072308408 556566213 /nfs/dbraw/zinc/56/62/13/556566213.db2.gz APBGEOTUZWDZPT-JOCHJYFZSA-N 1 2 433.552 4.927 50 0 IJAALO COc1cccc(CNC(=O)C[N@H+]2CCC[C@@H]2c2nc(-c3ccccc3)c(C(C)C)o2)c1 ZINC000072308408 556566215 /nfs/dbraw/zinc/56/62/15/556566215.db2.gz APBGEOTUZWDZPT-JOCHJYFZSA-N 1 2 433.552 4.927 50 0 IJAALO COc1cc(C(=O)Nc2ccc(CCc3[nH]c4ccc(C)cc4[nH+]3)cc2)cc(OC)c1OC ZINC000032960949 556571472 /nfs/dbraw/zinc/57/14/72/556571472.db2.gz HQJJVDMETJLDLB-UHFFFAOYSA-N 1 2 445.519 4.935 50 0 IJAALO COc1cc(C(=O)Nc2ccc(CCc3[nH]c4cc(C)ccc4[nH+]3)cc2)cc(OC)c1OC ZINC000032960949 556571474 /nfs/dbraw/zinc/57/14/74/556571474.db2.gz HQJJVDMETJLDLB-UHFFFAOYSA-N 1 2 445.519 4.935 50 0 IJAALO O=C(c1c[nH+]c2ccccc2c1N1CCN(c2cccc(Cl)c2)CC1)N1CCCCC1 ZINC000072328379 556725495 /nfs/dbraw/zinc/72/54/95/556725495.db2.gz ISHNFDPRAAAPNM-UHFFFAOYSA-N 1 2 434.971 4.841 50 0 IJAALO COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000033040219 556732022 /nfs/dbraw/zinc/73/20/22/556732022.db2.gz TXNBPJKUKNZQBR-VWLOTQADSA-N 1 2 433.527 4.645 50 0 IJAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+](Cc1ccccn1)C[C@H]1CCCO1 ZINC000055107812 556735002 /nfs/dbraw/zinc/73/50/02/556735002.db2.gz CTRJXDZKYHBNJJ-QGZVFWFLSA-N 1 2 441.915 4.608 50 0 IJAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+](Cc1ccccn1)C[C@H]1CCCO1 ZINC000055107812 556735005 /nfs/dbraw/zinc/73/50/05/556735005.db2.gz CTRJXDZKYHBNJJ-QGZVFWFLSA-N 1 2 441.915 4.608 50 0 IJAALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3ccccc3O)CC2)cc1Cl ZINC000058162343 556766065 /nfs/dbraw/zinc/76/60/65/556766065.db2.gz BXAZWJCEKLZOPV-XMMPIXPASA-N 1 2 435.955 4.856 50 0 IJAALO COc1c(C)c[nH+]c(CN(C)C(=O)c2ccccc2SCc2c(C)noc2C)c1C ZINC000058166380 556766844 /nfs/dbraw/zinc/76/68/44/556766844.db2.gz CWPHALQSNNGYFV-UHFFFAOYSA-N 1 2 425.554 4.876 50 0 IJAALO Cc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5)CC4)c3c2)cc1 ZINC000065002460 556830571 /nfs/dbraw/zinc/83/05/71/556830571.db2.gz YVPGZTIKZYKMTJ-UHFFFAOYSA-N 1 2 436.559 4.800 50 0 IJAALO Cc1ccc2[nH]cc(CCNC(=O)[C@@H]3CCCN(c4[nH]c5ccc(Cl)cc5[nH+]4)C3)c2c1 ZINC000033071526 556851965 /nfs/dbraw/zinc/85/19/65/556851965.db2.gz XEOTYJCGERZGPT-QGZVFWFLSA-N 1 2 435.959 4.581 50 0 IJAALO COC(=O)C[C@H]([NH2+][C@@H]1c2ccccc2C(=O)N1[C@@H](C)c1ccccc1)c1cccc(F)c1 ZINC000019808931 556918507 /nfs/dbraw/zinc/91/85/07/556918507.db2.gz NXBINCCJBLFLIN-XPEQFSOGSA-N 1 2 432.495 4.935 50 0 IJAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000020177600 556995672 /nfs/dbraw/zinc/99/56/72/556995672.db2.gz VLPKOCFCDYEDOF-UHFFFAOYSA-N 1 2 446.469 4.528 50 0 IJAALO CCOc1ccc2oc(=O)cc(CN3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000020177600 556995674 /nfs/dbraw/zinc/99/56/74/556995674.db2.gz VLPKOCFCDYEDOF-UHFFFAOYSA-N 1 2 446.469 4.528 50 0 IJAALO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000023157275 557030102 /nfs/dbraw/zinc/03/01/02/557030102.db2.gz XFNUNEWCEAKEMS-QFIPXVFZSA-N 1 2 448.592 4.858 50 0 IJAALO Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023182839 557044274 /nfs/dbraw/zinc/04/42/74/557044274.db2.gz SZPPYGIREJVTKN-UHFFFAOYSA-N 1 2 437.543 4.593 50 0 IJAALO CCOc1ccc(C(=O)Nc2ccc(Nc3nc(N(C)C)cc(C)[nH+]3)cc2)cc1OCC ZINC000017315498 557053583 /nfs/dbraw/zinc/05/35/83/557053583.db2.gz GPJXZAFWPUIJKZ-UHFFFAOYSA-N 1 2 435.528 4.644 50 0 IJAALO CC(C)(C)OC(=O)NC(C)(C)c1noc(C[N@H+]2Cc3ccccc3[C@@H](c3ccccc3)C2)n1 ZINC000048299394 557061740 /nfs/dbraw/zinc/06/17/40/557061740.db2.gz BASHCRZOUCZRRZ-OAQYLSRUSA-N 1 2 448.567 4.977 50 0 IJAALO CC(C)(C)OC(=O)NC(C)(C)c1noc(C[N@@H+]2Cc3ccccc3[C@@H](c3ccccc3)C2)n1 ZINC000048299394 557061742 /nfs/dbraw/zinc/06/17/42/557061742.db2.gz BASHCRZOUCZRRZ-OAQYLSRUSA-N 1 2 448.567 4.977 50 0 IJAALO Cc1ccc(-c2nnc([C@@H](C)[NH+]3CCN(Cc4cccc(C(F)(F)F)c4)CC3)o2)cc1 ZINC000023257444 557079932 /nfs/dbraw/zinc/07/99/32/557079932.db2.gz HHUSSOPTKYZRGK-QGZVFWFLSA-N 1 2 430.474 4.943 50 0 IJAALO Cc1ccc(-c2nnc([C@@H](C)N3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)o2)cc1 ZINC000023257444 557079934 /nfs/dbraw/zinc/07/99/34/557079934.db2.gz HHUSSOPTKYZRGK-QGZVFWFLSA-N 1 2 430.474 4.943 50 0 IJAALO C[N@H+](CC(=O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)Cc1ccccc1 ZINC000085221808 557100884 /nfs/dbraw/zinc/10/08/84/557100884.db2.gz JLBMOVVERRRQAA-UHFFFAOYSA-N 1 2 439.552 4.904 50 0 IJAALO C[N@@H+](CC(=O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)Cc1ccccc1 ZINC000085221808 557100886 /nfs/dbraw/zinc/10/08/86/557100886.db2.gz JLBMOVVERRRQAA-UHFFFAOYSA-N 1 2 439.552 4.904 50 0 IJAALO CCc1cccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)CC2)c1 ZINC000033326802 557108692 /nfs/dbraw/zinc/10/86/92/557108692.db2.gz QGXJVIHKMBMFQX-UHFFFAOYSA-N 1 2 430.556 4.754 50 0 IJAALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1-c1ccccc1 ZINC000024970461 557183717 /nfs/dbraw/zinc/18/37/17/557183717.db2.gz DGJAJGBFQXYAPO-UHFFFAOYSA-N 1 2 440.469 4.528 50 0 IJAALO COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)c1 ZINC000025783776 557226152 /nfs/dbraw/zinc/22/61/52/557226152.db2.gz NUBVZFVZMMLZCC-BJKOFHAPSA-N 1 2 426.451 4.639 50 0 IJAALO O=C(NCc1cc[nH+]c(N2CCCC2)c1)C1(c2ccc(Br)cc2)CCCC1 ZINC000026926923 557251783 /nfs/dbraw/zinc/25/17/83/557251783.db2.gz RHMMPYWSPOBAIM-UHFFFAOYSA-N 1 2 428.374 4.573 50 0 IJAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)N[C@@H](c2cccs2)c2ccccc2)c(OC)c1 ZINC000102476782 557324975 /nfs/dbraw/zinc/32/49/75/557324975.db2.gz OBOLPEWJMJSTOW-PXDATVDWSA-N 1 2 436.577 4.808 50 0 IJAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)N[C@@H](c2cccs2)c2ccccc2)c(OC)c1 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433.537 4.562 50 0 IJAALO CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1c2ccccc2[nH+]c1NCc1ccccc1 ZINC000009670550 569558322 /nfs/dbraw/zinc/55/83/22/569558322.db2.gz QZMJRGOKTICWSR-UHFFFAOYSA-N 1 2 430.508 4.653 50 0 IJAALO CC[N@H+](CCCNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1)c1ccccc1 ZINC000009682242 569560303 /nfs/dbraw/zinc/56/03/03/569560303.db2.gz LGMCYFVAKWIHGD-UHFFFAOYSA-N 1 2 448.592 4.957 50 0 IJAALO CC[N@@H+](CCCNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1)c1ccccc1 ZINC000009682242 569560304 /nfs/dbraw/zinc/56/03/04/569560304.db2.gz LGMCYFVAKWIHGD-UHFFFAOYSA-N 1 2 448.592 4.957 50 0 IJAALO CC[C@@H](c1nnc(SCc2nc(-c3ccc(C)cc3)no2)n1Cc1ccccc1)[NH+](C)C ZINC000010213468 569579047 /nfs/dbraw/zinc/57/90/47/569579047.db2.gz BNJVFHBENSOQOF-FQEVSTJZSA-N 1 2 448.596 4.990 50 0 IJAALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(-c2ccccc2)o1 ZINC000033343168 569587517 /nfs/dbraw/zinc/58/75/17/569587517.db2.gz YQICUTOGKQCTNP-QJOMJCCJSA-N 1 2 429.545 4.735 50 0 IJAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc12 ZINC000003649785 132267102 /nfs/dbraw/zinc/26/71/02/132267102.db2.gz AWUMRZHBSTZHAK-UHFFFAOYSA-N 1 2 429.442 4.580 50 0 IJAALO Cc1ccc2[nH]c(-c3cccs3)c(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)c2c1 ZINC000009531274 132321067 /nfs/dbraw/zinc/32/10/67/132321067.db2.gz FAORJRDAMZGNSC-UHFFFAOYSA-N 1 2 430.577 4.881 50 0 IJAALO CC(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022766849 519836852 /nfs/dbraw/zinc/83/68/52/519836852.db2.gz QDDCVITYTXBQJG-XMMPIXPASA-N 1 2 447.604 4.726 50 0 IJAALO CC(C)c1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022766849 519836853 /nfs/dbraw/zinc/83/68/53/519836853.db2.gz QDDCVITYTXBQJG-XMMPIXPASA-N 1 2 447.604 4.726 50 0 IJAALO CC1CC[NH+](Cc2nc3sc4c(c3c(Sc3nnc(C5CC5)o3)n2)CCC4)CC1 ZINC000012791060 521024717 /nfs/dbraw/zinc/02/47/17/521024717.db2.gz UNVPJOOZILUBFB-UHFFFAOYSA-N 1 2 427.599 4.824 50 0 IJAALO CCc1nc(-c2cc(S(=O)(=O)Nc3ccc([NH+](CC)CC)cc3C)c(C)s2)no1 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Cc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2[nH+]ccn2Cc2ccccc2C)cc1 ZINC000035979885 525514551 /nfs/dbraw/zinc/51/45/51/525514551.db2.gz FGBDXFVLDOSQPQ-UHFFFAOYSA-N 1 2 435.549 4.532 50 0 IJAALO Cc1c(Cl)cccc1NC(=O)C1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000021724459 525761469 /nfs/dbraw/zinc/76/14/69/525761469.db2.gz BMSVNQFXYPBRLE-UHFFFAOYSA-N 1 2 428.895 4.688 50 0 IJAALO Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)NCc4ccccc4Cl)CC3)cn2)cc1C ZINC000035403654 525907290 /nfs/dbraw/zinc/90/72/90/525907290.db2.gz LLQXGUISJFJRKM-UHFFFAOYSA-N 1 2 434.971 4.548 50 0 IJAALO Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)NCc4ccccc4Cl)CC3)cn2)cc1C ZINC000035403654 525907296 /nfs/dbraw/zinc/90/72/96/525907296.db2.gz LLQXGUISJFJRKM-UHFFFAOYSA-N 1 2 434.971 4.548 50 0 IJAALO C[C@@H](Oc1ccc(Br)cc1)C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000012550172 525918979 /nfs/dbraw/zinc/91/89/79/525918979.db2.gz RCSVQCSCHSUYGX-FZKQIMNGSA-N 1 2 448.748 4.509 50 0 IJAALO Cc1cc(C(=O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)c(C)n1Cc1cccs1 ZINC000022799780 526206734 /nfs/dbraw/zinc/20/67/34/526206734.db2.gz UMUXSRWKSQNHQX-UXBLZVDNSA-N 1 2 433.621 4.728 50 0 IJAALO Cc1ccc(C(=O)Nc2nc(C[N@H+]3CCC[C@H](C)C3)cs2)cc1NC(=O)c1ccco1 ZINC000012786797 526228668 /nfs/dbraw/zinc/22/86/68/526228668.db2.gz DTKNPWIDJDYGHX-HNNXBMFYSA-N 1 2 438.553 4.781 50 0 IJAALO Cc1ccc(C(=O)Nc2nc(C[N@@H+]3CCC[C@H](C)C3)cs2)cc1NC(=O)c1ccco1 ZINC000012786797 526228675 /nfs/dbraw/zinc/22/86/75/526228675.db2.gz DTKNPWIDJDYGHX-HNNXBMFYSA-N 1 2 438.553 4.781 50 0 IJAALO O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)nc1n2CC[N@@H+](C2CCCCC2)C1 ZINC000020442561 526954701 /nfs/dbraw/zinc/95/47/01/526954701.db2.gz OQYOVXGJGAIQDA-UHFFFAOYSA-N 1 2 438.959 4.856 50 0 IJAALO O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)nc1n2CC[N@H+](C2CCCCC2)C1 ZINC000020442561 526954706 /nfs/dbraw/zinc/95/47/06/526954706.db2.gz OQYOVXGJGAIQDA-UHFFFAOYSA-N 1 2 438.959 4.856 50 0 IJAALO Clc1ccccc1-c1nnc([C@@H](c2ccccc2)[NH+]2CCN(c3ccccn3)CC2)o1 ZINC000020509652 526985424 /nfs/dbraw/zinc/98/54/24/526985424.db2.gz MJOPWGJGXCMLTM-JOCHJYFZSA-N 1 2 431.927 4.697 50 0 IJAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1ccc2ccccc2c1 ZINC000022767454 527223568 /nfs/dbraw/zinc/22/35/68/527223568.db2.gz INCCVTZMVVMTHN-VWLOTQADSA-N 1 2 448.613 4.979 50 0 IJAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1ccc2ccccc2c1 ZINC000022767454 527223574 /nfs/dbraw/zinc/22/35/74/527223574.db2.gz INCCVTZMVVMTHN-VWLOTQADSA-N 1 2 448.613 4.979 50 0 IJAALO CCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2Cl)CC1 ZINC000006704888 534977154 /nfs/dbraw/zinc/97/71/54/534977154.db2.gz OKXSDGLTVZVEPM-UHFFFAOYSA-N 1 2 429.008 4.957 50 0 IJAALO CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc([NH+]2CCCCC2)cc1 ZINC000000949618 535715326 /nfs/dbraw/zinc/71/53/26/535715326.db2.gz NSHKSSCLBOOMNI-UHFFFAOYSA-N 1 2 433.508 4.932 50 0 IJAALO Brc1ccc(-c2cs/c(=N\c3ccccc3)n2CC[NH+]2CCOCC2)cc1 ZINC000000637402 555517313 /nfs/dbraw/zinc/51/73/13/555517313.db2.gz VEAIVTYBLXDRJH-LNVKXUELSA-N 1 2 444.398 4.544 50 0 IJAALO O=C(c1cn2cc(-c3ccc(Cl)cc3)ccc2n1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000034831078 555912349 /nfs/dbraw/zinc/91/23/49/555912349.db2.gz WFEZFPFPAVVUNA-UHFFFAOYSA-N 1 2 448.929 4.752 50 0 IJAALO Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1cnc(C[NH+]2CCCC2)s1 ZINC000014969172 556466475 /nfs/dbraw/zinc/46/64/75/556466475.db2.gz CYURLUQYYWVDCR-IBGZPJMESA-N 1 2 449.624 4.677 50 0 IJAALO Cc1nc(C[N@@H+](C)Cc2ccc(OCCN(C)C(=O)c3cccc(Cl)c3)cc2)cs1 ZINC000015068690 556494261 /nfs/dbraw/zinc/49/42/61/556494261.db2.gz HNMYDLROYDOFIG-UHFFFAOYSA-N 1 2 444.000 4.888 50 0 IJAALO Cc1nc(C[N@H+](C)Cc2ccc(OCCN(C)C(=O)c3cccc(Cl)c3)cc2)cs1 ZINC000015068690 556494262 /nfs/dbraw/zinc/49/42/62/556494262.db2.gz HNMYDLROYDOFIG-UHFFFAOYSA-N 1 2 444.000 4.888 50 0 IJAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000013163927 556495140 /nfs/dbraw/zinc/49/51/40/556495140.db2.gz RDNGYYZXYXPOLQ-QHCPKHFHSA-N 1 2 449.967 4.568 50 0 IJAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000013163927 556495144 /nfs/dbraw/zinc/49/51/44/556495144.db2.gz RDNGYYZXYXPOLQ-QHCPKHFHSA-N 1 2 449.967 4.568 50 0 IJAALO CCc1ccccc1NC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)[nH+]2)CC1 ZINC000033318546 556561448 /nfs/dbraw/zinc/56/14/48/556561448.db2.gz FBZQHIHOVMGDEV-UHFFFAOYSA-N 1 2 430.556 4.754 50 0 IJAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2nc(-c3cccc(Br)c3)no2)c1 ZINC000016352304 556602268 /nfs/dbraw/zinc/60/22/68/556602268.db2.gz DPIRPXSUFKAAJM-SFHVURJKSA-N 1 2 444.329 4.853 50 0 IJAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2Cc2nc(-c3cccc(Br)c3)no2)c1 ZINC000016352304 556602269 /nfs/dbraw/zinc/60/22/69/556602269.db2.gz DPIRPXSUFKAAJM-SFHVURJKSA-N 1 2 444.329 4.853 50 0 IJAALO CC(C)c1ccc(C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000017095341 556658851 /nfs/dbraw/zinc/65/88/51/556658851.db2.gz CCRWURCKLXVQHX-UHFFFAOYSA-N 1 2 427.397 4.623 50 0 IJAALO COc1cc(C(=O)Nc2ccc3c(c2)[nH+]c(CCc2ccccc2)n3C)cc(OC)c1OC ZINC000033020537 556685375 /nfs/dbraw/zinc/68/53/75/556685375.db2.gz ATUUCXXLDOYZEK-UHFFFAOYSA-N 1 2 445.519 4.637 50 0 IJAALO Cc1ccc(NC(=O)C2CCN(c3[nH+]cccc3-n3cccc3)CC2)c(Br)c1 ZINC000033034586 556716797 /nfs/dbraw/zinc/71/67/97/556716797.db2.gz NZMXXZNYEXTHJQ-UHFFFAOYSA-N 1 2 439.357 4.798 50 0 IJAALO CCOc1ccc(C[N@H+](C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC ZINC000002650910 556802206 /nfs/dbraw/zinc/80/22/06/556802206.db2.gz WEIFQKBWFUNFKU-UHFFFAOYSA-N 1 2 430.854 4.837 50 0 IJAALO CCOc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC ZINC000002650910 556802207 /nfs/dbraw/zinc/80/22/07/556802207.db2.gz WEIFQKBWFUNFKU-UHFFFAOYSA-N 1 2 430.854 4.837 50 0 IJAALO C[C@H](Cc1ccco1)NC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002505 556831022 /nfs/dbraw/zinc/83/10/22/556831022.db2.gz GJJQBVZNDLTRDS-HXUWFJFHSA-N 1 2 440.547 4.515 50 0 IJAALO Cc1c2nc(N(CCC[NH+]3CCOCC3)C(=O)c3cccs3)sc2ccc1Cl ZINC000022997942 556838860 /nfs/dbraw/zinc/83/88/60/556838860.db2.gz BILBBAJYJUJVEV-UHFFFAOYSA-N 1 2 436.002 4.689 50 0 IJAALO Cc1ccc2[nH]cc(CCNC(=O)[C@H]3CCCN(c4[nH]c5ccc(Cl)cc5[nH+]4)C3)c2c1 ZINC000033071529 556852035 /nfs/dbraw/zinc/85/20/35/556852035.db2.gz XEOTYJCGERZGPT-KRWDZBQOSA-N 1 2 435.959 4.581 50 0 IJAALO Cc1ccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)cc1F ZINC000033106589 556859089 /nfs/dbraw/zinc/85/90/89/556859089.db2.gz XSTORWYDQHJBHL-UHFFFAOYSA-N 1 2 443.526 4.886 50 0 IJAALO Cc1cccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)c1 ZINC000033106579 556859101 /nfs/dbraw/zinc/85/91/01/556859101.db2.gz WDFVMNLMXXVRDF-UHFFFAOYSA-N 1 2 425.536 4.747 50 0 IJAALO COc1ccc(NC(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)cc1OC ZINC000033252139 556892486 /nfs/dbraw/zinc/89/24/86/556892486.db2.gz SLTMTRJAPFCPBE-UHFFFAOYSA-N 1 2 444.535 4.660 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[NH+]1C[C@H](C)C[C@@H](C)C1)S2 ZINC000023157025 557029811 /nfs/dbraw/zinc/02/98/11/557029811.db2.gz BFGPWIUEHZHZRY-HSMVNMDESA-N 1 2 435.391 4.635 50 0 IJAALO C[C@@H](NC(=O)c1ccc(F)cc1)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023181248 557045271 /nfs/dbraw/zinc/04/52/71/557045271.db2.gz LBBOTFUYMWJUOG-DVECYGJZSA-N 1 2 437.584 4.565 50 0 IJAALO CCc1ccc(Nc2nnc(SC[C@@H]3C[N@H+](Cc4ccccc4)CCO3)s2)cc1 ZINC000023486516 557095039 /nfs/dbraw/zinc/09/50/39/557095039.db2.gz LAQNFVPSPBDQBH-FQEVSTJZSA-N 1 2 426.611 4.837 50 0 IJAALO CCc1ccc(Nc2nnc(SC[C@@H]3C[N@@H+](Cc4ccccc4)CCO3)s2)cc1 ZINC000023486516 557095043 /nfs/dbraw/zinc/09/50/43/557095043.db2.gz LAQNFVPSPBDQBH-FQEVSTJZSA-N 1 2 426.611 4.837 50 0 IJAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3n[nH]c(Cc4cccs4)n3)c2c1C ZINC000023618287 557101556 /nfs/dbraw/zinc/10/15/56/557101556.db2.gz XIGBKXDIVGVECF-UHFFFAOYSA-N 1 2 442.639 4.826 50 0 IJAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccccc1SCc1cccs1 ZINC000024572798 557151442 /nfs/dbraw/zinc/15/14/42/557151442.db2.gz HZRQVUTYSLNHGS-UHFFFAOYSA-N 1 2 438.618 4.803 50 0 IJAALO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 ZINC000024988463 557187045 /nfs/dbraw/zinc/18/70/45/557187045.db2.gz BGYVLNYLFFIPLT-QFIPXVFZSA-N 1 2 434.609 4.731 50 0 IJAALO Cn1cccc1[C@@H]1CCC[N@H+]1CC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 ZINC000024988463 557187046 /nfs/dbraw/zinc/18/70/46/557187046.db2.gz BGYVLNYLFFIPLT-QFIPXVFZSA-N 1 2 434.609 4.731 50 0 IJAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)N[C@@H](c2cccs2)c2ccccc2)c1 ZINC000102476770 557325065 /nfs/dbraw/zinc/32/50/65/557325065.db2.gz QIUMSRDWUJNJBT-PXDATVDWSA-N 1 2 436.577 4.808 50 0 IJAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)N[C@@H](c2cccs2)c2ccccc2)c1 ZINC000102476770 557325067 /nfs/dbraw/zinc/32/50/67/557325067.db2.gz QIUMSRDWUJNJBT-PXDATVDWSA-N 1 2 436.577 4.808 50 0 IJAALO Cc1ccc([C@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000023428145 557353967 /nfs/dbraw/zinc/35/39/67/557353967.db2.gz WQGJKSAKMZTDCL-DEOSSOPVSA-N 1 2 440.996 4.744 50 0 IJAALO C[C@@H]1C[C@H](C)C[N@H+]([C@@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2F)C1 ZINC000102894316 557406117 /nfs/dbraw/zinc/40/61/17/557406117.db2.gz VXLOWTPWCAVFAY-QWQRMKEZSA-N 1 2 426.517 4.963 50 0 IJAALO C[C@@H]1C[C@H](C)C[N@@H+]([C@@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2F)C1 ZINC000102894316 557406119 /nfs/dbraw/zinc/40/61/19/557406119.db2.gz VXLOWTPWCAVFAY-QWQRMKEZSA-N 1 2 426.517 4.963 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@@H+]4CCC[C@H](OCc5ccccn5)C4)n3)CCCC2)cc1 ZINC000012301188 568612919 /nfs/dbraw/zinc/61/29/19/568612919.db2.gz MYDZTWBIOMJHCA-QHCPKHFHSA-N 1 2 432.568 4.814 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@H+]4CCC[C@H](OCc5ccccn5)C4)n3)CCCC2)cc1 ZINC000012301188 568612920 /nfs/dbraw/zinc/61/29/20/568612920.db2.gz MYDZTWBIOMJHCA-QHCPKHFHSA-N 1 2 432.568 4.814 50 0 IJAALO C[C@@H](c1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000104251405 568622405 /nfs/dbraw/zinc/62/24/05/568622405.db2.gz KDLVVMZJYHYMDN-SVFBPWRDSA-N 1 2 441.645 4.601 50 0 IJAALO O=C(C[N@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)Nc1cccc(C(F)(F)F)c1 ZINC000015862813 568849085 /nfs/dbraw/zinc/84/90/85/568849085.db2.gz GJMBFDMOTNHPMT-UHFFFAOYSA-N 1 2 426.442 4.619 50 0 IJAALO O=C(C[N@@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)Nc1cccc(C(F)(F)F)c1 ZINC000015862813 568849087 /nfs/dbraw/zinc/84/90/87/568849087.db2.gz GJMBFDMOTNHPMT-UHFFFAOYSA-N 1 2 426.442 4.619 50 0 IJAALO O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000029843209 568895750 /nfs/dbraw/zinc/89/57/50/568895750.db2.gz ANQYZIWKGLBVNK-YXMMZVCTSA-N 1 2 444.906 4.623 50 0 IJAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)[C@@H](C)c1ccccc1 ZINC000036073532 568946426 /nfs/dbraw/zinc/94/64/26/568946426.db2.gz VEINXIKAUHASHX-REWPJTCUSA-N 1 2 433.552 4.655 50 0 IJAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)[C@@H](C)c1ccccc1 ZINC000036073532 568946427 /nfs/dbraw/zinc/94/64/27/568946427.db2.gz VEINXIKAUHASHX-REWPJTCUSA-N 1 2 433.552 4.655 50 0 IJAALO COc1ccc([C@H]2CC(c3ccccc3F)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036341217 569079193 /nfs/dbraw/zinc/07/91/93/569079193.db2.gz SAVKIFUNMQVHET-AREMUKBSSA-N 1 2 443.522 4.570 50 0 IJAALO COc1ccc([C@H]2CC(c3ccccc3F)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000036341217 569079194 /nfs/dbraw/zinc/07/91/94/569079194.db2.gz SAVKIFUNMQVHET-AREMUKBSSA-N 1 2 443.522 4.570 50 0 IJAALO COc1ccccc1C1=NN(C(=O)C[N@@H+]2CCc3ccccc3C2)[C@H](c2ccc(C)cc2)C1 ZINC000036343658 569079771 /nfs/dbraw/zinc/07/97/71/569079771.db2.gz GGSNVJHHEJLVNE-SANMLTNESA-N 1 2 439.559 4.740 50 0 IJAALO COc1ccccc1C1=NN(C(=O)C[N@H+]2CCc3ccccc3C2)[C@H](c2ccc(C)cc2)C1 ZINC000036343658 569079772 /nfs/dbraw/zinc/07/97/72/569079772.db2.gz GGSNVJHHEJLVNE-SANMLTNESA-N 1 2 439.559 4.740 50 0 IJAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)c1cccc(C(F)(F)F)c1 ZINC000036849038 569138386 /nfs/dbraw/zinc/13/83/86/569138386.db2.gz DSQBCDLUNCCYEL-UHFFFAOYSA-N 1 2 446.498 4.857 50 0 IJAALO CC1CC[NH+](Cc2csc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)n2)CC1 ZINC000014527405 569159265 /nfs/dbraw/zinc/15/92/65/569159265.db2.gz ABZPFSNXCUNXJA-UHFFFAOYSA-N 1 2 430.574 4.974 50 0 IJAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)[nH+]1 ZINC000017013956 569170869 /nfs/dbraw/zinc/17/08/69/569170869.db2.gz OJPDDAWGIYQLHJ-UHFFFAOYSA-N 1 2 443.960 4.583 50 0 IJAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)[nH+]1 ZINC000017053132 569172012 /nfs/dbraw/zinc/17/20/12/569172012.db2.gz BKXGLIFUJMBIMD-UHFFFAOYSA-N 1 2 437.569 4.546 50 0 IJAALO Cc1nc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c(Cl)cc1Cl ZINC000013112593 569310536 /nfs/dbraw/zinc/31/05/36/569310536.db2.gz VRMHTDSIELDAOW-UHFFFAOYSA-N 1 2 445.335 4.557 50 0 IJAALO C[C@H](NC(=O)c1ccccc1F)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288872 569359326 /nfs/dbraw/zinc/35/93/26/569359326.db2.gz DCVOMSOFFQCGOX-GAJHUEQPSA-N 1 2 441.547 4.708 50 0 IJAALO O=C(c1ccc(SCc2cn3ccccc3[nH+]2)cc1)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1 ZINC000095455861 569368675 /nfs/dbraw/zinc/36/86/75/569368675.db2.gz OOECSKZFFVGRPU-JTHBVZDNSA-N 1 2 447.535 4.714 50 0 IJAALO O=C(C[NH+]1CCC(c2nnc(-c3ccsc3)o2)CC1)Nc1cccc(Cl)c1Cl ZINC000096024432 569380535 /nfs/dbraw/zinc/38/05/35/569380535.db2.gz KKUGXNMDVGCAOG-UHFFFAOYSA-N 1 2 437.352 4.923 50 0 IJAALO Cc1ccc(C)c([C@@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000096183750 569386099 /nfs/dbraw/zinc/38/60/99/569386099.db2.gz ICWSHNFIPXHIIW-RUZDIDTESA-N 1 2 438.568 4.538 50 0 IJAALO O=C(Nc1ccccc1Cc1nc(-c2cccs2)no1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000096358090 569397363 /nfs/dbraw/zinc/39/73/63/569397363.db2.gz YYMPQEUDBNRVOY-UHFFFAOYSA-N 1 2 441.516 4.886 50 0 IJAALO CCN(C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000003379681 569448739 /nfs/dbraw/zinc/44/87/39/569448739.db2.gz VZJGJGLIOUKAMH-INIZCTEOSA-N 1 2 444.004 4.689 50 0 IJAALO O=C(Nc1sc2c(c1[C@H](c1cccs1)[NH+]1CCOCC1)CCCC2)c1ccco1 ZINC000038546223 569463455 /nfs/dbraw/zinc/46/34/55/569463455.db2.gz KMNJXBPPLWJPHQ-FQEVSTJZSA-N 1 2 428.579 4.955 50 0 IJAALO CN1CC[NH+]([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)c2ccccc2)CC1 ZINC000038546486 569463528 /nfs/dbraw/zinc/46/35/28/569463528.db2.gz KRLWRPKOZPLEFE-QHCPKHFHSA-N 1 2 435.593 4.809 50 0 IJAALO O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1c2c([nH+]c3ccccc31)CCC2 ZINC000008442555 569464489 /nfs/dbraw/zinc/46/44/89/569464489.db2.gz ZPVBGBAKEVVKAO-UHFFFAOYSA-N 1 2 427.504 4.519 50 0 IJAALO Cc1ccc(C)c(-n2ccnc2SCC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000008707596 569470589 /nfs/dbraw/zinc/47/05/89/569470589.db2.gz JEUIFPJYTNNRSH-IBGZPJMESA-N 1 2 431.565 4.644 50 0 IJAALO CC[C@@H](c1nnc(SCc2ccc(-n3cccn3)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000008880815 569481496 /nfs/dbraw/zinc/48/14/96/569481496.db2.gz DDENCLMRZCHNRQ-QFIPXVFZSA-N 1 2 432.597 4.817 50 0 IJAALO O=C(CCSCc1cn2ccccc2[nH+]1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000040040356 569483429 /nfs/dbraw/zinc/48/34/29/569483429.db2.gz YRAKWFYIULQNOX-UHFFFAOYSA-N 1 2 430.505 4.998 50 0 IJAALO O=C(NCc1ccc(F)cc1)c1nnc(C[N@H+](Cc2ccccc2)C2CCCCC2)s1 ZINC000040151476 569493284 /nfs/dbraw/zinc/49/32/84/569493284.db2.gz ZELPWOPSYAGZCJ-UHFFFAOYSA-N 1 2 438.572 4.942 50 0 IJAALO O=C(NCc1ccc(F)cc1)c1nnc(C[N@@H+](Cc2ccccc2)C2CCCCC2)s1 ZINC000040151476 569493285 /nfs/dbraw/zinc/49/32/85/569493285.db2.gz ZELPWOPSYAGZCJ-UHFFFAOYSA-N 1 2 438.572 4.942 50 0 IJAALO C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)[NH+]1CCN(c2nc3ccccc3o2)CC1 ZINC000040152837 569493574 /nfs/dbraw/zinc/49/35/74/569493574.db2.gz GPOOLYIKQQZZHW-CQSZACIVSA-N 1 2 443.429 4.780 50 0 IJAALO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1CC(=O)Nc1c(F)cccc1F)OCCO3 ZINC000008988686 569494980 /nfs/dbraw/zinc/49/49/80/569494980.db2.gz TVFYZWOMGYKGMP-OAHLLOKOSA-N 1 2 428.479 4.563 50 0 IJAALO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@@H+]1CC(=O)Nc1c(F)cccc1F)OCCO3 ZINC000008988686 569494981 /nfs/dbraw/zinc/49/49/81/569494981.db2.gz TVFYZWOMGYKGMP-OAHLLOKOSA-N 1 2 428.479 4.563 50 0 IJAALO Cc1cc(NC(=O)C[N@@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)no1 ZINC000009468055 569538555 /nfs/dbraw/zinc/53/85/55/569538555.db2.gz CNZVSPWVAUJHSQ-UHFFFAOYSA-N 1 2 435.915 4.560 50 0 IJAALO Cc1cc(NC(=O)C[N@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)no1 ZINC000009468055 569538556 /nfs/dbraw/zinc/53/85/56/569538556.db2.gz CNZVSPWVAUJHSQ-UHFFFAOYSA-N 1 2 435.915 4.560 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)Nc1ccc(Cl)cc1 ZINC000009517732 569543772 /nfs/dbraw/zinc/54/37/72/569543772.db2.gz IUBUMBFLKJJFLW-UHFFFAOYSA-N 1 2 430.320 4.853 50 0 IJAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)N[C@H](c2cccs2)c2ccccc2)c1 ZINC000009580428 569548763 /nfs/dbraw/zinc/54/87/63/569548763.db2.gz QIUMSRDWUJNJBT-OFVILXPXSA-N 1 2 436.577 4.808 50 0 IJAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)N[C@H](c2cccs2)c2ccccc2)c1 ZINC000009580428 569548764 /nfs/dbraw/zinc/54/87/64/569548764.db2.gz QIUMSRDWUJNJBT-OFVILXPXSA-N 1 2 436.577 4.808 50 0 IJAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N[C@H](c1cccs1)c1ccccc1 ZINC000009580424 569548785 /nfs/dbraw/zinc/54/87/85/569548785.db2.gz UQGVRUUVPVDYBT-RLWLMLJZSA-N 1 2 448.588 4.952 50 0 IJAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N[C@H](c1cccs1)c1ccccc1 ZINC000009580424 569548786 /nfs/dbraw/zinc/54/87/86/569548786.db2.gz UQGVRUUVPVDYBT-RLWLMLJZSA-N 1 2 448.588 4.952 50 0 IJAALO CCCn1c(C)cc(C(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c1C ZINC000009729297 569564239 /nfs/dbraw/zinc/56/42/39/569564239.db2.gz PBORRPNNCQOQCB-QGZVFWFLSA-N 1 2 443.592 4.832 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)COc1ccccc1Cc1ccccc1)c1ccc(Cl)cc1 ZINC000009731606 569564643 /nfs/dbraw/zinc/56/46/43/569564643.db2.gz LRSQRSLDHPKJBQ-VWLOTQADSA-N 1 2 445.950 4.949 50 0 IJAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000009817453 569569264 /nfs/dbraw/zinc/56/92/64/569569264.db2.gz GODWHZPTRIOENG-OAQYLSRUSA-N 1 2 448.592 4.744 50 0 IJAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000009817453 569569265 /nfs/dbraw/zinc/56/92/65/569569265.db2.gz GODWHZPTRIOENG-OAQYLSRUSA-N 1 2 448.592 4.744 50 0 IJAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000009832207 569570248 /nfs/dbraw/zinc/57/02/48/569570248.db2.gz UQNVOAGOVIHVDL-HXUWFJFHSA-N 1 2 431.565 4.874 50 0 IJAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000009832207 569570249 /nfs/dbraw/zinc/57/02/49/569570249.db2.gz UQNVOAGOVIHVDL-HXUWFJFHSA-N 1 2 431.565 4.874 50 0 IJAALO CC(C)Cc1cc(C[NH+]2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)n[nH]1 ZINC000012316651 519430669 /nfs/dbraw/zinc/43/06/69/519430669.db2.gz SFGSRGSDKRIBAY-UHFFFAOYSA-N 1 2 448.615 4.603 50 0 IJAALO CC(C)[N@@H+]1CCc2nc3sc(C(=O)Nc4ccc(C(F)(F)F)cc4)c(N)c3cc2C1 ZINC000012401585 519691326 /nfs/dbraw/zinc/69/13/26/519691326.db2.gz AKJOVEBCPJJVKE-UHFFFAOYSA-N 1 2 434.487 4.916 50 0 IJAALO CC(C)[N@H+]1CCc2nc3sc(C(=O)Nc4ccc(C(F)(F)F)cc4)c(N)c3cc2C1 ZINC000012401585 519691329 /nfs/dbraw/zinc/69/13/29/519691329.db2.gz AKJOVEBCPJJVKE-UHFFFAOYSA-N 1 2 434.487 4.916 50 0 IJAALO CC(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022766854 519836835 /nfs/dbraw/zinc/83/68/35/519836835.db2.gz QDDCVITYTXBQJG-DEOSSOPVSA-N 1 2 447.604 4.726 50 0 IJAALO CC(C)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022766854 519836836 /nfs/dbraw/zinc/83/68/36/519836836.db2.gz QDDCVITYTXBQJG-DEOSSOPVSA-N 1 2 447.604 4.726 50 0 IJAALO CCCC[C@@H](CC)C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(OC)c2)CC1 ZINC000035887644 521016134 /nfs/dbraw/zinc/01/61/34/521016134.db2.gz FOCAMGDKBXVEMD-JOCHJYFZSA-N 1 2 438.616 4.558 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccc(F)c(F)c1)CC(=O)Nc1ccc(Cl)cc1Cl ZINC000012630579 521551578 /nfs/dbraw/zinc/55/15/78/521551578.db2.gz VMTJIMAROLDZPN-UHFFFAOYSA-N 1 2 430.282 4.561 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccc(F)c(F)c1)CC(=O)Nc1ccc(Cl)cc1Cl ZINC000012630579 521551590 /nfs/dbraw/zinc/55/15/90/521551590.db2.gz VMTJIMAROLDZPN-UHFFFAOYSA-N 1 2 430.282 4.561 50 0 IJAALO CC[C@@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(C)cc2)CC1)c1ccccc1 ZINC000035769056 521821040 /nfs/dbraw/zinc/82/10/40/521821040.db2.gz PFUNKMRFPKCZEX-RUZDIDTESA-N 1 2 442.607 4.835 50 0 IJAALO COc1cc(-c2[nH+]c3cc(C)ccn3c2Nc2ccc3c(c2)OCCO3)cc(OC)c1O ZINC000035606454 521906742 /nfs/dbraw/zinc/90/67/42/521906742.db2.gz GULNQLOHHWZOPX-UHFFFAOYSA-N 1 2 433.464 4.547 50 0 IJAALO COc1cc(CNC(=O)/C=C/c2ccc(-n3cc[nH+]c3)cc2)ccc1OCc1ccccc1 ZINC000012551404 522405740 /nfs/dbraw/zinc/40/57/40/522405740.db2.gz UMRIKPOPJNHLFT-GXDHUFHOSA-N 1 2 439.515 4.790 50 0 IJAALO CC[C@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(C)c2)CC1)c1ccccc1 ZINC000035887764 523762948 /nfs/dbraw/zinc/76/29/48/523762948.db2.gz UWKHMQPVGXCENH-VWLOTQADSA-N 1 2 442.607 4.835 50 0 IJAALO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 ZINC000022467195 523883526 /nfs/dbraw/zinc/88/35/26/523883526.db2.gz QGVCRVKAFNDING-UHFFFAOYSA-N 1 2 448.375 4.848 50 0 IJAALO COc1ccc(F)c(C[N@@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c1 ZINC000012281634 524271815 /nfs/dbraw/zinc/27/18/15/524271815.db2.gz XWRUXVUUXXTFPV-AREMUKBSSA-N 1 2 437.511 4.515 50 0 IJAALO COc1ccc(F)c(C[N@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c1 ZINC000012281634 524271825 /nfs/dbraw/zinc/27/18/25/524271825.db2.gz XWRUXVUUXXTFPV-AREMUKBSSA-N 1 2 437.511 4.515 50 0 IJAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCCOC(C)C)CC2)c1 ZINC000021159971 524492874 /nfs/dbraw/zinc/49/28/74/524492874.db2.gz GWWTXBNGVMQNKJ-UHFFFAOYSA-N 1 2 448.611 4.541 50 0 IJAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=O)c2cccs2)CC1 ZINC000020857498 524560421 /nfs/dbraw/zinc/56/04/21/524560421.db2.gz JYRPPMBVPIGWJP-VGOFRKELSA-N 1 2 441.622 4.500 50 0 IJAALO C[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)[C@H](c1ccccc1)[NH+]1CCN(C)CC1 ZINC000035254130 525233344 /nfs/dbraw/zinc/23/33/44/525233344.db2.gz WRQCPSPDPJFJIU-HFZDXXHNSA-N 1 2 429.564 4.586 50 0 IJAALO COc1ccc([C@H](NC(=O)c2cc3c(s2)-c2ccccc2CC3)c2[nH+]ccn2C)cc1 ZINC000012573379 525369056 /nfs/dbraw/zinc/36/90/56/525369056.db2.gz QJTIFBWHRMYYJI-QFIPXVFZSA-N 1 2 429.545 4.775 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3cccc(F)c3)cc2c1[C@@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805732 525430508 /nfs/dbraw/zinc/43/05/08/525430508.db2.gz NZCAGLCYVGHGGR-RUZDIDTESA-N 1 2 444.510 4.684 50 0 IJAALO Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)Nc4cccc(C(F)(F)F)c4)CC3)cn2)cc1 ZINC000035403693 525907936 /nfs/dbraw/zinc/90/79/36/525907936.db2.gz HMSPKUCKPWTQRH-UHFFFAOYSA-N 1 2 440.469 4.927 50 0 IJAALO Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)Nc4cccc(C(F)(F)F)c4)CC3)cn2)cc1 ZINC000035403693 525907954 /nfs/dbraw/zinc/90/79/54/525907954.db2.gz HMSPKUCKPWTQRH-UHFFFAOYSA-N 1 2 440.469 4.927 50 0 IJAALO Cc1cc(Br)c(NC(=O)C[N@@H+](C)Cc2ccsc2)c(Br)c1 ZINC000012768238 526151903 /nfs/dbraw/zinc/15/19/03/526151903.db2.gz WOVUDXJISPDUET-UHFFFAOYSA-N 1 2 432.181 4.652 50 0 IJAALO Cc1cc(Br)c(NC(=O)C[N@H+](C)Cc2ccsc2)c(Br)c1 ZINC000012768238 526151906 /nfs/dbraw/zinc/15/19/06/526151906.db2.gz WOVUDXJISPDUET-UHFFFAOYSA-N 1 2 432.181 4.652 50 0 IJAALO C[C@@H](c1nnc(SCc2nc(C(C)(C)C)no2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000012537805 526187543 /nfs/dbraw/zinc/18/75/43/526187543.db2.gz MLXLNZHGXHFFCH-HNNXBMFYSA-N 1 2 444.580 4.926 50 0 IJAALO C[C@H](c1nnc(SCc2nc(C(C)(C)C)no2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000012537804 526190300 /nfs/dbraw/zinc/19/03/00/526190300.db2.gz MLXLNZHGXHFFCH-OAHLLOKOSA-N 1 2 444.580 4.926 50 0 IJAALO Fc1ccc(C(c2ccc(F)cc2)[NH+]2CCN(Cc3nnc(-c4ccco4)o3)CC2)cc1 ZINC000022792374 526326149 /nfs/dbraw/zinc/32/61/49/526326149.db2.gz NRIQIPDADORNDG-UHFFFAOYSA-N 1 2 436.462 4.515 50 0 IJAALO Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012390183 526558764 /nfs/dbraw/zinc/55/87/64/526558764.db2.gz ZYGZXGNAWOXEQK-UHFFFAOYSA-N 1 2 433.364 4.783 50 0 IJAALO O=C(NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000022907118 526581152 /nfs/dbraw/zinc/58/11/52/526581152.db2.gz NIFRPQHATNVNLG-HXUWFJFHSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000022907118 526581159 /nfs/dbraw/zinc/58/11/59/526581159.db2.gz NIFRPQHATNVNLG-HXUWFJFHSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000012307023 526741822 /nfs/dbraw/zinc/74/18/22/526741822.db2.gz URFROPYRDASJPL-JOCHJYFZSA-N 1 2 428.536 4.895 50 0 IJAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1cc(Cl)c(Cl)cc1Cl ZINC000022040355 526767897 /nfs/dbraw/zinc/76/78/97/526767897.db2.gz BFOJRMIRBTYYSA-QPJJXVBHSA-N 1 2 438.786 4.916 50 0 IJAALO O=S(=O)(Cc1ccc(Cl)cc1)NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767582 527190057 /nfs/dbraw/zinc/19/00/57/527190057.db2.gz POVOBQGWUSOGLM-QFIPXVFZSA-N 1 2 447.025 4.621 50 0 IJAALO O=S(=O)(Cc1ccc(Cl)cc1)NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767582 527190062 /nfs/dbraw/zinc/19/00/62/527190062.db2.gz POVOBQGWUSOGLM-QFIPXVFZSA-N 1 2 447.025 4.621 50 0 IJAALO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCCC[C@H]3C)cc2c1 ZINC000000893389 555580022 /nfs/dbraw/zinc/58/00/22/555580022.db2.gz PJQPCTCWZSQUFP-HXOBKFHXSA-N 1 2 434.588 4.546 50 0 IJAALO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCCC[C@H]3C)cc2c1 ZINC000000893389 555580025 /nfs/dbraw/zinc/58/00/25/555580025.db2.gz PJQPCTCWZSQUFP-HXOBKFHXSA-N 1 2 434.588 4.546 50 0 IJAALO Cc1ccc(NC(=O)c2coc(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)n2)cc1C ZINC000034678168 555796736 /nfs/dbraw/zinc/79/67/36/555796736.db2.gz XYIYCHFACSFNIZ-UHFFFAOYSA-N 1 2 438.959 4.515 50 0 IJAALO CCCn1c2ccccc2[nH+]c1N1CCC(NC(=O)c2cccc(Br)c2)CC1 ZINC000034907118 555920645 /nfs/dbraw/zinc/92/06/45/555920645.db2.gz MSSZEJLSRXUSGX-UHFFFAOYSA-N 1 2 441.373 4.608 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)CSCc1nc2ccccc2s1)c1ccc(Cl)cc1 ZINC000032772755 556335509 /nfs/dbraw/zinc/33/55/09/556335509.db2.gz IVXJNFJVBRIAHF-FQEVSTJZSA-N 1 2 442.997 4.822 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CCC[C@H](C(=O)c2cccc(OC(C)C)c2)C1 ZINC000011664714 556345133 /nfs/dbraw/zinc/34/51/33/556345133.db2.gz YVTZPXILXWURPB-NRFANRHFSA-N 1 2 433.552 4.644 50 0 IJAALO c1c(CSc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)noc1-c1ccccc1 ZINC000014126173 556373454 /nfs/dbraw/zinc/37/34/54/556373454.db2.gz LEPFMFAWMVMJGV-UHFFFAOYSA-N 1 2 431.565 4.870 50 0 IJAALO CC[C@H](c1nnc(SCc2nc(-c3ccsc3)no2)n1Cc1ccccc1)[NH+](C)C ZINC000014200564 556391094 /nfs/dbraw/zinc/39/10/94/556391094.db2.gz GXAYIBGVJYRBRP-QGZVFWFLSA-N 1 2 440.598 4.743 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccccc1F ZINC000032842316 556427798 /nfs/dbraw/zinc/42/77/98/556427798.db2.gz VXFJHLSSEDZSJL-JOCHJYFZSA-N 1 2 449.507 4.578 50 0 IJAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000032855871 556433296 /nfs/dbraw/zinc/43/32/96/556433296.db2.gz YBYNANXCIMYOOC-UHFFFAOYSA-N 1 2 433.515 4.714 50 0 IJAALO Cc1cc(SCC(=O)NCc2ccccc2Cn2cc[nH+]c2)c(C)cc1Br ZINC000032860077 556446553 /nfs/dbraw/zinc/44/65/53/556446553.db2.gz LOJCNUQIIPYMFX-UHFFFAOYSA-N 1 2 444.398 4.719 50 0 IJAALO CCn1c2ccccc2c2cc(NC(=O)C[N@H+](C)Cc3ccc(OC)c(OC)c3)ccc21 ZINC000013058579 556449827 /nfs/dbraw/zinc/44/98/27/556449827.db2.gz WZFYRPXHLOBJMA-UHFFFAOYSA-N 1 2 431.536 4.902 50 0 IJAALO CCn1c2ccccc2c2cc(NC(=O)C[N@@H+](C)Cc3ccc(OC)c(OC)c3)ccc21 ZINC000013058579 556449830 /nfs/dbraw/zinc/44/98/30/556449830.db2.gz WZFYRPXHLOBJMA-UHFFFAOYSA-N 1 2 431.536 4.902 50 0 IJAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccccc1C(=O)c1ccc(Cl)cc1 ZINC000030217422 556491693 /nfs/dbraw/zinc/49/16/93/556491693.db2.gz NMDHVQAWINYOPQ-UHFFFAOYSA-N 1 2 429.907 4.746 50 0 IJAALO Cc1c([C@H](C)NC(=O)c2ccc(-n3cc[nH+]c3)cc2)cnn1-c1cccc(C(F)(F)F)c1 ZINC000030649251 556500983 /nfs/dbraw/zinc/50/09/83/556500983.db2.gz YDPLLJPEJFQTLL-HNNXBMFYSA-N 1 2 439.441 4.876 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](C)[N@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC2 ZINC000013577158 556526777 /nfs/dbraw/zinc/52/67/77/556526777.db2.gz JLKISVAFSCNBQH-GFCCVEGCSA-N 1 2 442.865 4.934 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC2 ZINC000013577158 556526779 /nfs/dbraw/zinc/52/67/79/556526779.db2.gz JLKISVAFSCNBQH-GFCCVEGCSA-N 1 2 442.865 4.934 50 0 IJAALO C[N@H+](CC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1)Cc1cccc(O)c1 ZINC000072308185 556564668 /nfs/dbraw/zinc/56/46/68/556564668.db2.gz JGQGZTHGYCSAAX-OAQYLSRUSA-N 1 2 429.476 4.541 50 0 IJAALO C[N@@H+](CC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1)Cc1cccc(O)c1 ZINC000072308185 556564671 /nfs/dbraw/zinc/56/46/71/556564671.db2.gz JGQGZTHGYCSAAX-OAQYLSRUSA-N 1 2 429.476 4.541 50 0 IJAALO COc1ccc2c(c1OC)[C@@H](Cc1ccccc1)[N@H+]1CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000036372338 556597535 /nfs/dbraw/zinc/59/75/35/556597535.db2.gz SKWMDAJIQZJZKL-FCHUYYIVSA-N 1 2 429.516 4.872 50 0 IJAALO COc1ccc2c(c1OC)[C@@H](Cc1ccccc1)[N@@H+]1CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000036372338 556597537 /nfs/dbraw/zinc/59/75/37/556597537.db2.gz SKWMDAJIQZJZKL-FCHUYYIVSA-N 1 2 429.516 4.872 50 0 IJAALO CCOc1ccc(-c2cc(C(=O)NCCCn3cc[nH+]c3)c3cc(Cl)ccc3n2)cc1 ZINC000016392273 556604542 /nfs/dbraw/zinc/60/45/42/556604542.db2.gz FLWAJMJYIPAQFM-UHFFFAOYSA-N 1 2 434.927 4.971 50 0 IJAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ccc(F)cc2)CC1 ZINC000072328441 556725893 /nfs/dbraw/zinc/72/58/93/556725893.db2.gz PXQMTKYETPNDEX-UHFFFAOYSA-N 1 2 440.950 4.836 50 0 IJAALO COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000033040220 556731918 /nfs/dbraw/zinc/73/19/18/556731918.db2.gz TXNBPJKUKNZQBR-RUZDIDTESA-N 1 2 433.527 4.645 50 0 IJAALO O=C(c1c[nH+]c2ccccc2c1Nc1ccccc1Br)N1CCSCC1 ZINC000064471870 556824465 /nfs/dbraw/zinc/82/44/65/556824465.db2.gz SCZNEUBAFHULGI-UHFFFAOYSA-N 1 2 428.355 4.930 50 0 IJAALO Cc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(F)cc5)CC4)c3c2)o1 ZINC000064667891 556826528 /nfs/dbraw/zinc/82/65/28/556826528.db2.gz VEGKFHUYBUIMJS-UHFFFAOYSA-N 1 2 444.510 4.532 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4cccc(C)c4C)CC3)cc(C)[nH+]2)cc1 ZINC000064800281 556827211 /nfs/dbraw/zinc/82/72/11/556827211.db2.gz RQROZOXNBFRKEM-UHFFFAOYSA-N 1 2 430.556 4.808 50 0 IJAALO O=C(NCc1ccccc1F)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002513 556830909 /nfs/dbraw/zinc/83/09/09/556830909.db2.gz OFWJJIMGVSSZGM-UHFFFAOYSA-N 1 2 440.522 4.631 50 0 IJAALO Fc1cccc(C[NH+]2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)c1 ZINC000019637130 556835813 /nfs/dbraw/zinc/83/58/13/556835813.db2.gz HLJWCJYRMRUCCP-UHFFFAOYSA-N 1 2 442.785 4.756 50 0 IJAALO O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1[NH2+]Cc1ccco1)c1ccc(Cl)cc1 ZINC000019811066 556919143 /nfs/dbraw/zinc/91/91/43/556919143.db2.gz YNYGNSFWRFHYGN-PKTZIBPZSA-N 1 2 438.936 4.950 50 0 IJAALO Cc1ccc2oc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc(=O)c2c1 ZINC000019897784 556940861 /nfs/dbraw/zinc/94/08/61/556940861.db2.gz APSLDQXSOFIQHH-UHFFFAOYSA-N 1 2 438.527 4.649 50 0 IJAALO COc1ccccc1OCCn1c2ccccc2n(CCOc2ccc(Cl)cc2)c1=[NH2+] ZINC000019900362 556942041 /nfs/dbraw/zinc/94/20/41/556942041.db2.gz FZNHTSLBPGAQDV-UHFFFAOYSA-N 1 2 437.927 4.742 50 0 IJAALO [NH2+]=c1n(Cc2ccccc2)c2ccccc2n1C[C@@H](O)COc1ccc(Cl)cc1Cl ZINC000020064444 556978216 /nfs/dbraw/zinc/97/82/16/556978216.db2.gz KZAVXUAAYVFCBN-GOSISDBHSA-N 1 2 442.346 4.717 50 0 IJAALO NC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153897 557028798 /nfs/dbraw/zinc/02/87/98/557028798.db2.gz BEVPSUCGOXHXQA-UHFFFAOYSA-N 1 2 445.588 4.536 50 0 IJAALO NC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153897 557028800 /nfs/dbraw/zinc/02/88/00/557028800.db2.gz BEVPSUCGOXHXQA-UHFFFAOYSA-N 1 2 445.588 4.536 50 0 IJAALO COc1ccc(Cn2ccc3c2cc[nH+]c3SCC(=O)Nc2cccc(OC)c2)cc1 ZINC000033298434 557074299 /nfs/dbraw/zinc/07/42/99/557074299.db2.gz HBQPEQDYRBECHL-UHFFFAOYSA-N 1 2 433.533 4.833 50 0 IJAALO O=c1nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]c2c(-c3cccc(Cl)c3)csc21 ZINC000048988960 557083089 /nfs/dbraw/zinc/08/30/89/557083089.db2.gz WUWGJSBZAGCBAT-UHFFFAOYSA-N 1 2 436.968 4.627 50 0 IJAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@@H](Sc1ccccc1)c1ccccc1 ZINC000023907655 557124354 /nfs/dbraw/zinc/12/43/54/557124354.db2.gz LRDKBPDDIXAPMO-VWLOTQADSA-N 1 2 432.589 4.669 50 0 IJAALO Fc1ccc(C(c2ccc(F)cc2)[NH+]2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 ZINC000024054862 557134525 /nfs/dbraw/zinc/13/45/25/557134525.db2.gz DHYJJEIGQVAHGS-UHFFFAOYSA-N 1 2 434.412 4.685 50 0 IJAALO O=C(Nc1cccc(Cn2cc[nH+]c2)c1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000025175160 557198648 /nfs/dbraw/zinc/19/86/48/557198648.db2.gz GWEOXNZBEWCHND-UHFFFAOYSA-N 1 2 444.560 4.749 50 0 IJAALO COc1ccc([C@H]2C3=C([NH+]=C4N=CNN42)c2cc(OC)ccc2O[C@@H]3c2ccccc2)cc1 ZINC000025783822 557226175 /nfs/dbraw/zinc/22/61/75/557226175.db2.gz MGVISGQXIVLQPB-LOSJGSFVSA-N 1 2 438.487 4.508 50 0 IJAALO COc1ccc(OCc2noc(C[N@H+]3Cc4ccccc4[C@H](c4ccccc4)C3)n2)cc1 ZINC000026103228 557234600 /nfs/dbraw/zinc/23/46/00/557234600.db2.gz PDYQJXAZBFECHQ-DEOSSOPVSA-N 1 2 427.504 4.805 50 0 IJAALO COc1ccc(OCc2noc(C[N@@H+]3Cc4ccccc4[C@H](c4ccccc4)C3)n2)cc1 ZINC000026103228 557234605 /nfs/dbraw/zinc/23/46/05/557234605.db2.gz PDYQJXAZBFECHQ-DEOSSOPVSA-N 1 2 427.504 4.805 50 0 IJAALO COc1cccc(CC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023326604 557312499 /nfs/dbraw/zinc/31/24/99/557312499.db2.gz JPNCMUNFUMJBQK-SANMLTNESA-N 1 2 434.967 4.825 50 0 IJAALO O=C(c1ccc(Cl)nc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023327217 557312715 /nfs/dbraw/zinc/31/27/15/557312715.db2.gz PKTZBJUUFXYVFL-JOCHJYFZSA-N 1 2 426.347 4.936 50 0 IJAALO C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1nc(C[N@@H+]2CCC[C@@H](C)C2)cs1 ZINC000103974024 557446493 /nfs/dbraw/zinc/44/64/93/557446493.db2.gz BZTHQELGQGOTPY-KGLIPLIRSA-N 1 2 438.391 4.544 50 0 IJAALO C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1nc(C[N@H+]2CCC[C@@H](C)C2)cs1 ZINC000103974024 557446495 /nfs/dbraw/zinc/44/64/95/557446495.db2.gz BZTHQELGQGOTPY-KGLIPLIRSA-N 1 2 438.391 4.544 50 0 IJAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000104966196 557469789 /nfs/dbraw/zinc/46/97/89/557469789.db2.gz DLWIZGRCPNFWCP-QPPBQGQZSA-N 1 2 447.579 4.964 50 0 IJAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000104966196 557469793 /nfs/dbraw/zinc/46/97/93/557469793.db2.gz DLWIZGRCPNFWCP-QPPBQGQZSA-N 1 2 447.579 4.964 50 0 IJAALO O=C(Cn1c2ccccc2nc1N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1 ZINC000023508294 563027178 /nfs/dbraw/zinc/02/71/78/563027178.db2.gz OKFKHUSURYSPGT-FMIVXFBMSA-N 1 2 436.559 4.755 50 0 IJAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000025665908 568774510 /nfs/dbraw/zinc/77/45/10/568774510.db2.gz UIXKDRYGPGZXLC-UHFFFAOYSA-N 1 2 439.544 4.776 50 0 IJAALO Cc1cc(C)n(CC2CC[NH+](CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)n1 ZINC000090560604 568887768 /nfs/dbraw/zinc/88/77/68/568887768.db2.gz GOWOSWVIZPBVFN-UHFFFAOYSA-N 1 2 428.886 4.523 50 0 IJAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cccc(C=Cc4ccccn4)c1)[N@H+](C)CC3)OCO2 ZINC000020310967 568930742 /nfs/dbraw/zinc/93/07/42/568930742.db2.gz QFGJBGZVVRNWQO-DGSRBQDKSA-N 1 2 442.515 4.791 50 0 biogenic IJAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cccc(C=Cc4ccccn4)c1)[N@@H+](C)CC3)OCO2 ZINC000020310967 568930744 /nfs/dbraw/zinc/93/07/44/568930744.db2.gz QFGJBGZVVRNWQO-DGSRBQDKSA-N 1 2 442.515 4.791 50 0 biogenic IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)cc(C)[nH+]2)cc1 ZINC000064800265 568961265 /nfs/dbraw/zinc/96/12/65/568961265.db2.gz WIXHSDVDHGIZRP-UHFFFAOYSA-N 1 2 436.947 4.845 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)cc(C)[nH+]2)cc1 ZINC000064799974 568961269 /nfs/dbraw/zinc/96/12/69/568961269.db2.gz ZPZWVUSXKVEITL-UHFFFAOYSA-N 1 2 439.922 4.592 50 0 IJAALO Cc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NN1C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000036344861 569080390 /nfs/dbraw/zinc/08/03/90/569080390.db2.gz GAQLTDGAMPMJFK-SANMLTNESA-N 1 2 427.523 4.870 50 0 IJAALO Cc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NN1C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000036344861 569080391 /nfs/dbraw/zinc/08/03/91/569080391.db2.gz GAQLTDGAMPMJFK-SANMLTNESA-N 1 2 427.523 4.870 50 0 IJAALO CCOC(=O)C1CCN(C(=O)c2ccc(-c3ccc(N4CCCCCC4)[nH+]c3)cc2)CC1 ZINC000065178255 569114361 /nfs/dbraw/zinc/11/43/61/569114361.db2.gz XGQIGMAMRIGMRQ-UHFFFAOYSA-N 1 2 435.568 4.544 50 0 IJAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)N(CC(F)F)C[C@H]4CCC=CO4)c3)cn2c1 ZINC000170600582 569142800 /nfs/dbraw/zinc/14/28/00/569142800.db2.gz CTGOJAATXGNEDI-OAQYLSRUSA-N 1 2 441.478 4.622 50 0 IJAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n(CCC(=O)NCCc3ccccn3)c2cc1C ZINC000037397011 569193214 /nfs/dbraw/zinc/19/32/14/569193214.db2.gz NIPAJRQUHQDHRL-UHFFFAOYSA-N 1 2 430.527 4.527 50 0 IJAALO COCCC[N@@H+]1Cc2cccc(NS(=O)(=O)c3csc4ccc(Cl)cc34)c2C1 ZINC000096013482 569380274 /nfs/dbraw/zinc/38/02/74/569380274.db2.gz XUMJHTXOORFKIF-UHFFFAOYSA-N 1 2 436.986 4.708 50 0 IJAALO COCCC[N@H+]1Cc2cccc(NS(=O)(=O)c3csc4ccc(Cl)cc34)c2C1 ZINC000096013482 569380276 /nfs/dbraw/zinc/38/02/76/569380276.db2.gz XUMJHTXOORFKIF-UHFFFAOYSA-N 1 2 436.986 4.708 50 0 IJAALO CC[C@@H](C)c1nc(N2CCN(C(=O)NC(C)C)CC2)c(Cc2cc(C)ccc2C)c(C)[nH+]1 ZINC000096316785 569392856 /nfs/dbraw/zinc/39/28/56/569392856.db2.gz GUYSVJDGVIFTDA-LJQANCHMSA-N 1 2 437.632 4.746 50 0 IJAALO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc(F)cc1 ZINC000096316781 569392926 /nfs/dbraw/zinc/39/29/26/569392926.db2.gz UAHIMUJOJVKCQF-SFHVURJKSA-N 1 2 441.595 4.522 50 0 IJAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000096317612 569393493 /nfs/dbraw/zinc/39/34/93/569393493.db2.gz GNWUIEDYABWYCF-UHFFFAOYSA-N 1 2 436.644 4.831 50 0 IJAALO Cc1nc(N2CCN(C(=O)C3CCC3)CC2)c(Cc2c(F)cccc2Cl)c(C(C)C)[nH+]1 ZINC000096317869 569393662 /nfs/dbraw/zinc/39/36/62/569393662.db2.gz SJPQPKHAFIFKTC-UHFFFAOYSA-N 1 2 444.982 4.740 50 0 IJAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@H+](C)CC(=O)Nc1cc(C(C)(C)C)no1 ZINC000028730312 569419370 /nfs/dbraw/zinc/41/93/70/569419370.db2.gz JVNQFBNEWSLNEO-UHFFFAOYSA-N 1 2 443.979 4.558 50 0 IJAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@@H+](C)CC(=O)Nc1cc(C(C)(C)C)no1 ZINC000028730312 569419372 /nfs/dbraw/zinc/41/93/72/569419372.db2.gz JVNQFBNEWSLNEO-UHFFFAOYSA-N 1 2 443.979 4.558 50 0 IJAALO Cc1ccc(Cl)cc1N1CC[NH+](Cc2nnc(-c3cccc(Br)c3)o2)CC1 ZINC000058024103 569445473 /nfs/dbraw/zinc/44/54/73/569445473.db2.gz AYUOTHYBRDEQTE-UHFFFAOYSA-N 1 2 447.764 4.783 50 0 IJAALO O=C(c1c[nH+]c2ccc(F)cc2c1N1CCN(c2cccc(Cl)c2)CC1)N1CCCC1 ZINC000067287998 569467351 /nfs/dbraw/zinc/46/73/51/569467351.db2.gz MTRIPGPOXUUJSU-UHFFFAOYSA-N 1 2 438.934 4.590 50 0 IJAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1cccc(C(F)(F)F)c1)N1CCOCC1 ZINC000067288394 569467437 /nfs/dbraw/zinc/46/74/37/569467437.db2.gz RBAHCRSRFBFAJZ-UHFFFAOYSA-N 1 2 449.860 4.992 50 0 IJAALO COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(OCc3cn4cccc(C)c4[nH+]3)cc2)c1 ZINC000008725268 569472169 /nfs/dbraw/zinc/47/21/69/569472169.db2.gz OYXPTZFIZXYMLX-SFHVURJKSA-N 1 2 445.519 4.730 50 0 IJAALO Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N[C@H](c1[nH+]ccn1C)c1ccc(F)cc1 ZINC000008826121 569477489 /nfs/dbraw/zinc/47/74/89/569477489.db2.gz YOAWLQJVQAAAHX-FQEVSTJZSA-N 1 2 429.561 4.541 50 0 IJAALO CC[N@H+](CCCN1C(=O)CS[C@H]1c1ccc(OC(F)F)c(OC)c1)c1ccccc1 ZINC000008826307 569477564 /nfs/dbraw/zinc/47/75/64/569477564.db2.gz DOWKZEFPPFBZBG-NRFANRHFSA-N 1 2 436.524 4.787 50 0 IJAALO CC[N@@H+](CCCN1C(=O)CS[C@H]1c1ccc(OC(F)F)c(OC)c1)c1ccccc1 ZINC000008826307 569477565 /nfs/dbraw/zinc/47/75/65/569477565.db2.gz DOWKZEFPPFBZBG-NRFANRHFSA-N 1 2 436.524 4.787 50 0 IJAALO CCOC(=O)N1CC[NH+](CCO[C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000039476244 569481679 /nfs/dbraw/zinc/48/16/79/569481679.db2.gz QSKVQHJTXGBYJR-FQEVSTJZSA-N 1 2 447.000 4.879 50 0 IJAALO O=C(NCc1cc[nH+]c(N2CCCC2)c1)c1ccccc1CSc1nc2ccccc2[nH]1 ZINC000040052557 569484531 /nfs/dbraw/zinc/48/45/31/569484531.db2.gz QLDBJUSCKNHPRW-UHFFFAOYSA-N 1 2 443.576 4.780 50 0 IJAALO O=C(c1ccoc1)N1CC[NH+](Cc2ccc(-c3ccc(Br)cc3)s2)CC1 ZINC000040074129 569486193 /nfs/dbraw/zinc/48/61/93/569486193.db2.gz UKZTWGKHNYTINT-UHFFFAOYSA-N 1 2 431.355 4.729 50 0 IJAALO CC(C)Cc1noc(C[NH+]2CCC([C@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)n1 ZINC000069877826 569522597 /nfs/dbraw/zinc/52/25/97/569522597.db2.gz HXSINJVSKYANPW-JOCHJYFZSA-N 1 2 439.604 4.957 50 0 IJAALO COc1ccc(-n2c(SCc3cn4ccccc4n3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009464286 569537668 /nfs/dbraw/zinc/53/76/68/569537668.db2.gz LWZJCKRYXXJVIU-SFHVURJKSA-N 1 2 448.596 4.763 50 0 IJAALO COc1ccc(C[N@H+](C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 ZINC000009476727 569539087 /nfs/dbraw/zinc/53/90/87/569539087.db2.gz MWRUHBBKUMXXML-IBGZPJMESA-N 1 2 425.579 4.628 50 0 IJAALO COc1ccc(C[N@@H+](C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 ZINC000009476727 569539088 /nfs/dbraw/zinc/53/90/88/569539088.db2.gz MWRUHBBKUMXXML-IBGZPJMESA-N 1 2 425.579 4.628 50 0 IJAALO CCOc1ccc(/N=c2\scc(-c3ccc(F)cc3)n2CCC[NH+]2CCOCC2)cc1 ZINC000009500545 569541569 /nfs/dbraw/zinc/54/15/69/569541569.db2.gz NOMKTHGDECWRDO-LCUIJRPUSA-N 1 2 441.572 4.709 50 0 IJAALO Cc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)cc1Cl ZINC000009517660 569543676 /nfs/dbraw/zinc/54/36/76/569543676.db2.gz WYCCNPKKWLSVDO-UHFFFAOYSA-N 1 2 427.892 4.647 50 0 IJAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000009817458 569569250 /nfs/dbraw/zinc/56/92/50/569569250.db2.gz GODWHZPTRIOENG-NRFANRHFSA-N 1 2 448.592 4.744 50 0 IJAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)Nc1ccccc1C(=O)NC1CCCC1 ZINC000009817458 569569251 /nfs/dbraw/zinc/56/92/51/569569251.db2.gz GODWHZPTRIOENG-NRFANRHFSA-N 1 2 448.592 4.744 50 0 IJAALO Cc1ccc(-c2noc(CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(F)cc3)n2)cc1 ZINC000010037312 569577430 /nfs/dbraw/zinc/57/74/30/569577430.db2.gz ZIBUEFJRVDZOFO-OAHLLOKOSA-N 1 2 438.532 4.680 50 0 IJAALO COc1cccc(C(=O)N(CCCn2cc[nH+]c2)c2nc3c(cccc3C)s2)c1OC ZINC000010381537 569581598 /nfs/dbraw/zinc/58/15/98/569581598.db2.gz OQMCEBGQMOVXPO-UHFFFAOYSA-N 1 2 436.537 4.556 50 0 IJAALO O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000003335639 132264052 /nfs/dbraw/zinc/26/40/52/132264052.db2.gz AQEIIHVFPGUTQY-UHFFFAOYSA-N 1 2 434.952 4.974 50 0 IJAALO FC(F)(F)c1cccc(N2CC[NH+](Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)c1 ZINC000013330930 132346514 /nfs/dbraw/zinc/34/65/14/132346514.db2.gz WPXSTPYDVNEEHY-UHFFFAOYSA-N 1 2 447.482 4.880 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1ccccc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042927 523037315 /nfs/dbraw/zinc/03/73/15/523037315.db2.gz GOMBNLNWBWBRCS-HFJWLAOPSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042927 523037329 /nfs/dbraw/zinc/03/73/29/523037329.db2.gz GOMBNLNWBWBRCS-HFJWLAOPSA-N 1 2 448.538 4.761 50 0 IJAALO COc1ccc(-c2nc(CN3CC[NH+](Cc4cccc(C(F)(F)F)c4)CC3)co2)cc1 ZINC000022930297 523202714 /nfs/dbraw/zinc/20/27/14/523202714.db2.gz WBWBBCQAQAYNPM-UHFFFAOYSA-N 1 2 431.458 4.687 50 0 IJAALO COc1ccc(-c2nnc([C@H](C)[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)o2)cc1 ZINC000023701629 523267439 /nfs/dbraw/zinc/26/74/39/523267439.db2.gz IICHKFJOVKSBSR-HNNXBMFYSA-N 1 2 432.446 4.647 50 0 IJAALO CCc1ccc(NC(=O)C2CCN(c3cc(C)c4cc(NC(C)=O)ccc4[nH+]3)CC2)cc1 ZINC000021704116 523970126 /nfs/dbraw/zinc/97/01/26/523970126.db2.gz IOPMNUBLKPAXGC-UHFFFAOYSA-N 1 2 430.552 4.919 50 0 IJAALO CN1CCc2c3ccccc3[nH]c2[C@@H]1CC(=O)C[C@@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000020758165 523997274 /nfs/dbraw/zinc/99/72/74/523997274.db2.gz STCPBUYCVAARLB-PLQXJYEYSA-N 1 2 426.564 4.757 50 0 biogenic IJAALO CN1CCc2c3ccccc3[nH]c2[C@@H]1CC(=O)C[C@@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000020758165 523997276 /nfs/dbraw/zinc/99/72/76/523997276.db2.gz STCPBUYCVAARLB-PLQXJYEYSA-N 1 2 426.564 4.757 50 0 biogenic IJAALO CN1CCc2c3ccccc3[nH]c2[C@H]1CC(=O)C[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000020758165 523997284 /nfs/dbraw/zinc/99/72/84/523997284.db2.gz STCPBUYCVAARLB-PLQXJYEYSA-N 1 2 426.564 4.757 50 0 biogenic IJAALO CN1CCc2c3ccccc3[nH]c2[C@H]1CC(=O)C[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000020758165 523997289 /nfs/dbraw/zinc/99/72/89/523997289.db2.gz STCPBUYCVAARLB-PLQXJYEYSA-N 1 2 426.564 4.757 50 0 biogenic IJAALO COc1ccc(C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cc1O ZINC000012209630 524025282 /nfs/dbraw/zinc/02/52/82/524025282.db2.gz UZKGTIIREKVNHU-OAQYLSRUSA-N 1 2 433.508 4.581 50 0 IJAALO COc1ccc(C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cc1O ZINC000012209630 524025287 /nfs/dbraw/zinc/02/52/87/524025287.db2.gz UZKGTIIREKVNHU-OAQYLSRUSA-N 1 2 433.508 4.581 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@@H+]4CCC[C@@H](OCc5cccnc5)C4)n3)CCCC2)cc1 ZINC000012305128 524227559 /nfs/dbraw/zinc/22/75/59/524227559.db2.gz NABNLOOHRAGDMD-HSZRJFAPSA-N 1 2 432.568 4.814 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@H+]4CCC[C@@H](OCc5cccnc5)C4)n3)CCCC2)cc1 ZINC000012305128 524227583 /nfs/dbraw/zinc/22/75/83/524227583.db2.gz NABNLOOHRAGDMD-HSZRJFAPSA-N 1 2 432.568 4.814 50 0 IJAALO Cc1ccc(C2(c3noc(C[NH+]4CCC(OCc5cccnc5)CC4)n3)CCCC2)cc1 ZINC000012307059 524229309 /nfs/dbraw/zinc/22/93/09/524229309.db2.gz SSGJKZXSKHETAJ-UHFFFAOYSA-N 1 2 432.568 4.814 50 0 IJAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccccc3)CC2)c1 ZINC000021159820 524493473 /nfs/dbraw/zinc/49/34/73/524493473.db2.gz NVXNWOHFEHICOX-UHFFFAOYSA-N 1 2 438.575 4.926 50 0 IJAALO COc1ccc(NC(=O)[C@@H]([NH2+]Cc2nc3ccccc3n2C)c2ccccc2)cc1Cl ZINC000012551277 524587939 /nfs/dbraw/zinc/58/79/39/524587939.db2.gz CUZYYGLWBUJFCS-QHCPKHFHSA-N 1 2 434.927 4.705 50 0 IJAALO COc1ccc(NC(=O)[C@H]2CCC[N@H+](Cc3noc(-c4ccc(C)cc4)n3)C2)cc1Cl ZINC000021724893 524612729 /nfs/dbraw/zinc/61/27/29/524612729.db2.gz IDWLRNGWSYTKIF-KRWDZBQOSA-N 1 2 440.931 4.558 50 0 IJAALO COc1ccc(NC(=O)[C@H]2CCC[N@@H+](Cc3noc(-c4ccc(C)cc4)n3)C2)cc1Cl ZINC000021724893 524612736 /nfs/dbraw/zinc/61/27/36/524612736.db2.gz IDWLRNGWSYTKIF-KRWDZBQOSA-N 1 2 440.931 4.558 50 0 IJAALO Cc1ccc(N(C)C(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1C ZINC000035403583 524879848 /nfs/dbraw/zinc/87/98/48/524879848.db2.gz DNFCTCIZVKZRAF-UHFFFAOYSA-N 1 2 428.580 4.858 50 0 IJAALO Cc1ccc(N(C)C(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1C ZINC000035403583 524879861 /nfs/dbraw/zinc/87/98/61/524879861.db2.gz DNFCTCIZVKZRAF-UHFFFAOYSA-N 1 2 428.580 4.858 50 0 IJAALO Cc1cc(Cn2c(C[NH+]3CCC(C)CC3)nc3scc(-c4cccs4)c3c2=O)on1 ZINC000012613916 524923308 /nfs/dbraw/zinc/92/33/08/524923308.db2.gz INVQNBGPZSFIHI-UHFFFAOYSA-N 1 2 440.594 4.763 50 0 IJAALO C[C@@H](NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012589786 525335227 /nfs/dbraw/zinc/33/52/27/525335227.db2.gz JHKJFGSTHGZPJD-CJAUYULYSA-N 1 2 437.499 4.818 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3C)cc2c1[C@@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805833 525430623 /nfs/dbraw/zinc/43/06/23/525430623.db2.gz FVPABUBGQCVENP-AREMUKBSSA-N 1 2 440.547 4.854 50 0 IJAALO Cc1cccn2cc(COc3ccc(C(=O)Nc4ccccc4N4CCCC4=O)cc3)[nH+]c12 ZINC000022748393 525474499 /nfs/dbraw/zinc/47/44/99/525474499.db2.gz ILQBBMBAWJUUEW-UHFFFAOYSA-N 1 2 440.503 4.601 50 0 IJAALO Cc1ccc(-c2noc([C@H](C)[NH+]3CCN(c4ncnc5cc(Cl)ccc54)CC3)n2)cc1 ZINC000012855483 525887041 /nfs/dbraw/zinc/88/70/41/525887041.db2.gz MPIXYLSQIOPLQM-INIZCTEOSA-N 1 2 434.931 4.525 50 0 IJAALO COc1cccc(NC(=O)N(CCC[NH+]2CCOCC2)[C@H](C)c2cc3ccccc3o2)c1 ZINC000020729614 526185873 /nfs/dbraw/zinc/18/58/73/526185873.db2.gz BLONSSWFVGOJME-LJQANCHMSA-N 1 2 437.540 4.759 50 0 IJAALO C[C@H]1CCCN(C(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)C1 ZINC000021162770 526264134 /nfs/dbraw/zinc/26/41/34/526264134.db2.gz OJEQHEKZAPERQZ-IBGZPJMESA-N 1 2 434.559 4.699 50 0 IJAALO Fc1ccc(-c2nnc(SCc3[nH+]ccn3Cc3ccccc3)n2C[C@@H]2CCCO2)cc1 ZINC000040067262 526318507 /nfs/dbraw/zinc/31/85/07/526318507.db2.gz PUOBLDZTCKFGIF-NRFANRHFSA-N 1 2 449.555 4.800 50 0 IJAALO S=c1[nH]c(-c2ccc(Cl)cc2)nn1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022918075 526386433 /nfs/dbraw/zinc/38/64/33/526386433.db2.gz YAPHPRZWKXLLJP-UHFFFAOYSA-N 1 2 434.396 4.690 50 0 IJAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccccc1Oc1ccccc1 ZINC000022773713 526767501 /nfs/dbraw/zinc/76/75/01/526767501.db2.gz XTCWXCVHLLWRCY-FMIVXFBMSA-N 1 2 427.548 4.748 50 0 IJAALO Cn1c(=S)n(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1-c1ccc(Cl)cc1 ZINC000022918062 527040611 /nfs/dbraw/zinc/04/06/11/527040611.db2.gz LXCJUCUPCPQDLC-UHFFFAOYSA-N 1 2 448.423 4.700 50 0 IJAALO O=C(Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000020942457 527094283 /nfs/dbraw/zinc/09/42/83/527094283.db2.gz FOMLWYIELBEWOB-UHFFFAOYSA-N 1 2 439.515 4.643 50 0 IJAALO Cn1c2ccccc2c(C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c1-c1ccccc1 ZINC000035529649 527109644 /nfs/dbraw/zinc/10/96/44/527109644.db2.gz RPAVSQBQZUZGIL-UHFFFAOYSA-N 1 2 427.523 4.989 50 0 IJAALO O=C(Cc1c2ccccc2[nH]c1Sc1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033275341 527199640 /nfs/dbraw/zinc/19/96/40/527199640.db2.gz SHTMDOUAANZAGG-UHFFFAOYSA-N 1 2 428.561 4.605 50 0 IJAALO Cn1cc[nH+]c1CN(C(=O)CCc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1 ZINC000035843351 527430026 /nfs/dbraw/zinc/43/00/26/527430026.db2.gz YBXJIUIIKHRASB-UHFFFAOYSA-N 1 2 439.515 4.982 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1)c1cccc(F)c1 ZINC000012604025 527452234 /nfs/dbraw/zinc/45/22/34/527452234.db2.gz SUJKNAIRZZLGMT-FQEVSTJZSA-N 1 2 440.931 4.784 50 0 IJAALO CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@H](c2ccccc2)n2c3ccccc3[nH+]c2N1 ZINC000010060185 535218927 /nfs/dbraw/zinc/21/89/27/535218927.db2.gz FTZGBFQVEWGCTA-SANMLTNESA-N 1 2 449.558 4.674 50 0 IJAALO CCCC[C@@H](CC)C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2F)CC1 ZINC000006705345 535346674 /nfs/dbraw/zinc/34/66/74/535346674.db2.gz PXIRENKUBMSVLQ-HXUWFJFHSA-N 1 2 426.580 4.688 50 0 IJAALO Cc1c(Cl)cccc1NC(=O)CSc1[nH+]cnc2c1cnn2CCc1ccccc1 ZINC000000646852 555521361 /nfs/dbraw/zinc/52/13/61/555521361.db2.gz BWFZIVSAGMBMPX-UHFFFAOYSA-N 1 2 437.956 4.762 50 0 IJAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4)cc3n2)cc1 ZINC000001063067 555616974 /nfs/dbraw/zinc/61/69/74/555616974.db2.gz OCUMWHOVWZZUKA-UHFFFAOYSA-N 1 2 429.524 4.593 50 0 IJAALO Cc1cccc(CNC(=O)c2cccc(C[NH+]3CCN(c4ccccc4Cl)CC3)c2)c1 ZINC000034684437 555819766 /nfs/dbraw/zinc/81/97/66/555819766.db2.gz DGCURNWPPCGZPI-UHFFFAOYSA-N 1 2 433.983 4.901 50 0 IJAALO COc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2cccs2)CC3)c1 ZINC000034755566 555900391 /nfs/dbraw/zinc/90/03/91/555900391.db2.gz JWGYHHJMNSHPNO-UHFFFAOYSA-N 1 2 436.581 4.888 50 0 IJAALO COc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2cccs2)CC3)c1 ZINC000034755566 555900394 /nfs/dbraw/zinc/90/03/94/555900394.db2.gz JWGYHHJMNSHPNO-UHFFFAOYSA-N 1 2 436.581 4.888 50 0 IJAALO O=C(NCCc1ccccn1)[C@@H]1CCCN(c2[nH+]c3ccccc3n2C2CCCCC2)C1 ZINC000034900829 555929300 /nfs/dbraw/zinc/92/93/00/555929300.db2.gz FBXPJVYWBMUREX-HXUWFJFHSA-N 1 2 431.584 4.512 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NC3CCCCC3)n2n1 ZINC000006739398 556102623 /nfs/dbraw/zinc/10/26/23/556102623.db2.gz TVLJBPGKGJUWEQ-UHFFFAOYSA-N 1 2 425.540 4.923 50 0 IJAALO COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)c(OC)c1 ZINC000009288232 556272410 /nfs/dbraw/zinc/27/24/10/556272410.db2.gz MDKYJADJRDEDQX-XMMPIXPASA-N 1 2 440.503 4.981 50 0 IJAALO O=C(CCc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2c(F)ccc(F)c2F)CC1 ZINC000011767376 556349592 /nfs/dbraw/zinc/34/95/92/556349592.db2.gz HBGGRVVOLYSKJX-UHFFFAOYSA-N 1 2 442.485 4.709 50 0 IJAALO C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000032795082 556356004 /nfs/dbraw/zinc/35/60/04/556356004.db2.gz CXLJLUOHFBVHHQ-INIZCTEOSA-N 1 2 436.383 4.728 50 0 IJAALO CCc1ccccc1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 ZINC000012986914 556427368 /nfs/dbraw/zinc/42/73/68/556427368.db2.gz TYCNMFKFBJWPCO-MHZLTWQESA-N 1 2 430.548 4.852 50 0 IJAALO CCc1ccccc1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 ZINC000012986914 556427373 /nfs/dbraw/zinc/42/73/73/556427373.db2.gz TYCNMFKFBJWPCO-MHZLTWQESA-N 1 2 430.548 4.852 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1c(C)cccc1C)CC2 ZINC000012989448 556428228 /nfs/dbraw/zinc/42/82/28/556428228.db2.gz XXNYTYCWHSDGKE-VWLOTQADSA-N 1 2 436.577 4.968 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1c(C)cccc1C)CC2 ZINC000012989448 556428230 /nfs/dbraw/zinc/42/82/30/556428230.db2.gz XXNYTYCWHSDGKE-VWLOTQADSA-N 1 2 436.577 4.968 50 0 IJAALO Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1nc2c(s1)C[N@H+](C)CC2 ZINC000027989201 556439368 /nfs/dbraw/zinc/43/93/68/556439368.db2.gz UDGSRSHVYOWTGM-UHFFFAOYSA-N 1 2 438.500 4.834 50 0 IJAALO Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Nc1nc2c(s1)C[N@@H+](C)CC2 ZINC000027989201 556439369 /nfs/dbraw/zinc/43/93/69/556439369.db2.gz UDGSRSHVYOWTGM-UHFFFAOYSA-N 1 2 438.500 4.834 50 0 IJAALO C[N@@H+](Cc1nc(C(c2ccccc2)c2ccccc2)no1)C[C@@H]1COc2ccccc2O1 ZINC000014980900 556470509 /nfs/dbraw/zinc/47/05/09/556470509.db2.gz GLAPRSNXGLWSDU-OAQYLSRUSA-N 1 2 427.504 4.522 50 0 IJAALO C[N@H+](Cc1nc(C(c2ccccc2)c2ccccc2)no1)C[C@@H]1COc2ccccc2O1 ZINC000014980900 556470513 /nfs/dbraw/zinc/47/05/13/556470513.db2.gz GLAPRSNXGLWSDU-OAQYLSRUSA-N 1 2 427.504 4.522 50 0 IJAALO O=C1c2cccc(N3CC[NH+](C/C=C/c4ccco4)CC3)c2C(=O)N1c1cccc(Cl)c1 ZINC000015070020 556495094 /nfs/dbraw/zinc/49/50/94/556495094.db2.gz KSZUJGMTPXBGQB-XVNBXDOJSA-N 1 2 447.922 4.569 50 0 IJAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)C1(c2ccc(Br)cc2)CCCC1 ZINC000015109317 556504625 /nfs/dbraw/zinc/50/46/25/556504625.db2.gz HFVNKSYZVZGPKX-UHFFFAOYSA-N 1 2 443.385 4.732 50 0 IJAALO CC[N@H+](CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)Cc1ccc(Cl)s1 ZINC000032718912 556517806 /nfs/dbraw/zinc/51/78/06/556517806.db2.gz KNMIDRFRXSSBLO-SFHVURJKSA-N 1 2 434.989 4.748 50 0 IJAALO CC[N@@H+](CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)Cc1ccc(Cl)s1 ZINC000032718912 556517810 /nfs/dbraw/zinc/51/78/10/556517810.db2.gz KNMIDRFRXSSBLO-SFHVURJKSA-N 1 2 434.989 4.748 50 0 IJAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(Cl)c1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671138 556542302 /nfs/dbraw/zinc/54/23/02/556542302.db2.gz MYKBFNPYSCKSCN-JOCHJYFZSA-N 1 2 447.922 4.895 50 0 IJAALO CCOc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@@H](C)C3)cc1 ZINC000015946840 556567749 /nfs/dbraw/zinc/56/77/49/556567749.db2.gz XSLGFMQMIQWGTP-MRXNPFEDSA-N 1 2 441.597 4.558 50 0 IJAALO COc1cc(C(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)cc(OC)c1OC ZINC000032960648 556570826 /nfs/dbraw/zinc/57/08/26/556570826.db2.gz PYXATGKLRQHHJF-UHFFFAOYSA-N 1 2 431.492 4.626 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)cc1 ZINC000016262239 556595207 /nfs/dbraw/zinc/59/52/07/556595207.db2.gz LWCUIVYQRREXMF-GOSISDBHSA-N 1 2 428.970 4.681 50 0 IJAALO CCOc1ccc(-c2nc(C[NH+]3CCN(c4ccccc4OC)CC3)cs2)cc1OC ZINC000016680291 556623812 /nfs/dbraw/zinc/62/38/12/556623812.db2.gz XWYZUZXGTMLQOC-UHFFFAOYSA-N 1 2 439.581 4.548 50 0 IJAALO O=C(CCc1ccccc1O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000024132499 556657888 /nfs/dbraw/zinc/65/78/88/556657888.db2.gz LEOOEWGJDGYXBB-UHFFFAOYSA-N 1 2 436.502 4.537 50 0 IJAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)[C@H](C)c1ccccc1 ZINC000248169731 556672186 /nfs/dbraw/zinc/67/21/86/556672186.db2.gz VEINXIKAUHASHX-NFBKMPQASA-N 1 2 433.552 4.655 50 0 IJAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)[C@H](C)c1ccccc1 ZINC000248169731 556672189 /nfs/dbraw/zinc/67/21/89/556672189.db2.gz VEINXIKAUHASHX-NFBKMPQASA-N 1 2 433.552 4.655 50 0 IJAALO Cc1cc(C[NH+]2CCN(c3nc(-c4cccs4)nc4sc(C)c(C)c43)CC2)no1 ZINC000058175536 556769338 /nfs/dbraw/zinc/76/93/38/556769338.db2.gz BBTMCYZLWCXRIP-UHFFFAOYSA-N 1 2 425.583 4.655 50 0 IJAALO Nc1c2cc3c(nc2sc1C(=O)Nc1ccc(F)cc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000019683209 556841874 /nfs/dbraw/zinc/84/18/74/556841874.db2.gz AEHKXSMLJZRTNY-UHFFFAOYSA-N 1 2 432.524 4.828 50 0 IJAALO Nc1c2cc3c(nc2sc1C(=O)Nc1ccc(F)cc1)CC[N@H+](Cc1ccccc1)C3 ZINC000019683209 556841875 /nfs/dbraw/zinc/84/18/75/556841875.db2.gz AEHKXSMLJZRTNY-UHFFFAOYSA-N 1 2 432.524 4.828 50 0 IJAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(C)cc4C)CC3)[nH+]c(C)n2)cc1 ZINC000067602106 556843621 /nfs/dbraw/zinc/84/36/21/556843621.db2.gz WSFQFBJMLVMREX-UHFFFAOYSA-N 1 2 430.556 4.808 50 0 IJAALO Cc1ccc(N2CC[N@@H+](Cc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)C[C@@H]2C)cc1 ZINC000068741475 556849722 /nfs/dbraw/zinc/84/97/22/556849722.db2.gz MGNHOCXYAYGZBV-FQEVSTJZSA-N 1 2 442.538 4.544 50 0 IJAALO Cc1ccc(N2CC[N@H+](Cc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)C[C@@H]2C)cc1 ZINC000068741475 556849726 /nfs/dbraw/zinc/84/97/26/556849726.db2.gz MGNHOCXYAYGZBV-FQEVSTJZSA-N 1 2 442.538 4.544 50 0 IJAALO O=C(NCCC1=CCCCC1)[C@@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071311 556852074 /nfs/dbraw/zinc/85/20/74/556852074.db2.gz MIVCVSMKHOFAMI-MRXNPFEDSA-N 1 2 431.378 4.549 50 0 IJAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)[nH+]1 ZINC000033078177 556852885 /nfs/dbraw/zinc/85/28/85/556852885.db2.gz KCRCQHPMXRMVTJ-UHFFFAOYSA-N 1 2 443.960 4.583 50 0 IJAALO O[C@H](COc1ccc2ccccc2c1)C[NH+]1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000019840604 556929404 /nfs/dbraw/zinc/92/94/04/556929404.db2.gz NWHIFAHFCOCWBT-FQEVSTJZSA-N 1 2 431.363 4.709 50 0 IJAALO CSc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000020102445 556980802 /nfs/dbraw/zinc/98/08/02/556980802.db2.gz ZMTKYPLYXWEOOZ-UHFFFAOYSA-N 1 2 438.618 4.504 50 0 IJAALO C[N@@H+]1CCc2c(sc3nc(NCc4ccccc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020391533 557012737 /nfs/dbraw/zinc/01/27/37/557012737.db2.gz NQHCAGMKABIUNE-UHFFFAOYSA-N 1 2 436.968 4.701 50 0 IJAALO C[N@H+]1CCc2c(sc3nc(NCc4ccccc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020391533 557012739 /nfs/dbraw/zinc/01/27/39/557012739.db2.gz NQHCAGMKABIUNE-UHFFFAOYSA-N 1 2 436.968 4.701 50 0 IJAALO C[C@@H](C(=O)N(c1nccs1)C1CCCCC1)[N@H+](C)Cc1ccc(Br)o1 ZINC000097287195 557013453 /nfs/dbraw/zinc/01/34/53/557013453.db2.gz FANBFBQVMSICPZ-ZDUSSCGKSA-N 1 2 426.380 4.685 50 0 IJAALO C[C@@H](C(=O)N(c1nccs1)C1CCCCC1)[N@@H+](C)Cc1ccc(Br)o1 ZINC000097287195 557013456 /nfs/dbraw/zinc/01/34/56/557013456.db2.gz FANBFBQVMSICPZ-ZDUSSCGKSA-N 1 2 426.380 4.685 50 0 IJAALO Cc1sc(NC(=O)c2cccc(NC(=O)CCn3cc[nH+]c3)c2)nc1-c1ccc(F)cc1 ZINC000072014858 557020729 /nfs/dbraw/zinc/02/07/29/557020729.db2.gz JOTCVCSPFYUXFZ-UHFFFAOYSA-N 1 2 449.511 4.735 50 0 IJAALO COc1ccc([C@@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c2[nH+]ccn2C)cc1 ZINC000010750130 557024471 /nfs/dbraw/zinc/02/44/71/557024471.db2.gz TUJWDBWKNUCRSA-HSZRJFAPSA-N 1 2 439.581 4.544 50 0 IJAALO Clc1cccc(C[NH+]2CCN(Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)c1 ZINC000022923533 557047711 /nfs/dbraw/zinc/04/77/11/557047711.db2.gz WSORVSIRURTWDO-UHFFFAOYSA-N 1 2 427.957 4.510 50 0 IJAALO O[C@@H](c1cccnc1)C1CC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 ZINC000023153361 557069880 /nfs/dbraw/zinc/06/98/80/557069880.db2.gz SDNVSIFOXRTLNZ-AREMUKBSSA-N 1 2 440.547 4.590 50 0 IJAALO FC(F)Sc1nc2ccccc2n1C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023842189 557119617 /nfs/dbraw/zinc/11/96/17/557119617.db2.gz LRKBEAYOIFOMKM-UHFFFAOYSA-N 1 2 443.445 4.545 50 0 IJAALO CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000024050280 557134190 /nfs/dbraw/zinc/13/41/90/557134190.db2.gz LSCDKJAAVVZUEM-UHFFFAOYSA-N 1 2 433.515 4.997 50 0 IJAALO Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000024871670 557173690 /nfs/dbraw/zinc/17/36/90/557173690.db2.gz ACSSMMXISKTLNF-KRWDZBQOSA-N 1 2 444.988 4.947 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 ZINC000000790170 557193793 /nfs/dbraw/zinc/19/37/93/557193793.db2.gz AEDKUKOAXXJLOY-UHFFFAOYSA-N 1 2 448.310 4.992 50 0 IJAALO O=C(NC[C@@H](c1c[nH]c2ccccc21)c1ccccc1Cl)c1ccc(-n2cc[nH+]c2)nc1 ZINC000025572769 557215116 /nfs/dbraw/zinc/21/51/16/557215116.db2.gz XFLWDCGBIWHNHA-HXUWFJFHSA-N 1 2 441.922 4.964 50 0 IJAALO COc1ccc(NC(=O)CSc2[nH+]ccc3c2ccn3Cc2ccccc2)cc1OC ZINC000033298387 557330682 /nfs/dbraw/zinc/33/06/82/557330682.db2.gz OUEBIJMGOGFXPS-UHFFFAOYSA-N 1 2 433.533 4.833 50 0 IJAALO O=C(NCc1ccccc1F)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023328570 557338011 /nfs/dbraw/zinc/33/80/11/557338011.db2.gz ZUQKYPOZBJPEHR-UHFFFAOYSA-N 1 2 439.481 4.721 50 0 IJAALO Cc1cccc(N2CCN(C(=O)c3ccccc3SCc3cn4ccccc4[nH+]3)CC2)c1 ZINC000023885319 557377610 /nfs/dbraw/zinc/37/76/10/557377610.db2.gz JACRYKCMQLOOMI-UHFFFAOYSA-N 1 2 442.588 4.897 50 0 IJAALO CCC(=O)N1CCN(c2nc(C(C)C)[nH+]c(CC)c2Cc2c(F)cccc2Cl)CC1 ZINC000096317541 557451694 /nfs/dbraw/zinc/45/16/94/557451694.db2.gz VTRKSJTZBSEOHD-UHFFFAOYSA-N 1 2 432.971 4.604 50 0 IJAALO Cc1cccc(C)c1Oc1ccccc1NC(=O)C(=O)Nc1ccc(N2CCCC2)[nH+]c1C ZINC000225687615 557763672 /nfs/dbraw/zinc/76/36/72/557763672.db2.gz GLHDCZLRMQEMIX-UHFFFAOYSA-N 1 2 444.535 4.977 50 0 IJAALO C[C@@H](c1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000104251407 568622442 /nfs/dbraw/zinc/62/24/42/568622442.db2.gz KDLVVMZJYHYMDN-DYXWJJEUSA-N 1 2 441.645 4.601 50 0 IJAALO Cc1cccn2cc(-c3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3)[nH+]c12 ZINC000000936140 568638793 /nfs/dbraw/zinc/63/87/93/568638793.db2.gz YINKFRGHKLWFBF-UHFFFAOYSA-N 1 2 442.338 4.873 50 0 IJAALO CCn1c(CCc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)[nH+]c2ccccc21 ZINC000015870578 568851946 /nfs/dbraw/zinc/85/19/46/568851946.db2.gz NFVOFCDBYVIWNL-UHFFFAOYSA-N 1 2 435.549 4.651 50 0 IJAALO COc1ccc(-c2nc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)cs2)cc1 ZINC000016263166 568875187 /nfs/dbraw/zinc/87/51/87/568875187.db2.gz GBQNPACOWFYEMK-IBGZPJMESA-N 1 2 438.940 4.725 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000035794583 568923137 /nfs/dbraw/zinc/92/31/37/568923137.db2.gz ZNJMHJQVQBYTKX-UHFFFAOYSA-N 1 2 434.971 4.608 50 0 IJAALO CC(C)CCN1c2ccc(Br)cc2[C@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000020064201 568930619 /nfs/dbraw/zinc/93/06/19/568930619.db2.gz YXAHXKHOVJKSRZ-HSZRJFAPSA-N 1 2 438.369 4.712 50 0 biogenic IJAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCCc3ccccn3)co2)Cc2ccccc2)cc1 ZINC000036072213 568945847 /nfs/dbraw/zinc/94/58/47/568945847.db2.gz YCICNKDAAWZBRM-UHFFFAOYSA-N 1 2 440.547 4.553 50 0 IJAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCCc3ccccn3)co2)Cc2ccccc2)cc1 ZINC000036072213 568945849 /nfs/dbraw/zinc/94/58/49/568945849.db2.gz YCICNKDAAWZBRM-UHFFFAOYSA-N 1 2 440.547 4.553 50 0 IJAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073580 568946556 /nfs/dbraw/zinc/94/65/56/568946556.db2.gz DLWIZGRCPNFWCP-URXFXBBRSA-N 1 2 447.579 4.964 50 0 IJAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073580 568946559 /nfs/dbraw/zinc/94/65/59/568946559.db2.gz DLWIZGRCPNFWCP-URXFXBBRSA-N 1 2 447.579 4.964 50 0 IJAALO O=C(Cn1c(-c2cccs2)cc2cc(Cl)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000064816518 568964192 /nfs/dbraw/zinc/96/41/92/568964192.db2.gz SZYZXEUOARNVBV-UHFFFAOYSA-N 1 2 436.968 4.767 50 0 IJAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NC[C@@H](C)CC)C3CCCC3)CC2)cc1 ZINC000036254444 568984754 /nfs/dbraw/zinc/98/47/54/568984754.db2.gz WWRHBDATEKPUEV-SQJMNOBHSA-N 1 2 441.660 4.508 50 0 IJAALO COc1ccccc1N1CC[NH+](CC(=O)N2c3cc(C)c(C)cc3[C@H](C)CC2(C)C)CC1 ZINC000169681401 568992137 /nfs/dbraw/zinc/99/21/37/568992137.db2.gz LSIQBMAVNKOQMG-OAQYLSRUSA-N 1 2 435.612 4.753 50 0 IJAALO Cc1c2cc(Br)ccc2oc1C(=O)NCc1ccc(N2CCCCC2)[nH+]c1 ZINC000036391152 569097123 /nfs/dbraw/zinc/09/71/23/569097123.db2.gz ONXYSMLJRMXYEM-UHFFFAOYSA-N 1 2 428.330 4.819 50 0 IJAALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3ccc(O)cc3)CC2)cc1Cl ZINC000089643343 569160390 /nfs/dbraw/zinc/16/03/90/569160390.db2.gz TVWRRBRPEAFQQR-XMMPIXPASA-N 1 2 435.955 4.856 50 0 IJAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(OC)cc3)nc3sc4cc(C)ccc4n23)CC1 ZINC000037399401 569194435 /nfs/dbraw/zinc/19/44/35/569194435.db2.gz FQMACUNAGMCKGV-UHFFFAOYSA-N 1 2 448.592 4.587 50 0 IJAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)N[C@H](c1cccs1)c1ccccc1 ZINC000013128716 569256819 /nfs/dbraw/zinc/25/68/19/569256819.db2.gz UQGVRUUVPVDYBT-LVXARBLLSA-N 1 2 448.588 4.952 50 0 IJAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)N[C@H](c1cccs1)c1ccccc1 ZINC000013128716 569256820 /nfs/dbraw/zinc/25/68/20/569256820.db2.gz UQGVRUUVPVDYBT-LVXARBLLSA-N 1 2 448.588 4.952 50 0 IJAALO O=C(c1ccc(Cl)c(Cl)c1)N(CCn1cc[nH+]c1)c1ccc(Br)cn1 ZINC000328589824 569316852 /nfs/dbraw/zinc/31/68/52/569316852.db2.gz BACSGYLVKVIOEC-UHFFFAOYSA-N 1 2 440.128 4.694 50 0 IJAALO C[C@H](NC(=O)c1cccc(F)c1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288883 569359479 /nfs/dbraw/zinc/35/94/79/569359479.db2.gz LPVILOVMOHCBRE-GAJHUEQPSA-N 1 2 441.547 4.708 50 0 IJAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccccc1F ZINC000096317045 569392977 /nfs/dbraw/zinc/39/29/77/569392977.db2.gz OOGPAZRGISGFFU-UHFFFAOYSA-N 1 2 438.572 4.662 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C(C)C)nc2N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000096317184 569393139 /nfs/dbraw/zinc/39/31/39/569393139.db2.gz OUIRCQAYKSISKR-UHFFFAOYSA-N 1 2 446.570 4.909 50 0 IJAALO Cc1cccc(Cc2c(C)[nH+]c(C3CC3)nc2N2CCN(C(=O)c3cccs3)CC2)c1 ZINC000096317267 569393145 /nfs/dbraw/zinc/39/31/45/569393145.db2.gz AOWUYITYHILMGZ-UHFFFAOYSA-N 1 2 432.593 4.586 50 0 IJAALO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccccc1F ZINC000096317206 569393183 /nfs/dbraw/zinc/39/31/83/569393183.db2.gz HQRAUFMCIXYWOS-SFHVURJKSA-N 1 2 438.591 4.731 50 0 IJAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2cccc(C)c2)c(C)[nH+]1 ZINC000096317468 569393535 /nfs/dbraw/zinc/39/35/35/569393535.db2.gz XTOBAFCQBMFVBD-LJQANCHMSA-N 1 2 432.568 4.753 50 0 IJAALO Cc1ccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(F)cc43)CC2)cc1 ZINC000067288193 569467347 /nfs/dbraw/zinc/46/73/47/569467347.db2.gz BOGFPGSRMPAQQD-UHFFFAOYSA-N 1 2 432.543 4.635 50 0 IJAALO C[C@H](c1nnc(SCc2nc(-c3ccccc3)no2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009368740 569526661 /nfs/dbraw/zinc/52/66/61/569526661.db2.gz NWBZLMFAJUUODK-CQSZACIVSA-N 1 2 440.960 4.886 50 0 IJAALO C[C@H](NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009466650 569538284 /nfs/dbraw/zinc/53/82/84/569538284.db2.gz YVKMFQUJDCRRBV-LBPRGKRZSA-N 1 2 429.851 4.584 50 0 IJAALO C[C@@H](NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009467303 569538352 /nfs/dbraw/zinc/53/83/52/569538352.db2.gz NCNWXFPRGIJCJZ-NLFFAJNJSA-N 1 2 438.531 4.611 50 0 IJAALO C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009546104 569546260 /nfs/dbraw/zinc/54/62/60/569546260.db2.gz YRHDKLQXGWWGRN-CQSZACIVSA-N 1 2 439.928 4.545 50 0 IJAALO C[C@H](c1nnc(S[C@@H](C)C(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009847519 569571101 /nfs/dbraw/zinc/57/11/01/569571101.db2.gz NEFPLXCRVFJUGL-SJORKVTESA-N 1 2 445.608 4.516 50 0 IJAALO C[C@H](c1nnc(S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009952465 569574552 /nfs/dbraw/zinc/57/45/52/569574552.db2.gz HCSUGAPXPGDMIE-CVEARBPZSA-N 1 2 438.572 4.881 50 0 IJAALO CCOc1cc(C[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)ccc1OC ZINC000019787489 193918721 /nfs/dbraw/zinc/91/87/21/193918721.db2.gz FHDGCDWHEKJIQH-UHFFFAOYSA-N 1 2 430.548 4.719 50 0 IJAALO Cc1cc(-c2ccc(C)c(S(=O)(=O)Nc3ccc([NH+]4CCC(C)CC4)cc3)c2)on1 ZINC000006887755 132279993 /nfs/dbraw/zinc/27/99/93/132279993.db2.gz HSPGTMXASVFOQC-UHFFFAOYSA-N 1 2 425.554 4.996 50 0 IJAALO CC(C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012760162 519846004 /nfs/dbraw/zinc/84/60/04/519846004.db2.gz VFQHVOHBMJTPSW-SFHVURJKSA-N 1 2 436.552 4.503 50 0 IJAALO CCOc1ccc([C@H]2CCC[N@@H+]2CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 ZINC000012596235 521274001 /nfs/dbraw/zinc/27/40/01/521274001.db2.gz AUOVXLCQTAEKPX-SQHAQQRYSA-N 1 2 443.547 4.800 50 0 IJAALO CCOc1ccc([C@H]2CCC[N@H+]2CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 ZINC000012596235 521274011 /nfs/dbraw/zinc/27/40/11/521274011.db2.gz AUOVXLCQTAEKPX-SQHAQQRYSA-N 1 2 443.547 4.800 50 0 IJAALO CCc1[nH+]c(SCC(=O)N(C)Cc2ccsc2)nc(N)c1-c1ccc(Cl)cc1 ZINC000012552559 522408934 /nfs/dbraw/zinc/40/89/34/522408934.db2.gz JHNLOFBCRNQTGF-UHFFFAOYSA-N 1 2 433.002 4.754 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccs1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000036040963 523037791 /nfs/dbraw/zinc/03/77/91/523037791.db2.gz JPGMLESHFASGFS-OAQYLSRUSA-N 1 2 436.577 4.603 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccs1)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000036040963 523037796 /nfs/dbraw/zinc/03/77/96/523037796.db2.gz JPGMLESHFASGFS-OAQYLSRUSA-N 1 2 436.577 4.603 50 0 IJAALO COc1cc2c(cc1OC)[C@H](C)[N@H+](Cc1cc3c(cc1Br)OCCCO3)CC2 ZINC000020567694 523045618 /nfs/dbraw/zinc/04/56/18/523045618.db2.gz KVNMEHXAECFYQB-AWEZNQCLSA-N 1 2 448.357 4.747 50 0 IJAALO COc1cc2c(cc1OC)[C@H](C)[N@@H+](Cc1cc3c(cc1Br)OCCCO3)CC2 ZINC000020567694 523045631 /nfs/dbraw/zinc/04/56/31/523045631.db2.gz KVNMEHXAECFYQB-AWEZNQCLSA-N 1 2 448.357 4.747 50 0 IJAALO COc1cc2c(cc1OC)[C@H](C)N(c1[nH+]cnc3c1cnn3-c1ccc(C)cc1C)CC2 ZINC000035681991 523046528 /nfs/dbraw/zinc/04/65/28/523046528.db2.gz WYSGKNCCOCJXAB-KRWDZBQOSA-N 1 2 429.524 4.573 50 0 IJAALO C[N@@H+](Cc1ccccc1N1CCCC1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000012619014 523376504 /nfs/dbraw/zinc/37/65/04/523376504.db2.gz UIOKLMVSYLQFGO-UHFFFAOYSA-N 1 2 430.577 4.884 50 0 IJAALO C[N@H+](Cc1ccccc1N1CCCC1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000012619014 523376508 /nfs/dbraw/zinc/37/65/08/523376508.db2.gz UIOKLMVSYLQFGO-UHFFFAOYSA-N 1 2 430.577 4.884 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@@H+]4CCC[C@H](OCc5cccnc5)C4)n3)CCCC2)cc1 ZINC000012305131 524228112 /nfs/dbraw/zinc/22/81/12/524228112.db2.gz NABNLOOHRAGDMD-QHCPKHFHSA-N 1 2 432.568 4.814 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@H+]4CCC[C@H](OCc5cccnc5)C4)n3)CCCC2)cc1 ZINC000012305131 524228122 /nfs/dbraw/zinc/22/81/22/524228122.db2.gz NABNLOOHRAGDMD-QHCPKHFHSA-N 1 2 432.568 4.814 50 0 IJAALO Cc1cc(C)c(NC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(Cl)c1 ZINC000012866291 524283041 /nfs/dbraw/zinc/28/30/41/524283041.db2.gz PQWAPNWVOUYWMB-UHFFFAOYSA-N 1 2 440.897 4.521 50 0 IJAALO Cc1cc(C)c(NC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(Cl)c1 ZINC000012866291 524283051 /nfs/dbraw/zinc/28/30/51/524283051.db2.gz PQWAPNWVOUYWMB-UHFFFAOYSA-N 1 2 440.897 4.521 50 0 IJAALO COc1ccccc1N1CC[NH+]([C@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2)CC1 ZINC000020988598 524561002 /nfs/dbraw/zinc/56/10/02/524561002.db2.gz PSFPZHRCGOYTEY-DEOSSOPVSA-N 1 2 444.510 4.796 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3F)cc2c1[C@@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805693 525431512 /nfs/dbraw/zinc/43/15/12/525431512.db2.gz QJINGQGEGPRCJG-RUZDIDTESA-N 1 2 444.510 4.684 50 0 IJAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1nc(C(C)(C)C)no1 ZINC000023945908 526013269 /nfs/dbraw/zinc/01/32/69/526013269.db2.gz DVVCLEQCPIEMEH-KRWDZBQOSA-N 1 2 440.617 4.846 50 0 IJAALO O=C(CC1CCCC1)Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020900483 526358891 /nfs/dbraw/zinc/35/88/91/526358891.db2.gz NLRNANRCDPPBBT-UHFFFAOYSA-N 1 2 445.563 4.910 50 0 IJAALO Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CC[NH+](Cc4cccc(Cl)c4)CC3)c12 ZINC000022888446 526678040 /nfs/dbraw/zinc/67/80/40/526678040.db2.gz ZSYYMSDYUPKBKT-UHFFFAOYSA-N 1 2 446.938 4.810 50 0 IJAALO O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000012307024 526742224 /nfs/dbraw/zinc/74/22/24/526742224.db2.gz URFROPYRDASJPL-QFIPXVFZSA-N 1 2 428.536 4.895 50 0 IJAALO O=C(C[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2)C1)Nc1c(Cl)cccc1C(F)(F)F ZINC000012327784 526750922 /nfs/dbraw/zinc/75/09/22/526750922.db2.gz RCWXZAYOLDAQIP-CQSZACIVSA-N 1 2 439.865 4.648 50 0 IJAALO O=C(C[N@H+]1CCC[C@@H](C(=O)Nc2ccccc2)C1)Nc1c(Cl)cccc1C(F)(F)F ZINC000012327784 526750933 /nfs/dbraw/zinc/75/09/33/526750933.db2.gz RCWXZAYOLDAQIP-CQSZACIVSA-N 1 2 439.865 4.648 50 0 IJAALO O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000012769707 527171584 /nfs/dbraw/zinc/17/15/84/527171584.db2.gz YTKBRJQXOAJDMS-UHFFFAOYSA-N 1 2 443.572 4.972 50 0 IJAALO O[C@@H](CCc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1cccn1-c1ccccn1)CCO2 ZINC000012191516 527646597 /nfs/dbraw/zinc/64/65/97/527646597.db2.gz MFZAOGARKGDKID-SANMLTNESA-N 1 2 439.559 4.933 50 0 IJAALO O[C@@H](CCc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1cccn1-c1ccccn1)CCO2 ZINC000012191516 527646600 /nfs/dbraw/zinc/64/66/00/527646600.db2.gz MFZAOGARKGDKID-SANMLTNESA-N 1 2 439.559 4.933 50 0 IJAALO COC(=O)c1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000001060353 555616109 /nfs/dbraw/zinc/61/61/09/555616109.db2.gz AQNWCORHMQGEQM-HSZRJFAPSA-N 1 2 438.487 4.751 50 0 IJAALO COc1ccc(C[N@@H+]2CCc3nc(N4CCCC4)nc(Oc4cccc(C)c4)c3C2)cc1 ZINC000034755659 555900772 /nfs/dbraw/zinc/90/07/72/555900772.db2.gz RPOSOXUCPLRENO-UHFFFAOYSA-N 1 2 430.552 4.744 50 0 IJAALO COc1ccc(C[N@H+]2CCc3nc(N4CCCC4)nc(Oc4cccc(C)c4)c3C2)cc1 ZINC000034755659 555900774 /nfs/dbraw/zinc/90/07/74/555900774.db2.gz RPOSOXUCPLRENO-UHFFFAOYSA-N 1 2 430.552 4.744 50 0 IJAALO COc1cccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)c1 ZINC000034755976 555901139 /nfs/dbraw/zinc/90/11/39/555901139.db2.gz RNWUGLLXHHVGKR-UHFFFAOYSA-N 1 2 430.552 4.826 50 0 IJAALO COc1cccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)c1 ZINC000034755976 555901142 /nfs/dbraw/zinc/90/11/42/555901142.db2.gz RNWUGLLXHHVGKR-UHFFFAOYSA-N 1 2 430.552 4.826 50 0 IJAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)CC(C)C)CC2)OCc2cccc(Cl)c2)c1 ZINC000034915449 555930260 /nfs/dbraw/zinc/93/02/60/555930260.db2.gz MPDQPHYKPHTFEO-XMMPIXPASA-N 1 2 445.003 4.797 50 0 IJAALO CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C[N@H+](C)Cc1ccco1 ZINC000014139443 556376146 /nfs/dbraw/zinc/37/61/46/556376146.db2.gz HKVHXPZRHWKNMH-UHFFFAOYSA-N 1 2 432.929 4.909 50 0 IJAALO CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C[N@@H+](C)Cc1ccco1 ZINC000014139443 556376148 /nfs/dbraw/zinc/37/61/48/556376148.db2.gz HKVHXPZRHWKNMH-UHFFFAOYSA-N 1 2 432.929 4.909 50 0 IJAALO O=C(Nc1ccc(C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)cc1)c1cccs1 ZINC000014171444 556381907 /nfs/dbraw/zinc/38/19/07/556381907.db2.gz PENYRRYNMYIEIC-UHFFFAOYSA-N 1 2 426.567 4.695 50 0 IJAALO Cc1cc(C)c2nc(S[C@@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc(C)c2c1 ZINC000013014286 556437049 /nfs/dbraw/zinc/43/70/49/556437049.db2.gz PGVJTQIHFCSIKA-NRFANRHFSA-N 1 2 433.621 4.985 50 0 IJAALO O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000028693149 556459040 /nfs/dbraw/zinc/45/90/40/556459040.db2.gz XKJSTXIQXMMDLM-UHFFFAOYSA-N 1 2 425.454 4.725 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1c2ccccc2oc1C(=O)OCC ZINC000013138229 556485398 /nfs/dbraw/zinc/48/53/98/556485398.db2.gz APINOSASRKQDLX-UHFFFAOYSA-N 1 2 448.441 4.878 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1c2ccccc2oc1C(=O)OCC ZINC000013138229 556485399 /nfs/dbraw/zinc/48/53/99/556485399.db2.gz APINOSASRKQDLX-UHFFFAOYSA-N 1 2 448.441 4.878 50 0 IJAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c(OC)c1 ZINC000016382434 556603820 /nfs/dbraw/zinc/60/38/20/556603820.db2.gz MMCWBWFFCHILHC-QGZVFWFLSA-N 1 2 440.874 4.734 50 0 IJAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c(OC)c1 ZINC000016382434 556603822 /nfs/dbraw/zinc/60/38/22/556603822.db2.gz MMCWBWFFCHILHC-QGZVFWFLSA-N 1 2 440.874 4.734 50 0 IJAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1cccc2c(Br)cccc12 ZINC000016431549 556607602 /nfs/dbraw/zinc/60/76/02/556607602.db2.gz XPUDMYLMIWOOCR-UHFFFAOYSA-N 1 2 425.326 4.687 50 0 IJAALO O=C(CSc1ccccc1C(=O)Nc1ccc2c(c1)[nH+]c1n2CCCCC1)N1CCCC1 ZINC000033000001 556653843 /nfs/dbraw/zinc/65/38/43/556653843.db2.gz NPAYWJNMNANVBO-UHFFFAOYSA-N 1 2 448.592 4.730 50 0 IJAALO CCOC(=O)[C@@H](c1ccccc1)[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000058157196 556762793 /nfs/dbraw/zinc/76/27/93/556762793.db2.gz RNYCPGBXDYZFTD-AREMUKBSSA-N 1 2 429.560 4.939 50 0 IJAALO COc1ccc(-c2nc(C[NH+]3CCN(c4ccccc4Cl)CC3)c(C)o2)cc1OC ZINC000064120598 556822726 /nfs/dbraw/zinc/82/27/26/556822726.db2.gz AZIWIUXDRCKCQC-UHFFFAOYSA-N 1 2 427.932 4.643 50 0 IJAALO Cc1cccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5)CC4)c3c2)c1 ZINC000065002471 556830626 /nfs/dbraw/zinc/83/06/26/556830626.db2.gz UNNCWADKHIPHDY-UHFFFAOYSA-N 1 2 436.559 4.800 50 0 IJAALO COc1ccc(-c2nc(C[NH+]3CCN(c4ccc(C(C)=O)cc4)CC3)c(C)o2)c(OC)c1C ZINC000019954015 556954478 /nfs/dbraw/zinc/95/44/78/556954478.db2.gz NVTXIDZEIAYLIU-UHFFFAOYSA-N 1 2 449.551 4.500 50 0 IJAALO COc1ccc(-c2nc3c4c5c(sc4ncn3n2)C[N@H+](Cc2ccccc2)CC5)cc1 ZINC000020064904 556978117 /nfs/dbraw/zinc/97/81/17/556978117.db2.gz CYEOCLRSSISKBQ-UHFFFAOYSA-N 1 2 427.533 4.573 50 0 IJAALO COc1ccc(-c2nc3c4c5c(sc4ncn3n2)C[N@@H+](Cc2ccccc2)CC5)cc1 ZINC000020064904 556978120 /nfs/dbraw/zinc/97/81/20/556978120.db2.gz CYEOCLRSSISKBQ-UHFFFAOYSA-N 1 2 427.533 4.573 50 0 IJAALO COc1cc2c(cc1OC)C[N@@H+]([C@@H](C)c1nc(-c3cccc(C(F)(F)F)c3)no1)CC2 ZINC000048324955 557065638 /nfs/dbraw/zinc/06/56/38/557065638.db2.gz USMPVUNRHXOYGJ-ZDUSSCGKSA-N 1 2 433.430 4.892 50 0 IJAALO COc1cc2c(cc1OC)C[N@H+]([C@@H](C)c1nc(-c3cccc(C(F)(F)F)c3)no1)CC2 ZINC000048324955 557065641 /nfs/dbraw/zinc/06/56/41/557065641.db2.gz USMPVUNRHXOYGJ-ZDUSSCGKSA-N 1 2 433.430 4.892 50 0 IJAALO O[C@H](c1cccnc1)C1CC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 ZINC000023153360 557069903 /nfs/dbraw/zinc/06/99/03/557069903.db2.gz SDNVSIFOXRTLNZ-SANMLTNESA-N 1 2 440.547 4.590 50 0 IJAALO O=C(CSc1[nH+]ccc2c1ccn2Cc1ccccc1)Nc1ccc2c(c1)OCCO2 ZINC000033298405 557074258 /nfs/dbraw/zinc/07/42/58/557074258.db2.gz PQXRPQVPXMBENI-UHFFFAOYSA-N 1 2 431.517 4.587 50 0 IJAALO O=C(CSc1[nH+]ccc2c1ccn2Cc1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000033298396 557074319 /nfs/dbraw/zinc/07/43/19/557074319.db2.gz RDYCFSMYCOUMDF-UHFFFAOYSA-N 1 2 442.588 4.526 50 0 IJAALO COc1ccc(-c2noc(C3CC[NH+](CC(=O)Nc4cc(Cl)ccc4C)CC3)n2)cc1 ZINC000049403491 557099272 /nfs/dbraw/zinc/09/92/72/557099272.db2.gz RCPBSCHOVMGXPB-UHFFFAOYSA-N 1 2 440.931 4.525 50 0 IJAALO CCN(CC)C(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccc(Br)cc1 ZINC000004786920 557119655 /nfs/dbraw/zinc/11/96/55/557119655.db2.gz CBXDYSKHIAMELZ-FQEVSTJZSA-N 1 2 439.357 4.956 50 0 IJAALO COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000004786656 557119826 /nfs/dbraw/zinc/11/98/26/557119826.db2.gz FWSIMTVWMPCFAI-DEOSSOPVSA-N 1 2 440.503 4.981 50 0 IJAALO COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)c1 ZINC000025783772 557226203 /nfs/dbraw/zinc/22/62/03/557226203.db2.gz NUBVZFVZMMLZCC-RPWUZVMVSA-N 1 2 426.451 4.639 50 0 IJAALO O=C(NC[C@H]1CCCC[N@H+]1Cc1nc(-c2cccc(Cl)c2)no1)Nc1ccccc1 ZINC000026180371 557236740 /nfs/dbraw/zinc/23/67/40/557236740.db2.gz VCXQXYFIWKRHTF-LJQANCHMSA-N 1 2 425.920 4.566 50 0 IJAALO O=C(NC[C@H]1CCCC[N@@H+]1Cc1nc(-c2cccc(Cl)c2)no1)Nc1ccccc1 ZINC000026180371 557236745 /nfs/dbraw/zinc/23/67/45/557236745.db2.gz VCXQXYFIWKRHTF-LJQANCHMSA-N 1 2 425.920 4.566 50 0 IJAALO O=C(NC[C@@H]1CCCC[N@H+]1Cc1nc(-c2cccc(Cl)c2)no1)Nc1ccccc1 ZINC000026180376 557236821 /nfs/dbraw/zinc/23/68/21/557236821.db2.gz VCXQXYFIWKRHTF-IBGZPJMESA-N 1 2 425.920 4.566 50 0 IJAALO O=C(NC[C@@H]1CCCC[N@@H+]1Cc1nc(-c2cccc(Cl)c2)no1)Nc1ccccc1 ZINC000026180376 557236823 /nfs/dbraw/zinc/23/68/23/557236823.db2.gz VCXQXYFIWKRHTF-IBGZPJMESA-N 1 2 425.920 4.566 50 0 IJAALO CC[C@@H](C)NC(=O)c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)c(C)o2)cc1 ZINC000085385002 557345606 /nfs/dbraw/zinc/34/56/06/557345606.db2.gz FTTZUUBVEZCVJD-LJQANCHMSA-N 1 2 432.568 4.501 50 0 IJAALO CCOc1ccccc1CNc1c(C(=O)N2CCSCC2)c[nH+]c2ccc(F)cc21 ZINC000072328490 557365300 /nfs/dbraw/zinc/36/53/00/557365300.db2.gz GESJFHQDAWWVPW-UHFFFAOYSA-N 1 2 425.529 4.574 50 0 IJAALO Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@@H+](Cc2ccccc2)CC4)cc1 ZINC000008599336 562954646 /nfs/dbraw/zinc/95/46/46/562954646.db2.gz HAYWMRHPSKMVQI-UHFFFAOYSA-N 1 2 428.561 4.998 50 0 IJAALO Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@H+](Cc2ccccc2)CC4)cc1 ZINC000008599336 562954647 /nfs/dbraw/zinc/95/46/47/562954647.db2.gz HAYWMRHPSKMVQI-UHFFFAOYSA-N 1 2 428.561 4.998 50 0 IJAALO COc1cccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(C)CC2)c1 ZINC000020193500 563023977 /nfs/dbraw/zinc/02/39/77/563023977.db2.gz ARWLDVFFXYMIPI-DEOSSOPVSA-N 1 2 449.620 4.963 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3cccs3)cc2c1[C@@H](c1ccccn1)[NH+]1CCOCC1 ZINC000015859764 568847892 /nfs/dbraw/zinc/84/78/92/568847892.db2.gz CKAPTPVSRWWQIR-HSZRJFAPSA-N 1 2 432.549 4.607 50 0 IJAALO CCCCOc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OC ZINC000016262004 568875055 /nfs/dbraw/zinc/87/50/55/568875055.db2.gz LLQSWAIPUZIVPG-NRFANRHFSA-N 1 2 427.932 4.780 50 0 IJAALO O=S(=O)(Cc1ccc(C(F)(F)F)cc1)Nc1ccccc1-c1cn2c([nH+]1)CCCC2 ZINC000575619987 568882989 /nfs/dbraw/zinc/88/29/89/568882989.db2.gz OCYYOKAAHUEZFZ-UHFFFAOYSA-N 1 2 435.471 4.847 50 0 IJAALO COc1ccc(-c2ccc(CCC(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(OC)cc3)o2)cc1 ZINC000016476769 568908878 /nfs/dbraw/zinc/90/88/78/568908878.db2.gz XKQVEMLXYWQKOD-RUZDIDTESA-N 1 2 445.519 4.536 50 0 IJAALO O=c1c2ccc(OCC[NH+]3CCN(c4ccccc4F)CC3)cc2occ1-c1ccccc1 ZINC000054307066 568937292 /nfs/dbraw/zinc/93/72/92/568937292.db2.gz KRCSYIUUHSUYPL-UHFFFAOYSA-N 1 2 444.506 4.800 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4cc(C)cc(C)c4)CC3)cc(C)[nH+]2)cc1 ZINC000064800285 568961277 /nfs/dbraw/zinc/96/12/77/568961277.db2.gz UCCMZZMFICTLFR-UHFFFAOYSA-N 1 2 430.556 4.808 50 0 IJAALO COC(=O)C[C@H]([NH2+][C@@H]1C2=C(CCCC2)C(=O)N1[C@H](C)c1ccccc1)c1cccc(F)c1 ZINC000036148410 568962724 /nfs/dbraw/zinc/96/27/24/568962724.db2.gz ZWHOCWBKIZUKFK-LAMXGVLKSA-N 1 2 436.527 4.820 50 0 IJAALO CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000169681406 568992237 /nfs/dbraw/zinc/99/22/37/568992237.db2.gz MFJWJRCCKZCIDI-IBGZPJMESA-N 1 2 439.575 4.665 50 0 IJAALO O=C(Nc1cccc(Cl)c1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)C2CCCCC2)CC1 ZINC000036311647 568998394 /nfs/dbraw/zinc/99/83/94/568998394.db2.gz WDSYKZCFEDAQKB-QFIPXVFZSA-N 1 2 432.008 4.562 50 0 IJAALO O=C(Nc1cccc(Cl)c1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)C2CCCCC2)CC1 ZINC000036311646 568998414 /nfs/dbraw/zinc/99/84/14/568998414.db2.gz WDSYKZCFEDAQKB-JOCHJYFZSA-N 1 2 432.008 4.562 50 0 IJAALO COc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000036341368 569079327 /nfs/dbraw/zinc/07/93/27/569079327.db2.gz NRJURFZFJRYGGX-RUZDIDTESA-N 1 2 443.522 4.570 50 0 IJAALO COc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000036341368 569079328 /nfs/dbraw/zinc/07/93/28/569079328.db2.gz NRJURFZFJRYGGX-RUZDIDTESA-N 1 2 443.522 4.570 50 0 IJAALO COc1ccc(Br)cc1C[N@H+](C)[C@@H](C)C(=O)Nc1ccc(F)cc1Cl ZINC000013133799 569125569 /nfs/dbraw/zinc/12/55/69/569125569.db2.gz OHHMNBAZWJGCBC-NSHDSACASA-N 1 2 429.717 4.709 50 0 IJAALO COc1ccc(Br)cc1C[N@@H+](C)[C@@H](C)C(=O)Nc1ccc(F)cc1Cl ZINC000013133799 569125570 /nfs/dbraw/zinc/12/55/70/569125570.db2.gz OHHMNBAZWJGCBC-NSHDSACASA-N 1 2 429.717 4.709 50 0 IJAALO O=C(Nc1ccc(Cl)cc1)c1nnc(/C(Cl)=C\c2[nH+]ccn2CC(F)(F)F)s1 ZINC000065537883 569139522 /nfs/dbraw/zinc/13/95/22/569139522.db2.gz GABRFAJPYKJDTC-YRNVUSSQSA-N 1 2 448.257 4.940 50 0 IJAALO Cc1nc2cc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(F)cc3)ccc2n1-c1ccccc1 ZINC000014399736 569159026 /nfs/dbraw/zinc/15/90/26/569159026.db2.gz WFAQJVLJDNQYEA-XMMPIXPASA-N 1 2 439.494 4.726 50 0 IJAALO CCC(=O)N1CC[NH+](Cc2c(-c3cccc(OC)c3)nc3sc4cc(C)ccc4n23)CC1 ZINC000037399133 569194305 /nfs/dbraw/zinc/19/43/05/569194305.db2.gz JWVPCFAFNAIGML-UHFFFAOYSA-N 1 2 448.592 4.587 50 0 IJAALO C[C@H](NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)c1ccc2c(c1)CCCC2 ZINC000013112212 569310410 /nfs/dbraw/zinc/31/04/10/569310410.db2.gz USQAHHWUTJFXTE-KRWDZBQOSA-N 1 2 443.576 4.664 50 0 IJAALO Cc1nnc(-c2cccc(NC(=O)[C@H](c3ccc(Br)cc3)[NH+]3CCCC3)c2)o1 ZINC000079097172 569325368 /nfs/dbraw/zinc/32/53/68/569325368.db2.gz DOULPYSZJBPDIO-IBGZPJMESA-N 1 2 441.329 4.583 50 0 IJAALO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(c1)occ(-c1ccccc1F)c2=O ZINC000020411573 569364039 /nfs/dbraw/zinc/36/40/39/569364039.db2.gz RMUHLGNISUGGFC-QFIPXVFZSA-N 1 2 442.446 4.556 50 0 biogenic IJAALO CCC(=O)N1CCN(c2nc(CC(C)C)[nH+]c(C)c2Cc2ccc(Cl)cc2Cl)CC1 ZINC000096317780 569393620 /nfs/dbraw/zinc/39/36/20/569393620.db2.gz YNIPYVNGEKAOFU-UHFFFAOYSA-N 1 2 449.426 4.940 50 0 IJAALO COc1ccc(C[N@H+](C)Cn2nc(-c3cccnc3)n(-c3ccccc3C)c2=S)cc1 ZINC000002653985 569415299 /nfs/dbraw/zinc/41/52/99/569415299.db2.gz RBJFSAUHCVBXQZ-UHFFFAOYSA-N 1 2 431.565 4.872 50 0 IJAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3cccnc3)n(-c3ccccc3C)c2=S)cc1 ZINC000002653985 569415302 /nfs/dbraw/zinc/41/53/02/569415302.db2.gz RBJFSAUHCVBXQZ-UHFFFAOYSA-N 1 2 431.565 4.872 50 0 IJAALO CC(C)(C)c1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000056945370 569428059 /nfs/dbraw/zinc/42/80/59/569428059.db2.gz NLWXSPAQWDSMOH-DEOSSOPVSA-N 1 2 431.580 4.870 50 0 IJAALO COc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000057406019 569433638 /nfs/dbraw/zinc/43/36/38/569433638.db2.gz QSYXXUMHYIMYAT-FQEVSTJZSA-N 1 2 431.536 4.637 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)NCc1ccc(Cl)cc1Cl ZINC000003328521 569446334 /nfs/dbraw/zinc/44/63/34/569446334.db2.gz MUAMGYANKNVPKQ-UHFFFAOYSA-N 1 2 444.347 4.531 50 0 IJAALO Cc1c(C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)sc2nc(C3CC3)nc(C)c12 ZINC000030699414 569446830 /nfs/dbraw/zinc/44/68/30/569446830.db2.gz LCUICYMPBIWFET-UHFFFAOYSA-N 1 2 427.599 4.880 50 0 IJAALO COC(=O)c1ccc(CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1 ZINC000003376528 569448658 /nfs/dbraw/zinc/44/86/58/569448658.db2.gz GYPMUCHWKGEILY-AWEZNQCLSA-N 1 2 430.961 4.622 50 0 IJAALO Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000003532877 569453461 /nfs/dbraw/zinc/45/34/61/569453461.db2.gz RGJGZIOMVYBWCL-UHFFFAOYSA-N 1 2 430.533 4.917 50 0 IJAALO Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000003532877 569453462 /nfs/dbraw/zinc/45/34/62/569453462.db2.gz RGJGZIOMVYBWCL-UHFFFAOYSA-N 1 2 430.533 4.917 50 0 IJAALO Cc1cc(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c(C)n1C(C)C ZINC000008726122 569472206 /nfs/dbraw/zinc/47/22/06/569472206.db2.gz YUBPPUSJWZJZDB-UHFFFAOYSA-N 1 2 437.613 4.837 50 0 IJAALO Cc1c2cc3c(cc2oc(=O)c1CCC(=O)NCCc1c[nH+]c[nH]1)occ3-c1ccccc1 ZINC000008791887 569476310 /nfs/dbraw/zinc/47/63/10/569476310.db2.gz OVYVAFFIMSUHTQ-UHFFFAOYSA-N 1 2 441.487 4.529 50 0 biogenic IJAALO Cc1c2cc3c(cc2oc(=O)c1CCC(=O)NCCc1c[nH]c[nH+]1)occ3-c1ccccc1 ZINC000008791887 569476311 /nfs/dbraw/zinc/47/63/11/569476311.db2.gz OVYVAFFIMSUHTQ-UHFFFAOYSA-N 1 2 441.487 4.529 50 0 biogenic IJAALO COc1cccc([C@H](NC(=O)N[C@@H](c2ccc(Cl)cc2)C(C)C)c2[nH+]ccn2C)c1 ZINC000040071227 569485717 /nfs/dbraw/zinc/48/57/17/569485717.db2.gz RRAYDFHLEBPKRC-RTWAWAEBSA-N 1 2 426.948 4.868 50 0 IJAALO COc1cccc([C@H](NC(=O)N[C@H](c2ccc(Cl)cc2)C(C)C)c2[nH+]ccn2C)c1 ZINC000040071226 569485727 /nfs/dbraw/zinc/48/57/27/569485727.db2.gz RRAYDFHLEBPKRC-SFTDATJTSA-N 1 2 426.948 4.868 50 0 IJAALO COc1cc(CN[C@@H](c2[nH+]ccn2C)c2ccccc2F)cc(Cl)c1OC(F)F ZINC000040091397 569487524 /nfs/dbraw/zinc/48/75/24/569487524.db2.gz OIPPSINEJBPKFN-QGZVFWFLSA-N 1 2 425.838 4.702 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccc(N2CCCC2)c(C)c1)Cc1nnc(-c2cccs2)o1 ZINC000009118503 569503385 /nfs/dbraw/zinc/50/33/85/569503385.db2.gz GLLVYIBNTLABDV-UHFFFAOYSA-N 1 2 439.585 4.557 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccc(N2CCCC2)c(C)c1)Cc1nnc(-c2cccs2)o1 ZINC000009118503 569503386 /nfs/dbraw/zinc/50/33/86/569503386.db2.gz GLLVYIBNTLABDV-UHFFFAOYSA-N 1 2 439.585 4.557 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)c1ccc(Br)cc1 ZINC000009308276 569521472 /nfs/dbraw/zinc/52/14/72/569521472.db2.gz BTFTUTAZKHOYLZ-UHFFFAOYSA-N 1 2 439.338 4.612 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccccc1C(F)(F)F ZINC000009517615 569543678 /nfs/dbraw/zinc/54/36/78/569543678.db2.gz LSUORQPNWOKYBP-UHFFFAOYSA-N 1 2 429.427 4.565 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)N(Cc1ccco1)C1=CCCCC1 ZINC000009593015 569550414 /nfs/dbraw/zinc/55/04/14/569550414.db2.gz OUFMVTDEGCXYJD-UHFFFAOYSA-N 1 2 445.548 4.987 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)COc1ccccc1Cc1ccccc1)c1ccc(Cl)cc1 ZINC000009731603 569564612 /nfs/dbraw/zinc/56/46/12/569564612.db2.gz LRSQRSLDHPKJBQ-RUZDIDTESA-N 1 2 445.950 4.949 50 0 IJAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2)[nH+]1 ZINC000009573355 132321904 /nfs/dbraw/zinc/32/19/04/132321904.db2.gz WFYKKBJBVWCNCA-LJQANCHMSA-N 1 2 431.540 4.925 50 0 IJAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC(C)CC3)cc12 ZINC000009598019 132322903 /nfs/dbraw/zinc/32/29/03/132322903.db2.gz MYIAGYOJHSPFSW-UHFFFAOYSA-N 1 2 436.600 4.757 50 0 IJAALO Cc1nc2sc(-c3ccccc3)cc2c(N2CC[NH+](Cc3cn4ccccc4n3)CC2)n1 ZINC000009672216 132325184 /nfs/dbraw/zinc/32/51/84/132325184.db2.gz GQNZGJDTKJXHKO-UHFFFAOYSA-N 1 2 440.576 4.637 50 0 IJAALO CC(C)c1noc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(Cl)cc2)n1 ZINC000012778056 519905518 /nfs/dbraw/zinc/90/55/18/519905518.db2.gz XSMCRDOROUXHOB-UHFFFAOYSA-N 1 2 432.981 4.705 50 0 IJAALO CCN(CC)C(=O)c1cccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1 ZINC000012805211 520559673 /nfs/dbraw/zinc/55/96/73/520559673.db2.gz ROQCZVPBLSZNHW-VWLOTQADSA-N 1 2 447.604 4.816 50 0 IJAALO CCN(CC)C(=O)c1cccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)c1 ZINC000012805211 520559680 /nfs/dbraw/zinc/55/96/80/520559680.db2.gz ROQCZVPBLSZNHW-VWLOTQADSA-N 1 2 447.604 4.816 50 0 IJAALO CCCN(C)c1nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)[nH+]c(C)c1C ZINC000036062941 521520767 /nfs/dbraw/zinc/52/07/67/521520767.db2.gz ICKRGINKRFMPHN-UHFFFAOYSA-N 1 2 435.597 4.557 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(CC)cc1)[NH+]1CCN(c3ccccc3)CC1)S2 ZINC000022854555 522537077 /nfs/dbraw/zinc/53/70/77/522537077.db2.gz UCRLCHRYJLJSQH-QFIPXVFZSA-N 1 2 447.608 4.533 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccccc1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036042972 523038858 /nfs/dbraw/zinc/03/88/58/523038858.db2.gz INMCRYLDAJHSQZ-WXTAPIANSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036042972 523038868 /nfs/dbraw/zinc/03/88/68/523038868.db2.gz INMCRYLDAJHSQZ-WXTAPIANSA-N 1 2 448.538 4.761 50 0 IJAALO COc1ccc(-c2nc(C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)cs2)cc1OC ZINC000012547199 523191484 /nfs/dbraw/zinc/19/14/84/523191484.db2.gz KFYJAEBQRWXNBY-HNNXBMFYSA-N 1 2 434.521 4.504 50 0 IJAALO CC[C@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(C)cc2)CC1)c1ccccc1 ZINC000035769055 523763404 /nfs/dbraw/zinc/76/34/04/523763404.db2.gz PFUNKMRFPKCZEX-VWLOTQADSA-N 1 2 442.607 4.835 50 0 IJAALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cc(C)ccc3C)CC2)cc1 ZINC000035887472 523887345 /nfs/dbraw/zinc/88/73/45/523887345.db2.gz DODJXKBBPGSCQT-UHFFFAOYSA-N 1 2 442.607 4.826 50 0 IJAALO CCc1ccc([C@@H]([NH2+]Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c2cccc(F)c2)cc1 ZINC000012622400 524033093 /nfs/dbraw/zinc/03/30/93/524033093.db2.gz WHAOGNNCWVRECX-RUZDIDTESA-N 1 2 447.510 4.521 50 0 IJAALO COc1ccc(F)c(C[N@@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c1 ZINC000012281633 524273807 /nfs/dbraw/zinc/27/38/07/524273807.db2.gz XWRUXVUUXXTFPV-SANMLTNESA-N 1 2 437.511 4.515 50 0 IJAALO COc1ccc(F)c(C[N@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c1 ZINC000012281633 524273815 /nfs/dbraw/zinc/27/38/15/524273815.db2.gz XWRUXVUUXXTFPV-SANMLTNESA-N 1 2 437.511 4.515 50 0 IJAALO Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)c(C)c1 ZINC000020954696 524319774 /nfs/dbraw/zinc/31/97/74/524319774.db2.gz STURFYBUYRWVND-QHCPKHFHSA-N 1 2 440.634 4.751 50 0 IJAALO Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)c(C)c1 ZINC000020954696 524319784 /nfs/dbraw/zinc/31/97/84/524319784.db2.gz STURFYBUYRWVND-QHCPKHFHSA-N 1 2 440.634 4.751 50 0 IJAALO COc1ccccc1[C@H](NC(=O)CSc1c(Cl)cccc1Cl)c1[nH+]ccn1C ZINC000012601198 524796714 /nfs/dbraw/zinc/79/67/14/524796714.db2.gz DNNWENNLKBKSLZ-SFHVURJKSA-N 1 2 436.364 4.733 50 0 IJAALO Cc1ccc(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1 ZINC000012847999 525049848 /nfs/dbraw/zinc/04/98/48/525049848.db2.gz RONBOKQBKACBFO-UHFFFAOYSA-N 1 2 440.897 4.521 50 0 IJAALO Cc1ccc(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C)c1 ZINC000012847999 525049857 /nfs/dbraw/zinc/04/98/57/525049857.db2.gz RONBOKQBKACBFO-UHFFFAOYSA-N 1 2 440.897 4.521 50 0 IJAALO C[C@H](NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012589780 525221442 /nfs/dbraw/zinc/22/14/42/525221442.db2.gz JHKJFGSTHGZPJD-AVRWGWEMSA-N 1 2 437.499 4.818 50 0 IJAALO Cc1cc(S(=O)(=O)Nc2c3ccccc3[nH+]c3c2CCCC3)ccc1Br ZINC000012546664 525420717 /nfs/dbraw/zinc/42/07/17/525420717.db2.gz SIQGIAVSCTYCBC-UHFFFAOYSA-N 1 2 431.355 4.985 50 0 IJAALO Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CC[NH+](Cc4ccco4)CC3)cc12 ZINC000020615992 525685776 /nfs/dbraw/zinc/68/57/76/525685776.db2.gz DTIDUXJWQRIPRK-UHFFFAOYSA-N 1 2 427.548 4.857 50 0 IJAALO Cc1c(C2N3CC4(c5ccccc5)C[NH+]2CC(c2ccccc2)(C3)C4=O)c2ccccc2n1C ZINC000020444152 525689856 /nfs/dbraw/zinc/68/98/56/525689856.db2.gz XSHITEFXVRFALF-UHFFFAOYSA-N 1 2 447.582 4.575 50 0 IJAALO Cc1ccc(-c2ccsc2C(=O)OCC(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)cc1 ZINC000022202483 525766446 /nfs/dbraw/zinc/76/64/46/525766446.db2.gz LWSHEQUUZPALRE-QFIPXVFZSA-N 1 2 445.544 4.520 50 0 IJAALO C[C@@H](Oc1ccc(Br)cc1)C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000012550169 525917859 /nfs/dbraw/zinc/91/78/59/525917859.db2.gz RCSVQCSCHSUYGX-ACJLOTCBSA-N 1 2 448.748 4.509 50 0 IJAALO C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1 ZINC000012907052 525925587 /nfs/dbraw/zinc/92/55/87/525925587.db2.gz DAOYDNZRLOHFPB-AWEZNQCLSA-N 1 2 438.391 4.544 50 0 IJAALO C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022800074 526182354 /nfs/dbraw/zinc/18/23/54/526182354.db2.gz CJSZBELPZYNCQE-MRXNPFEDSA-N 1 2 436.606 4.592 50 0 IJAALO C[C@H](c1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012554698 526189854 /nfs/dbraw/zinc/18/98/54/526189854.db2.gz QHRQPBPQXQGJNV-MRXNPFEDSA-N 1 2 449.555 4.913 50 0 IJAALO Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3nc(C[NH+]4CCCCC4)cs3)c12 ZINC000022290651 526678054 /nfs/dbraw/zinc/67/80/54/526678054.db2.gz FWZFGTOBZQGCQN-UHFFFAOYSA-N 1 2 439.566 4.954 50 0 IJAALO Cc1oc(-c2ccc(C(=O)NC3CCCC3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785906 526728901 /nfs/dbraw/zinc/72/89/01/526728901.db2.gz PUQGZKVLMMTXSC-UHFFFAOYSA-N 1 2 444.579 4.645 50 0 IJAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000021659287 526782496 /nfs/dbraw/zinc/78/24/96/526782496.db2.gz YGEZJLIIUPXAHZ-UHFFFAOYSA-N 1 2 449.558 4.571 50 0 IJAALO Cc1nc2sc3c(c2c2nc(-c4cccc(O)c4)nn21)CC[N@@H+](Cc1ccccc1)C3 ZINC000020567171 527208179 /nfs/dbraw/zinc/20/81/79/527208179.db2.gz AACAOGAMIVRVNG-UHFFFAOYSA-N 1 2 427.533 4.578 50 0 IJAALO Cc1nc2sc3c(c2c2nc(-c4cccc(O)c4)nn21)CC[N@H+](Cc1ccccc1)C3 ZINC000020567171 527208185 /nfs/dbraw/zinc/20/81/85/527208185.db2.gz AACAOGAMIVRVNG-UHFFFAOYSA-N 1 2 427.533 4.578 50 0 IJAALO CCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc3n2)cc1 ZINC000003044941 535692227 /nfs/dbraw/zinc/69/22/27/535692227.db2.gz XZLOCXAETCREOE-UHFFFAOYSA-N 1 2 438.531 4.658 50 0 IJAALO O=C(NCc1ccncc1)[C@H]1CCCN(c2[nH+]c3ccccc3n2CC2CCCCC2)C1 ZINC000034906555 555920542 /nfs/dbraw/zinc/92/05/42/555920542.db2.gz GSURUMMRLXPIHU-QFIPXVFZSA-N 1 2 431.584 4.544 50 0 IJAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1ccc(O)cc1 ZINC000009060367 556243822 /nfs/dbraw/zinc/24/38/22/556243822.db2.gz KUTQGWOWJYFMIS-HSZRJFAPSA-N 1 2 426.476 4.678 50 0 IJAALO Cc1c(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)c2oc1-c1ccccc1 ZINC000014047903 556358545 /nfs/dbraw/zinc/35/85/45/556358545.db2.gz IGMBNEBWJVZQMU-QFIPXVFZSA-N 1 2 442.515 4.928 50 0 IJAALO COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(-n3cc[nH+]c3)cc2)c(OC)c1 ZINC000014094552 556366514 /nfs/dbraw/zinc/36/65/14/556366514.db2.gz BMOZCIRCVYHVDT-DEOSSOPVSA-N 1 2 426.476 4.661 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1cc(C)ccc1C)CC2 ZINC000012978559 556423129 /nfs/dbraw/zinc/42/31/29/556423129.db2.gz CNHXNSQNZNZJGO-HHHXNRCGSA-N 1 2 430.548 4.907 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1cc(C)ccc1C)CC2 ZINC000012978559 556423131 /nfs/dbraw/zinc/42/31/31/556423131.db2.gz CNHXNSQNZNZJGO-HHHXNRCGSA-N 1 2 430.548 4.907 50 0 IJAALO CC[NH+](CC)[C@@H](CNC(=O)c1cc(=O)c2cc(C)cc(C)c2o1)c1ccccc1Cl ZINC000028289026 556448819 /nfs/dbraw/zinc/44/88/19/556448819.db2.gz VLZKSTRMQGXIIP-FQEVSTJZSA-N 1 2 426.944 4.876 50 0 IJAALO COc1ccccc1S(=O)(=O)Nc1ccc(Cl)c(Cn2c(C)[nH+]c3ccccc32)c1 ZINC000072275417 556456110 /nfs/dbraw/zinc/45/61/10/556456110.db2.gz ZNBCJHOXHHMIBW-UHFFFAOYSA-N 1 2 441.940 4.856 50 0 IJAALO CCCCc1[nH+]c2ccccc2n1CC(=O)Nc1cc2c(cc1Br)OCCO2 ZINC000013121588 556474448 /nfs/dbraw/zinc/47/44/48/556474448.db2.gz GYLBOOVIGOJKLQ-UHFFFAOYSA-N 1 2 444.329 4.551 50 0 IJAALO Cc1c([C@@H](C)NC(=O)c2ccc(-n3cc[nH+]c3)cc2)cnn1-c1cccc(C(F)(F)F)c1 ZINC000030649247 556501179 /nfs/dbraw/zinc/50/11/79/556501179.db2.gz YDPLLJPEJFQTLL-OAHLLOKOSA-N 1 2 439.441 4.876 50 0 IJAALO Clc1ccccc1C[N@@H+]1CCO[C@@H](CSc2nnc(C3CC3)n2-c2ccccc2)C1 ZINC000015480325 556530036 /nfs/dbraw/zinc/53/00/36/556530036.db2.gz MTBRUCQKWZARNV-HXUWFJFHSA-N 1 2 441.000 4.791 50 0 IJAALO Clc1ccccc1C[N@H+]1CCO[C@@H](CSc2nnc(C3CC3)n2-c2ccccc2)C1 ZINC000015480325 556530041 /nfs/dbraw/zinc/53/00/41/556530041.db2.gz MTBRUCQKWZARNV-HXUWFJFHSA-N 1 2 441.000 4.791 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(OCc2cscn2)cc1)c1ccc(Cl)cc1 ZINC000016263169 556595408 /nfs/dbraw/zinc/59/54/08/556595408.db2.gz RXHSOPGDGBOWFI-HXUWFJFHSA-N 1 2 438.940 4.628 50 0 IJAALO CC(C)(C)OC(=O)NC[C@H]1CCCC[N@@H+]1Cc1nnc(-c2ccc(Cl)cc2Cl)o1 ZINC000060269117 556601118 /nfs/dbraw/zinc/60/11/18/556601118.db2.gz URHRIEGOOBKRCV-CQSZACIVSA-N 1 2 441.359 4.923 50 0 IJAALO CC(C)(C)OC(=O)NC[C@H]1CCCC[N@H+]1Cc1nnc(-c2ccc(Cl)cc2Cl)o1 ZINC000060269117 556601120 /nfs/dbraw/zinc/60/11/20/556601120.db2.gz URHRIEGOOBKRCV-CQSZACIVSA-N 1 2 441.359 4.923 50 0 IJAALO CSc1ccc(CNc2c(C(=O)N3CCSCC3)c[nH+]c3ccc(F)cc32)cc1 ZINC000072328497 556725885 /nfs/dbraw/zinc/72/58/85/556725885.db2.gz ZILNWIPBURDEOH-UHFFFAOYSA-N 1 2 427.570 4.897 50 0 IJAALO C[NH+]1CCN(C(=O)c2c3c(sc2NC(=O)c2ccccc2)C[C@@H](C(C)(C)C)CC3)CC1 ZINC000055480096 556741519 /nfs/dbraw/zinc/74/15/19/556741519.db2.gz UDQVONKYWXYONM-SFHVURJKSA-N 1 2 439.625 4.539 50 0 IJAALO C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000059404352 556799695 /nfs/dbraw/zinc/79/96/95/556799695.db2.gz QQHRAYIQJYGMOS-OAHLLOKOSA-N 1 2 434.437 4.773 50 0 IJAALO O=C(Cc1sc(-c2ccccc2)nc1-c1cccs1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003310049 556809389 /nfs/dbraw/zinc/80/93/89/556809389.db2.gz NVPGONNUXOECCY-UHFFFAOYSA-N 1 2 446.601 4.825 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@H](C)[N@H+](C)Cc2ccccc2F)sc2c1CC[C@@H](C)C2 ZINC000003393707 556814076 /nfs/dbraw/zinc/81/40/76/556814076.db2.gz KBGJNWWIRMBKQY-CABCVRRESA-N 1 2 432.561 4.648 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@H](C)[N@@H+](C)Cc2ccccc2F)sc2c1CC[C@@H](C)C2 ZINC000003393707 556814079 /nfs/dbraw/zinc/81/40/79/556814079.db2.gz KBGJNWWIRMBKQY-CABCVRRESA-N 1 2 432.561 4.648 50 0 IJAALO CC(C)CCNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002124 556830748 /nfs/dbraw/zinc/83/07/48/556830748.db2.gz FGHBFWULKQKCRP-UHFFFAOYSA-N 1 2 436.987 4.991 50 0 IJAALO CSc1cccc(NC(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)c1 ZINC000065364657 556835584 /nfs/dbraw/zinc/83/55/84/556835584.db2.gz AHBGRCHSQOWOHQ-UHFFFAOYSA-N 1 2 448.596 4.913 50 0 IJAALO COC(=O)C[C@H]([NH2+][C@H]1C2=C(CCCC2)C(=O)N1[C@@H](C)c1ccccc1)c1cccc(F)c1 ZINC000019808442 556918351 /nfs/dbraw/zinc/91/83/51/556918351.db2.gz ZWHOCWBKIZUKFK-DQXHVOOISA-N 1 2 436.527 4.820 50 0 IJAALO COc1ccc(-c2nc(C[NH+]3CCN(c4ncc5ccccc5n4)CC3)c(C)o2)c(C)c1C ZINC000019837794 556928454 /nfs/dbraw/zinc/92/84/54/556928454.db2.gz RWTKIOXCSYYULE-UHFFFAOYSA-N 1 2 443.551 4.541 50 0 IJAALO CN(C)c1nc(Cl)c(C[N@@H+]2CCC[C@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)s1 ZINC000020325932 557008036 /nfs/dbraw/zinc/00/80/36/557008036.db2.gz ZMPFNCYETVLFLX-ZDUSSCGKSA-N 1 2 431.911 4.976 50 0 IJAALO CN(C)c1nc(Cl)c(C[N@H+]2CCC[C@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)s1 ZINC000020325932 557008038 /nfs/dbraw/zinc/00/80/38/557008038.db2.gz ZMPFNCYETVLFLX-ZDUSSCGKSA-N 1 2 431.911 4.976 50 0 IJAALO C[C@@H](NC(=O)c1cccc(F)c1)[C@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023181231 557045026 /nfs/dbraw/zinc/04/50/26/557045026.db2.gz MWWGIONUPWDDSS-NTKDMRAZSA-N 1 2 437.584 4.565 50 0 IJAALO C[C@H](NC(=O)c1ccc(F)cc1)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023181251 557045465 /nfs/dbraw/zinc/04/54/65/557045465.db2.gz LBBOTFUYMWJUOG-CYFREDJKSA-N 1 2 437.584 4.565 50 0 IJAALO COc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(c2nc(-c3cccc(C)c3)no2)CC1 ZINC000049403244 557098869 /nfs/dbraw/zinc/09/88/69/557098869.db2.gz TWFTUQUSRCHGJB-UHFFFAOYSA-N 1 2 440.931 4.525 50 0 IJAALO CC1=C(C(=O)N2CCCCC2)[C@H](c2ccccc2OC(F)F)n2c3ccccc3[nH+]c2N1 ZINC000004786998 557119705 /nfs/dbraw/zinc/11/97/05/557119705.db2.gz VAJJXPFZDNRUGH-NRFANRHFSA-N 1 2 438.478 4.939 50 0 IJAALO O=C(CSc1cccc2cccc(Cl)c21)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023882565 557123407 /nfs/dbraw/zinc/12/34/07/557123407.db2.gz NCCNWPHQWXBDGH-UHFFFAOYSA-N 1 2 440.996 4.734 50 0 IJAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)[C@H](Sc1ccccc1)c1ccccc1 ZINC000023907658 557124375 /nfs/dbraw/zinc/12/43/75/557124375.db2.gz LRDKBPDDIXAPMO-RUZDIDTESA-N 1 2 432.589 4.669 50 0 IJAALO CC[C@H](C)c1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317077 557198809 /nfs/dbraw/zinc/19/88/09/557198809.db2.gz LOTSJLXLUKDEAC-SFHVURJKSA-N 1 2 426.580 4.723 50 0 IJAALO COc1ccc2c(c1)C1=C([C@@H](c3ccc(C)cc3)O2)[C@H](c2ccc(F)cc2)N2NC=NC2=[NH+]1 ZINC000025783854 557226502 /nfs/dbraw/zinc/22/65/02/557226502.db2.gz ZYXIFFHDPZZVEO-LOSJGSFVSA-N 1 2 440.478 4.947 50 0 IJAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)Nc3cccc(Br)c3)cc12 ZINC000032953865 557260777 /nfs/dbraw/zinc/26/07/77/557260777.db2.gz FXSMYYCJMNFXHC-UHFFFAOYSA-N 1 2 441.329 4.786 50 0 IJAALO O=C(c1ccc(Cl)nc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023327214 557312721 /nfs/dbraw/zinc/31/27/21/557312721.db2.gz PKTZBJUUFXYVFL-QFIPXVFZSA-N 1 2 426.347 4.936 50 0 IJAALO O=C(c1cccnc1Cl)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023329760 557339758 /nfs/dbraw/zinc/33/97/58/557339758.db2.gz KICQUWVNZFOCHU-OAQYLSRUSA-N 1 2 426.347 4.936 50 0 IJAALO O=C(/C=C/c1ccc(OCc2ccccc2)cc1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000027146144 557530524 /nfs/dbraw/zinc/53/05/24/557530524.db2.gz UAOQGHWYTOODRG-MURVUTHMSA-N 1 2 448.588 4.530 50 0 IJAALO Cc1cccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCCC4)[nH+]c(C)n3)cc2)c1 ZINC000015671345 568803003 /nfs/dbraw/zinc/80/30/03/568803003.db2.gz ZHDJCQUOOYTZNP-UHFFFAOYSA-N 1 2 437.569 4.628 50 0 IJAALO O=C(CCn1cc[nH+]c1)N1CCC(c2c[nH]c3ccccc32)(c2c[nH]c3ccccc32)CC1 ZINC000085392848 568816788 /nfs/dbraw/zinc/81/67/88/568816788.db2.gz NXXDKSYEYVLJPY-UHFFFAOYSA-N 1 2 437.547 4.845 50 0 IJAALO CCOc1ccc(S(=O)(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc1 ZINC000015870557 568851942 /nfs/dbraw/zinc/85/19/42/568851942.db2.gz NYJKPVONKFGXFV-UHFFFAOYSA-N 1 2 435.549 4.558 50 0 IJAALO COc1cc(NC(=O)C[N@H+]2CC=C(c3c[nH]c4ccccc43)CC2)c(OC)cc1Cl ZINC000089420794 568924434 /nfs/dbraw/zinc/92/44/34/568924434.db2.gz HKVRXDKQRFUTBM-UHFFFAOYSA-N 1 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ZINC000096012504 569380074 /nfs/dbraw/zinc/38/00/74/569380074.db2.gz BWMYSHPQZAJWHE-UHFFFAOYSA-N 1 2 435.749 4.758 50 0 IJAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2ccc(C)cc2)c(C)[nH+]1 ZINC000096317296 569393275 /nfs/dbraw/zinc/39/32/75/569393275.db2.gz ZFEWRFWCUBGMSP-LJQANCHMSA-N 1 2 432.568 4.753 50 0 IJAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317350 569393390 /nfs/dbraw/zinc/39/33/90/569393390.db2.gz CGJFZFXOSBDHLV-UHFFFAOYSA-N 1 2 444.982 4.740 50 0 IJAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)[C@@H](C)c1ccccc1 ZINC000096481249 569400927 /nfs/dbraw/zinc/40/09/27/569400927.db2.gz VEINXIKAUHASHX-NZQKXSOJSA-N 1 2 433.552 4.655 50 0 IJAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)[C@@H](C)c1ccccc1 ZINC000096481249 569400928 /nfs/dbraw/zinc/40/09/28/569400928.db2.gz VEINXIKAUHASHX-NZQKXSOJSA-N 1 2 433.552 4.655 50 0 IJAALO C[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccccc1)[NH+](C)C ZINC000002726079 569418572 /nfs/dbraw/zinc/41/85/72/569418572.db2.gz XRFNPYYBZFZILP-AWEZNQCLSA-N 1 2 449.502 4.640 50 0 IJAALO Cc1cccc(N2CC[NH+](Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)c1 ZINC000057427805 569434780 /nfs/dbraw/zinc/43/47/80/569434780.db2.gz YNCZQBVEEKHUCX-UHFFFAOYSA-N 1 2 440.547 4.946 50 0 IJAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1ccccc1C(F)(F)F)N1CCOCC1 ZINC000067288388 569467355 /nfs/dbraw/zinc/46/73/55/569467355.db2.gz DSIDVJLWXUPXCC-UHFFFAOYSA-N 1 2 449.860 4.992 50 0 IJAALO Cc1cccn2cc(-c3ccc(NC(=O)CCC(=O)c4ccc5c(c4)OCCO5)cc3)[nH+]c12 ZINC000040119493 569489389 /nfs/dbraw/zinc/48/93/89/569489389.db2.gz AZCYCIBXCYECIU-UHFFFAOYSA-N 1 2 441.487 4.683 50 0 IJAALO Cc1noc(C2CC[NH+](CC(=O)Nc3ccc(Sc4cc(C)ccc4C)cc3)CC2)n1 ZINC000040156392 569494131 /nfs/dbraw/zinc/49/41/31/569494131.db2.gz BMKXQPZUFPYPBZ-UHFFFAOYSA-N 1 2 436.581 4.964 50 0 IJAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000245326163 569503670 /nfs/dbraw/zinc/50/36/70/569503670.db2.gz DLWIZGRCPNFWCP-ZJSXRUAMSA-N 1 2 447.579 4.964 50 0 IJAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000245326163 569503671 /nfs/dbraw/zinc/50/36/71/569503671.db2.gz DLWIZGRCPNFWCP-ZJSXRUAMSA-N 1 2 447.579 4.964 50 0 IJAALO CC(C)CC(=O)Nc1ccc(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000009254737 569516423 /nfs/dbraw/zinc/51/64/23/569516423.db2.gz BHZLUYGDILZMGU-UHFFFAOYSA-N 1 2 445.548 4.775 50 0 IJAALO Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009293296 569520198 /nfs/dbraw/zinc/52/01/98/569520198.db2.gz LXWOAUWGBPDMFG-FCHUYYIVSA-N 1 2 431.858 4.678 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1 ZINC000009498859 569541396 /nfs/dbraw/zinc/54/13/96/569541396.db2.gz RSNDPWIWRBYSNT-UHFFFAOYSA-N 1 2 444.347 4.912 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000009517659 569543739 /nfs/dbraw/zinc/54/37/39/569543739.db2.gz XPFNYNPGEDOAOX-UHFFFAOYSA-N 1 2 448.310 4.992 50 0 IJAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2)n1 ZINC000009573396 569547871 /nfs/dbraw/zinc/54/78/71/569547871.db2.gz QBUVKOXCVIFZLQ-UHFFFAOYSA-N 1 2 435.528 4.644 50 0 IJAALO Cc1cccn2cc(CSc3nc4ccccc4c(=O)n3Cc3ccc(F)cc3)[nH+]c12 ZINC000009672146 569558702 /nfs/dbraw/zinc/55/87/02/569558702.db2.gz VMBZTNXBVKOOTI-UHFFFAOYSA-N 1 2 430.508 4.832 50 0 IJAALO Cc1ccsc1-c1nc(CSCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)o1 ZINC000020241323 569587122 /nfs/dbraw/zinc/58/71/22/569587122.db2.gz WEVMWSIBZMJIJW-UHFFFAOYSA-N 1 2 441.622 4.598 50 0 IJAALO CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc([NH+]2CCCCC2)cc1 ZINC000003259571 132262716 /nfs/dbraw/zinc/26/27/16/132262716.db2.gz DQIMXBBKOCNVEZ-UHFFFAOYSA-N 1 2 439.375 4.639 50 0 IJAALO Cc1cccc2[nH+]c(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCO4)n21 ZINC000009289292 132312740 /nfs/dbraw/zinc/31/27/40/132312740.db2.gz BOEITEYTXAFBGV-UHFFFAOYSA-N 1 2 428.492 4.619 50 0 IJAALO C[N@H+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009471051 132318766 /nfs/dbraw/zinc/31/87/66/132318766.db2.gz KTKCYPNALPXREU-UHFFFAOYSA-N 1 2 439.943 4.507 50 0 IJAALO C[N@@H+](CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009471051 132318767 /nfs/dbraw/zinc/31/87/67/132318767.db2.gz KTKCYPNALPXREU-UHFFFAOYSA-N 1 2 439.943 4.507 50 0 IJAALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)CCC3CCCC3)cc12 ZINC000009835046 132329725 /nfs/dbraw/zinc/32/97/25/132329725.db2.gz HFVLAMWLMCVGFU-UHFFFAOYSA-N 1 2 444.583 4.569 50 0 IJAALO CCN(CC)c1cc(C(C)C)[nH+]c(SCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)n1 ZINC000036029268 520876987 /nfs/dbraw/zinc/87/69/87/520876987.db2.gz ARSNJWXVRKQLSU-FQEVSTJZSA-N 1 2 442.629 4.647 50 0 IJAALO CCOc1ccc(NC(=O)C2CCN(c3cc(C)c4cc(NC(C)=O)ccc4[nH+]3)CC2)cc1 ZINC000021704065 521051844 /nfs/dbraw/zinc/05/18/44/521051844.db2.gz NMIMLTYYKCSTKS-UHFFFAOYSA-N 1 2 446.551 4.755 50 0 IJAALO CCOc1ccccc1NC(=O)C1CCN(c2cc(C)c3cc(NC(C)=O)ccc3[nH+]2)CC1 ZINC000021704101 521524682 /nfs/dbraw/zinc/52/46/82/521524682.db2.gz RRPHXMZBRMRBBF-UHFFFAOYSA-N 1 2 446.551 4.755 50 0 IJAALO COc1cc(C[N@@H+]2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)cc(OC)c1 ZINC000012099660 522388860 /nfs/dbraw/zinc/38/88/60/522388860.db2.gz DYWIHVUSPUTTAV-AREMUKBSSA-N 1 2 433.548 4.765 50 0 IJAALO COc1cc(C[N@H+]2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)cc(OC)c1 ZINC000012099660 522388865 /nfs/dbraw/zinc/38/88/65/522388865.db2.gz DYWIHVUSPUTTAV-AREMUKBSSA-N 1 2 433.548 4.765 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1C)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036040994 523038316 /nfs/dbraw/zinc/03/83/16/523038316.db2.gz NSAKWNWFDKJKEO-XMMPIXPASA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1C)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036040994 523038324 /nfs/dbraw/zinc/03/83/24/523038324.db2.gz NSAKWNWFDKJKEO-XMMPIXPASA-N 1 2 448.538 4.681 50 0 IJAALO CCn1c(=S)n(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1-c1ccccc1 ZINC000022918067 523114623 /nfs/dbraw/zinc/11/46/23/523114623.db2.gz SYNNYDURUXKDNN-UHFFFAOYSA-N 1 2 428.005 4.530 50 0 IJAALO C[N@@H+](Cc1ccc2ccccc2c1)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012745961 523282776 /nfs/dbraw/zinc/28/27/76/523282776.db2.gz FRTISKCTUFXDIN-GDLZYMKVSA-N 1 2 449.554 4.919 50 0 IJAALO C[N@H+](Cc1ccc2ccccc2c1)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012745961 523282789 /nfs/dbraw/zinc/28/27/89/523282789.db2.gz FRTISKCTUFXDIN-GDLZYMKVSA-N 1 2 449.554 4.919 50 0 IJAALO COc1cccc2c1OCCC[N@H+](Cc1nc(-c3cc4c(cc3Cl)OCO4)oc1C)C2 ZINC000020449870 524233536 /nfs/dbraw/zinc/23/35/36/524233536.db2.gz KYHVRXNVRDEICX-UHFFFAOYSA-N 1 2 442.899 4.825 50 0 IJAALO COc1cccc2c1OCCC[N@@H+](Cc1nc(-c3cc4c(cc3Cl)OCO4)oc1C)C2 ZINC000020449870 524233544 /nfs/dbraw/zinc/23/35/44/524233544.db2.gz KYHVRXNVRDEICX-UHFFFAOYSA-N 1 2 442.899 4.825 50 0 IJAALO Cc1cccc(NC(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)c1C ZINC000021795609 524643765 /nfs/dbraw/zinc/64/37/65/524643765.db2.gz PAROBEOFWFMBTE-UHFFFAOYSA-N 1 2 432.528 4.626 50 0 IJAALO C[C@H](NC(=O)Cc1coc2ccc3ccccc3c12)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012781435 524991937 /nfs/dbraw/zinc/99/19/37/524991937.db2.gz NFNIPJBICOBPEU-PPHZAIPVSA-N 1 2 428.532 4.707 50 0 IJAALO COc1ccc([C@@H](C2Sc3ncnn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000022609424 525214774 /nfs/dbraw/zinc/21/47/74/525214774.db2.gz DEZMOXDFNQNIBK-NRFANRHFSA-N 1 2 434.565 4.549 50 0 IJAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cc(C)cc(C)c4)CC3)[nH+]c(C)n2)cc1 ZINC000021795368 525323127 /nfs/dbraw/zinc/32/31/27/525323127.db2.gz PKLNLEKSUAWEPY-UHFFFAOYSA-N 1 2 430.556 4.808 50 0 IJAALO Cc1ccc(-c2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c3n2CCCCC3)cc1 ZINC000020510112 525798765 /nfs/dbraw/zinc/79/87/65/525798765.db2.gz ZGSFDYZBTJJIAB-UHFFFAOYSA-N 1 2 428.580 4.543 50 0 IJAALO O=C(COc1ccc2ccccc2c1)NC[C@@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1 ZINC000022906624 526971326 /nfs/dbraw/zinc/97/13/26/526971326.db2.gz FOJOUMBOEOAYJY-MHZLTWQESA-N 1 2 437.543 4.529 50 0 IJAALO O=C(COc1ccc2ccccc2c1)NC[C@@H](c1cccnc1)[N@H+]1CCc2ccccc2C1 ZINC000022906624 526971332 /nfs/dbraw/zinc/97/13/32/526971332.db2.gz FOJOUMBOEOAYJY-MHZLTWQESA-N 1 2 437.543 4.529 50 0 IJAALO O=C(Nc1ccccc1C(=O)NCCCn1cc[nH+]c1)Nc1c(Cl)cccc1Cl ZINC000008626572 556193502 /nfs/dbraw/zinc/19/35/02/556193502.db2.gz RZFSZWCODMEYHA-UHFFFAOYSA-N 1 2 432.311 4.654 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CCC2(C[C@H]2C(=O)Nc2cc(C)cc(C)c2)CC1 ZINC000011974863 556383263 /nfs/dbraw/zinc/38/32/63/556383263.db2.gz TXHAXEONDCEDHB-QFIPXVFZSA-N 1 2 444.579 4.619 50 0 IJAALO C[C@@H](NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000032685509 556429714 /nfs/dbraw/zinc/42/97/14/556429714.db2.gz AUKOPWWMQNKHCZ-QGZVFWFLSA-N 1 2 428.467 4.755 50 0 IJAALO Cc1nc(NCc2ccc3c(c2)OCO3)sc1-c1ccn(CCCc2cccc(C)[nH+]2)n1 ZINC000014996692 556478246 /nfs/dbraw/zinc/47/82/46/556478246.db2.gz JOUFOAXAEFHIHE-UHFFFAOYSA-N 1 2 447.564 4.992 50 0 IJAALO O=C(c1ccc2c(c1)OCCO2)C1CC[NH+](CCOc2c(Cl)cccc2Cl)CC1 ZINC000032888417 556511168 /nfs/dbraw/zinc/51/11/68/556511168.db2.gz GTNMYOUOVDRIPZ-UHFFFAOYSA-N 1 2 436.335 4.738 50 0 IJAALO C[N@H+](CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O)C(c1ccccc1)c1ccccc1 ZINC000032899408 556530717 /nfs/dbraw/zinc/53/07/17/556530717.db2.gz KZDBSKYEORNSJX-MUUNZHRXSA-N 1 2 439.559 4.621 50 0 IJAALO C[N@@H+](CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O)C(c1ccccc1)c1ccccc1 ZINC000032899408 556530721 /nfs/dbraw/zinc/53/07/21/556530721.db2.gz KZDBSKYEORNSJX-MUUNZHRXSA-N 1 2 439.559 4.621 50 0 IJAALO COc1ccccc1NC(=O)Nc1ccc(CC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1 ZINC000033569651 556565968 /nfs/dbraw/zinc/56/59/68/556565968.db2.gz DNWXCKQTZUJCPO-UHFFFAOYSA-N 1 2 445.519 4.944 50 0 IJAALO COc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCCC2)sc2c1CCCCC2 ZINC000015946956 556567802 /nfs/dbraw/zinc/56/78/02/556567802.db2.gz BJUSIEMYDJCGNK-UHFFFAOYSA-N 1 2 441.597 4.702 50 0 IJAALO Cc1[nH+]c2cc(NC(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)ccc2n1-c1ccccc1 ZINC000032971816 556589883 /nfs/dbraw/zinc/58/98/83/556589883.db2.gz JTTUTIVQVGKIDA-FQEVSTJZSA-N 1 2 447.926 4.726 50 0 IJAALO COc1cc(-c2ccc(C)cc2)nc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc21 ZINC000032986772 556606469 /nfs/dbraw/zinc/60/64/69/556606469.db2.gz ARHZKGHTUZYYHG-UHFFFAOYSA-N 1 2 438.531 4.576 50 0 IJAALO COc1cc2c(cc1NC(=O)[C@H](C)[NH+]1CCN(c3ccccc3)CC1)oc1ccccc12 ZINC000058137870 556760854 /nfs/dbraw/zinc/76/08/54/556760854.db2.gz XNCRQGWCOVAVIF-SFHVURJKSA-N 1 2 429.520 4.744 50 0 IJAALO O=c1nc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)[nH]c2sc(-c3ccccc3)cc21 ZINC000058171265 556768308 /nfs/dbraw/zinc/76/83/08/556768308.db2.gz RESSXRFUOSODBY-IBGZPJMESA-N 1 2 445.544 4.760 50 0 IJAALO O=c1nc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)[nH]c2sc(-c3ccccc3)cc21 ZINC000058171265 556768311 /nfs/dbraw/zinc/76/83/11/556768311.db2.gz RESSXRFUOSODBY-IBGZPJMESA-N 1 2 445.544 4.760 50 0 IJAALO CC(C)c1c(C(=O)N(C)Cc2[nH+]ccn2CC(F)(F)F)cnn1-c1cccc(Cl)c1 ZINC000060376528 556807571 /nfs/dbraw/zinc/80/75/71/556807571.db2.gz UQNAJCZAYMGXAL-UHFFFAOYSA-N 1 2 439.869 4.680 50 0 IJAALO O=C(NCCC1=CCCCC1)[C@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071314 556852077 /nfs/dbraw/zinc/85/20/77/556852077.db2.gz MIVCVSMKHOFAMI-INIZCTEOSA-N 1 2 431.378 4.549 50 0 IJAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)[nH+]1 ZINC000033078164 556852943 /nfs/dbraw/zinc/85/29/43/556852943.db2.gz IALBPWAFIKVZFA-UHFFFAOYSA-N 1 2 439.519 4.771 50 0 IJAALO COc1ccc(OC)c(NC(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)c1 ZINC000033252141 556892451 /nfs/dbraw/zinc/89/24/51/556892451.db2.gz FRQJQHTYJWOVMU-UHFFFAOYSA-N 1 2 444.535 4.660 50 0 IJAALO O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1[NH2+]Cc1ccco1)c1ccc(Cl)cc1 ZINC000019811058 556919152 /nfs/dbraw/zinc/91/91/52/556919152.db2.gz YNYGNSFWRFHYGN-GOTSBHOMSA-N 1 2 438.936 4.950 50 0 IJAALO S=C(Nc1ccc(Nc2ccccc2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019840867 556929386 /nfs/dbraw/zinc/92/93/86/556929386.db2.gz FYCGLUBOEFOORB-UHFFFAOYSA-N 1 2 446.576 4.674 50 0 IJAALO COc1ccc([C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c2[nH+]ccn2C)cc1 ZINC000010750139 557024350 /nfs/dbraw/zinc/02/43/50/557024350.db2.gz TUJWDBWKNUCRSA-QHCPKHFHSA-N 1 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CCc1ccccc1NC(=O)Nc1ccc(Nc2cc(N3CCOCC3)[nH+]c(C)n2)cc1 ZINC000033318595 557100257 /nfs/dbraw/zinc/10/02/57/557100257.db2.gz SVXNPYIRHVUPKC-UHFFFAOYSA-N 1 2 432.528 4.572 50 0 IJAALO COc1ccc(-c2nc3ccccc3c3nnc(SCc4cn5ccccc5[nH+]4)n32)cc1 ZINC000033328756 557112392 /nfs/dbraw/zinc/11/23/92/557112392.db2.gz RAGKXRJAXHVQQU-UHFFFAOYSA-N 1 2 438.516 4.893 50 0 IJAALO Cc1ccc(-n2cc(-c3ccccc3)c3c2ncnc3NCC[NH+]2CCOCC2)cc1Cl ZINC000024102720 557137396 /nfs/dbraw/zinc/13/73/96/557137396.db2.gz CXYMYMIUTTUPCQ-UHFFFAOYSA-N 1 2 447.970 4.793 50 0 IJAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc(C)cc1 ZINC000000697358 557137571 /nfs/dbraw/zinc/13/75/71/557137571.db2.gz QFZULZIWERJPFQ-UHFFFAOYSA-N 1 2 448.998 4.862 50 0 IJAALO Cc1ccc(NC(=O)CS[C@H](C)C(=O)Nc2ccccc2-c2[nH+]cc3n2CCCC3)cc1 ZINC000408515595 557412310 /nfs/dbraw/zinc/41/23/10/557412310.db2.gz AYYNNQQAQODBDI-GOSISDBHSA-N 1 2 448.592 4.894 50 0 IJAALO CCOc1cccc([C@@H]2C[C@@H]2C(=O)NC[C@@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000606422255 557635875 /nfs/dbraw/zinc/63/58/75/557635875.db2.gz HVDJPSDUWVYLFQ-GSDHBNRESA-N 1 2 436.596 4.502 50 0 IJAALO COc1cccc(C(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)c1OC ZINC000017013512 563021213 /nfs/dbraw/zinc/02/12/13/563021213.db2.gz NANMYAYBCPFSDF-UHFFFAOYSA-N 1 2 447.539 4.788 50 0 IJAALO Cc1ccc(C)c(NC(=O)Nc2ccc(Nc3nc(N4CCOCC4)cc(C)[nH+]3)cc2)c1 ZINC000017026407 563021259 /nfs/dbraw/zinc/02/12/59/563021259.db2.gz BMZCDVZZZPSUFE-UHFFFAOYSA-N 1 2 432.528 4.626 50 0 IJAALO COc1cccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCOCC2)c1 ZINC000020192440 563024022 /nfs/dbraw/zinc/02/40/22/563024022.db2.gz MRBWHVUGBKVYDH-OAQYLSRUSA-N 1 2 426.538 4.640 50 0 IJAALO COc1cccc(C2=CC[N@H+](Cc3nc(-c4ccc(OC(F)F)c(OC)c4)no3)CC2)c1 ZINC000083970570 568787567 /nfs/dbraw/zinc/78/75/67/568787567.db2.gz RCTGUNGBHSFYHD-UHFFFAOYSA-N 1 2 443.450 4.645 50 0 IJAALO COc1cccc(C2=CC[N@@H+](Cc3nc(-c4ccc(OC(F)F)c(OC)c4)no3)CC2)c1 ZINC000083970570 568787569 /nfs/dbraw/zinc/78/75/69/568787569.db2.gz RCTGUNGBHSFYHD-UHFFFAOYSA-N 1 2 443.450 4.645 50 0 IJAALO COc1cc(C(=O)Nc2ccc3[nH]c(CCc4ccccc4)[nH+]c3c2)cc(OC)c1OC ZINC000015863864 568849533 /nfs/dbraw/zinc/84/95/33/568849533.db2.gz YPHYIWMEWFGEOD-UHFFFAOYSA-N 1 2 431.492 4.626 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@H](C)[N@H+](C)Cc2cccc(F)c2)sc2c1CC[C@H](C)C2 ZINC000016043483 568873435 /nfs/dbraw/zinc/87/34/35/568873435.db2.gz OYFUGLAAPPJEMK-GJZGRUSLSA-N 1 2 432.561 4.648 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@H](C)[N@@H+](C)Cc2cccc(F)c2)sc2c1CC[C@H](C)C2 ZINC000016043483 568873437 /nfs/dbraw/zinc/87/34/37/568873437.db2.gz OYFUGLAAPPJEMK-GJZGRUSLSA-N 1 2 432.561 4.648 50 0 IJAALO Cc1ccc(N2C(=O)[C@@H](C)S[C@]23c2ccccc2N(C[NH+]2CCC(C)CC2)C3=O)cc1C ZINC000016312271 568876668 /nfs/dbraw/zinc/87/66/68/568876668.db2.gz UEZYBTFBHMCMEP-IBVKSMDESA-N 1 2 449.620 4.661 50 0 IJAALO CC(C)(C)c1nc(CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)no1 ZINC000032927385 568895928 /nfs/dbraw/zinc/89/59/28/568895928.db2.gz SFYCXCQNJBSADT-UHFFFAOYSA-N 1 2 426.511 4.553 50 0 IJAALO CCOc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)co2)[C@@H](C)CC)cc1 ZINC000036063835 568945130 /nfs/dbraw/zinc/94/51/30/568945130.db2.gz XKAOAXIMYAJVHW-SFHVURJKSA-N 1 2 439.531 4.943 50 0 IJAALO CCOc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)co2)[C@@H](C)CC)cc1 ZINC000036063835 568945131 /nfs/dbraw/zinc/94/51/31/568945131.db2.gz XKAOAXIMYAJVHW-SFHVURJKSA-N 1 2 439.531 4.943 50 0 IJAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NC[C@H](C)CC)C3CCCC3)CC2)cc1 ZINC000036254448 568984812 /nfs/dbraw/zinc/98/48/12/568984812.db2.gz WWRHBDATEKPUEV-PXDATVDWSA-N 1 2 441.660 4.508 50 0 IJAALO COc1ccccc1N1CC[NH+](CC(=O)N2c3cc(C)c(C)cc3[C@@H](C)CC2(C)C)CC1 ZINC000169681400 568992279 /nfs/dbraw/zinc/99/22/79/568992279.db2.gz LSIQBMAVNKOQMG-NRFANRHFSA-N 1 2 435.612 4.753 50 0 IJAALO O=C(Nc1ccc(Cl)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)C2CCCCC2)CC1 ZINC000036311286 568997043 /nfs/dbraw/zinc/99/70/43/568997043.db2.gz ILQQPHQGYGTGSX-JOCHJYFZSA-N 1 2 432.008 4.562 50 0 IJAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)Nc2ccc(C)cc2)CC1 ZINC000006837261 569084851 /nfs/dbraw/zinc/08/48/51/569084851.db2.gz PRPPRJCBLUXHET-UHFFFAOYSA-N 1 2 429.568 4.985 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[N@@H+]1CCC[C@H](C)C1)S2 ZINC000036370429 569088532 /nfs/dbraw/zinc/08/85/32/569088532.db2.gz GXFVLAMSCDUJEK-BLLLJJGKSA-N 1 2 435.391 4.643 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[N@H+]1CCC[C@H](C)C1)S2 ZINC000036370429 569088534 /nfs/dbraw/zinc/08/85/34/569088534.db2.gz GXFVLAMSCDUJEK-BLLLJJGKSA-N 1 2 435.391 4.643 50 0 IJAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)n1Cc1ccccc1)[NH+](C)C ZINC000036383519 569092684 /nfs/dbraw/zinc/09/26/84/569092684.db2.gz CMJQKJBYBWXGRB-YOUFYPILSA-N 1 2 443.661 4.609 50 0 IJAALO Cc1cccc(-c2noc(C3CC[NH+](CC(=O)Nc4ccc(F)cc4Cl)CC3)n2)c1 ZINC000065184132 569113967 /nfs/dbraw/zinc/11/39/67/569113967.db2.gz ONDRZVQCBTVMFV-UHFFFAOYSA-N 1 2 428.895 4.656 50 0 IJAALO C[C@@H](NC(=O)c1ccc(F)cc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000016891288 569165731 /nfs/dbraw/zinc/16/57/31/569165731.db2.gz BCFJHHKVTVDGLP-UZUQRXQVSA-N 1 2 441.547 4.708 50 0 IJAALO C[C@H](NC(=O)c1cccs1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000016891347 569165754 /nfs/dbraw/zinc/16/57/54/569165754.db2.gz ZMJSYKCAJITWCN-HRAATJIYSA-N 1 2 429.586 4.631 50 0 IJAALO COc1ccc(CC(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)cc1 ZINC000017013096 569170840 /nfs/dbraw/zinc/17/08/40/569170840.db2.gz ZZACIAQHWACRNR-UHFFFAOYSA-N 1 2 431.540 4.709 50 0 IJAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C)C(=O)NCCc3ccccn3)c2cc1C ZINC000037397137 569193098 /nfs/dbraw/zinc/19/30/98/569193098.db2.gz LNGRUDYEJXKYAM-IBGZPJMESA-N 1 2 430.527 4.698 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 ZINC000002444829 569304385 /nfs/dbraw/zinc/30/43/85/569304385.db2.gz KGFZWEDPHYAEHI-UHFFFAOYSA-N 1 2 430.320 4.853 50 0 IJAALO Cc1n[nH]c(C)c1CCC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000095475841 569372953 /nfs/dbraw/zinc/37/29/53/569372953.db2.gz YFBDMQFKICYKQV-VWLOTQADSA-N 1 2 436.987 4.546 50 0 IJAALO CCOc1ccccc1NC(=O)[C@@H]1CCCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)C1 ZINC000096124060 569385411 /nfs/dbraw/zinc/38/54/11/569385411.db2.gz NECFTJPPLCHZRG-HXUWFJFHSA-N 1 2 441.535 4.674 50 0 IJAALO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccccc1F ZINC000096317156 569393186 /nfs/dbraw/zinc/39/31/86/569393186.db2.gz JWURSEPWGMKXEL-SFHVURJKSA-N 1 2 441.595 4.522 50 0 IJAALO Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1Cc1ccccc1 ZINC000002664373 569416418 /nfs/dbraw/zinc/41/64/18/569416418.db2.gz CTIIWGTVGKCKJG-INIZCTEOSA-N 1 2 444.004 4.642 50 0 IJAALO Nc1c(-c2ccccc2)c(C[NH+]2CCN(c3ccccc3F)CC2)nn1-c1ccc(F)cc1 ZINC000057772692 569441462 /nfs/dbraw/zinc/44/14/62/569441462.db2.gz XAXRHKPTGSEYCL-UHFFFAOYSA-N 1 2 445.517 4.722 50 0 IJAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1ccc(C(F)(F)F)cc1)N1CCOCC1 ZINC000067288396 569467429 /nfs/dbraw/zinc/46/74/29/569467429.db2.gz 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O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc2c(c1)OCCCO2 ZINC000009337619 569523613 /nfs/dbraw/zinc/52/36/13/569523613.db2.gz FRXMVHLAPVNRFH-JOCHJYFZSA-N 1 2 426.563 4.557 50 0 IJAALO CC[N@H+](CCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccccc1 ZINC000009379476 569527744 /nfs/dbraw/zinc/52/77/44/569527744.db2.gz XGFXLVLHBWVHSW-UHFFFAOYSA-N 1 2 425.536 4.581 50 0 IJAALO CC[N@@H+](CCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccccc1 ZINC000009379476 569527745 /nfs/dbraw/zinc/52/77/45/569527745.db2.gz XGFXLVLHBWVHSW-UHFFFAOYSA-N 1 2 425.536 4.581 50 0 IJAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1ccccc1N1CCCC1 ZINC000009379111 569527747 /nfs/dbraw/zinc/52/77/47/569527747.db2.gz LYWVFRVOPGDSNB-UHFFFAOYSA-N 1 2 442.563 4.610 50 0 IJAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1ccccc1N1CCCC1 ZINC000009379111 569527748 /nfs/dbraw/zinc/52/77/48/569527748.db2.gz LYWVFRVOPGDSNB-UHFFFAOYSA-N 1 2 442.563 4.610 50 0 IJAALO COc1cccc(-n2c(=O)c3ccccc3nc2SCc2cn3cccc(C)c3[nH+]2)c1 ZINC000009403785 569529514 /nfs/dbraw/zinc/52/95/14/569529514.db2.gz YTAQNPDYRPULIQ-UHFFFAOYSA-N 1 2 428.517 4.643 50 0 IJAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(Nc3cccc(OC)c3)c2c1C ZINC000009509051 569542487 /nfs/dbraw/zinc/54/24/87/569542487.db2.gz FCJPEOMJTONNME-UHFFFAOYSA-N 1 2 440.569 4.915 50 0 IJAALO Cc1ccc(C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)cc1NC(=O)c1ccco1 ZINC000009609605 569552393 /nfs/dbraw/zinc/55/23/93/569552393.db2.gz IHDAISLDNPINIM-UHFFFAOYSA-N 1 2 438.553 4.781 50 0 IJAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccco3)CC2)c1 ZINC000009847676 569571178 /nfs/dbraw/zinc/57/11/78/569571178.db2.gz QHCPUGBGILDEFX-UHFFFAOYSA-N 1 2 442.563 4.827 50 0 IJAALO C[C@@H]1CCN(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)c2ccccc2S1 ZINC000009951590 569574510 /nfs/dbraw/zinc/57/45/10/569574510.db2.gz MBBFLENGBVOOAN-MRXNPFEDSA-N 1 2 447.589 4.825 50 0 IJAALO Cc1cccn2cc(CSc3nc4sc5c(c4c(=O)n3Cc3ccco3)CCC5)[nH+]c12 ZINC000009957764 569574829 /nfs/dbraw/zinc/57/48/29/569574829.db2.gz LPDAYZORRUXDBP-UHFFFAOYSA-N 1 2 448.573 4.836 50 0 IJAALO COc1cccc(C(=O)N(CCCn2cc[nH+]c2)c2nc3ccc(C)cc3s2)c1OC ZINC000010381569 569581656 /nfs/dbraw/zinc/58/16/56/569581656.db2.gz GURXSMYIVPGWPO-UHFFFAOYSA-N 1 2 436.537 4.556 50 0 IJAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)Nc4ccccc4N4CCCC4=O)cc3)cn2c1 ZINC000010393109 569581879 /nfs/dbraw/zinc/58/18/79/569581879.db2.gz WJNOQCISFIHUIQ-UHFFFAOYSA-N 1 2 440.503 4.601 50 0 IJAALO Clc1ccc(Cn2ncc3c2nc[nH+]c3N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000001473019 132245894 /nfs/dbraw/zinc/24/58/94/132245894.db2.gz QAADOXWYWOGYIG-UHFFFAOYSA-N 1 2 439.350 4.508 50 0 IJAALO Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[N@H+](C)Cc2ccccc2N2CCOCC2)c1 ZINC000009883323 132330973 /nfs/dbraw/zinc/33/09/73/132330973.db2.gz XKHSLRLJANNWQD-MHZLTWQESA-N 1 2 443.591 4.952 50 0 IJAALO Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)[N@@H+](C)Cc2ccccc2N2CCOCC2)c1 ZINC000009883323 132330974 /nfs/dbraw/zinc/33/09/74/132330974.db2.gz XKHSLRLJANNWQD-MHZLTWQESA-N 1 2 443.591 4.952 50 0 IJAALO C[N@H+](CC(=O)Nc1ccccc1Sc1ccccc1)Cc1ccccc1N1CCOCC1 ZINC000009952010 132332720 /nfs/dbraw/zinc/33/27/20/132332720.db2.gz SSHSZQZMWGTTRR-UHFFFAOYSA-N 1 2 447.604 4.745 50 0 IJAALO C[N@@H+](CC(=O)Nc1ccccc1Sc1ccccc1)Cc1ccccc1N1CCOCC1 ZINC000009952010 132332721 /nfs/dbraw/zinc/33/27/21/132332721.db2.gz SSHSZQZMWGTTRR-UHFFFAOYSA-N 1 2 447.604 4.745 50 0 IJAALO O=C(C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1)Nc1ccc(Br)cc1 ZINC000014195459 132356653 /nfs/dbraw/zinc/35/66/53/132356653.db2.gz NFHBBMKUJROZOX-UHFFFAOYSA-N 1 2 443.172 4.517 50 0 IJAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012866091 522512352 /nfs/dbraw/zinc/51/23/52/522512352.db2.gz MBPYIORHRCQZTE-LJQANCHMSA-N 1 2 430.932 4.594 50 0 IJAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012866091 522512358 /nfs/dbraw/zinc/51/23/58/522512358.db2.gz MBPYIORHRCQZTE-LJQANCHMSA-N 1 2 430.932 4.594 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[NH+]1CCC(C)CC1)S2 ZINC000022853290 522534470 /nfs/dbraw/zinc/53/44/70/522534470.db2.gz URMQYSSKDVRDAV-MRXNPFEDSA-N 1 2 435.391 4.643 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)[N@H+](Cc1nc(-c3ccccc3)no1)CC2 ZINC000020653665 523048998 /nfs/dbraw/zinc/04/89/98/523048998.db2.gz FCDAYFFDGNWPQH-VWLOTQADSA-N 1 2 443.503 4.607 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)[N@@H+](Cc1nc(-c3ccccc3)no1)CC2 ZINC000020653665 523049007 /nfs/dbraw/zinc/04/90/07/523049007.db2.gz FCDAYFFDGNWPQH-VWLOTQADSA-N 1 2 443.503 4.607 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1cccc(Cl)c1)CC2 ZINC000013056055 523050798 /nfs/dbraw/zinc/05/07/98/523050798.db2.gz ZEGSTEWTHDNWGJ-VWLOTQADSA-N 1 2 436.939 4.943 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1cccc(Cl)c1)CC2 ZINC000013056055 523050807 /nfs/dbraw/zinc/05/08/07/523050807.db2.gz ZEGSTEWTHDNWGJ-VWLOTQADSA-N 1 2 436.939 4.943 50 0 IJAALO COc1ccc(-c2nc(C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)cs2)cc1OC ZINC000012547200 523190284 /nfs/dbraw/zinc/19/02/84/523190284.db2.gz KFYJAEBQRWXNBY-OAHLLOKOSA-N 1 2 434.521 4.504 50 0 IJAALO COc1ccc(-c2nc(CC(=O)Nc3nc(C[NH+]4CCC(C)CC4)cs3)cs2)cc1 ZINC000014248239 523197383 /nfs/dbraw/zinc/19/73/83/523197383.db2.gz PVKLRFLVNHYFJB-UHFFFAOYSA-N 1 2 442.610 4.688 50 0 IJAALO COc1ccc(-c2nc(C[NH+]3CCN(c4ccccc4Cl)CC3)c(C)o2)c(OC)c1 ZINC000020601348 523204652 /nfs/dbraw/zinc/20/46/52/523204652.db2.gz VOEHMLMXVCQYOB-UHFFFAOYSA-N 1 2 427.932 4.643 50 0 IJAALO COc1ccc(C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)cc1OCc1ccccc1 ZINC000023282066 524033828 /nfs/dbraw/zinc/03/38/28/524033828.db2.gz RRCVCIOVKDKJIV-UHFFFAOYSA-N 1 2 430.548 4.799 50 0 IJAALO Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000035887758 524472411 /nfs/dbraw/zinc/47/24/11/524472411.db2.gz VGWRIPDEIICREI-UHFFFAOYSA-N 1 2 434.971 4.608 50 0 IJAALO C[C@H](NC(=O)Cc1coc2ccc3ccccc3c12)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012781427 524992028 /nfs/dbraw/zinc/99/20/28/524992028.db2.gz NFNIPJBICOBPEU-UZTOHYMASA-N 1 2 428.532 4.707 50 0 IJAALO Cc1ccc(NC(=O)C2CC[NH+](Cc3noc(-c4ccc(F)cc4)n3)CC2)cc1Cl ZINC000021724463 525028573 /nfs/dbraw/zinc/02/85/73/525028573.db2.gz HRJTUDLDZSMNLM-UHFFFAOYSA-N 1 2 428.895 4.688 50 0 IJAALO C[C@@H](NC(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl ZINC000022917458 525107028 /nfs/dbraw/zinc/10/70/28/525107028.db2.gz HGSQYOQVHVOMNE-OAHLLOKOSA-N 1 2 440.802 4.642 50 0 IJAALO C[C@@H](NC(=O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl ZINC000022917458 525107033 /nfs/dbraw/zinc/10/70/33/525107033.db2.gz HGSQYOQVHVOMNE-OAHLLOKOSA-N 1 2 440.802 4.642 50 0 IJAALO Cc1c(C(=O)N2CC[NH+](C)CC2)sc2nc(C)nc(N(C)c3ccc(C(C)C)cc3)c12 ZINC000020765450 525582897 /nfs/dbraw/zinc/58/28/97/525582897.db2.gz HBOHSAAZQHFNIZ-UHFFFAOYSA-N 1 2 437.613 4.587 50 0 IJAALO Cc1ccc(-c2nc(C[NH+]3CCC(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)no2)cc1 ZINC000021724414 525808341 /nfs/dbraw/zinc/80/83/41/525808341.db2.gz YUEWBZNUJWBOOP-UHFFFAOYSA-N 1 2 444.457 4.915 50 0 IJAALO Cc1ccc(-c2nc(C[N@@H+]3CCC[C@H](C(=O)Nc4ccccc4C(F)(F)F)C3)no2)cc1 ZINC000021356474 525810983 /nfs/dbraw/zinc/81/09/83/525810983.db2.gz 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COc1ccccc1C[N@@H+]1CCc2nc(SCc3c(C)cc(C)cc3C)[nH]c(=O)c2C1 ZINC000033287267 557064187 /nfs/dbraw/zinc/06/41/87/557064187.db2.gz PVTVBPMOAIJATE-UHFFFAOYSA-N 1 2 435.593 4.967 50 0 IJAALO COc1ccccc1C[N@H+]1CCc2nc(SCc3c(C)cc(C)cc3C)[nH]c(=O)c2C1 ZINC000033287267 557064188 /nfs/dbraw/zinc/06/41/88/557064188.db2.gz PVTVBPMOAIJATE-UHFFFAOYSA-N 1 2 435.593 4.967 50 0 IJAALO COc1ccc(CNC(=O)CSc2[nH+]ccc3c2ccn3Cc2ccccc2)cc1OC ZINC000033298420 557074233 /nfs/dbraw/zinc/07/42/33/557074233.db2.gz VSELSEPHZDFQMU-UHFFFAOYSA-N 1 2 447.560 4.510 50 0 IJAALO C[C@H](c1nc2ccccc2s1)[NH+]1CCN(Cn2nc(-c3ccccc3)[nH]c2=S)CC1 ZINC000023849577 557120694 /nfs/dbraw/zinc/12/06/94/557120694.db2.gz NBJQRPOORKWRMC-MRXNPFEDSA-N 1 2 436.610 4.554 50 0 IJAALO COc1ccc(NC(=O)[C@H](Sc2[nH+]cnc3c2cnn3-c2ccccc2)C(C)C)cc1 ZINC000024770320 557136817 /nfs/dbraw/zinc/13/68/17/557136817.db2.gz DXYNWIZFSBTNCS-HXUWFJFHSA-N 1 2 433.537 4.580 50 0 IJAALO CCc1[nH+]c(SCC(=O)N2CCc3sccc3C2)nc(N)c1-c1ccc(Cl)cc1 ZINC000024987774 557186851 /nfs/dbraw/zinc/18/68/51/557186851.db2.gz WOFLUSCUZSDUMW-UHFFFAOYSA-N 1 2 445.013 4.680 50 0 IJAALO COc1ccc(C)cc1NC(=O)NCCn1c(CCc2ccccc2)[nH+]c2ccccc21 ZINC000033252159 557327617 /nfs/dbraw/zinc/32/76/17/557327617.db2.gz ITHUQVBGIUNIKS-UHFFFAOYSA-N 1 2 428.536 4.960 50 0 IJAALO Cc1nc(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000033511730 557403653 /nfs/dbraw/zinc/40/36/53/557403653.db2.gz SJAPOSLFEOXHTQ-GOSISDBHSA-N 1 2 440.607 4.934 50 0 IJAALO O=C(/C=C/c1ccc(OCc2ccccc2)cc1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000027146139 557530569 /nfs/dbraw/zinc/53/05/69/557530569.db2.gz UAOQGHWYTOODRG-XOJVXBCLSA-N 1 2 448.588 4.530 50 0 IJAALO CCc1[nH+]c2ccccc2n1C[C@@H](O)COc1ccc2ccccc2c1Br ZINC000001471173 568821685 /nfs/dbraw/zinc/82/16/85/568821685.db2.gz ZOYXISIRYJLHSP-MRXNPFEDSA-N 1 2 425.326 4.954 50 0 IJAALO COc1ccc(C[N@H+](C)Cc2nc(=O)c3c([nH]2)sc(C)c3-c2ccc(C)cc2)cc1OC ZINC000016590777 568924656 /nfs/dbraw/zinc/92/46/56/568924656.db2.gz DMQHHRQOJACCBN-UHFFFAOYSA-N 1 2 449.576 4.918 50 0 IJAALO COc1ccc(C[N@@H+](C)Cc2nc(=O)c3c([nH]2)sc(C)c3-c2ccc(C)cc2)cc1OC ZINC000016590777 568924657 /nfs/dbraw/zinc/92/46/57/568924657.db2.gz DMQHHRQOJACCBN-UHFFFAOYSA-N 1 2 449.576 4.918 50 0 IJAALO CC(C)CNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072188 568945853 /nfs/dbraw/zinc/94/58/53/568945853.db2.gz MYLSNLLQZHSZGQ-UHFFFAOYSA-N 1 2 448.542 4.926 50 0 IJAALO CC(C)CNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072188 568945855 /nfs/dbraw/zinc/94/58/55/568945855.db2.gz MYLSNLLQZHSZGQ-UHFFFAOYSA-N 1 2 448.542 4.926 50 0 IJAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073581 568946601 /nfs/dbraw/zinc/94/66/01/568946601.db2.gz DLWIZGRCPNFWCP-XUZZJYLKSA-N 1 2 447.579 4.964 50 0 IJAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073581 568946602 /nfs/dbraw/zinc/94/66/02/568946602.db2.gz DLWIZGRCPNFWCP-XUZZJYLKSA-N 1 2 447.579 4.964 50 0 IJAALO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccc(F)cc2)Cc2ccc(F)cc2F)cc1 ZINC000036104206 568953024 /nfs/dbraw/zinc/95/30/24/568953024.db2.gz PCUFMSCBHJLUGQ-NRFANRHFSA-N 1 2 431.454 4.555 50 0 IJAALO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2ccc(F)cc2)Cc2ccc(F)cc2F)cc1 ZINC000036104206 568953025 /nfs/dbraw/zinc/95/30/25/568953025.db2.gz PCUFMSCBHJLUGQ-NRFANRHFSA-N 1 2 431.454 4.555 50 0 IJAALO CCc1ccc(NC(=O)N2CCN(c3cc(C)[nH+]c(Nc4ccc(C)cc4)n3)CC2)cc1 ZINC000064800276 568961280 /nfs/dbraw/zinc/96/12/80/568961280.db2.gz WGBXLEHAPPLJIE-UHFFFAOYSA-N 1 2 430.556 4.754 50 0 IJAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NC[C@@H](C)CC)C3CCCC3)CC2)cc1 ZINC000036254442 568984768 /nfs/dbraw/zinc/98/47/68/568984768.db2.gz WWRHBDATEKPUEV-OFVILXPXSA-N 1 2 441.660 4.508 50 0 IJAALO COc1ccc([C@@H]2CC(c3ccccc3F)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036341216 569079202 /nfs/dbraw/zinc/07/92/02/569079202.db2.gz SAVKIFUNMQVHET-SANMLTNESA-N 1 2 443.522 4.570 50 0 IJAALO COc1ccc([C@@H]2CC(c3ccccc3F)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000036341216 569079203 /nfs/dbraw/zinc/07/92/03/569079203.db2.gz SAVKIFUNMQVHET-SANMLTNESA-N 1 2 443.522 4.570 50 0 IJAALO Cc1ccc(-c2cc(C(=O)NCc3ccccc3Cn3cc[nH+]c3)c3c(C)noc3n2)s1 ZINC000036392526 569098245 /nfs/dbraw/zinc/09/82/45/569098245.db2.gz BIXNHCFDSMQDAJ-UHFFFAOYSA-N 1 2 443.532 4.743 50 0 IJAALO O=C(C[NH+]1CCC(c2nc(-c3cccc(F)c3)no2)CC1)Nc1ccccc1C(F)(F)F ZINC000065184157 569114072 /nfs/dbraw/zinc/11/40/72/569114072.db2.gz RWZXMYQTTNAGNA-UHFFFAOYSA-N 1 2 448.420 4.713 50 0 IJAALO COc1ccc(Br)cc1C[N@H+](C)[C@H](C)C(=O)Nc1ccc(F)cc1Cl ZINC000013133800 569125541 /nfs/dbraw/zinc/12/55/41/569125541.db2.gz OHHMNBAZWJGCBC-LLVKDONJSA-N 1 2 429.717 4.709 50 0 IJAALO COc1ccc(Br)cc1C[N@@H+](C)[C@H](C)C(=O)Nc1ccc(F)cc1Cl ZINC000013133800 569125543 /nfs/dbraw/zinc/12/55/43/569125543.db2.gz OHHMNBAZWJGCBC-LLVKDONJSA-N 1 2 429.717 4.709 50 0 IJAALO CN(C(=O)Nc1cccc(-c2[nH+]ccn2C)c1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000170609729 569144746 /nfs/dbraw/zinc/14/47/46/569144746.db2.gz JTNSKHAINFCOIW-RTBURBONSA-N 1 2 431.323 4.516 50 0 IJAALO C[C@H](NC(=O)c1ccc(F)cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000016891296 569165672 /nfs/dbraw/zinc/16/56/72/569165672.db2.gz BCFJHHKVTVDGLP-SBUREZEXSA-N 1 2 441.547 4.708 50 0 IJAALO Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)[nH+]1 ZINC000017013272 569170861 /nfs/dbraw/zinc/17/08/61/569170861.db2.gz FCXHAGJRQXKRGI-UHFFFAOYSA-N 1 2 426.318 4.609 50 0 IJAALO CC(C)CC(=O)N(C)Cc1nn(-c2ccccc2)c2c1C[N@H+](Cc1cccc(F)c1)CC2 ZINC000037376627 569185493 /nfs/dbraw/zinc/18/54/93/569185493.db2.gz PKMVADRYUNPUAM-UHFFFAOYSA-N 1 2 434.559 4.574 50 0 IJAALO CC(C)CC(=O)N(C)Cc1nn(-c2ccccc2)c2c1C[N@@H+](Cc1cccc(F)c1)CC2 ZINC000037376627 569185494 /nfs/dbraw/zinc/18/54/94/569185494.db2.gz PKMVADRYUNPUAM-UHFFFAOYSA-N 1 2 434.559 4.574 50 0 IJAALO Cc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)cc1F ZINC000002453004 569305414 /nfs/dbraw/zinc/30/54/14/569305414.db2.gz GKSDKBSKJLRBDK-UHFFFAOYSA-N 1 2 427.892 4.647 50 0 IJAALO O=C(NCc1cn2cc(Br)ccc2[nH+]1)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F ZINC000078648454 569316741 /nfs/dbraw/zinc/31/67/41/569316741.db2.gz USYNCXNIDHWLLX-CABCVRRESA-N 1 2 438.247 4.536 50 0 IJAALO C[C@H](NC(=O)c1ccccc1F)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288878 569359249 /nfs/dbraw/zinc/35/92/49/569359249.db2.gz DCVOMSOFFQCGOX-SBUREZEXSA-N 1 2 441.547 4.708 50 0 IJAALO C[C@@H](NC(=O)c1cccc(F)c1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288886 569359442 /nfs/dbraw/zinc/35/94/42/569359442.db2.gz LPVILOVMOHCBRE-HXOBKFHXSA-N 1 2 441.547 4.708 50 0 IJAALO CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1c2ccccc2n(Cc2ccc(F)cc2Cl)c1C(=O)[O-] ZINC000020379512 569362566 /nfs/dbraw/zinc/36/25/66/569362566.db2.gz HYKSVLBMESNUFG-GOSISDBHSA-N 1 2 443.950 4.754 50 0 IJAALO CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1c2ccccc2n(Cc2ccc(F)cc2Cl)c1C(=O)[O-] ZINC000020379512 569362567 /nfs/dbraw/zinc/36/25/67/569362567.db2.gz HYKSVLBMESNUFG-GOSISDBHSA-N 1 2 443.950 4.754 50 0 IJAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cccc(C)c1 ZINC000096316822 569392907 /nfs/dbraw/zinc/39/29/07/569392907.db2.gz MNXYJZGFDCUUGQ-UHFFFAOYSA-N 1 2 446.620 4.840 50 0 IJAALO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccccc1F ZINC000096317208 569393252 /nfs/dbraw/zinc/39/32/52/569393252.db2.gz VIQXKNVPGXNOQL-IBGZPJMESA-N 1 2 440.607 4.977 50 0 IJAALO COCC[N@H+](Cc1nnc(-c2cccs2)o1)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000057293358 569430534 /nfs/dbraw/zinc/43/05/34/569430534.db2.gz OHMZCMCFJVAUHF-UHFFFAOYSA-N 1 2 448.548 4.699 50 0 IJAALO COCC[N@@H+](Cc1nnc(-c2cccs2)o1)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000057293358 569430535 /nfs/dbraw/zinc/43/05/35/569430535.db2.gz OHMZCMCFJVAUHF-UHFFFAOYSA-N 1 2 448.548 4.699 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@H](C)[N@H+](C)Cc2cccc(F)c2)sc2c1CC[C@@H](C)C2 ZINC000003380360 569448781 /nfs/dbraw/zinc/44/87/81/569448781.db2.gz OYFUGLAAPPJEMK-CABCVRRESA-N 1 2 432.561 4.648 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@H](C)[N@@H+](C)Cc2cccc(F)c2)sc2c1CC[C@@H](C)C2 ZINC000003380360 569448782 /nfs/dbraw/zinc/44/87/82/569448782.db2.gz OYFUGLAAPPJEMK-CABCVRRESA-N 1 2 432.561 4.648 50 0 IJAALO CCCCc1[nH+]c2ccccc2n1CC(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C ZINC000007989784 569462098 /nfs/dbraw/zinc/46/20/98/569462098.db2.gz QURICDXJMGCECZ-UHFFFAOYSA-N 1 2 429.568 4.840 50 0 IJAALO Cc1ccc(C)c(-n2ccnc2SCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000008707610 569470603 /nfs/dbraw/zinc/47/06/03/569470603.db2.gz JEUIFPJYTNNRSH-LJQANCHMSA-N 1 2 431.565 4.644 50 0 IJAALO COc1ccc(CN(C)C(=O)c2ccc(OCc3cn4cccc(C)c4[nH+]3)cc2)c(OC)c1 ZINC000008725506 569472131 /nfs/dbraw/zinc/47/21/31/569472131.db2.gz NCULWRBTIDPMDN-UHFFFAOYSA-N 1 2 445.519 4.511 50 0 IJAALO CC1CC[NH+](Cc2nc3scc(-c4cccs4)c3c(=O)n2C[C@H]2CCCCO2)CC1 ZINC000008727515 569472386 /nfs/dbraw/zinc/47/23/86/569472386.db2.gz FENJWRHDLXXIMV-QGZVFWFLSA-N 1 2 443.638 4.988 50 0 IJAALO O=C(CCn1cc[nH+]c1)Nc1cccc(C(=O)N[C@H](c2cccs2)c2ccc(F)cc2)c1 ZINC000040157996 569494469 /nfs/dbraw/zinc/49/44/69/569494469.db2.gz SVODULZRYIMCOW-QHCPKHFHSA-N 1 2 448.523 4.632 50 0 IJAALO O=c1cc(CSc2[nH+]cnc3c2cnn3-c2ccccc2)c2cc3c(cc2o1)CCC3 ZINC000009125931 569504777 /nfs/dbraw/zinc/50/47/77/569504777.db2.gz SOKTXWBHUYOKHY-UHFFFAOYSA-N 1 2 426.501 4.703 50 0 IJAALO Cc1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)c(F)c1 ZINC000009127282 569505142 /nfs/dbraw/zinc/50/51/42/569505142.db2.gz KIRFVZFAVVLXSN-CQSZACIVSA-N 1 2 447.967 4.722 50 0 IJAALO O=C(Cc1ccc(F)cc1)N(CCCn1cc[nH+]c1)c1nc2c(cccc2Cl)s1 ZINC000010337707 569581375 /nfs/dbraw/zinc/58/13/75/569581375.db2.gz ZMISYTMZQZOGFK-UHFFFAOYSA-N 1 2 428.920 4.951 50 0 IJAALO O=C(c1ccc(Cn2cc[nH+]c2)cc1)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 ZINC000077177406 569585756 /nfs/dbraw/zinc/58/57/56/569585756.db2.gz MGXZNWHLJVOSMG-IBGZPJMESA-N 1 2 447.539 4.609 50 0 IJAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)c3cncc(Br)c3)cc12 ZINC000003648806 132266892 /nfs/dbraw/zinc/26/68/92/132266892.db2.gz 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COc1cccc2sc(N(CCCn3cc[nH+]c3)C(=O)c3ccc(Cl)s3)nc21 ZINC000010381544 569581591 /nfs/dbraw/zinc/58/15/91/569581591.db2.gz HKKWCAYJYBLDKP-UHFFFAOYSA-N 1 2 432.958 4.953 50 0 IJAALO CCc1cccc2sc(N(CCCn3cc[nH+]c3)C(=O)c3ccc4c(c3)OCCO4)nc21 ZINC000010381541 569581637 /nfs/dbraw/zinc/58/16/37/569581637.db2.gz DOFAYFUWWXPWRR-UHFFFAOYSA-N 1 2 448.548 4.564 50 0 IJAALO COc1ccc(C)c2sc(N(CCCn3cc[nH+]c3)C(=O)Cc3ccc(F)cc3)nc21 ZINC000010381616 569581700 /nfs/dbraw/zinc/58/17/00/569581700.db2.gz VAVVSJXJPBPOAT-UHFFFAOYSA-N 1 2 438.528 4.615 50 0 IJAALO CN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000055073856 193934738 /nfs/dbraw/zinc/93/47/38/193934738.db2.gz NISDSWLFAQXBKN-MOPGFXCFSA-N 1 2 426.479 4.668 50 0 IJAALO CN(C)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000055073856 193934741 /nfs/dbraw/zinc/93/47/41/193934741.db2.gz NISDSWLFAQXBKN-MOPGFXCFSA-N 1 2 426.479 4.668 50 0 IJAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)/C=C/c2ccccc2)CC1 ZINC000006705128 132278196 /nfs/dbraw/zinc/27/81/96/132278196.db2.gz IEMJYDNGOSTJFH-BUHFOSPRSA-N 1 2 426.564 4.685 50 0 IJAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC[C@H](C)C3)cc12 ZINC000009598027 132322920 /nfs/dbraw/zinc/32/29/20/132322920.db2.gz GBGDVNHLDAYQQU-IBGZPJMESA-N 1 2 436.600 4.757 50 0 IJAALO C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013069967 132344025 /nfs/dbraw/zinc/34/40/25/132344025.db2.gz DLFPQAULBXELBW-CQSZACIVSA-N 1 2 445.407 4.873 50 0 IJAALO CCCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@@H](C)C(=O)OCC ZINC000035844996 520155695 /nfs/dbraw/zinc/15/56/95/520155695.db2.gz RJHCFQHXFVTWSH-QFIPXVFZSA-N 1 2 442.600 4.603 50 0 IJAALO CCCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@@H](C)C(=O)OCC ZINC000035844996 520155704 /nfs/dbraw/zinc/15/57/04/520155704.db2.gz RJHCFQHXFVTWSH-QFIPXVFZSA-N 1 2 442.600 4.603 50 0 IJAALO CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022673969 521411373 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430.932 4.594 50 0 IJAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000012866097 522512116 /nfs/dbraw/zinc/51/21/16/522512116.db2.gz MBPYIORHRCQZTE-IBGZPJMESA-N 1 2 430.932 4.594 50 0 IJAALO COc1cc(OC)cc([C@@H](NC(=O)c2sc3sccc3c2Cl)c2[nH+]ccn2C)c1 ZINC000012739472 522876527 /nfs/dbraw/zinc/87/65/27/522876527.db2.gz PKDLBFMYBAUHEI-MRXNPFEDSA-N 1 2 447.969 4.886 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](C)N(c1[nH+]cnc3c1cnn3-c1ccc(C)cc1C)CC2 ZINC000035681992 523037834 /nfs/dbraw/zinc/03/78/34/523037834.db2.gz WYSGKNCCOCJXAB-QGZVFWFLSA-N 1 2 429.524 4.573 50 0 IJAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N3CCCCC3)CC2)c1 ZINC000021159555 524112389 /nfs/dbraw/zinc/11/23/89/524112389.db2.gz SXYCAYAQYNCOLA-UHFFFAOYSA-N 1 2 430.596 4.930 50 0 IJAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022798190 524159330 /nfs/dbraw/zinc/15/93/30/524159330.db2.gz XALDRAJQIJCLGR-PSVMIJIFSA-N 1 2 439.603 4.612 50 0 IJAALO C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000022798190 524159336 /nfs/dbraw/zinc/15/93/36/524159336.db2.gz XALDRAJQIJCLGR-PSVMIJIFSA-N 1 2 439.603 4.612 50 0 IJAALO Cc1cc(Cn2c(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c3c2=O)on1 ZINC000012614043 524922817 /nfs/dbraw/zinc/92/28/17/524922817.db2.gz FVHGRKNBEOFWMP-UHFFFAOYSA-N 1 2 426.567 4.517 50 0 IJAALO Cc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)Cc3ccc(C)c(C)c3)nc21 ZINC000022714640 524999510 /nfs/dbraw/zinc/99/95/10/524999510.db2.gz MKYGEYGWCKSDQK-UHFFFAOYSA-N 1 2 437.609 4.520 50 0 IJAALO C[C@@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012550837 525117672 /nfs/dbraw/zinc/11/76/72/525117672.db2.gz ZYBOFYMMFIBWSA-CYBMUJFWSA-N 1 2 434.721 4.544 50 0 IJAALO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(C)CC2)cc1 ZINC000022917869 525211637 /nfs/dbraw/zinc/21/16/37/525211637.db2.gz HSMGNJFIAORGRB-DEOSSOPVSA-N 1 2 449.620 4.963 50 0 IJAALO Cc1cc(Br)cc(Cl)c1OCC(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012549585 526158645 /nfs/dbraw/zinc/15/86/45/526158645.db2.gz YNBRZMKZDSKCPZ-AWEZNQCLSA-N 1 2 448.748 4.853 50 0 IJAALO Cc1cc(Br)cc(Cl)c1OCC(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012549583 526158766 /nfs/dbraw/zinc/15/87/66/526158766.db2.gz YNBRZMKZDSKCPZ-CQSZACIVSA-N 1 2 448.748 4.853 50 0 IJAALO Cc1ccc2c(c1)C[N@@H+](CC(=O)N1CCC(c3ccncc3)CC1)C[C@H](c1ccsc1)O2 ZINC000012098523 526164237 /nfs/dbraw/zinc/16/42/37/526164237.db2.gz OOHQNAYLRLLDEF-RUZDIDTESA-N 1 2 447.604 4.793 50 0 IJAALO Cc1ccc2c(c1)C[N@H+](CC(=O)N1CCC(c3ccncc3)CC1)C[C@H](c1ccsc1)O2 ZINC000012098523 526164246 /nfs/dbraw/zinc/16/42/46/526164246.db2.gz OOHQNAYLRLLDEF-RUZDIDTESA-N 1 2 447.604 4.793 50 0 IJAALO C[C@H](c1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000012522847 526188287 /nfs/dbraw/zinc/18/82/87/526188287.db2.gz KDLVVMZJYHYMDN-SFHLNBCPSA-N 1 2 441.645 4.601 50 0 IJAALO Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C[N@@H+]1CCCN(C(=O)c2ccco2)CC1 ZINC000012454997 526730157 /nfs/dbraw/zinc/73/01/57/526730157.db2.gz QDCKPOOAISQCHI-UHFFFAOYSA-N 1 2 433.430 4.610 50 0 IJAALO Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C[N@H+]1CCCN(C(=O)c2ccco2)CC1 ZINC000012454997 526730160 /nfs/dbraw/zinc/73/01/60/526730160.db2.gz QDCKPOOAISQCHI-UHFFFAOYSA-N 1 2 433.430 4.610 50 0 IJAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1)c1cccc2ccccc21 ZINC000022767523 527223913 /nfs/dbraw/zinc/22/39/13/527223913.db2.gz LLYKLSRTZVYOIG-DEOSSOPVSA-N 1 2 448.613 4.979 50 0 IJAALO O=S(=O)(NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1)c1cccc2ccccc21 ZINC000022767523 527223917 /nfs/dbraw/zinc/22/39/17/527223917.db2.gz LLYKLSRTZVYOIG-DEOSSOPVSA-N 1 2 448.613 4.979 50 0 IJAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000012676087 527544887 /nfs/dbraw/zinc/54/48/87/527544887.db2.gz UQNVOAGOVIHVDL-FQEVSTJZSA-N 1 2 431.565 4.874 50 0 IJAALO Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[N@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000012676087 527544895 /nfs/dbraw/zinc/54/48/95/527544895.db2.gz UQNVOAGOVIHVDL-FQEVSTJZSA-N 1 2 431.565 4.874 50 0 IJAALO O=C(/C=C\c1ccc(SC(F)(F)F)cc1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000096947849 527656210 /nfs/dbraw/zinc/65/62/10/527656210.db2.gz XUDAHTWJZKYCSP-CTEOGUNLSA-N 1 2 442.528 4.563 50 0 IJAALO CCc1ccccc1Nc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c2ccccc2n1 ZINC000009680745 535964063 /nfs/dbraw/zinc/96/40/63/535964063.db2.gz FRUTWWJOOLWNQZ-UHFFFAOYSA-N 1 2 437.547 4.898 50 0 IJAALO Fc1cccc(-c2nnc([C@@H]3CC34CC[NH+](Cc3nc(Cc5ccccc5)no3)CC4)o2)c1 ZINC000071890579 555747284 /nfs/dbraw/zinc/74/72/84/555747284.db2.gz IIADKKKNOPSJED-FQEVSTJZSA-N 1 2 445.498 4.619 50 0 IJAALO O=C(NCc1ccncc1)[C@@H]1CCCN(c2[nH+]c3ccccc3n2CC2CCCCC2)C1 ZINC000034906556 555920627 /nfs/dbraw/zinc/92/06/27/555920627.db2.gz GSURUMMRLXPIHU-JOCHJYFZSA-N 1 2 431.584 4.544 50 0 IJAALO O=C(C[NH+]1CCCCC1)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl ZINC000008441397 556176843 /nfs/dbraw/zinc/17/68/43/556176843.db2.gz ZLYPXKYAVPZGFR-UHFFFAOYSA-N 1 2 435.749 4.758 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CCC[C@@H](C(=O)c2cccc(OC(C)C)c2)C1 ZINC000011664715 556345316 /nfs/dbraw/zinc/34/53/16/556345316.db2.gz YVTZPXILXWURPB-OAQYLSRUSA-N 1 2 433.552 4.644 50 0 IJAALO C[N@H+](Cc1cc(C2CC2)n[nH]1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000011935937 556378202 /nfs/dbraw/zinc/37/82/02/556378202.db2.gz XREPHZGSYVZDMX-UHFFFAOYSA-N 1 2 441.535 4.560 50 0 IJAALO C[N@@H+](Cc1cc(C2CC2)n[nH]1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000011935937 556378206 /nfs/dbraw/zinc/37/82/06/556378206.db2.gz XREPHZGSYVZDMX-UHFFFAOYSA-N 1 2 441.535 4.560 50 0 IJAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)cs1)c1ccccc1 ZINC000012975762 556421334 /nfs/dbraw/zinc/42/13/34/556421334.db2.gz DXKZOJLESQFFRI-NRFANRHFSA-N 1 2 435.549 4.936 50 0 IJAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)cs1)c1ccccc1 ZINC000012975762 556421339 /nfs/dbraw/zinc/42/13/39/556421339.db2.gz DXKZOJLESQFFRI-NRFANRHFSA-N 1 2 435.549 4.936 50 0 IJAALO Cn1c(=S)n(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)nc1-c1ccc(Cl)cc1 ZINC000013073155 556454369 /nfs/dbraw/zinc/45/43/69/556454369.db2.gz KGEKQFRVVRYTQC-SFHVURJKSA-N 1 2 442.972 4.837 50 0 IJAALO Cn1c(=S)n(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)nc1-c1ccc(Cl)cc1 ZINC000013073155 556454372 /nfs/dbraw/zinc/45/43/72/556454372.db2.gz KGEKQFRVVRYTQC-SFHVURJKSA-N 1 2 442.972 4.837 50 0 IJAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)c1 ZINC000013128146 556477520 /nfs/dbraw/zinc/47/75/20/556477520.db2.gz GFVAKOMMEMHCHN-KRWDZBQOSA-N 1 2 437.521 4.599 50 0 IJAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)c1 ZINC000013128146 556477522 /nfs/dbraw/zinc/47/75/22/556477522.db2.gz GFVAKOMMEMHCHN-KRWDZBQOSA-N 1 2 437.521 4.599 50 0 IJAALO COCc1ccc(C[N@@H+]2CCOc3ccc([C@@H](O)c4c(F)cccc4Cl)cc3C2)o1 ZINC000014997603 556478641 /nfs/dbraw/zinc/47/86/41/556478641.db2.gz OYQQKFNORHDOPV-HSZRJFAPSA-N 1 2 431.891 4.695 50 0 IJAALO COCc1ccc(C[N@H+]2CCOc3ccc([C@@H](O)c4c(F)cccc4Cl)cc3C2)o1 ZINC000014997603 556478643 /nfs/dbraw/zinc/47/86/43/556478643.db2.gz OYQQKFNORHDOPV-HSZRJFAPSA-N 1 2 431.891 4.695 50 0 IJAALO CCCCOCCN(C(=O)Cc1cn2cccc(C)c2[nH+]1)c1ccccc1Br ZINC000072288722 556482198 /nfs/dbraw/zinc/48/21/98/556482198.db2.gz UFBIPLDPKQLTAL-UHFFFAOYSA-N 1 2 444.373 4.798 50 0 IJAALO O=C(Cc1cn2ccccc2[nH+]1)N[C@@H](c1ccccc1)c1ccc2[nH]c(C(F)(F)F)nc2c1 ZINC000029955847 556487219 /nfs/dbraw/zinc/48/72/19/556487219.db2.gz ZYYJNZQQLIYCIH-QFIPXVFZSA-N 1 2 449.436 4.678 50 0 IJAALO O=C(Cc1cn2ccccc2[nH+]1)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 ZINC000029955847 556487227 /nfs/dbraw/zinc/48/72/27/556487227.db2.gz ZYYJNZQQLIYCIH-QFIPXVFZSA-N 1 2 449.436 4.678 50 0 IJAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000013163928 556495097 /nfs/dbraw/zinc/49/50/97/556495097.db2.gz RDNGYYZXYXPOLQ-HSZRJFAPSA-N 1 2 449.967 4.568 50 0 IJAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000013163928 556495100 /nfs/dbraw/zinc/49/51/00/556495100.db2.gz RDNGYYZXYXPOLQ-HSZRJFAPSA-N 1 2 449.967 4.568 50 0 IJAALO Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3nc(C[NH+]4CCCCC4)cs3)c12 ZINC000030582832 556498622 /nfs/dbraw/zinc/49/86/22/556498622.db2.gz QJLBYNNSENZKBA-UHFFFAOYSA-N 1 2 446.580 4.638 50 0 IJAALO CCOc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@H](C)C3)cc1 ZINC000015946838 556567792 /nfs/dbraw/zinc/56/77/92/556567792.db2.gz XSLGFMQMIQWGTP-INIZCTEOSA-N 1 2 441.597 4.558 50 0 IJAALO CC(C)(C)OC(=O)NC[C@@H]1CCCC[N@@H+]1Cc1nnc(-c2ccc(Cl)cc2Cl)o1 ZINC000060269116 556601051 /nfs/dbraw/zinc/60/10/51/556601051.db2.gz URHRIEGOOBKRCV-AWEZNQCLSA-N 1 2 441.359 4.923 50 0 IJAALO CC(C)(C)OC(=O)NC[C@@H]1CCCC[N@H+]1Cc1nnc(-c2ccc(Cl)cc2Cl)o1 ZINC000060269116 556601053 /nfs/dbraw/zinc/60/10/53/556601053.db2.gz URHRIEGOOBKRCV-AWEZNQCLSA-N 1 2 441.359 4.923 50 0 IJAALO Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)[N@H+](C)Cc1cccc(Br)c1 ZINC000016677719 556622605 /nfs/dbraw/zinc/62/26/05/556622605.db2.gz OLTPEZCPQXVRDX-JOCHJYFZSA-N 1 2 448.368 4.955 50 0 IJAALO Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)[N@@H+](C)Cc1cccc(Br)c1 ZINC000016677719 556622607 /nfs/dbraw/zinc/62/26/07/556622607.db2.gz OLTPEZCPQXVRDX-JOCHJYFZSA-N 1 2 448.368 4.955 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 ZINC000033788550 556635182 /nfs/dbraw/zinc/63/51/82/556635182.db2.gz CUHMMJPLRJEUJN-UHFFFAOYSA-N 1 2 443.595 4.964 50 0 IJAALO CC(C)CNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)n1 ZINC000036065688 556710498 /nfs/dbraw/zinc/71/04/98/556710498.db2.gz WHRAHSXSCDUADF-UHFFFAOYSA-N 1 2 448.542 4.926 50 0 IJAALO CC(C)CNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)n1 ZINC000036065688 556710501 /nfs/dbraw/zinc/71/05/01/556710501.db2.gz WHRAHSXSCDUADF-UHFFFAOYSA-N 1 2 448.542 4.926 50 0 IJAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ccccc2)CC1)N1CCCCC1 ZINC000072328389 556725588 /nfs/dbraw/zinc/72/55/88/556725588.db2.gz ORNYQEZYNGRWLC-UHFFFAOYSA-N 1 2 434.971 4.841 50 0 IJAALO O[C@H](Cc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1cccn1-c1cccnc1)CCO2 ZINC000055107409 556734866 /nfs/dbraw/zinc/73/48/66/556734866.db2.gz GBRCKPGGVJUJNV-AREMUKBSSA-N 1 2 425.532 4.543 50 0 IJAALO O[C@H](Cc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1cccn1-c1cccnc1)CCO2 ZINC000055107409 556734868 /nfs/dbraw/zinc/73/48/68/556734868.db2.gz GBRCKPGGVJUJNV-AREMUKBSSA-N 1 2 425.532 4.543 50 0 IJAALO COc1c(C)c[nH+]c(CN(C)C(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c32)c1C ZINC000058167497 556767046 /nfs/dbraw/zinc/76/70/46/556767046.db2.gz JECJNWPIBIBERF-UHFFFAOYSA-N 1 2 434.471 4.630 50 0 IJAALO C[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000058377515 556783707 /nfs/dbraw/zinc/78/37/07/556783707.db2.gz SOMIDSIHUPUOAD-WMZOPIPTSA-N 1 2 433.257 4.541 50 0 IJAALO C[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000058377515 556783709 /nfs/dbraw/zinc/78/37/09/556783709.db2.gz SOMIDSIHUPUOAD-WMZOPIPTSA-N 1 2 433.257 4.541 50 0 IJAALO C[C@@H](Cc1ccco1)NC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002502 556831000 /nfs/dbraw/zinc/83/10/00/556831000.db2.gz GJJQBVZNDLTRDS-FQEVSTJZSA-N 1 2 440.547 4.515 50 0 IJAALO O=C(NC1CCCCCCC1)[C@@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071263 556851657 /nfs/dbraw/zinc/85/16/57/556851657.db2.gz MKZNNWAWRGTTKK-OAHLLOKOSA-N 1 2 433.394 4.771 50 0 IJAALO Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019720570 556876300 /nfs/dbraw/zinc/87/63/00/556876300.db2.gz QNWPZXUJEQLBLJ-UHFFFAOYSA-N 1 2 430.335 4.915 50 0 IJAALO COc1ccc(-c2nc(C[N@@H+]3CCCOc4c(cccc4OC)C3)c(C)o2)c(OC)c1C ZINC000019809850 556918680 /nfs/dbraw/zinc/91/86/80/556918680.db2.gz CXJIGXSYEBLADO-UHFFFAOYSA-N 1 2 438.524 4.769 50 0 IJAALO COc1ccc(-c2nc(C[N@H+]3CCCOc4c(cccc4OC)C3)c(C)o2)c(OC)c1C ZINC000019809850 556918683 /nfs/dbraw/zinc/91/86/83/556918683.db2.gz CXJIGXSYEBLADO-UHFFFAOYSA-N 1 2 438.524 4.769 50 0 IJAALO Cc1ccc2c(=O)cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)oc2c1 ZINC000019897795 556940995 /nfs/dbraw/zinc/94/09/95/556940995.db2.gz ZXXSAHKEAQUKLK-UHFFFAOYSA-N 1 2 438.527 4.649 50 0 IJAALO CN(C)c1nc(Cl)c(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)s1 ZINC000020325926 557008086 /nfs/dbraw/zinc/00/80/86/557008086.db2.gz ZMPFNCYETVLFLX-CYBMUJFWSA-N 1 2 431.911 4.976 50 0 IJAALO CN(C)c1nc(Cl)c(C[N@H+]2CCC[C@@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)s1 ZINC000020325926 557008090 /nfs/dbraw/zinc/00/80/90/557008090.db2.gz ZMPFNCYETVLFLX-CYBMUJFWSA-N 1 2 431.911 4.976 50 0 IJAALO O=C(Cc1c2ccccc2[nH]c1Sc1ccc(F)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033275339 557053826 /nfs/dbraw/zinc/05/38/26/557053826.db2.gz XXJKCGVUWOXHOP-UHFFFAOYSA-N 1 2 446.551 4.745 50 0 IJAALO O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(-n2cc[nH+]c2)nc1 ZINC000023055191 557060407 /nfs/dbraw/zinc/06/04/07/557060407.db2.gz OTBBZSWJRJHNTB-UHFFFAOYSA-N 1 2 429.427 4.586 50 0 IJAALO C[N@@H+](Cc1ccc(C(F)(F)F)cc1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000023384823 557090373 /nfs/dbraw/zinc/09/03/73/557090373.db2.gz IHTYZLVBHRRQHU-QHCPKHFHSA-N 1 2 441.453 4.715 50 0 IJAALO C[N@H+](Cc1ccc(C(F)(F)F)cc1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000023384823 557090375 /nfs/dbraw/zinc/09/03/75/557090375.db2.gz IHTYZLVBHRRQHU-QHCPKHFHSA-N 1 2 441.453 4.715 50 0 IJAALO O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000024050559 557134149 /nfs/dbraw/zinc/13/41/49/557134149.db2.gz AKNFKQZSDAMNMC-UHFFFAOYSA-N 1 2 437.478 4.794 50 0 IJAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023322730 557277299 /nfs/dbraw/zinc/27/72/99/557277299.db2.gz RARACUGFHGFFFU-VWLOTQADSA-N 1 2 438.930 4.792 50 0 IJAALO O=C(Cc1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000023325910 557310079 /nfs/dbraw/zinc/31/00/79/557310079.db2.gz AZEWOFOTUDPBTH-VWLOTQADSA-N 1 2 449.392 4.925 50 0 IJAALO COc1ccc(OC)c(NC(=O)CSc2[nH+]ccc3c2ccn3Cc2ccccc2)c1 ZINC000033298398 557330723 /nfs/dbraw/zinc/33/07/23/557330723.db2.gz UYBZEQNSUFKKQN-UHFFFAOYSA-N 1 2 433.533 4.833 50 0 IJAALO Cc1ccccc1C[N@@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)[C@H](C)c1ccccc1 ZINC000104965894 557469873 /nfs/dbraw/zinc/46/98/73/557469873.db2.gz VEINXIKAUHASHX-OFNKIYASSA-N 1 2 433.552 4.655 50 0 IJAALO Cc1ccccc1C[N@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)[C@H](C)c1ccccc1 ZINC000104965894 557469875 /nfs/dbraw/zinc/46/98/75/557469875.db2.gz VEINXIKAUHASHX-OFNKIYASSA-N 1 2 433.552 4.655 50 0 IJAALO CCOc1cccc([C@@H]2C[C@H]2C(=O)NC[C@@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000606422258 557635870 /nfs/dbraw/zinc/63/58/70/557635870.db2.gz HVDJPSDUWVYLFQ-NXCFDTQHSA-N 1 2 436.596 4.502 50 0 IJAALO Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@@H+](Cc2ccccc2)CC4)c1 ZINC000008599329 562954662 /nfs/dbraw/zinc/95/46/62/562954662.db2.gz VTNHLKAKESLGBF-UHFFFAOYSA-N 1 2 428.561 4.998 50 0 IJAALO Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@H+](Cc2ccccc2)CC4)c1 ZINC000008599329 562954663 /nfs/dbraw/zinc/95/46/63/562954663.db2.gz VTNHLKAKESLGBF-UHFFFAOYSA-N 1 2 428.561 4.998 50 0 IJAALO CCCOc1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OCC ZINC000016262200 568875118 /nfs/dbraw/zinc/87/51/18/568875118.db2.gz JRDSGXNEKADCSJ-NRFANRHFSA-N 1 2 427.932 4.780 50 0 IJAALO CCc1cccc(NC(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(C)cc3)CC2)c1 ZINC000035769340 568919889 /nfs/dbraw/zinc/91/98/89/568919889.db2.gz QRLPMNJWRHQCGY-UHFFFAOYSA-N 1 2 443.595 4.909 50 0 IJAALO CCC[N@H+](CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1cc(C)ccc1OC ZINC000016589860 568924343 /nfs/dbraw/zinc/92/43/43/568924343.db2.gz LUURWSFAPHDACH-UHFFFAOYSA-N 1 2 438.355 4.600 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1cc(C)ccc1OC ZINC000016589860 568924346 /nfs/dbraw/zinc/92/43/46/568924346.db2.gz LUURWSFAPHDACH-UHFFFAOYSA-N 1 2 438.355 4.600 50 0 IJAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(N3CCCCCCC3)c2c1C ZINC000006510295 568928030 /nfs/dbraw/zinc/92/80/30/568928030.db2.gz DNQZXTHNCXFJIF-UHFFFAOYSA-N 1 2 430.618 4.933 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)c4ccc(F)cc4Cl)CC3)cc(C)[nH+]2)cc1 ZINC000064800006 568961328 /nfs/dbraw/zinc/96/13/28/568961328.db2.gz UJPDUQNGYCQLKA-UHFFFAOYSA-N 1 2 439.922 4.592 50 0 IJAALO COCCN(Cc1[nH+]ccn1Cc1c(C)cc(C)cc1C)C(=O)c1ccc(Cl)cc1 ZINC000006724022 568964146 /nfs/dbraw/zinc/96/41/46/568964146.db2.gz XMHNBICKOKMRHL-UHFFFAOYSA-N 1 2 425.960 4.799 50 0 IJAALO COc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NN1C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000036341367 569079321 /nfs/dbraw/zinc/07/93/21/569079321.db2.gz NRJURFZFJRYGGX-VWLOTQADSA-N 1 2 443.522 4.570 50 0 IJAALO COc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NN1C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000036341367 569079322 /nfs/dbraw/zinc/07/93/22/569079322.db2.gz NRJURFZFJRYGGX-VWLOTQADSA-N 1 2 443.522 4.570 50 0 IJAALO COc1ccc(C)cc1NC(=O)N1CCC[C@@]2(C1)Nc1ccccc1NC2=[NH+]C(C)(C)C ZINC000065260141 569125030 /nfs/dbraw/zinc/12/50/30/569125030.db2.gz DTTAPDOZVNUGLF-VWLOTQADSA-N 1 2 435.572 4.914 50 0 IJAALO Cc1ccc2nc(-c3ccccn3)cc(C(=O)N3CC[NH+](Cc4cccs4)CC3)c2c1 ZINC000013321669 569155018 /nfs/dbraw/zinc/15/50/18/569155018.db2.gz ZETBCZATLLGBFE-UHFFFAOYSA-N 1 2 428.561 4.625 50 0 IJAALO Cc1nc2cc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(F)cc3)ccc2n1-c1ccccc1 ZINC000014399734 569158910 /nfs/dbraw/zinc/15/89/10/569158910.db2.gz WFAQJVLJDNQYEA-DEOSSOPVSA-N 1 2 439.494 4.726 50 0 IJAALO COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccccc1OC)N1NC=NC1=[NH+]2 ZINC000000638214 569185292 /nfs/dbraw/zinc/18/52/92/569185292.db2.gz VAIPNOUCMFOSDK-JWQCQUIFSA-N 1 2 438.487 4.508 50 0 IJAALO Cc1n[nH]c(C)c1CCC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000095475842 569372950 /nfs/dbraw/zinc/37/29/50/569372950.db2.gz YFBDMQFKICYKQV-RUZDIDTESA-N 1 2 436.987 4.546 50 0 IJAALO Cc1cc(Br)cc(C)c1NCc1[nH+]ccn1CC(=O)N1[C@H](C)CCC[C@@H]1C ZINC000096012844 569380249 /nfs/dbraw/zinc/38/02/49/569380249.db2.gz NLSMKIAOSKQFSE-CALCHBBNSA-N 1 2 433.394 4.664 50 0 IJAALO CSc1ccccc1NC(=O)C1CCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)CC1 ZINC000096124042 569385407 /nfs/dbraw/zinc/38/54/07/569385407.db2.gz DRGUKDJSLNNMKY-UHFFFAOYSA-N 1 2 443.576 4.998 50 0 IJAALO CCCc1ccc([C@H](C)NC(=O)C[NH+]2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 ZINC000096299975 569392035 /nfs/dbraw/zinc/39/20/35/569392035.db2.gz CXQOUNWHIZDHNJ-SFHVURJKSA-N 1 2 448.438 4.941 50 0 IJAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccc(F)cc1 ZINC000096316995 569392983 /nfs/dbraw/zinc/39/29/83/569392983.db2.gz NMEYUIUAZHEGMI-UHFFFAOYSA-N 1 2 441.595 4.522 50 0 IJAALO Cc1ccc(C)c(Cc2c(C)[nH+]c(CC(C)C)nc2N2CCN(C(=O)CC(C)C)CC2)c1 ZINC000096316977 569393003 /nfs/dbraw/zinc/39/30/03/569393003.db2.gz DCSPDTRWWPLSRY-UHFFFAOYSA-N 1 2 436.644 4.886 50 0 IJAALO CCc1[nH+]c([C@H](C)CC)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccccc1F ZINC000096317207 569393172 /nfs/dbraw/zinc/39/31/72/569393172.db2.gz HQRAUFMCIXYWOS-GOSISDBHSA-N 1 2 438.591 4.731 50 0 IJAALO Cc1c(C(=O)NCC2CCC(c3[nH+]c4ccccc4n3C)CC2)cnn1-c1ccccc1 ZINC000038671757 569466594 /nfs/dbraw/zinc/46/65/94/569466594.db2.gz ZNJNENHRIZZRFO-UHFFFAOYSA-N 1 2 427.552 4.771 50 0 IJAALO Cc1cccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(F)cc43)CC2)c1C ZINC000067288147 569467365 /nfs/dbraw/zinc/46/73/65/569467365.db2.gz LHKFULGAJMZMMC-UHFFFAOYSA-N 1 2 446.570 4.943 50 0 IJAALO C[C@@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008720175 569471505 /nfs/dbraw/zinc/47/15/05/569471505.db2.gz OQXWWBNVWOOJIB-HXUWFJFHSA-N 1 2 427.504 4.708 50 0 IJAALO COc1ccc(Br)cc1C[N@H+](C)[C@@H](C)C(=O)Nc1cc(Cl)ccc1OC ZINC000008754189 569473828 /nfs/dbraw/zinc/47/38/28/569473828.db2.gz OJBBVAIKZJAMBH-LBPRGKRZSA-N 1 2 441.753 4.579 50 0 IJAALO COc1ccc(Br)cc1C[N@@H+](C)[C@@H](C)C(=O)Nc1cc(Cl)ccc1OC ZINC000008754189 569473829 /nfs/dbraw/zinc/47/38/29/569473829.db2.gz OJBBVAIKZJAMBH-LBPRGKRZSA-N 1 2 441.753 4.579 50 0 IJAALO O=C(Nc1ccccc1)Nc1ccc(C(=O)NCc2ccccc2Cn2cc[nH+]c2)cc1 ZINC000040023583 569482717 /nfs/dbraw/zinc/48/27/17/569482717.db2.gz UNBXIJSGUYQFIL-UHFFFAOYSA-N 1 2 425.492 4.505 50 0 IJAALO CCOc1ccccc1-c1nc(C(=O)NCCCn2cc[nH+]c2)cc2c3ccccc3[nH]c21 ZINC000008918543 569486260 /nfs/dbraw/zinc/48/62/60/569486260.db2.gz VKIUOKHYPPOXEJ-UHFFFAOYSA-N 1 2 439.519 4.798 50 0 biogenic IJAALO CCNc1cc(C)[nH+]c(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)n1 ZINC000009573292 569547760 /nfs/dbraw/zinc/54/77/60/569547760.db2.gz PPJLELNIBHTXED-UHFFFAOYSA-N 1 2 426.318 4.975 50 0 IJAALO C[N@H+](CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009595360 569550716 /nfs/dbraw/zinc/55/07/16/569550716.db2.gz HCHJTOFCNSISEE-UHFFFAOYSA-N 1 2 437.927 4.563 50 0 IJAALO C[N@@H+](CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000009595360 569550717 /nfs/dbraw/zinc/55/07/17/569550717.db2.gz HCHJTOFCNSISEE-UHFFFAOYSA-N 1 2 437.927 4.563 50 0 IJAALO COc1cccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@@H+](Cc2ccccc2)CC4)c1 ZINC000009612073 569552801 /nfs/dbraw/zinc/55/28/01/569552801.db2.gz PMAJJWRGHROGIS-UHFFFAOYSA-N 1 2 444.560 4.698 50 0 IJAALO COc1cccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@H+](Cc2ccccc2)CC4)c1 ZINC000009612073 569552802 /nfs/dbraw/zinc/55/28/02/569552802.db2.gz PMAJJWRGHROGIS-UHFFFAOYSA-N 1 2 444.560 4.698 50 0 IJAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(Nc3ccccc3OC)c2c1C ZINC000009666068 569557613 /nfs/dbraw/zinc/55/76/13/569557613.db2.gz WYBCZMIBISJLTF-UHFFFAOYSA-N 1 2 440.569 4.915 50 0 IJAALO COc1ccc(Cl)c2sc(N(CCCn3cc[nH+]c3)C(=O)Cc3ccccc3)nc21 ZINC000010381627 569581705 /nfs/dbraw/zinc/58/17/05/569581705.db2.gz YADDGWHRQPIYMR-UHFFFAOYSA-N 1 2 440.956 4.821 50 0 IJAALO O=C(CCC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1 ZINC000004627510 132272633 /nfs/dbraw/zinc/27/26/33/132272633.db2.gz UPTFIIZNASIFGX-UHFFFAOYSA-N 1 2 429.845 4.678 50 0 IJAALO CC1CC[NH+](Cc2nc3scc(-c4cccs4)c3c(=O)n2C[C@H]2CCCO2)CC1 ZINC000012613924 521024695 /nfs/dbraw/zinc/02/46/95/521024695.db2.gz SNLPRCLBPOESDF-MRXNPFEDSA-N 1 2 429.611 4.597 50 0 IJAALO CCOC(=O)c1ccoc1CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000023483413 521562938 /nfs/dbraw/zinc/56/29/38/521562938.db2.gz BKMQALFEQXZTLJ-CYBMUJFWSA-N 1 2 434.949 4.605 50 0 IJAALO C[N@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1cc(Cl)cc2c1OCOC2 ZINC000012923964 522502086 /nfs/dbraw/zinc/50/20/86/522502086.db2.gz GOYSRBYQJWROER-UHFFFAOYSA-N 1 2 449.256 4.949 50 0 IJAALO C[N@@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1cc(Cl)cc2c1OCOC2 ZINC000012923964 522502094 /nfs/dbraw/zinc/50/20/94/522502094.db2.gz GOYSRBYQJWROER-UHFFFAOYSA-N 1 2 449.256 4.949 50 0 IJAALO COCc1ccc(C(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000021959673 522950967 /nfs/dbraw/zinc/95/09/67/522950967.db2.gz LDNLGQREXDVGTE-UHFFFAOYSA-N 1 2 436.502 4.659 50 0 IJAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)CCC(=O)N2CCCCCC2)cc1 ZINC000032960777 523182852 /nfs/dbraw/zinc/18/28/52/523182852.db2.gz STCHGVUMIGNBOS-UHFFFAOYSA-N 1 2 446.595 4.963 50 0 IJAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@H]2c2nonc2C)c(F)c1 ZINC000020543131 523244354 /nfs/dbraw/zinc/24/43/54/523244354.db2.gz VOVPUARMLPJVNM-QFIPXVFZSA-N 1 2 433.487 4.716 50 0 IJAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+]2CCC[C@H]2c2nonc2C)c(F)c1 ZINC000020543131 523244361 /nfs/dbraw/zinc/24/43/61/523244361.db2.gz VOVPUARMLPJVNM-QFIPXVFZSA-N 1 2 433.487 4.716 50 0 IJAALO Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccsc2)[N@@H+]2CCc3ccccc3C2)c(C)c1 ZINC000020954692 524322260 /nfs/dbraw/zinc/32/22/60/524322260.db2.gz STURFYBUYRWVND-HSZRJFAPSA-N 1 2 440.634 4.751 50 0 IJAALO Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccsc2)[N@H+]2CCc3ccccc3C2)c(C)c1 ZINC000020954692 524322266 /nfs/dbraw/zinc/32/22/66/524322266.db2.gz STURFYBUYRWVND-HSZRJFAPSA-N 1 2 440.634 4.751 50 0 IJAALO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)c2cccs2)CC1 ZINC000020857505 524559613 /nfs/dbraw/zinc/55/96/13/524559613.db2.gz JYRPPMBVPIGWJP-HTAPYJJXSA-N 1 2 441.622 4.500 50 0 IJAALO COc1ccccc1NC(=O)C[N@H+](C)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000012812622 524591209 /nfs/dbraw/zinc/59/12/09/524591209.db2.gz XVCDEDRZFKNTFZ-UHFFFAOYSA-N 1 2 429.314 4.788 50 0 IJAALO COc1ccccc1NC(=O)C[N@@H+](C)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000012812622 524591221 /nfs/dbraw/zinc/59/12/21/524591221.db2.gz XVCDEDRZFKNTFZ-UHFFFAOYSA-N 1 2 429.314 4.788 50 0 IJAALO Cc1cccc(NC(=O)COc2ccc(-c3ccc(F)cc3)cc2C[NH+]2CCN(C)CC2)c1 ZINC000020782745 524599361 /nfs/dbraw/zinc/59/93/61/524599361.db2.gz NZHWEHAAXJJUSX-UHFFFAOYSA-N 1 2 447.554 4.566 50 0 IJAALO Cc1ccc(NC(=O)C2CC[NH+](Cc3noc(-c4ccc(F)cc4)n3)CC2)c(Cl)c1 ZINC000021724407 525027593 /nfs/dbraw/zinc/02/75/93/525027593.db2.gz QVPCXUTYEISWNT-UHFFFAOYSA-N 1 2 428.895 4.688 50 0 IJAALO C[C@@H](NC(=O)NC1CCCCC1)[C@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022796623 525190575 /nfs/dbraw/zinc/19/05/75/525190575.db2.gz ZVJFLTLRDFVZJN-HYBUGGRVSA-N 1 2 440.657 4.627 50 0 IJAALO Cc1cc(NC(=O)c2ccco2)sc1C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000022290736 525253693 /nfs/dbraw/zinc/25/36/93/525253693.db2.gz OSVJTUDDMNCLMT-UHFFFAOYSA-N 1 2 430.555 4.597 50 0 IJAALO Cc1c(=O)c2cccc(C(=O)NCc3ccccc3Cn3cc[nH+]c3)c2oc1-c1ccccc1 ZINC000012535532 525521781 /nfs/dbraw/zinc/52/17/81/525521781.db2.gz MMYFKPDBFLPOLF-UHFFFAOYSA-N 1 2 449.510 4.943 50 0 IJAALO Cc1c(=O)c2cccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2oc1-c1ccccc1 ZINC000020622613 525522153 /nfs/dbraw/zinc/52/21/53/525522153.db2.gz KRSQPKOYQFGBET-UHFFFAOYSA-N 1 2 438.527 4.726 50 0 IJAALO COc1ccc2cc(C(=O)N3CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)c(C)nc2c1 ZINC000012393328 525623336 /nfs/dbraw/zinc/62/33/36/525623336.db2.gz LBFRGZAMXXEHJC-UHFFFAOYSA-N 1 2 443.469 4.529 50 0 IJAALO O=C(C1CCCC1)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1 ZINC000035979695 526296291 /nfs/dbraw/zinc/29/62/91/526296291.db2.gz FGQOPHMFHSZUOB-LJQANCHMSA-N 1 2 436.383 4.936 50 0 IJAALO O=C(NCCc1ccccn1)C1CCN(c2[nH+]c3ccccc3n2CC2CCCCC2)CC1 ZINC000034906522 526432737 /nfs/dbraw/zinc/43/27/37/526432737.db2.gz WYLQJQAETYDFDG-UHFFFAOYSA-N 1 2 445.611 4.587 50 0 IJAALO Cc1sc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)nc1-c1ccc(Cl)cc1 ZINC000012776188 526882990 /nfs/dbraw/zinc/88/29/90/526882990.db2.gz DBHHRBHHVMDOPI-UHFFFAOYSA-N 1 2 427.957 4.856 50 0 IJAALO Clc1ccccc1-c1nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cs1 ZINC000022752468 526985810 /nfs/dbraw/zinc/98/58/10/526985810.db2.gz HONOJIBUFCJXNC-UHFFFAOYSA-N 1 2 427.957 4.510 50 0 IJAALO O=C(Nc1ccc(CNC(=O)c2c[nH+]c3ccccc3c2N2CCCC2)cc1)c1ccco1 ZINC000040088122 527170776 /nfs/dbraw/zinc/17/07/76/527170776.db2.gz YUSJXPHYWZBAEI-UHFFFAOYSA-N 1 2 440.503 4.610 50 0 IJAALO O=C(Cc1cn2ccccc2[nH+]1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000012532431 527321797 /nfs/dbraw/zinc/32/17/97/527321797.db2.gz SSVGVKZLMUULGW-UHFFFAOYSA-N 1 2 438.409 4.787 50 0 IJAALO O=C(Nc1ccccc1)C1CC[NH+](Cc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)CC1 ZINC000012677870 527390634 /nfs/dbraw/zinc/39/06/34/527390634.db2.gz SKTVPZZCVOLOAZ-UHFFFAOYSA-N 1 2 444.560 4.502 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(-n2cnc3ccccc32)cc1)c1ccc(Cl)cc1 ZINC000022749875 527453576 /nfs/dbraw/zinc/45/35/76/527453576.db2.gz NOWMYNIXDUKPNV-QHCPKHFHSA-N 1 2 441.922 4.932 50 0 IJAALO CC1CCN(c2nc(N3CCC(C)CC3)c3c([nH+]2)CCN(C(=O)Nc2ccccc2)C3)CC1 ZINC000034679138 555798496 /nfs/dbraw/zinc/79/84/96/555798496.db2.gz IWHQQJJUKQTGDY-UHFFFAOYSA-N 1 2 448.615 4.539 50 0 IJAALO COc1cc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)ccc1O ZINC000034755980 555901061 /nfs/dbraw/zinc/90/10/61/555901061.db2.gz DDSHRBNVKFFNCZ-UHFFFAOYSA-N 1 2 446.551 4.532 50 0 IJAALO COc1cc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)ccc1O ZINC000034755980 555901064 /nfs/dbraw/zinc/90/10/64/555901064.db2.gz DDSHRBNVKFFNCZ-UHFFFAOYSA-N 1 2 446.551 4.532 50 0 IJAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(OC)c2)cc1 ZINC000009288284 556272679 /nfs/dbraw/zinc/27/26/79/556272679.db2.gz YTLPGVJYAQJOAK-XMMPIXPASA-N 1 2 440.503 4.981 50 0 IJAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2OC)cc1 ZINC000009288285 556272734 /nfs/dbraw/zinc/27/27/34/556272734.db2.gz LOGUFNLWRUEBAY-DEOSSOPVSA-N 1 2 440.503 4.981 50 0 IJAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(OC)cc2)cc1 ZINC000010060195 556324334 /nfs/dbraw/zinc/32/43/34/556324334.db2.gz HVBVCNBUBBASAC-DEOSSOPVSA-N 1 2 440.503 4.981 50 0 IJAALO CC(C)Cc1cc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)n[nH]1 ZINC000011817586 556360151 /nfs/dbraw/zinc/36/01/51/556360151.db2.gz ORWZITXVNSSBCI-UHFFFAOYSA-N 1 2 440.979 4.548 50 0 IJAALO Cc1cccc(C)c1NC(=O)C[N@@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012938912 556416450 /nfs/dbraw/zinc/41/64/50/556416450.db2.gz AYLXWCBJQNHUMM-UHFFFAOYSA-N 1 2 440.897 4.521 50 0 IJAALO Cc1cccc(C)c1NC(=O)C[N@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012938912 556416452 /nfs/dbraw/zinc/41/64/52/556416452.db2.gz AYLXWCBJQNHUMM-UHFFFAOYSA-N 1 2 440.897 4.521 50 0 IJAALO CCC[N@H+](CC(=O)N1CC[C@H](C)Sc2ccccc21)Cc1nnc(-c2cccs2)o1 ZINC000032665042 556417097 /nfs/dbraw/zinc/41/70/97/556417097.db2.gz PUSDUOGFTWSTDT-INIZCTEOSA-N 1 2 442.610 4.928 50 0 IJAALO CCC[N@@H+](CC(=O)N1CC[C@H](C)Sc2ccccc21)Cc1nnc(-c2cccs2)o1 ZINC000032665042 556417099 /nfs/dbraw/zinc/41/70/99/556417099.db2.gz PUSDUOGFTWSTDT-INIZCTEOSA-N 1 2 442.610 4.928 50 0 IJAALO COc1ccc(C[N@H+](C)Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)cc1 ZINC000012986492 556427162 /nfs/dbraw/zinc/42/71/62/556427162.db2.gz FTOLWFGPVPMAJF-UHFFFAOYSA-N 1 2 425.941 4.946 50 0 IJAALO COc1ccc(C[N@@H+](C)Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)cc1 ZINC000012986492 556427165 /nfs/dbraw/zinc/42/71/65/556427165.db2.gz FTOLWFGPVPMAJF-UHFFFAOYSA-N 1 2 425.941 4.946 50 0 IJAALO C[C@@H](c1nnc(SCCCC(=O)c2ccc(F)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000032691323 556440300 /nfs/dbraw/zinc/44/03/00/556440300.db2.gz ANBONTRYBWMROQ-HNNXBMFYSA-N 1 2 430.524 4.923 50 0 IJAALO O=C(c1cc(C2CC2)on1)N1CC[NH+](Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC000029255844 556470905 /nfs/dbraw/zinc/47/09/05/556470905.db2.gz GOQMDNLKMLKXOC-UHFFFAOYSA-N 1 2 427.957 4.892 50 0 IJAALO CC[NH+](CC)Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000029799936 556483070 /nfs/dbraw/zinc/48/30/70/556483070.db2.gz CAEBKAMEOLLPPB-UHFFFAOYSA-N 1 2 443.594 4.643 50 0 IJAALO COc1ccc(C)cc1NC(=O)[C@@H]([NH2+][C@H](Cn1cccn1)c1ccccc1)c1ccccc1 ZINC000072294896 556517609 /nfs/dbraw/zinc/51/76/09/556517609.db2.gz YYJLYNIWPJREAU-RSXGOPAZSA-N 1 2 440.547 4.911 50 0 IJAALO C[N@H+](CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)Cc1cccc(Cl)c1Cl ZINC000032718908 556517798 /nfs/dbraw/zinc/51/77/98/556517798.db2.gz RVYNBBCVDNFXBG-IBGZPJMESA-N 1 2 449.378 4.950 50 0 IJAALO C[N@@H+](CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)Cc1cccc(Cl)c1Cl ZINC000032718908 556517800 /nfs/dbraw/zinc/51/78/00/556517800.db2.gz RVYNBBCVDNFXBG-IBGZPJMESA-N 1 2 449.378 4.950 50 0 IJAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@H+](C)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000015367487 556523297 /nfs/dbraw/zinc/52/32/97/556523297.db2.gz PSTCAVMJLGHAEM-MRXNPFEDSA-N 1 2 437.927 4.796 50 0 IJAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+](C)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000015367487 556523301 /nfs/dbraw/zinc/52/33/01/556523301.db2.gz PSTCAVMJLGHAEM-MRXNPFEDSA-N 1 2 437.927 4.796 50 0 IJAALO Clc1cccc(N2CC[NH+](Cc3nnc(-c4ccc(Br)s4)o3)CC2)c1 ZINC000015378676 556523600 /nfs/dbraw/zinc/52/36/00/556523600.db2.gz JFYRKGIOQNCGMC-UHFFFAOYSA-N 1 2 439.766 4.536 50 0 IJAALO COc1cc(-c2nn(C[N@H+](C)[C@@H]3CCCc4ccccc43)c(=S)o2)cc(OC)c1OC ZINC000032899414 556530745 /nfs/dbraw/zinc/53/07/45/556530745.db2.gz SDVHCPGHTAAIBK-GOSISDBHSA-N 1 2 441.553 4.865 50 0 IJAALO COc1cc(-c2nn(C[N@@H+](C)[C@@H]3CCCc4ccccc43)c(=S)o2)cc(OC)c1OC ZINC000032899414 556530748 /nfs/dbraw/zinc/53/07/48/556530748.db2.gz SDVHCPGHTAAIBK-GOSISDBHSA-N 1 2 441.553 4.865 50 0 IJAALO CCc1ccc(C(=O)N2CCCN(c3nc(C)[nH+]c(C)c3Cc3ccc(C)cc3)CC2)cc1 ZINC000033661299 556566600 /nfs/dbraw/zinc/56/66/00/556566600.db2.gz MONCLRMGPUTBQD-UHFFFAOYSA-N 1 2 442.607 4.908 50 0 IJAALO C[C@H](Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCOCC2)[nH+]1)c1ccccc1 ZINC000000754837 556573102 /nfs/dbraw/zinc/57/31/02/556573102.db2.gz APAFZTQPRYFQJO-HNNXBMFYSA-N 1 2 444.461 4.644 50 0 IJAALO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)[N@@H+]1CCc2ccccc2C1 ZINC000034872294 556585026 /nfs/dbraw/zinc/58/50/26/556585026.db2.gz QVFDUJRTIASYAP-KRWDZBQOSA-N 1 2 434.561 4.977 50 0 IJAALO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)[N@H+]1CCc2ccccc2C1 ZINC000034872294 556585028 /nfs/dbraw/zinc/58/50/28/556585028.db2.gz QVFDUJRTIASYAP-KRWDZBQOSA-N 1 2 434.561 4.977 50 0 IJAALO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000037399365 556602889 /nfs/dbraw/zinc/60/28/89/556602889.db2.gz QPEFBIYHGAFYKI-UHFFFAOYSA-N 1 2 448.998 4.917 50 0 IJAALO COc1ccc(Nc2[nH+]c3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1 ZINC000043120733 556661054 /nfs/dbraw/zinc/66/10/54/556661054.db2.gz IJOLYFZBLJPKPI-UHFFFAOYSA-N 1 2 440.425 4.955 50 0 IJAALO Cc1cc(Br)cc(Cl)c1OCC(=O)N[C@H](Cc1[nH]cc[nH+]1)c1ccccc1 ZINC000010643925 556691200 /nfs/dbraw/zinc/69/12/00/556691200.db2.gz MZOVKFTVSCDSSQ-QGZVFWFLSA-N 1 2 448.748 4.613 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3cccc(C)c3)CC2)cc1 ZINC000033880997 556719476 /nfs/dbraw/zinc/71/94/76/556719476.db2.gz SREQIMMNHFVWCU-UHFFFAOYSA-N 1 2 429.568 4.655 50 0 IJAALO Cc1ccc(C)c(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccccc43)CC2)c1 ZINC000072328376 556725182 /nfs/dbraw/zinc/72/51/82/556725182.db2.gz DNTADUBJQJJFLV-UHFFFAOYSA-N 1 2 428.580 4.804 50 0 IJAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1NCc1cc(OC)ccc1OC ZINC000072328526 556725941 /nfs/dbraw/zinc/72/59/41/556725941.db2.gz XVHCENNDZIOSHZ-UHFFFAOYSA-N 1 2 427.932 5.000 50 0 IJAALO COc1cc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(Br)c1O ZINC000055543073 556741835 /nfs/dbraw/zinc/74/18/35/556741835.db2.gz NFGSHERZKQRMJK-UHFFFAOYSA-N 1 2 445.279 4.504 50 0 IJAALO CCOc1ccccc1NC(=O)N1CCN(c2cc(Nc3ccc(C)cc3)nc(C)[nH+]2)CC1 ZINC000065365409 556836001 /nfs/dbraw/zinc/83/60/01/556836001.db2.gz OMKXNHVVFNVQPO-UHFFFAOYSA-N 1 2 446.555 4.590 50 0 IJAALO COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1Cc1cccc(OCCO)c1 ZINC000019720333 556876192 /nfs/dbraw/zinc/87/61/92/556876192.db2.gz SCONMCJAVGMQLX-MHZLTWQESA-N 1 2 428.532 4.695 50 0 IJAALO COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1Cc1cccc(OCCO)c1 ZINC000019720333 556876194 /nfs/dbraw/zinc/87/61/94/556876194.db2.gz SCONMCJAVGMQLX-MHZLTWQESA-N 1 2 428.532 4.695 50 0 IJAALO COC(=O)C[C@@H]([NH2+][C@@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1ccc(C)cc1C ZINC000020058059 556975360 /nfs/dbraw/zinc/97/53/60/556975360.db2.gz ULHXJLRJVKEGRM-RSXGOPAZSA-N 1 2 446.522 4.991 50 0 IJAALO COc1cc2c(cc1OC)C[N@@H+]([C@H](C)c1nc(-c3cccc(C(F)(F)F)c3)no1)CC2 ZINC000048324956 557065650 /nfs/dbraw/zinc/06/56/50/557065650.db2.gz USMPVUNRHXOYGJ-CYBMUJFWSA-N 1 2 433.430 4.892 50 0 IJAALO COc1cc2c(cc1OC)C[N@H+]([C@H](C)c1nc(-c3cccc(C(F)(F)F)c3)no1)CC2 ZINC000048324956 557065652 /nfs/dbraw/zinc/06/56/52/557065652.db2.gz USMPVUNRHXOYGJ-CYBMUJFWSA-N 1 2 433.430 4.892 50 0 IJAALO CC1CCN(C(=O)[C@@H]([NH2+]CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)CC1 ZINC000048365923 557075007 /nfs/dbraw/zinc/07/50/07/557075007.db2.gz DQNXPGSGSGJXJR-NRFANRHFSA-N 1 2 434.367 4.521 50 0 IJAALO Cc1c(Cl)cccc1NC(=O)C[NH+]1CCC(c2nc(-c3ccc(F)cc3)no2)CC1 ZINC000049403431 557098793 /nfs/dbraw/zinc/09/87/93/557098793.db2.gz NSQSPCOFPSIGLY-UHFFFAOYSA-N 1 2 428.895 4.656 50 0 IJAALO O=C(NC[C@@H](c1cccs1)[NH+]1CCOCC1)c1cn(Cc2ccccc2)c2ccccc12 ZINC000025458364 557211277 /nfs/dbraw/zinc/21/12/77/557211277.db2.gz REPBKLUUAVXFMY-DEOSSOPVSA-N 1 2 445.588 4.554 50 0 IJAALO Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000027314891 557260170 /nfs/dbraw/zinc/26/01/70/557260170.db2.gz KVDBKKACWVJNFG-UHFFFAOYSA-N 1 2 431.870 4.540 50 0 IJAALO Cc1cccc(CNC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000023324946 557302362 /nfs/dbraw/zinc/30/23/62/557302362.db2.gz JHXSECGOWWOVPY-UHFFFAOYSA-N 1 2 435.518 4.890 50 0 IJAALO COc1ccc(CNC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023328688 557338293 /nfs/dbraw/zinc/33/82/93/557338293.db2.gz BGPFWJLHBICJBR-RUZDIDTESA-N 1 2 449.982 4.965 50 0 IJAALO Cc1ccc([C@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)cc1 ZINC000023432304 557355517 /nfs/dbraw/zinc/35/55/17/557355517.db2.gz QDPCKGYGMMYNKU-VWLOTQADSA-N 1 2 438.568 4.538 50 0 IJAALO CC(=O)N(c1nc(CSc2[nH+]cnc3c2cnn3C)cs1)c1c(C)cc(C)cc1C ZINC000011683334 557366464 /nfs/dbraw/zinc/36/64/64/557366464.db2.gz YCVRPCKRUHELHS-UHFFFAOYSA-N 1 2 438.582 4.722 50 0 IJAALO CCc1ccc(NC(=O)c2cnc(N3CCN(c4cccc[nH+]4)CC3)c3ccccc23)cc1 ZINC000027534661 563043462 /nfs/dbraw/zinc/04/34/62/563043462.db2.gz PXIXEXGTLKBBNR-UHFFFAOYSA-N 1 2 437.547 4.771 50 0 IJAALO O=c1cc(C[NH+]2CCN(c3ccccc3F)CC2)c2cc(O)c(-c3ccccc3)cc2o1 ZINC000054105878 563142226 /nfs/dbraw/zinc/14/22/26/563142226.db2.gz RIGGFJOUJGRYID-UHFFFAOYSA-N 1 2 430.479 4.627 50 0 IJAALO CCc1ccc2nc(-c3ccc(C(=O)NCc4c[nH+]cn4CCOC)cc3)cc(C)c2c1 ZINC000534647293 568759229 /nfs/dbraw/zinc/75/92/29/568759229.db2.gz BCZBIJBNBKUGBW-UHFFFAOYSA-N 1 2 428.536 4.546 50 0 IJAALO CCn1c(CCc2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)[nH+]c2ccccc21 ZINC000015870454 568851633 /nfs/dbraw/zinc/85/16/33/568851633.db2.gz LDUUGVCSFZNUKS-UHFFFAOYSA-N 1 2 435.549 4.651 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1ccc(C)cc1C)CC2 ZINC000012939580 568868613 /nfs/dbraw/zinc/86/86/13/568868613.db2.gz UKJHNUDHLICREK-RUZDIDTESA-N 1 2 436.577 4.968 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc(C)cc1C)CC2 ZINC000012939580 568868615 /nfs/dbraw/zinc/86/86/15/568868615.db2.gz UKJHNUDHLICREK-RUZDIDTESA-N 1 2 436.577 4.968 50 0 IJAALO O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000029843202 568895578 /nfs/dbraw/zinc/89/55/78/568895578.db2.gz ANQYZIWKGLBVNK-UKINESCASA-N 1 2 444.906 4.623 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccccc1C)CC(=O)NC1c2ccccc2-c2ccccc21 ZINC000012998544 568897783 /nfs/dbraw/zinc/89/77/83/568897783.db2.gz ORCYRJPPKJUHOT-UHFFFAOYSA-N 1 2 427.548 4.532 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccccc1C)CC(=O)NC1c2ccccc2-c2ccccc21 ZINC000012998544 568897785 /nfs/dbraw/zinc/89/77/85/568897785.db2.gz ORCYRJPPKJUHOT-UHFFFAOYSA-N 1 2 427.548 4.532 50 0 IJAALO COc1c2c(cc3c1[C@H](CC(=O)c1cccc(C=Cc4ccccn4)c1)[N@H+](C)CC3)OCO2 ZINC000020310964 568930701 /nfs/dbraw/zinc/93/07/01/568930701.db2.gz QFGJBGZVVRNWQO-CZQLGGELSA-N 1 2 442.515 4.791 50 0 biogenic IJAALO COc1c2c(cc3c1[C@H](CC(=O)c1cccc(C=Cc4ccccn4)c1)[N@@H+](C)CC3)OCO2 ZINC000020310964 568930704 /nfs/dbraw/zinc/93/07/04/568930704.db2.gz QFGJBGZVVRNWQO-CZQLGGELSA-N 1 2 442.515 4.791 50 0 biogenic IJAALO COC(=O)CC1=CC(SCC(=O)Nc2ccccc2F)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869948 568976586 /nfs/dbraw/zinc/97/65/86/568976586.db2.gz WJAVYHWVOZIBGQ-UHFFFAOYSA-N 1 2 427.501 4.717 50 0 IJAALO O=C(COc1ccc(Cl)cc1)NCCn1c(CCc2ccccc2)[nH+]c2ccccc21 ZINC000064887972 568979094 /nfs/dbraw/zinc/97/90/94/568979094.db2.gz OGKZPTRNNPEVLB-UHFFFAOYSA-N 1 2 433.939 4.670 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3C)C2)cc1 ZINC000036344914 569080032 /nfs/dbraw/zinc/08/00/32/569080032.db2.gz PILJKEFHPGIYFY-HHHXNRCGSA-N 1 2 439.559 4.740 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3C)C2)cc1 ZINC000036344914 569080033 /nfs/dbraw/zinc/08/00/33/569080033.db2.gz PILJKEFHPGIYFY-HHHXNRCGSA-N 1 2 439.559 4.740 50 0 IJAALO COc1cccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3C)C2)c1 ZINC000036344962 569080464 /nfs/dbraw/zinc/08/04/64/569080464.db2.gz HPZYUZLSJIWYRT-HHHXNRCGSA-N 1 2 439.559 4.740 50 0 IJAALO COc1cccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3C)C2)c1 ZINC000036344962 569080465 /nfs/dbraw/zinc/08/04/65/569080465.db2.gz HPZYUZLSJIWYRT-HHHXNRCGSA-N 1 2 439.559 4.740 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[N@@H+]1CCC[C@H](C)C1)S2 ZINC000036370430 569088553 /nfs/dbraw/zinc/08/85/53/569088553.db2.gz GXFVLAMSCDUJEK-LRDDRELGSA-N 1 2 435.391 4.643 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[N@H+]1CCC[C@H](C)C1)S2 ZINC000036370430 569088554 /nfs/dbraw/zinc/08/85/54/569088554.db2.gz GXFVLAMSCDUJEK-LRDDRELGSA-N 1 2 435.391 4.643 50 0 IJAALO O=C(Cc1csc(-c2ccccc2Cl)n1)NCc1ccc(F)c(Cn2cc[nH+]c2)c1 ZINC000036396468 569099085 /nfs/dbraw/zinc/09/90/85/569099085.db2.gz SBLRZQKLVRLUHQ-UHFFFAOYSA-N 1 2 440.931 4.706 50 0 IJAALO COc1ccc(C)cc1NC(=O)Nc1ccc(Nc2cc(-n3ccnc3)nc(C)[nH+]2)cc1 ZINC000036705821 569134577 /nfs/dbraw/zinc/13/45/77/569134577.db2.gz WMHXZHVLHWDYJR-UHFFFAOYSA-N 1 2 429.484 4.675 50 0 IJAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)N(CC(F)F)C[C@@H]4CCC=CO4)c3)cn2c1 ZINC000170600581 569142726 /nfs/dbraw/zinc/14/27/26/569142726.db2.gz CTGOJAATXGNEDI-NRFANRHFSA-N 1 2 441.478 4.622 50 0 IJAALO C[C@@H](NC(=O)c1cccs1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000016891350 569165707 /nfs/dbraw/zinc/16/57/07/569165707.db2.gz ZMJSYKCAJITWCN-IERDGZPVSA-N 1 2 429.586 4.631 50 0 IJAALO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1ccccc1F ZINC000096317198 569393179 /nfs/dbraw/zinc/39/31/79/569393179.db2.gz XOWWKLXEOXSOMF-SFHVURJKSA-N 1 2 426.580 4.587 50 0 IJAALO CC[C@@H](C)c1nc(N2CCN(C(=O)C3CC3)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317382 569393331 /nfs/dbraw/zinc/39/33/31/569393331.db2.gz XNMVFMCNMHFUKR-OAHLLOKOSA-N 1 2 444.982 4.740 50 0 IJAALO CCC(=O)N1CCN(c2nc([C@H](C)CC)[nH+]c(C)c2Cc2c(F)cccc2Cl)CC1 ZINC000096317380 569393393 /nfs/dbraw/zinc/39/33/93/569393393.db2.gz PFIQNNNJVWSHIL-OAHLLOKOSA-N 1 2 432.971 4.740 50 0 IJAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317542 569393442 /nfs/dbraw/zinc/39/34/42/569393442.db2.gz VCKFJXQYAMGPNM-UHFFFAOYSA-N 1 2 444.982 4.604 50 0 IJAALO COC(=O)c1c(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)sc2c1CCC2 ZINC000003352764 569447467 /nfs/dbraw/zinc/44/74/67/569447467.db2.gz KYGOSDMHTDJFRH-UHFFFAOYSA-N 1 2 434.561 4.664 50 0 IJAALO CN1CC[NH+]([C@H](c2cccs2)c2c3c(sc2NC(=O)c2ccco2)CCCC3)CC1 ZINC000038546524 569463701 /nfs/dbraw/zinc/46/37/01/569463701.db2.gz DSRUDKFEAQSZAE-OAQYLSRUSA-N 1 2 441.622 4.871 50 0 IJAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1N1CC=C(c2ccccc2)CC1)N1CCOCC1 ZINC000067288040 569467431 /nfs/dbraw/zinc/46/74/31/569467431.db2.gz JRAZDJQDAKXJBN-UHFFFAOYSA-N 1 2 433.939 4.654 50 0 IJAALO Cc1cc(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c(C)n1C1CC1 ZINC000008721131 569471727 /nfs/dbraw/zinc/47/17/27/569471727.db2.gz VNWFMODYNSZCPX-UHFFFAOYSA-N 1 2 435.597 4.591 50 0 IJAALO Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(F)cc1 ZINC000008826122 569477503 /nfs/dbraw/zinc/47/75/03/569477503.db2.gz YOAWLQJVQAAAHX-HXUWFJFHSA-N 1 2 429.561 4.541 50 0 IJAALO CN([C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1)S(=O)(=O)c1cccc(Cl)c1Cl ZINC000009219801 569512463 /nfs/dbraw/zinc/51/24/63/569512463.db2.gz UCWQZOKYDDUWML-KRWDZBQOSA-N 1 2 444.771 4.790 50 0 IJAALO Fc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)c1 ZINC000009293499 569520242 /nfs/dbraw/zinc/52/02/42/569520242.db2.gz OOAADACSUPZIMW-FCHUYYIVSA-N 1 2 431.858 4.678 50 0 IJAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccncc1 ZINC000009463146 569537371 /nfs/dbraw/zinc/53/73/71/569537371.db2.gz FWYMMNDRTOANLJ-FGZHOGPDSA-N 1 2 431.858 4.678 50 0 IJAALO COc1ccc(C[N@H+](C)CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1F ZINC000009592039 569550304 /nfs/dbraw/zinc/55/03/04/569550304.db2.gz CAPLRKZKBUBOGW-GOSISDBHSA-N 1 2 443.569 4.767 50 0 IJAALO COc1ccc(C[N@@H+](C)CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1F ZINC000009592039 569550305 /nfs/dbraw/zinc/55/03/05/569550305.db2.gz CAPLRKZKBUBOGW-GOSISDBHSA-N 1 2 443.569 4.767 50 0 IJAALO Clc1ccc(-c2nnc(SCc3cn4ccccc4[nH+]3)n2C[C@@H]2CCCO2)cc1 ZINC000009834216 569570551 /nfs/dbraw/zinc/57/05/51/569570551.db2.gz FJZIKNAFRDEKTK-SFHVURJKSA-N 1 2 425.945 4.718 50 0 IJAALO Clc1ccc(-c2nnc(SCc3cn4ccccc4[nH+]3)n2C[C@H]2CCCO2)cc1 ZINC000009834218 569570577 /nfs/dbraw/zinc/57/05/77/569570577.db2.gz FJZIKNAFRDEKTK-GOSISDBHSA-N 1 2 425.945 4.718 50 0 IJAALO CCOc1cccc2sc(N(CCCn3cc[nH+]c3)C(=O)Cc3ccc(F)cc3)nc21 ZINC000010381550 569581586 /nfs/dbraw/zinc/58/15/86/569581586.db2.gz VHVNJHJYGWLXBJ-UHFFFAOYSA-N 1 2 438.528 4.697 50 0 IJAALO CCOc1ccccc1N1CCN(c2cc(Sc3ccc(Cl)cc3)[nH+]c(N)n2)CC1 ZINC000001398301 132244849 /nfs/dbraw/zinc/24/48/49/132244849.db2.gz RAQXJBDDTPCWSZ-UHFFFAOYSA-N 1 2 441.988 4.589 50 0 IJAALO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccccc3C)CC2)c1 ZINC000006705898 132278391 /nfs/dbraw/zinc/27/83/91/132278391.db2.gz DEDTYDSSWVUJDV-UHFFFAOYSA-N 1 2 428.580 4.572 50 0 IJAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12 ZINC000009598426 132322901 /nfs/dbraw/zinc/32/29/01/132322901.db2.gz BEYXWVAOMKNFQW-HDICACEKSA-N 1 2 448.567 4.654 50 0 IJAALO CC(=O)c1ccc(-c2ccc(C(=O)NC[C@H](c3c(F)cccc3Cl)[NH+](C)C)o2)cc1 ZINC000012676842 518297196 /nfs/dbraw/zinc/29/71/96/518297196.db2.gz SROSJTCIOCMSKE-LJQANCHMSA-N 1 2 428.891 4.974 50 0 IJAALO CC(=O)c1ccc(N2CC[NH+](Cc3ccc(C(=O)Nc4ccccc4)cc3)CC2)c(F)c1 ZINC000057386200 518352071 /nfs/dbraw/zinc/35/20/71/518352071.db2.gz KKFBXVGAHAXRJJ-UHFFFAOYSA-N 1 2 431.511 4.603 50 0 IJAALO CCN(CC)C(=O)c1cccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)c1 ZINC000012805216 520560237 /nfs/dbraw/zinc/56/02/37/520560237.db2.gz ROQCZVPBLSZNHW-RUZDIDTESA-N 1 2 447.604 4.816 50 0 IJAALO CCN(CC)C(=O)c1cccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)c1 ZINC000012805216 520560244 /nfs/dbraw/zinc/56/02/44/520560244.db2.gz ROQCZVPBLSZNHW-RUZDIDTESA-N 1 2 447.604 4.816 50 0 IJAALO CCOc1ccc([C@@H](C2Sc3nc(CC)nn3C2=O)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000012341923 521234744 /nfs/dbraw/zinc/23/47/44/521234744.db2.gz RMHHBDHGXGJPII-NRFANRHFSA-N 1 2 434.565 4.605 50 0 IJAALO CCOc1ccc([C@@H](C2Sc3nc(CC)nn3C2=O)[N@H+]2CCc3ccccc3C2)cc1 ZINC000012341923 521234752 /nfs/dbraw/zinc/23/47/52/521234752.db2.gz RMHHBDHGXGJPII-NRFANRHFSA-N 1 2 434.565 4.605 50 0 IJAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[N@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000012796931 521547841 /nfs/dbraw/zinc/54/78/41/521547841.db2.gz RTBCDLOXEBUOGT-NLFFAJNJSA-N 1 2 432.520 4.537 50 0 IJAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[N@@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000012796931 521547849 /nfs/dbraw/zinc/54/78/49/521547849.db2.gz RTBCDLOXEBUOGT-NLFFAJNJSA-N 1 2 432.520 4.537 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000036043035 523037002 /nfs/dbraw/zinc/03/70/02/523037002.db2.gz AZVFSRPVAAXRCW-WXTAPIANSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036043035 523037011 /nfs/dbraw/zinc/03/70/11/523037011.db2.gz AZVFSRPVAAXRCW-WXTAPIANSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036042974 523049256 /nfs/dbraw/zinc/04/92/56/523049256.db2.gz INMCRYLDAJHSQZ-DWXRJYCRSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036042974 523049266 /nfs/dbraw/zinc/04/92/66/523049266.db2.gz INMCRYLDAJHSQZ-DWXRJYCRSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1cccc(C)c1C)CC2 ZINC000012877645 523051472 /nfs/dbraw/zinc/05/14/72/523051472.db2.gz ICALRZLZVKOUGG-MHZLTWQESA-N 1 2 430.548 4.907 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1cccc(C)c1C)CC2 ZINC000012877645 523051476 /nfs/dbraw/zinc/05/14/76/523051476.db2.gz ICALRZLZVKOUGG-MHZLTWQESA-N 1 2 430.548 4.907 50 0 IJAALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(Cl)cc3)CC2)cc1 ZINC000035768964 523887066 /nfs/dbraw/zinc/88/70/66/523887066.db2.gz DITREBLBCIHGLN-UHFFFAOYSA-N 1 2 448.998 4.862 50 0 IJAALO COc1ccccc1[C@@H](NC(=O)CSc1c(Cl)cccc1Cl)c1[nH+]ccn1C ZINC000012601196 524736107 /nfs/dbraw/zinc/73/61/07/524736107.db2.gz DNNWENNLKBKSLZ-GOSISDBHSA-N 1 2 436.364 4.733 50 0 IJAALO COc1ccccc1[C@H]1C[N@H+](CCNC(=O)c2sccc2Cl)Cc2ccccc2O1 ZINC000012128392 524817327 /nfs/dbraw/zinc/81/73/27/524817327.db2.gz HVLDBZGHXOAWTP-OAQYLSRUSA-N 1 2 442.968 4.776 50 0 IJAALO COc1ccccc1[C@H]1C[N@@H+](CCNC(=O)c2sccc2Cl)Cc2ccccc2O1 ZINC000012128392 524817338 /nfs/dbraw/zinc/81/73/38/524817338.db2.gz HVLDBZGHXOAWTP-OAQYLSRUSA-N 1 2 442.968 4.776 50 0 IJAALO C[C@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012550840 524970226 /nfs/dbraw/zinc/97/02/26/524970226.db2.gz ZYBOFYMMFIBWSA-ZDUSSCGKSA-N 1 2 434.721 4.544 50 0 IJAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCCOC(C)C)CC1 ZINC000021160328 525211231 /nfs/dbraw/zinc/21/12/31/525211231.db2.gz ILMFMLAKZWMKLZ-UHFFFAOYSA-N 1 2 448.611 4.541 50 0 IJAALO C[C@@H]1C[C@@H](C)C[NH+]([C@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2F)C1 ZINC000022852121 525214701 /nfs/dbraw/zinc/21/47/01/525214701.db2.gz VXLOWTPWCAVFAY-LBTNJELSSA-N 1 2 426.517 4.963 50 0 IJAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012554700 526186905 /nfs/dbraw/zinc/18/69/05/526186905.db2.gz QHRQPBPQXQGJNV-INIZCTEOSA-N 1 2 449.555 4.913 50 0 IJAALO Cc1cc(C(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(C)n1C[C@H]1CCCO1 ZINC000012691312 526204138 /nfs/dbraw/zinc/20/41/38/526204138.db2.gz GPTZYTDKGZCKNM-HXUWFJFHSA-N 1 2 437.609 4.956 50 0 IJAALO O=C(NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)c1cccc(Br)c1 ZINC000012342359 526494923 /nfs/dbraw/zinc/49/49/23/526494923.db2.gz HCUQJFFUWOTNOM-FQEVSTJZSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1)c1cccc(Br)c1 ZINC000012342359 526494928 /nfs/dbraw/zinc/49/49/28/526494928.db2.gz HCUQJFFUWOTNOM-FQEVSTJZSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000012568087 526865233 /nfs/dbraw/zinc/86/52/33/526865233.db2.gz WTJMQQDVLPTMIY-UHFFFAOYSA-N 1 2 442.588 4.618 50 0 IJAALO Cc1nc(Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000021794449 527002702 /nfs/dbraw/zinc/00/27/02/527002702.db2.gz AMPGBLDRCLXAPY-UHFFFAOYSA-N 1 2 445.567 4.915 50 0 IJAALO Cn1c(CCc2ccccc2NS(=O)(=O)c2ccc(F)c(Cl)c2)[nH+]c2ccccc21 ZINC000021357053 527049923 /nfs/dbraw/zinc/04/99/23/527049923.db2.gz SRSUXVLJPRQPBB-UHFFFAOYSA-N 1 2 443.931 4.952 50 0 IJAALO Cn1c2ccccc2c(C(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)c1-c1ccccc1 ZINC000012814457 527109707 /nfs/dbraw/zinc/10/97/07/527109707.db2.gz YNIONDCYZUINAP-QFIPXVFZSA-N 1 2 445.588 4.710 50 0 IJAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccccc2Cl)c1 ZINC000021357340 527114122 /nfs/dbraw/zinc/11/41/22/527114122.db2.gz RAZSYSWZZQFARE-UHFFFAOYSA-N 1 2 425.941 4.813 50 0 IJAALO O=c1c(=O)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1-c1ccc(Cl)cc1 ZINC000020560453 527450927 /nfs/dbraw/zinc/45/09/27/527450927.db2.gz BFTVMCQQKBXSLE-UHFFFAOYSA-N 1 2 442.946 4.515 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCCCc1ccc(Br)cc1)c1ccccc1 ZINC000040131873 527451283 /nfs/dbraw/zinc/45/12/83/527451283.db2.gz KTYIZMNEZPYWDD-NRFANRHFSA-N 1 2 426.358 4.801 50 0 IJAALO O=C(NC1CCCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021158809 527512010 /nfs/dbraw/zinc/51/20/10/527512010.db2.gz QJIGSEZWPLWIRQ-UHFFFAOYSA-N 1 2 434.559 4.889 50 0 IJAALO CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](c2ccccc2)n2c3ccccc3[nH+]c2N1 ZINC000010060186 535218028 /nfs/dbraw/zinc/21/80/28/535218028.db2.gz FTZGBFQVEWGCTA-AREMUKBSSA-N 1 2 449.558 4.674 50 0 IJAALO O=C(NCc1ccccc1F)c1cccc(C[NH+]2CCN(c3ccccc3Cl)CC2)c1 ZINC000034684438 555819894 /nfs/dbraw/zinc/81/98/94/555819894.db2.gz FNASTADKQHXVHL-UHFFFAOYSA-N 1 2 437.946 4.731 50 0 IJAALO Cc1cc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2cccn2C)CC3)ccc1F ZINC000034755816 555900988 /nfs/dbraw/zinc/90/09/88/555900988.db2.gz KVOJQZLUNMJDNB-UHFFFAOYSA-N 1 2 449.574 4.850 50 0 IJAALO Cc1cc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2cccn2C)CC3)ccc1F ZINC000034755816 555900992 /nfs/dbraw/zinc/90/09/92/555900992.db2.gz KVOJQZLUNMJDNB-UHFFFAOYSA-N 1 2 449.574 4.850 50 0 IJAALO CC(C)n1c2ccccc2[nH+]c1N1CCC(NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000034907235 555921029 /nfs/dbraw/zinc/92/10/29/555921029.db2.gz FLHHTZRXPNWNGE-UHFFFAOYSA-N 1 2 448.592 4.718 50 0 IJAALO O=S(=O)(c1nc(-c2ccccc2Cl)oc1NCCCn1cc[nH+]c1)c1ccccc1 ZINC000006250834 556082818 /nfs/dbraw/zinc/08/28/18/556082818.db2.gz BPBOCWAIBJTVPC-UHFFFAOYSA-N 1 2 442.928 4.527 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)CSCc1nc2ccccc2s1)c1ccc(Cl)cc1 ZINC000032772757 556335642 /nfs/dbraw/zinc/33/56/42/556335642.db2.gz IVXJNFJVBRIAHF-HXUWFJFHSA-N 1 2 442.997 4.822 50 0 IJAALO Cn1cc[nH+]c1[C@H](Nc1ccccc1S(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1 ZINC000032809722 556394492 /nfs/dbraw/zinc/39/44/92/556394492.db2.gz DPTMEGGDAHYAAY-MRXNPFEDSA-N 1 2 429.851 4.569 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1c(C)cccc1C)CC2 ZINC000012980566 556424271 /nfs/dbraw/zinc/42/42/71/556424271.db2.gz ODBQNPHHTUECFY-MHZLTWQESA-N 1 2 430.548 4.907 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1c(C)cccc1C)CC2 ZINC000012980566 556424275 /nfs/dbraw/zinc/42/42/75/556424275.db2.gz ODBQNPHHTUECFY-MHZLTWQESA-N 1 2 430.548 4.907 50 0 IJAALO CC1CC[NH+](Cc2csc(NC(=O)c3ccccc3NC(=O)c3cccs3)n2)CC1 ZINC000012981400 556424527 /nfs/dbraw/zinc/42/45/27/556424527.db2.gz DWTAOABUDBSMLO-UHFFFAOYSA-N 1 2 440.594 4.941 50 0 IJAALO Cc1cc2oc(C(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCC3)cc(=O)c2cc1Cl ZINC000028288918 556448538 /nfs/dbraw/zinc/44/85/38/556448538.db2.gz WRVFVTICMALBBJ-IBGZPJMESA-N 1 2 445.346 4.975 50 0 IJAALO C[C@H]([NH2+]Cc1cc(=O)n2cc(Br)ccc2n1)c1cc(F)c(Cl)cc1Cl ZINC000013102057 556460743 /nfs/dbraw/zinc/46/07/43/556460743.db2.gz VZQFCGMRLNCSBY-VIFPVBQESA-N 1 2 445.119 4.754 50 0 IJAALO CCOC(=O)[C@H](Sc1nnc([C@@H](CC)[NH+](C)C)n1Cc1ccccc1)c1ccccc1 ZINC000013102245 556461016 /nfs/dbraw/zinc/46/10/16/556461016.db2.gz BCAOUZJSSSBWNY-NHCUHLMSSA-N 1 2 438.597 4.736 50 0 IJAALO CCOC(=O)[C@H](Sc1nnc([C@H](CC)[NH+](C)C)n1Cc1ccccc1)c1ccccc1 ZINC000013102247 556461075 /nfs/dbraw/zinc/46/10/75/556461075.db2.gz BCAOUZJSSSBWNY-LEWJYISDSA-N 1 2 438.597 4.736 50 0 IJAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)o1 ZINC000013128581 556477878 /nfs/dbraw/zinc/47/78/78/556477878.db2.gz LLWOEVGRWFUAOJ-GOSISDBHSA-N 1 2 436.537 4.943 50 0 IJAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+](Cc2cccs2)C[C@H]2CCCO2)o1 ZINC000013128581 556477880 /nfs/dbraw/zinc/47/78/80/556477880.db2.gz LLWOEVGRWFUAOJ-GOSISDBHSA-N 1 2 436.537 4.943 50 0 IJAALO COCc1ccc(C[N@@H+]2CCOc3ccc([C@H](O)c4c(F)cccc4Cl)cc3C2)o1 ZINC000014997606 556478767 /nfs/dbraw/zinc/47/87/67/556478767.db2.gz OYQQKFNORHDOPV-QHCPKHFHSA-N 1 2 431.891 4.695 50 0 IJAALO COCc1ccc(C[N@H+]2CCOc3ccc([C@H](O)c4c(F)cccc4Cl)cc3C2)o1 ZINC000014997606 556478769 /nfs/dbraw/zinc/47/87/69/556478769.db2.gz OYQQKFNORHDOPV-QHCPKHFHSA-N 1 2 431.891 4.695 50 0 IJAALO CCCCc1[nH]c(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)c[nH+]1 ZINC000015065557 556492458 /nfs/dbraw/zinc/49/24/58/556492458.db2.gz XGZNLNGDEFQOJQ-HSZRJFAPSA-N 1 2 433.556 4.933 50 0 IJAALO CCCCc1[nH]cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)[nH+]1 ZINC000015065557 556492461 /nfs/dbraw/zinc/49/24/61/556492461.db2.gz XGZNLNGDEFQOJQ-HSZRJFAPSA-N 1 2 433.556 4.933 50 0 IJAALO Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000030515100 556496331 /nfs/dbraw/zinc/49/63/31/556496331.db2.gz GUCLCXYTLPXGFW-UHFFFAOYSA-N 1 2 433.943 4.660 50 0 IJAALO COc1ccc2[nH]cc(C(=O)[C@@H](C)[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000034688807 556580879 /nfs/dbraw/zinc/58/08/79/556580879.db2.gz OJINZPAHBICLPA-OAHLLOKOSA-N 1 2 431.458 4.589 50 0 IJAALO COc1ccc2[nH]cc(C(=O)[C@H](C)[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000034688806 556580929 /nfs/dbraw/zinc/58/09/29/556580929.db2.gz OJINZPAHBICLPA-HNNXBMFYSA-N 1 2 431.458 4.589 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@@H](C)[N@H+](C)Cc2cccc(F)c2)sc2c1CC[C@@H](C)C2 ZINC000033650943 556619479 /nfs/dbraw/zinc/61/94/79/556619479.db2.gz OYFUGLAAPPJEMK-HUUCEWRRSA-N 1 2 432.561 4.648 50 0 IJAALO CCOC(=O)c1c(NC(=O)[C@@H](C)[N@@H+](C)Cc2cccc(F)c2)sc2c1CC[C@@H](C)C2 ZINC000033650943 556619484 /nfs/dbraw/zinc/61/94/84/556619484.db2.gz OYFUGLAAPPJEMK-HUUCEWRRSA-N 1 2 432.561 4.648 50 0 IJAALO O=C(CCc1nc2ccccc2s1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000011763829 556654409 /nfs/dbraw/zinc/65/44/09/556654409.db2.gz HZIXRMJPDWSDOS-UHFFFAOYSA-N 1 2 434.590 4.882 50 0 IJAALO O=C(CCc1nc2ccccc2s1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000011763829 556654410 /nfs/dbraw/zinc/65/44/10/556654410.db2.gz HZIXRMJPDWSDOS-UHFFFAOYSA-N 1 2 434.590 4.882 50 0 IJAALO CCOc1ccccc1N1CC[NH+](Cc2nc(-c3ccc(OC)c(C)c3C)oc2C)CC1 ZINC000055307857 556739824 /nfs/dbraw/zinc/73/98/24/556739824.db2.gz NHSQNYQKPZIZKY-UHFFFAOYSA-N 1 2 435.568 4.996 50 0 IJAALO COc1ccc(-n2cc(C[NH2+]Cc3nc(C)cc(C)n3)c(-c3ccccc3Cl)n2)cc1 ZINC000055370598 556740857 /nfs/dbraw/zinc/74/08/57/556740857.db2.gz GFUXXKCQWXSHHT-UHFFFAOYSA-N 1 2 433.943 4.898 50 0 IJAALO CCCc1nc2ccccc2c(NC(=O)C[NH+]2CCN(c3ccccc3OC)CC2)c1CC ZINC000061958011 556763166 /nfs/dbraw/zinc/76/31/66/556763166.db2.gz MHSVBLWMLAIJHE-UHFFFAOYSA-N 1 2 446.595 4.519 50 0 IJAALO CN(C(=O)COc1ccc(-c2ccccc2)cc1Cl)C1CCN(c2cccc[nH+]2)CC1 ZINC000058177799 556769752 /nfs/dbraw/zinc/76/97/52/556769752.db2.gz MPVIOTHZPNBCNH-UHFFFAOYSA-N 1 2 435.955 4.908 50 0 IJAALO CC(C)(C)OC(=O)NC(C)(C)c1noc(C[NH2+]C(C)(C)c2cccc(C(F)(F)F)c2)n1 ZINC000060377547 556807888 /nfs/dbraw/zinc/80/78/88/556807888.db2.gz DGCMESDZGAGEMU-UHFFFAOYSA-N 1 2 442.482 4.873 50 0 IJAALO CCOC(=O)N1CC[NH+](CCO[C@H]2c3ccccc3CSc3ccc(Cl)cc32)CC1 ZINC000096602443 556838126 /nfs/dbraw/zinc/83/81/26/556838126.db2.gz IYZBAXWHFTVFRC-QFIPXVFZSA-N 1 2 447.000 4.826 50 0 IJAALO CC(C)Oc1ccc(CNC(=O)[C@@H]2CCCN(c3[nH]c4ccc(Cl)cc4[nH+]3)C2)cc1 ZINC000033071623 556852052 /nfs/dbraw/zinc/85/20/52/556852052.db2.gz VIGBUVGCOCOZLC-QGZVFWFLSA-N 1 2 426.948 4.536 50 0 IJAALO O=C(Nc1cc(F)ccc1F)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106591 556859212 /nfs/dbraw/zinc/85/92/12/556859212.db2.gz CUBDMSKIPGNGMM-UHFFFAOYSA-N 1 2 447.489 4.717 50 0 IJAALO O=C(Nc1cccc(F)c1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106612 556859250 /nfs/dbraw/zinc/85/92/50/556859250.db2.gz ORUMZOQXZKBTDI-UHFFFAOYSA-N 1 2 429.499 4.578 50 0 IJAALO CCCCc1[nH]c(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)c[nH+]1 ZINC000019742913 556887111 /nfs/dbraw/zinc/88/71/11/556887111.db2.gz TXQWDXKEEKAXAB-HSZRJFAPSA-N 1 2 434.588 4.548 50 0 IJAALO CCCCc1[nH]cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)[nH+]1 ZINC000019742913 556887114 /nfs/dbraw/zinc/88/71/14/556887114.db2.gz TXQWDXKEEKAXAB-HSZRJFAPSA-N 1 2 434.588 4.548 50 0 IJAALO CCOc1ccc(CN2CC[NH+](Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1 ZINC000019889958 556938857 /nfs/dbraw/zinc/93/88/57/556938857.db2.gz JDAQRPQVQTWRAH-UHFFFAOYSA-N 1 2 446.591 4.991 50 0 IJAALO COc1cccc([C@H]2c3[nH]c4ccccc4c3CC[N@H+]2Cc2ccc(OCCO)cc2)c1 ZINC000020233811 557001892 /nfs/dbraw/zinc/00/18/92/557001892.db2.gz RSARVIMGMMHSEJ-MHZLTWQESA-N 1 2 428.532 4.695 50 0 IJAALO COc1cccc([C@H]2c3[nH]c4ccccc4c3CC[N@@H+]2Cc2ccc(OCCO)cc2)c1 ZINC000020233811 557001897 /nfs/dbraw/zinc/00/18/97/557001897.db2.gz RSARVIMGMMHSEJ-MHZLTWQESA-N 1 2 428.532 4.695 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)cc1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023157487 557030636 /nfs/dbraw/zinc/03/06/36/557030636.db2.gz HCLNNFZJHPFTKT-OAQYLSRUSA-N 1 2 436.556 4.988 50 0 IJAALO COc1cccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000004787056 557119532 /nfs/dbraw/zinc/11/95/32/557119532.db2.gz BMOZRXAWPVJNGG-DEOSSOPVSA-N 1 2 440.503 4.981 50 0 IJAALO Clc1ccc2[nH+]c(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCO4)n2c1 ZINC000004794047 557126085 /nfs/dbraw/zinc/12/60/85/557126085.db2.gz JOJYQUSIRSQJTB-UHFFFAOYSA-N 1 2 448.910 4.964 50 0 IJAALO Cc1cc(NC(=S)NCC[NH+]2CCN(c3cc(Cl)ccc3Cl)CC2)ccc1F ZINC000016393434 557150823 /nfs/dbraw/zinc/15/08/23/557150823.db2.gz IWDNVEXDSLBGRT-UHFFFAOYSA-N 1 2 441.403 4.550 50 0 IJAALO CN(C)c1ccccc1CN1CCC[N@H+](Cc2ccccc2N(C)C)C1c1ccncc1 ZINC000095616591 557159611 /nfs/dbraw/zinc/15/96/11/557159611.db2.gz KVQOGDQTWWCZFX-UHFFFAOYSA-N 1 2 429.612 4.620 50 0 in-vitro IJAALO CN(C)c1ccccc1CN1CCC[N@@H+](Cc2ccccc2N(C)C)C1c1ccncc1 ZINC000095616591 557159615 /nfs/dbraw/zinc/15/96/15/557159615.db2.gz KVQOGDQTWWCZFX-UHFFFAOYSA-N 1 2 429.612 4.620 50 0 in-vitro IJAALO Cc1ccc(-n2ncc(C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)c2C(F)(F)F)cc1 ZINC000025179627 557199172 /nfs/dbraw/zinc/19/91/72/557199172.db2.gz ANFXDOKTEBINHK-UHFFFAOYSA-N 1 2 425.414 4.697 50 0 IJAALO O=C(NCCc1ccccc1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023320019 557231640 /nfs/dbraw/zinc/23/16/40/557231640.db2.gz URJWENCCESSCJP-UHFFFAOYSA-N 1 2 435.518 4.624 50 0 IJAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1 ZINC000022920905 557273274 /nfs/dbraw/zinc/27/32/74/557273274.db2.gz DHTDNFYZLNCEPW-LICLKQGHSA-N 1 2 439.603 4.546 50 0 IJAALO O=C(C[NH+]1CCN(C/C=C/c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1 ZINC000022920905 557273275 /nfs/dbraw/zinc/27/32/75/557273275.db2.gz DHTDNFYZLNCEPW-LICLKQGHSA-N 1 2 439.603 4.546 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C3CC3)nc2N2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000096317171 557451597 /nfs/dbraw/zinc/45/15/97/557451597.db2.gz INSXWMQSTVEYOO-UHFFFAOYSA-N 1 2 432.593 4.586 50 0 IJAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@H](C)c2ccccc2)c1 ZINC000104965853 557469805 /nfs/dbraw/zinc/46/98/05/557469805.db2.gz QVTYOGVBBXFECZ-QPPBQGQZSA-N 1 2 447.579 4.964 50 0 IJAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@H](C)c2ccccc2)c1 ZINC000104965853 557469809 /nfs/dbraw/zinc/46/98/09/557469809.db2.gz QVTYOGVBBXFECZ-QPPBQGQZSA-N 1 2 447.579 4.964 50 0 IJAALO Clc1cccc(-c2n[nH]cc2C[NH2+]Cc2noc(-c3cccc(Br)c3)n2)c1 ZINC000225734442 557770520 /nfs/dbraw/zinc/77/05/20/557770520.db2.gz HZVWMCTZFYUWBH-UHFFFAOYSA-N 1 2 444.720 4.832 50 0 IJAALO CCOc1cc2[nH]c(=S)n(C3CC[NH+](Cc4ccccc4)CC3)c(=O)c2cc1OCC ZINC000003010187 562931712 /nfs/dbraw/zinc/93/17/12/562931712.db2.gz BYZRUFPDIGIPLF-UHFFFAOYSA-N 1 2 439.581 4.694 50 0 IJAALO O=C(Nc1ccc(Cl)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)C2CCCCC2)CC1 ZINC000036311288 568997205 /nfs/dbraw/zinc/99/72/05/568997205.db2.gz ILQQPHQGYGTGSX-QFIPXVFZSA-N 1 2 432.008 4.562 50 0 IJAALO Cc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000036344862 569080369 /nfs/dbraw/zinc/08/03/69/569080369.db2.gz GAQLTDGAMPMJFK-AREMUKBSSA-N 1 2 427.523 4.870 50 0 IJAALO Cc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000036344862 569080371 /nfs/dbraw/zinc/08/03/71/569080371.db2.gz GAQLTDGAMPMJFK-AREMUKBSSA-N 1 2 427.523 4.870 50 0 IJAALO Cc1ccccc1-c1nc(C[N@@H+]2CCCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)no1 ZINC000089696905 569161392 /nfs/dbraw/zinc/16/13/92/569161392.db2.gz KMJGPDCFGSQZBB-UXHICEINSA-N 1 2 426.561 4.799 50 0 IJAALO Cc1ccccc1-c1nc(C[N@H+]2CCCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)no1 ZINC000089696905 569161393 /nfs/dbraw/zinc/16/13/93/569161393.db2.gz KMJGPDCFGSQZBB-UXHICEINSA-N 1 2 426.561 4.799 50 0 IJAALO C[C@H](NC(=O)c1cccs1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000016891150 569165734 /nfs/dbraw/zinc/16/57/34/569165734.db2.gz NFUCENPJYVCNPX-HRAATJIYSA-N 1 2 429.586 4.631 50 0 IJAALO C[C@@H](NC(=O)c1cccs1)[C@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000016891147 569165759 /nfs/dbraw/zinc/16/57/59/569165759.db2.gz NFUCENPJYVCNPX-IIBYNOLFSA-N 1 2 429.586 4.631 50 0 IJAALO Cc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)[nH+]1 ZINC000017013860 569170818 /nfs/dbraw/zinc/17/08/18/569170818.db2.gz LNJFDCSJGVQEQB-UHFFFAOYSA-N 1 2 433.537 4.549 50 0 IJAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N[C@H](c1cccs1)c1ccccc1 ZINC000013164898 569256738 /nfs/dbraw/zinc/25/67/38/569256738.db2.gz BZGCKIVKAUHLJM-CPJSRVTESA-N 1 2 434.561 4.562 50 0 IJAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N[C@H](c1cccs1)c1ccccc1 ZINC000013164898 569256739 /nfs/dbraw/zinc/25/67/39/569256739.db2.gz BZGCKIVKAUHLJM-CPJSRVTESA-N 1 2 434.561 4.562 50 0 IJAALO O=S(=O)(NC[C@H]([NH2+]Cc1ccccc1Cl)c1ccccc1)c1ccc(Cl)s1 ZINC000013149385 569312239 /nfs/dbraw/zinc/31/22/39/569312239.db2.gz AWXOQVDCLGUAAK-KRWDZBQOSA-N 1 2 441.405 4.864 50 0 IJAALO Cc1noc(C)c1COc1ccccc1C(=O)N1CC[NH+]([C@H](C)c2cccc(F)c2)CC1 ZINC000095350587 569362052 /nfs/dbraw/zinc/36/20/52/569362052.db2.gz VWQAAUIDXIMPCH-GOSISDBHSA-N 1 2 437.515 4.529 50 0 IJAALO Fc1ccc(-n2c[nH+]c3c2CCN(Cc2nc(-c4cccc(C(F)(F)F)c4)no2)C3)cc1 ZINC000095469112 569371423 /nfs/dbraw/zinc/37/14/23/569371423.db2.gz OYROBIYEPDTISP-UHFFFAOYSA-N 1 2 443.404 4.639 50 0 IJAALO O=C(NCCC1=CCCCC1)C1CCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)CC1 ZINC000096124051 569385426 /nfs/dbraw/zinc/38/54/26/569385426.db2.gz NHXRYJGJQNXEGT-UHFFFAOYSA-N 1 2 429.568 4.644 50 0 IJAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1cccc(Cl)c1 ZINC000096316848 569392845 /nfs/dbraw/zinc/39/28/45/569392845.db2.gz PYPOBIVYDUBIBQ-UHFFFAOYSA-N 1 2 441.019 4.855 50 0 IJAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1cccc(C)c1 ZINC000096316832 569392935 /nfs/dbraw/zinc/39/29/35/569392935.db2.gz XCXSTHYLRCXUTP-UHFFFAOYSA-N 1 2 432.568 4.617 50 0 IJAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2ccc(C)cc2)c(C)[nH+]1 ZINC000096317297 569393386 /nfs/dbraw/zinc/39/33/86/569393386.db2.gz ZFEWRFWCUBGMSP-IBGZPJMESA-N 1 2 432.568 4.753 50 0 IJAALO Cc1nc(N2CCN(C(=O)NC(C)(C)C)CC2)c(Cc2cccc(Cl)c2)c(C(C)C)[nH+]1 ZINC000096317758 569393601 /nfs/dbraw/zinc/39/36/01/569393601.db2.gz BKEZJJLNLBMSRL-UHFFFAOYSA-N 1 2 444.023 4.783 50 0 IJAALO C[C@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccccc1)[NH+](C)C ZINC000002726080 569418557 /nfs/dbraw/zinc/41/85/57/569418557.db2.gz XRFNPYYBZFZILP-CQSZACIVSA-N 1 2 449.502 4.640 50 0 IJAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000056945234 569427971 /nfs/dbraw/zinc/42/79/71/569427971.db2.gz QRMVIYOEBMRMHD-OAQYLSRUSA-N 1 2 443.469 4.592 50 0 IJAALO CC(C)(C)c1cnc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)o1 ZINC000058009936 569444797 /nfs/dbraw/zinc/44/47/97/569444797.db2.gz JTRRTOSKBZAYAL-UHFFFAOYSA-N 1 2 429.565 4.970 50 0 IJAALO O=C(Cn1c2ccccc2nc1N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000003418601 569450333 /nfs/dbraw/zinc/45/03/33/569450333.db2.gz ZGCFPVUOLVFMJB-UHFFFAOYSA-N 1 2 444.966 4.895 50 0 IJAALO O=C(c1cc(-c2ccccn2)nc2ccccc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000031810197 569457712 /nfs/dbraw/zinc/45/77/12/569457712.db2.gz HFYVQXXXLDMFAM-DHZHZOJOSA-N 1 2 434.543 4.768 50 0 IJAALO CCCCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c2ccccc12 ZINC000031903893 569458343 /nfs/dbraw/zinc/45/83/43/569458343.db2.gz NFPDWNWXXBJCDK-UHFFFAOYSA-N 1 2 438.593 4.525 50 0 IJAALO COc1ccc(Br)cc1C[N@@H+](C)[C@H](C)C(=O)Nc1cc(Cl)ccc1OC ZINC000008754194 569473816 /nfs/dbraw/zinc/47/38/16/569473816.db2.gz OJBBVAIKZJAMBH-GFCCVEGCSA-N 1 2 441.753 4.579 50 0 IJAALO COc1ccc(Br)cc1C[N@H+](C)[C@H](C)C(=O)Nc1cc(Cl)ccc1OC ZINC000008754194 569473815 /nfs/dbraw/zinc/47/38/15/569473815.db2.gz OJBBVAIKZJAMBH-GFCCVEGCSA-N 1 2 441.753 4.579 50 0 IJAALO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(SCc2nc(=O)c3sccc3[nH]2)n1 ZINC000008920253 569486442 /nfs/dbraw/zinc/48/64/42/569486442.db2.gz XNACOOOZXCQYPQ-UHFFFAOYSA-N 1 2 445.639 4.740 50 0 IJAALO O=C(CCn1cc[nH+]c1)Nc1cccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1 ZINC000040158137 569494543 /nfs/dbraw/zinc/49/45/43/569494543.db2.gz RHBTXVBJHSFFHV-UHFFFAOYSA-N 1 2 425.492 4.908 50 0 IJAALO COc1cc(NC(=O)Nc2cc(C(F)(F)F)ccc2-n2cc[nH+]c2)cc(OC)c1OC ZINC000009090604 569501031 /nfs/dbraw/zinc/50/10/31/569501031.db2.gz LYCFSVAMCXGKGY-UHFFFAOYSA-N 1 2 436.390 4.561 50 0 IJAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)Nc1ccc2c(c1)OCCCO2 ZINC000009337618 569523600 /nfs/dbraw/zinc/52/36/00/569523600.db2.gz FRXMVHLAPVNRFH-QFIPXVFZSA-N 1 2 426.563 4.557 50 0 IJAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccs1)Nc1ccc2c(c1)OCCCO2 ZINC000009337618 569523601 /nfs/dbraw/zinc/52/36/01/569523601.db2.gz FRXMVHLAPVNRFH-QFIPXVFZSA-N 1 2 426.563 4.557 50 0 IJAALO COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)c(OC)c1 ZINC000009345174 569524066 /nfs/dbraw/zinc/52/40/66/569524066.db2.gz CYKXNCPBWSKQBA-XZOQPEGZSA-N 1 2 444.516 4.570 50 0 IJAALO c1cnn(CC[NH+](Cc2cc(-c3ccccc3)no2)Cc2cc(-c3ccccc3)no2)c1 ZINC000070004904 569527771 /nfs/dbraw/zinc/52/77/71/569527771.db2.gz CJXJLIIBVLOFAX-UHFFFAOYSA-N 1 2 425.492 4.896 50 0 IJAALO CC[C@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1 ZINC000009469567 569538793 /nfs/dbraw/zinc/53/87/93/569538793.db2.gz XHXPPOJXYYACHC-UXHICEINSA-N 1 2 441.645 4.525 50 0 IJAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1cccc2ccccc21 ZINC000009874956 569572571 /nfs/dbraw/zinc/57/25/71/569572571.db2.gz JVYHAYYAMHNIJB-UHFFFAOYSA-N 1 2 443.576 4.747 50 0 IJAALO COc1ccc(C(=O)N(CCCn2cc[nH+]c2)c2nc3ccc(C)cc3s2)cc1OC ZINC000010381564 569581642 /nfs/dbraw/zinc/58/16/42/569581642.db2.gz GTOWQRPFTBHZGG-UHFFFAOYSA-N 1 2 436.537 4.556 50 0 IJAALO COc1ccc(Cl)c2sc(N(CCCn3cc[nH+]c3)C(=O)c3cccs3)nc21 ZINC000010381626 569581695 /nfs/dbraw/zinc/58/16/95/569581695.db2.gz YYEIVDSHSPHHIK-UHFFFAOYSA-N 1 2 432.958 4.953 50 0 IJAALO Cc1ccc2[nH+]c(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCCO4)n2c1 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CCOc1ccc(C(=O)CCC(=O)Nc2nc(C[NH+]3C[C@H](C)C[C@@H](C)C3)cs2)cc1 ZINC000022293831 520887232 /nfs/dbraw/zinc/88/72/32/520887232.db2.gz JEOPSVRQWKSYSC-IAGOWNOFSA-N 1 2 429.586 4.621 50 0 IJAALO CCOc1ccc(C(=O)[C@H](C)Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000012554099 520922990 /nfs/dbraw/zinc/92/29/90/520922990.db2.gz JPVZIMHVYRLXCF-CVEARBPZSA-N 1 2 442.560 4.791 50 0 IJAALO CCCCc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3Cc2ccccc2)cc1 ZINC000013804424 521278579 /nfs/dbraw/zinc/27/85/79/521278579.db2.gz FYVZQPCVUPVEHX-UHFFFAOYSA-N 1 2 431.565 4.948 50 0 IJAALO CC[N@@H+]1CCc2c(sc3nc(CC(C)C)nc(N4CCN(c5ccccc5)CC4)c23)C1 ZINC000035892914 521724901 /nfs/dbraw/zinc/72/49/01/521724901.db2.gz VQLFJUHKTXEZDS-UHFFFAOYSA-N 1 2 435.641 4.594 50 0 IJAALO CC[N@H+]1CCc2c(sc3nc(CC(C)C)nc(N4CCN(c5ccccc5)CC4)c23)C1 ZINC000035892914 521724902 /nfs/dbraw/zinc/72/49/02/521724902.db2.gz VQLFJUHKTXEZDS-UHFFFAOYSA-N 1 2 435.641 4.594 50 0 IJAALO COc1cc(C[NH+]2CCN(c3ccc(C(C)=O)cc3)CC2)ccc1OCc1ccccc1 ZINC000012380102 522386309 /nfs/dbraw/zinc/38/63/09/522386309.db2.gz VWNOEMDVRJBRAW-UHFFFAOYSA-N 1 2 430.548 4.799 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[NH+]1CCC(C)CC1)S2 ZINC000022853286 522537885 /nfs/dbraw/zinc/53/78/85/522537885.db2.gz URMQYSSKDVRDAV-INIZCTEOSA-N 1 2 435.391 4.643 50 0 IJAALO COc1cc(OC)cc([C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)c2[nH+]ccn2C)c1 ZINC000012507356 522882769 /nfs/dbraw/zinc/88/27/69/522882769.db2.gz NKDQXFPHBAJXOZ-SFHVURJKSA-N 1 2 435.311 4.655 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](C)[N@H+](Cc1cc3c(cc1Br)OCCCO3)CC2 ZINC000020567695 523037286 /nfs/dbraw/zinc/03/72/86/523037286.db2.gz KVNMEHXAECFYQB-CQSZACIVSA-N 1 2 448.357 4.747 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+](Cc1cc3c(cc1Br)OCCCO3)CC2 ZINC000020567695 523037294 /nfs/dbraw/zinc/03/72/94/523037294.db2.gz KVNMEHXAECFYQB-CQSZACIVSA-N 1 2 448.357 4.747 50 0 IJAALO COc1ccc(CC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023325431 523894853 /nfs/dbraw/zinc/89/48/53/523894853.db2.gz 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COc1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3noc(-c4ccc(C)cc4)n3)C2)cc1Cl ZINC000021724889 524594174 /nfs/dbraw/zinc/59/41/74/524594174.db2.gz IDWLRNGWSYTKIF-QGZVFWFLSA-N 1 2 440.931 4.558 50 0 IJAALO Cc1cc(Cl)ccc1NC(=O)C1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000021724425 524890702 /nfs/dbraw/zinc/89/07/02/524890702.db2.gz TURFFBVJNKGDJM-UHFFFAOYSA-N 1 2 428.895 4.688 50 0 IJAALO Cc1cc(NC(=O)c2ccc(CN3CC[NH+](Cc4ccccn4)CC3)cc2)ccc1Cl ZINC000022792631 525246087 /nfs/dbraw/zinc/24/60/87/525246087.db2.gz VUEVXFVJSTUPNR-UHFFFAOYSA-N 1 2 434.971 4.614 50 0 IJAALO Cc1cccn2cc(COc3ccc(C(=O)Nc4ccc(N5CCCCC5)nc4)cc3)[nH+]c12 ZINC000012544515 525473764 /nfs/dbraw/zinc/47/37/64/525473764.db2.gz JTLSHVHMPWFENL-UHFFFAOYSA-N 1 2 441.535 4.859 50 0 IJAALO Cc1cc2oc(=O)cc(C[N@H+](C)CC(=O)Nc3ccc(Br)cc3C)c2cc1C ZINC000012931310 525690002 /nfs/dbraw/zinc/69/00/02/525690002.db2.gz IZYDCZRWEPTUEO-UHFFFAOYSA-N 1 2 443.341 4.551 50 0 IJAALO Cc1cc2oc(=O)cc(C[N@@H+](C)CC(=O)Nc3ccc(Br)cc3C)c2cc1C ZINC000012931310 525690010 /nfs/dbraw/zinc/69/00/10/525690010.db2.gz IZYDCZRWEPTUEO-UHFFFAOYSA-N 1 2 443.341 4.551 50 0 IJAALO Cc1ccc(-n2cc(C3=CC[N@H+](CC(=O)NCc4cccc(Cl)c4)CC3)cn2)cc1C ZINC000035403648 525908805 /nfs/dbraw/zinc/90/88/05/525908805.db2.gz WQOPOCXWRINTGO-UHFFFAOYSA-N 1 2 434.971 4.548 50 0 IJAALO Cc1ccc(-n2cc(C3=CC[N@@H+](CC(=O)NCc4cccc(Cl)c4)CC3)cn2)cc1C ZINC000035403648 525908811 /nfs/dbraw/zinc/90/88/11/525908811.db2.gz WQOPOCXWRINTGO-UHFFFAOYSA-N 1 2 434.971 4.548 50 0 IJAALO C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CC[NH+](Cc2cccs2)CC1 ZINC000022787798 526183608 /nfs/dbraw/zinc/18/36/08/526183608.db2.gz QRADHDUTTPGSCC-MRXNPFEDSA-N 1 2 436.606 4.592 50 0 IJAALO O=C(CC[C@@H]1CCC[N@H+](Cc2c(F)ccc(F)c2F)C1)NCc1ccc(F)c(F)c1 ZINC000012298670 526555018 /nfs/dbraw/zinc/55/50/18/526555018.db2.gz XDWLPSUJAYNYMH-AWEZNQCLSA-N 1 2 426.429 4.691 50 0 IJAALO O=C(CC[C@@H]1CCC[N@@H+](Cc2c(F)ccc(F)c2F)C1)NCc1ccc(F)c(F)c1 ZINC000012298670 526555026 /nfs/dbraw/zinc/55/50/26/526555026.db2.gz XDWLPSUJAYNYMH-AWEZNQCLSA-N 1 2 426.429 4.691 50 0 IJAALO Clc1ccc(-c2nnc([C@@H](c3ccccc3)[NH+]3CCN(c4ccccn4)CC3)o2)cc1 ZINC000021916540 526936172 /nfs/dbraw/zinc/93/61/72/526936172.db2.gz CYEBUZZNSXEQHM-JOCHJYFZSA-N 1 2 431.927 4.697 50 0 IJAALO Cc1nc(Nc2ccc(NC(=O)Nc3ccccc3Cl)cc2)cc(N2CCOCC2)[nH+]1 ZINC000021795605 527003574 /nfs/dbraw/zinc/00/35/74/527003574.db2.gz SKUOTVPMPJYMCZ-UHFFFAOYSA-N 1 2 438.919 4.663 50 0 IJAALO Cc1nc(-n2cccn2)cc(Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)[nH+]1 ZINC000035597360 527005213 /nfs/dbraw/zinc/00/52/13/527005213.db2.gz HNTWNOARUOHVAZ-UHFFFAOYSA-N 1 2 438.413 4.985 50 0 IJAALO O=c1c2ccccc2nc(SC[C@H]2C[N@H+](Cc3ccccc3)CCO2)n1C1CCCC1 ZINC000012749828 527465091 /nfs/dbraw/zinc/46/50/91/527465091.db2.gz KGUSZDQCDRBMKT-OAQYLSRUSA-N 1 2 435.593 4.505 50 0 IJAALO O=c1c2ccccc2nc(SC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)n1C1CCCC1 ZINC000012749828 527465100 /nfs/dbraw/zinc/46/51/00/527465100.db2.gz KGUSZDQCDRBMKT-OAQYLSRUSA-N 1 2 435.593 4.505 50 0 IJAALO COc1ccc([C@@H]2C3=C([NH+]=C4N=CNN42)c2cc(OC)ccc2O[C@@H]3c2ccccc2)cc1 ZINC000002542269 555786700 /nfs/dbraw/zinc/78/67/00/555786700.db2.gz MGVISGQXIVLQPB-JWQCQUIFSA-N 1 2 438.487 4.508 50 0 IJAALO COc1cccc(Oc2nc(N3CCCC3)nc3c2C[N@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000034755547 555900498 /nfs/dbraw/zinc/90/04/98/555900498.db2.gz MOCFMCWLQHMHNA-UHFFFAOYSA-N 1 2 434.515 4.575 50 0 IJAALO COc1cccc(Oc2nc(N3CCCC3)nc3c2C[N@@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000034755547 555900500 /nfs/dbraw/zinc/90/05/00/555900500.db2.gz MOCFMCWLQHMHNA-UHFFFAOYSA-N 1 2 434.515 4.575 50 0 IJAALO COc1ccc(CCN2CNC(SCc3c(C)c(C)c(C)c(C)c3C)=[NH+]C2)cc1OC ZINC000004480747 555996908 /nfs/dbraw/zinc/99/69/08/555996908.db2.gz SLXJPKFYQUGMKQ-UHFFFAOYSA-N 1 2 441.641 4.898 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccccc1F ZINC000032842314 556427921 /nfs/dbraw/zinc/42/79/21/556427921.db2.gz VXFJHLSSEDZSJL-QFIPXVFZSA-N 1 2 449.507 4.578 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1c(C)cccc1C)CC2 ZINC000012989446 556428120 /nfs/dbraw/zinc/42/81/20/556428120.db2.gz XXNYTYCWHSDGKE-RUZDIDTESA-N 1 2 436.577 4.968 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1c(C)cccc1C)CC2 ZINC000012989446 556428124 /nfs/dbraw/zinc/42/81/24/556428124.db2.gz XXNYTYCWHSDGKE-RUZDIDTESA-N 1 2 436.577 4.968 50 0 IJAALO C[C@H](NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000032685512 556429759 /nfs/dbraw/zinc/42/97/59/556429759.db2.gz AUKOPWWMQNKHCZ-KRWDZBQOSA-N 1 2 428.467 4.755 50 0 IJAALO CC[NH+](CC)[C@@H](CNC(=O)c1cc(=O)c2cc(C)c(C)cc2o1)c1ccccc1Cl ZINC000028288997 556448839 /nfs/dbraw/zinc/44/88/39/556448839.db2.gz XKKAXRQXJANOTI-FQEVSTJZSA-N 1 2 426.944 4.876 50 0 IJAALO COc1ccc(Cl)cc1NC(=O)NC1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000013465198 556506841 /nfs/dbraw/zinc/50/68/41/556506841.db2.gz XVRVKEMAWIXRBR-UHFFFAOYSA-N 1 2 426.319 4.927 50 0 IJAALO COc1ccccc1C(=O)N1CCN(c2nc(-c3ccccc3)[nH+]c(C)c2C(C)C)CC1 ZINC000033776853 556632309 /nfs/dbraw/zinc/63/23/09/556632309.db2.gz UKWZFFBKGRKTMC-UHFFFAOYSA-N 1 2 430.552 4.546 50 0 IJAALO O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(c2[nH+]cccc2-n2cccc2)CC1 ZINC000033034616 556716702 /nfs/dbraw/zinc/71/67/02/556716702.db2.gz UITWNUWSNFHHIA-UHFFFAOYSA-N 1 2 430.430 4.626 50 0 IJAALO CCCc1ncc(C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1 ZINC000055360850 556740780 /nfs/dbraw/zinc/74/07/80/556740780.db2.gz LIWRKWAGODORBQ-JOCHJYFZSA-N 1 2 431.540 4.610 50 0 IJAALO CCCc1ncc(C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1 ZINC000055360850 556740784 /nfs/dbraw/zinc/74/07/84/556740784.db2.gz LIWRKWAGODORBQ-JOCHJYFZSA-N 1 2 431.540 4.610 50 0 IJAALO C[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000058377514 556783758 /nfs/dbraw/zinc/78/37/58/556783758.db2.gz SOMIDSIHUPUOAD-FUHWJXTLSA-N 1 2 433.257 4.541 50 0 IJAALO C[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000058377514 556783761 /nfs/dbraw/zinc/78/37/61/556783761.db2.gz SOMIDSIHUPUOAD-FUHWJXTLSA-N 1 2 433.257 4.541 50 0 IJAALO CCOc1cc(C[NH+]2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)ccc1OC ZINC000019913642 556943649 /nfs/dbraw/zinc/94/36/49/556943649.db2.gz AVLZDTTWZCJILS-UHFFFAOYSA-N 1 2 444.575 4.570 50 0 IJAALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1sc2ccccc2c1Cl ZINC000019922503 556943897 /nfs/dbraw/zinc/94/38/97/556943897.db2.gz DKZOEDGYTFTIPY-UHFFFAOYSA-N 1 2 445.997 4.514 50 0 IJAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022920001 557047046 /nfs/dbraw/zinc/04/70/46/557047046.db2.gz DKFBWHDXRXVVFF-DEOSSOPVSA-N 1 2 435.593 4.644 50 0 IJAALO Fc1ccc(OCCOCC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022938759 557053366 /nfs/dbraw/zinc/05/33/66/557053366.db2.gz FNSPNUDMPGPARI-UHFFFAOYSA-N 1 2 434.555 4.628 50 0 IJAALO O=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000033287253 557064391 /nfs/dbraw/zinc/06/43/91/557064391.db2.gz QAZXFPFZGFENRQ-UHFFFAOYSA-N 1 2 433.911 4.964 50 0 IJAALO O=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000033287253 557064394 /nfs/dbraw/zinc/06/43/94/557064394.db2.gz QAZXFPFZGFENRQ-UHFFFAOYSA-N 1 2 433.911 4.964 50 0 IJAALO Cc1nc(N2CCCC2)cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)[nH+]1 ZINC000033318483 557100073 /nfs/dbraw/zinc/10/00/73/557100073.db2.gz WETMRLSDBSIPBP-UHFFFAOYSA-N 1 2 443.960 4.583 50 0 IJAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)cc(N2CCCC2)[nH+]1 ZINC000033318483 557100085 /nfs/dbraw/zinc/10/00/85/557100085.db2.gz WETMRLSDBSIPBP-UHFFFAOYSA-N 1 2 443.960 4.583 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3ccc(C)cc3C)CC2)cc1 ZINC000000694592 557137435 /nfs/dbraw/zinc/13/74/35/557137435.db2.gz STUBLAZOPGIPSZ-UHFFFAOYSA-N 1 2 443.595 4.964 50 0 IJAALO CC[C@@H](C)c1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317076 557198880 /nfs/dbraw/zinc/19/88/80/557198880.db2.gz LOTSJLXLUKDEAC-GOSISDBHSA-N 1 2 426.580 4.723 50 0 IJAALO COC(=O)c1ccc(C)c(NC(=O)c2cccc(OCc3cn4cc(C)ccc4[nH+]3)c2)c1 ZINC000011647092 557231305 /nfs/dbraw/zinc/23/13/05/557231305.db2.gz LMGNBSSAZKKODJ-UHFFFAOYSA-N 1 2 429.476 4.569 50 0 IJAALO O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000027344537 557260380 /nfs/dbraw/zinc/26/03/80/557260380.db2.gz GFGFPPWKHHDIMN-GOSISDBHSA-N 1 2 431.319 4.667 50 0 IJAALO COc1cccc(CN(C)C(=O)c2ccc(OCc3cn4cc(C)ccc4[nH+]3)cc2)c1OC ZINC000027482801 557262773 /nfs/dbraw/zinc/26/27/73/557262773.db2.gz LRXMMCGVEJRKFZ-UHFFFAOYSA-N 1 2 445.519 4.511 50 0 IJAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)nc(C)[nH+]1 ZINC000033324506 557332896 /nfs/dbraw/zinc/33/28/96/557332896.db2.gz XJYWGRVPEMVETN-UHFFFAOYSA-N 1 2 445.976 4.829 50 0 IJAALO Cc1nc(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000033511728 557403552 /nfs/dbraw/zinc/40/35/52/557403552.db2.gz SJAPOSLFEOXHTQ-SFHVURJKSA-N 1 2 440.607 4.934 50 0 IJAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)n1 ZINC000009573426 562973388 /nfs/dbraw/zinc/97/33/88/562973388.db2.gz IHZQREXWBUDTMP-UHFFFAOYSA-N 1 2 444.333 4.983 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@@H+]4CCC[C@@H](OCc5ccccn5)C4)n3)CCCC2)cc1 ZINC000012301185 568612929 /nfs/dbraw/zinc/61/29/29/568612929.db2.gz MYDZTWBIOMJHCA-HSZRJFAPSA-N 1 2 432.568 4.814 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@H+]4CCC[C@@H](OCc5ccccn5)C4)n3)CCCC2)cc1 ZINC000012301185 568612931 /nfs/dbraw/zinc/61/29/31/568612931.db2.gz MYDZTWBIOMJHCA-HSZRJFAPSA-N 1 2 432.568 4.814 50 0 IJAALO CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)C[C@H](C)S4)cc2)CC1 ZINC000015730980 568814428 /nfs/dbraw/zinc/81/44/28/568814428.db2.gz WMDFKHQSDUAJRQ-INIZCTEOSA-N 1 2 445.610 4.547 50 0 IJAALO COc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccco2)[NH+]2CCOCC2)cc1 ZINC000015859306 568847196 /nfs/dbraw/zinc/84/71/96/568847196.db2.gz AYIZCYWYEVHXMB-QHCPKHFHSA-N 1 2 432.476 4.708 50 0 IJAALO COc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2ccco2)[NH+]2CCOCC2)cc1 ZINC000015859305 568847236 /nfs/dbraw/zinc/84/72/36/568847236.db2.gz AYIZCYWYEVHXMB-HSZRJFAPSA-N 1 2 432.476 4.708 50 0 IJAALO COc1cc(C(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc(OC)c1OC ZINC000015863694 568849346 /nfs/dbraw/zinc/84/93/46/568849346.db2.gz RCXMYUHREKZTOZ-UHFFFAOYSA-N 1 2 445.519 4.637 50 0 IJAALO O=C(CCSc1ccc(F)cc1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000015880243 568854260 /nfs/dbraw/zinc/85/42/60/568854260.db2.gz ZVGNTRSKGHZYLA-UHFFFAOYSA-N 1 2 427.570 4.961 50 0 IJAALO O=C(CCSc1ccc(F)cc1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000015880243 568854261 /nfs/dbraw/zinc/85/42/61/568854261.db2.gz ZVGNTRSKGHZYLA-UHFFFAOYSA-N 1 2 427.570 4.961 50 0 IJAALO COc1ccc([C@@H](CNc2cc(C(F)(F)F)nc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000089438860 568924779 /nfs/dbraw/zinc/92/47/79/568924779.db2.gz SZGYFDJTWHUHJS-OAQYLSRUSA-N 1 2 431.458 4.748 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[N@@H+]1CCC[C@@H](C)C1)S2 ZINC000016690032 568938579 /nfs/dbraw/zinc/93/85/79/568938579.db2.gz GXFVLAMSCDUJEK-WBMJQRKESA-N 1 2 435.391 4.643 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[N@H+]1CCC[C@@H](C)C1)S2 ZINC000016690032 568938580 /nfs/dbraw/zinc/93/85/80/568938580.db2.gz GXFVLAMSCDUJEK-WBMJQRKESA-N 1 2 435.391 4.643 50 0 IJAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NCc3cccnc3)co2)Cc2ccccc2)c1 ZINC000036073736 568946284 /nfs/dbraw/zinc/94/62/84/568946284.db2.gz CYLJJWCMHWNKJK-UHFFFAOYSA-N 1 2 440.547 4.819 50 0 IJAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NCc3cccnc3)co2)Cc2ccccc2)c1 ZINC000036073736 568946286 /nfs/dbraw/zinc/94/62/86/568946286.db2.gz CYLJJWCMHWNKJK-UHFFFAOYSA-N 1 2 440.547 4.819 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4cc(C)ccc4C)CC3)cc(C)[nH+]2)cc1 ZINC000064800417 568961324 /nfs/dbraw/zinc/96/13/24/568961324.db2.gz WWRLWSHCTKIDDC-UHFFFAOYSA-N 1 2 430.556 4.808 50 0 IJAALO Cc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccccc1F)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147129 568962522 /nfs/dbraw/zinc/96/25/22/568962522.db2.gz PMUPHGFSKUWINQ-RPWUZVMVSA-N 1 2 448.538 4.569 50 0 IJAALO Cc1ccccc1OC[C@H](O)C[N@H+](Cc1ccccc1F)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147129 568962523 /nfs/dbraw/zinc/96/25/23/568962523.db2.gz PMUPHGFSKUWINQ-RPWUZVMVSA-N 1 2 448.538 4.569 50 0 IJAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NC[C@H](C)CC)C3CCCC3)CC2)cc1 ZINC000036254447 568984694 /nfs/dbraw/zinc/98/46/94/568984694.db2.gz WWRHBDATEKPUEV-BWKNWUBXSA-N 1 2 441.660 4.508 50 0 IJAALO CNC(=O)c1ccc(CNc2[nH+]c3cc(C(F)(F)F)ccc3n2Cc2ccco2)cc1 ZINC000170607163 569144289 /nfs/dbraw/zinc/14/42/89/569144289.db2.gz XGGHTRFDVDCUPN-UHFFFAOYSA-N 1 2 428.414 4.668 50 0 IJAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)[nH+]1 ZINC000017013299 569170780 /nfs/dbraw/zinc/17/07/80/569170780.db2.gz TUIZPAPMYHGXSQ-UHFFFAOYSA-N 1 2 445.567 4.915 50 0 IJAALO CCCN(C)c1cc(CC)[nH+]c(SCc2cccc(C(=O)NCc3ccccn3)c2)n1 ZINC000096211162 569386650 /nfs/dbraw/zinc/38/66/50/569386650.db2.gz XBNJQRMRTQRTFZ-UHFFFAOYSA-N 1 2 435.597 4.503 50 0 IJAALO CC[C@H](C)c1nc(N2CCN(C(=O)NC(C)(C)C)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317003 569392985 /nfs/dbraw/zinc/39/29/85/569392985.db2.gz XHOKTYJEFHTCLF-KRWDZBQOSA-N 1 2 441.595 4.659 50 0 IJAALO Cc1cccc(Cc2c(C)[nH+]c(C(C)C)nc2N2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000096317250 569393175 /nfs/dbraw/zinc/39/31/75/569393175.db2.gz VQZUNHQFABICMP-UHFFFAOYSA-N 1 2 446.570 4.909 50 0 IJAALO CC[C@H](C)c1nc(N2CCN(C(=O)C(C)C)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317369 569393396 /nfs/dbraw/zinc/39/33/96/569393396.db2.gz WOCUQDMDZLYSKE-INIZCTEOSA-N 1 2 446.998 4.986 50 0 IJAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317358 569393408 /nfs/dbraw/zinc/39/34/08/569393408.db2.gz LUQBPNOIKMQASD-UHFFFAOYSA-N 1 2 432.971 4.596 50 0 IJAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317770 569393595 /nfs/dbraw/zinc/39/35/95/569393595.db2.gz WOIOWDASKSUVJW-UHFFFAOYSA-N 1 2 447.410 4.865 50 0 IJAALO COc1cccc(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@@H](C)c2ccccc2)c1 ZINC000096481253 569400937 /nfs/dbraw/zinc/40/09/37/569400937.db2.gz KTULAXJIIUVFON-IBGZPJMESA-N 1 2 445.519 4.970 50 0 IJAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@@H](C)c2ccccc2)c1 ZINC000096481253 569400938 /nfs/dbraw/zinc/40/09/38/569400938.db2.gz KTULAXJIIUVFON-IBGZPJMESA-N 1 2 445.519 4.970 50 0 IJAALO Cc1nc2cc(F)ccc2cc1C(=O)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000028956772 569423713 /nfs/dbraw/zinc/42/37/13/569423713.db2.gz NJLNJLSMDDJSKY-UHFFFAOYSA-N 1 2 431.433 4.659 50 0 IJAALO Cc1ccc(N2CC[NH+](Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)cc1 ZINC000057427871 569434821 /nfs/dbraw/zinc/43/48/21/569434821.db2.gz APLPLCJMFXDLID-UHFFFAOYSA-N 1 2 440.547 4.946 50 0 IJAALO CN1CC[NH+]([C@@H](c2cccs2)c2c3c(sc2NC(=O)c2ccco2)CCCC3)CC1 ZINC000038546523 569463545 /nfs/dbraw/zinc/46/35/45/569463545.db2.gz DSRUDKFEAQSZAE-NRFANRHFSA-N 1 2 441.622 4.871 50 0 IJAALO COc1ccc([C@@H](C)Nc2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)cc1 ZINC000067288446 569467381 /nfs/dbraw/zinc/46/73/81/569467381.db2.gz LBRBKJDCHRQFNM-OAHLLOKOSA-N 1 2 425.916 4.542 50 0 IJAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1ccc(F)c(Cl)c1)N1CCOCC1 ZINC000067288386 569467423 /nfs/dbraw/zinc/46/74/23/569467423.db2.gz SCRNKVXTBSDBAG-UHFFFAOYSA-N 1 2 434.298 4.765 50 0 IJAALO Cc1ccc(-n2ccnc2SCC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1C ZINC000008719985 569471485 /nfs/dbraw/zinc/47/14/85/569471485.db2.gz MQWILTKVFYPMOC-IBGZPJMESA-N 1 2 431.565 4.644 50 0 IJAALO CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)CCC3)n1Cc1ccccc1)[NH+](C)C ZINC000008902004 569484380 /nfs/dbraw/zinc/48/43/80/569484380.db2.gz UTLMJOAUMHTXPE-JOCHJYFZSA-N 1 2 434.609 4.803 50 0 IJAALO COc1cccc([C@@H](NC(=O)N[C@H](c2ccc(Cl)cc2)C(C)C)c2[nH+]ccn2C)c1 ZINC000040071228 569485737 /nfs/dbraw/zinc/48/57/37/569485737.db2.gz RRAYDFHLEBPKRC-LEWJYISDSA-N 1 2 426.948 4.868 50 0 IJAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(O)cc2)cc1 ZINC000009288272 569519368 /nfs/dbraw/zinc/51/93/68/569519368.db2.gz PACYPQUTGBMEIU-QHCPKHFHSA-N 1 2 426.476 4.678 50 0 IJAALO COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)c(OC)c1 ZINC000009345175 569524102 /nfs/dbraw/zinc/52/41/02/569524102.db2.gz CYKXNCPBWSKQBA-GOTSBHOMSA-N 1 2 444.516 4.570 50 0 IJAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)N1c3ccccc3Sc3ccccc31)CC2 ZINC000009449274 569536163 /nfs/dbraw/zinc/53/61/63/569536163.db2.gz FBLDJVLUABMOQE-UHFFFAOYSA-N 1 2 432.545 4.891 50 0 IJAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)N1c3ccccc3Sc3ccccc31)CC2 ZINC000009449274 569536164 /nfs/dbraw/zinc/53/61/64/569536164.db2.gz FBLDJVLUABMOQE-UHFFFAOYSA-N 1 2 432.545 4.891 50 0 IJAALO CC[C@@H]1CCCCN1C(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1 ZINC000009469569 569538770 /nfs/dbraw/zinc/53/87/70/569538770.db2.gz XHXPPOJXYYACHC-VQTJNVASSA-N 1 2 441.645 4.525 50 0 IJAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1Oc1ccccc1 ZINC000009712682 569562329 /nfs/dbraw/zinc/56/23/29/569562329.db2.gz SLXRNESSHQIJBG-UHFFFAOYSA-N 1 2 429.520 4.768 50 0 IJAALO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000009834344 569570558 /nfs/dbraw/zinc/57/05/58/569570558.db2.gz TUOYOQQMMMRICH-VXKWHMMOSA-N 1 2 436.943 4.786 50 0 IJAALO Cn1cccc1[C@@H]1CCC[N@H+]1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000009834344 569570559 /nfs/dbraw/zinc/57/05/59/569570559.db2.gz TUOYOQQMMMRICH-VXKWHMMOSA-N 1 2 436.943 4.786 50 0 IJAALO Cc1[nH]c2ccccc2c1C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000009847220 569571103 /nfs/dbraw/zinc/57/11/03/569571103.db2.gz WOMVHMNYPFIZFI-OAHLLOKOSA-N 1 2 437.544 4.794 50 0 IJAALO Cc1cccn2cc(CSc3nc4cc(Cl)ccc4c(=O)n3Cc3ccco3)[nH+]c12 ZINC000009963766 569575846 /nfs/dbraw/zinc/57/58/46/569575846.db2.gz UZYXHSPWKOEDHD-UHFFFAOYSA-N 1 2 436.924 4.940 50 0 IJAALO CC[C@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2)CC1)c1ccccc1 ZINC000006168321 132276315 /nfs/dbraw/zinc/27/63/15/132276315.db2.gz CHRFCBSJTHXXTB-DEOSSOPVSA-N 1 2 428.580 4.527 50 0 IJAALO Cc1cc(N2CCN(C(=O)c3ccccc3OCc3ccc(F)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000011077306 132337184 /nfs/dbraw/zinc/33/71/84/132337184.db2.gz BAZCMHINILYIAB-UHFFFAOYSA-N 1 2 448.542 4.589 50 0 IJAALO CC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022645563 519587060 /nfs/dbraw/zinc/58/70/60/519587060.db2.gz ZBGZMSWKCOUZBH-OAQYLSRUSA-N 1 2 440.893 4.781 50 0 IJAALO CCCCc1ccc(-n2nnnc2SCc2cn3cc(Br)ccc3[nH+]2)cc1 ZINC000012624063 521267178 /nfs/dbraw/zinc/26/71/78/521267178.db2.gz PSOCGLIGOFPAKK-UHFFFAOYSA-N 1 2 443.374 4.707 50 0 IJAALO CCCCc1ccc(C(=O)N2CCN(c3cc(C)[nH+]c(-c4cccc(F)c4)n3)CC2)cc1 ZINC000035890291 521270326 /nfs/dbraw/zinc/27/03/26/521270326.db2.gz GRNWYTYNSHUPQL-UHFFFAOYSA-N 1 2 432.543 4.896 50 0 IJAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)[N@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000012796935 521544021 /nfs/dbraw/zinc/54/40/21/521544021.db2.gz RTBCDLOXEBUOGT-CJFMBICVSA-N 1 2 432.520 4.537 50 0 IJAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)[N@@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000012796935 521544029 /nfs/dbraw/zinc/54/40/29/521544029.db2.gz RTBCDLOXEBUOGT-CJFMBICVSA-N 1 2 432.520 4.537 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1nnc(-c2ccco2)o1 ZINC000012790512 521551993 /nfs/dbraw/zinc/55/19/93/521551993.db2.gz FEJVBPSYCOIODV-UHFFFAOYSA-N 1 2 446.507 4.759 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1nnc(-c2ccco2)o1 ZINC000012790512 521552002 /nfs/dbraw/zinc/55/20/02/521552002.db2.gz FEJVBPSYCOIODV-UHFFFAOYSA-N 1 2 446.507 4.759 50 0 IJAALO COC(=O)c1cccc(NC(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)c1 ZINC000013347831 522233026 /nfs/dbraw/zinc/23/30/26/522233026.db2.gz RTFMKARMSIIRBC-UHFFFAOYSA-N 1 2 428.492 4.789 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1ccccc1)[N@H+](Cc1ccccc1F)CC2 ZINC000036043032 523038284 /nfs/dbraw/zinc/03/82/84/523038284.db2.gz AZVFSRPVAAXRCW-HFJWLAOPSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036043032 523038293 /nfs/dbraw/zinc/03/82/93/523038293.db2.gz AZVFSRPVAAXRCW-HFJWLAOPSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccc(O)cc1)[N@H+](Cc1nc(-c3ccccc3)no1)CC2 ZINC000020653668 523040717 /nfs/dbraw/zinc/04/07/17/523040717.db2.gz FCDAYFFDGNWPQH-RUZDIDTESA-N 1 2 443.503 4.607 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccc(O)cc1)[N@@H+](Cc1nc(-c3ccccc3)no1)CC2 ZINC000020653668 523040723 /nfs/dbraw/zinc/04/07/23/523040723.db2.gz FCDAYFFDGNWPQH-RUZDIDTESA-N 1 2 443.503 4.607 50 0 IJAALO COc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000020444178 523321465 /nfs/dbraw/zinc/32/14/65/523321465.db2.gz CTGDPVJLAVDJMW-UHFFFAOYSA-N 1 2 429.611 4.582 50 0 IJAALO COc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000020444178 523321479 /nfs/dbraw/zinc/32/14/79/523321479.db2.gz CTGDPVJLAVDJMW-UHFFFAOYSA-N 1 2 429.611 4.582 50 0 IJAALO COCCN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(F)c1 ZINC000035979783 523779175 /nfs/dbraw/zinc/77/91/75/523779175.db2.gz UWXWXYQYAAWWCP-UHFFFAOYSA-N 1 2 436.314 4.666 50 0 IJAALO COCCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(C)cc1 ZINC000035979619 523779479 /nfs/dbraw/zinc/77/94/79/523779479.db2.gz PSRDLUNPCOTBDA-UHFFFAOYSA-N 1 2 432.351 4.835 50 0 IJAALO CCc1cc2oc(=O)cc(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)c2cc1Cl ZINC000022917351 523851518 /nfs/dbraw/zinc/85/15/18/523851518.db2.gz PTHBERWQEZZXJH-UHFFFAOYSA-N 1 2 431.363 4.980 50 0 IJAALO C[C@H](C[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)Nc1ccnc(Oc2ccccc2)c1 ZINC000078937681 524347528 /nfs/dbraw/zinc/34/75/28/524347528.db2.gz ICULMWXSNVDWAV-OAQYLSRUSA-N 1 2 446.551 4.629 50 0 IJAALO COc1ccccc1N1CC[NH+]([C@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)C2)CC1 ZINC000020538720 524562255 /nfs/dbraw/zinc/56/22/55/524562255.db2.gz XSFSFULODWJHPX-NRFANRHFSA-N 1 2 433.518 4.501 50 0 IJAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@H](C)NC(=O)c2cccs2)CC1 ZINC000020857501 524562787 /nfs/dbraw/zinc/56/27/87/524562787.db2.gz JYRPPMBVPIGWJP-JTSKRJEESA-N 1 2 441.622 4.500 50 0 IJAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)[nH+]c(C)n2)cc1 ZINC000021795304 525322981 /nfs/dbraw/zinc/32/29/81/525322981.db2.gz ICECCWVDKDLYBV-UHFFFAOYSA-N 1 2 436.947 4.845 50 0 IJAALO Fc1ccc([C@H](c2nnc(-c3ccccc3)o2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020988614 526366682 /nfs/dbraw/zinc/36/66/82/526366682.db2.gz KFNFCUJEJOCMKI-HSZRJFAPSA-N 1 2 432.474 4.926 50 0 IJAALO c1csc(-c2nnc(SCc3[nH+]ccn3Cc3ccccc3)n2C[C@@H]2CCCO2)c1 ZINC000040067281 526576447 /nfs/dbraw/zinc/57/64/47/526576447.db2.gz MYVPNWLPRUKQJH-SFHVURJKSA-N 1 2 437.594 4.723 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1cccc(C(F)(F)F)c1 ZINC000000882838 527073287 /nfs/dbraw/zinc/07/32/87/527073287.db2.gz LFFTYIJZJZCMKZ-UHFFFAOYSA-N 1 2 429.427 4.565 50 0 IJAALO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000012567100 527405127 /nfs/dbraw/zinc/40/51/27/527405127.db2.gz TUOYOQQMMMRICH-FCHUYYIVSA-N 1 2 436.943 4.786 50 0 IJAALO Cn1cccc1[C@@H]1CCC[N@H+]1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000012567100 527405135 /nfs/dbraw/zinc/40/51/35/527405135.db2.gz TUOYOQQMMMRICH-FCHUYYIVSA-N 1 2 436.943 4.786 50 0 IJAALO O=C(NC1CCCCCCC1)[C@H]1CCCN(c2[nH]c3ccc(Br)cc3[nH+]2)C1 ZINC000033071265 527521165 /nfs/dbraw/zinc/52/11/65/527521165.db2.gz MKZNNWAWRGTTKK-HNNXBMFYSA-N 1 2 433.394 4.771 50 0 IJAALO CCCn1c2ccccc2[nH+]c1N1CCC(NC(=O)c2ccc(Br)cc2)CC1 ZINC000034907119 555920591 /nfs/dbraw/zinc/92/05/91/555920591.db2.gz UOBNQEGUZSWTAK-UHFFFAOYSA-N 1 2 441.373 4.608 50 0 IJAALO O=C(NCc1cccnc1)C1CCN(c2[nH+]c3ccccc3n2CC2CCCCC2)CC1 ZINC000034906532 555920685 /nfs/dbraw/zinc/92/06/85/555920685.db2.gz GGDWHFHYTHVFGD-UHFFFAOYSA-N 1 2 431.584 4.544 50 0 IJAALO CCCCC(=O)N1CC[NH+](C[C@@H](OCc2cccc(Cl)c2)c2cccc(OC)c2)CC1 ZINC000034915453 555930353 /nfs/dbraw/zinc/93/03/53/555930353.db2.gz XMVKLKNOXHUEDT-XMMPIXPASA-N 1 2 445.003 4.941 50 0 IJAALO COc1ccc(OC)c([C@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@@H]3c2cccs2)c1 ZINC000002707417 556124136 /nfs/dbraw/zinc/12/41/36/556124136.db2.gz BUSVAYFGAINJGG-XZOQPEGZSA-N 1 2 444.516 4.570 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NCCc3ccccc3)n2n1 ZINC000009882064 556315042 /nfs/dbraw/zinc/31/50/42/556315042.db2.gz SVZPJCDUJGRCGJ-UHFFFAOYSA-N 1 2 447.546 4.833 50 0 IJAALO C/C(=C\c1ccccc1)C[N@@H+](C)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 ZINC000011783909 556352146 /nfs/dbraw/zinc/35/21/46/556352146.db2.gz LNUFMSBICYVURL-NBVRZTHBSA-N 1 2 443.016 4.931 50 0 IJAALO C/C(=C\c1ccccc1)C[N@H+](C)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 ZINC000011783909 556352149 /nfs/dbraw/zinc/35/21/49/556352149.db2.gz LNUFMSBICYVURL-NBVRZTHBSA-N 1 2 443.016 4.931 50 0 IJAALO CCn1ccnc1C[N@H+](C)Cc1cn(-c2ccccc2C)nc1-c1ccc(OC)c(F)c1 ZINC000011936456 556378853 /nfs/dbraw/zinc/37/88/53/556378853.db2.gz YGSXWIJEVZLBDP-UHFFFAOYSA-N 1 2 433.531 4.844 50 0 IJAALO CCn1ccnc1C[N@@H+](C)Cc1cn(-c2ccccc2C)nc1-c1ccc(OC)c(F)c1 ZINC000011936456 556378855 /nfs/dbraw/zinc/37/88/55/556378855.db2.gz YGSXWIJEVZLBDP-UHFFFAOYSA-N 1 2 433.531 4.844 50 0 IJAALO CCn1cc[nH+]c1CN(C)Cc1cn(-c2ccccc2C)nc1-c1ccc(OC)c(F)c1 ZINC000011936456 556378857 /nfs/dbraw/zinc/37/88/57/556378857.db2.gz YGSXWIJEVZLBDP-UHFFFAOYSA-N 1 2 433.531 4.844 50 0 IJAALO CC(C)(C)c1[nH]c2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)o3)cc2[nH+]1 ZINC000032826900 556411131 /nfs/dbraw/zinc/41/11/31/556411131.db2.gz MOSXBNOADPVZED-UHFFFAOYSA-N 1 2 425.489 4.780 50 0 IJAALO Cc1ccc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(Br)c1 ZINC000012981452 556424469 /nfs/dbraw/zinc/42/44/69/556424469.db2.gz QMXFQFSIPXFLBL-LJQANCHMSA-N 1 2 445.357 4.694 50 0 IJAALO Cc1ccc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(Br)c1 ZINC000012981452 556424472 /nfs/dbraw/zinc/42/44/72/556424472.db2.gz QMXFQFSIPXFLBL-LJQANCHMSA-N 1 2 445.357 4.694 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1cc(C)ccc1C)CC2 ZINC000012995260 556430624 /nfs/dbraw/zinc/43/06/24/556430624.db2.gz OAMCPVWCUJRAGO-VWLOTQADSA-N 1 2 436.577 4.968 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1cc(C)ccc1C)CC2 ZINC000012995260 556430628 /nfs/dbraw/zinc/43/06/28/556430628.db2.gz OAMCPVWCUJRAGO-VWLOTQADSA-N 1 2 436.577 4.968 50 0 IJAALO O=C(C[N@H+]1CC=C(c2ccc(O)cc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000032851111 556431748 /nfs/dbraw/zinc/43/17/48/556431748.db2.gz NCXQYXBPKNJFDC-OAQYLSRUSA-N 1 2 449.601 4.982 50 0 IJAALO O=C(C[N@@H+]1CC=C(c2ccc(O)cc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000032851111 556431749 /nfs/dbraw/zinc/43/17/49/556431749.db2.gz NCXQYXBPKNJFDC-OAQYLSRUSA-N 1 2 449.601 4.982 50 0 IJAALO Cc1cc(C)c2nc(S[C@H](C)C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc(C)c2c1 ZINC000013014283 556437086 /nfs/dbraw/zinc/43/70/86/556437086.db2.gz PGVJTQIHFCSIKA-OAQYLSRUSA-N 1 2 433.621 4.985 50 0 IJAALO CC[NH+](CC)[C@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccccc1Cl ZINC000028288950 556448875 /nfs/dbraw/zinc/44/88/75/556448875.db2.gz IVSHRILGUQHHHH-GOSISDBHSA-N 1 2 433.335 4.913 50 0 IJAALO CCOC(=O)c1oc2ccccc2c1C[N@H+](C)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000013062234 556450776 /nfs/dbraw/zinc/45/07/76/556450776.db2.gz ZKCFLQQLQIIIKC-UHFFFAOYSA-N 1 2 435.307 4.987 50 0 IJAALO CCOC(=O)c1oc2ccccc2c1C[N@@H+](C)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000013062234 556450778 /nfs/dbraw/zinc/45/07/78/556450778.db2.gz ZKCFLQQLQIIIKC-UHFFFAOYSA-N 1 2 435.307 4.987 50 0 IJAALO CCCCc1[nH]c(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)c[nH+]1 ZINC000015065558 556492498 /nfs/dbraw/zinc/49/24/98/556492498.db2.gz XGZNLNGDEFQOJQ-QHCPKHFHSA-N 1 2 433.556 4.933 50 0 IJAALO CCCCc1[nH]cc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)[nH+]1 ZINC000015065558 556492502 /nfs/dbraw/zinc/49/25/02/556492502.db2.gz XGZNLNGDEFQOJQ-QHCPKHFHSA-N 1 2 433.556 4.933 50 0 IJAALO COc1cc(OC)c(C2=CC[N@@H+]([C@@H](C)c3nnc(-c4cccs4)o3)CC2)c(OC)c1 ZINC000011063544 556493572 /nfs/dbraw/zinc/49/35/72/556493572.db2.gz HMISCWSTUPYLDE-AWEZNQCLSA-N 1 2 427.526 4.674 50 0 IJAALO COc1cc(OC)c(C2=CC[N@H+]([C@@H](C)c3nnc(-c4cccs4)o3)CC2)c(OC)c1 ZINC000011063544 556493575 /nfs/dbraw/zinc/49/35/75/556493575.db2.gz HMISCWSTUPYLDE-AWEZNQCLSA-N 1 2 427.526 4.674 50 0 IJAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)o1 ZINC000013164534 556496779 /nfs/dbraw/zinc/49/67/79/556496779.db2.gz JOQNDEBHUKIZMD-LJQANCHMSA-N 1 2 444.491 4.808 50 0 IJAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)o1 ZINC000013164534 556496782 /nfs/dbraw/zinc/49/67/82/556496782.db2.gz JOQNDEBHUKIZMD-LJQANCHMSA-N 1 2 444.491 4.808 50 0 IJAALO C[N@H+](C/C=C/c1ccccc1)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 ZINC000015072706 556497108 /nfs/dbraw/zinc/49/71/08/556497108.db2.gz RAVFSCBNXLIWFF-UXBLZVDNSA-N 1 2 428.989 4.540 50 0 IJAALO C[N@@H+](C/C=C/c1ccccc1)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 ZINC000015072706 556497111 /nfs/dbraw/zinc/49/71/11/556497111.db2.gz RAVFSCBNXLIWFF-UXBLZVDNSA-N 1 2 428.989 4.540 50 0 IJAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N[C@H](c1cccs1)c1ccccc1 ZINC000013164897 556497708 /nfs/dbraw/zinc/49/77/08/556497708.db2.gz BZGCKIVKAUHLJM-NLFFAJNJSA-N 1 2 434.561 4.562 50 0 IJAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N[C@H](c1cccs1)c1ccccc1 ZINC000013164897 556497712 /nfs/dbraw/zinc/49/77/12/556497712.db2.gz BZGCKIVKAUHLJM-NLFFAJNJSA-N 1 2 434.561 4.562 50 0 IJAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@H+](C)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000015367489 556523406 /nfs/dbraw/zinc/52/34/06/556523406.db2.gz PSTCAVMJLGHAEM-INIZCTEOSA-N 1 2 437.927 4.796 50 0 IJAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+](C)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000015367489 556523407 /nfs/dbraw/zinc/52/34/07/556523407.db2.gz PSTCAVMJLGHAEM-INIZCTEOSA-N 1 2 437.927 4.796 50 0 IJAALO COc1cc(-c2nn(C[N@H+](C)[C@H]3CCCc4ccccc43)c(=S)o2)cc(OC)c1OC ZINC000032899415 556530754 /nfs/dbraw/zinc/53/07/54/556530754.db2.gz SDVHCPGHTAAIBK-SFHVURJKSA-N 1 2 441.553 4.865 50 0 IJAALO COc1cc(-c2nn(C[N@@H+](C)[C@H]3CCCc4ccccc43)c(=S)o2)cc(OC)c1OC ZINC000032899415 556530758 /nfs/dbraw/zinc/53/07/58/556530758.db2.gz SDVHCPGHTAAIBK-SFHVURJKSA-N 1 2 441.553 4.865 50 0 IJAALO Cc1[nH+]cc(CNC(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)n1-c1ccccc1 ZINC000072309887 556577634 /nfs/dbraw/zinc/57/76/34/556577634.db2.gz OABPBXTUNYOOAW-UHFFFAOYSA-N 1 2 425.492 4.755 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)c1csc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 ZINC000016263155 556595382 /nfs/dbraw/zinc/59/53/82/556595382.db2.gz MFFANVJKNZVUQV-GOSISDBHSA-N 1 2 426.904 4.856 50 0 IJAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c(OC)c1 ZINC000016382432 556603831 /nfs/dbraw/zinc/60/38/31/556603831.db2.gz MMCWBWFFCHILHC-KRWDZBQOSA-N 1 2 440.874 4.734 50 0 IJAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c(OC)c1 ZINC000016382432 556603834 /nfs/dbraw/zinc/60/38/34/556603834.db2.gz MMCWBWFFCHILHC-KRWDZBQOSA-N 1 2 440.874 4.734 50 0 IJAALO CCCn1ncc(C[N@@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1C ZINC000019228928 556717707 /nfs/dbraw/zinc/71/77/07/556717707.db2.gz FVACGAXIOCHVQW-QHCPKHFHSA-N 1 2 433.556 4.782 50 0 IJAALO CCCn1ncc(C[N@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1C ZINC000019228928 556717710 /nfs/dbraw/zinc/71/77/10/556717710.db2.gz FVACGAXIOCHVQW-QHCPKHFHSA-N 1 2 433.556 4.782 50 0 IJAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1Cl ZINC000058161247 556765108 /nfs/dbraw/zinc/76/51/08/556765108.db2.gz RQMRJSFVRKQMEB-XMMPIXPASA-N 1 2 435.955 4.851 50 0 IJAALO CSc1ccc(CCNC(=O)[C@@H]2CCCN(c3[nH]c4ccc(Cl)cc4[nH+]3)C2)cc1 ZINC000033071614 556852004 /nfs/dbraw/zinc/85/20/04/556852004.db2.gz IYPCMOHGAZZBTP-MRXNPFEDSA-N 1 2 428.989 4.514 50 0 IJAALO CCn1c2ccccc2c2cc(C[NH+]3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21 ZINC000019889431 556938813 /nfs/dbraw/zinc/93/88/13/556938813.db2.gz GIKVYGLBNQFJQP-UHFFFAOYSA-N 1 2 447.604 4.629 50 0 IJAALO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2c1C(=O)C[C@@H](/C=C/c1ccccc1)C2 ZINC000019921527 556943903 /nfs/dbraw/zinc/94/39/03/556943903.db2.gz SFNBSQWHFMXOOS-BYUVYSIJSA-N 1 2 438.575 4.566 50 0 IJAALO COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1C[NH+]1CCOCC1 ZINC000020188647 556996083 /nfs/dbraw/zinc/99/60/83/556996083.db2.gz LPZYSHDXFNABAH-AREMUKBSSA-N 1 2 443.547 4.607 50 0 IJAALO COc1cccc([C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2Cc2ccc(OCCO)cc2)c1 ZINC000020233814 557002050 /nfs/dbraw/zinc/00/20/50/557002050.db2.gz RSARVIMGMMHSEJ-HHHXNRCGSA-N 1 2 428.532 4.695 50 0 IJAALO COc1cccc([C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2Cc2ccc(OCCO)cc2)c1 ZINC000020233814 557002052 /nfs/dbraw/zinc/00/20/52/557002052.db2.gz RSARVIMGMMHSEJ-HHHXNRCGSA-N 1 2 428.532 4.695 50 0 IJAALO c1ccc(-c2nc3sc4c(ncnc4SCC[NH+]4CCOCC4)c3c3c2CCC3)cc1 ZINC000020437277 557016958 /nfs/dbraw/zinc/01/69/58/557016958.db2.gz JLAZTLPNMXTSNF-UHFFFAOYSA-N 1 2 448.617 4.820 50 0 IJAALO O=c1cc(C[N@H+](Cc2ccco2)Cc2ccccc2)nc2sc(C3CCCCC3)nn21 ZINC000046032355 557024716 /nfs/dbraw/zinc/02/47/16/557024716.db2.gz RBYFPKKEHILFSX-UHFFFAOYSA-N 1 2 434.565 4.994 50 0 IJAALO O=c1cc(C[N@@H+](Cc2ccco2)Cc2ccccc2)nc2sc(C3CCCCC3)nn21 ZINC000046032355 557024720 /nfs/dbraw/zinc/02/47/20/557024720.db2.gz RBYFPKKEHILFSX-UHFFFAOYSA-N 1 2 434.565 4.994 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[NH+]1C[C@@H](C)C[C@H](C)C1)S2 ZINC000023157029 557029764 /nfs/dbraw/zinc/02/97/64/557029764.db2.gz BFGPWIUEHZHZRY-MKBNYLNASA-N 1 2 435.391 4.635 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(F)cc1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023157484 557030485 /nfs/dbraw/zinc/03/04/85/557030485.db2.gz HCLNNFZJHPFTKT-NRFANRHFSA-N 1 2 436.556 4.988 50 0 IJAALO COc1cccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000023157858 557030779 /nfs/dbraw/zinc/03/07/79/557030779.db2.gz WASKJAUQSQILTM-QFIPXVFZSA-N 1 2 448.592 4.858 50 0 IJAALO O=C(Cn1ccc2c1cc[nH+]c2SCc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 ZINC000033298579 557074579 /nfs/dbraw/zinc/07/45/79/557074579.db2.gz HGQFGJPYOIQMGU-UHFFFAOYSA-N 1 2 449.507 4.878 50 0 IJAALO Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(c2nc(-c3ccc(F)cc3)no2)CC1 ZINC000049403435 557098784 /nfs/dbraw/zinc/09/87/84/557098784.db2.gz MEIVMIDHCOAMBJ-UHFFFAOYSA-N 1 2 428.895 4.656 50 0 IJAALO Cc1nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000033335475 557118605 /nfs/dbraw/zinc/11/86/05/557118605.db2.gz OSFOXWCZHVTAFM-JLHYYAGUSA-N 1 2 446.982 4.700 50 0 IJAALO CC(=O)c1ccc(N2CC[NH+](Cc3c(-c4ccccc4)nc4sccn34)CC2)c(F)c1 ZINC000023982522 557129440 /nfs/dbraw/zinc/12/94/40/557129440.db2.gz RTYZRAORUSKPKA-UHFFFAOYSA-N 1 2 434.540 4.727 50 0 IJAALO COC(=O)c1cc(CSc2nc(C[NH+]3CCCC3)nc3sc(C)c(C)c32)oc1C ZINC000024068633 557134868 /nfs/dbraw/zinc/13/48/68/557134868.db2.gz WNKPQJPNDDJYON-UHFFFAOYSA-N 1 2 431.583 4.884 50 0 IJAALO Cc1ccc([C@H](c2ccccc2C)[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000072260009 557232654 /nfs/dbraw/zinc/23/26/54/557232654.db2.gz KABCTMMCQAWYKB-AREMUKBSSA-N 1 2 434.605 4.708 50 0 IJAALO COc1cccc(CC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023326608 557312439 /nfs/dbraw/zinc/31/24/39/557312439.db2.gz JPNCMUNFUMJBQK-AREMUKBSSA-N 1 2 434.967 4.825 50 0 IJAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)N[C@@H](c2cccs2)c2ccccc2)c1 ZINC000102476765 557325035 /nfs/dbraw/zinc/32/50/35/557325035.db2.gz QIUMSRDWUJNJBT-SQJMNOBHSA-N 1 2 436.577 4.808 50 0 IJAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)N[C@@H](c2cccs2)c2ccccc2)c1 ZINC000102476765 557325039 /nfs/dbraw/zinc/32/50/39/557325039.db2.gz QIUMSRDWUJNJBT-SQJMNOBHSA-N 1 2 436.577 4.808 50 0 IJAALO CN(C)c1cccc(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023331429 557344255 /nfs/dbraw/zinc/34/42/55/557344255.db2.gz ZPRGWTXAIDGEDS-RUZDIDTESA-N 1 2 433.983 4.953 50 0 IJAALO O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000058139167 563143520 /nfs/dbraw/zinc/14/35/20/563143520.db2.gz ZKVPNRZKURKOSA-UHFFFAOYSA-N 1 2 432.273 4.773 50 0 IJAALO Fc1cccc(C[NH+]2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)c1 ZINC000023373506 568613881 /nfs/dbraw/zinc/61/38/81/568613881.db2.gz VRUJDRVNAQJWBR-UHFFFAOYSA-N 1 2 442.538 4.707 50 0 IJAALO CCOC(=O)c1c[nH+]c2ccc(OC)cc2c1Nc1ccc(I)cc1 ZINC000000948628 568643985 /nfs/dbraw/zinc/64/39/85/568643985.db2.gz GUXWVQDSDWIEMK-UHFFFAOYSA-N 1 2 448.260 4.768 50 0 IJAALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)[nH+]c(C)n3)cc2)c(C)c1 ZINC000015671334 568803061 /nfs/dbraw/zinc/80/30/61/568803061.db2.gz AXWYAYBJUVYXIG-UHFFFAOYSA-N 1 2 437.569 4.546 50 0 IJAALO Cn1nc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccccc1-c1cn2c([nH+]1)CCCC2 ZINC000575619169 568882711 /nfs/dbraw/zinc/88/27/11/568882711.db2.gz IGTLKMDMFVHNAG-UHFFFAOYSA-N 1 2 433.462 4.817 50 0 IJAALO CCNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(OCC)cc2)n1 ZINC000036065637 568945303 /nfs/dbraw/zinc/94/53/03/568945303.db2.gz WYMWEHAGXBEZPZ-UHFFFAOYSA-N 1 2 446.551 4.549 50 0 IJAALO CCNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(OCC)cc2)n1 ZINC000036065637 568945304 /nfs/dbraw/zinc/94/53/04/568945304.db2.gz WYMWEHAGXBEZPZ-UHFFFAOYSA-N 1 2 446.551 4.549 50 0 IJAALO CC(C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072192 568945859 /nfs/dbraw/zinc/94/58/59/568945859.db2.gz GHUYLBUBAREVIN-UHFFFAOYSA-N 1 2 434.515 4.678 50 0 IJAALO CC(C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072192 568945860 /nfs/dbraw/zinc/94/58/60/568945860.db2.gz GHUYLBUBAREVIN-UHFFFAOYSA-N 1 2 434.515 4.678 50 0 IJAALO FC(F)(F)c1cccc(-c2noc(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2)c1 ZINC000010036674 569151902 /nfs/dbraw/zinc/15/19/02/569151902.db2.gz MNDYGZQGGVSYGC-QGZVFWFLSA-N 1 2 431.414 4.864 50 0 IJAALO FC(F)(F)c1cccc(-c2noc(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2)c1 ZINC000010036674 569151903 /nfs/dbraw/zinc/15/19/03/569151903.db2.gz MNDYGZQGGVSYGC-QGZVFWFLSA-N 1 2 431.414 4.864 50 0 IJAALO C[C@@H](NC(=O)c1cccs1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000016891153 569165793 /nfs/dbraw/zinc/16/57/93/569165793.db2.gz NFUCENPJYVCNPX-IERDGZPVSA-N 1 2 429.586 4.631 50 0 IJAALO O=C(CNc1cccc2c1CN(c1cccc[nH+]1)C2)Nc1ccc(OC(F)(F)F)cc1 ZINC000089883849 569166549 /nfs/dbraw/zinc/16/65/49/569166549.db2.gz MFSRDGSQAQTOIK-UHFFFAOYSA-N 1 2 428.414 4.551 50 0 IJAALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)c(C)c1 ZINC000017025994 569171137 /nfs/dbraw/zinc/17/11/37/569171137.db2.gz WEQUKQOUJZIUCG-UHFFFAOYSA-N 1 2 437.569 4.546 50 0 IJAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccco3)c2cc1OC ZINC000002106942 569181181 /nfs/dbraw/zinc/18/11/81/569181181.db2.gz RJOQHVWKIKROAJ-UHFFFAOYSA-N 1 2 448.475 4.705 50 0 biogenic IJAALO COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1OC ZINC000002253935 569216692 /nfs/dbraw/zinc/21/66/92/569216692.db2.gz HGNUEJHNYAKQGS-PKTZIBPZSA-N 1 2 444.516 4.570 50 0 IJAALO Cc1oc(-c2ccccc2C)nc1CSCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020241161 569357863 /nfs/dbraw/zinc/35/78/63/569357863.db2.gz KXXPENDWSGBVDW-UHFFFAOYSA-N 1 2 435.593 4.536 50 0 IJAALO Cc1ccccc1-n1ncc(C(=O)N2CCC(CCCn3cc[nH+]c3)CC2)c1C(F)(F)F ZINC000096009093 569379603 /nfs/dbraw/zinc/37/96/03/569379603.db2.gz JUAWNVQRSFNVDJ-UHFFFAOYSA-N 1 2 445.489 4.729 50 0 IJAALO Cc1cc(Br)cc(C)c1NCc1[nH+]ccn1CC(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000096012845 569380231 /nfs/dbraw/zinc/38/02/31/569380231.db2.gz NLSMKIAOSKQFSE-IRXDYDNUSA-N 1 2 433.394 4.664 50 0 IJAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000096292308 569391258 /nfs/dbraw/zinc/39/12/58/569391258.db2.gz IRRTWONXESRDLN-UHFFFAOYSA-N 1 2 442.538 4.862 50 0 IJAALO CCCc1ccc([C@@H](C)NC(=O)C[NH+]2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 ZINC000096299974 569392053 /nfs/dbraw/zinc/39/20/53/569392053.db2.gz CXQOUNWHIZDHNJ-GOSISDBHSA-N 1 2 448.438 4.941 50 0 IJAALO CCOc1ccc([C@H]2CCC[N@@H+]2CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 ZINC000057315216 569430790 /nfs/dbraw/zinc/43/07/90/569430790.db2.gz AUOVXLCQTAEKPX-SHQCIBLASA-N 1 2 443.547 4.800 50 0 IJAALO CCOc1ccc([C@H]2CCC[N@H+]2CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 ZINC000057315216 569430792 /nfs/dbraw/zinc/43/07/92/569430792.db2.gz AUOVXLCQTAEKPX-SHQCIBLASA-N 1 2 443.547 4.800 50 0 IJAALO O=C(c1c[nH+]c2ccc(F)cc2c1NCc1ccc(Br)cc1)N1CCCC1 ZINC000067288252 569467401 /nfs/dbraw/zinc/46/74/01/569467401.db2.gz YBGLUESVXUQKIK-UHFFFAOYSA-N 1 2 428.305 4.985 50 0 IJAALO Cc1ccc(C)c(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(F)cc43)CC2)c1 ZINC000067288152 569467411 /nfs/dbraw/zinc/46/74/11/569467411.db2.gz XJWZNMQIFTUZRW-UHFFFAOYSA-N 1 2 446.570 4.943 50 0 IJAALO CCCOc1ccc(CNc2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)cc1 ZINC000067288340 569467443 /nfs/dbraw/zinc/46/74/43/569467443.db2.gz XGEXXBZKZZGGIM-UHFFFAOYSA-N 1 2 439.943 4.762 50 0 IJAALO Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009292013 569519947 /nfs/dbraw/zinc/51/99/47/569519947.db2.gz VOJIKKIHFNFQCI-PKTZIBPZSA-N 1 2 427.895 4.848 50 0 IJAALO Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)c1 ZINC000009293498 569520252 /nfs/dbraw/zinc/52/02/52/569520252.db2.gz OOAADACSUPZIMW-YADHBBJMSA-N 1 2 431.858 4.678 50 0 IJAALO CC(C)c1noc(C[NH+]2CCC([C@@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)n1 ZINC000069877246 569522537 /nfs/dbraw/zinc/52/25/37/569522537.db2.gz ZXMCTXVACPEDRA-NRFANRHFSA-N 1 2 425.577 4.882 50 0 IJAALO CC(C)Cn1c(=O)c2ccccc2nc1SCc1cn2cc(Br)ccc2[nH+]1 ZINC000009403788 569529525 /nfs/dbraw/zinc/52/95/25/569529525.db2.gz IBXIDUOAMSJVDQ-UHFFFAOYSA-N 1 2 443.370 4.755 50 0 IJAALO Cc1cc(C)c(NC(=O)C[N@@H+](C)[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 ZINC000009501139 569541592 /nfs/dbraw/zinc/54/15/92/569541592.db2.gz JEQKONXDFSEFIK-JOCHJYFZSA-N 1 2 443.591 4.776 50 0 IJAALO Cc1cc(C)c(NC(=O)C[N@H+](C)[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 ZINC000009501139 569541593 /nfs/dbraw/zinc/54/15/93/569541593.db2.gz JEQKONXDFSEFIK-JOCHJYFZSA-N 1 2 443.591 4.776 50 0 IJAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1C(=O)Nc1ccccc1 ZINC000009549285 569546595 /nfs/dbraw/zinc/54/65/95/569546595.db2.gz INUHRWVGJYZLFP-FQEVSTJZSA-N 1 2 449.576 4.620 50 0 IJAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccccc1C(=O)Nc1ccccc1 ZINC000009549285 569546596 /nfs/dbraw/zinc/54/65/96/569546596.db2.gz INUHRWVGJYZLFP-FQEVSTJZSA-N 1 2 449.576 4.620 50 0 IJAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)N[C@H](c2cccs2)c2ccccc2)c1 ZINC000009580430 569548744 /nfs/dbraw/zinc/54/87/44/569548744.db2.gz QIUMSRDWUJNJBT-BWKNWUBXSA-N 1 2 436.577 4.808 50 0 IJAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)N[C@H](c2cccs2)c2ccccc2)c1 ZINC000009580430 569548745 /nfs/dbraw/zinc/54/87/45/569548745.db2.gz QIUMSRDWUJNJBT-BWKNWUBXSA-N 1 2 436.577 4.808 50 0 IJAALO CCOC(=O)[C@@H](Sc1nnc([C@@H](CC)[NH+](C)C)n1Cc1ccccc1)c1ccccc1 ZINC000009592062 569550310 /nfs/dbraw/zinc/55/03/10/569550310.db2.gz BCAOUZJSSSBWNY-RTWAWAEBSA-N 1 2 438.597 4.736 50 0 IJAALO Cc1cc(C(=O)N2CCc3ccccc3C2)c(C)n1-c1ccc(N2CCC(C)CC2)[nH+]c1 ZINC000033277388 569587407 /nfs/dbraw/zinc/58/74/07/569587407.db2.gz AHGJNBWAEFBVJX-UHFFFAOYSA-N 1 2 428.580 4.924 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)N1CCCc2ccccc21 ZINC000009517692 132232569 /nfs/dbraw/zinc/23/25/69/132232569.db2.gz GDARVSGLIGCTAO-UHFFFAOYSA-N 1 2 435.940 4.540 50 0 IJAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)NC3CCCCC3)cc12 ZINC000009776701 132328650 /nfs/dbraw/zinc/32/86/50/132328650.db2.gz UZBGULFPYQRNRV-UHFFFAOYSA-N 1 2 436.600 4.947 50 0 IJAALO Cc1ccc(Cl)cc1N1CC[NH+](Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000013330934 132346480 /nfs/dbraw/zinc/34/64/80/132346480.db2.gz QIENDBJLZKXBFF-UHFFFAOYSA-N 1 2 427.957 4.823 50 0 IJAALO C[C@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000013369344 132346759 /nfs/dbraw/zinc/34/67/59/132346759.db2.gz MXDMJEJUNYSLSD-GOSISDBHSA-N 1 2 445.954 4.662 50 0 IJAALO C[C@@H](C(=O)N1CCN(c2cccc[nH+]2)CC1)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000013369342 132346775 /nfs/dbraw/zinc/34/67/75/132346775.db2.gz MXDMJEJUNYSLSD-SFHVURJKSA-N 1 2 445.954 4.662 50 0 IJAALO CC(C)Cc1cc(C[N@@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)[nH]n1 ZINC000020856549 519431313 /nfs/dbraw/zinc/43/13/13/519431313.db2.gz GDSFQGWUXIMIHY-DEOSSOPVSA-N 1 2 433.556 4.789 50 0 IJAALO CC(C)Cc1cc(C[N@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)[nH]n1 ZINC000020856549 519431327 /nfs/dbraw/zinc/43/13/27/519431327.db2.gz GDSFQGWUXIMIHY-DEOSSOPVSA-N 1 2 433.556 4.789 50 0 IJAALO CCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(C(F)(F)F)c2)CC1 ZINC000035887706 519926832 /nfs/dbraw/zinc/92/68/32/519926832.db2.gz NSLYEDYFJMLIKK-UHFFFAOYSA-N 1 2 448.533 4.932 50 0 IJAALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 ZINC000022558326 522500190 /nfs/dbraw/zinc/50/01/90/522500190.db2.gz OXXZRHVUQREOMB-SFHVURJKSA-N 1 2 426.520 4.728 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1cccc(C)c1C)CC2 ZINC000012877649 523041740 /nfs/dbraw/zinc/04/17/40/523041740.db2.gz ICALRZLZVKOUGG-HHHXNRCGSA-N 1 2 430.548 4.907 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1cccc(C)c1C)CC2 ZINC000012877649 523041752 /nfs/dbraw/zinc/04/17/52/523041752.db2.gz ICALRZLZVKOUGG-HHHXNRCGSA-N 1 2 430.548 4.907 50 0 IJAALO Cc1ccc(C)c(NC(=O)C[N@@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000012867836 524134536 /nfs/dbraw/zinc/13/45/36/524134536.db2.gz GVVZIDYHXMRMCO-UHFFFAOYSA-N 1 2 440.897 4.521 50 0 IJAALO Cc1ccc(C)c(NC(=O)C[N@H+]2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000012867836 524134543 /nfs/dbraw/zinc/13/45/43/524134543.db2.gz GVVZIDYHXMRMCO-UHFFFAOYSA-N 1 2 440.897 4.521 50 0 IJAALO Cc1cc(N(C)Cc2ccccc2)nc(SCc2cccc(C(=O)NCC3CC3)c2)[nH+]1 ZINC000036038728 525029875 /nfs/dbraw/zinc/02/98/75/525029875.db2.gz BNJAFZROCGSDPB-UHFFFAOYSA-N 1 2 432.593 4.854 50 0 IJAALO C[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012558615 525574229 /nfs/dbraw/zinc/57/42/29/525574229.db2.gz FMVZUGCHTJDWQJ-GFCCVEGCSA-N 1 2 429.851 4.584 50 0 IJAALO O=C(CCc1nc2ccccc2s1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000012393171 526655582 /nfs/dbraw/zinc/65/55/82/526655582.db2.gz CYRVTFLFWCXMGM-UHFFFAOYSA-N 1 2 433.499 4.592 50 0 IJAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(Br)cc1Cl ZINC000012910864 526702121 /nfs/dbraw/zinc/70/21/21/526702121.db2.gz HYGBAJIRAYWVJD-CQSZACIVSA-N 1 2 443.794 4.784 50 0 IJAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(Br)cc1Cl ZINC000012910864 526702126 /nfs/dbraw/zinc/70/21/26/526702126.db2.gz HYGBAJIRAYWVJD-CQSZACIVSA-N 1 2 443.794 4.784 50 0 IJAALO O=C(NCc1ccccc1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021158683 526731539 /nfs/dbraw/zinc/73/15/39/526731539.db2.gz ISMLYBMCSRYYSJ-UHFFFAOYSA-N 1 2 442.538 4.757 50 0 IJAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000022773876 526767265 /nfs/dbraw/zinc/76/72/65/526767265.db2.gz JLRAOBZSSRVSTA-JXMROGBWSA-N 1 2 427.548 4.748 50 0 IJAALO O=C(c1csc(-c2ccccc2)n1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000012393228 526900356 /nfs/dbraw/zinc/90/03/56/526900356.db2.gz CHCPFHPWMIMWDP-UHFFFAOYSA-N 1 2 431.483 4.787 50 0 IJAALO Clc1ccccc1C[NH+]1CCN(c2nc3ccccc3c(N3CCCCCC3)n2)CC1 ZINC000041149357 526989746 /nfs/dbraw/zinc/98/97/46/526989746.db2.gz YREQRRKRGNNHPU-UHFFFAOYSA-N 1 2 436.003 4.986 50 0 IJAALO Cc1[nH+]cc(NC(=O)c2cc(=O)c3ccccc3o2)n1-c1nc(-c2cccs2)cs1 ZINC000035682751 527299117 /nfs/dbraw/zinc/29/91/17/527299117.db2.gz HRMBHMKTIWCCMC-UHFFFAOYSA-N 1 2 434.502 4.724 50 0 IJAALO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCOCC2)cc1 ZINC000001448759 555699670 /nfs/dbraw/zinc/69/96/70/555699670.db2.gz NMERSNKCXPQLQJ-NRFANRHFSA-N 1 2 426.538 4.640 50 0 IJAALO Cc1cc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2cccn2C)CC3)ccc1F ZINC000034755809 555901147 /nfs/dbraw/zinc/90/11/47/555901147.db2.gz WUQDJSKGMHAHIV-UHFFFAOYSA-N 1 2 435.547 4.604 50 0 IJAALO Cc1cc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2cccn2C)CC3)ccc1F ZINC000034755809 555901148 /nfs/dbraw/zinc/90/11/48/555901148.db2.gz WUQDJSKGMHAHIV-UHFFFAOYSA-N 1 2 435.547 4.604 50 0 IJAALO CCCCC(=O)N1CC[NH+](C[C@H](OCc2cccc(Cl)c2)c2cccc(OC)c2)CC1 ZINC000034915452 555930233 /nfs/dbraw/zinc/93/02/33/555930233.db2.gz XMVKLKNOXHUEDT-DEOSSOPVSA-N 1 2 445.003 4.941 50 0 IJAALO C/C(=C\c1ccccc1)C[N@@H+](C)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 ZINC000011881348 556373264 /nfs/dbraw/zinc/37/32/64/556373264.db2.gz LNWALDDZDNOEDP-QFXGEWDLSA-N 1 2 449.624 4.680 50 0 IJAALO C/C(=C\c1ccccc1)C[N@H+](C)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 ZINC000011881348 556373266 /nfs/dbraw/zinc/37/32/66/556373266.db2.gz LNWALDDZDNOEDP-QFXGEWDLSA-N 1 2 449.624 4.680 50 0 IJAALO CCOC(=O)Cc1csc(=S)n1C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000014197099 556388908 /nfs/dbraw/zinc/38/89/08/556388908.db2.gz UZIOSTZYWPCOOR-UHFFFAOYSA-N 1 2 433.624 4.831 50 0 IJAALO CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)C[N@H+](C)Cc1ccc(OC)c(OC)c1 ZINC000032654923 556413894 /nfs/dbraw/zinc/41/38/94/556413894.db2.gz HNRJLGNGHJUCDZ-UHFFFAOYSA-N 1 2 438.568 4.763 50 0 IJAALO CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)C[N@@H+](C)Cc1ccc(OC)c(OC)c1 ZINC000032654923 556413896 /nfs/dbraw/zinc/41/38/96/556413896.db2.gz HNRJLGNGHJUCDZ-UHFFFAOYSA-N 1 2 438.568 4.763 50 0 IJAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032859991 556446640 /nfs/dbraw/zinc/44/66/40/556446640.db2.gz MFTOFQYVPOUAPJ-UHFFFAOYSA-N 1 2 427.348 4.899 50 0 IJAALO O=C(CSc1ccncc1)N1CC[NH+](Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC000029255279 556470834 /nfs/dbraw/zinc/47/08/34/556470834.db2.gz NZXWGSCMRUSILN-UHFFFAOYSA-N 1 2 444.025 4.900 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(-n3cc[nH+]c3)c1)CC2 ZINC000072287246 556480409 /nfs/dbraw/zinc/48/04/09/556480409.db2.gz JWTMERIPPDKNCJ-DEOSSOPVSA-N 1 2 445.544 4.739 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccc([C@H](C)CC)cc1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000013134781 556482923 /nfs/dbraw/zinc/48/29/23/556482923.db2.gz RNQIFNMNEXYRNB-OAHLLOKOSA-N 1 2 435.490 4.907 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccc([C@H](C)CC)cc1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000013134781 556482926 /nfs/dbraw/zinc/48/29/26/556482926.db2.gz RNQIFNMNEXYRNB-OAHLLOKOSA-N 1 2 435.490 4.907 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccc([C@@H](C)CC)cc1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000013134780 556482934 /nfs/dbraw/zinc/48/29/34/556482934.db2.gz RNQIFNMNEXYRNB-HNNXBMFYSA-N 1 2 435.490 4.907 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccc([C@@H](C)CC)cc1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000013134780 556482938 /nfs/dbraw/zinc/48/29/38/556482938.db2.gz RNQIFNMNEXYRNB-HNNXBMFYSA-N 1 2 435.490 4.907 50 0 IJAALO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)[N@@H+]1CCc2ccccc2C1 ZINC000034872292 556585020 /nfs/dbraw/zinc/58/50/20/556585020.db2.gz QVFDUJRTIASYAP-QGZVFWFLSA-N 1 2 434.561 4.977 50 0 IJAALO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)[N@H+]1CCc2ccccc2C1 ZINC000034872292 556585022 /nfs/dbraw/zinc/58/50/22/556585022.db2.gz QVFDUJRTIASYAP-QGZVFWFLSA-N 1 2 434.561 4.977 50 0 IJAALO C[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000248027735 556657918 /nfs/dbraw/zinc/65/79/18/556657918.db2.gz SOMIDSIHUPUOAD-SJLPKXTDSA-N 1 2 433.257 4.541 50 0 IJAALO C[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000248027735 556657921 /nfs/dbraw/zinc/65/79/21/556657921.db2.gz SOMIDSIHUPUOAD-SJLPKXTDSA-N 1 2 433.257 4.541 50 0 IJAALO CCOc1cccc(CNc2c(C(=O)N3CCSCC3)c[nH+]c3ccc(F)cc32)c1 ZINC000072328491 556725929 /nfs/dbraw/zinc/72/59/29/556725929.db2.gz CVKSFPMHKVXYHI-UHFFFAOYSA-N 1 2 425.529 4.574 50 0 IJAALO O[C@@H](Cc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1cccn1-c1cccnc1)CCO2 ZINC000055107407 556735056 /nfs/dbraw/zinc/73/50/56/556735056.db2.gz GBRCKPGGVJUJNV-SANMLTNESA-N 1 2 425.532 4.543 50 0 IJAALO O[C@@H](Cc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1cccn1-c1cccnc1)CCO2 ZINC000055107407 556735060 /nfs/dbraw/zinc/73/50/60/556735060.db2.gz GBRCKPGGVJUJNV-SANMLTNESA-N 1 2 425.532 4.543 50 0 IJAALO COc1ccc(-c2nc(C[NH+]3CCN(c4ccc(C(C)=O)cc4)CC3)c(C)o2)c(C)c1C ZINC000055212154 556737928 /nfs/dbraw/zinc/73/79/28/556737928.db2.gz MDQSYJUJDXWLGR-UHFFFAOYSA-N 1 2 433.552 4.800 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)CCC(=O)c1ccc2c(c1)-c1ccccc1C2)c1ccccc1 ZINC000058111918 556759058 /nfs/dbraw/zinc/75/90/58/556759058.db2.gz BEMQKIWAPYYCQR-HHHXNRCGSA-N 1 2 435.527 4.860 50 0 IJAALO CCOc1ccccc1NC(=O)N1CCN(c2cc(C)[nH+]c(Nc3ccc(C)cc3)n2)CC1 ZINC000065363323 556835212 /nfs/dbraw/zinc/83/52/12/556835212.db2.gz ZJFSBYRCHLNRCK-UHFFFAOYSA-N 1 2 446.555 4.590 50 0 IJAALO CSc1ccc(CCNC(=O)C2CCN(c3[nH]c4ccc(Cl)cc4[nH+]3)CC2)cc1 ZINC000033071215 556851622 /nfs/dbraw/zinc/85/16/22/556851622.db2.gz DEWDLYGUEVCIOM-UHFFFAOYSA-N 1 2 428.989 4.514 50 0 IJAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4nc(-c5cccs5)oc4C)CC3)c2c1 ZINC000033088029 556855782 /nfs/dbraw/zinc/85/57/82/556855782.db2.gz AOBVIIYWUPIWHG-UHFFFAOYSA-N 1 2 449.576 4.698 50 0 IJAALO O=C(Nc1ccc(F)cc1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106587 556859164 /nfs/dbraw/zinc/85/91/64/556859164.db2.gz UJFZIDYMDMUXCN-UHFFFAOYSA-N 1 2 429.499 4.578 50 0 IJAALO Cn1cc(C[NH+]2CCN(C(=O)c3ccco3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1 ZINC000019739982 556879425 /nfs/dbraw/zinc/87/94/25/556879425.db2.gz RVKQTTZCINVLAA-UHFFFAOYSA-N 1 2 432.568 4.686 50 0 IJAALO COc1ccc2c(c1OC)[C@H](Cc1ccccc1)[N@H+]1CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000019799497 556916941 /nfs/dbraw/zinc/91/69/41/556916941.db2.gz SKWMDAJIQZJZKL-VXKWHMMOSA-N 1 2 429.516 4.872 50 0 IJAALO COc1ccc2c(c1OC)[C@H](Cc1ccccc1)[N@@H+]1CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000019799497 556916944 /nfs/dbraw/zinc/91/69/44/556916944.db2.gz SKWMDAJIQZJZKL-VXKWHMMOSA-N 1 2 429.516 4.872 50 0 IJAALO O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1[NH2+]Cc1ccco1)c1ccc(Cl)cc1 ZINC000019811062 556919173 /nfs/dbraw/zinc/91/91/73/556919173.db2.gz YNYGNSFWRFHYGN-XZOQPEGZSA-N 1 2 438.936 4.950 50 0 IJAALO O=c1nc(CNc2ccc(Cl)cc2)[nH]c2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000019926504 556944956 /nfs/dbraw/zinc/94/49/56/556944956.db2.gz MYANNGOENYPEGW-UHFFFAOYSA-N 1 2 436.968 4.808 50 0 IJAALO O=c1nc(CNc2ccc(Cl)cc2)[nH]c2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000019926504 556944960 /nfs/dbraw/zinc/94/49/60/556944960.db2.gz MYANNGOENYPEGW-UHFFFAOYSA-N 1 2 436.968 4.808 50 0 IJAALO COC(=O)C[C@@H]([NH2+][C@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1ccc(C)cc1C ZINC000020058057 556975278 /nfs/dbraw/zinc/97/52/78/556975278.db2.gz ULHXJLRJVKEGRM-AOYPEHQESA-N 1 2 446.522 4.991 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(C(C)C)cc1)[NH+]1CCN(c3ccccc3)CC1)S2 ZINC000023157207 557029752 /nfs/dbraw/zinc/02/97/52/557029752.db2.gz AVSWXBCZFMFQQP-QFIPXVFZSA-N 1 2 447.608 4.840 50 0 IJAALO CCc1ccc(Nc2nnc(SC[C@H]3C[N@H+](Cc4ccccc4)CCO3)s2)cc1 ZINC000023486519 557095067 /nfs/dbraw/zinc/09/50/67/557095067.db2.gz LAQNFVPSPBDQBH-HXUWFJFHSA-N 1 2 426.611 4.837 50 0 IJAALO CCc1ccc(Nc2nnc(SC[C@H]3C[N@@H+](Cc4ccccc4)CCO3)s2)cc1 ZINC000023486519 557095069 /nfs/dbraw/zinc/09/50/69/557095069.db2.gz LAQNFVPSPBDQBH-HXUWFJFHSA-N 1 2 426.611 4.837 50 0 IJAALO Cc1cc(C(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1CCc1ccccc1 ZINC000023763179 557114952 /nfs/dbraw/zinc/11/49/52/557114952.db2.gz MQTHPZFGUWZMNM-UHFFFAOYSA-N 1 2 449.639 4.645 50 0 IJAALO O[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)Cn1c[nH+]c2cc(F)c(F)cc21 ZINC000025256993 557201512 /nfs/dbraw/zinc/20/15/12/557201512.db2.gz NVXFZUQCZKHRRF-GOSISDBHSA-N 1 2 430.401 4.760 50 0 IJAALO Cc1noc(C)c1CSc1ncccc1C(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000027680675 557271329 /nfs/dbraw/zinc/27/13/29/557271329.db2.gz QMKWLIKCYYKZBP-HNNXBMFYSA-N 1 2 433.537 4.655 50 0 IJAALO COc1ccc(CC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023325427 557304044 /nfs/dbraw/zinc/30/40/44/557304044.db2.gz HDUYVVQPODPZJB-SANMLTNESA-N 1 2 434.967 4.825 50 0 IJAALO O=C(c1cc(F)c(F)cc1F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023333173 557347086 /nfs/dbraw/zinc/34/70/86/557347086.db2.gz MEZUTRDEGAMTHY-HSZRJFAPSA-N 1 2 428.429 4.790 50 0 IJAALO Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1c[nH+]c(C2CC2)c1 ZINC000149387856 557358454 /nfs/dbraw/zinc/35/84/54/557358454.db2.gz YIDDLAAKOYYGJG-UHFFFAOYSA-N 1 2 445.502 4.684 50 0 in-man IJAALO CCn1cc[nH+]c1[C@H]1CCCCN1c1nc(-c2cnccn2)nc2sc3c(c21)CCCC3 ZINC000225478946 557727707 /nfs/dbraw/zinc/72/77/07/557727707.db2.gz YRGZMJSWRIVEPT-GOSISDBHSA-N 1 2 445.596 4.975 50 0 IJAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1OC ZINC000003585712 562936577 /nfs/dbraw/zinc/93/65/77/562936577.db2.gz GBAWIQRBUMTHBB-UHFFFAOYSA-N 1 2 434.492 4.682 50 0 IJAALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1OC ZINC000003585712 562936578 /nfs/dbraw/zinc/93/65/78/562936578.db2.gz GBAWIQRBUMTHBB-UHFFFAOYSA-N 1 2 434.492 4.682 50 0 IJAALO COc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](Cc1ccccc1)CC3 ZINC000008599298 562954630 /nfs/dbraw/zinc/95/46/30/562954630.db2.gz ROCYUXASGCDEKB-UHFFFAOYSA-N 1 2 444.560 4.698 50 0 aggregator IJAALO COc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@H+](Cc1ccccc1)CC3 ZINC000008599298 562954631 /nfs/dbraw/zinc/95/46/31/562954631.db2.gz ROCYUXASGCDEKB-UHFFFAOYSA-N 1 2 444.560 4.698 50 0 aggregator IJAALO Cc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccccc1F)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104985192 568623469 /nfs/dbraw/zinc/62/34/69/568623469.db2.gz PMUPHGFSKUWINQ-BJKOFHAPSA-N 1 2 448.538 4.569 50 0 IJAALO Cc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccccc1F)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104985192 568623471 /nfs/dbraw/zinc/62/34/71/568623471.db2.gz PMUPHGFSKUWINQ-BJKOFHAPSA-N 1 2 448.538 4.569 50 0 IJAALO C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000003560517 568750689 /nfs/dbraw/zinc/75/06/89/568750689.db2.gz NAVTYPUYDPJYFQ-OAHLLOKOSA-N 1 2 427.957 4.761 50 0 IJAALO C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000003560517 568750690 /nfs/dbraw/zinc/75/06/90/568750690.db2.gz NAVTYPUYDPJYFQ-OAHLLOKOSA-N 1 2 427.957 4.761 50 0 IJAALO Cc1ccn2c(c1)[nH+]c(-c1ccc(N3CCOCC3)cc1)c2Nc1ccc2c(c1)OCCO2 ZINC000004126275 568780874 /nfs/dbraw/zinc/78/08/74/568780874.db2.gz ZFDUVAYQRBLULS-UHFFFAOYSA-N 1 2 442.519 4.661 50 0 IJAALO O=C(Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)C1CCCCC1 ZINC000015727918 568813081 /nfs/dbraw/zinc/81/30/81/568813081.db2.gz KVLXEXUCSZJGJA-UHFFFAOYSA-N 1 2 445.563 4.910 50 0 IJAALO Cc1oc(-c2ccc(C(=O)N3CCCCC3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785903 568834208 /nfs/dbraw/zinc/83/42/08/568834208.db2.gz AHIGPIXDHSRMIA-UHFFFAOYSA-N 1 2 444.579 4.598 50 0 IJAALO CCCc1c(O)c(C(C)=O)ccc1OCCCN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000045068839 568843340 /nfs/dbraw/zinc/84/33/40/568843340.db2.gz LVMYAQNYIJQHOE-UHFFFAOYSA-N 1 2 445.003 4.787 50 0 IJAALO COc1ccc(-c2nc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)cs2)cc1 ZINC000016263167 568875204 /nfs/dbraw/zinc/87/52/04/568875204.db2.gz GBQNPACOWFYEMK-LJQANCHMSA-N 1 2 438.940 4.725 50 0 IJAALO CC[C@@H](C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000036310541 568996591 /nfs/dbraw/zinc/99/65/91/568996591.db2.gz MGMMLSPSSCTJSE-YKSBVNFPSA-N 1 2 442.648 4.681 50 0 IJAALO CC[N@H+](CCCNC(=O)c1cnn2c1nccc2-c1ccc(C)c(C)c1)c1ccccc1 ZINC000065026636 569089847 /nfs/dbraw/zinc/08/98/47/569089847.db2.gz ADENVPCUXKRGAY-UHFFFAOYSA-N 1 2 427.552 4.660 50 0 IJAALO CC[N@@H+](CCCNC(=O)c1cnn2c1nccc2-c1ccc(C)c(C)c1)c1ccccc1 ZINC000065026636 569089849 /nfs/dbraw/zinc/08/98/49/569089849.db2.gz ADENVPCUXKRGAY-UHFFFAOYSA-N 1 2 427.552 4.660 50 0 IJAALO CN(C(=O)Nc1cccc(-c2[nH+]ccn2C)c1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000170609730 569144701 /nfs/dbraw/zinc/14/47/01/569144701.db2.gz JTNSKHAINFCOIW-MOPGFXCFSA-N 1 2 431.323 4.516 50 0 IJAALO C[C@@H](NC(=O)c1cccs1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000016891344 569165738 /nfs/dbraw/zinc/16/57/38/569165738.db2.gz ZMJSYKCAJITWCN-IIBYNOLFSA-N 1 2 429.586 4.631 50 0 IJAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccc(Oc3ccc(C)cc3)cc1)CC2 ZINC000002208796 569194066 /nfs/dbraw/zinc/19/40/66/569194066.db2.gz JQXGSSGMPSTIDS-UHFFFAOYSA-N 1 2 432.520 4.801 50 0 IJAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccc(Oc3ccc(C)cc3)cc1)CC2 ZINC000002208796 569194067 /nfs/dbraw/zinc/19/40/67/569194067.db2.gz JQXGSSGMPSTIDS-UHFFFAOYSA-N 1 2 432.520 4.801 50 0 IJAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037399702 569194669 /nfs/dbraw/zinc/19/46/69/569194669.db2.gz WLJMJSGEHPLIKC-UHFFFAOYSA-N 1 2 438.984 4.924 50 0 IJAALO COc1cc(Cl)c(C)cc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000002450461 569304992 /nfs/dbraw/zinc/30/49/92/569304992.db2.gz ORBCPEGGOUMJMM-UHFFFAOYSA-N 1 2 439.928 4.517 50 0 IJAALO CCc1ccc(-c2nc(CSCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c(C)o2)cc1 ZINC000020241258 569357902 /nfs/dbraw/zinc/35/79/02/569357902.db2.gz AEIBBNYEWBJRQX-UHFFFAOYSA-N 1 2 449.620 4.790 50 0 IJAALO CCCc1ccc(-c2nc(NC(=O)C3CC[NH+](Cc4nccn4C)CC3)sc2C)cc1 ZINC000095352898 569362138 /nfs/dbraw/zinc/36/21/38/569362138.db2.gz YMASKELWZHNZDT-UHFFFAOYSA-N 1 2 437.613 4.655 50 0 IJAALO O=C(Nc1ccc(Cl)cc1)c1nnc(/C(Cl)=C/c2[nH+]ccn2CC(F)(F)F)s1 ZINC000096189956 569386212 /nfs/dbraw/zinc/38/62/12/569386212.db2.gz GABRFAJPYKJDTC-XFFZJAGNSA-N 1 2 448.257 4.940 50 0 IJAALO CCC(=O)N1CCN(c2nc([C@@H](C)CC)[nH+]c(C)c2Cc2c(F)cccc2Cl)CC1 ZINC000096317381 569393300 /nfs/dbraw/zinc/39/33/00/569393300.db2.gz PFIQNNNJVWSHIL-HNNXBMFYSA-N 1 2 432.971 4.740 50 0 IJAALO O=c1cc(C[NH+]2CCN(c3ccccc3)CC2)occ1OCc1cccc(C(F)(F)F)c1 ZINC000056949974 569428529 /nfs/dbraw/zinc/42/85/29/569428529.db2.gz ZIMBZCURPIASGH-UHFFFAOYSA-N 1 2 444.453 4.560 50 0 IJAALO O=C(c1ccc(Br)o1)N1CC[NH+](Cc2ccc(-c3ccccc3)s2)CC1 ZINC000031938142 569458428 /nfs/dbraw/zinc/45/84/28/569458428.db2.gz KDPKICNHDLKEDD-UHFFFAOYSA-N 1 2 431.355 4.729 50 0 IJAALO O=C(NC[C@H](c1ccc(Cl)cc1)[N@@H+]1CCc2sccc2C1)c1ccc[nH]c1=S ZINC000040112517 569488952 /nfs/dbraw/zinc/48/89/52/569488952.db2.gz DMXSTDGBJDBLLE-GOSISDBHSA-N 1 2 429.998 4.615 50 0 IJAALO O=C(NC[C@H](c1ccc(Cl)cc1)[N@H+]1CCc2sccc2C1)c1ccc[nH]c1=S ZINC000040112517 569488953 /nfs/dbraw/zinc/48/89/53/569488953.db2.gz DMXSTDGBJDBLLE-GOSISDBHSA-N 1 2 429.998 4.615 50 0 IJAALO CCOc1cc(C(=O)Nc2nc(C[NH+]3CCCCC3)cs2)cc(OCC)c1OCC ZINC000008986099 569494854 /nfs/dbraw/zinc/49/48/54/569494854.db2.gz NQKAHZOMBKRBEN-UHFFFAOYSA-N 1 2 433.574 4.577 50 0 IJAALO C[N@H+](CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Cc1ccco1 ZINC000009053043 569498811 /nfs/dbraw/zinc/49/88/11/569498811.db2.gz GCIBJJQUEQFYAH-UHFFFAOYSA-N 1 2 431.414 4.621 50 0 IJAALO C[N@@H+](CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Cc1ccco1 ZINC000009053043 569498812 /nfs/dbraw/zinc/49/88/12/569498812.db2.gz GCIBJJQUEQFYAH-UHFFFAOYSA-N 1 2 431.414 4.621 50 0 IJAALO COc1ccc(C)cc1NC(=O)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000009165897 569508822 /nfs/dbraw/zinc/50/88/22/569508822.db2.gz YYFHIYLBFMXQOW-UHFFFAOYSA-N 1 2 444.575 4.590 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)Nc1cccc2ccccc21 ZINC000009517630 569543653 /nfs/dbraw/zinc/54/36/53/569543653.db2.gz SGBBITJAQGZLJW-UHFFFAOYSA-N 1 2 429.480 4.839 50 0 IJAALO CCOc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(C)cc2C)cc1 ZINC000009517742 569543756 /nfs/dbraw/zinc/54/37/56/569543756.db2.gz HOQLVFWMLOSUEE-UHFFFAOYSA-N 1 2 433.537 4.562 50 0 IJAALO Cc1ccc(-c2noc(CSc3nnc([C@H](C)[NH+](C)C)n3-c3ccc(F)cc3)n2)cc1 ZINC000010037313 569577449 /nfs/dbraw/zinc/57/74/49/569577449.db2.gz ZIBUEFJRVDZOFO-HNNXBMFYSA-N 1 2 438.532 4.680 50 0 IJAALO CC(C)(C)C1CCC(NC(=O)C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000013323486 132346431 /nfs/dbraw/zinc/34/64/31/132346431.db2.gz MUAPSDSRHRAIEJ-UHFFFAOYSA-N 1 2 426.432 4.837 50 0 IJAALO CCCc1ccc([C@H](C)NC(=O)C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000013323490 132346531 /nfs/dbraw/zinc/34/65/31/132346531.db2.gz WXBHNMSJMDLFAW-KRWDZBQOSA-N 1 2 434.411 4.945 50 0 IJAALO CCCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)C(=O)OCC ZINC000035844997 520155315 /nfs/dbraw/zinc/15/53/15/520155315.db2.gz RJHCFQHXFVTWSH-JOCHJYFZSA-N 1 2 442.600 4.603 50 0 IJAALO CCCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](C)C(=O)OCC ZINC000035844997 520155322 /nfs/dbraw/zinc/15/53/22/520155322.db2.gz RJHCFQHXFVTWSH-JOCHJYFZSA-N 1 2 442.600 4.603 50 0 IJAALO CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cccc(-c3[nH]cc[nH+]3)c2)CC1 ZINC000012434335 520457154 /nfs/dbraw/zinc/45/71/54/520457154.db2.gz UBSVTMPZHLWWKR-UHFFFAOYSA-N 1 2 445.563 4.885 50 0 IJAALO CCCC[C@H](CC)C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(OC)c2)CC1 ZINC000035887646 521158615 /nfs/dbraw/zinc/15/86/15/521158615.db2.gz FOCAMGDKBXVEMD-QFIPXVFZSA-N 1 2 438.616 4.558 50 0 IJAALO CCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccccc3)CC2)cc1 ZINC000035225987 521268702 /nfs/dbraw/zinc/26/87/02/521268702.db2.gz CRIRWEQIUJEVRO-UHFFFAOYSA-N 1 2 442.607 4.989 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1C)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040801 523046212 /nfs/dbraw/zinc/04/62/12/523046212.db2.gz XDEMKBZYXGCWMO-DEOSSOPVSA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1C)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040801 523046221 /nfs/dbraw/zinc/04/62/21/523046221.db2.gz XDEMKBZYXGCWMO-DEOSSOPVSA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccc(C)cc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040795 523046253 /nfs/dbraw/zinc/04/62/53/523046253.db2.gz JFPSPOFSVICVDI-DEOSSOPVSA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccc(C)cc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040795 523046259 /nfs/dbraw/zinc/04/62/59/523046259.db2.gz JFPSPOFSVICVDI-DEOSSOPVSA-N 1 2 448.538 4.681 50 0 IJAALO Cc1cccc(-c2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035889895 524118622 /nfs/dbraw/zinc/11/86/22/524118622.db2.gz MAKMVDCERSFSCH-UHFFFAOYSA-N 1 2 432.543 4.985 50 0 IJAALO Cc1cc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc(-c2cccc(F)c2)[nH+]1 ZINC000035890279 525077211 /nfs/dbraw/zinc/07/72/11/525077211.db2.gz SKVMIFUTJHOXSN-UHFFFAOYSA-N 1 2 444.432 4.572 50 0 IJAALO C[C@@H](NC(=O)Cc1coc2ccc3ccccc3c12)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000012781431 525139993 /nfs/dbraw/zinc/13/99/93/525139993.db2.gz NFNIPJBICOBPEU-WINIVTDRSA-N 1 2 428.532 4.707 50 0 IJAALO C[C@@H](NC(=O)NC1CCCCC1)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022796609 525190173 /nfs/dbraw/zinc/19/01/73/525190173.db2.gz ZVJFLTLRDFVZJN-YKSBVNFPSA-N 1 2 440.657 4.627 50 0 IJAALO Cc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(Cl)cc3)CC2)cc1 ZINC000035768971 526114328 /nfs/dbraw/zinc/11/43/28/526114328.db2.gz HMXAVDSJSKJCRU-UHFFFAOYSA-N 1 2 434.971 4.608 50 0 IJAALO Cc1ccc2nc(-c3ccc(NC(=O)CN4CC[NH+](Cc5ccco5)CC4)cc3)sc2c1 ZINC000022752746 526241110 /nfs/dbraw/zinc/24/11/10/526241110.db2.gz FPGQRBLGPSWDGW-UHFFFAOYSA-N 1 2 446.576 4.621 50 0 IJAALO O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000012675435 526865877 /nfs/dbraw/zinc/86/58/77/526865877.db2.gz XPCILLYMKVQVCH-UHFFFAOYSA-N 1 2 442.588 4.618 50 0 IJAALO O=C(Nc1ccc(Cl)c(Cl)c1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000013145908 527173628 /nfs/dbraw/zinc/17/36/28/527173628.db2.gz FLLQJRDEMUSQIB-UHFFFAOYSA-N 1 2 428.747 4.875 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccc(F)cc1 ZINC000012539771 527453680 /nfs/dbraw/zinc/45/36/80/527453680.db2.gz GLNNADFGLOJBMR-QHCPKHFHSA-N 1 2 433.458 4.797 50 0 IJAALO O=c1c2ccccc2nc(SC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)n1C1CCCC1 ZINC000012749823 527465054 /nfs/dbraw/zinc/46/50/54/527465054.db2.gz KGUSZDQCDRBMKT-NRFANRHFSA-N 1 2 435.593 4.505 50 0 IJAALO O=c1c2ccccc2nc(SC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)n1C1CCCC1 ZINC000012749823 527465061 /nfs/dbraw/zinc/46/50/61/527465061.db2.gz KGUSZDQCDRBMKT-NRFANRHFSA-N 1 2 435.593 4.505 50 0 IJAALO O=C(NC1CCCC1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000022647790 527506137 /nfs/dbraw/zinc/50/61/37/527506137.db2.gz IHXJAXJTADYCOW-QFIPXVFZSA-N 1 2 442.401 4.808 50 0 IJAALO COc1ccc2c(c1)C1=C([C@@H](c3ccc(C)cc3)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=[NH+]1 ZINC000002542243 555786412 /nfs/dbraw/zinc/78/64/12/555786412.db2.gz ZYXIFFHDPZZVEO-JWQCQUIFSA-N 1 2 440.478 4.947 50 0 IJAALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000034755635 555900765 /nfs/dbraw/zinc/90/07/65/555900765.db2.gz WZNDAZXDNNMEHD-UHFFFAOYSA-N 1 2 448.542 4.965 50 0 IJAALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000034755635 555900766 /nfs/dbraw/zinc/90/07/66/555900766.db2.gz WZNDAZXDNNMEHD-UHFFFAOYSA-N 1 2 448.542 4.965 50 0 IJAALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccsc2)CC3)cc1 ZINC000034755912 555901020 /nfs/dbraw/zinc/90/10/20/555901020.db2.gz DLOSBUPYIAIAED-UHFFFAOYSA-N 1 2 436.581 4.888 50 0 IJAALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccsc2)CC3)cc1 ZINC000034755912 555901025 /nfs/dbraw/zinc/90/10/25/555901025.db2.gz DLOSBUPYIAIAED-UHFFFAOYSA-N 1 2 436.581 4.888 50 0 IJAALO O=C(NCCc1ccccn1)[C@H]1CCCN(c2[nH+]c3ccccc3n2C2CCCCC2)C1 ZINC000034900828 555929325 /nfs/dbraw/zinc/92/93/25/555929325.db2.gz FBXPJVYWBMUREX-FQEVSTJZSA-N 1 2 431.584 4.512 50 0 IJAALO COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)ccc1O ZINC000009289571 556273743 /nfs/dbraw/zinc/27/37/43/556273743.db2.gz XUFCVZYUDZINAQ-XMMPIXPASA-N 1 2 440.503 4.987 50 0 IJAALO CCc1cc2c(CN3CC[NH+]([C@@H](C)c4nc5ccccc5s4)CC3)cc(=O)oc2cc1O ZINC000032759554 556319866 /nfs/dbraw/zinc/31/98/66/556319866.db2.gz JELFTJCTKBIQNF-INIZCTEOSA-N 1 2 449.576 4.550 50 0 IJAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(OC)cc2)cc1 ZINC000010060196 556324481 /nfs/dbraw/zinc/32/44/81/556324481.db2.gz HVBVCNBUBBASAC-XMMPIXPASA-N 1 2 440.503 4.981 50 0 IJAALO O=C(Nc1ccccc1)C1CC[NH+](Cc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)CC1 ZINC000014018011 556355978 /nfs/dbraw/zinc/35/59/78/556355978.db2.gz YIIGRHNKUMXGOM-UHFFFAOYSA-N 1 2 444.560 4.502 50 0 IJAALO CC[C@H](c1nnc(SCc2nc(-c3cccs3)no2)n1Cc1ccccc1)[NH+](C)C ZINC000014137773 556375898 /nfs/dbraw/zinc/37/58/98/556375898.db2.gz PNAKXGBXYJCSBT-MRXNPFEDSA-N 1 2 440.598 4.743 50 0 IJAALO COc1cccc([C@H](NC(=O)COc2ccc(Oc3ccccc3)cc2)c2[nH+]ccn2C)c1 ZINC000029097740 556467312 /nfs/dbraw/zinc/46/73/12/556467312.db2.gz CWGDHSKNFONMRI-VWLOTQADSA-N 1 2 443.503 4.506 50 0 IJAALO COc1cccc([C@@H](NC(=O)COc2ccc(Oc3ccccc3)cc2)c2[nH+]ccn2C)c1 ZINC000029097735 556467364 /nfs/dbraw/zinc/46/73/64/556467364.db2.gz CWGDHSKNFONMRI-RUZDIDTESA-N 1 2 443.503 4.506 50 0 IJAALO COc1ccc([C@H]2CCC[N@@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)c(OC)c1 ZINC000013128743 556478157 /nfs/dbraw/zinc/47/81/57/556478157.db2.gz JRVQWADAOSAHAA-QGZVFWFLSA-N 1 2 437.521 4.599 50 0 IJAALO COc1ccc([C@H]2CCC[N@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)c(OC)c1 ZINC000013128743 556478160 /nfs/dbraw/zinc/47/81/60/556478160.db2.gz JRVQWADAOSAHAA-QGZVFWFLSA-N 1 2 437.521 4.599 50 0 IJAALO COc1ccccc1Nc1ncc2c(n1)CC[N@@H+](Cc1ccc(OC(C)C)c(OC)c1)C2 ZINC000015778865 556550914 /nfs/dbraw/zinc/55/09/14/556550914.db2.gz OROXUDREBWBHBW-UHFFFAOYSA-N 1 2 434.540 4.583 50 0 IJAALO COc1ccccc1Nc1ncc2c(n1)CC[N@H+](Cc1ccc(OC(C)C)c(OC)c1)C2 ZINC000015778865 556550917 /nfs/dbraw/zinc/55/09/17/556550917.db2.gz OROXUDREBWBHBW-UHFFFAOYSA-N 1 2 434.540 4.583 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)-c1ccccc1C2)c1ccccc1 ZINC000058111925 556759089 /nfs/dbraw/zinc/75/90/89/556759089.db2.gz BEMQKIWAPYYCQR-MHZLTWQESA-N 1 2 435.527 4.860 50 0 IJAALO Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+]2CCC(c3nc(C4CC4)n[nH]3)CC2)c1 ZINC000058218454 556773230 /nfs/dbraw/zinc/77/32/30/556773230.db2.gz OXFFWMLPNFLTPL-HSZRJFAPSA-N 1 2 429.568 4.858 50 0 IJAALO Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[NH+]2CCC(c3n[nH]c(C4CC4)n3)CC2)c1 ZINC000058218454 556773233 /nfs/dbraw/zinc/77/32/33/556773233.db2.gz OXFFWMLPNFLTPL-HSZRJFAPSA-N 1 2 429.568 4.858 50 0 IJAALO Cc1csc(N(C(=O)c2cccc(NC(=O)CCn3cc[nH+]c3)c2)c2ccccc2)n1 ZINC000059936087 556805430 /nfs/dbraw/zinc/80/54/30/556805430.db2.gz RSWODUGBIFJPTM-UHFFFAOYSA-N 1 2 431.521 4.655 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)cc(C)[nH+]2)cc1 ZINC000064800267 556827308 /nfs/dbraw/zinc/82/73/08/556827308.db2.gz XNOYBMLMFFAZLZ-UHFFFAOYSA-N 1 2 436.947 4.845 50 0 IJAALO O=C(NCc1ccccc1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002204 556830536 /nfs/dbraw/zinc/83/05/36/556830536.db2.gz PMQHVWNXDJOZIV-UHFFFAOYSA-N 1 2 440.522 4.631 50 0 IJAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000019683144 556841685 /nfs/dbraw/zinc/84/16/85/556841685.db2.gz ROOVJNIBQBDWFK-UHFFFAOYSA-N 1 2 441.325 4.794 50 0 aggregator IJAALO O=C(Nc1ccc(Br)cc1F)C1CCN(c2ccc(-n3cccc3)c[nH+]2)CC1 ZINC000033106191 556858518 /nfs/dbraw/zinc/85/85/18/556858518.db2.gz SORMEVLOWHCZTD-UHFFFAOYSA-N 1 2 443.320 4.629 50 0 IJAALO COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CC[N@H+]1Cc1cccc(OCCO)c1 ZINC000019720334 556876022 /nfs/dbraw/zinc/87/60/22/556876022.db2.gz SCONMCJAVGMQLX-HHHXNRCGSA-N 1 2 428.532 4.695 50 0 IJAALO COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CC[N@@H+]1Cc1cccc(OCCO)c1 ZINC000019720334 556876027 /nfs/dbraw/zinc/87/60/27/556876027.db2.gz SCONMCJAVGMQLX-HHHXNRCGSA-N 1 2 428.532 4.695 50 0 IJAALO COc1cc(NC(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)cc(OC)c1 ZINC000033252157 556892736 /nfs/dbraw/zinc/89/27/36/556892736.db2.gz JYSZMJNDVVEEQA-UHFFFAOYSA-N 1 2 444.535 4.660 50 0 IJAALO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000019913637 556943607 /nfs/dbraw/zinc/94/36/07/556943607.db2.gz UKICBSNMAIAMKQ-OAQYLSRUSA-N 1 2 446.982 4.673 50 0 IJAALO Cc1cc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1Cl ZINC000019942831 556953902 /nfs/dbraw/zinc/95/39/02/556953902.db2.gz NRTFTNSQHZIWQI-UHFFFAOYSA-N 1 2 440.996 4.744 50 0 IJAALO COC(=O)C[C@H]([NH2+][C@@H]1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1ccc(C)cc1C ZINC000020058060 556975250 /nfs/dbraw/zinc/97/52/50/556975250.db2.gz ULHXJLRJVKEGRM-AHWVRZQESA-N 1 2 446.522 4.991 50 0 IJAALO [NH2+]=c1n(Cc2ccccc2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1Cl ZINC000020064446 556978206 /nfs/dbraw/zinc/97/82/06/556978206.db2.gz KZAVXUAAYVFCBN-SFHVURJKSA-N 1 2 442.346 4.717 50 0 IJAALO C[N@@H+]1CCc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020392435 557012713 /nfs/dbraw/zinc/01/27/13/557012713.db2.gz JLSDQMWNIVHVFZ-UHFFFAOYSA-N 1 2 433.602 4.770 50 0 IJAALO C[N@H+]1CCc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000020392435 557012716 /nfs/dbraw/zinc/01/27/16/557012716.db2.gz JLSDQMWNIVHVFZ-UHFFFAOYSA-N 1 2 433.602 4.770 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 ZINC000010737091 557021958 /nfs/dbraw/zinc/02/19/58/557021958.db2.gz BUJGDGCGSIRDLW-UHFFFAOYSA-N 1 2 437.499 4.857 50 0 IJAALO COc1cccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000023157855 557030852 /nfs/dbraw/zinc/03/08/52/557030852.db2.gz WASKJAUQSQILTM-JOCHJYFZSA-N 1 2 448.592 4.858 50 0 IJAALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)c3ccccc3NC(=O)c3cccs3)n2)C1 ZINC000023074781 557061725 /nfs/dbraw/zinc/06/17/25/557061725.db2.gz KEVQDHVNMIASAB-HNNXBMFYSA-N 1 2 440.594 4.941 50 0 IJAALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)c3ccccc3NC(=O)c3cccs3)n2)C1 ZINC000023074781 557061729 /nfs/dbraw/zinc/06/17/29/557061729.db2.gz KEVQDHVNMIASAB-HNNXBMFYSA-N 1 2 440.594 4.941 50 0 IJAALO COc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(c2nc(-c3ccc(C)cc3)no2)CC1 ZINC000049403313 557098804 /nfs/dbraw/zinc/09/88/04/557098804.db2.gz VKTBFJZGELOORC-UHFFFAOYSA-N 1 2 440.931 4.525 50 0 IJAALO O=C(C[NH+]1CCC(c2nc(-c3cccs3)no2)CC1)Nc1ccccc1C(F)(F)F ZINC000049403547 557099168 /nfs/dbraw/zinc/09/91/68/557099168.db2.gz JWEDJDZJDCPCNY-UHFFFAOYSA-N 1 2 436.459 4.635 50 0 IJAALO O=c1nc(C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)[nH]c2scc(-c3ccccc3)c21 ZINC000024001805 557131191 /nfs/dbraw/zinc/13/11/91/557131191.db2.gz BTTYLRWEHFJMOK-KRWDZBQOSA-N 1 2 437.590 4.894 50 0 IJAALO O=c1nc(C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)[nH]c2scc(-c3ccccc3)c21 ZINC000024001805 557131194 /nfs/dbraw/zinc/13/11/94/557131194.db2.gz BTTYLRWEHFJMOK-KRWDZBQOSA-N 1 2 437.590 4.894 50 0 IJAALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)c1ccccc1C(=O)c1ccc(Br)cc1 ZINC000025011272 557189277 /nfs/dbraw/zinc/18/92/77/557189277.db2.gz DGWLLAYUFRYLSQ-UHFFFAOYSA-N 1 2 447.292 4.513 50 0 IJAALO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc(F)cc1 ZINC000096316940 557198696 /nfs/dbraw/zinc/19/86/96/557198696.db2.gz DICURNXSLVJANJ-SFHVURJKSA-N 1 2 438.591 4.731 50 0 IJAALO O=C(NC[C@H](c1c[nH]c2ccccc21)c1ccccc1Cl)c1ccc(-n2cc[nH+]c2)nc1 ZINC000025572774 557215108 /nfs/dbraw/zinc/21/51/08/557215108.db2.gz XFLWDCGBIWHNHA-FQEVSTJZSA-N 1 2 441.922 4.964 50 0 IJAALO COc1cc(C(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCc1c(C)noc1C ZINC000018047767 557233728 /nfs/dbraw/zinc/23/37/28/557233728.db2.gz GBVUHAOWATZLOZ-MRXNPFEDSA-N 1 2 446.507 4.556 50 0 IJAALO O=C(NC1CC1)c1ccc(C[N@@H+](Cc2cnn(-c3ccccc3)c2)Cc2ccco2)cc1 ZINC000026927090 557251794 /nfs/dbraw/zinc/25/17/94/557251794.db2.gz WXSGHLDAOGZIDP-UHFFFAOYSA-N 1 2 426.520 4.560 50 0 IJAALO O=C(NC1CC1)c1ccc(C[N@H+](Cc2cnn(-c3ccccc3)c2)Cc2ccco2)cc1 ZINC000026927090 557251800 /nfs/dbraw/zinc/25/18/00/557251800.db2.gz WXSGHLDAOGZIDP-UHFFFAOYSA-N 1 2 426.520 4.560 50 0 IJAALO CNC(=O)c1ccc(C[N@H+](Cc2ccco2)Cc2cc(=O)oc3cc(C)c(C)cc23)cc1 ZINC000027574831 557266200 /nfs/dbraw/zinc/26/62/00/557266200.db2.gz RJPNOEGEKCWBMD-UHFFFAOYSA-N 1 2 430.504 4.565 50 0 IJAALO CNC(=O)c1ccc(C[N@@H+](Cc2ccco2)Cc2cc(=O)oc3cc(C)c(C)cc23)cc1 ZINC000027574831 557266202 /nfs/dbraw/zinc/26/62/02/557266202.db2.gz RJPNOEGEKCWBMD-UHFFFAOYSA-N 1 2 430.504 4.565 50 0 IJAALO O=C(NCC[NH+]1CCOCC1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc21 ZINC000084563099 557312432 /nfs/dbraw/zinc/31/24/32/557312432.db2.gz SVCGIJCIEWQHIK-UHFFFAOYSA-N 1 2 437.543 4.631 50 0 IJAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)Nc3ccccc3Br)cc12 ZINC000032953859 557320597 /nfs/dbraw/zinc/32/05/97/557320597.db2.gz VPBVUAVOOSNICX-UHFFFAOYSA-N 1 2 441.329 4.786 50 0 IJAALO O=C(c1cc(F)c(F)cc1F)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000023333171 557346909 /nfs/dbraw/zinc/34/69/09/557346909.db2.gz MEZUTRDEGAMTHY-QHCPKHFHSA-N 1 2 428.429 4.790 50 0 IJAALO Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000023428146 557354030 /nfs/dbraw/zinc/35/40/30/557354030.db2.gz WQGJKSAKMZTDCL-XMMPIXPASA-N 1 2 440.996 4.744 50 0 IJAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000106022236 557512761 /nfs/dbraw/zinc/51/27/61/557512761.db2.gz SWFYXSGFPPOEFB-CGYQNGNCSA-N 1 2 440.927 4.916 50 0 IJAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000106022236 557512763 /nfs/dbraw/zinc/51/27/63/557512763.db2.gz SWFYXSGFPPOEFB-CGYQNGNCSA-N 1 2 440.927 4.916 50 0 IJAALO CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1Nc1ccc([NH+]2CCCCC2)cc1 ZINC000012082534 557527652 /nfs/dbraw/zinc/52/76/52/557527652.db2.gz QBKANDVDTQCADQ-UHFFFAOYSA-N 1 2 433.508 4.932 50 0 IJAALO O=C(C[NH+]1CCCCC1)Nc1ccc(Br)cc1C(=O)c1cccc(Cl)c1 ZINC000239869293 557845194 /nfs/dbraw/zinc/84/51/94/557845194.db2.gz CXZOKHSJALISFB-UHFFFAOYSA-N 1 2 435.749 4.758 50 0 IJAALO Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4ccc(Br)cc4)c3)[nH+]c12 ZINC000000936129 568638732 /nfs/dbraw/zinc/63/87/32/568638732.db2.gz JHHHMJIPAMAZRV-UHFFFAOYSA-N 1 2 442.338 4.873 50 0 IJAALO COc1ccc(C(=O)N(C)C[C@@H](c2cccs2)[NH+]2CCOCC2)cc1-c1ccccc1 ZINC000083859029 568783632 /nfs/dbraw/zinc/78/36/32/568783632.db2.gz NIESZAJSJCMBCI-QFIPXVFZSA-N 1 2 436.577 4.569 50 0 IJAALO CCOc1ccc(S(=O)(=O)Nc2ccc(CCc3[nH]c4ccc(C)cc4[nH+]3)cc2)cc1 ZINC000015870712 568852214 /nfs/dbraw/zinc/85/22/14/568852214.db2.gz BSCZWNDIMKUFDQ-UHFFFAOYSA-N 1 2 435.549 4.856 50 0 IJAALO COc1cc(OC)c(Nc2c(C(=O)N3CCSCC3)c[nH+]c3ccccc32)cc1Cl ZINC000064471857 568929902 /nfs/dbraw/zinc/92/99/02/568929902.db2.gz WNKUNHQWNOBZDY-UHFFFAOYSA-N 1 2 443.956 4.838 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[N@@H+]1CCC[C@@H](C)C1)S2 ZINC000016690033 568938529 /nfs/dbraw/zinc/93/85/29/568938529.db2.gz GXFVLAMSCDUJEK-MLGOLLRUSA-N 1 2 435.391 4.643 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[N@H+]1CCC[C@@H](C)C1)S2 ZINC000016690033 568938530 /nfs/dbraw/zinc/93/85/30/568938530.db2.gz GXFVLAMSCDUJEK-MLGOLLRUSA-N 1 2 435.391 4.643 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3ccccc3F)C2)cc1 ZINC000036341501 569079379 /nfs/dbraw/zinc/07/93/79/569079379.db2.gz DMEATKPSUHGCHF-SANMLTNESA-N 1 2 443.522 4.570 50 0 IJAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3ccccc3F)C2)cc1 ZINC000036341501 569079380 /nfs/dbraw/zinc/07/93/80/569079380.db2.gz DMEATKPSUHGCHF-SANMLTNESA-N 1 2 443.522 4.570 50 0 IJAALO O=C(c1cc(F)ccc1Cl)N1CCC[N@H+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000065172424 569113145 /nfs/dbraw/zinc/11/31/45/569113145.db2.gz VSWBPFNEPZDUFC-UHFFFAOYSA-N 1 2 449.313 4.531 50 0 IJAALO O=C(c1cc(F)ccc1Cl)N1CCC[N@@H+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000065172424 569113147 /nfs/dbraw/zinc/11/31/47/569113147.db2.gz VSWBPFNEPZDUFC-UHFFFAOYSA-N 1 2 449.313 4.531 50 0 IJAALO COc1ccccc1NC(=O)c1ccc(NC(=O)C[N@H+](C)Cc2ccccc2Cl)cc1 ZINC000013131164 569125410 /nfs/dbraw/zinc/12/54/10/569125410.db2.gz LZVGDVDGRGVITL-UHFFFAOYSA-N 1 2 437.927 4.671 50 0 IJAALO COc1ccccc1NC(=O)c1ccc(NC(=O)C[N@@H+](C)Cc2ccccc2Cl)cc1 ZINC000013131164 569125412 /nfs/dbraw/zinc/12/54/12/569125412.db2.gz LZVGDVDGRGVITL-UHFFFAOYSA-N 1 2 437.927 4.671 50 0 IJAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cc(C)ccc1C ZINC000037399053 569194324 /nfs/dbraw/zinc/19/43/24/569194324.db2.gz XUXSJOGNPQCJHU-UHFFFAOYSA-N 1 2 434.609 4.579 50 0 IJAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)c(OC)c1OC ZINC000013016183 569307150 /nfs/dbraw/zinc/30/71/50/569307150.db2.gz LYFXWTWGYCVCFG-UHFFFAOYSA-N 1 2 436.508 4.575 50 0 IJAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)c(OC)c1OC ZINC000013016183 569307151 /nfs/dbraw/zinc/30/71/51/569307151.db2.gz LYFXWTWGYCVCFG-UHFFFAOYSA-N 1 2 436.508 4.575 50 0 IJAALO C[C@@H](CNc1nc(-c2ccccc2)nc2nc(-c3ccc(Cl)cc3)oc21)[NH+]1CCOCC1 ZINC000080345995 569362750 /nfs/dbraw/zinc/36/27/50/569362750.db2.gz ICRSVUHABOKZRD-INIZCTEOSA-N 1 2 449.942 4.738 50 0 IJAALO O=C(NCC(F)(F)F)c1ccc(C[N@H+](Cc2ccccc2Br)C2CC2)cc1 ZINC000029698243 569431731 /nfs/dbraw/zinc/43/17/31/569431731.db2.gz BYEZXLKITYGSAA-UHFFFAOYSA-N 1 2 441.291 4.906 50 0 IJAALO O=C(NCC(F)(F)F)c1ccc(C[N@@H+](Cc2ccccc2Br)C2CC2)cc1 ZINC000029698243 569431732 /nfs/dbraw/zinc/43/17/32/569431732.db2.gz BYEZXLKITYGSAA-UHFFFAOYSA-N 1 2 441.291 4.906 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cc2ccc(Br)cc2[nH]1)c1ccc(Cl)cc1 ZINC000029975095 569439932 /nfs/dbraw/zinc/43/99/32/569439932.db2.gz LSBRZDBBZIJBDF-GOSISDBHSA-N 1 2 443.732 4.837 50 0 IJAALO CC[C@H](c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1Cc1ccccc1)[NH+](C)C ZINC000003552681 569453818 /nfs/dbraw/zinc/45/38/18/569453818.db2.gz OTNXPTGOFSJYFG-OAQYLSRUSA-N 1 2 433.581 4.795 50 0 IJAALO CC[C@@H](c1nnc(SCc2nnc(-c3ccccc3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000003552210 569453835 /nfs/dbraw/zinc/45/38/35/569453835.db2.gz VJVQOQATLCGTDL-IBGZPJMESA-N 1 2 434.569 4.681 50 0 IJAALO C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000003560515 569454113 /nfs/dbraw/zinc/45/41/13/569454113.db2.gz NAVTYPUYDPJYFQ-HNNXBMFYSA-N 1 2 427.957 4.761 50 0 IJAALO C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000003560515 569454114 /nfs/dbraw/zinc/45/41/14/569454114.db2.gz NAVTYPUYDPJYFQ-HNNXBMFYSA-N 1 2 427.957 4.761 50 0 IJAALO Cc1ccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(F)cc43)CC2)c(C)c1 ZINC000067288150 569467369 /nfs/dbraw/zinc/46/73/69/569467369.db2.gz RDVMRUDYVJFJRQ-UHFFFAOYSA-N 1 2 446.570 4.943 50 0 IJAALO Cc1c2cc(Cl)c3c(c2oc(=O)c1Cc1ccccc1)CN(CCCn1cc[nH+]c1)CO3 ZINC000038776370 569469057 /nfs/dbraw/zinc/46/90/57/569469057.db2.gz FACUJSWHBFADSN-UHFFFAOYSA-N 1 2 449.938 4.784 50 0 IJAALO CCCCc1noc(C[NH+]2CCC3(C[C@@H]3c3nc(-c4cccc(Cl)c4)no3)CC2)n1 ZINC000069655177 569511645 /nfs/dbraw/zinc/51/16/45/569511645.db2.gz GXKXNMQYMGXTFX-QGZVFWFLSA-N 1 2 427.936 4.885 50 0 IJAALO O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccccc1Oc1ccccc1 ZINC000009257619 569516888 /nfs/dbraw/zinc/51/68/88/569516888.db2.gz GXVSZSKUNHUIJY-UHFFFAOYSA-N 1 2 435.568 4.532 50 0 IJAALO Cn1ccnc1[C@@H](Nc1[nH+]cnc2c1cnn2-c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000009318837 569522511 /nfs/dbraw/zinc/52/25/11/569522511.db2.gz VYKMSAHWYSRWTP-IBGZPJMESA-N 1 2 433.878 4.543 50 0 IJAALO Cc1sc2nc(C)nc(SCC(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)c2c1C ZINC000009378103 569527567 /nfs/dbraw/zinc/52/75/67/569527567.db2.gz XBDSAEGJISYDHH-AWEZNQCLSA-N 1 2 437.594 4.772 50 0 IJAALO Cc1cc(C(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(C)n1C1CC1 ZINC000009469088 569538732 /nfs/dbraw/zinc/53/87/32/569538732.db2.gz RWAYUBHCUQVVBG-INIZCTEOSA-N 1 2 441.576 4.757 50 0 IJAALO COc1ccc(C[N@H+](C)CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 ZINC000009476729 569539103 /nfs/dbraw/zinc/53/91/03/569539103.db2.gz MWRUHBBKUMXXML-LJQANCHMSA-N 1 2 425.579 4.628 50 0 IJAALO COc1ccc(C[N@@H+](C)CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 ZINC000009476729 569539104 /nfs/dbraw/zinc/53/91/04/569539104.db2.gz MWRUHBBKUMXXML-LJQANCHMSA-N 1 2 425.579 4.628 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccc(C(F)(F)F)cc1 ZINC000009517616 569543688 /nfs/dbraw/zinc/54/36/88/569543688.db2.gz CVBRQNMLKISSQZ-UHFFFAOYSA-N 1 2 429.427 4.565 50 0 IJAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc3[nH]c4c(c3cc2C)C(=O)CCC4)c(C)c1 ZINC000009685709 569560735 /nfs/dbraw/zinc/56/07/35/569560735.db2.gz GOUHCCXUJZMIFH-UHFFFAOYSA-N 1 2 439.581 4.951 50 0 IJAALO Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCc3cn4ccccc4[nH+]3)cc12 ZINC000010355896 569581464 /nfs/dbraw/zinc/58/14/64/569581464.db2.gz ZKJQIFYWVLOBPU-UHFFFAOYSA-N 1 2 449.967 4.728 50 0 IJAALO COc1ccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Br ZINC000000752389 132230138 /nfs/dbraw/zinc/23/01/38/132230138.db2.gz XRVQZFQYDKMION-UHFFFAOYSA-N 1 2 429.280 4.799 50 0 IJAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3cccc4ccccc43)cc2)[nH+]1 ZINC000009573367 132321954 /nfs/dbraw/zinc/32/19/54/132321954.db2.gz DNVAIABOFQGGCC-UHFFFAOYSA-N 1 2 439.519 4.771 50 0 IJAALO C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013069969 132343952 /nfs/dbraw/zinc/34/39/52/132343952.db2.gz DLFPQAULBXELBW-AWEZNQCLSA-N 1 2 445.407 4.873 50 0 IJAALO COc1ccccc1N1CC[NH+](Cc2nc(-c3ccc(Br)cc3)cs2)CC1 ZINC000013469265 132347177 /nfs/dbraw/zinc/34/71/77/132347177.db2.gz CFIODOVQLFMJPS-UHFFFAOYSA-N 1 2 444.398 4.903 50 0 IJAALO FC(F)(F)c1nc2ccccc2c(N2CC[NH+](Cc3nc4ccccc4s3)CC2)n1 ZINC000014123786 132356158 /nfs/dbraw/zinc/35/61/58/132356158.db2.gz POXJKRVCKVYCOJ-UHFFFAOYSA-N 1 2 429.471 4.581 50 0 IJAALO CCC[C@@H](C(=O)OCC)[N@H+](CCC)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844810 520600813 /nfs/dbraw/zinc/60/08/13/520600813.db2.gz QZVCSERLXJLNJU-DEOSSOPVSA-N 1 2 442.600 4.603 50 0 IJAALO CCC[C@@H](C(=O)OCC)[N@@H+](CCC)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844810 520600822 /nfs/dbraw/zinc/60/08/22/520600822.db2.gz QZVCSERLXJLNJU-DEOSSOPVSA-N 1 2 442.600 4.603 50 0 IJAALO CCOc1ccccc1-c1nc(CC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)cs1 ZINC000022290865 521439806 /nfs/dbraw/zinc/43/98/06/521439806.db2.gz MHYWEWFZKKMCNX-UHFFFAOYSA-N 1 2 442.610 4.832 50 0 IJAALO CC[C@@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(F)cc2)CC1)c1ccccc1 ZINC000035887544 521820678 /nfs/dbraw/zinc/82/06/78/521820678.db2.gz ZZHMSQLWVKXHAH-XMMPIXPASA-N 1 2 446.570 4.666 50 0 IJAALO COC(=O)c1cccc(CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccccc2)c1 ZINC000012528642 522219321 /nfs/dbraw/zinc/21/93/21/522219321.db2.gz JYUXCKKJLNWERT-GOSISDBHSA-N 1 2 436.581 4.893 50 0 IJAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1 ZINC000035404109 522510405 /nfs/dbraw/zinc/51/04/05/522510405.db2.gz WVSWMJSRURKBKE-UHFFFAOYSA-N 1 2 436.943 4.571 50 0 IJAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1 ZINC000035404109 522510422 /nfs/dbraw/zinc/51/04/22/522510422.db2.gz WVSWMJSRURKBKE-UHFFFAOYSA-N 1 2 436.943 4.571 50 0 IJAALO COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000022791902 523837841 /nfs/dbraw/zinc/83/78/41/523837841.db2.gz HYXFHTXTIMGOOU-XMMPIXPASA-N 1 2 435.593 4.563 50 0 IJAALO CN1CCc2c3ccccc3[nH]c2[C@H]1CC(=O)C[C@@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000035877368 523996938 /nfs/dbraw/zinc/99/69/38/523996938.db2.gz STCPBUYCVAARLB-JWQCQUIFSA-N 1 2 426.564 4.757 50 0 biogenic IJAALO CN1CCc2c3ccccc3[nH]c2[C@H]1CC(=O)C[C@@H]1c2[nH]c3ccccc3c2CC[N@@H+]1C ZINC000035877368 523996941 /nfs/dbraw/zinc/99/69/41/523996941.db2.gz STCPBUYCVAARLB-JWQCQUIFSA-N 1 2 426.564 4.757 50 0 biogenic IJAALO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1 ZINC000035887480 524110639 /nfs/dbraw/zinc/11/06/39/524110639.db2.gz OOWJLVLMLVWRGH-UHFFFAOYSA-N 1 2 448.998 4.917 50 0 IJAALO Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)c(C)c1 ZINC000022907935 524322871 /nfs/dbraw/zinc/32/28/71/524322871.db2.gz MQHIHAQTPUEGFO-JOCHJYFZSA-N 1 2 440.634 4.751 50 0 IJAALO Cc1cc(C)c(S(=O)(=O)NC[C@H](c2cccs2)[N@H+]2CCc3ccccc3C2)c(C)c1 ZINC000022907935 524322874 /nfs/dbraw/zinc/32/28/74/524322874.db2.gz MQHIHAQTPUEGFO-JOCHJYFZSA-N 1 2 440.634 4.751 50 0 IJAALO C[C@H](NC(=O)c1cccc(F)c1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288888 525229734 /nfs/dbraw/zinc/22/97/34/525229734.db2.gz LPVILOVMOHCBRE-SBUREZEXSA-N 1 2 441.547 4.708 50 0 IJAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(C)c(C)c4)CC3)[nH+]c(C)n2)cc1 ZINC000021795330 525322858 /nfs/dbraw/zinc/32/28/58/525322858.db2.gz HBSGLJFFHASWMC-UHFFFAOYSA-N 1 2 430.556 4.808 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3ccc(C)cc3)cc2c1[C@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805804 525431601 /nfs/dbraw/zinc/43/16/01/525431601.db2.gz NHVCMZVZKRHZAP-SANMLTNESA-N 1 2 440.547 4.854 50 0 IJAALO Cc1c2cc(Br)ccc2oc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccccc1F ZINC000012558957 525940163 /nfs/dbraw/zinc/94/01/63/525940163.db2.gz UBJANIHOTZAITJ-SFHVURJKSA-N 1 2 442.288 4.896 50 0 IJAALO C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022800068 526178818 /nfs/dbraw/zinc/17/88/18/526178818.db2.gz CJSZBELPZYNCQE-INIZCTEOSA-N 1 2 436.606 4.592 50 0 IJAALO COc1cccc(NC(=O)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3ccccc3o2)c1 ZINC000020729610 526186850 /nfs/dbraw/zinc/18/68/50/526186850.db2.gz BLONSSWFVGOJME-IBGZPJMESA-N 1 2 437.540 4.759 50 0 IJAALO O=C(NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)c1ccccc1Br ZINC000022907020 526580675 /nfs/dbraw/zinc/58/06/75/526580675.db2.gz JVRBGGATBLJGSZ-HXUWFJFHSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1)c1ccccc1Br ZINC000022907020 526580680 /nfs/dbraw/zinc/58/06/80/526580680.db2.gz JVRBGGATBLJGSZ-HXUWFJFHSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 ZINC000022799178 526767347 /nfs/dbraw/zinc/76/73/47/526767347.db2.gz QNZHRSYXQQVZRL-KPKJPENVSA-N 1 2 441.575 4.535 50 0 IJAALO O=C(NCc1cccs1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158952 526781371 /nfs/dbraw/zinc/78/13/71/526781371.db2.gz GEIDMIZWPUWCFZ-UHFFFAOYSA-N 1 2 448.567 4.818 50 0 IJAALO O=C(COc1ccc2ccccc2c1)NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907079 526971878 /nfs/dbraw/zinc/97/18/78/526971878.db2.gz PCXJKQAYTQOWHJ-RUZDIDTESA-N 1 2 426.516 4.727 50 0 IJAALO O=C(COc1ccc2ccccc2c1)NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907079 526971882 /nfs/dbraw/zinc/97/18/82/526971882.db2.gz PCXJKQAYTQOWHJ-RUZDIDTESA-N 1 2 426.516 4.727 50 0 IJAALO Cn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000021357121 527115462 /nfs/dbraw/zinc/11/54/62/527115462.db2.gz AMOXEWBDDOBPBE-UHFFFAOYSA-N 1 2 425.941 4.813 50 0 IJAALO Cc1[nH+]c2cc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)ccc2n1-c1ccccc1 ZINC000012629581 527128324 /nfs/dbraw/zinc/12/83/24/527128324.db2.gz HPWXKPGDJSMGDL-NRFANRHFSA-N 1 2 430.533 4.639 50 0 IJAALO FC(F)(F)c1cccc(Cc2noc(C[N@@H+]3CCC[C@H](OCc4ccccc4)C3)n2)c1 ZINC000012297535 527685858 /nfs/dbraw/zinc/68/58/58/527685858.db2.gz DMTNHJJYJGBAMJ-FQEVSTJZSA-N 1 2 431.458 4.860 50 0 IJAALO FC(F)(F)c1cccc(Cc2noc(C[N@H+]3CCC[C@H](OCc4ccccc4)C3)n2)c1 ZINC000012297535 527685860 /nfs/dbraw/zinc/68/58/60/527685860.db2.gz DMTNHJJYJGBAMJ-FQEVSTJZSA-N 1 2 431.458 4.860 50 0 IJAALO COc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)c1 ZINC000002542259 555786769 /nfs/dbraw/zinc/78/67/69/555786769.db2.gz NUBVZFVZMMLZCC-DNQXCXABSA-N 1 2 426.451 4.639 50 0 IJAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)CC(C)C)CC2)OCc2cccc(Cl)c2)c1 ZINC000034915448 555929987 /nfs/dbraw/zinc/92/99/87/555929987.db2.gz MPDQPHYKPHTFEO-DEOSSOPVSA-N 1 2 445.003 4.797 50 0 IJAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(O)c2)cc1 ZINC000009289257 556273771 /nfs/dbraw/zinc/27/37/71/556273771.db2.gz QIPLPDPCAJVZAO-QHCPKHFHSA-N 1 2 426.476 4.678 50 0 IJAALO COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)ccc1O ZINC000009289575 556273798 /nfs/dbraw/zinc/27/37/98/556273798.db2.gz MIYPVLIJNWDHKV-QHCPKHFHSA-N 1 2 444.466 4.817 50 0 IJAALO COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)c1OC ZINC000010060193 556324312 /nfs/dbraw/zinc/32/43/12/556324312.db2.gz IBYYROGKOGXBJD-QHCPKHFHSA-N 1 2 440.503 4.981 50 0 IJAALO Fc1ccccc1Cc1noc(C[NH+]2CCC(Oc3cccc(C(F)(F)F)c3)CC2)n1 ZINC000011817219 556359689 /nfs/dbraw/zinc/35/96/89/556359689.db2.gz UCQMJJPCSIRPGC-UHFFFAOYSA-N 1 2 435.421 4.862 50 0 IJAALO Cc1n[nH]c(C)c1NC(=O)C[N@@H+](C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000014142249 556377158 /nfs/dbraw/zinc/37/71/58/556377158.db2.gz VZYXMZQAAMENNE-UHFFFAOYSA-N 1 2 448.958 4.603 50 0 IJAALO Cc1n[nH]c(C)c1NC(=O)C[N@H+](C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000014142249 556377160 /nfs/dbraw/zinc/37/71/60/556377160.db2.gz VZYXMZQAAMENNE-UHFFFAOYSA-N 1 2 448.958 4.603 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CCC2(C[C@@H]2C(=O)Nc2cc(C)cc(C)c2)CC1 ZINC000011974870 556383056 /nfs/dbraw/zinc/38/30/56/556383056.db2.gz TXHAXEONDCEDHB-JOCHJYFZSA-N 1 2 444.579 4.619 50 0 IJAALO O=c1c2c(-c3cccs3)csc2nc(C[NH+]2CCCCC2)n1C[C@H]1CCCCO1 ZINC000032829948 556416736 /nfs/dbraw/zinc/41/67/36/556416736.db2.gz URPLWSPSJGCWAQ-MRXNPFEDSA-N 1 2 429.611 4.742 50 0 IJAALO COc1ccc(C)cc1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 ZINC000012976133 556421933 /nfs/dbraw/zinc/42/19/33/556421933.db2.gz DKEJLIBMWJXQJZ-HHHXNRCGSA-N 1 2 446.547 4.607 50 0 IJAALO COc1ccc(C)cc1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 ZINC000012976133 556421938 /nfs/dbraw/zinc/42/19/38/556421938.db2.gz DKEJLIBMWJXQJZ-HHHXNRCGSA-N 1 2 446.547 4.607 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1ccc(F)c(F)c1)CC2 ZINC000013041303 556447485 /nfs/dbraw/zinc/44/74/85/556447485.db2.gz AFFUYHSXFZOPLE-HSZRJFAPSA-N 1 2 444.503 4.630 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc(F)c(F)c1)CC2 ZINC000013041303 556447488 /nfs/dbraw/zinc/44/74/88/556447488.db2.gz AFFUYHSXFZOPLE-HSZRJFAPSA-N 1 2 444.503 4.630 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)CSc1nc2cc(Cl)ccc2s1)c1ccccc1 ZINC000028942743 556464896 /nfs/dbraw/zinc/46/48/96/556464896.db2.gz OXWPLMHQGFTLNX-GOSISDBHSA-N 1 2 428.970 4.681 50 0 IJAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(NCc3cccs3)c2c1C ZINC000013137496 556484329 /nfs/dbraw/zinc/48/43/29/556484329.db2.gz FRISASDBYXNPIB-UHFFFAOYSA-N 1 2 430.599 4.836 50 0 IJAALO CCc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CCCCC2 ZINC000004554285 556502901 /nfs/dbraw/zinc/50/29/01/556502901.db2.gz FAOKABHKUYGBHZ-UHFFFAOYSA-N 1 2 425.598 4.866 50 0 IJAALO FC(F)(F)c1cc(NC(=S)N2CCN(c3cccc[nH+]3)CC2)cc(C(F)(F)F)c1 ZINC000033808193 556568039 /nfs/dbraw/zinc/56/80/39/556568039.db2.gz YRGJGDNXQUQAIS-UHFFFAOYSA-N 1 2 434.409 4.638 50 0 IJAALO COc1ccc(CC(=O)Nc2ccc(CCc3[nH]c4ccc(C)cc4[nH+]3)cc2)cc1OC ZINC000032960927 556571407 /nfs/dbraw/zinc/57/14/07/556571407.db2.gz DJEKVHSXVSVOOP-UHFFFAOYSA-N 1 2 429.520 4.855 50 0 IJAALO COc1ccc(CC(=O)Nc2ccc(CCc3[nH]c4cc(C)ccc4[nH+]3)cc2)cc1OC ZINC000032960927 556571410 /nfs/dbraw/zinc/57/14/10/556571410.db2.gz DJEKVHSXVSVOOP-UHFFFAOYSA-N 1 2 429.520 4.855 50 0 IJAALO Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)[N@H+](C)Cc1cccc(Br)c1 ZINC000016677718 556622645 /nfs/dbraw/zinc/62/26/45/556622645.db2.gz OLTPEZCPQXVRDX-QFIPXVFZSA-N 1 2 448.368 4.955 50 0 IJAALO Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)[N@@H+](C)Cc1cccc(Br)c1 ZINC000016677718 556622648 /nfs/dbraw/zinc/62/26/48/556622648.db2.gz OLTPEZCPQXVRDX-QFIPXVFZSA-N 1 2 448.368 4.955 50 0 IJAALO CC(C)CCn1c(COc2ccccc2)nnc1SCc1ccc(-n2cc[nH+]c2)nc1 ZINC000072312943 556687911 /nfs/dbraw/zinc/68/79/11/556687911.db2.gz KIEKAFQHZAQLPU-UHFFFAOYSA-N 1 2 434.569 4.776 50 0 IJAALO O=C(c1c[nH+]c2ccc(F)cc2c1NCc1ccc(F)c(Cl)c1)N1CCSCC1 ZINC000072328507 556725962 /nfs/dbraw/zinc/72/59/62/556725962.db2.gz PHUINYFUEFOWRP-UHFFFAOYSA-N 1 2 433.911 4.968 50 0 IJAALO O=C(NCc1cn2cc(Br)ccc2[nH+]1)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F ZINC000078648458 556735064 /nfs/dbraw/zinc/73/50/64/556735064.db2.gz USYNCXNIDHWLLX-LSDHHAIUSA-N 1 2 438.247 4.536 50 0 IJAALO C[N@H+](Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cccs3)C2)cc1 ZINC000055282021 556739772 /nfs/dbraw/zinc/73/97/72/556739772.db2.gz XZOQRDMWXRYIBD-IBGZPJMESA-N 1 2 441.622 4.768 50 0 IJAALO C[N@@H+](Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cccs3)C2)cc1 ZINC000055282021 556739776 /nfs/dbraw/zinc/73/97/76/556739776.db2.gz XZOQRDMWXRYIBD-IBGZPJMESA-N 1 2 441.622 4.768 50 0 IJAALO Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C[N@@H+](Cc1ccccc1)C[C@@H]1CCC(=O)N1 ZINC000055369357 556740651 /nfs/dbraw/zinc/74/06/51/556740651.db2.gz XHQSAEPCKJDXJH-FQEVSTJZSA-N 1 2 443.469 4.950 50 0 IJAALO Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C[N@H+](Cc1ccccc1)C[C@@H]1CCC(=O)N1 ZINC000055369357 556740656 /nfs/dbraw/zinc/74/06/56/556740656.db2.gz XHQSAEPCKJDXJH-FQEVSTJZSA-N 1 2 443.469 4.950 50 0 IJAALO O=C(Nc1ccc2c(c1)OCO2)N(CCCn1cc[nH+]c1)Cc1c(F)cccc1Cl ZINC000058008114 556752785 /nfs/dbraw/zinc/75/27/85/556752785.db2.gz SNUTXFXWOVZSMU-UHFFFAOYSA-N 1 2 430.867 4.529 50 0 IJAALO CCn1c2ccccc2c2cc(NC(=O)C[NH+]3CCN(c4ccccc4OC)CC3)ccc21 ZINC000058123632 556759496 /nfs/dbraw/zinc/75/94/96/556759496.db2.gz BYAHQHDKIOCYGS-UHFFFAOYSA-N 1 2 442.563 4.584 50 0 IJAALO CC(C)Cc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019648102 556841055 /nfs/dbraw/zinc/84/10/55/556841055.db2.gz HMUDXFDZQZDAHI-UHFFFAOYSA-N 1 2 448.632 4.981 50 0 IJAALO C[C@@H](NC(=O)Oc1ccccc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181375 557045457 /nfs/dbraw/zinc/04/54/57/557045457.db2.gz IENLYVGTSNQQPQ-JPYJTQIMSA-N 1 2 439.556 4.928 50 0 IJAALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)c3ccccc3NC(=O)c3cccs3)n2)C1 ZINC000023074779 557061739 /nfs/dbraw/zinc/06/17/39/557061739.db2.gz KEVQDHVNMIASAB-OAHLLOKOSA-N 1 2 440.594 4.941 50 0 IJAALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)c3ccccc3NC(=O)c3cccs3)n2)C1 ZINC000023074779 557061741 /nfs/dbraw/zinc/06/17/41/557061741.db2.gz KEVQDHVNMIASAB-OAHLLOKOSA-N 1 2 440.594 4.941 50 0 IJAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)nc(C)[nH+]1 ZINC000033324504 557106397 /nfs/dbraw/zinc/10/63/97/557106397.db2.gz GHFGJEBYVYPWCB-UHFFFAOYSA-N 1 2 439.585 4.792 50 0 IJAALO O=C(c1ccc(CSc2nc3ccccc3[nH]2)cc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000023735261 557111691 /nfs/dbraw/zinc/11/16/91/557111691.db2.gz YEHMAMCHDKYZQR-UHFFFAOYSA-N 1 2 448.617 4.875 50 0 IJAALO Cc1noc(CSc2ccccc2C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)n1 ZINC000024843028 557173523 /nfs/dbraw/zinc/17/35/23/557173523.db2.gz GWFFZQIJGPEHKS-UHFFFAOYSA-N 1 2 433.537 4.999 50 0 IJAALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)c1ccccc1-c1ncc(-c2ccccc2F)o1 ZINC000025012075 557189303 /nfs/dbraw/zinc/18/93/03/557189303.db2.gz IXWWKUKMNPQEGI-UHFFFAOYSA-N 1 2 425.423 4.981 50 0 IJAALO CCc1[nH+]c([C@H](C)CC)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc(F)cc1 ZINC000096316943 557198770 /nfs/dbraw/zinc/19/87/70/557198770.db2.gz SWXNNHYAKUPFKD-LJQANCHMSA-N 1 2 440.607 4.977 50 0 IJAALO COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)c1 ZINC000025783775 557226130 /nfs/dbraw/zinc/22/61/30/557226130.db2.gz NUBVZFVZMMLZCC-ZEQRLZLVSA-N 1 2 426.451 4.639 50 0 IJAALO COc1ccc([C@@H]2C3=C([NH+]=C4N=CNN42)c2cc(OC)ccc2O[C@H]3c2ccccc2)cc1 ZINC000025783824 557226140 /nfs/dbraw/zinc/22/61/40/557226140.db2.gz MGVISGQXIVLQPB-RPBOFIJWSA-N 1 2 438.487 4.508 50 0 IJAALO COc1ccc([C@H]2C3=C([NH+]=C4N=CNN42)c2cc(OC)ccc2O[C@H]3c2ccccc2)cc1 ZINC000025783826 557226423 /nfs/dbraw/zinc/22/64/23/557226423.db2.gz MGVISGQXIVLQPB-DQEYMECFSA-N 1 2 438.487 4.508 50 0 IJAALO Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CSc2[nH+]cnc3c2cnn3C)cc1 ZINC000011685761 557231921 /nfs/dbraw/zinc/23/19/21/557231921.db2.gz DURDIVRYVGQVOS-UHFFFAOYSA-N 1 2 439.928 4.848 50 0 IJAALO O=C(c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000018147765 557243276 /nfs/dbraw/zinc/24/32/76/557243276.db2.gz RTOXVSGSVGCQGL-UHFFFAOYSA-N 1 2 447.482 4.912 50 0 IJAALO COc1ccc(CN2CC[NH+]([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1F ZINC000022919380 557273299 /nfs/dbraw/zinc/27/32/99/557273299.db2.gz LIBXAXQQXACVRJ-HXUWFJFHSA-N 1 2 447.554 4.646 50 0 IJAALO COc1ccc(C[NH+]2CCN([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1F ZINC000022919380 557273302 /nfs/dbraw/zinc/27/33/02/557273302.db2.gz LIBXAXQQXACVRJ-HXUWFJFHSA-N 1 2 447.554 4.646 50 0 IJAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(F)cc1F ZINC000033275361 557328967 /nfs/dbraw/zinc/32/89/67/557328967.db2.gz CFOYRNWSWQIIPQ-UHFFFAOYSA-N 1 2 441.503 4.920 50 0 IJAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(Br)cc1 ZINC000003274815 557523742 /nfs/dbraw/zinc/52/37/42/557523742.db2.gz HEXRRXFPIUFUSI-UHFFFAOYSA-N 1 2 428.355 4.716 50 0 IJAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(Br)cc1 ZINC000003274815 557523744 /nfs/dbraw/zinc/52/37/44/557523744.db2.gz HEXRRXFPIUFUSI-UHFFFAOYSA-N 1 2 428.355 4.716 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1cc(Cl)ccc1Cl ZINC000000882855 557853652 /nfs/dbraw/zinc/85/36/52/557853652.db2.gz XEUAVHFWPVIKQZ-UHFFFAOYSA-N 1 2 430.320 4.853 50 0 IJAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1c(Cl)cccc1Cl ZINC000003586279 562936590 /nfs/dbraw/zinc/93/65/90/562936590.db2.gz SAUBAERVGWSIRE-UHFFFAOYSA-N 1 2 432.145 4.835 50 0 IJAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1c(Cl)cccc1Cl ZINC000003586279 562936589 /nfs/dbraw/zinc/93/65/89/562936589.db2.gz SAUBAERVGWSIRE-UHFFFAOYSA-N 1 2 432.145 4.835 50 0 IJAALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)[nH+]c(C)n3)cc2)cc1C ZINC000015671335 568802845 /nfs/dbraw/zinc/80/28/45/568802845.db2.gz AHYOJEULQVFUDS-UHFFFAOYSA-N 1 2 437.569 4.546 50 0 IJAALO CCCCN(C)C(=O)c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)c(C)o2)cc1 ZINC000015785902 568834033 /nfs/dbraw/zinc/83/40/33/568834033.db2.gz RVHXOXUAIOSDLW-UHFFFAOYSA-N 1 2 446.595 4.844 50 0 IJAALO CCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(CC)c2Cc2cccc(F)c2)CC1 ZINC000035807121 568926128 /nfs/dbraw/zinc/92/61/28/568926128.db2.gz TYYVJNDZBXKQPV-UHFFFAOYSA-N 1 2 426.580 4.696 50 0 IJAALO CCOc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)co2)[C@H](C)CC)cc1 ZINC000036063834 568945104 /nfs/dbraw/zinc/94/51/04/568945104.db2.gz XKAOAXIMYAJVHW-GOSISDBHSA-N 1 2 439.531 4.943 50 0 IJAALO CCOc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)co2)[C@H](C)CC)cc1 ZINC000036063834 568945105 /nfs/dbraw/zinc/94/51/05/568945105.db2.gz XKAOAXIMYAJVHW-GOSISDBHSA-N 1 2 439.531 4.943 50 0 IJAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)N3CCOCC3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073584 568946507 /nfs/dbraw/zinc/94/65/07/568946507.db2.gz YPEZYIXKEFDQTE-NRFANRHFSA-N 1 2 433.552 4.527 50 0 IJAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)N3CCOCC3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073584 568946510 /nfs/dbraw/zinc/94/65/10/568946510.db2.gz YPEZYIXKEFDQTE-NRFANRHFSA-N 1 2 433.552 4.527 50 0 IJAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC(C)C)C3CCCC3)CC2)cc1 ZINC000036254611 568984748 /nfs/dbraw/zinc/98/47/48/568984748.db2.gz UHXBDLFZXABCLK-VWLOTQADSA-N 1 2 441.660 4.508 50 0 IJAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc(-c3nnc(C4CC4)o3)s2)c(C)c1 ZINC000064920332 568985471 /nfs/dbraw/zinc/98/54/71/568985471.db2.gz BVTDQPMUNUXSBW-UHFFFAOYSA-N 1 2 432.571 4.631 50 0 IJAALO C[C@@H](NC(=O)c1ccc(F)cc1)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000016891293 569165766 /nfs/dbraw/zinc/16/57/66/569165766.db2.gz BCFJHHKVTVDGLP-HXOBKFHXSA-N 1 2 441.547 4.708 50 0 IJAALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)cc1 ZINC000017050988 569171788 /nfs/dbraw/zinc/17/17/88/569171788.db2.gz KMAQEIDTKDTQFY-UHFFFAOYSA-N 1 2 437.569 4.628 50 0 IJAALO COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccccc1OC)N1NC=NC1=[NH+]2 ZINC000000638207 569185307 /nfs/dbraw/zinc/18/53/07/569185307.db2.gz VAIPNOUCMFOSDK-DQEYMECFSA-N 1 2 438.487 4.508 50 0 IJAALO COCCNC(=O)c1ccc(Cn2c(Cc3ccccc3)[nH+]c3cc(C)c(C)cc32)cc1 ZINC000037398257 569193823 /nfs/dbraw/zinc/19/38/23/569193823.db2.gz LTALCTRKMAXZRY-UHFFFAOYSA-N 1 2 427.548 4.668 50 0 IJAALO Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000037399159 569194279 /nfs/dbraw/zinc/19/42/79/569194279.db2.gz GIHXFGKGCQBMKV-UHFFFAOYSA-N 1 2 434.971 4.608 50 0 IJAALO COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1OC ZINC000002253934 569216677 /nfs/dbraw/zinc/21/66/77/569216677.db2.gz HGNUEJHNYAKQGS-XZOQPEGZSA-N 1 2 444.516 4.570 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1cc(Cl)ccc1Cl ZINC000002449430 569304700 /nfs/dbraw/zinc/30/47/00/569304700.db2.gz SDBGEESKHKMDNP-UHFFFAOYSA-N 1 2 444.347 4.912 50 0 IJAALO Cc1[nH]c2ccc(F)cc2c(=O)c1C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019793455 569329396 /nfs/dbraw/zinc/32/93/96/569329396.db2.gz DJETZAIELROOFP-UHFFFAOYSA-N 1 2 441.550 4.883 50 0 IJAALO COc1ccc(C)cc1NC(=O)C1CCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)CC1 ZINC000096124037 569385379 /nfs/dbraw/zinc/38/53/79/569385379.db2.gz FAVLENTYEBOPBF-UHFFFAOYSA-N 1 2 441.535 4.593 50 0 IJAALO CCOc1ccccc1NC(=O)[C@H]1CCCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)C1 ZINC000096124061 569385437 /nfs/dbraw/zinc/38/54/37/569385437.db2.gz NECFTJPPLCHZRG-FQEVSTJZSA-N 1 2 441.535 4.674 50 0 IJAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1cc(C)ccc1C ZINC000096317334 569393345 /nfs/dbraw/zinc/39/33/45/569393345.db2.gz ONKWRGKLRBLXNV-UHFFFAOYSA-N 1 2 444.579 4.679 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(CC(C)C)nc2N2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000096317317 569393377 /nfs/dbraw/zinc/39/33/77/569393377.db2.gz KXWBMJVSTAMJIJ-UHFFFAOYSA-N 1 2 448.636 4.907 50 0 IJAALO CC[C@@H](C)c1nc(N2CCN(C(=O)C(C)C)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317368 569393411 /nfs/dbraw/zinc/39/34/11/569393411.db2.gz WOCUQDMDZLYSKE-MRXNPFEDSA-N 1 2 446.998 4.986 50 0 IJAALO Cc1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1 ZINC000002650423 569414751 /nfs/dbraw/zinc/41/47/51/569414751.db2.gz JKEFWAQUCZEQEF-HNNXBMFYSA-N 1 2 429.977 4.583 50 0 IJAALO c1ccc(COc2ccc(-c3noc(C[NH+]4CCN(c5ccccc5)CC4)n3)cc2)cc1 ZINC000057427802 569434758 /nfs/dbraw/zinc/43/47/58/569434758.db2.gz GPHQZLFYLSOQME-UHFFFAOYSA-N 1 2 426.520 4.638 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccccc1C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000003391748 569449323 /nfs/dbraw/zinc/44/93/23/569449323.db2.gz WPPAFRKNKDSQIE-UHFFFAOYSA-N 1 2 441.881 4.956 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccccc1C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000003391748 569449324 /nfs/dbraw/zinc/44/93/24/569449324.db2.gz WPPAFRKNKDSQIE-UHFFFAOYSA-N 1 2 441.881 4.956 50 0 IJAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1Cc1ccccc1)[NH+](C)C ZINC000003551808 569453837 /nfs/dbraw/zinc/45/38/37/569453837.db2.gz UDPMPOVSOJTZEY-QFIPXVFZSA-N 1 2 449.624 4.559 50 0 IJAALO COc1cc(CN[C@H](c2[nH+]ccn2C)c2ccccc2F)cc(Cl)c1OC(F)F ZINC000040091398 569487490 /nfs/dbraw/zinc/48/74/90/569487490.db2.gz OIPPSINEJBPKFN-KRWDZBQOSA-N 1 2 425.838 4.702 50 0 IJAALO O=C(c1ccc(C2SCCS2)cc1)N1CC[NH+](CCSc2ccccc2)CC1 ZINC000040139420 569490871 /nfs/dbraw/zinc/49/08/71/569490871.db2.gz WRWFYBIJBXWBAK-UHFFFAOYSA-N 1 2 430.664 4.715 50 0 IJAALO Fc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009293298 569520201 /nfs/dbraw/zinc/52/02/01/569520201.db2.gz LXWOAUWGBPDMFG-VXKWHMMOSA-N 1 2 431.858 4.678 50 0 IJAALO CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)[NH+]1Cc2ccccc2-c2ccccc2C1 ZINC000069950920 569525379 /nfs/dbraw/zinc/52/53/79/569525379.db2.gz LGQINFNKHNLSMQ-FQEVSTJZSA-N 1 2 441.575 4.717 50 0 IJAALO COc1ccc(C(=O)N(CCCn2cc[nH+]c2)c2nc3c(cccc3C)s2)cc1OC ZINC000010381534 569581613 /nfs/dbraw/zinc/58/16/13/569581613.db2.gz PHFDYWLZIINPDO-UHFFFAOYSA-N 1 2 436.537 4.556 50 0 IJAALO COc1cc(OC)cc(C(=O)N(CCCn2cc[nH+]c2)c2nc3c(cccc3C)s2)c1 ZINC000010381533 569581622 /nfs/dbraw/zinc/58/16/22/569581622.db2.gz BDDSRPAOPOEQON-UHFFFAOYSA-N 1 2 436.537 4.556 50 0 IJAALO COC(=O)c1ccc(C[N@H+](C)CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)cc1 ZINC000012940143 132340941 /nfs/dbraw/zinc/34/09/41/132340941.db2.gz 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CCCCc1ncc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)[nH]1 ZINC000012301981 521293381 /nfs/dbraw/zinc/29/33/81/521293381.db2.gz YIFULVJJRAZJDG-UHFFFAOYSA-N 1 2 440.979 4.692 50 0 IJAALO CCC[N@H+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1nnc(-c2ccco2)o1 ZINC000012795244 521552766 /nfs/dbraw/zinc/55/27/66/521552766.db2.gz AIYUBRCSJSXXSX-UHFFFAOYSA-N 1 2 432.480 4.973 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1nnc(-c2ccco2)o1 ZINC000012795244 521552774 /nfs/dbraw/zinc/55/27/74/521552774.db2.gz AIYUBRCSJSXXSX-UHFFFAOYSA-N 1 2 432.480 4.973 50 0 IJAALO CCOC(=O)c1sc2nc(C[N@H+](C)Cc3ccc(Cl)c(Cl)c3)nc(N)c2c1C ZINC000012555113 521619129 /nfs/dbraw/zinc/61/91/29/521619129.db2.gz GABZNNMLZHEVPJ-UHFFFAOYSA-N 1 2 439.368 4.697 50 0 IJAALO CCOC(=O)c1sc2nc(C[N@@H+](C)Cc3ccc(Cl)c(Cl)c3)nc(N)c2c1C ZINC000012555113 521619131 /nfs/dbraw/zinc/61/91/31/521619131.db2.gz GABZNNMLZHEVPJ-UHFFFAOYSA-N 1 2 439.368 4.697 50 0 IJAALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 ZINC000022558329 522500361 /nfs/dbraw/zinc/50/03/61/522500361.db2.gz OXXZRHVUQREOMB-GOSISDBHSA-N 1 2 426.520 4.728 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccc(C)cc1)[N@H+](Cc1ccccc1F)CC2 ZINC000036041009 523045094 /nfs/dbraw/zinc/04/50/94/523045094.db2.gz HGDPNHPQWQNYMN-DEOSSOPVSA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccc(C)cc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036041009 523045096 /nfs/dbraw/zinc/04/50/96/523045096.db2.gz HGDPNHPQWQNYMN-DEOSSOPVSA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccs1)[N@H+](Cc1ccccc1C)CC2 ZINC000036041038 523048597 /nfs/dbraw/zinc/04/85/97/523048597.db2.gz VZUYNTLSUYQWRO-NRFANRHFSA-N 1 2 436.577 4.603 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccs1)[N@@H+](Cc1ccccc1C)CC2 ZINC000036041038 523048608 /nfs/dbraw/zinc/04/86/08/523048608.db2.gz VZUYNTLSUYQWRO-NRFANRHFSA-N 1 2 436.577 4.603 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccccc1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036042973 523049403 /nfs/dbraw/zinc/04/94/03/523049403.db2.gz INMCRYLDAJHSQZ-QYBDOPJKSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036042973 523049412 /nfs/dbraw/zinc/04/94/12/523049412.db2.gz INMCRYLDAJHSQZ-QYBDOPJKSA-N 1 2 448.538 4.761 50 0 IJAALO COc1ccc(-c2nc(C[N@@H+]3CCC[C@H](C(=O)c4cccs4)C3)c(C)o2)c(OC)c1 ZINC000020454693 523202963 /nfs/dbraw/zinc/20/29/63/523202963.db2.gz XQMDKBDGJPIXMV-INIZCTEOSA-N 1 2 426.538 4.824 50 0 IJAALO COc1ccc(-c2nc(C[N@H+]3CCC[C@H](C(=O)c4cccs4)C3)c(C)o2)c(OC)c1 ZINC000020454693 523202972 /nfs/dbraw/zinc/20/29/72/523202972.db2.gz XQMDKBDGJPIXMV-INIZCTEOSA-N 1 2 426.538 4.824 50 0 IJAALO C[N@@H+](Cc1ccc2ccccc2c1)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012745954 523283263 /nfs/dbraw/zinc/28/32/63/523283263.db2.gz FRTISKCTUFXDIN-LJAQVGFWSA-N 1 2 449.554 4.919 50 0 IJAALO C[N@H+](Cc1ccc2ccccc2c1)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000012745954 523283267 /nfs/dbraw/zinc/28/32/67/523283267.db2.gz FRTISKCTUFXDIN-LJAQVGFWSA-N 1 2 449.554 4.919 50 0 IJAALO COc1ccc(-c2noc(C[N@@H+]3CCCC[C@H]3c3cccc(F)c3)n2)c(OC)c1OC ZINC000012577297 523288434 /nfs/dbraw/zinc/28/84/34/523288434.db2.gz ZNYOKAHMKJGTGE-SFHVURJKSA-N 1 2 427.476 4.629 50 0 IJAALO COc1ccc(-c2noc(C[N@H+]3CCCC[C@H]3c3cccc(F)c3)n2)c(OC)c1OC ZINC000012577297 523288443 /nfs/dbraw/zinc/28/84/43/523288443.db2.gz ZNYOKAHMKJGTGE-SFHVURJKSA-N 1 2 427.476 4.629 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@@H+]4CCC[C@H](C(=O)c5ccccn5)C4)n3)CCCC2)cc1 ZINC000012386853 524229029 /nfs/dbraw/zinc/22/90/29/524229029.db2.gz GSEFFZVRULHOEJ-FQEVSTJZSA-N 1 2 430.552 4.728 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@H+]4CCC[C@H](C(=O)c5ccccn5)C4)n3)CCCC2)cc1 ZINC000012386853 524229039 /nfs/dbraw/zinc/22/90/39/524229039.db2.gz GSEFFZVRULHOEJ-FQEVSTJZSA-N 1 2 430.552 4.728 50 0 IJAALO Cc1cc(C)c2c(n1)sc(C(=O)N1CC[NH+](Cc3ccccc3)CC1)c2-n1cccc1 ZINC000020465904 524348107 /nfs/dbraw/zinc/34/81/07/524348107.db2.gz ATALERPDRBEVFR-UHFFFAOYSA-N 1 2 430.577 4.662 50 0 IJAALO Cc1ccc(C[N@@H+](CCC(C)C)Cc2nc(C(=O)NCc3cccnc3)cs2)s1 ZINC000035819431 524406162 /nfs/dbraw/zinc/40/61/62/524406162.db2.gz UVTJIXGWKSBLTF-UHFFFAOYSA-N 1 2 428.627 4.886 50 0 IJAALO Cc1ccc(C[N@H+](CCC(C)C)Cc2nc(C(=O)NCc3cccnc3)cs2)s1 ZINC000035819431 524406173 /nfs/dbraw/zinc/40/61/73/524406173.db2.gz UVTJIXGWKSBLTF-UHFFFAOYSA-N 1 2 428.627 4.886 50 0 IJAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccccc2)CC1 ZINC000021160080 525211410 /nfs/dbraw/zinc/21/14/10/525211410.db2.gz DMMICXDYKFWTNK-UHFFFAOYSA-N 1 2 438.575 4.926 50 0 IJAALO C[C@H](Oc1ccc(Br)cc1)C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000012550174 525925565 /nfs/dbraw/zinc/92/55/65/525925565.db2.gz RCSVQCSCHSUYGX-SCLBCKFNSA-N 1 2 448.748 4.509 50 0 IJAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1nc(C(C)(C)C)no1 ZINC000012755630 526012791 /nfs/dbraw/zinc/01/27/91/526012791.db2.gz AUPOKJCETIYTJJ-HNNXBMFYSA-N 1 2 444.580 4.926 50 0 IJAALO C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)N1CC[NH+](Cc2cccs2)CC1 ZINC000022787793 526177825 /nfs/dbraw/zinc/17/78/25/526177825.db2.gz QRADHDUTTPGSCC-INIZCTEOSA-N 1 2 436.606 4.592 50 0 IJAALO C[C@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000022620555 526187657 /nfs/dbraw/zinc/18/76/57/526187657.db2.gz PSGXMWWTIAZQRH-LJQCHSNASA-N 1 2 442.604 4.907 50 0 IJAALO Cc1cc(C(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(C)n1C[C@@H]1CCCO1 ZINC000012691305 526204180 /nfs/dbraw/zinc/20/41/80/526204180.db2.gz GPTZYTDKGZCKNM-FQEVSTJZSA-N 1 2 437.609 4.956 50 0 IJAALO Oc1ccc(N2CC[NH+](Cc3nc4cc(Cl)ccc4n3Cc3ccccc3)CC2)cc1 ZINC000022358132 526351363 /nfs/dbraw/zinc/35/13/63/526351363.db2.gz GMRNMCQQXZYLCM-UHFFFAOYSA-N 1 2 432.955 4.766 50 0 IJAALO Fc1ccc([C@@H](c2nnc(-c3ccccc3)o2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020988617 526362732 /nfs/dbraw/zinc/36/27/32/526362732.db2.gz KFNFCUJEJOCMKI-QHCPKHFHSA-N 1 2 432.474 4.926 50 0 IJAALO O=C(NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000022907121 526494430 /nfs/dbraw/zinc/49/44/30/526494430.db2.gz NIFRPQHATNVNLG-FQEVSTJZSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000022907121 526494441 /nfs/dbraw/zinc/49/44/41/526494441.db2.gz NIFRPQHATNVNLG-FQEVSTJZSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(c1c[nH]c2ccccc21)[C@H]([NH2+][C@H](CN1CCOCC1)c1ccccc1)c1ccccc1 ZINC000022913346 526581243 /nfs/dbraw/zinc/58/12/43/526581243.db2.gz UCGRXRYZBQJUJN-KAYWLYCHSA-N 1 2 439.559 4.755 50 0 IJAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1F ZINC000012745297 526758859 /nfs/dbraw/zinc/75/88/59/526758859.db2.gz ZOYNMOUGJKSUBD-SFHVURJKSA-N 1 2 449.320 4.525 50 0 IJAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1F ZINC000012745297 526758867 /nfs/dbraw/zinc/75/88/67/526758867.db2.gz ZOYNMOUGJKSUBD-SFHVURJKSA-N 1 2 449.320 4.525 50 0 IJAALO O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CC[NH+](Cc2cccs2)CC1 ZINC000012600604 526865626 /nfs/dbraw/zinc/86/56/26/526865626.db2.gz JKIQXWFXJBETMG-UHFFFAOYSA-N 1 2 448.617 4.679 50 0 IJAALO Clc1ccc(C[NH+]2CCN(c3nc4ccccc4c(N4CCCCCC4)n3)CC2)cc1 ZINC000041149363 526946960 /nfs/dbraw/zinc/94/69/60/526946960.db2.gz BTKBZUIXEHIRRA-UHFFFAOYSA-N 1 2 436.003 4.986 50 0 IJAALO Cn1c2ccccc2c(C(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)c1-c1ccccc1 ZINC000012814446 527109739 /nfs/dbraw/zinc/10/97/39/527109739.db2.gz YNIONDCYZUINAP-JOCHJYFZSA-N 1 2 445.588 4.710 50 0 IJAALO O=S(=O)(c1nc(-c2cccs2)oc1NCCCn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000012419707 527297287 /nfs/dbraw/zinc/29/72/87/527297287.db2.gz RXFZAMRKOJJTEQ-UHFFFAOYSA-N 1 2 448.957 4.588 50 0 IJAALO O=C(Nc1ccc(Cl)cc1)c1coc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1 ZINC000034678285 555797079 /nfs/dbraw/zinc/79/70/79/555797079.db2.gz WIPQHUOAEHLCSW-UHFFFAOYSA-N 1 2 445.350 4.552 50 0 IJAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OC)c4)cc3n2)cc1 ZINC000002852386 555839873 /nfs/dbraw/zinc/83/98/73/555839873.db2.gz YPPOLROPOPSWER-UHFFFAOYSA-N 1 2 429.524 4.836 50 0 IJAALO O=C(NCCCn1cc[nH+]c1)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000002922355 555863418 /nfs/dbraw/zinc/86/34/18/555863418.db2.gz MCYWUHMAYGHKCD-UHFFFAOYSA-N 1 2 435.325 4.681 50 0 IJAALO CCc1[nH+]c(C)nc(N2CCCN(C(=O)c3ccc(C)cc3)CC2)c1Cc1ccc(C)cc1 ZINC000034877837 555926447 /nfs/dbraw/zinc/92/64/47/555926447.db2.gz VXIFHNBFERPRNR-UHFFFAOYSA-N 1 2 442.607 4.908 50 0 IJAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(OC)c2)cc1 ZINC000009288283 556272895 /nfs/dbraw/zinc/27/28/95/556272895.db2.gz YTLPGVJYAQJOAK-DEOSSOPVSA-N 1 2 440.503 4.981 50 0 IJAALO COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)ccc1O ZINC000009289567 556273753 /nfs/dbraw/zinc/27/37/53/556273753.db2.gz SASKSPJNJHXPKR-QHCPKHFHSA-N 1 2 426.476 4.678 50 0 IJAALO O[C@@H](c1ccccn1)C1CC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 ZINC000011662626 556343863 /nfs/dbraw/zinc/34/38/63/556343863.db2.gz SIGFGBAKBXSJBR-AREMUKBSSA-N 1 2 440.547 4.590 50 0 IJAALO Cc1cc(SCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c(C)cc1Br ZINC000014113455 556370198 /nfs/dbraw/zinc/37/01/98/556370198.db2.gz KOSYCJMGEBEXPK-UHFFFAOYSA-N 1 2 449.414 4.629 50 0 IJAALO O=c1c2c(-c3cccs3)csc2nc(C[NH+]2CCCCC2)n1C[C@@H]1CCCCO1 ZINC000032829944 556416768 /nfs/dbraw/zinc/41/67/68/556416768.db2.gz URPLWSPSJGCWAQ-INIZCTEOSA-N 1 2 429.611 4.742 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1c(C)cccc1C)CC2 ZINC000012980568 556424290 /nfs/dbraw/zinc/42/42/90/556424290.db2.gz ODBQNPHHTUECFY-HHHXNRCGSA-N 1 2 430.548 4.907 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1c(C)cccc1C)CC2 ZINC000012980568 556424293 /nfs/dbraw/zinc/42/42/93/556424293.db2.gz ODBQNPHHTUECFY-HHHXNRCGSA-N 1 2 430.548 4.907 50 0 IJAALO Cc1ccc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(Br)c1 ZINC000012981454 556424455 /nfs/dbraw/zinc/42/44/55/556424455.db2.gz QMXFQFSIPXFLBL-IBGZPJMESA-N 1 2 445.357 4.694 50 0 IJAALO Cc1ccc(NC(=O)C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(Br)c1 ZINC000012981454 556424458 /nfs/dbraw/zinc/42/44/58/556424458.db2.gz QMXFQFSIPXFLBL-IBGZPJMESA-N 1 2 445.357 4.694 50 0 IJAALO CCc1ccccc1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 ZINC000012986916 556427296 /nfs/dbraw/zinc/42/72/96/556427296.db2.gz TYCNMFKFBJWPCO-HHHXNRCGSA-N 1 2 430.548 4.852 50 0 IJAALO CCc1ccccc1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 ZINC000012986916 556427299 /nfs/dbraw/zinc/42/72/99/556427299.db2.gz TYCNMFKFBJWPCO-HHHXNRCGSA-N 1 2 430.548 4.852 50 0 IJAALO CCc1ccc2oc(C(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCCC3)cc(=O)c2c1 ZINC000028289174 556449130 /nfs/dbraw/zinc/44/91/30/556449130.db2.gz JLIJNZVQLMCIQS-NRFANRHFSA-N 1 2 438.955 4.966 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)c1cccc(-n3cc[nH+]c3)c1)CC2 ZINC000072287245 556480457 /nfs/dbraw/zinc/48/04/57/556480457.db2.gz JWTMERIPPDKNCJ-XMMPIXPASA-N 1 2 445.544 4.739 50 0 IJAALO COc1ccc2[nH+]c(N3CCC(O)(c4ccc(Br)cc4)CC3)cc(C)c2c1 ZINC000000758226 556573082 /nfs/dbraw/zinc/57/30/82/556573082.db2.gz QOQVFTFQZONBSP-UHFFFAOYSA-N 1 2 427.342 4.802 50 0 IJAALO COc1ccc2[nH]c(C)c(C(=O)C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000034847903 556583452 /nfs/dbraw/zinc/58/34/52/556583452.db2.gz RIBHFNBKGANMQT-UHFFFAOYSA-N 1 2 431.458 4.509 50 0 IJAALO O=C(c1c[nH+]c2ccc(F)cc2c1N1CC=C(c2ccccc2)CC1)N1CCSCC1 ZINC000072328409 556725565 /nfs/dbraw/zinc/72/55/65/556725565.db2.gz QCEDJMMIXUAOGQ-UHFFFAOYSA-N 1 2 433.552 4.857 50 0 IJAALO CCOc1ccc(CNc2c(C(=O)N3CCSCC3)c[nH+]c3ccc(F)cc32)cc1 ZINC000072328492 556725877 /nfs/dbraw/zinc/72/58/77/556725877.db2.gz DOKQPQAOOPMVEO-UHFFFAOYSA-N 1 2 425.529 4.574 50 0 IJAALO C[NH+]1CCN(C(=O)c2c3c(sc2NC(=O)c2ccccc2)C[C@H](C(C)(C)C)CC3)CC1 ZINC000055480090 556741591 /nfs/dbraw/zinc/74/15/91/556741591.db2.gz UDQVONKYWXYONM-GOSISDBHSA-N 1 2 439.625 4.539 50 0 IJAALO COc1ccc(Br)cc1C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000055542865 556741920 /nfs/dbraw/zinc/74/19/20/556741920.db2.gz CKQDIWPBQRFNTP-UHFFFAOYSA-N 1 2 429.280 4.799 50 0 IJAALO Cc1cc(C)c(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000019774777 556913464 /nfs/dbraw/zinc/91/34/64/556913464.db2.gz XQNLYDGDHWFUID-UHFFFAOYSA-N 1 2 434.605 4.708 50 0 IJAALO Cc1nc(-c2cccs2)c(CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)s1 ZINC000019819564 556922750 /nfs/dbraw/zinc/92/27/50/556922750.db2.gz CWQDXGHMCVIRGE-WEVVVXLNSA-N 1 2 437.634 4.970 50 0 IJAALO S=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019841038 556929422 /nfs/dbraw/zinc/92/94/22/556929422.db2.gz FIDNNCCPPWKTAH-UHFFFAOYSA-N 1 2 447.560 4.722 50 0 IJAALO COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1C[NH+]1CCOCC1 ZINC000020188650 556996089 /nfs/dbraw/zinc/99/60/89/556996089.db2.gz LPZYSHDXFNABAH-SANMLTNESA-N 1 2 443.547 4.607 50 0 IJAALO Cc1oc(-c2ccccc2C)nc1CN1CC[NH+](Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000020407882 557014037 /nfs/dbraw/zinc/01/40/37/557014037.db2.gz OJINIGMRAADIRP-UHFFFAOYSA-N 1 2 443.547 4.691 50 0 IJAALO Cc1oc(-c2ccccc2C)nc1C[NH+]1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000020407882 557014042 /nfs/dbraw/zinc/01/40/42/557014042.db2.gz OJINIGMRAADIRP-UHFFFAOYSA-N 1 2 443.547 4.691 50 0 IJAALO C[C@H](NC(=O)c1cccc(F)c1)[C@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023181234 557045404 /nfs/dbraw/zinc/04/54/04/557045404.db2.gz MWWGIONUPWDDSS-YADARESESA-N 1 2 437.584 4.565 50 0 IJAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1 ZINC000033275376 557053944 /nfs/dbraw/zinc/05/39/44/557053944.db2.gz DNZNLFLSNJJWAL-UHFFFAOYSA-N 1 2 441.503 4.920 50 0 IJAALO O=C(Cn1ccc2c1cc[nH+]c2SCc1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000033298612 557074567 /nfs/dbraw/zinc/07/45/67/557074567.db2.gz RQDNOSXYPPKSMX-UHFFFAOYSA-N 1 2 442.588 4.677 50 0 IJAALO Cc1ccc2nc(NC(=O)C[NH+]3CCC(c4nnc(-c5ccco5)s4)CC3)sc2c1 ZINC000049363137 557094661 /nfs/dbraw/zinc/09/46/61/557094661.db2.gz ZUSBVCWGUBCRJD-UHFFFAOYSA-N 1 2 439.566 4.534 50 0 IJAALO C[C@@H](c1nc2ccccc2s1)[NH+]1CCN(Cn2nc(-c3ccccc3)[nH]c2=S)CC1 ZINC000023849580 557120681 /nfs/dbraw/zinc/12/06/81/557120681.db2.gz NBJQRPOORKWRMC-INIZCTEOSA-N 1 2 436.610 4.554 50 0 IJAALO COc1ccc(NC(=O)[C@@H](Sc2[nH+]cnc3c2cnn3-c2ccccc2)C(C)C)cc1 ZINC000024770312 557136759 /nfs/dbraw/zinc/13/67/59/557136759.db2.gz DXYNWIZFSBTNCS-FQEVSTJZSA-N 1 2 433.537 4.580 50 0 IJAALO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc(F)cc1 ZINC000096316942 557198706 /nfs/dbraw/zinc/19/87/06/557198706.db2.gz SWXNNHYAKUPFKD-IBGZPJMESA-N 1 2 440.607 4.977 50 0 IJAALO O=C(COc1ccc(-c2ccccc2)cc1Cl)NCc1ccccc1Cn1cc[nH+]c1 ZINC000025666153 557220961 /nfs/dbraw/zinc/22/09/61/557220961.db2.gz ZLLXAEMWALLORH-UHFFFAOYSA-N 1 2 431.923 4.947 50 0 IJAALO O=C(NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000027344540 557260630 /nfs/dbraw/zinc/26/06/30/557260630.db2.gz GFGFPPWKHHDIMN-SFHVURJKSA-N 1 2 431.319 4.667 50 0 IJAALO O=C(c1cccc2c1OCCO2)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023427102 557353700 /nfs/dbraw/zinc/35/37/00/557353700.db2.gz SKBHRXGAJCGHKV-DEOSSOPVSA-N 1 2 448.950 4.659 50 0 IJAALO Cc1ccccc1-c1nc(C[N@@H+]2CCCC[C@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)no1 ZINC000107539058 557535995 /nfs/dbraw/zinc/53/59/95/557535995.db2.gz KMJGPDCFGSQZBB-VQTJNVASSA-N 1 2 426.561 4.799 50 0 IJAALO Cc1ccccc1-c1nc(C[N@H+]2CCCC[C@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)no1 ZINC000107539058 557535998 /nfs/dbraw/zinc/53/59/98/557535998.db2.gz KMJGPDCFGSQZBB-VQTJNVASSA-N 1 2 426.561 4.799 50 0 IJAALO Cc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccccc1F)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104985197 568623606 /nfs/dbraw/zinc/62/36/06/568623606.db2.gz PMUPHGFSKUWINQ-DNQXCXABSA-N 1 2 448.538 4.569 50 0 IJAALO Cc1ccccc1OC[C@H](O)C[N@H+](Cc1ccccc1F)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104985197 568623607 /nfs/dbraw/zinc/62/36/07/568623607.db2.gz PMUPHGFSKUWINQ-DNQXCXABSA-N 1 2 448.538 4.569 50 0 IJAALO COc1cc(C[N@H+](C)CC(=O)Nc2ccccc2Cc2ccccc2)ccc1OC(F)F ZINC000015351726 568759042 /nfs/dbraw/zinc/75/90/42/568759042.db2.gz QWJCREGTXRHUJN-UHFFFAOYSA-N 1 2 440.490 4.958 50 0 IJAALO COc1cc(C[N@@H+](C)CC(=O)Nc2ccccc2Cc2ccccc2)ccc1OC(F)F ZINC000015351726 568759043 /nfs/dbraw/zinc/75/90/43/568759043.db2.gz QWJCREGTXRHUJN-UHFFFAOYSA-N 1 2 440.490 4.958 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3cccs3)cc2c1[C@H](c1ccccn1)[NH+]1CCOCC1 ZINC000015859763 568847745 /nfs/dbraw/zinc/84/77/45/568847745.db2.gz CKAPTPVSRWWQIR-QHCPKHFHSA-N 1 2 432.549 4.607 50 0 IJAALO COc1ccc(CC(=O)Nc2cccc(CCc3[nH]c4ccc(C)cc4[nH+]3)c2)cc1OC ZINC000015863578 568849239 /nfs/dbraw/zinc/84/92/39/568849239.db2.gz BVUTXINPFXKSAW-UHFFFAOYSA-N 1 2 429.520 4.855 50 0 IJAALO COc1ccc(CC(=O)Nc2cccc(CCc3[nH]c4cc(C)ccc4[nH+]3)c2)cc1OC ZINC000015863578 568849240 /nfs/dbraw/zinc/84/92/40/568849240.db2.gz BVUTXINPFXKSAW-UHFFFAOYSA-N 1 2 429.520 4.855 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4ccc(C)c(C)c4)CC3)cc(C)[nH+]2)cc1 ZINC000064800414 568961182 /nfs/dbraw/zinc/96/11/82/568961182.db2.gz RILCPGRCDRPUMT-UHFFFAOYSA-N 1 2 430.556 4.808 50 0 IJAALO COc1ccc(CC(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)c(Cl)c1 ZINC000064888007 568979118 /nfs/dbraw/zinc/97/91/18/568979118.db2.gz UPSWVRQEACKUKE-UHFFFAOYSA-N 1 2 447.966 4.842 50 0 IJAALO CN(C(=O)Nc1cccc(-c2[nH+]ccn2C)c1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000170609727 569144698 /nfs/dbraw/zinc/14/46/98/569144698.db2.gz JTNSKHAINFCOIW-RBUKOAKNSA-N 1 2 431.323 4.516 50 0 IJAALO COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c[nH+]c3cc(C)c(C)cc32)cc1 ZINC000014360949 569158800 /nfs/dbraw/zinc/15/88/00/569158800.db2.gz YCDOFLXLDGNZSM-UHFFFAOYSA-N 1 2 428.492 4.553 50 0 IJAALO Cc1cn2c(nc(C)c2C[N@H+](C)CC(=O)N[C@H](c2cccs2)c2ccc(F)cc2)s1 ZINC000089702082 569161760 /nfs/dbraw/zinc/16/17/60/569161760.db2.gz PSVBGEHDTFLSTO-NRFANRHFSA-N 1 2 442.585 4.551 50 0 IJAALO Cc1cn2c(nc(C)c2C[N@@H+](C)CC(=O)N[C@H](c2cccs2)c2ccc(F)cc2)s1 ZINC000089702082 569161762 /nfs/dbraw/zinc/16/17/62/569161762.db2.gz PSVBGEHDTFLSTO-NRFANRHFSA-N 1 2 442.585 4.551 50 0 IJAALO Cc1cn2c(nc(C)c2C[N@H+](C)CC(=O)N[C@@H](c2cccs2)c2ccc(F)cc2)s1 ZINC000089702083 569161774 /nfs/dbraw/zinc/16/17/74/569161774.db2.gz PSVBGEHDTFLSTO-OAQYLSRUSA-N 1 2 442.585 4.551 50 0 IJAALO Cc1cn2c(nc(C)c2C[N@@H+](C)CC(=O)N[C@@H](c2cccs2)c2ccc(F)cc2)s1 ZINC000089702083 569161776 /nfs/dbraw/zinc/16/17/76/569161776.db2.gz PSVBGEHDTFLSTO-OAQYLSRUSA-N 1 2 442.585 4.551 50 0 IJAALO COc1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=[NH+]3)cc1 ZINC000002363154 569287784 /nfs/dbraw/zinc/28/77/84/569287784.db2.gz CTTVQNNUWJPABR-RPWUZVMVSA-N 1 2 426.451 4.639 50 0 IJAALO Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)N3CCN(c4ccccc4)CC3)cc12 ZINC000020183110 569355548 /nfs/dbraw/zinc/35/55/48/569355548.db2.gz DCUJIKZIVTUCND-UHFFFAOYSA-N 1 2 431.609 4.662 50 0 IJAALO CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+][C@@H](C)c2nnc[nH]2)cc1F ZINC000095467784 569371231 /nfs/dbraw/zinc/37/12/31/569371231.db2.gz GJBQVVPTAROJPZ-KRWDZBQOSA-N 1 2 434.519 4.826 50 0 IJAALO CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2ccc[nH+]c2N2CCCCC2)S1 ZINC000096116934 569383991 /nfs/dbraw/zinc/38/39/91/569383991.db2.gz RMSMDNHMMCJBEC-APWZRJJASA-N 1 2 441.601 4.578 50 0 IJAALO COc1ccc([C@@H](NC(=O)/C=C\c2ccc(-c3ccccc3F)o2)c2[nH+]ccn2C)cc1 ZINC000096129251 569385765 /nfs/dbraw/zinc/38/57/65/569385765.db2.gz XTILCTPDFHNPNN-PEBGULEFSA-N 1 2 431.467 4.747 50 0 IJAALO Cc1ccc(S(=O)(=O)Nc2ccccc2C(N2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000096576772 569401503 /nfs/dbraw/zinc/40/15/03/569401503.db2.gz XPTHAMAIPDMUGZ-UHFFFAOYSA-N 1 2 427.614 4.766 50 0 IJAALO Cc1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1 ZINC000002650422 569414716 /nfs/dbraw/zinc/41/47/16/569414716.db2.gz JKEFWAQUCZEQEF-OAHLLOKOSA-N 1 2 429.977 4.583 50 0 IJAALO Cc1nn(-c2ccccc2C)c2sc(C(=O)N3CC[NH+](CCc4ccccc4)CC3)cc12 ZINC000057463267 569435488 /nfs/dbraw/zinc/43/54/88/569435488.db2.gz JBCZJGOLWHFNEU-UHFFFAOYSA-N 1 2 444.604 4.704 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cc2ccc(Br)cc2[nH]1)c1ccc(Cl)cc1 ZINC000029975090 569439897 /nfs/dbraw/zinc/43/98/97/569439897.db2.gz LSBRZDBBZIJBDF-SFHVURJKSA-N 1 2 443.732 4.837 50 0 IJAALO COc1ccc(-c2nc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)cs2)cc1OC ZINC000057833720 569441806 /nfs/dbraw/zinc/44/18/06/569441806.db2.gz CEISTWHPXZOPDR-UHFFFAOYSA-N 1 2 429.973 4.803 50 0 IJAALO Cc1sc2c(c1C)CSC(C(=O)NCC[NH+]1CCN(c3cccc(Cl)c3)CC1)=C2 ZINC000057996221 569444364 /nfs/dbraw/zinc/44/43/64/569444364.db2.gz ZEWMJAGPXWUGDR-UHFFFAOYSA-N 1 2 448.057 4.544 50 0 IJAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1Cc1ccccc1)[NH+](C)C ZINC000003553121 569453860 /nfs/dbraw/zinc/45/38/60/569453860.db2.gz GJLSVQLJIWOHNJ-NRFANRHFSA-N 1 2 437.613 4.687 50 0 IJAALO Cc1cc2[nH+]cn(CC3CCN(C(=O)c4ccccc4Br)CC3)c2cc1C ZINC000038534494 569463180 /nfs/dbraw/zinc/46/31/80/569463180.db2.gz ILPUXRVIIKQBMS-UHFFFAOYSA-N 1 2 426.358 4.968 50 0 IJAALO C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008720174 569471528 /nfs/dbraw/zinc/47/15/28/569471528.db2.gz OQXWWBNVWOOJIB-FQEVSTJZSA-N 1 2 427.504 4.708 50 0 IJAALO NC(=O)c1cccc(C[N@H+](Cc2nc(-c3cccc(Cl)c3)no2)Cc2ccccc2)c1 ZINC000040149549 569492523 /nfs/dbraw/zinc/49/25/23/569492523.db2.gz FIJSPAXZYNBDOF-UHFFFAOYSA-N 1 2 432.911 4.691 50 0 IJAALO NC(=O)c1cccc(C[N@@H+](Cc2nc(-c3cccc(Cl)c3)no2)Cc2ccccc2)c1 ZINC000040149549 569492524 /nfs/dbraw/zinc/49/25/24/569492524.db2.gz FIJSPAXZYNBDOF-UHFFFAOYSA-N 1 2 432.911 4.691 50 0 IJAALO C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)[NH+]1CCN(c2nc3ccccc3o2)CC1 ZINC000040152836 569493572 /nfs/dbraw/zinc/49/35/72/569493572.db2.gz GPOOLYIKQQZZHW-AWEZNQCLSA-N 1 2 443.429 4.780 50 0 IJAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009293673 569520302 /nfs/dbraw/zinc/52/03/02/569520302.db2.gz SWSUHBBWVUFAQU-GOTSBHOMSA-N 1 2 443.894 4.548 50 0 IJAALO COc1cc(/C=C2/c3ccc(Cl)cc3N(C[NH+]3CCCCC3)C2=O)cc(OC)c1OC ZINC000009420040 569532585 /nfs/dbraw/zinc/53/25/85/569532585.db2.gz ZUWYNBOYJLGENK-ODLFYWEKSA-N 1 2 442.943 4.696 50 0 IJAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccncc1 ZINC000009463148 569537333 /nfs/dbraw/zinc/53/73/33/569537333.db2.gz FWYMMNDRTOANLJ-FCHUYYIVSA-N 1 2 431.858 4.678 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)NCc1ccccc1Cl ZINC000009517736 569543743 /nfs/dbraw/zinc/54/37/43/569543743.db2.gz AZTYZBLIZWHIMB-UHFFFAOYSA-N 1 2 444.347 4.531 50 0 IJAALO CCNc1cc(C)[nH+]c(Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1 ZINC000009573293 569547831 /nfs/dbraw/zinc/54/78/31/569547831.db2.gz XBKQCQZFOTXBED-UHFFFAOYSA-N 1 2 426.318 4.975 50 0 IJAALO COc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)Nc2ccccc2OC)cc1 ZINC000033298652 569587519 /nfs/dbraw/zinc/58/75/19/569587519.db2.gz KPQGSKYUYGTWOR-UHFFFAOYSA-N 1 2 433.533 4.985 50 0 IJAALO Clc1ccc(-c2csc3ncnc(NCc4ccc(N5CCOCC5)[nH+]c4)c23)cc1 ZINC000009498542 132232311 /nfs/dbraw/zinc/23/23/11/132232311.db2.gz OWMPJZAZMZBFLL-UHFFFAOYSA-N 1 2 437.956 4.855 50 0 IJAALO Cc1cccc(-n2ncc3c2nc[nH+]c3N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000001259875 132240935 /nfs/dbraw/zinc/24/09/35/132240935.db2.gz VWRZSJWNSRDQQY-UHFFFAOYSA-N 1 2 439.350 4.757 50 0 IJAALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(C)c3)CC2)cc1 ZINC000006838811 132279544 /nfs/dbraw/zinc/27/95/44/132279544.db2.gz RIWZPZOPBGJYPF-UHFFFAOYSA-N 1 2 428.580 4.517 50 0 IJAALO Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc12 ZINC000009229094 132310161 /nfs/dbraw/zinc/31/01/61/132310161.db2.gz FUVGHDDERZDCRW-UHFFFAOYSA-N 1 2 442.538 4.803 50 0 IJAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12 ZINC000009598428 132322882 /nfs/dbraw/zinc/32/28/82/132322882.db2.gz BEYXWVAOMKNFQW-QZTJIDSGSA-N 1 2 448.567 4.654 50 0 IJAALO CC(C)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000020467744 519837184 /nfs/dbraw/zinc/83/71/84/519837184.db2.gz OCPHHNNURCLRPL-UHFFFAOYSA-N 1 2 448.592 4.595 50 0 IJAALO CC(C)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000020467744 519837185 /nfs/dbraw/zinc/83/71/85/519837185.db2.gz OCPHHNNURCLRPL-UHFFFAOYSA-N 1 2 448.592 4.595 50 0 IJAALO CCOC(=O)c1cc(C(C)C)sc1NC(=O)C[N@H+](C)CCOc1ccc(Cl)cc1 ZINC000012635057 521428758 /nfs/dbraw/zinc/42/87/58/521428758.db2.gz IALJQMKSLOBGIN-UHFFFAOYSA-N 1 2 438.977 4.651 50 0 IJAALO CCOC(=O)c1cc(C(C)C)sc1NC(=O)C[N@@H+](C)CCOc1ccc(Cl)cc1 ZINC000012635057 521428766 /nfs/dbraw/zinc/42/87/66/521428766.db2.gz IALJQMKSLOBGIN-UHFFFAOYSA-N 1 2 438.977 4.651 50 0 IJAALO CCN1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=S)Nc2cccc(Cl)c2C)CC1 ZINC000022785117 521692453 /nfs/dbraw/zinc/69/24/53/521692453.db2.gz KDQPKRGRBQSAQF-OXQOHEQNSA-N 1 2 437.078 4.764 50 0 IJAALO CCc1cccc(NC(=O)C2CCN(c3cc(C)c4cc(NC(C)=O)ccc4[nH+]3)CC2)c1 ZINC000021704195 521748638 /nfs/dbraw/zinc/74/86/38/521748638.db2.gz IKLLTJHORHVPFU-UHFFFAOYSA-N 1 2 430.552 4.919 50 0 IJAALO COc1cc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc3c(c2)OCO3)cc(OC)c1O ZINC000035615966 521906372 /nfs/dbraw/zinc/90/63/72/521906372.db2.gz MTBQYNUZRWUJTC-UHFFFAOYSA-N 1 2 439.855 4.850 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1cccc(C)c1C)CC2 ZINC000012873278 523043979 /nfs/dbraw/zinc/04/39/79/523043979.db2.gz ZGTDHYHAHQTVSW-VWLOTQADSA-N 1 2 436.577 4.968 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1cccc(C)c1C)CC2 ZINC000012873278 523043991 /nfs/dbraw/zinc/04/39/91/523043991.db2.gz ZGTDHYHAHQTVSW-VWLOTQADSA-N 1 2 436.577 4.968 50 0 IJAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)CC3CCCC3)C2)cc1 ZINC000012451691 523480868 /nfs/dbraw/zinc/48/08/68/523480868.db2.gz VJVVPVXFEHAXMN-QFIPXVFZSA-N 1 2 425.573 4.504 50 0 IJAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)CC3CCCC3)C2)cc1 ZINC000012451691 523480879 /nfs/dbraw/zinc/48/08/79/523480879.db2.gz VJVVPVXFEHAXMN-QFIPXVFZSA-N 1 2 425.573 4.504 50 0 IJAALO C[NH+]1CCN(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2N)CC1 ZINC000020814115 523886026 /nfs/dbraw/zinc/88/60/26/523886026.db2.gz CZHJCSZNMWMCFJ-UHFFFAOYSA-N 1 2 428.561 4.600 50 0 IJAALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccccc3Cl)CC2)cc1 ZINC000035888015 523887362 /nfs/dbraw/zinc/88/73/62/523887362.db2.gz NXLVBSRTNIIDFC-UHFFFAOYSA-N 1 2 448.998 4.862 50 0 IJAALO COc1ccc(CC(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc1OC ZINC000032960819 523908638 /nfs/dbraw/zinc/90/86/38/523908638.db2.gz BWGNFRITESJZFD-UHFFFAOYSA-N 1 2 429.520 4.557 50 0 IJAALO COCCNC(=O)c1cccc(CSc2nc(N3CCCC[C@H]3C)cc(C(C)C)[nH+]2)c1 ZINC000036029274 523927041 /nfs/dbraw/zinc/92/70/41/523927041.db2.gz NOAZNALGFSTMHN-GOSISDBHSA-N 1 2 442.629 4.647 50 0 IJAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020647937 524025531 /nfs/dbraw/zinc/02/55/31/524025531.db2.gz SWFYXSGFPPOEFB-AYPBNUJASA-N 1 2 440.927 4.916 50 0 IJAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000020647937 524025533 /nfs/dbraw/zinc/02/55/33/524025533.db2.gz SWFYXSGFPPOEFB-AYPBNUJASA-N 1 2 440.927 4.916 50 0 IJAALO COc1ccc(C[N@@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cc1O ZINC000012209635 524026516 /nfs/dbraw/zinc/02/65/16/524026516.db2.gz UZKGTIIREKVNHU-NRFANRHFSA-N 1 2 433.508 4.581 50 0 IJAALO COc1ccc(C[N@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cc1O ZINC000012209635 524026518 /nfs/dbraw/zinc/02/65/18/524026518.db2.gz UZKGTIIREKVNHU-NRFANRHFSA-N 1 2 433.508 4.581 50 0 IJAALO CCc1ccc([C@H]([NH2+]Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c2cccc(F)c2)cc1 ZINC000012622403 524051883 /nfs/dbraw/zinc/05/18/83/524051883.db2.gz WHAOGNNCWVRECX-VWLOTQADSA-N 1 2 447.510 4.521 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@@H+]4CCCC[C@@H]4CCN4CCCC4=O)n3)CCCC2)cc1 ZINC000012705338 524227512 /nfs/dbraw/zinc/22/75/12/524227512.db2.gz KHKHWAVSKIKADM-JOCHJYFZSA-N 1 2 436.600 4.605 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@H+]4CCCC[C@@H]4CCN4CCCC4=O)n3)CCCC2)cc1 ZINC000012705338 524227523 /nfs/dbraw/zinc/22/75/23/524227523.db2.gz KHKHWAVSKIKADM-JOCHJYFZSA-N 1 2 436.600 4.605 50 0 IJAALO COc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)[nH+]3)cc2)c(C)c1 ZINC000035598140 524579487 /nfs/dbraw/zinc/57/94/87/524579487.db2.gz HGTMKCUTTHVNFB-UHFFFAOYSA-N 1 2 429.484 4.675 50 0 IJAALO Cc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCc3ccco3)o2)[nH+]1 ZINC000036038929 525025563 /nfs/dbraw/zinc/02/55/63/525025563.db2.gz IDZVNJZTRXKQEF-UHFFFAOYSA-N 1 2 440.569 4.962 50 0 IJAALO Cc1ccccc1C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(Cl)cc2)CC1 ZINC000035768973 525047742 /nfs/dbraw/zinc/04/77/42/525047742.db2.gz ILCWTWUYAYVNQI-UHFFFAOYSA-N 1 2 434.971 4.608 50 0 IJAALO C[C@@H](NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012589776 525335690 /nfs/dbraw/zinc/33/56/90/525335690.db2.gz JHKJFGSTHGZPJD-IQGLISFBSA-N 1 2 437.499 4.818 50 0 IJAALO COc1ccc([C@H](C2Sc3ncnn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000022609420 525380652 /nfs/dbraw/zinc/38/06/52/525380652.db2.gz DEZMOXDFNQNIBK-OAQYLSRUSA-N 1 2 434.565 4.549 50 0 IJAALO Cc1ccc(-c2cc(C(=O)Nc3nc4c(s3)C[N@H+](C)CC4)c3cnn(C(C)C)c3n2)cc1 ZINC000022086396 525728500 /nfs/dbraw/zinc/72/85/00/525728500.db2.gz OFRXUDYAZIBFAW-UHFFFAOYSA-N 1 2 446.580 4.684 50 0 IJAALO Cc1ccc(-c2cc(C(=O)Nc3nc4c(s3)C[N@@H+](C)CC4)c3cnn(C(C)C)c3n2)cc1 ZINC000022086396 525728514 /nfs/dbraw/zinc/72/85/14/525728514.db2.gz OFRXUDYAZIBFAW-UHFFFAOYSA-N 1 2 446.580 4.684 50 0 IJAALO O=c1[nH]c(C[NH+]2CCCCCCC2)nc2c(Br)cc(Br)cc12 ZINC000021763228 526377155 /nfs/dbraw/zinc/37/71/55/526377155.db2.gz VOTKGNKTPPHPJO-UHFFFAOYSA-N 1 2 429.156 4.627 50 0 IJAALO O=C(NCCc1ccccn1)C1CCN(c2[nH+]c3ccccc3n2C2CCCCC2)CC1 ZINC000034906575 526431785 /nfs/dbraw/zinc/43/17/85/526431785.db2.gz UHNFJFCBAIYYJW-UHFFFAOYSA-N 1 2 431.584 4.512 50 0 IJAALO O=C(c1c[nH]c2ccccc21)[C@H]([NH2+][C@@H](CN1CCOCC1)c1ccccc1)c1ccccc1 ZINC000022913338 526581556 /nfs/dbraw/zinc/58/15/56/526581556.db2.gz UCGRXRYZBQJUJN-RRPNLBNLSA-N 1 2 439.559 4.755 50 0 IJAALO Cc1nc(N2CCN(C(=O)CCC3CCCC3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000035887966 526728993 /nfs/dbraw/zinc/72/89/93/526728993.db2.gz VZOWWCLIJXPTOL-UHFFFAOYSA-N 1 2 441.019 4.957 50 0 IJAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)o1 ZINC000020954694 526844789 /nfs/dbraw/zinc/84/47/89/526844789.db2.gz LLWOEVGRWFUAOJ-SFHVURJKSA-N 1 2 436.537 4.943 50 0 IJAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)o1 ZINC000020954694 526844794 /nfs/dbraw/zinc/84/47/94/526844794.db2.gz LLWOEVGRWFUAOJ-SFHVURJKSA-N 1 2 436.537 4.943 50 0 IJAALO O=C(Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)C1CCCC1 ZINC000020942258 527095048 /nfs/dbraw/zinc/09/50/48/527095048.db2.gz XCHHVXPXBLLTCF-UHFFFAOYSA-N 1 2 431.536 4.520 50 0 IJAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1 ZINC000021357418 527114370 /nfs/dbraw/zinc/11/43/70/527114370.db2.gz DAKZGDITZXWTII-UHFFFAOYSA-N 1 2 425.941 4.813 50 0 IJAALO O=S(=O)(Cc1cccc(Cl)c1)NC[C@@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767577 527193768 /nfs/dbraw/zinc/19/37/68/527193768.db2.gz DEFZDPKWRHYCMN-QFIPXVFZSA-N 1 2 447.025 4.621 50 0 IJAALO O=S(=O)(Cc1cccc(Cl)c1)NC[C@@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767577 527193772 /nfs/dbraw/zinc/19/37/72/527193772.db2.gz DEFZDPKWRHYCMN-QFIPXVFZSA-N 1 2 447.025 4.621 50 0 IJAALO O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000012627260 527462825 /nfs/dbraw/zinc/46/28/25/527462825.db2.gz YRROFQBRFHGOSI-NTEUORMPSA-N 1 2 426.373 4.684 50 0 IJAALO CCOC(=O)c1c[nH+]c2cc(C(F)(F)F)ccc2c1N1CCN(c2ccc(F)cc2)CC1 ZINC000013828547 535713412 /nfs/dbraw/zinc/71/34/12/535713412.db2.gz NHRKZLXSBKJFKS-UHFFFAOYSA-N 1 2 447.432 4.896 50 0 IJAALO CC(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000001078339 555625302 /nfs/dbraw/zinc/62/53/02/555625302.db2.gz PUXSCKGHYPDZGP-XMMPIXPASA-N 1 2 437.503 4.922 50 0 IJAALO O=S(=O)(Nc1ccc2c(c1)[nH+]cn2-c1ccccc1)c1ccc(Br)cc1 ZINC000001128309 555642618 /nfs/dbraw/zinc/64/26/18/555642618.db2.gz LXOLMYVNSVTFRM-UHFFFAOYSA-N 1 2 428.311 4.589 50 0 IJAALO CCCCC(=O)N1CC[NH+](C[C@@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000034915477 555930328 /nfs/dbraw/zinc/93/03/28/555930328.db2.gz OGYSXHSDDUYTOL-XMMPIXPASA-N 1 2 445.003 4.941 50 0 IJAALO O=C1C2=C(C=Cc3ccccc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000008438086 556174259 /nfs/dbraw/zinc/17/42/59/556174259.db2.gz JZODCCJOWSBIEW-HAJZJEPZSA-N 1 2 427.891 4.788 50 0 IJAALO COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)ccc1O ZINC000009289572 556273775 /nfs/dbraw/zinc/27/37/75/556273775.db2.gz XUFCVZYUDZINAQ-DEOSSOPVSA-N 1 2 440.503 4.987 50 0 IJAALO CC[N@H+](CCCNc1nc2ccccc2c2nc(-c3cccnc3)nn21)c1cccc(C)c1 ZINC000009831080 556312314 /nfs/dbraw/zinc/31/23/14/556312314.db2.gz QHTFIPSALOVMPO-UHFFFAOYSA-N 1 2 437.551 4.976 50 0 IJAALO CC[N@@H+](CCCNc1nc2ccccc2c2nc(-c3cccnc3)nn21)c1cccc(C)c1 ZINC000009831080 556312316 /nfs/dbraw/zinc/31/23/16/556312316.db2.gz QHTFIPSALOVMPO-UHFFFAOYSA-N 1 2 437.551 4.976 50 0 IJAALO COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)c(OC)c1 ZINC000013811178 556312596 /nfs/dbraw/zinc/31/25/96/556312596.db2.gz CYKXNCPBWSKQBA-DHIUTWEWSA-N 1 2 444.516 4.570 50 0 IJAALO Cc1[nH+]c2ccccn2c1CN(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1 ZINC000011935820 556378398 /nfs/dbraw/zinc/37/83/98/556378398.db2.gz JSJBOPYPXQAJMG-UHFFFAOYSA-N 1 2 428.467 4.786 50 0 IJAALO Cc1sc2[nH]c(C[N@@H+](C)Cc3ccc4c(c3)OCO4)nc(=O)c2c1-c1ccc(C)cc1 ZINC000013112973 556466216 /nfs/dbraw/zinc/46/62/16/556466216.db2.gz MOKFTGKLOCCULP-UHFFFAOYSA-N 1 2 433.533 4.629 50 0 IJAALO Cc1sc2[nH]c(C[N@H+](C)Cc3ccc4c(c3)OCO4)nc(=O)c2c1-c1ccc(C)cc1 ZINC000013112973 556466218 /nfs/dbraw/zinc/46/62/18/556466218.db2.gz MOKFTGKLOCCULP-UHFFFAOYSA-N 1 2 433.533 4.629 50 0 IJAALO O=C(Cc1cn2ccccc2[nH+]1)N[C@H](c1ccccc1)c1ccc2[nH]c(C(F)(F)F)nc2c1 ZINC000029955850 556487342 /nfs/dbraw/zinc/48/73/42/556487342.db2.gz ZYYJNZQQLIYCIH-JOCHJYFZSA-N 1 2 449.436 4.678 50 0 IJAALO O=C(Cc1cn2ccccc2[nH+]1)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 ZINC000029955850 556487345 /nfs/dbraw/zinc/48/73/45/556487345.db2.gz ZYYJNZQQLIYCIH-JOCHJYFZSA-N 1 2 449.436 4.678 50 0 IJAALO C[N@H+](CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O)C(c1ccccc1)c1ccccc1 ZINC000032899407 556530726 /nfs/dbraw/zinc/53/07/26/556530726.db2.gz KZDBSKYEORNSJX-NDEPHWFRSA-N 1 2 439.559 4.621 50 0 IJAALO C[N@@H+](CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O)C(c1ccccc1)c1ccccc1 ZINC000032899407 556530729 /nfs/dbraw/zinc/53/07/29/556530729.db2.gz KZDBSKYEORNSJX-NDEPHWFRSA-N 1 2 439.559 4.621 50 0 IJAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(Cl)c1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671137 556542297 /nfs/dbraw/zinc/54/22/97/556542297.db2.gz MYKBFNPYSCKSCN-QFIPXVFZSA-N 1 2 447.922 4.895 50 0 IJAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccccc1C(=O)c1ccc(Cl)cc1 ZINC000032905570 556548906 /nfs/dbraw/zinc/54/89/06/556548906.db2.gz FUKHKVXZKLUAJP-UHFFFAOYSA-N 1 2 429.907 4.746 50 0 IJAALO COc1cc(Nc2ncc3c(n2)CC[N@@H+](Cc2ccc(OC(C)C)cc2)C3)cc(OC)c1 ZINC000015779023 556551126 /nfs/dbraw/zinc/55/11/26/556551126.db2.gz FUIBBPAPGFCJII-UHFFFAOYSA-N 1 2 434.540 4.583 50 0 IJAALO COc1cc(Nc2ncc3c(n2)CC[N@H+](Cc2ccc(OC(C)C)cc2)C3)cc(OC)c1 ZINC000015779023 556551129 /nfs/dbraw/zinc/55/11/29/556551129.db2.gz FUIBBPAPGFCJII-UHFFFAOYSA-N 1 2 434.540 4.583 50 0 IJAALO O=C(Nc1ccc(Br)cc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016345944 556601378 /nfs/dbraw/zinc/60/13/78/556601378.db2.gz MMPQIBUCTVRXFI-QPJJXVBHSA-N 1 2 434.765 4.965 50 0 IJAALO C[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000248027730 556657512 /nfs/dbraw/zinc/65/75/12/556657512.db2.gz SOMIDSIHUPUOAD-AEFFLSMTSA-N 1 2 433.257 4.541 50 0 IJAALO C[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000248027730 556657517 /nfs/dbraw/zinc/65/75/17/556657517.db2.gz SOMIDSIHUPUOAD-AEFFLSMTSA-N 1 2 433.257 4.541 50 0 IJAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000049694340 556707543 /nfs/dbraw/zinc/70/75/43/556707543.db2.gz WKXLGUFCTCLKMT-UHFFFAOYSA-N 1 2 438.531 4.769 50 0 IJAALO COc1cccc(-c2nc(C[NH+]3CCN(c4ccccc4Cl)CC3)c(C)o2)c1OC ZINC000055153825 556736194 /nfs/dbraw/zinc/73/61/94/556736194.db2.gz QHZOYTAGBGRBGC-UHFFFAOYSA-N 1 2 427.932 4.643 50 0 IJAALO CCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)Nc2ccccc2-c2ccccc2)CC1 ZINC000058448478 556789254 /nfs/dbraw/zinc/78/92/54/556789254.db2.gz RPGHBXFCZCAHEA-OAQYLSRUSA-N 1 2 429.564 4.902 50 0 IJAALO COc1ccc(C)cc1NC(=O)N1CCN(c2cc(C)[nH+]c(Nc3ccc(C)cc3)n2)CC1 ZINC000065364776 556835606 /nfs/dbraw/zinc/83/56/06/556835606.db2.gz HJKCGNSWCMSGHI-UHFFFAOYSA-N 1 2 446.555 4.508 50 0 IJAALO COC(=O)C[C@H]([NH2+][C@H]1c2ccccc2C(=O)N1[C@@H](C)c1ccccc1)c1cccc(F)c1 ZINC000019808927 556918619 /nfs/dbraw/zinc/91/86/19/556918619.db2.gz NXBINCCJBLFLIN-DQXHVOOISA-N 1 2 432.495 4.935 50 0 IJAALO c1ccc(-c2nc3sc4c(ncnc4NCC[NH+]4CCOCC4)c3c3c2CCCC3)cc1 ZINC000019940189 556953591 /nfs/dbraw/zinc/95/35/91/556953591.db2.gz MPKBFKCNOXLRJW-UHFFFAOYSA-N 1 2 445.592 4.529 50 0 IJAALO CC1(C)[C@@]2(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC[C@]1(C)C(=O)C2 ZINC000020256137 557003767 /nfs/dbraw/zinc/00/37/67/557003767.db2.gz AMVZYPJVGACDLQ-IZLXSDGUSA-N 1 2 430.592 4.706 50 0 IJAALO CCCCc1ccc(NC(=O)C[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1 ZINC000020421495 557015091 /nfs/dbraw/zinc/01/50/91/557015091.db2.gz LKZALYJYDXTEFW-UHFFFAOYSA-N 1 2 434.506 4.512 50 0 IJAALO Fc1ccc([C@H](CNc2ncnc3sc4c(c32)CCCCC4)[NH+]2CCOCC2)cc1 ZINC000021742370 557026153 /nfs/dbraw/zinc/02/61/53/557026153.db2.gz JZBDKFXXHTXLPE-IBGZPJMESA-N 1 2 426.561 4.585 50 0 IJAALO Cc1cccc(-n2cc(C[NH+]3CCN(C(=O)c4ccco4)CC3)c(-c3cccc(F)c3)n2)c1 ZINC000023338749 557085161 /nfs/dbraw/zinc/08/51/61/557085161.db2.gz JHKNBUGGXWGMDD-UHFFFAOYSA-N 1 2 444.510 4.538 50 0 IJAALO Cc1ccc(NC(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)cc1C ZINC000033318590 557100118 /nfs/dbraw/zinc/10/01/18/557100118.db2.gz OLSDHDZUARXSCJ-UHFFFAOYSA-N 1 2 432.528 4.626 50 0 IJAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)[nH+]c(C)n1 ZINC000033324512 557106341 /nfs/dbraw/zinc/10/63/41/557106341.db2.gz WCCOMSATYJVYRD-UHFFFAOYSA-N 1 2 445.976 4.829 50 0 IJAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)nc(C)[nH+]1 ZINC000033324512 557106342 /nfs/dbraw/zinc/10/63/42/557106342.db2.gz WCCOMSATYJVYRD-UHFFFAOYSA-N 1 2 445.976 4.829 50 0 IJAALO CCc1cccc(NC(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)c1 ZINC000033326732 557108602 /nfs/dbraw/zinc/10/86/02/557108602.db2.gz WGKRLAIQBGGEOD-UHFFFAOYSA-N 1 2 432.528 4.572 50 0 IJAALO O=C(c1ccccc1SCc1cn2ccccc2[nH+]1)N1CCN(c2ccccc2)CC1 ZINC000023882586 557123601 /nfs/dbraw/zinc/12/36/01/557123601.db2.gz LNZGWQUHFLVTEP-UHFFFAOYSA-N 1 2 428.561 4.589 50 0 IJAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1nc(C(C)(C)C)no1 ZINC000023945904 557126956 /nfs/dbraw/zinc/12/69/56/557126956.db2.gz DVVCLEQCPIEMEH-QGZVFWFLSA-N 1 2 440.617 4.846 50 0 IJAALO COc1ccccc1C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)Cc1cccs1 ZINC000024816727 557168698 /nfs/dbraw/zinc/16/86/98/557168698.db2.gz KIZGPOVSDSXNFL-SFHVURJKSA-N 1 2 449.576 4.523 50 0 IJAALO COc1ccccc1C[N@@H+](CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)Cc1cccs1 ZINC000024816727 557168699 /nfs/dbraw/zinc/16/86/99/557168699.db2.gz KIZGPOVSDSXNFL-SFHVURJKSA-N 1 2 449.576 4.523 50 0 IJAALO O[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)Cn1c[nH+]c2cc(F)c(F)cc21 ZINC000025256997 557201392 /nfs/dbraw/zinc/20/13/92/557201392.db2.gz NVXFZUQCZKHRRF-SFHVURJKSA-N 1 2 430.401 4.760 50 0 IJAALO Cc1ccc([C@@H](c2ccccc2C)[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000072260008 557232507 /nfs/dbraw/zinc/23/25/07/557232507.db2.gz KABCTMMCQAWYKB-SANMLTNESA-N 1 2 434.605 4.708 50 0 IJAALO COc1cccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCOCC2)c1 ZINC000020192444 563023959 /nfs/dbraw/zinc/02/39/59/563023959.db2.gz MRBWHVUGBKVYDH-NRFANRHFSA-N 1 2 426.538 4.640 50 0 IJAALO COC(=O)c1ccc(C)c(N(Cc2[nH]c[nH+]c2C)C(=O)c2csc(-c3ccccc3)n2)c1 ZINC000084185489 568795845 /nfs/dbraw/zinc/79/58/45/568795845.db2.gz PAJWGXIDELTTEK-UHFFFAOYSA-N 1 2 446.532 4.784 50 0 IJAALO CCCCOc1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OC ZINC000016262005 568875123 /nfs/dbraw/zinc/87/51/23/568875123.db2.gz LLQSWAIPUZIVPG-OAQYLSRUSA-N 1 2 427.932 4.780 50 0 IJAALO CCCOc1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OCC ZINC000016262201 568875128 /nfs/dbraw/zinc/87/51/28/568875128.db2.gz JRDSGXNEKADCSJ-OAQYLSRUSA-N 1 2 427.932 4.780 50 0 IJAALO COc1ccc(-c2nn(C[NH+]3CCC(Cc4ccccc4)CC3)c(=S)o2)cc1OC ZINC000089464864 568925965 /nfs/dbraw/zinc/92/59/65/568925965.db2.gz RAMKRDFBXGEGDQ-UHFFFAOYSA-N 1 2 425.554 4.802 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[N@@H+]1CCC[C@@H](C)C1)S2 ZINC000016690034 568938502 /nfs/dbraw/zinc/93/85/02/568938502.db2.gz RPKHDHKQRPZVIK-WBMJQRKESA-N 1 2 435.391 4.643 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[N@H+]1CCC[C@@H](C)C1)S2 ZINC000016690034 568938505 /nfs/dbraw/zinc/93/85/05/568938505.db2.gz RPKHDHKQRPZVIK-WBMJQRKESA-N 1 2 435.391 4.643 50 0 IJAALO COc1ccccc1C[N@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NC(C)C)co1 ZINC000036072577 568946242 /nfs/dbraw/zinc/94/62/42/568946242.db2.gz NCLICHSEEFKFOK-UHFFFAOYSA-N 1 2 446.551 4.548 50 0 IJAALO COc1ccccc1C[N@@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NC(C)C)co1 ZINC000036072577 568946243 /nfs/dbraw/zinc/94/62/43/568946243.db2.gz NCLICHSEEFKFOK-UHFFFAOYSA-N 1 2 446.551 4.548 50 0 IJAALO CC[C@@H](C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000036310539 568996647 /nfs/dbraw/zinc/99/66/47/568996647.db2.gz MGMMLSPSSCTJSE-HYBUGGRVSA-N 1 2 442.648 4.681 50 0 IJAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N[C@@H](c1cccs1)c1ccccc1 ZINC000036379649 569091838 /nfs/dbraw/zinc/09/18/38/569091838.db2.gz BZGCKIVKAUHLJM-CJFMBICVSA-N 1 2 434.561 4.562 50 0 IJAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2)N[C@@H](c1cccs1)c1ccccc1 ZINC000036379649 569091840 /nfs/dbraw/zinc/09/18/40/569091840.db2.gz BZGCKIVKAUHLJM-CJFMBICVSA-N 1 2 434.561 4.562 50 0 IJAALO COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccccc1OC)N1NC=NC1=[NH+]2 ZINC000000638209 569185407 /nfs/dbraw/zinc/18/54/07/569185407.db2.gz VAIPNOUCMFOSDK-RPBOFIJWSA-N 1 2 438.487 4.508 50 0 IJAALO Cc1ccc(C(=O)N(Cc2[nH]cc[nH+]2)c2cccc(F)c2)cc1NC(=O)c1ccccc1 ZINC000078996381 569321732 /nfs/dbraw/zinc/32/17/32/569321732.db2.gz PWOJPKNUXFILFE-UHFFFAOYSA-N 1 2 428.467 4.957 50 0 IJAALO Cc1[nH]c2ccc(Oc3ccccc3)cc2c(=O)c1C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000019793251 569329447 /nfs/dbraw/zinc/32/94/47/569329447.db2.gz VMCFLPDWMBNHPX-UHFFFAOYSA-N 1 2 439.559 4.947 50 0 IJAALO CC(C)Oc1ccc(CNc2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)cc1 ZINC000095471174 569371893 /nfs/dbraw/zinc/37/18/93/569371893.db2.gz SCRSVUTXKQPRHP-UHFFFAOYSA-N 1 2 439.943 4.760 50 0 IJAALO CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2ccc[nH+]c2N2CCCCC2)S1 ZINC000096116937 569383997 /nfs/dbraw/zinc/38/39/97/569383997.db2.gz RMSMDNHMMCJBEC-QFBILLFUSA-N 1 2 441.601 4.578 50 0 IJAALO CC[C@H](C)c1nc(N2CCN(C(=O)NC(C)C)CC2)c(Cc2cc(C)ccc2C)c(C)[nH+]1 ZINC000096316786 569392820 /nfs/dbraw/zinc/39/28/20/569392820.db2.gz GUYSVJDGVIFTDA-IBGZPJMESA-N 1 2 437.632 4.746 50 0 IJAALO CC[C@H](C)c1nc(N2CCN(C(=O)C3CCC3)CC2)c(Cc2cc(C)ccc2C)c(C)[nH+]1 ZINC000096316959 569393023 /nfs/dbraw/zinc/39/30/23/569393023.db2.gz CIFFNTQLRCOLKA-IBGZPJMESA-N 1 2 434.628 4.955 50 0 IJAALO CC[C@H](C)c1nc(N2CCN(C(=O)NC(C)(C)C)CC2)c(Cc2ccc(C)cc2)c(C)[nH+]1 ZINC000096317280 569393201 /nfs/dbraw/zinc/39/32/01/569393201.db2.gz OQDAUBURWUSRMU-IBGZPJMESA-N 1 2 437.632 4.828 50 0 IJAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317360 569393357 /nfs/dbraw/zinc/39/33/57/569393357.db2.gz WRIASMAARYFNPB-UHFFFAOYSA-N 1 2 444.982 4.740 50 0 IJAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1cc(C)ccc1C ZINC000096317394 569393413 /nfs/dbraw/zinc/39/34/13/569393413.db2.gz QVIXLDNCOKJABM-UHFFFAOYSA-N 1 2 449.643 4.754 50 0 IJAALO O=c1cc(C[NH+]2CCN(c3ccccc3)CC2)occ1OCc1ccc(C(F)(F)F)cc1 ZINC000056949975 569428484 /nfs/dbraw/zinc/42/84/84/569428484.db2.gz XQOVSLPSPKWWKG-UHFFFAOYSA-N 1 2 444.453 4.560 50 0 IJAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3n[nH]c(-c4cccs4)n3)c2c1C ZINC000003425374 569450568 /nfs/dbraw/zinc/45/05/68/569450568.db2.gz VBDPNDNKSZNUBR-UHFFFAOYSA-N 1 2 428.612 4.902 50 0 IJAALO Cc1sc2nc(C[NH+]3CCCC3)nc(Sc3nc(-c4cccs4)n[nH]3)c2c1C ZINC000003425374 569450569 /nfs/dbraw/zinc/45/05/69/569450569.db2.gz VBDPNDNKSZNUBR-UHFFFAOYSA-N 1 2 428.612 4.902 50 0 IJAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(N2CCCCCC2)cc1 ZINC000008161765 569462437 /nfs/dbraw/zinc/46/24/37/569462437.db2.gz HDSOTLYQLNCOAO-JOCHJYFZSA-N 1 2 427.614 4.748 50 0 IJAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(N2CCCCCC2)cc1 ZINC000008161765 569462438 /nfs/dbraw/zinc/46/24/38/569462438.db2.gz HDSOTLYQLNCOAO-JOCHJYFZSA-N 1 2 427.614 4.748 50 0 IJAALO COc1ccc(-c2cc(C(=O)N3CCC(Cn4c[nH+]c5cc(C)c(C)cc54)CC3)no2)cc1 ZINC000038488448 569463064 /nfs/dbraw/zinc/46/30/64/569463064.db2.gz KWZUNONUYIKGCU-UHFFFAOYSA-N 1 2 444.535 4.869 50 0 IJAALO C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009466652 569538262 /nfs/dbraw/zinc/53/82/62/569538262.db2.gz YVKMFQUJDCRRBV-GFCCVEGCSA-N 1 2 429.851 4.584 50 0 IJAALO C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009467304 569538412 /nfs/dbraw/zinc/53/84/12/569538412.db2.gz NCNWXFPRGIJCJZ-NBGIEHNGSA-N 1 2 438.531 4.611 50 0 IJAALO CCN(C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C1=CCCCC1 ZINC000009644007 569555979 /nfs/dbraw/zinc/55/59/79/569555979.db2.gz ATKLVZUWOWCCMM-MRXNPFEDSA-N 1 2 448.036 4.942 50 0 IJAALO O=C(COc1ccc2ccccc2c1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000009952045 569574562 /nfs/dbraw/zinc/57/45/62/569574562.db2.gz MMPWJDAAUIWXQA-UHFFFAOYSA-N 1 2 429.545 4.872 50 0 IJAALO O=C(COc1ccc2ccccc2c1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000009952045 569574563 /nfs/dbraw/zinc/57/45/63/569574563.db2.gz MMPWJDAAUIWXQA-UHFFFAOYSA-N 1 2 429.545 4.872 50 0 IJAALO CCOc1ccc([C@H](C2Sc3nc(CC)nn3C2=O)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000012341922 121088662 /nfs/dbraw/zinc/08/86/62/121088662.db2.gz RMHHBDHGXGJPII-OAQYLSRUSA-N 1 2 434.565 4.605 50 0 IJAALO CCOc1ccc([C@H](C2Sc3nc(CC)nn3C2=O)[N@H+]2CCc3ccccc3C2)cc1 ZINC000012341922 121088665 /nfs/dbraw/zinc/08/86/65/121088665.db2.gz RMHHBDHGXGJPII-OAQYLSRUSA-N 1 2 434.565 4.605 50 0 IJAALO CCCCOc1ccc(C[NH+]2CCN(CC(=O)NC3CCC(C(C)(C)C)CC3)CC2)cc1 ZINC000022751997 520876074 /nfs/dbraw/zinc/87/60/74/520876074.db2.gz QQXKCXGATGADRQ-UHFFFAOYSA-N 1 2 443.676 4.704 50 0 IJAALO CCOc1ccc(C(=O)CCC(=O)Nc2nc(C[NH+]3C[C@@H](C)C[C@H](C)C3)cs2)cc1 ZINC000022293833 520885752 /nfs/dbraw/zinc/88/57/52/520885752.db2.gz JEOPSVRQWKSYSC-IRXDYDNUSA-N 1 2 429.586 4.621 50 0 IJAALO CCC[C@H](C(=O)OCC)[N@@H+](CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)CC(C)C ZINC000035844950 520991560 /nfs/dbraw/zinc/99/15/60/520991560.db2.gz ZHINIGKGIQUHKB-HSZRJFAPSA-N 1 2 446.563 4.637 50 0 IJAALO CCC[C@H](C(=O)OCC)[N@H+](CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)CC(C)C ZINC000035844950 520991570 /nfs/dbraw/zinc/99/15/70/520991570.db2.gz ZHINIGKGIQUHKB-HSZRJFAPSA-N 1 2 446.563 4.637 50 0 IJAALO CCCN(C)c1cc(CC)[nH+]c(SCc2ccc(C(=O)NCc3ccncc3)cc2)n1 ZINC000036028404 521516422 /nfs/dbraw/zinc/51/64/22/521516422.db2.gz HMZCDPIFCLAVCZ-UHFFFAOYSA-N 1 2 435.597 4.503 50 0 IJAALO CCCn1c(C[NH+]2CCN(c3ccccc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21 ZINC000020622178 521629069 /nfs/dbraw/zinc/62/90/69/521629069.db2.gz PWVMIELJQWCNRY-UHFFFAOYSA-N 1 2 443.551 4.614 50 0 IJAALO CCN1CC[NH+]([C@H](c2cccs2)[C@H](C)NC(=S)Nc2cccc(Cl)c2C)CC1 ZINC000022785133 521695607 /nfs/dbraw/zinc/69/56/07/521695607.db2.gz KDQPKRGRBQSAQF-JXFKEZNVSA-N 1 2 437.078 4.764 50 0 IJAALO CCN1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=S)Nc2cccc(Cl)c2C)CC1 ZINC000022785122 521695753 /nfs/dbraw/zinc/69/57/53/521695753.db2.gz KDQPKRGRBQSAQF-UZLBHIALSA-N 1 2 437.078 4.764 50 0 IJAALO CCc1[nH+]c(C)nc(N2CCCN(C(=O)CCc3ccccc3)CC2)c1Cc1ccccc1 ZINC000035769279 522242074 /nfs/dbraw/zinc/24/20/74/522242074.db2.gz ABGCZMVXCVWUIG-UHFFFAOYSA-N 1 2 442.607 4.610 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042930 523049035 /nfs/dbraw/zinc/04/90/35/523049035.db2.gz GOMBNLNWBWBRCS-DWXRJYCRSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042930 523049047 /nfs/dbraw/zinc/04/90/47/523049047.db2.gz GOMBNLNWBWBRCS-DWXRJYCRSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccccc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042929 523049543 /nfs/dbraw/zinc/04/95/43/523049543.db2.gz GOMBNLNWBWBRCS-QYBDOPJKSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042929 523049553 /nfs/dbraw/zinc/04/95/53/523049553.db2.gz GOMBNLNWBWBRCS-QYBDOPJKSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1cccc(C)c1C)CC2 ZINC000012873270 523051562 /nfs/dbraw/zinc/05/15/62/523051562.db2.gz ZGTDHYHAHQTVSW-RUZDIDTESA-N 1 2 436.577 4.968 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1cccc(C)c1C)CC2 ZINC000012873270 523051571 /nfs/dbraw/zinc/05/15/71/523051571.db2.gz ZGTDHYHAHQTVSW-RUZDIDTESA-N 1 2 436.577 4.968 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@@H+]4CCCC[C@H]4CCN4CCCC4=O)n3)CCCC2)cc1 ZINC000012705346 524228429 /nfs/dbraw/zinc/22/84/29/524228429.db2.gz KHKHWAVSKIKADM-QFIPXVFZSA-N 1 2 436.600 4.605 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@H+]4CCCC[C@H]4CCN4CCCC4=O)n3)CCCC2)cc1 ZINC000012705346 524228438 /nfs/dbraw/zinc/22/84/38/524228438.db2.gz KHKHWAVSKIKADM-QFIPXVFZSA-N 1 2 436.600 4.605 50 0 IJAALO Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccccc2-c2[nH]cc[nH+]2)C1 ZINC000012433758 524986602 /nfs/dbraw/zinc/98/66/02/524986602.db2.gz FAGLFUWTHUGGAB-SFHVURJKSA-N 1 2 434.515 4.795 50 0 IJAALO COc1ccc(S(=O)(=O)Nc2ccccc2CCc2[nH]c3ccccc3[nH+]2)cc1Cl ZINC000021357232 525089520 /nfs/dbraw/zinc/08/95/20/525089520.db2.gz GSIGRQZKKOSEGR-UHFFFAOYSA-N 1 2 441.940 4.811 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3ccc(C)cc3)cc2c1[C@@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805806 525428180 /nfs/dbraw/zinc/42/81/80/525428180.db2.gz NHVCMZVZKRHZAP-AREMUKBSSA-N 1 2 440.547 4.854 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1[C@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805767 525430828 /nfs/dbraw/zinc/43/08/28/525430828.db2.gz MJTVPTJIDVCMDT-VWLOTQADSA-N 1 2 444.510 4.684 50 0 IJAALO C[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012558617 525504490 /nfs/dbraw/zinc/50/44/90/525504490.db2.gz FMVZUGCHTJDWQJ-LBPRGKRZSA-N 1 2 429.851 4.584 50 0 IJAALO Cc1c(C(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)[nH]c2c1C(=O)CC(C)(C)C2 ZINC000022226819 525582079 /nfs/dbraw/zinc/58/20/79/525582079.db2.gz CYOUBOPNAWBHHU-UHFFFAOYSA-N 1 2 429.564 4.589 50 0 IJAALO COc1cccc(-c2nc(C(=O)Nc3nc(C[NH+]4CCCCC4)cs3)cs2)c1OC ZINC000012760439 525722847 /nfs/dbraw/zinc/72/28/47/525722847.db2.gz QSEJGCOHYNTEHW-UHFFFAOYSA-N 1 2 444.582 4.522 50 0 IJAALO O[C@H](CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000012588768 526294995 /nfs/dbraw/zinc/29/49/95/526294995.db2.gz SSZDZJKQLODIIC-HXUWFJFHSA-N 1 2 446.979 4.871 50 0 IJAALO Cc1noc(C)c1CSc1ncccc1C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000021135356 526530137 /nfs/dbraw/zinc/53/01/37/526530137.db2.gz XWLIFFDDHPJUAZ-UHFFFAOYSA-N 1 2 443.598 4.673 50 0 IJAALO O=C(c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1)N1CCCCC1 ZINC000035512274 526735742 /nfs/dbraw/zinc/73/57/42/526735742.db2.gz OPAPSJAAGDGZGR-UHFFFAOYSA-N 1 2 434.971 4.841 50 0 IJAALO O=C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)N1c2ccccc2CCc2ccccc21 ZINC000035904251 526782673 /nfs/dbraw/zinc/78/26/73/526782673.db2.gz DUPFPXJVGHLGNX-UHFFFAOYSA-N 1 2 431.967 4.926 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[NH+]1C[C@H](C)C[C@@H](C)C1)S2 ZINC000022626444 527206705 /nfs/dbraw/zinc/20/67/05/527206705.db2.gz WYPPPDHNUJGYLT-HSMVNMDESA-N 1 2 435.391 4.635 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[NH+]1C[C@@H](C)C[C@H](C)C1)S2 ZINC000022626456 527207223 /nfs/dbraw/zinc/20/72/23/527207223.db2.gz WYPPPDHNUJGYLT-MKBNYLNASA-N 1 2 435.391 4.635 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)Cc1csc(-c2ccc(Cl)cc2)n1)c1cccc(F)c1 ZINC000012604028 527463062 /nfs/dbraw/zinc/46/30/62/527463062.db2.gz SUJKNAIRZZLGMT-HXUWFJFHSA-N 1 2 440.931 4.784 50 0 IJAALO FC(F)(F)c1cccc(Cc2noc(C[N@@H+]3CCC[C@@H](OCc4ccccc4)C3)n2)c1 ZINC000012297534 527685844 /nfs/dbraw/zinc/68/58/44/527685844.db2.gz DMTNHJJYJGBAMJ-HXUWFJFHSA-N 1 2 431.458 4.860 50 0 IJAALO FC(F)(F)c1cccc(Cc2noc(C[N@H+]3CCC[C@@H](OCc4ccccc4)C3)n2)c1 ZINC000012297534 527685848 /nfs/dbraw/zinc/68/58/48/527685848.db2.gz DMTNHJJYJGBAMJ-HXUWFJFHSA-N 1 2 431.458 4.860 50 0 IJAALO COc1cccc(Oc2nc(N3CCCC3)nc3c2C[N@H+](Cc2sccc2C)CC3)c1 ZINC000034755550 555900486 /nfs/dbraw/zinc/90/04/86/555900486.db2.gz OOROULQWEDCKOF-UHFFFAOYSA-N 1 2 436.581 4.806 50 0 IJAALO COc1cccc(Oc2nc(N3CCCC3)nc3c2C[N@@H+](Cc2sccc2C)CC3)c1 ZINC000034755550 555900488 /nfs/dbraw/zinc/90/04/88/555900488.db2.gz OOROULQWEDCKOF-UHFFFAOYSA-N 1 2 436.581 4.806 50 0 IJAALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2cccs2)CC3)cc1 ZINC000034755638 555900790 /nfs/dbraw/zinc/90/07/90/555900790.db2.gz XLAPIKCSXPVQHW-UHFFFAOYSA-N 1 2 436.581 4.888 50 0 IJAALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2cccs2)CC3)cc1 ZINC000034755638 555900792 /nfs/dbraw/zinc/90/07/92/555900792.db2.gz XLAPIKCSXPVQHW-UHFFFAOYSA-N 1 2 436.581 4.888 50 0 IJAALO COc1ccccc1Oc1nc(N2CCCCC2)nc2c1C[N@H+](Cc1cccs1)CC2 ZINC000034755607 555900795 /nfs/dbraw/zinc/90/07/95/555900795.db2.gz KJOCUOBWZWHCEQ-UHFFFAOYSA-N 1 2 436.581 4.888 50 0 IJAALO COc1ccccc1Oc1nc(N2CCCCC2)nc2c1C[N@@H+](Cc1cccs1)CC2 ZINC000034755607 555900798 /nfs/dbraw/zinc/90/07/98/555900798.db2.gz KJOCUOBWZWHCEQ-UHFFFAOYSA-N 1 2 436.581 4.888 50 0 IJAALO CC(C)n1c2ccccc2[nH+]c1N1CCC(NC(=O)c2cccc(Br)c2)CC1 ZINC000034907110 555920548 /nfs/dbraw/zinc/92/05/48/555920548.db2.gz WHDUJIZZBGWTQR-UHFFFAOYSA-N 1 2 441.373 4.779 50 0 IJAALO CC(C)=CC(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022649953 556017653 /nfs/dbraw/zinc/01/76/53/556017653.db2.gz UWCDNXQLEVMLAM-QHCPKHFHSA-N 1 2 448.941 4.987 50 0 IJAALO Cc1cc(Cn2c(C[NH+]3CCC(C)CC3)nc3scc(-c4cccs4)c3c2=O)no1 ZINC000008745907 556209411 /nfs/dbraw/zinc/20/94/11/556209411.db2.gz BNZOVRMMAGRBRK-UHFFFAOYSA-N 1 2 440.594 4.763 50 0 IJAALO COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)c(OC)c1 ZINC000009288230 556272526 /nfs/dbraw/zinc/27/25/26/556272526.db2.gz MDKYJADJRDEDQX-DEOSSOPVSA-N 1 2 440.503 4.981 50 0 IJAALO O[C@H](c1ccccn1)C1CC[NH+](Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 ZINC000011662625 556344027 /nfs/dbraw/zinc/34/40/27/556344027.db2.gz SIGFGBAKBXSJBR-SANMLTNESA-N 1 2 440.547 4.590 50 0 IJAALO COc1ccc(-n2ccnc2C[N@@H+]2CCC[C@@H](C(=O)c3cc(Cl)ccc3OC)C2)cc1 ZINC000011820001 556361954 /nfs/dbraw/zinc/36/19/54/556361954.db2.gz RJPVQWBHIUQKHP-QGZVFWFLSA-N 1 2 439.943 4.638 50 0 IJAALO COc1ccc(-n2ccnc2C[N@H+]2CCC[C@@H](C(=O)c3cc(Cl)ccc3OC)C2)cc1 ZINC000011820001 556361956 /nfs/dbraw/zinc/36/19/56/556361956.db2.gz RJPVQWBHIUQKHP-QGZVFWFLSA-N 1 2 439.943 4.638 50 0 IJAALO COc1cccc(C(=O)N2CC[NH+](Cc3ccc(-c4cccc(F)c4)s3)CC2)c1OC ZINC000032809453 556394035 /nfs/dbraw/zinc/39/40/35/556394035.db2.gz HSPYETZMDRCKIT-UHFFFAOYSA-N 1 2 440.540 4.529 50 0 IJAALO COc1ccc(C)cc1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 ZINC000012976131 556421973 /nfs/dbraw/zinc/42/19/73/556421973.db2.gz DKEJLIBMWJXQJZ-MHZLTWQESA-N 1 2 446.547 4.607 50 0 IJAALO COc1ccc(C)cc1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 ZINC000012976131 556421976 /nfs/dbraw/zinc/42/19/76/556421976.db2.gz DKEJLIBMWJXQJZ-MHZLTWQESA-N 1 2 446.547 4.607 50 0 IJAALO CC[NH+](CC)[C@H](CNC(=O)c1cc(=O)c2cc(C)c(C)cc2o1)c1ccccc1Cl ZINC000028289000 556448920 /nfs/dbraw/zinc/44/89/20/556448920.db2.gz XKKAXRQXJANOTI-HXUWFJFHSA-N 1 2 426.944 4.876 50 0 IJAALO Cn1c(=S)n(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc1-c1ccc(Cl)cc1 ZINC000013073153 556454452 /nfs/dbraw/zinc/45/44/52/556454452.db2.gz KGEKQFRVVRYTQC-GOSISDBHSA-N 1 2 442.972 4.837 50 0 IJAALO Cn1c(=S)n(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc1-c1ccc(Cl)cc1 ZINC000013073153 556454454 /nfs/dbraw/zinc/45/44/54/556454454.db2.gz KGEKQFRVVRYTQC-GOSISDBHSA-N 1 2 442.972 4.837 50 0 IJAALO COc1ccc(C)cc1NC(=O)[C@H]([NH2+][C@@H](Cn1cccn1)c1ccccc1)c1ccccc1 ZINC000072294893 556514723 /nfs/dbraw/zinc/51/47/23/556514723.db2.gz YYJLYNIWPJREAU-AZGAKELHSA-N 1 2 440.547 4.911 50 0 IJAALO C[N@H+](CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Cc1cccc(Cl)c1Cl ZINC000032718907 556517924 /nfs/dbraw/zinc/51/79/24/556517924.db2.gz RVYNBBCVDNFXBG-LJQANCHMSA-N 1 2 449.378 4.950 50 0 IJAALO C[N@@H+](CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Cc1cccc(Cl)c1Cl ZINC000032718907 556517928 /nfs/dbraw/zinc/51/79/28/556517928.db2.gz RVYNBBCVDNFXBG-LJQANCHMSA-N 1 2 449.378 4.950 50 0 IJAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2Cc2cc(OC)c(OC)cc2Br)c1 ZINC000015312885 556518631 /nfs/dbraw/zinc/51/86/31/556518631.db2.gz UPSRHNPWURAIOD-GOSISDBHSA-N 1 2 436.346 4.821 50 0 IJAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2Cc2cc(OC)c(OC)cc2Br)c1 ZINC000015312885 556518635 /nfs/dbraw/zinc/51/86/35/556518635.db2.gz UPSRHNPWURAIOD-GOSISDBHSA-N 1 2 436.346 4.821 50 0 IJAALO Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Cl)c1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671150 556542127 /nfs/dbraw/zinc/54/21/27/556542127.db2.gz JBKZGEXEYKLAIV-OAQYLSRUSA-N 1 2 433.895 4.587 50 0 IJAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3ccc(C(C)(C)C)cc3)CC2)c1C ZINC000017096140 556659721 /nfs/dbraw/zinc/65/97/21/556659721.db2.gz RGWDXEARDGQJKP-UHFFFAOYSA-N 1 2 428.642 4.724 50 0 IJAALO CCCOc1c(Cl)cc(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)cc1OCC ZINC000072034106 556695500 /nfs/dbraw/zinc/69/55/00/556695500.db2.gz AVAWVCVARHLNDZ-UHFFFAOYSA-N 1 2 432.948 4.612 50 0 IJAALO CCn1cc[nH+]c1C=C(C(=O)Nc1ccccc1Cl)C(=O)Nc1ccccc1Cl ZINC000058314180 556780347 /nfs/dbraw/zinc/78/03/47/556780347.db2.gz KSHBZADARJBYER-UHFFFAOYSA-N 1 2 429.307 4.871 50 0 IJAALO CN(Cc1ccco1)C(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002287 556830667 /nfs/dbraw/zinc/83/06/67/556830667.db2.gz RWQUXTMUXRUGLG-UHFFFAOYSA-N 1 2 444.510 4.566 50 0 IJAALO O=C(NCc1cccc(F)c1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002550 556831039 /nfs/dbraw/zinc/83/10/39/556831039.db2.gz BEEUXPAIXIFICV-UHFFFAOYSA-N 1 2 440.522 4.631 50 0 IJAALO Cc1cc(NC(=O)C2CCN(c3ccc(-n4cccc4)c[nH+]3)CC2)ccc1Br ZINC000033106203 556858613 /nfs/dbraw/zinc/85/86/13/556858613.db2.gz HVKKHVMZAMQAFN-UHFFFAOYSA-N 1 2 439.357 4.798 50 0 IJAALO O=C(c1ccccc1Cl)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106718 556859433 /nfs/dbraw/zinc/85/94/33/556859433.db2.gz AGZCZJZHEVRXEO-UHFFFAOYSA-N 1 2 430.939 4.700 50 0 IJAALO COc1ccc(S(=O)(=O)Nc2ccc(-n3cc[nH+]c3C(C)C)cc2)c2c1CCCC2 ZINC000072242365 556901728 /nfs/dbraw/zinc/90/17/28/556901728.db2.gz YFNGSKWIQRIJGI-UHFFFAOYSA-N 1 2 425.554 4.684 50 0 IJAALO COc1ccc(-c2noc(C[N@H+](C)Cc3cc4ccccc4s3)n2)c(OC)c1OC ZINC000019840048 556929444 /nfs/dbraw/zinc/92/94/44/556929444.db2.gz LTPGUAHGWUFPNI-UHFFFAOYSA-N 1 2 425.510 4.609 50 0 IJAALO COc1ccc(-c2noc(C[N@@H+](C)Cc3cc4ccccc4s3)n2)c(OC)c1OC ZINC000019840048 556929447 /nfs/dbraw/zinc/92/94/47/556929447.db2.gz LTPGUAHGWUFPNI-UHFFFAOYSA-N 1 2 425.510 4.609 50 0 IJAALO C[C@H](NC(=O)Oc1ccccc1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000023181372 557045324 /nfs/dbraw/zinc/04/53/24/557045324.db2.gz IENLYVGTSNQQPQ-FDDCHVKYSA-N 1 2 439.556 4.928 50 0 IJAALO Clc1ccc(C[NH+]2CCN(Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)cc1 ZINC000022923529 557047756 /nfs/dbraw/zinc/04/77/56/557047756.db2.gz YXTZSFQRJUECPO-UHFFFAOYSA-N 1 2 427.957 4.510 50 0 IJAALO CCc1cc2c(ncnc2Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)s1 ZINC000024060633 557134540 /nfs/dbraw/zinc/13/45/40/557134540.db2.gz BLSCGGLSYKVSBL-GFCCVEGCSA-N 1 2 428.562 4.747 50 0 IJAALO COc1ccc2c(c1)C1=C([C@H](c3ccccc3F)O2)[C@H](c2ccc(F)cc2)N2NC=NC2=[NH+]1 ZINC000025783919 557226515 /nfs/dbraw/zinc/22/65/15/557226515.db2.gz ANMWZQSRUSFVKA-ZEQRLZLVSA-N 1 2 444.441 4.778 50 0 IJAALO COc1cc(C(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCc1c(C)noc1C ZINC000018047766 557233695 /nfs/dbraw/zinc/23/36/95/557233695.db2.gz GBVUHAOWATZLOZ-INIZCTEOSA-N 1 2 446.507 4.556 50 0 IJAALO Cc1ccc([C@H](c2ccccc2C)[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000072265282 557250569 /nfs/dbraw/zinc/25/05/69/557250569.db2.gz WEPGVCZBYQIXGS-RUZDIDTESA-N 1 2 438.568 4.538 50 0 IJAALO Cc1ccc2[nH]c(CCc3ccc(NC(=O)CCC(=O)N4CCCCCC4)cc3)[nH+]c2c1 ZINC000032960975 557319444 /nfs/dbraw/zinc/31/94/44/557319444.db2.gz UMOVMCBXLQLFQK-UHFFFAOYSA-N 1 2 432.568 4.778 50 0 IJAALO Cc1ccc2[nH+]c(CCc3ccc(NC(=O)CCC(=O)N4CCCCCC4)cc3)[nH]c2c1 ZINC000032960975 557319446 /nfs/dbraw/zinc/31/94/46/557319446.db2.gz UMOVMCBXLQLFQK-UHFFFAOYSA-N 1 2 432.568 4.778 50 0 IJAALO O=C(NC1CCCCCCC1)C1CCN(c2[nH]c3ccc(Br)cc3[nH+]2)CC1 ZINC000033071226 557323767 /nfs/dbraw/zinc/32/37/67/557323767.db2.gz JLIAVUAQYZYUPC-UHFFFAOYSA-N 1 2 433.394 4.771 50 0 IJAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccccc1Br ZINC000003220315 568743118 /nfs/dbraw/zinc/74/31/18/568743118.db2.gz DAEAMHDDVIDYFH-UHFFFAOYSA-N 1 2 428.355 4.716 50 0 IJAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccccc1Br ZINC000003220315 568743119 /nfs/dbraw/zinc/74/31/19/568743119.db2.gz DAEAMHDDVIDYFH-UHFFFAOYSA-N 1 2 428.355 4.716 50 0 IJAALO Cc1cc(C[N@@H+]2CCCN(C(=O)c3cccs3)CC2)nc(-c2ccc(Cl)cc2)n1 ZINC000084114672 568793587 /nfs/dbraw/zinc/79/35/87/568793587.db2.gz KPXYYICQKBNENN-UHFFFAOYSA-N 1 2 426.973 4.515 50 0 IJAALO Cc1cc(C[N@H+]2CCCN(C(=O)c3cccs3)CC2)nc(-c2ccc(Cl)cc2)n1 ZINC000084114672 568793588 /nfs/dbraw/zinc/79/35/88/568793588.db2.gz KPXYYICQKBNENN-UHFFFAOYSA-N 1 2 426.973 4.515 50 0 IJAALO CC(C)CCN1c2ccc(Br)cc2[C@@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000020064202 568930782 /nfs/dbraw/zinc/93/07/82/568930782.db2.gz YXAHXKHOVJKSRZ-QHCPKHFHSA-N 1 2 438.369 4.712 50 0 biogenic IJAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)Nc2ccccc2F)CC1 ZINC000035890631 568931013 /nfs/dbraw/zinc/93/10/13/568931013.db2.gz ASMSFNYMDNVIPB-UHFFFAOYSA-N 1 2 433.531 4.816 50 0 IJAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccncc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082898 568946822 /nfs/dbraw/zinc/94/68/22/568946822.db2.gz GAWMAWQSDBQLMU-UHFFFAOYSA-N 1 2 440.547 4.819 50 0 IJAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccncc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082898 568946823 /nfs/dbraw/zinc/94/68/23/568946823.db2.gz GAWMAWQSDBQLMU-UHFFFAOYSA-N 1 2 440.547 4.819 50 0 IJAALO COC(=O)C[C@H]([NH2+][C@@H]1c2ccccc2C(=O)N1[C@H](C)c1ccccc1)c1cccc(F)c1 ZINC000036154238 568964210 /nfs/dbraw/zinc/96/42/10/568964210.db2.gz NXBINCCJBLFLIN-LAMXGVLKSA-N 1 2 432.495 4.935 50 0 IJAALO CC[C@H](C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000036310542 568996655 /nfs/dbraw/zinc/99/66/55/568996655.db2.gz MGMMLSPSSCTJSE-RDPSFJRHSA-N 1 2 442.648 4.681 50 0 IJAALO Cc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3ccccc3F)C2)cc1 ZINC000036345429 569080563 /nfs/dbraw/zinc/08/05/63/569080563.db2.gz HGWBVYMDFOIOFT-SANMLTNESA-N 1 2 427.523 4.870 50 0 IJAALO Cc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3ccccc3F)C2)cc1 ZINC000036345429 569080564 /nfs/dbraw/zinc/08/05/64/569080564.db2.gz HGWBVYMDFOIOFT-SANMLTNESA-N 1 2 427.523 4.870 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[N@@H+]1CCC[C@H](C)C1)S2 ZINC000036370432 569088527 /nfs/dbraw/zinc/08/85/27/569088527.db2.gz RPKHDHKQRPZVIK-LRDDRELGSA-N 1 2 435.391 4.643 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[N@H+]1CCC[C@H](C)C1)S2 ZINC000036370432 569088528 /nfs/dbraw/zinc/08/85/28/569088528.db2.gz RPKHDHKQRPZVIK-LRDDRELGSA-N 1 2 435.391 4.643 50 0 IJAALO CC(=O)N(c1nc(C[N@@H+]2CCCN(c3ccc(C)cc3)CC2)cs1)c1ccc(F)cc1 ZINC000089633434 569160207 /nfs/dbraw/zinc/16/02/07/569160207.db2.gz FFSSHBAKYSEQSL-UHFFFAOYSA-N 1 2 438.572 4.988 50 0 IJAALO CC(=O)N(c1nc(C[N@H+]2CCCN(c3ccc(C)cc3)CC2)cs1)c1ccc(F)cc1 ZINC000089633434 569160208 /nfs/dbraw/zinc/16/02/08/569160208.db2.gz FFSSHBAKYSEQSL-UHFFFAOYSA-N 1 2 438.572 4.988 50 0 IJAALO O=C(NCc1cn2cc(Br)ccc2[nH+]1)[C@H]1C[C@H]1c1ccccc1C(F)(F)F ZINC000078648451 569316722 /nfs/dbraw/zinc/31/67/22/569316722.db2.gz USYNCXNIDHWLLX-GJZGRUSLSA-N 1 2 438.247 4.536 50 0 IJAALO C[C@@H](NC(=O)c1ccccc1F)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288875 569359320 /nfs/dbraw/zinc/35/93/20/569359320.db2.gz DCVOMSOFFQCGOX-HXOBKFHXSA-N 1 2 441.547 4.708 50 0 IJAALO [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(c1)occ(-c1ccccc1F)c2=O ZINC000020411578 569363940 /nfs/dbraw/zinc/36/39/40/569363940.db2.gz RMUHLGNISUGGFC-JOCHJYFZSA-N 1 2 442.446 4.556 50 0 biogenic IJAALO O=C(c1ccc(SCc2cn3ccccc3[nH+]2)cc1)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1 ZINC000095455863 569368672 /nfs/dbraw/zinc/36/86/72/569368672.db2.gz OOECSKZFFVGRPU-GMAHTHKFSA-N 1 2 447.535 4.714 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(CC(C)C)nc2N2CCN(C(=O)NC(C)(C)C)CC2)cc1 ZINC000096317285 569393398 /nfs/dbraw/zinc/39/33/98/569393398.db2.gz BYTYXJCZBOUDPM-UHFFFAOYSA-N 1 2 437.632 4.513 50 0 IJAALO COc1cccc(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@H](C)c2ccccc2)c1 ZINC000096481256 569400921 /nfs/dbraw/zinc/40/09/21/569400921.db2.gz KTULAXJIIUVFON-LJQANCHMSA-N 1 2 445.519 4.970 50 0 IJAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@H](C)c2ccccc2)c1 ZINC000096481256 569400922 /nfs/dbraw/zinc/40/09/22/569400922.db2.gz KTULAXJIIUVFON-LJQANCHMSA-N 1 2 445.519 4.970 50 0 IJAALO CCOc1ccccc1NC(=O)[C@@H]([NH2+]CC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1 ZINC000057338468 569431331 /nfs/dbraw/zinc/43/13/31/569431331.db2.gz NDDMPTKTGCGVJG-SANMLTNESA-N 1 2 445.563 4.919 50 0 IJAALO O=C(c1cc(=O)c2ccccc2o1)N1CC[NH+](Cc2ccc(-c3cccc(F)c3)s2)CC1 ZINC000030181489 569441015 /nfs/dbraw/zinc/44/10/15/569441015.db2.gz SOLGXZRUUOZGCG-UHFFFAOYSA-N 1 2 448.519 4.619 50 0 IJAALO O=C(c1cncc(Br)c1)N1CC[NH+](Cc2ccc(-c3ccccc3)s2)CC1 ZINC000030450474 569442570 /nfs/dbraw/zinc/44/25/70/569442570.db2.gz YZKFIVRSPMQEEV-UHFFFAOYSA-N 1 2 442.382 4.531 50 0 IJAALO COC(=O)c1ccc(CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1 ZINC000003376531 569448646 /nfs/dbraw/zinc/44/86/46/569448646.db2.gz GYPMUCHWKGEILY-CQSZACIVSA-N 1 2 430.961 4.622 50 0 IJAALO COc1cccc(C[N@H+](C)Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)c1 ZINC000003565068 569454062 /nfs/dbraw/zinc/45/40/62/569454062.db2.gz YJLCLSJDEBPYPD-UHFFFAOYSA-N 1 2 425.941 4.946 50 0 IJAALO COc1cccc(C[N@@H+](C)Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)c1 ZINC000003565068 569454063 /nfs/dbraw/zinc/45/40/63/569454063.db2.gz YJLCLSJDEBPYPD-UHFFFAOYSA-N 1 2 425.941 4.946 50 0 IJAALO Cc1ccc(N2C(=O)[C@H](C)S[C@@]23c2ccccc2N(C[NH+]2CCC(C)CC2)C3=O)cc1C ZINC000003638941 569455479 /nfs/dbraw/zinc/45/54/79/569455479.db2.gz UEZYBTFBHMCMEP-RXFWQSSRSA-N 1 2 449.620 4.661 50 0 IJAALO Cc1nc(-n2ccnc2)cc(Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)[nH+]1 ZINC000038488275 569463035 /nfs/dbraw/zinc/46/30/35/569463035.db2.gz XHMUUZOEAIADPR-UHFFFAOYSA-N 1 2 438.413 4.985 50 0 IJAALO Cc1ccc(-n2ccnc2SCC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)cc1C ZINC000008719986 569471547 /nfs/dbraw/zinc/47/15/47/569471547.db2.gz MQWILTKVFYPMOC-LJQANCHMSA-N 1 2 431.565 4.644 50 0 IJAALO COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)C[N@H+](C)Cc1ccco1 ZINC000009125522 569504656 /nfs/dbraw/zinc/50/46/56/569504656.db2.gz BQVBDNQUGHVVIS-UHFFFAOYSA-N 1 2 441.915 4.573 50 0 IJAALO COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)C[N@@H+](C)Cc1ccco1 ZINC000009125522 569504657 /nfs/dbraw/zinc/50/46/57/569504657.db2.gz BQVBDNQUGHVVIS-UHFFFAOYSA-N 1 2 441.915 4.573 50 0 IJAALO Cc1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)c(F)c1 ZINC000009127283 569505171 /nfs/dbraw/zinc/50/51/71/569505171.db2.gz KIRFVZFAVVLXSN-AWEZNQCLSA-N 1 2 447.967 4.722 50 0 IJAALO Cc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009292014 569519951 /nfs/dbraw/zinc/51/99/51/569519951.db2.gz VOJIKKIHFNFQCI-XZOQPEGZSA-N 1 2 427.895 4.848 50 0 IJAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccncc1 ZINC000009463150 569537378 /nfs/dbraw/zinc/53/73/78/569537378.db2.gz FWYMMNDRTOANLJ-VXKWHMMOSA-N 1 2 431.858 4.678 50 0 IJAALO Cc1cc(C(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(C)n1C1CC1 ZINC000009469087 569538717 /nfs/dbraw/zinc/53/87/17/569538717.db2.gz RWAYUBHCUQVVBG-MRXNPFEDSA-N 1 2 441.576 4.757 50 0 IJAALO Cc1ccc(-c2cc(NC(=O)C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)on2)cc1 ZINC000009780828 569567516 /nfs/dbraw/zinc/56/75/16/569567516.db2.gz VTZQZJUHIIVXTH-NRFANRHFSA-N 1 2 433.508 4.587 50 0 IJAALO Cc1ccc(-c2cc(NC(=O)C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)on2)cc1 ZINC000009780828 569567517 /nfs/dbraw/zinc/56/75/17/569567517.db2.gz VTZQZJUHIIVXTH-NRFANRHFSA-N 1 2 433.508 4.587 50 0 IJAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 ZINC000009847523 569571111 /nfs/dbraw/zinc/57/11/11/569571111.db2.gz NEFPLXCRVFJUGL-IAGOWNOFSA-N 1 2 445.608 4.516 50 0 IJAALO FC(F)(F)c1cnc(N2CC[NH+](CCOCc3ccc(Cl)cc3)CC2)c(Cl)c1 ZINC000003470280 132265758 /nfs/dbraw/zinc/26/57/58/132265758.db2.gz DHCQIUOTEZKFJY-UHFFFAOYSA-N 1 2 434.289 4.746 50 0 IJAALO COc1cc(C(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc(OC)c1OC ZINC000003626289 132266563 /nfs/dbraw/zinc/26/65/63/132266563.db2.gz MGFHDGHNXDVTIJ-UHFFFAOYSA-N 1 2 435.524 4.812 50 0 IJAALO C[C@@H](Nc1nc(N2CCN(C(=O)C3CCCC3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000004727354 132272959 /nfs/dbraw/zinc/27/29/59/132272959.db2.gz JYEIISOLXADLNZ-LJQANCHMSA-N 1 2 429.568 4.642 50 0 IJAALO Cc1nc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c(C(C)C)c(C)[nH+]1 ZINC000006417746 132277169 /nfs/dbraw/zinc/27/71/69/132277169.db2.gz JHKAIMUOIZAOOM-UHFFFAOYSA-N 1 2 428.580 4.698 50 0 IJAALO Cc1ccc(Cn2cc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)c3ccccc32)cc1 ZINC000009116068 132303981 /nfs/dbraw/zinc/30/39/81/132303981.db2.gz BKHXVSLPTSESCS-UHFFFAOYSA-N 1 2 438.575 4.674 50 0 IJAALO Cc1[nH+]c2ccccc2n1CC(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 ZINC000009373133 132314515 /nfs/dbraw/zinc/31/45/15/132314515.db2.gz FDTYWXJDIKUSKS-UHFFFAOYSA-N 1 2 429.501 4.717 50 0 IJAALO Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[N@H+](C)Cc2ccccc2N2CCOCC2)c1 ZINC000009883322 132330900 /nfs/dbraw/zinc/33/09/00/132330900.db2.gz XKHSLRLJANNWQD-HHHXNRCGSA-N 1 2 443.591 4.952 50 0 IJAALO Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)[N@@H+](C)Cc2ccccc2N2CCOCC2)c1 ZINC000009883322 132330901 /nfs/dbraw/zinc/33/09/01/132330901.db2.gz XKHSLRLJANNWQD-HHHXNRCGSA-N 1 2 443.591 4.952 50 0 IJAALO CC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022645566 519585025 /nfs/dbraw/zinc/58/50/25/519585025.db2.gz ZBGZMSWKCOUZBH-NRFANRHFSA-N 1 2 440.893 4.781 50 0 IJAALO CC(C)n1ncc2c1nc(-c1ccccc1)cc2C(=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000023982912 520079069 /nfs/dbraw/zinc/07/90/69/520079069.db2.gz OALYOZZLXDSCDY-UHFFFAOYSA-N 1 2 445.592 4.699 50 0 IJAALO CCOc1ccc(C(=O)[C@H](C)Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000012554103 520923949 /nfs/dbraw/zinc/92/39/49/520923949.db2.gz JPVZIMHVYRLXCF-HOTGVXAUSA-N 1 2 442.560 4.791 50 0 IJAALO CCC[C@H](C(=O)OCC)[N@H+](CCC)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844811 520990858 /nfs/dbraw/zinc/99/08/58/520990858.db2.gz QZVCSERLXJLNJU-XMMPIXPASA-N 1 2 442.600 4.603 50 0 IJAALO CCC[C@H](C(=O)OCC)[N@@H+](CCC)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844811 520990861 /nfs/dbraw/zinc/99/08/61/520990861.db2.gz QZVCSERLXJLNJU-XMMPIXPASA-N 1 2 442.600 4.603 50 0 IJAALO CCCCc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000020572699 521286297 /nfs/dbraw/zinc/28/62/97/521286297.db2.gz IXZZWRXXHITHKO-UHFFFAOYSA-N 1 2 428.642 4.833 50 0 IJAALO COC(=O)c1cccc(CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccccc2)c1 ZINC000012528643 522220009 /nfs/dbraw/zinc/22/00/09/522220009.db2.gz JYUXCKKJLNWERT-SFHVURJKSA-N 1 2 436.581 4.893 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[NH+]1CCC(C)CC1)S2 ZINC000022853293 522536266 /nfs/dbraw/zinc/53/62/66/522536266.db2.gz WMTIIEVLLNLCNA-INIZCTEOSA-N 1 2 435.391 4.643 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1cc(F)cc(F)c1)CC2 ZINC000012751755 523052468 /nfs/dbraw/zinc/05/24/68/523052468.db2.gz RNKFJNRVFNETMU-HSZRJFAPSA-N 1 2 444.503 4.630 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1cc(F)cc(F)c1)CC2 ZINC000012751755 523052472 /nfs/dbraw/zinc/05/24/72/523052472.db2.gz RNKFJNRVFNETMU-HSZRJFAPSA-N 1 2 444.503 4.630 50 0 IJAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 ZINC000033116527 523285449 /nfs/dbraw/zinc/28/54/49/523285449.db2.gz RRGNTXPDTBAPCK-UHFFFAOYSA-N 1 2 441.503 4.920 50 0 IJAALO CC[C@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(F)cc2)CC1)c1ccccc1 ZINC000035887542 523763713 /nfs/dbraw/zinc/76/37/13/523763713.db2.gz ZZHMSQLWVKXHAH-DEOSSOPVSA-N 1 2 446.570 4.666 50 0 IJAALO CCc1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)NCC(C)C)o2)[nH+]1 ZINC000036028535 523788315 /nfs/dbraw/zinc/78/83/15/523788315.db2.gz RMOJMXYJTCCBHR-UHFFFAOYSA-N 1 2 438.597 4.947 50 0 IJAALO C[C@@H]1CCCN(C(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)C1 ZINC000021162766 524187779 /nfs/dbraw/zinc/18/77/79/524187779.db2.gz OJEQHEKZAPERQZ-LJQANCHMSA-N 1 2 434.559 4.699 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3F)cc2c1[C@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805690 525430269 /nfs/dbraw/zinc/43/02/69/525430269.db2.gz QJINGQGEGPRCJG-VWLOTQADSA-N 1 2 444.510 4.684 50 0 IJAALO C[C@H]([NH2+]Cc1cc2cc3c(cc2nc1OCc1cccc(F)c1)OCO3)c1nccs1 ZINC000014989971 525434436 /nfs/dbraw/zinc/43/44/36/525434436.db2.gz JRNBMCSPHULFMX-AWEZNQCLSA-N 1 2 437.496 4.989 50 0 IJAALO C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012773118 525506857 /nfs/dbraw/zinc/50/68/57/525506857.db2.gz JXCXINXZNOJOJF-LBPRGKRZSA-N 1 2 429.851 4.584 50 0 IJAALO Cc1cc2nn(CN3CC[NH+](Cc4ccc(Cl)cc4)CC3)c(=S)n2c2ccccc12 ZINC000022918049 525688618 /nfs/dbraw/zinc/68/86/18/525688618.db2.gz NDDBNQRSANBKEN-UHFFFAOYSA-N 1 2 438.000 4.756 50 0 IJAALO Fc1ccc(-c2n[nH]cc2C[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000020421676 526315731 /nfs/dbraw/zinc/31/57/31/526315731.db2.gz NXCTYILLNYZGLE-UHFFFAOYSA-N 1 2 439.844 4.605 50 0 IJAALO O=C(NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)c1ccccc1Br ZINC000022907024 526495013 /nfs/dbraw/zinc/49/50/13/526495013.db2.gz JVRBGGATBLJGSZ-FQEVSTJZSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1)c1ccccc1Br ZINC000022907024 526495017 /nfs/dbraw/zinc/49/50/17/526495017.db2.gz JVRBGGATBLJGSZ-FQEVSTJZSA-N 1 2 425.326 4.572 50 0 IJAALO O=C(c1c[nH]c2ccccc21)[C@@H]([NH2+][C@@H](CN1CCOCC1)c1ccccc1)c1ccccc1 ZINC000022913334 526581227 /nfs/dbraw/zinc/58/12/27/526581227.db2.gz UCGRXRYZBQJUJN-SVBPBHIXSA-N 1 2 439.559 4.755 50 0 IJAALO O=C(c1cc(-c2ccco2)nc2ccccc21)N1CC[NH+](Cc2noc3ccccc23)CC1 ZINC000021664382 526595267 /nfs/dbraw/zinc/59/52/67/526595267.db2.gz DNXRGOVKRUXTMR-UHFFFAOYSA-N 1 2 438.487 4.594 50 0 IJAALO O=C(Nc1ccccc1)c1ccc(C[NH+]2CCN(Cc3nc4ccccc4s3)CC2)cc1 ZINC000022799471 527398528 /nfs/dbraw/zinc/39/85/28/527398528.db2.gz FTJRYNYCWGMZFG-UHFFFAOYSA-N 1 2 442.588 4.866 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)Cc1csc(-c2ccsc2)n1)c1ccc(Cl)cc1 ZINC000012603193 527453344 /nfs/dbraw/zinc/45/33/44/527453344.db2.gz QKGQCJGKGFGBOU-SFHVURJKSA-N 1 2 428.970 4.707 50 0 IJAALO FC(F)(F)c1cccc(Cc2noc(C[NH+]3CCC(OCc4ccccc4)CC3)n2)c1 ZINC000012592775 527685535 /nfs/dbraw/zinc/68/55/35/527685535.db2.gz NKZFCUKEDSRZBN-UHFFFAOYSA-N 1 2 431.458 4.860 50 0 IJAALO Cc1nc(C(F)(F)F)ccc1NC(=O)N1CCC[N@H+](Cc2c(F)cccc2Cl)CC1 ZINC000001048349 555611855 /nfs/dbraw/zinc/61/18/55/555611855.db2.gz FDBAQSZQDVVXKM-UHFFFAOYSA-N 1 2 444.860 4.941 50 0 IJAALO Cc1nc(C(F)(F)F)ccc1NC(=O)N1CCC[N@@H+](Cc2c(F)cccc2Cl)CC1 ZINC000001048349 555611858 /nfs/dbraw/zinc/61/18/58/555611858.db2.gz FDBAQSZQDVVXKM-UHFFFAOYSA-N 1 2 444.860 4.941 50 0 IJAALO COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000001080687 555625987 /nfs/dbraw/zinc/62/59/87/555625987.db2.gz DIPWQLMSRKMYBF-XMMPIXPASA-N 1 2 440.503 4.981 50 0 IJAALO COc1ccc2c(c1)C1=C([C@@H](c3ccc(F)cc3)N3NC=NC3=[NH+]1)[C@@H](c1ccccc1F)O2 ZINC000002542246 555786434 /nfs/dbraw/zinc/78/64/34/555786434.db2.gz ANMWZQSRUSFVKA-DNQXCXABSA-N 1 2 444.441 4.778 50 0 IJAALO CSc1ncc(Br)c(C(c2ccccc2)(c2ccccc2)n2cc[nH+]c2)n1 ZINC000005313909 556044807 /nfs/dbraw/zinc/04/48/07/556044807.db2.gz JPHVUOJCXRKILP-UHFFFAOYSA-N 1 2 437.366 4.998 50 0 IJAALO O=C(NCCCn1cc[nH+]c1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 ZINC000008994556 556239440 /nfs/dbraw/zinc/23/94/40/556239440.db2.gz LGMILTZUWSFISV-UHFFFAOYSA-N 1 2 433.515 4.980 50 0 IJAALO O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCC[N@@H+](Cc2ccc(F)cc2)CC1 ZINC000032753465 556322374 /nfs/dbraw/zinc/32/23/74/556322374.db2.gz QCMQJJKQRPDFEN-UHFFFAOYSA-N 1 2 434.486 4.544 50 0 IJAALO O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCC[N@H+](Cc2ccc(F)cc2)CC1 ZINC000032753465 556322385 /nfs/dbraw/zinc/32/23/85/556322385.db2.gz QCMQJJKQRPDFEN-UHFFFAOYSA-N 1 2 434.486 4.544 50 0 IJAALO COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)c1OC ZINC000010060194 556324451 /nfs/dbraw/zinc/32/44/51/556324451.db2.gz IBYYROGKOGXBJD-HSZRJFAPSA-N 1 2 440.503 4.981 50 0 IJAALO COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000010060192 556324464 /nfs/dbraw/zinc/32/44/64/556324464.db2.gz POFCSBHRNWZWKT-XMMPIXPASA-N 1 2 440.503 4.981 50 0 IJAALO COc1ccc(-n2ccnc2C[N@@H+]2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1 ZINC000011663803 556344706 /nfs/dbraw/zinc/34/47/06/556344706.db2.gz YLNYIRMTDWZBGB-OAQYLSRUSA-N 1 2 433.552 4.763 50 0 IJAALO COc1ccc(-n2ccnc2C[N@H+]2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1 ZINC000011663803 556344709 /nfs/dbraw/zinc/34/47/09/556344709.db2.gz YLNYIRMTDWZBGB-OAQYLSRUSA-N 1 2 433.552 4.763 50 0 IJAALO C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000032795081 556355971 /nfs/dbraw/zinc/35/59/71/556355971.db2.gz CXLJLUOHFBVHHQ-MRXNPFEDSA-N 1 2 436.383 4.728 50 0 IJAALO C[C@H](c1nccs1)[N@H+](C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000012022283 556387007 /nfs/dbraw/zinc/38/70/07/556387007.db2.gz WBMDSGSCHXXUFD-QGZVFWFLSA-N 1 2 432.549 4.977 50 0 IJAALO C[C@H](c1nccs1)[N@@H+](C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 ZINC000012022283 556387010 /nfs/dbraw/zinc/38/70/10/556387010.db2.gz WBMDSGSCHXXUFD-QGZVFWFLSA-N 1 2 432.549 4.977 50 0 IJAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)cs1)c1ccccc1 ZINC000012975761 556421271 /nfs/dbraw/zinc/42/12/71/556421271.db2.gz DXKZOJLESQFFRI-OAQYLSRUSA-N 1 2 435.549 4.936 50 0 IJAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)cs1)c1ccccc1 ZINC000012975761 556421274 /nfs/dbraw/zinc/42/12/74/556421274.db2.gz DXKZOJLESQFFRI-OAQYLSRUSA-N 1 2 435.549 4.936 50 0 IJAALO Cc1sc2nc(-c3cccs3)nc(NCc3ccc(N4CCOCC4)[nH+]c3)c2c1C ZINC000014808850 556447566 /nfs/dbraw/zinc/44/75/66/556447566.db2.gz VTLSBMADUJWSKS-UHFFFAOYSA-N 1 2 437.594 4.880 50 0 IJAALO CCCCOc1ccccc1C(=O)NC[C@H](c1ccc(C(C)(C)C)cc1)[NH+]1CCOCC1 ZINC000028292060 556450296 /nfs/dbraw/zinc/45/02/96/556450296.db2.gz BAUUBHMLYWCSQJ-XMMPIXPASA-N 1 2 438.612 4.966 50 0 IJAALO C[N@@H+](Cc1nc(C(c2ccccc2)c2ccccc2)no1)C[C@H]1COc2ccccc2O1 ZINC000014980903 556470495 /nfs/dbraw/zinc/47/04/95/556470495.db2.gz GLAPRSNXGLWSDU-NRFANRHFSA-N 1 2 427.504 4.522 50 0 IJAALO C[N@H+](Cc1nc(C(c2ccccc2)c2ccccc2)no1)C[C@H]1COc2ccccc2O1 ZINC000014980903 556470498 /nfs/dbraw/zinc/47/04/98/556470498.db2.gz GLAPRSNXGLWSDU-NRFANRHFSA-N 1 2 427.504 4.522 50 0 IJAALO COc1ccc([C@@H]2CCC[N@@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)c(OC)c1 ZINC000013128742 556478120 /nfs/dbraw/zinc/47/81/20/556478120.db2.gz JRVQWADAOSAHAA-KRWDZBQOSA-N 1 2 437.521 4.599 50 0 IJAALO COc1ccc([C@@H]2CCC[N@H+]2Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)c(OC)c1 ZINC000013128742 556478122 /nfs/dbraw/zinc/47/81/22/556478122.db2.gz JRVQWADAOSAHAA-KRWDZBQOSA-N 1 2 437.521 4.599 50 0 IJAALO Cc1noc(C)c1CSc1ccccc1C(=O)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000030216841 556491546 /nfs/dbraw/zinc/49/15/46/556491546.db2.gz PVBCQBDUTKOTMO-UHFFFAOYSA-N 1 2 432.549 4.759 50 0 IJAALO COc1ccc2c(c1OC)[C@H](Cc1ccccc1)[N@H+]1CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000013425190 556505594 /nfs/dbraw/zinc/50/55/94/556505594.db2.gz SKWMDAJIQZJZKL-YADHBBJMSA-N 1 2 429.516 4.872 50 0 IJAALO COc1ccc2c(c1OC)[C@H](Cc1ccccc1)[N@@H+]1CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000013425190 556505598 /nfs/dbraw/zinc/50/55/98/556505598.db2.gz SKWMDAJIQZJZKL-YADHBBJMSA-N 1 2 429.516 4.872 50 0 IJAALO COc1ccc(C)cc1NC(=O)[C@@H]([NH2+][C@@H](Cn1cccn1)c1ccccc1)c1ccccc1 ZINC000072294894 556517592 /nfs/dbraw/zinc/51/75/92/556517592.db2.gz YYJLYNIWPJREAU-AHWVRZQESA-N 1 2 440.547 4.911 50 0 IJAALO CSc1cccc(NC(=O)N2CCN(c3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)CC2)c1 ZINC000033326800 556561731 /nfs/dbraw/zinc/56/17/31/556561731.db2.gz GAGKFEYGGZZJFY-UHFFFAOYSA-N 1 2 448.596 4.913 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)cc1 ZINC000016262238 556595147 /nfs/dbraw/zinc/59/51/47/556595147.db2.gz LWCUIVYQRREXMF-SFHVURJKSA-N 1 2 428.970 4.681 50 0 IJAALO COCCNC(=O)CCn1c(Cc2ccc(Cl)cc2Cl)[nH+]c2cc(C)c(C)cc21 ZINC000037399003 556602857 /nfs/dbraw/zinc/60/28/57/556602857.db2.gz UVYODYGBFBLGJE-UHFFFAOYSA-N 1 2 434.367 4.703 50 0 IJAALO CC[C@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(F)c2)CC1)c1ccccc1 ZINC000033679348 556621334 /nfs/dbraw/zinc/62/13/34/556621334.db2.gz BRANIIMYVSWXPS-DEOSSOPVSA-N 1 2 446.570 4.666 50 0 IJAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(Br)s1 ZINC000011763231 556654422 /nfs/dbraw/zinc/65/44/22/556654422.db2.gz COUHYKKNISLOAD-UHFFFAOYSA-N 1 2 434.384 4.778 50 0 IJAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(Br)s1 ZINC000011763231 556654424 /nfs/dbraw/zinc/65/44/24/556654424.db2.gz COUHYKKNISLOAD-UHFFFAOYSA-N 1 2 434.384 4.778 50 0 IJAALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3ccccc3O)CC2)cc1Cl ZINC000058162345 556766028 /nfs/dbraw/zinc/76/60/28/556766028.db2.gz BXAZWJCEKLZOPV-DEOSSOPVSA-N 1 2 435.955 4.856 50 0 IJAALO CCCCn1c(SCc2[nH+]ccn2CC(F)(F)F)nnc1-c1ccc(OC)cc1 ZINC000058297733 556778381 /nfs/dbraw/zinc/77/83/81/556778381.db2.gz WMSWUACMKCPJRB-UHFFFAOYSA-N 1 2 425.480 4.805 50 0 IJAALO COc1ccc(C(=O)C2CC[NH+](Cc3ccc(OC)c(OC)c3Br)CC2)cc1 ZINC000059808929 556804620 /nfs/dbraw/zinc/80/46/20/556804620.db2.gz RJQBURKKBLXUQS-UHFFFAOYSA-N 1 2 448.357 4.570 50 0 IJAALO CC1(C)CC(=O)c2c(nc(N3CC[NH+](Cc4ccccc4)CC3)nc2Nc2ccccc2)C1 ZINC000020028230 556967229 /nfs/dbraw/zinc/96/72/29/556967229.db2.gz AJNZZMBFYOWEIU-UHFFFAOYSA-N 1 2 441.579 4.698 50 0 IJAALO C[C@H](C(=O)N(c1nccs1)C1CCCCC1)[N@H+](C)Cc1ccc(Br)o1 ZINC000097287196 557013520 /nfs/dbraw/zinc/01/35/20/557013520.db2.gz FANBFBQVMSICPZ-CYBMUJFWSA-N 1 2 426.380 4.685 50 0 IJAALO C[C@H](C(=O)N(c1nccs1)C1CCCCC1)[N@@H+](C)Cc1ccc(Br)o1 ZINC000097287196 557013522 /nfs/dbraw/zinc/01/35/22/557013522.db2.gz FANBFBQVMSICPZ-CYBMUJFWSA-N 1 2 426.380 4.685 50 0 IJAALO Cc1oc(-c2cccc(C)c2)nc1CN1CC[NH+](Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000020417563 557014441 /nfs/dbraw/zinc/01/44/41/557014441.db2.gz YWKFKMGYHYONAI-UHFFFAOYSA-N 1 2 443.547 4.691 50 0 IJAALO Cc1oc(-c2cccc(C)c2)nc1C[NH+]1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000020417563 557014445 /nfs/dbraw/zinc/01/44/45/557014445.db2.gz YWKFKMGYHYONAI-UHFFFAOYSA-N 1 2 443.547 4.691 50 0 IJAALO C[C@H](NC(=O)c1ccc(F)cc1)[C@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023181246 557045309 /nfs/dbraw/zinc/04/53/09/557045309.db2.gz LBBOTFUYMWJUOG-YADARESESA-N 1 2 437.584 4.565 50 0 IJAALO C[C@@H](NC(=O)c1cccc(F)c1)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023181236 557045442 /nfs/dbraw/zinc/04/54/42/557045442.db2.gz MWWGIONUPWDDSS-DVECYGJZSA-N 1 2 437.584 4.565 50 0 IJAALO O=c1[nH]c(SCc2ccc(F)cc2Cl)nc2c1C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000033287254 557064266 /nfs/dbraw/zinc/06/42/66/557064266.db2.gz DQKGXUIHCJWLOW-UHFFFAOYSA-N 1 2 433.911 4.964 50 0 IJAALO O=c1[nH]c(SCc2ccc(F)cc2Cl)nc2c1C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000033287254 557064270 /nfs/dbraw/zinc/06/42/70/557064270.db2.gz DQKGXUIHCJWLOW-UHFFFAOYSA-N 1 2 433.911 4.964 50 0 IJAALO COc1ccc(NC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000023233803 557075532 /nfs/dbraw/zinc/07/55/32/557075532.db2.gz NOKGVUXDRIPLRX-UHFFFAOYSA-N 1 2 437.490 4.913 50 0 IJAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc(N2CCCC2)[nH+]1 ZINC000033318486 557100181 /nfs/dbraw/zinc/10/01/81/557100181.db2.gz BIXVDFCUQSYLRK-UHFFFAOYSA-N 1 2 443.960 4.583 50 0 IJAALO OCCn1c2cc(Cl)ccc2nc1C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000023983477 557129687 /nfs/dbraw/zinc/12/96/87/557129687.db2.gz KKACQJMYETZBLA-OAQYLSRUSA-N 1 2 429.998 4.953 50 0 IJAALO OCCn1c2cc(Cl)ccc2nc1C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000023983477 557129689 /nfs/dbraw/zinc/12/96/89/557129689.db2.gz KKACQJMYETZBLA-OAQYLSRUSA-N 1 2 429.998 4.953 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F ZINC000024928532 557180881 /nfs/dbraw/zinc/18/08/81/557180881.db2.gz MVEUILKNGATJOY-UHFFFAOYSA-N 1 2 447.848 4.633 50 0 IJAALO Cc1c(C(=O)c2cccc3ccccc32)c2cccc3c2n1[C@H](C[NH+]1CCOCC1)CO3 ZINC000025783468 557226210 /nfs/dbraw/zinc/22/62/10/557226210.db2.gz HQVHOQAKMCMIIM-HXUWFJFHSA-N 1 2 426.516 4.600 50 0 in-vivo IJAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)c1nnc(-c2ccccc2)o1 ZINC000026055345 557232950 /nfs/dbraw/zinc/23/29/50/557232950.db2.gz WPRIFUYMGSKYIV-GOSISDBHSA-N 1 2 446.580 4.826 50 0 IJAALO Cc1nc(COc2ccc(C)cc2)sc1C(=O)N1CC[NH+](Cc2ccccc2C)CC1 ZINC000018110784 557237587 /nfs/dbraw/zinc/23/75/87/557237587.db2.gz ZUPLEAVAHSNQSJ-UHFFFAOYSA-N 1 2 435.593 4.605 50 0 IJAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@H+]3CC=C(c4ccccc4)CC3)cc2)cc1 ZINC000014123760 557306154 /nfs/dbraw/zinc/30/61/54/557306154.db2.gz HDAFNYFZTLUXIN-UHFFFAOYSA-N 1 2 441.531 4.675 50 0 IJAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@@H+]3CC=C(c4ccccc4)CC3)cc2)cc1 ZINC000014123760 557306157 /nfs/dbraw/zinc/30/61/57/557306157.db2.gz HDAFNYFZTLUXIN-UHFFFAOYSA-N 1 2 441.531 4.675 50 0 IJAALO Cc1ccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)cc1 ZINC000033106569 557326107 /nfs/dbraw/zinc/32/61/07/557326107.db2.gz XZFSGHVGZGDURE-UHFFFAOYSA-N 1 2 425.536 4.747 50 0 IJAALO CN(C)c1cccc(C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000023331427 557344168 /nfs/dbraw/zinc/34/41/68/557344168.db2.gz ZPRGWTXAIDGEDS-VWLOTQADSA-N 1 2 433.983 4.953 50 0 IJAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc(C)cc1 ZINC000096317611 557451618 /nfs/dbraw/zinc/45/16/18/557451618.db2.gz UBJHYKPKTVQOKA-UHFFFAOYSA-N 1 2 446.595 4.692 50 0 IJAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)n1 ZINC000009573428 562973406 /nfs/dbraw/zinc/97/34/06/562973406.db2.gz VJCPNDKHQOGMEK-UHFFFAOYSA-N 1 2 443.507 4.734 50 0 IJAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)[nH+]1 ZINC000017013405 563021286 /nfs/dbraw/zinc/02/12/86/563021286.db2.gz AEYHKGGGKBVGEH-UHFFFAOYSA-N 1 2 442.317 4.737 50 0 IJAALO COc1ccc(F)cc1C[NH+]1CCN(c2ncnc3scc(-c4ccccc4)c32)CC1 ZINC000054074879 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OOHQNAYLRLLDEF-VWLOTQADSA-N 1 2 447.604 4.793 50 0 IJAALO C[C@@H](c1nc(=O)c2c(-c3cccs3)csc2[nH]1)[N@H+](C)Cc1ccc2c(c1)OCCO2 ZINC000012913583 526179734 /nfs/dbraw/zinc/17/97/34/526179734.db2.gz QNMQBNKPYKPMDI-ZDUSSCGKSA-N 1 2 439.562 4.677 50 0 IJAALO C[C@@H](c1nc(=O)c2c(-c3cccs3)csc2[nH]1)[N@@H+](C)Cc1ccc2c(c1)OCCO2 ZINC000012913583 526179744 /nfs/dbraw/zinc/17/97/44/526179744.db2.gz QNMQBNKPYKPMDI-ZDUSSCGKSA-N 1 2 439.562 4.677 50 0 IJAALO O=C(CCSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1cccc(Cl)c1 ZINC000012766600 526546090 /nfs/dbraw/zinc/54/60/90/526546090.db2.gz MAJMSRFYRLKCOP-UHFFFAOYSA-N 1 2 441.988 4.637 50 0 IJAALO Cc1nc(-c2ccccc2Cl)sc1C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020713809 526606455 /nfs/dbraw/zinc/60/64/55/526606455.db2.gz XXTVDYBLIWVGKL-UHFFFAOYSA-N 1 2 427.957 4.856 50 0 IJAALO Cc1oc(-c2ccc(C(=O)NCCC(C)C)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785913 526728279 /nfs/dbraw/zinc/72/82/79/526728279.db2.gz NMSWLXIUIXGBQQ-UHFFFAOYSA-N 1 2 446.595 4.748 50 0 IJAALO O=C(NCc1ccccc1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021158771 526732560 /nfs/dbraw/zinc/73/25/60/526732560.db2.gz MQXPVFWPCYWWKW-UHFFFAOYSA-N 1 2 442.538 4.757 50 0 IJAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1F ZINC000012745292 526755004 /nfs/dbraw/zinc/75/50/04/526755004.db2.gz ZOYNMOUGJKSUBD-GOSISDBHSA-N 1 2 449.320 4.525 50 0 IJAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1F ZINC000012745292 526755007 /nfs/dbraw/zinc/75/50/07/526755007.db2.gz ZOYNMOUGJKSUBD-GOSISDBHSA-N 1 2 449.320 4.525 50 0 IJAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)Nc1ccc(Oc2ccccc2Cl)cc1 ZINC000012537292 526783823 /nfs/dbraw/zinc/78/38/23/526783823.db2.gz SCKMTQPPZCNDBZ-UHFFFAOYSA-N 1 2 437.927 4.599 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1 ZINC000012629038 527169338 /nfs/dbraw/zinc/16/93/38/527169338.db2.gz ROEOKQZUJYQXEK-UHFFFAOYSA-N 1 2 438.940 4.742 50 0 IJAALO O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022924350 527203610 /nfs/dbraw/zinc/20/36/10/527203610.db2.gz LSPBUDHYJFFYGD-ZRFNAWPJSA-N 1 2 429.539 4.837 50 0 IJAALO O=c1nc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)[nH]c2scc(-c3ccccc3)c21 ZINC000012676258 527438680 /nfs/dbraw/zinc/43/86/80/527438680.db2.gz DTBUVWRXMWFIGP-IBGZPJMESA-N 1 2 445.544 4.760 50 0 IJAALO O=c1nc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)[nH]c2scc(-c3ccccc3)c21 ZINC000012676258 527438681 /nfs/dbraw/zinc/43/86/81/527438681.db2.gz DTBUVWRXMWFIGP-IBGZPJMESA-N 1 2 445.544 4.760 50 0 IJAALO CC1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)C[N@H+](Cc2cccn2C)CC3)CC1 ZINC000034756044 555901411 /nfs/dbraw/zinc/90/14/11/555901411.db2.gz FYQFQAQMRCGXNT-UHFFFAOYSA-N 1 2 435.547 4.541 50 0 IJAALO CC1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)C[N@@H+](Cc2cccn2C)CC3)CC1 ZINC000034756044 555901413 /nfs/dbraw/zinc/90/14/13/555901413.db2.gz FYQFQAQMRCGXNT-UHFFFAOYSA-N 1 2 435.547 4.541 50 0 IJAALO O=C(CCc1c2ccccc2[nH]c1-c1ccc(F)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000014022200 556357051 /nfs/dbraw/zinc/35/70/51/556357051.db2.gz WTKCGAPNYOVBJN-UHFFFAOYSA-N 1 2 428.511 4.650 50 0 IJAALO COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(-n3cc[nH+]c3)cc2)c(OC)c1 ZINC000014094553 556366575 /nfs/dbraw/zinc/36/65/75/556366575.db2.gz BMOZCIRCVYHVDT-XMMPIXPASA-N 1 2 426.476 4.661 50 0 IJAALO CCCCOc1ccccc1C(=O)NC[C@@H](c1ccc(C(C)(C)C)cc1)[NH+]1CCOCC1 ZINC000028292063 556450306 /nfs/dbraw/zinc/45/03/06/556450306.db2.gz BAUUBHMLYWCSQJ-DEOSSOPVSA-N 1 2 438.612 4.966 50 0 IJAALO COc1ccc(C[N@H+](C)Cc2nc(C(c3ccccc3)c3ccccc3)no2)cc1OC ZINC000014979041 556469913 /nfs/dbraw/zinc/46/99/13/556469913.db2.gz VILWPCBLCMNRBK-UHFFFAOYSA-N 1 2 429.520 4.899 50 0 IJAALO COc1ccc(C[N@@H+](C)Cc2nc(C(c3ccccc3)c3ccccc3)no2)cc1OC ZINC000014979041 556469916 /nfs/dbraw/zinc/46/99/16/556469916.db2.gz VILWPCBLCMNRBK-UHFFFAOYSA-N 1 2 429.520 4.899 50 0 IJAALO CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CC[NH+](Cc2nc3ccccc3[nH]2)CC1 ZINC000015063858 556491476 /nfs/dbraw/zinc/49/14/76/556491476.db2.gz GXIGOHWENGWMRA-UHFFFAOYSA-N 1 2 445.485 4.970 50 0 IJAALO CC1CC[NH+](Cc2csc(NC(=O)COc3ccc(Oc4ccccn4)cc3)n2)CC1 ZINC000030583004 556498662 /nfs/dbraw/zinc/49/86/62/556498662.db2.gz IKVLUAVVMQFMNC-UHFFFAOYSA-N 1 2 438.553 4.580 50 0 IJAALO CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000030893917 556514945 /nfs/dbraw/zinc/51/49/45/556514945.db2.gz SVVVLSSPMYOKFW-UHFFFAOYSA-N 1 2 431.517 4.628 50 0 IJAALO COc1ccc(C)cc1NC(=O)[C@H]([NH2+][C@H](Cn1cccn1)c1ccccc1)c1ccccc1 ZINC000072294895 556517666 /nfs/dbraw/zinc/51/76/66/556517666.db2.gz YYJLYNIWPJREAU-AOYPEHQESA-N 1 2 440.547 4.911 50 0 IJAALO COc1ccc([C@H]2CCC[N@@H+]2Cc2cc(OC)c(OC)cc2Br)c(OC)c1 ZINC000015367305 556523413 /nfs/dbraw/zinc/52/34/13/556523413.db2.gz KYFPJTIISXLMTD-GOSISDBHSA-N 1 2 436.346 4.821 50 0 IJAALO COc1ccc([C@H]2CCC[N@H+]2Cc2cc(OC)c(OC)cc2Br)c(OC)c1 ZINC000015367305 556523414 /nfs/dbraw/zinc/52/34/14/556523414.db2.gz KYFPJTIISXLMTD-GOSISDBHSA-N 1 2 436.346 4.821 50 0 IJAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)Nc2cccc(-c3csc(C)n3)c2)c(OC)c1 ZINC000015518984 556532836 /nfs/dbraw/zinc/53/28/36/556532836.db2.gz WOYMVQNVIPZXRF-JOCHJYFZSA-N 1 2 437.565 4.911 50 0 IJAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)Nc2cccc(-c3csc(C)n3)c2)c(OC)c1 ZINC000015518984 556532841 /nfs/dbraw/zinc/53/28/41/556532841.db2.gz WOYMVQNVIPZXRF-JOCHJYFZSA-N 1 2 437.565 4.911 50 0 IJAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000015548818 556534359 /nfs/dbraw/zinc/53/43/59/556534359.db2.gz FFWUSBLZMVKOIN-NPMXOYFQSA-N 1 2 437.590 4.521 50 0 IJAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000015548818 556534364 /nfs/dbraw/zinc/53/43/64/556534364.db2.gz FFWUSBLZMVKOIN-NPMXOYFQSA-N 1 2 437.590 4.521 50 0 IJAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013654658 556545655 /nfs/dbraw/zinc/54/56/55/556545655.db2.gz SWFYXSGFPPOEFB-NIJIEXERSA-N 1 2 440.927 4.916 50 0 IJAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccc(F)cc12 ZINC000013654658 556545660 /nfs/dbraw/zinc/54/56/60/556545660.db2.gz SWFYXSGFPPOEFB-NIJIEXERSA-N 1 2 440.927 4.916 50 0 IJAALO COc1cc(C)c(NC(=O)[C@@H](c2cccc(Br)c2)[NH+]2CCCC2)cc1OC ZINC000072306872 556560633 /nfs/dbraw/zinc/56/06/33/556560633.db2.gz JHYRAHVDAPXODT-HXUWFJFHSA-N 1 2 433.346 4.550 50 0 IJAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccccc1-c1ccc(Cn2cccn2)cc1 ZINC000032907946 556563852 /nfs/dbraw/zinc/56/38/52/556563852.db2.gz QMJGIKDQLOSGME-UHFFFAOYSA-N 1 2 447.542 4.773 50 0 IJAALO COc1ccc([C@H]2CCC[N@@H+]2Cc2nc(-c3cccc(Br)c3)no2)c(OC)c1 ZINC000016382583 556604111 /nfs/dbraw/zinc/60/41/11/556604111.db2.gz BMXKFERSGHGIOV-GOSISDBHSA-N 1 2 444.329 4.853 50 0 IJAALO COc1ccc([C@H]2CCC[N@H+]2Cc2nc(-c3cccc(Br)c3)no2)c(OC)c1 ZINC000016382583 556604114 /nfs/dbraw/zinc/60/41/14/556604114.db2.gz BMXKFERSGHGIOV-GOSISDBHSA-N 1 2 444.329 4.853 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3ccccc3C)CC2)cc1 ZINC000033673571 556620684 /nfs/dbraw/zinc/62/06/84/556620684.db2.gz BYQIQNLWBXQOLD-UHFFFAOYSA-N 1 2 429.568 4.655 50 0 IJAALO Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)[N@H+](C)Cc1ccc(Br)cc1 ZINC000016677720 556622622 /nfs/dbraw/zinc/62/26/22/556622622.db2.gz NQNVBKMOPBGPLE-QFIPXVFZSA-N 1 2 448.368 4.955 50 0 IJAALO Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)[N@@H+](C)Cc1ccc(Br)cc1 ZINC000016677720 556622624 /nfs/dbraw/zinc/62/26/24/556622624.db2.gz NQNVBKMOPBGPLE-QFIPXVFZSA-N 1 2 448.368 4.955 50 0 IJAALO Cc1cc(Br)cc(Cl)c1OCC(=O)N[C@@H](Cc1[nH]cc[nH+]1)c1ccccc1 ZINC000010643924 556691082 /nfs/dbraw/zinc/69/10/82/556691082.db2.gz MZOVKFTVSCDSSQ-KRWDZBQOSA-N 1 2 448.748 4.613 50 0 IJAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2ncnc3sc4c(c32)CCCC4)CC1 ZINC000054290446 556729741 /nfs/dbraw/zinc/72/97/41/556729741.db2.gz CNVDQHWADRVSTP-UHFFFAOYSA-N 1 2 428.989 4.554 50 0 IJAALO C[NH+]1CCN(C(=O)c2c3c(sc2NC(=O)c2cccs2)C[C@@H](C(C)(C)C)CC3)CC1 ZINC000055480141 556741613 /nfs/dbraw/zinc/74/16/13/556741613.db2.gz HRZYTRVOYRNRLM-HNNXBMFYSA-N 1 2 445.654 4.601 50 0 IJAALO Cc1noc(C)c1COc1ccc(C(=O)NC[C@H](c2c(F)cccc2Cl)[NH+](C)C)cc1 ZINC000058169368 556767792 /nfs/dbraw/zinc/76/77/92/556767792.db2.gz OMDLYRIAJHRZTJ-OAQYLSRUSA-N 1 2 445.922 4.696 50 0 IJAALO C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000059404351 556799793 /nfs/dbraw/zinc/79/97/93/556799793.db2.gz QQHRAYIQJYGMOS-HNNXBMFYSA-N 1 2 434.437 4.773 50 0 IJAALO Cc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019800496 556917523 /nfs/dbraw/zinc/91/75/23/556917523.db2.gz VDGFVSCKSJTPNU-UHFFFAOYSA-N 1 2 440.996 4.744 50 0 IJAALO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccco2)[NH+]2CCOCC2)cc1 ZINC000020192392 556996611 /nfs/dbraw/zinc/99/66/11/556996611.db2.gz NMERSNKCXPQLQJ-OAQYLSRUSA-N 1 2 426.538 4.640 50 0 IJAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccccc4F)n(-c4ccccc4)c(=O)c23)C1 ZINC000020391005 557012846 /nfs/dbraw/zinc/01/28/46/557012846.db2.gz NVDQROLEKWZQMV-UHFFFAOYSA-N 1 2 437.565 4.867 50 0 IJAALO C[N@H+]1CCc2c(sc3nc(SCc4ccccc4F)n(-c4ccccc4)c(=O)c23)C1 ZINC000020391005 557012847 /nfs/dbraw/zinc/01/28/47/557012847.db2.gz NVDQROLEKWZQMV-UHFFFAOYSA-N 1 2 437.565 4.867 50 0 IJAALO Fc1ccc([C@@H](CNc2ncnc3sc4c(c32)CCCCC4)[NH+]2CCOCC2)cc1 ZINC000021742367 557026094 /nfs/dbraw/zinc/02/60/94/557026094.db2.gz JZBDKFXXHTXLPE-LJQANCHMSA-N 1 2 426.561 4.585 50 0 IJAALO C[C@H](NC(=O)c1cccc(F)c1)[C@@H](c1cccs1)[NH+]1CCN(Cc2ccccc2)CC1 ZINC000023181239 557045295 /nfs/dbraw/zinc/04/52/95/557045295.db2.gz MWWGIONUPWDDSS-CYFREDJKSA-N 1 2 437.584 4.565 50 0 IJAALO Cc1ccc(NC(=O)c2nnc(CN3CC[NH+](Cc4ccc(C(C)C)cc4)CC3)s2)cc1 ZINC000022931410 557050141 /nfs/dbraw/zinc/05/01/41/557050141.db2.gz SUKJGACDVHZMAK-UHFFFAOYSA-N 1 2 449.624 4.540 50 0 IJAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2nccc3sc(C)cc32)C1)c1ccccc1 ZINC000033299611 557078338 /nfs/dbraw/zinc/07/83/38/557078338.db2.gz HFEPUSOAFLTLDW-FQEVSTJZSA-N 1 2 436.625 4.854 50 0 IJAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN(c2nccc3sc(C)cc32)C1)c1ccccc1 ZINC000033299611 557078341 /nfs/dbraw/zinc/07/83/41/557078341.db2.gz HFEPUSOAFLTLDW-FQEVSTJZSA-N 1 2 436.625 4.854 50 0 IJAALO O=C(C[NH+]1CCC(c2nc(-c3ccc(F)cc3)no2)CC1)Nc1ccccc1C(F)(F)F ZINC000049403419 557098936 /nfs/dbraw/zinc/09/89/36/557098936.db2.gz PRDGYRAIRZSOSW-UHFFFAOYSA-N 1 2 448.420 4.713 50 0 IJAALO Cc1sc2[nH]c(C[N@H+](C)C[C@@H]3COc4ccccc4O3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000023955885 557127531 /nfs/dbraw/zinc/12/75/31/557127531.db2.gz LXTQZGWCNFJXDI-GOSISDBHSA-N 1 2 447.560 4.540 50 0 IJAALO Cc1sc2[nH]c(C[N@@H+](C)C[C@@H]3COc4ccccc4O3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000023955885 557127535 /nfs/dbraw/zinc/12/75/35/557127535.db2.gz LXTQZGWCNFJXDI-GOSISDBHSA-N 1 2 447.560 4.540 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](Cc1nc(-c3ccsc3)no1)CC2 ZINC000023983314 557129674 /nfs/dbraw/zinc/12/96/74/557129674.db2.gz LCAUNPGHITVAQA-HSZRJFAPSA-N 1 2 433.533 4.963 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](Cc1nc(-c3ccsc3)no1)CC2 ZINC000023983314 557129675 /nfs/dbraw/zinc/12/96/75/557129675.db2.gz LCAUNPGHITVAQA-HSZRJFAPSA-N 1 2 433.533 4.963 50 0 IJAALO COc1ccccc1C[N@H+](Cc1cccs1)Cc1cc(=O)n2cc(Cl)ccc2n1 ZINC000024816526 557168749 /nfs/dbraw/zinc/16/87/49/557168749.db2.gz YLPXRXQRWVHPEB-UHFFFAOYSA-N 1 2 425.941 4.620 50 0 IJAALO COc1ccccc1C[N@@H+](Cc1cccs1)Cc1cc(=O)n2cc(Cl)ccc2n1 ZINC000024816526 557168750 /nfs/dbraw/zinc/16/87/50/557168750.db2.gz YLPXRXQRWVHPEB-UHFFFAOYSA-N 1 2 425.941 4.620 50 0 IJAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317069 557198832 /nfs/dbraw/zinc/19/88/32/557198832.db2.gz KOOCXPIAMPDTSU-KRWDZBQOSA-N 1 2 436.531 4.584 50 0 IJAALO COc1ccc2c(c1)C1=C([C@H](c3ccc(C)cc3)O2)[C@H](c2ccc(F)cc2)N2NC=NC2=[NH+]1 ZINC000025783853 557226465 /nfs/dbraw/zinc/22/64/65/557226465.db2.gz ZYXIFFHDPZZVEO-DQEYMECFSA-N 1 2 440.478 4.947 50 0 IJAALO C[C@@H](c1nc2ccccc2s1)[NH+]1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 ZINC000026892301 557250097 /nfs/dbraw/zinc/25/00/97/557250097.db2.gz ONEVHQLPFXYNHN-HNNXBMFYSA-N 1 2 439.972 4.879 50 0 IJAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)N[C@@H](c1cccs1)c1ccccc1 ZINC000102532363 557343440 /nfs/dbraw/zinc/34/34/40/557343440.db2.gz UQGVRUUVPVDYBT-HFZDXXHNSA-N 1 2 448.588 4.952 50 0 IJAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)N[C@@H](c1cccs1)c1ccccc1 ZINC000102532363 557343442 /nfs/dbraw/zinc/34/34/42/557343442.db2.gz UQGVRUUVPVDYBT-HFZDXXHNSA-N 1 2 448.588 4.952 50 0 IJAALO COC(=O)c1ccc(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023335408 557350240 /nfs/dbraw/zinc/35/02/40/557350240.db2.gz TWHZLKWTOUQWAR-XMMPIXPASA-N 1 2 448.950 4.674 50 0 IJAALO O=C(c1c[nH]c2ccccc21)[C@@H]([NH2+]Cc1ccccc1CN1CCOCC1)c1ccccc1 ZINC000023968588 557389722 /nfs/dbraw/zinc/38/97/22/557389722.db2.gz IUKIWEZWIACVNX-MHZLTWQESA-N 1 2 439.559 4.714 50 0 IJAALO CCc1cc(N(CC)CC)nc(SCc2cccc(C(=O)NCc3ccncc3)c2)[nH+]1 ZINC000096211149 557450079 /nfs/dbraw/zinc/45/00/79/557450079.db2.gz QPOLQLDDAKFRTB-UHFFFAOYSA-N 1 2 435.597 4.503 50 0 IJAALO CC[C@@H](c1nnc(SCC(=O)c2cc(C)sc2C)n1Cc1ccccc1)[NH+](C)C ZINC000024984486 557828725 /nfs/dbraw/zinc/82/87/25/557828725.db2.gz QDYFYOXLTIXQBQ-IBGZPJMESA-N 1 2 428.627 4.992 50 0 IJAALO O=S(=O)(NC[C@@H](c1ccc(F)cc1F)[NH+]1CCCC1)c1ccc(-c2ccccc2)cc1 ZINC000238936977 557842056 /nfs/dbraw/zinc/84/20/56/557842056.db2.gz SRKRDYMEODCGPI-DEOSSOPVSA-N 1 2 442.531 4.747 50 0 IJAALO Cn1cc(CN2CC[NH+](Cc3cccnc3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000023374876 568613567 /nfs/dbraw/zinc/61/35/67/568613567.db2.gz FIVBJHJWUYKAEN-UHFFFAOYSA-N 1 2 439.563 4.592 50 0 IJAALO CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)C[C@@H](C)S4)cc2)CC1 ZINC000015730981 568814362 /nfs/dbraw/zinc/81/43/62/568814362.db2.gz WMDFKHQSDUAJRQ-MRXNPFEDSA-N 1 2 445.610 4.547 50 0 IJAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000015870632 568851975 /nfs/dbraw/zinc/85/19/75/568851975.db2.gz VPCBIDYZXAMHAT-UHFFFAOYSA-N 1 2 425.941 4.813 50 0 IJAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000013010369 568899807 /nfs/dbraw/zinc/89/98/07/568899807.db2.gz GJLGYMYJJJNRER-UHFFFAOYSA-N 1 2 444.453 4.728 50 0 IJAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[N@H+](C)C[C@H]1COc2ccccc2O1 ZINC000241776834 568912325 /nfs/dbraw/zinc/91/23/25/568912325.db2.gz RTBCDLOXEBUOGT-CPJSRVTESA-N 1 2 432.520 4.537 50 0 IJAALO CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000241776834 568912328 /nfs/dbraw/zinc/91/23/28/568912328.db2.gz RTBCDLOXEBUOGT-CPJSRVTESA-N 1 2 432.520 4.537 50 0 IJAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)[N@H+](C)C[C@H]1COc2ccccc2O1 ZINC000241776835 568912368 /nfs/dbraw/zinc/91/23/68/568912368.db2.gz RTBCDLOXEBUOGT-NBGIEHNGSA-N 1 2 432.520 4.537 50 0 IJAALO CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000241776835 568912370 /nfs/dbraw/zinc/91/23/70/568912370.db2.gz RTBCDLOXEBUOGT-NBGIEHNGSA-N 1 2 432.520 4.537 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3c(C)cccc3C)CC2)cc1 ZINC000035769338 568919856 /nfs/dbraw/zinc/91/98/56/568919856.db2.gz BCUNDTJPVSIBIH-UHFFFAOYSA-N 1 2 443.595 4.964 50 0 IJAALO Cc1cccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)c1 ZINC000017135503 569174400 /nfs/dbraw/zinc/17/44/00/569174400.db2.gz RVGQABWGPYGOGN-UHFFFAOYSA-N 1 2 437.569 4.628 50 0 IJAALO COc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@@H]2c1ccccc1OC ZINC000000638211 569185390 /nfs/dbraw/zinc/18/53/90/569185390.db2.gz VAIPNOUCMFOSDK-LOSJGSFVSA-N 1 2 438.487 4.508 50 0 IJAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(C)c1C[NH2+]CSc1ccccc1 ZINC000514265612 569286121 /nfs/dbraw/zinc/28/61/21/569286121.db2.gz WLTGGQCCWIJOHV-UHFFFAOYSA-N 1 2 449.370 4.663 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 ZINC000002444886 569304401 /nfs/dbraw/zinc/30/44/01/569304401.db2.gz TWWBCCXPAQIUMA-UHFFFAOYSA-N 1 2 430.320 4.853 50 0 IJAALO C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000013096148 569309430 /nfs/dbraw/zinc/30/94/30/569309430.db2.gz KHYPAJBTBSQLFV-OAHLLOKOSA-N 1 2 427.957 4.761 50 0 IJAALO C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000013096148 569309432 /nfs/dbraw/zinc/30/94/32/569309432.db2.gz KHYPAJBTBSQLFV-OAHLLOKOSA-N 1 2 427.957 4.761 50 0 IJAALO Cc1ncc(C[N@@H+]2CCc3ccccc3C2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc21 ZINC000095478686 569373549 /nfs/dbraw/zinc/37/35/49/569373549.db2.gz FSDZWXSNFQZSAG-UHFFFAOYSA-N 1 2 440.499 4.697 50 0 IJAALO Cc1ncc(C[N@H+]2CCc3ccccc3C2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc21 ZINC000095478686 569373550 /nfs/dbraw/zinc/37/35/50/569373550.db2.gz FSDZWXSNFQZSAG-UHFFFAOYSA-N 1 2 440.499 4.697 50 0 IJAALO Cc1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2ccccc2F)c(C(C)(C)C)[nH+]1 ZINC000096203424 569386331 /nfs/dbraw/zinc/38/63/31/569386331.db2.gz SUCOLPHXKCZYJL-UHFFFAOYSA-N 1 2 426.580 4.507 50 0 IJAALO CCc1cc(N(CC)CC)nc(SCc2cccc(C(=O)NCCc3ccccn3)c2)[nH+]1 ZINC000096211151 569386552 /nfs/dbraw/zinc/38/65/52/569386552.db2.gz UKJUIKWWORJIEG-UHFFFAOYSA-N 1 2 449.624 4.545 50 0 IJAALO CC[C@@H](C)c1nc(N2CCN(C(=O)C3CCC3)CC2)c(Cc2cc(C)ccc2C)c(C)[nH+]1 ZINC000096316958 569393064 /nfs/dbraw/zinc/39/30/64/569393064.db2.gz CIFFNTQLRCOLKA-LJQANCHMSA-N 1 2 434.628 4.955 50 0 IJAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2cccc(C)c2)c(C)[nH+]1 ZINC000096317469 569393432 /nfs/dbraw/zinc/39/34/32/569393432.db2.gz XTOBAFCQBMFVBD-IBGZPJMESA-N 1 2 432.568 4.753 50 0 IJAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317596 569393531 /nfs/dbraw/zinc/39/35/31/569393531.db2.gz AEBQYWQYRNLVNU-UHFFFAOYSA-N 1 2 445.394 4.619 50 0 IJAALO O=C(c1ccc(COc2cccc(Cl)c2Cl)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000028227846 569409135 /nfs/dbraw/zinc/40/91/35/569409135.db2.gz SRMRQRFIKBTDJK-UHFFFAOYSA-N 1 2 432.307 4.523 50 0 IJAALO C[N@H+](Cc1cnn(Cc2ccccc2)c1)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000057293313 569430423 /nfs/dbraw/zinc/43/04/23/569430423.db2.gz LOJAIJUUGFOBLH-VWLOTQADSA-N 1 2 428.511 4.882 50 0 IJAALO C[N@@H+](Cc1cnn(Cc2ccccc2)c1)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000057293313 569430424 /nfs/dbraw/zinc/43/04/24/569430424.db2.gz LOJAIJUUGFOBLH-VWLOTQADSA-N 1 2 428.511 4.882 50 0 IJAALO COCCn1c(-c2ccncc2)nn(C[NH+](Cc2ccccc2)Cc2ccccc2)c1=S ZINC000057556837 569439819 /nfs/dbraw/zinc/43/98/19/569439819.db2.gz KQSOWWBBQSSEPQ-UHFFFAOYSA-N 1 2 445.592 4.782 50 0 IJAALO O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(OCc2ccccc2)cc1 ZINC000058139180 569448431 /nfs/dbraw/zinc/44/84/31/569448431.db2.gz TZHHHPDDLIWYLT-UHFFFAOYSA-N 1 2 435.955 4.680 50 0 IJAALO CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000032350812 569461410 /nfs/dbraw/zinc/46/14/10/569461410.db2.gz OBUZTRKPWMVHBI-HXUWFJFHSA-N 1 2 445.544 4.539 50 0 IJAALO C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000067194173 569464391 /nfs/dbraw/zinc/46/43/91/569464391.db2.gz SKDZFCWTLYTADS-ZDUSSCGKSA-N 1 2 429.845 4.647 50 0 IJAALO C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000067194175 569464415 /nfs/dbraw/zinc/46/44/15/569464415.db2.gz SKDZFCWTLYTADS-CYBMUJFWSA-N 1 2 429.845 4.647 50 0 IJAALO Cc1ccc(N2CCN(c3c(C(=O)N4CCCC4)c[nH+]c4ccc(F)cc43)CC2)c(C)c1 ZINC000067287975 569467357 /nfs/dbraw/zinc/46/73/57/569467357.db2.gz UJALLCNLVCTSNQ-UHFFFAOYSA-N 1 2 432.543 4.553 50 0 IJAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)c(C)c1 ZINC000009228205 569513633 /nfs/dbraw/zinc/51/36/33/569513633.db2.gz UFSYNHPZSPZHRH-UHFFFAOYSA-N 1 2 429.542 4.614 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 ZINC000009308313 569521456 /nfs/dbraw/zinc/52/14/56/569521456.db2.gz UPZSUSZREWLIQC-UHFFFAOYSA-N 1 2 444.347 4.912 50 0 IJAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)NCc1ccccc1Cl ZINC000009517690 569543657 /nfs/dbraw/zinc/54/36/57/569543657.db2.gz DLEDYTLGTYXCRI-UHFFFAOYSA-N 1 2 444.347 4.531 50 0 IJAALO C[C@H](NC(=O)c1ccccc1OCCOc1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009635258 569554592 /nfs/dbraw/zinc/55/45/92/569554592.db2.gz KYVWPPZLSIWVQM-FQEVSTJZSA-N 1 2 427.504 4.821 50 0 IJAALO c1ccc(Cn2c(C[NH+]3CCCCC3)nnc2SCc2nnc(-c3ccccc3)o2)cc1 ZINC000010287763 569580561 /nfs/dbraw/zinc/58/05/61/569580561.db2.gz QRIVOKJVXBFGDZ-UHFFFAOYSA-N 1 2 446.580 4.655 50 0 IJAALO Cc1ccc(C)c2sc(N(CCCn3cc[nH+]c3)C(=O)c3ccc4c(c3)OCCO4)nc21 ZINC000010381607 569581693 /nfs/dbraw/zinc/58/16/93/569581693.db2.gz RDHJJCRLJJLTNF-UHFFFAOYSA-N 1 2 448.548 4.618 50 0 IJAALO CCc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 ZINC000010381572 569581726 /nfs/dbraw/zinc/58/17/26/569581726.db2.gz UMBRDDJVBZLSKF-UHFFFAOYSA-N 1 2 448.548 4.564 50 0 IJAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccco3)CC2)c1 ZINC000009847678 193905946 /nfs/dbraw/zinc/90/59/46/193905946.db2.gz DAADQPBVMQEVLJ-UHFFFAOYSA-N 1 2 428.536 4.519 50 0 IJAALO COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000009512381 132232281 /nfs/dbraw/zinc/23/22/81/132232281.db2.gz JSOKLEACFCWRPB-UHFFFAOYSA-N 1 2 440.547 4.520 50 0 IJAALO Cc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cc(C)ccc3C)CC2)cc1 ZINC000006837107 132279572 /nfs/dbraw/zinc/27/95/72/132279572.db2.gz KUUKLLHSUIINBJ-UHFFFAOYSA-N 1 2 428.580 4.572 50 0 IJAALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[N@H+](C)Cc2ccccc2N2CCOCC2)cc1 ZINC000008133156 132280940 /nfs/dbraw/zinc/28/09/40/132280940.db2.gz HKKRXFZASFYDGD-SANMLTNESA-N 1 2 429.564 4.643 50 0 IJAALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[N@@H+](C)Cc2ccccc2N2CCOCC2)cc1 ZINC000008133156 132280941 /nfs/dbraw/zinc/28/09/41/132280941.db2.gz HKKRXFZASFYDGD-SANMLTNESA-N 1 2 429.564 4.643 50 0 IJAALO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc([NH+]2CCC(C)CC2)cc1 ZINC000009228227 132310043 /nfs/dbraw/zinc/31/00/43/132310043.db2.gz SDRYWEOPRARSML-UHFFFAOYSA-N 1 2 441.553 4.696 50 0 IJAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCc3ccc(F)cc3)cc12 ZINC000009597988 132322774 /nfs/dbraw/zinc/32/27/74/132322774.db2.gz JPCLEVUNKJNZNF-UHFFFAOYSA-N 1 2 448.542 4.708 50 0 IJAALO CC(C)c1cc(N2CCCC2)nc(SCc2ccc(C(=O)NCc3ccccn3)cc2)[nH+]1 ZINC000036049742 519833148 /nfs/dbraw/zinc/83/31/48/519833148.db2.gz DDALSNDRXYDPTQ-UHFFFAOYSA-N 1 2 447.608 4.818 50 0 IJAALO CCCc1cc(C[N@H+](C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)[nH]n1 ZINC000012200208 521364570 /nfs/dbraw/zinc/36/45/70/521364570.db2.gz ICKQDSSVIHZIRG-UHFFFAOYSA-N 1 2 443.551 4.635 50 0 IJAALO CCCc1cc(C[N@@H+](C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)[nH]n1 ZINC000012200208 521364576 /nfs/dbraw/zinc/36/45/76/521364576.db2.gz ICKQDSSVIHZIRG-UHFFFAOYSA-N 1 2 443.551 4.635 50 0 IJAALO CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)C[N@H+](C)Cc1ccc(F)cc1 ZINC000012594974 521609415 /nfs/dbraw/zinc/60/94/15/521609415.db2.gz WEXOQWYOGVKDLS-UHFFFAOYSA-N 1 2 426.513 4.801 50 0 IJAALO CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)C[N@@H+](C)Cc1ccc(F)cc1 ZINC000012594974 521609417 /nfs/dbraw/zinc/60/94/17/521609417.db2.gz WEXOQWYOGVKDLS-UHFFFAOYSA-N 1 2 426.513 4.801 50 0 IJAALO CCN1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=S)Nc2cccc(Cl)c2C)CC1 ZINC000022785128 521693099 /nfs/dbraw/zinc/69/30/99/521693099.db2.gz KDQPKRGRBQSAQF-OXJNMPFZSA-N 1 2 437.078 4.764 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[NH+]1CCC(C)CC1)S2 ZINC000022853296 522533660 /nfs/dbraw/zinc/53/36/60/522533660.db2.gz WMTIIEVLLNLCNA-MRXNPFEDSA-N 1 2 435.391 4.643 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(CC)cc1)[NH+]1CCN(c3ccccc3)CC1)S2 ZINC000022854553 522535004 /nfs/dbraw/zinc/53/50/04/522535004.db2.gz UCRLCHRYJLJSQH-JOCHJYFZSA-N 1 2 447.608 4.533 50 0 IJAALO CC[C@H](c1nnc(S[C@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)n1Cc1ccccc1)[NH+](C)C ZINC000012569544 522981132 /nfs/dbraw/zinc/98/11/32/522981132.db2.gz CMJQKJBYBWXGRB-CTAFRAEOSA-N 1 2 443.661 4.609 50 0 IJAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+]2CCC[C@@H]2c2nonc2C)c(F)c1 ZINC000020543129 523244683 /nfs/dbraw/zinc/24/46/83/523244683.db2.gz VOVPUARMLPJVNM-JOCHJYFZSA-N 1 2 433.487 4.716 50 0 IJAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+]2CCC[C@@H]2c2nonc2C)c(F)c1 ZINC000020543129 523244692 /nfs/dbraw/zinc/24/46/92/523244692.db2.gz VOVPUARMLPJVNM-JOCHJYFZSA-N 1 2 433.487 4.716 50 0 IJAALO COc1ccc(-n2c(-c3ccncc3)nn(C[N@H+](C)Cc3ccc(C)cc3)c2=S)cc1 ZINC000012552326 523306236 /nfs/dbraw/zinc/30/62/36/523306236.db2.gz QIKKVLMFHUGDTN-UHFFFAOYSA-N 1 2 431.565 4.872 50 0 IJAALO COc1ccc(-n2c(-c3ccncc3)nn(C[N@@H+](C)Cc3ccc(C)cc3)c2=S)cc1 ZINC000012552326 523306249 /nfs/dbraw/zinc/30/62/49/523306249.db2.gz QIKKVLMFHUGDTN-UHFFFAOYSA-N 1 2 431.565 4.872 50 0 IJAALO COc1ccc(C(=O)C2CC[NH+](Cn3ccn(-c4ccc(OC)cc4)c3=S)CC2)cc1 ZINC000012544052 523575459 /nfs/dbraw/zinc/57/54/59/523575459.db2.gz PZODHIVUKFWAAC-UHFFFAOYSA-N 1 2 437.565 4.578 50 0 IJAALO Cc1cc(C)cc(NC(=O)Nc2ccc(Nc3cc(N4CCOCC4)[nH+]c(C)n3)cc2)c1 ZINC000021795622 524429556 /nfs/dbraw/zinc/42/95/56/524429556.db2.gz TYBGGCNWJUZKFH-UHFFFAOYSA-N 1 2 432.528 4.626 50 0 IJAALO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)c2cccs2)CC1 ZINC000020857494 524562835 /nfs/dbraw/zinc/56/28/35/524562835.db2.gz JYRPPMBVPIGWJP-VGSWGCGISA-N 1 2 441.622 4.500 50 0 IJAALO COc1ccc([C@@H](NC(=O)c2cc3c(s2)-c2ccccc2CC3)c2[nH+]ccn2C)cc1 ZINC000012573371 525199355 /nfs/dbraw/zinc/19/93/55/525199355.db2.gz QJTIFBWHRMYYJI-JOCHJYFZSA-N 1 2 429.545 4.775 50 0 IJAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2cccs2)CC1 ZINC000021160302 525212157 /nfs/dbraw/zinc/21/21/57/525212157.db2.gz NUMHCLWYVJZNBT-UHFFFAOYSA-N 1 2 444.604 4.987 50 0 IJAALO C[C@H](NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012589791 525222935 /nfs/dbraw/zinc/22/29/35/525222935.db2.gz JHKJFGSTHGZPJD-BVZFJXPGSA-N 1 2 437.499 4.818 50 0 IJAALO C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1nc(C[N@@H+]2CCC[C@@H](C)C2)cs1 ZINC000012759704 525919106 /nfs/dbraw/zinc/91/91/06/525919106.db2.gz BZTHQELGQGOTPY-ZIAGYGMSSA-N 1 2 438.391 4.544 50 0 IJAALO C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1nc(C[N@H+]2CCC[C@@H](C)C2)cs1 ZINC000012759704 525919114 /nfs/dbraw/zinc/91/91/14/525919114.db2.gz BZTHQELGQGOTPY-ZIAGYGMSSA-N 1 2 438.391 4.544 50 0 IJAALO Cc1c2cc(Br)ccc2oc1C(=O)N[C@@H](c1[nH+]ccn1C)c1ccccc1F ZINC000012558959 525940248 /nfs/dbraw/zinc/94/02/48/525940248.db2.gz UBJANIHOTZAITJ-GOSISDBHSA-N 1 2 442.288 4.896 50 0 IJAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCC[C@@H](C(=O)c2cccnc2)C1 ZINC000012458907 526728138 /nfs/dbraw/zinc/72/81/38/526728138.db2.gz SKFFRVPZCBMXKX-MRXNPFEDSA-N 1 2 439.899 4.522 50 0 IJAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCC[C@@H](C(=O)c2cccnc2)C1 ZINC000012458907 526728140 /nfs/dbraw/zinc/72/81/40/526728140.db2.gz SKFFRVPZCBMXKX-MRXNPFEDSA-N 1 2 439.899 4.522 50 0 IJAALO O=C(COc1ccc2ccccc2c1)NC[C@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1 ZINC000022906619 526971166 /nfs/dbraw/zinc/97/11/66/526971166.db2.gz FOJOUMBOEOAYJY-HHHXNRCGSA-N 1 2 437.543 4.529 50 0 IJAALO O=C(COc1ccc2ccccc2c1)NC[C@H](c1cccnc1)[N@H+]1CCc2ccccc2C1 ZINC000022906619 526971172 /nfs/dbraw/zinc/97/11/72/526971172.db2.gz FOJOUMBOEOAYJY-HHHXNRCGSA-N 1 2 437.543 4.529 50 0 IJAALO O=C(COc1ccc2ccccc2c1)NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907083 526971709 /nfs/dbraw/zinc/97/17/09/526971709.db2.gz PCXJKQAYTQOWHJ-VWLOTQADSA-N 1 2 426.516 4.727 50 0 IJAALO O=C(COc1ccc2ccccc2c1)NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907083 526971713 /nfs/dbraw/zinc/97/17/13/526971713.db2.gz PCXJKQAYTQOWHJ-VWLOTQADSA-N 1 2 426.516 4.727 50 0 IJAALO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000012567101 527410543 /nfs/dbraw/zinc/41/05/43/527410543.db2.gz TUOYOQQMMMRICH-FGZHOGPDSA-N 1 2 436.943 4.786 50 0 IJAALO Cn1cccc1[C@H]1CCC[N@H+]1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000012567101 527410547 /nfs/dbraw/zinc/41/05/47/527410547.db2.gz TUOYOQQMMMRICH-FGZHOGPDSA-N 1 2 436.943 4.786 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)COc1ccc2oc3ccccc3c2c1)c1cccc(F)c1 ZINC000012544381 527463762 /nfs/dbraw/zinc/46/37/62/527463762.db2.gz RTVDFOCZLJOWHE-XMMPIXPASA-N 1 2 429.451 4.743 50 0 IJAALO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@@H+]3CCCC[C@@H]3C)cc2c1 ZINC000001224925 555685938 /nfs/dbraw/zinc/68/59/38/555685938.db2.gz PJQPCTCWZSQUFP-SBUREZEXSA-N 1 2 434.588 4.546 50 0 IJAALO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[N@H+]3CCCC[C@@H]3C)cc2c1 ZINC000001224925 555685939 /nfs/dbraw/zinc/68/59/39/555685939.db2.gz PJQPCTCWZSQUFP-SBUREZEXSA-N 1 2 434.588 4.546 50 0 IJAALO COc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccsc2)CC3)c1 ZINC000034755841 555901120 /nfs/dbraw/zinc/90/11/20/555901120.db2.gz KTSWCXDGRWZKEM-UHFFFAOYSA-N 1 2 436.581 4.888 50 0 IJAALO COc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccsc2)CC3)c1 ZINC000034755841 555901123 /nfs/dbraw/zinc/90/11/23/555901123.db2.gz KTSWCXDGRWZKEM-UHFFFAOYSA-N 1 2 436.581 4.888 50 0 IJAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2OC)cc1 ZINC000009288287 556272768 /nfs/dbraw/zinc/27/27/68/556272768.db2.gz LOGUFNLWRUEBAY-XMMPIXPASA-N 1 2 440.503 4.981 50 0 IJAALO O=C(Nc1ccc2c(c1)OCO2)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000014167182 556380095 /nfs/dbraw/zinc/38/00/95/556380095.db2.gz CYFFZMJNBVJEQV-UHFFFAOYSA-N 1 2 437.499 4.774 50 0 IJAALO O=C(Nc1ccc2c(c1)OCO2)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000014167182 556380098 /nfs/dbraw/zinc/38/00/98/556380098.db2.gz CYFFZMJNBVJEQV-UHFFFAOYSA-N 1 2 437.499 4.774 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1ccc(F)c(F)c1)CC2 ZINC000013041304 556447553 /nfs/dbraw/zinc/44/75/53/556447553.db2.gz AFFUYHSXFZOPLE-QHCPKHFHSA-N 1 2 444.503 4.630 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc(F)c(F)c1)CC2 ZINC000013041304 556447556 /nfs/dbraw/zinc/44/75/56/556447556.db2.gz AFFUYHSXFZOPLE-QHCPKHFHSA-N 1 2 444.503 4.630 50 0 IJAALO COc1ccc(/C=C/C[N@H+](C)Cc2nnc(SCc3ccccc3Cl)n2C)cc1 ZINC000014992356 556475558 /nfs/dbraw/zinc/47/55/58/556475558.db2.gz MCNHJBJPPRFMLF-VOTSOKGWSA-N 1 2 428.989 4.915 50 0 IJAALO COc1ccc(/C=C/C[N@@H+](C)Cc2nnc(SCc3ccccc3Cl)n2C)cc1 ZINC000014992356 556475561 /nfs/dbraw/zinc/47/55/61/556475561.db2.gz MCNHJBJPPRFMLF-VOTSOKGWSA-N 1 2 428.989 4.915 50 0 IJAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)N[C@H](c2cccs2)c2ccccc2)c(OC)c1 ZINC000013128717 556478137 /nfs/dbraw/zinc/47/81/37/556478137.db2.gz OBOLPEWJMJSTOW-BWKNWUBXSA-N 1 2 436.577 4.808 50 0 IJAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)N[C@H](c2cccs2)c2ccccc2)c(OC)c1 ZINC000013128717 556478138 /nfs/dbraw/zinc/47/81/38/556478138.db2.gz OBOLPEWJMJSTOW-BWKNWUBXSA-N 1 2 436.577 4.808 50 0 IJAALO N=C1N(Cc2ccccc2)c2ccccc2[N@@H+]1CC(=O)c1ccc(Br)s1 ZINC000013154801 556493265 /nfs/dbraw/zinc/49/32/65/556493265.db2.gz HHZKBYQABQRWDJ-UHFFFAOYSA-N 1 2 426.339 4.677 50 0 IJAALO N=C1N(Cc2ccccc2)c2ccccc2[N@H+]1CC(=O)c1ccc(Br)s1 ZINC000013154801 556493268 /nfs/dbraw/zinc/49/32/68/556493268.db2.gz HHZKBYQABQRWDJ-UHFFFAOYSA-N 1 2 426.339 4.677 50 0 IJAALO COc1cc(OC)c(C2=CC[N@@H+]([C@H](C)c3nnc(-c4cccs4)o3)CC2)c(OC)c1 ZINC000011063554 556493661 /nfs/dbraw/zinc/49/36/61/556493661.db2.gz HMISCWSTUPYLDE-CQSZACIVSA-N 1 2 427.526 4.674 50 0 IJAALO COc1cc(OC)c(C2=CC[N@H+]([C@H](C)c3nnc(-c4cccs4)o3)CC2)c(OC)c1 ZINC000011063554 556493665 /nfs/dbraw/zinc/49/36/65/556493665.db2.gz HMISCWSTUPYLDE-CQSZACIVSA-N 1 2 427.526 4.674 50 0 IJAALO Clc1ccccc1C[N@@H+]1CCO[C@H](CSc2nnc(C3CC3)n2-c2ccccc2)C1 ZINC000015480327 556530116 /nfs/dbraw/zinc/53/01/16/556530116.db2.gz MTBRUCQKWZARNV-FQEVSTJZSA-N 1 2 441.000 4.791 50 0 IJAALO Clc1ccccc1C[N@H+]1CCO[C@H](CSc2nnc(C3CC3)n2-c2ccccc2)C1 ZINC000015480327 556530119 /nfs/dbraw/zinc/53/01/19/556530119.db2.gz MTBRUCQKWZARNV-FQEVSTJZSA-N 1 2 441.000 4.791 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(OCc2cscn2)cc1)c1ccc(Cl)cc1 ZINC000016263168 556595368 /nfs/dbraw/zinc/59/53/68/556595368.db2.gz RXHSOPGDGBOWFI-FQEVSTJZSA-N 1 2 438.940 4.628 50 0 IJAALO Cc1nc(-c2ccccn2)sc1C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000011767126 556654757 /nfs/dbraw/zinc/65/47/57/556654757.db2.gz LVSBQPNRSDFMBX-UHFFFAOYSA-N 1 2 447.589 4.781 50 0 IJAALO Cc1nc(-c2ccccn2)sc1C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000011767126 556654760 /nfs/dbraw/zinc/65/47/60/556654760.db2.gz LVSBQPNRSDFMBX-UHFFFAOYSA-N 1 2 447.589 4.781 50 0 IJAALO CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1c(F)cccc1Cl ZINC000052606446 556719688 /nfs/dbraw/zinc/71/96/88/556719688.db2.gz PQLHYLRFERTWJP-XOBRGWDASA-N 1 2 446.979 4.615 50 0 IJAALO CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1c(F)cccc1Cl ZINC000052606446 556719691 /nfs/dbraw/zinc/71/96/91/556719691.db2.gz PQLHYLRFERTWJP-XOBRGWDASA-N 1 2 446.979 4.615 50 0 IJAALO Cc1ccc(C[N@H+](C)Cc2nnc(SCCCO)n2-c2cccc(Cl)c2)c(C)c1 ZINC000055035777 556732303 /nfs/dbraw/zinc/73/23/03/556732303.db2.gz MAXSEMBGKUIOBK-UHFFFAOYSA-N 1 2 431.005 4.644 50 0 IJAALO Cc1ccc(C[N@@H+](C)Cc2nnc(SCCCO)n2-c2cccc(Cl)c2)c(C)c1 ZINC000055035777 556732306 /nfs/dbraw/zinc/73/23/06/556732306.db2.gz MAXSEMBGKUIOBK-UHFFFAOYSA-N 1 2 431.005 4.644 50 0 IJAALO CCCc1ncc(C[N@@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1 ZINC000055360851 556740862 /nfs/dbraw/zinc/74/08/62/556740862.db2.gz LIWRKWAGODORBQ-QFIPXVFZSA-N 1 2 431.540 4.610 50 0 IJAALO CCCc1ncc(C[N@H+]2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1 ZINC000055360851 556740863 /nfs/dbraw/zinc/74/08/63/556740863.db2.gz LIWRKWAGODORBQ-QFIPXVFZSA-N 1 2 431.540 4.610 50 0 IJAALO CCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)CC1 ZINC000058448476 556789189 /nfs/dbraw/zinc/78/91/89/556789189.db2.gz RPGHBXFCZCAHEA-NRFANRHFSA-N 1 2 429.564 4.902 50 0 IJAALO O=C(c1ccccc1)C1CC[NH+](Cc2nc(-c3cc(Br)cs3)no2)CC1 ZINC000059833575 556804889 /nfs/dbraw/zinc/80/48/89/556804889.db2.gz JAZXDBHELGTLNF-UHFFFAOYSA-N 1 2 432.343 4.656 50 0 IJAALO COc1ccccc1NC(=O)c1ccc(NC(=O)C[N@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000003323750 556810451 /nfs/dbraw/zinc/81/04/51/556810451.db2.gz YNSJDDSYQKEXPB-UHFFFAOYSA-N 1 2 441.531 4.675 50 0 IJAALO COc1ccccc1NC(=O)c1ccc(NC(=O)C[N@@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000003323750 556810455 /nfs/dbraw/zinc/81/04/55/556810455.db2.gz YNSJDDSYQKEXPB-UHFFFAOYSA-N 1 2 441.531 4.675 50 0 IJAALO Cc1nn(-c2ccccc2)c(C)c1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000019637791 556836198 /nfs/dbraw/zinc/83/61/98/556836198.db2.gz WJPJRNNUNKMOAC-UHFFFAOYSA-N 1 2 443.378 4.754 50 0 IJAALO CCOC(=O)N1CC[NH+](CCO[C@@H]2c3ccccc3CSc3ccc(Cl)cc32)CC1 ZINC000096602442 556838082 /nfs/dbraw/zinc/83/80/82/556838082.db2.gz IYZBAXWHFTVFRC-JOCHJYFZSA-N 1 2 447.000 4.826 50 0 IJAALO O=C(C1CCN(c2[nH]c3ccc(Cl)cc3[nH+]2)CC1)N1CCC(Cc2ccccc2)CC1 ZINC000033071097 556851595 /nfs/dbraw/zinc/85/15/95/556851595.db2.gz RDUMSNYLWOAPMO-UHFFFAOYSA-N 1 2 436.987 4.914 50 0 IJAALO O=C(Nc1ccc(F)cc1F)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106601 556859156 /nfs/dbraw/zinc/85/91/56/556859156.db2.gz OWHQJQZTABWRPX-UHFFFAOYSA-N 1 2 447.489 4.717 50 0 IJAALO O=C(Nc1ccccc1F)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106596 556859198 /nfs/dbraw/zinc/85/91/98/556859198.db2.gz NDVZJHWKOYMCIM-UHFFFAOYSA-N 1 2 429.499 4.578 50 0 IJAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1 ZINC000019868629 556935436 /nfs/dbraw/zinc/93/54/36/556935436.db2.gz UJDXCNHRTOVTLY-UHFFFAOYSA-N 1 2 440.499 4.545 50 0 IJAALO O=S(=O)(c1ccc(F)c(Cl)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019924405 556944336 /nfs/dbraw/zinc/94/43/36/556944336.db2.gz FUQGCEZKCZGLMB-UHFFFAOYSA-N 1 2 444.959 4.575 50 0 IJAALO O=C(N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21 ZINC000019939643 556953293 /nfs/dbraw/zinc/95/32/93/556953293.db2.gz HIBRYEGCZPXHAA-UHFFFAOYSA-N 1 2 445.544 4.956 50 0 IJAALO CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000023153783 557028714 /nfs/dbraw/zinc/02/87/14/557028714.db2.gz WLEZTFISFGSTBM-UHFFFAOYSA-N 1 2 447.604 4.955 50 0 IJAALO CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000023153783 557028718 /nfs/dbraw/zinc/02/87/18/557028718.db2.gz WLEZTFISFGSTBM-UHFFFAOYSA-N 1 2 447.604 4.955 50 0 IJAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc(N2CCCC2)[nH+]1 ZINC000033318474 557100238 /nfs/dbraw/zinc/10/02/38/557100238.db2.gz OZAMYMGXGIAXSK-UHFFFAOYSA-N 1 2 443.960 4.583 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](Cc1nc(-c3ccsc3)no1)CC2 ZINC000023983311 557129579 /nfs/dbraw/zinc/12/95/79/557129579.db2.gz LCAUNPGHITVAQA-QHCPKHFHSA-N 1 2 433.533 4.963 50 0 IJAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](Cc1nc(-c3ccsc3)no1)CC2 ZINC000023983311 557129585 /nfs/dbraw/zinc/12/95/85/557129585.db2.gz LCAUNPGHITVAQA-QHCPKHFHSA-N 1 2 433.533 4.963 50 0 IJAALO CCOc1cc(C[N@H+](CC(=O)Nc2cc(C(C)(C)C)no2)C2CC2)ccc1OC(F)F ZINC000024216850 557141488 /nfs/dbraw/zinc/14/14/88/557141488.db2.gz SUBXWGWTYIELQU-UHFFFAOYSA-N 1 2 437.487 4.575 50 0 IJAALO CCOc1cc(C[N@@H+](CC(=O)Nc2cc(C(C)(C)C)no2)C2CC2)ccc1OC(F)F ZINC000024216850 557141489 /nfs/dbraw/zinc/14/14/89/557141489.db2.gz SUBXWGWTYIELQU-UHFFFAOYSA-N 1 2 437.487 4.575 50 0 IJAALO O=C(COCc1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023316997 557215433 /nfs/dbraw/zinc/21/54/33/557215433.db2.gz MCJBGUFNUOJXAK-AREMUKBSSA-N 1 2 434.967 4.790 50 0 IJAALO C[NH+](C)CCCN1C(=O)c2n[nH]c(-c3ccc(Cl)cc3O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000008845493 562965132 /nfs/dbraw/zinc/96/51/32/562965132.db2.gz CZEYOONATWUTGQ-NRFANRHFSA-N 1 2 445.350 4.586 50 0 IJAALO COc1cccc2cc(C(=O)Nc3cccc(-c4cn5cccc(C)c5[nH+]4)c3)c(=O)oc21 ZINC000001059928 568655225 /nfs/dbraw/zinc/65/52/25/568655225.db2.gz VJGVRMHVRLKKJA-UHFFFAOYSA-N 1 2 425.444 4.677 50 0 IJAALO C[N@H+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1ccc(Br)s1 ZINC000012651001 568774154 /nfs/dbraw/zinc/77/41/54/568774154.db2.gz JSEYMRARQKUUQE-UHFFFAOYSA-N 1 2 436.419 4.962 50 0 IJAALO C[N@@H+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1ccc(Br)s1 ZINC000012651001 568774156 /nfs/dbraw/zinc/77/41/56/568774156.db2.gz JSEYMRARQKUUQE-UHFFFAOYSA-N 1 2 436.419 4.962 50 0 IJAALO CC(C)OCc1ccccc1CNC(=O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2n1C(C)C ZINC000084633106 568799347 /nfs/dbraw/zinc/79/93/47/568799347.db2.gz HGBFHGOEXVKMCQ-RUZDIDTESA-N 1 2 448.611 4.996 50 0 IJAALO CC(C)OCc1ccccc1CNC(=O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2n1C(C)C ZINC000084633106 568799350 /nfs/dbraw/zinc/79/93/50/568799350.db2.gz HGBFHGOEXVKMCQ-RUZDIDTESA-N 1 2 448.611 4.996 50 0 IJAALO [NH2+]=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1C[C@H](O)COc1ccc(Cl)cc1 ZINC000019757256 568836796 /nfs/dbraw/zinc/83/67/96/568836796.db2.gz DPSUUQSPWPRETJ-IBGZPJMESA-N 1 2 442.346 4.717 50 0 IJAALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCC(n3c4ccccc4[nH]c3=O)CC2)cc1 ZINC000053517403 568908562 /nfs/dbraw/zinc/90/85/62/568908562.db2.gz USIQUBDFTCIKRJ-VWLOTQADSA-N 1 2 440.547 4.655 50 0 IJAALO COc1cc2nc(C(=O)N3CCC(C)CC3)cc(Nc3ccc([NH+](C)C)cc3)c2cc1OC ZINC000064474105 568930261 /nfs/dbraw/zinc/93/02/61/568930261.db2.gz UBWVKSCBJZDGDT-UHFFFAOYSA-N 1 2 448.567 4.934 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[N@@H+]1CCC[C@@H](C)C1)S2 ZINC000016690035 568938435 /nfs/dbraw/zinc/93/84/35/568938435.db2.gz RPKHDHKQRPZVIK-MLGOLLRUSA-N 1 2 435.391 4.643 50 0 IJAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[N@H+]1CCC[C@@H](C)C1)S2 ZINC000016690035 568938438 /nfs/dbraw/zinc/93/84/38/568938438.db2.gz RPKHDHKQRPZVIK-MLGOLLRUSA-N 1 2 435.391 4.643 50 0 IJAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)N3CCOCC3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073432 568945928 /nfs/dbraw/zinc/94/59/28/568945928.db2.gz BRQRNYMJLMENBN-NRFANRHFSA-N 1 2 433.552 4.527 50 0 IJAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)N3CCOCC3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073432 568945930 /nfs/dbraw/zinc/94/59/30/568945930.db2.gz BRQRNYMJLMENBN-NRFANRHFSA-N 1 2 433.552 4.527 50 0 IJAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4ccc(C)c(F)c4)CC3)cc(C)[nH+]2)cc1 ZINC000064800307 568961245 /nfs/dbraw/zinc/96/12/45/568961245.db2.gz PYLGNSWQDNTTCW-UHFFFAOYSA-N 1 2 434.519 4.639 50 0 IJAALO COc1cccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3ccccc3C)C2)c1 ZINC000036344961 569080474 /nfs/dbraw/zinc/08/04/74/569080474.db2.gz HPZYUZLSJIWYRT-MHZLTWQESA-N 1 2 439.559 4.740 50 0 IJAALO COc1cccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3ccccc3C)C2)c1 ZINC000036344961 569080475 /nfs/dbraw/zinc/08/04/75/569080475.db2.gz HPZYUZLSJIWYRT-MHZLTWQESA-N 1 2 439.559 4.740 50 0 IJAALO Cc1sc2ncnc(N3CC[NH+](Cc4csc(-c5ccc(F)cc5)n4)CC3)c2c1C ZINC000036395049 569098715 /nfs/dbraw/zinc/09/87/15/569098715.db2.gz LDVXHIAWMFQDLO-UHFFFAOYSA-N 1 2 439.585 4.893 50 0 IJAALO CN(C(=O)Nc1cccc(-c2[nH+]ccn2C)c1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000170609728 569144749 /nfs/dbraw/zinc/14/47/49/569144749.db2.gz JTNSKHAINFCOIW-OALUTQOASA-N 1 2 431.323 4.516 50 0 IJAALO O=C(Nc1cc(F)ccc1F)C1CCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)CC1 ZINC000096124044 569385384 /nfs/dbraw/zinc/38/53/84/569385384.db2.gz IJZILXAZOHPWJB-UHFFFAOYSA-N 1 2 433.462 4.554 50 0 IJAALO CCc1cc(N(CC)CC)nc(SCc2cccc(C(=O)NCc3cccnc3)c2)[nH+]1 ZINC000096211152 569386574 /nfs/dbraw/zinc/38/65/74/569386574.db2.gz ZNIREMZQNUTAPH-UHFFFAOYSA-N 1 2 435.597 4.503 50 0 IJAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317537 569393522 /nfs/dbraw/zinc/39/35/22/569393522.db2.gz KCKYNLVWDOAWAT-UHFFFAOYSA-N 1 2 446.998 4.850 50 0 IJAALO CC(=O)N1CCN(c2nc(CC(C)C)[nH+]c(C)c2Cc2ccc(Cl)cc2Cl)CC1 ZINC000096317776 569393624 /nfs/dbraw/zinc/39/36/24/569393624.db2.gz IDMSSVYFFSYTII-UHFFFAOYSA-N 1 2 435.399 4.550 50 0 IJAALO O=C(c1cc2ccccc2oc1=O)N1CC[NH+](Cc2ccc(-c3ccccc3F)s2)CC1 ZINC000031164950 569454244 /nfs/dbraw/zinc/45/42/44/569454244.db2.gz CMMNHPXIBQXLNO-UHFFFAOYSA-N 1 2 448.519 4.619 50 0 IJAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(N2CCCCCC2)cc1 ZINC000008161752 569462461 /nfs/dbraw/zinc/46/24/61/569462461.db2.gz HDSOTLYQLNCOAO-QFIPXVFZSA-N 1 2 427.614 4.748 50 0 IJAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(N2CCCCCC2)cc1 ZINC000008161752 569462462 /nfs/dbraw/zinc/46/24/62/569462462.db2.gz HDSOTLYQLNCOAO-QFIPXVFZSA-N 1 2 427.614 4.748 50 0 IJAALO O=C(c1c[nH+]c2ccc(F)cc2c1N1CCN(c2ccc(Cl)cc2)CC1)N1CCCC1 ZINC000067288001 569467399 /nfs/dbraw/zinc/46/73/99/569467399.db2.gz VJLJRKMIZJTCTA-UHFFFAOYSA-N 1 2 438.934 4.590 50 0 IJAALO COc1ccc([C@H](C)Nc2c(C(=O)N3CCOCC3)c[nH+]c3ccc(Cl)cc32)cc1 ZINC000067288443 569467407 /nfs/dbraw/zinc/46/74/07/569467407.db2.gz LBRBKJDCHRQFNM-HNNXBMFYSA-N 1 2 425.916 4.542 50 0 IJAALO CC[C@H](c1nnc(SCc2ccc(-n3cccn3)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000008880817 569481503 /nfs/dbraw/zinc/48/15/03/569481503.db2.gz DDENCLMRZCHNRQ-JOCHJYFZSA-N 1 2 432.597 4.817 50 0 IJAALO CCCCc1noc(C[NH+]2CCC3(C[C@H]3c3nc(-c4cccc(Cl)c4)no3)CC2)n1 ZINC000069655180 569511642 /nfs/dbraw/zinc/51/16/42/569511642.db2.gz GXKXNMQYMGXTFX-KRWDZBQOSA-N 1 2 427.936 4.885 50 0 IJAALO CN([C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1)S(=O)(=O)c1cccc(Cl)c1Cl ZINC000009219799 569512467 /nfs/dbraw/zinc/51/24/67/569512467.db2.gz UCWQZOKYDDUWML-QGZVFWFLSA-N 1 2 444.771 4.790 50 0 IJAALO Cc1ccc(Oc2ccc(NC(=O)C[N@@H+]3CCc4cc5c(cc4C3)OCCCO5)cc2)cc1 ZINC000009348797 569524589 /nfs/dbraw/zinc/52/45/89/569524589.db2.gz VLLXSAKIURTJAJ-UHFFFAOYSA-N 1 2 444.531 4.945 50 0 IJAALO Cc1ccc(Oc2ccc(NC(=O)C[N@H+]3CCc4cc5c(cc4C3)OCCCO5)cc2)cc1 ZINC000009348797 569524590 /nfs/dbraw/zinc/52/45/90/569524590.db2.gz VLLXSAKIURTJAJ-UHFFFAOYSA-N 1 2 444.531 4.945 50 0 IJAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)n1 ZINC000009572514 569547819 /nfs/dbraw/zinc/54/78/19/569547819.db2.gz CQFKCFNUMSDTDH-UHFFFAOYSA-N 1 2 445.976 4.829 50 0 IJAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N[C@@H](c1cccs1)c1ccccc1 ZINC000009580426 569548779 /nfs/dbraw/zinc/54/87/79/569548779.db2.gz 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CC(C)Cc1cc(C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)[nH]n1 ZINC000020856545 519432200 /nfs/dbraw/zinc/43/22/00/519432200.db2.gz GDSFQGWUXIMIHY-XMMPIXPASA-N 1 2 433.556 4.789 50 0 IJAALO CC(C)Cc1cc(C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)[nH]n1 ZINC000020856545 519432208 /nfs/dbraw/zinc/43/22/08/519432208.db2.gz GDSFQGWUXIMIHY-XMMPIXPASA-N 1 2 433.556 4.789 50 0 IJAALO CC(C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012760155 519846111 /nfs/dbraw/zinc/84/61/11/519846111.db2.gz VFQHVOHBMJTPSW-GOSISDBHSA-N 1 2 436.552 4.503 50 0 IJAALO CCc1nc2ccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)cc2nc1CC ZINC000022749772 522494518 /nfs/dbraw/zinc/49/45/18/522494518.db2.gz ZFBWQSZTLSUJIX-QFIPXVFZSA-N 1 2 433.943 4.661 50 0 IJAALO COc1cc(OC)cc([C@H](NC(=O)c2sc3sccc3c2Cl)c2[nH+]ccn2C)c1 ZINC000012739474 522884673 /nfs/dbraw/zinc/88/46/73/522884673.db2.gz PKDLBFMYBAUHEI-INIZCTEOSA-N 1 2 447.969 4.886 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1C)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040800 523036273 /nfs/dbraw/zinc/03/62/73/523036273.db2.gz XDEMKBZYXGCWMO-XMMPIXPASA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1C)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040800 523036284 /nfs/dbraw/zinc/03/62/84/523036284.db2.gz XDEMKBZYXGCWMO-XMMPIXPASA-N 1 2 448.538 4.681 50 0 IJAALO C[N@@H+](Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1nc2ccccc2[nH]1 ZINC000012301564 523488367 /nfs/dbraw/zinc/48/83/67/523488367.db2.gz OODDLSFSSLSWML-UHFFFAOYSA-N 1 2 437.503 4.776 50 0 IJAALO C[N@H+](Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1nc2ccccc2[nH]1 ZINC000012301564 523488377 /nfs/dbraw/zinc/48/83/77/523488377.db2.gz OODDLSFSSLSWML-UHFFFAOYSA-N 1 2 437.503 4.776 50 0 IJAALO C[N@H+](Cc1cnn(Cc2ccccc2)c1)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000012575819 523520970 /nfs/dbraw/zinc/52/09/70/523520970.db2.gz LOJAIJUUGFOBLH-RUZDIDTESA-N 1 2 428.511 4.882 50 0 IJAALO C[N@@H+](Cc1cnn(Cc2ccccc2)c1)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000012575819 523520981 /nfs/dbraw/zinc/52/09/81/523520981.db2.gz LOJAIJUUGFOBLH-RUZDIDTESA-N 1 2 428.511 4.882 50 0 IJAALO C[N@H+](Cc1cscn1)Cc1cccc(OC2CCN(C(=O)CC3CCCC3)CC2)c1 ZINC000012157099 523540174 /nfs/dbraw/zinc/54/01/74/523540174.db2.gz QAYKLCNUHVKRAC-UHFFFAOYSA-N 1 2 427.614 4.725 50 0 IJAALO C[N@@H+](Cc1cscn1)Cc1cccc(OC2CCN(C(=O)CC3CCCC3)CC2)c1 ZINC000012157099 523540180 /nfs/dbraw/zinc/54/01/80/523540180.db2.gz QAYKLCNUHVKRAC-UHFFFAOYSA-N 1 2 427.614 4.725 50 0 IJAALO COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022811000 523836881 /nfs/dbraw/zinc/83/68/81/523836881.db2.gz ZDHQJQXZRIKWRC-XMMPIXPASA-N 1 2 435.593 4.563 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@@H+]4CCC[C@@H](C(=O)c5ccccn5)C4)n3)CCCC2)cc1 ZINC000012386852 524228307 /nfs/dbraw/zinc/22/83/07/524228307.db2.gz GSEFFZVRULHOEJ-HXUWFJFHSA-N 1 2 430.552 4.728 50 0 IJAALO Cc1ccc(C2(c3noc(C[N@H+]4CCC[C@@H](C(=O)c5ccccn5)C4)n3)CCCC2)cc1 ZINC000012386852 524228314 /nfs/dbraw/zinc/22/83/14/524228314.db2.gz GSEFFZVRULHOEJ-HXUWFJFHSA-N 1 2 430.552 4.728 50 0 IJAALO C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000022784624 524266005 /nfs/dbraw/zinc/26/60/05/524266005.db2.gz KLSLKMDLBURRPC-IBGZPJMESA-N 1 2 437.971 4.517 50 0 IJAALO COc1ccc(Nc2ncc3c(n2)CC[N@@H+](Cc2ccc(OC(C)C)cc2)C3)c(OC)c1 ZINC000021639619 524722060 /nfs/dbraw/zinc/72/20/60/524722060.db2.gz NFKLWNUWJPKSIP-UHFFFAOYSA-N 1 2 434.540 4.583 50 0 IJAALO COc1ccc(Nc2ncc3c(n2)CC[N@H+](Cc2ccc(OC(C)C)cc2)C3)c(OC)c1 ZINC000021639619 524722067 /nfs/dbraw/zinc/72/20/67/524722067.db2.gz NFKLWNUWJPKSIP-UHFFFAOYSA-N 1 2 434.540 4.583 50 0 IJAALO Cc1ccc(Cl)cc1NC(=O)C1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000021724428 524740841 /nfs/dbraw/zinc/74/08/41/524740841.db2.gz KGLZZCQNOSRURF-UHFFFAOYSA-N 1 2 428.895 4.688 50 0 IJAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccccc3)CC2)cc1 ZINC000021159296 524770616 /nfs/dbraw/zinc/77/06/16/524770616.db2.gz KARRLSXTCYWTGP-UHFFFAOYSA-N 1 2 438.575 4.926 50 0 IJAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cc(C)ccc4C)CC3)[nH+]c(C)n2)cc1 ZINC000021795326 525322795 /nfs/dbraw/zinc/32/27/95/525322795.db2.gz IOJOSPQVIVUTNK-UHFFFAOYSA-N 1 2 430.556 4.808 50 0 IJAALO C[C@@H](NC(=O)c1cccc(Oc2ccccc2)c1)[C@@H](c1ccccc1)[NH+]1CCN(C)CC1 ZINC000035254128 525346672 /nfs/dbraw/zinc/34/66/72/525346672.db2.gz WRQCPSPDPJFJIU-RLWLMLJZSA-N 1 2 429.564 4.586 50 0 IJAALO COc1cccc(-c2nc(C[N@@H+]3CCC[C@@H](C(=O)c4cccs4)C3)c(C)o2)c1OC ZINC000012300827 525722031 /nfs/dbraw/zinc/72/20/31/525722031.db2.gz VLCMVIXDWHHXFB-MRXNPFEDSA-N 1 2 426.538 4.824 50 0 IJAALO COc1cccc(-c2nc(C[N@H+]3CCC[C@@H](C(=O)c4cccs4)C3)c(C)o2)c1OC ZINC000012300827 525722037 /nfs/dbraw/zinc/72/20/37/525722037.db2.gz VLCMVIXDWHHXFB-MRXNPFEDSA-N 1 2 426.538 4.824 50 0 IJAALO Cc1ccc(-c2csc(=S)n2CC(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)cc1 ZINC000012758168 525779504 /nfs/dbraw/zinc/77/95/04/525779504.db2.gz JWJOSFBFFBHHKO-NRFANRHFSA-N 1 2 434.590 4.894 50 0 IJAALO Cc1cc(=O)c(C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)nn1-c1ccccc1Cl ZINC000012529402 526131906 /nfs/dbraw/zinc/13/19/06/526131906.db2.gz HZCMJDWSBRKAAY-UHFFFAOYSA-N 1 2 447.926 4.523 50 0 IJAALO Cc1[nH+]c2cc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)ccc2n1-c1ccccc1 ZINC000012629583 527128231 /nfs/dbraw/zinc/12/82/31/527128231.db2.gz HPWXKPGDJSMGDL-OAQYLSRUSA-N 1 2 430.533 4.639 50 0 IJAALO O=S(=O)(c1cc(Cl)ccc1Cl)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012845361 527265459 /nfs/dbraw/zinc/26/54/59/527265459.db2.gz QUTRIRKZFCDMBL-UHFFFAOYSA-N 1 2 435.376 4.653 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(-n2cnc3ccccc32)cc1)c1ccc(Cl)cc1 ZINC000022749879 527464951 /nfs/dbraw/zinc/46/49/51/527464951.db2.gz NOWMYNIXDUKPNV-HSZRJFAPSA-N 1 2 441.922 4.932 50 0 IJAALO O=C(NC1CCCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162311 527512573 /nfs/dbraw/zinc/51/25/73/527512573.db2.gz PEPYYARKOMOEJY-UHFFFAOYSA-N 1 2 434.559 4.889 50 0 IJAALO CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1N1CCN(c2cccc(Cl)c2)CC1 ZINC000009775681 535714837 /nfs/dbraw/zinc/71/48/37/535714837.db2.gz JHDQSCURVGYBLY-UHFFFAOYSA-N 1 2 439.943 4.790 50 0 IJAALO O=C(NCCCn1cc[nH+]c1)c1cc(-c2cccc(Br)c2)nc2ccccc21 ZINC000002082891 555738638 /nfs/dbraw/zinc/73/86/38/555738638.db2.gz LXBVIZZRBOXMCG-UHFFFAOYSA-N 1 2 435.325 4.681 50 0 IJAALO Cc1nc(N2CCN(C(=O)CCc3ccccc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000034700914 555821306 /nfs/dbraw/zinc/82/13/06/555821306.db2.gz DSSOBNNIIFWMHH-UHFFFAOYSA-N 1 2 448.998 4.619 50 0 IJAALO O=C(Nc1ccc(Cl)cc1)N1CCC[N@@H+](Cc2ccc(Br)cc2F)CC1 ZINC000004612991 556004278 /nfs/dbraw/zinc/00/42/78/556004278.db2.gz VVXGLZQIZHJUFS-UHFFFAOYSA-N 1 2 440.744 4.981 50 0 IJAALO O=C(Nc1ccc(Cl)cc1)N1CCC[N@H+](Cc2ccc(Br)cc2F)CC1 ZINC000004612991 556004281 /nfs/dbraw/zinc/00/42/81/556004281.db2.gz VVXGLZQIZHJUFS-UHFFFAOYSA-N 1 2 440.744 4.981 50 0 IJAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccccn1 ZINC000011664862 556345672 /nfs/dbraw/zinc/34/56/72/556345672.db2.gz DQVRIZLEEKWATJ-HHHXNRCGSA-N 1 2 435.531 4.785 50 0 IJAALO CCCCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1[C@@H](CC)[NH+](C)C ZINC000004494776 556351106 /nfs/dbraw/zinc/35/11/06/556351106.db2.gz KUPWRPDFPWNFGI-LJQANCHMSA-N 1 2 431.650 4.947 50 0 IJAALO Cc1c(=O)c2cccc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)c2oc1-c1ccccc1 ZINC000014047902 556358543 /nfs/dbraw/zinc/35/85/43/556358543.db2.gz IGMBNEBWJVZQMU-JOCHJYFZSA-N 1 2 442.515 4.928 50 0 IJAALO COc1ccc(-c2nc(C[N@H+](Cc3c(C)nn(C)c3C)C(C)C)c(C)o2)c(OC)c1C ZINC000014954735 556461902 /nfs/dbraw/zinc/46/19/02/556461902.db2.gz YXLSDFZURCMKIP-UHFFFAOYSA-N 1 2 426.561 4.737 50 0 IJAALO COc1ccc(-c2nc(C[N@@H+](Cc3c(C)nn(C)c3C)C(C)C)c(C)o2)c(OC)c1C ZINC000014954735 556461906 /nfs/dbraw/zinc/46/19/06/556461906.db2.gz YXLSDFZURCMKIP-UHFFFAOYSA-N 1 2 426.561 4.737 50 0 IJAALO CCC[N@@H+](CC(=O)Nc1cccc2ncccc21)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000029121912 556467835 /nfs/dbraw/zinc/46/78/35/556467835.db2.gz ONXQKHRKHZPNMC-UHFFFAOYSA-N 1 2 445.350 4.831 50 0 IJAALO CCC[N@H+](CC(=O)Nc1cccc2ncccc21)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000029121912 556467836 /nfs/dbraw/zinc/46/78/36/556467836.db2.gz ONXQKHRKHZPNMC-UHFFFAOYSA-N 1 2 445.350 4.831 50 0 IJAALO C[C@H](c1nnc(Sc2nccc(C(F)(F)F)n2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000029438813 556475448 /nfs/dbraw/zinc/47/54/48/556475448.db2.gz WJSUOKWSJKKUQW-CQSZACIVSA-N 1 2 434.491 4.774 50 0 IJAALO Fc1ccc(C(c2ccc(F)cc2)[NH+]2CCN(C(=S)NCc3ccccc3)CC2)cc1 ZINC000013149092 556490667 /nfs/dbraw/zinc/49/06/67/556490667.db2.gz BIHFBGQMGKUMTE-UHFFFAOYSA-N 1 2 437.559 4.747 50 0 IJAALO Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1C[NH+]1CCN(c2ncccn2)CC1 ZINC000015063511 556491388 /nfs/dbraw/zinc/49/13/88/556491388.db2.gz LPGBZBSAFYAVJB-UHFFFAOYSA-N 1 2 427.508 4.555 50 0 IJAALO Cc1nn2c(nc(C(C)(C)C)cc2N2CCN(c3cccc[nH+]3)CC2)c1-c1ccc(F)cc1 ZINC000015839990 556556754 /nfs/dbraw/zinc/55/67/54/556556754.db2.gz MKKVJIQWWKJSDA-UHFFFAOYSA-N 1 2 444.558 4.863 50 0 IJAALO C[C@@H](Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCOCC2)[nH+]1)c1ccccc1 ZINC000000754838 556573158 /nfs/dbraw/zinc/57/31/58/556573158.db2.gz APAFZTQPRYFQJO-OAHLLOKOSA-N 1 2 444.461 4.644 50 0 IJAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2Cc2nc(-c3cccc(Br)c3)no2)c1 ZINC000016352307 556602292 /nfs/dbraw/zinc/60/22/92/556602292.db2.gz DPIRPXSUFKAAJM-GOSISDBHSA-N 1 2 444.329 4.853 50 0 IJAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2Cc2nc(-c3cccc(Br)c3)no2)c1 ZINC000016352307 556602293 /nfs/dbraw/zinc/60/22/93/556602293.db2.gz DPIRPXSUFKAAJM-GOSISDBHSA-N 1 2 444.329 4.853 50 0 IJAALO CCOc1cc(C[N@H+](C)[C@H](c2nnnn2-c2ccccc2C)c2ccccc2)ccc1OC ZINC000016677740 556622662 /nfs/dbraw/zinc/62/26/62/556622662.db2.gz JKQCAPYXHFJZBY-VWLOTQADSA-N 1 2 443.551 4.599 50 0 IJAALO CCOc1cc(C[N@@H+](C)[C@H](c2nnnn2-c2ccccc2C)c2ccccc2)ccc1OC ZINC000016677740 556622665 /nfs/dbraw/zinc/62/26/65/556622665.db2.gz JKQCAPYXHFJZBY-VWLOTQADSA-N 1 2 443.551 4.599 50 0 IJAALO COc1ccc(CC(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc1OC ZINC000033019640 556684622 /nfs/dbraw/zinc/68/46/22/556684622.db2.gz PZNCATXEDVBWAK-UHFFFAOYSA-N 1 2 429.520 4.557 50 0 IJAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2)nc(C)[nH+]1 ZINC000033027415 556706513 /nfs/dbraw/zinc/70/65/13/556706513.db2.gz YMGIOGJNZAXVAL-UHFFFAOYSA-N 1 2 439.585 4.792 50 0 IJAALO CCCOc1ccc(CNc2c(C(=O)N3CCSCC3)c[nH+]c3ccc(F)cc32)cc1 ZINC000072328493 556725815 /nfs/dbraw/zinc/72/58/15/556725815.db2.gz NDIGOHFIRVJMFY-UHFFFAOYSA-N 1 2 439.556 4.964 50 0 IJAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ccccc2F)CC1 ZINC000072328440 556725918 /nfs/dbraw/zinc/72/59/18/556725918.db2.gz DHMCRZMZGBHFJD-UHFFFAOYSA-N 1 2 440.950 4.836 50 0 IJAALO C[N@H+](CCc1nc2cc(Cl)ccc2[nH]1)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1 ZINC000019335954 556738319 /nfs/dbraw/zinc/73/83/19/556738319.db2.gz DWJYIAYOAWRGBN-UHFFFAOYSA-N 1 2 449.864 4.883 50 0 IJAALO C[N@@H+](CCc1nc2cc(Cl)ccc2[nH]1)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1 ZINC000019335954 556738322 /nfs/dbraw/zinc/73/83/22/556738322.db2.gz DWJYIAYOAWRGBN-UHFFFAOYSA-N 1 2 449.864 4.883 50 0 IJAALO COC(=O)c1ccc(N2CC[NH+](Cc3nc(-c4cccc5ccccc54)oc3C)CC2)cc1 ZINC000055384979 556741054 /nfs/dbraw/zinc/74/10/54/556741054.db2.gz BBQHIVSEMCBGFL-UHFFFAOYSA-N 1 2 441.531 4.912 50 0 IJAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000003586191 556817937 /nfs/dbraw/zinc/81/79/37/556817937.db2.gz QYZPEYQHUDQORL-UHFFFAOYSA-N 1 2 432.145 4.835 50 0 IJAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000003586191 556817939 /nfs/dbraw/zinc/81/79/39/556817939.db2.gz QYZPEYQHUDQORL-UHFFFAOYSA-N 1 2 432.145 4.835 50 0 IJAALO O=C(NCc1ccco1)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002107 556830755 /nfs/dbraw/zinc/83/07/55/556830755.db2.gz RMSLAIYFWRVEPG-UHFFFAOYSA-N 1 2 446.938 4.738 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)[NH+]1CCN(c3ccccc3)CC1)S2 ZINC000023157205 557029921 /nfs/dbraw/zinc/02/99/21/557029921.db2.gz AVSWXBCZFMFQQP-JOCHJYFZSA-N 1 2 447.608 4.840 50 0 IJAALO Cc1cc(F)ccc1NC(=O)C[NH+]1CCC(c2nc(-c3ccccc3Cl)no2)CC1 ZINC000049403622 557099239 /nfs/dbraw/zinc/09/92/39/557099239.db2.gz GWYZQZAKUPDNSG-UHFFFAOYSA-N 1 2 428.895 4.656 50 0 IJAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)nc(C)[nH+]1 ZINC000033324513 557106285 /nfs/dbraw/zinc/10/62/85/557106285.db2.gz KRQJZRIKKHJWPB-UHFFFAOYSA-N 1 2 445.976 4.829 50 0 IJAALO Cc1ccc(N2C(=O)N(C[NH+]3CCC(c4nc5ccccc5s4)CC3)C(=O)[C@@H]2C)cc1 ZINC000023743231 557113506 /nfs/dbraw/zinc/11/35/06/557113506.db2.gz FJYYUESXQKPWMF-KRWDZBQOSA-N 1 2 434.565 4.599 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)c1ccc(F)cc1 ZINC000023777805 557115563 /nfs/dbraw/zinc/11/55/63/557115563.db2.gz QIEOSYFJKPYGPH-QFIPXVFZSA-N 1 2 449.507 4.578 50 0 IJAALO O=C(c1ccccc1Cl)N1CC[NH+](Cc2c(-c3ccccc3)nc3sccn23)CC1 ZINC000023968800 557128694 /nfs/dbraw/zinc/12/86/94/557128694.db2.gz QEGPGTIXCYOAHE-UHFFFAOYSA-N 1 2 436.968 4.674 50 0 IJAALO CCc1[nH+]c([C@H](C)CC)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc(F)cc1 ZINC000096316941 557198864 /nfs/dbraw/zinc/19/88/64/557198864.db2.gz DICURNXSLVJANJ-GOSISDBHSA-N 1 2 438.591 4.731 50 0 IJAALO COc1ccc2c(c1)C1=C([C@H](c3ccccc3F)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=[NH+]1 ZINC000025783917 557226498 /nfs/dbraw/zinc/22/64/98/557226498.db2.gz ANMWZQSRUSFVKA-RPWUZVMVSA-N 1 2 444.441 4.778 50 0 IJAALO O=C(c1cccnc1Cl)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023329757 557339698 /nfs/dbraw/zinc/33/96/98/557339698.db2.gz KICQUWVNZFOCHU-NRFANRHFSA-N 1 2 426.347 4.936 50 0 IJAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N[C@@H](c1cccs1)c1ccccc1 ZINC000104682986 557458012 /nfs/dbraw/zinc/45/80/12/557458012.db2.gz BZGCKIVKAUHLJM-NBGIEHNGSA-N 1 2 434.561 4.562 50 0 IJAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2)N[C@@H](c1cccs1)c1ccccc1 ZINC000104682986 557458017 /nfs/dbraw/zinc/45/80/17/557458017.db2.gz BZGCKIVKAUHLJM-NBGIEHNGSA-N 1 2 434.561 4.562 50 0 IJAALO CCOc1cccc([C@@H]2C[C@@H]2C(=O)NC[C@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c1 ZINC000606422257 557635915 /nfs/dbraw/zinc/63/59/15/557635915.db2.gz HVDJPSDUWVYLFQ-KKUQBAQOSA-N 1 2 436.596 4.502 50 0 IJAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000003586246 562936639 /nfs/dbraw/zinc/93/66/39/562936639.db2.gz VCIFURUNJCIGAX-UHFFFAOYSA-N 1 2 432.145 4.835 50 0 IJAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000003586246 562936637 /nfs/dbraw/zinc/93/66/37/562936637.db2.gz VCIFURUNJCIGAX-UHFFFAOYSA-N 1 2 432.145 4.835 50 0 IJAALO Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)c12 ZINC000025176565 568646793 /nfs/dbraw/zinc/64/67/93/568646793.db2.gz UCWIYTPQRIIHQZ-UHFFFAOYSA-N 1 2 427.439 4.834 50 0 IJAALO Cc1cccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(N4CCOCC4)cc3)[nH+]c12 ZINC000004126259 568780899 /nfs/dbraw/zinc/78/08/99/568780899.db2.gz NNLCHBKPNRSDGL-UHFFFAOYSA-N 1 2 442.519 4.661 50 0 IJAALO C[C@H](NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000006143764 568845799 /nfs/dbraw/zinc/84/57/99/568845799.db2.gz GTHNIOFPGVTREK-LBPRGKRZSA-N 1 2 428.275 4.777 50 0 IJAALO O=C(Nc1cccc2ccccc21)C1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000015867909 568851272 /nfs/dbraw/zinc/85/12/72/568851272.db2.gz YJNAYSBKTMEIGL-UHFFFAOYSA-N 1 2 430.483 4.880 50 0 IJAALO COc1ccc(OC)c(-c2cc(C(=O)Nc3ccccc3-c3cn4c([nH+]3)CCCC4)n[nH]2)c1 ZINC000575619287 568882821 /nfs/dbraw/zinc/88/28/21/568882821.db2.gz JJOKOPMWKZQRAK-UHFFFAOYSA-N 1 2 443.507 4.546 50 0 IJAALO CCOc1cc(C(=O)NCCCn2cc[nH+]c2-c2ccccc2)cc(OCC)c1OCC ZINC000090583324 568888258 /nfs/dbraw/zinc/88/82/58/568888258.db2.gz ZCFAKOBQWWINJV-UHFFFAOYSA-N 1 2 437.540 4.566 50 0 IJAALO COc1ccc([C@H](CNc2cc(C(F)(F)F)nc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000089438863 568924991 /nfs/dbraw/zinc/92/49/91/568924991.db2.gz SZGYFDJTWHUHJS-NRFANRHFSA-N 1 2 431.458 4.748 50 0 IJAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073428 568945887 /nfs/dbraw/zinc/94/58/87/568945887.db2.gz QVTYOGVBBXFECZ-URXFXBBRSA-N 1 2 447.579 4.964 50 0 IJAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073428 568945888 /nfs/dbraw/zinc/94/58/88/568945888.db2.gz QVTYOGVBBXFECZ-URXFXBBRSA-N 1 2 447.579 4.964 50 0 IJAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073429 568945896 /nfs/dbraw/zinc/94/58/96/568945896.db2.gz QVTYOGVBBXFECZ-XUZZJYLKSA-N 1 2 447.579 4.964 50 0 IJAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NC[C@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073429 568945897 /nfs/dbraw/zinc/94/58/97/568945897.db2.gz QVTYOGVBBXFECZ-XUZZJYLKSA-N 1 2 447.579 4.964 50 0 IJAALO COc1ccc(CC(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)cc1Cl ZINC000064888008 568979154 /nfs/dbraw/zinc/97/91/54/568979154.db2.gz KFTQQJUOSPQXOG-UHFFFAOYSA-N 1 2 447.966 4.842 50 0 IJAALO CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000169681407 568992202 /nfs/dbraw/zinc/99/22/02/568992202.db2.gz MFJWJRCCKZCIDI-LJQANCHMSA-N 1 2 439.575 4.665 50 0 IJAALO CCCCOc1ccc(C[NH+]2CCN(C(=O)Nc3cccc(Br)c3)CC2)cc1 ZINC000013322783 569154978 /nfs/dbraw/zinc/15/49/78/569154978.db2.gz NXCIRGFNHMPUNX-UHFFFAOYSA-N 1 2 446.389 4.978 50 0 IJAALO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)c1 ZINC000017026545 569171089 /nfs/dbraw/zinc/17/10/89/569171089.db2.gz NRFVONAGIQVEGJ-UHFFFAOYSA-N 1 2 437.569 4.546 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[N@@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000017144211 569174618 /nfs/dbraw/zinc/17/46/18/569174618.db2.gz WYPPPDHNUJGYLT-OZVIIMIRSA-N 1 2 435.391 4.635 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[N@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000017144211 569174619 /nfs/dbraw/zinc/17/46/19/569174619.db2.gz WYPPPDHNUJGYLT-OZVIIMIRSA-N 1 2 435.391 4.635 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[N@@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000017144193 569174596 /nfs/dbraw/zinc/17/45/96/569174596.db2.gz BFGPWIUEHZHZRY-OZVIIMIRSA-N 1 2 435.391 4.635 50 0 IJAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[N@H+]1C[C@H](C)C[C@H](C)C1)S2 ZINC000017144193 569174597 /nfs/dbraw/zinc/17/45/97/569174597.db2.gz BFGPWIUEHZHZRY-OZVIIMIRSA-N 1 2 435.391 4.635 50 0 IJAALO CCC[N@H+]1Cc2cccc(NS(=O)(=O)c3cccc(Cl)c3Br)c2C1 ZINC000252497946 569187965 /nfs/dbraw/zinc/18/79/65/569187965.db2.gz QRTHMFOCBDULTQ-UHFFFAOYSA-N 1 2 429.767 4.629 50 0 IJAALO CCC[N@@H+]1Cc2cccc(NS(=O)(=O)c3cccc(Cl)c3Br)c2C1 ZINC000252497946 569187964 /nfs/dbraw/zinc/18/79/64/569187964.db2.gz QRTHMFOCBDULTQ-UHFFFAOYSA-N 1 2 429.767 4.629 50 0 IJAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(CCC(=O)NCc3cccnc3)c2cc1C ZINC000037397303 569193294 /nfs/dbraw/zinc/19/32/94/569193294.db2.gz GDEWIALWJNHTKK-UHFFFAOYSA-N 1 2 432.955 4.999 50 0 IJAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732595 569257897 /nfs/dbraw/zinc/25/78/97/569257897.db2.gz SWFYXSGFPPOEFB-LQNXUBFPSA-N 1 2 440.927 4.916 50 0 IJAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000043732595 569257898 /nfs/dbraw/zinc/25/78/98/569257898.db2.gz SWFYXSGFPPOEFB-LQNXUBFPSA-N 1 2 440.927 4.916 50 0 IJAALO CCOc1ccccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000002444889 569304406 /nfs/dbraw/zinc/30/44/06/569304406.db2.gz AJONMKYOLRQAFZ-UHFFFAOYSA-N 1 2 439.928 4.598 50 0 IJAALO C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000013096149 569309502 /nfs/dbraw/zinc/30/95/02/569309502.db2.gz KHYPAJBTBSQLFV-HNNXBMFYSA-N 1 2 427.957 4.761 50 0 IJAALO C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000013096149 569309503 /nfs/dbraw/zinc/30/95/03/569309503.db2.gz KHYPAJBTBSQLFV-HNNXBMFYSA-N 1 2 427.957 4.761 50 0 IJAALO C[C@@H](NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1)c1ccc2c(c1)CCCC2 ZINC000013112211 569310344 /nfs/dbraw/zinc/31/03/44/569310344.db2.gz USQAHHWUTJFXTE-QGZVFWFLSA-N 1 2 443.576 4.664 50 0 IJAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NCCc3ccc(Cl)cc3)cc12 ZINC000020183196 569355477 /nfs/dbraw/zinc/35/54/77/569355477.db2.gz HKJNKUYNWRTEJX-UHFFFAOYSA-N 1 2 441.000 4.562 50 0 IJAALO C[C@@H](NC(=O)c1ccccc1F)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000020288869 569359284 /nfs/dbraw/zinc/35/92/84/569359284.db2.gz DCVOMSOFFQCGOX-UZUQRXQVSA-N 1 2 441.547 4.708 50 0 IJAALO CC(C)CC[N@@H+]1Cc2cccc(NS(=O)(=O)c3ccc4c5c(cccc53)C(=O)N4)c2C1 ZINC000095466367 569370966 /nfs/dbraw/zinc/37/09/66/569370966.db2.gz IWWTVVOIKDRHHT-UHFFFAOYSA-N 1 2 435.549 4.568 50 0 IJAALO CC(C)CC[N@H+]1Cc2cccc(NS(=O)(=O)c3ccc4c5c(cccc53)C(=O)N4)c2C1 ZINC000095466367 569370967 /nfs/dbraw/zinc/37/09/67/569370967.db2.gz IWWTVVOIKDRHHT-UHFFFAOYSA-N 1 2 435.549 4.568 50 0 IJAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317390 569393273 /nfs/dbraw/zinc/39/32/73/569393273.db2.gz HZMVLLYPOZQENX-UHFFFAOYSA-N 1 2 446.998 4.671 50 0 IJAALO CCOc1ccccc1NC(=O)[C@H]([NH2+]CC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1 ZINC000057338466 569431273 /nfs/dbraw/zinc/43/12/73/569431273.db2.gz NDDMPTKTGCGVJG-AREMUKBSSA-N 1 2 445.563 4.919 50 0 IJAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNC(=O)c2csc3c2CCCCC3)CC1 ZINC000058065046 569446475 /nfs/dbraw/zinc/44/64/75/569446475.db2.gz WGOPCGUBDDNCQY-UHFFFAOYSA-N 1 2 432.033 4.531 50 0 IJAALO O=C(Nc1sc2c(c1[C@@H](c1cccs1)[NH+]1CCOCC1)CCCC2)c1ccco1 ZINC000038546222 569463512 /nfs/dbraw/zinc/46/35/12/569463512.db2.gz KMNJXBPPLWJPHQ-HXUWFJFHSA-N 1 2 428.579 4.955 50 0 IJAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1ccc(F)cc1Cl)N1CCOCC1 ZINC000067288384 569467417 /nfs/dbraw/zinc/46/74/17/569467417.db2.gz MCOUSYGPCGBZHW-UHFFFAOYSA-N 1 2 434.298 4.765 50 0 IJAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccc2ccccc2c1 ZINC000008726154 569472298 /nfs/dbraw/zinc/47/22/98/569472298.db2.gz LCDNVTIGQPFDDZ-UHFFFAOYSA-N 1 2 443.576 4.747 50 0 IJAALO CCCn1c(C)cc(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c1C ZINC000008727604 569472382 /nfs/dbraw/zinc/47/23/82/569472382.db2.gz DNUQBAQBFGANHB-UHFFFAOYSA-N 1 2 437.613 4.666 50 0 IJAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+](C)Cc2ccccc2N2CCCC2)o1 ZINC000008779848 569475621 /nfs/dbraw/zinc/47/56/21/569475621.db2.gz DCAWRDHBYBJABL-UHFFFAOYSA-N 1 2 429.524 4.932 50 0 IJAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+](C)Cc2ccccc2N2CCCC2)o1 ZINC000008779848 569475622 /nfs/dbraw/zinc/47/56/22/569475622.db2.gz DCAWRDHBYBJABL-UHFFFAOYSA-N 1 2 429.524 4.932 50 0 IJAALO CCOc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CCCCC3)cc1 ZINC000008919197 569486395 /nfs/dbraw/zinc/48/63/95/569486395.db2.gz HMJSPIROOPIFNN-UHFFFAOYSA-N 1 2 441.597 4.702 50 0 IJAALO O=C(NC[C@@H](c1ccc(Cl)cc1)[N@@H+]1CCc2sccc2C1)c1ccc[nH]c1=S ZINC000040112515 569488916 /nfs/dbraw/zinc/48/89/16/569488916.db2.gz DMXSTDGBJDBLLE-SFHVURJKSA-N 1 2 429.998 4.615 50 0 IJAALO O=C(NC[C@@H](c1ccc(Cl)cc1)[N@H+]1CCc2sccc2C1)c1ccc[nH]c1=S ZINC000040112515 569488917 /nfs/dbraw/zinc/48/89/17/569488917.db2.gz DMXSTDGBJDBLLE-SFHVURJKSA-N 1 2 429.998 4.615 50 0 IJAALO CCOc1ccc(C(C)=O)cc1CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008965920 569491602 /nfs/dbraw/zinc/49/16/02/569491602.db2.gz WYBOBFLDNYZSLK-OAHLLOKOSA-N 1 2 442.560 4.923 50 0 IJAALO Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009293295 569520178 /nfs/dbraw/zinc/52/01/78/569520178.db2.gz LXWOAUWGBPDMFG-FGZHOGPDSA-N 1 2 431.858 4.678 50 0 IJAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)n1 ZINC000009572466 569547712 /nfs/dbraw/zinc/54/77/12/569547712.db2.gz YHOQMVODJQVJBM-UHFFFAOYSA-N 1 2 425.558 4.686 50 0 IJAALO COCCn1c(SCc2cn3cc(Cl)ccc3[nH+]2)nnc1-c1ccc(Cl)cc1 ZINC000009661790 569557052 /nfs/dbraw/zinc/55/70/52/569557052.db2.gz ORBGJEMRHPCXQM-UHFFFAOYSA-N 1 2 434.352 4.838 50 0 IJAALO CN(Cc1nc2ccccc2s1)C(=O)C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000009949653 569574278 /nfs/dbraw/zinc/57/42/78/569574278.db2.gz SBWRMETVCNSJOH-UHFFFAOYSA-N 1 2 436.606 4.744 50 0 IJAALO O=C(c1ccco1)N(CCCn1cc[nH+]c1)c1nc2ccc(Br)cc2s1 ZINC000010381562 569581646 /nfs/dbraw/zinc/58/16/46/569581646.db2.gz DKIWOIKGUCYURP-UHFFFAOYSA-N 1 2 431.315 4.585 50 0 IJAALO CCCc1ccc([C@@H](C)NC(=O)C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000013323488 132346523 /nfs/dbraw/zinc/34/65/23/132346523.db2.gz WXBHNMSJMDLFAW-QGZVFWFLSA-N 1 2 434.411 4.945 50 0 IJAALO CN(C)c1ccc(C(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000012521886 522144158 /nfs/dbraw/zinc/14/41/58/522144158.db2.gz IAGMCVVBTOBPMU-UHFFFAOYSA-N 1 2 435.518 4.578 50 0 IJAALO COc1cc(OC)cc([C@@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)c2[nH+]ccn2C)c1 ZINC000012507354 522875799 /nfs/dbraw/zinc/87/57/99/522875799.db2.gz NKDQXFPHBAJXOZ-GOSISDBHSA-N 1 2 435.311 4.655 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccc(C)cc1)[N@H+](Cc1ccccc1F)CC2 ZINC000036041008 523036583 /nfs/dbraw/zinc/03/65/83/523036583.db2.gz HGDPNHPQWQNYMN-XMMPIXPASA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccc(C)cc1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036041008 523036591 /nfs/dbraw/zinc/03/65/91/523036591.db2.gz HGDPNHPQWQNYMN-XMMPIXPASA-N 1 2 448.538 4.681 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccccc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042928 523037044 /nfs/dbraw/zinc/03/70/44/523037044.db2.gz GOMBNLNWBWBRCS-WXTAPIANSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccccc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042928 523037053 /nfs/dbraw/zinc/03/70/53/523037053.db2.gz GOMBNLNWBWBRCS-WXTAPIANSA-N 1 2 448.538 4.761 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccs1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000036040962 523046839 /nfs/dbraw/zinc/04/68/39/523046839.db2.gz JPGMLESHFASGFS-NRFANRHFSA-N 1 2 436.577 4.603 50 0 IJAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccs1)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000036040962 523046843 /nfs/dbraw/zinc/04/68/43/523046843.db2.gz JPGMLESHFASGFS-NRFANRHFSA-N 1 2 436.577 4.603 50 0 IJAALO CN(Cc1nc2ccccc2s1)C(=O)C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000035361605 523568944 /nfs/dbraw/zinc/56/89/44/523568944.db2.gz GDDGAZNOOMDCPW-XMMPIXPASA-N 1 2 433.602 4.964 50 0 IJAALO CN(Cc1nc2ccccc2s1)C(=O)C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000035361605 523568949 /nfs/dbraw/zinc/56/89/49/523568949.db2.gz GDDGAZNOOMDCPW-XMMPIXPASA-N 1 2 433.602 4.964 50 0 IJAALO Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)c(C)c1 ZINC000022907938 524319744 /nfs/dbraw/zinc/31/97/44/524319744.db2.gz MQHIHAQTPUEGFO-QFIPXVFZSA-N 1 2 440.634 4.751 50 0 IJAALO Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)[N@H+]2CCc3ccccc3C2)c(C)c1 ZINC000022907938 524319751 /nfs/dbraw/zinc/31/97/51/524319751.db2.gz MQHIHAQTPUEGFO-QFIPXVFZSA-N 1 2 440.634 4.751 50 0 IJAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccs3)CC2)cc1 ZINC000021159446 524771286 /nfs/dbraw/zinc/77/12/86/524771286.db2.gz AOAJAGJXWRKYKA-UHFFFAOYSA-N 1 2 444.604 4.987 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3)cc2c1[C@@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805662 525429952 /nfs/dbraw/zinc/42/99/52/525429952.db2.gz QFCNGLVGGAEVNT-RUZDIDTESA-N 1 2 426.520 4.545 50 0 IJAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3C)cc2c1[C@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805829 525430419 /nfs/dbraw/zinc/43/04/19/525430419.db2.gz FVPABUBGQCVENP-SANMLTNESA-N 1 2 440.547 4.854 50 0 IJAALO COc1cccc(-c2nc(C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)c(C)o2)c1OC ZINC000015063917 525725622 /nfs/dbraw/zinc/72/56/22/525725622.db2.gz PVAFWVWGRXUOMB-UHFFFAOYSA-N 1 2 441.959 4.951 50 0 IJAALO Cc1ccc(-n2cc(C[NH+]3CCN(C(=O)c4ccco4)CC3)c(-c3ccc(F)cc3)n2)cc1 ZINC000020540966 525907098 /nfs/dbraw/zinc/90/70/98/525907098.db2.gz JFFCBYCQMQWNEM-UHFFFAOYSA-N 1 2 444.510 4.538 50 0 IJAALO COc1cccc(CN(C)C(=O)c2ccc(SCc3cn4ccccc4[nH+]3)cc2)c1OC ZINC000012552767 525910041 /nfs/dbraw/zinc/91/00/41/525910041.db2.gz RPBCHWMVFWQRHQ-UHFFFAOYSA-N 1 2 447.560 4.916 50 0 IJAALO CSc1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1 ZINC000035404295 525996530 /nfs/dbraw/zinc/99/65/30/525996530.db2.gz MOPBLCSJNUFDMX-UHFFFAOYSA-N 1 2 446.620 4.617 50 0 IJAALO CSc1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1 ZINC000035404295 525996541 /nfs/dbraw/zinc/99/65/41/525996541.db2.gz MOPBLCSJNUFDMX-UHFFFAOYSA-N 1 2 446.620 4.617 50 0 IJAALO Cc1noc(C)c1CSc1ccccc1C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000013113211 526528292 /nfs/dbraw/zinc/52/82/92/526528292.db2.gz JCKVOGFYRAVXLR-UHFFFAOYSA-N 1 2 427.595 4.603 50 0 IJAALO O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000020608346 526588310 /nfs/dbraw/zinc/58/83/10/526588310.db2.gz MRYBKOMUQLDNNR-UHFFFAOYSA-N 1 2 434.298 4.746 50 0 IJAALO O=C(c1cc2occc2c(Nc2ccc(Cl)cc2)n1)N1CCN(c2cccc[nH+]2)CC1 ZINC000035503239 526644699 /nfs/dbraw/zinc/64/46/99/526644699.db2.gz OWUYDAWBTYPAFQ-UHFFFAOYSA-N 1 2 433.899 4.582 50 0 IJAALO Clc1ccccc1-c1nnc([C@H](c2ccccc2)[NH+]2CCN(c3ccccn3)CC2)o1 ZINC000020509649 526985236 /nfs/dbraw/zinc/98/52/36/526985236.db2.gz MJOPWGJGXCMLTM-QFIPXVFZSA-N 1 2 431.927 4.697 50 0 IJAALO Cc1nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000021795559 527003029 /nfs/dbraw/zinc/00/30/29/527003029.db2.gz VVQONUAPSWRQQS-UHFFFAOYSA-N 1 2 438.919 4.663 50 0 IJAALO Cn1c(CCc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc2)[nH+]c2ccccc21 ZINC000021357712 527050368 /nfs/dbraw/zinc/05/03/68/527050368.db2.gz UNNZIARUOHSEPF-UHFFFAOYSA-N 1 2 428.492 4.774 50 0 IJAALO O=S(=O)(Cc1ccc(Cl)cc1)NC[C@H](c1ccsc1)[N@@H+]1CCc2ccccc2C1 ZINC000022767580 527190136 /nfs/dbraw/zinc/19/01/36/527190136.db2.gz POVOBQGWUSOGLM-JOCHJYFZSA-N 1 2 447.025 4.621 50 0 IJAALO O=S(=O)(Cc1ccc(Cl)cc1)NC[C@H](c1ccsc1)[N@H+]1CCc2ccccc2C1 ZINC000022767580 527190140 /nfs/dbraw/zinc/19/01/40/527190140.db2.gz POVOBQGWUSOGLM-JOCHJYFZSA-N 1 2 447.025 4.621 50 0 IJAALO Cc1nc2sc3c(c2c2nc(-c4ccccc4O)nn21)CC[N@@H+](Cc1ccccc1)C3 ZINC000020567226 527208238 /nfs/dbraw/zinc/20/82/38/527208238.db2.gz WORUBWCSIWREPW-UHFFFAOYSA-N 1 2 427.533 4.578 50 0 IJAALO Cc1nc2sc3c(c2c2nc(-c4ccccc4O)nn21)CC[N@H+](Cc1ccccc1)C3 ZINC000020567226 527208245 /nfs/dbraw/zinc/20/82/45/527208245.db2.gz WORUBWCSIWREPW-UHFFFAOYSA-N 1 2 427.533 4.578 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccc(F)cc1 ZINC000012539774 527465508 /nfs/dbraw/zinc/46/55/08/527465508.db2.gz GLNNADFGLOJBMR-HSZRJFAPSA-N 1 2 433.458 4.797 50 0 IJAALO OC1(c2ccc3c(c2)C[N@@H+](Cc2ccsc2)CCO3)CCN(c2ccccc2F)CC1 ZINC000012451945 527513824 /nfs/dbraw/zinc/51/38/24/527513824.db2.gz LQBZXSQLSQCCPN-UHFFFAOYSA-N 1 2 438.568 4.770 50 0 IJAALO OC1(c2ccc3c(c2)C[N@H+](Cc2ccsc2)CCO3)CCN(c2ccccc2F)CC1 ZINC000012451945 527513830 /nfs/dbraw/zinc/51/38/30/527513830.db2.gz LQBZXSQLSQCCPN-UHFFFAOYSA-N 1 2 438.568 4.770 50 0 IJAALO Cc1ccccc1-n1c[nH+]c2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21 ZINC000002341976 555770191 /nfs/dbraw/zinc/77/01/91/555770191.db2.gz SFWQDBBQQZYFLD-UHFFFAOYSA-N 1 2 442.338 4.897 50 0 IJAALO CCCn1c2ccccc2[nH+]c1N1CCC(NC(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000034907117 555920741 /nfs/dbraw/zinc/92/07/41/555920741.db2.gz FJZOIZVWXNLEBO-UHFFFAOYSA-N 1 2 430.474 4.864 50 0 IJAALO Cc1ccc(-c2cc(C(=O)NCCCn3cc[nH+]c3)c3cc(Br)ccc3n2)o1 ZINC000006862418 556107176 /nfs/dbraw/zinc/10/71/76/556107176.db2.gz RMTHAUAHUUYLDI-UHFFFAOYSA-N 1 2 439.313 4.582 50 0 aggregator IJAALO Cc1c2nc(N(CCCn3cc[nH+]c3)C(=O)COc3ccccc3)sc2ccc1Cl ZINC000010586057 556115446 /nfs/dbraw/zinc/11/54/46/556115446.db2.gz VFHGYKZDGLJOSH-UHFFFAOYSA-N 1 2 440.956 4.957 50 0 IJAALO COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)ccc1O ZINC000009289569 556273778 /nfs/dbraw/zinc/27/37/78/556273778.db2.gz SASKSPJNJHXPKR-HSZRJFAPSA-N 1 2 426.476 4.678 50 0 IJAALO COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000010060191 556324469 /nfs/dbraw/zinc/32/44/69/556324469.db2.gz POFCSBHRNWZWKT-DEOSSOPVSA-N 1 2 440.503 4.981 50 0 IJAALO C[C@H](c1nnc(SCc2nc(-c3cccs3)no2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000032668411 556418178 /nfs/dbraw/zinc/41/81/78/556418178.db2.gz MUYHMBCSJXABQT-GFCCVEGCSA-N 1 2 446.989 4.947 50 0 IJAALO CC[NH+](CC)[C@@H](CNC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccccc1Cl ZINC000028288947 556448793 /nfs/dbraw/zinc/44/87/93/556448793.db2.gz IVSHRILGUQHHHH-SFHVURJKSA-N 1 2 433.335 4.913 50 0 IJAALO C[C@@H]([NH2+]Cc1cc2cc3c(cc2nc1OCc1cccc(F)c1)OCO3)c1nccs1 ZINC000014989969 556474392 /nfs/dbraw/zinc/47/43/92/556474392.db2.gz JRNBMCSPHULFMX-CQSZACIVSA-N 1 2 437.496 4.989 50 0 IJAALO C[C@@H](c1nnc(Sc2nccc(C(F)(F)F)n2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000029438817 556475319 /nfs/dbraw/zinc/47/53/19/556475319.db2.gz WJSUOKWSJKKUQW-AWEZNQCLSA-N 1 2 434.491 4.774 50 0 IJAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1csc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 ZINC000016263154 556595092 /nfs/dbraw/zinc/59/50/92/556595092.db2.gz MFFANVJKNZVUQV-SFHVURJKSA-N 1 2 426.904 4.856 50 0 IJAALO Cc1sc(-c2c(Cl)cccc2Cl)nc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000011866138 556665716 /nfs/dbraw/zinc/66/57/16/556665716.db2.gz CJVAXFXQNXVIPB-UHFFFAOYSA-N 1 2 433.364 4.783 50 0 IJAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)nc(C)[nH+]1 ZINC000033027419 556706428 /nfs/dbraw/zinc/70/64/28/556706428.db2.gz XUMAEEVGCNEGKX-UHFFFAOYSA-N 1 2 439.585 4.792 50 0 IJAALO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(SC(F)F)cc1 ZINC000058159414 556763794 /nfs/dbraw/zinc/76/37/94/556763794.db2.gz DMULKESJSIWBMG-UHFFFAOYSA-N 1 2 445.457 4.781 50 0 IJAALO Cc1noc(C)c1COc1ccc(C(=O)NC[C@@H](c2c(F)cccc2Cl)[NH+](C)C)cc1 ZINC000058169366 556767799 /nfs/dbraw/zinc/76/77/99/556767799.db2.gz OMDLYRIAJHRZTJ-NRFANRHFSA-N 1 2 445.922 4.696 50 0 IJAALO COc1cc(OC)cc(C(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)c1 ZINC000033078148 556852983 /nfs/dbraw/zinc/85/29/83/556852983.db2.gz MDTKXRKNMPCNQB-UHFFFAOYSA-N 1 2 447.539 4.788 50 0 IJAALO O=C(Cc1c2ccccc2[nH]c1Sc1ccccc1F)N1CCN(c2cccc[nH+]2)CC1 ZINC000033116273 556862006 /nfs/dbraw/zinc/86/20/06/556862006.db2.gz ARWYWOGICCKLBA-UHFFFAOYSA-N 1 2 446.551 4.745 50 0 IJAALO CCCCc1[nH]c(CN2CCCC[C@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)c[nH+]1 ZINC000019742915 556887195 /nfs/dbraw/zinc/88/71/95/556887195.db2.gz TXQWDXKEEKAXAB-QHCPKHFHSA-N 1 2 434.588 4.548 50 0 IJAALO CCCCc1[nH]cc(CN2CCCC[C@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)[nH+]1 ZINC000019742915 556887199 /nfs/dbraw/zinc/88/71/99/556887199.db2.gz TXQWDXKEEKAXAB-QHCPKHFHSA-N 1 2 434.588 4.548 50 0 IJAALO COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[N@@H+](C)C4)cc1 ZINC000019883624 556937819 /nfs/dbraw/zinc/93/78/19/556937819.db2.gz GYXPPGLQRCZYBB-UHFFFAOYSA-N 1 2 449.601 4.736 50 0 IJAALO COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[N@H+](C)C4)cc1 ZINC000019883624 556937822 /nfs/dbraw/zinc/93/78/22/556937822.db2.gz GYXPPGLQRCZYBB-UHFFFAOYSA-N 1 2 449.601 4.736 50 0 IJAALO Cn1cc[nH+]c1[C@H](NC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1)c1ccccc1 ZINC000023054920 556988707 /nfs/dbraw/zinc/98/87/07/556988707.db2.gz XSORBIGTYAJHBR-RAFMOHDBSA-N 1 2 427.639 4.628 50 0 IJAALO C[N@@H+]1CCc2c(sc3nc(NC4CCCCC4)n(-c4cccc(Cl)c4)c(=O)c32)C1 ZINC000020393934 557013203 /nfs/dbraw/zinc/01/32/03/557013203.db2.gz PTBJXELQXRIDKL-UHFFFAOYSA-N 1 2 428.989 4.833 50 0 IJAALO C[N@H+]1CCc2c(sc3nc(NC4CCCCC4)n(-c4cccc(Cl)c4)c(=O)c32)C1 ZINC000020393934 557013207 /nfs/dbraw/zinc/01/32/07/557013207.db2.gz PTBJXELQXRIDKL-UHFFFAOYSA-N 1 2 428.989 4.833 50 0 IJAALO COc1ccc(CSc2[nH+]ccc3c2ccn3CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000033298632 557074538 /nfs/dbraw/zinc/07/45/38/557074538.db2.gz SMVPYAVWSXQONF-UHFFFAOYSA-N 1 2 433.533 4.985 50 0 IJAALO COc1ccccc1C[N@H+](CC(=O)N1c2ccccc2NC(=O)C[C@H]1C)Cc1cccs1 ZINC000024816732 557168794 /nfs/dbraw/zinc/16/87/94/557168794.db2.gz KIZGPOVSDSXNFL-GOSISDBHSA-N 1 2 449.576 4.523 50 0 IJAALO COc1ccccc1C[N@@H+](CC(=O)N1c2ccccc2NC(=O)C[C@H]1C)Cc1cccs1 ZINC000024816732 557168797 /nfs/dbraw/zinc/16/87/97/557168797.db2.gz KIZGPOVSDSXNFL-GOSISDBHSA-N 1 2 449.576 4.523 50 0 IJAALO Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000024871676 557173624 /nfs/dbraw/zinc/17/36/24/557173624.db2.gz ACSSMMXISKTLNF-QGZVFWFLSA-N 1 2 444.988 4.947 50 0 IJAALO O=C(COCc1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023316993 557215362 /nfs/dbraw/zinc/21/53/62/557215362.db2.gz MCJBGUFNUOJXAK-SANMLTNESA-N 1 2 434.967 4.790 50 0 IJAALO COc1ccc2c(c1)C1=C([C@@H](c3ccc(F)cc3)N3NC=NC3=[NH+]1)[C@H](c1ccc(C)cc1)O2 ZINC000025783850 557226510 /nfs/dbraw/zinc/22/65/10/557226510.db2.gz ZYXIFFHDPZZVEO-RPBOFIJWSA-N 1 2 440.478 4.947 50 0 IJAALO C[C@H](c1nc2ccccc2s1)[NH+]1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 ZINC000026892297 557250071 /nfs/dbraw/zinc/25/00/71/557250071.db2.gz ONEVHQLPFXYNHN-OAHLLOKOSA-N 1 2 439.972 4.879 50 0 IJAALO CC[C@H](C)NC(=O)c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)c(C)o2)cc1 ZINC000085385003 557345744 /nfs/dbraw/zinc/34/57/44/557345744.db2.gz FTTZUUBVEZCVJD-IBGZPJMESA-N 1 2 432.568 4.501 50 0 IJAALO CC[NH+]1CCN(C(=O)c2ccc(-c3cc(-c4ccc(N5CCCCC5)cc4)[nH]n3)cc2)CC1 ZINC000023332961 557346630 /nfs/dbraw/zinc/34/66/30/557346630.db2.gz BZNMCNOWPSGTEK-UHFFFAOYSA-N 1 2 443.595 4.512 50 0 IJAALO O=C(c1c[nH]c2ccccc21)[C@H]([NH2+]Cc1ccccc1CN1CCOCC1)c1ccccc1 ZINC000023968590 557389650 /nfs/dbraw/zinc/38/96/50/557389650.db2.gz IUKIWEZWIACVNX-HHHXNRCGSA-N 1 2 439.559 4.714 50 0 IJAALO C[C@@H]1C[C@@H](C)C[NH+]([C@@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2F)C1 ZINC000102894315 557406113 /nfs/dbraw/zinc/40/61/13/557406113.db2.gz VXLOWTPWCAVFAY-HBUWYVDXSA-N 1 2 426.517 4.963 50 0 IJAALO Oc1ccc2c(c1)Oc1ncnc(NCCCn3cc[nH+]c3)c1[C@H]2c1ccccc1Cl ZINC000044928709 557541066 /nfs/dbraw/zinc/54/10/66/557541066.db2.gz UHPIRWWWTSCOTL-FQEVSTJZSA-N 1 2 433.899 4.820 50 0 IJAALO Cc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](Cc1ccccc1)CC3 ZINC000008599324 562954652 /nfs/dbraw/zinc/95/46/52/562954652.db2.gz KJQMWICIMYTVMN-UHFFFAOYSA-N 1 2 428.561 4.998 50 0 IJAALO Cc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@H+](Cc1ccccc1)CC3 ZINC000008599324 562954653 /nfs/dbraw/zinc/95/46/53/562954653.db2.gz KJQMWICIMYTVMN-UHFFFAOYSA-N 1 2 428.561 4.998 50 0 IJAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)[nH+]1 ZINC000017013721 563021209 /nfs/dbraw/zinc/02/12/09/563021209.db2.gz VZBFPHQTBLTMAI-UHFFFAOYSA-N 1 2 443.960 4.583 50 0 IJAALO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1Cc1ccccc1)[NH+](C)C ZINC000003553123 568750685 /nfs/dbraw/zinc/75/06/85/568750685.db2.gz GJLSVQLJIWOHNJ-OAQYLSRUSA-N 1 2 437.613 4.687 50 0 IJAALO COc1c2c(c(NC(=O)c3cc(C)c(-c4ccccc4)s3)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124115 568781486 /nfs/dbraw/zinc/78/14/86/568781486.db2.gz DJJOADAICIVHQG-UHFFFAOYSA-N 1 2 436.533 4.701 50 0 biogenic IJAALO COc1c2c(c(NC(=O)c3cc(C)c(-c4ccccc4)s3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124115 568781487 /nfs/dbraw/zinc/78/14/87/568781487.db2.gz DJJOADAICIVHQG-UHFFFAOYSA-N 1 2 436.533 4.701 50 0 biogenic IJAALO Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Nc2cc(N(C)C)[nH+]c(C)n2)cc1 ZINC000015671324 568803043 /nfs/dbraw/zinc/80/30/43/568803043.db2.gz GSIMWZVXLNGFDV-UHFFFAOYSA-N 1 2 439.585 4.827 50 0 IJAALO O=C(CCc1cn(Cc2ccccc2F)c2ccccc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000015678334 568804732 /nfs/dbraw/zinc/80/47/32/568804732.db2.gz IHLLEYMGCOIOMN-UHFFFAOYSA-N 1 2 442.538 4.505 50 0 IJAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000035794579 568923089 /nfs/dbraw/zinc/92/30/89/568923089.db2.gz UJCGVFQJDCXBEG-UHFFFAOYSA-N 1 2 434.971 4.608 50 0 IJAALO COc1cc(OC)cc(-c2nn(C[NH+]3CCC(Cc4ccccc4)CC3)c(=S)o2)c1 ZINC000089424037 568924377 /nfs/dbraw/zinc/92/43/77/568924377.db2.gz WHDGCQNFTJDXIQ-UHFFFAOYSA-N 1 2 425.554 4.802 50 0 IJAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3ccccc3)C3CCCC3)CC2)cc1 ZINC000036311290 568997095 /nfs/dbraw/zinc/99/70/95/568997095.db2.gz STMJZAJSZXQBIZ-VWLOTQADSA-N 1 2 447.623 4.939 50 0 IJAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000036425584 569108183 /nfs/dbraw/zinc/10/81/83/569108183.db2.gz FFWUSBLZMVKOIN-WNSKOXEYSA-N 1 2 437.590 4.521 50 0 IJAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000036425584 569108185 /nfs/dbraw/zinc/10/81/85/569108185.db2.gz FFWUSBLZMVKOIN-WNSKOXEYSA-N 1 2 437.590 4.521 50 0 IJAALO FC(F)(F)c1cccc(-c2noc(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)c1 ZINC000010036675 569151910 /nfs/dbraw/zinc/15/19/10/569151910.db2.gz MNDYGZQGGVSYGC-KRWDZBQOSA-N 1 2 431.414 4.864 50 0 IJAALO FC(F)(F)c1cccc(-c2noc(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)c1 ZINC000010036675 569151911 /nfs/dbraw/zinc/15/19/11/569151911.db2.gz MNDYGZQGGVSYGC-KRWDZBQOSA-N 1 2 431.414 4.864 50 0 IJAALO C[C@H](NC(=O)c1cccs1)[C@@H](c1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000016891156 569165775 /nfs/dbraw/zinc/16/57/75/569165775.db2.gz NFUCENPJYVCNPX-KKSFZXQISA-N 1 2 429.586 4.631 50 0 IJAALO COc1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=[NH+]3)cc1 ZINC000002363152 569287731 /nfs/dbraw/zinc/28/77/31/569287731.db2.gz CTTVQNNUWJPABR-BJKOFHAPSA-N 1 2 426.451 4.639 50 0 IJAALO Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCc1cc[nH+]c(NC2CC2)c1 ZINC000095464995 569370655 /nfs/dbraw/zinc/37/06/55/569370655.db2.gz VYSVBVNJFHGNQB-UHFFFAOYSA-N 1 2 444.366 4.624 50 0 IJAALO Cc1cc(Br)cc(C)c1NCc1[nH+]ccn1CC(=O)N1[C@H](C)CCC[C@H]1C ZINC000096012846 569380141 /nfs/dbraw/zinc/38/01/41/569380141.db2.gz NLSMKIAOSKQFSE-IAGOWNOFSA-N 1 2 433.394 4.664 50 0 IJAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccccc1F ZINC000096316758 569392891 /nfs/dbraw/zinc/39/28/91/569392891.db2.gz MAEXHOSGROYVMM-UHFFFAOYSA-N 1 2 441.595 4.522 50 0 IJAALO CC[C@@H](C)c1nc(N2CCN(C(=O)NC(C)(C)C)CC2)c(Cc2ccc(C)cc2)c(C)[nH+]1 ZINC000096317279 569393208 /nfs/dbraw/zinc/39/32/08/569393208.db2.gz OQDAUBURWUSRMU-LJQANCHMSA-N 1 2 437.632 4.828 50 0 IJAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1cc(C)ccc1C ZINC000096317335 569393283 /nfs/dbraw/zinc/39/32/83/569393283.db2.gz WRERMYODLIVKKM-UHFFFAOYSA-N 1 2 432.612 4.573 50 0 IJAALO CCOc1ccc(NC(=O)c2ccccc2NC(=O)C[N@H+](C)Cc2ccccc2F)cc1 ZINC000003356724 569447629 /nfs/dbraw/zinc/44/76/29/569447629.db2.gz SXINPLCAUIUFMN-UHFFFAOYSA-N 1 2 435.499 4.547 50 0 IJAALO CCOc1ccc(NC(=O)c2ccccc2NC(=O)C[N@@H+](C)Cc2ccccc2F)cc1 ZINC000003356724 569447630 /nfs/dbraw/zinc/44/76/30/569447630.db2.gz SXINPLCAUIUFMN-UHFFFAOYSA-N 1 2 435.499 4.547 50 0 IJAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)C12C[C@@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 ZINC000032246827 569460955 /nfs/dbraw/zinc/46/09/55/569460955.db2.gz RZOGZVOUVIBGCX-RJAVSUSUSA-N 1 2 444.619 4.673 50 0 IJAALO O=C(c1c[nH+]c2ccc(F)cc2c1N1CCN(c2ccccc2Cl)CC1)N1CCCC1 ZINC000067287995 569467383 /nfs/dbraw/zinc/46/73/83/569467383.db2.gz XBGBYOWDGUEXML-UHFFFAOYSA-N 1 2 438.934 4.590 50 0 IJAALO Cc1ccc(C)c(N2CCN(c3c(C(=O)N4CCCC4)c[nH+]c4ccc(F)cc43)CC2)c1 ZINC000067287978 569467393 /nfs/dbraw/zinc/46/73/93/569467393.db2.gz BEFUOUNWGIICQL-UHFFFAOYSA-N 1 2 432.543 4.553 50 0 IJAALO COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(OCc3cn4cccc(C)c4[nH+]3)cc2)c1 ZINC000008725269 569472153 /nfs/dbraw/zinc/47/21/53/569472153.db2.gz OYXPTZFIZXYMLX-GOSISDBHSA-N 1 2 445.519 4.730 50 0 IJAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)c1c[nH]c2ccccc21 ZINC000008726132 569472223 /nfs/dbraw/zinc/47/22/23/569472223.db2.gz WHGIUWWMRDYCBB-KRWDZBQOSA-N 1 2 431.565 4.708 50 0 IJAALO CCCc1[nH+]c2ccccc2n1CC(=O)Nn1c(C)c(C(=O)OCC)cc1-c1ccccc1 ZINC000039929756 569482029 /nfs/dbraw/zinc/48/20/29/569482029.db2.gz LOWQXGFQPKGXHW-UHFFFAOYSA-N 1 2 444.535 4.713 50 0 IJAALO Brc1ccc(C[NH+]2CCN(c3ncnc4c5ccccc5oc43)CC2)s1 ZINC000069447855 569506531 /nfs/dbraw/zinc/50/65/31/569506531.db2.gz JJSCGOINBPYDCE-UHFFFAOYSA-N 1 2 429.343 4.522 50 0 IJAALO CC(C)(C)c1ccccc1NC(=O)CSc1[nH+]cnc2c1cnn2Cc1ccccc1 ZINC000009497084 569541279 /nfs/dbraw/zinc/54/12/79/569541279.db2.gz OHHHGLIZZDSUBL-UHFFFAOYSA-N 1 2 431.565 4.903 50 0 IJAALO CC[C@H](c1nnc(SCc2nc(-c3ccccc3)no2)n1Cc1ccccc1)[NH+](C)C ZINC000009502611 569541700 /nfs/dbraw/zinc/54/17/00/569541700.db2.gz MISUXWAYDKLNIY-LJQANCHMSA-N 1 2 434.569 4.681 50 0 IJAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)n1 ZINC000009572549 569547808 /nfs/dbraw/zinc/54/78/08/569547808.db2.gz VONHNUXAWJSAMJ-UHFFFAOYSA-N 1 2 445.976 4.829 50 0 IJAALO C[C@@H](c1nnc(SCc2cn3ccccc3n2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009729741 569564289 /nfs/dbraw/zinc/56/42/89/569564289.db2.gz AKFYUWIGYNQLBG-KRWDZBQOSA-N 1 2 436.560 4.893 50 0 IJAALO