smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000718642 557148884 /nfs/dbraw/zinc/14/88/84/557148884.db2.gz BCHIYVHPMGMLET-UHFFFAOYSA-N 1 2 426.477 0.077 50 0 ICAALO Cn1c2ccc(Nc3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cc2n(C)c1=O ZINC000001070511 527104150 /nfs/dbraw/zinc/10/41/50/527104150.db2.gz QXUOLRNZPNXGDH-UHFFFAOYSA-N 1 2 426.481 0.479 50 0 ICAALO O=c1c2cc3c(=O)n(CCCn4cc[nH+]c4)c(=O)c3cc2c(=O)n1CCCn1ccnc1 ZINC000001144598 555652401 /nfs/dbraw/zinc/65/24/01/555652401.db2.gz PXNADUDXUQLPJY-UHFFFAOYSA-N 1 2 432.440 0.486 50 0 ICAALO CCn1cc(C(=O)NCCN2CCOCC2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000001248325 132240682 /nfs/dbraw/zinc/24/06/82/132240682.db2.gz BGQRICSQKNMKGO-UHFFFAOYSA-N 1 2 445.539 0.974 50 0 ICAALO CN(Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC[NH+]1CCOCC1)Cc1ccccc1 ZINC000001311508 555689684 /nfs/dbraw/zinc/68/96/84/555689684.db2.gz GXADJOUMPVUONN-UHFFFAOYSA-N 1 2 426.521 0.398 50 0 ICAALO Cn1c2nc(C[NH+]3CCC(C(N)=O)CC3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000002201160 562926309 /nfs/dbraw/zinc/92/63/09/562926309.db2.gz XYMXFWACOPWRFP-UHFFFAOYSA-N 1 2 438.532 0.764 50 0 ICAALO Cn1c2nc(C[NH+]3CCC(C(N)=O)CC3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000002212431 562926339 /nfs/dbraw/zinc/92/63/39/562926339.db2.gz ALQDAGWCEIOMDA-UHFFFAOYSA-N 1 2 428.468 0.318 50 0 ICAALO Cn1c2nc(C[NH+]3CCC(C(N)=O)CC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000002359914 562927127 /nfs/dbraw/zinc/92/71/27/562927127.db2.gz GPXDPLLLCRTYGX-UHFFFAOYSA-N 1 2 444.923 0.833 50 0 ICAALO Cc1cc2c(ncn(CC(=O)NCC(=O)N3CCN(c4cccc[nH+]4)CC3)c2=O)s1 ZINC000002940783 132259434 /nfs/dbraw/zinc/25/94/34/132259434.db2.gz DYVOZJLLZUHVES-UHFFFAOYSA-N 1 2 426.502 0.626 50 0 ICAALO COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)c2cc1OC ZINC000004792323 132274233 /nfs/dbraw/zinc/27/42/33/132274233.db2.gz JGDIFZTXFPZUTB-UHFFFAOYSA-N 1 2 439.472 0.841 50 0 ICAALO Cn1c2nc(NCCCn3cc[nH+]c3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000005356637 556047610 /nfs/dbraw/zinc/04/76/10/556047610.db2.gz WXBXKNLKTGNSPR-HNNXBMFYSA-N 1 2 439.476 0.562 50 0 ICAALO Cn1c2nc(NCCCn3cc[nH+]c3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000005356648 556047521 /nfs/dbraw/zinc/04/75/21/556047521.db2.gz WXBXKNLKTGNSPR-OAHLLOKOSA-N 1 2 439.476 0.562 50 0 ICAALO Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000008684097 562962162 /nfs/dbraw/zinc/96/21/62/562962162.db2.gz SZOQSTVDRCSOHR-GOSISDBHSA-N 1 2 449.533 0.251 50 0 ICAALO Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000008684098 562962159 /nfs/dbraw/zinc/96/21/59/562962159.db2.gz SZOQSTVDRCSOHR-SFHVURJKSA-N 1 2 449.533 0.251 50 0 ICAALO C[N@@H+](CC(=O)N1CCCC1)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000008724497 569471994 /nfs/dbraw/zinc/47/19/94/569471994.db2.gz AUSLGVMDSWYKBJ-UHFFFAOYSA-N 1 2 448.589 0.562 50 0 ICAALO C[N@H+](CC(=O)N1CCCC1)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000008724497 569471993 /nfs/dbraw/zinc/47/19/93/569471993.db2.gz AUSLGVMDSWYKBJ-UHFFFAOYSA-N 1 2 448.589 0.562 50 0 ICAALO CC(C)[N@@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000008756214 569474050 /nfs/dbraw/zinc/47/40/50/569474050.db2.gz GJMZJEIRGZFJKJ-UHFFFAOYSA-N 1 2 432.546 0.868 50 0 ICAALO CC(C)[N@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000008756214 569474049 /nfs/dbraw/zinc/47/40/49/569474049.db2.gz GJMZJEIRGZFJKJ-UHFFFAOYSA-N 1 2 432.546 0.868 50 0 ICAALO CCn1cc(C(=O)NCCC(=O)NCCc2c[nH]c[nH+]2)c(=O)c2cc3c(cc21)OCO3 ZINC000008791945 569476342 /nfs/dbraw/zinc/47/63/42/569476342.db2.gz JTMLUQHQACGLLU-UHFFFAOYSA-N 1 2 425.445 0.952 50 0 biogenic ICAALO CCn1cc(C(=O)NCCC(=O)NCCc2c[nH+]c[nH]2)c(=O)c2cc3c(cc21)OCO3 ZINC000008791945 569476341 /nfs/dbraw/zinc/47/63/41/569476341.db2.gz JTMLUQHQACGLLU-UHFFFAOYSA-N 1 2 425.445 0.952 50 0 biogenic ICAALO Cn1c2nc(N3CC[NH+](C)CC3)n(CC(=O)c3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000008846457 569479089 /nfs/dbraw/zinc/47/90/89/569479089.db2.gz GZHWGVLOHMFLFZ-UHFFFAOYSA-N 1 2 430.896 0.722 50 0 biogenic ICAALO NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(C[NH+]3CCCC3)o2)cc1 ZINC000008965813 556851832 /nfs/dbraw/zinc/85/18/32/556851832.db2.gz JYJOTOSHZJHDQN-UHFFFAOYSA-N 1 2 425.536 0.764 50 0 ICAALO CC1=[NH+]N(CC(N)=O)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1 ZINC000008992817 569495368 /nfs/dbraw/zinc/49/53/68/569495368.db2.gz XMPYNAIYBYEYKX-UHFFFAOYSA-N 1 2 433.831 0.419 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)c4ccccc4)CC3)nc2)CC1 ZINC000009119427 132304724 /nfs/dbraw/zinc/30/47/24/132304724.db2.gz LHTZXZRGWUCQCJ-UHFFFAOYSA-N 1 2 429.546 0.980 50 0 ICAALO Cn1c2nc(C[NH+]3CCC(C(N)=O)CC3)n(Cc3cccc(Cl)c3)c2c(=O)n(C)c1=O ZINC000009124257 569504286 /nfs/dbraw/zinc/50/42/86/569504286.db2.gz UCYPURHGRJBPSY-UHFFFAOYSA-N 1 2 444.923 0.833 50 0 ICAALO Cn1c2nc(C[NH+]3CCC(C(N)=O)CC3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000009243457 569514975 /nfs/dbraw/zinc/51/49/75/569514975.db2.gz OEZZSBVRIDBDCL-UHFFFAOYSA-N 1 2 428.468 0.318 50 0 ICAALO CCOC(=O)N1CCN(C(=O)C[NH+]2CCC(NS(=O)(=O)c3ccccc3)CC2)CC1 ZINC000009254925 569516406 /nfs/dbraw/zinc/51/64/06/569516406.db2.gz GNZKNXKBANWPLJ-UHFFFAOYSA-N 1 2 438.550 0.730 50 0 ICAALO O=c1c2cc3c(=O)n(CCCc4[nH]cc[nH+]4)c(=O)c3cc2c(=O)n1CCCc1ncc[nH]1 ZINC000009287749 556272205 /nfs/dbraw/zinc/27/22/05/556272205.db2.gz DTDBIFMATIFWCT-UHFFFAOYSA-N 1 2 432.440 0.624 50 0 ICAALO Cn1c2nc(C[NH+]3CCC(C(N)=O)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000009293104 569520161 /nfs/dbraw/zinc/52/01/61/569520161.db2.gz HXWVSZKSRDPOLN-UHFFFAOYSA-N 1 2 444.923 0.833 50 0 ICAALO CCn1cc(C(=O)NCC(=O)NCCCn2cc[nH+]c2)c(=O)c2cc3c(cc21)OCO3 ZINC000009410786 569531419 /nfs/dbraw/zinc/53/14/19/569531419.db2.gz LYZVTAIJGVTSPN-UHFFFAOYSA-N 1 2 425.445 0.883 50 0 ICAALO CCN1c2ccc(Br)cc2[C@@H](NC(=O)C(=O)N2CC[NH+](CCO)CC2)C1=O ZINC000009418934 569532510 /nfs/dbraw/zinc/53/25/10/569532510.db2.gz YNZHEYFMNCQFAP-OAHLLOKOSA-N 1 2 439.310 0.109 50 0 ICAALO CCN(C(=O)C[NH+]1CCC(C(=O)OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009507233 562972516 /nfs/dbraw/zinc/97/25/16/562972516.db2.gz KMHGAHYQKCFUPE-UHFFFAOYSA-N 1 2 443.504 0.405 50 0 ICAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1 ZINC000009518935 569544219 /nfs/dbraw/zinc/54/42/19/569544219.db2.gz RELKBSAACIKEJM-CQSZACIVSA-N 1 2 441.535 0.004 50 0 ICAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1 ZINC000009518936 569544191 /nfs/dbraw/zinc/54/41/91/569544191.db2.gz RELKBSAACIKEJM-AWEZNQCLSA-N 1 2 441.535 0.004 50 0 ICAALO CCOC(=O)C1CC[NH+](CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)CC1 ZINC000009577417 556300415 /nfs/dbraw/zinc/30/04/15/556300415.db2.gz LLJXLCFWNKLXKR-SFHVURJKSA-N 1 2 430.505 0.617 50 0 ICAALO CCOC(=O)C1CC[NH+](CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)CC1 ZINC000009577419 556300526 /nfs/dbraw/zinc/30/05/26/556300526.db2.gz LLJXLCFWNKLXKR-GOSISDBHSA-N 1 2 430.505 0.617 50 0 ICAALO O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2cccc[nH+]2)CC1 ZINC000009671481 132325051 /nfs/dbraw/zinc/32/50/51/132325051.db2.gz NLBRSHOBSRHERD-UHFFFAOYSA-N 1 2 432.502 0.870 50 0 ICAALO Cn1cc(C(=O)NCC[NH+]2CCOCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 ZINC000009820105 569569379 /nfs/dbraw/zinc/56/93/79/569569379.db2.gz GNTORGSVNKUKNJ-UHFFFAOYSA-N 1 2 431.880 0.733 50 0 ICAALO CCn1c(C[NH+]2CCC(NS(C)(=O)=O)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009858117 569571700 /nfs/dbraw/zinc/57/17/00/569571700.db2.gz AAMQRCLJQDBUGB-UHFFFAOYSA-N 1 2 443.595 0.820 50 0 ICAALO CCCCn1c2ccc(S(N)(=O)=O)cc2nc1C[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000009858119 569571748 /nfs/dbraw/zinc/57/17/48/569571748.db2.gz CUTMQQLOBBDEDR-UHFFFAOYSA-N 1 2 443.595 0.997 50 0 ICAALO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000010233865 569579603 /nfs/dbraw/zinc/57/96/03/569579603.db2.gz IFWCWQJHTGSSJC-UHFFFAOYSA-N 1 2 425.449 0.035 50 0 ICAALO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CC[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000010233874 569579621 /nfs/dbraw/zinc/57/96/21/569579621.db2.gz ABIHEWIKMWDOIB-UHFFFAOYSA-N 1 2 439.476 0.046 50 0 ICAALO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000010233910 569579645 /nfs/dbraw/zinc/57/96/45/569579645.db2.gz RTLBLSBMDLEWPD-UHFFFAOYSA-N 1 2 439.476 0.344 50 0 ICAALO CCc1nnc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCC3)s1 ZINC000010255126 569153970 /nfs/dbraw/zinc/15/39/70/569153970.db2.gz GHDCZCGKMYJXKV-UHFFFAOYSA-N 1 2 435.579 0.760 50 0 ICAALO Cc1nnc(NC(=O)CSc2nc(=O)n(N3CC[NH+](C)CC3)c3c2CCCC3)s1 ZINC000010255200 569153993 /nfs/dbraw/zinc/15/39/93/569153993.db2.gz KBZZTAUTZGEWAM-UHFFFAOYSA-N 1 2 435.579 0.896 50 0 ICAALO COc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000011027484 132337160 /nfs/dbraw/zinc/33/71/60/132337160.db2.gz WKSHNVCXFKBDHG-UHFFFAOYSA-N 1 2 434.518 0.737 50 0 ICAALO COCCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)cc1 ZINC000011117382 132337375 /nfs/dbraw/zinc/33/73/75/132337375.db2.gz PXFDUPVHFTTXAE-UHFFFAOYSA-N 1 2 434.518 0.773 50 0 ICAALO O=C(COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011320572 132337742 /nfs/dbraw/zinc/33/77/42/132337742.db2.gz VPHXTFJWNSDPSH-UHFFFAOYSA-N 1 2 437.456 0.639 50 0 ICAALO COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC(C)(C)[NH+]2CCOCC2)cc1C ZINC000011874466 562979622 /nfs/dbraw/zinc/97/96/22/562979622.db2.gz KAPJWUPUHQXALV-IBGZPJMESA-N 1 2 432.565 0.921 50 0 ICAALO COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCC(C)(C)[NH+]2CCOCC2)cc1C ZINC000011874467 562979656 /nfs/dbraw/zinc/97/96/56/562979656.db2.gz KAPJWUPUHQXALV-LJQANCHMSA-N 1 2 432.565 0.921 50 0 ICAALO C[NH+](C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccco1 ZINC000011997565 556679407 /nfs/dbraw/zinc/67/94/07/556679407.db2.gz KKBZCPWZHJUUJR-HNNXBMFYSA-N 1 2 427.504 0.927 50 0 ICAALO C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccco1 ZINC000011997567 556679385 /nfs/dbraw/zinc/67/93/85/556679385.db2.gz KKBZCPWZHJUUJR-OAHLLOKOSA-N 1 2 427.504 0.927 50 0 ICAALO O=C(NCCCn1cc[nH+]c1)c1nc(Cn2cc(I)cn2)no1 ZINC000012360638 526291658 /nfs/dbraw/zinc/29/16/58/526291658.db2.gz YXBJHDPVCSTOCD-UHFFFAOYSA-N 1 2 427.206 0.936 50 0 ICAALO CC(=O)Nc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1 ZINC000012364380 519729534 /nfs/dbraw/zinc/72/95/34/519729534.db2.gz SBGFOYHQDOTGNF-LJQANCHMSA-N 1 2 440.566 0.733 50 0 ICAALO CC(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1 ZINC000012364382 519728803 /nfs/dbraw/zinc/72/88/03/519728803.db2.gz SBGFOYHQDOTGNF-IBGZPJMESA-N 1 2 440.566 0.733 50 0 ICAALO CC[NH+]1CCN(S(=O)(=O)CCNC(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)CC1 ZINC000012422850 521689748 /nfs/dbraw/zinc/68/97/48/521689748.db2.gz KBANIDDDMDBYMA-HNNXBMFYSA-N 1 2 426.514 0.262 50 0 ICAALO CC[NH+]1CCN(S(=O)(=O)CCNC(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)CC1 ZINC000012422851 521689888 /nfs/dbraw/zinc/68/98/88/521689888.db2.gz KBANIDDDMDBYMA-OAHLLOKOSA-N 1 2 426.514 0.262 50 0 ICAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1 ZINC000012438581 520976858 /nfs/dbraw/zinc/97/68/58/520976858.db2.gz OVWQGHUKLPKWRH-FQEVSTJZSA-N 1 2 438.532 0.915 50 0 ICAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1 ZINC000012438581 520976850 /nfs/dbraw/zinc/97/68/50/520976850.db2.gz OVWQGHUKLPKWRH-FQEVSTJZSA-N 1 2 438.532 0.915 50 0 ICAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1 ZINC000012438582 520975063 /nfs/dbraw/zinc/97/50/63/520975063.db2.gz OVWQGHUKLPKWRH-HXUWFJFHSA-N 1 2 438.532 0.915 50 0 ICAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1 ZINC000012438582 520975053 /nfs/dbraw/zinc/97/50/53/520975053.db2.gz OVWQGHUKLPKWRH-HXUWFJFHSA-N 1 2 438.532 0.915 50 0 ICAALO COc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012444780 524661818 /nfs/dbraw/zinc/66/18/18/524661818.db2.gz GMJZZOAQXSUKBC-UHFFFAOYSA-N 1 2 434.518 0.737 50 0 ICAALO COc1cccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000012444782 526228670 /nfs/dbraw/zinc/22/86/70/526228670.db2.gz OLTXYTJPIMIZEL-UHFFFAOYSA-N 1 2 434.518 0.737 50 0 ICAALO COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1OC ZINC000012444808 523900136 /nfs/dbraw/zinc/90/01/36/523900136.db2.gz XWOJUXXGTUTWPM-UHFFFAOYSA-N 1 2 448.545 0.910 50 0 ICAALO COc1cccc(OC)c1C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012444842 526216923 /nfs/dbraw/zinc/21/69/23/526216923.db2.gz LHKFLLUEEACSAN-UHFFFAOYSA-N 1 2 434.518 0.981 50 0 ICAALO O=C(CNC(=O)c1ccccc1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012444848 526863964 /nfs/dbraw/zinc/86/39/64/526863964.db2.gz FLZDPBQUMCXQGW-UHFFFAOYSA-N 1 2 431.518 0.080 50 0 ICAALO CCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC[NH+]1CCOCC1)c(=O)n2C ZINC000012518119 521613685 /nfs/dbraw/zinc/61/36/85/521613685.db2.gz ZRDSHRVIPJXJKL-UHFFFAOYSA-N 1 2 429.525 0.750 50 0 ICAALO CCc1cc(CC)n(-c2nc3c(c(=O)n(CC[NH+]4CCOCC4)c(=O)n3C)n2CC)n1 ZINC000012518908 523785826 /nfs/dbraw/zinc/78/58/26/523785826.db2.gz VAXSQBCUHBLHGE-UHFFFAOYSA-N 1 2 429.525 0.559 50 0 ICAALO Cn1c2ncn(CCCC(=O)N3CC[NH+](Cc4cccs4)CC3)c2c(=O)n(C)c1=O ZINC000012548079 527126058 /nfs/dbraw/zinc/12/60/58/527126058.db2.gz BRFGAZSUVYKMRN-UHFFFAOYSA-N 1 2 430.534 0.620 50 0 ICAALO COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CC[NH+]2CCOCC2)cc(OC)c1 ZINC000012595328 522385498 /nfs/dbraw/zinc/38/54/98/522385498.db2.gz CJIKSFLUFXUIBG-FQEVSTJZSA-N 1 2 434.537 0.185 50 0 ICAALO COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CC[NH+]2CCOCC2)cc(OC)c1 ZINC000012595333 522385560 /nfs/dbraw/zinc/38/55/60/522385560.db2.gz CJIKSFLUFXUIBG-HXUWFJFHSA-N 1 2 434.537 0.185 50 0 ICAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1C ZINC000012596325 524033685 /nfs/dbraw/zinc/03/36/85/524033685.db2.gz VJSYAHFYBGWJTB-IBGZPJMESA-N 1 2 438.532 0.833 50 0 ICAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1C ZINC000012596325 524033680 /nfs/dbraw/zinc/03/36/80/524033680.db2.gz VJSYAHFYBGWJTB-IBGZPJMESA-N 1 2 438.532 0.833 50 0 ICAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1C ZINC000012596329 524034702 /nfs/dbraw/zinc/03/47/02/524034702.db2.gz VJSYAHFYBGWJTB-LJQANCHMSA-N 1 2 438.532 0.833 50 0 ICAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3cnccn3)CC2)cc1C ZINC000012596329 524034701 /nfs/dbraw/zinc/03/47/01/524034701.db2.gz VJSYAHFYBGWJTB-LJQANCHMSA-N 1 2 438.532 0.833 50 0 ICAALO CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)[NH+]1CCOCC1 ZINC000012681292 519241555 /nfs/dbraw/zinc/24/15/55/519241555.db2.gz PTSQEJSCTCPPHD-UHFFFAOYSA-N 1 2 441.550 0.743 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)CC1 ZINC000012746883 523914974 /nfs/dbraw/zinc/91/49/74/523914974.db2.gz MGQVNQDTVCNAES-UHFFFAOYSA-N 1 2 441.513 0.971 50 0 ICAALO Cc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1 ZINC000012756574 525429153 /nfs/dbraw/zinc/42/91/53/525429153.db2.gz OEZRMYMMUIYNHB-INIZCTEOSA-N 1 2 436.534 0.179 50 0 ICAALO Cc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1 ZINC000012756581 525435275 /nfs/dbraw/zinc/43/52/75/525435275.db2.gz OEZRMYMMUIYNHB-MRXNPFEDSA-N 1 2 436.534 0.179 50 0 ICAALO CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@@H+](C)CC(=O)NC(C)C)CC2)cc1 ZINC000012759647 521194508 /nfs/dbraw/zinc/19/45/08/521194508.db2.gz NVMGLLXUEGUXKX-UHFFFAOYSA-N 1 2 440.566 0.375 50 0 ICAALO CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@H+](C)CC(=O)NC(C)C)CC2)cc1 ZINC000012759647 521194499 /nfs/dbraw/zinc/19/44/99/521194499.db2.gz NVMGLLXUEGUXKX-UHFFFAOYSA-N 1 2 440.566 0.375 50 0 ICAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000012773242 526726602 /nfs/dbraw/zinc/72/66/02/526726602.db2.gz PBKKWNFLTXTWMG-HXUWFJFHSA-N 1 2 448.589 0.668 50 0 ICAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000012773246 526726200 /nfs/dbraw/zinc/72/62/00/526726200.db2.gz PBKKWNFLTXTWMG-FQEVSTJZSA-N 1 2 448.589 0.668 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)c2)CC1 ZINC000012794524 523917060 /nfs/dbraw/zinc/91/70/60/523917060.db2.gz BVRNVECDZRVNEL-UHFFFAOYSA-N 1 2 449.533 0.522 50 0 ICAALO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)cc1 ZINC000012921278 527658310 /nfs/dbraw/zinc/65/83/10/527658310.db2.gz ODRUMUIRNITQKG-UHFFFAOYSA-N 1 2 433.538 0.782 50 0 ICAALO CNS(=O)(=O)Cc1ccc(CNC(=O)NCc2ccc[nH+]c2N2CCOCC2)cc1 ZINC000012981411 132341332 /nfs/dbraw/zinc/34/13/32/132341332.db2.gz YZERWFNJJIMWRE-UHFFFAOYSA-N 1 2 433.534 0.967 50 0 ICAALO COc1ccc([C@@H](CNC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)[NH+]2CCOCC2)cc1 ZINC000012984229 568895517 /nfs/dbraw/zinc/89/55/17/568895517.db2.gz HDPIJYMCSZPNDX-LJQANCHMSA-N 1 2 446.529 0.682 50 0 ICAALO COc1ccc([C@H](CNC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)[NH+]2CCOCC2)cc1 ZINC000012984231 568895531 /nfs/dbraw/zinc/89/55/31/568895531.db2.gz HDPIJYMCSZPNDX-IBGZPJMESA-N 1 2 446.529 0.682 50 0 ICAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c(OC)c1OC ZINC000012993687 568897007 /nfs/dbraw/zinc/89/70/07/568897007.db2.gz BXDIHRNNIFQUPQ-UHFFFAOYSA-N 1 2 430.461 0.981 50 0 ICAALO COc1ccc(C[N@H+](C)CC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c(OC)c1OC ZINC000012993687 568897005 /nfs/dbraw/zinc/89/70/05/568897005.db2.gz BXDIHRNNIFQUPQ-UHFFFAOYSA-N 1 2 430.461 0.981 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cnnn4)cc3)c2)CC1 ZINC000013029007 568903521 /nfs/dbraw/zinc/90/35/21/568903521.db2.gz PZTGTEMVCARDAE-UHFFFAOYSA-N 1 2 427.490 0.851 50 0 ICAALO CC[N@@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)NCc1cccs1 ZINC000013031073 556442490 /nfs/dbraw/zinc/44/24/90/556442490.db2.gz FAFVCXVAVOIIIZ-UHFFFAOYSA-N 1 2 438.575 0.693 50 0 ICAALO CC[N@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)NCc1cccs1 ZINC000013031073 556442487 /nfs/dbraw/zinc/44/24/87/556442487.db2.gz FAFVCXVAVOIIIZ-UHFFFAOYSA-N 1 2 438.575 0.693 50 0 ICAALO NC(=O)C1CC[NH+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 ZINC000013041106 556447154 /nfs/dbraw/zinc/44/71/54/556447154.db2.gz NGZSWCCKMFGPDS-UHFFFAOYSA-N 1 2 444.941 0.497 50 0 ICAALO CN(C(=O)C[NH+]1CCN(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013057268 535988785 /nfs/dbraw/zinc/98/87/85/535988785.db2.gz BBLRTUDOMAZOMV-UHFFFAOYSA-N 1 2 448.527 0.952 50 0 ICAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@@H+](C)CC(=O)NCc3ccco3)CC2)cc1 ZINC000013061251 556450850 /nfs/dbraw/zinc/45/08/50/556450850.db2.gz PCCOKOMSCHMPBU-UHFFFAOYSA-N 1 2 448.545 0.669 50 0 ICAALO Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[N@H+](C)CC(=O)NCc3ccco3)CC2)cc1 ZINC000013061251 556450847 /nfs/dbraw/zinc/45/08/47/556450847.db2.gz PCCOKOMSCHMPBU-UHFFFAOYSA-N 1 2 448.545 0.669 50 0 ICAALO Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1C ZINC000013069806 132343965 /nfs/dbraw/zinc/34/39/65/132343965.db2.gz XCYNWWOSSNIVQH-UHFFFAOYSA-N 1 2 445.545 0.442 50 0 ICAALO O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013121294 132345380 /nfs/dbraw/zinc/34/53/80/132345380.db2.gz LWJQEVIEWVXJJA-AWEZNQCLSA-N 1 2 437.547 0.883 50 0 ICAALO O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000013121295 132345331 /nfs/dbraw/zinc/34/53/31/132345331.db2.gz LWJQEVIEWVXJJA-CQSZACIVSA-N 1 2 437.547 0.883 50 0 ICAALO NC(=O)c1nn(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)c2ccccc21 ZINC000013164826 556497393 /nfs/dbraw/zinc/49/73/93/556497393.db2.gz MICMJCRBQKYIKK-UHFFFAOYSA-N 1 2 449.467 0.569 50 0 ICAALO COc1ccc(CCNC(=O)C[NH+]2CCN(c3ncnc4c3nnn4C)CC2)cc1OC ZINC000013533890 132349397 /nfs/dbraw/zinc/34/93/97/132349397.db2.gz GLIHVZIGPYLEJI-UHFFFAOYSA-N 1 2 440.508 0.256 50 0 ICAALO CC[C@H](C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CC[NH+](CCO)CC1 ZINC000013556966 556697449 /nfs/dbraw/zinc/69/74/49/556697449.db2.gz KNSHKTYUBSVGIF-FIKGOQFSSA-N 1 2 448.539 0.846 50 0 ICAALO CC[C@H](C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CC[NH+](CCO)CC1 ZINC000013556969 556697368 /nfs/dbraw/zinc/69/73/68/556697368.db2.gz KNSHKTYUBSVGIF-FVJLSDCUSA-N 1 2 448.539 0.846 50 0 ICAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)cc1OC ZINC000013566286 556519133 /nfs/dbraw/zinc/51/91/33/556519133.db2.gz BHYZDBRACIWCNY-UHFFFAOYSA-N 1 2 441.550 0.553 50 0 ICAALO COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c1 ZINC000013566288 556519218 /nfs/dbraw/zinc/51/92/18/556519218.db2.gz YXDZDEVRZHRPNF-UHFFFAOYSA-N 1 2 441.550 0.553 50 0 ICAALO COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C2)c1 ZINC000013566292 556519246 /nfs/dbraw/zinc/51/92/46/556519246.db2.gz CLLJQHDYHXVUDD-MRXNPFEDSA-N 1 2 441.550 0.553 50 0 ICAALO COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C2)c1 ZINC000013566293 556519083 /nfs/dbraw/zinc/51/90/83/556519083.db2.gz CLLJQHDYHXVUDD-INIZCTEOSA-N 1 2 441.550 0.553 50 0 ICAALO Cc1cc(N(CC(=O)NCC[NH+]2CCOCC2)S(C)(=O)=O)ccc1Br ZINC000013566828 556520357 /nfs/dbraw/zinc/52/03/57/556520357.db2.gz SHKAQNNEISWTSY-UHFFFAOYSA-N 1 2 434.356 0.972 50 0 ICAALO COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000013580904 556527473 /nfs/dbraw/zinc/52/74/73/556527473.db2.gz XWXGOVPUTXPSIZ-OAHLLOKOSA-N 1 2 429.514 0.683 50 0 ICAALO COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000013580906 556527404 /nfs/dbraw/zinc/52/74/04/556527404.db2.gz XWXGOVPUTXPSIZ-HNNXBMFYSA-N 1 2 429.514 0.683 50 0 ICAALO COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H]([NH+]3CCC4(CC3)OCCO4)C2=O)c1 ZINC000013636706 556541261 /nfs/dbraw/zinc/54/12/61/556541261.db2.gz QYOAUFZHZRFMRS-MRXNPFEDSA-N 1 2 432.429 0.731 50 0 ICAALO CCN1c2ccc(Br)cc2[C@H](NC(=O)C(=O)N2CC[NH+](CCO)CC2)C1=O ZINC000013653525 556545764 /nfs/dbraw/zinc/54/57/64/556545764.db2.gz YNZHEYFMNCQFAP-HNNXBMFYSA-N 1 2 439.310 0.109 50 0 ICAALO CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCC[NH+]3CCOCC3)cc1O2 ZINC000013656154 556546279 /nfs/dbraw/zinc/54/62/79/556546279.db2.gz RHWQSYOMPWGWJO-UHFFFAOYSA-N 1 2 445.516 0.860 50 0 ICAALO COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCC[NH+]3CCOCC3)C(=O)[C@@H]1C2 ZINC000013729750 556294872 /nfs/dbraw/zinc/29/48/72/556294872.db2.gz NVPQSGNWAQVOSQ-KRWDZBQOSA-N 1 2 446.504 0.231 50 0 ICAALO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)N1CCNC1=O ZINC000013988494 557239141 /nfs/dbraw/zinc/23/91/41/557239141.db2.gz OOYAPVUGYSDGTD-UHFFFAOYSA-N 1 2 431.518 0.763 50 0 ICAALO COC(=O)C1CC[NH+](CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1 ZINC000014066497 556359245 /nfs/dbraw/zinc/35/92/45/556359245.db2.gz VEFYWDYYVODPDT-UHFFFAOYSA-N 1 2 429.477 0.015 50 0 ICAALO COc1ccc(OCCC[NH+]2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1 ZINC000014199518 556390264 /nfs/dbraw/zinc/39/02/64/556390264.db2.gz FNBHTIAHPXAUKQ-UHFFFAOYSA-N 1 2 436.534 0.908 50 0 ICAALO O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(c2cccc[nH+]2)CC1 ZINC000014200071 132356773 /nfs/dbraw/zinc/35/67/73/132356773.db2.gz XBKHQEDWKROUMB-UHFFFAOYSA-N 1 2 432.502 0.870 50 0 ICAALO Cc1[nH+]c[nH]c1CNc1cc(C(=O)N2CCC[C@@H](C(N)=O)C2)cc(S(=O)(=O)N(C)C)c1 ZINC000014535272 556423168 /nfs/dbraw/zinc/42/31/68/556423168.db2.gz RIMPLGXVDXNWKA-CQSZACIVSA-N 1 2 448.549 0.918 50 0 ICAALO Cc1[nH+]c[nH]c1CNc1cc(C(=O)N2CCC[C@H](C(N)=O)C2)cc(S(=O)(=O)N(C)C)c1 ZINC000014535273 556423208 /nfs/dbraw/zinc/42/32/08/556423208.db2.gz RIMPLGXVDXNWKA-AWEZNQCLSA-N 1 2 448.549 0.918 50 0 ICAALO C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(c3[nH+]cnc4c3cnn4C)CC1)C2=O ZINC000014731132 556436632 /nfs/dbraw/zinc/43/66/32/556436632.db2.gz URPBWOXHZTXIQG-SPLOXXLWSA-N 1 2 440.508 0.513 50 0 ICAALO C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(c3[nH+]cnc4c3cnn4C)CC1)C2=O ZINC000014731133 556436706 /nfs/dbraw/zinc/43/67/06/556436706.db2.gz URPBWOXHZTXIQG-LHSJRXKWSA-N 1 2 440.508 0.513 50 0 ICAALO C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3[nH+]cnc4c3cnn4C)CC1)C2=O ZINC000014731134 524180136 /nfs/dbraw/zinc/18/01/36/524180136.db2.gz URPBWOXHZTXIQG-SZNDQCEHSA-N 1 2 440.508 0.513 50 0 ICAALO C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3[nH+]cnc4c3cnn4C)CC1)C2=O ZINC000014731135 556436813 /nfs/dbraw/zinc/43/68/13/556436813.db2.gz URPBWOXHZTXIQG-QKKBWIMNSA-N 1 2 440.508 0.513 50 0 ICAALO O=C(CN1C(=O)c2ccccc2S1(=O)=O)OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000014854017 556450483 /nfs/dbraw/zinc/45/04/83/556450483.db2.gz IIOCHWLJKYBOPF-UHFFFAOYSA-N 1 2 444.469 0.118 50 0 ICAALO Cn1c2ccc(CNC(=O)[C@@H]3CCC(=O)N(CC[NH+]4CCOCC4)C3)cc2n(C)c1=O ZINC000014948324 556459849 /nfs/dbraw/zinc/45/98/49/556459849.db2.gz DLJNNEOTSIOAHO-QGZVFWFLSA-N 1 2 429.521 0.064 50 0 ICAALO Cn1c2ccc(CNC(=O)[C@H]3CCC(=O)N(CC[NH+]4CCOCC4)C3)cc2n(C)c1=O ZINC000014948329 556459967 /nfs/dbraw/zinc/45/99/67/556459967.db2.gz DLJNNEOTSIOAHO-KRWDZBQOSA-N 1 2 429.521 0.064 50 0 ICAALO CCCn1c(N)c(C(=O)CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c(=O)[nH]c1=O ZINC000015032764 556489113 /nfs/dbraw/zinc/48/91/13/556489113.db2.gz JEQAZKUKXNZFLQ-UHFFFAOYSA-N 1 2 429.525 0.756 50 0 ICAALO O=C(CCCn1nnnc1CN1CCOCC1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000015068241 556494208 /nfs/dbraw/zinc/49/42/08/556494208.db2.gz XZJWBMKYRLBKFI-UHFFFAOYSA-N 1 2 431.516 0.769 50 0 ICAALO CCCCn1c(N)c(N(CC)C(=O)C[NH+]2CCN(c3ccccc3O)CC2)c(=O)[nH]c1=O ZINC000015378379 556523588 /nfs/dbraw/zinc/52/35/88/556523588.db2.gz KHGZQUPVBPTADW-UHFFFAOYSA-N 1 2 444.536 0.800 50 0 ICAALO Cn1c(N)c(C(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)n(C)c1=O ZINC000015523955 556533231 /nfs/dbraw/zinc/53/32/31/556533231.db2.gz NYWXJRCKNSZLQT-UHFFFAOYSA-N 1 2 440.426 0.475 50 0 ICAALO Cn1c(N)c(C(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)n(C)c1=O ZINC000015523955 556533228 /nfs/dbraw/zinc/53/32/28/556533228.db2.gz NYWXJRCKNSZLQT-UHFFFAOYSA-N 1 2 440.426 0.475 50 0 ICAALO COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCC[NH+]3CCOCC3)=C2)cc1OC ZINC000015673473 568803275 /nfs/dbraw/zinc/80/32/75/568803275.db2.gz FQQDHAYSBWYNEU-UHFFFAOYSA-N 1 2 438.506 0.015 50 0 ICAALO Cc1nnc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)s1 ZINC000015823711 568840254 /nfs/dbraw/zinc/84/02/54/568840254.db2.gz LWMPUYSGJYVGEJ-UHFFFAOYSA-N 1 2 436.563 0.955 50 0 ICAALO COC(CNC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)OC ZINC000015961434 522535333 /nfs/dbraw/zinc/53/53/33/522535333.db2.gz NXDXJAOXERSTBO-UHFFFAOYSA-N 1 2 444.623 0.882 50 0 ICAALO Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1C[N@H+](Cc3ccc4c(c3)OCO4)CCN21 ZINC000016995676 556652515 /nfs/dbraw/zinc/65/25/15/556652515.db2.gz GQJWNAZQILDHOO-LJQANCHMSA-N 1 2 449.467 0.801 50 0 ICAALO Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1C[N@@H+](Cc3ccc4c(c3)OCO4)CCN21 ZINC000016995676 556652513 /nfs/dbraw/zinc/65/25/13/556652513.db2.gz GQJWNAZQILDHOO-LJQANCHMSA-N 1 2 449.467 0.801 50 0 ICAALO Cc1cc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCN(c3ncccn3)CC2)no1 ZINC000017014137 569170852 /nfs/dbraw/zinc/17/08/52/569170852.db2.gz YWDQRISGIPFEPN-UHFFFAOYSA-N 1 2 434.464 0.669 50 0 ICAALO Cn1c2nc3n(c2c(=O)n(C)c1=O)CCN3c1cccc(OCC[NH+]2CCOCC2)c1 ZINC000017148759 556670229 /nfs/dbraw/zinc/67/02/29/556670229.db2.gz WBKDIKYYHUPBRP-UHFFFAOYSA-N 1 2 426.477 0.296 50 0 ICAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000017190164 557035658 /nfs/dbraw/zinc/03/56/58/557035658.db2.gz FOFUQIRPUZNAFB-MRXNPFEDSA-N 1 2 435.488 0.832 50 0 ICAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCOCC1)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000017190171 557035799 /nfs/dbraw/zinc/03/57/99/557035799.db2.gz FOFUQIRPUZNAFB-INIZCTEOSA-N 1 2 435.488 0.832 50 0 ICAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1)c1cnccn1 ZINC000017204103 557041475 /nfs/dbraw/zinc/04/14/75/557041475.db2.gz JDPFBCCAPIHWJT-UHFFFAOYSA-N 1 2 431.464 0.163 50 0 ICAALO CCOC(=O)CNC(=O)Cn1cc(OC)c(=O)cc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000017297046 557046813 /nfs/dbraw/zinc/04/68/13/557046813.db2.gz JWJSHINCNYYJPP-UHFFFAOYSA-N 1 2 442.516 0.858 50 0 ICAALO O=C(CCn1nnnc1CN1CCOCC1)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000019228415 556717319 /nfs/dbraw/zinc/71/73/19/556717319.db2.gz GSISQJQLZFLRBE-UHFFFAOYSA-N 1 2 433.944 0.893 50 0 ICAALO O=C(CCn1nnnc1CN1CCOCC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019339568 556739642 /nfs/dbraw/zinc/73/96/42/556739642.db2.gz VOXPZUPQVSJHHD-QPJJXVBHSA-N 1 2 425.537 0.753 50 0 ICAALO O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019374598 556751104 /nfs/dbraw/zinc/75/11/04/556751104.db2.gz REVSDDYZQIVWTQ-UHFFFAOYSA-N 1 2 443.481 0.904 50 0 ICAALO Cn1c(NCC[NH+]2CCOCC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C ZINC000019727774 556876688 /nfs/dbraw/zinc/87/66/88/556876688.db2.gz PYPPXYLGRBYOEH-UHFFFAOYSA-N 1 2 432.912 0.880 50 0 ICAALO CS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CC[NH+](CCO)CC3)cc2Cl)CC1 ZINC000019741483 556883801 /nfs/dbraw/zinc/88/38/01/556883801.db2.gz ACPJDBXRCWVIMO-UHFFFAOYSA-N 1 2 445.969 0.893 50 0 ICAALO COc1ccc(-c2cc(C(=O)NCC[NH+]3CCOCC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000019797487 569329650 /nfs/dbraw/zinc/32/96/50/569329650.db2.gz PGEMGKIHDPETAI-QGZVFWFLSA-N 1 2 448.545 0.980 50 0 ICAALO COc1ccc(-c2cc(C(=O)NCC[NH+]3CCOCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000019797488 569329681 /nfs/dbraw/zinc/32/96/81/569329681.db2.gz PGEMGKIHDPETAI-KRWDZBQOSA-N 1 2 448.545 0.980 50 0 ICAALO CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(CC[NH+]2CCOCC2)C1=S ZINC000019809512 556918628 /nfs/dbraw/zinc/91/86/28/556918628.db2.gz RVXMVGUSZQVZOK-QGZVFWFLSA-N 1 2 448.545 0.952 50 0 ICAALO CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(CC[NH+]2CCOCC2)C1=S ZINC000019809515 556918556 /nfs/dbraw/zinc/91/85/56/556918556.db2.gz RVXMVGUSZQVZOK-KRWDZBQOSA-N 1 2 448.545 0.952 50 0 ICAALO CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]CCN2CCOCC2)cc1 ZINC000019820978 556924170 /nfs/dbraw/zinc/92/41/70/556924170.db2.gz NSIBKZFDNKPMIS-OALUTQOASA-N 1 2 444.619 0.845 50 0 ICAALO COc1ccc(CCN2C(=O)C[C@H]([NH+]3CCN(c4ncccn4)CC3)C2=O)cc1OC ZINC000019832324 556927355 /nfs/dbraw/zinc/92/73/55/556927355.db2.gz KTDBZKCJNMZVEU-KRWDZBQOSA-N 1 2 425.489 0.986 50 0 ICAALO Cn1c(CCNC(=O)Cc2ccc3c(c2)OCO3)nnc1SCC[NH+]1CCOCC1 ZINC000019837712 556928439 /nfs/dbraw/zinc/92/84/39/556928439.db2.gz FPGPLCKKTYCKLR-UHFFFAOYSA-N 1 2 433.534 0.870 50 0 ICAALO COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)N3CC[NH+](C)CC3)n2C)cc1 ZINC000019852318 557509397 /nfs/dbraw/zinc/50/93/97/557509397.db2.gz XVHYNJMYTOSCGZ-INIZCTEOSA-N 1 2 448.549 0.153 50 0 ICAALO COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)N3CC[NH+](C)CC3)n2C)cc1 ZINC000019852323 557509329 /nfs/dbraw/zinc/50/93/29/557509329.db2.gz XVHYNJMYTOSCGZ-MRXNPFEDSA-N 1 2 448.549 0.153 50 0 ICAALO COc1ccc(C(=O)NCCc2nnc(SCC(=O)N3CC[NH+](C)CC3)n2C)cc1 ZINC000019852330 557509259 /nfs/dbraw/zinc/50/92/59/557509259.db2.gz WATYBYADKQJXRL-UHFFFAOYSA-N 1 2 432.550 0.662 50 0 ICAALO COc1nc(NCC[NH+]2CCOCC2)nc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1 ZINC000019857222 556931515 /nfs/dbraw/zinc/93/15/15/556931515.db2.gz PJYNPDPOXHGGJL-CVEARBPZSA-N 1 2 427.509 0.410 50 0 ICAALO O=C1C[C@@H]([NH+]2CCSCC2)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000019867620 556934885 /nfs/dbraw/zinc/93/48/85/556934885.db2.gz QJOVFMJDAQANMQ-MRXNPFEDSA-N 1 2 425.532 0.388 50 0 ICAALO COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1C(=O)N1CCOCC1 ZINC000019929003 556947221 /nfs/dbraw/zinc/94/72/21/556947221.db2.gz QQIOWHLQADLYPP-UHFFFAOYSA-N 1 2 427.523 0.168 50 0 ICAALO O=S(=O)(N1CCOCC1)N1CC[NH+](C[C@@H](O)COc2ccc3c(c2)CCC3)CC1 ZINC000019933001 556949662 /nfs/dbraw/zinc/94/96/62/556949662.db2.gz HIPYFJDUWQAQSM-LJQANCHMSA-N 1 2 425.551 0.110 50 0 ICAALO O=S(=O)(N1CCOCC1)N1CC[NH+](C[C@H](O)COc2ccc3c(c2)CCC3)CC1 ZINC000019933003 556949525 /nfs/dbraw/zinc/94/95/25/556949525.db2.gz HIPYFJDUWQAQSM-IBGZPJMESA-N 1 2 425.551 0.110 50 0 ICAALO CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000019938213 556952263 /nfs/dbraw/zinc/95/22/63/556952263.db2.gz DVWLMKBBINJQRB-UHFFFAOYSA-N 1 2 425.551 0.934 50 0 ICAALO Cn1c2nc(NCC[NH+]3CCOCC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000019944074 556953874 /nfs/dbraw/zinc/95/38/74/556953874.db2.gz PNDDPNGCLVUMBL-UHFFFAOYSA-N 1 2 432.912 0.880 50 0 ICAALO CC(=O)[C@H](C)n1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020026535 556967290 /nfs/dbraw/zinc/96/72/90/556967290.db2.gz KQGJBPUUQXNDKE-INIZCTEOSA-N 1 2 438.532 0.902 50 0 ICAALO CC(=O)[C@@H](C)n1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020026537 556967302 /nfs/dbraw/zinc/96/73/02/556967302.db2.gz KQGJBPUUQXNDKE-MRXNPFEDSA-N 1 2 438.532 0.902 50 0 ICAALO COc1ccc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1 ZINC000020059884 556975848 /nfs/dbraw/zinc/97/58/48/556975848.db2.gz WHTLXIVZRHZQTJ-UHFFFAOYSA-N 1 2 440.504 0.779 50 0 ICAALO CCOC(=O)N1CC[NH+](CCn2c(C)c(C)n3c2nc2c3c(=O)n(C)c(=O)n2C)CC1 ZINC000020062056 569333153 /nfs/dbraw/zinc/33/31/53/569333153.db2.gz CHPKPSCHBGOEQG-UHFFFAOYSA-N 1 2 431.497 0.077 50 0 ICAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1)Nc1ccccc1 ZINC000020103225 556980715 /nfs/dbraw/zinc/98/07/15/556980715.db2.gz MFOIFLDIUYJYBZ-IBGZPJMESA-N 1 2 436.516 0.559 50 0 ICAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1)Nc1ccccc1 ZINC000020103228 556980696 /nfs/dbraw/zinc/98/06/96/556980696.db2.gz MFOIFLDIUYJYBZ-LJQANCHMSA-N 1 2 436.516 0.559 50 0 ICAALO Cc1sc2ncn(CC(=O)NCCCC(=O)NCC[NH+]3CCOCC3)c(=O)c2c1C ZINC000020103892 569334159 /nfs/dbraw/zinc/33/41/59/569334159.db2.gz PKRURYOPKSPLRT-UHFFFAOYSA-N 1 2 435.550 0.420 50 0 ICAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000020216099 569356720 /nfs/dbraw/zinc/35/67/20/569356720.db2.gz KWLWAWPGQPJLOU-CQSZACIVSA-N 1 2 439.563 0.540 50 0 ICAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000020216102 569356687 /nfs/dbraw/zinc/35/66/87/569356687.db2.gz KWLWAWPGQPJLOU-AWEZNQCLSA-N 1 2 439.563 0.540 50 0 ICAALO COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)NCC[NH+]3CCOCC3)=C2)c1 ZINC000020219956 556999956 /nfs/dbraw/zinc/99/99/56/556999956.db2.gz SMPHYDLQSDPIMW-UHFFFAOYSA-N 1 2 438.506 0.015 50 0 ICAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@@H]1c1cccnc1 ZINC000020356409 557010461 /nfs/dbraw/zinc/01/04/61/557010461.db2.gz JBJJFSZYRCIWMW-KRWDZBQOSA-N 1 2 426.473 0.752 50 0 ICAALO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@H]1c1cccnc1 ZINC000020356411 557010554 /nfs/dbraw/zinc/01/05/54/557010554.db2.gz JBJJFSZYRCIWMW-QGZVFWFLSA-N 1 2 426.473 0.752 50 0 ICAALO CN(CC[NH+]1CCOCC1)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl ZINC000020449860 522834464 /nfs/dbraw/zinc/83/44/64/522834464.db2.gz HWZXPKBUXIBRGP-SFHVURJKSA-N 1 2 426.920 0.960 50 0 ICAALO CN(CC[NH+]1CCOCC1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl ZINC000020449863 522836412 /nfs/dbraw/zinc/83/64/12/522836412.db2.gz HWZXPKBUXIBRGP-GOSISDBHSA-N 1 2 426.920 0.960 50 0 ICAALO Cn1c2nc3n(c2c(=O)n(CC[NH+]2CCOCC2)c1=O)CCCN3CCc1ccccc1 ZINC000020478678 527123591 /nfs/dbraw/zinc/12/35/91/527123591.db2.gz PAAROIRGWVMLNV-UHFFFAOYSA-N 1 2 438.532 0.682 50 0 ICAALO Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000020489269 525402856 /nfs/dbraw/zinc/40/28/56/525402856.db2.gz UUNOCXUNNIWIJR-UHFFFAOYSA-N 1 2 428.898 0.410 50 0 ICAALO COc1ccc(N2CCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1 ZINC000020503740 524440660 /nfs/dbraw/zinc/44/06/60/524440660.db2.gz PTJQVSGWRWCBNI-UHFFFAOYSA-N 1 2 426.477 0.389 50 0 ICAALO COc1ccccc1N1CCn2c1nc1c2c(=O)n(CC[NH+]2CCOCC2)c(=O)n1C ZINC000020504031 524576387 /nfs/dbraw/zinc/57/63/87/524576387.db2.gz TWYXHPMVXWRJSL-UHFFFAOYSA-N 1 2 426.477 0.389 50 0 ICAALO COc1cccc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)c1 ZINC000020518913 526145892 /nfs/dbraw/zinc/14/58/92/526145892.db2.gz LRYUCWOYFDXSMR-UHFFFAOYSA-N 1 2 440.504 0.779 50 0 ICAALO COc1cccc(N2CCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)c1 ZINC000020519322 526161246 /nfs/dbraw/zinc/16/12/46/526161246.db2.gz XMWORJQSIXTPJU-UHFFFAOYSA-N 1 2 426.477 0.389 50 0 ICAALO COc1ccc(S(=O)(=O)N(C)c2ccnc(C(=O)NCC[NH+]3CCOCC3)c2)cc1 ZINC000020532784 525008648 /nfs/dbraw/zinc/00/86/48/525008648.db2.gz YVOLVRAXQFKRPN-UHFFFAOYSA-N 1 2 434.518 0.977 50 0 ICAALO CCOc1ccc(N2CCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)cc1 ZINC000020533492 521042362 /nfs/dbraw/zinc/04/23/62/521042362.db2.gz QIIZVDQWFVRDHQ-UHFFFAOYSA-N 1 2 440.504 0.779 50 0 ICAALO CC[C@@H](C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CC[NH+](CCO)CC1 ZINC000020547394 522380313 /nfs/dbraw/zinc/38/03/13/522380313.db2.gz KNSHKTYUBSVGIF-WWMYMODYSA-N 1 2 448.539 0.846 50 0 ICAALO CC[C@@H](C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CC[NH+](CCO)CC1 ZINC000020547398 522377103 /nfs/dbraw/zinc/37/71/03/522377103.db2.gz KNSHKTYUBSVGIF-LZJOCLMNSA-N 1 2 448.539 0.846 50 0 ICAALO Cc1nn(-c2ccc(N3CCOCC3)nn2)c(C)c1CCC(=O)NCC[NH+]1CCOCC1 ZINC000020603426 527530992 /nfs/dbraw/zinc/53/09/92/527530992.db2.gz QLXORKPOXSTBPV-UHFFFAOYSA-N 1 2 443.552 0.497 50 0 ICAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000020614113 526290141 /nfs/dbraw/zinc/29/01/41/526290141.db2.gz NPISYGDDRSLATO-QGZVFWFLSA-N 1 2 429.477 0.308 50 0 ICAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000020614114 526289579 /nfs/dbraw/zinc/28/95/79/526289579.db2.gz NPISYGDDRSLATO-KRWDZBQOSA-N 1 2 429.477 0.308 50 0 ICAALO CCn1cc(C(=O)NCCC(=O)NCC[NH+]2CCOCC2)c(=O)c2cc3c(cc21)OCO3 ZINC000020621683 523335980 /nfs/dbraw/zinc/33/59/80/523335980.db2.gz GREPMPIFLBHEIM-UHFFFAOYSA-N 1 2 444.488 0.318 50 0 ICAALO Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccc(F)cc1)=NN3CC[NH+]1CCOCC1 ZINC000020623867 527123100 /nfs/dbraw/zinc/12/31/00/527123100.db2.gz RKULUMJPOYTMFA-UHFFFAOYSA-N 1 2 441.467 0.129 50 0 ICAALO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1-c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000020649201 525943404 /nfs/dbraw/zinc/94/34/04/525943404.db2.gz CYNCJOYNTAIDCB-UHFFFAOYSA-N 1 2 438.488 0.695 50 0 ICAALO CC[NH+]1CCN(C(=O)c2c[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)CC1 ZINC000020663691 521668622 /nfs/dbraw/zinc/66/86/22/521668622.db2.gz DJDXFVAQUSLPIU-UHFFFAOYSA-N 1 2 434.518 0.327 50 0 ICAALO CC[NH+]1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N4CCOCC4)cc3c2O)CC1 ZINC000020663691 521668617 /nfs/dbraw/zinc/66/86/17/521668617.db2.gz DJDXFVAQUSLPIU-UHFFFAOYSA-N 1 2 434.518 0.327 50 0 ICAALO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(CC(=O)c2ccccc2)CC1 ZINC000020676924 525943649 /nfs/dbraw/zinc/94/36/49/525943649.db2.gz ORTZUDMTFHNKMF-UHFFFAOYSA-N 1 2 449.515 0.485 50 0 ICAALO Cn1c2nc3n(c2c(=O)n(CC[NH+]2CCOCC2)c1=O)CCCN3c1ccc(F)cc1 ZINC000020706453 527123771 /nfs/dbraw/zinc/12/37/71/527123771.db2.gz JGBWPZKZDXEPPB-UHFFFAOYSA-N 1 2 428.468 0.910 50 0 ICAALO CS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000020713709 525173487 /nfs/dbraw/zinc/17/34/87/525173487.db2.gz SOERSTAXBDAKTG-VMPITWQZSA-N 1 2 448.589 0.728 50 0 ICAALO O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000020720922 527137757 /nfs/dbraw/zinc/13/77/57/527137757.db2.gz XTANPKPPKHKTDV-INIZCTEOSA-N 1 2 437.456 0.970 50 0 ICAALO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000020728856 526317027 /nfs/dbraw/zinc/31/70/27/526317027.db2.gz DOXPNIJSSFJCAZ-UHFFFAOYSA-N 1 2 427.431 0.808 50 0 ICAALO O=C(CCn1nnnc1CN1CCOCC1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000020776416 526691830 /nfs/dbraw/zinc/69/18/30/526691830.db2.gz WXWGFGLWHXQQBL-UHFFFAOYSA-N 1 2 429.525 0.119 50 0 ICAALO COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000020819157 524326819 /nfs/dbraw/zinc/32/68/19/524326819.db2.gz NZTCDPLFDOTHPK-UHFFFAOYSA-N 1 2 429.514 0.683 50 0 ICAALO COc1ccc(-c2cc3c(=O)n(CC(=O)NCC[NH+]4CCOCC4)nc(C)n3n2)cc1 ZINC000021017975 523119216 /nfs/dbraw/zinc/11/92/16/523119216.db2.gz CACAFIIEBZJTFO-UHFFFAOYSA-N 1 2 426.477 0.323 50 0 ICAALO CCCc1cc(=O)n2nc(N3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)sc2n1 ZINC000021165999 521345909 /nfs/dbraw/zinc/34/59/09/521345909.db2.gz UTDRNWSLSYVDLH-UHFFFAOYSA-N 1 2 434.566 0.768 50 0 ICAALO C[C@H](C(=O)NC(C)(C)C)[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 ZINC000021392284 526015679 /nfs/dbraw/zinc/01/56/79/526015679.db2.gz TYAHFEXWIYBLJD-MRXNPFEDSA-N 1 2 439.582 0.528 50 0 ICAALO C[C@@H](C(=O)NC(C)(C)C)[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 ZINC000021392289 524154592 /nfs/dbraw/zinc/15/45/92/524154592.db2.gz TYAHFEXWIYBLJD-INIZCTEOSA-N 1 2 439.582 0.528 50 0 ICAALO O=S(=O)(c1cc(NC(=S)NCC[NH+]2CCOCC2)ccc1Cl)N1CCOCC1 ZINC000021475704 527266530 /nfs/dbraw/zinc/26/65/30/527266530.db2.gz RLNFFLJXGQEXNW-UHFFFAOYSA-N 1 2 448.998 0.980 50 0 ICAALO COc1ccccc1Nc1nc(N)nc(CN2CC[NH+](CC(=O)N3CCCC3)CC2)n1 ZINC000021672021 524650515 /nfs/dbraw/zinc/65/05/15/524650515.db2.gz QWSUAZVFHYZKBV-UHFFFAOYSA-N 1 2 426.525 0.946 50 0 ICAALO O=C(CCC(=O)c1cccs1)NCCC(=O)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000021708716 526389357 /nfs/dbraw/zinc/38/93/57/526389357.db2.gz LTBJACQZDWGGRL-UHFFFAOYSA-N 1 2 434.562 0.984 50 0 ICAALO CCOC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(CC(=O)NCCCOC)CC2)cc1 ZINC000021842746 521522875 /nfs/dbraw/zinc/52/28/75/521522875.db2.gz HOXRQWRPMLEBNJ-IBGZPJMESA-N 1 2 437.537 0.373 50 0 ICAALO CCOC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(CC(=O)NCCCOC)CC2)cc1 ZINC000021842749 521525148 /nfs/dbraw/zinc/52/51/48/521525148.db2.gz HOXRQWRPMLEBNJ-LJQANCHMSA-N 1 2 437.537 0.373 50 0 ICAALO NS(=O)(=O)c1ccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000021847639 527316150 /nfs/dbraw/zinc/31/61/50/527316150.db2.gz WBVDCXTYWRMDLW-UHFFFAOYSA-N 1 2 432.502 0.819 50 0 ICAALO NS(=O)(=O)c1cccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000021847641 527321506 /nfs/dbraw/zinc/32/15/06/527321506.db2.gz WFVIKMFGKOUFLY-UHFFFAOYSA-N 1 2 432.502 0.819 50 0 ICAALO CN1C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)nn2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021875576 523881538 /nfs/dbraw/zinc/88/15/38/523881538.db2.gz NHFOLGRKAKVFJQ-JOCHJYFZSA-N 1 2 430.553 0.954 50 0 ICAALO CN1C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)nn2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021875579 523880329 /nfs/dbraw/zinc/88/03/29/523880329.db2.gz NHFOLGRKAKVFJQ-QFIPXVFZSA-N 1 2 430.553 0.954 50 0 ICAALO CN1C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876877 523881621 /nfs/dbraw/zinc/88/16/21/523881621.db2.gz REGPXNUGZHHNEN-JOCHJYFZSA-N 1 2 442.495 0.571 50 0 ICAALO CN1C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)nn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876880 523881453 /nfs/dbraw/zinc/88/14/53/523881453.db2.gz REGPXNUGZHHNEN-QFIPXVFZSA-N 1 2 442.495 0.571 50 0 ICAALO CCCN1C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021877804 521702630 /nfs/dbraw/zinc/70/26/30/521702630.db2.gz QTYMYKUPQZLBBE-QFIPXVFZSA-N 1 2 430.553 0.954 50 0 ICAALO CCCN1C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877806 521702592 /nfs/dbraw/zinc/70/25/92/521702592.db2.gz QTYMYKUPQZLBBE-JOCHJYFZSA-N 1 2 430.553 0.954 50 0 ICAALO CN1C(=O)c2cc(C(=O)NCCc3c[nH]c[nH+]3)nn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000021878139 523730523 /nfs/dbraw/zinc/73/05/23/523730523.db2.gz MPZNPHHTTANITK-QFIPXVFZSA-N 1 2 435.488 0.739 50 0 ICAALO CN1C(=O)c2cc(C(=O)NCCc3c[nH+]c[nH]3)nn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000021878139 523730517 /nfs/dbraw/zinc/73/05/17/523730517.db2.gz MPZNPHHTTANITK-QFIPXVFZSA-N 1 2 435.488 0.739 50 0 ICAALO CN1C(=O)c2cc(C(=O)NCCc3c[nH]c[nH+]3)nn2C[C@]1(C)C(=O)NCc1ccccc1 ZINC000021878141 523729719 /nfs/dbraw/zinc/72/97/19/523729719.db2.gz MPZNPHHTTANITK-JOCHJYFZSA-N 1 2 435.488 0.739 50 0 ICAALO CN1C(=O)c2cc(C(=O)NCCc3c[nH+]c[nH]3)nn2C[C@]1(C)C(=O)NCc1ccccc1 ZINC000021878141 523729710 /nfs/dbraw/zinc/72/97/10/523729710.db2.gz MPZNPHHTTANITK-JOCHJYFZSA-N 1 2 435.488 0.739 50 0 ICAALO CCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)cn1C ZINC000021882161 521446409 /nfs/dbraw/zinc/44/64/09/521446409.db2.gz SNMIUMQQTSISOX-UHFFFAOYSA-N 1 2 449.533 0.566 50 0 ICAALO COC(=O)c1cc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cn1C ZINC000021882219 521910166 /nfs/dbraw/zinc/91/01/66/521910166.db2.gz MRKXPKZIGDWVGT-UHFFFAOYSA-N 1 2 435.506 0.224 50 0 ICAALO CCOC(=O)c1cc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cn1C ZINC000021882248 521447448 /nfs/dbraw/zinc/44/74/48/521447448.db2.gz SDTAGWLZQFFWDG-UHFFFAOYSA-N 1 2 449.533 0.614 50 0 ICAALO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000021888417 521383768 /nfs/dbraw/zinc/38/37/68/521383768.db2.gz XOJNUXXMTGYBED-UHFFFAOYSA-N 1 2 449.533 0.830 50 0 ICAALO Cc1noc(C)c1S(=O)(=O)N1CCC[N@@H+](Cc2nn3c(nc(C)cc3=O)s2)CC1 ZINC000021901134 526550093 /nfs/dbraw/zinc/55/00/93/526550093.db2.gz RHTIKNCYJAXAQF-UHFFFAOYSA-N 1 2 438.535 0.961 50 0 ICAALO Cc1noc(C)c1S(=O)(=O)N1CCC[N@H+](Cc2nn3c(nc(C)cc3=O)s2)CC1 ZINC000021901134 526550087 /nfs/dbraw/zinc/55/00/87/526550087.db2.gz RHTIKNCYJAXAQF-UHFFFAOYSA-N 1 2 438.535 0.961 50 0 ICAALO CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCOCC1)C(=O)[C@H]1CCCCN21 ZINC000021942117 524025955 /nfs/dbraw/zinc/02/59/55/524025955.db2.gz IPJZTZRFFXGGIK-LJQANCHMSA-N 1 2 443.548 0.542 50 0 ICAALO CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCOCC1)C(=O)[C@@H]1CCCCN21 ZINC000021942120 524026036 /nfs/dbraw/zinc/02/60/36/524026036.db2.gz IPJZTZRFFXGGIK-IBGZPJMESA-N 1 2 443.548 0.542 50 0 ICAALO Cn1c2ccccc2n(CC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c(=O)c1=O ZINC000021943791 527110665 /nfs/dbraw/zinc/11/06/65/527110665.db2.gz CUWZNRYFQXYRRI-UHFFFAOYSA-N 1 2 439.491 0.778 50 0 ICAALO O=C(CSc1nnnn1C[C@@H]1CCCO1)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000022132016 527095669 /nfs/dbraw/zinc/09/56/69/527095669.db2.gz BJGUVZWQBBKHTQ-ZWKOTPCHSA-N 1 2 432.550 0.961 50 0 ICAALO O=C(CSc1nnnn1C[C@@H]1CCCO1)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000022132016 527095662 /nfs/dbraw/zinc/09/56/62/527095662.db2.gz BJGUVZWQBBKHTQ-ZWKOTPCHSA-N 1 2 432.550 0.961 50 0 ICAALO O=C(CSc1nnnn1C[C@H]1CCCO1)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000022132017 527095951 /nfs/dbraw/zinc/09/59/51/527095951.db2.gz BJGUVZWQBBKHTQ-QZTJIDSGSA-N 1 2 432.550 0.961 50 0 ICAALO O=C(CSc1nnnn1C[C@H]1CCCO1)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000022132017 527095943 /nfs/dbraw/zinc/09/59/43/527095943.db2.gz BJGUVZWQBBKHTQ-QZTJIDSGSA-N 1 2 432.550 0.961 50 0 ICAALO O=C(CSc1nnnn1C[C@@H]1CCCO1)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000022132018 527095857 /nfs/dbraw/zinc/09/58/57/527095857.db2.gz BJGUVZWQBBKHTQ-ROUUACIJSA-N 1 2 432.550 0.961 50 0 ICAALO O=C(CSc1nnnn1C[C@@H]1CCCO1)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000022132018 527095851 /nfs/dbraw/zinc/09/58/51/527095851.db2.gz BJGUVZWQBBKHTQ-ROUUACIJSA-N 1 2 432.550 0.961 50 0 ICAALO O=C(CSc1nnnn1C[C@H]1CCCO1)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000022132019 527095406 /nfs/dbraw/zinc/09/54/06/527095406.db2.gz BJGUVZWQBBKHTQ-MSOLQXFVSA-N 1 2 432.550 0.961 50 0 ICAALO O=C(CSc1nnnn1C[C@H]1CCCO1)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000022132019 527095401 /nfs/dbraw/zinc/09/54/01/527095401.db2.gz BJGUVZWQBBKHTQ-MSOLQXFVSA-N 1 2 432.550 0.961 50 0 ICAALO C[C@H]1Cn2c3c(nc2N(Cc2ccccc2)C1)n(C)c(=O)n(CC[NH+]1CCOCC1)c3=O ZINC000022286989 524998093 /nfs/dbraw/zinc/99/80/93/524998093.db2.gz HWIOAGPCDQQCIK-QGZVFWFLSA-N 1 2 438.532 0.885 50 0 ICAALO C[C@@H]1Cn2c3c(nc2N(Cc2ccccc2)C1)n(C)c(=O)n(CC[NH+]1CCOCC1)c3=O ZINC000022286991 525539525 /nfs/dbraw/zinc/53/95/25/525539525.db2.gz HWIOAGPCDQQCIK-KRWDZBQOSA-N 1 2 438.532 0.885 50 0 ICAALO O=C(Cn1cc(C(=O)C(=O)NCCC[NH+]2CCOCC2)c2ccccc21)N1CCOCC1 ZINC000022628362 527365505 /nfs/dbraw/zinc/36/55/05/527365505.db2.gz FPDNYADOGYKXGY-UHFFFAOYSA-N 1 2 442.516 0.521 50 0 ICAALO CCOC(=O)Cc1c(C)nc2ncnn2c1N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000022653037 520904972 /nfs/dbraw/zinc/90/49/72/520904972.db2.gz MYYLPOUQFIEKKY-UHFFFAOYSA-N 1 2 429.525 0.673 50 0 ICAALO O=C(NCC[NH+]1CCOCC1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000022690142 526321267 /nfs/dbraw/zinc/32/12/67/526321267.db2.gz HMASIIWSLRJUKH-UHFFFAOYSA-N 1 2 447.513 0.956 50 0 ICAALO COCCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000022714596 522118707 /nfs/dbraw/zinc/11/87/07/522118707.db2.gz QUKZLOICLMNUBV-UHFFFAOYSA-N 1 2 425.489 0.847 50 0 ICAALO CCCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC[NH+]1CCOCC1)c(=O)n2C ZINC000022768296 521353667 /nfs/dbraw/zinc/35/36/67/521353667.db2.gz ZRUVDZVBOREYGM-UHFFFAOYSA-N 1 2 429.525 0.832 50 0 ICAALO Cc1cc(C)n(-c2nc3c(c(=O)n(CC[NH+]4CCOCC4)c(=O)n3C)n2CC(C)C)n1 ZINC000022768299 524499160 /nfs/dbraw/zinc/49/91/60/524499160.db2.gz SMMOSRQLDCGTFB-UHFFFAOYSA-N 1 2 429.525 0.687 50 0 ICAALO CCOCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC[NH+]1CCOCC1)c(=O)n2C ZINC000022768309 520068906 /nfs/dbraw/zinc/06/89/06/520068906.db2.gz VAUWAVUYGQJXHZ-UHFFFAOYSA-N 1 2 445.524 0.068 50 0 ICAALO Cc1nn(-c2nc3c(c(=O)n(CC[NH+]4CCOCC4)c(=O)n3C)n2C(C)C)c(C)c1C ZINC000022768315 527570708 /nfs/dbraw/zinc/57/07/08/527570708.db2.gz DYBXBBLWBYZVRA-UHFFFAOYSA-N 1 2 429.525 0.921 50 0 ICAALO CCCn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CC[NH+]1CCOCC1)c(=O)n2C ZINC000022768322 521613564 /nfs/dbraw/zinc/61/35/64/521613564.db2.gz KZYSMTUJCBCAGS-UHFFFAOYSA-N 1 2 443.552 0.949 50 0 ICAALO C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022779757 557042726 /nfs/dbraw/zinc/04/27/26/557042726.db2.gz RVGPJTWQYHTTKF-AWEZNQCLSA-N 1 2 433.578 0.903 50 0 ICAALO C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000022779765 557042742 /nfs/dbraw/zinc/04/27/42/557042742.db2.gz RVGPJTWQYHTTKF-CQSZACIVSA-N 1 2 433.578 0.903 50 0 ICAALO O=C(C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)NCc1ccc2c(c1)OCO2 ZINC000022788242 526773282 /nfs/dbraw/zinc/77/32/82/526773282.db2.gz WXDIVARFKAHGSQ-UHFFFAOYSA-N 1 2 441.513 0.919 50 0 ICAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000022791931 526769100 /nfs/dbraw/zinc/76/91/00/526769100.db2.gz GPPDWAUVTHSEQF-UHFFFAOYSA-N 1 2 429.521 0.228 50 0 ICAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000022792817 526769311 /nfs/dbraw/zinc/76/93/11/526769311.db2.gz RBHCHQYXGIVDHP-UHFFFAOYSA-N 1 2 431.493 0.346 50 0 ICAALO C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CC[NH+](CC(=O)NC3CC3)CC2)C1=O ZINC000022793328 525894006 /nfs/dbraw/zinc/89/40/06/525894006.db2.gz MVAQALWXHMAKJM-NRFANRHFSA-N 1 2 429.477 0.036 50 0 ICAALO C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CC[NH+](CC(=O)NC3CC3)CC2)C1=O ZINC000022793337 525319059 /nfs/dbraw/zinc/31/90/59/525319059.db2.gz MVAQALWXHMAKJM-OAQYLSRUSA-N 1 2 429.477 0.036 50 0 ICAALO O=C(CN1CC[NH+](CC(=O)N2CCOCC2)CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000022798141 526769957 /nfs/dbraw/zinc/76/99/57/526769957.db2.gz UIRKKKSXFQCYRV-UHFFFAOYSA-N 1 2 447.927 0.336 50 0 ICAALO Nc1c(C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)[nH]c(=O)n1C1CC1 ZINC000022800889 527424603 /nfs/dbraw/zinc/42/46/03/527424603.db2.gz ZVXYRCUOFWRTPZ-UHFFFAOYSA-N 1 2 427.461 0.183 50 0 ICAALO CCn1c(CN2CC[NH+](CC(=O)NC3CC3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000022801008 523190165 /nfs/dbraw/zinc/19/01/65/523190165.db2.gz LQMCWWOLQYYMPL-UHFFFAOYSA-N 1 2 448.593 0.703 50 0 ICAALO CC(C)(C)NC(=O)CN1CCC[N@@H+](CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000022803711 518727129 /nfs/dbraw/zinc/72/71/29/518727129.db2.gz CEUMCEKBECDZGG-UHFFFAOYSA-N 1 2 433.509 0.986 50 0 ICAALO CC(C)(C)NC(=O)CN1CCC[N@H+](CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000022803711 518727126 /nfs/dbraw/zinc/72/71/26/518727126.db2.gz CEUMCEKBECDZGG-UHFFFAOYSA-N 1 2 433.509 0.986 50 0 ICAALO CCCCn1c(CN2CC[NH+](CC(=O)NC3CC3)CC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000022805006 521361439 /nfs/dbraw/zinc/36/14/39/521361439.db2.gz JEYWEOHMKDEQCQ-UHFFFAOYSA-N 1 2 448.593 0.880 50 0 ICAALO Cc1cc(NC(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)n(-c2ccccc2)n1 ZINC000022806812 525141185 /nfs/dbraw/zinc/14/11/85/525141185.db2.gz NWWVFCACXOVYML-UHFFFAOYSA-N 1 2 426.521 0.596 50 0 ICAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000022808201 518727309 /nfs/dbraw/zinc/72/73/09/518727309.db2.gz MMBDARWFSCAKQY-UHFFFAOYSA-N 1 2 449.621 0.955 50 0 ICAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000022808201 518727304 /nfs/dbraw/zinc/72/73/04/518727304.db2.gz MMBDARWFSCAKQY-UHFFFAOYSA-N 1 2 449.621 0.955 50 0 ICAALO O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1cccnc1)[N@H+]1CCc2ccccc2C1 ZINC000022906670 526317434 /nfs/dbraw/zinc/31/74/34/526317434.db2.gz ONCXTRMUKXZITF-JOCHJYFZSA-N 1 2 437.544 0.746 50 0 ICAALO O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1 ZINC000022906670 526317430 /nfs/dbraw/zinc/31/74/30/526317430.db2.gz ONCXTRMUKXZITF-JOCHJYFZSA-N 1 2 437.544 0.746 50 0 ICAALO O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1cccnc1)[N@H+]1CCc2ccccc2C1 ZINC000022906674 526316669 /nfs/dbraw/zinc/31/66/69/526316669.db2.gz ONCXTRMUKXZITF-QFIPXVFZSA-N 1 2 437.544 0.746 50 0 ICAALO O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1 ZINC000022906674 526316663 /nfs/dbraw/zinc/31/66/63/526316663.db2.gz ONCXTRMUKXZITF-QFIPXVFZSA-N 1 2 437.544 0.746 50 0 ICAALO O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907315 526317714 /nfs/dbraw/zinc/31/77/14/526317714.db2.gz WGDXTLYFNNCJBO-HXUWFJFHSA-N 1 2 426.517 0.944 50 0 ICAALO O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907315 526317708 /nfs/dbraw/zinc/31/77/08/526317708.db2.gz WGDXTLYFNNCJBO-HXUWFJFHSA-N 1 2 426.517 0.944 50 0 ICAALO O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1 ZINC000022907318 526317586 /nfs/dbraw/zinc/31/75/86/526317586.db2.gz WGDXTLYFNNCJBO-FQEVSTJZSA-N 1 2 426.517 0.944 50 0 ICAALO O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1 ZINC000022907318 526317577 /nfs/dbraw/zinc/31/75/77/526317577.db2.gz WGDXTLYFNNCJBO-FQEVSTJZSA-N 1 2 426.517 0.944 50 0 ICAALO O=C(C[NH+]1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1)N1CCCC1 ZINC000022911915 526775990 /nfs/dbraw/zinc/77/59/90/526775990.db2.gz KTDCIGOOBKSREM-UHFFFAOYSA-N 1 2 436.578 0.448 50 0 ICAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022915135 526217976 /nfs/dbraw/zinc/21/79/76/526217976.db2.gz ABANOLAQNZCEIT-QGZVFWFLSA-N 1 2 429.521 0.227 50 0 ICAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000022915140 526216731 /nfs/dbraw/zinc/21/67/31/526216731.db2.gz ABANOLAQNZCEIT-KRWDZBQOSA-N 1 2 429.521 0.227 50 0 ICAALO CCCn1c(N)c(C(=O)CN2CC[NH+](Cc3cc(OC)ccc3OC)CC2)c(=O)[nH]c1=O ZINC000022918849 521630529 /nfs/dbraw/zinc/63/05/29/521630529.db2.gz FLNUPIQMYHYMMM-UHFFFAOYSA-N 1 2 445.520 0.547 50 0 ICAALO CCn1c(N)c(C(=O)CN2CC[NH+](Cc3cc(OC)ccc3OC)CC2)c(=O)[nH]c1=O ZINC000022921026 556340654 /nfs/dbraw/zinc/34/06/54/556340654.db2.gz LXTUEBLEJHQPGR-UHFFFAOYSA-N 1 2 431.493 0.156 50 0 ICAALO CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)cc1 ZINC000022921755 521986470 /nfs/dbraw/zinc/98/64/70/521986470.db2.gz KQHQEPRENVGZQB-UHFFFAOYSA-N 1 2 437.566 0.115 50 0 ICAALO O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000022926877 556363404 /nfs/dbraw/zinc/36/34/04/556363404.db2.gz PVAJZJUUFSTFIM-UHFFFAOYSA-N 1 2 429.565 0.697 50 0 ICAALO CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)c1 ZINC000022927239 556375183 /nfs/dbraw/zinc/37/51/83/556375183.db2.gz IRUNWPIKWOUGDL-UHFFFAOYSA-N 1 2 442.969 0.922 50 0 ICAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000022928390 557048826 /nfs/dbraw/zinc/04/88/26/557048826.db2.gz XEAGOJOTPYKBJB-UHFFFAOYSA-N 1 2 443.504 0.819 50 0 ICAALO O=C(CNC(=O)CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1ccc(F)c(F)c1F ZINC000022929004 556403725 /nfs/dbraw/zinc/40/37/25/556403725.db2.gz UWLTZISQGSDEAP-UHFFFAOYSA-N 1 2 441.454 0.399 50 0 ICAALO COc1cc(OC)c(OC)cc1CNC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000022929969 557049898 /nfs/dbraw/zinc/04/98/98/557049898.db2.gz PYTRPKJGXYNGHB-UHFFFAOYSA-N 1 2 448.564 0.959 50 0 ICAALO CN(C)C(=O)C[NH+]1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1 ZINC000022932136 523987422 /nfs/dbraw/zinc/98/74/22/523987422.db2.gz ZPXVMBSYKQIWNI-UHFFFAOYSA-N 1 2 427.505 0.854 50 0 ICAALO COC(=O)CN1CC[NH+](CCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)CC1 ZINC000022932960 557050915 /nfs/dbraw/zinc/05/09/15/557050915.db2.gz BXQBHZHJLONUNL-UHFFFAOYSA-N 1 2 441.506 0.749 50 0 ICAALO C[C@H](C(=O)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000022989882 557055969 /nfs/dbraw/zinc/05/59/69/557055969.db2.gz DSSSHPJSXMUQTB-QRQLOZEOSA-N 1 2 449.511 0.678 50 0 ICAALO C[C@@H](C(=O)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000022989883 557056006 /nfs/dbraw/zinc/05/60/06/557056006.db2.gz DSSSHPJSXMUQTB-YTQUADARSA-N 1 2 449.511 0.678 50 0 ICAALO O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000022989916 557056120 /nfs/dbraw/zinc/05/61/20/557056120.db2.gz FPINLDNYIHHYFK-UHFFFAOYSA-N 1 2 446.467 0.042 50 0 ICAALO CCOC(=O)CNC(=O)CN(C(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000022996726 520779908 /nfs/dbraw/zinc/77/99/08/520779908.db2.gz HYAWCISEDXWLIO-UHFFFAOYSA-N 1 2 440.522 0.032 50 0 ICAALO C[NH+]1CCN(C(=O)C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)CC1 ZINC000023006626 556841463 /nfs/dbraw/zinc/84/14/63/556841463.db2.gz CDOQIZQABHJFLQ-UHFFFAOYSA-N 1 2 437.909 0.667 50 0 ICAALO O=C(NC[C@H](c1ccccc1)[NH+]1CCOCC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000023056809 557060811 /nfs/dbraw/zinc/06/08/11/557060811.db2.gz CJFGIZJTORAWJV-IEBWSBKVSA-N 1 2 448.545 0.342 50 0 ICAALO O=C(NC[C@@H](c1ccccc1)[NH+]1CCOCC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000023056810 557060782 /nfs/dbraw/zinc/06/07/82/557060782.db2.gz CJFGIZJTORAWJV-MJGOQNOKSA-N 1 2 448.545 0.342 50 0 ICAALO O=C(NC[C@H](c1ccccc1)[NH+]1CCOCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000023056811 557060724 /nfs/dbraw/zinc/06/07/24/557060724.db2.gz CJFGIZJTORAWJV-PKOBYXMFSA-N 1 2 448.545 0.342 50 0 ICAALO O=C(NC[C@@H](c1ccccc1)[NH+]1CCOCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000023056812 557060803 /nfs/dbraw/zinc/06/08/03/557060803.db2.gz CJFGIZJTORAWJV-HKUYNNGSSA-N 1 2 448.545 0.342 50 0 ICAALO Cn1c2nc(NCC[NH+]3CCOCC3)n(CCCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000023109746 557003167 /nfs/dbraw/zinc/00/31/67/557003167.db2.gz MCXIMPQGURBTMY-UHFFFAOYSA-N 1 2 428.493 0.637 50 0 ICAALO Cn1c2nc(NCC[NH+]3CCOCC3)n(CCCOc3ccccc3)c2c(=O)n(C)c1=O ZINC000023109766 557003143 /nfs/dbraw/zinc/00/31/43/557003143.db2.gz RCNVZQCTLUQPFY-UHFFFAOYSA-N 1 2 442.520 0.647 50 0 ICAALO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1-c1ccccc1OCC[NH+]1CCOCC1 ZINC000023114515 557005545 /nfs/dbraw/zinc/00/55/45/557005545.db2.gz VPWMOSZBMLFRON-UHFFFAOYSA-N 1 2 438.488 0.695 50 0 ICAALO Cn1c2c(cc(C(=O)NCC[NH+]3CCOCC3)n2Cc2ccccc2)c(=O)n(C)c1=O ZINC000023135270 557067185 /nfs/dbraw/zinc/06/71/85/557067185.db2.gz TUCCYDHBROBBFU-UHFFFAOYSA-N 1 2 425.489 0.149 50 0 ICAALO O=C(NCC[NH+]1CCOCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000023212149 557108763 /nfs/dbraw/zinc/10/87/63/557108763.db2.gz XMUCBWRHZRIXCU-UHFFFAOYSA-N 1 2 448.545 0.765 50 0 ICAALO NC(=O)CSc1ccccc1NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000023254165 557078999 /nfs/dbraw/zinc/07/89/99/557078999.db2.gz YHCWATPAHKXEMG-UHFFFAOYSA-N 1 2 433.578 0.833 50 0 ICAALO CN(C)C(=O)C[NH+]1CCN(CC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)CC1 ZINC000023257405 557079914 /nfs/dbraw/zinc/07/99/14/557079914.db2.gz XGYKUSNVBPBDHX-UHFFFAOYSA-N 1 2 441.532 0.878 50 0 ICAALO O=C(CN1CCN(CC(=O)N2CCCC2)CC1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023288245 557082082 /nfs/dbraw/zinc/08/20/82/557082082.db2.gz HVUBHTWTEZKACW-UHFFFAOYSA-N 1 2 443.592 0.375 50 0 ICAALO COC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000023303960 557083484 /nfs/dbraw/zinc/08/34/84/557083484.db2.gz AIWUCBNNLSSEOL-HXUWFJFHSA-N 1 2 430.549 0.517 50 0 ICAALO COC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000023303962 557083355 /nfs/dbraw/zinc/08/33/55/557083355.db2.gz AIWUCBNNLSSEOL-FQEVSTJZSA-N 1 2 430.549 0.517 50 0 ICAALO O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccc3C[NH+]3CCOCC3)cc2[nH]c1=O ZINC000023402340 557352730 /nfs/dbraw/zinc/35/27/30/557352730.db2.gz HIZJIISSPBOYFC-UHFFFAOYSA-N 1 2 430.486 0.527 50 0 ICAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1 ZINC000023462836 557361458 /nfs/dbraw/zinc/36/14/58/557361458.db2.gz ZHXKICDYAUXHLE-UHFFFAOYSA-N 1 2 441.517 0.648 50 0 ICAALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1 ZINC000023463555 557093154 /nfs/dbraw/zinc/09/31/54/557093154.db2.gz LBNIAOGNMPIQDW-UHFFFAOYSA-N 1 2 441.517 0.866 50 0 ICAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)c1 ZINC000023607535 557368246 /nfs/dbraw/zinc/36/82/46/557368246.db2.gz TZCVDRQYXXJOAJ-UHFFFAOYSA-N 1 2 439.563 0.962 50 0 ICAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc3c(s2)C[N@H+](C)CC3)c1 ZINC000023607535 557368244 /nfs/dbraw/zinc/36/82/44/557368244.db2.gz TZCVDRQYXXJOAJ-UHFFFAOYSA-N 1 2 439.563 0.962 50 0 ICAALO CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000023674291 519044462 /nfs/dbraw/zinc/04/44/62/519044462.db2.gz GLBWOJIEGNOTLE-LJQANCHMSA-N 1 2 425.595 0.984 50 0 ICAALO CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000023674295 519043876 /nfs/dbraw/zinc/04/38/76/519043876.db2.gz GLBWOJIEGNOTLE-IBGZPJMESA-N 1 2 425.595 0.984 50 0 ICAALO CCCCn1c(N)c(N(CC)C(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)c(=O)[nH]c1=O ZINC000023696324 557107212 /nfs/dbraw/zinc/10/72/12/557107212.db2.gz MWYJZEWUHSQSPN-UHFFFAOYSA-N 1 2 444.536 0.800 50 0 ICAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1cccc(F)c1 ZINC000023779948 557115971 /nfs/dbraw/zinc/11/59/71/557115971.db2.gz BHSQSDPBKVKMBU-QAPCUYQASA-N 1 2 447.492 0.930 50 0 ICAALO Cn1cc[nH+]c1[C@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1cccc(F)c1 ZINC000023779952 557115908 /nfs/dbraw/zinc/11/59/08/557115908.db2.gz BHSQSDPBKVKMBU-CRAIPNDOSA-N 1 2 447.492 0.930 50 0 ICAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1cccc(F)c1 ZINC000023779956 557116122 /nfs/dbraw/zinc/11/61/22/557116122.db2.gz BHSQSDPBKVKMBU-YJBOKZPZSA-N 1 2 447.492 0.930 50 0 ICAALO Cn1cc[nH+]c1[C@H](NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1cccc(F)c1 ZINC000023779960 557115987 /nfs/dbraw/zinc/11/59/87/557115987.db2.gz BHSQSDPBKVKMBU-MAUKXSAKSA-N 1 2 447.492 0.930 50 0 ICAALO Cn1c2ncn(CCCC(=O)N3CC[NH+](Cc4ccsc4)CC3)c2c(=O)n(C)c1=O ZINC000023805006 557375498 /nfs/dbraw/zinc/37/54/98/557375498.db2.gz HJWQUQAAUCXFPZ-UHFFFAOYSA-N 1 2 430.534 0.620 50 0 ICAALO CNS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000023806083 557117689 /nfs/dbraw/zinc/11/76/89/557117689.db2.gz XMRKSJMHGMHVRB-UHFFFAOYSA-N 1 2 436.559 0.730 50 0 ICAALO O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023818228 557118272 /nfs/dbraw/zinc/11/82/72/557118272.db2.gz GTPBUUVXSTYCBB-UHFFFAOYSA-N 1 2 446.529 0.866 50 0 ICAALO O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023819799 557118969 /nfs/dbraw/zinc/11/89/69/557118969.db2.gz KUNYLFOBGQDTBQ-UHFFFAOYSA-N 1 2 446.529 0.866 50 0 ICAALO NC(=O)c1nn(CC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c(=O)c2ccccc21 ZINC000023820222 557119362 /nfs/dbraw/zinc/11/93/62/557119362.db2.gz JIONNWZXMJZXAX-UHFFFAOYSA-N 1 2 447.495 0.775 50 0 ICAALO NC(=O)c1nn(CC(=O)NCc2ccccc2C[NH+]2CCOCC2)c(=O)c2ccccc21 ZINC000023989919 557390133 /nfs/dbraw/zinc/39/01/33/557390133.db2.gz VRTSEEAVLJFKEH-UHFFFAOYSA-N 1 2 435.484 0.644 50 0 ICAALO CCN(CC)S(=O)(=O)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1 ZINC000024055371 557134566 /nfs/dbraw/zinc/13/45/66/557134566.db2.gz RGDDFPFRQWRCIY-UHFFFAOYSA-N 1 2 438.602 0.781 50 0 ICAALO CCN(CC)S(=O)(=O)N1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1 ZINC000024055371 557134564 /nfs/dbraw/zinc/13/45/64/557134564.db2.gz RGDDFPFRQWRCIY-UHFFFAOYSA-N 1 2 438.602 0.781 50 0 ICAALO NS(=O)(=O)c1ccc(OCC[NH+]2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 ZINC000024245100 556696569 /nfs/dbraw/zinc/69/65/69/556696569.db2.gz NSZBCQLTVNWKMP-UHFFFAOYSA-N 1 2 446.595 0.451 50 0 ICAALO CN1CCN(S(=O)(=O)c2ccc(NCc3ccc(N4CCOCC4)[nH+]c3)nc2)CC1 ZINC000025005570 557188997 /nfs/dbraw/zinc/18/89/97/557188997.db2.gz YBZHRUQPTMUVSV-UHFFFAOYSA-N 1 2 432.550 0.861 50 0 ICAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000025055022 557192047 /nfs/dbraw/zinc/19/20/47/557192047.db2.gz SCPDMWFXIHVULR-OAQYLSRUSA-N 1 2 445.476 0.818 50 0 ICAALO CC[C@]1(C)NC(=O)N(NC(=O)C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O ZINC000025055029 557192111 /nfs/dbraw/zinc/19/21/11/557192111.db2.gz SCPDMWFXIHVULR-NRFANRHFSA-N 1 2 445.476 0.818 50 0 ICAALO CN(CC(=O)NC(C)(C)C)C(=O)C[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000025065647 557193966 /nfs/dbraw/zinc/19/39/66/557193966.db2.gz SKUGVGGMROHREI-UHFFFAOYSA-N 1 2 430.596 0.864 50 0 ICAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=S)NCC[NH+]1CCOCC1 ZINC000025397520 557207934 /nfs/dbraw/zinc/20/79/34/557207934.db2.gz IWUPWGCUYUQKDF-UHFFFAOYSA-N 1 2 428.580 0.635 50 0 ICAALO O=S(=O)(c1ccc(O)c(NC(=S)NCC[NH+]2CCOCC2)c1)N1CCOCC1 ZINC000025664543 568774478 /nfs/dbraw/zinc/77/44/78/568774478.db2.gz DFNVXJMKTAFVCK-UHFFFAOYSA-N 1 2 430.552 0.032 50 0 ICAALO CNS(=O)(=O)Cc1ccccc1CNC(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000026386397 557240176 /nfs/dbraw/zinc/24/01/76/557240176.db2.gz UHGVKALRYGFHPE-UHFFFAOYSA-N 1 2 433.534 0.967 50 0 ICAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)cc1C ZINC000026455956 557241328 /nfs/dbraw/zinc/24/13/28/557241328.db2.gz PRTYIMOPXAGUDN-UHFFFAOYSA-N 1 2 425.551 0.853 50 0 ICAALO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C2)cc1C ZINC000026455963 557241380 /nfs/dbraw/zinc/24/13/80/557241380.db2.gz MMJRNGQHIBSURQ-QGZVFWFLSA-N 1 2 425.551 0.853 50 0 ICAALO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C2)cc1C ZINC000026455967 557241292 /nfs/dbraw/zinc/24/12/92/557241292.db2.gz MMJRNGQHIBSURQ-KRWDZBQOSA-N 1 2 425.551 0.853 50 0 ICAALO Cn1c2ncn(CCCC(=O)NCc3cc[nH+]c(N4CCCC4)c3)c2c(=O)n(C)c1=O ZINC000026926721 557251887 /nfs/dbraw/zinc/25/18/87/557251887.db2.gz KQNXWTPQNKPGTM-UHFFFAOYSA-N 1 2 425.493 0.526 50 0 ICAALO NS(=O)(=O)c1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000027355875 569191627 /nfs/dbraw/zinc/19/16/27/569191627.db2.gz RKRKKBWCTKQIIM-FQEVSTJZSA-N 1 2 447.513 0.697 50 0 ICAALO NS(=O)(=O)c1ccc(OCC[NH+]2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000027355879 569191769 /nfs/dbraw/zinc/19/17/69/569191769.db2.gz RKRKKBWCTKQIIM-HXUWFJFHSA-N 1 2 447.513 0.697 50 0 ICAALO COc1ccc(OCC[NH+]2CCN(C(=O)Cn3c(=O)[nH]c4ccccc4c3=O)CC2)cc1 ZINC000028836723 556462103 /nfs/dbraw/zinc/46/21/03/556462103.db2.gz YMDAGJMFLVWKFU-UHFFFAOYSA-N 1 2 438.484 0.922 50 0 ICAALO COc1ccc([C@@H](NC(=O)Cn2cc(Br)c(=O)[nH]c2=O)c2[nH+]ccn2C)cc1 ZINC000029133426 556468216 /nfs/dbraw/zinc/46/82/16/556468216.db2.gz ROMUTNNYTBQDLH-OAHLLOKOSA-N 1 2 448.277 0.947 50 0 ICAALO COc1ccc([C@H](NC(=O)Cn2cc(Br)c(=O)[nH]c2=O)c2[nH+]ccn2C)cc1 ZINC000029133428 556468166 /nfs/dbraw/zinc/46/81/66/556468166.db2.gz ROMUTNNYTBQDLH-HNNXBMFYSA-N 1 2 448.277 0.947 50 0 ICAALO COCCn1c(N)c(C(=O)C[N@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(=O)[nH]c1=O ZINC000029156125 556468986 /nfs/dbraw/zinc/46/89/86/556468986.db2.gz AYRWSGMIUQMHGD-CQSZACIVSA-N 1 2 429.477 0.299 50 0 ICAALO COCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(=O)[nH]c1=O ZINC000029156125 556468983 /nfs/dbraw/zinc/46/89/83/556468983.db2.gz AYRWSGMIUQMHGD-CQSZACIVSA-N 1 2 429.477 0.299 50 0 ICAALO COCCn1c(N)c(C(=O)C[N@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c(=O)[nH]c1=O ZINC000029156129 556469003 /nfs/dbraw/zinc/46/90/03/556469003.db2.gz AYRWSGMIUQMHGD-AWEZNQCLSA-N 1 2 429.477 0.299 50 0 ICAALO COCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c(=O)[nH]c1=O ZINC000029156129 556469001 /nfs/dbraw/zinc/46/90/01/556469001.db2.gz AYRWSGMIUQMHGD-AWEZNQCLSA-N 1 2 429.477 0.299 50 0 ICAALO Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030696933 569446589 /nfs/dbraw/zinc/44/65/89/569446589.db2.gz ICDJTMDVFVHQET-UHFFFAOYSA-N 1 2 435.525 0.932 50 0 ICAALO CCCS(=O)(=O)NC1CCN(C(=O)NCc2ccc[nH+]c2N2CCOCC2)CC1 ZINC000031121988 569453808 /nfs/dbraw/zinc/45/38/08/569453808.db2.gz LOJXBCNYXQELSK-UHFFFAOYSA-N 1 2 425.555 0.922 50 0 ICAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000031646422 557292879 /nfs/dbraw/zinc/29/28/79/557292879.db2.gz HWGXUEMQNJHVRM-IYBDPMFKSA-N 1 2 428.555 0.104 50 0 ICAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000031646422 557292878 /nfs/dbraw/zinc/29/28/78/557292878.db2.gz HWGXUEMQNJHVRM-IYBDPMFKSA-N 1 2 428.555 0.104 50 0 ICAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCC[NH+]2C[C@H](C)O[C@@H](C)C2)c1 ZINC000031646424 568741232 /nfs/dbraw/zinc/74/12/32/568741232.db2.gz HWGXUEMQNJHVRM-HOTGVXAUSA-N 1 2 428.555 0.104 50 0 ICAALO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCC[NH+]2C[C@@H](C)O[C@H](C)C2)c1 ZINC000031646426 568741152 /nfs/dbraw/zinc/74/11/52/568741152.db2.gz HWGXUEMQNJHVRM-HZPDHXFCSA-N 1 2 428.555 0.104 50 0 ICAALO COc1ccc(N2C[C@@H](C(=O)NCC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2=O)cc1 ZINC000031806963 569457506 /nfs/dbraw/zinc/45/75/06/569457506.db2.gz VVNZLGLNVKBIQG-KRWDZBQOSA-N 1 2 437.500 0.908 50 0 ICAALO COc1ccc(N2C[C@H](C(=O)NCC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2=O)cc1 ZINC000031806971 569457461 /nfs/dbraw/zinc/45/74/61/569457461.db2.gz VVNZLGLNVKBIQG-QGZVFWFLSA-N 1 2 437.500 0.908 50 0 ICAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3nnn(-c4cccs4)c3=O)CC2)cc1F ZINC000032233990 569460911 /nfs/dbraw/zinc/46/09/11/569460911.db2.gz SDULKEJXRYDXGY-UHFFFAOYSA-N 1 2 432.481 0.983 50 0 ICAALO C[C@@H](NC(=O)c1ccccc1)C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032716914 556506513 /nfs/dbraw/zinc/50/65/13/556506513.db2.gz FBPKFLQGUJJIRF-QGZVFWFLSA-N 1 2 445.545 0.468 50 0 ICAALO C[C@H](NC(=O)c1ccccc1)C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032716916 556506592 /nfs/dbraw/zinc/50/65/92/556506592.db2.gz FBPKFLQGUJJIRF-KRWDZBQOSA-N 1 2 445.545 0.468 50 0 ICAALO C[C@@H](NC(=O)c1ccco1)C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032717317 556509565 /nfs/dbraw/zinc/50/95/65/556509565.db2.gz JWVLZDNWUILLIX-OAHLLOKOSA-N 1 2 435.506 0.061 50 0 ICAALO C[C@H](NC(=O)c1ccco1)C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032717318 556509485 /nfs/dbraw/zinc/50/94/85/556509485.db2.gz JWVLZDNWUILLIX-HNNXBMFYSA-N 1 2 435.506 0.061 50 0 ICAALO CC(=O)Nc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000032717363 556509470 /nfs/dbraw/zinc/50/94/70/556509470.db2.gz WYXFWJUPNICEKB-UHFFFAOYSA-N 1 2 431.518 0.922 50 0 ICAALO O=C(Cc1cn2ccsc2n1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000032717448 556509739 /nfs/dbraw/zinc/50/97/39/556509739.db2.gz LVNLIZAFYQBVMC-UHFFFAOYSA-N 1 2 434.547 0.602 50 0 ICAALO Cc1ccc(N2C(=O)N(CC(=O)N3CC[NH+](CC(=O)N4CCCC4)CC3)C(=O)[C@@H]2C)cc1 ZINC000032722813 556548007 /nfs/dbraw/zinc/54/80/07/556548007.db2.gz OPXHTVGIANUYLL-SFHVURJKSA-N 1 2 441.532 0.919 50 0 ICAALO Cc1ccc(N2C(=O)N(CC(=O)N3CC[NH+](CC(=O)N4CCCC4)CC3)C(=O)[C@H]2C)cc1 ZINC000032722815 556548031 /nfs/dbraw/zinc/54/80/31/556548031.db2.gz OPXHTVGIANUYLL-GOSISDBHSA-N 1 2 441.532 0.919 50 0 ICAALO CCOC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O ZINC000032726755 556548378 /nfs/dbraw/zinc/54/83/78/556548378.db2.gz RTHRTXBOPLZPHO-UHFFFAOYSA-N 1 2 447.444 0.434 50 0 ICAALO NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)c1 ZINC000032731491 556283258 /nfs/dbraw/zinc/28/32/58/556283258.db2.gz BHJRVFSYDGGDEA-INIZCTEOSA-N 1 2 438.550 0.107 50 0 ICAALO NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)c1 ZINC000032731494 556283268 /nfs/dbraw/zinc/28/32/68/556283268.db2.gz BHJRVFSYDGGDEA-MRXNPFEDSA-N 1 2 438.550 0.107 50 0 ICAALO Cn1cc(S(=O)(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(=O)n(C)c1=O ZINC000032811109 556398260 /nfs/dbraw/zinc/39/82/60/556398260.db2.gz JQEUUJBIZZBYAC-UHFFFAOYSA-N 1 2 426.926 0.680 50 0 ICAALO O=C(CN1CCOCC1)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1 ZINC000032829252 556416156 /nfs/dbraw/zinc/41/61/56/556416156.db2.gz OEIMNVFULZNLPS-UHFFFAOYSA-N 1 2 430.557 0.053 50 0 ICAALO O=C(CN1CCOCC1)N1CCN(c2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)CC1 ZINC000032829252 556416153 /nfs/dbraw/zinc/41/61/53/556416153.db2.gz OEIMNVFULZNLPS-UHFFFAOYSA-N 1 2 430.557 0.053 50 0 ICAALO Cc1sc2nc(CN3CC[NH+](Cc4cc(=O)n(C)c(=O)n4C)CC3)[nH]c(=O)c2c1C ZINC000032865285 556450509 /nfs/dbraw/zinc/45/05/09/556450509.db2.gz AARLCTKGCSZWBU-UHFFFAOYSA-N 1 2 430.534 0.317 50 0 ICAALO Cn1cc[nH+]c1[C@@H](NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000032871654 556467785 /nfs/dbraw/zinc/46/77/85/556467785.db2.gz XAOVIZVENVHJAL-AWEZNQCLSA-N 1 2 441.879 0.726 50 0 ICAALO Cn1cc[nH+]c1[C@H](NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000032871656 556468065 /nfs/dbraw/zinc/46/80/65/556468065.db2.gz XAOVIZVENVHJAL-CQSZACIVSA-N 1 2 441.879 0.726 50 0 ICAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(=O)n(C)c1=O ZINC000032894953 556514141 /nfs/dbraw/zinc/51/41/41/556514141.db2.gz MQPZTXQLYORDGD-OAHLLOKOSA-N 1 2 443.552 0.919 50 0 ICAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(=O)n(C)c1=O ZINC000032894953 556514139 /nfs/dbraw/zinc/51/41/39/556514139.db2.gz MQPZTXQLYORDGD-OAHLLOKOSA-N 1 2 443.552 0.919 50 0 ICAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@H](c3nnc4n3CCCCC4)C2)c(=O)n(C)c1=O ZINC000032894954 556514339 /nfs/dbraw/zinc/51/43/39/556514339.db2.gz MQPZTXQLYORDGD-HNNXBMFYSA-N 1 2 443.552 0.919 50 0 ICAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@H](c3nnc4n3CCCCC4)C2)c(=O)n(C)c1=O ZINC000032894954 556514335 /nfs/dbraw/zinc/51/43/35/556514335.db2.gz MQPZTXQLYORDGD-HNNXBMFYSA-N 1 2 443.552 0.919 50 0 ICAALO COc1ccc([C@@H](NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c2[nH+]ccn2C)cc1 ZINC000032905565 556548809 /nfs/dbraw/zinc/54/88/09/556548809.db2.gz SEXXQZSLVOGWII-QGZVFWFLSA-N 1 2 434.456 0.894 50 0 ICAALO COc1ccc([C@H](NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c2[nH+]ccn2C)cc1 ZINC000032905566 556548844 /nfs/dbraw/zinc/54/88/44/556548844.db2.gz SEXXQZSLVOGWII-KRWDZBQOSA-N 1 2 434.456 0.894 50 0 ICAALO CCN(C(=O)C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)C1CC1 ZINC000032916356 556615016 /nfs/dbraw/zinc/61/50/16/556615016.db2.gz KHUYFHDWERJDQP-UHFFFAOYSA-N 1 2 437.566 0.235 50 0 ICAALO C[NH+]1CCN(C(=O)[C@@H]2CN(C(=O)Cn3cnc4ccccc4c3=O)c3ccccc3O2)CC1 ZINC000032936581 556678756 /nfs/dbraw/zinc/67/87/56/556678756.db2.gz OTYQDJUMZSKGFT-NRFANRHFSA-N 1 2 447.495 0.965 50 0 ICAALO C[NH+]1CCN(C(=O)[C@H]2CN(C(=O)Cn3cnc4ccccc4c3=O)c3ccccc3O2)CC1 ZINC000032936582 556678745 /nfs/dbraw/zinc/67/87/45/556678745.db2.gz OTYQDJUMZSKGFT-OAQYLSRUSA-N 1 2 447.495 0.965 50 0 ICAALO COc1ccc(NC(=O)c2nnc(COCC(=O)NCC[NH+]3CCOCC3)s2)cc1 ZINC000032987392 556607507 /nfs/dbraw/zinc/60/75/07/556607507.db2.gz WCEBQKPJXPTHMJ-UHFFFAOYSA-N 1 2 435.506 0.764 50 0 ICAALO O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000032987911 556608547 /nfs/dbraw/zinc/60/85/47/556608547.db2.gz HSISRLQQROADLC-INIZCTEOSA-N 1 2 441.525 0.783 50 0 ICAALO O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000032987912 556608462 /nfs/dbraw/zinc/60/84/62/556608462.db2.gz HSISRLQQROADLC-MRXNPFEDSA-N 1 2 441.525 0.783 50 0 ICAALO CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCC[NH+]3CCOCC3)c2c1 ZINC000033002204 556654478 /nfs/dbraw/zinc/65/44/78/556654478.db2.gz PBJVORBGIHXSLZ-UHFFFAOYSA-N 1 2 436.534 0.621 50 0 ICAALO Cn1c2ccccc2n(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)c1=O ZINC000033068428 556822422 /nfs/dbraw/zinc/82/24/22/556822422.db2.gz FRMVBIXVMJXVBG-UHFFFAOYSA-N 1 2 436.468 0.773 50 0 ICAALO CCn1c(N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)cc(=O)n(C)c1=O ZINC000033124461 556864516 /nfs/dbraw/zinc/86/45/16/556864516.db2.gz LHRMOVJIBXUYON-UHFFFAOYSA-N 1 2 426.521 0.527 50 0 ICAALO CCc1[nH]nc(S(=O)(=O)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c1C(=O)OC ZINC000033256069 556895262 /nfs/dbraw/zinc/89/52/62/556895262.db2.gz FVEXVZBXBDCONP-UHFFFAOYSA-N 1 2 427.527 0.253 50 0 ICAALO CN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCC(=O)NCC[NH+]1CCOCC1 ZINC000033265623 556976378 /nfs/dbraw/zinc/97/63/78/556976378.db2.gz XSKFEVRSZQYBFN-QFIPXVFZSA-N 1 2 427.505 0.050 50 0 ICAALO CN1C(=O)c2cc3ccccc3n2C[C@]1(C)C(=O)NCC(=O)NCC[NH+]1CCOCC1 ZINC000033265624 556976314 /nfs/dbraw/zinc/97/63/14/556976314.db2.gz XSKFEVRSZQYBFN-JOCHJYFZSA-N 1 2 427.505 0.050 50 0 ICAALO O=C(NCCC[NH+]1CCOCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1 ZINC000033292268 527673134 /nfs/dbraw/zinc/67/31/34/527673134.db2.gz SFCUBIHMFCFEBU-UHFFFAOYSA-N 1 2 449.533 0.973 50 0 ICAALO CC[NH+]1CCN(C(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)CC1 ZINC000033292386 557075546 /nfs/dbraw/zinc/07/55/46/557075546.db2.gz ZPYAYNFXORRXDA-UHFFFAOYSA-N 1 2 435.506 0.535 50 0 ICAALO CS(=O)(=O)Nc1ccc(-n2nnc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2N)cc1 ZINC000033436004 557397604 /nfs/dbraw/zinc/39/76/04/557397604.db2.gz GIQKNRONQDUGHE-UHFFFAOYSA-N 1 2 442.505 0.578 50 0 ICAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667307 555791507 /nfs/dbraw/zinc/79/15/07/555791507.db2.gz UEDXUEAWIIXMDS-RTWAWAEBSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667307 555791504 /nfs/dbraw/zinc/79/15/04/555791504.db2.gz UEDXUEAWIIXMDS-RTWAWAEBSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667307 555791502 /nfs/dbraw/zinc/79/15/02/555791502.db2.gz UEDXUEAWIIXMDS-RTWAWAEBSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667308 555791287 /nfs/dbraw/zinc/79/12/87/555791287.db2.gz UEDXUEAWIIXMDS-NHCUHLMSSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667308 555791284 /nfs/dbraw/zinc/79/12/84/555791284.db2.gz UEDXUEAWIIXMDS-NHCUHLMSSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000034667308 555791280 /nfs/dbraw/zinc/79/12/80/555791280.db2.gz UEDXUEAWIIXMDS-NHCUHLMSSA-N 1 2 439.528 0.308 50 0 ICAALO O=C(NCc1ccco1)c1coc(CN2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677056 569587532 /nfs/dbraw/zinc/58/75/32/569587532.db2.gz KRMVBYFIJMGXIN-KRWDZBQOSA-N 1 2 433.509 0.008 50 0 ICAALO O=C(NCc1ccco1)c1coc(CN2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677057 569587543 /nfs/dbraw/zinc/58/75/43/569587543.db2.gz KRMVBYFIJMGXIN-QGZVFWFLSA-N 1 2 433.509 0.008 50 0 ICAALO O=C(NCc1ccccc1)c1coc(CN2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677080 555794989 /nfs/dbraw/zinc/79/49/89/555794989.db2.gz MTBHBEOVMBJJIX-FQEVSTJZSA-N 1 2 443.548 0.415 50 0 ICAALO O=C(NCc1ccccc1)c1coc(CN2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677081 555795102 /nfs/dbraw/zinc/79/51/02/555795102.db2.gz MTBHBEOVMBJJIX-HXUWFJFHSA-N 1 2 443.548 0.415 50 0 ICAALO O=C(Nc1ccc(F)cc1)c1coc(CN2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677158 555795456 /nfs/dbraw/zinc/79/54/56/555795456.db2.gz JVHWPSUHFQGHIK-IBGZPJMESA-N 1 2 447.511 0.877 50 0 ICAALO O=C(Nc1ccc(F)cc1)c1coc(CN2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677159 555795373 /nfs/dbraw/zinc/79/53/73/555795373.db2.gz JVHWPSUHFQGHIK-LJQANCHMSA-N 1 2 447.511 0.877 50 0 ICAALO O=C(Nc1cccc(F)c1)c1coc(CN2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677186 555795355 /nfs/dbraw/zinc/79/53/55/555795355.db2.gz AMMFTEZWCXJRGG-IBGZPJMESA-N 1 2 447.511 0.877 50 0 ICAALO O=C(Nc1cccc(F)c1)c1coc(CN2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677187 555795281 /nfs/dbraw/zinc/79/52/81/555795281.db2.gz AMMFTEZWCXJRGG-LJQANCHMSA-N 1 2 447.511 0.877 50 0 ICAALO O=C(NCC1CCCCC1)c1coc(CN2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677494 555795832 /nfs/dbraw/zinc/79/58/32/555795832.db2.gz VLNYSWDVZPLISP-FQEVSTJZSA-N 1 2 449.596 0.795 50 0 ICAALO O=C(NCC1CCCCC1)c1coc(CN2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677495 555795682 /nfs/dbraw/zinc/79/56/82/555795682.db2.gz VLNYSWDVZPLISP-HXUWFJFHSA-N 1 2 449.596 0.795 50 0 ICAALO CCCN(CCC)C(=O)c1coc(CN2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677650 555796158 /nfs/dbraw/zinc/79/61/58/555796158.db2.gz NVMHDFVLMVVUJP-IBGZPJMESA-N 1 2 437.585 0.748 50 0 ICAALO CCCN(CCC)C(=O)c1coc(CN2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)n1 ZINC000034677651 555796081 /nfs/dbraw/zinc/79/60/81/555796081.db2.gz NVMHDFVLMVVUJP-LJQANCHMSA-N 1 2 437.585 0.748 50 0 ICAALO CC(C)CN(C[C@@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000034691349 555804298 /nfs/dbraw/zinc/80/42/98/555804298.db2.gz GMURIMAYGHUOOE-GGAORHGYSA-N 1 2 449.592 0.944 50 0 ICAALO CC(C)CN(C[C@@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000034691349 555804296 /nfs/dbraw/zinc/80/42/96/555804296.db2.gz GMURIMAYGHUOOE-GGAORHGYSA-N 1 2 449.592 0.944 50 0 ICAALO CC(C)CN(C[C@@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000034691349 555804293 /nfs/dbraw/zinc/80/42/93/555804293.db2.gz GMURIMAYGHUOOE-GGAORHGYSA-N 1 2 449.592 0.944 50 0 ICAALO CC(C)CN(C[C@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000034691350 555804219 /nfs/dbraw/zinc/80/42/19/555804219.db2.gz GMURIMAYGHUOOE-FYYLOGMGSA-N 1 2 449.592 0.944 50 0 ICAALO CC(C)CN(C[C@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000034691350 555804216 /nfs/dbraw/zinc/80/42/16/555804216.db2.gz GMURIMAYGHUOOE-FYYLOGMGSA-N 1 2 449.592 0.944 50 0 ICAALO CC(C)CN(C[C@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000034691350 555804212 /nfs/dbraw/zinc/80/42/12/555804212.db2.gz GMURIMAYGHUOOE-FYYLOGMGSA-N 1 2 449.592 0.944 50 0 ICAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000034691401 555804116 /nfs/dbraw/zinc/80/41/16/555804116.db2.gz PUDLDXAJSXVTDF-YADHBBJMSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000034691401 555804115 /nfs/dbraw/zinc/80/41/15/555804115.db2.gz PUDLDXAJSXVTDF-YADHBBJMSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000034691401 555804113 /nfs/dbraw/zinc/80/41/13/555804113.db2.gz PUDLDXAJSXVTDF-YADHBBJMSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000034691402 555804248 /nfs/dbraw/zinc/80/42/48/555804248.db2.gz PUDLDXAJSXVTDF-FGZHOGPDSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000034691402 555804245 /nfs/dbraw/zinc/80/42/45/555804245.db2.gz PUDLDXAJSXVTDF-FGZHOGPDSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000034691402 555804243 /nfs/dbraw/zinc/80/42/43/555804243.db2.gz PUDLDXAJSXVTDF-FGZHOGPDSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000034691423 555804190 /nfs/dbraw/zinc/80/41/90/555804190.db2.gz GMXUPQRIFNTQAM-MOPGFXCFSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000034691423 555804187 /nfs/dbraw/zinc/80/41/87/555804187.db2.gz GMXUPQRIFNTQAM-MOPGFXCFSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000034691423 555804184 /nfs/dbraw/zinc/80/41/84/555804184.db2.gz GMXUPQRIFNTQAM-MOPGFXCFSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000034691424 555804269 /nfs/dbraw/zinc/80/42/69/555804269.db2.gz GMXUPQRIFNTQAM-RTBURBONSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000034691424 555804267 /nfs/dbraw/zinc/80/42/67/555804267.db2.gz GMXUPQRIFNTQAM-RTBURBONSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000034691424 555804263 /nfs/dbraw/zinc/80/42/63/555804263.db2.gz GMXUPQRIFNTQAM-RTBURBONSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691445 555804057 /nfs/dbraw/zinc/80/40/57/555804057.db2.gz WWRYMELEDHHUOA-RTWAWAEBSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691445 555804053 /nfs/dbraw/zinc/80/40/53/555804053.db2.gz WWRYMELEDHHUOA-RTWAWAEBSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691445 555804051 /nfs/dbraw/zinc/80/40/51/555804051.db2.gz WWRYMELEDHHUOA-RTWAWAEBSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691446 555804090 /nfs/dbraw/zinc/80/40/90/555804090.db2.gz WWRYMELEDHHUOA-NHCUHLMSSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@H+](C[C@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691446 555804089 /nfs/dbraw/zinc/80/40/89/555804089.db2.gz WWRYMELEDHHUOA-NHCUHLMSSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1CN(C[C@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000034691446 555804087 /nfs/dbraw/zinc/80/40/87/555804087.db2.gz WWRYMELEDHHUOA-NHCUHLMSSA-N 1 2 439.528 0.308 50 0 ICAALO COc1ccccc1OCc1nnc2n1N(C(=O)NCC[NH+]1CCOCC1)CCS2 ZINC000034830959 555912027 /nfs/dbraw/zinc/91/20/27/555912027.db2.gz RYFNGEILIPOLRS-UHFFFAOYSA-N 1 2 434.522 0.951 50 0 ICAALO O=C(NCC[NH+]1CCOCC1)N1CCSc2nnc(COc3ccc4c(c3)OCO4)n21 ZINC000034830967 555911958 /nfs/dbraw/zinc/91/19/58/555911958.db2.gz QIJUKCILKQZUDD-UHFFFAOYSA-N 1 2 448.505 0.671 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)c2)CC1 ZINC000034859877 556584316 /nfs/dbraw/zinc/58/43/16/556584316.db2.gz CLDFVCSMTAELCP-UHFFFAOYSA-N 1 2 445.501 0.073 50 0 ICAALO CCCCn1c(N)c(N(CCOC)C(=O)C[N@H+]2CCc3ccccc3C2)c(=O)[nH]c1=O ZINC000034861679 556584324 /nfs/dbraw/zinc/58/43/24/556584324.db2.gz JIXFULRGWRRABM-UHFFFAOYSA-N 1 2 429.521 0.957 50 0 ICAALO CCCCn1c(N)c(N(CCOC)C(=O)C[N@@H+]2CCc3ccccc3C2)c(=O)[nH]c1=O ZINC000034861679 556584322 /nfs/dbraw/zinc/58/43/22/556584322.db2.gz JIXFULRGWRRABM-UHFFFAOYSA-N 1 2 429.521 0.957 50 0 ICAALO CC(C)CCNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000034892397 555927252 /nfs/dbraw/zinc/92/72/52/555927252.db2.gz WWJQJRIMVOFBAX-UHFFFAOYSA-N 1 2 443.595 0.982 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)NC(=O)NC3CCCC3)nc2)CC1 ZINC000034892439 555927277 /nfs/dbraw/zinc/92/72/77/555927277.db2.gz FLZAXODIRALSNC-UHFFFAOYSA-N 1 2 441.579 0.878 50 0 ICAALO O=C(C[NH+]1CCN(C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)CC1)N1CCCC1 ZINC000035326359 526761342 /nfs/dbraw/zinc/76/13/42/526761342.db2.gz PJHFXICFBBGHJB-UHFFFAOYSA-N 1 2 441.532 0.310 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)CC1 ZINC000035413749 523914383 /nfs/dbraw/zinc/91/43/83/523914383.db2.gz BHBGWFWIYSSNJY-UHFFFAOYSA-N 1 2 449.533 0.426 50 0 ICAALO CCn1c(=O)cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c2c(=O)n(CC)c(=O)n(C)c21 ZINC000035422336 523108393 /nfs/dbraw/zinc/10/83/93/523108393.db2.gz VWFZPLIZSUOZBZ-UHFFFAOYSA-N 1 2 438.488 0.259 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)CC1 ZINC000035436344 523916913 /nfs/dbraw/zinc/91/69/13/523916913.db2.gz JYXXGNQCTYYCER-UHFFFAOYSA-N 1 2 438.531 0.522 50 0 ICAALO COC(=O)Cn1c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2oc1=O ZINC000035478290 568882508 /nfs/dbraw/zinc/88/25/08/568882508.db2.gz SIGOLBZBRZIVPP-UHFFFAOYSA-N 1 2 432.458 0.673 50 0 ICAALO CCn1c(=O)c(-c2noc(C(=O)N3CC[NH+](CC)CC3)n2)nn(-c2ccccc2)c1=O ZINC000035481681 521670737 /nfs/dbraw/zinc/67/07/37/521670737.db2.gz NWLRCQBZGMWPDD-UHFFFAOYSA-N 1 2 425.449 0.242 50 0 ICAALO CCn1c(=O)c(-c2noc(C(=O)N3CC[NH+](CC)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000035481710 521670785 /nfs/dbraw/zinc/67/07/85/521670785.db2.gz ZCGNOUCSXYQPTR-UHFFFAOYSA-N 1 2 443.439 0.381 50 0 ICAALO O=C(CN1CCN(Cc2ccc(F)cc2)C(=O)C1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035481765 526774374 /nfs/dbraw/zinc/77/43/74/526774374.db2.gz MAZZNUSGZRLPHA-UHFFFAOYSA-N 1 2 425.464 0.740 50 0 ICAALO CCN1C(=O)c2c(C(=O)NCC[NH+]3CCOCC3)ncn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000035504748 521534645 /nfs/dbraw/zinc/53/46/45/521534645.db2.gz MHYCWYJRQPENBQ-QFIPXVFZSA-N 1 2 446.552 0.238 50 0 ICAALO CCN1C(=O)c2c(C(=O)NCC[NH+]3CCOCC3)ncn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000035504752 521534684 /nfs/dbraw/zinc/53/46/84/521534684.db2.gz MHYCWYJRQPENBQ-JOCHJYFZSA-N 1 2 446.552 0.238 50 0 ICAALO Cn1c(=O)c(C(=O)N2CCN(c3cccc[nH+]3)CC2)nn(-c2ccc(Cl)cc2)c1=O ZINC000035508691 527022734 /nfs/dbraw/zinc/02/27/34/527022734.db2.gz KRCBOYKRPHTFAX-UHFFFAOYSA-N 1 2 426.864 0.942 50 0 ICAALO CS(=O)(=O)N1CCC(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCCCC2)CC1 ZINC000035590540 525159137 /nfs/dbraw/zinc/15/91/37/525159137.db2.gz AEMWASWDUCGVLR-UHFFFAOYSA-N 1 2 435.554 0.604 50 0 ICAALO CS(=O)(=O)N1CCC(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCCCCC2)CC1 ZINC000035590544 525159829 /nfs/dbraw/zinc/15/98/29/525159829.db2.gz DTNAAVKMIPSJNA-UHFFFAOYSA-N 1 2 449.581 0.995 50 0 ICAALO O=C(c1cccs1)N1CCN(c2nc(-n3cc[nH+]c3)nc(N3CCOCC3)n2)CC1 ZINC000035598023 526837347 /nfs/dbraw/zinc/83/73/47/526837347.db2.gz ZUGDOBXKFMSEAS-UHFFFAOYSA-N 1 2 426.506 0.918 50 0 ICAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000035598185 527280765 /nfs/dbraw/zinc/28/07/65/527280765.db2.gz VXKYIPFKSVBEGY-UHFFFAOYSA-N 1 2 428.474 0.944 50 0 ICAALO COc1ccc(F)cc1S(=O)(=O)NCCn1ncc2c1nc[nH+]c2N1CCOCC1 ZINC000035598422 524326836 /nfs/dbraw/zinc/32/68/36/524326836.db2.gz UEPYMOIKXRPFQD-UHFFFAOYSA-N 1 2 436.469 0.789 50 0 ICAALO CCOC(=O)c1ccc(N2C(=O)C=C(N3CC[NH+](CC(=O)NC(C)C)CC3)C2=O)cc1 ZINC000035999479 521482312 /nfs/dbraw/zinc/48/23/12/521482312.db2.gz RKRIRNJPPXKDJM-UHFFFAOYSA-N 1 2 428.489 0.763 50 0 ICAALO O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000036081876 568946754 /nfs/dbraw/zinc/94/67/54/568946754.db2.gz XEQHGUHPQYGNOM-UHFFFAOYSA-N 1 2 436.515 0.659 50 0 ICAALO Cc1ccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3ccccc3)c2=O)cc1 ZINC000036085981 568948318 /nfs/dbraw/zinc/94/83/18/568948318.db2.gz BOABFTPUOVHWMW-UHFFFAOYSA-N 1 2 449.511 0.813 50 0 ICAALO Cc1ccccc1Cn1c(=O)c(C(=O)NCC[NH+]2CCOCC2)nn(-c2ccccc2)c1=O ZINC000036086060 568948471 /nfs/dbraw/zinc/94/84/71/568948471.db2.gz ZSJSRMWKQHILSF-UHFFFAOYSA-N 1 2 449.511 0.813 50 0 ICAALO Cc1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccccc3)c2=O)cc1 ZINC000036086487 568948695 /nfs/dbraw/zinc/94/86/95/568948695.db2.gz CKQQJAUKIQUFGQ-UHFFFAOYSA-N 1 2 449.511 0.813 50 0 ICAALO Cc1cccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccccc3)c2=O)c1 ZINC000036086795 568949139 /nfs/dbraw/zinc/94/91/39/568949139.db2.gz CLFUFSKNGVMFAU-UHFFFAOYSA-N 1 2 449.511 0.813 50 0 ICAALO O=C(C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000036365650 569087010 /nfs/dbraw/zinc/08/70/10/569087010.db2.gz CYPQEBVIDIAZFA-SFHVURJKSA-N 1 2 443.529 0.310 50 0 ICAALO O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000036365651 569086972 /nfs/dbraw/zinc/08/69/72/569086972.db2.gz CYPQEBVIDIAZFA-GOSISDBHSA-N 1 2 443.529 0.310 50 0 ICAALO O=C(Cn1nnc2ccccc2c1=O)NCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000036366133 569087099 /nfs/dbraw/zinc/08/70/99/569087099.db2.gz IXRYWLTUHPOKOL-RMKNXTFCSA-N 1 2 446.511 0.765 50 0 ICAALO COCCN(CCOC)C(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000036384556 563094378 /nfs/dbraw/zinc/09/43/78/563094378.db2.gz MOEQOSIOGYWFEG-UHFFFAOYSA-N 1 2 446.595 0.231 50 0 ICAALO C[C@@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1nc(N)nc(N(C)C)n1 ZINC000036386075 569092933 /nfs/dbraw/zinc/09/29/33/569092933.db2.gz OGONVPVRKBXSPV-GFCCVEGCSA-N 1 2 438.583 0.704 50 0 ICAALO COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCC[NH+]3CCOCC3)C(=O)[C@H]1C2 ZINC000036580017 569119825 /nfs/dbraw/zinc/11/98/25/569119825.db2.gz NVPQSGNWAQVOSQ-QGZVFWFLSA-N 1 2 446.504 0.231 50 0 ICAALO O=C(c1cccc(F)c1)N1CCN(c2nc(-n3cc[nH+]c3)nc(N3CCOCC3)n2)CC1 ZINC000036705745 569134581 /nfs/dbraw/zinc/13/45/81/569134581.db2.gz PFKOCWMALBPDJW-UHFFFAOYSA-N 1 2 438.467 0.995 50 0 ICAALO CCCCS(=O)(=O)N1CCN(c2nc(-n3cc[nH+]c3)nc(N3CCOCC3)n2)CC1 ZINC000036705755 569134513 /nfs/dbraw/zinc/13/45/13/569134513.db2.gz JOEQNCMOYCMELI-UHFFFAOYSA-N 1 2 436.542 0.146 50 0 ICAALO COc1ccc(F)cc1S(=O)(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000036708271 569135026 /nfs/dbraw/zinc/13/50/26/569135026.db2.gz KVEQBQDIXPFINP-UHFFFAOYSA-N 1 2 437.497 0.972 50 0 ICAALO COc1ccc(F)cc1S(=O)(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000036708271 569135025 /nfs/dbraw/zinc/13/50/25/569135025.db2.gz KVEQBQDIXPFINP-UHFFFAOYSA-N 1 2 437.497 0.972 50 0 ICAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)c1nc(N)nc(N(C)C)n1 ZINC000037181199 569140667 /nfs/dbraw/zinc/14/06/67/569140667.db2.gz OGONVPVRKBXSPV-LBPRGKRZSA-N 1 2 438.583 0.704 50 0 ICAALO CS(=O)(=O)N1CCC(C(=O)NCCn2ncc3c2nc[nH+]c3NCc2ccco2)CC1 ZINC000038484233 569462716 /nfs/dbraw/zinc/46/27/16/569462716.db2.gz PZERALLFCRTWDQ-UHFFFAOYSA-N 1 2 447.521 0.819 50 0 ICAALO Nc1c(C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)c(=O)[nH]c(=O)n1C1CC1 ZINC000040017912 569482616 /nfs/dbraw/zinc/48/26/16/569482616.db2.gz KGKVZUWNWGZGAG-UHFFFAOYSA-N 1 2 441.488 0.225 50 0 ICAALO Cn1ncc2c1ncnc2N1CC[NH+](CC(=O)NC(=O)NCCc2cccs2)CC1 ZINC000040040207 569483413 /nfs/dbraw/zinc/48/34/13/569483413.db2.gz PLXPLAPVUYBZNU-UHFFFAOYSA-N 1 2 428.522 0.615 50 0 ICAALO COc1cc(CNC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)ccc1OCC(N)=O ZINC000040119661 569489432 /nfs/dbraw/zinc/48/94/32/569489432.db2.gz KVYKIOCUQMZXRL-UHFFFAOYSA-N 1 2 429.477 0.790 50 0 ICAALO CC(C)Sc1ncccc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000040121115 569489519 /nfs/dbraw/zinc/48/95/19/569489519.db2.gz YFRCMLYWCHDXRH-UHFFFAOYSA-N 1 2 427.596 0.832 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3C(C)(C)C)CC2)CC1 ZINC000040121116 569489492 /nfs/dbraw/zinc/48/94/92/569489492.db2.gz ODNVSPKCZYIEHL-UHFFFAOYSA-N 1 2 438.598 0.766 50 0 ICAALO NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4C3)CC2)o1 ZINC000040153501 569493618 /nfs/dbraw/zinc/49/36/18/569493618.db2.gz LWFPRSCDNJSQSF-UHFFFAOYSA-N 1 2 438.531 0.331 50 0 ICAALO NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4C3)CC2)o1 ZINC000040153501 569493617 /nfs/dbraw/zinc/49/36/17/569493617.db2.gz LWFPRSCDNJSQSF-UHFFFAOYSA-N 1 2 438.531 0.331 50 0 ICAALO Cc1cnn(-c2ccc(C(=O)N3CCN(S(=O)(=O)N4CC[NH+](C)CC4)CC3)cc2)c1 ZINC000040154029 569493694 /nfs/dbraw/zinc/49/36/94/569493694.db2.gz ADDFKLNGAZINPO-UHFFFAOYSA-N 1 2 432.550 0.431 50 0 ICAALO C[C@H](SCc1ccccc1)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000040154030 569493696 /nfs/dbraw/zinc/49/36/96/569493696.db2.gz VKKHUUNHHDPCQO-KRWDZBQOSA-N 1 2 426.608 0.945 50 0 ICAALO C[C@@H](SCc1ccccc1)C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000040154031 569493661 /nfs/dbraw/zinc/49/36/61/569493661.db2.gz VKKHUUNHHDPCQO-QGZVFWFLSA-N 1 2 426.608 0.945 50 0 ICAALO COc1ccc(S[C@@H](C)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000040154034 569493673 /nfs/dbraw/zinc/49/36/73/569493673.db2.gz KDBFKHWQUOWYEZ-INIZCTEOSA-N 1 2 442.607 0.812 50 0 ICAALO COc1ccc(S[C@H](C)C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000040154035 569493714 /nfs/dbraw/zinc/49/37/14/569493714.db2.gz KDBFKHWQUOWYEZ-MRXNPFEDSA-N 1 2 442.607 0.812 50 0 ICAALO COc1c2c(c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000040312476 569498878 /nfs/dbraw/zinc/49/88/78/569498878.db2.gz PTPXCJOTTWUOCX-UHFFFAOYSA-N 1 2 447.517 0.713 50 0 biogenic ICAALO COc1c2c(c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c3c1C[N@H+](C)CC3)OCO2 ZINC000040312476 569498877 /nfs/dbraw/zinc/49/88/77/569498877.db2.gz PTPXCJOTTWUOCX-UHFFFAOYSA-N 1 2 447.517 0.713 50 0 biogenic ICAALO CCOC(=O)N1CCN(S(=O)(=O)c2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)CC1 ZINC000040313177 569498917 /nfs/dbraw/zinc/49/89/17/569498917.db2.gz VZYUOARMXKHNBI-UHFFFAOYSA-N 1 2 441.506 0.875 50 0 biogenic ICAALO CCOC(=O)N1CCN(S(=O)(=O)c2c3c(c(OC)c4c2CC[N@H+](C)C4)OCO3)CC1 ZINC000040313177 569498916 /nfs/dbraw/zinc/49/89/16/569498916.db2.gz VZYUOARMXKHNBI-UHFFFAOYSA-N 1 2 441.506 0.875 50 0 biogenic ICAALO COc1c2c(c(S(=O)(=O)NCCC[NH+]3CCOCC3)c3c1CN(C)CC3)OCO2 ZINC000040313236 569498948 /nfs/dbraw/zinc/49/89/48/569498948.db2.gz AQDOKLOKHFEXRX-UHFFFAOYSA-N 1 2 427.523 0.412 50 0 biogenic ICAALO CS(=O)(=O)N1CCC(C(=O)N2CC[NH+](CCNC(=O)c3ccsc3)CC2)CC1 ZINC000042383089 525160443 /nfs/dbraw/zinc/16/04/43/525160443.db2.gz MGQCJGHALVPJKM-UHFFFAOYSA-N 1 2 428.580 0.294 50 0 ICAALO CCn1c(=O)c(-c2noc(C(=O)N3CC[NH+](C)CC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946264 557550823 /nfs/dbraw/zinc/55/08/23/557550823.db2.gz QJSNFJFHGMHUJQ-UHFFFAOYSA-N 1 2 425.449 0.160 50 0 ICAALO CCn1c(=O)c(-c2noc(C(=O)N3CC[NH+](CC)CC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946320 557550781 /nfs/dbraw/zinc/55/07/81/557550781.db2.gz LZBBFSSOFMHQJO-UHFFFAOYSA-N 1 2 439.476 0.550 50 0 ICAALO CC[NH+]1CCN(C(=O)c2nc(-c3nn(-c4ccc(C)cc4)c(=O)n(C)c3=O)no2)CC1 ZINC000045946621 557551056 /nfs/dbraw/zinc/55/10/56/557551056.db2.gz MIBHVQCKTIZRRP-UHFFFAOYSA-N 1 2 425.449 0.067 50 0 ICAALO C[C@H](NC(=O)CC[NH+]1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)c1ccccc1 ZINC000048236945 557047602 /nfs/dbraw/zinc/04/76/02/557047602.db2.gz LFVQLALAWAPTHB-HNNXBMFYSA-N 1 2 434.518 0.952 50 0 ICAALO C[C@@H](NC(=O)CC[NH+]1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)c1ccccc1 ZINC000048236947 557047577 /nfs/dbraw/zinc/04/75/77/557047577.db2.gz LFVQLALAWAPTHB-OAHLLOKOSA-N 1 2 434.518 0.952 50 0 ICAALO CCc1c(C(=O)NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)cnn1-c1ccc(OC)nn1 ZINC000048265491 557050881 /nfs/dbraw/zinc/05/08/81/557050881.db2.gz WERIYIWPVODPOZ-QAPCUYQASA-N 1 2 430.509 0.700 50 0 ICAALO CCc1c(C(=O)NC[C@H]([C@@H]2CCOC2)[NH+]2CCOCC2)cnn1-c1ccc(OC)nn1 ZINC000048265493 557050841 /nfs/dbraw/zinc/05/08/41/557050841.db2.gz WERIYIWPVODPOZ-CRAIPNDOSA-N 1 2 430.509 0.700 50 0 ICAALO CCc1c(C(=O)NC[C@@H]([C@H]2CCOC2)[NH+]2CCOCC2)cnn1-c1ccc(OC)nn1 ZINC000048265495 557050894 /nfs/dbraw/zinc/05/08/94/557050894.db2.gz WERIYIWPVODPOZ-YJBOKZPZSA-N 1 2 430.509 0.700 50 0 ICAALO CCc1c(C(=O)NC[C@H]([C@H]2CCOC2)[NH+]2CCOCC2)cnn1-c1ccc(OC)nn1 ZINC000048265497 557050805 /nfs/dbraw/zinc/05/08/05/557050805.db2.gz WERIYIWPVODPOZ-MAUKXSAKSA-N 1 2 430.509 0.700 50 0 ICAALO Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000048265670 557050920 /nfs/dbraw/zinc/05/09/20/557050920.db2.gz XIBYMTHNFHBAHI-UHFFFAOYSA-N 1 2 437.504 0.926 50 0 ICAALO Cn1c2ncn(CCC(=O)NCc3ccc(N4CCCCCC4)[nH+]c3)c2c(=O)n(C)c1=O ZINC000048279580 527125538 /nfs/dbraw/zinc/12/55/38/527125538.db2.gz MUDZNWQKCXDZBJ-UHFFFAOYSA-N 1 2 439.520 0.916 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)CCOc3ccc(Cl)cc3)CC2)CC1 ZINC000048287184 557052815 /nfs/dbraw/zinc/05/28/15/557052815.db2.gz VXDJVBYDQYWMPU-UHFFFAOYSA-N 1 2 430.958 0.745 50 0 ICAALO Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)N1CCC[N@H+](CC(=O)NC(C)C)CC1 ZINC000048291026 557055706 /nfs/dbraw/zinc/05/57/06/557055706.db2.gz GKLXNJIYJIOPGW-IBGZPJMESA-N 1 2 431.516 0.963 50 0 ICAALO Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)N1CCC[N@@H+](CC(=O)NC(C)C)CC1 ZINC000048291026 557055701 /nfs/dbraw/zinc/05/57/01/557055701.db2.gz GKLXNJIYJIOPGW-IBGZPJMESA-N 1 2 431.516 0.963 50 0 ICAALO Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)N1CCC[N@H+](CC(=O)NC(C)C)CC1 ZINC000048291027 557055807 /nfs/dbraw/zinc/05/58/07/557055807.db2.gz GKLXNJIYJIOPGW-LJQANCHMSA-N 1 2 431.516 0.963 50 0 ICAALO Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)N1CCC[N@@H+](CC(=O)NC(C)C)CC1 ZINC000048291027 557055803 /nfs/dbraw/zinc/05/58/03/557055803.db2.gz GKLXNJIYJIOPGW-LJQANCHMSA-N 1 2 431.516 0.963 50 0 ICAALO COc1cccc(C[C@@H](C(=O)N2CCC[N@@H+](CC(=O)NC(C)C)CC2)n2nnnc2C)c1 ZINC000048291033 557055622 /nfs/dbraw/zinc/05/56/22/557055622.db2.gz NESCEGAMYCYRNP-FQEVSTJZSA-N 1 2 443.552 0.833 50 0 ICAALO COc1cccc(C[C@@H](C(=O)N2CCC[N@H+](CC(=O)NC(C)C)CC2)n2nnnc2C)c1 ZINC000048291033 557055615 /nfs/dbraw/zinc/05/56/15/557055615.db2.gz NESCEGAMYCYRNP-FQEVSTJZSA-N 1 2 443.552 0.833 50 0 ICAALO COc1cccc(C[C@H](C(=O)N2CCC[N@@H+](CC(=O)NC(C)C)CC2)n2nnnc2C)c1 ZINC000048291034 557055646 /nfs/dbraw/zinc/05/56/46/557055646.db2.gz NESCEGAMYCYRNP-HXUWFJFHSA-N 1 2 443.552 0.833 50 0 ICAALO COc1cccc(C[C@H](C(=O)N2CCC[N@H+](CC(=O)NC(C)C)CC2)n2nnnc2C)c1 ZINC000048291034 557055641 /nfs/dbraw/zinc/05/56/41/557055641.db2.gz NESCEGAMYCYRNP-HXUWFJFHSA-N 1 2 443.552 0.833 50 0 ICAALO COc1cccc(C[C@@H](C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)n2nnnc2C)c1 ZINC000048291068 557055660 /nfs/dbraw/zinc/05/56/60/557055660.db2.gz SCZFTXPJPDPKQN-IBGZPJMESA-N 1 2 429.525 0.396 50 0 ICAALO COc1cccc(C[C@@H](C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)n2nnnc2C)c1 ZINC000048291068 557055654 /nfs/dbraw/zinc/05/56/54/557055654.db2.gz SCZFTXPJPDPKQN-IBGZPJMESA-N 1 2 429.525 0.396 50 0 ICAALO COc1cccc(C[C@H](C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)n2nnnc2C)c1 ZINC000048291069 557055838 /nfs/dbraw/zinc/05/58/38/557055838.db2.gz SCZFTXPJPDPKQN-LJQANCHMSA-N 1 2 429.525 0.396 50 0 ICAALO COc1cccc(C[C@H](C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)n2nnnc2C)c1 ZINC000048291069 557055837 /nfs/dbraw/zinc/05/58/37/557055837.db2.gz SCZFTXPJPDPKQN-LJQANCHMSA-N 1 2 429.525 0.396 50 0 ICAALO O=C(CCn1cc[nH+]c1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 ZINC000048331420 557069046 /nfs/dbraw/zinc/06/90/46/557069046.db2.gz UOYCGZVEOQSPOF-UHFFFAOYSA-N 1 2 434.522 0.038 50 0 ICAALO CCCc1c(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)[nH]c(C)c1C(C)=O ZINC000048332242 557069836 /nfs/dbraw/zinc/06/98/36/557069836.db2.gz FPFCJRPDWPMUCL-UHFFFAOYSA-N 1 2 439.582 0.728 50 0 ICAALO CC[C@@]1(C)NC(=O)N(NC(=O)C[NH+]2CCC(NC(=O)CCc3ccccc3)CC2)C1=O ZINC000048366883 557075167 /nfs/dbraw/zinc/07/51/67/557075167.db2.gz HMTJBHVKRYUQPC-JOCHJYFZSA-N 1 2 429.521 0.952 50 0 ICAALO CC[C@]1(C)NC(=O)N(NC(=O)C[NH+]2CCC(NC(=O)CCc3ccccc3)CC2)C1=O ZINC000048366885 557075354 /nfs/dbraw/zinc/07/53/54/557075354.db2.gz HMTJBHVKRYUQPC-QFIPXVFZSA-N 1 2 429.521 0.952 50 0 ICAALO CCOC(=O)N1CCN(C(=O)C[NH+]2CCN(Cc3nc4ccccc4n3C)CC2)CC1 ZINC000049372146 557094723 /nfs/dbraw/zinc/09/47/23/557094723.db2.gz IUUKUBHOYDRXKW-UHFFFAOYSA-N 1 2 428.537 0.992 50 0 ICAALO O=C(COc1ccccc1)N1CC[NH+](CCNC(=O)c2nc3ccccc3c(=O)[nH]2)CC1 ZINC000049549423 556706538 /nfs/dbraw/zinc/70/65/38/556706538.db2.gz QDSOIRVKEBNRBI-UHFFFAOYSA-N 1 2 435.484 0.876 50 0 ICAALO Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[N@H+](Cc3ccc4c(c3)OCO4)CCN21 ZINC000049748043 557118859 /nfs/dbraw/zinc/11/88/59/557118859.db2.gz GQJWNAZQILDHOO-IBGZPJMESA-N 1 2 449.467 0.597 50 0 ICAALO Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[N@@H+](Cc3ccc4c(c3)OCO4)CCN21 ZINC000049748043 557118856 /nfs/dbraw/zinc/11/88/56/557118856.db2.gz GQJWNAZQILDHOO-IBGZPJMESA-N 1 2 449.467 0.597 50 0 ICAALO Cn1c2[nH]c(N3CC[NH+](CCOC(=O)Nc4ccccc4)CC3)nc2c(=O)n(C)c1=O ZINC000054263486 556729469 /nfs/dbraw/zinc/72/94/69/556729469.db2.gz BYOUMSSEFQMJIM-UHFFFAOYSA-N 1 2 427.465 0.331 50 0 ICAALO COCCNC(=O)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000056896196 563142692 /nfs/dbraw/zinc/14/26/92/563142692.db2.gz NWZJHDBJTZVFAI-FQEVSTJZSA-N 1 2 441.532 0.832 50 0 ICAALO COCCNC(=O)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000056896197 563142719 /nfs/dbraw/zinc/14/27/19/563142719.db2.gz NWZJHDBJTZVFAI-HXUWFJFHSA-N 1 2 441.532 0.832 50 0 ICAALO COC(CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)OC ZINC000056945215 569427911 /nfs/dbraw/zinc/42/79/11/569427911.db2.gz OZAHVSKANZJOKI-SFHVURJKSA-N 1 2 430.505 0.994 50 0 ICAALO COC(CNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)OC ZINC000056945216 569427937 /nfs/dbraw/zinc/42/79/37/569427937.db2.gz OZAHVSKANZJOKI-GOSISDBHSA-N 1 2 430.505 0.994 50 0 ICAALO CCOCCn1c(N2CC[NH+](Cc3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952908 569428653 /nfs/dbraw/zinc/42/86/53/569428653.db2.gz WNWCDUJFQHSWOE-UHFFFAOYSA-N 1 2 430.484 0.921 50 0 ICAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000057392089 569433335 /nfs/dbraw/zinc/43/33/35/569433335.db2.gz SKOMIZQEKLKWDX-UHFFFAOYSA-N 1 2 430.534 0.132 50 0 ICAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)C1 ZINC000057449190 569435138 /nfs/dbraw/zinc/43/51/38/569435138.db2.gz YHYZDUHKPNWJIV-MRXNPFEDSA-N 1 2 428.489 0.635 50 0 ICAALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)C1 ZINC000057449190 569435137 /nfs/dbraw/zinc/43/51/37/569435137.db2.gz YHYZDUHKPNWJIV-MRXNPFEDSA-N 1 2 428.489 0.635 50 0 ICAALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)C1 ZINC000057449191 569435171 /nfs/dbraw/zinc/43/51/71/569435171.db2.gz YHYZDUHKPNWJIV-INIZCTEOSA-N 1 2 428.489 0.635 50 0 ICAALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)C1 ZINC000057449191 569435170 /nfs/dbraw/zinc/43/51/70/569435170.db2.gz YHYZDUHKPNWJIV-INIZCTEOSA-N 1 2 428.489 0.635 50 0 ICAALO CN(C)c1ccc(NC(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cn1 ZINC000057992814 556751135 /nfs/dbraw/zinc/75/11/35/556751135.db2.gz JXQMGWRYABVRBY-UHFFFAOYSA-N 1 2 433.538 0.816 50 0 ICAALO CCc1c(C(=O)N2CCC[N@@H+](CC(=O)NC(C)C)CC2)cnn1-c1ccc(OC)nn1 ZINC000058055355 556755637 /nfs/dbraw/zinc/75/56/37/556755637.db2.gz TXFBRHOBMKHNOG-UHFFFAOYSA-N 1 2 429.525 0.906 50 0 ICAALO CCc1c(C(=O)N2CCC[N@H+](CC(=O)NC(C)C)CC2)cnn1-c1ccc(OC)nn1 ZINC000058055355 556755633 /nfs/dbraw/zinc/75/56/33/556755633.db2.gz TXFBRHOBMKHNOG-UHFFFAOYSA-N 1 2 429.525 0.906 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)Nc3ccn(Cc4ccccc4)n3)CC2)CC1 ZINC000058112220 556759007 /nfs/dbraw/zinc/75/90/07/556759007.db2.gz QLSLIFWILQMRKS-UHFFFAOYSA-N 1 2 447.565 0.573 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(F)cc3F)CC2)CC1 ZINC000058138558 556760878 /nfs/dbraw/zinc/76/08/78/556760878.db2.gz NRRTWEJCWNJXGQ-UHFFFAOYSA-N 1 2 444.504 0.564 50 0 ICAALO COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c(C)c1 ZINC000058217147 556772505 /nfs/dbraw/zinc/77/25/05/556772505.db2.gz HJMDRYADKKZVEH-UHFFFAOYSA-N 1 2 439.538 0.423 50 0 ICAALO Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)NC[C@@H](c3ccccc3Cl)[NH+](C)C)cnc21 ZINC000058305133 556778696 /nfs/dbraw/zinc/77/86/96/556778696.db2.gz YLRWNYDETPMJSD-HNNXBMFYSA-N 1 2 437.909 0.856 50 0 ICAALO Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)NC[C@H](c3ccccc3Cl)[NH+](C)C)cnc21 ZINC000058305134 556778790 /nfs/dbraw/zinc/77/87/90/556778790.db2.gz YLRWNYDETPMJSD-OAHLLOKOSA-N 1 2 437.909 0.856 50 0 ICAALO Cc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCC2)cc1C ZINC000058313022 556780145 /nfs/dbraw/zinc/78/01/45/556780145.db2.gz BBOHCUFXBOSMJK-MSOLQXFVSA-N 1 2 443.591 0.349 50 0 ICAALO Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCC2)cc1C ZINC000058313026 556780114 /nfs/dbraw/zinc/78/01/14/556780114.db2.gz BBOHCUFXBOSMJK-ROUUACIJSA-N 1 2 443.591 0.349 50 0 ICAALO Cc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCC2)cc1C ZINC000058313028 556780084 /nfs/dbraw/zinc/78/00/84/556780084.db2.gz BBOHCUFXBOSMJK-QZTJIDSGSA-N 1 2 443.591 0.349 50 0 ICAALO Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2[NH+]2CCCC2)cc1C ZINC000058313030 556780092 /nfs/dbraw/zinc/78/00/92/556780092.db2.gz BBOHCUFXBOSMJK-ZWKOTPCHSA-N 1 2 443.591 0.349 50 0 ICAALO COC(=O)c1ccc(C)c(NC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000058366987 556783139 /nfs/dbraw/zinc/78/31/39/556783139.db2.gz XXYPAKNTUIZWGD-UHFFFAOYSA-N 1 2 439.538 0.423 50 0 ICAALO Cn1c2[nH]c(N3CC[NH+](CCOC(=O)c4ccc(Cl)cc4)CC3)nc2c(=O)n(C)c1=O ZINC000059266700 568788752 /nfs/dbraw/zinc/78/87/52/568788752.db2.gz VNTRCMWSBLFCTE-UHFFFAOYSA-N 1 2 446.895 0.593 50 0 ICAALO Cn1c2[nH]c(N3CC[NH+](CCOC(=O)c4cccc(Cl)c4)CC3)nc2c(=O)n(C)c1=O ZINC000059266702 568788709 /nfs/dbraw/zinc/78/87/09/568788709.db2.gz SBVJTGQYHVCAQI-UHFFFAOYSA-N 1 2 446.895 0.593 50 0 ICAALO CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)cc1 ZINC000062012577 556765867 /nfs/dbraw/zinc/76/58/67/556765867.db2.gz HAUGWIRTQFRBIO-UHFFFAOYSA-N 1 2 441.517 0.875 50 0 ICAALO NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN(c3ccc(-n4cc[nH+]c4)nn3)C2)cc1 ZINC000062022890 556766310 /nfs/dbraw/zinc/76/63/10/556766310.db2.gz MZIQDHZLTHZOLS-MRXNPFEDSA-N 1 2 441.517 0.843 50 0 ICAALO NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(c3ccc(-n4cc[nH+]c4)nn3)C2)cc1 ZINC000062022891 556766185 /nfs/dbraw/zinc/76/61/85/556766185.db2.gz MZIQDHZLTHZOLS-INIZCTEOSA-N 1 2 441.517 0.843 50 0 ICAALO Cc1cc(C(=O)NC2CC[NH+](CC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)on1 ZINC000062580265 556836034 /nfs/dbraw/zinc/83/60/34/556836034.db2.gz RLZXYVUIJHLXGH-UHFFFAOYSA-N 1 2 446.508 0.709 50 0 ICAALO CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CC[NH+](CC)CC4)cc32)no1 ZINC000064450695 568928821 /nfs/dbraw/zinc/92/88/21/568928821.db2.gz IBGMUOQTQNXIOZ-UHFFFAOYSA-N 1 2 435.506 0.884 50 0 ICAALO O=C(c1cc(=O)nc2sc(N3CCOCC3)nn21)N1CC[NH+](Cc2ccccc2)CC1 ZINC000064836478 568969423 /nfs/dbraw/zinc/96/94/23/568969423.db2.gz JRXPOHGEKHGADW-UHFFFAOYSA-N 1 2 440.529 0.946 50 0 ICAALO Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)N4CC[NH+](C)CC4)c(Cl)cc32)no1 ZINC000065022419 569088889 /nfs/dbraw/zinc/08/88/89/569088889.db2.gz XWSXBNRPLGOBIE-UHFFFAOYSA-N 1 2 441.897 0.893 50 0 ICAALO CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N4CC[NH+](C)CC4)c(C)cc32)no1 ZINC000065022680 569088973 /nfs/dbraw/zinc/08/89/73/569088973.db2.gz SVVBCLLYYBHOBB-UHFFFAOYSA-N 1 2 435.506 0.802 50 0 ICAALO Cn1c2c(ccn2CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=O)n(C)c1=O ZINC000065030941 569091377 /nfs/dbraw/zinc/09/13/77/569091377.db2.gz HCJJYMMLBBWUEH-UHFFFAOYSA-N 1 2 439.472 0.112 50 0 ICAALO O=C(NCCC[NH+]1CCOCC1)c1nc(CCS(=O)(=O)c2ccc(F)cc2)no1 ZINC000065117511 569107619 /nfs/dbraw/zinc/10/76/19/569107619.db2.gz DFECNQGTCVHVPJ-UHFFFAOYSA-N 1 2 426.470 0.677 50 0 ICAALO COc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCC[NH+]3CCOCC3)n2)cc1 ZINC000065117623 569108057 /nfs/dbraw/zinc/10/80/57/569108057.db2.gz SETFTOOTLLAKOG-UHFFFAOYSA-N 1 2 438.506 0.547 50 0 ICAALO O=C(c1cn(-c2cc(N3CCSCC3)[nH+]cn2)cn1)N1CCN(c2ncccn2)CC1 ZINC000065240016 569120755 /nfs/dbraw/zinc/12/07/55/569120755.db2.gz DAIMPVOBFZYCCG-UHFFFAOYSA-N 1 2 437.533 0.968 50 0 ICAALO COc1nccc(N2CCC(CC(=O)N3CC[NH+](CC(=O)N4CCCC4)CC3)CC2)n1 ZINC000065281986 569130102 /nfs/dbraw/zinc/13/01/02/569130102.db2.gz VJPJNQPUQRUASZ-UHFFFAOYSA-N 1 2 430.553 0.858 50 0 ICAALO COc1ccc(N2Cc3nc(=O)n(CC(=O)N4CCN(c5cccc[nH+]5)CC4)n3C2=O)cc1 ZINC000066091397 569205773 /nfs/dbraw/zinc/20/57/73/569205773.db2.gz BCTIIMBXYOFNFA-UHFFFAOYSA-N 1 2 449.471 0.786 50 0 ICAALO CCOc1cc([C@H]2NC(=O)NC(C[NH+]3CCC(C(N)=O)CC3)=C2C(=O)OC)ccc1O ZINC000067285643 569466927 /nfs/dbraw/zinc/46/69/27/569466927.db2.gz AHVRTYNVPGIPRD-GOSISDBHSA-N 1 2 432.477 0.769 50 0 ICAALO CCOc1cc([C@@H]2NC(=O)NC(C[NH+]3CCC(C(N)=O)CC3)=C2C(=O)OC)ccc1O ZINC000067285647 569466985 /nfs/dbraw/zinc/46/69/85/569466985.db2.gz AHVRTYNVPGIPRD-SFHVURJKSA-N 1 2 432.477 0.769 50 0 ICAALO CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)CC1 ZINC000067622455 556844964 /nfs/dbraw/zinc/84/49/64/556844964.db2.gz ZVTUFYAMGORRSI-UHFFFAOYSA-N 1 2 438.550 0.678 50 0 ICAALO COc1ccc([C@]2(C)NC(=O)N(NC(=O)C[NH+]3CCC(C4OCCO4)CC3)C2=O)cc1 ZINC000069207154 569497046 /nfs/dbraw/zinc/49/70/46/569497046.db2.gz UULNAPXGKGIOCR-NRFANRHFSA-N 1 2 432.477 0.578 50 0 ICAALO COc1ccc([C@@]2(C)NC(=O)N(NC(=O)C[NH+]3CCC(C4OCCO4)CC3)C2=O)cc1 ZINC000069207157 569497034 /nfs/dbraw/zinc/49/70/34/569497034.db2.gz UULNAPXGKGIOCR-OAQYLSRUSA-N 1 2 432.477 0.578 50 0 ICAALO Cn1ncc2c1ncn(CC(=O)NCc1cccc(OCC[NH+]3CCOCC3)c1)c2=O ZINC000069925495 569523971 /nfs/dbraw/zinc/52/39/71/569523971.db2.gz CZAYYUIEOXCDBV-UHFFFAOYSA-N 1 2 426.477 0.157 50 0 ICAALO O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(-n3cc[nH+]c3)nn2)CC1 ZINC000070641108 569549070 /nfs/dbraw/zinc/54/90/70/569549070.db2.gz HVDKEUJVWOZSAX-UHFFFAOYSA-N 1 2 428.474 0.944 50 0 ICAALO C[NH+]1CCN(C(=O)CN2CC[NH+](C[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)[O-])CC2)CC1 ZINC000071281386 569573695 /nfs/dbraw/zinc/57/36/95/569573695.db2.gz IIODAUIXIKPWLY-QGZVFWFLSA-N 1 2 449.527 0.247 50 0 ICAALO C[NH+]1CCN(C(=O)CN2CC[NH+](C[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)[O-])CC2)CC1 ZINC000071281388 569573654 /nfs/dbraw/zinc/57/36/54/569573654.db2.gz IIODAUIXIKPWLY-KRWDZBQOSA-N 1 2 449.527 0.247 50 0 ICAALO O=C(CNC(=O)c1ccc(Br)o1)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000071892618 555887440 /nfs/dbraw/zinc/88/74/40/555887440.db2.gz RDSIHMZOADHWBR-NEPJUHHUSA-N 1 2 448.339 0.540 50 0 ICAALO O=C(CNC(=O)c1ccc(Br)o1)N[C@H]1CS(=O)(=O)C[C@@H]1[NH+]1CCCCC1 ZINC000071892619 555887351 /nfs/dbraw/zinc/88/73/51/555887351.db2.gz RDSIHMZOADHWBR-RYUDHWBXSA-N 1 2 448.339 0.540 50 0 ICAALO O=C(CNC(=O)c1ccc(Br)o1)N[C@@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000071892621 555887423 /nfs/dbraw/zinc/88/74/23/555887423.db2.gz RDSIHMZOADHWBR-VXGBXAGGSA-N 1 2 448.339 0.540 50 0 ICAALO O=C(CNC(=O)c1ccc(Br)o1)N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000071892622 555887458 /nfs/dbraw/zinc/88/74/58/555887458.db2.gz RDSIHMZOADHWBR-NWDGAFQWSA-N 1 2 448.339 0.540 50 0 ICAALO Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000072270552 557262519 /nfs/dbraw/zinc/26/25/19/557262519.db2.gz DAJYRWIPDUOWKR-UHFFFAOYSA-N 1 2 438.532 0.840 50 0 ICAALO Cn1cnc(S(=O)(=O)NC2CC[NH+]([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)c1 ZINC000072277689 556458060 /nfs/dbraw/zinc/45/80/60/556458060.db2.gz HKRJSVGSXKRKCF-QGZVFWFLSA-N 1 2 431.518 0.491 50 0 ICAALO CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1NC(=O)C[N@@H+](C)C[C@H](O)COC ZINC000072296490 556521881 /nfs/dbraw/zinc/52/18/81/556521881.db2.gz PDZLBBQYXQSCGL-ZDUSSCGKSA-N 1 2 446.522 0.914 50 0 ICAALO CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1NC(=O)C[N@H+](C)C[C@H](O)COC ZINC000072296490 556521877 /nfs/dbraw/zinc/52/18/77/556521877.db2.gz PDZLBBQYXQSCGL-ZDUSSCGKSA-N 1 2 446.522 0.914 50 0 ICAALO CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1NC(=O)C[N@@H+](C)C[C@@H](O)COC ZINC000072296491 556522275 /nfs/dbraw/zinc/52/22/75/556522275.db2.gz PDZLBBQYXQSCGL-CYBMUJFWSA-N 1 2 446.522 0.914 50 0 ICAALO CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1NC(=O)C[N@H+](C)C[C@@H](O)COC ZINC000072296491 556522271 /nfs/dbraw/zinc/52/22/71/556522271.db2.gz PDZLBBQYXQSCGL-CYBMUJFWSA-N 1 2 446.522 0.914 50 0 ICAALO CC(=O)N1CC[NH+](CCNC(=O)C2(NC(=O)c3[nH]nc4ccccc43)CCCC2)CC1 ZINC000072301488 556525781 /nfs/dbraw/zinc/52/57/81/556525781.db2.gz OCTIXVLXEPTWHM-UHFFFAOYSA-N 1 2 426.521 0.886 50 0 ICAALO C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000072308112 556563964 /nfs/dbraw/zinc/56/39/64/556563964.db2.gz GLIIYJPJPQNZJB-RYUDHWBXSA-N 1 2 427.427 0.870 50 0 ICAALO C[C@H](C(N)=O)[NH+]1CCN([C@@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)CC1 ZINC000072308113 556563914 /nfs/dbraw/zinc/56/39/14/556563914.db2.gz GLIIYJPJPQNZJB-NEPJUHHUSA-N 1 2 427.427 0.870 50 0 ICAALO C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000072308114 556564026 /nfs/dbraw/zinc/56/40/26/556564026.db2.gz GLIIYJPJPQNZJB-NWDGAFQWSA-N 1 2 427.427 0.870 50 0 ICAALO C[C@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CC[NH+]([C@H](C)C(N)=O)CC1 ZINC000072308115 556564012 /nfs/dbraw/zinc/56/40/12/556564012.db2.gz GLIIYJPJPQNZJB-VXGBXAGGSA-N 1 2 427.427 0.870 50 0 ICAALO CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)C[N@H+](C)Cc3cnccn3)CC2)c1 ZINC000072308263 556565990 /nfs/dbraw/zinc/56/59/90/556565990.db2.gz DBGALDSTAKUBFF-UHFFFAOYSA-N 1 2 431.518 0.644 50 0 ICAALO CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)C[N@@H+](C)Cc3cnccn3)CC2)c1 ZINC000072308263 556565988 /nfs/dbraw/zinc/56/59/88/556565988.db2.gz DBGALDSTAKUBFF-UHFFFAOYSA-N 1 2 431.518 0.644 50 0 ICAALO Cc1nn(C)c(=O)c(-c2nc(CN3CC[NH+](CC(=O)N4CCOCC4)CC3)cs2)c1C ZINC000072309050 556569102 /nfs/dbraw/zinc/56/91/02/556569102.db2.gz WJALEDPWASBVOE-UHFFFAOYSA-N 1 2 446.577 0.497 50 0 ICAALO C[C@@]1(c2ccc(C(=O)N3CCC[N@@H+](CC(=O)N4CCCC4)CC3)cc2)NC(=O)NC1=O ZINC000072311852 556591493 /nfs/dbraw/zinc/59/14/93/556591493.db2.gz HGNABYAJRSWGEH-QFIPXVFZSA-N 1 2 427.505 0.512 50 0 ICAALO C[C@@]1(c2ccc(C(=O)N3CCC[N@H+](CC(=O)N4CCCC4)CC3)cc2)NC(=O)NC1=O ZINC000072311852 556591492 /nfs/dbraw/zinc/59/14/92/556591492.db2.gz HGNABYAJRSWGEH-QFIPXVFZSA-N 1 2 427.505 0.512 50 0 ICAALO C[C@]1(c2ccc(C(=O)N3CCC[N@@H+](CC(=O)N4CCCC4)CC3)cc2)NC(=O)NC1=O ZINC000072311853 556591479 /nfs/dbraw/zinc/59/14/79/556591479.db2.gz HGNABYAJRSWGEH-JOCHJYFZSA-N 1 2 427.505 0.512 50 0 ICAALO C[C@]1(c2ccc(C(=O)N3CCC[N@H+](CC(=O)N4CCCC4)CC3)cc2)NC(=O)NC1=O ZINC000072311853 556591477 /nfs/dbraw/zinc/59/14/77/556591477.db2.gz HGNABYAJRSWGEH-JOCHJYFZSA-N 1 2 427.505 0.512 50 0 ICAALO C[C@@H]1C[NH+]=C(N2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)S1 ZINC000072312023 556596551 /nfs/dbraw/zinc/59/65/51/556596551.db2.gz MENVUDICQQXELJ-CQSZACIVSA-N 1 2 425.580 0.102 50 0 ICAALO C[C@H]1C[NH+]=C(N2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)S1 ZINC000072312024 556596527 /nfs/dbraw/zinc/59/65/27/556596527.db2.gz MENVUDICQQXELJ-AWEZNQCLSA-N 1 2 425.580 0.102 50 0 ICAALO O=C(C[N@H+]1CCC[C@H](c2nnc[nH]2)C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000072313889 556694496 /nfs/dbraw/zinc/69/44/96/556694496.db2.gz ZDLNXOGEMCVHKB-HNNXBMFYSA-N 1 2 434.522 0.644 50 0 ICAALO O=C(C[N@@H+]1CCC[C@H](c2nnc[nH]2)C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000072313889 556694494 /nfs/dbraw/zinc/69/44/94/556694494.db2.gz ZDLNXOGEMCVHKB-HNNXBMFYSA-N 1 2 434.522 0.644 50 0 ICAALO O=C(C[N@H+]1CCC[C@@H](c2nnc[nH]2)C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000072313890 556694424 /nfs/dbraw/zinc/69/44/24/556694424.db2.gz ZDLNXOGEMCVHKB-OAHLLOKOSA-N 1 2 434.522 0.644 50 0 ICAALO O=C(C[N@@H+]1CCC[C@@H](c2nnc[nH]2)C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000072313890 556694422 /nfs/dbraw/zinc/69/44/22/556694422.db2.gz ZDLNXOGEMCVHKB-OAHLLOKOSA-N 1 2 434.522 0.644 50 0 ICAALO Cc1cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)nc[nH+]1 ZINC000077200574 569586419 /nfs/dbraw/zinc/58/64/19/569586419.db2.gz RVDPCEOJTUWTGA-UHFFFAOYSA-N 1 2 431.518 0.768 50 0 ICAALO NC(=O)NC(=O)OCCC[NH+]1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000078724192 556735321 /nfs/dbraw/zinc/73/53/21/556735321.db2.gz SFIHBSYVVRCFAN-UHFFFAOYSA-N 1 2 449.327 0.950 50 0 ICAALO COCCN(C)S(=O)(=O)NC1CC[NH+]([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 ZINC000078806228 569319196 /nfs/dbraw/zinc/31/91/96/569319196.db2.gz LOSHNEAYVBTYBQ-GOSISDBHSA-N 1 2 438.550 0.191 50 0 ICAALO O=C(C[N@@H+](CCO)CCN1CCOCC1)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000079014729 569321981 /nfs/dbraw/zinc/32/19/81/569321981.db2.gz CNFCPPQZJHPDEQ-QGZVFWFLSA-N 1 2 444.454 0.919 50 0 ICAALO O=C(C[N@H+](CCO)CCN1CCOCC1)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F ZINC000079014729 569321980 /nfs/dbraw/zinc/32/19/80/569321980.db2.gz CNFCPPQZJHPDEQ-QGZVFWFLSA-N 1 2 444.454 0.919 50 0 ICAALO O=C(C[N@@H+](CCO)CCN1CCOCC1)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000079014733 569321976 /nfs/dbraw/zinc/32/19/76/569321976.db2.gz CNFCPPQZJHPDEQ-KRWDZBQOSA-N 1 2 444.454 0.919 50 0 ICAALO O=C(C[N@H+](CCO)CCN1CCOCC1)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F ZINC000079014733 569321975 /nfs/dbraw/zinc/32/19/75/569321975.db2.gz CNFCPPQZJHPDEQ-KRWDZBQOSA-N 1 2 444.454 0.919 50 0 ICAALO COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CC[NH+](C[C@@H]3CCOC3)CC2)c1 ZINC000079023889 569322667 /nfs/dbraw/zinc/32/26/67/569322667.db2.gz ZHDZOZYDXWXQJQ-AWEZNQCLSA-N 1 2 426.491 0.603 50 0 ICAALO COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CC[NH+](C[C@H]3CCOC3)CC2)c1 ZINC000079023891 569322680 /nfs/dbraw/zinc/32/26/80/569322680.db2.gz ZHDZOZYDXWXQJQ-CQSZACIVSA-N 1 2 426.491 0.603 50 0 ICAALO Cc1cc(N2CCC(NC(=O)CN3CCN(C(=O)OC(C)(C)C)CC3=O)CC2)nc[nH+]1 ZINC000079046330 569323063 /nfs/dbraw/zinc/32/30/63/569323063.db2.gz CVRYKXNXRPOWEG-UHFFFAOYSA-N 1 2 432.525 0.949 50 0 ICAALO C[N@H+]1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000079092391 569325114 /nfs/dbraw/zinc/32/51/14/569325114.db2.gz FPZSAXLYOUSQHQ-OAHLLOKOSA-N 1 2 438.550 0.802 50 0 ICAALO C[N@@H+]1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000079092391 569325112 /nfs/dbraw/zinc/32/51/12/569325112.db2.gz FPZSAXLYOUSQHQ-OAHLLOKOSA-N 1 2 438.550 0.802 50 0 ICAALO C[N@H+]1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000079092394 569325128 /nfs/dbraw/zinc/32/51/28/569325128.db2.gz FPZSAXLYOUSQHQ-HNNXBMFYSA-N 1 2 438.550 0.802 50 0 ICAALO C[N@@H+]1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000079092394 569325126 /nfs/dbraw/zinc/32/51/26/569325126.db2.gz FPZSAXLYOUSQHQ-HNNXBMFYSA-N 1 2 438.550 0.802 50 0 ICAALO CCN(CC)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2cc(Br)cnc2N)CC1 ZINC000079108409 569325924 /nfs/dbraw/zinc/32/59/24/569325924.db2.gz XMTYVXYRRXLWAS-UHFFFAOYSA-N 1 2 448.387 0.991 50 0 ICAALO CCN(CC)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2cc(Br)cnc2N)CC1 ZINC000079108409 569325923 /nfs/dbraw/zinc/32/59/23/569325923.db2.gz XMTYVXYRRXLWAS-UHFFFAOYSA-N 1 2 448.387 0.991 50 0 ICAALO O=c1occ(C[NH+]2CCSCC2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000079473672 569330622 /nfs/dbraw/zinc/33/06/22/569330622.db2.gz YRQCGWWJICXPSA-MRXNPFEDSA-N 1 2 443.591 0.199 50 0 ICAALO O=c1occ(C[NH+]2CCSCC2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000079473676 569330667 /nfs/dbraw/zinc/33/06/67/569330667.db2.gz YRQCGWWJICXPSA-INIZCTEOSA-N 1 2 443.591 0.199 50 0 ICAALO O=c1occ(C[NH+]2CCCCC2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000079481460 569330851 /nfs/dbraw/zinc/33/08/51/569330851.db2.gz WMQUUWCNPXMUGY-QGZVFWFLSA-N 1 2 425.551 0.636 50 0 ICAALO O=c1occ(C[NH+]2CCCCC2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000079481464 569330818 /nfs/dbraw/zinc/33/08/18/569330818.db2.gz WMQUUWCNPXMUGY-KRWDZBQOSA-N 1 2 425.551 0.636 50 0 ICAALO COC(=O)N(C)Cc1ccc(NC(=O)C(=O)Nc2cnn(CC[NH+]3CCOCC3)c2)cc1 ZINC000083862567 568783916 /nfs/dbraw/zinc/78/39/16/568783916.db2.gz VUDRQOJBNUBZQX-UHFFFAOYSA-N 1 2 444.492 0.991 50 0 ICAALO CON(C)S(=O)(=O)c1cccc(C(=O)N2CC[C@H](OCC[NH+]3CCOCC3)C2)c1 ZINC000083867936 568784035 /nfs/dbraw/zinc/78/40/35/568784035.db2.gz RAZUMDXWOXDHGX-KRWDZBQOSA-N 1 2 427.523 0.432 50 0 ICAALO CON(C)S(=O)(=O)c1cccc(C(=O)N2CC[C@@H](OCC[NH+]3CCOCC3)C2)c1 ZINC000083867941 568784170 /nfs/dbraw/zinc/78/41/70/568784170.db2.gz RAZUMDXWOXDHGX-QGZVFWFLSA-N 1 2 427.523 0.432 50 0 ICAALO Cc1noc(C)c1S(=O)(=O)N1CC[NH+](CCC(=O)NC(=O)NC2CCCC2)CC1 ZINC000084025674 556802514 /nfs/dbraw/zinc/80/25/14/556802514.db2.gz JEQMWEQSFKZSSM-UHFFFAOYSA-N 1 2 427.527 0.756 50 0 ICAALO CCOC(=O)CNC(=O)C1CCN(C(=O)[C@@H](c2ccccc2)[NH+]2CCN(C)CC2)CC1 ZINC000084793490 568801574 /nfs/dbraw/zinc/80/15/74/568801574.db2.gz QWBMZADVIAUQAO-OAQYLSRUSA-N 1 2 430.549 0.893 50 0 ICAALO CCOC(=O)CNC(=O)C1CCN(C(=O)[C@H](c2ccccc2)[NH+]2CCN(C)CC2)CC1 ZINC000084793493 568801568 /nfs/dbraw/zinc/80/15/68/568801568.db2.gz QWBMZADVIAUQAO-NRFANRHFSA-N 1 2 430.549 0.893 50 0 ICAALO COC(=O)C[N@@H+](C)CCNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(C)cc1 ZINC000089639073 569160205 /nfs/dbraw/zinc/16/02/05/569160205.db2.gz YJOITINLPQWZMU-INIZCTEOSA-N 1 2 431.580 0.616 50 0 ICAALO COC(=O)C[N@H+](C)CCNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(C)cc1 ZINC000089639073 569160204 /nfs/dbraw/zinc/16/02/04/569160204.db2.gz YJOITINLPQWZMU-INIZCTEOSA-N 1 2 431.580 0.616 50 0 ICAALO COC(=O)C[N@@H+](C)CCNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1 ZINC000089639074 569160226 /nfs/dbraw/zinc/16/02/26/569160226.db2.gz YJOITINLPQWZMU-MRXNPFEDSA-N 1 2 431.580 0.616 50 0 ICAALO COC(=O)C[N@H+](C)CCNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1 ZINC000089639074 569160225 /nfs/dbraw/zinc/16/02/25/569160225.db2.gz YJOITINLPQWZMU-MRXNPFEDSA-N 1 2 431.580 0.616 50 0 ICAALO Cc1cc(C)n(-c2cc(NCCNC(=O)COc3ccc(-n4cccn4)nn3)[nH+]cn2)n1 ZINC000090607715 568890140 /nfs/dbraw/zinc/89/01/40/568890140.db2.gz SISXTTBUSFIMTD-UHFFFAOYSA-N 1 2 434.464 0.862 50 0 ICAALO Cc1[nH+]cn(-c2cc(NCCNC(=O)COc3ccc(-n4cccn4)nn3)ncn2)c1C ZINC000090607745 568890118 /nfs/dbraw/zinc/89/01/18/568890118.db2.gz QWRRSWZDTSBEAB-UHFFFAOYSA-N 1 2 434.464 0.862 50 0 ICAALO CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000095349817 569361815 /nfs/dbraw/zinc/36/18/15/569361815.db2.gz CJMJASJTPVIHEU-QGZVFWFLSA-N 1 2 444.623 0.999 50 0 ICAALO CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000095349818 569361818 /nfs/dbraw/zinc/36/18/18/569361818.db2.gz CJMJASJTPVIHEU-KRWDZBQOSA-N 1 2 444.623 0.999 50 0 ICAALO CN(C)c1nc2ccc(NC(=O)C(=O)Nc3cnn(CC[NH+]4CCOCC4)c3)cc2o1 ZINC000095461431 569369810 /nfs/dbraw/zinc/36/98/10/569369810.db2.gz OGQVSHNCHWZWFV-UHFFFAOYSA-N 1 2 427.465 1.000 50 0 ICAALO O=C1C[C@H]([NH+]2CCSCC2)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000095531919 557158019 /nfs/dbraw/zinc/15/80/19/557158019.db2.gz QJOVFMJDAQANMQ-INIZCTEOSA-N 1 2 425.532 0.388 50 0 ICAALO O=C(CCCNC(=O)c1ccc(F)cc1)N[C@@H]1CCCN(CC[NH+]2CCOCC2)C1=O ZINC000096004499 569379196 /nfs/dbraw/zinc/37/91/96/569379196.db2.gz IRBDHWIBPRHFKW-LJQANCHMSA-N 1 2 434.512 0.775 50 0 ICAALO O=C(CCCNC(=O)c1ccc(F)cc1)N[C@H]1CCCN(CC[NH+]2CCOCC2)C1=O ZINC000096004500 569379152 /nfs/dbraw/zinc/37/91/52/569379152.db2.gz IRBDHWIBPRHFKW-IBGZPJMESA-N 1 2 434.512 0.775 50 0 ICAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 ZINC000096124024 569385399 /nfs/dbraw/zinc/38/53/99/569385399.db2.gz GKDBZBUBPHYPJC-GOSISDBHSA-N 1 2 449.519 0.822 50 0 ICAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1 ZINC000096124025 569385401 /nfs/dbraw/zinc/38/54/01/569385401.db2.gz GKDBZBUBPHYPJC-SFHVURJKSA-N 1 2 449.519 0.822 50 0 ICAALO O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCC[NH+]1CCOCC1 ZINC000096232417 569387710 /nfs/dbraw/zinc/38/77/10/569387710.db2.gz RHHUOUDVZQMWIW-IBGZPJMESA-N 1 2 427.505 0.859 50 0 ICAALO COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H]([NH+]3CCC4(CC3)OCCO4)C2=O)c1 ZINC000096301181 557195170 /nfs/dbraw/zinc/19/51/70/557195170.db2.gz QYOAUFZHZRFMRS-INIZCTEOSA-N 1 2 432.429 0.731 50 0 ICAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)C1CCN(c2ccc(-n3cncn3)nn2)CC1 ZINC000096395941 556760815 /nfs/dbraw/zinc/76/08/15/556760815.db2.gz IBEZLONWAAFYPD-UHFFFAOYSA-N 1 2 449.519 0.822 50 0 ICAALO C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)CC1 ZINC000096812212 556846386 /nfs/dbraw/zinc/84/63/86/556846386.db2.gz MQCNJHNMRUTXTP-UHFFFAOYSA-N 1 2 432.550 0.181 50 0 ICAALO CCCn1c(N)c(C(=O)CN2CC[NH+](Cc3ccc(OCC)cc3)CC2)c(=O)n(C)c1=O ZINC000096887449 556848275 /nfs/dbraw/zinc/84/82/75/556848275.db2.gz PBMZLEYIYUDIAW-UHFFFAOYSA-N 1 2 443.548 0.938 50 0 ICAALO O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000096999621 556978343 /nfs/dbraw/zinc/97/83/43/556978343.db2.gz BHCNNCQFOGSFBJ-HLIPFELVSA-N 1 2 437.610 0.869 50 0 ICAALO O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000096999624 556978263 /nfs/dbraw/zinc/97/82/63/556978263.db2.gz BHCNNCQFOGSFBJ-UWVAXJGDSA-N 1 2 437.610 0.869 50 0 ICAALO O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000096999627 557013427 /nfs/dbraw/zinc/01/34/27/557013427.db2.gz BHCNNCQFOGSFBJ-MBOZVWFJSA-N 1 2 437.610 0.869 50 0 ICAALO O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000096999631 557013500 /nfs/dbraw/zinc/01/35/00/557013500.db2.gz BHCNNCQFOGSFBJ-FUHIMQAGSA-N 1 2 437.610 0.869 50 0 ICAALO COc1ccc(CCN2C(=O)C[C@@H]([NH+]3CCN(c4ncccn4)CC3)C2=O)cc1OC ZINC000100552057 557264236 /nfs/dbraw/zinc/26/42/36/557264236.db2.gz KTDBZKCJNMZVEU-QGZVFWFLSA-N 1 2 425.489 0.986 50 0 ICAALO O=C(NCCCNC1=C(O)C([NH2+]CCCNC(=O)c2ccccc2)C1=O)c1ccccc1 ZINC000101021162 568843706 /nfs/dbraw/zinc/84/37/06/568843706.db2.gz ZXWHORBGSQWGLK-UHFFFAOYSA-N 1 2 436.512 0.695 50 0 ICAALO COCCN(C)S(=O)(=O)NC1CC[NH+]([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 ZINC000101068915 557222892 /nfs/dbraw/zinc/22/28/92/557222892.db2.gz LOSHNEAYVBTYBQ-SFHVURJKSA-N 1 2 438.550 0.191 50 0 ICAALO Cn1cnc(S(=O)(=O)NC2CC[NH+]([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)c1 ZINC000101068920 557223091 /nfs/dbraw/zinc/22/30/91/557223091.db2.gz HKRJSVGSXKRKCF-KRWDZBQOSA-N 1 2 431.518 0.491 50 0 ICAALO CS(=O)(=O)N1CCN(Cc2c(O)c(C[N@H+]3CCc4ccccc4C3)coc2=O)CC1 ZINC000101374058 557281177 /nfs/dbraw/zinc/28/11/77/557281177.db2.gz ASOKEPHKHJZRMJ-UHFFFAOYSA-N 1 2 433.530 0.981 50 0 ICAALO CS(=O)(=O)N1CCN(Cc2c(O)c(C[N@@H+]3CCc4ccccc4C3)coc2=O)CC1 ZINC000101374058 557281174 /nfs/dbraw/zinc/28/11/74/557281174.db2.gz ASOKEPHKHJZRMJ-UHFFFAOYSA-N 1 2 433.530 0.981 50 0 ICAALO O=c1occ(C[NH+]2CCCCC2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000101374247 557281248 /nfs/dbraw/zinc/28/12/48/557281248.db2.gz FVUUOFSPSIAJAC-QGZVFWFLSA-N 1 2 425.551 0.636 50 0 ICAALO O=c1occ(C[NH+]2CCCCC2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000101374248 557281079 /nfs/dbraw/zinc/28/10/79/557281079.db2.gz FVUUOFSPSIAJAC-KRWDZBQOSA-N 1 2 425.551 0.636 50 0 ICAALO CN(C)S(=O)(=O)N1CCN(Cc2c(O)c(C[NH+]3CCCCCC3)coc2=O)CC1 ZINC000101374667 557280953 /nfs/dbraw/zinc/28/09/53/557280953.db2.gz XZLBYXSUUPQPBT-UHFFFAOYSA-N 1 2 428.555 0.645 50 0 ICAALO O=c1occ(C[NH+]2CCSCC2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000101374961 557280918 /nfs/dbraw/zinc/28/09/18/557280918.db2.gz WUSIUEMCODHBSA-MRXNPFEDSA-N 1 2 443.591 0.199 50 0 ICAALO O=c1occ(C[NH+]2CCSCC2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000101374963 557281213 /nfs/dbraw/zinc/28/12/13/557281213.db2.gz WUSIUEMCODHBSA-INIZCTEOSA-N 1 2 443.591 0.199 50 0 ICAALO C[C@H](C(=O)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000101645976 557292425 /nfs/dbraw/zinc/29/24/25/557292425.db2.gz DSSSHPJSXMUQTB-NEWSRXKRSA-N 1 2 449.511 0.678 50 0 ICAALO CC(=O)N1CCN(c2c(=O)c(=O)c2NC[C@@H](c2ccccc2)N2CC[NH+](C)CC2)CC1 ZINC000101704248 557294219 /nfs/dbraw/zinc/29/42/19/557294219.db2.gz FJSQVOGEJULUFT-IBGZPJMESA-N 1 2 425.533 0.352 50 0 ICAALO CC(=O)N1CCN(c2c(=O)c(=O)c2NC[C@H](c2ccccc2)N2CC[NH+](C)CC2)CC1 ZINC000101704254 557294258 /nfs/dbraw/zinc/29/42/58/557294258.db2.gz FJSQVOGEJULUFT-LJQANCHMSA-N 1 2 425.533 0.352 50 0 ICAALO CC(C)CN(C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000169679713 568991115 /nfs/dbraw/zinc/99/11/15/568991115.db2.gz GMURIMAYGHUOOE-GMAHTHKFSA-N 1 2 449.592 0.944 50 0 ICAALO CC(C)CN(C[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000169679713 568991113 /nfs/dbraw/zinc/99/11/13/568991113.db2.gz GMURIMAYGHUOOE-GMAHTHKFSA-N 1 2 449.592 0.944 50 0 ICAALO CC(C)CN(C[C@@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000169679713 568991110 /nfs/dbraw/zinc/99/11/10/568991110.db2.gz GMURIMAYGHUOOE-GMAHTHKFSA-N 1 2 449.592 0.944 50 0 ICAALO CC(C)CN(C[C@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000169679714 568991036 /nfs/dbraw/zinc/99/10/36/568991036.db2.gz GMURIMAYGHUOOE-JTHBVZDNSA-N 1 2 449.592 0.944 50 0 ICAALO CC(C)CN(C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000169679714 568991035 /nfs/dbraw/zinc/99/10/35/568991035.db2.gz GMURIMAYGHUOOE-JTHBVZDNSA-N 1 2 449.592 0.944 50 0 ICAALO CC(C)CN(C[C@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)COc1ccccc1 ZINC000169679714 568991034 /nfs/dbraw/zinc/99/10/34/568991034.db2.gz GMURIMAYGHUOOE-JTHBVZDNSA-N 1 2 449.592 0.944 50 0 ICAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000169680485 568991893 /nfs/dbraw/zinc/99/18/93/568991893.db2.gz GMXUPQRIFNTQAM-OALUTQOASA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000169680485 568991889 /nfs/dbraw/zinc/99/18/89/568991889.db2.gz GMXUPQRIFNTQAM-OALUTQOASA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000169680485 568991887 /nfs/dbraw/zinc/99/18/87/568991887.db2.gz GMXUPQRIFNTQAM-OALUTQOASA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000169680486 568991948 /nfs/dbraw/zinc/99/19/48/568991948.db2.gz GMXUPQRIFNTQAM-RBUKOAKNSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000169680486 568991946 /nfs/dbraw/zinc/99/19/46/568991946.db2.gz GMXUPQRIFNTQAM-RBUKOAKNSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccccc1F ZINC000169680486 568991943 /nfs/dbraw/zinc/99/19/43/568991943.db2.gz GMXUPQRIFNTQAM-RBUKOAKNSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169680588 568991878 /nfs/dbraw/zinc/99/18/78/568991878.db2.gz WWRYMELEDHHUOA-SFTDATJTSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169680588 568991877 /nfs/dbraw/zinc/99/18/77/568991877.db2.gz WWRYMELEDHHUOA-SFTDATJTSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169680588 568991876 /nfs/dbraw/zinc/99/18/76/568991876.db2.gz WWRYMELEDHHUOA-SFTDATJTSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169680589 568992097 /nfs/dbraw/zinc/99/20/97/568992097.db2.gz WWRYMELEDHHUOA-LEWJYISDSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169680589 568992095 /nfs/dbraw/zinc/99/20/95/568992095.db2.gz WWRYMELEDHHUOA-LEWJYISDSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1cccc(F)c1 ZINC000169680589 568992093 /nfs/dbraw/zinc/99/20/93/568992093.db2.gz WWRYMELEDHHUOA-LEWJYISDSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000169680614 568992062 /nfs/dbraw/zinc/99/20/62/568992062.db2.gz PUDLDXAJSXVTDF-VXKWHMMOSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000169680614 568992060 /nfs/dbraw/zinc/99/20/60/568992060.db2.gz PUDLDXAJSXVTDF-VXKWHMMOSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000169680614 568992058 /nfs/dbraw/zinc/99/20/58/568992058.db2.gz PUDLDXAJSXVTDF-VXKWHMMOSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000169680615 568991873 /nfs/dbraw/zinc/99/18/73/568991873.db2.gz PUDLDXAJSXVTDF-FCHUYYIVSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000169680615 568991872 /nfs/dbraw/zinc/99/18/72/568991872.db2.gz PUDLDXAJSXVTDF-FCHUYYIVSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(C)cc1 ZINC000169680615 568991871 /nfs/dbraw/zinc/99/18/71/568991871.db2.gz PUDLDXAJSXVTDF-FCHUYYIVSA-N 1 2 435.565 0.478 50 0 ICAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680662 568991866 /nfs/dbraw/zinc/99/18/66/568991866.db2.gz UEDXUEAWIIXMDS-SFTDATJTSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680662 568991865 /nfs/dbraw/zinc/99/18/65/568991865.db2.gz UEDXUEAWIIXMDS-SFTDATJTSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680662 568991864 /nfs/dbraw/zinc/99/18/64/568991864.db2.gz UEDXUEAWIIXMDS-SFTDATJTSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680664 568992071 /nfs/dbraw/zinc/99/20/71/568992071.db2.gz UEDXUEAWIIXMDS-LEWJYISDSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680664 568992070 /nfs/dbraw/zinc/99/20/70/568992070.db2.gz UEDXUEAWIIXMDS-LEWJYISDSA-N 1 2 439.528 0.308 50 0 ICAALO COCCN(C[C@H]1CN(C[C@@H](O)C[NH+]2CCOCC2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169680664 568992068 /nfs/dbraw/zinc/99/20/68/568992068.db2.gz UEDXUEAWIIXMDS-LEWJYISDSA-N 1 2 439.528 0.308 50 0 ICAALO O=C(CN1CC[NH+]([C@H]2CCCN(Cc3ccccc3)C2=O)CC1)NCC(=O)N1CCCC1 ZINC000170593420 569141303 /nfs/dbraw/zinc/14/13/03/569141303.db2.gz HPHUPDHUCXXXFF-NRFANRHFSA-N 1 2 441.576 0.534 50 0 ICAALO O=C(CN1CC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1)NCC(=O)N1CCCC1 ZINC000170593421 569141276 /nfs/dbraw/zinc/14/12/76/569141276.db2.gz HPHUPDHUCXXXFF-OAQYLSRUSA-N 1 2 441.576 0.534 50 0 ICAALO O=C(CNC(=O)c1cnc2ccc(Br)cc2c1O)NCC[NH+]1CCOCC1 ZINC000170594495 569141319 /nfs/dbraw/zinc/14/13/19/569141319.db2.gz RSTJIYJYSZZNJW-UHFFFAOYSA-N 1 2 437.294 0.881 50 0 ICAALO O=C1CN(Cc2ccccc2)C(=O)N1CCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000170613920 569146143 /nfs/dbraw/zinc/14/61/43/569146143.db2.gz RRMRKPLOWASOQN-UHFFFAOYSA-N 1 2 443.529 0.998 50 0 ICAALO O=C(CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCC[NH+]1CCOCC1 ZINC000206231808 556748988 /nfs/dbraw/zinc/74/89/88/556748988.db2.gz RHHUOUDVZQMWIW-LJQANCHMSA-N 1 2 427.505 0.859 50 0 ICAALO Cn1c(=O)c2cc(C(=O)N3C[C@@H]4[C@H](C3)OCC[N@H+]4Cc3ccccc3)cnc2n(C)c1=O ZINC000225498667 557730638 /nfs/dbraw/zinc/73/06/38/557730638.db2.gz RHGHBBIULISQTH-MOPGFXCFSA-N 1 2 435.484 0.358 50 0 ICAALO Cn1c(=O)c2cc(C(=O)N3C[C@@H]4[C@H](C3)OCC[N@@H+]4Cc3ccccc3)cnc2n(C)c1=O ZINC000225498667 557730635 /nfs/dbraw/zinc/73/06/35/557730635.db2.gz RHGHBBIULISQTH-MOPGFXCFSA-N 1 2 435.484 0.358 50 0 ICAALO CN(C)S(=O)(=O)c1ccc(N2CC[C@H](CNc3cccc[nH+]3)C2)c(S(N)(=O)=O)c1 ZINC000225539560 557738633 /nfs/dbraw/zinc/73/86/33/557738633.db2.gz LXQMKRNIMXWCBE-CQSZACIVSA-N 1 2 439.563 0.918 50 0 ICAALO CN(C)S(=O)(=O)c1ccc(N2CC[C@@H](CNc3cccc[nH+]3)C2)c(S(N)(=O)=O)c1 ZINC000225539585 557738572 /nfs/dbraw/zinc/73/85/72/557738572.db2.gz LXQMKRNIMXWCBE-AWEZNQCLSA-N 1 2 439.563 0.918 50 0 ICAALO CCN(CC)c1ccc(S(N)(=O)=O)cc1NC(=O)C[N@H+]1CCCN(C(N)=O)CC1 ZINC000225676144 557761487 /nfs/dbraw/zinc/76/14/87/557761487.db2.gz BFEWHDPVFYILTO-UHFFFAOYSA-N 1 2 426.543 0.205 50 0 ICAALO CCN(CC)c1ccc(S(N)(=O)=O)cc1NC(=O)C[N@@H+]1CCCN(C(N)=O)CC1 ZINC000225676144 557761483 /nfs/dbraw/zinc/76/14/83/557761483.db2.gz BFEWHDPVFYILTO-UHFFFAOYSA-N 1 2 426.543 0.205 50 0 ICAALO CC(C)CNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000225857422 557785969 /nfs/dbraw/zinc/78/59/69/557785969.db2.gz OEDKWHCLGZNNNG-INIZCTEOSA-N 1 2 441.550 0.615 50 0 ICAALO CC(C)CNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000225857442 557786000 /nfs/dbraw/zinc/78/60/00/557786000.db2.gz OEDKWHCLGZNNNG-MRXNPFEDSA-N 1 2 441.550 0.615 50 0 ICAALO O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000245256968 568914111 /nfs/dbraw/zinc/91/41/11/568914111.db2.gz UYNZRICXTSUPRN-KESTWPANSA-N 1 2 430.549 0.787 50 0 ICAALO C[C@H](C(=O)N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000252457388 569184314 /nfs/dbraw/zinc/18/43/14/569184314.db2.gz DSSSHPJSXMUQTB-BHIYHBOVSA-N 1 2 449.511 0.678 50 0 ICAALO CS(=O)(=O)N1CCN(Cc2oc(C[N@H+]3CCc4ccccc4C3)cc(=O)c2O)CC1 ZINC000252479824 569287920 /nfs/dbraw/zinc/28/79/20/569287920.db2.gz BNHIPCUYGCBCBH-UHFFFAOYSA-N 1 2 433.530 0.981 50 0 ICAALO CS(=O)(=O)N1CCN(Cc2oc(C[N@@H+]3CCc4ccccc4C3)cc(=O)c2O)CC1 ZINC000252479824 569287918 /nfs/dbraw/zinc/28/79/18/569287918.db2.gz BNHIPCUYGCBCBH-UHFFFAOYSA-N 1 2 433.530 0.981 50 0 ICAALO O=C(C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)N1CCOCC1 ZINC000252484508 569186423 /nfs/dbraw/zinc/18/64/23/569186423.db2.gz FYCUYMPLHCWPEB-UHFFFAOYSA-N 1 2 436.512 0.912 50 0 ICAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)N1CCOCC1 ZINC000252484508 569186421 /nfs/dbraw/zinc/18/64/21/569186421.db2.gz FYCUYMPLHCWPEB-UHFFFAOYSA-N 1 2 436.512 0.912 50 0 ICAALO COC(=O)c1cn(-c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc2c(=O)[nH]nc1-2 ZINC000253412762 568903337 /nfs/dbraw/zinc/90/33/37/568903337.db2.gz RXWDKHWSZBTTBI-UHFFFAOYSA-N 1 2 431.474 0.388 50 0 ICAALO Cn1c2nnc(CN3C[C@@H](O)[C@@H]([N@@H+](C)CC(=O)OC(C)(C)C)C3)n2c2ccsc2c1=O ZINC000253415638 569266394 /nfs/dbraw/zinc/26/63/94/569266394.db2.gz NGAFNUOYCYGNIL-UONOGXRCSA-N 1 2 448.549 0.461 50 0 ICAALO Cn1c2nnc(CN3C[C@@H](O)[C@@H]([N@H+](C)CC(=O)OC(C)(C)C)C3)n2c2ccsc2c1=O ZINC000253415638 569266392 /nfs/dbraw/zinc/26/63/92/569266392.db2.gz NGAFNUOYCYGNIL-UONOGXRCSA-N 1 2 448.549 0.461 50 0 ICAALO Cn1c2nnc(CN3C[C@@H](O)[C@H]([N@@H+](C)CC(=O)OC(C)(C)C)C3)n2c2ccsc2c1=O ZINC000253415639 569266440 /nfs/dbraw/zinc/26/64/40/569266440.db2.gz NGAFNUOYCYGNIL-ZIAGYGMSSA-N 1 2 448.549 0.461 50 0 ICAALO Cn1c2nnc(CN3C[C@@H](O)[C@H]([N@H+](C)CC(=O)OC(C)(C)C)C3)n2c2ccsc2c1=O ZINC000253415639 569266439 /nfs/dbraw/zinc/26/64/39/569266439.db2.gz NGAFNUOYCYGNIL-ZIAGYGMSSA-N 1 2 448.549 0.461 50 0 ICAALO CN(CC[NH+]1CCOCC1)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 ZINC000253428002 569267504 /nfs/dbraw/zinc/26/75/04/569267504.db2.gz OONZWIUARDGONK-INIZCTEOSA-N 1 2 431.942 0.520 50 0 ICAALO CN(CC[NH+]1CCOCC1)C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1 ZINC000253428003 556697348 /nfs/dbraw/zinc/69/73/48/556697348.db2.gz OONZWIUARDGONK-MRXNPFEDSA-N 1 2 431.942 0.520 50 0 ICAALO CC[C@H](O)C[NH+]1CCN(S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000253431348 569268493 /nfs/dbraw/zinc/26/84/93/569268493.db2.gz VLAVHBZMVHWEMG-INIZCTEOSA-N 1 2 439.534 0.018 50 0 ICAALO CC[C@@H](O)C[NH+]1CCN(S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000253431356 569268553 /nfs/dbraw/zinc/26/85/53/569268553.db2.gz VLAVHBZMVHWEMG-MRXNPFEDSA-N 1 2 439.534 0.018 50 0 ICAALO COc1c2c(c(S(=O)(=O)N3CCN(C(=O)C(C)C)CC3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000524730980 569126312 /nfs/dbraw/zinc/12/63/12/569126312.db2.gz FRLVNQHCAJFLMK-UHFFFAOYSA-N 1 2 439.534 0.901 50 0 biogenic ICAALO COc1c2c(c(S(=O)(=O)N3CCN(C(=O)C(C)C)CC3)c3c1C[N@H+](C)CC3)OCO2 ZINC000524730980 569126311 /nfs/dbraw/zinc/12/63/11/569126311.db2.gz FRLVNQHCAJFLMK-UHFFFAOYSA-N 1 2 439.534 0.901 50 0 biogenic ICAALO COc1c2c(c(S(=O)(=O)N3CCN(C(=O)C4CC4)CC3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000524731112 569126307 /nfs/dbraw/zinc/12/63/07/569126307.db2.gz KPJHLYQZYYIQOE-UHFFFAOYSA-N 1 2 437.518 0.655 50 0 biogenic ICAALO COc1c2c(c(S(=O)(=O)N3CCN(C(=O)C4CC4)CC3)c3c1C[N@H+](C)CC3)OCO2 ZINC000524731112 569126306 /nfs/dbraw/zinc/12/63/06/569126306.db2.gz KPJHLYQZYYIQOE-UHFFFAOYSA-N 1 2 437.518 0.655 50 0 biogenic ICAALO Cc1c(C)[n+]([O-])c([C@@H](c2ccc(F)c(F)c2)c2c(O)[nH]c(=O)[nH]c2=O)n1CC[NH+](C)C ZINC000524735532 569128151 /nfs/dbraw/zinc/12/81/51/569128151.db2.gz IBMFTWDONGWULU-HNNXBMFYSA-N 1 2 435.431 0.692 50 0 ICAALO Cc1c(C)[n+]([O-])c([C@H](c2ccc(F)c(F)c2)c2c(O)[nH]c(=O)[nH]c2=O)n1CC[NH+](C)C ZINC000524735533 569128144 /nfs/dbraw/zinc/12/81/44/569128144.db2.gz IBMFTWDONGWULU-OAHLLOKOSA-N 1 2 435.431 0.692 50 0 ICAALO CC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CN(c3cc(-n4cc[nH+]c4)ncn3)C2)cc1 ZINC000575610127 568878774 /nfs/dbraw/zinc/87/87/74/568878774.db2.gz SUZGINNLINFWJO-UHFFFAOYSA-N 1 2 448.487 0.603 50 0 ICAALO COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CC[NH+]([C@H]3CCS(=O)(=O)C3)CC2)c1 ZINC000575615677 568881254 /nfs/dbraw/zinc/88/12/54/568881254.db2.gz GAQHLMHGWRRWKV-HNNXBMFYSA-N 1 2 446.547 0.412 50 0 ICAALO COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)c1 ZINC000575615679 568881268 /nfs/dbraw/zinc/88/12/68/568881268.db2.gz GAQHLMHGWRRWKV-OAHLLOKOSA-N 1 2 446.547 0.412 50 0 ICAALO COC(=O)Nc1ccc(S(=O)(=O)NC2CC[NH+]([C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000575618083 568881982 /nfs/dbraw/zinc/88/19/82/568881982.db2.gz YXJNBZVJBLWEPN-HNNXBMFYSA-N 1 2 431.536 0.795 50 0 ICAALO COC(=O)Nc1ccc(S(=O)(=O)NC2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000575618090 568881941 /nfs/dbraw/zinc/88/19/41/568881941.db2.gz YXJNBZVJBLWEPN-OAHLLOKOSA-N 1 2 431.536 0.795 50 0 ICAALO