smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036312978 518299258 /nfs/dbraw/zinc/29/92/58/518299258.db2.gz VVXPOWFURFVDQP-NRFANRHFSA-N 1 0 427.545 2.791 50 30 IFEARO COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013551917 522172100 /nfs/dbraw/zinc/17/21/00/522172100.db2.gz WDVVJBPCYLSYAX-FQEVSTJZSA-N 1 0 438.480 2.622 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(OC(C)C)c1 ZINC000013691635 526484786 /nfs/dbraw/zinc/48/47/86/526484786.db2.gz DIIXIPVCMNJBNY-HXUWFJFHSA-N 1 0 426.517 2.954 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008744145 556208538 /nfs/dbraw/zinc/20/85/38/556208538.db2.gz WQESOXDJAKVMRN-WOOAAIBNSA-N 1 0 425.441 2.587 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c(OC)c1 ZINC000013736532 556722796 /nfs/dbraw/zinc/72/27/96/556722796.db2.gz YCHFSZCHJWVPIT-HXUWFJFHSA-N 1 0 425.485 2.629 50 30 IFEARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000061997540 556763746 /nfs/dbraw/zinc/76/37/46/556763746.db2.gz YOBKNLPGHFIFPD-LFIKFTOSSA-N 1 0 435.568 2.965 50 30 IFEARO C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CC[NH+](C)C ZINC000019861538 556933744 /nfs/dbraw/zinc/93/37/44/556933744.db2.gz PHLACLYELRURET-RUZDIDTESA-N 1 0 449.482 2.652 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020119900 556987564 /nfs/dbraw/zinc/98/75/64/556987564.db2.gz VHCASVUWSDYUST-NRFANRHFSA-N 1 0 440.496 2.852 50 30 IFEARO C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccc(OC)c2)[NH+](CC)CC)c1 ZINC000023074938 556995358 /nfs/dbraw/zinc/99/53/58/556995358.db2.gz DPEPNZWQVAXNSH-QFIPXVFZSA-N 1 0 445.585 2.972 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)c1 ZINC000020228032 557001039 /nfs/dbraw/zinc/00/10/39/557001039.db2.gz QQKXJPWVJDDBQW-NRFANRHFSA-N 1 0 440.496 2.852 50 30 IFEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccnc1 ZINC000102502410 557339034 /nfs/dbraw/zinc/33/90/34/557339034.db2.gz YTNBVBWQQJHEQE-QOJBNDRUSA-N 1 0 433.512 2.720 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000102502509 557339083 /nfs/dbraw/zinc/33/90/83/557339083.db2.gz MYXRYWBKABGANU-GHNGSUTGSA-N 1 0 445.541 2.760 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)c1C ZINC000102530886 557343098 /nfs/dbraw/zinc/34/30/98/557343098.db2.gz MHDQWSHNQYHBHI-ZMESVYRVSA-N 1 0 443.500 2.693 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000102708051 557367506 /nfs/dbraw/zinc/36/75/06/557367506.db2.gz QEGGFXQSHSSVNG-WOOAAIBNSA-N 1 0 428.460 2.826 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102746393 557378590 /nfs/dbraw/zinc/37/85/90/557378590.db2.gz VMIXJIPKVKTBRH-MRJHHRETSA-N 1 0 440.496 2.696 50 30 IFEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c(C)n1 ZINC000102748343 557378797 /nfs/dbraw/zinc/37/87/97/557378797.db2.gz FUQRZOAQEHDGDM-NHFXJNLRSA-N 1 0 435.459 2.941 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cnn1-c1ccccc1 ZINC000102879422 557407529 /nfs/dbraw/zinc/40/75/29/557407529.db2.gz XYSNMVDDCBZGBE-MOBKVPTQSA-N 1 0 445.523 2.949 50 30 IFEARO C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)[NH+]2CCC(C)CC2)c1 ZINC000025382126 568655565 /nfs/dbraw/zinc/65/55/65/568655565.db2.gz YYWIJTLYDFINLW-HXUWFJFHSA-N 1 0 445.610 2.863 50 30 IFEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1OC)C2 ZINC000014537993 568826368 /nfs/dbraw/zinc/82/63/68/568826368.db2.gz GNHFSTRITZXCQX-GOSISDBHSA-N 1 0 426.586 2.914 50 30 IFEARO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000014943765 568827805 /nfs/dbraw/zinc/82/78/05/568827805.db2.gz YDQQYFHSOXIFBE-MSZDEVHKSA-N 1 0 427.504 2.694 50 30 IFEARO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000217695296 568883114 /nfs/dbraw/zinc/88/31/14/568883114.db2.gz UWZWMUVFZUQWAW-MSZDEVHKSA-N 1 0 443.503 2.707 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000020229839 569356927 /nfs/dbraw/zinc/35/69/27/569356927.db2.gz BRXAOGZLIXAVDQ-LJQANCHMSA-N 1 0 425.441 2.743 50 30 IFEARO C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OCC)=C1CN1CC[NH+](CC)CC1 ZINC000096279737 569389444 /nfs/dbraw/zinc/38/94/44/569389444.db2.gz QVLLHTRRYQVMTC-NRFANRHFSA-N 1 0 430.524 2.533 50 30 IFEARO CC[NH+](CC)CCNC(=O)c1ccc(N2CC(=O)C(c3nc4cc(C)ccc4[nH]3)=C2N)cc1 ZINC000008844113 569478515 /nfs/dbraw/zinc/47/85/15/569478515.db2.gz WJTPFNRCSXRGIY-UHFFFAOYSA-N 1 0 446.555 2.660 50 30 IFEARO COc1ccc(NS(=O)(=O)c2ccc(N=NC3CC[NH+](C)CC3)c([N+](=O)[O-])c2)cc1 ZINC000009183544 569509849 /nfs/dbraw/zinc/50/98/49/569509849.db2.gz TXXXMVRPFZJLNF-UHFFFAOYSA-N 1 0 433.490 2.898 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000009187723 569510408 /nfs/dbraw/zinc/51/04/08/569510408.db2.gz BCOBGJNFVLKDGY-CTDFXDFQSA-N 1 0 426.469 2.836 50 30 IFEARO COc1cccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000009187724 569510426 /nfs/dbraw/zinc/51/04/26/569510426.db2.gz BCOBGJNFVLKDGY-CFGKVWFZSA-N 1 0 426.469 2.836 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(OC)c1OC ZINC000009271846 569517823 /nfs/dbraw/zinc/51/78/23/569517823.db2.gz PIXHVXBTVAYQMK-YDJIHCHBSA-N 1 0 439.512 2.862 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(O)c2)cc1OC ZINC000009334018 569523183 /nfs/dbraw/zinc/52/31/83/569523183.db2.gz FVFMJMWZZICTPR-MRJHHRETSA-N 1 0 440.496 2.783 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c1C ZINC000009353059 569524891 /nfs/dbraw/zinc/52/48/91/569524891.db2.gz JXBRSKCVPUYDGX-LJQANCHMSA-N 1 0 443.475 2.697 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000009460794 569536974 /nfs/dbraw/zinc/53/69/74/569536974.db2.gz YFAZCKZYRQFIQT-YDJIHCHBSA-N 1 0 440.496 2.696 50 30 IFEARO C=CCC(O)(CC=C)C[NH2+]C1CCN(c2ccc(CC(=O)N3CCC(O)CC3)cc2)CC1 ZINC000011909834 518688942 /nfs/dbraw/zinc/68/89/42/518688942.db2.gz JPNVBUVQCZFPAE-UHFFFAOYSA-N 1 0 441.616 2.654 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2OC)c(OC)c1 ZINC000102738652 523374943 /nfs/dbraw/zinc/37/49/43/523374943.db2.gz VMRGNRYFRNDSKL-MRJHHRETSA-N 1 0 440.496 2.696 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)c(OC)c1 ZINC000013687521 523551855 /nfs/dbraw/zinc/55/18/55/523551855.db2.gz CEFJNYQEEIKVCE-FQEVSTJZSA-N 1 0 425.485 2.629 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2OC)c(OC)c1 ZINC000013732506 523556954 /nfs/dbraw/zinc/55/69/54/523556954.db2.gz CJWYFOXWKUQCFP-NRFANRHFSA-N 1 0 440.496 2.852 50 30 IFEARO Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3)ccc21 ZINC000102753078 524054199 /nfs/dbraw/zinc/05/41/99/524054199.db2.gz CSDMFHBEJXCALL-NHFXJNLRSA-N 1 0 435.480 2.505 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000013684442 524110642 /nfs/dbraw/zinc/11/06/42/524110642.db2.gz ZHUSMFDDGYQBJM-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102483502 524889918 /nfs/dbraw/zinc/88/99/18/524889918.db2.gz NWEFJLLROZIAPA-YDJIHCHBSA-N 1 0 428.485 2.979 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(OC(C)C)c1 ZINC000013691634 526484904 /nfs/dbraw/zinc/48/49/04/526484904.db2.gz DIIXIPVCMNJBNY-FQEVSTJZSA-N 1 0 426.517 2.954 50 30 IFEARO CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C[NH+]4CCCC4)CC3)nc(-c3ccco3)c2CO1 ZINC000009476970 534944428 /nfs/dbraw/zinc/94/44/28/534944428.db2.gz YPQOTDZYCGGPNH-UHFFFAOYSA-N 1 0 449.555 2.809 50 30 IFEARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)[NH+](C)C)ccc21 ZINC000013008639 536124324 /nfs/dbraw/zinc/12/43/24/536124324.db2.gz RAGQFWNCHFAYSD-NRFANRHFSA-N 1 0 439.947 2.952 50 30 IFEARO COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000009007701 556240253 /nfs/dbraw/zinc/24/02/53/556240253.db2.gz OMHARKUCFOZULB-IBGZPJMESA-N 1 0 444.484 2.754 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013729073 556721204 /nfs/dbraw/zinc/72/12/04/556721204.db2.gz FIZPWLNBMHOGJF-OAQYLSRUSA-N 1 0 440.496 2.852 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cc1OC ZINC000019938563 556952722 /nfs/dbraw/zinc/95/27/22/556952722.db2.gz CURVQHFWYHTVQJ-FQEVSTJZSA-N 1 0 425.485 2.629 50 30 IFEARO C=CCn1c2ccccc2n(CCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)c1=O ZINC000033272456 557050108 /nfs/dbraw/zinc/05/01/08/557050108.db2.gz HMIBPMDQJRIGSE-UHFFFAOYSA-N 1 0 446.551 2.520 50 30 IFEARO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000102498452 557336637 /nfs/dbraw/zinc/33/66/37/557336637.db2.gz LTGUQXADUPIXLI-HOGKFDNTSA-N 1 0 447.491 2.972 50 30 IFEARO COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102539907 557346715 /nfs/dbraw/zinc/34/67/15/557346715.db2.gz SHJZFBHBTBIFDF-GHNGSUTGSA-N 1 0 445.541 2.760 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccco1 ZINC000102512568 557350361 /nfs/dbraw/zinc/35/03/61/557350361.db2.gz QNNQTSIRENJCQG-ZMESVYRVSA-N 1 0 443.500 2.775 50 30 IFEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC(C)C)c2)c(C)n1 ZINC000102742241 557376589 /nfs/dbraw/zinc/37/65/89/557376589.db2.gz TUMQDJZSBLVRGP-MRJHHRETSA-N 1 0 438.528 2.864 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102746391 557378401 /nfs/dbraw/zinc/37/84/01/557378401.db2.gz VMIXJIPKVKTBRH-JBCNATCCSA-N 1 0 440.496 2.696 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)c1C ZINC000102861791 557402101 /nfs/dbraw/zinc/40/21/01/557402101.db2.gz YHZPTZNEVRUFTN-ZMESVYRVSA-N 1 0 443.475 2.541 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102868963 557404759 /nfs/dbraw/zinc/40/47/59/557404759.db2.gz PXFRFYUUWBGMLL-MRJHHRETSA-N 1 0 440.496 2.696 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)c1C ZINC000102881595 557408129 /nfs/dbraw/zinc/40/81/29/557408129.db2.gz MNIGRGXJRYGOBV-BDBAMQCISA-N 1 0 445.541 2.853 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102927534 557410511 /nfs/dbraw/zinc/41/05/11/557410511.db2.gz FQSWEQIHXWYNOB-OBVHCKHUSA-N 1 0 434.496 2.635 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)c1C ZINC000102928850 557410728 /nfs/dbraw/zinc/41/07/28/557410728.db2.gz LIIILUDCHYOAGP-QOJBNDRUSA-N 1 0 439.512 2.792 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000016731263 568792488 /nfs/dbraw/zinc/79/24/88/568792488.db2.gz DLSBAQFZQBJVEV-IBGZPJMESA-N 1 0 443.431 2.882 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cc(-c3ccccc3)on1)C2 ZINC000014746881 568826992 /nfs/dbraw/zinc/82/69/92/568826992.db2.gz MZUUKRRULGWBLU-LJQANCHMSA-N 1 0 447.539 2.844 50 30 IFEARO C#CCOC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000169677685 568989718 /nfs/dbraw/zinc/98/97/18/568989718.db2.gz OXLXTDJXMUYALJ-GGAORHGYSA-N 1 0 426.488 2.840 50 30 IFEARO C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)C[N+](C)(C)C ZINC000253529584 569283820 /nfs/dbraw/zinc/28/38/20/569283820.db2.gz LTNKVLZWZNPXCS-CTSZMKCTSA-N 1 0 444.592 2.844 50 30 IFEARO C[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CCCCC2)c1ccc(S(N)(=O)=O)cc1 ZINC000057355146 569431404 /nfs/dbraw/zinc/43/14/04/569431404.db2.gz IEDRLTLGDZPALK-CYBMUJFWSA-N 1 0 432.571 2.825 50 30 IFEARO CC1=C2[C@H]3OC(=O)[C@@H](C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000008762009 569474271 /nfs/dbraw/zinc/47/42/71/569474271.db2.gz IZUSIXUHJQYHRF-BACIMKAKSA-N 1 0 434.536 2.681 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)c1C ZINC000008905066 569484611 /nfs/dbraw/zinc/48/46/11/569484611.db2.gz YTDFTSCHDVKJNS-FQEVSTJZSA-N 1 0 439.512 2.948 50 30 IFEARO C[C@@H]1CC[C@H]2[C@H](C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000008917717 569486100 /nfs/dbraw/zinc/48/61/00/569486100.db2.gz XSIDNRVZPCLOKP-SZPPUAJBSA-N 1 0 438.568 2.793 50 30 IFEARO CCOC(=O)c1ccc(NC(=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000009033130 569497127 /nfs/dbraw/zinc/49/71/27/569497127.db2.gz SPBIBRXNKOQCQB-IBGZPJMESA-O 1 0 427.477 2.913 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)c1C ZINC000009046413 569498365 /nfs/dbraw/zinc/49/83/65/569498365.db2.gz WSYXGRYZAYDBEU-LJQANCHMSA-N 1 0 443.500 2.931 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)c1C ZINC000009122914 569504191 /nfs/dbraw/zinc/50/41/91/569504191.db2.gz DBSCGYWCAZAROJ-LJQANCHMSA-N 1 0 443.475 2.697 50 30 IFEARO CC[NH+](CC)CC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013627218 132352128 /nfs/dbraw/zinc/35/21/28/132352128.db2.gz UWWBXMFPAAXBFS-UHFFFAOYSA-N 1 0 427.593 2.918 50 30 IFEARO CCCCn1cc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1 ZINC000013477467 521390192 /nfs/dbraw/zinc/39/01/92/521390192.db2.gz BZCGWZZKBUVMFY-UHFFFAOYSA-O 1 0 436.513 2.802 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(F)c2)c(OC)c1 ZINC000102736403 523375552 /nfs/dbraw/zinc/37/55/52/523375552.db2.gz DBWMZUYEBFRYEK-YDJIHCHBSA-N 1 0 428.460 2.826 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)cnn1-c1ccccc1 ZINC000013282784 525551832 /nfs/dbraw/zinc/55/18/32/525551832.db2.gz YFGCULFQZCEZSM-OAQYLSRUSA-N 1 0 431.496 2.716 50 30 IFEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1ccccc1I ZINC000012655581 526813811 /nfs/dbraw/zinc/81/38/11/526813811.db2.gz JYKDEHJIJFWXCL-UHFFFAOYSA-N 1 0 425.182 2.871 50 30 IFEARO N#CCn1c(CN2CC[NH+](C[C@H]3CCCO3)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000022918970 556339371 /nfs/dbraw/zinc/33/93/71/556339371.db2.gz XXGLKCDRTYUWPZ-LJQANCHMSA-N 1 0 449.580 2.945 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000013732320 556720768 /nfs/dbraw/zinc/72/07/68/556720768.db2.gz DLHOXEZHCFAAEH-HXUWFJFHSA-N 1 0 426.517 2.954 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000020228030 557000990 /nfs/dbraw/zinc/00/09/90/557000990.db2.gz QQKXJPWVJDDBQW-OAQYLSRUSA-N 1 0 440.496 2.852 50 30 IFEARO C=CCn1c2ccccc2n(Cc2ccc(C(=O)N3CC[NH+](CCC)CC3)cc2)c(=O)c1=O ZINC000033272744 557052484 /nfs/dbraw/zinc/05/24/84/557052484.db2.gz DNSQIJWGAVOBCI-UHFFFAOYSA-N 1 0 446.551 2.565 50 30 IFEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000016247095 557147678 /nfs/dbraw/zinc/14/76/78/557147678.db2.gz IUEFOKZVPLAVEZ-FQEVSTJZSA-N 1 0 426.469 2.993 50 30 IFEARO CC[N+](CC)=C1S[C@@H]2CS(=O)(=O)C(Br)(Br)[C@]2(C)S1 ZINC000003186776 557196818 /nfs/dbraw/zinc/19/68/18/557196818.db2.gz OPFYWMWMGJWRJR-VXNVDRBHSA-N 1 0 438.252 2.874 50 30 IFEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1 ZINC000102369048 557318358 /nfs/dbraw/zinc/31/83/58/557318358.db2.gz CHDRNYYZSZEUHM-ZHHPLPSFSA-N 1 0 449.551 2.801 50 30 IFEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccccc2)cc1 ZINC000102369045 557318418 /nfs/dbraw/zinc/31/84/18/557318418.db2.gz CHDRNYYZSZEUHM-AYWGPLOBSA-N 1 0 449.551 2.801 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cnn1-c1ccccc1 ZINC000102509398 557349274 /nfs/dbraw/zinc/34/92/74/557349274.db2.gz ARLHWEYQWKKUDK-HOGKFDNTSA-N 1 0 445.523 2.949 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102735485 557373334 /nfs/dbraw/zinc/37/33/34/557373334.db2.gz RCIWYLSOEOZJQO-YDJIHCHBSA-N 1 0 428.460 2.826 50 30 IFEARO COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000102715280 557374919 /nfs/dbraw/zinc/37/49/19/557374919.db2.gz XGBGGHGQUSTTOZ-GHNGSUTGSA-N 1 0 446.525 2.757 50 30 IFEARO COC(=O)c1ccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102746342 557378557 /nfs/dbraw/zinc/37/85/57/557378557.db2.gz YWVSTSAWISUWDQ-MRJHHRETSA-N 1 0 447.491 2.938 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000102873742 557396135 /nfs/dbraw/zinc/39/61/35/557396135.db2.gz ZZYQVRJWDIMIKY-HVESIFNPSA-N 1 0 445.541 2.760 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)c1C ZINC000102881598 557408068 /nfs/dbraw/zinc/40/80/68/557408068.db2.gz MNIGRGXJRYGOBV-CQGUWYRNSA-N 1 0 445.541 2.853 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH3+])[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000025179805 557528842 /nfs/dbraw/zinc/52/88/42/557528842.db2.gz ZYYQCJQNYRDRAK-FQEVSTJZSA-N 1 0 426.469 2.640 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000016731266 568792578 /nfs/dbraw/zinc/79/25/78/568792578.db2.gz WXPZTBXGXQEWGS-LJQANCHMSA-N 1 0 443.431 2.882 50 30 IFEARO C=C(C)[C@@H]1CC=C(C[N@H+]2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)CC1 ZINC000011870134 568820919 /nfs/dbraw/zinc/82/09/19/568820919.db2.gz XCKGJIURPBQWCV-HXUWFJFHSA-N 1 0 441.601 2.917 50 30 IFEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3cnn(C)c3C)CC2)C1=O ZINC000011974295 568821084 /nfs/dbraw/zinc/82/10/84/568821084.db2.gz NLPLOKYQNONHQA-SANMLTNESA-N 1 0 447.583 2.887 50 30 IFEARO Cc1c(-c2ccccc2)c([P+](N)(N2CCOCC2)N2CCOCC2)c2ccccn12 ZINC000006085655 568822573 /nfs/dbraw/zinc/82/25/73/568822573.db2.gz YBAQFBIQZZPNPL-UHFFFAOYSA-N 1 0 425.493 2.926 50 30 IFEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1OC)C2 ZINC000014537994 568826375 /nfs/dbraw/zinc/82/63/75/568826375.db2.gz GNHFSTRITZXCQX-SFHVURJKSA-N 1 0 426.586 2.914 50 30 IFEARO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000014944827 568827857 /nfs/dbraw/zinc/82/78/57/568827857.db2.gz UWZWMUVFZUQWAW-QILISPFLSA-N 1 0 443.503 2.707 50 30 IFEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(OC)c1)C2 ZINC000014536694 569304854 /nfs/dbraw/zinc/30/48/54/569304854.db2.gz AJPZFZRIBSIPKJ-GOSISDBHSA-N 1 0 426.586 2.914 50 30 IFEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020229063 569357034 /nfs/dbraw/zinc/35/70/34/569357034.db2.gz MXEOSYVAXUNPEH-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)[NH+](C)C)ccc21 ZINC000008963921 569491075 /nfs/dbraw/zinc/49/10/75/569491075.db2.gz NLECMZMAUPHZBS-HXUWFJFHSA-N 1 0 425.920 2.562 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)c1C ZINC000009042873 569497762 /nfs/dbraw/zinc/49/77/62/569497762.db2.gz VCRJNAMRARMWPS-HXUWFJFHSA-N 1 0 439.512 2.948 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009067315 569499923 /nfs/dbraw/zinc/49/99/23/569499923.db2.gz IBAWAKUHKRWRDI-YDJIHCHBSA-N 1 0 439.468 2.977 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F ZINC000009313059 569521941 /nfs/dbraw/zinc/52/19/41/569521941.db2.gz PYJCXFQPJLPZAN-YDJIHCHBSA-N 1 0 426.444 2.580 50 30 IFEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccs1 ZINC000009374219 569527108 /nfs/dbraw/zinc/52/71/08/569527108.db2.gz KVQUHOAYHZDURR-WOOAAIBNSA-N 1 0 428.510 2.893 50 30 IFEARO N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)C[NH2+]C[C@H]3CCCO3)CC1)CCC2 ZINC000013609039 132351621 /nfs/dbraw/zinc/35/16/21/132351621.db2.gz SXRNWWJCIPAZIR-HXUWFJFHSA-N 1 0 445.567 2.526 50 30 IFEARO C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057054001 518912224 /nfs/dbraw/zinc/91/22/24/518912224.db2.gz SPYJSSLHOSNPTJ-FQEVSTJZSA-N 1 0 426.524 2.861 50 30 IFEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccccc2)cc1 ZINC000022802030 519778471 /nfs/dbraw/zinc/77/84/71/519778471.db2.gz MXGOXBMGASMBOO-QHCPKHFHSA-N 1 0 449.551 2.957 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000013688364 524112443 /nfs/dbraw/zinc/11/24/43/524112443.db2.gz RRMRACSJERPNGK-OAQYLSRUSA-N 1 0 440.496 2.852 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000013548991 525387362 /nfs/dbraw/zinc/38/73/62/525387362.db2.gz PNWHZPOBWANDCQ-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1ccc(I)cc1 ZINC000013563027 526815150 /nfs/dbraw/zinc/81/51/50/526815150.db2.gz QDINUEVTYFPISM-UHFFFAOYSA-N 1 0 425.182 2.871 50 30 IFEARO C=CCOC[C@H](O)C[N@@H+]1CCCN(c2ccc(NC(=O)/C=C/c3ccccc3)cn2)CC1 ZINC000034682270 555815934 /nfs/dbraw/zinc/81/59/34/555815934.db2.gz UNYFTXYYQBCFLC-JYLQPTBZSA-N 1 0 436.556 2.809 50 30 IFEARO C=Cn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1 ZINC000013801696 556310564 /nfs/dbraw/zinc/31/05/64/556310564.db2.gz LZNTVNDBYXQWON-UHFFFAOYSA-O 1 0 440.888 2.756 50 30 IFEARO CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C(Br)(Br)[C@@]2(C)S1 ZINC000016693666 556627978 /nfs/dbraw/zinc/62/79/78/556627978.db2.gz OPFYWMWMGJWRJR-CBAPKCEASA-N 1 0 438.252 2.874 50 30 IFEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1OC ZINC000013723879 556719022 /nfs/dbraw/zinc/71/90/22/556719022.db2.gz ALTZLRUIPBTYST-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000019928140 556946020 /nfs/dbraw/zinc/94/60/20/556946020.db2.gz WMJXFSHWZTYKHX-NRFANRHFSA-N 1 0 440.496 2.852 50 30 IFEARO COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000020029646 556968342 /nfs/dbraw/zinc/96/83/42/556968342.db2.gz SMPOXFSREPVDNX-SFHVURJKSA-N 1 0 446.525 2.914 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1OC ZINC000020134903 556988167 /nfs/dbraw/zinc/98/81/67/556988167.db2.gz AHTMWYLLWLIWLB-HXUWFJFHSA-N 1 0 425.485 2.629 50 30 IFEARO CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C(Br)(Br)[C@]2(C)S1 ZINC000003186774 557196511 /nfs/dbraw/zinc/19/65/11/557196511.db2.gz OPFYWMWMGJWRJR-IONNQARKSA-N 1 0 438.252 2.874 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000018209644 557251977 /nfs/dbraw/zinc/25/19/77/557251977.db2.gz TVLKWCCQMVDWTG-LJQANCHMSA-N 1 0 425.485 2.629 50 30 IFEARO COc1ccccc1[C@@H]1C(C(=O)c2c(C)nc3c(C)cccn32)=C(O)C(=O)N1CC[NH+](C)C ZINC000102535679 557345113 /nfs/dbraw/zinc/34/51/13/557345113.db2.gz NTLTXGJJQJDUSU-OBVHCKHUSA-N 1 0 448.523 2.943 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)c1C ZINC000102518410 557351121 /nfs/dbraw/zinc/35/11/21/557351121.db2.gz KHVRBAZUTFQDEZ-ASBZNUFUSA-N 1 0 439.512 2.792 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(OC(C)C)c1 ZINC000102744048 557377009 /nfs/dbraw/zinc/37/70/09/557377009.db2.gz IRACTMRYKLLXLV-YDJIHCHBSA-N 1 0 426.517 2.797 50 30 IFEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c(C)n1 ZINC000102748344 557378911 /nfs/dbraw/zinc/37/89/11/557378911.db2.gz FUQRZOAQEHDGDM-YDJIHCHBSA-N 1 0 435.459 2.941 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c1C ZINC000102861793 557402296 /nfs/dbraw/zinc/40/22/96/557402296.db2.gz YHZPTZNEVRUFTN-WENBPLFZSA-N 1 0 443.475 2.541 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)c1C ZINC000102877882 557407011 /nfs/dbraw/zinc/40/70/11/557407011.db2.gz RMWFFUJFTTUDLS-WENBPLFZSA-N 1 0 443.475 2.541 50 30 IFEARO COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000102932291 557413065 /nfs/dbraw/zinc/41/30/65/557413065.db2.gz JOKLXNJHZWPNNE-LFVOPCPISA-N 1 0 444.484 2.597 50 30 IFEARO C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C ZINC000257346692 568730903 /nfs/dbraw/zinc/73/09/03/568730903.db2.gz LTNKVLZWZNPXCS-WXWOAPRPSA-N 1 0 444.592 2.844 50 30 IFEARO C=CCOc1ccccc1C[N@H+]1CCc2nnc(CNC(=O)c3ccccc3OC)n2CC1 ZINC000014880639 568827460 /nfs/dbraw/zinc/82/74/60/568827460.db2.gz IMHOEVNXUNITMR-UHFFFAOYSA-N 1 0 447.539 2.840 50 30 IFEARO C=CCOc1ccccc1C[N@H+]1CCc2nnc(CNC(=O)Cc3cccc(F)c3)n2CC1 ZINC000019743640 568855100 /nfs/dbraw/zinc/85/51/00/568855100.db2.gz NFSOLSWHCNWJDY-UHFFFAOYSA-N 1 0 449.530 2.899 50 30 IFEARO C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)C[N+](C)(C)C ZINC000245326825 568915041 /nfs/dbraw/zinc/91/50/41/568915041.db2.gz LTNKVLZWZNPXCS-SRUPGKAWSA-N 1 0 444.592 2.844 50 30 IFEARO C=CCN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@H]3C(=O)N(CCCC)C(=O)[C@@H]32)C1=O ZINC000248237542 568919150 /nfs/dbraw/zinc/91/91/50/568919150.db2.gz NCNIDYUNYSXZSI-UYCVCSCRSA-N 1 0 427.570 2.541 50 30 IFEARO CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)[NH+]3CCCCC3)ccc21 ZINC000013007936 569306464 /nfs/dbraw/zinc/30/64/64/569306464.db2.gz DGLLEWPFXXLCQV-HSZRJFAPSA-N 1 0 431.540 2.832 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F ZINC000020219243 569356820 /nfs/dbraw/zinc/35/68/20/569356820.db2.gz SDHVIGFJKFCTKZ-FQEVSTJZSA-N 1 0 426.444 2.737 50 30 IFEARO C=CCN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O ZINC000230036396 569418206 /nfs/dbraw/zinc/41/82/06/569418206.db2.gz NCNIDYUNYSXZSI-NZQNYPKQSA-N 1 0 427.570 2.541 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)c1C ZINC000009007495 569496125 /nfs/dbraw/zinc/49/61/25/569496125.db2.gz XOEUJWURKBSCSD-SFHVURJKSA-N 1 0 429.473 2.541 50 30 IFEARO Cc1oc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000040284999 569498013 /nfs/dbraw/zinc/49/80/13/569498013.db2.gz YGHWLFBGPOJNDR-UHFFFAOYSA-N 1 0 443.529 2.909 50 30 IFEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009241384 569514679 /nfs/dbraw/zinc/51/46/79/569514679.db2.gz CFKWUALGCDTENH-INIZCTEOSA-N 1 0 430.486 2.808 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)c1 ZINC000009328207 569522843 /nfs/dbraw/zinc/52/28/43/569522843.db2.gz CLDGAGPETFKPJO-MRJHHRETSA-N 1 0 440.496 2.696 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009334100 569523171 /nfs/dbraw/zinc/52/31/71/569523171.db2.gz MGQVNTQGJIFEQO-OAQYLSRUSA-N 1 0 434.496 2.791 50 30 IFEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1 ZINC000009350905 569524899 /nfs/dbraw/zinc/52/48/99/569524899.db2.gz ZQRHIXBPOWXKEI-MRJHHRETSA-N 1 0 438.480 2.537 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)c1 ZINC000009460795 569536937 /nfs/dbraw/zinc/53/69/37/569536937.db2.gz YFAZCKZYRQFIQT-NHFXJNLRSA-N 1 0 440.496 2.696 50 30 IFEARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)[NH+](C)C)ccc21 ZINC000013008641 132342130 /nfs/dbraw/zinc/34/21/30/132342130.db2.gz RAGQFWNCHFAYSD-OAQYLSRUSA-N 1 0 439.947 2.952 50 30 IFEARO CCc1nc(N2CCN(C(=O)C[NH2+]Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013609652 132351606 /nfs/dbraw/zinc/35/16/06/132351606.db2.gz AQQMZRFSMGSMMK-UHFFFAOYSA-N 1 0 447.583 2.805 50 30 IFEARO C#CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146884 518305473 /nfs/dbraw/zinc/30/54/73/518305473.db2.gz OXLXTDJXMUYALJ-JTHBVZDNSA-N 1 0 426.488 2.840 50 30 IFEARO CCOCCC[NH+]=C(NCC(=O)N(C)Cc1ccccc1)NCc1ccc(OC)cc1 ZINC000058245885 521678108 /nfs/dbraw/zinc/67/81/08/521678108.db2.gz GODICBLGJRPXGP-UHFFFAOYSA-N 1 0 426.561 2.816 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)c(OC)c1 ZINC000013690941 523556846 /nfs/dbraw/zinc/55/68/46/523556846.db2.gz IXFAAUQDNJYZFS-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000009271342 524110754 /nfs/dbraw/zinc/11/07/54/524110754.db2.gz NWGAWUJYSCEKGS-QGZVFWFLSA-N 1 0 445.541 2.917 50 30 IFEARO COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000013683027 524911414 /nfs/dbraw/zinc/91/14/14/524911414.db2.gz TXYBZIMWUBUVRA-FQEVSTJZSA-N 1 0 442.516 2.574 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013692525 525219918 /nfs/dbraw/zinc/21/99/18/525219918.db2.gz DXOCPRCEXJDYSO-HXUWFJFHSA-N 1 0 426.517 2.576 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000013548993 525221213 /nfs/dbraw/zinc/22/12/13/525221213.db2.gz PNWHZPOBWANDCQ-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2 ZINC000012869684 525348048 /nfs/dbraw/zinc/34/80/48/525348048.db2.gz OPYGUEHXILVUGD-KYYFOFRESA-N 1 0 438.568 2.794 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000012758934 525782109 /nfs/dbraw/zinc/78/21/09/525782109.db2.gz ACXPJDXPMVNWMO-LJQANCHMSA-N 1 0 425.441 2.743 50 30 IFEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccncc1 ZINC000009008971 527092409 /nfs/dbraw/zinc/09/24/09/527092409.db2.gz BLVHBGMDTNECEK-FQEVSTJZSA-N 1 0 433.512 2.876 50 30 IFEARO CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)[NH+]3CCCC3)ccc21 ZINC000009135545 536397242 /nfs/dbraw/zinc/39/72/42/536397242.db2.gz LDLOHFNKAUQRGC-QHCPKHFHSA-N 1 0 431.540 2.832 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000008817053 556218102 /nfs/dbraw/zinc/21/81/02/556218102.db2.gz WWWDBCUXHGFVRS-GOSISDBHSA-N 1 0 445.541 2.917 50 30 IFEARO CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1 ZINC000013801505 556310519 /nfs/dbraw/zinc/31/05/19/556310519.db2.gz GRZDORVAEBLMSC-UHFFFAOYSA-O 1 0 442.904 2.675 50 30 IFEARO COc1ccc(-c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000013690530 556711000 /nfs/dbraw/zinc/71/10/00/556711000.db2.gz YNHRUSOTOWOIPJ-UHFFFAOYSA-N 1 0 447.561 2.760 50 30 IFEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1OC ZINC000013723877 556718957 /nfs/dbraw/zinc/71/89/57/556718957.db2.gz ALTZLRUIPBTYST-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CC[NH+](C)C ZINC000019861536 556933667 /nfs/dbraw/zinc/93/36/67/556933667.db2.gz PHLACLYELRURET-VWLOTQADSA-N 1 0 449.482 2.652 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000019885412 556938160 /nfs/dbraw/zinc/93/81/60/556938160.db2.gz QJPRWFWMMFKTSR-LJQANCHMSA-N 1 0 425.441 2.743 50 30 IFEARO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000019938420 556952583 /nfs/dbraw/zinc/95/25/83/556952583.db2.gz AUKFHJUWASORBO-FQEVSTJZSA-N 1 0 426.469 2.889 50 30 IFEARO COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CC[NH+](C)C ZINC000020219246 556999656 /nfs/dbraw/zinc/99/96/56/556999656.db2.gz SJDFHSZTXHIGKO-OAQYLSRUSA-N 1 0 438.480 2.606 50 30 IFEARO C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC[C@@H]3CCC[N@H+]3CC)cc2)c(=O)c1=O ZINC000033272753 557052768 /nfs/dbraw/zinc/05/27/68/557052768.db2.gz MWRUIRPHMDNXNK-NRFANRHFSA-N 1 0 446.551 2.612 50 30 IFEARO C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024192931 557139915 /nfs/dbraw/zinc/13/99/15/557139915.db2.gz VRTWTGYCHGDTDW-SANMLTNESA-N 1 0 445.519 2.903 50 30 IFEARO C[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)c1ccc(S(N)(=O)=O)cc1 ZINC000014129662 557308110 /nfs/dbraw/zinc/30/81/10/557308110.db2.gz ALJZTLJOXNNOOA-CHWSQXEVSA-N 1 0 432.571 2.681 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1 ZINC000102513839 557350346 /nfs/dbraw/zinc/35/03/46/557350346.db2.gz HUASGRHZLIHGOR-YDJIHCHBSA-N 1 0 442.537 2.901 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1 ZINC000102727417 557370299 /nfs/dbraw/zinc/37/02/99/557370299.db2.gz MJEZRTVICQSSGL-NHFXJNLRSA-N 1 0 426.444 2.580 50 30 IFEARO COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000102735460 557373147 /nfs/dbraw/zinc/37/31/47/557373147.db2.gz BGFQGEMVBXJTLQ-NHFXJNLRSA-N 1 0 440.496 2.696 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102735489 557373273 /nfs/dbraw/zinc/37/32/73/557373273.db2.gz RCIWYLSOEOZJQO-NHFXJNLRSA-N 1 0 428.460 2.826 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102735884 557373379 /nfs/dbraw/zinc/37/33/79/557373379.db2.gz KNYYOIVNTWGRKQ-YDJIHCHBSA-N 1 0 428.460 2.826 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102745241 557377630 /nfs/dbraw/zinc/37/76/30/557377630.db2.gz ZHOJHNIEVWNKJL-YDJIHCHBSA-N 1 0 428.460 2.826 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102876004 557397257 /nfs/dbraw/zinc/39/72/57/557397257.db2.gz ZKQNGPGKSCMTBH-YDJIHCHBSA-N 1 0 440.496 2.696 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000102864908 557404049 /nfs/dbraw/zinc/40/40/49/557404049.db2.gz WLBNDGDFHJLZME-YDJIHCHBSA-N 1 0 439.468 2.895 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cnn1-c1ccccc1 ZINC000102879424 557407535 /nfs/dbraw/zinc/40/75/35/557407535.db2.gz XYSNMVDDCBZGBE-HOGKFDNTSA-N 1 0 445.523 2.949 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102931246 557412733 /nfs/dbraw/zinc/41/27/33/557412733.db2.gz JWSFWLZVDYCBJI-NHFXJNLRSA-N 1 0 439.468 2.977 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000016731260 568792576 /nfs/dbraw/zinc/79/25/76/568792576.db2.gz DLSBAQFZQBJVEV-LJQANCHMSA-N 1 0 443.431 2.882 50 30 IFEARO CN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000014541886 568826383 /nfs/dbraw/zinc/82/63/83/568826383.db2.gz LKWHWJNZOUKEKQ-UHFFFAOYSA-N 1 0 446.551 2.633 50 30 IFEARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)[NH+]3CCCCC3)ccc21 ZINC000013007937 569306452 /nfs/dbraw/zinc/30/64/52/569306452.db2.gz DGLLEWPFXXLCQV-QHCPKHFHSA-N 1 0 431.540 2.832 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)c1C ZINC000009174872 569509686 /nfs/dbraw/zinc/50/96/86/569509686.db2.gz VCRJNAMRARMWPS-FQEVSTJZSA-N 1 0 439.512 2.948 50 30 IFEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009186445 569510157 /nfs/dbraw/zinc/51/01/57/569510157.db2.gz CFKWUALGCDTENH-MRXNPFEDSA-N 1 0 430.486 2.808 50 30 IFEARO C#CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146881 518305341 /nfs/dbraw/zinc/30/53/41/518305341.db2.gz OXLXTDJXMUYALJ-GMAHTHKFSA-N 1 0 426.488 2.840 50 30 IFEARO C=CCN1C(=O)N[C@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CC[NH+](C)CC1 ZINC000035991416 518841506 /nfs/dbraw/zinc/84/15/06/518841506.db2.gz VAVUWKBVAJLPRK-HXUWFJFHSA-N 1 0 432.952 2.657 50 30 IFEARO C=CCOc1ccccc1C[NH2+][C@@H]1C[C@@H](C(=O)NCCOC)N(C2Cc3ccccc3C2)C1 ZINC000020997491 519073356 /nfs/dbraw/zinc/07/33/56/519073356.db2.gz YNIVLRCKSSCDKE-NOZRDPDXSA-N 1 0 449.595 2.714 50 30 IFEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]CCCN1CCCC1=O)C2 ZINC000014745339 519287095 /nfs/dbraw/zinc/28/70/95/519287095.db2.gz BNXRNISNKULBHX-IBGZPJMESA-N 1 0 427.593 2.545 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102525894 523373391 /nfs/dbraw/zinc/37/33/91/523373391.db2.gz NPAVECWUSWWFIA-YDJIHCHBSA-N 1 0 439.468 2.895 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000013689565 524109275 /nfs/dbraw/zinc/10/92/75/524109275.db2.gz ZHEWOMDQLTWSAF-LJQANCHMSA-N 1 0 442.516 2.574 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000009328205 525758865 /nfs/dbraw/zinc/75/88/65/525758865.db2.gz CLDGAGPETFKPJO-JBCNATCCSA-N 1 0 440.496 2.696 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000012758940 525783176 /nfs/dbraw/zinc/78/31/76/525783176.db2.gz ACXPJDXPMVNWMO-IBGZPJMESA-N 1 0 425.441 2.743 50 30 IFEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC(C)C)c2)c(C)n1 ZINC000102742244 527218614 /nfs/dbraw/zinc/21/86/14/527218614.db2.gz TUMQDJZSBLVRGP-JBCNATCCSA-N 1 0 438.528 2.864 50 30 IFEARO COC(=O)c1ccc(CSc2nc(N3CC[NH2+]CC3)c3c(c2C#N)CC(C)(C)OC3)o1 ZINC000009575651 536711729 /nfs/dbraw/zinc/71/17/29/536711729.db2.gz DPFFABLOTHTGDD-UHFFFAOYSA-N 1 0 442.541 2.886 50 30 IFEARO COc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000252621808 556692937 /nfs/dbraw/zinc/69/29/37/556692937.db2.gz NHDFFRKHODCVLU-SFHVURJKSA-N 1 0 425.514 2.685 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013721430 556717091 /nfs/dbraw/zinc/71/70/91/556717091.db2.gz ORKAGOLUDOZJAY-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3)ccc21 ZINC000013728038 556720589 /nfs/dbraw/zinc/72/05/89/556720589.db2.gz RPUMTCXZWMFJHC-FQEVSTJZSA-N 1 0 435.480 2.662 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(OC(C)C)cc1 ZINC000013732317 556720821 /nfs/dbraw/zinc/72/08/21/556720821.db2.gz DLHOXEZHCFAAEH-FQEVSTJZSA-N 1 0 426.517 2.954 50 30 IFEARO COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000020029647 556968355 /nfs/dbraw/zinc/96/83/55/556968355.db2.gz SMPOXFSREPVDNX-GOSISDBHSA-N 1 0 446.525 2.914 50 30 IFEARO CC[NH+](CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccccc1 ZINC000024840139 557173177 /nfs/dbraw/zinc/17/31/77/557173177.db2.gz YRLLBSOYIYGIRR-OAQYLSRUSA-N 1 0 428.558 2.691 50 30 IFEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102535061 557344806 /nfs/dbraw/zinc/34/48/06/557344806.db2.gz DTKNDUUPJMDWEK-QOJBNDRUSA-N 1 0 449.467 2.534 50 30 IFEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102539913 557346618 /nfs/dbraw/zinc/34/66/18/557346618.db2.gz SHJZFBHBTBIFDF-SELCWUDQSA-N 1 0 445.541 2.760 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102510530 557349815 /nfs/dbraw/zinc/34/98/15/557349815.db2.gz UAHPLTZHDCMUCQ-NHFXJNLRSA-N 1 0 439.468 2.895 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c(OC)c1 ZINC000102736649 557370911 /nfs/dbraw/zinc/37/09/11/557370911.db2.gz ONEXOVQTCVGXLL-YDJIHCHBSA-N 1 0 428.460 2.826 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000102746103 557378004 /nfs/dbraw/zinc/37/80/04/557378004.db2.gz KVZLDACPUKYRMO-YDJIHCHBSA-N 1 0 426.517 2.797 50 30 IFEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1 ZINC000102746519 557378510 /nfs/dbraw/zinc/37/85/10/557378510.db2.gz DGYAUFYVYZQPSH-NHFXJNLRSA-N 1 0 437.475 2.885 50 30 IFEARO COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCn1ccnc1 ZINC000102737416 557379485 /nfs/dbraw/zinc/37/94/85/557379485.db2.gz BGUUKCBCIJRSSC-YDJIHCHBSA-N 1 0 435.484 2.744 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)c1C ZINC000102750865 557382876 /nfs/dbraw/zinc/38/28/76/557382876.db2.gz RFSNTXQDBVBNSE-CQGUWYRNSA-N 1 0 445.541 2.853 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102864476 557404030 /nfs/dbraw/zinc/40/40/30/557404030.db2.gz BITKXFVPFFYMNJ-PGVNHDJNSA-N 1 0 448.523 2.943 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cnn1-c1ccccc1 ZINC000102877326 557406711 /nfs/dbraw/zinc/40/67/11/557406711.db2.gz CPPGGGBOAMAYOS-MRJHHRETSA-N 1 0 431.496 2.559 50 30 IFEARO COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102931346 557412727 /nfs/dbraw/zinc/41/27/27/557412727.db2.gz BCCVOQYGVCSTBJ-HVESIFNPSA-N 1 0 443.525 2.530 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000016731269 568792590 /nfs/dbraw/zinc/79/25/90/568792590.db2.gz WXPZTBXGXQEWGS-IBGZPJMESA-N 1 0 443.431 2.882 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1c(F)ccc(C)c1F)C2 ZINC000014537238 568826412 /nfs/dbraw/zinc/82/64/12/568826412.db2.gz KABOOKHZIYCFJF-MRXNPFEDSA-N 1 0 430.499 2.775 50 30 IFEARO C=CCOc1ccccc1C[N@H+]1CCc2nnc(CNC(=O)CCc3cccnc3)n2CC1 ZINC000019837916 568855315 /nfs/dbraw/zinc/85/53/15/568855315.db2.gz SSBHKDQGRIGVKD-UHFFFAOYSA-N 1 0 446.555 2.545 50 30 IFEARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000002096628 569179264 /nfs/dbraw/zinc/17/92/64/569179264.db2.gz YOBKNLPGHFIFPD-IOPHYCJLSA-N 1 0 435.568 2.965 50 30 IFEARO C[C@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CCCCC2)c1ccc(S(N)(=O)=O)cc1 ZINC000057355143 569431486 /nfs/dbraw/zinc/43/14/86/569431486.db2.gz IEDRLTLGDZPALK-ZDUSSCGKSA-N 1 0 432.571 2.825 50 30 IFEARO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(N2CC[NH+](CC3CC3)CC2)c1 ZINC000058050185 569445910 /nfs/dbraw/zinc/44/59/10/569445910.db2.gz CWGCLTOANQTTLA-UHFFFAOYSA-N 1 0 433.556 2.967 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1OC ZINC000008904979 569484604 /nfs/dbraw/zinc/48/46/04/569484604.db2.gz UPCYCRDABLMZGR-YDJIHCHBSA-N 1 0 428.485 2.979 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1OC ZINC000008904981 569484619 /nfs/dbraw/zinc/48/46/19/569484619.db2.gz UPCYCRDABLMZGR-NHFXJNLRSA-N 1 0 428.485 2.979 50 30 IFEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1 ZINC000009350904 569524913 /nfs/dbraw/zinc/52/49/13/569524913.db2.gz ZQRHIXBPOWXKEI-JBCNATCCSA-N 1 0 438.480 2.537 50 30 IFEARO C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCC[NH+](C(C)C)C(C)C)c1 ZINC000012911422 518954463 /nfs/dbraw/zinc/95/44/63/518954463.db2.gz ZATSXSQUMHXXJO-UHFFFAOYSA-N 1 0 446.411 2.762 50 30 IFEARO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([NH2+]Cc1ccc(Cl)cc1)C2 ZINC000014537837 519288830 /nfs/dbraw/zinc/28/88/30/519288830.db2.gz DPEJSTQIIUIWKD-IBGZPJMESA-N 1 0 427.980 2.757 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)o2)c1C ZINC000102530893 521357366 /nfs/dbraw/zinc/35/73/66/521357366.db2.gz MHDQWSHNQYHBHI-WENBPLFZSA-N 1 0 443.500 2.693 50 30 IFEARO CCOC(=O)c1ccc2c(c1)[n+](CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c(C)n2CC ZINC000009441121 521531841 /nfs/dbraw/zinc/53/18/41/521531841.db2.gz FRRXQIYTGLYBIG-UHFFFAOYSA-O 1 0 441.464 2.989 50 30 IFEARO COc1cc(/[NH+]=C(\C)N(C)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1 ZINC000012351076 522013446 /nfs/dbraw/zinc/01/34/46/522013446.db2.gz GCFSQBXLLLFCKE-KGENOOAVSA-N 1 0 436.490 2.572 50 30 IFEARO CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000025179988 522244669 /nfs/dbraw/zinc/24/46/69/522244669.db2.gz JKQADUHOWCRPSC-HXUWFJFHSA-N 1 0 443.931 2.566 50 30 IFEARO COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000019957411 522956086 /nfs/dbraw/zinc/95/60/86/522956086.db2.gz ZWORKOLPHOEFBP-IBGZPJMESA-N 1 0 444.484 2.835 50 30 IFEARO COc1ccc(-c2csc(C3=C(N)N(CC(C)(C)C[NH+](C)C)CC3=O)n2)cc1OC ZINC000013014458 523162239 /nfs/dbraw/zinc/16/22/39/523162239.db2.gz KXZLQFFBXRPSGK-UHFFFAOYSA-N 1 0 430.574 2.927 50 30 IFEARO COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000059860549 523971315 /nfs/dbraw/zinc/97/13/15/523971315.db2.gz FIXHZJOAPUMNOS-FQEVSTJZSA-N 1 0 445.523 2.749 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000013684440 524170372 /nfs/dbraw/zinc/17/03/72/524170372.db2.gz ZHUSMFDDGYQBJM-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1OC ZINC000102738681 524297366 /nfs/dbraw/zinc/29/73/66/524297366.db2.gz VZWMBZYXQJUWFQ-YDJIHCHBSA-N 1 0 428.460 2.826 50 30 IFEARO Cc1ccc(S(=O)(=O)NC2=C([n+]3ccn(C(C)C)c3)C(=O)c3ccccc3C2=O)cc1 ZINC000013582520 525561617 /nfs/dbraw/zinc/56/16/17/525561617.db2.gz LAPGLDLXXBEQNK-UHFFFAOYSA-O 1 0 436.513 2.891 50 30 IFEARO N#CCn1c(CN2CC[NH+](C[C@@H]3CCCO3)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000022918965 526487239 /nfs/dbraw/zinc/48/72/39/526487239.db2.gz XXGLKCDRTYUWPZ-IBGZPJMESA-N 1 0 449.580 2.945 50 30 IFEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000013691382 527605515 /nfs/dbraw/zinc/60/55/15/527605515.db2.gz RHOMINNTNFRYBP-OAQYLSRUSA-N 1 0 440.544 2.964 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008744144 556208463 /nfs/dbraw/zinc/20/84/63/556208463.db2.gz WQESOXDJAKVMRN-LFVOPCPISA-N 1 0 425.441 2.587 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)c(OC)c1 ZINC000013734910 556721917 /nfs/dbraw/zinc/72/19/17/556721917.db2.gz SACSHUWPAFQQAR-HXUWFJFHSA-N 1 0 425.485 2.629 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000019928137 556946125 /nfs/dbraw/zinc/94/61/25/556946125.db2.gz WMJXFSHWZTYKHX-OAQYLSRUSA-N 1 0 440.496 2.852 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1OC ZINC000020134907 556988157 /nfs/dbraw/zinc/98/81/57/556988157.db2.gz AHTMWYLLWLIWLB-FQEVSTJZSA-N 1 0 425.485 2.629 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c1C ZINC000020219365 556999651 /nfs/dbraw/zinc/99/96/51/556999651.db2.gz WDURLBMDKTXOBJ-HXUWFJFHSA-N 1 0 439.512 2.866 50 30 IFEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102483494 557330863 /nfs/dbraw/zinc/33/08/63/557330863.db2.gz NWEFJLLROZIAPA-NHFXJNLRSA-N 1 0 428.485 2.979 50 30 IFEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccnc1 ZINC000102502401 557338949 /nfs/dbraw/zinc/33/89/49/557338949.db2.gz YTNBVBWQQJHEQE-ASBZNUFUSA-N 1 0 433.512 2.720 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccco1 ZINC000102512557 557350326 /nfs/dbraw/zinc/35/03/26/557350326.db2.gz QNNQTSIRENJCQG-WENBPLFZSA-N 1 0 443.500 2.775 50 30 IFEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102512503 557350371 /nfs/dbraw/zinc/35/03/71/557350371.db2.gz REGFQRGYKZYISQ-IBOXJLQUSA-N 1 0 430.486 2.651 50 30 IFEARO COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000102735456 557373199 /nfs/dbraw/zinc/37/31/99/557373199.db2.gz BGFQGEMVBXJTLQ-YDJIHCHBSA-N 1 0 440.496 2.696 50 30 IFEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000102740661 557375969 /nfs/dbraw/zinc/37/59/69/557375969.db2.gz WVAXFBFSBAESHN-JBCNATCCSA-N 1 0 440.544 2.807 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000102873745 557396255 /nfs/dbraw/zinc/39/62/55/557396255.db2.gz ZZYQVRJWDIMIKY-GROYHEBESA-N 1 0 445.541 2.760 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000104210292 557453343 /nfs/dbraw/zinc/45/33/43/557453343.db2.gz NFXUQNFKGKWLBG-NHFXJNLRSA-N 1 0 428.460 2.826 50 30 IFEARO CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)[NH+](C)C)ccc21 ZINC000008963922 569491180 /nfs/dbraw/zinc/49/11/80/569491180.db2.gz NLECMZMAUPHZBS-FQEVSTJZSA-N 1 0 425.920 2.562 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)c1C ZINC000009008689 569496252 /nfs/dbraw/zinc/49/62/52/569496252.db2.gz XOEUJWURKBSCSD-GOSISDBHSA-N 1 0 429.473 2.541 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)c1C ZINC000009122910 569504193 /nfs/dbraw/zinc/50/41/93/569504193.db2.gz DBSCGYWCAZAROJ-IBGZPJMESA-N 1 0 443.475 2.697 50 30 IFEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036150980 518984921 /nfs/dbraw/zinc/98/49/21/518984921.db2.gz LJCFDMPOKINHTF-NRFANRHFSA-N 1 0 445.560 2.580 50 30 IFEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036150984 518991054 /nfs/dbraw/zinc/99/10/54/518991054.db2.gz LJCFDMPOKINHTF-OAQYLSRUSA-N 1 0 445.560 2.580 50 30 IFEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CCCc1ccncc1)C2 ZINC000014749326 519288209 /nfs/dbraw/zinc/28/82/09/519288209.db2.gz UMMGVNUWHHTILZ-IBGZPJMESA-N 1 0 425.602 2.733 50 30 IFEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]Cc1cccc(OC)c1)C2 ZINC000014536695 519288553 /nfs/dbraw/zinc/28/85/53/519288553.db2.gz AJPZFZRIBSIPKJ-SFHVURJKSA-N 1 0 426.586 2.914 50 30 IFEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(CO)o3)CC2)C1=O ZINC000012155693 519339839 /nfs/dbraw/zinc/33/98/39/519339839.db2.gz CFHTZHHIIKESHZ-SANMLTNESA-N 1 0 449.551 2.931 50 30 IFEARO CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1 ZINC000060272674 522256006 /nfs/dbraw/zinc/25/60/06/522256006.db2.gz PNXBTYOHQMYNNF-UHFFFAOYSA-N 1 0 449.531 2.800 50 30 in-vitro IFEARO COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013684604 524744981 /nfs/dbraw/zinc/74/49/81/524744981.db2.gz JQAIAHIADMKRBL-HXUWFJFHSA-N 1 0 426.517 2.576 50 30 IFEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2 ZINC000012869691 525347536 /nfs/dbraw/zinc/34/75/36/525347536.db2.gz OPYGUEHXILVUGD-VPFAPWQOSA-N 1 0 438.568 2.794 50 30 IFEARO C=CCOC[C@@H](O)C[N@@H+]1CCCN(c2ccc(NC(=O)/C=C/c3ccccc3)cn2)CC1 ZINC000034682271 555816032 /nfs/dbraw/zinc/81/60/32/555816032.db2.gz UNYFTXYYQBCFLC-SRLUVNLFSA-N 1 0 436.556 2.809 50 30 IFEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NCc1ccc2c(c1)OCO2 ZINC000032776970 556327275 /nfs/dbraw/zinc/32/72/75/556327275.db2.gz WQJIIUWLWVILBA-UHFFFAOYSA-N 1 0 443.573 2.630 50 30 IFEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc(C(=O)NC)cc1 ZINC000032777119 556327872 /nfs/dbraw/zinc/32/78/72/556327872.db2.gz XVQBSCRAJQCDMZ-UHFFFAOYSA-N 1 0 442.589 2.583 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000013732201 556720751 /nfs/dbraw/zinc/72/07/51/556720751.db2.gz SPDGIWKUTVDAQT-FQEVSTJZSA-N 1 0 442.516 2.574 50 30 IFEARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000061997542 556763663 /nfs/dbraw/zinc/76/36/63/556763663.db2.gz YOBKNLPGHFIFPD-ANRVEWNMSA-N 1 0 435.568 2.965 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000019885414 556938226 /nfs/dbraw/zinc/93/82/26/556938226.db2.gz QJPRWFWMMFKTSR-IBGZPJMESA-N 1 0 425.441 2.743 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000019973873 556956780 /nfs/dbraw/zinc/95/67/80/556956780.db2.gz VNAOUJKPCMBCBO-NRFANRHFSA-N 1 0 440.496 2.852 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020119902 556987362 /nfs/dbraw/zinc/98/73/62/556987362.db2.gz VHCASVUWSDYUST-OAQYLSRUSA-N 1 0 440.496 2.852 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)cc1OC ZINC000020229030 557001753 /nfs/dbraw/zinc/00/17/53/557001753.db2.gz YLVZPWQZAHJOLI-FQEVSTJZSA-N 1 0 425.485 2.629 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)cc1OC ZINC000020229028 557001762 /nfs/dbraw/zinc/00/17/62/557001762.db2.gz YLVZPWQZAHJOLI-HXUWFJFHSA-N 1 0 425.485 2.629 50 30 IFEARO CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CC[NH+](C)C ZINC000020358365 557011566 /nfs/dbraw/zinc/01/15/66/557011566.db2.gz FTNBTTWFVSCNHR-XMMPIXPASA-N 1 0 437.496 2.639 50 30 IFEARO COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000100496364 557262384 /nfs/dbraw/zinc/26/23/84/557262384.db2.gz NHDFFRKHODCVLU-ZMPUUUETSA-N 1 0 425.514 2.685 50 30 IFEARO C[C@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)c1ccc(S(N)(=O)=O)cc1 ZINC000014129660 557308199 /nfs/dbraw/zinc/30/81/99/557308199.db2.gz ALJZTLJOXNNOOA-OLZOCXBDSA-N 1 0 432.571 2.681 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)c1C ZINC000102518419 557351062 /nfs/dbraw/zinc/35/10/62/557351062.db2.gz KHVRBAZUTFQDEZ-QOJBNDRUSA-N 1 0 439.512 2.792 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1 ZINC000102727415 557370325 /nfs/dbraw/zinc/37/03/25/557370325.db2.gz MJEZRTVICQSSGL-YDJIHCHBSA-N 1 0 426.444 2.580 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2OC)cc1F ZINC000102743396 557376739 /nfs/dbraw/zinc/37/67/39/557376739.db2.gz JCIRFMWIUCSWNF-NHFXJNLRSA-N 1 0 428.460 2.826 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102745246 557377726 /nfs/dbraw/zinc/37/77/26/557377726.db2.gz ZHOJHNIEVWNKJL-NHFXJNLRSA-N 1 0 428.460 2.826 50 30 IFEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1 ZINC000102746524 557378432 /nfs/dbraw/zinc/37/84/32/557378432.db2.gz DGYAUFYVYZQPSH-YDJIHCHBSA-N 1 0 437.475 2.885 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102876006 557397292 /nfs/dbraw/zinc/39/72/92/557397292.db2.gz ZKQNGPGKSCMTBH-NHFXJNLRSA-N 1 0 440.496 2.696 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102864477 557403918 /nfs/dbraw/zinc/40/39/18/557403918.db2.gz BITKXFVPFFYMNJ-OBVHCKHUSA-N 1 0 448.523 2.943 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102868961 557404610 /nfs/dbraw/zinc/40/46/10/557404610.db2.gz PXFRFYUUWBGMLL-JBCNATCCSA-N 1 0 440.496 2.696 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102931244 557412703 /nfs/dbraw/zinc/41/27/03/557412703.db2.gz JWSFWLZVDYCBJI-YDJIHCHBSA-N 1 0 439.468 2.977 50 30 IFEARO C=C(C)CNC(N[C@@H]1CCC[N@@H+](C2CCCCC2)C1)=C(C#N)C(=O)Nc1ccnn1C ZINC000225505204 557731499 /nfs/dbraw/zinc/73/14/99/557731499.db2.gz JKIOKOGAHVVYKD-QUCCMNQESA-N 1 0 425.581 2.860 50 30 IFEARO Cc1cc(C)c[n+](C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)c1 ZINC000002349775 562927073 /nfs/dbraw/zinc/92/70/73/562927073.db2.gz ZXXPMGKOKDTHSK-UHFFFAOYSA-O 1 0 425.511 2.879 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)o2)c1C ZINC000004039827 562941296 /nfs/dbraw/zinc/94/12/96/562941296.db2.gz DCNVTVDGZBNHNZ-LJQANCHMSA-N 1 0 443.500 2.850 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000009271341 562968641 /nfs/dbraw/zinc/96/86/41/562968641.db2.gz NWGAWUJYSCEKGS-KRWDZBQOSA-N 1 0 445.541 2.917 50 30 IFEARO COCC[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 ZINC000012030324 568821356 /nfs/dbraw/zinc/82/13/56/568821356.db2.gz CDENKPAFENIPSB-XMMPIXPASA-N 1 0 442.600 2.789 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1c(F)ccc(C)c1F)C2 ZINC000014537239 568826406 /nfs/dbraw/zinc/82/64/06/568826406.db2.gz KABOOKHZIYCFJF-INIZCTEOSA-N 1 0 430.499 2.775 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1ccccc1Cl)C2 ZINC000014746840 568827078 /nfs/dbraw/zinc/82/70/78/568827078.db2.gz MQBYZKWUZHSEPL-GOSISDBHSA-N 1 0 428.964 2.885 50 30 IFEARO CC(C)[NH+]1CCC(N2CC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)CC1 ZINC000104630099 568837338 /nfs/dbraw/zinc/83/73/38/568837338.db2.gz CYWFRRRHQIWAKA-RUZDIDTESA-N 1 0 427.633 2.550 50 30 IFEARO N#Cc1cc(S(=O)(=O)Nc2ccccc2C[N@H+]2CCC[C@H](C(N)=O)C2)ccc1Cl ZINC000170617470 569147388 /nfs/dbraw/zinc/14/73/88/569147388.db2.gz LEKMGXGYOPTTPG-HNNXBMFYSA-N 1 0 432.933 2.710 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(O)c2)cc1OC ZINC000020231333 569356955 /nfs/dbraw/zinc/35/69/55/569356955.db2.gz ZQTGCWRXNNPCFU-OAQYLSRUSA-N 1 0 440.496 2.939 50 30 IFEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008817611 569476930 /nfs/dbraw/zinc/47/69/30/569476930.db2.gz DMBDAPKBCVHERW-MRXNPFEDSA-N 1 0 430.486 2.808 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)c1C ZINC000008836631 569478091 /nfs/dbraw/zinc/47/80/91/569478091.db2.gz XQYOQGSMUALGTQ-QOJBNDRUSA-N 1 0 439.512 2.710 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008903313 569484513 /nfs/dbraw/zinc/48/45/13/569484513.db2.gz LCTBXBZCYRJTMU-JBCNATCCSA-N 1 0 440.496 2.696 50 30 IFEARO CC[N@@H+]1CCC[C@H]1CN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N ZINC000009050726 569498578 /nfs/dbraw/zinc/49/85/78/569498578.db2.gz WIHOJEFUBISFOZ-HNNXBMFYSA-N 1 0 428.558 2.824 50 30 IFEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccnc1 ZINC000009273326 569518083 /nfs/dbraw/zinc/51/80/83/569518083.db2.gz YNSGPLQLBCHSJC-HXUWFJFHSA-N 1 0 433.512 2.876 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009334099 569523177 /nfs/dbraw/zinc/52/31/77/569523177.db2.gz MGQVNTQGJIFEQO-NRFANRHFSA-N 1 0 434.496 2.791 50 30 IFEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1 ZINC000009374320 569527082 /nfs/dbraw/zinc/52/70/82/569527082.db2.gz PXWUAUZZCCOSAC-MRJHHRETSA-N 1 0 440.471 2.970 50 30 IFEARO C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CC[NH+](C)CC1 ZINC000035991417 518841713 /nfs/dbraw/zinc/84/17/13/518841713.db2.gz VAVUWKBVAJLPRK-FQEVSTJZSA-N 1 0 432.952 2.657 50 30 IFEARO C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057054002 518923447 /nfs/dbraw/zinc/92/34/47/518923447.db2.gz SPYJSSLHOSNPTJ-HXUWFJFHSA-N 1 0 426.524 2.861 50 30 IFEARO C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CC[NH2+][C@@H](CC)C3)nc2c1=O ZINC000072473762 519150260 /nfs/dbraw/zinc/15/02/60/519150260.db2.gz DGYWYGPDXQRHGF-HNNXBMFYSA-N 1 0 425.920 2.826 50 30 IFEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(CO)o3)CC2)C1=O ZINC000012155697 519342449 /nfs/dbraw/zinc/34/24/49/519342449.db2.gz CFHTZHHIIKESHZ-AREMUKBSSA-N 1 0 449.551 2.931 50 30 IFEARO CCOC(=O)c1ccc(NC(=O)[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1 ZINC000009033132 521512229 /nfs/dbraw/zinc/51/22/29/521512229.db2.gz SPBIBRXNKOQCQB-LJQANCHMSA-O 1 0 427.477 2.913 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c(OC)c1 ZINC000013690940 523556391 /nfs/dbraw/zinc/55/63/91/523556391.db2.gz IXFAAUQDNJYZFS-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000020229841 525783724 /nfs/dbraw/zinc/78/37/24/525783724.db2.gz BRXAOGZLIXAVDQ-IBGZPJMESA-N 1 0 425.441 2.743 50 30 IFEARO C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C ZINC000257346693 525914141 /nfs/dbraw/zinc/91/41/41/525914141.db2.gz LTNKVLZWZNPXCS-YXKHNTTNSA-N 1 0 444.592 2.844 50 30 IFEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000032777001 556327214 /nfs/dbraw/zinc/32/72/14/556327214.db2.gz UREHTQODQIGYMC-UHFFFAOYSA-N 1 0 429.546 2.952 50 30 IFEARO N#C[C@H](c1ccccc1)N1CC[NH+](CCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000072308155 556564434 /nfs/dbraw/zinc/56/44/34/556564434.db2.gz BOIJAGAEZWXOHV-XMMPIXPASA-N 1 0 435.547 2.747 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C ZINC000016946265 556649905 /nfs/dbraw/zinc/64/99/05/556649905.db2.gz FALLPRYNWDEPJE-NRFANRHFSA-N 1 0 440.496 2.858 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000013722271 556717434 /nfs/dbraw/zinc/71/74/34/556717434.db2.gz XXPICKPCINJYGF-QGZVFWFLSA-N 1 0 447.333 2.929 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(F)c2)c(OC)c1 ZINC000013734416 556722450 /nfs/dbraw/zinc/72/24/50/556722450.db2.gz VWQLEGLQVPWRRK-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)c(OC)c1 ZINC000013736535 556722658 /nfs/dbraw/zinc/72/26/58/556722658.db2.gz YCHFSZCHJWVPIT-FQEVSTJZSA-N 1 0 425.485 2.629 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000020029183 556968143 /nfs/dbraw/zinc/96/81/43/556968143.db2.gz INNPULHEBQHBNL-FQEVSTJZSA-N 1 0 440.496 2.852 50 30 IFEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102542208 557348305 /nfs/dbraw/zinc/34/83/05/557348305.db2.gz MBYHQFFFABPUDT-IBOXJLQUSA-N 1 0 430.486 2.651 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102510540 557349797 /nfs/dbraw/zinc/34/97/97/557349797.db2.gz UAHPLTZHDCMUCQ-YDJIHCHBSA-N 1 0 439.468 2.895 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1 ZINC000102513831 557350374 /nfs/dbraw/zinc/35/03/74/557350374.db2.gz HUASGRHZLIHGOR-NHFXJNLRSA-N 1 0 442.537 2.901 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccccn1 ZINC000102713090 557374566 /nfs/dbraw/zinc/37/45/66/557374566.db2.gz DMSUAMDLGJWTBB-MRJHHRETSA-N 1 0 439.512 2.862 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)c1C ZINC000004039825 562941265 /nfs/dbraw/zinc/94/12/65/562941265.db2.gz DCNVTVDGZBNHNZ-IBGZPJMESA-N 1 0 443.500 2.850 50 30 IFEARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1 ZINC000008660939 562960299 /nfs/dbraw/zinc/96/02/99/562960299.db2.gz UGWYGLOIDCFFRA-UHFFFAOYSA-N 1 0 437.584 2.679 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)c1C ZINC000009240467 562968440 /nfs/dbraw/zinc/96/84/40/562968440.db2.gz VOHDIEKXAIWLGG-KRWDZBQOSA-N 1 0 431.514 2.620 50 30 IFEARO C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCC(C)CC2)c1 ZINC000025382122 568655587 /nfs/dbraw/zinc/65/55/87/568655587.db2.gz YYWIJTLYDFINLW-FQEVSTJZSA-N 1 0 445.610 2.863 50 30 IFEARO C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C ZINC000257346691 568730787 /nfs/dbraw/zinc/73/07/87/568730787.db2.gz LTNKVLZWZNPXCS-TVVUAWPRSA-N 1 0 444.592 2.844 50 30 IFEARO C=CCN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@H]32)C1=O ZINC000014943544 568827656 /nfs/dbraw/zinc/82/76/56/568827656.db2.gz NCNIDYUNYSXZSI-LDQAXMLRSA-N 1 0 427.570 2.541 50 30 IFEARO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000014944823 568827896 /nfs/dbraw/zinc/82/78/96/568827896.db2.gz UWZWMUVFZUQWAW-YGWSKSRPSA-N 1 0 443.503 2.707 50 30 IFEARO CC[NH+](CC)CCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 ZINC000006143457 568845624 /nfs/dbraw/zinc/84/56/24/568845624.db2.gz NYYQFVGWAKWPGE-UHFFFAOYSA-N 1 0 433.512 2.778 50 30 IFEARO Cc1cc(=O)n2c3ccccc3n(C[C@H](O)C[NH+]3CCN(c4ccccc4)CC3)c2c1C#N ZINC000020029306 569332447 /nfs/dbraw/zinc/33/24/47/569332447.db2.gz LQBQUDVXHYCZOO-OAQYLSRUSA-N 1 0 441.535 2.617 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(F)cc1 ZINC000020231381 569357068 /nfs/dbraw/zinc/35/70/68/569357068.db2.gz AGZMEWBPBJEBHB-FQEVSTJZSA-N 1 0 426.444 2.737 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020391286 569363352 /nfs/dbraw/zinc/36/33/52/569363352.db2.gz HJQSTOQLGMWRAR-FQEVSTJZSA-N 1 0 425.485 2.629 50 30 IFEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008817610 569476899 /nfs/dbraw/zinc/47/68/99/569476899.db2.gz DMBDAPKBCVHERW-INIZCTEOSA-N 1 0 430.486 2.808 50 30 IFEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009007820 569496221 /nfs/dbraw/zinc/49/62/21/569496221.db2.gz QTFHUOXFEWJEJW-GOSISDBHSA-N 1 0 445.541 2.917 50 30 IFEARO Cc1oc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040287678 569498256 /nfs/dbraw/zinc/49/82/56/569498256.db2.gz GIMZFDJCPVASRV-UHFFFAOYSA-N 1 0 429.502 2.913 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(F)c2)c1C ZINC000009177769 569509790 /nfs/dbraw/zinc/50/97/90/569509790.db2.gz DBMSADYVAVZKDM-IBGZPJMESA-N 1 0 443.475 2.697 50 30 IFEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009186657 569510289 /nfs/dbraw/zinc/51/02/89/569510289.db2.gz UETWEOAEAUBJMO-NHFXJNLRSA-N 1 0 428.460 2.826 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009236283 569514173 /nfs/dbraw/zinc/51/41/73/569514173.db2.gz YVPZZKLEDHRVGG-JBCNATCCSA-N 1 0 439.512 2.862 50 30 IFEARO CC[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1 ZINC000009348062 569524416 /nfs/dbraw/zinc/52/44/16/569524416.db2.gz WHVYPISLEKFSTG-FQEVSTJZSA-N 1 0 428.540 2.738 50 30 IFEARO CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)[NH+]3CCCC3)ccc21 ZINC000009135542 132306251 /nfs/dbraw/zinc/30/62/51/132306251.db2.gz LDLOHFNKAUQRGC-HSZRJFAPSA-N 1 0 431.540 2.832 50 30 IFEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]CCCN2CCCC2=O)c1=O ZINC000012450668 518652069 /nfs/dbraw/zinc/65/20/69/518652069.db2.gz FNDOOGLTGLAUPO-UHFFFAOYSA-N 1 0 433.936 2.873 50 30 IFEARO C=CCN1C(=O)N[C@@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CC[NH+](CC)CC1 ZINC000035991300 518841234 /nfs/dbraw/zinc/84/12/34/518841234.db2.gz KWNMAPXXPGKVPB-QFIPXVFZSA-N 1 0 426.561 2.702 50 30 IFEARO C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CC[NH2+][C@H](CC)C3)nc2c1=O ZINC000072473761 519149900 /nfs/dbraw/zinc/14/99/00/519149900.db2.gz DGYWYGPDXQRHGF-OAHLLOKOSA-N 1 0 425.920 2.826 50 30 IFEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1 ZINC000022802024 519778450 /nfs/dbraw/zinc/77/84/50/519778450.db2.gz MXGOXBMGASMBOO-HSZRJFAPSA-N 1 0 449.551 2.957 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cc(OC)ccc1OC ZINC000009271672 520654796 /nfs/dbraw/zinc/65/47/96/520654796.db2.gz BVCIRPGNCIKKFE-JBCNATCCSA-N 1 0 439.512 2.862 50 30 IFEARO CC1=C2[C@H]3OC(=O)[C@H](C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658279 520849780 /nfs/dbraw/zinc/84/97/80/520849780.db2.gz IZUSIXUHJQYHRF-HPRRTYNQSA-N 1 0 434.536 2.681 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F ZINC000020219244 521755171 /nfs/dbraw/zinc/75/51/71/521755171.db2.gz SDHVIGFJKFCTKZ-HXUWFJFHSA-N 1 0 426.444 2.737 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000021486967 523557425 /nfs/dbraw/zinc/55/74/25/523557425.db2.gz DYTVHYDVCRVVBK-IBGZPJMESA-N 1 0 425.441 2.743 50 30 IFEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000013683031 524890083 /nfs/dbraw/zinc/89/00/83/524890083.db2.gz TXYBZIMWUBUVRA-HXUWFJFHSA-N 1 0 442.516 2.574 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000012758990 525390731 /nfs/dbraw/zinc/39/07/31/525390731.db2.gz DBEZGYZOVFRAEF-NRFANRHFSA-N 1 0 438.480 2.606 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cnn1-c1ccccc1 ZINC000004042199 555955112 /nfs/dbraw/zinc/95/51/12/555955112.db2.gz YLYAJUZWERFFBP-NRFANRHFSA-N 1 0 431.496 2.716 50 30 IFEARO C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCC[NH+](CC)CC)cc2)c(=O)c1=O ZINC000032977979 556600626 /nfs/dbraw/zinc/60/06/26/556600626.db2.gz XFDJWVAQDCLQFZ-UHFFFAOYSA-N 1 0 448.567 2.859 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)c(C)c1 ZINC000017112517 556667774 /nfs/dbraw/zinc/66/77/74/556667774.db2.gz CLVQRJWBGMJWGW-NRFANRHFSA-N 1 0 440.496 2.858 50 30 IFEARO CN1CCc2c(C#N)c(SCC(=O)NCCc3ccccc3)nc(N3CCCC3)c2C1 ZINC000013692973 556711136 /nfs/dbraw/zinc/71/11/36/556711136.db2.gz NNWOXVJIGPOPLA-UHFFFAOYSA-N 1 0 435.597 2.992 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2OC)c(OC)c1 ZINC000013732503 556720845 /nfs/dbraw/zinc/72/08/45/556720845.db2.gz CJWYFOXWKUQCFP-OAQYLSRUSA-N 1 0 440.496 2.852 50 30 IFEARO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000019938421 556952560 /nfs/dbraw/zinc/95/25/60/556952560.db2.gz AUKFHJUWASORBO-HXUWFJFHSA-N 1 0 426.469 2.889 50 30 IFEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1 ZINC000020291849 557005924 /nfs/dbraw/zinc/00/59/24/557005924.db2.gz WSKFVIVEWKCPEU-NRFANRHFSA-N 1 0 438.480 2.693 50 30 IFEARO CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000020393497 557013156 /nfs/dbraw/zinc/01/31/56/557013156.db2.gz GEZMHMVAUDNGHJ-XMMPIXPASA-N 1 0 437.496 2.639 50 30 IFEARO C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCC[NH+]3CCCCC3)cc2)c(=O)c1=O ZINC000033272743 557052387 /nfs/dbraw/zinc/05/23/87/557052387.db2.gz NMSNDOMONKAIAU-UHFFFAOYSA-N 1 0 446.551 2.613 50 30 IFEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102535052 557344878 /nfs/dbraw/zinc/34/48/78/557344878.db2.gz DTKNDUUPJMDWEK-ASBZNUFUSA-N 1 0 449.467 2.534 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)cnn1-c1ccccc1 ZINC000102515604 557350591 /nfs/dbraw/zinc/35/05/91/557350591.db2.gz NIXKYQCHOQVAFA-JBCNATCCSA-N 1 0 431.496 2.559 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(F)c2)c(OC)c1 ZINC000102736406 557374035 /nfs/dbraw/zinc/37/40/35/557374035.db2.gz DBWMZUYEBFRYEK-NHFXJNLRSA-N 1 0 428.460 2.826 50 30 IFEARO COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000102715279 557374895 /nfs/dbraw/zinc/37/48/95/557374895.db2.gz XGBGGHGQUSTTOZ-SELCWUDQSA-N 1 0 446.525 2.757 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(F)c1 ZINC000102718745 557375220 /nfs/dbraw/zinc/37/52/20/557375220.db2.gz QYXJXJPYWLPRFV-NHFXJNLRSA-N 1 0 426.444 2.580 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)c(OC)c1 ZINC000102745280 557377531 /nfs/dbraw/zinc/37/75/31/557377531.db2.gz SFYLHMDHHBMCRV-NHFXJNLRSA-N 1 0 428.460 2.826 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)c1C ZINC000102750862 557382879 /nfs/dbraw/zinc/38/28/79/557382879.db2.gz RFSNTXQDBVBNSE-BDBAMQCISA-N 1 0 445.541 2.853 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000102864907 557403955 /nfs/dbraw/zinc/40/39/55/557403955.db2.gz WLBNDGDFHJLZME-NHFXJNLRSA-N 1 0 439.468 2.895 50 30 IFEARO COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000102932285 557412975 /nfs/dbraw/zinc/41/29/75/557412975.db2.gz JOKLXNJHZWPNNE-WOOAAIBNSA-N 1 0 444.484 2.597 50 30 IFEARO CCc1cc[n+](C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1 ZINC000002308183 562926942 /nfs/dbraw/zinc/92/69/42/562926942.db2.gz HLGGHFZKCKYXFU-UHFFFAOYSA-O 1 0 425.511 2.824 50 30 IFEARO C=CCOc1ccccc1C[N@H+]1CCc2nnc([C@H](C)NC(=O)C3CCOCC3)n2CC1 ZINC000011872091 568820827 /nfs/dbraw/zinc/82/08/27/568820827.db2.gz IZHOBFHKCRLLJJ-SFHVURJKSA-N 1 0 439.560 2.505 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1cccc(Cl)c1)C2 ZINC000014732280 568826960 /nfs/dbraw/zinc/82/69/60/568826960.db2.gz OSVIGHGVJHEOSQ-LJQANCHMSA-N 1 0 428.964 2.885 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1cc(-c3ccccc3)on1)C2 ZINC000014746880 568826980 /nfs/dbraw/zinc/82/69/80/568826980.db2.gz MZUUKRRULGWBLU-IBGZPJMESA-N 1 0 447.539 2.844 50 30 IFEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]CCCN1CCCC1=O)C2 ZINC000014745340 568827057 /nfs/dbraw/zinc/82/70/57/568827057.db2.gz BNXRNISNKULBHX-LJQANCHMSA-N 1 0 427.593 2.545 50 30 IFEARO C[O+]=NN(O)CC(=O)N1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21 ZINC000225400250 568885277 /nfs/dbraw/zinc/88/52/77/568885277.db2.gz ROGMMLDCNKOHAK-UHFFFAOYSA-N 1 0 445.399 2.620 50 30 IFEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020219598 569356770 /nfs/dbraw/zinc/35/67/70/569356770.db2.gz GJNMJOVFZGZPJR-FQEVSTJZSA-N 1 0 425.485 2.629 50 30 IFEARO COc1ccc(CNC(=O)[C@@H](C)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000058512703 569455658 /nfs/dbraw/zinc/45/56/58/569455658.db2.gz HHTDJJYZPPHXFG-LJQANCHMSA-N 1 0 436.556 2.788 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)cnn1-c1ccccc1 ZINC000008899489 569484051 /nfs/dbraw/zinc/48/40/51/569484051.db2.gz YFGCULFQZCEZSM-NRFANRHFSA-N 1 0 431.496 2.716 50 30 IFEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008952358 569490010 /nfs/dbraw/zinc/49/00/10/569490010.db2.gz OPYGUEHXILVUGD-POERCMIPSA-N 1 0 438.568 2.794 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(F)c2)c1C ZINC000009177774 569509772 /nfs/dbraw/zinc/50/97/72/569509772.db2.gz DBMSADYVAVZKDM-LJQANCHMSA-N 1 0 443.475 2.697 50 30 IFEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009186656 569510292 /nfs/dbraw/zinc/51/02/92/569510292.db2.gz UETWEOAEAUBJMO-YDJIHCHBSA-N 1 0 428.460 2.826 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009236285 569514114 /nfs/dbraw/zinc/51/41/14/569514114.db2.gz YVPZZKLEDHRVGG-MRJHHRETSA-N 1 0 439.512 2.862 50 30 IFEARO CC[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1 ZINC000009348059 569524420 /nfs/dbraw/zinc/52/44/20/569524420.db2.gz WHVYPISLEKFSTG-HXUWFJFHSA-N 1 0 428.540 2.738 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2OC)cc1F ZINC000013693088 523556643 /nfs/dbraw/zinc/55/66/43/523556643.db2.gz PRSFIDYOVKGMQR-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)c1C ZINC000102877880 524021257 /nfs/dbraw/zinc/02/12/57/524021257.db2.gz RMWFFUJFTTUDLS-ZMESVYRVSA-N 1 0 443.475 2.541 50 30 IFEARO Cc1ccc(S(=O)(=O)NC2=C([n+]3ccc(N(C)C)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000011851717 525561085 /nfs/dbraw/zinc/56/10/85/525561085.db2.gz ZRZLMZMIHCZDLX-UHFFFAOYSA-O 1 0 448.524 2.575 50 30 IFEARO O=C1c2ccccc2C(=O)C([n+]2ccccc2)=C1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000013786019 556309055 /nfs/dbraw/zinc/30/90/55/556309055.db2.gz JVYJGCLIJHKXBB-UHFFFAOYSA-O 1 0 425.873 2.854 50 30 IFEARO C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2)cc1 ZINC000011952049 556676545 /nfs/dbraw/zinc/67/65/45/556676545.db2.gz ZTYNBHCFAOHDGS-UHFFFAOYSA-N 1 0 428.558 2.545 50 30 IFEARO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000248180326 556686466 /nfs/dbraw/zinc/68/64/66/556686466.db2.gz YDQQYFHSOXIFBE-QILISPFLSA-N 1 0 427.504 2.694 50 30 IFEARO C=CCN(CC=C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000033033022 556713456 /nfs/dbraw/zinc/71/34/56/556713456.db2.gz DGHKKDGNKRVGNY-UHFFFAOYSA-N 1 0 440.569 2.711 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013721433 556717367 /nfs/dbraw/zinc/71/73/67/556717367.db2.gz ORKAGOLUDOZJAY-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000020029181 556968209 /nfs/dbraw/zinc/96/82/09/556968209.db2.gz INNPULHEBQHBNL-HXUWFJFHSA-N 1 0 440.496 2.852 50 30 IFEARO C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccc(OC)c2)[NH+](CC)CC)c1 ZINC000023074940 556995370 /nfs/dbraw/zinc/99/53/70/556995370.db2.gz DPEPNZWQVAXNSH-JOCHJYFZSA-N 1 0 445.585 2.972 50 30 IFEARO CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000020393500 557013122 /nfs/dbraw/zinc/01/31/22/557013122.db2.gz GEZMHMVAUDNGHJ-DEOSSOPVSA-N 1 0 437.496 2.639 50 30 IFEARO CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024192887 557140128 /nfs/dbraw/zinc/14/01/28/557140128.db2.gz ZWAUWGRRZJCERR-RUZDIDTESA-N 1 0 433.508 2.737 50 30 IFEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000016247097 557147748 /nfs/dbraw/zinc/14/77/48/557147748.db2.gz IUEFOKZVPLAVEZ-HXUWFJFHSA-N 1 0 426.469 2.993 50 30 IFEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccncc1 ZINC000102486804 557331370 /nfs/dbraw/zinc/33/13/70/557331370.db2.gz JDHWLDSLQHLPHU-ASBZNUFUSA-N 1 0 433.512 2.720 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000102502516 557338938 /nfs/dbraw/zinc/33/89/38/557338938.db2.gz MYXRYWBKABGANU-SELCWUDQSA-N 1 0 445.541 2.760 50 30 IFEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102542200 557348348 /nfs/dbraw/zinc/34/83/48/557348348.db2.gz MBYHQFFFABPUDT-UYTDBDHRSA-N 1 0 430.486 2.651 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102525888 557353130 /nfs/dbraw/zinc/35/31/30/557353130.db2.gz NPAVECWUSWWFIA-NHFXJNLRSA-N 1 0 439.468 2.895 50 30 IFEARO CCn1c2ccccc2n(CCC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)c1=O ZINC000023753738 557375253 /nfs/dbraw/zinc/37/52/53/557375253.db2.gz CTFMWHYEDUTTSJ-UHFFFAOYSA-N 1 0 431.540 2.819 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102742042 557376420 /nfs/dbraw/zinc/37/64/20/557376420.db2.gz ROMHJPPMRYTBIU-NHFXJNLRSA-N 1 0 435.484 2.744 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(Br)c1 ZINC000102752482 557383215 /nfs/dbraw/zinc/38/32/15/557383215.db2.gz NQPYIXWKRGYBTQ-GROYHEBESA-N 1 0 447.333 2.772 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)c1C ZINC000004038765 562941234 /nfs/dbraw/zinc/94/12/34/562941234.db2.gz HISKNWJJBDLBMH-SFHVURJKSA-N 1 0 429.473 2.541 50 30 IFEARO Cc1c(NC(=N)NC(=[NH2+])Nc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C ZINC000018153339 563022282 /nfs/dbraw/zinc/02/22/82/563022282.db2.gz OIXVRTRFPHZUEZ-UHFFFAOYSA-N 1 0 442.321 2.620 50 30 IFEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3cnn(C)c3C)CC2)C1=O ZINC000011974305 568821071 /nfs/dbraw/zinc/82/10/71/568821071.db2.gz NLPLOKYQNONHQA-AREMUKBSSA-N 1 0 447.583 2.887 50 30 IFEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CCc1ccc(OC)cc1)C2 ZINC000014747900 568827021 /nfs/dbraw/zinc/82/70/21/568827021.db2.gz OZSNZYWFWPAYNT-LJQANCHMSA-N 1 0 440.613 2.956 50 30 IFEARO C#C[C@]1(O)CCCC[C@@H]1[NH2+]CCc1cc(OC)c(OC)cc1I ZINC000536555940 568929279 /nfs/dbraw/zinc/92/92/79/568929279.db2.gz UBNHFSNCBDFUHP-ROUUACIJSA-N 1 0 429.298 2.747 50 30 IFEARO N#Cc1cc(S(=O)(=O)Nc2ccccc2C[N@H+]2CCC[C@@H](C(N)=O)C2)ccc1Cl ZINC000170617471 569147324 /nfs/dbraw/zinc/14/73/24/569147324.db2.gz LEKMGXGYOPTTPG-OAHLLOKOSA-N 1 0 432.933 2.710 50 30 IFEARO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(C#N)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000002096625 569179317 /nfs/dbraw/zinc/17/93/17/569179317.db2.gz YOBKNLPGHFIFPD-MQBMDEIXSA-N 1 0 435.568 2.965 50 30 IFEARO C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)C[N+](C)(C)C ZINC000253529585 569283752 /nfs/dbraw/zinc/28/37/52/569283752.db2.gz LTNKVLZWZNPXCS-IZQHOFJTSA-N 1 0 444.592 2.844 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(OC)c2OC)c1 ZINC000020230600 569357026 /nfs/dbraw/zinc/35/70/26/569357026.db2.gz DCGIBOPORJUJJK-FQEVSTJZSA-N 1 0 440.496 2.852 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000020230597 569357046 /nfs/dbraw/zinc/35/70/46/569357046.db2.gz DCGIBOPORJUJJK-HXUWFJFHSA-N 1 0 440.496 2.852 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)o2)c1C ZINC000020290558 569359485 /nfs/dbraw/zinc/35/94/85/569359485.db2.gz IYUGRYZHDCSBDD-IBGZPJMESA-N 1 0 443.500 2.850 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020391290 569363302 /nfs/dbraw/zinc/36/33/02/569363302.db2.gz HJQSTOQLGMWRAR-HXUWFJFHSA-N 1 0 425.485 2.629 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)c1C ZINC000008836632 569478074 /nfs/dbraw/zinc/47/80/74/569478074.db2.gz XQYOQGSMUALGTQ-ASBZNUFUSA-N 1 0 439.512 2.710 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(OC)c1OC ZINC000009271847 569517860 /nfs/dbraw/zinc/51/78/60/569517860.db2.gz PIXHVXBTVAYQMK-NHFXJNLRSA-N 1 0 439.512 2.862 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F ZINC000009313060 569521926 /nfs/dbraw/zinc/52/19/26/569521926.db2.gz PYJCXFQPJLPZAN-NHFXJNLRSA-N 1 0 426.444 2.580 50 30 IFEARO C#CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]32)C1=O ZINC000100182247 518272670 /nfs/dbraw/zinc/27/26/70/518272670.db2.gz HBVMINZDGDUTGE-GTKFZFAQSA-N 1 0 435.483 2.812 50 30 IFEARO CC(=[NH+]CCN1CC[NH2+]CC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000100572523 518457947 /nfs/dbraw/zinc/45/79/47/518457947.db2.gz PXOCNPILZAQTOT-WYMPLXKRSA-N 1 0 438.479 2.508 50 30 IFEARO C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024192932 518879222 /nfs/dbraw/zinc/87/92/22/518879222.db2.gz VRTWTGYCHGDTDW-AREMUKBSSA-N 1 0 445.519 2.903 50 30 IFEARO C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([NH2+]Cc1ccc(Cl)cc1)C2 ZINC000014537836 519290169 /nfs/dbraw/zinc/29/01/69/519290169.db2.gz DPEJSTQIIUIWKD-LJQANCHMSA-N 1 0 427.980 2.757 50 30 IFEARO COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000013552085 522954861 /nfs/dbraw/zinc/95/48/61/522954861.db2.gz HTDNQZXZOGMBSZ-FQEVSTJZSA-N 1 0 440.496 2.852 50 30 IFEARO C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCC[NH+](C)C)o3)cc2)C1 ZINC000012421276 524241883 /nfs/dbraw/zinc/24/18/83/524241883.db2.gz WEQRADRAUDHIGR-MRXNPFEDSA-N 1 0 431.562 2.997 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000012758995 525220665 /nfs/dbraw/zinc/22/06/65/525220665.db2.gz DBEZGYZOVFRAEF-OAQYLSRUSA-N 1 0 438.480 2.606 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000013470749 525782998 /nfs/dbraw/zinc/78/29/98/525782998.db2.gz HIINIEARFCEUDT-HXUWFJFHSA-N 1 0 426.469 2.549 50 30 IFEARO O=C(CSc1nnc(NN=CC2=[NH+]Cc3ccccc32)[nH]1)Nc1ccc2c(c1)OCO2 ZINC000009695024 556306180 /nfs/dbraw/zinc/30/61/80/556306180.db2.gz PDKFWPMHTYZDHH-LSFURLLWSA-N 1 0 435.469 2.665 50 30 IFEARO N#C[C@@H](c1ccccc1)N1CC[NH+](CCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000072308156 556564387 /nfs/dbraw/zinc/56/43/87/556564387.db2.gz BOIJAGAEZWXOHV-DEOSSOPVSA-N 1 0 435.547 2.747 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000013722268 556717338 /nfs/dbraw/zinc/71/73/38/556717338.db2.gz XXPICKPCINJYGF-KRWDZBQOSA-N 1 0 447.333 2.929 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013722151 556717420 /nfs/dbraw/zinc/71/74/20/556717420.db2.gz NFFPDFIMQAZJDI-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)c(OC)c1 ZINC000013731410 556720787 /nfs/dbraw/zinc/72/07/87/556720787.db2.gz JSSHRIOZKVLJIH-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000019973871 556956748 /nfs/dbraw/zinc/95/67/48/556956748.db2.gz VNAOUJKPCMBCBO-OAQYLSRUSA-N 1 0 440.496 2.852 50 30 IFEARO COc1cccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000020218967 556999636 /nfs/dbraw/zinc/99/96/36/556999636.db2.gz VQVYBSXLXLIVAH-ICWIJUJSSA-N 1 0 426.469 2.836 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccco1 ZINC000020219716 556999989 /nfs/dbraw/zinc/99/99/89/556999989.db2.gz KFQISHXUSBZYFP-LJQANCHMSA-N 1 0 443.500 2.931 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(F)c1 ZINC000020228210 557001296 /nfs/dbraw/zinc/00/12/96/557001296.db2.gz VMXLGDKPULMNMP-HXUWFJFHSA-N 1 0 426.444 2.737 50 30 IFEARO CC[NH+](CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccccc1 ZINC000024840133 557173296 /nfs/dbraw/zinc/17/32/96/557173296.db2.gz YRLLBSOYIYGIRR-NRFANRHFSA-N 1 0 428.558 2.691 50 30 IFEARO CCCCCCCCOC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1ccc(C)cc1 ZINC000097973087 557230961 /nfs/dbraw/zinc/23/09/61/557230961.db2.gz WJBAWAOITZHUOV-IBGZPJMESA-N 1 0 440.610 2.809 50 30 IFEARO C[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)c1ccc(S(N)(=O)=O)cc1 ZINC000014129663 557308151 /nfs/dbraw/zinc/30/81/51/557308151.db2.gz ALJZTLJOXNNOOA-QWHCGFSZSA-N 1 0 432.571 2.681 50 30 IFEARO COc1ccccc1[C@H]1C(C(=O)c2c(C)nc3c(C)cccn32)=C(O)C(=O)N1CC[NH+](C)C ZINC000102535673 557344920 /nfs/dbraw/zinc/34/49/20/557344920.db2.gz NTLTXGJJQJDUSU-PGVNHDJNSA-N 1 0 448.523 2.943 50 30 IFEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(OC(C)C)cc1 ZINC000102740659 557375995 /nfs/dbraw/zinc/37/59/95/557375995.db2.gz WVAXFBFSBAESHN-MRJHHRETSA-N 1 0 440.544 2.807 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2OC)cc1F ZINC000102743394 557376773 /nfs/dbraw/zinc/37/67/73/557376773.db2.gz JCIRFMWIUCSWNF-YDJIHCHBSA-N 1 0 428.460 2.826 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(Br)c1 ZINC000102752481 557383144 /nfs/dbraw/zinc/38/31/44/557383144.db2.gz NQPYIXWKRGYBTQ-HVESIFNPSA-N 1 0 447.333 2.772 50 30 IFEARO Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3)ccc21 ZINC000102753080 557383425 /nfs/dbraw/zinc/38/34/25/557383425.db2.gz CSDMFHBEJXCALL-YDJIHCHBSA-N 1 0 435.480 2.505 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)cnn1-c1ccccc1 ZINC000102877330 557406764 /nfs/dbraw/zinc/40/67/64/557406764.db2.gz CPPGGGBOAMAYOS-JBCNATCCSA-N 1 0 431.496 2.559 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102927529 557410359 /nfs/dbraw/zinc/41/03/59/557410359.db2.gz FQSWEQIHXWYNOB-PGVNHDJNSA-N 1 0 434.496 2.635 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH3+])[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000025179795 557528788 /nfs/dbraw/zinc/52/87/88/557528788.db2.gz ZYYQCJQNYRDRAK-HXUWFJFHSA-N 1 0 426.469 2.640 50 30 IFEARO C=C(C)CNC(N[C@@H]1CCC[N@@H+](C2CCCCC2)C1)=C(C#N)C(=O)Nc1ccnn1C ZINC000225505161 557731531 /nfs/dbraw/zinc/73/15/31/557731531.db2.gz JKIOKOGAHVVYKD-UYAOXDASSA-N 1 0 425.581 2.860 50 30 IFEARO Cc1cc[n+](C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1C ZINC000002329407 562926993 /nfs/dbraw/zinc/92/69/93/562926993.db2.gz NXANSMQWMSOKQV-UHFFFAOYSA-O 1 0 425.511 2.879 50 30 IFEARO C=CCOc1ccccc1C[N@H+]1CCc2nnc([C@@H](C)NC(=O)C3CCOCC3)n2CC1 ZINC000011872089 568820853 /nfs/dbraw/zinc/82/08/53/568820853.db2.gz IZHOBFHKCRLLJJ-GOSISDBHSA-N 1 0 439.560 2.505 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCc1cccc(Cl)c1)C2 ZINC000014732281 568826963 /nfs/dbraw/zinc/82/69/63/568826963.db2.gz OSVIGHGVJHEOSQ-IBGZPJMESA-N 1 0 428.964 2.885 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1cc(F)c(F)c(F)c1)C2 ZINC000014745903 568827068 /nfs/dbraw/zinc/82/70/68/568827068.db2.gz FXBRONKASJWNKR-HNNXBMFYSA-N 1 0 434.462 2.606 50 30 IFEARO C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)C[N+](C)(C)C ZINC000253529586 569283828 /nfs/dbraw/zinc/28/38/28/569283828.db2.gz LTNKVLZWZNPXCS-YELIXYNOSA-N 1 0 444.592 2.844 50 30 IFEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020219599 569356809 /nfs/dbraw/zinc/35/68/09/569356809.db2.gz GJNMJOVFZGZPJR-HXUWFJFHSA-N 1 0 425.485 2.629 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)c1C ZINC000008905068 569484594 /nfs/dbraw/zinc/48/45/94/569484594.db2.gz YTDFTSCHDVKJNS-HXUWFJFHSA-N 1 0 439.512 2.948 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008996507 569495782 /nfs/dbraw/zinc/49/57/82/569495782.db2.gz FBAWBFANRQWSDW-LFVOPCPISA-N 1 0 425.441 2.587 50 30 IFEARO COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009007819 569496239 /nfs/dbraw/zinc/49/62/39/569496239.db2.gz QTFHUOXFEWJEJW-SFHVURJKSA-N 1 0 445.541 2.917 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)c1C ZINC000009046412 569498346 /nfs/dbraw/zinc/49/83/46/569498346.db2.gz WSYXGRYZAYDBEU-IBGZPJMESA-N 1 0 443.500 2.931 50 30 IFEARO CC[N@@H+]1CCC[C@@H]1CN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N ZINC000009050724 569498601 /nfs/dbraw/zinc/49/86/01/569498601.db2.gz WIHOJEFUBISFOZ-OAHLLOKOSA-N 1 0 428.558 2.824 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000009066951 569499920 /nfs/dbraw/zinc/49/99/20/569499920.db2.gz QDYJSDZVYYHTEK-MRJHHRETSA-N 1 0 440.496 2.696 50 30 IFEARO COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009271385 569517745 /nfs/dbraw/zinc/51/77/45/569517745.db2.gz WIASMTXECIWFKV-KRWDZBQOSA-N 1 0 443.525 2.686 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)c1C ZINC000009334170 569523173 /nfs/dbraw/zinc/52/31/73/569523173.db2.gz JXBRSKCVPUYDGX-IBGZPJMESA-N 1 0 443.475 2.697 50 30 IFEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1 ZINC000009374313 569527114 /nfs/dbraw/zinc/52/71/14/569527114.db2.gz PXWUAUZZCCOSAC-JBCNATCCSA-N 1 0 440.471 2.970 50 30 IFEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccs1 ZINC000009374217 569527136 /nfs/dbraw/zinc/52/71/36/569527136.db2.gz KVQUHOAYHZDURR-LFVOPCPISA-N 1 0 428.510 2.893 50 30 IFEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036312979 518307891 /nfs/dbraw/zinc/30/78/91/518307891.db2.gz VVXPOWFURFVDQP-OAQYLSRUSA-N 1 0 427.545 2.791 50 30 IFEARO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CC[NH+](C)CC1 ZINC000035991753 518838115 /nfs/dbraw/zinc/83/81/15/518838115.db2.gz BHHDCRAMNIADOT-FQEVSTJZSA-N 1 0 432.952 2.657 50 30 IFEARO C=CCOc1c(Br)cc(C[NH2+]CCCSc2nnnn2C)cc1OC ZINC000022108398 519001236 /nfs/dbraw/zinc/00/12/36/519001236.db2.gz ZXVONXAPDJKLHL-UHFFFAOYSA-N 1 0 428.356 2.818 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCc1ccc(Cl)cc1)C2 ZINC000014531273 519289237 /nfs/dbraw/zinc/28/92/37/519289237.db2.gz WNMJDCJONAAOTF-IBGZPJMESA-N 1 0 428.964 2.885 50 30 IFEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CCc1ccc(OC)cc1)C2 ZINC000014747901 519290030 /nfs/dbraw/zinc/29/00/30/519290030.db2.gz OZSNZYWFWPAYNT-IBGZPJMESA-N 1 0 440.613 2.956 50 30 IFEARO CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCC[NH+](C)C)o3)cc2)CC1 ZINC000012421242 521030175 /nfs/dbraw/zinc/03/01/75/521030175.db2.gz APMGSOKZQKGSNW-UHFFFAOYSA-N 1 0 431.562 2.997 50 30 IFEARO COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1OC ZINC000102738683 524296109 /nfs/dbraw/zinc/29/61/09/524296109.db2.gz VZWMBZYXQJUWFQ-NHFXJNLRSA-N 1 0 428.460 2.826 50 30 IFEARO C[C@@H]1CC[C@H]2[C@@H](C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000012662847 524714506 /nfs/dbraw/zinc/71/45/06/524714506.db2.gz XSIDNRVZPCLOKP-PJINAYGWSA-N 1 0 438.568 2.793 50 30 IFEARO Cn1c[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c2ccccc21 ZINC000012523909 527129310 /nfs/dbraw/zinc/12/93/10/527129310.db2.gz JFHCYKQDKJZBPW-UHFFFAOYSA-O 1 0 444.492 2.692 50 30 IFEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000032777052 556327501 /nfs/dbraw/zinc/32/75/01/556327501.db2.gz RSOSUNGOGPPWAT-UHFFFAOYSA-N 1 0 443.573 2.995 50 30 IFEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1cccc(C(=O)NC)c1 ZINC000032777121 556327805 /nfs/dbraw/zinc/32/78/05/556327805.db2.gz KBYFSDSZUAUXJY-UHFFFAOYSA-N 1 0 442.589 2.583 50 30 IFEARO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000004326100 556328752 /nfs/dbraw/zinc/32/87/52/556328752.db2.gz FLNKZJMMNKJFSV-NHFXJNLRSA-N 1 0 426.469 2.733 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000013721769 556717380 /nfs/dbraw/zinc/71/73/80/556717380.db2.gz XYXANWOWWGOAPF-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)c(OC)c1 ZINC000013731413 556720902 /nfs/dbraw/zinc/72/09/02/556720902.db2.gz JSSHRIOZKVLJIH-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(OC(C)C)c1 ZINC000013729729 556721515 /nfs/dbraw/zinc/72/15/15/556721515.db2.gz PIOZJQMMWIBFOC-OAQYLSRUSA-N 1 0 440.544 2.964 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(F)c2)c(OC)c1 ZINC000013734413 556722422 /nfs/dbraw/zinc/72/24/22/556722422.db2.gz VWQLEGLQVPWRRK-HXUWFJFHSA-N 1 0 428.460 2.983 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000019956933 556954976 /nfs/dbraw/zinc/95/49/76/556954976.db2.gz IWAGJXWGWFCJOC-LJQANCHMSA-N 1 0 428.460 2.983 50 30 IFEARO COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc(OC)c1OC ZINC000019957416 556954994 /nfs/dbraw/zinc/95/49/94/556954994.db2.gz ZWORKOLPHOEFBP-LJQANCHMSA-N 1 0 444.484 2.835 50 30 IFEARO COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CC[NH+](C)C ZINC000020219245 556999488 /nfs/dbraw/zinc/99/94/88/556999488.db2.gz SJDFHSZTXHIGKO-NRFANRHFSA-N 1 0 438.480 2.606 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccco1 ZINC000020219715 556999918 /nfs/dbraw/zinc/99/99/18/556999918.db2.gz KFQISHXUSBZYFP-IBGZPJMESA-N 1 0 443.500 2.931 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(F)c1 ZINC000020228207 557001363 /nfs/dbraw/zinc/00/13/63/557001363.db2.gz VMXLGDKPULMNMP-FQEVSTJZSA-N 1 0 426.444 2.737 50 30 IFEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1 ZINC000020291852 557005956 /nfs/dbraw/zinc/00/59/56/557005956.db2.gz WSKFVIVEWKCPEU-OAQYLSRUSA-N 1 0 438.480 2.693 50 30 IFEARO C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC[C@H]3CCC[N@H+]3CC)cc2)c(=O)c1=O ZINC000033272752 557052397 /nfs/dbraw/zinc/05/23/97/557052397.db2.gz MWRUIRPHMDNXNK-OAQYLSRUSA-N 1 0 446.551 2.612 50 30 IFEARO CC[N+](CC)=C1S[C@@H]2CS(=O)(=O)C(Br)(Br)[C@@]2(C)S1 ZINC000003186775 557196518 /nfs/dbraw/zinc/19/65/18/557196518.db2.gz OPFYWMWMGJWRJR-APPZFPTMSA-N 1 0 438.252 2.874 50 30 IFEARO C[C@H]([NH2+]CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)c1ccc(S(N)(=O)=O)cc1 ZINC000014129661 557308197 /nfs/dbraw/zinc/30/81/97/557308197.db2.gz ALJZTLJOXNNOOA-STQMWFEESA-N 1 0 432.571 2.681 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)c1C ZINC000102534847 557344476 /nfs/dbraw/zinc/34/44/76/557344476.db2.gz QGQBKGRIEVFENZ-ZMESVYRVSA-N 1 0 443.500 2.775 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102735887 557373168 /nfs/dbraw/zinc/37/31/68/557373168.db2.gz KNYYOIVNTWGRKQ-NHFXJNLRSA-N 1 0 428.460 2.826 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccccn1 ZINC000102713087 557374410 /nfs/dbraw/zinc/37/44/10/557374410.db2.gz DMSUAMDLGJWTBB-JBCNATCCSA-N 1 0 439.512 2.862 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102741663 557376347 /nfs/dbraw/zinc/37/63/47/557376347.db2.gz MUMQGWGREJWBTH-MRJHHRETSA-N 1 0 440.496 2.696 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102741661 557376439 /nfs/dbraw/zinc/37/64/39/557376439.db2.gz MUMQGWGREJWBTH-JBCNATCCSA-N 1 0 440.496 2.696 50 30 IFEARO COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCn1ccnc1 ZINC000102737414 557379520 /nfs/dbraw/zinc/37/95/20/557379520.db2.gz BGUUKCBCIJRSSC-NHFXJNLRSA-N 1 0 435.484 2.744 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)c1C ZINC000102861862 557402490 /nfs/dbraw/zinc/40/24/90/557402490.db2.gz QRXFQFMNOWQLFJ-WENBPLFZSA-N 1 0 443.500 2.693 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000104210287 557453451 /nfs/dbraw/zinc/45/34/51/557453451.db2.gz NFXUQNFKGKWLBG-YDJIHCHBSA-N 1 0 428.460 2.826 50 30 IFEARO CC(C)[NH+]1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)CC1 ZINC000019223954 563022431 /nfs/dbraw/zinc/02/24/31/563022431.db2.gz LAZBPLWNPOFVQD-NRFANRHFSA-N 1 0 433.662 2.612 50 30 IFEARO CN(CC[NH+](C)C)C(=O)c1cccc(OC2CCN(C(=O)C#Cc3ccccc3)CC2)c1 ZINC000011957550 568821075 /nfs/dbraw/zinc/82/10/75/568821075.db2.gz ZZVBANCNKZJVJX-UHFFFAOYSA-N 1 0 433.552 2.742 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CCc1ccccc1Cl)C2 ZINC000014746841 568827051 /nfs/dbraw/zinc/82/70/51/568827051.db2.gz MQBYZKWUZHSEPL-SFHVURJKSA-N 1 0 428.964 2.885 50 30 IFEARO COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020229061 569356929 /nfs/dbraw/zinc/35/69/29/569356929.db2.gz MXEOSYVAXUNPEH-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000009066942 569499940 /nfs/dbraw/zinc/49/99/40/569499940.db2.gz QDYJSDZVYYHTEK-JBCNATCCSA-N 1 0 440.496 2.696 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009240377 569514587 /nfs/dbraw/zinc/51/45/87/569514587.db2.gz IBAWAKUHKRWRDI-NHFXJNLRSA-N 1 0 439.468 2.977 50 30 IFEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F ZINC000009312006 569521885 /nfs/dbraw/zinc/52/18/85/569521885.db2.gz RMORMTKEIGBYTO-MRJHHRETSA-N 1 0 440.471 2.970 50 30 IFEARO CCc1nc(N2CCN(C(=O)C[NH2+]CCC(C)C)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000006764531 132278627 /nfs/dbraw/zinc/27/86/27/132278627.db2.gz KAQXXXNILXHWBO-UHFFFAOYSA-N 1 0 427.593 2.651 50 30 IFEARO COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000059860550 523971924 /nfs/dbraw/zinc/97/19/24/523971924.db2.gz FIXHZJOAPUMNOS-HXUWFJFHSA-N 1 0 445.523 2.749 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000013689563 524171289 /nfs/dbraw/zinc/17/12/89/524171289.db2.gz ZHEWOMDQLTWSAF-IBGZPJMESA-N 1 0 442.516 2.574 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000013470751 525781891 /nfs/dbraw/zinc/78/18/91/525781891.db2.gz HIINIEARFCEUDT-FQEVSTJZSA-N 1 0 426.469 2.549 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)cnn1-c1ccccc1 ZINC000004042201 555955271 /nfs/dbraw/zinc/95/52/71/555955271.db2.gz YLYAJUZWERFFBP-OAQYLSRUSA-N 1 0 431.496 2.716 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000013732203 556720859 /nfs/dbraw/zinc/72/08/59/556720859.db2.gz SPDGIWKUTVDAQT-HXUWFJFHSA-N 1 0 442.516 2.574 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013729070 556721218 /nfs/dbraw/zinc/72/12/18/556721218.db2.gz FIZPWLNBMHOGJF-NRFANRHFSA-N 1 0 440.496 2.852 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)c(OC)c1 ZINC000013734913 556721815 /nfs/dbraw/zinc/72/18/15/556721815.db2.gz SACSHUWPAFQQAR-FQEVSTJZSA-N 1 0 425.485 2.629 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000013733738 556722415 /nfs/dbraw/zinc/72/24/15/556722415.db2.gz FBBRTDDPHIYCSZ-FQEVSTJZSA-N 1 0 426.517 2.576 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000013733741 556722453 /nfs/dbraw/zinc/72/24/53/556722453.db2.gz FBBRTDDPHIYCSZ-HXUWFJFHSA-N 1 0 426.517 2.576 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000020218969 556999618 /nfs/dbraw/zinc/99/96/18/556999618.db2.gz VQVYBSXLXLIVAH-RAHUZWEBSA-N 1 0 426.469 2.836 50 30 IFEARO CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCC[NH+](C)C ZINC000024192888 557139958 /nfs/dbraw/zinc/13/99/58/557139958.db2.gz ZWAUWGRRZJCERR-VWLOTQADSA-N 1 0 433.508 2.737 50 30 IFEARO O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1 ZINC000102498442 557336688 /nfs/dbraw/zinc/33/66/88/557336688.db2.gz LTGUQXADUPIXLI-MOBKVPTQSA-N 1 0 447.491 2.972 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(F)c2)c1C ZINC000102528901 557354415 /nfs/dbraw/zinc/35/44/15/557354415.db2.gz BKFVZTVMMCPPNB-ZMESVYRVSA-N 1 0 443.475 2.541 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000102708046 557367200 /nfs/dbraw/zinc/36/72/00/557367200.db2.gz QEGGFXQSHSSVNG-LFVOPCPISA-N 1 0 428.460 2.826 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(OC(C)C)c1 ZINC000102744044 557377125 /nfs/dbraw/zinc/37/71/25/557377125.db2.gz IRACTMRYKLLXLV-NHFXJNLRSA-N 1 0 426.517 2.797 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)c(OC)c1 ZINC000102745276 557377718 /nfs/dbraw/zinc/37/77/18/557377718.db2.gz SFYLHMDHHBMCRV-YDJIHCHBSA-N 1 0 428.460 2.826 50 30 IFEARO C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C ZINC000118919159 557406292 /nfs/dbraw/zinc/40/62/92/557406292.db2.gz LTNKVLZWZNPXCS-MTVQHZRTSA-N 1 0 444.592 2.844 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)c1C ZINC000102928848 557410737 /nfs/dbraw/zinc/41/07/37/557410737.db2.gz LIIILUDCHYOAGP-ASBZNUFUSA-N 1 0 439.512 2.792 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)c1C ZINC000006812745 569000602 /nfs/dbraw/zinc/00/06/02/569000602.db2.gz GAZLKTMKSPVKQW-LJQANCHMSA-N 1 0 425.485 2.558 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)c1C ZINC000006812744 569000625 /nfs/dbraw/zinc/00/06/25/569000625.db2.gz GAZLKTMKSPVKQW-IBGZPJMESA-N 1 0 425.485 2.558 50 30 IFEARO Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)C[NH+]3CCN(c4ccccc4)CC3)c2c1C#N ZINC000020029304 569332449 /nfs/dbraw/zinc/33/24/49/569332449.db2.gz LQBQUDVXHYCZOO-NRFANRHFSA-N 1 0 441.535 2.617 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(O)c2)cc1OC ZINC000020231337 569356960 /nfs/dbraw/zinc/35/69/60/569356960.db2.gz ZQTGCWRXNNPCFU-NRFANRHFSA-N 1 0 440.496 2.939 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000020307998 569359443 /nfs/dbraw/zinc/35/94/43/569359443.db2.gz VSNOZGALKHYERD-NRFANRHFSA-N 1 0 440.496 2.852 50 30 IFEARO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000004041225 569458374 /nfs/dbraw/zinc/45/83/74/569458374.db2.gz FLNKZJMMNKJFSV-YDJIHCHBSA-N 1 0 426.469 2.733 50 30 IFEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008996508 569495811 /nfs/dbraw/zinc/49/58/11/569495811.db2.gz FBAWBFANRQWSDW-WOOAAIBNSA-N 1 0 425.441 2.587 50 30 IFEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009271386 569517742 /nfs/dbraw/zinc/51/77/42/569517742.db2.gz WIASMTXECIWFKV-QGZVFWFLSA-N 1 0 443.525 2.686 50 30 IFEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1F ZINC000009312005 569521820 /nfs/dbraw/zinc/52/18/20/569521820.db2.gz RMORMTKEIGBYTO-JBCNATCCSA-N 1 0 440.471 2.970 50 30 IFEARO N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)C[NH2+]C[C@@H]3CCCO3)CC1)CCC2 ZINC000009435746 132317671 /nfs/dbraw/zinc/31/76/71/132317671.db2.gz SXRNWWJCIPAZIR-FQEVSTJZSA-N 1 0 445.567 2.526 50 30 IFEARO C=CCN1C(=O)N[C@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CC[NH+](CC)CC1 ZINC000035991301 518841443 /nfs/dbraw/zinc/84/14/43/518841443.db2.gz KWNMAPXXPGKVPB-JOCHJYFZSA-N 1 0 426.561 2.702 50 30 IFEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)CC1CC1 ZINC000036314004 518985631 /nfs/dbraw/zinc/98/56/31/518985631.db2.gz KARGXMYXTSQGDG-NRFANRHFSA-N 1 0 427.545 2.954 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)c(OC)c1 ZINC000102736650 523373934 /nfs/dbraw/zinc/37/39/34/523373934.db2.gz ONEXOVQTCVGXLL-NHFXJNLRSA-N 1 0 428.460 2.826 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)c(OC)c1 ZINC000013687516 523552436 /nfs/dbraw/zinc/55/24/36/523552436.db2.gz CEFJNYQEEIKVCE-HXUWFJFHSA-N 1 0 425.485 2.629 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000021486966 523556138 /nfs/dbraw/zinc/55/61/38/523556138.db2.gz DYTVHYDVCRVVBK-LJQANCHMSA-N 1 0 425.441 2.743 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2OC)cc1F ZINC000013693089 523556990 /nfs/dbraw/zinc/55/69/90/523556990.db2.gz PRSFIDYOVKGMQR-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCC[NH+](C)C)o3)cc2)C1 ZINC000012421277 524101627 /nfs/dbraw/zinc/10/16/27/524101627.db2.gz WEQRADRAUDHIGR-INIZCTEOSA-N 1 0 431.562 2.997 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000013688363 524171267 /nfs/dbraw/zinc/17/12/67/524171267.db2.gz RRMRACSJERPNGK-NRFANRHFSA-N 1 0 440.496 2.852 50 30 IFEARO COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013684600 524802286 /nfs/dbraw/zinc/80/22/86/524802286.db2.gz JQAIAHIADMKRBL-FQEVSTJZSA-N 1 0 426.517 2.576 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013692524 525387615 /nfs/dbraw/zinc/38/76/15/525387615.db2.gz DXOCPRCEXJDYSO-FQEVSTJZSA-N 1 0 426.517 2.576 50 30 IFEARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000013626308 525683395 /nfs/dbraw/zinc/68/33/95/525683395.db2.gz MBMRVYSYYRNTSA-CVKSISIWSA-N 1 0 447.543 2.969 50 30 IFEARO COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000009007702 556240233 /nfs/dbraw/zinc/24/02/33/556240233.db2.gz OMHARKUCFOZULB-LJQANCHMSA-N 1 0 444.484 2.754 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000013721767 556717416 /nfs/dbraw/zinc/71/74/16/556717416.db2.gz XYXANWOWWGOAPF-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(OC(C)C)c1 ZINC000013729726 556721396 /nfs/dbraw/zinc/72/13/96/556721396.db2.gz PIOZJQMMWIBFOC-NRFANRHFSA-N 1 0 440.544 2.964 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cc1OC ZINC000019938562 556952547 /nfs/dbraw/zinc/95/25/47/556952547.db2.gz CURVQHFWYHTVQJ-HXUWFJFHSA-N 1 0 425.485 2.629 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1OC ZINC000019956928 556954887 /nfs/dbraw/zinc/95/48/87/556954887.db2.gz IWAGJXWGWFCJOC-IBGZPJMESA-N 1 0 428.460 2.983 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)c1C ZINC000020219366 556999624 /nfs/dbraw/zinc/99/96/24/556999624.db2.gz WDURLBMDKTXOBJ-FQEVSTJZSA-N 1 0 439.512 2.866 50 30 IFEARO CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CC[NH+](C)C ZINC000020358366 557011660 /nfs/dbraw/zinc/01/16/60/557011660.db2.gz FTNBTTWFVSCNHR-DEOSSOPVSA-N 1 0 437.496 2.639 50 30 IFEARO C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCC[NH+]3CCCC3)cc2)c(=O)c1=O ZINC000033272776 557328816 /nfs/dbraw/zinc/32/88/16/557328816.db2.gz UXAYXOXXTRNXCI-UHFFFAOYSA-N 1 0 446.551 2.613 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)c1C ZINC000102534854 557344608 /nfs/dbraw/zinc/34/46/08/557344608.db2.gz QGQBKGRIEVFENZ-WENBPLFZSA-N 1 0 443.500 2.775 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cnn1-c1ccccc1 ZINC000102509392 557349266 /nfs/dbraw/zinc/34/92/66/557349266.db2.gz ARLHWEYQWKKUDK-MOBKVPTQSA-N 1 0 445.523 2.949 50 30 IFEARO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000100184965 557353039 /nfs/dbraw/zinc/35/30/39/557353039.db2.gz YDQQYFHSOXIFBE-CQAGSAPUSA-N 1 0 427.504 2.694 50 30 IFEARO COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102742047 557376236 /nfs/dbraw/zinc/37/62/36/557376236.db2.gz ROMHJPPMRYTBIU-YDJIHCHBSA-N 1 0 435.484 2.744 50 30 IFEARO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(OC(C)C)cc1 ZINC000102746100 557378093 /nfs/dbraw/zinc/37/80/93/557378093.db2.gz KVZLDACPUKYRMO-NHFXJNLRSA-N 1 0 426.517 2.797 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2OC)c(OC)c1 ZINC000102738651 557379860 /nfs/dbraw/zinc/37/98/60/557379860.db2.gz VMRGNRYFRNDSKL-JBCNATCCSA-N 1 0 440.496 2.696 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)o2)c1C ZINC000102861866 557402575 /nfs/dbraw/zinc/40/25/75/557402575.db2.gz QRXFQFMNOWQLFJ-ZMESVYRVSA-N 1 0 443.500 2.693 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020219742 563024140 /nfs/dbraw/zinc/02/41/40/563024140.db2.gz QSTWZVHIJRHFNG-NRFANRHFSA-N 1 0 438.480 2.606 50 30 IFEARO C#CCOC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104985383 568623553 /nfs/dbraw/zinc/62/35/53/568623553.db2.gz OXLXTDJXMUYALJ-FYYLOGMGSA-N 1 0 426.488 2.840 50 30 IFEARO COCC[NH+]1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 ZINC000012030319 568821298 /nfs/dbraw/zinc/82/12/98/568821298.db2.gz CDENKPAFENIPSB-DEOSSOPVSA-N 1 0 442.600 2.789 50 30 IFEARO C#CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]32)C1=O ZINC000014943676 568827838 /nfs/dbraw/zinc/82/78/38/568827838.db2.gz HBVMINZDGDUTGE-IUGKFOFLSA-N 1 0 435.483 2.812 50 30 IFEARO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[N@H+](C)Cc2cccc(C#N)c2)c1 ZINC000026325403 568876621 /nfs/dbraw/zinc/87/66/21/568876621.db2.gz FPAUDIKPGPRGIH-UHFFFAOYSA-N 1 0 434.949 2.923 50 30 IFEARO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000248180329 568919143 /nfs/dbraw/zinc/91/91/43/568919143.db2.gz YDQQYFHSOXIFBE-YGWSKSRPSA-N 1 0 427.504 2.694 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000020307996 569359498 /nfs/dbraw/zinc/35/94/98/569359498.db2.gz VSNOZGALKHYERD-OAQYLSRUSA-N 1 0 440.496 2.852 50 30 IFEARO CC(C)(C)NC(=O)CN1CCC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000039935358 569482031 /nfs/dbraw/zinc/48/20/31/569482031.db2.gz XGXDBGRLJNQSPU-UHFFFAOYSA-N 1 0 445.633 2.750 50 30 IFEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008921958 569486860 /nfs/dbraw/zinc/48/68/60/569486860.db2.gz ILQHVXQKHGKIQS-FQEVSTJZSA-N 1 0 449.467 2.691 50 30 IFEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cc(OC)ccc1OC ZINC000009271673 569517803 /nfs/dbraw/zinc/51/78/03/569517803.db2.gz BVCIRPGNCIKKFE-MRJHHRETSA-N 1 0 439.512 2.862 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(O)c2)cc1OC ZINC000009334016 569523232 /nfs/dbraw/zinc/52/32/32/569523232.db2.gz FVFMJMWZZICTPR-JBCNATCCSA-N 1 0 440.496 2.783 50 30 IFEARO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CC[NH+](C)CC1 ZINC000035991752 518840478 /nfs/dbraw/zinc/84/04/78/518840478.db2.gz BHHDCRAMNIADOT-HXUWFJFHSA-N 1 0 432.952 2.657 50 30 IFEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)CC1CC1 ZINC000036314003 518993708 /nfs/dbraw/zinc/99/37/08/518993708.db2.gz KARGXMYXTSQGDG-OAQYLSRUSA-N 1 0 427.545 2.954 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1ccc(Cl)cc1)C2 ZINC000014531272 519289939 /nfs/dbraw/zinc/28/99/39/519289939.db2.gz WNMJDCJONAAOTF-LJQANCHMSA-N 1 0 428.964 2.885 50 30 IFEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013551921 522162614 /nfs/dbraw/zinc/16/26/14/522162614.db2.gz WDVVJBPCYLSYAX-HXUWFJFHSA-N 1 0 438.480 2.622 50 30 IFEARO COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC ZINC000013552087 522918902 /nfs/dbraw/zinc/91/89/02/522918902.db2.gz HTDNQZXZOGMBSZ-HXUWFJFHSA-N 1 0 440.496 2.852 50 30 IFEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1cccc(I)c1 ZINC000012655586 526815383 /nfs/dbraw/zinc/81/53/83/526815383.db2.gz OKBGVPLEXFDVHF-UHFFFAOYSA-N 1 0 425.182 2.871 50 30 IFEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(OC(C)C)cc1 ZINC000013691381 527605944 /nfs/dbraw/zinc/60/59/44/527605944.db2.gz RHOMINNTNFRYBP-NRFANRHFSA-N 1 0 440.544 2.964 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000008817052 556218015 /nfs/dbraw/zinc/21/80/15/556218015.db2.gz WWWDBCUXHGFVRS-SFHVURJKSA-N 1 0 445.541 2.917 50 30 IFEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccncc1 ZINC000009008972 556240525 /nfs/dbraw/zinc/24/05/25/556240525.db2.gz BLVHBGMDTNECEK-HXUWFJFHSA-N 1 0 433.512 2.876 50 30 IFEARO Cc1cccc(C)c1NC(=O)CN(CCC[NH+](C)C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000072311112 556577353 /nfs/dbraw/zinc/57/73/53/556577353.db2.gz OZUFQPFNUOLHGH-UHFFFAOYSA-N 1 0 428.558 2.756 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000016946261 556649917 /nfs/dbraw/zinc/64/99/17/556649917.db2.gz FALLPRYNWDEPJE-OAQYLSRUSA-N 1 0 440.496 2.858 50 30 IFEARO CC(=[NH+]CCN1CC[NH2+]CC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000100724213 556657951 /nfs/dbraw/zinc/65/79/51/556657951.db2.gz PXOCNPILZAQTOT-MSXFZWOLSA-N 1 0 438.479 2.508 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1 ZINC000017112516 556667713 /nfs/dbraw/zinc/66/77/13/556667713.db2.gz CLVQRJWBGMJWGW-OAQYLSRUSA-N 1 0 440.496 2.858 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013722148 556717360 /nfs/dbraw/zinc/71/73/60/556717360.db2.gz NFFPDFIMQAZJDI-FQEVSTJZSA-N 1 0 428.460 2.983 50 30 IFEARO Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3)ccc21 ZINC000013728041 556720570 /nfs/dbraw/zinc/72/05/70/556720570.db2.gz RPUMTCXZWMFJHC-HXUWFJFHSA-N 1 0 435.480 2.662 50 30 IFEARO CC(=[NH+]CCN1CC[NH2+]CC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000101156844 557257142 /nfs/dbraw/zinc/25/71/42/557257142.db2.gz HORZVTGFKGZALT-WYMPLXKRSA-N 1 0 438.479 2.921 50 30 IFEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccncc1 ZINC000102486813 557331481 /nfs/dbraw/zinc/33/14/81/557331481.db2.gz JDHWLDSLQHLPHU-QOJBNDRUSA-N 1 0 433.512 2.720 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000102543022 557348355 /nfs/dbraw/zinc/34/83/55/557348355.db2.gz BBYZTMUNTLJABO-NHFXJNLRSA-N 1 0 439.468 2.895 50 30 IFEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000102543029 557348464 /nfs/dbraw/zinc/34/84/64/557348464.db2.gz BBYZTMUNTLJABO-YDJIHCHBSA-N 1 0 439.468 2.895 50 30 IFEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102512492 557350273 /nfs/dbraw/zinc/35/02/73/557350273.db2.gz REGFQRGYKZYISQ-UYTDBDHRSA-N 1 0 430.486 2.651 50 30 IFEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)cnn1-c1ccccc1 ZINC000102515594 557350532 /nfs/dbraw/zinc/35/05/32/557350532.db2.gz NIXKYQCHOQVAFA-MRJHHRETSA-N 1 0 431.496 2.559 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(F)c2)c1C ZINC000102528909 557354332 /nfs/dbraw/zinc/35/43/32/557354332.db2.gz BKFVZTVMMCPPNB-WENBPLFZSA-N 1 0 443.475 2.541 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(F)c1 ZINC000102718743 557375246 /nfs/dbraw/zinc/37/52/46/557375246.db2.gz QYXJXJPYWLPRFV-YDJIHCHBSA-N 1 0 426.444 2.580 50 30 IFEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102746337 557378420 /nfs/dbraw/zinc/37/84/20/557378420.db2.gz YWVSTSAWISUWDQ-JBCNATCCSA-N 1 0 447.491 2.938 50 30 IFEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102876862 557406371 /nfs/dbraw/zinc/40/63/71/557406371.db2.gz LCTBXBZCYRJTMU-MRJHHRETSA-N 1 0 440.496 2.696 50 30 IFEARO COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102931350 557412671 /nfs/dbraw/zinc/41/26/71/557412671.db2.gz BCCVOQYGVCSTBJ-GROYHEBESA-N 1 0 443.525 2.530 50 30 IFEARO CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000025179978 557529043 /nfs/dbraw/zinc/52/90/43/557529043.db2.gz JKQADUHOWCRPSC-FQEVSTJZSA-N 1 0 443.931 2.566 50 30 IFEARO CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)c1C ZINC000004038774 562941192 /nfs/dbraw/zinc/94/11/92/562941192.db2.gz HISKNWJJBDLBMH-GOSISDBHSA-N 1 0 429.473 2.541 50 30 IFEARO COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020219743 563024110 /nfs/dbraw/zinc/02/41/10/563024110.db2.gz QSTWZVHIJRHFNG-OAQYLSRUSA-N 1 0 438.480 2.606 50 30 IFEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cc(F)c(F)c(F)c1)C2 ZINC000014745902 568826935 /nfs/dbraw/zinc/82/69/35/568826935.db2.gz FXBRONKASJWNKR-OAHLLOKOSA-N 1 0 434.462 2.606 50 30 IFEARO COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000020219589 569356799 /nfs/dbraw/zinc/35/67/99/569356799.db2.gz TVLKWCCQMVDWTG-IBGZPJMESA-N 1 0 425.485 2.629 50 30 IFEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(F)cc1 ZINC000020231383 569357029 /nfs/dbraw/zinc/35/70/29/569357029.db2.gz AGZMEWBPBJEBHB-HXUWFJFHSA-N 1 0 426.444 2.737 50 30 IFEARO COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)c1C ZINC000020290555 569359503 /nfs/dbraw/zinc/35/95/03/569359503.db2.gz IYUGRYZHDCSBDD-LJQANCHMSA-N 1 0 443.500 2.850 50 30 IFEARO N#Cc1ccccc1S(=O)(=O)N1CCC([NH+]2CCC(Oc3nccs3)CC2)CC1 ZINC000096122409 569385244 /nfs/dbraw/zinc/38/52/44/569385244.db2.gz FNHQBDKIPQYVEA-UHFFFAOYSA-N 1 0 432.571 2.711 50 30 IFEARO C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OCC)=C1CN1CC[NH+](CC)CC1 ZINC000096279738 569389489 /nfs/dbraw/zinc/38/94/89/569389489.db2.gz QVLLHTRRYQVMTC-OAQYLSRUSA-N 1 0 430.524 2.533 50 30 IFEARO COc1ccc(CNC(=O)[C@H](C)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000058512695 569455692 /nfs/dbraw/zinc/45/56/92/569455692.db2.gz HHTDJJYZPPHXFG-IBGZPJMESA-N 1 0 436.556 2.788 50 30 IFEARO Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008921961 569486871 /nfs/dbraw/zinc/48/68/71/569486871.db2.gz ILQHVXQKHGKIQS-HXUWFJFHSA-N 1 0 449.467 2.691 50 30 IFEARO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008952361 569489991 /nfs/dbraw/zinc/48/99/91/569489991.db2.gz OPYGUEHXILVUGD-FKPBQMAESA-N 1 0 438.568 2.794 50 30 IFEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccnc1 ZINC000009186640 569510286 /nfs/dbraw/zinc/51/02/86/569510286.db2.gz YNSGPLQLBCHSJC-FQEVSTJZSA-N 1 0 433.512 2.876 50 30 IFEARO