smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC[C@@H]1O[C@]2(Cc3c(cc(=O)c4c(O)cc(-c5ccc(O)cc5)oc3-4)O2)[C@H](O)[C@H]1O ZINC000095914411 560055642 /nfs/dbraw/zinc/05/56/42/560055642.db2.gz JPQIZNMBTLLOPM-NEKRIBJYSA-N 0 1 456.403 1.186 1 0 biogenic,in-vitro JDAFMN C[NH2+][C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)[P@](=O)([O-])O)C(C)C ZINC000013368139 562962131 /nfs/dbraw/zinc/96/21/31/562962131.db2.gz QNWHLBSNWDAJMZ-HBMCJLEFSA-N 0 1 477.498 1.526 1 0 JDAFMN CN(C)CCNS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1 ZINC000013645832 562980664 /nfs/dbraw/zinc/98/06/64/562980664.db2.gz LFQIWJLAFCSXKJ-UHFFFAOYSA-N 0 1 465.486 1.411 1 0 JDAFMN NC1=[NH+]C[C@@H](Cc2cc(I)c([O-])c(I)c2)C(N)=N1 ZINC000013757785 562988843 /nfs/dbraw/zinc/98/88/43/562988843.db2.gz FKVKQXNEQNABEB-ZCFIWIBFSA-N 0 1 470.052 1.865 1 0 JDAFMN COCCOCCN(CCOCCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1 ZINC000013822168 562997897 /nfs/dbraw/zinc/99/78/97/562997897.db2.gz ARVGDAMBVNQSCH-UHFFFAOYSA-N 0 1 452.620 1.738 1 0 JDAFMN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2nc3cc(Cl)ccc3s2)C1=O ZINC000014950097 563007113 /nfs/dbraw/zinc/00/71/13/563007113.db2.gz SRLCBDHMFDIPRY-AAEUAGOBSA-N 0 1 472.976 1.076 1 0 JDAFMN Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2)nc1[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000014979338 563010976 /nfs/dbraw/zinc/01/09/76/563010976.db2.gz ZUUXMVZRRTYKLW-HNNXBMFYSA-N 0 1 462.478 1.863 1 0 JDAFMN CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000015937095 563012320 /nfs/dbraw/zinc/01/23/20/563012320.db2.gz YEGCXHFRXGIOFZ-UHFFFAOYSA-N 0 1 451.524 1.611 3 0 JDAFMN CC(C)C[C@@H](CO)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000026028501 563022161 /nfs/dbraw/zinc/02/21/61/563022161.db2.gz YWWNWOIUUDYXKA-MDNUFGMLSA-N 0 1 499.656 1.981 1 0 JDAFMN COC(=O)c1ccc(/C=c2\[n-]c(=O)/c(=C/c3ccc(SCC[NH+](C)C)s3)[nH]c2=O)cc1 ZINC000026578237 563031123 /nfs/dbraw/zinc/03/11/23/563031123.db2.gz ZJFMOOMOCJVHOS-MZGHLJKDSA-N 0 1 457.577 1.223 1 0 JDAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2ccccc2OCc2c(C(N)=O)no[n+]2[O-])C1C(=O)OC ZINC000027622085 563047248 /nfs/dbraw/zinc/04/72/48/563047248.db2.gz AFTWBBCJNCXAQT-FABDANFUSA-N 0 1 458.427 1.407 1 0 JDAFMN CC(C)OC(=O)[C@@H](Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000027630782 563047637 /nfs/dbraw/zinc/04/76/37/563047637.db2.gz VDRBTDAIOSZVMK-JOCHJYFZSA-N 0 1 498.605 1.713 1 0 JDAFMN CN(C)C(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O ZINC000028895756 563085692 /nfs/dbraw/zinc/08/56/92/563085692.db2.gz MMHODSINCYCTKD-UHFFFAOYSA-N 0 1 497.577 1.826 1 0 JDAFMN CN1CCN(C(=O)c2cc(F)ccc2CNC(=O)c2nc(C(C)(C)C)n(C)c(=O)c2O)CC1 ZINC000029046991 563092496 /nfs/dbraw/zinc/09/24/96/563092496.db2.gz CTRQACJVRNOHLW-UHFFFAOYSA-N 0 1 459.522 1.240 1 0 JDAFMN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)[P@](=O)([O-])O ZINC000029047957 563092589 /nfs/dbraw/zinc/09/25/89/563092589.db2.gz OOHHTYUAWYIPAM-LYARXQMPSA-N 0 1 493.497 1.361 1 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1 ZINC000036107672 563122165 /nfs/dbraw/zinc/12/21/65/563122165.db2.gz LLHWWSMXVXSYOQ-MSOLQXFVSA-N 0 1 494.543 1.231 1 0 JDAFMN CC(C)(C)[C@@H](NCC(=O)[O-])C(=O)NC1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2ccccc2C1 ZINC000036179061 563123523 /nfs/dbraw/zinc/12/35/23/563123523.db2.gz ITWYDLRLERCMPL-NRFANRHFSA-N 0 1 479.581 1.330 1 0 JDAFMN CC[C@H](C)C[C@@H](NCC(=O)[O-])C(=O)NC1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2ccccc2C1 ZINC000036179048 563123530 /nfs/dbraw/zinc/12/35/30/563123530.db2.gz MVGFWGOPAJYKTG-HTAPYJJXSA-N 0 1 493.608 1.720 1 0 JDAFMN CC(C)C[C@@H](NCC(=O)[O-])C(=O)NC1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2ccccc2C1 ZINC000036179058 563123532 /nfs/dbraw/zinc/12/35/32/563123532.db2.gz KCOKYDPGATVVMB-OAQYLSRUSA-N 0 1 479.581 1.330 1 0 JDAFMN CC(C)[C@@H](NCC(=O)[O-])C(=O)N[C@H](C(=O)NCc1ccc(C(N)=[NH2+])cc1)C1Cc2ccccc2C1 ZINC000036179076 563123537 /nfs/dbraw/zinc/12/35/37/563123537.db2.gz LVMBVJXKKILQII-PKTZIBPZSA-N 0 1 479.581 1.185 1 0 JDAFMN O=S(=O)(NCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2 ZINC000036380436 563127628 /nfs/dbraw/zinc/12/76/28/563127628.db2.gz VKISUPQZQYQECK-UHFFFAOYSA-N 0 1 462.496 1.773 3 0 JDAFMN Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COC(=O)[C@@H]5CCCN5)OC4=O)cc3F)cn2)n1 ZINC000036436213 563130168 /nfs/dbraw/zinc/13/01/68/563130168.db2.gz WPCRKGGFKLMXLZ-BEFAXECRSA-N 0 1 467.461 1.699 1 0 JDAFMN CN(CC(=O)N1CCN(S(C)(=O)=O)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040425014 563143048 /nfs/dbraw/zinc/14/30/48/563143048.db2.gz VTXBIFZQEOMVGA-INIZCTEOSA-N 0 1 463.431 1.998 1 0 JDAFMN CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H]1CCc2ccccc21 ZINC000040465966 563144174 /nfs/dbraw/zinc/14/41/74/563144174.db2.gz WYDZAWHFVDZSDP-XJUOHMSHSA-N 0 1 452.555 1.323 1 0 JDAFMN O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CN1CCCC1 ZINC000040976614 563162146 /nfs/dbraw/zinc/16/21/46/563162146.db2.gz YOOCPUSFCXBQHY-IBGZPJMESA-N 0 1 484.578 1.592 1 0 JDAFMN Cc1ccc(-c2nn(Cc3nn(CN4CCN(C)CC4)c(=S)n3-c3ccccc3)c(=O)n2N)cc1 ZINC000043025271 563165411 /nfs/dbraw/zinc/16/54/11/563165411.db2.gz PXUBNERCTGBYSD-UHFFFAOYSA-N 0 1 491.625 1.704 1 0 JDAFMN CN(C)S(=O)(=O)c1ccc(Nc2nc(NCC[C@H]3C=NC=N3)nc3cc[nH]c(=O)c32)cc1 ZINC000049744794 563203249 /nfs/dbraw/zinc/20/32/49/563203249.db2.gz GDGSLIDPPZOZFS-AWEZNQCLSA-N 0 1 454.516 1.595 1 0 JDAFMN CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCCCN4CCN(c5ncccn5)CC4)C(=O)[C@H]31)[C@H](C)C2 ZINC000058538017 563206997 /nfs/dbraw/zinc/20/69/97/563206997.db2.gz NKEKMFGQCZYHDW-QIVNQRHPSA-N 0 1 481.597 1.898 1 0 JDAFMN C[C@@]1(CCc2ccc(N)c(CCOCO)c2)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593547 560065113 /nfs/dbraw/zinc/06/51/13/560065113.db2.gz WIXRADMAKGQMRN-RDGATRHJSA-N 0 1 471.506 1.769 1 0 biogenic,in-vitro JDAFMN COc1cc([C@H]2c3cc4c(cc3[C@@H](NC[C@H](O)CO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000005882571 562935602 /nfs/dbraw/zinc/93/56/02/562935602.db2.gz LEKYLXNCQMVSSQ-YHZRHELHSA-N 0 1 487.505 1.360 1 0 JDAFMN COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1cnc[nH]1)=NO2 ZINC000013308557 562962048 /nfs/dbraw/zinc/96/20/48/562962048.db2.gz MDUQIEXQKMPARD-UKRRQHHQSA-N 0 1 476.125 1.490 1 0 in-vivo JDAFMN CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000013580786 562975743 /nfs/dbraw/zinc/97/57/43/562975743.db2.gz HHQCUGBDBZSMKQ-VABKMULXSA-N 0 1 480.609 1.895 1 0 JDAFMN Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)[O-])cc2)[nH+]1 ZINC000013813873 562996108 /nfs/dbraw/zinc/99/61/08/562996108.db2.gz WBIUNXVKIMTWNG-FQEVSTJZSA-N 0 1 468.535 1.611 1 0 JDAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(=O)[nH]n2)c1Br ZINC000013815734 562996468 /nfs/dbraw/zinc/99/64/68/562996468.db2.gz LTUFGJPPYKPMHS-UHFFFAOYSA-N 0 1 460.291 1.943 1 0 JDAFMN CN1CCN(C(=O)c2ccccc2)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000014979293 563010937 /nfs/dbraw/zinc/01/09/37/563010937.db2.gz BMTUWFRODUAELZ-IBGZPJMESA-N 0 1 479.512 1.684 1 0 JDAFMN CN1CCOC[C@H]1c1nc(C(=O)NCc2ccc(F)c(Br)c2)c(O)c(=O)n1C ZINC000014979411 563010946 /nfs/dbraw/zinc/01/09/46/563010946.db2.gz RJERBALBBSBKNK-ZDUSSCGKSA-N 0 1 455.284 1.321 1 0 JDAFMN CN1CCCN([C@@H]2CCCCn3c(=O)c(O)c(C(=O)NCc4ccc(F)cc4)nc32)S1(=O)=O ZINC000014979560 563010959 /nfs/dbraw/zinc/01/09/59/563010959.db2.gz MLZLLJYDSOKIQG-MRXNPFEDSA-N 0 1 479.534 1.125 1 0 JDAFMN CN1CCN(C(=O)c2ccccc2)C[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000014979290 563011000 /nfs/dbraw/zinc/01/10/00/563011000.db2.gz BMTUWFRODUAELZ-LJQANCHMSA-N 0 1 479.512 1.684 1 0 JDAFMN [NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ccccc3CO)CC[C@H]12)c1ccccc1 ZINC000026375731 563026061 /nfs/dbraw/zinc/02/60/61/563026061.db2.gz STZIUFQAPITJHW-LZQZEXGQSA-N 0 1 453.520 1.757 1 0 JDAFMN CCOC(=O)[C@@H](C)n1nnn(CCN2CCC(COC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026392194 563027287 /nfs/dbraw/zinc/02/72/87/563027287.db2.gz MBIKCAQMMFLWLO-LJQANCHMSA-N 0 1 488.589 1.488 1 0 JDAFMN COC(=O)[C@@H](CCSC[C@@H]1C[C@@H](O)[C@H](n2ccc3c2nc[nH+]c3N)O1)[N-]C(=O)C(F)(F)F ZINC000027521609 563045024 /nfs/dbraw/zinc/04/50/24/563045024.db2.gz KOJYKXGTDXNCMQ-AYIJCJCZSA-N 0 1 477.465 1.005 1 0 JDAFMN CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1 ZINC000028652744 563074068 /nfs/dbraw/zinc/07/40/68/563074068.db2.gz SCNPNBGMTVLCGU-UHFFFAOYSA-N 0 1 484.601 1.834 1 0 JDAFMN CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000028652678 563074092 /nfs/dbraw/zinc/07/40/92/563074092.db2.gz UEYXTWVZCSQOIE-UHFFFAOYSA-N 0 1 460.966 1.698 1 0 JDAFMN CCCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O ZINC000029038541 563090804 /nfs/dbraw/zinc/09/08/04/563090804.db2.gz VNMHSABXMYDRHT-UHFFFAOYSA-N 0 1 491.570 1.763 1 0 JDAFMN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)[P@](=O)([O-])O ZINC000029047955 563092621 /nfs/dbraw/zinc/09/26/21/563092621.db2.gz OOHHTYUAWYIPAM-ZQEFQCJFSA-N 0 1 493.497 1.361 1 0 JDAFMN Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(O)c(N)c2)C1 ZINC000029125646 563094825 /nfs/dbraw/zinc/09/48/25/563094825.db2.gz SGCIAOLKXTXQDD-CQSZACIVSA-N 0 1 451.449 1.696 1 0 JDAFMN CN1CCN(CCCNc2ncc3c(n2)n(-c2ccc4c(c2)CCC4)cc(C(N)=O)c3=O)CC1 ZINC000029126077 563095088 /nfs/dbraw/zinc/09/50/88/563095088.db2.gz UJRLDULLNVFNTH-UHFFFAOYSA-N 0 1 461.570 1.418 1 0 JDAFMN C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)n1nc2cccc3c2c1-c1cccc(Cl)c1C3=O ZINC000029388451 563101541 /nfs/dbraw/zinc/10/15/41/563101541.db2.gz YHYKCPCBRPQORN-SJCJKPOMSA-N 0 1 479.924 1.996 1 0 JDAFMN CN(C)CCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000032086655 563109535 /nfs/dbraw/zinc/10/95/35/563109535.db2.gz SKRVKNLFPOFOCT-UHFFFAOYSA-N 0 1 493.539 1.766 1 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cc1 ZINC000033965828 563111395 /nfs/dbraw/zinc/11/13/95/563111395.db2.gz KVGJPCGVLIPRKV-UXHICEINSA-N 0 1 455.559 1.367 1 0 JDAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(O)c1)N(C)[C@H]2c1cccc(O)c1 ZINC000034209477 563112533 /nfs/dbraw/zinc/11/25/33/563112533.db2.gz TYWLIXICQKUFQP-OTLGMJNYSA-N 0 1 468.506 1.659 1 0 JDAFMN Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(N3CCN(CCO)CC3)cc2)C1 ZINC000035802661 563120490 /nfs/dbraw/zinc/12/04/90/563120490.db2.gz BAKITQBZSSVMRT-XMMPIXPASA-N 0 1 494.571 1.674 1 0 JDAFMN NC(=[NH2+])c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cs1 ZINC000036107684 563122285 /nfs/dbraw/zinc/12/22/85/563122285.db2.gz RAQOKYMWHQDDKF-SJORKVTESA-N 0 1 461.588 1.429 1 0 JDAFMN CSCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)CC(C)C ZINC000036286731 563125453 /nfs/dbraw/zinc/12/54/53/563125453.db2.gz VSKFBIBWZDLGMN-SNRMKQJTSA-N 0 1 452.621 1.167 1 0 JDAFMN COc1ccccc1N1CCN(CCCN2CCCCn3c4c(nc32)n(C)c(=O)n(C)c4=O)CC1 ZINC000039109514 563136125 /nfs/dbraw/zinc/13/61/25/563136125.db2.gz CIHHVEQKQQLSLK-UHFFFAOYSA-N 0 1 481.601 1.255 1 0 JDAFMN CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CCc2ccccc21 ZINC000040801484 563148609 /nfs/dbraw/zinc/14/86/09/563148609.db2.gz FDMHPPSWMQPTLX-XJUOHMSHSA-N 0 1 452.555 1.323 1 0 JDAFMN CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1CCc2ccccc21 ZINC000040801492 563148626 /nfs/dbraw/zinc/14/86/26/563148626.db2.gz FDMHPPSWMQPTLX-FUDKSRODSA-N 0 1 452.555 1.323 1 0 JDAFMN C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12 ZINC000043206264 563168748 /nfs/dbraw/zinc/16/87/48/563168748.db2.gz KPGRBXFKZBEPEJ-UYGLSEIWSA-N 0 1 468.598 1.542 1 0 JDAFMN NC(=O)CC[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)C(=O)OCc1ccccc1 ZINC000045387471 563194709 /nfs/dbraw/zinc/19/47/09/563194709.db2.gz LKPPQGWZTYXAKR-HNNXBMFYSA-N 0 1 485.932 1.469 1 0 JDAFMN O=C(NCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)N[C@H]3CCCCNC3=O)cc2c1=O ZINC000049808160 563204332 /nfs/dbraw/zinc/20/43/32/563204332.db2.gz RRNWQAVBVCSBQT-FQEVSTJZSA-N 0 1 468.535 1.405 1 0 JDAFMN CC(=O)C[C@H]1[C@@H](O)[C@@]2(Cc3c(cc(=O)c4c(O)cc(-c5ccc(O)cc5)oc3-4)O2)O[C@@H]1CO ZINC000095914409 560055627 /nfs/dbraw/zinc/05/56/27/560055627.db2.gz FOHLPPIHKVBGJI-NKCATTGYSA-N 0 1 454.431 1.850 1 0 biogenic,in-vitro JDAFMN CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000001538430 562920662 /nfs/dbraw/zinc/92/06/62/562920662.db2.gz DQIDMCUBRKTNER-OAHLLOKOSA-N 0 1 464.400 1.113 1 0 JDAFMN C[NH2+][C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)[P@](=O)([O-])O)C(C)C ZINC000013368147 562962138 /nfs/dbraw/zinc/96/21/38/562962138.db2.gz AFAFFSSNAUKMNO-HBMCJLEFSA-N 0 1 493.497 1.232 1 0 JDAFMN NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)NCC(=O)[O-])CC1 ZINC000013473940 562966547 /nfs/dbraw/zinc/96/65/47/562966547.db2.gz GHWRBBJQCGYAEU-PZJWPPBQSA-N 0 1 459.591 1.418 1 0 JDAFMN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2[nH]ncc2C1 ZINC000013539156 562973001 /nfs/dbraw/zinc/97/30/01/562973001.db2.gz RSABBRZQCYGQQN-SFHVURJKSA-N 0 1 469.567 1.743 1 0 JDAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1 ZINC000013813887 562996066 /nfs/dbraw/zinc/99/60/66/562996066.db2.gz TYWLIXICQKUFQP-YQXZIBMNSA-N 0 1 468.506 1.659 1 0 JDAFMN NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl ZINC000013835318 563001274 /nfs/dbraw/zinc/00/12/74/563001274.db2.gz WRRDDCJKKKYPDM-UHFFFAOYSA-N 0 1 479.792 1.583 1 0 JDAFMN NC(=O)c1cc2c(cncc2Oc2ccc(/C=C/C(=O)NCCN(CCO)CCO)cc2)s1 ZINC000013864433 563003925 /nfs/dbraw/zinc/00/39/25/563003925.db2.gz UBIYQKXFSXDRGL-ZZXKWVIFSA-N 0 1 470.551 1.604 1 0 JDAFMN CN([C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CCCC1 ZINC000014979561 563010984 /nfs/dbraw/zinc/01/09/84/563010984.db2.gz GJDMGRQVNYSRDY-MRXNPFEDSA-N 0 1 479.534 1.125 1 0 JDAFMN CN([C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CCCCC1 ZINC000014979569 563011082 /nfs/dbraw/zinc/01/10/82/563011082.db2.gz LTUSVDCRXDKMHA-KRWDZBQOSA-N 0 1 493.561 1.515 1 0 JDAFMN CCCn1c2[nH]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)nc2c(=O)n(CCC)c1=O ZINC000026015531 563021878 /nfs/dbraw/zinc/02/18/78/563021878.db2.gz RFOUTECLIYSGOW-UHFFFAOYSA-N 0 1 462.576 1.213 1 0 JDAFMN CCOC(=O)[C@H](C)n1nnn(CCN2CCC(COC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026392197 563027299 /nfs/dbraw/zinc/02/72/99/563027299.db2.gz MBIKCAQMMFLWLO-IBGZPJMESA-N 0 1 488.589 1.488 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[NH2+]CCCCCCNC1=O)[P@@](=O)([O-])O ZINC000026577728 563030861 /nfs/dbraw/zinc/03/08/61/563030861.db2.gz VQRAQARVKZXXCJ-CEXWTWQISA-N 0 1 462.572 1.839 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[NH2+]CCCCCCNC1=O)[P@](=O)([O-])O ZINC000026577728 563030862 /nfs/dbraw/zinc/03/08/62/563030862.db2.gz VQRAQARVKZXXCJ-CEXWTWQISA-N 0 1 462.572 1.839 1 0 JDAFMN COCCc1ccc(OC[C@@H](O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026734135 563034327 /nfs/dbraw/zinc/03/43/27/563034327.db2.gz BLVNRIFTKIDVAZ-QFIPXVFZSA-N 0 1 463.600 1.809 1 0 JDAFMN N[C@H](Cc1ccccn1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000026817800 563035538 /nfs/dbraw/zinc/03/55/38/563035538.db2.gz CJTFDRMMHAZJHV-RBUKOAKNSA-N 0 1 468.949 1.278 1 0 JDAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(O)c1)N(C)[C@@H]2c1cccc(O)c1 ZINC000028118282 563056652 /nfs/dbraw/zinc/05/66/52/563056652.db2.gz TYWLIXICQKUFQP-OUYJLQGDSA-N 0 1 468.506 1.659 1 0 JDAFMN CN(C(=O)[C@@H]1Cc2cccc([N-]S(C)(=O)=O)c2O1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530733 563068873 /nfs/dbraw/zinc/06/88/73/563068873.db2.gz YAPVIJGWCDQIJZ-TYPHKJRUSA-N 0 1 459.568 1.628 1 0 JDAFMN CN(C(=O)[C@@H]1Cc2cccc([N-]S(C)(=O)=O)c2O1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530733 563068874 /nfs/dbraw/zinc/06/88/74/563068874.db2.gz YAPVIJGWCDQIJZ-TYPHKJRUSA-N 0 1 459.568 1.628 1 0 JDAFMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000029331103 563100597 /nfs/dbraw/zinc/10/05/97/563100597.db2.gz ITIWBHIPCRKAIO-XWGVYQGASA-N 0 1 491.592 1.690 1 0 JDAFMN O=C(CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O)NCCc1cnc[nH]1 ZINC000029464550 563104081 /nfs/dbraw/zinc/10/40/81/563104081.db2.gz XLJLQCXVEZVMCX-UHFFFAOYSA-N 0 1 481.987 1.470 1 0 JDAFMN CS(=O)(=O)N(CCNS(=O)(=O)c1ccccc1)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 ZINC000029487949 563105670 /nfs/dbraw/zinc/10/56/70/563105670.db2.gz MTXBACSVBMJQHO-KNQAVFIVSA-N 0 1 463.625 1.988 1 0 JDAFMN CCOCCN(CCOCC)C[C@@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 ZINC000029565689 563107369 /nfs/dbraw/zinc/10/73/69/563107369.db2.gz YEZCNFMFSFAXNO-IBGZPJMESA-N 0 1 454.564 1.685 1 0 JDAFMN CCN(CCN(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1 ZINC000034251721 563112814 /nfs/dbraw/zinc/11/28/14/563112814.db2.gz YLBFKSSPFIKDLO-UHFFFAOYSA-N 0 1 469.571 1.945 1 0 JDAFMN Cc1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@H](CC2CCCCC2)NCC(=O)[O-])sc1C(N)=[NH2+] ZINC000034803964 563116329 /nfs/dbraw/zinc/11/63/29/563116329.db2.gz GJKMIUMNDMWVGF-ROUUACIJSA-N 0 1 475.615 1.737 1 0 JDAFMN CC(C)[C@@H](NCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000036179079 563123540 /nfs/dbraw/zinc/12/35/40/563123540.db2.gz RGZRIGHDUGTQLR-PZJWPPBQSA-N 0 1 453.543 1.013 1 0 JDAFMN COc1ccccc1N1CCN(CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2CCCCC2)CC1 ZINC000036248173 563124996 /nfs/dbraw/zinc/12/49/96/563124996.db2.gz JVHMDHHJHBRPMS-NRFANRHFSA-N 0 1 487.645 1.654 1 0 JDAFMN CSCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C)CC(C)C ZINC000036286726 563125469 /nfs/dbraw/zinc/12/54/69/563125469.db2.gz VSKFBIBWZDLGMN-MNEFBYGVSA-N 0 1 452.621 1.167 1 0 JDAFMN O=S(=O)(N[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F ZINC000036380426 563127623 /nfs/dbraw/zinc/12/76/23/563127623.db2.gz GTNGQRRXRAEINQ-GFCCVEGCSA-N 0 1 460.480 1.478 3 0 JDAFMN O=S(=O)(N[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F ZINC000036388035 563129340 /nfs/dbraw/zinc/12/93/40/563129340.db2.gz GTNGQRRXRAEINQ-LBPRGKRZSA-N 0 1 460.480 1.478 3 0 JDAFMN COc1ccccc1N1CCN(CCCN2C(=O)C[C@H](NC(=O)c3ccccc3)C2=O)CC1 ZINC000038157709 563132955 /nfs/dbraw/zinc/13/29/55/563132955.db2.gz KHLVSEYSAPQFEE-FQEVSTJZSA-N 0 1 450.539 1.765 1 0 JDAFMN COCCOc1cnc2c(c1)CN(CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2 ZINC000038481205 563134863 /nfs/dbraw/zinc/13/48/63/563134863.db2.gz WTVGRQMKZKEDRJ-UHFFFAOYSA-N 0 1 475.513 1.795 1 0 JDAFMN O=C(Cn1ccc(=O)[nH]c1=O)N(CCO)CCNC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000040406244 563140103 /nfs/dbraw/zinc/14/01/03/563140103.db2.gz AJVQPSILOBTNLL-UHFFFAOYSA-N 0 1 498.583 1.939 1 0 JDAFMN CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000040464963 563144040 /nfs/dbraw/zinc/14/40/40/563144040.db2.gz ATSWANWTWIQIGM-RJGXRXQPSA-N 0 1 499.656 1.981 1 0 JDAFMN Nc1cc(=O)[nH]c(-c2cc(I)c(O)c(I)c2)n1 ZINC000040455534 563144046 /nfs/dbraw/zinc/14/40/46/563144046.db2.gz VKPWJVJHNFHKSQ-UHFFFAOYSA-N 0 1 454.993 1.934 1 0 JDAFMN N[C@H](C(=O)N[C@@H](CCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-])C(c1ccccc1)c1ccccc1 ZINC000040556793 563145293 /nfs/dbraw/zinc/14/52/93/563145293.db2.gz BFQFLTCIZRHJBI-ONTIZHBOSA-N 0 1 452.555 1.445 1 0 JDAFMN CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCCCN4CCN(c5ncccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2 ZINC000040898477 563154347 /nfs/dbraw/zinc/15/43/47/563154347.db2.gz NKEKMFGQCZYHDW-XBTVQFBPSA-N 0 1 481.597 1.898 1 0 JDAFMN CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)nc1 ZINC000040933130 563156724 /nfs/dbraw/zinc/15/67/24/563156724.db2.gz SCQVTRFXCLAKRG-VDZJLULYSA-N 0 1 480.587 1.385 1 0 JDAFMN NC(=O)C[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)C(=O)OCc1ccccc1 ZINC000045390019 563194986 /nfs/dbraw/zinc/19/49/86/563194986.db2.gz AVTSRQHMLFYNAN-AWEZNQCLSA-N 0 1 471.905 1.079 1 0 JDAFMN CN(C)S(=O)(=O)c1ccc(Nc2nc(NCC[C@@H]3C=NC=N3)nc3cc[nH]c(=O)c32)cc1 ZINC000049744793 563203261 /nfs/dbraw/zinc/20/32/61/563203261.db2.gz GDGSLIDPPZOZFS-CQSZACIVSA-N 0 1 454.516 1.595 1 0 JDAFMN CN([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)[C@H]1CCCOC1 ZINC000058590243 563208041 /nfs/dbraw/zinc/20/80/41/563208041.db2.gz ACLQXZYEHGWULL-BJLQDIEVSA-N 0 1 467.611 1.086 1 0 JDAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(O)cc1)N(C)[C@H]2c1ccc(O)cc1 ZINC000058662367 563208692 /nfs/dbraw/zinc/20/86/92/563208692.db2.gz LVSYUBVMKIAVCP-OTLGMJNYSA-N 0 1 468.506 1.659 1 0 JDAFMN O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCN(c2ccc(F)cc2)CC1 ZINC000004035250 194371331 /nfs/dbraw/zinc/37/13/31/194371331.db2.gz DFMRSLQEHPZNJA-UHFFFAOYSA-N 0 1 493.583 1.975 3 0 JDAFMN CC(=O)OC[C@@H]1O[C@@]2(Cc3c(cc(=O)c4c(O)cc(-c5ccc(O)cc5)oc3-4)O2)[C@@H](O)[C@@H]1O ZINC000014657691 560224146 /nfs/dbraw/zinc/22/41/46/560224146.db2.gz JPQIZNMBTLLOPM-NKRSRWBGSA-N 0 1 456.403 1.186 1 0 biogenic,in-vitro JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH2+]CCCCCCNC1=O)[P@@](=O)([O-])O ZINC000003800923 562928439 /nfs/dbraw/zinc/92/84/39/562928439.db2.gz VQRAQARVKZXXCJ-GBESFXJTSA-N 0 1 462.572 1.839 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH2+]CCCCCCNC1=O)[P@](=O)([O-])O ZINC000003800923 562928441 /nfs/dbraw/zinc/92/84/41/562928441.db2.gz VQRAQARVKZXXCJ-GBESFXJTSA-N 0 1 462.572 1.839 1 0 JDAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000013478592 562967271 /nfs/dbraw/zinc/96/72/71/562967271.db2.gz KHMNQJDESQDVPF-FKBYEOEOSA-N 0 1 452.555 1.083 1 0 JDAFMN CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013746978 562988307 /nfs/dbraw/zinc/98/83/07/562988307.db2.gz DQIDMCUBRKTNER-HNNXBMFYSA-N 0 1 464.400 1.113 1 0 JDAFMN COC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C ZINC000013802643 562994610 /nfs/dbraw/zinc/99/46/10/562994610.db2.gz GPPNBBJPBBWGSB-SSKFGXFMSA-N 0 1 453.539 1.510 1 0 JDAFMN CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C ZINC000013802641 562994673 /nfs/dbraw/zinc/99/46/73/562994673.db2.gz RJRJGVKPIDBULD-SSKFGXFMSA-N 0 1 452.555 1.083 1 0 JDAFMN CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](O)c3ccccc3)C4)cc2)CC1 ZINC000014951637 563007242 /nfs/dbraw/zinc/00/72/42/563007242.db2.gz KGHHVSJZWGWWDG-JOCHJYFZSA-N 0 1 460.538 1.990 1 0 JDAFMN CN([C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CCCC1 ZINC000014979563 563010906 /nfs/dbraw/zinc/01/09/06/563010906.db2.gz GJDMGRQVNYSRDY-INIZCTEOSA-N 0 1 479.534 1.125 1 0 JDAFMN CN(C(=O)Cn1cccn1)[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979497 563010922 /nfs/dbraw/zinc/01/09/22/563010922.db2.gz KPJHOLUWNNZYHG-MRXNPFEDSA-N 0 1 454.462 1.208 1 0 JDAFMN CN1CCOC[C@@H]1c1nc(C(=O)NCc2ccc(F)c(Br)c2)c(O)c(=O)n1C ZINC000014979408 563010992 /nfs/dbraw/zinc/01/09/92/563010992.db2.gz RJERBALBBSBKNK-CYBMUJFWSA-N 0 1 455.284 1.321 1 0 JDAFMN C[C@H](NC(=O)c1nc[nH]c1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000015935511 563012013 /nfs/dbraw/zinc/01/20/13/563012013.db2.gz XNNRBQQBTSJBHG-INIZCTEOSA-N 0 1 464.478 1.745 3 0 JDAFMN CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)CC1 ZINC000020754012 563016355 /nfs/dbraw/zinc/01/63/55/563016355.db2.gz HJOSHLDSUQTKDK-UHFFFAOYSA-N 0 1 462.572 1.011 3 0 JDAFMN COC(=O)[C@H](CCSC[C@@H]1C[C@@H](O)[C@H](n2ccc3c2nc[nH+]c3N)O1)[N-]C(=O)C(F)(F)F ZINC000027521612 563045021 /nfs/dbraw/zinc/04/50/21/563045021.db2.gz KOJYKXGTDXNCMQ-APAOZMKASA-N 0 1 477.465 1.005 1 0 JDAFMN Cc1cccc(C)c1OCCN1CCN(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000027719890 563050274 /nfs/dbraw/zinc/05/02/74/563050274.db2.gz SCSMITYUFBTEGA-UHFFFAOYSA-N 0 1 454.575 1.137 1 0 JDAFMN CC[C@H](C)[C@@H](NC(=O)CCc1ccc(O)cc1)C(=O)N1CCN(CCOC(=O)[C@@H]2CCCN2)CC1 ZINC000027859707 563052201 /nfs/dbraw/zinc/05/22/01/563052201.db2.gz ODDZDPVYCGVHFS-NGYIFUPDSA-N 0 1 488.629 1.295 1 0 JDAFMN CCC(=O)N(c1ccccc1)C1(COC(=O)OC)CCN(CCn2nnn(CC)c2=O)CC1 ZINC000028020338 563055266 /nfs/dbraw/zinc/05/52/66/563055266.db2.gz ALZJLPLCVLHNKW-UHFFFAOYSA-N 0 1 460.535 1.521 1 0 JDAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(O)cc1)N(C)[C@@H]2c1ccc(O)cc1 ZINC000028105801 563056248 /nfs/dbraw/zinc/05/62/48/563056248.db2.gz LVSYUBVMKIAVCP-OUYJLQGDSA-N 0 1 468.506 1.659 1 0 JDAFMN CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2OC)CC1 ZINC000028652686 563074090 /nfs/dbraw/zinc/07/40/90/563074090.db2.gz PEYDMABUFGPSHJ-UHFFFAOYSA-N 0 1 470.574 1.443 1 0 JDAFMN O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)ccc(O)c2F)CC1 ZINC000036380413 563127604 /nfs/dbraw/zinc/12/76/04/563127604.db2.gz OBBOIENHEZGLFT-UHFFFAOYSA-N 0 1 476.479 1.137 1 0 JDAFMN CC(C)N(C(=O)C(=O)N(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 ZINC000040430032 563143563 /nfs/dbraw/zinc/14/35/63/563143563.db2.gz RFIKVEPXYXLFRO-UHFFFAOYSA-N 0 1 469.473 1.299 1 0 JDAFMN Cc1nc(-c2[nH]c(N3CCN(S(C)(=O)=O)CC3)nc2-c2ccc3ncnn3c2)ccc1F ZINC000040934806 563157528 /nfs/dbraw/zinc/15/75/28/563157528.db2.gz BJFZENQVDHGYIC-UHFFFAOYSA-N 0 1 456.507 1.711 1 0 JDAFMN CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O ZINC000040976124 563162052 /nfs/dbraw/zinc/16/20/52/563162052.db2.gz IFUYCPBPFWJXSQ-FUDKSRODSA-N 0 1 482.625 1.913 1 0 JDAFMN Cc1c(C)c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(N(C)C)CC4)CC3)c2)n[nH]c1=O ZINC000045337236 563190423 /nfs/dbraw/zinc/19/04/23/563190423.db2.gz WAVBTKPDIZFGSX-UHFFFAOYSA-N 0 1 455.534 1.495 1 0 JDAFMN CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1I ZINC000049019184 563197553 /nfs/dbraw/zinc/19/75/53/563197553.db2.gz PBRGPWBZQBYGAW-UORFTKCHSA-N 0 1 467.260 1.226 1 0 JDAFMN CC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](CNCc2nc3ccccc3[nH]2)[C@H]2OC(C)(C)O[C@@H]12 ZINC000049089051 563201776 /nfs/dbraw/zinc/20/17/76/563201776.db2.gz IMOBHAGUIDZXEM-FZSUZORESA-N 0 1 460.531 1.398 1 0 JDAFMN CNC(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O ZINC000003925337 562929950 /nfs/dbraw/zinc/92/99/50/562929950.db2.gz KBXRRIUYQIDSON-UHFFFAOYSA-N 0 1 487.513 1.694 1 0 investigational JDAFMN O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCN(c2ccccn2)CC1 ZINC000008606969 562946915 /nfs/dbraw/zinc/94/69/15/562946915.db2.gz UFPSCPPSMMIRQP-UHFFFAOYSA-N 0 1 483.550 1.319 3 0 JDAFMN C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccccc1)C(=O)[O-] ZINC000012502561 562960342 /nfs/dbraw/zinc/96/03/42/562960342.db2.gz HDGWGGCPTVXRNA-QMMLZNLJSA-N 0 1 482.585 1.437 1 0 in-vivo JDAFMN NC(=[NH2+])N1CCC(OCC[C@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)NCC(=O)[O-])CC1 ZINC000013473941 562966533 /nfs/dbraw/zinc/96/65/33/562966533.db2.gz GHWRBBJQCGYAEU-TZIWHRDSSA-N 0 1 459.591 1.418 1 0 JDAFMN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2n1 ZINC000013818812 562997084 /nfs/dbraw/zinc/99/70/84/562997084.db2.gz FIUZYXQOOPQPKI-UHFFFAOYSA-N 0 1 481.538 1.269 1 0 JDAFMN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2nc3ccc(Cl)cc3s2)C1=O ZINC000014950100 563007096 /nfs/dbraw/zinc/00/70/96/563007096.db2.gz KOOMWRKYGHYHOT-FZMZJTMJSA-N 0 1 472.976 1.076 1 0 JDAFMN CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000014979273 563010839 /nfs/dbraw/zinc/01/08/39/563010839.db2.gz OYONWQXYFWBPAD-MRXNPFEDSA-N 0 1 475.521 1.779 1 0 JDAFMN CN(C(=O)Cn1cccn1)[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979501 563010879 /nfs/dbraw/zinc/01/08/79/563010879.db2.gz KPJHOLUWNNZYHG-INIZCTEOSA-N 0 1 454.462 1.208 1 0 JDAFMN CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1 ZINC000020327757 563015958 /nfs/dbraw/zinc/01/59/58/563015958.db2.gz WQKOJVUJQYBYTG-UHFFFAOYSA-N 0 1 450.561 1.086 3 0 aggregator JDAFMN CSc1nnc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H]([NH3+])c4ccccc4)[C@H]3CC2)s1 ZINC000026296023 563026036 /nfs/dbraw/zinc/02/60/36/563026036.db2.gz SDOCLGDTTYTJJS-RTXFEEFZSA-N 0 1 477.593 1.838 1 0 JDAFMN CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[N@@H+](C)CCCCCNC1=O)P(=O)([O-])[O-] ZINC000026575926 563030498 /nfs/dbraw/zinc/03/04/98/563030498.db2.gz MRSFIXXIBYAAQD-CEXWTWQISA-N 0 1 462.572 1.792 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[N@H+](C)CCCCCNC1=O)P(=O)([O-])O ZINC000026575926 563030499 /nfs/dbraw/zinc/03/04/99/563030499.db2.gz MRSFIXXIBYAAQD-CEXWTWQISA-N 0 1 462.572 1.792 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[N@@H+](C)CCCCCNC1=O)P(=O)([O-])O ZINC000026575926 563030500 /nfs/dbraw/zinc/03/05/00/563030500.db2.gz MRSFIXXIBYAAQD-CEXWTWQISA-N 0 1 462.572 1.792 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[NH+](C)CCCCCNC1=O)[P@@](=O)([O-])O ZINC000026575926 563030501 /nfs/dbraw/zinc/03/05/01/563030501.db2.gz MRSFIXXIBYAAQD-CEXWTWQISA-N 0 1 462.572 1.792 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[NH+](C)CCCCCNC1=O)[P@](=O)([O-])O ZINC000026575926 563030502 /nfs/dbraw/zinc/03/05/02/563030502.db2.gz MRSFIXXIBYAAQD-CEXWTWQISA-N 0 1 462.572 1.792 1 0 JDAFMN CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1cnc[nH]1 ZINC000026656089 563032417 /nfs/dbraw/zinc/03/24/17/563032417.db2.gz CWQIVKZLBLXURD-QKNQBKEWSA-N 0 1 458.625 1.239 1 0 JDAFMN N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000026821994 563035784 /nfs/dbraw/zinc/03/57/84/563035784.db2.gz VZAGWUFIJOYRPO-VQTJNVASSA-N 0 1 467.961 1.883 1 0 JDAFMN O=C(NCc1ccc2nc[nH]c2c1)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21 ZINC000026941148 563037775 /nfs/dbraw/zinc/03/77/75/563037775.db2.gz BUCOXBORVNFJBA-RXVVDRJESA-N 0 1 467.551 1.384 1 0 JDAFMN Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)NC[C@H]1CCc2[nH]ncc2C1 ZINC000026973929 563038475 /nfs/dbraw/zinc/03/84/75/563038475.db2.gz WCLFVBTXDMPARP-KRWDZBQOSA-N 0 1 487.557 1.882 1 0 JDAFMN [NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C(F)(F)F)CC[C@H]12)c1cccc(Br)c1 ZINC000028257069 563059248 /nfs/dbraw/zinc/05/92/48/563059248.db2.gz IFOJIGARENMGSA-UTUOFQBUSA-N 0 1 462.222 1.839 1 0 JDAFMN CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1 ZINC000028652702 563074084 /nfs/dbraw/zinc/07/40/84/563074084.db2.gz FDLUDVDKQLZDHH-UHFFFAOYSA-N 0 1 470.574 1.443 1 0 JDAFMN CCOCCN(CCOCC)C[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCOCC1 ZINC000029565686 563107382 /nfs/dbraw/zinc/10/73/82/563107382.db2.gz YEZCNFMFSFAXNO-LJQANCHMSA-N 0 1 454.564 1.685 1 0 JDAFMN COCCN(CCOC)C[C@H](C(=O)Oc1c(OC)cccc1OC)N(CCOC)CCOC ZINC000029571096 563107765 /nfs/dbraw/zinc/10/77/65/563107765.db2.gz UPVZITHEUQCYDZ-LJQANCHMSA-N 0 1 472.579 1.167 1 0 JDAFMN Cc1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])sc1C(N)=[NH2+] ZINC000034803960 563116292 /nfs/dbraw/zinc/11/62/92/563116292.db2.gz GJKMIUMNDMWVGF-MSOLQXFVSA-N 0 1 475.615 1.737 1 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)C3(NCC(=O)[O-])CCCC3)Cc3ccccc3C2)cc1 ZINC000036107729 563122254 /nfs/dbraw/zinc/12/22/54/563122254.db2.gz HCFOEEBQYUNBBT-UHFFFAOYSA-N 0 1 477.565 1.228 1 0 JDAFMN Cc1c(C(N)=[NH2+])csc1CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-] ZINC000036107695 563122301 /nfs/dbraw/zinc/12/23/01/563122301.db2.gz YFEQOILVCDHIMA-MSOLQXFVSA-N 0 1 475.615 1.737 1 0 JDAFMN CC[C@@H](C)C[C@@H](NCC(=O)[O-])C(=O)NC1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2ccccc2C1 ZINC000036179045 563123542 /nfs/dbraw/zinc/12/35/42/563123542.db2.gz MVGFWGOPAJYKTG-VGOFRKELSA-N 0 1 493.608 1.720 1 0 JDAFMN O=S(=O)(NCC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F ZINC000036380424 563127617 /nfs/dbraw/zinc/12/76/17/563127617.db2.gz IGXWYLBNMQLMCN-UHFFFAOYSA-N 0 1 460.480 1.335 3 0 JDAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(O)cc1)N(C)[C@@H]2c1ccc(O)cc1 ZINC000036446033 563130257 /nfs/dbraw/zinc/13/02/57/563130257.db2.gz LVSYUBVMKIAVCP-YQXZIBMNSA-N 0 1 468.506 1.659 1 0 JDAFMN CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CC(=O)N1CCCC1 ZINC000036518546 563130616 /nfs/dbraw/zinc/13/06/16/563130616.db2.gz PVCMUOGKTIHRPU-UHFFFAOYSA-N 0 1 457.506 1.191 1 0 JDAFMN CCCN(C(=O)C(=O)N(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 ZINC000040972339 563161264 /nfs/dbraw/zinc/16/12/64/563161264.db2.gz UINLNNHMBXVCDU-UHFFFAOYSA-N 0 1 469.473 1.300 1 0 JDAFMN CN1CCN(c2nc3ccc(Cl)cc3c(NCCS(=O)(=O)N3CCOCC3)n2)CC1 ZINC000043206536 563168739 /nfs/dbraw/zinc/16/87/39/563168739.db2.gz HBXQVNIVIPIJFF-UHFFFAOYSA-N 0 1 454.984 1.109 1 0 JDAFMN C[C@@H](O)[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)C(=O)OCc1ccccc1 ZINC000045353938 563192150 /nfs/dbraw/zinc/19/21/50/563192150.db2.gz ULGIXCNZVGQWFF-WBMJQRKESA-N 0 1 458.906 1.584 1 0 JDAFMN CNC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(cc(N4CCOCC4)cc3C)[nH]2)c1 ZINC000049071247 563201301 /nfs/dbraw/zinc/20/13/01/563201301.db2.gz XEKYHOSJNAOHAC-UHFFFAOYSA-N 0 1 476.541 1.731 1 0 JDAFMN O=C(NCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)N[C@@H]3CCCCNC3=O)cc2c1=O ZINC000049808159 563204317 /nfs/dbraw/zinc/20/43/17/563204317.db2.gz RRNWQAVBVCSBQT-HXUWFJFHSA-N 0 1 468.535 1.405 1 0 JDAFMN Cc1cccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1 ZINC000049832335 563204417 /nfs/dbraw/zinc/20/44/17/563204417.db2.gz HPBHCRXYZNPBMD-UHFFFAOYSA-N 0 1 484.578 1.724 1 0 JDAFMN N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O ZINC000058541878 563207223 /nfs/dbraw/zinc/20/72/23/563207223.db2.gz FWHRTJQKPZGSSY-ROUUACIJSA-N 0 1 460.893 1.621 1 0 JDAFMN CCCN1C(N2CCN(CC(=O)c3cc4ccccc4[nH]3)CC2)=N[C@H]2[C@H]1C(=O)NC(=O)N2C ZINC000058575325 563207599 /nfs/dbraw/zinc/20/75/99/563207599.db2.gz LQAUJGPPVLPYJN-VQTJNVASSA-N 0 1 451.531 1.131 1 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@H](CC2CCCCC2)NCC(=O)[O-])cc1 ZINC000036107679 581097208 /nfs/dbraw/zinc/09/72/08/581097208.db2.gz KVGJPCGVLIPRKV-PMACEKPBSA-N 0 1 455.559 1.367 1 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cc1 ZINC000003807372 562928602 /nfs/dbraw/zinc/92/86/02/562928602.db2.gz ZRDFCCAUTIAPJQ-UXHICEINSA-N 0 1 457.575 1.591 1 0 JDAFMN CCc1cc2n[nH]c(CCc3ccc4c(c3)CCO4)c2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000006718934 562938323 /nfs/dbraw/zinc/93/83/23/562938323.db2.gz XQEQWEPHEHSCTK-PRDVQWLOSA-N 0 1 470.522 1.024 1 0 JDAFMN CC(C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1c[nH]nn1)C3)c1ccccn1 ZINC000013445530 562964116 /nfs/dbraw/zinc/96/41/16/562964116.db2.gz BTLKDBNKGRJVJE-FDFHNCONSA-N 0 1 487.564 1.645 1 0 JDAFMN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2[nH]ncc2C1 ZINC000013539153 562973027 /nfs/dbraw/zinc/97/30/27/562973027.db2.gz RSABBRZQCYGQQN-GOSISDBHSA-N 0 1 469.567 1.743 1 0 JDAFMN Cn1c2nc3nc(NCCCN4CCN(c5cccc(Cl)c5)CC4)ccn3c2c(=O)n(C)c1=O ZINC000013560946 562975523 /nfs/dbraw/zinc/97/55/23/562975523.db2.gz XWYMISKALGRNPG-UHFFFAOYSA-N 0 1 482.976 1.558 1 0 JDAFMN CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C ZINC000013657110 562981923 /nfs/dbraw/zinc/98/19/23/562981923.db2.gz RSCDKXBWCDFOMC-ZDUSSCGKSA-N 0 1 453.540 1.904 3 0 JDAFMN CN(C(=O)c1nc2ncccn2n1)[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979504 563010963 /nfs/dbraw/zinc/01/09/63/563010963.db2.gz HMLVZGWPKXNTHZ-OAHLLOKOSA-N 0 1 492.471 1.063 1 0 JDAFMN C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C ZINC000015953051 563012689 /nfs/dbraw/zinc/01/26/89/563012689.db2.gz INIXDESUFHFZSN-ZDUSSCGKSA-N 0 1 465.551 1.999 3 0 JDAFMN Cc1ccc(SC[C@H](CSCCO)OCn2cnc3c2NC(=N)NC32OCCO2)cc1 ZINC000017254922 563014008 /nfs/dbraw/zinc/01/40/08/563014008.db2.gz YYYNSRJDBKYOOT-HNNXBMFYSA-N 0 1 465.601 1.759 1 0 JDAFMN CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)cc1 ZINC000020677370 563016437 /nfs/dbraw/zinc/01/64/37/563016437.db2.gz HEKPXXRYMHGUDT-UHFFFAOYSA-N 0 1 498.605 1.978 3 0 JDAFMN O=S1(=O)CCCNCCN(Cc2ccc(CNCc3ccccn3)cc2)CCNCCC1 ZINC000022451166 563017044 /nfs/dbraw/zinc/01/70/44/563017044.db2.gz VPPRJOSLYNKCND-UHFFFAOYSA-N 0 1 459.660 1.561 1 0 JDAFMN O=C([O-])C[C@H](NC(=O)[C@@H]1CCCN(C(=O)C2CCN(C3CC[NH2+]CC3)CC2)C1)c1cccnc1 ZINC000027626115 563047460 /nfs/dbraw/zinc/04/74/60/563047460.db2.gz OSWCPUORIOBICX-IRLDBZIGSA-N 0 1 471.602 1.416 1 0 JDAFMN CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCc4cnc[nH]4)cc3O)nc2c(=O)n(CCC)c1=O ZINC000027715007 563050010 /nfs/dbraw/zinc/05/00/10/563050010.db2.gz JDLLEUBYAVRSGM-UHFFFAOYSA-N 0 1 495.540 1.540 1 0 JDAFMN CNC(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O ZINC000028895767 563085686 /nfs/dbraw/zinc/08/56/86/563085686.db2.gz HJLDLXIXNPKXRU-UHFFFAOYSA-N 0 1 483.550 1.484 1 0 JDAFMN CC(C)CCn1nc(C(C)C)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O ZINC000029038455 563090838 /nfs/dbraw/zinc/09/08/38/563090838.db2.gz RTOLWFABUWFFTN-UHFFFAOYSA-N 0 1 477.543 1.544 1 0 JDAFMN CCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O ZINC000029047697 563092599 /nfs/dbraw/zinc/09/25/99/563092599.db2.gz FDIBFCOLLRLSSB-UHFFFAOYSA-N 0 1 497.599 1.880 1 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])s1 ZINC000029337264 563100811 /nfs/dbraw/zinc/10/08/11/563100811.db2.gz BUGKCANFLDYYKD-SJORKVTESA-N 0 1 461.588 1.429 1 0 JDAFMN O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCNCC1 ZINC000029564680 563107252 /nfs/dbraw/zinc/10/72/52/563107252.db2.gz YZFVJPFJSSHBRS-UHFFFAOYSA-N 0 1 454.531 1.487 1 0 JDAFMN COCCN(CCOC)C[C@@H](C(=O)Oc1c(OC)cccc1OC)N(CCOC)CCOC ZINC000029571099 563107746 /nfs/dbraw/zinc/10/77/46/563107746.db2.gz UPVZITHEUQCYDZ-IBGZPJMESA-N 0 1 472.579 1.167 1 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CC=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1 ZINC000036107669 563122179 /nfs/dbraw/zinc/12/21/79/563122179.db2.gz XBMURKIOYCLAHB-UXHICEINSA-N 0 1 470.574 1.152 1 0 JDAFMN Cc1sc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])nc1C(N)=[NH2+] ZINC000036107692 563122264 /nfs/dbraw/zinc/12/22/64/563122264.db2.gz VBSMXQWFXVIPLT-CVEARBPZSA-N 0 1 476.603 1.132 1 0 JDAFMN O=S(=O)(NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1c(F)cccc1F ZINC000036380761 563127705 /nfs/dbraw/zinc/12/77/05/563127705.db2.gz LPYDZAPPGTYNGQ-UHFFFAOYSA-N 0 1 474.507 1.868 1 0 JDAFMN CC(C)c1n[nH]c2c1nc(C[C@@H]1CCCC[C@H]1NC(=O)NCCCN1CCOCC1)[nH]c2=O ZINC000040876524 563152381 /nfs/dbraw/zinc/15/23/81/563152381.db2.gz WXHYNZHWBZIGJP-DLBZAZTESA-N 0 1 459.595 1.892 1 0 JDAFMN CCN(C(=O)CN1CCOCC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 ZINC000040954393 563160438 /nfs/dbraw/zinc/16/04/38/563160438.db2.gz JOIBXXXZWAARGO-UHFFFAOYSA-N 0 1 483.500 1.154 1 0 JDAFMN C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O ZINC000040976204 563162086 /nfs/dbraw/zinc/16/20/86/563162086.db2.gz WHKYPDDBXPZIKT-YSSFQJQWSA-N 0 1 454.571 1.277 1 0 JDAFMN COc1nc2c(cc1F)nccc2N1CCN(CCNCc2ccc3c(n2)NC(=O)CO3)CC1 ZINC000045193446 563176633 /nfs/dbraw/zinc/17/66/33/563176633.db2.gz PNOKTTNWLOXNNF-UHFFFAOYSA-N 0 1 467.505 1.415 1 0 JDAFMN O=C(NCCCN1CCOCC1)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1O ZINC000045320785 563188152 /nfs/dbraw/zinc/18/81/52/563188152.db2.gz LIQQNEJKALTYFG-UHFFFAOYSA-N 0 1 496.589 1.732 1 0 JDAFMN COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCCC[N-]S(=O)(=O)C(F)(F)F)c1OC ZINC000045322062 563188343 /nfs/dbraw/zinc/18/83/43/563188343.db2.gz DKOFMMDJDLLWNW-UHFFFAOYSA-N 0 1 479.481 1.847 1 0 JDAFMN CC(=O)N1CCN(Cc2cccn3c(=O)c(O)c(C(=O)NCc4ccc(F)cc4)nc23)CC1 ZINC000045505926 563196382 /nfs/dbraw/zinc/19/63/82/563196382.db2.gz JDIMCPSYKCGUCK-UHFFFAOYSA-N 0 1 453.474 1.133 1 0 JDAFMN Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C(N)=O)cn4)cc[nH]c3=O)nc21 ZINC000049070618 563201208 /nfs/dbraw/zinc/20/12/08/563201208.db2.gz UYXURDMCTIHUQQ-UHFFFAOYSA-N 0 1 462.514 1.471 1 0 JDAFMN N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O ZINC000058661066 563208654 /nfs/dbraw/zinc/20/86/54/563208654.db2.gz MPJWFQWKCYBJIT-ROUUACIJSA-N 0 1 487.354 1.591 1 0 JDAFMN Cc1c2cnn(CC(=O)NCCN3CCN(C)CC3)c(=O)c2c(C)n1Cc1ccc(C)cc1 ZINC000020417178 525993452 /nfs/dbraw/zinc/99/34/52/525993452.db2.gz UYALIEZYWJCWIC-UHFFFAOYSA-N 0 1 450.587 1.535 1 0 JDAFMN CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[N@@H+](C)CCCCCNC1=O)P(=O)([O-])[O-] ZINC000003800926 562928486 /nfs/dbraw/zinc/92/84/86/562928486.db2.gz MRSFIXXIBYAAQD-GBESFXJTSA-N 0 1 462.572 1.792 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCC[N@H+](C)CCCCCNC1=O)P(=O)([O-])O ZINC000003800926 562928488 /nfs/dbraw/zinc/92/84/88/562928488.db2.gz MRSFIXXIBYAAQD-GBESFXJTSA-N 0 1 462.572 1.792 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCC[N@@H+](C)CCCCCNC1=O)P(=O)([O-])O ZINC000003800926 562928489 /nfs/dbraw/zinc/92/84/89/562928489.db2.gz MRSFIXXIBYAAQD-GBESFXJTSA-N 0 1 462.572 1.792 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH+](C)CCCCCNC1=O)[P@@](=O)([O-])O ZINC000003800926 562928490 /nfs/dbraw/zinc/92/84/90/562928490.db2.gz MRSFIXXIBYAAQD-GBESFXJTSA-N 0 1 462.572 1.792 1 0 JDAFMN CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH+](C)CCCCCNC1=O)[P@](=O)([O-])O ZINC000003800926 562928492 /nfs/dbraw/zinc/92/84/92/562928492.db2.gz MRSFIXXIBYAAQD-GBESFXJTSA-N 0 1 462.572 1.792 1 0 JDAFMN Cc1cc2n[nH]c(CCc3ccc4occc4c3)c2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000006718935 562938284 /nfs/dbraw/zinc/93/82/84/562938284.db2.gz RSMGWKFSAMCVKP-PFKOEMKTSA-N 0 1 454.479 1.581 1 0 JDAFMN COC1=C(Br)[C@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1cnc[nH]1)=NO2 ZINC000013308551 562961921 /nfs/dbraw/zinc/96/19/21/562961921.db2.gz MDUQIEXQKMPARD-ZFWWWQNUSA-N 0 1 476.125 1.490 1 0 in-vivo JDAFMN CN([C@@H](CC(=O)[O-])C(=O)N1CCCC[C@H]1CCOC1CCN(C(N)=[NH2+])CC1)[C@@H]1CCCOC1 ZINC000013473957 562966552 /nfs/dbraw/zinc/96/65/52/562966552.db2.gz ACLQXZYEHGWULL-NSHGMRRFSA-N 0 1 467.611 1.086 1 0 JDAFMN Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])c(=O)nc1NCCCc1[nH]cc[nH+]1 ZINC000013486984 562967561 /nfs/dbraw/zinc/96/75/61/562967561.db2.gz DFHRTGLSEQNGGC-KRWDZBQOSA-N 0 1 454.487 1.699 1 0 JDAFMN CNC(=O)c1cc2c(cncc2Oc2ccc(/C=C/C(=O)NCCN(CCO)CCO)cc2)s1 ZINC000013864434 563003959 /nfs/dbraw/zinc/00/39/59/563003959.db2.gz CUJDZSAVYSRYOS-QPJJXVBHSA-N 0 1 484.578 1.864 1 0 JDAFMN CN1CCN(C(=O)OC(C)(C)C)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000014979276 563010825 /nfs/dbraw/zinc/01/08/25/563010825.db2.gz OYONWQXYFWBPAD-INIZCTEOSA-N 0 1 475.521 1.779 1 0 JDAFMN CN([C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CCCCC1 ZINC000014979566 563011100 /nfs/dbraw/zinc/01/11/00/563011100.db2.gz LTUSVDCRXDKMHA-QGZVFWFLSA-N 0 1 493.561 1.515 1 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])s1 ZINC000016052025 563012914 /nfs/dbraw/zinc/01/29/14/563012914.db2.gz WWADFOUMUCMPEO-SJORKVTESA-N 0 1 463.604 1.653 1 0 in-vitro JDAFMN Cc1ccc(SC[C@@H](CSCCO)OCn2cnc3c2NC(=N)NC32OCCO2)cc1 ZINC000017254918 563014045 /nfs/dbraw/zinc/01/40/45/563014045.db2.gz YYYNSRJDBKYOOT-OAHLLOKOSA-N 0 1 465.601 1.759 1 0 JDAFMN CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCc1cnc[nH]1 ZINC000026650492 563032071 /nfs/dbraw/zinc/03/20/71/563032071.db2.gz CWQIVKZLBLXURD-IRFCIJBXSA-N 0 1 458.625 1.239 1 0 JDAFMN COCCc1ccc(OC[C@H](O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026734139 563034348 /nfs/dbraw/zinc/03/43/48/563034348.db2.gz BLVNRIFTKIDVAZ-JOCHJYFZSA-N 0 1 463.600 1.809 1 0 JDAFMN CC(C)OC(=O)[C@H](Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000027630787 563047614 /nfs/dbraw/zinc/04/76/14/563047614.db2.gz VDRBTDAIOSZVMK-QFIPXVFZSA-N 0 1 498.605 1.713 1 0 JDAFMN CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](CCn2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000028019714 563055244 /nfs/dbraw/zinc/05/52/44/563055244.db2.gz ZDAKNWYTEBSGBW-QAOYVEDXSA-N 0 1 498.584 1.234 1 0 JDAFMN COc1cc2[nH+]c(N3CCN(S(=O)(=O)c4cccc(C(=O)[O-])c4)CC3)nc(N)c2cc1OC ZINC000028383727 563063075 /nfs/dbraw/zinc/06/30/75/563063075.db2.gz XFGQVWBVEAUURC-UHFFFAOYSA-N 0 1 473.511 1.438 1 0 JDAFMN COc1cc2[nH+]c(N3CCN(S(=O)(=O)c4ccc(C(=O)[O-])cc4)CC3)nc(N)c2cc1OC ZINC000028459746 563064556 /nfs/dbraw/zinc/06/45/56/563064556.db2.gz KQWRSDIGDCGMDE-UHFFFAOYSA-N 0 1 473.511 1.438 1 0 JDAFMN CN(C(=O)[C@H]1Cc2cccc([N-]S(C)(=O)=O)c2O1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530348 563068678 /nfs/dbraw/zinc/06/86/78/563068678.db2.gz YAPVIJGWCDQIJZ-CEWLAPEOSA-N 0 1 459.568 1.628 1 0 JDAFMN CN(C(=O)[C@H]1Cc2cccc([N-]S(C)(=O)=O)c2O1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000028530348 563068679 /nfs/dbraw/zinc/06/86/79/563068679.db2.gz YAPVIJGWCDQIJZ-CEWLAPEOSA-N 0 1 459.568 1.628 1 0 JDAFMN CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2OC)CC1 ZINC000028652670 563074063 /nfs/dbraw/zinc/07/40/63/563074063.db2.gz IGPFWGIPXWSKHY-UHFFFAOYSA-N 0 1 456.547 1.053 1 0 JDAFMN COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1N ZINC000029125645 563094756 /nfs/dbraw/zinc/09/47/56/563094756.db2.gz CBGQSOHROAENQK-OAHLLOKOSA-N 0 1 465.476 1.999 1 0 JDAFMN CS(=O)(=O)NCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccccc1 ZINC000029479863 563105170 /nfs/dbraw/zinc/10/51/70/563105170.db2.gz QHXNBMZWRSRHTP-KNQAVFIVSA-N 0 1 463.625 1.988 1 0 JDAFMN CS(=O)(=O)N(CC[N-]S(=O)(=O)C(F)(F)F)[C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1 ZINC000029484555 563105524 /nfs/dbraw/zinc/10/55/24/563105524.db2.gz WDOWGGIQBOBRGM-ZBFHGGJFSA-N 0 1 455.524 1.449 1 0 JDAFMN CCn1nnn(CCN2CCC(Nc3nc4cccnc4n3Cc3ccc(F)cc3)CC2)c1=O ZINC000029568334 563107560 /nfs/dbraw/zinc/10/75/60/563107560.db2.gz KQHJZFAKOQQAGH-UHFFFAOYSA-N 0 1 465.537 1.968 1 0 JDAFMN CCN(CC)C(=O)C(=O)N(CC)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 ZINC000035269083 563119600 /nfs/dbraw/zinc/11/96/00/563119600.db2.gz ITAODOQMELNLOA-UHFFFAOYSA-N 0 1 483.500 1.691 1 0 JDAFMN NC(=[NH2+])c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])c1 ZINC000036107703 563122267 /nfs/dbraw/zinc/12/22/67/563122267.db2.gz ZFNQXQUKXTVLLO-MSOLQXFVSA-N 0 1 461.588 1.429 1 0 JDAFMN CC(C)[C@H](N)C(=O)OC[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)nc3)c(F)c2)C(=O)O1 ZINC000038336686 563133978 /nfs/dbraw/zinc/13/39/78/563133978.db2.gz BXEHMKOTBRAOQC-BEFAXECRSA-N 0 1 469.477 1.930 1 0 JDAFMN Cn1c2nc3n(c2c(=O)n(C)c1=O)CCC(=O)N3CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000039166837 563136315 /nfs/dbraw/zinc/13/63/15/563136315.db2.gz GNRXSFLKCZLFEA-UHFFFAOYSA-N 0 1 485.976 1.036 1 0 JDAFMN CCN(C(=O)C(=O)N1CCCC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 ZINC000040422908 563142089 /nfs/dbraw/zinc/14/20/89/563142089.db2.gz KSNAJTNZFNTHTJ-UHFFFAOYSA-N 0 1 481.484 1.445 1 0 JDAFMN CC(C)C[C@H](CO)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C ZINC000040464968 563144031 /nfs/dbraw/zinc/14/40/31/563144031.db2.gz YWWNWOIUUDYXKA-YMPZKCBVSA-N 0 1 499.656 1.981 1 0 JDAFMN CN(CC(=O)N1CCN(S(C)(=O)=O)C[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000058570535 563207571 /nfs/dbraw/zinc/20/75/71/563207571.db2.gz VTXBIFZQEOMVGA-MRXNPFEDSA-N 0 1 463.431 1.998 1 0 JDAFMN Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2)nc1[C@@H]1C[C@H](F)CN1C(=O)c1cnccn1 ZINC000058591831 563208183 /nfs/dbraw/zinc/20/81/83/563208183.db2.gz JKWMCNLVARUYBJ-HOCLYGCPSA-N 0 1 470.436 1.270 1 0 JDAFMN CN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccc(Cl)cc3)C[C@@H](CO)O2)CC1 ZINC000061897912 563209864 /nfs/dbraw/zinc/20/98/64/563209864.db2.gz LEQVOLMFXJDYQE-RBUKOAKNSA-N 0 1 457.966 1.623 3 0 JDAFMN CC(=O)OC[C@@H]1O[C@@]2(Cc3c(cc(=O)c4c(O)cc(-c5ccc(O)cc5)oc3-4)O2)[C@H](O)[C@@H]1O ZINC000095914412 560055667 /nfs/dbraw/zinc/05/56/67/560055667.db2.gz JPQIZNMBTLLOPM-WJFJTQNHSA-N 0 1 456.403 1.186 1 0 biogenic,in-vitro JDAFMN CCCCC/C(=C\c1ccc(O)c(OC)c1)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H]2CNC[C@@]1(O)O2 ZINC000085595396 560063827 /nfs/dbraw/zinc/06/38/27/560063827.db2.gz NTLGPDFTDVMVFT-PLZUHHPBSA-N 0 1 479.526 1.260 1 0 biogenic,in-vitro JDAFMN COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O ZINC000085511982 560073602 /nfs/dbraw/zinc/07/36/02/560073602.db2.gz ZWAAFZOEMBEAAF-JYCIPLEDSA-O 0 1 463.415 1.333 1 0 biogenic,in-vitro JDAFMN O=C([O-])CCCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000003775900 562927732 /nfs/dbraw/zinc/92/77/32/562927732.db2.gz XMZIYSOYFKBPBU-OIUZVZFJSA-N 0 1 456.539 1.696 1 0 JDAFMN COc1cc([C@H]2c3cc4c(cc3[C@@H](NC[C@@H](O)CO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000005882572 562935661 /nfs/dbraw/zinc/93/56/61/562935661.db2.gz LEKYLXNCQMVSSQ-ZRXCSGIVSA-N 0 1 487.505 1.360 1 0 JDAFMN Cn1c2nc3nc(NCCN4CCN(c5cccc(Cl)c5)CC4)ccn3c2c(=O)n(C)c1=O ZINC000013560943 562975528 /nfs/dbraw/zinc/97/55/28/562975528.db2.gz BOHJHVXMLMSZAN-UHFFFAOYSA-N 0 1 468.949 1.167 1 0 JDAFMN CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]Cc1cnc[nH]1)C(C)C)C(=O)[O-] ZINC000013745679 562988092 /nfs/dbraw/zinc/98/80/92/562988092.db2.gz QSMWLGPBYNHVSA-ACRUOGEOSA-N 0 1 487.626 1.800 1 0 JDAFMN NC1=[NH+]C[C@H](Cc2cc(I)c([O-])c(I)c2)C(N)=N1 ZINC000013757787 562988798 /nfs/dbraw/zinc/98/87/98/562988798.db2.gz FKVKQXNEQNABEB-LURJTMIESA-N 0 1 470.052 1.446 1 0 JDAFMN O=C([O-])CCCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000013883486 563004217 /nfs/dbraw/zinc/00/42/17/563004217.db2.gz XMZIYSOYFKBPBU-IVFPCRHHSA-N 0 1 456.539 1.696 1 0 JDAFMN C[C@@H](C(=O)N1CCNCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950146 563007038 /nfs/dbraw/zinc/00/70/38/563007038.db2.gz OXYRWTWFZSETPA-LIRRHRJNSA-N 0 1 464.975 1.193 1 0 JDAFMN CN(C(=O)c1nc2ncccn2n1)[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979507 563010930 /nfs/dbraw/zinc/01/09/30/563010930.db2.gz HMLVZGWPKXNTHZ-HNNXBMFYSA-N 0 1 492.471 1.063 1 0 JDAFMN Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2)nc1[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000014979341 563010996 /nfs/dbraw/zinc/01/09/96/563010996.db2.gz ZUUXMVZRRTYKLW-OAHLLOKOSA-N 0 1 462.478 1.863 1 0 JDAFMN CC(C)(C)OC(=O)CNC(=O)c1nc[nH]c1C(=O)NCCCCCNC(=O)OC(C)(C)C ZINC000015935428 563011943 /nfs/dbraw/zinc/01/19/43/563011943.db2.gz KCVHFGFPHUIUFI-UHFFFAOYSA-N 0 1 453.540 1.906 3 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)[O-])CCCC2)cn1 ZINC000016051780 563012967 /nfs/dbraw/zinc/01/29/67/563012967.db2.gz OYDOPLZDDBTLCK-LJQANCHMSA-N 0 1 472.590 1.424 1 0 in-vitro JDAFMN Cc1c2c(nn1-c1ccc(C)cc1)c(=O)n(CCCC(=O)NCCN1CCN(C)CC1)nc2C ZINC000022938984 563019338 /nfs/dbraw/zinc/01/93/38/563019338.db2.gz IQWIRGUISXYFNX-UHFFFAOYSA-N 0 1 465.602 1.651 3 0 JDAFMN CC(=O)Nc1ccc(OC[C@H](O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026726555 563034047 /nfs/dbraw/zinc/03/40/47/563034047.db2.gz CYYAITLITMEMCC-OAQYLSRUSA-N 0 1 462.572 1.578 1 0 JDAFMN CC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 ZINC000026726550 563034091 /nfs/dbraw/zinc/03/40/91/563034091.db2.gz CYYAITLITMEMCC-NRFANRHFSA-N 0 1 462.572 1.578 1 0 JDAFMN Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)NC[C@@H]1CCc2[nH]ncc2C1 ZINC000026973921 563038472 /nfs/dbraw/zinc/03/84/72/563038472.db2.gz WCLFVBTXDMPARP-QGZVFWFLSA-N 0 1 487.557 1.882 1 0 JDAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2ccccc2OCc2no[n+]([O-])c2C(N)=O)C1C(=O)OC ZINC000027627636 563047403 /nfs/dbraw/zinc/04/74/03/563047403.db2.gz KVAAEYLPWXAAJU-FABDANFUSA-N 0 1 458.427 1.407 1 0 JDAFMN Cn1cnc2c1c(=O)n(CCCN1CCN(CCCOc3ccc(Cl)cc3)CC1)c(=O)n2C ZINC000027740733 563050979 /nfs/dbraw/zinc/05/09/79/563050979.db2.gz FAWBHEFVJVZBAA-UHFFFAOYSA-N 0 1 474.993 1.564 1 0 JDAFMN CC[C@H](C)[C@H](NC(=O)CCc1ccc(O)cc1)C(=O)N1CCN(CCOC(=O)[C@@H]2CCCN2)CC1 ZINC000027859720 563052157 /nfs/dbraw/zinc/05/21/57/563052157.db2.gz ODDZDPVYCGVHFS-APTRMMRNSA-N 0 1 488.629 1.295 1 0 JDAFMN CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnc(N3CCOCC3)n2)CC1 ZINC000027985643 563053740 /nfs/dbraw/zinc/05/37/40/563053740.db2.gz INQRWYGNEBZEJU-UHFFFAOYSA-N 0 1 457.579 1.434 1 0 JDAFMN CCC(=O)OCC1(N(C(=O)CC)c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1 ZINC000028022384 563055320 /nfs/dbraw/zinc/05/53/20/563055320.db2.gz DUVHMJHDBVUBNX-UHFFFAOYSA-N 0 1 458.563 1.691 1 0 JDAFMN CCCc1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O ZINC000029038459 563090755 /nfs/dbraw/zinc/09/07/55/563090755.db2.gz ULFWQDVKNZSAAB-UHFFFAOYSA-N 0 1 477.543 1.373 1 0 JDAFMN COc1ccc(S(=O)(=O)N(CCNS(C)(=O)=O)[C@@H]2CCN3CCc4ccccc4[C@@H]3C2)cc1 ZINC000029483516 563105412 /nfs/dbraw/zinc/10/54/12/563105412.db2.gz BJDYEFAAEUTIIN-XXBNENTESA-N 0 1 493.651 1.997 1 0 JDAFMN CC1(C)C[C@@H](C(=O)NCc2ccc(C(N)=[NH2+])nc2)N(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C1 ZINC000036107665 563122170 /nfs/dbraw/zinc/12/21/70/563122170.db2.gz YKPADQOKUBADPX-UXHICEINSA-N 0 1 486.617 1.622 1 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)[O-])CCCCC2)cn1 ZINC000036107671 563122191 /nfs/dbraw/zinc/12/21/91/563122191.db2.gz KJHRUTUAAXYENA-HXUWFJFHSA-N 0 1 486.617 1.814 1 0 JDAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cn1 ZINC000036107720 563122261 /nfs/dbraw/zinc/12/22/61/563122261.db2.gz DYPOBHGQRJNIIT-UXHICEINSA-N 0 1 472.590 1.376 1 0 JDAFMN NC(=[NH2+])c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])sc1N ZINC000036107706 563122273 /nfs/dbraw/zinc/12/22/73/563122273.db2.gz NRQVMRVMPKGSPS-SJORKVTESA-N 0 1 476.603 1.011 1 0 JDAFMN CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H]1CCc2ccccc21 ZINC000040465970 563144163 /nfs/dbraw/zinc/14/41/63/563144163.db2.gz WYDZAWHFVDZSDP-FUDKSRODSA-N 0 1 452.555 1.323 1 0 JDAFMN COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1 ZINC000040949465 563159230 /nfs/dbraw/zinc/15/92/30/563159230.db2.gz WXSVQFOVEKTTIL-UHFFFAOYSA-N 0 1 462.934 1.979 1 0 JDAFMN O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1CN1CCCC1 ZINC000040976612 563162171 /nfs/dbraw/zinc/16/21/71/563162171.db2.gz YOOCPUSFCXBQHY-LJQANCHMSA-N 0 1 484.578 1.592 1 0 JDAFMN CC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc(N3CCN(C)CC3)cc2)C2CCCC2)[C@@H]2C(=O)CO[C@H]12 ZINC000043206263 563168745 /nfs/dbraw/zinc/16/87/45/563168745.db2.gz NXBUCHQUCFKIDV-URPHZZJISA-N 0 1 482.625 1.932 1 0 JDAFMN