smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001325216 194086530 /nfs/dbraw/zinc/08/65/30/194086530.db2.gz AFNJBWLEGFVYDE-QHCPKHFHSA-N 1 0 492.624 4.687 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000001325961 194087110 /nfs/dbraw/zinc/08/71/10/194087110.db2.gz IAOCUTNXIRNAQJ-QFIPXVFZSA-N 1 0 452.599 4.659 40 0 JJABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374709 194108928 /nfs/dbraw/zinc/10/89/28/194108928.db2.gz ORRUACAFTXQYNM-DEOSSOPVSA-N 1 0 474.609 4.740 40 0 JJABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374921 194109539 /nfs/dbraw/zinc/10/95/39/194109539.db2.gz OSXQDDGUIMNJGH-JOCHJYFZSA-N 1 0 496.656 4.963 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375521 194110307 /nfs/dbraw/zinc/11/03/07/194110307.db2.gz CPYRFJIWEOVYPB-SANMLTNESA-N 1 0 496.615 4.969 40 0 JJABRO CC(C)[NH+](CCOC(=O)c1cc(I)cc(-c2ccccc2)c1O)C(C)C ZINC000001683576 194131361 /nfs/dbraw/zinc/13/13/61/194131361.db2.gz MRTQVAROLXFPRY-UHFFFAOYSA-N 1 0 467.347 4.939 40 0 JJABRO CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000004098236 194377072 /nfs/dbraw/zinc/37/70/72/194377072.db2.gz NCALAYAMQHIWMN-REIDKSKDSA-N 1 0 464.606 4.799 40 0 biogenic,in-vitro JJABRO CCOc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006089904 194412219 /nfs/dbraw/zinc/41/22/19/194412219.db2.gz OBIFQWHGRVLFDP-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012645893 195074431 /nfs/dbraw/zinc/07/44/31/195074431.db2.gz IWPQSUKEIBLSAX-UHFFFAOYSA-N 1 0 450.583 4.611 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012707241 195093214 /nfs/dbraw/zinc/09/32/14/195093214.db2.gz QHYIDKRXTLSXEU-UHFFFAOYSA-N 1 0 456.974 4.566 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012707878 195093477 /nfs/dbraw/zinc/09/34/77/195093477.db2.gz VRWVLYJNRVELFL-UHFFFAOYSA-N 1 0 456.974 4.566 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012708292 195093634 /nfs/dbraw/zinc/09/36/34/195093634.db2.gz KLIFEOUOZSAZLI-UHFFFAOYSA-N 1 0 456.974 4.566 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012708965 195093802 /nfs/dbraw/zinc/09/38/02/195093802.db2.gz JTUXYWLNGAMPGX-UHFFFAOYSA-N 1 0 468.985 4.710 40 0 JJABRO Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCc3ccccc3F)n2)o1 ZINC000057773526 195360001 /nfs/dbraw/zinc/36/00/01/195360001.db2.gz BSPCRAMYTBFTKM-FCHUYYIVSA-N 1 0 458.537 4.806 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000006193131 520619970 /nfs/dbraw/zinc/61/99/70/520619970.db2.gz MXAPNFJRBUJDMM-UHFFFAOYSA-N 1 0 456.700 4.886 40 0 JJABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000020459860 523169841 /nfs/dbraw/zinc/16/98/41/523169841.db2.gz JGLMEACTENYSAP-LJQANCHMSA-N 1 0 464.031 4.525 40 0 JJABRO COc1ccc(CC[NH2+]Cc2cc(Br)cc(Br)c2OC)cc1OC ZINC000016227404 523975025 /nfs/dbraw/zinc/97/50/25/523975025.db2.gz XSGNWAYGBRAOKL-UHFFFAOYSA-N 1 0 459.178 4.570 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccccc3OC)cc2c1 ZINC000006135063 524057721 /nfs/dbraw/zinc/05/77/21/524057721.db2.gz KODHNDFZZYMZJK-UHFFFAOYSA-N 1 0 466.651 4.640 40 0 JJABRO COc1ccc(S(=O)(=O)N(CC[NH2+]Cc2ccc(C)cc2)c2ccc(Cl)cc2)cc1OC ZINC000016292414 525013792 /nfs/dbraw/zinc/01/37/92/525013792.db2.gz LJYSRVXQOQYQGD-UHFFFAOYSA-N 1 0 475.010 4.651 40 0 JJABRO Cc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c(C)c1 ZINC000006195329 525264696 /nfs/dbraw/zinc/26/46/96/525264696.db2.gz JQODFSSZKYIXOZ-UHFFFAOYSA-N 1 0 450.652 4.912 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)cc1C ZINC000044871728 525296807 /nfs/dbraw/zinc/29/68/07/525296807.db2.gz WEBYNPHJVNYJMS-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000044857212 526656454 /nfs/dbraw/zinc/65/64/54/526656454.db2.gz VFBLISRIMPFXGF-LJAQVGFWSA-N 1 0 485.653 4.987 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3ccc(C)cc3)cc2c1 ZINC000000928146 553865550 /nfs/dbraw/zinc/86/55/50/553865550.db2.gz MTRINLWNYBMDTK-UHFFFAOYSA-N 1 0 464.635 4.530 40 0 JJABRO CCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1Br ZINC000005949331 554498246 /nfs/dbraw/zinc/49/82/46/554498246.db2.gz BJAJMSBXFHFZSN-UHFFFAOYSA-N 1 0 476.440 4.961 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078306 554503231 /nfs/dbraw/zinc/50/32/31/554503231.db2.gz XCNHLUXVJPBPLU-UHFFFAOYSA-N 1 0 496.677 4.703 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000008829223 554719632 /nfs/dbraw/zinc/71/96/32/554719632.db2.gz HAMZZMBVWRGPBJ-QFIPXVFZSA-N 1 0 464.635 4.528 40 0 JJABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000008831739 554723627 /nfs/dbraw/zinc/72/36/27/554723627.db2.gz CADFZOIQLGXXEM-ONNFQVAWSA-N 1 0 463.434 4.662 40 0 JJABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498539 555421539 /nfs/dbraw/zinc/42/15/39/555421539.db2.gz SSLYUKPIBCOVNP-ZCYQVOJMSA-N 1 0 478.641 4.534 40 0 JJABRO Cc1ccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 ZINC000013498577 555422192 /nfs/dbraw/zinc/42/21/92/555422192.db2.gz UGCONAQBIGCMAP-AREMUKBSSA-N 1 0 482.588 4.864 40 0 JJABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013499369 555430832 /nfs/dbraw/zinc/43/08/32/555430832.db2.gz FVAUECURARIGRD-XMMPIXPASA-N 1 0 464.614 4.924 40 0 JJABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013499398 555431239 /nfs/dbraw/zinc/43/12/39/555431239.db2.gz OHQUNEHJEUKEDR-QHCPKHFHSA-N 1 0 492.624 4.687 40 0 JJABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500085 555436294 /nfs/dbraw/zinc/43/62/94/555436294.db2.gz LVAFIIPZXZDWJY-LOSJGSFVSA-N 1 0 492.668 4.987 40 0 JJABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500146 555436948 /nfs/dbraw/zinc/43/69/48/555436948.db2.gz CQPDUNGQPGAQQW-DEOSSOPVSA-N 1 0 460.582 4.750 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013500282 555438620 /nfs/dbraw/zinc/43/86/20/555438620.db2.gz TXPOSNDPQDAETP-HSZRJFAPSA-N 1 0 466.630 4.810 40 0 JJABRO CC(C)[C@@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500687 555442983 /nfs/dbraw/zinc/44/29/83/555442983.db2.gz FAANZFNZHNECPM-VWLOTQADSA-N 1 0 492.624 4.890 40 0 JJABRO CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000013562671 555497318 /nfs/dbraw/zinc/49/73/18/555497318.db2.gz WXDGPZIEOZGVPM-UHFFFAOYSA-N 1 0 471.605 4.607 40 0 JJABRO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@@H+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000013770123 555614334 /nfs/dbraw/zinc/61/43/34/555614334.db2.gz WFADQTHCDCMLNQ-FPTDNZKUSA-N 1 0 462.388 4.556 40 0 JJABRO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@H]([NH2+]CCCCCCN4C(=O)C=CC4=O)[C@@]3(C)CC[C@H]21 ZINC000013783309 555618065 /nfs/dbraw/zinc/61/80/65/555618065.db2.gz LUFAORPFSVMJIW-CZECYLRVSA-N 1 0 464.650 4.995 40 0 JJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccc(C)c(Cl)c2)cc1 ZINC000010111157 555622156 /nfs/dbraw/zinc/62/21/56/555622156.db2.gz ZZCQGRSNCAYZNN-UHFFFAOYSA-N 1 0 492.085 4.534 40 0 JJABRO O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000010111137 555622172 /nfs/dbraw/zinc/62/21/72/555622172.db2.gz YDJNGVAVHDFMGD-UHFFFAOYSA-N 1 0 498.476 4.571 40 0 JJABRO CCOc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1 ZINC000010156523 555637878 /nfs/dbraw/zinc/63/78/78/555637878.db2.gz LBXPCZYCVIDIDI-UHFFFAOYSA-N 1 0 452.565 4.529 40 0 JJABRO COCCn1cc(Cn2cc(CC[N@H+](C)Cc3cn(CCOC)c4ccccc34)cn2)c2ccccc21 ZINC000014000307 555668289 /nfs/dbraw/zinc/66/82/89/555668289.db2.gz CNCTXLZLQUXKLE-UHFFFAOYSA-N 1 0 499.659 4.808 40 0 JJABRO CCOc1cc(CNCC[NH+](CC)CC)cc(Br)c1OCc1ccccc1F ZINC000022075590 555871253 /nfs/dbraw/zinc/87/12/53/555871253.db2.gz FVIJOBNNBMVQNR-UHFFFAOYSA-N 1 0 453.396 4.997 40 0 JJABRO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3cccnc3)c(OC)c2)cc1 ZINC000022107332 555874238 /nfs/dbraw/zinc/87/42/38/555874238.db2.gz FZMBVQZUSCVWIT-UHFFFAOYSA-N 1 0 457.368 4.773 40 0 JJABRO Cn1nnnc1SCCC[NH2+]Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000022109191 555876269 /nfs/dbraw/zinc/87/62/69/555876269.db2.gz YIKOYMVJBJDTDL-UHFFFAOYSA-N 1 0 453.999 4.868 40 0 JJABRO CCOc1ccc(OCC)c(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022931213 555984217 /nfs/dbraw/zinc/98/42/17/555984217.db2.gz IGMLDIOMPBYWFI-UHFFFAOYSA-N 1 0 473.617 4.830 40 0 JJABRO COc1cc(C[NH2+]CCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022942434 555992554 /nfs/dbraw/zinc/99/25/54/555992554.db2.gz BCLUGBPAXIAJJL-UHFFFAOYSA-N 1 0 462.215 4.995 40 0 JJABRO COc1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000015971738 556096700 /nfs/dbraw/zinc/09/67/00/556096700.db2.gz NRKJPEUBGHBDRE-QNXIHNPRSA-N 1 0 475.976 4.664 40 0 JJABRO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCC(N)=O ZINC000016688326 556152165 /nfs/dbraw/zinc/15/21/65/556152165.db2.gz SDOPAIULLQNEJQ-QLOAFGCXSA-N 1 0 465.432 4.551 40 0 JJABRO OCC[N@@H+]1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000019366089 556345831 /nfs/dbraw/zinc/34/58/31/556345831.db2.gz LOHNHQLZFYCAEQ-UHFFFAOYSA-N 1 0 451.558 4.698 40 0 in-man JJABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1 ZINC000032125273 556429277 /nfs/dbraw/zinc/42/92/77/556429277.db2.gz BGKCDOGORCPJCD-UHFFFAOYSA-N 1 0 453.011 4.762 40 0 JJABRO CC1=C[C@@H](C[N@@H+]2CCC[C@H]2CO)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000035442685 560079728 /nfs/dbraw/zinc/07/97/28/560079728.db2.gz WBFHBKDUQAZAJU-TWVZQSRDSA-N 1 0 452.643 4.656 40 0 biogenic,in-vitro JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000008582768 562939916 /nfs/dbraw/zinc/93/99/16/562939916.db2.gz PMUNYGJMUDYHOB-QFIPXVFZSA-N 1 0 462.594 4.672 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000008686557 562952791 /nfs/dbraw/zinc/95/27/91/562952791.db2.gz IOVUNJOJGOCLHF-OAQYLSRUSA-N 1 0 464.635 4.528 40 0 JJABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937266 569638981 /nfs/dbraw/zinc/63/89/81/569638981.db2.gz UUVFJJYWKDUWRE-ILBGXUMGSA-N 1 0 478.641 4.678 40 0 JJABRO CC(C)(C)OC(=O)N1CC[C@](C)(C[NH2+]C[C@]2(C)CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[C@@H](F)C1 ZINC000095630459 569728366 /nfs/dbraw/zinc/72/83/66/569728366.db2.gz SHVNBRXOPBRFCM-BYIOMEFUSA-N 1 0 475.621 4.546 40 0 JJABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000038831449 569808632 /nfs/dbraw/zinc/80/86/32/569808632.db2.gz PFRJKGBCSNMOKA-UHFFFAOYSA-N 1 0 458.021 4.993 40 0 JJABRO O=C(NCc1ccco1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039743373 569811114 /nfs/dbraw/zinc/81/11/14/569811114.db2.gz BABPKSHLOQNCDP-UHFFFAOYSA-N 1 0 451.954 4.714 40 0 JJABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(C)cc4)CC3)cc2)cc1 ZINC000039755934 569811328 /nfs/dbraw/zinc/81/13/28/569811328.db2.gz JTEPTTKJULBQAV-UHFFFAOYSA-N 1 0 493.629 4.655 40 0 JJABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4cccc(C)c4)CC3)cc2)cc1 ZINC000039752942 569811359 /nfs/dbraw/zinc/81/13/59/569811359.db2.gz BLARJQPZGBVVRW-UHFFFAOYSA-N 1 0 493.629 4.655 40 0 JJABRO CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000039761882 569811634 /nfs/dbraw/zinc/81/16/34/569811634.db2.gz SDVXIALEEGXZNK-UHFFFAOYSA-N 1 0 493.629 4.737 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000039773263 569811872 /nfs/dbraw/zinc/81/18/72/569811872.db2.gz GISIUECRYVANEB-UHFFFAOYSA-N 1 0 485.556 4.616 40 0 JJABRO CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104148574 569842086 /nfs/dbraw/zinc/84/20/86/569842086.db2.gz KXPQUHHNPNEABT-JBXUNAHCSA-N 1 0 450.538 4.970 40 0 JJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223091716 569899214 /nfs/dbraw/zinc/89/92/14/569899214.db2.gz SIWLFQNDAXUWTH-FTJBHMTQSA-N 1 0 481.710 4.527 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 ZINC000223236921 569904439 /nfs/dbraw/zinc/90/44/39/569904439.db2.gz MBADNRVYEPRAAB-VXKWHMMOSA-N 1 0 484.467 4.559 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223237369 569904532 /nfs/dbraw/zinc/90/45/32/569904532.db2.gz GPGRVCYQYNOZGU-FGZHOGPDSA-N 1 0 484.467 4.559 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 ZINC000223286440 569906222 /nfs/dbraw/zinc/90/62/22/569906222.db2.gz VCSMIMFPTFRFAL-RTWAWAEBSA-N 1 0 489.414 4.777 40 0 JJABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000224591618 569949803 /nfs/dbraw/zinc/94/98/03/569949803.db2.gz UMBNXRQWQDZXFK-LJAQVGFWSA-N 1 0 485.653 4.987 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)c2)cc1 ZINC000224622867 569951223 /nfs/dbraw/zinc/95/12/23/569951223.db2.gz VJQDELROHOQAHS-UHFFFAOYSA-N 1 0 498.048 4.975 40 0 JJABRO Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000224660442 569952563 /nfs/dbraw/zinc/95/25/63/569952563.db2.gz NTTJOBOLJLEIET-UHFFFAOYSA-N 1 0 491.657 4.736 40 0 JJABRO O=C(COc1ccc(Br)cc1Cl)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224675550 569953232 /nfs/dbraw/zinc/95/32/32/569953232.db2.gz JOXPLCRTZQRQRO-UHFFFAOYSA-N 1 0 451.792 4.784 40 0 JJABRO CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1 ZINC000224817218 569958957 /nfs/dbraw/zinc/95/89/57/569958957.db2.gz FKNGKUALZQBVLH-UHFFFAOYSA-N 1 0 491.657 4.569 40 0 JJABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000224839951 569959843 /nfs/dbraw/zinc/95/98/43/569959843.db2.gz UOOSZUOSSRIKBD-UHFFFAOYSA-N 1 0 458.021 4.993 40 0 JJABRO COc1cc(C[NH+]2CCC(NC(=S)Nc3cccc(OC(F)(F)F)c3)CC2)cc(OC)c1OC ZINC000225229353 569984231 /nfs/dbraw/zinc/98/42/31/569984231.db2.gz JNOGNFKHRZDBMT-UHFFFAOYSA-N 1 0 499.555 4.562 40 0 JJABRO CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1 ZINC000225543670 570004268 /nfs/dbraw/zinc/00/42/68/570004268.db2.gz FZWVLLGYAKERQX-SXOMAYOGSA-N 1 0 496.640 4.831 40 0 JJABRO CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cc[nH+]cc1 ZINC000225543698 570004284 /nfs/dbraw/zinc/00/42/84/570004284.db2.gz FZWVLLGYAKERQX-RRPNLBNLSA-N 1 0 496.640 4.831 40 0 JJABRO Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225566006 570006182 /nfs/dbraw/zinc/00/61/82/570006182.db2.gz QKIIEHFQUXNBFZ-CLJLJLNGSA-N 1 0 482.613 4.577 40 0 JJABRO Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 ZINC000225650320 570012392 /nfs/dbraw/zinc/01/23/92/570012392.db2.gz YDWQKJAHTDNSPV-BWAHOGKJSA-N 1 0 475.614 4.939 40 0 JJABRO COc1cc(CN(C)C(=O)[C@@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)cc(OC)c1OC ZINC000225909658 570027145 /nfs/dbraw/zinc/02/71/45/570027145.db2.gz WSANXRFXMBWQDO-QGZVFWFLSA-N 1 0 481.420 4.890 40 0 JJABRO COc1ccccc1N1CC[NH+](C[C@@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 ZINC000226069825 570035511 /nfs/dbraw/zinc/03/55/11/570035511.db2.gz SOKMPDYFAWNQAY-RUZDIDTESA-N 1 0 498.708 4.988 40 0 JJABRO C[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000226313477 570037541 /nfs/dbraw/zinc/03/75/41/570037541.db2.gz YLEHMJUQHQEBPX-IIVFLOHNSA-N 1 0 486.741 4.694 40 0 JJABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000253500295 570101330 /nfs/dbraw/zinc/10/13/30/570101330.db2.gz AOKSMOHJHAEEEE-NOZRDPDXSA-N 1 0 478.641 4.865 40 0 JJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCC[C@]2(CN(c3ccc(F)cc3)C(=O)O2)CC1 ZINC000257206755 570109891 /nfs/dbraw/zinc/10/98/91/570109891.db2.gz BETZLCPUZPWCCB-HHHXNRCGSA-N 1 0 465.569 4.833 40 0 JJABRO C[NH+](C)CCOc1cccc(C(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(Cl)c3)n2)c1 ZINC000257214937 570112615 /nfs/dbraw/zinc/11/26/15/570112615.db2.gz CNZYGUYNLLGIJZ-RUZDIDTESA-N 1 0 464.997 4.639 40 0 JJABRO CN1C(=O)CO[C@H]2CC[N@@H+](Cc3cc(OCc4ccccc4)ccc3OCc3ccccc3)CC[C@@H]21 ZINC000257216418 570113018 /nfs/dbraw/zinc/11/30/18/570113018.db2.gz CULNPWVXUKIUHO-YTMVLYRLSA-N 1 0 486.612 4.666 40 0 JJABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409059617 570113513 /nfs/dbraw/zinc/11/35/13/570113513.db2.gz RDPXOMSCKQQGQH-MHJDAMONSA-O 1 0 460.985 4.788 40 0 JJABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409060515 570113830 /nfs/dbraw/zinc/11/38/30/570113830.db2.gz UBWGGGMPXGGYLE-LTGPUSHMSA-O 1 0 460.985 4.788 40 0 JJABRO Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2ccccc2C[NH+]2CCCC2)n1 ZINC000257221843 570114604 /nfs/dbraw/zinc/11/46/04/570114604.db2.gz DQTZDASJQTXFAP-DEOSSOPVSA-N 1 0 459.569 4.828 40 0 JJABRO COc1ccc(C[N@@H+]2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1cccn1 ZINC000257255372 570124777 /nfs/dbraw/zinc/12/47/77/570124777.db2.gz KHEIRHWFQQZLKT-LJAQVGFWSA-N 1 0 493.648 4.774 40 0 JJABRO COc1cccc(-c2cccc(CC3(C(=O)NCC[NH+]4CCC(C)CC4)CCOCC3)c2)c1 ZINC000257263462 570127550 /nfs/dbraw/zinc/12/75/50/570127550.db2.gz LQAKQNPALUECKW-UHFFFAOYSA-N 1 0 450.623 4.550 40 0 JJABRO O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 ZINC000257266763 570128542 /nfs/dbraw/zinc/12/85/42/570128542.db2.gz MEKMCDRUWIXQRH-RUZDIDTESA-N 1 0 457.965 4.943 40 0 JJABRO CC1(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccc(F)cc2)CC[NH+](C2CCCC2)CC1 ZINC000257267718 570128829 /nfs/dbraw/zinc/12/88/29/570128829.db2.gz MINGDCTZIVHKKU-QHCPKHFHSA-N 1 0 465.617 4.963 40 0 JJABRO Cc1nccn1Cc1cccc(C(=O)N2[C@H](c3ccc(F)cc3)C[C@]3(C)NC(=O)CCCC[C@H]23)c1 ZINC000257270441 570129742 /nfs/dbraw/zinc/12/97/42/570129742.db2.gz MUGJNXBAJIASPF-VBOOUTDYSA-N 1 0 474.580 4.784 40 0 JJABRO CCN(C(=O)c1cccc(Nc2ncccn2)c1)[C@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257271028 570129829 /nfs/dbraw/zinc/12/98/29/570129829.db2.gz MWNNDPZENYOSRL-LOSJGSFVSA-N 1 0 471.605 4.725 40 0 JJABRO CCN(C(=O)c1cccc(Nc2ncccn2)c1)[C@@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257271029 570129872 /nfs/dbraw/zinc/12/98/72/570129872.db2.gz MWNNDPZENYOSRL-RPBOFIJWSA-N 1 0 471.605 4.725 40 0 JJABRO COc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3C[NH+]3CCCC3)CC2)cc1 ZINC000257274770 570131072 /nfs/dbraw/zinc/13/10/72/570131072.db2.gz NMOKWIYQBVKMOP-UHFFFAOYSA-N 1 0 472.589 4.893 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@H](O)[C@@H]([N@H+](Cc2ccccc2)Cc2ccc(Cl)cc2)C1 ZINC000257280652 570132873 /nfs/dbraw/zinc/13/28/73/570132873.db2.gz OLSYZFCTVXHGLU-DQEYMECFSA-N 1 0 450.966 4.724 40 0 JJABRO Cc1cc(C(=O)N2CCC[C@@H](Cc3ccc4ccoc4c3)CC2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257289120 570135305 /nfs/dbraw/zinc/13/53/05/570135305.db2.gz PXASYZONTYOHMI-OAQYLSRUSA-N 1 0 460.622 5.000 40 0 JJABRO Cc1ccc(N2C[C@]3(CCC[N@H+](Cc4cccc(OCc5ccccn5)c4)CC3)OCC2=O)cc1 ZINC000257290168 570135511 /nfs/dbraw/zinc/13/55/11/570135511.db2.gz QBWFKBUOJBROFG-GDLZYMKVSA-N 1 0 471.601 4.757 40 0 JJABRO C[N@@H+]1CCC[C@@](CCCc2cnccn2)(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)C1 ZINC000257290593 570135713 /nfs/dbraw/zinc/13/57/13/570135713.db2.gz QDNLHAYMXLRRIK-GDLZYMKVSA-N 1 0 471.649 4.541 40 0 JJABRO NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCC[N@@H+]2Cc2cccc(-c3cccc(F)c3)c2)c1 ZINC000257296831 570137503 /nfs/dbraw/zinc/13/75/03/570137503.db2.gz RENVBZRWPRGIHR-VWLOTQADSA-N 1 0 467.548 4.968 40 0 JJABRO O=C(COc1ccccc1)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)c(F)c1)C[N@@H+]2Cc1ccccc1 ZINC000257298925 570138019 /nfs/dbraw/zinc/13/80/19/570138019.db2.gz RNXBAKCIRIOVEX-DPZBCOQUSA-N 1 0 462.540 4.860 40 0 JJABRO Cn1c2ccc(C[N@@H+]3CC[C@@H](Nc4cccc(F)c4)[C@@H](Cc4ccccc4)C3)cc2n(C)c1=O ZINC000257299619 570138343 /nfs/dbraw/zinc/13/83/43/570138343.db2.gz RQUPZFWXTUVTPO-WIOPSUGQSA-N 1 0 458.581 4.561 40 0 JJABRO COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)C3(Cc4ccccc4)CC[NH+](C)CC3)n2)cc1 ZINC000257299951 570138391 /nfs/dbraw/zinc/13/83/91/570138391.db2.gz RSHOHYAUOWDNSM-SANMLTNESA-N 1 0 470.617 4.770 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2cccc(F)c2)Cc2cccc(Cl)c2)C1 ZINC000257303220 570139356 /nfs/dbraw/zinc/13/93/56/570139356.db2.gz SGGPRQLGSJMKKM-JWQCQUIFSA-N 1 0 468.956 4.863 40 0 JJABRO CC(=O)Nc1ccc(NC(=O)C[NH+]2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)cc1 ZINC000257305340 570139907 /nfs/dbraw/zinc/13/99/07/570139907.db2.gz SPNVTSCZNCFTQA-JYFHCDHNSA-N 1 0 477.605 4.615 40 0 JJABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCCCn3ccnc3)CCOCC2)cc1 ZINC000257307902 570140727 /nfs/dbraw/zinc/14/07/27/570140727.db2.gz TUPMWMRLVIPNJC-UHFFFAOYSA-N 1 0 465.569 4.634 40 0 JJABRO O=C(CC1CC[NH+](Cc2cccc(OCc3ccccn3)c2)CC1)Nc1ccc2nccnc2c1 ZINC000257313439 570142601 /nfs/dbraw/zinc/14/26/01/570142601.db2.gz USKWURPHQZXMBZ-UHFFFAOYSA-N 1 0 467.573 4.845 40 0 JJABRO O=C(CC[NH+]1CCCCCC1)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCCCC2)C1 ZINC000257318347 570143945 /nfs/dbraw/zinc/14/39/45/570143945.db2.gz VNNGMHVXDKJNSI-DHLKQENFSA-N 1 0 490.088 4.605 40 0 JJABRO CC(=O)N(c1ccccc1)[C@@H]1COC2(C1)CC[NH+](Cc1ccccc1OCc1cccnc1)CC2 ZINC000257319768 570144423 /nfs/dbraw/zinc/14/44/23/570144423.db2.gz VTZMUPCFQAZBQX-MHZLTWQESA-N 1 0 471.601 4.837 40 0 JJABRO C[N@H+](CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)CC[C@H]1NC(=O)OC(C)(C)C ZINC000257326680 570146558 /nfs/dbraw/zinc/14/65/58/570146558.db2.gz WYEMLMDNKAQFNM-AZOUXBGGSA-N 1 0 475.029 4.679 40 0 JJABRO COc1ccc(C2(C(=O)N3C[C@H](c4ccc(OC(C)C)cc4)[C@H]4C[NH2+]CC[C@H]43)CCCC2)cc1 ZINC000257333300 570148571 /nfs/dbraw/zinc/14/85/71/570148571.db2.gz YAZSUWQBNKLUGS-ZONZVBGPSA-N 1 0 462.634 4.898 40 0 JJABRO C[NH+]1CCC(Cc2ccc(F)cc2)(C(=O)N2CCOC[C@H](Cc3cccc4occc43)C2)CC1 ZINC000257334024 570148728 /nfs/dbraw/zinc/14/87/28/570148728.db2.gz YEEWUIHVXAXEQW-JOCHJYFZSA-N 1 0 464.581 4.544 40 0 JJABRO CC1(C(=O)N2CCOC[C@@H](Cc3ccc4cnccc4c3)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257344246 570151647 /nfs/dbraw/zinc/15/16/47/570151647.db2.gz ZWGHHOVGBUXMBI-SANMLTNESA-N 1 0 471.645 4.597 40 0 JJABRO Cc1cccc(Cl)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000328963505 570179540 /nfs/dbraw/zinc/17/95/40/570179540.db2.gz BPLOLOPYZRIXDP-UHFFFAOYSA-N 1 0 479.934 4.955 40 0 JJABRO CSc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000328974398 570180158 /nfs/dbraw/zinc/18/01/58/570180158.db2.gz FGGPWUULAVLCPP-UHFFFAOYSA-N 1 0 477.556 4.715 40 0 JJABRO CCc1cccc(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000329003839 570181266 /nfs/dbraw/zinc/18/12/66/570181266.db2.gz KOHBZIWABIYZAY-UHFFFAOYSA-N 1 0 473.543 4.864 40 0 JJABRO CCOc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)cc1 ZINC000329008119 570181391 /nfs/dbraw/zinc/18/13/91/570181391.db2.gz LPPZSSRUEFBBPI-UHFFFAOYSA-N 1 0 461.488 5.158 40 0 JJABRO C[NH+](C)CCCNc1nc(NCc2ccccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329012103 570181506 /nfs/dbraw/zinc/18/15/06/570181506.db2.gz MJKISTNEJZRGJH-UHFFFAOYSA-N 1 0 479.934 4.515 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000001325966 194087070 /nfs/dbraw/zinc/08/70/70/194087070.db2.gz IAOCUTNXIRNAQJ-JOCHJYFZSA-N 1 0 452.599 4.659 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375647 194110146 /nfs/dbraw/zinc/11/01/46/194110146.db2.gz CXFUQAPEVRBBJQ-SANMLTNESA-N 1 0 496.615 4.969 40 0 JJABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374627 194109001 /nfs/dbraw/zinc/10/90/01/194109001.db2.gz YFXQTMBWHBOSSR-XMMPIXPASA-N 1 0 474.609 4.822 40 0 JJABRO CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000001374655 194109183 /nfs/dbraw/zinc/10/91/83/194109183.db2.gz XEYKFBUZUQCXJY-QHCPKHFHSA-N 1 0 450.587 4.534 40 0 JJABRO COc1cc([C@H]2c3cc4c(cc3O[C@]3([NH+]5CCCC5)CCCC[C@H]23)OCO4)cc(OC)c1OC ZINC000001587933 194128748 /nfs/dbraw/zinc/12/87/48/194128748.db2.gz SSOQBRHYFGXMIT-WMTVXVAQSA-N 1 0 467.562 4.948 40 0 JJABRO CC[C@H]1C[N+]2=C(c3c1cc1n3CCc3cc(OC)c(OC)cc3-1)c1cc(OC)c(OC)cc1CC2 ZINC000001622003 194129741 /nfs/dbraw/zinc/12/97/41/194129741.db2.gz GAHNJTDBSVHISB-KRWDZBQOSA-N 1 0 473.593 4.659 40 0 JJABRO CC[NH+](CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000003794612 194361606 /nfs/dbraw/zinc/36/16/06/194361606.db2.gz BCUGCHZRMKTPMU-UHFFFAOYSA-N 1 0 463.626 4.536 40 0 in-vitro JJABRO CCOc1cc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCC3)cc2)cc(OCC)c1OCC ZINC000005948465 194409565 /nfs/dbraw/zinc/40/95/65/194409565.db2.gz JNHNXKTXAULGBX-UHFFFAOYSA-N 1 0 471.623 4.605 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006193484 194419987 /nfs/dbraw/zinc/41/99/87/194419987.db2.gz AOTYJAKWKIOSEZ-HXUWFJFHSA-N 1 0 450.652 4.616 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(OC)c1 ZINC000012635650 195067335 /nfs/dbraw/zinc/06/73/35/195067335.db2.gz LLJJVIIYTKJCDV-QHCPKHFHSA-N 1 0 478.662 4.837 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012707776 195093241 /nfs/dbraw/zinc/09/32/41/195093241.db2.gz JCQCMAIMUIQNOV-OAQYLSRUSA-N 1 0 468.985 4.709 40 0 JJABRO COc1ccc(C2(O)C[C@H]3CC[C@@H](C2)[N@H+]3Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 ZINC000057761775 195359432 /nfs/dbraw/zinc/35/94/32/195359432.db2.gz YPLWWPIQKJKEQV-LIMIJEPZSA-N 1 0 459.468 4.779 40 0 JJABRO C[NH+]1CCC(O)(Cn2nc(-c3ccc(F)cc3)c3cc(NC(=O)Nc4ccccc4)ccc32)CC1 ZINC000057775044 195360488 /nfs/dbraw/zinc/36/04/88/195360488.db2.gz FQEZHFFKULLHMI-UHFFFAOYSA-N 1 0 473.552 4.943 40 0 JJABRO CCN(CC)C(=O)N1CN(c2ccccc2)C2(CC[NH+](CCCSc3ccc(F)cc3)CC2)C1=O ZINC000005741644 520508794 /nfs/dbraw/zinc/50/87/94/520508794.db2.gz YOCOQXKQVYVZLB-UHFFFAOYSA-N 1 0 498.668 4.911 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193035 520596194 /nfs/dbraw/zinc/59/61/94/520596194.db2.gz MMDOQPNRHUIZSM-UHFFFAOYSA-N 1 0 470.614 4.607 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(C)cc1 ZINC000006078197 520597116 /nfs/dbraw/zinc/59/71/16/520597116.db2.gz UBKDGWZUHJRTAN-UHFFFAOYSA-N 1 0 494.661 4.539 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000006193116 520620862 /nfs/dbraw/zinc/62/08/62/520620862.db2.gz MTNWVRDRLAUFLK-UHFFFAOYSA-N 1 0 456.700 4.886 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006193286 520646829 /nfs/dbraw/zinc/64/68/29/520646829.db2.gz PSPDEJHVKWJJIN-OAQYLSRUSA-N 1 0 464.679 4.924 40 0 JJABRO COc1cc(C(=O)N(CCC[NH+](C)C)c2nc(-c3ccc(F)cc3)cs2)cc(OC)c1OC ZINC000006878635 522064245 /nfs/dbraw/zinc/06/42/45/522064245.db2.gz AGMGWEZWJABPPB-UHFFFAOYSA-N 1 0 473.570 4.574 40 0 JJABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl ZINC000044880742 523020753 /nfs/dbraw/zinc/02/07/53/523020753.db2.gz TVMFMKRPUNVOHJ-FQEVSTJZSA-N 1 0 478.058 4.834 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccc(OC)cc3)cc2c1 ZINC000006135050 524057916 /nfs/dbraw/zinc/05/79/16/524057916.db2.gz HCCJXMDWINPMRD-UHFFFAOYSA-N 1 0 466.651 4.640 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006197823 524058412 /nfs/dbraw/zinc/05/84/12/524058412.db2.gz KVHOWRCUUYAZFN-UHFFFAOYSA-N 1 0 464.679 4.699 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006197854 524058601 /nfs/dbraw/zinc/05/86/01/524058601.db2.gz DESHUMZTGDYNMS-UHFFFAOYSA-N 1 0 470.708 4.761 40 0 JJABRO Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000044874100 525501339 /nfs/dbraw/zinc/50/13/39/525501339.db2.gz HWQPTAVJQUZERY-UHFFFAOYSA-N 1 0 491.657 4.736 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c(Cl)c2)cc1 ZINC000044946419 525600955 /nfs/dbraw/zinc/60/09/55/525600955.db2.gz QHNQUYVCZXMZQG-KDURUIRLSA-N 1 0 478.058 4.547 40 0 JJABRO Cc1noc(C)c1Cn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NCc1ccco1)C2 ZINC000049171807 526539293 /nfs/dbraw/zinc/53/92/93/526539293.db2.gz KFCAWIURLVTZFC-ZEQRLZLVSA-N 1 0 460.578 4.805 40 0 biogenic,in-vitro JJABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000044872791 526656587 /nfs/dbraw/zinc/65/65/87/526656587.db2.gz JMZRNCLERHYAAU-UHFFFAOYSA-N 1 0 484.021 4.667 40 0 JJABRO Cn1nnnc1SCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000016363663 527659806 /nfs/dbraw/zinc/65/98/06/527659806.db2.gz CBQJRTGVCJDMET-UHFFFAOYSA-N 1 0 458.802 4.631 40 0 JJABRO COc1cc([C@H]2c3cc4c(cc3O[C@H]([NH2+]C3CCCCC3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000006006711 554499417 /nfs/dbraw/zinc/49/94/17/554499417.db2.gz PDVGRMYFRCDRDU-CDAVKZRYSA-N 1 0 455.551 4.850 40 0 JJABRO COc1cc([C@H]2c3cc4c(cc3O[C@H]([NH2+]C3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000006006710 554499423 /nfs/dbraw/zinc/49/94/23/554499423.db2.gz PDVGRMYFRCDRDU-LBWWVAKVSA-N 1 0 455.551 4.850 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000006193184 554517074 /nfs/dbraw/zinc/51/70/74/554517074.db2.gz KMIZUQOBNDAMLX-UHFFFAOYSA-N 1 0 468.642 4.584 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499484 555432232 /nfs/dbraw/zinc/43/22/32/555432232.db2.gz NYUGHFWAKWNBSD-AHWVRZQESA-N 1 0 492.668 4.987 40 0 JJABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500161 555437216 /nfs/dbraw/zinc/43/72/16/555437216.db2.gz AOMGFNKEJMBVMM-UKILVPOCSA-N 1 0 478.641 4.678 40 0 JJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500651 555442534 /nfs/dbraw/zinc/44/25/34/555442534.db2.gz WDHTVSRQCNPJFB-ZCYQVOJMSA-N 1 0 478.641 4.534 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013500671 555442629 /nfs/dbraw/zinc/44/26/29/555442629.db2.gz GKBOAKUEGFSWAV-RUZDIDTESA-N 1 0 490.608 4.697 40 0 JJABRO Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccc5c(c4)OCO5)cc23)cc1 ZINC000013564698 555499428 /nfs/dbraw/zinc/49/94/28/555499428.db2.gz HYGICMIPUOORLM-UHFFFAOYSA-N 1 0 464.525 4.708 40 0 JJABRO COc1ccc(-c2nc3cnccn3c2NCc2ccc3c(c2)OCO3)cc1C[NH+]1CCCCC1 ZINC000013564801 555500151 /nfs/dbraw/zinc/50/01/51/555500151.db2.gz JRKURZJJVCJBBO-UHFFFAOYSA-N 1 0 471.561 4.732 40 0 JJABRO CC1CC[NH+](CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 ZINC000013668954 555558385 /nfs/dbraw/zinc/55/83/85/555558385.db2.gz VMMYBAVOPYPKCV-AREMUKBSSA-N 1 0 486.081 4.966 40 0 JJABRO CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1 ZINC000010279442 555672000 /nfs/dbraw/zinc/67/20/00/555672000.db2.gz WSMJNKCTOGTWBM-UHFFFAOYSA-N 1 0 498.476 4.565 40 0 JJABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 ZINC000016681598 556151215 /nfs/dbraw/zinc/15/12/15/556151215.db2.gz DTDYUMGAGAGSGO-INIZCTEOSA-N 1 0 494.419 4.718 40 0 JJABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000030865763 556383270 /nfs/dbraw/zinc/38/32/70/556383270.db2.gz WSBFLHFKFDMGHE-FQEVSTJZSA-N 1 0 478.058 4.834 40 0 JJABRO COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(C[NH+]3CCCCC3)o2)[C@@H]1c1ccccc1F ZINC000033872443 563111140 /nfs/dbraw/zinc/11/11/40/563111140.db2.gz BFLVNSZFGLVPLU-RUZDIDTESA-N 1 0 482.552 4.556 40 0 in-man JJABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000033937310 569638782 /nfs/dbraw/zinc/63/87/82/569638782.db2.gz AOMGFNKEJMBVMM-ILBGXUMGSA-N 1 0 478.641 4.678 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000033937299 569638836 /nfs/dbraw/zinc/63/88/36/569638836.db2.gz LVAFIIPZXZDWJY-RPBOFIJWSA-N 1 0 492.668 4.987 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937265 569638903 /nfs/dbraw/zinc/63/89/03/569638903.db2.gz UUVFJJYWKDUWRE-NOZRDPDXSA-N 1 0 478.641 4.678 40 0 JJABRO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000033937380 569639124 /nfs/dbraw/zinc/63/91/24/569639124.db2.gz NZJUJTGIPKBIGP-RPWUZVMVSA-N 1 0 478.641 4.596 40 0 JJABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000034837352 569666423 /nfs/dbraw/zinc/66/64/23/569666423.db2.gz MVFAGWVXJLEYQL-ACCUITESSA-N 1 0 481.021 4.878 40 0 JJABRO COc1ccc(C[NH2+]Cc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1 ZINC000072336312 569703436 /nfs/dbraw/zinc/70/34/36/569703436.db2.gz NDTRUAZJVKZOTP-UHFFFAOYSA-N 1 0 496.567 4.696 40 0 JJABRO COc1ccccc1C[NH2+]Cc1cc2c(-c3ccc(OC)c(OC)c3)nn(-c3ccccc3)c2[nH]c1=O ZINC000072336315 569703441 /nfs/dbraw/zinc/70/34/41/569703441.db2.gz CWCWRAYHFNRUFB-UHFFFAOYSA-N 1 0 496.567 4.696 40 0 JJABRO CC(C)(C)OC(=O)N1CC[C@@](C)(C[NH2+]C[C@@]2(C)CCN(C(=O)OC(C)(C)C)C[C@H]2F)[C@@H](F)C1 ZINC000095630461 569728346 /nfs/dbraw/zinc/72/83/46/569728346.db2.gz SHVNBRXOPBRFCM-LYWNTADJSA-N 1 0 475.621 4.546 40 0 JJABRO CN(C)C(=O)n1c(C(=O)N2CCC([NH+]3CCCCC3)CC2)cc2c1c1ccccc1n2CC1CC1 ZINC000096146530 569736555 /nfs/dbraw/zinc/73/65/55/569736555.db2.gz BNXFEYLIBCVIGA-UHFFFAOYSA-N 1 0 475.637 4.626 40 0 JJABRO Cc1cnc(C(=O)N[C@@H]2CC3(CC[NH2+]CC3)c3c2cccc3-c2ccc(OC(C)C)cc2)cn1 ZINC000096157073 569736962 /nfs/dbraw/zinc/73/69/62/569736962.db2.gz ACOGUAZAXJIGKH-XMMPIXPASA-N 1 0 456.590 4.735 40 0 JJABRO C[C@H]1C[NH+](C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@H](C)O1 ZINC000036033809 569752355 /nfs/dbraw/zinc/75/23/55/569752355.db2.gz JYYUZJCGIJKDKE-ZQIUZPCESA-N 1 0 496.243 4.790 40 0 JJABRO O=C(Nc1ccc(I)cc1)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000038834823 569808719 /nfs/dbraw/zinc/80/87/19/569808719.db2.gz DDSAMVHOINUAJP-HNNXBMFYSA-N 1 0 454.739 4.795 40 0 JJABRO O=C(C1CC[NH+](Cc2ccc(Cl)cc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000039761659 569811682 /nfs/dbraw/zinc/81/16/82/569811682.db2.gz TZPDOPFGKFUAPS-UHFFFAOYSA-N 1 0 465.947 4.920 40 0 JJABRO Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CC[NH+](C)C ZINC000223255933 569905062 /nfs/dbraw/zinc/90/50/62/569905062.db2.gz IHGZBZBVLPAKSG-BJKOFHAPSA-N 1 0 468.070 4.985 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223260078 569905222 /nfs/dbraw/zinc/90/52/22/569905222.db2.gz DMGBFWQURPALQU-LEWJYISDSA-N 1 0 460.434 4.713 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223283617 569906071 /nfs/dbraw/zinc/90/60/71/569906071.db2.gz LGSNVOIYYCCRPI-SFTDATJTSA-N 1 0 471.424 4.638 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223283780 569906091 /nfs/dbraw/zinc/90/60/91/569906091.db2.gz LGSNVOIYYCCRPI-NHCUHLMSSA-N 1 0 471.424 4.638 40 0 JJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224199177 569936150 /nfs/dbraw/zinc/93/61/50/569936150.db2.gz FUHYGBUYGCIWPD-SXOMAYOGSA-N 1 0 489.689 4.708 40 0 JJABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 ZINC000224539755 569947723 /nfs/dbraw/zinc/94/77/23/569947723.db2.gz UPRFCYLHZGNQCZ-UHFFFAOYSA-N 1 0 458.021 4.993 40 0 JJABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1)c1ccccc1 ZINC000224658532 569952508 /nfs/dbraw/zinc/95/25/08/569952508.db2.gz RXHXQMAPTSZXMT-UHFFFAOYSA-N 1 0 491.657 4.569 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)cc1 ZINC000224777443 569957153 /nfs/dbraw/zinc/95/71/53/569957153.db2.gz ZSDRQBLTAJDALL-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO O=C(COc1ccc2ccccc2c1Br)NCc1ccccc1C[NH+]1CCCC1 ZINC000224782072 569957344 /nfs/dbraw/zinc/95/73/44/569957344.db2.gz NXTIQEWARYSWOY-UHFFFAOYSA-N 1 0 453.380 4.893 40 0 JJABRO O=C(COc1ccc(Cl)cc1Br)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224830804 569959538 /nfs/dbraw/zinc/95/95/38/569959538.db2.gz WMLLFAIEESDXRT-UHFFFAOYSA-N 1 0 451.792 4.784 40 0 JJABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 ZINC000224853886 569960394 /nfs/dbraw/zinc/96/03/94/569960394.db2.gz GBPKDRDMQLTTHY-UHFFFAOYSA-N 1 0 458.021 4.993 40 0 JJABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCCCC4)cc3)CCOCC2)cc1 ZINC000225584487 570007634 /nfs/dbraw/zinc/00/76/34/570007634.db2.gz OBLIYEXWPGBSOK-UHFFFAOYSA-N 1 0 452.595 4.637 40 0 JJABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCC[C@@H](C)C4)cc3)CCOCC2)cc1 ZINC000225584586 570007636 /nfs/dbraw/zinc/00/76/36/570007636.db2.gz KXKBWTKDOGYVHY-JOCHJYFZSA-N 1 0 466.622 4.883 40 0 JJABRO Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)c1 ZINC000225625562 570010502 /nfs/dbraw/zinc/01/05/02/570010502.db2.gz XIMAFXWYJVZGDO-RRPNLBNLSA-N 1 0 496.640 4.885 40 0 JJABRO COC(=O)CSc1nnc(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000225859158 570025164 /nfs/dbraw/zinc/02/51/64/570025164.db2.gz JNALTKOOYZUGON-UHFFFAOYSA-N 1 0 496.658 4.510 40 0 JJABRO COc1ccccc1N1CC[NH+](C[C@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 ZINC000226069837 570035613 /nfs/dbraw/zinc/03/56/13/570035613.db2.gz SOKMPDYFAWNQAY-VWLOTQADSA-N 1 0 498.708 4.988 40 0 JJABRO CC(C)(C)c1ccc(OCCOC[C@@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c(C(C)(C)C)c1 ZINC000226070484 570035706 /nfs/dbraw/zinc/03/57/06/570035706.db2.gz BJYZCIMCSFURCK-VWLOTQADSA-N 1 0 486.672 4.999 40 0 JJABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1OC ZINC000227307884 570040290 /nfs/dbraw/zinc/04/02/90/570040290.db2.gz QMCWWSIWHWTGHS-HFZDXXHNSA-N 1 0 463.553 4.621 40 0 JJABRO COc1ccc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1OC ZINC000227307871 570040337 /nfs/dbraw/zinc/04/03/37/570040337.db2.gz QMCWWSIWHWTGHS-QFQXNSOFSA-N 1 0 463.553 4.621 40 0 JJABRO COc1ccccc1-c1cccc(CC2(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)CCOCC2)c1 ZINC000257200257 570107899 /nfs/dbraw/zinc/10/78/99/570107899.db2.gz ACPGNUXKSSIGCT-QFIPXVFZSA-N 1 0 450.623 4.692 40 0 JJABRO COc1ccccc1-c1cccc(CC2(C(=O)NCC[N@@H+]3CCCC[C@H]3C)CCOCC2)c1 ZINC000257200256 570107941 /nfs/dbraw/zinc/10/79/41/570107941.db2.gz ACPGNUXKSSIGCT-JOCHJYFZSA-N 1 0 450.623 4.692 40 0 JJABRO CN(CC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1ccc(F)cc1 ZINC000257201027 570107992 /nfs/dbraw/zinc/10/79/92/570107992.db2.gz AFVWLGQUROVZPA-HXUWFJFHSA-N 1 0 455.961 4.896 40 0 JJABRO CCN(C(=O)c1cccc(OCc2c(C)noc2C)c1)[C@@H]1CCOC2(CC[NH+](C(C)C)CC2)C1 ZINC000257203905 570108958 /nfs/dbraw/zinc/10/89/58/570108958.db2.gz ASDPRWKMWKQNHP-HSZRJFAPSA-N 1 0 469.626 4.755 40 0 JJABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC(C)(C)C[NH+](C)C)CCOCC2)cc1 ZINC000257205906 570109557 /nfs/dbraw/zinc/10/95/57/570109557.db2.gz BBAMIFQFWCCDTM-UHFFFAOYSA-N 1 0 456.602 4.545 40 0 JJABRO CC(C)C[C@]1(O)CCN(CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C[C@@H]1Oc1ccccc1 ZINC000257213963 570112155 /nfs/dbraw/zinc/11/21/55/570112155.db2.gz CJWDCWSTGPUIEI-JYFHCDHNSA-N 1 0 483.609 4.818 40 0 JJABRO Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409059616 570113553 /nfs/dbraw/zinc/11/35/53/570113553.db2.gz RDPXOMSCKQQGQH-LTGPUSHMSA-O 1 0 460.985 4.788 40 0 JJABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409062296 570114922 /nfs/dbraw/zinc/11/49/22/570114922.db2.gz RJPVHLICZBZJTC-JPINRCQOSA-O 1 0 464.948 4.619 40 0 JJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000409072696 570118946 /nfs/dbraw/zinc/11/89/46/570118946.db2.gz RWBGSFZLHQYUAF-BZGJKYSBSA-O 1 0 473.767 4.663 40 0 JJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409073970 570119309 /nfs/dbraw/zinc/11/93/09/570119309.db2.gz VAEUMOSTGDZTHX-BZGJKYSBSA-O 1 0 473.767 4.663 40 0 JJABRO Cc1nccn1Cc1ccccc1C(=O)N1CCC2(C[C@H](Oc3ccc(Cl)cc3)CO2)CC1 ZINC000257241898 570120620 /nfs/dbraw/zinc/12/06/20/570120620.db2.gz IADKPZHTDYMRGA-QHCPKHFHSA-N 1 0 465.981 4.736 40 0 JJABRO COc1ccccc1-c1ccccc1C[N@@H+]1CCN(C(C)=O)C[C@H](Cc2cnc3[nH]ccc3c2)C1 ZINC000257247719 570122437 /nfs/dbraw/zinc/12/24/37/570122437.db2.gz JADYPPXNAHFGSO-HSZRJFAPSA-N 1 0 468.601 4.762 40 0 JJABRO COc1ccc(C(=O)N2CCCC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)cc1NCc1ccncc1 ZINC000257260759 570126582 /nfs/dbraw/zinc/12/65/82/570126582.db2.gz LEFRZLFULBGZQW-AHKZPQOWSA-N 1 0 470.617 4.829 40 0 JJABRO Cn1cncc1-c1cccc(C2CCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)CC2)n1 ZINC000257267384 570128639 /nfs/dbraw/zinc/12/86/39/570128639.db2.gz MHBRILPVTBVFNU-UHFFFAOYSA-N 1 0 455.537 4.627 40 0 JJABRO C[N@@H+]1CCC[C@](CCCc2cnccn2)(C(=O)N2CCC(Cc3cccc4cccnc43)CC2)C1 ZINC000257281038 570132981 /nfs/dbraw/zinc/13/29/81/570132981.db2.gz ONJPGSBWMOHNQZ-LJAQVGFWSA-N 1 0 471.649 4.541 40 0 JJABRO CN1C(=O)C2(C[C@@H]1Cc1ccc(F)cc1)CC[NH+](Cc1cccc(OCc3ccccn3)c1)CC2 ZINC000257285356 570134183 /nfs/dbraw/zinc/13/41/83/570134183.db2.gz PGRYBZFOOOKUEB-SANMLTNESA-N 1 0 473.592 4.855 40 0 JJABRO COc1ccc(C[NH+]2CCC(COc3cccc(Cl)c3)(OC)CC2)cc1OCCn1cccn1 ZINC000257288789 570135107 /nfs/dbraw/zinc/13/51/07/570135107.db2.gz PVRSQTBVHOXVKI-UHFFFAOYSA-N 1 0 486.012 4.684 40 0 JJABRO CC1(C(=O)N2CCOC[C@H](Cc3cccc4cccnc43)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257288310 570135141 /nfs/dbraw/zinc/13/51/41/570135141.db2.gz PTSAMDXHVOWDBB-XMMPIXPASA-N 1 0 457.618 4.555 40 0 JJABRO CCN(C(=O)c1ccc(C)c(NCc2ccccn2)c1)[C@H]1CCOC2(CC[NH+](C(C)C)CC2)C1 ZINC000257288901 570135239 /nfs/dbraw/zinc/13/52/39/570135239.db2.gz PWDKJWNZBSOECJ-VWLOTQADSA-N 1 0 464.654 4.886 40 0 JJABRO CC1(C(=O)N2CCC[C@H]2c2cncc(Cc3cccc(F)c3)n2)CC[NH+](C2CCCC2)CC1 ZINC000257291149 570135810 /nfs/dbraw/zinc/13/58/10/570135810.db2.gz QFWFYENEULZCBT-VWLOTQADSA-N 1 0 450.602 4.915 40 0 JJABRO O=C(c1c[nH]nc1[C@@H]1CC[N@H+](Cc2ccccc2N2CCCCC2)C1)N1CCc2ccccc2C1 ZINC000257292317 570136215 /nfs/dbraw/zinc/13/62/15/570136215.db2.gz QKYHMZILXDHCHU-RUZDIDTESA-N 1 0 469.633 4.588 40 0 JJABRO Cc1ccsc1C[N@@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257297028 570137656 /nfs/dbraw/zinc/13/76/56/570137656.db2.gz RFLLZUOJTKZOKA-RUZDIDTESA-N 1 0 477.070 4.928 40 0 JJABRO COc1ccc(C[NH+]2CCC(COc3ccc(C)cc3C)(OC)CC2)cc1OCCn1ccnc1 ZINC000257298688 570138134 /nfs/dbraw/zinc/13/81/34/570138134.db2.gz RMWZRIMDYXJXAU-UHFFFAOYSA-N 1 0 479.621 4.648 40 0 JJABRO C[N@H+](CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)C1CCCC1 ZINC000257311440 570141846 /nfs/dbraw/zinc/14/18/46/570141846.db2.gz UJLUBVGLPMZMCN-MHZLTWQESA-N 1 0 490.088 4.605 40 0 JJABRO Cc1sc(NC(=O)CN2CC[C@@]3(CCCO3)[C@@H](OCc3ccccc3)C2)nc1-c1ccccc1 ZINC000257326905 570146528 /nfs/dbraw/zinc/14/65/28/570146528.db2.gz WZBSEXCBZNQHBK-HOFKKMOUSA-N 1 0 477.630 4.897 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccncc2)n1 ZINC000328957165 570179293 /nfs/dbraw/zinc/17/92/93/570179293.db2.gz AJHYEQHCCKMVPS-UHFFFAOYSA-N 1 0 484.448 4.527 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccc2)n1 ZINC000329018756 570181926 /nfs/dbraw/zinc/18/19/26/570181926.db2.gz NSASXFCCCIFYPG-UHFFFAOYSA-N 1 0 494.359 4.876 40 0 JJABRO Cc1ccc(C)c(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)c1 ZINC000329031773 570182320 /nfs/dbraw/zinc/18/23/20/570182320.db2.gz QLIFRIIKOPQKQC-UHFFFAOYSA-N 1 0 459.516 4.610 40 0 JJABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001325152 194086048 /nfs/dbraw/zinc/08/60/48/194086048.db2.gz BRFANIXVGRFHEN-JOCHJYFZSA-N 1 0 494.640 4.717 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000001374439 194108760 /nfs/dbraw/zinc/10/87/60/194108760.db2.gz IAIZJNPZQJPXKE-AREMUKBSSA-N 1 0 486.620 4.858 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374678 194109066 /nfs/dbraw/zinc/10/90/66/194109066.db2.gz BWNNIGWPOCEPIK-SANMLTNESA-N 1 0 486.620 4.858 40 0 JJABRO CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374477 194109221 /nfs/dbraw/zinc/10/92/21/194109221.db2.gz KUSLNVUVTLEAAP-DEOSSOPVSA-N 1 0 474.609 4.740 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000001375171 194109459 /nfs/dbraw/zinc/10/94/59/194109459.db2.gz YKUDLPURSRJXLO-XMMPIXPASA-N 1 0 460.582 4.669 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000001375372 194109718 /nfs/dbraw/zinc/10/97/18/194109718.db2.gz KYDNTSUNLMFXKB-DEOSSOPVSA-N 1 0 460.582 4.669 40 0 JJABRO Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(NC(=O)Nc5cccc(F)c5)ccc43)C2)c2ccccc21 ZINC000003842061 194363838 /nfs/dbraw/zinc/36/38/38/194363838.db2.gz SFMHXXGCVWMVRB-RBUKOAKNSA-N 1 0 485.563 4.742 40 0 biogenic,in-vitro JJABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(Cl)cc1 ZINC000012710011 195094314 /nfs/dbraw/zinc/09/43/14/195094314.db2.gz UYNDDCDZCKYEDE-UHFFFAOYSA-N 1 0 499.011 4.719 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1 ZINC000012710007 195094434 /nfs/dbraw/zinc/09/44/34/195094434.db2.gz TUUXJTFTKKYANN-UHFFFAOYSA-N 1 0 499.011 4.719 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012705002 195092428 /nfs/dbraw/zinc/09/24/28/195092428.db2.gz GBLHKXVWIITRNY-UHFFFAOYSA-N 1 0 464.610 4.920 40 0 JJABRO Cc1ccc2nc(NC(=O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)sc2c1 ZINC000021122978 195279677 /nfs/dbraw/zinc/27/96/77/195279677.db2.gz JUQVOSIMGLUGJC-UHFFFAOYSA-N 1 0 456.615 4.950 40 0 JJABRO COc1ccc(C[NH2+]Cc2cc3c(-c4ccc(OC)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1 ZINC000057720873 195358437 /nfs/dbraw/zinc/35/84/37/195358437.db2.gz MVCOZKHAKVIALD-UHFFFAOYSA-N 1 0 466.541 4.688 40 0 JJABRO CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@H+](Cc3cnc4ccccc4c3)C2)cc1 ZINC000020503524 519708091 /nfs/dbraw/zinc/70/80/91/519708091.db2.gz VNAKUUJHEWECRP-XUZZJYLKSA-N 1 0 464.569 4.641 40 0 biogenic,in-vitro JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006193285 520647069 /nfs/dbraw/zinc/64/70/69/520647069.db2.gz PSPDEJHVKWJJIN-NRFANRHFSA-N 1 0 464.679 4.924 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078372 520647104 /nfs/dbraw/zinc/64/71/04/520647104.db2.gz XLLOZEQMMLINFR-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CCOc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 ZINC000006078232 521123314 /nfs/dbraw/zinc/12/33/14/521123314.db2.gz LJHNXBAFSBMTCR-UHFFFAOYSA-N 1 0 496.677 4.866 40 0 JJABRO CCOc1ccc(NC(=S)N(CCC[NH+](CC)CC)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000006078189 521124535 /nfs/dbraw/zinc/12/45/35/521124535.db2.gz SSCFJMHAOQNKAM-UHFFFAOYSA-N 1 0 496.677 4.866 40 0 JJABRO COc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195513 522459719 /nfs/dbraw/zinc/45/97/19/522459719.db2.gz FLCDHXDUZOQBDO-OAQYLSRUSA-N 1 0 460.343 4.999 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501129 523130794 /nfs/dbraw/zinc/13/07/94/523130794.db2.gz PMQZJXRIQXKDCM-QHCPKHFHSA-N 1 0 460.582 4.750 40 0 JJABRO COC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([NH3+])CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005082417 523566910 /nfs/dbraw/zinc/56/69/10/523566910.db2.gz MUCMEXXRUYKPLT-CLJLJLNGSA-N 1 0 490.669 4.743 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1 ZINC000044874223 525600310 /nfs/dbraw/zinc/60/03/10/525600310.db2.gz DODUZOCLCNLCJX-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO O=C(CCC[NH+]1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000005063942 526433640 /nfs/dbraw/zinc/43/36/40/526433640.db2.gz GUSKXELJVXWYQK-UHFFFAOYSA-N 1 0 457.570 4.593 40 0 JJABRO c1ccc(-c2ccc(-c3ccnc(N[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5[NH2+]CC4CCCCC4)n3)cc2)cc1 ZINC000005438809 526450897 /nfs/dbraw/zinc/45/08/97/526450897.db2.gz HURLJEHRHRUJGX-YVHASNINSA-N 1 0 470.617 4.927 40 0 biogenic,in-vitro JJABRO CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCC[NH+]1CCCCC1 ZINC000005415384 554490727 /nfs/dbraw/zinc/49/07/27/554490727.db2.gz QZLMCCOGZMUPPE-OALUTQOASA-N 1 0 468.564 4.578 40 0 biogenic,in-vitro JJABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000005733285 554493167 /nfs/dbraw/zinc/49/31/67/554493167.db2.gz NCALAYAMQHIWMN-YQOVMPOYSA-N 1 0 464.606 4.799 40 0 biogenic,in-vitro JJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078185 554503136 /nfs/dbraw/zinc/50/31/36/554503136.db2.gz OBNZWSKPUQQAJW-UHFFFAOYSA-N 1 0 466.651 4.776 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078312 554503351 /nfs/dbraw/zinc/50/33/51/554503351.db2.gz OCGTYCJJIMDMII-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000006193176 554517031 /nfs/dbraw/zinc/51/70/31/554517031.db2.gz RHGJSATZRXGNSB-UHFFFAOYSA-N 1 0 468.642 4.584 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006193185 554517083 /nfs/dbraw/zinc/51/70/83/554517083.db2.gz ZSKCKIHAHHIYAY-UHFFFAOYSA-N 1 0 494.705 4.762 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006193208 554517086 /nfs/dbraw/zinc/51/70/86/554517086.db2.gz JUJORJFNDPMDCO-UHFFFAOYSA-N 1 0 464.679 4.754 40 0 JJABRO Cc1cc(C)c2cc(CN(CCC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 ZINC000006301284 554529936 /nfs/dbraw/zinc/52/99/36/554529936.db2.gz BNIZNSPWADZIGG-UHFFFAOYSA-N 1 0 457.043 4.949 40 0 JJABRO CC[NH+](CC)CCCN(C(=O)COc1ccccc1)c1nc(-c2cc(OC)ccc2OC)cs1 ZINC000006511256 554548355 /nfs/dbraw/zinc/54/83/55/554548355.db2.gz FDJFDLXTLSCLAE-UHFFFAOYSA-N 1 0 483.634 4.971 40 0 JJABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 ZINC000009062936 554880328 /nfs/dbraw/zinc/88/03/28/554880328.db2.gz FYWIOCLWGGWHJB-UHFFFAOYSA-N 1 0 463.603 4.647 40 0 JJABRO O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000009063501 554881405 /nfs/dbraw/zinc/88/14/05/554881405.db2.gz AUUDHAAKXCWIPG-UHFFFAOYSA-N 1 0 459.565 4.649 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063437 554881431 /nfs/dbraw/zinc/88/14/31/554881431.db2.gz JYDLSRLKBHYUCJ-UHFFFAOYSA-N 1 0 490.069 4.755 40 0 JJABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013498624 555422898 /nfs/dbraw/zinc/42/28/98/555422898.db2.gz GKYSFFQZJSXVTF-QHCPKHFHSA-N 1 0 466.630 4.810 40 0 JJABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498905 555425959 /nfs/dbraw/zinc/42/59/59/555425959.db2.gz PGSNHSLHVLPSHU-AHWVRZQESA-N 1 0 492.668 4.842 40 0 JJABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499483 555432133 /nfs/dbraw/zinc/43/21/33/555432133.db2.gz NYUGHFWAKWNBSD-AZGAKELHSA-N 1 0 492.668 4.987 40 0 JJABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499581 555432938 /nfs/dbraw/zinc/43/29/38/555432938.db2.gz YNCQMVVZCYBUEJ-JYFHCDHNSA-N 1 0 492.668 4.987 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501128 555447636 /nfs/dbraw/zinc/44/76/36/555447636.db2.gz PMQZJXRIQXKDCM-HSZRJFAPSA-N 1 0 460.582 4.750 40 0 JJABRO COc1ccc(-c2cc3nc4c(c(NC5CC[NH+](Cc6ccccc6)CC5)n3n2)CCC4)cc1 ZINC000013562646 555497325 /nfs/dbraw/zinc/49/73/25/555497325.db2.gz WKBITYRCPOIUFQ-UHFFFAOYSA-N 1 0 453.590 4.970 40 0 JJABRO CCN(c1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000010111304 555622484 /nfs/dbraw/zinc/62/24/84/555622484.db2.gz ILJKIBJJBXKYMH-UHFFFAOYSA-N 1 0 489.707 4.620 40 0 JJABRO COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(C[NH+]3CCCC3)cc2)cc1OC ZINC000010328648 555686548 /nfs/dbraw/zinc/68/65/48/555686548.db2.gz NOYAGXPVUCWJTO-UHFFFAOYSA-N 1 0 487.600 4.524 40 0 JJABRO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000010368207 555698707 /nfs/dbraw/zinc/69/87/07/555698707.db2.gz KKPPVKXZZXAUFW-UHFFFAOYSA-N 1 0 463.603 4.952 40 0 JJABRO Clc1ccccc1COc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1 ZINC000022107881 555874530 /nfs/dbraw/zinc/87/45/30/555874530.db2.gz LPXQCNADSGVYOK-UHFFFAOYSA-N 1 0 451.983 4.777 40 0 JJABRO Clc1ccc(OCc2ccccc2)c(C[NH2+]CCSc2nnnn2-c2ccccc2)c1 ZINC000022107966 555874949 /nfs/dbraw/zinc/87/49/49/555874949.db2.gz HXUDXKPJBQHMGK-UHFFFAOYSA-N 1 0 451.983 4.777 40 0 JJABRO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108141 555875068 /nfs/dbraw/zinc/87/50/68/555875068.db2.gz YNFIJNUDEFXVMQ-UHFFFAOYSA-N 1 0 459.594 4.617 40 0 JJABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCCc1ccccc1 ZINC000022108472 555875520 /nfs/dbraw/zinc/87/55/20/555875520.db2.gz QPOBIEGZQLSDNU-UHFFFAOYSA-N 1 0 475.618 4.564 40 0 JJABRO CCOc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000022108449 555875641 /nfs/dbraw/zinc/87/56/41/555875641.db2.gz QYWSIVWCYCJVDO-UHFFFAOYSA-N 1 0 475.618 4.912 40 0 JJABRO O[C@]1(c2ccc(Br)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCCCC2 ZINC000022408050 555929955 /nfs/dbraw/zinc/92/99/55/555929955.db2.gz NYBOQTNJWDENMK-FQEVSTJZSA-N 1 0 465.209 4.862 40 0 JJABRO Clc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929907 555982715 /nfs/dbraw/zinc/98/27/15/555982715.db2.gz TYCGUFGOHWJHHL-RUZDIDTESA-N 1 0 465.045 4.609 40 0 JJABRO COc1cc(C[NH2+]CCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022942540 555993118 /nfs/dbraw/zinc/99/31/18/555993118.db2.gz LITKFWBEITWVAK-UHFFFAOYSA-N 1 0 459.801 4.656 40 0 JJABRO CCOc1cc(C[NH2+]CCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl ZINC000023471958 556073913 /nfs/dbraw/zinc/07/39/13/556073913.db2.gz ZXXDRIPHHMCBFP-UHFFFAOYSA-N 1 0 483.834 4.502 40 0 JJABRO CCOc1cc(CNCC[NH2+]C[C@H](C)O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000023471943 556073963 /nfs/dbraw/zinc/07/39/63/556073963.db2.gz HVJVWVCPHNGLSV-AWEZNQCLSA-N 1 0 461.817 4.685 40 0 JJABRO C[NH+]1CCC(C(=O)Nc2ccccc2)(N(Cc2ccccc2)C(=O)/C=C/c2cccs2)CC1 ZINC000015980665 556099524 /nfs/dbraw/zinc/09/95/24/556099524.db2.gz KBHKLYVZNRROPL-CCEZHUSRSA-N 1 0 459.615 4.893 40 0 JJABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 ZINC000016681595 556151130 /nfs/dbraw/zinc/15/11/30/556151130.db2.gz PEQCVIKOUUXUDN-JXMROGBWSA-N 1 0 476.404 4.964 40 0 JJABRO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013064045 556261512 /nfs/dbraw/zinc/26/15/12/556261512.db2.gz WBMRBCYTCCIQRH-XMMPIXPASA-N 1 0 464.614 4.924 40 0 JJABRO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064628 556262269 /nfs/dbraw/zinc/26/22/69/556262269.db2.gz DXRDHHJJYSLTAL-ZCYQVOJMSA-N 1 0 478.641 4.596 40 0 JJABRO Cc1cc(Cl)ccc1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026781405 556262302 /nfs/dbraw/zinc/26/23/02/556262302.db2.gz DJOMZEVTKDNUNW-RUZDIDTESA-N 1 0 451.010 4.795 40 0 JJABRO CC[NH+](CC)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(OC)cc1 ZINC000028296102 556330622 /nfs/dbraw/zinc/33/06/22/556330622.db2.gz MMXFSSXABAUNIK-NRFANRHFSA-N 1 0 472.383 4.926 40 0 JJABRO O[C@@H](C[NH2+]Cc1ccccc1)Cn1c2ccccc2c2cc(I)ccc21 ZINC000028464523 556333832 /nfs/dbraw/zinc/33/38/32/556333832.db2.gz LCZAVVFQWOQCNW-SFHVURJKSA-N 1 0 456.327 4.550 40 0 JJABRO COc1cc(C(=O)OCCC[NH2+]C[C@H]2CC2(c2ccccc2)c2ccccc2)cc(OC)c1OC ZINC000031561757 556399440 /nfs/dbraw/zinc/39/94/40/556399440.db2.gz SDOJJWYOCLRIRI-XMMPIXPASA-N 1 0 475.585 4.855 40 0 in-man JJABRO C[C@@]1(O)CC[N@H+](CCCc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514288901 560033971 /nfs/dbraw/zinc/03/39/71/560033971.db2.gz CWHUFLSATFZWID-KYPHJKQUSA-N 1 0 452.595 4.816 40 0 biogenic,in-vitro JJABRO C[NH+](C)CCNC(=O)NC[C@H]1CC[C@H]2[C@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1 ZINC000044460257 563172811 /nfs/dbraw/zinc/17/28/11/563172811.db2.gz MARIUIDCPUZLKZ-FUKQBSRTSA-N 1 0 476.543 4.569 40 0 in-vitro JJABRO COc1cc([C@@H]2c3cc4c(cc3O[C@H]([NH2+]CCc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000061887385 563209671 /nfs/dbraw/zinc/20/96/71/563209671.db2.gz OOHSXVUDZOOJQR-LNSFUUPVSA-N 1 0 477.557 4.760 40 0 JJABRO COc1cc([C@@H]2c3cc4c(cc3O[C@H]([NH2+]CCc3ccccc3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000061887387 563209688 /nfs/dbraw/zinc/20/96/88/563209688.db2.gz OOHSXVUDZOOJQR-WDXFSKPBSA-N 1 0 477.557 4.760 40 0 JJABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4ccccc4)o3)cc2)CC1 ZINC000057312927 569596470 /nfs/dbraw/zinc/59/64/70/569596470.db2.gz GHPYSPILYRXGKU-FYWRMAATSA-N 1 0 460.603 4.615 40 0 JJABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937276 569638964 /nfs/dbraw/zinc/63/89/64/569638964.db2.gz NYUGHFWAKWNBSD-AOYPEHQESA-N 1 0 492.668 4.987 40 0 JJABRO CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000095533209 569725501 /nfs/dbraw/zinc/72/55/01/569725501.db2.gz BANVJFJXKBHLQE-XLGZKVCWSA-N 1 0 462.678 4.986 40 0 JJABRO O=C(c1cc(-c2ccn(Cc3ccccc3)n2)n2ccccc12)N1CCC([NH+]2CCCCC2)CC1 ZINC000096154801 569736623 /nfs/dbraw/zinc/73/66/23/569736623.db2.gz RSAQFJGUNKKVCF-UHFFFAOYSA-N 1 0 467.617 4.942 40 0 JJABRO Nc1cc(N)[nH+]c(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)n1 ZINC000097663984 569745714 /nfs/dbraw/zinc/74/57/14/569745714.db2.gz ICQZVIZKOBZAHP-YGLKOBPTSA-N 1 0 470.602 4.556 40 0 JJABRO O=C1C[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000100153683 569754148 /nfs/dbraw/zinc/75/41/48/569754148.db2.gz ITPJVVTUVWFFBB-DEOSSOPVSA-N 1 0 477.967 4.518 40 0 JJABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(Cc2ccc(Br)cc2)CC1 ZINC000038831398 569808623 /nfs/dbraw/zinc/80/86/23/569808623.db2.gz QJRLDLAYOCBUEY-UHFFFAOYSA-N 1 0 484.482 4.963 40 0 JJABRO COc1ccccc1N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)CC1 ZINC000038836159 569808703 /nfs/dbraw/zinc/80/87/03/569808703.db2.gz YMUPRCINDYECEU-LJQANCHMSA-N 1 0 462.421 4.563 40 0 JJABRO O=C([C@@H]1CCC[N@H+](Cc2c(Cl)cccc2Cl)C1)N1CCN(c2ccccc2F)CC1 ZINC000038851338 569808826 /nfs/dbraw/zinc/80/88/26/569808826.db2.gz FHGBODVDOKNTQV-QGZVFWFLSA-N 1 0 450.385 4.693 40 0 JJABRO Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874582 569839663 /nfs/dbraw/zinc/83/96/63/569839663.db2.gz QRFGUDKQPROZNN-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 ZINC000223237031 569904493 /nfs/dbraw/zinc/90/44/93/569904493.db2.gz MBADNRVYEPRAAB-FCHUYYIVSA-N 1 0 484.467 4.559 40 0 JJABRO Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)ccc1Cl ZINC000223239810 569904550 /nfs/dbraw/zinc/90/45/50/569904550.db2.gz ALHFAKAZFYRGJP-XZOQPEGZSA-N 1 0 454.043 4.758 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 ZINC000223286989 569906257 /nfs/dbraw/zinc/90/62/57/569906257.db2.gz WRCNJGFPPQFITF-LEWJYISDSA-N 1 0 489.414 4.777 40 0 JJABRO C[NH+]1CCN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCCC3)cn2)CC1 ZINC000223998905 569929893 /nfs/dbraw/zinc/92/98/93/569929893.db2.gz FIJFGONQCIJPPW-UHFFFAOYSA-N 1 0 458.075 4.675 40 0 JJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224231536 569937329 /nfs/dbraw/zinc/93/73/29/569937329.db2.gz HQTPNTGLVWWTAA-SVBPBHIXSA-N 1 0 489.689 4.708 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)cc1 ZINC000224612620 569950722 /nfs/dbraw/zinc/95/07/22/569950722.db2.gz SDZTZDVIJNCHTG-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO O=C(COc1ccc2ccccc2c1Br)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000224618001 569950995 /nfs/dbraw/zinc/95/09/95/569950995.db2.gz PJIUMKCBVSFCMS-UHFFFAOYSA-N 1 0 453.380 4.893 40 0 JJABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000224786588 569957557 /nfs/dbraw/zinc/95/75/57/569957557.db2.gz QJNOKGGJMGMUJK-UHFFFAOYSA-N 1 0 484.021 4.667 40 0 JJABRO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cc[nH+]cc2)N1CCCNc1ccccc1 ZINC000225037057 569970987 /nfs/dbraw/zinc/97/09/87/569970987.db2.gz XOWMUWPXAFIQHP-JWQCQUIFSA-N 1 0 454.603 4.742 40 0 JJABRO CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1OC ZINC000225179786 569980522 /nfs/dbraw/zinc/98/05/22/569980522.db2.gz KERHBMQXHLNYHE-CLJLJLNGSA-N 1 0 498.612 4.802 40 0 JJABRO Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225565920 570006141 /nfs/dbraw/zinc/00/61/41/570006141.db2.gz QKIIEHFQUXNBFZ-UIOOFZCWSA-N 1 0 482.613 4.577 40 0 JJABRO Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225565976 570006212 /nfs/dbraw/zinc/00/62/12/570006212.db2.gz QKIIEHFQUXNBFZ-IZZNHLLZSA-N 1 0 482.613 4.577 40 0 JJABRO Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)c1 ZINC000225625580 570010594 /nfs/dbraw/zinc/01/05/94/570010594.db2.gz XIMAFXWYJVZGDO-KAYWLYCHSA-N 1 0 496.640 4.885 40 0 JJABRO Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)c1 ZINC000225643032 570011751 /nfs/dbraw/zinc/01/17/51/570011751.db2.gz HLWSKZHGWYOUHW-CLJLJLNGSA-N 1 0 482.613 4.577 40 0 JJABRO Nc1cc(N)[nH+]c(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)n1 ZINC000229864259 570041570 /nfs/dbraw/zinc/04/15/70/570041570.db2.gz YBEVJXKTFPXSJC-BTHUERMHSA-N 1 0 482.660 4.679 40 0 JJABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000253500613 570102360 /nfs/dbraw/zinc/10/23/60/570102360.db2.gz YKUFYAJXDLKIAY-ISKFKSNPSA-N 1 0 464.614 4.556 40 0 JJABRO O=C(c1ccccc1CN1CCOCC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257203001 570108653 /nfs/dbraw/zinc/10/86/53/570108653.db2.gz AOFJDCQBSLLZEK-XMMPIXPASA-N 1 0 462.981 4.607 40 0 JJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409052778 570110443 /nfs/dbraw/zinc/11/04/43/570110443.db2.gz ICTUAWODDNCIOL-FCZGRGIFSA-O 1 0 491.757 4.802 40 0 JJABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409056980 570112217 /nfs/dbraw/zinc/11/22/17/570112217.db2.gz FXLXEVOROJPPCQ-MBVXVFGZSA-O 1 0 487.794 4.971 40 0 JJABRO CC(C)Cc1nc2ccccc2n1CC(=O)N1CCC(c2cc(Nc3ccccn3)n[nH]2)CC1 ZINC000257217023 570113191 /nfs/dbraw/zinc/11/31/91/570113191.db2.gz CXDLZWNRWUWYBP-UHFFFAOYSA-N 1 0 457.582 4.503 40 0 JJABRO O=C(CN1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1nc2ccc(Cl)cc2s1 ZINC000257217039 570113211 /nfs/dbraw/zinc/11/32/11/570113211.db2.gz CXEGFRFHRJPGDE-ZJSXRUAMSA-N 1 0 472.010 4.729 40 0 JJABRO NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCC[N@@H+]2Cc2ccccc2-c2ccccc2F)c1 ZINC000257231278 570117414 /nfs/dbraw/zinc/11/74/14/570117414.db2.gz GGABEGNDINPIFO-VWLOTQADSA-N 1 0 467.548 4.968 40 0 JJABRO COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCC[N@@H+]3CCCC[C@H]3C)CCCO2)cc1 ZINC000257233681 570118096 /nfs/dbraw/zinc/11/80/96/570118096.db2.gz GQFDKSINCHNWFK-NFQMXDRXSA-N 1 0 454.586 4.584 40 0 JJABRO CC(C)CN1C(=O)CCC[C@]12CN(C(=O)c1ccccc1Cn1ccnc1)C[C@H]2c1ccccc1 ZINC000257235138 570118588 /nfs/dbraw/zinc/11/85/88/570118588.db2.gz GWPQBTVNWXLBTL-LITSAYRRSA-N 1 0 470.617 4.578 40 0 JJABRO Cc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409073764 570119209 /nfs/dbraw/zinc/11/92/09/570119209.db2.gz SYRIICGXUCKYCM-AGCKMMHDSA-O 1 0 467.376 4.626 40 0 JJABRO COc1ccccc1-c1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4[N@H+](C)[C@H]3Cc2ccccc2)[nH]n1 ZINC000257237364 570119318 /nfs/dbraw/zinc/11/93/18/570119318.db2.gz HGCWKCPDCQPIIS-SIOLHWFBSA-N 1 0 470.617 4.784 40 0 JJABRO CCOc1ccccc1-c1cc(C(=O)N2[C@@H]3CCC[C@@H]4[NH2+][C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)[nH]n1 ZINC000257239991 570120200 /nfs/dbraw/zinc/12/02/00/570120200.db2.gz HRQNKAUCVUUIGB-KGLNYVEHSA-N 1 0 470.617 4.832 40 0 JJABRO Cc1nccn1Cc1ccccc1C(=O)N1CCC2(C[C@@H](Oc3ccc(Cl)cc3)CO2)CC1 ZINC000257241897 570120623 /nfs/dbraw/zinc/12/06/23/570120623.db2.gz IADKPZHTDYMRGA-HSZRJFAPSA-N 1 0 465.981 4.736 40 0 JJABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2ccc(OCCn3cc(C)cn3)cc2)CC1 ZINC000257259527 570126107 /nfs/dbraw/zinc/12/61/07/570126107.db2.gz KYTOLZTZFLEHKP-UHFFFAOYSA-N 1 0 463.622 4.947 40 0 JJABRO CN1C(=O)CCC[C@]12C[N@H+](Cc1ccccc1OCc1ccccn1)C[C@H]2c1ccc(F)cc1 ZINC000257266631 570128607 /nfs/dbraw/zinc/12/86/07/570128607.db2.gz MDUOABXWSKEDPG-LBNVMWSVSA-N 1 0 459.565 4.780 40 0 JJABRO CO[C@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCCN3CCCC3=O)cc2)CC1 ZINC000257271877 570130158 /nfs/dbraw/zinc/13/01/58/570130158.db2.gz NADWDQLRVJDBOC-MUUNZHRXSA-N 1 0 484.612 4.667 40 0 JJABRO COc1ccc(Oc2cc(C)nc([C@H]3CCN(C(=O)c4ccccc4C[NH+]4CCCC4)C3)n2)cc1 ZINC000257279443 570132587 /nfs/dbraw/zinc/13/25/87/570132587.db2.gz OGRNBKCFZUPTMF-QFIPXVFZSA-N 1 0 472.589 4.811 40 0 JJABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)c4cccs4)C[C@@H]32)cc1OC ZINC000257283959 570133825 /nfs/dbraw/zinc/13/38/25/570133825.db2.gz PAQITLQPYYBNIW-DNVJHFABSA-N 1 0 462.615 4.896 40 0 JJABRO CCN(C(=O)c1ccc(C)c(NCc2ccccn2)c1)[C@@H]1CCOC2(CC[NH+](C(C)C)CC2)C1 ZINC000257288900 570135233 /nfs/dbraw/zinc/13/52/33/570135233.db2.gz PWDKJWNZBSOECJ-RUZDIDTESA-N 1 0 464.654 4.886 40 0 JJABRO C[N@@H+]1CCC[C@](CCCc2cnccn2)(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)C1 ZINC000257290594 570135724 /nfs/dbraw/zinc/13/57/24/570135724.db2.gz QDNLHAYMXLRRIK-LJAQVGFWSA-N 1 0 471.649 4.541 40 0 JJABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC[NH+]3CCC(C)CC3)CCOCC2)cc1 ZINC000257311343 570141898 /nfs/dbraw/zinc/14/18/98/570141898.db2.gz UJADECIZEVNYAV-UHFFFAOYSA-N 1 0 468.613 4.689 40 0 JJABRO COc1ccccc1-c1cccc(C[C@]2(C(=O)NCCC[NH+]3CCC(C)CC3)CCCO2)c1 ZINC000257321814 570144900 /nfs/dbraw/zinc/14/49/00/570144900.db2.gz WDIRFVFMOBSEPD-NDEPHWFRSA-N 1 0 450.623 4.692 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2cccc(Cl)c2)C1 ZINC000257326331 570146348 /nfs/dbraw/zinc/14/63/48/570146348.db2.gz WWVGLJVRXDONOX-JWQCQUIFSA-N 1 0 450.966 4.724 40 0 JJABRO COc1ccc(-c2ccccc2)cc1C[NH+]1CCC(C)(c2nc(C)cc(C(=O)N(C)C)n2)CC1 ZINC000257332820 570148472 /nfs/dbraw/zinc/14/84/72/570148472.db2.gz XYUXJIKZGJABED-UHFFFAOYSA-N 1 0 458.606 4.716 40 0 JJABRO COc1ccccc1-c1cccc(C[C@]2(C(=O)NCC[N@H+](C)C3CCCCC3)CCCO2)c1 ZINC000257337956 570149893 /nfs/dbraw/zinc/14/98/93/570149893.db2.gz YVFOSOHLOPNVAI-NDEPHWFRSA-N 1 0 450.623 4.835 40 0 JJABRO CC1(C(=O)N2CCOC[C@H](Cc3ccc4cnccc4c3)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257344245 570151556 /nfs/dbraw/zinc/15/15/56/570151556.db2.gz ZWGHHOVGBUXMBI-AREMUKBSSA-N 1 0 471.645 4.597 40 0 JJABRO Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)cc1C(F)(F)F ZINC000328978428 570180434 /nfs/dbraw/zinc/18/04/34/570180434.db2.gz FZKSNSFFBJLIEE-UHFFFAOYSA-N 1 0 499.459 4.930 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2ccc(Cl)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329017448 570181762 /nfs/dbraw/zinc/18/17/62/570181762.db2.gz NMDSUKWKZNXPJL-UHFFFAOYSA-N 1 0 486.325 4.910 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2ccc(Cl)cc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329056714 570183278 /nfs/dbraw/zinc/18/32/78/570183278.db2.gz VTUYSINUKUITHD-UHFFFAOYSA-N 1 0 486.325 4.910 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001327074 194087386 /nfs/dbraw/zinc/08/73/86/194087386.db2.gz SLQSRXPDPPZHDJ-JOCHJYFZSA-N 1 0 450.558 4.802 40 0 JJABRO c1cnc2ccc([C@@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000001328021 194088214 /nfs/dbraw/zinc/08/82/14/194088214.db2.gz JILNTKBYIFPPCL-SANMLTNESA-N 1 0 459.642 4.766 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001371592 194105932 /nfs/dbraw/zinc/10/59/32/194105932.db2.gz YRFYGFWBAHDLKJ-HSZRJFAPSA-N 1 0 450.558 4.802 40 0 JJABRO CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000001374656 194108920 /nfs/dbraw/zinc/10/89/20/194108920.db2.gz XEYKFBUZUQCXJY-HSZRJFAPSA-N 1 0 450.587 4.534 40 0 JJABRO CCc1cccc(CC)c1NC(=O)C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 ZINC000001380592 194113218 /nfs/dbraw/zinc/11/32/18/194113218.db2.gz HMVQUNCPBDBOHG-UHFFFAOYSA-N 1 0 459.516 4.851 40 0 JJABRO CC[C@@H](C)N1CN(c2ccccc2)C2(CC[NH+](CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O ZINC000003593341 194340115 /nfs/dbraw/zinc/34/01/15/194340115.db2.gz HAFZPHBBIIOXNG-HSZRJFAPSA-N 1 0 495.639 4.745 40 0 JJABRO COc1cc2c(cc1O)[C@]1(C)C[C@H](C[C@]3(C)CCCC[N@@H+]31)OC(=O)CCc1ccc(O)c-2c1 ZINC000003847184 194364259 /nfs/dbraw/zinc/36/42/59/194364259.db2.gz QRJPDCZEJMMWQW-OALGXETFSA-N 1 0 451.563 4.885 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000006193156 194419736 /nfs/dbraw/zinc/41/97/36/194419736.db2.gz JNXTXTSQKJFBJU-UHFFFAOYSA-N 1 0 456.700 4.886 40 0 JJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]C(C)C)C[C@@H](c3ccc(F)c(F)c3)N21 ZINC000012603266 195048321 /nfs/dbraw/zinc/04/83/21/195048321.db2.gz DZKIIDFQWOFOMO-AGCMCZDNSA-N 1 0 453.533 4.789 40 0 biogenic,in-vitro JJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000012706645 195092919 /nfs/dbraw/zinc/09/29/19/195092919.db2.gz UJLIGPFTXWUZES-UHFFFAOYSA-N 1 0 452.574 4.996 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012707791 195093303 /nfs/dbraw/zinc/09/33/03/195093303.db2.gz DXRCUACZBIIDRR-NRFANRHFSA-N 1 0 468.985 4.709 40 0 JJABRO O=c1[nH]c2cc3c(cc2cc1CNc1ccc(N2CC[NH+](Cc4ccccc4)CC2)cc1)CCC3 ZINC000057718548 195357965 /nfs/dbraw/zinc/35/79/65/195357965.db2.gz CTXWFRGKIBQFEI-UHFFFAOYSA-N 1 0 464.613 4.951 40 0 JJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccc(F)cc4)cc23)cc1 ZINC000057720857 195358275 /nfs/dbraw/zinc/35/82/75/195358275.db2.gz VBMSGVZTYGLUOB-UHFFFAOYSA-N 1 0 454.505 4.818 40 0 JJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4cccs4)cc23)cc1OC ZINC000057721042 195358378 /nfs/dbraw/zinc/35/83/78/195358378.db2.gz JRZCWRRYRYWPFG-UHFFFAOYSA-N 1 0 472.570 4.749 40 0 JJABRO CCCCCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316351 130059203 /nfs/dbraw/zinc/05/92/03/130059203.db2.gz UXAZUQJUCGSBCW-JOWWBILBSA-N 1 0 467.650 4.724 40 0 biogenic,in-vitro JJABRO CCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(OC)c(OC)c1 ZINC000016688074 520591815 /nfs/dbraw/zinc/59/18/15/520591815.db2.gz RWRMPQUONQZXQC-UHFFFAOYSA-N 1 0 473.205 4.960 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078179 520596784 /nfs/dbraw/zinc/59/67/84/520596784.db2.gz GOVQBYXJSGMFCZ-UHFFFAOYSA-N 1 0 496.677 4.785 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078191 520597278 /nfs/dbraw/zinc/59/72/78/520597278.db2.gz UMHKQXJLIOBYBL-UHFFFAOYSA-N 1 0 466.651 4.776 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000006193256 520621854 /nfs/dbraw/zinc/62/18/54/520621854.db2.gz ALGNORNUDIVYFN-UHFFFAOYSA-N 1 0 456.681 4.507 40 0 JJABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000016195821 522455405 /nfs/dbraw/zinc/45/54/05/522455405.db2.gz JKTJTNKZNNLSJO-UHFFFAOYSA-N 1 0 495.428 4.561 40 0 JJABRO C[NH+](C)CCCN(C(=O)C1CCCCC1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1 ZINC000006878620 524053457 /nfs/dbraw/zinc/05/34/57/524053457.db2.gz WEOWXPNATHKQSA-UHFFFAOYSA-N 1 0 463.047 4.843 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2C)cc1 ZINC000044872079 525601521 /nfs/dbraw/zinc/60/15/21/525601521.db2.gz DZDNEDYTFWYORD-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2)cc1 ZINC000044872786 525604410 /nfs/dbraw/zinc/60/44/10/525604410.db2.gz PCTOSPHPBKUWJC-UHFFFAOYSA-N 1 0 498.048 4.975 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)c2)cc1 ZINC000016781334 525611404 /nfs/dbraw/zinc/61/14/04/525611404.db2.gz LTAFKZFSJLYZOJ-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H]([NH2+]CCCc3ccccc3)CO[C@H]12 ZINC000004236491 527251666 /nfs/dbraw/zinc/25/16/66/527251666.db2.gz BFYFZBYYUCRLGI-FICKONGGSA-N 1 0 474.557 4.785 40 0 biogenic,in-vitro JJABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000016401427 527312025 /nfs/dbraw/zinc/31/20/25/527312025.db2.gz VZYBLEYZYNDFKG-UHFFFAOYSA-N 1 0 465.402 4.552 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000005919375 554496202 /nfs/dbraw/zinc/49/62/02/554496202.db2.gz IMZLCWPUHAUGLI-UHFFFAOYSA-N 1 0 464.679 4.754 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078320 554503357 /nfs/dbraw/zinc/50/33/57/554503357.db2.gz VZXHMTUVVIMRSF-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006193333 554517400 /nfs/dbraw/zinc/51/74/00/554517400.db2.gz DFMCPENRPLLNQX-OAQYLSRUSA-N 1 0 464.679 4.924 40 0 JJABRO CC(C)CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1ccc(C[NH+]2CCCCC2)o1 ZINC000006552197 554551217 /nfs/dbraw/zinc/55/12/17/554551217.db2.gz SDEKEKLLLPTMQY-HXUWFJFHSA-N 1 0 457.590 4.598 40 0 JJABRO CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000008970103 554843556 /nfs/dbraw/zinc/84/35/56/554843556.db2.gz KXPQUHHNPNEABT-ZYQDXHPFSA-N 1 0 450.538 4.970 40 0 JJABRO O=C(NCc1ccco1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063227 554880712 /nfs/dbraw/zinc/88/07/12/554880712.db2.gz HQQDBJCPLMMGMK-UHFFFAOYSA-N 1 0 451.954 4.714 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063236 554880958 /nfs/dbraw/zinc/88/09/58/554880958.db2.gz WMJTTWLYWZKHTI-UHFFFAOYSA-N 1 0 484.021 4.992 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063250 554880968 /nfs/dbraw/zinc/88/09/68/554880968.db2.gz BYFDXFYXPIHQKL-UHFFFAOYSA-N 1 0 490.069 4.755 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063346 554881124 /nfs/dbraw/zinc/88/11/24/554881124.db2.gz AVPUUGRJUJWRDX-UHFFFAOYSA-N 1 0 490.069 4.755 40 0 JJABRO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013498478 555421037 /nfs/dbraw/zinc/42/10/37/555421037.db2.gz STQQALNZTGQXJN-VWLOTQADSA-N 1 0 474.609 4.860 40 0 JJABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499327 555430431 /nfs/dbraw/zinc/43/04/31/555430431.db2.gz ILKXFFDDIQXEOY-XMMPIXPASA-N 1 0 460.582 4.750 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500086 555436317 /nfs/dbraw/zinc/43/63/17/555436317.db2.gz LVAFIIPZXZDWJY-DQEYMECFSA-N 1 0 492.668 4.987 40 0 JJABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500123 555436729 /nfs/dbraw/zinc/43/67/29/555436729.db2.gz JIYSWNSIUPXFNL-BJKOFHAPSA-N 1 0 478.641 4.678 40 0 JJABRO CCC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500193 555437673 /nfs/dbraw/zinc/43/76/73/555437673.db2.gz PEMVRRGHPREMMR-OAQYLSRUSA-N 1 0 480.613 4.674 40 0 JJABRO O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000013670347 555561019 /nfs/dbraw/zinc/56/10/19/555561019.db2.gz ZOQPYGXOFYEHRQ-UHFFFAOYSA-N 1 0 498.476 4.571 40 0 JJABRO CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)cc1 ZINC000010315150 555681954 /nfs/dbraw/zinc/68/19/54/555681954.db2.gz XVUHZHSNCCJGAC-UHFFFAOYSA-N 1 0 479.602 4.734 40 0 JJABRO CCC[NH+]1CCC(CN2C(=S)N(c3ccc(C)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020595073 555838677 /nfs/dbraw/zinc/83/86/77/555838677.db2.gz WXWRNDRUOVWFTJ-DEOSSOPVSA-N 1 0 496.652 4.587 40 0 JJABRO Clc1ccccc1COc1ccccc1C[NH2+]CCSc1nnnn1-c1ccccc1 ZINC000022107736 555874386 /nfs/dbraw/zinc/87/43/86/555874386.db2.gz SWKAMEWPQTWGIQ-UHFFFAOYSA-N 1 0 451.983 4.777 40 0 JJABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1 ZINC000022108786 555875646 /nfs/dbraw/zinc/87/56/46/555875646.db2.gz GQSFFLGSPGCTSH-UHFFFAOYSA-N 1 0 461.591 4.522 40 0 JJABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1)c1cc(Br)ccc1Cl ZINC000022534605 555933027 /nfs/dbraw/zinc/93/30/27/555933027.db2.gz BAMLUIRBSOJWAL-UHFFFAOYSA-N 1 0 452.805 4.825 40 0 JJABRO O[C@@H](COc1ccc2cc(Br)ccc2c1)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000026571209 556257013 /nfs/dbraw/zinc/25/70/13/556257013.db2.gz ZXQFMGJQJBZVFR-JOCHJYFZSA-N 1 0 475.814 4.818 40 0 JJABRO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064254 556261858 /nfs/dbraw/zinc/26/18/58/556261858.db2.gz WXBSXDNNHKAUPY-DEOSSOPVSA-N 1 0 464.614 4.924 40 0 JJABRO COc1ccc(OC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(C)(C)C)c1 ZINC000026780797 556262537 /nfs/dbraw/zinc/26/25/37/556262537.db2.gz ANCGNJGHNYLHEC-HXUWFJFHSA-N 1 0 466.544 4.573 40 0 JJABRO COc1ccc(CN(CC[NH+](C)C)C(=O)c2cc3sccc3n2Cc2ccccc2)cc1OC ZINC000013083075 556278674 /nfs/dbraw/zinc/27/86/74/556278674.db2.gz XFYNKRNRVNVFAD-UHFFFAOYSA-N 1 0 477.630 4.972 40 0 JJABRO CC(=O)N1CC[NH+](C[C@@H]2C=C(C)[C@H](Cc3nnc(Cc4c[nH]c5ccccc45)o3)C[C@H]2C(C)C)CC1 ZINC000030882973 556386652 /nfs/dbraw/zinc/38/66/52/556386652.db2.gz LHOYNNBRKQXEGO-GVUKDKGQSA-N 1 0 489.664 4.703 40 0 biogenic,in-vitro JJABRO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937052 569638495 /nfs/dbraw/zinc/63/84/95/569638495.db2.gz BPNRXOXVHNOBGE-RDGATRHJSA-N 1 0 478.641 4.596 40 0 JJABRO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000033937381 569639098 /nfs/dbraw/zinc/63/90/98/569639098.db2.gz NZJUJTGIPKBIGP-DNQXCXABSA-N 1 0 478.641 4.596 40 0 JJABRO COC(=O)c1cc(NC(=S)N2CCCC3=C[C@H]4C[C@H](C[N@@H+]5CCCC[C@H]45)[C@@H]32)ccc1Cl ZINC000034262438 569639967 /nfs/dbraw/zinc/63/99/67/569639967.db2.gz NCCRPPKOEOFVOW-LFWOZUSOSA-N 1 0 460.043 4.718 40 0 JJABRO C[NH+]1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2O)CC1 ZINC000077286392 569705490 /nfs/dbraw/zinc/70/54/90/569705490.db2.gz XFRILWHQVZXWIN-UHFFFAOYSA-N 1 0 461.335 4.701 40 0 in-vitro JJABRO CCOC(=O)c1cnc2c(C)cc(Br)cc2c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000095095273 569721641 /nfs/dbraw/zinc/72/16/41/569721641.db2.gz AMLVFUIBAVVQCY-UHFFFAOYSA-N 1 0 468.395 4.805 40 0 JJABRO O=S(=O)(Cc1ccccc1)N1CC[C@@]2(CC[N@H+](CC(c3ccccc3)c3ccccc3)C2)C1 ZINC000096071131 569732587 /nfs/dbraw/zinc/73/25/87/569732587.db2.gz SZIWUJYUCMJLPF-MUUNZHRXSA-N 1 0 460.643 4.746 40 0 JJABRO COc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCC([NH+](C)C)CC5)cc43)cs2)cc1 ZINC000096154441 569736493 /nfs/dbraw/zinc/73/64/93/569736493.db2.gz XLZSEFJWFJKNPQ-UHFFFAOYSA-N 1 0 462.575 4.793 40 0 JJABRO CCN(CC[NH+](C)C)C(=O)c1cnc(-c2noc3cc(-c4ccc(OC)cc4)ccc32)s1 ZINC000096154650 569736658 /nfs/dbraw/zinc/73/66/58/569736658.db2.gz IPOJYBNRZYJPJM-UHFFFAOYSA-N 1 0 450.564 4.651 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)c(C)c1 ZINC000039747340 569811229 /nfs/dbraw/zinc/81/12/29/569811229.db2.gz QVAPDEJTTAFKLZ-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)cc1C ZINC000039761222 569811622 /nfs/dbraw/zinc/81/16/22/569811622.db2.gz GHYKXFIEXQUPAL-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039772207 569811823 /nfs/dbraw/zinc/81/18/23/569811823.db2.gz KYZCWOMTAUCBRY-UHFFFAOYSA-N 1 0 462.981 4.516 40 0 JJABRO Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3ccc(OCC[NH+](C)C)cc3)cc2c1 ZINC000205627175 569874036 /nfs/dbraw/zinc/87/40/36/569874036.db2.gz SUJXUSQTQOPDCL-UHFFFAOYSA-N 1 0 483.612 4.662 40 0 JJABRO Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)ccc1Cl ZINC000223239748 569904546 /nfs/dbraw/zinc/90/45/46/569904546.db2.gz ALHFAKAZFYRGJP-PKTZIBPZSA-N 1 0 454.043 4.758 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 ZINC000223240322 569904628 /nfs/dbraw/zinc/90/46/28/569904628.db2.gz JKLLRVZDTXIELC-IZZNHLLZSA-N 1 0 455.631 4.950 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223283725 569906095 /nfs/dbraw/zinc/90/60/95/569906095.db2.gz LGSNVOIYYCCRPI-LEWJYISDSA-N 1 0 471.424 4.638 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 ZINC000223286385 569906178 /nfs/dbraw/zinc/90/61/78/569906178.db2.gz VCSMIMFPTFRFAL-SFTDATJTSA-N 1 0 489.414 4.777 40 0 JJABRO Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)c(Br)c1 ZINC000223286741 569906247 /nfs/dbraw/zinc/90/62/47/569906247.db2.gz HOBKYQIBWORPCX-FCHUYYIVSA-N 1 0 485.451 4.947 40 0 JJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1CCC[NH+]1CCOCC1 ZINC000224429024 569944272 /nfs/dbraw/zinc/94/42/72/569944272.db2.gz IQPVNCPTUGAJCN-CLJLJLNGSA-N 1 0 493.652 4.538 40 0 JJABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)cc2)cc1 ZINC000224659578 569952533 /nfs/dbraw/zinc/95/25/33/569952533.db2.gz CTRMJIWGHAKEGT-UHFFFAOYSA-N 1 0 491.657 4.736 40 0 JJABRO O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000224743412 569955638 /nfs/dbraw/zinc/95/56/38/569955638.db2.gz IHNYFSJZRIDHIB-UHFFFAOYSA-N 1 0 497.683 4.904 40 0 JJABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2)cc1 ZINC000224819633 569959097 /nfs/dbraw/zinc/95/90/97/569959097.db2.gz VMKIBLKSCQECCY-UHFFFAOYSA-N 1 0 491.657 4.736 40 0 JJABRO Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1 ZINC000224820265 569959148 /nfs/dbraw/zinc/95/91/48/569959148.db2.gz YMLOBHXJHYYRPY-UHFFFAOYSA-N 1 0 491.657 4.736 40 0 JJABRO O=C(COc1ccc(Br)cc1Cl)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224831311 569959486 /nfs/dbraw/zinc/95/94/86/569959486.db2.gz KOXQWNYJNCPJHS-UHFFFAOYSA-N 1 0 451.792 4.784 40 0 JJABRO CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1OC ZINC000225179706 569980565 /nfs/dbraw/zinc/98/05/65/569980565.db2.gz KERHBMQXHLNYHE-FTJBHMTQSA-N 1 0 498.612 4.802 40 0 JJABRO CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1 ZINC000225543636 570004222 /nfs/dbraw/zinc/00/42/22/570004222.db2.gz FZWVLLGYAKERQX-SVBPBHIXSA-N 1 0 496.640 4.831 40 0 JJABRO Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)c1 ZINC000225625520 570010516 /nfs/dbraw/zinc/01/05/16/570010516.db2.gz XIMAFXWYJVZGDO-SVBPBHIXSA-N 1 0 496.640 4.885 40 0 JJABRO Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1 ZINC000225681516 570014338 /nfs/dbraw/zinc/01/43/38/570014338.db2.gz BDGLMLLLFAWKMO-FTJBHMTQSA-N 1 0 482.613 4.577 40 0 JJABRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000226069930 570035556 /nfs/dbraw/zinc/03/55/56/570035556.db2.gz RSFFWTLGRMOWDD-MHZLTWQESA-N 1 0 482.709 4.975 40 0 JJABRO O=C(c1ccccc1CN1CCOCC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257203000 570108615 /nfs/dbraw/zinc/10/86/15/570108615.db2.gz AOFJDCQBSLLZEK-DEOSSOPVSA-N 1 0 462.981 4.607 40 0 JJABRO COC1(COc2cccc(Cl)c2)CC[NH+](Cc2cccc(OCCn3ccnc3)c2)CC1 ZINC000257204614 570109288 /nfs/dbraw/zinc/10/92/88/570109288.db2.gz AVNFGWOTBRMBKB-UHFFFAOYSA-N 1 0 455.986 4.676 40 0 JJABRO Cc1nc(-c2ccccn2)sc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH2+][C@@H]2Cc1ccccc1 ZINC000257205568 570109436 /nfs/dbraw/zinc/10/94/36/570109436.db2.gz AZRBQGUGMXQDLG-FZXMMJFKSA-N 1 0 458.631 4.870 40 0 JJABRO COc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccccc2C[NH+]2CCCC2)C1 ZINC000257209216 570110662 /nfs/dbraw/zinc/11/06/62/570110662.db2.gz BPLDQGSJVFJPQB-JOCHJYFZSA-N 1 0 472.589 4.893 40 0 JJABRO COc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccccc2C[NH+]2CCCC2)C1 ZINC000257209217 570110680 /nfs/dbraw/zinc/11/06/80/570110680.db2.gz BPLDQGSJVFJPQB-QFIPXVFZSA-N 1 0 472.589 4.893 40 0 JJABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409056984 570112188 /nfs/dbraw/zinc/11/21/88/570112188.db2.gz FXLXEVOROJPPCQ-NLQUBQHVSA-O 1 0 487.794 4.971 40 0 JJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCC2(C[C@@H](Oc3ccc(F)cc3)CO2)CC1 ZINC000257214475 570112512 /nfs/dbraw/zinc/11/25/12/570112512.db2.gz CMCVUENOXHLNMV-XMMPIXPASA-N 1 0 452.570 4.654 40 0 JJABRO COc1ccccc1-c1ccccc1C[NH+]1CCC(C)(c2nc(C)cc(C(=O)N(C)C)n2)CC1 ZINC000257217078 570113238 /nfs/dbraw/zinc/11/32/38/570113238.db2.gz CXHNCZPMZSHYLC-UHFFFAOYSA-N 1 0 458.606 4.716 40 0 JJABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409059615 570113391 /nfs/dbraw/zinc/11/33/91/570113391.db2.gz RDPXOMSCKQQGQH-ATQAMDNPSA-O 1 0 460.985 4.788 40 0 JJABRO O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@H](c2nccnc2Oc2ccc(F)cc2)C1 ZINC000257220328 570114191 /nfs/dbraw/zinc/11/41/91/570114191.db2.gz DKJYOABJJNVYGK-HXUWFJFHSA-N 1 0 457.509 4.673 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409061194 570114355 /nfs/dbraw/zinc/11/43/55/570114355.db2.gz BUQYSTBVLJUVCE-UIOOFZCWSA-O 1 0 490.027 4.511 40 0 JJABRO Cc1nc(C(=O)N2CCC[C@@H](Cc3cccc4cnccc43)CC2)cc(C2(C)CC[NH+](C)CC2)n1 ZINC000257223067 570114974 /nfs/dbraw/zinc/11/49/74/570114974.db2.gz DVTQRQVFKWJYPU-JOCHJYFZSA-N 1 0 471.649 4.802 40 0 JJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 ZINC000257222991 570115039 /nfs/dbraw/zinc/11/50/39/570115039.db2.gz DVKHSFQBBZAERJ-BVAGGSTKSA-N 1 0 454.998 4.779 40 0 JJABRO Cc1ccc(Oc2cccc([C@H]3CN(C(=O)c4cccc(Cn5ccnc5)c4)CCO3)n2)cc1 ZINC000257223577 570115158 /nfs/dbraw/zinc/11/51/58/570115158.db2.gz DXZHEJBOYICTPL-RUZDIDTESA-N 1 0 454.530 4.641 40 0 JJABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409062720 570115210 /nfs/dbraw/zinc/11/52/10/570115210.db2.gz ZRXCYWZIFSUJPH-NLQUBQHVSA-O 1 0 487.794 4.971 40 0 JJABRO Cc1noc(C)c1COc1ccc(C[N@H+](C)C[C@@H](O)Cn2c3ccccc3nc2C(F)(F)F)cc1 ZINC000257226045 570116005 /nfs/dbraw/zinc/11/60/05/570116005.db2.gz FIXGERZGUYYKJN-LJQANCHMSA-N 1 0 488.510 4.732 40 0 JJABRO COc1ccccc1OCC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1cccc(F)c1F)C[N@@H+]2Cc1ccccc1 ZINC000257226595 570116177 /nfs/dbraw/zinc/11/61/77/570116177.db2.gz FLHJQDJJWPCJBF-LSQMVHIFSA-N 1 0 492.566 4.869 40 0 JJABRO CCN(CC)CC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CC(=O)N2Cc1ccc(F)cc1 ZINC000257227832 570116474 /nfs/dbraw/zinc/11/64/74/570116474.db2.gz FRDDEIVTMURHEE-ASUDMDKOSA-N 1 0 451.630 4.811 40 0 JJABRO CO[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2cccc(OCCCn3ccnc3)c2)CC1 ZINC000257236263 570119010 /nfs/dbraw/zinc/11/90/10/570119010.db2.gz HBJQLGFIUMEFFO-MHZLTWQESA-N 1 0 467.585 4.941 40 0 JJABRO COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCC[NH+]3CCC(C)CC3)CCCO2)cc1 ZINC000257240391 570120393 /nfs/dbraw/zinc/12/03/93/570120393.db2.gz HTEZQVXUZILJQR-NDEPHWFRSA-N 1 0 468.613 4.831 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2cccc(Br)c2)C1 ZINC000257253310 570124241 /nfs/dbraw/zinc/12/42/41/570124241.db2.gz JYJSJZQRQLUZRL-JWQCQUIFSA-N 1 0 495.417 4.833 40 0 JJABRO Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)c2ccccc2C[NH+]2CCCC2)c1 ZINC000257257241 570125433 /nfs/dbraw/zinc/12/54/33/570125433.db2.gz KORUIMQOHOCQJM-RRPNLBNLSA-N 1 0 459.634 4.777 40 0 JJABRO CC(C)C[C@]1(O)CCN(CC(=O)Nc2cccc3c2CCCC3)C[C@@H]1Oc1ccc(F)cc1 ZINC000257277979 570132050 /nfs/dbraw/zinc/13/20/50/570132050.db2.gz OAGDWVMSHAMOLP-AHKZPQOWSA-N 1 0 454.586 4.574 40 0 JJABRO CN(C)CC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)CC(=O)N2CCc1ccccc1 ZINC000257279095 570132455 /nfs/dbraw/zinc/13/24/55/570132455.db2.gz OEZYGEQJKDFIJV-RAKSCHNQSA-N 1 0 454.058 4.587 40 0 JJABRO CCNc1nc(C)c(C(=O)N2[C@@H]3CCCC[C@@H]4[N@H+](C)[C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)s1 ZINC000257279526 570132589 /nfs/dbraw/zinc/13/25/89/570132589.db2.gz OHAFBZLUUWXYRU-NNIVGBBESA-N 1 0 452.668 4.972 40 0 JJABRO Cc1ccn(CCCOc2ccc(C[NH+]3CCC(O)(COc4ccc(C)cc4C)CC3)cc2)n1 ZINC000257289135 570135265 /nfs/dbraw/zinc/13/52/65/570135265.db2.gz PXCUWFAWOONTPT-UHFFFAOYSA-N 1 0 463.622 4.683 40 0 JJABRO CC1(C(=O)N2CCOC[C@@H](Cc3cccc4cnccc43)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257293900 570136665 /nfs/dbraw/zinc/13/66/65/570136665.db2.gz QRQOVSQGOGFDDZ-DEOSSOPVSA-N 1 0 457.618 4.555 40 0 JJABRO Cc1ccsc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 ZINC000257303214 570139367 /nfs/dbraw/zinc/13/93/67/570139367.db2.gz SGFSPUCNTCNOBZ-XMMPIXPASA-N 1 0 463.043 4.763 40 0 JJABRO O=C1C[C@H](c2ccccc2)[C@@H]2[C@@H](CCC[C@@H]2[NH2+]CCCn2ccnc2)N1Cc1ccc(F)cc1 ZINC000257318868 570144083 /nfs/dbraw/zinc/14/40/83/570144083.db2.gz VPSJESVVJHXRKB-ASUDMDKOSA-N 1 0 460.597 4.756 40 0 JJABRO CCOc1ccc(-c2cc(C(=O)N3[C@@H]4CCC[C@@H]5[NH2+][C@@H](C[C@@]54C)[C@@H]3Cc3ccccc3)[nH]n2)cc1 ZINC000257325000 570145908 /nfs/dbraw/zinc/14/59/08/570145908.db2.gz WRAOIJITQJFNNZ-AFBVCZJXSA-N 1 0 470.617 4.832 40 0 JJABRO Cc1sc(NC(=O)CN2CC[C@]3(CCCO3)[C@@H](OCc3ccccc3)C2)nc1-c1ccccc1 ZINC000257326907 570146505 /nfs/dbraw/zinc/14/65/05/570146505.db2.gz WZBSEXCBZNQHBK-WNCULLNHSA-N 1 0 477.630 4.897 40 0 JJABRO CC1(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257326891 570146566 /nfs/dbraw/zinc/14/65/66/570146566.db2.gz WZAMWHRHQVIDMO-RUZDIDTESA-N 1 0 471.645 4.597 40 0 JJABRO CC(=O)N1CCN(CC(=O)N(c2ccccc2)c2ccccc2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257329963 570147507 /nfs/dbraw/zinc/14/75/07/570147507.db2.gz XMFGKKFTGKFXDB-VWLOTQADSA-N 1 0 492.623 4.923 40 0 JJABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@@H+]4CCCC[C@H]4C)cc3)CCOCC2)cc1 ZINC000260812285 570159017 /nfs/dbraw/zinc/15/90/17/570159017.db2.gz ABYGGXYNGIWOBA-OAQYLSRUSA-N 1 0 452.595 4.635 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2ccc(OC(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329014013 570181695 /nfs/dbraw/zinc/18/16/95/570181695.db2.gz MTPDMCUIXHAKLO-UHFFFAOYSA-N 1 0 483.441 5.361 40 0 JJABRO Cc1cc(C)c(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)c(C)c1 ZINC000329043779 570182902 /nfs/dbraw/zinc/18/29/02/570182902.db2.gz SUVNIWRGXDELFB-UHFFFAOYSA-N 1 0 473.543 4.918 40 0 JJABRO Cc1cccc(Cl)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000329069758 570183913 /nfs/dbraw/zinc/18/39/13/570183913.db2.gz ZAOXADNGOQXLCO-UHFFFAOYSA-N 1 0 465.907 4.565 40 0 JJABRO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001325219 194086453 /nfs/dbraw/zinc/08/64/53/194086453.db2.gz AFNJBWLEGFVYDE-HSZRJFAPSA-N 1 0 492.624 4.687 40 0 JJABRO c1cnc2ccc([C@H](c3nnnn3C3CCCCC3)N3CC[NH+](C4CCCCC4)CC3)cc2c1 ZINC000001328025 194088206 /nfs/dbraw/zinc/08/82/06/194088206.db2.gz JILNTKBYIFPPCL-AREMUKBSSA-N 1 0 459.642 4.766 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078291 194411981 /nfs/dbraw/zinc/41/19/81/194411981.db2.gz QQXPTTOBKFOCRP-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078325 194411905 /nfs/dbraw/zinc/41/19/05/194411905.db2.gz PTJAFFBWWNFTKG-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012709779 195094449 /nfs/dbraw/zinc/09/44/49/195094449.db2.gz XBULZXLNTMMXMW-IBGZPJMESA-N 1 0 499.011 4.717 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=O)Nc3ccccc3)cc2c1 ZINC000012708348 195093558 /nfs/dbraw/zinc/09/35/58/195093558.db2.gz FFTNGSSLPBHTTE-UHFFFAOYSA-N 1 0 450.583 4.693 40 0 JJABRO O=c1[nH]c2c(cc1C[NH2+]Cc1ccc3c(c1)OCO3)c(-c1cccc(F)c1)nn2-c1ccccc1 ZINC000057721091 195358254 /nfs/dbraw/zinc/35/82/54/195358254.db2.gz JSISWOLXQRPNNW-UHFFFAOYSA-N 1 0 468.488 4.538 40 0 JJABRO O=c1[nH]c2c(cc1C[NH2+]Cc1ccc3c(c1)OCO3)c(-c1ccc(F)cc1)nn2-c1ccccc1 ZINC000057720938 195358344 /nfs/dbraw/zinc/35/83/44/195358344.db2.gz DIICKJQAJIAHJX-UHFFFAOYSA-N 1 0 468.488 4.538 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000006162581 520593611 /nfs/dbraw/zinc/59/36/11/520593611.db2.gz VTEXLBMVTSUQLK-UHFFFAOYSA-N 1 0 478.706 4.796 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(C)c1 ZINC000006078203 520596058 /nfs/dbraw/zinc/59/60/58/520596058.db2.gz ULJMWHQLFHSUBE-UHFFFAOYSA-N 1 0 494.661 4.539 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000006193121 520620933 /nfs/dbraw/zinc/62/09/33/520620933.db2.gz RFPIXRCBDJEVDR-UHFFFAOYSA-N 1 0 456.700 4.886 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000006193212 520621462 /nfs/dbraw/zinc/62/14/62/520621462.db2.gz GCZCISDQEFKHKI-UHFFFAOYSA-N 1 0 464.679 4.754 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078275 520644070 /nfs/dbraw/zinc/64/40/70/520644070.db2.gz YDGFTZGDSCZFCX-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006193482 520646190 /nfs/dbraw/zinc/64/61/90/520646190.db2.gz AOTYJAKWKIOSEZ-FQEVSTJZSA-N 1 0 450.652 4.616 40 0 JJABRO CCc1ccccc1NC(=S)N(CC[NH+](CC)CC)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000006135471 521907897 /nfs/dbraw/zinc/90/78/97/521907897.db2.gz SULAEWFICSWFDP-UHFFFAOYSA-N 1 0 466.651 4.640 40 0 JJABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1c(Cl)cccc1Cl ZINC000016196265 522456795 /nfs/dbraw/zinc/45/67/95/522456795.db2.gz DCQKVEHRZKJBDC-UHFFFAOYSA-N 1 0 495.428 4.561 40 0 JJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]Cc3cccnc3)C[C@@H](c3ccc(F)cc3)N21 ZINC000020504067 523807300 /nfs/dbraw/zinc/80/73/00/523807300.db2.gz FAQYKNBDUMGZAP-DXXVALNZSA-N 1 0 484.575 4.836 40 0 biogenic,in-vitro JJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)NCc3ccccc3)cc2c1 ZINC000006197695 524057872 /nfs/dbraw/zinc/05/78/72/524057872.db2.gz DSNUYBVISHIAKG-UHFFFAOYSA-N 1 0 464.679 4.699 40 0 JJABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)C1 ZINC000020489142 524092747 /nfs/dbraw/zinc/09/27/47/524092747.db2.gz JNOPFPDIJIYVRL-NRFANRHFSA-N 1 0 469.651 4.736 40 0 JJABRO Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000022746866 524441661 /nfs/dbraw/zinc/44/16/61/524441661.db2.gz FLVQLUOYIIGDOP-UHFFFAOYSA-N 1 0 488.657 4.518 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c2)cc1 ZINC000044948988 525602090 /nfs/dbraw/zinc/60/20/90/525602090.db2.gz GPDCZHHVRBDUSP-RTBURBONSA-N 1 0 478.058 4.547 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c2)cc1 ZINC000044948980 525604221 /nfs/dbraw/zinc/60/42/21/525604221.db2.gz GPDCZHHVRBDUSP-KDURUIRLSA-N 1 0 478.058 4.547 40 0 JJABRO Cc1cc2c(cc1C[N@@H+]1CCCC[C@@H]1C[C@H](NC(=O)CC(C)(C)C)c1ccccn1)n(C)c(=O)n2C ZINC000072341334 525605732 /nfs/dbraw/zinc/60/57/32/525605732.db2.gz WCFJJQUTKUHDBS-VWNXMTODSA-N 1 0 491.680 4.619 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3cccc(C)c3)cc2c1 ZINC000000928152 553865497 /nfs/dbraw/zinc/86/54/97/553865497.db2.gz JGSMTSPSSYCHHP-UHFFFAOYSA-N 1 0 464.635 4.530 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000000928147 553865531 /nfs/dbraw/zinc/86/55/31/553865531.db2.gz BLKQMAKAYVQWFQ-UHFFFAOYSA-N 1 0 485.053 4.875 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078284 554503140 /nfs/dbraw/zinc/50/31/40/554503140.db2.gz NBTNXMIITDVZCB-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C[NH+]2CCCCC2)cc1 ZINC000006297137 554528835 /nfs/dbraw/zinc/52/88/35/554528835.db2.gz UYUMOYMIJUZUPY-UHFFFAOYSA-N 1 0 462.413 4.570 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000008829222 554719640 /nfs/dbraw/zinc/71/96/40/554719640.db2.gz HAMZZMBVWRGPBJ-JOCHJYFZSA-N 1 0 464.635 4.528 40 0 JJABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 ZINC000008831740 554723572 /nfs/dbraw/zinc/72/35/72/554723572.db2.gz GNVNHGTXBXTHCI-UHFFFAOYSA-N 1 0 469.010 4.869 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)cc1 ZINC000009062947 554880402 /nfs/dbraw/zinc/88/04/02/554880402.db2.gz YKYXWXNLWNRLBI-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4cccc(C)c4)CC3)cc2)cc1 ZINC000009063059 554880731 /nfs/dbraw/zinc/88/07/31/554880731.db2.gz BTNKRTKKGPQMHF-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO O=C(Nc1ccc(I)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063384 554881025 /nfs/dbraw/zinc/88/10/25/554881025.db2.gz VYBBESOPKQZBPY-UHFFFAOYSA-N 1 0 454.739 4.795 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](CC)c3nnnn3C(C)(C)C)C3CCCCC3)cc2c1 ZINC000013494594 555405419 /nfs/dbraw/zinc/40/54/19/555405419.db2.gz ZBOPPWUNNDLRNI-QHCPKHFHSA-N 1 0 466.630 4.954 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494803 555406353 /nfs/dbraw/zinc/40/63/53/555406353.db2.gz TXHYGRIWUUQFLD-AREMUKBSSA-N 1 0 482.588 4.926 40 0 JJABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499049 555427558 /nfs/dbraw/zinc/42/75/58/555427558.db2.gz YUGXOPUKUJDEAS-OZXSUGGESA-N 1 0 492.668 4.842 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013500670 555442608 /nfs/dbraw/zinc/44/26/08/555442608.db2.gz GKBOAKUEGFSWAV-VWLOTQADSA-N 1 0 490.608 4.697 40 0 JJABRO COc1ccc(C[NH2+]Cc2cc3c(-c4ccc(C)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1 ZINC000013564696 555499448 /nfs/dbraw/zinc/49/94/48/555499448.db2.gz GCKHTCVRSPZQHP-UHFFFAOYSA-N 1 0 450.542 4.988 40 0 JJABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)cc1 ZINC000019931960 555549341 /nfs/dbraw/zinc/54/93/41/555549341.db2.gz ZJKSHJNWUJRVIU-UHFFFAOYSA-N 1 0 493.629 4.980 40 0 JJABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 ZINC000020042142 555614433 /nfs/dbraw/zinc/61/44/33/555614433.db2.gz RJZTVMSJTIAUBP-FQEVSTJZSA-N 1 0 478.058 4.834 40 0 JJABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)cc2)C1 ZINC000020047700 555617928 /nfs/dbraw/zinc/61/79/28/555617928.db2.gz MARSAWMEJYEHLN-FQEVSTJZSA-N 1 0 463.603 4.972 40 0 JJABRO O=C(Nc1ccc(I)cc1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000020241764 555737288 /nfs/dbraw/zinc/73/72/88/555737288.db2.gz LEAMXQZTPZAFDG-UHFFFAOYSA-N 1 0 497.380 4.866 40 0 JJABRO COc1ccc([C@@]2(c3ccccc3)NC(=O)N(CCC[NH+]3CCC(c4ccccc4)CC3)C2=O)cc1 ZINC000011682492 555799132 /nfs/dbraw/zinc/79/91/32/555799132.db2.gz QAKVGHCHHKKDBQ-SSEXGKCCSA-N 1 0 483.612 4.760 40 0 in-man JJABRO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](CCOc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)C1 ZINC000011866408 555842132 /nfs/dbraw/zinc/84/21/32/555842132.db2.gz AWYIGLQVLDWNAP-AZUAARDMSA-N 1 0 488.971 4.773 40 0 JJABRO COc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl ZINC000022074032 555870634 /nfs/dbraw/zinc/87/06/34/555870634.db2.gz LMXLCMIUWJWYGJ-UHFFFAOYSA-N 1 0 483.834 4.502 40 0 JJABRO Clc1ccccc1COc1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000022107754 555874380 /nfs/dbraw/zinc/87/43/80/555874380.db2.gz XCPALBNJWZIIKI-UHFFFAOYSA-N 1 0 451.983 4.777 40 0 JJABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1cccs1 ZINC000022108370 555875228 /nfs/dbraw/zinc/87/52/28/555875228.db2.gz JYBLIHMNYBBZJG-UHFFFAOYSA-N 1 0 467.620 4.583 40 0 JJABRO Cc1cc(Cl)ccc1OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026781403 556262377 /nfs/dbraw/zinc/26/23/77/556262377.db2.gz DJOMZEVTKDNUNW-VWLOTQADSA-N 1 0 451.010 4.795 40 0 JJABRO Cc1ccc(OC[C@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(C)(C)C)c1 ZINC000026780801 556262419 /nfs/dbraw/zinc/26/24/19/556262419.db2.gz UUTRQJFXIJFZDX-OAQYLSRUSA-N 1 0 450.545 4.873 40 0 JJABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)CC2)c1 ZINC000018005070 556275421 /nfs/dbraw/zinc/27/54/21/556275421.db2.gz YPDWARHKVDODQQ-UHFFFAOYSA-N 1 0 481.593 4.786 40 0 JJABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000252257168 560040764 /nfs/dbraw/zinc/04/07/64/560040764.db2.gz NCALAYAMQHIWMN-PWAGRJGVSA-N 1 0 464.606 4.799 40 0 biogenic,in-vitro JJABRO COc1cc2c(cc1OCC1CC[NH2+]CC1)ncnc2Nc1ccc(Br)cc1F ZINC000008582008 569592006 /nfs/dbraw/zinc/59/20/06/569592006.db2.gz HTCPERSEGREUFC-UHFFFAOYSA-N 1 0 461.335 4.662 40 0 world JJABRO COc1cc([C@H]2c3cc4c(cc3O[C@H]([NH2+]CCc3ccccc3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000061887389 569609302 /nfs/dbraw/zinc/60/93/02/569609302.db2.gz OOHSXVUDZOOJQR-ISHFZTIBSA-N 1 0 477.557 4.760 40 0 JJABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000033937298 569638788 /nfs/dbraw/zinc/63/87/88/569638788.db2.gz JAXYRMNIPTUFFH-DNQXCXABSA-N 1 0 478.641 4.596 40 0 JJABRO C[C@@H]1C[C@@H](OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000035031527 569673926 /nfs/dbraw/zinc/67/39/26/569673926.db2.gz JPFWSRHZVJYIOU-XSBVVTFOSA-N 1 0 450.667 4.986 40 0 JJABRO C[NH+](C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1 ZINC000087723492 569717977 /nfs/dbraw/zinc/71/79/77/569717977.db2.gz RADRIIWGHYFWPP-WEVVVXLNSA-N 1 0 493.571 4.591 40 0 JJABRO O=C(c1cc(-c2csc(-c3cnccn3)n2)n2ccccc12)N1CCC([NH+]2CCCCC2)CC1 ZINC000096154860 569736615 /nfs/dbraw/zinc/73/66/15/569736615.db2.gz MNDFXHJLCHMZGE-UHFFFAOYSA-N 1 0 472.618 4.610 40 0 JJABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(Cc2ccc(Br)cc2)CC1 ZINC000038831388 569808606 /nfs/dbraw/zinc/80/86/06/569808606.db2.gz DBXGZWRYKGQGJF-UHFFFAOYSA-N 1 0 470.455 4.573 40 0 JJABRO O=C([C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2Cl)C1)N1CCN(c2ccccc2F)CC1 ZINC000038851330 569808906 /nfs/dbraw/zinc/80/89/06/569808906.db2.gz UAZDTWMVCDQGBU-GOSISDBHSA-N 1 0 450.385 4.693 40 0 JJABRO O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039747780 569811233 /nfs/dbraw/zinc/81/12/33/569811233.db2.gz BIWDGAQEBAJWEG-UHFFFAOYSA-N 1 0 462.981 4.516 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1 ZINC000039752945 569811348 /nfs/dbraw/zinc/81/13/48/569811348.db2.gz LGPWEPIHLRSJKP-UHFFFAOYSA-N 1 0 481.593 4.786 40 0 JJABRO OCc1cc([C@H](O)C[NH2+]CCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O ZINC000113158973 569861343 /nfs/dbraw/zinc/86/13/43/569861343.db2.gz DAFYYTQWSAWIGS-XMMPIXPASA-N 1 0 486.436 4.608 40 0 JJABRO CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223242722 569904699 /nfs/dbraw/zinc/90/46/99/569904699.db2.gz PAESKUFULOMYQJ-BJKOFHAPSA-N 1 0 450.608 4.665 40 0 JJABRO CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223242787 569904733 /nfs/dbraw/zinc/90/47/33/569904733.db2.gz PAESKUFULOMYQJ-ZEQRLZLVSA-N 1 0 450.608 4.665 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 ZINC000223286543 569906183 /nfs/dbraw/zinc/90/61/83/569906183.db2.gz VCSMIMFPTFRFAL-NHCUHLMSSA-N 1 0 489.414 4.777 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 ZINC000223286495 569906198 /nfs/dbraw/zinc/90/61/98/569906198.db2.gz VCSMIMFPTFRFAL-LEWJYISDSA-N 1 0 489.414 4.777 40 0 JJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224231455 569937350 /nfs/dbraw/zinc/93/73/50/569937350.db2.gz HQTPNTGLVWWTAA-SXOMAYOGSA-N 1 0 489.689 4.708 40 0 JJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224395762 569943165 /nfs/dbraw/zinc/94/31/65/569943165.db2.gz ADXMFCZKOMVOOL-CLJLJLNGSA-N 1 0 493.652 4.538 40 0 JJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1CCC[NH+]1CCOCC1 ZINC000224429076 569944253 /nfs/dbraw/zinc/94/42/53/569944253.db2.gz IQPVNCPTUGAJCN-FTJBHMTQSA-N 1 0 493.652 4.538 40 0 JJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1CCC[NH+]1CCOCC1 ZINC000224429162 569944281 /nfs/dbraw/zinc/94/42/81/569944281.db2.gz IQPVNCPTUGAJCN-UIOOFZCWSA-N 1 0 493.652 4.538 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)c(C)c1 ZINC000224774345 569957056 /nfs/dbraw/zinc/95/70/56/569957056.db2.gz DQRNYSCUQXLDMB-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224818995 569959100 /nfs/dbraw/zinc/95/91/00/569959100.db2.gz SYIGDJQEJXCTLX-UHFFFAOYSA-N 1 0 491.657 4.569 40 0 JJABRO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1S(=O)(=O)Nc1ccccc1 ZINC000224822178 569959176 /nfs/dbraw/zinc/95/91/76/569959176.db2.gz DNLGYWFWGZBEMY-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 ZINC000225156984 569978826 /nfs/dbraw/zinc/97/88/26/569978826.db2.gz BCDGNKKTGWIWJC-RUZDIDTESA-N 1 0 485.694 4.654 40 0 JJABRO COC(=O)c1cc2cc(NC(=S)NCCNc3cc(C)[nH+]c4ccccc34)ccc2s1 ZINC000225231288 569984445 /nfs/dbraw/zinc/98/44/45/569984445.db2.gz IGCJNJHAIJKGPA-UHFFFAOYSA-N 1 0 450.589 4.943 40 0 JJABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4C[C@@H](C)C[C@H](C)C4)cc3)CCOCC2)cc1 ZINC000225584347 570007551 /nfs/dbraw/zinc/00/75/51/570007551.db2.gz TUPPCVDAKCXHFM-VXKWHMMOSA-N 1 0 466.622 4.739 40 0 JJABRO Cc1ccc(CSCCNC(=O)c2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000408874591 570060734 /nfs/dbraw/zinc/06/07/34/570060734.db2.gz CFPQPTJAXHWUOA-UHFFFAOYSA-N 1 0 459.659 4.980 40 0 JJABRO Cc1cccc(CSCCNC(=O)c2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)c1 ZINC000408926065 570078416 /nfs/dbraw/zinc/07/84/16/570078416.db2.gz NZSFOBILVVBBIR-UHFFFAOYSA-N 1 0 459.659 4.980 40 0 JJABRO CC1(C(=O)N2CCOC[C@@H](Cc3cccc4ccncc43)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257202956 570108609 /nfs/dbraw/zinc/10/86/09/570108609.db2.gz ANZJGYSGOQNZKP-VWLOTQADSA-N 1 0 471.645 4.597 40 0 JJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCC[C@@]2(CN(c3ccc(F)cc3)C(=O)O2)CC1 ZINC000257206756 570110050 /nfs/dbraw/zinc/11/00/50/570110050.db2.gz BETZLCPUZPWCCB-MHZLTWQESA-N 1 0 465.569 4.833 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409055259 570111364 /nfs/dbraw/zinc/11/13/64/570111364.db2.gz KPNQYTVUBKOORY-FTJBHMTQSA-O 1 0 490.027 4.511 40 0 JJABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409059960 570113677 /nfs/dbraw/zinc/11/36/77/570113677.db2.gz STTSLBVCASEGDM-YIGBJAPESA-O 1 0 487.794 4.971 40 0 JJABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409059959 570113682 /nfs/dbraw/zinc/11/36/82/570113682.db2.gz STTSLBVCASEGDM-NLQUBQHVSA-O 1 0 487.794 4.971 40 0 JJABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409062719 570115184 /nfs/dbraw/zinc/11/51/84/570115184.db2.gz ZRXCYWZIFSUJPH-MFWXTLQRSA-O 1 0 487.794 4.971 40 0 JJABRO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@H+](CCCc3ccccc3)C2)ccc1Cl ZINC000257248131 570122625 /nfs/dbraw/zinc/12/26/25/570122625.db2.gz JCGAFCMLSRDNHN-MUUNZHRXSA-N 1 0 485.068 4.991 40 0 JJABRO COc1ccc(C(=O)N2CCN(C)[C@H](c3ccc(OC(C)C)cc3)C2)cc1NCc1cccnc1 ZINC000257252307 570123850 /nfs/dbraw/zinc/12/38/50/570123850.db2.gz JUHQVPBSFYOZQI-SANMLTNESA-N 1 0 474.605 4.618 40 0 JJABRO Cc1sc(NC(=O)CN2CC[C@](C)(O)[C@@H](Oc3cccc(Cl)c3)C2)nc1-c1ccccc1 ZINC000257268361 570129091 /nfs/dbraw/zinc/12/90/91/570129091.db2.gz MLJLHTVEGUTJGH-RDPSFJRHSA-N 1 0 472.010 4.615 40 0 JJABRO CO[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCCN3CCCC3=O)cc2)CC1 ZINC000257271878 570130233 /nfs/dbraw/zinc/13/02/33/570130233.db2.gz NADWDQLRVJDBOC-NDEPHWFRSA-N 1 0 484.612 4.667 40 0 JJABRO Cc1nccn1Cc1ccccc1C(=O)N1CCC(c2nccnc2Oc2cccc(F)c2)CC1 ZINC000257275771 570131364 /nfs/dbraw/zinc/13/13/64/570131364.db2.gz NQUTUVVVRDLPKN-UHFFFAOYSA-N 1 0 471.536 4.981 40 0 JJABRO CN1C(=O)C2(C[C@@H]1Cc1ccccc1)CC[NH+](Cc1ccccc1OCc1ccccn1)CC2 ZINC000257276786 570131551 /nfs/dbraw/zinc/13/15/51/570131551.db2.gz NVCBQVPGOFDRLV-SANMLTNESA-N 1 0 455.602 4.716 40 0 JJABRO CN1C(=O)C2(C[C@H]1Cc1ccccc1)CC[NH+](Cc1ccccc1OCc1ccccn1)CC2 ZINC000257276785 570131571 /nfs/dbraw/zinc/13/15/71/570131571.db2.gz NVCBQVPGOFDRLV-AREMUKBSSA-N 1 0 455.602 4.716 40 0 JJABRO COc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccccc2Cn2ccnc2)C1 ZINC000257282112 570133331 /nfs/dbraw/zinc/13/33/31/570133331.db2.gz OSJNYJUOTDSLIL-NRFANRHFSA-N 1 0 469.545 4.542 40 0 JJABRO CC1(C(=O)N2CCOC[C@@H](Cc3cccc4cccnc43)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257288309 570135124 /nfs/dbraw/zinc/13/51/24/570135124.db2.gz PTSAMDXHVOWDBB-DEOSSOPVSA-N 1 0 457.618 4.555 40 0 JJABRO Cc1nccn1Cc1cccc(C(=O)N2CC[C@@]3(C)[C@@H]2CCCCC(=O)N3Cc2ccccc2)c1 ZINC000257303629 570139474 /nfs/dbraw/zinc/13/94/74/570139474.db2.gz SHZRYMVXVVJKGA-WNJJXGMVSA-N 1 0 470.617 4.816 40 0 JJABRO Cn1c(-c2ccc(F)cc2)cnc1Nc1cccc([C@@H]2CN(C(=O)C3CCCCC3)CCO2)n1 ZINC000257307981 570140685 /nfs/dbraw/zinc/14/06/85/570140685.db2.gz TUYKEDJTSVDOFL-QHCPKHFHSA-N 1 0 463.557 4.845 40 0 JJABRO C[C@@]12C[C@H]3[C@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)c1cccnc1-c1cncs1 ZINC000257315446 570143048 /nfs/dbraw/zinc/14/30/48/570143048.db2.gz VBKFWWCJCCFOST-OUANPOPISA-N 1 0 458.631 4.952 40 0 JJABRO O=C(CN1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1ccc(Oc2ccccc2)cc1 ZINC000257319399 570144208 /nfs/dbraw/zinc/14/42/08/570144208.db2.gz VSGWDHRXNFALQJ-XCZPVHLTSA-N 1 0 458.558 4.868 40 0 JJABRO CC1(C)C[C@H]2[C@H](CCC[N@@H+]2CC(=O)N2CC(=O)Nc3ccccc32)N1c1cccc(C(F)(F)F)c1 ZINC000257319600 570144366 /nfs/dbraw/zinc/14/43/66/570144366.db2.gz VTFRRVSIIZYZNM-VXKWHMMOSA-N 1 0 486.538 4.512 40 0 JJABRO CCc1nc(C)c(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)[nH]1 ZINC000257320484 570144645 /nfs/dbraw/zinc/14/46/45/570144645.db2.gz VXAFIBMLDOFCRO-UHFFFAOYSA-N 1 0 474.649 4.990 40 0 JJABRO Cc1ccsc1C[N@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257323007 570145357 /nfs/dbraw/zinc/14/53/57/570145357.db2.gz WIJRFPTUYIFTKR-SANMLTNESA-N 1 0 490.113 4.844 40 0 JJABRO O=C1C[C@H](c2ccccc2)[C@@H]2[C@@H](CCC[C@@H]2[NH2+]CCN2CCCCC2)N1Cc1ccc(F)cc1 ZINC000257334206 570148880 /nfs/dbraw/zinc/14/88/80/570148880.db2.gz YFAKEALGVVOVET-LEZVCQOQSA-N 1 0 463.641 4.955 40 0 JJABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[N@@H+]4CCC[C@H](C)C4)cc3)CCOCC2)cc1 ZINC000260814579 570159145 /nfs/dbraw/zinc/15/91/45/570159145.db2.gz KXKBWTKDOGYVHY-QFIPXVFZSA-N 1 0 466.622 4.883 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2ccc(F)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328973627 570180188 /nfs/dbraw/zinc/18/01/88/570180188.db2.gz FBLYDJXCQFZIEZ-UHFFFAOYSA-N 1 0 483.897 4.786 40 0 JJABRO Cc1ccc(Cl)c(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000328977866 570180321 /nfs/dbraw/zinc/18/03/21/570180321.db2.gz FWPLLMAHFGTPGF-UHFFFAOYSA-N 1 0 479.934 4.873 40 0 JJABRO C[NH+](C)CCCNc1nc(NCc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328989111 570180825 /nfs/dbraw/zinc/18/08/25/570180825.db2.gz IIXMFNLXIIWINS-UHFFFAOYSA-N 1 0 479.934 4.515 40 0 JJABRO CCOc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)cc1 ZINC000329007224 570181334 /nfs/dbraw/zinc/18/13/34/570181334.db2.gz LJFZVNYPZTWPIP-UHFFFAOYSA-N 1 0 475.515 5.548 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2ccccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329020788 570181948 /nfs/dbraw/zinc/18/19/48/570181948.db2.gz OCIQZDQAJVJUQR-UHFFFAOYSA-N 1 0 465.907 4.647 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 ZINC000001375514 194110071 /nfs/dbraw/zinc/11/00/71/194110071.db2.gz KETLSXRBTPWSBY-HSZRJFAPSA-N 1 0 460.582 4.669 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000001371125 194105269 /nfs/dbraw/zinc/10/52/69/194105269.db2.gz LVKITAHDFQIKSC-NRFANRHFSA-N 1 0 450.558 4.802 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000001371379 194105519 /nfs/dbraw/zinc/10/55/19/194105519.db2.gz XWVHFNDPWFMPFV-FQEVSTJZSA-N 1 0 450.558 4.802 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374679 194109073 /nfs/dbraw/zinc/10/90/73/194109073.db2.gz BWNNIGWPOCEPIK-AREMUKBSSA-N 1 0 486.620 4.858 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375167 194109347 /nfs/dbraw/zinc/10/93/47/194109347.db2.gz XTTIKSCLAINOGN-XMMPIXPASA-N 1 0 488.617 4.988 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000001375170 194109442 /nfs/dbraw/zinc/10/94/42/194109442.db2.gz YKUDLPURSRJXLO-DEOSSOPVSA-N 1 0 460.582 4.669 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375380 194109747 /nfs/dbraw/zinc/10/97/47/194109747.db2.gz QZSLBAARQQTOSF-MHZLTWQESA-N 1 0 496.615 4.969 40 0 JJABRO CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Br)c(C(F)(F)F)c2)n1 ZINC000001727301 194132135 /nfs/dbraw/zinc/13/21/35/194132135.db2.gz QWQDUFHBCBONBE-UHFFFAOYSA-N 1 0 488.356 4.779 40 0 JJABRO COc1ccc([C@]2(c3ccccc3)NC(=O)N(CCC[NH+]3CCC(c4ccccc4)CC3)C2=O)cc1 ZINC000004214281 194384917 /nfs/dbraw/zinc/38/49/17/194384917.db2.gz QAKVGHCHHKKDBQ-PMERELPUSA-N 1 0 483.612 4.760 40 0 in-man JJABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl ZINC000012710000 195094343 /nfs/dbraw/zinc/09/43/43/195094343.db2.gz NUXKGFRMKGORNK-UHFFFAOYSA-N 1 0 499.011 4.719 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012704534 195092151 /nfs/dbraw/zinc/09/21/51/195092151.db2.gz GSXYQQBSLRCRLE-QHCPKHFHSA-N 1 0 462.594 4.672 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012705967 195092749 /nfs/dbraw/zinc/09/27/49/195092749.db2.gz IUHJHRWLGWHNNA-UHFFFAOYSA-N 1 0 450.583 4.529 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012706560 195092880 /nfs/dbraw/zinc/09/28/80/195092880.db2.gz HUDOGQYSCHDRKM-JOCHJYFZSA-N 1 0 462.594 4.672 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000012708321 195093582 /nfs/dbraw/zinc/09/35/82/195093582.db2.gz RAHWLNXDJIXJSB-UHFFFAOYSA-N 1 0 471.001 4.956 40 0 JJABRO COc1cc([C@H]2c3cc4c(cc3O[C@H]([NH2+]Cc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000059111601 195389228 /nfs/dbraw/zinc/38/92/28/195389228.db2.gz CUKBCVYSDUVKMO-YDZMPMGISA-N 1 0 463.530 4.717 40 0 JJABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1)c1ccccc1 ZINC000224818630 195461129 /nfs/dbraw/zinc/46/11/29/195461129.db2.gz ZXUREIZTQDPTSH-UHFFFAOYSA-N 1 0 491.657 4.569 40 0 JJABRO Cc1cnc(C(=O)N[C@H]2CC3(CC[NH2+]CC3)c3c2cccc3-c2ccc(OC(C)C)cc2)cn1 ZINC000096157074 129981708 /nfs/dbraw/zinc/98/17/08/129981708.db2.gz ACOGUAZAXJIGKH-DEOSSOPVSA-N 1 0 456.590 4.735 40 0 JJABRO CCCCCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316352 130059125 /nfs/dbraw/zinc/05/91/25/130059125.db2.gz UXAZUQJUCGSBCW-VXVAYLJWSA-N 1 0 467.650 4.724 40 0 biogenic,in-vitro JJABRO CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(C[NH2+]Cc3ccc4c(c3)OCO4)cc12 ZINC000045201654 519118868 /nfs/dbraw/zinc/11/88/68/519118868.db2.gz NBIUPTMXYVDZGG-UHFFFAOYSA-N 1 0 464.953 4.683 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078277 520646508 /nfs/dbraw/zinc/64/65/08/520646508.db2.gz UQCHTACZSAJDEU-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078371 520646598 /nfs/dbraw/zinc/64/65/98/520646598.db2.gz ZKJYCEGPXSVDIU-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006193432 520647075 /nfs/dbraw/zinc/64/70/75/520647075.db2.gz PWNRAOZNIRFEHE-OAQYLSRUSA-N 1 0 464.679 4.924 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500124 520810904 /nfs/dbraw/zinc/81/09/04/520810904.db2.gz JIYSWNSIUPXFNL-ZEQRLZLVSA-N 1 0 478.641 4.678 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3cccc(C)c3)cc2c1 ZINC000006078348 521283982 /nfs/dbraw/zinc/28/39/82/521283982.db2.gz WMJVTXMBJKWPPH-UHFFFAOYSA-N 1 0 466.651 4.776 40 0 JJABRO CCc1ccccc1NC(=S)N(CC[NH+](CC)CC)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O ZINC000006135468 521909133 /nfs/dbraw/zinc/90/91/33/521909133.db2.gz AHZYOZVNJYBFIT-UHFFFAOYSA-N 1 0 496.677 4.649 40 0 JJABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl ZINC000044880739 523170472 /nfs/dbraw/zinc/17/04/72/523170472.db2.gz TVMFMKRPUNVOHJ-HXUWFJFHSA-N 1 0 478.058 4.834 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccc(F)cc3)cc2c1 ZINC000006197736 524057948 /nfs/dbraw/zinc/05/79/48/524057948.db2.gz XOBFGCHPHNURNZ-UHFFFAOYSA-N 1 0 454.615 4.770 40 0 JJABRO COc1ccc(NC(=O)OC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3cccs3)nn2C)cc1 ZINC000008635846 524582070 /nfs/dbraw/zinc/58/20/70/524582070.db2.gz INMZXTBXIMALJF-HQRMLTQVSA-N 1 0 452.580 4.584 40 0 biogenic,in-vitro JJABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@H](C)C4)cc3)cc2)cc1 ZINC000020458500 524691379 /nfs/dbraw/zinc/69/13/79/524691379.db2.gz FGTVLQSCPMEOAN-FQEVSTJZSA-N 1 0 493.629 4.980 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c(Cl)c2)cc1 ZINC000044946425 525597281 /nfs/dbraw/zinc/59/72/81/525597281.db2.gz QHNQUYVCZXMZQG-OALUTQOASA-N 1 0 478.058 4.547 40 0 JJABRO Clc1ccc(COc2ccc(Br)cc2C[NH2+]CCN2CCOCC2)c(Cl)c1 ZINC000023255793 526951160 /nfs/dbraw/zinc/95/11/60/526951160.db2.gz QRUCWYRELOXYPD-UHFFFAOYSA-N 1 0 474.226 4.757 40 0 JJABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2c(OCc3ccccc3F)ccc3ccccc32)cc1 ZINC000016525952 527311585 /nfs/dbraw/zinc/31/15/85/527311585.db2.gz ZMPPGMBWOOIMDL-UHFFFAOYSA-N 1 0 464.562 4.538 40 0 JJABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016449699 527312063 /nfs/dbraw/zinc/31/20/63/527312063.db2.gz BAZSKKKIXVMXGA-UHFFFAOYSA-N 1 0 465.402 4.552 40 0 JJABRO COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(C[NH+]3CCCCC3)o2)[C@H]1c1ccccc1F ZINC000000587097 553711091 /nfs/dbraw/zinc/71/10/91/553711091.db2.gz BFLVNSZFGLVPLU-VWLOTQADSA-N 1 0 482.552 4.556 40 0 in-man JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078290 554503234 /nfs/dbraw/zinc/50/32/34/554503234.db2.gz OBQHKIJOEOJXCB-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccc(F)cc3)cc2c1 ZINC000006193368 554517398 /nfs/dbraw/zinc/51/73/98/554517398.db2.gz FCGULVMUVWYRLF-UHFFFAOYSA-N 1 0 470.614 4.607 40 0 JJABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)c1 ZINC000009062938 554880494 /nfs/dbraw/zinc/88/04/94/554880494.db2.gz AAIXJLGRWKHLBK-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)CC2)c1 ZINC000009063051 554880707 /nfs/dbraw/zinc/88/07/07/554880707.db2.gz FLZIESZIEBKSMO-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013498479 555421278 /nfs/dbraw/zinc/42/12/78/555421278.db2.gz STQQALNZTGQXJN-RUZDIDTESA-N 1 0 474.609 4.860 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499304 555430323 /nfs/dbraw/zinc/43/03/23/555430323.db2.gz UUVFJJYWKDUWRE-ZCYQVOJMSA-N 1 0 478.641 4.678 40 0 JJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013500637 555442071 /nfs/dbraw/zinc/44/20/71/555442071.db2.gz DUQKXWSMFKLKIL-DEOSSOPVSA-N 1 0 460.582 4.606 40 0 JJABRO O=C(NCCC[NH+]1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000013646435 555550786 /nfs/dbraw/zinc/55/07/86/555550786.db2.gz AAGLZHDVCDJOAD-RUZDIDTESA-N 1 0 472.054 4.720 40 0 JJABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 ZINC000020042139 555614295 /nfs/dbraw/zinc/61/42/95/555614295.db2.gz RJZTVMSJTIAUBP-HXUWFJFHSA-N 1 0 478.058 4.834 40 0 JJABRO CNC(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000021981239 555859267 /nfs/dbraw/zinc/85/92/67/555859267.db2.gz ZMOPTLXEYOVARP-UHFFFAOYSA-N 1 0 463.021 4.746 40 0 in-vitro JJABRO COc1cc(C[NH2+][C@H](C)[C@H](O)c2ccccc2)cc(Br)c1OCc1cccnc1 ZINC000022107370 555874251 /nfs/dbraw/zinc/87/42/51/555874251.db2.gz RUHSCLXWFNNDHU-ZHRRBRCNSA-N 1 0 457.368 4.643 40 0 JJABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(F)cc1Cl ZINC000022108050 555874909 /nfs/dbraw/zinc/87/49/09/555874909.db2.gz HUHMCTFWYRONQY-UHFFFAOYSA-N 1 0 499.999 4.924 40 0 JJABRO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1cccs1 ZINC000022108096 555875043 /nfs/dbraw/zinc/87/50/43/555875043.db2.gz LEOTVKXLGOBQQF-UHFFFAOYSA-N 1 0 467.620 4.583 40 0 JJABRO CCOc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022109284 555876177 /nfs/dbraw/zinc/87/61/77/555876177.db2.gz BZUCYANKZQCVCK-UHFFFAOYSA-N 1 0 482.437 4.767 40 0 JJABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)NCc1ccc(F)cc1 ZINC000015673493 555932618 /nfs/dbraw/zinc/93/26/18/555932618.db2.gz OYIIRJPUNNMOFQ-PMACEKPBSA-N 1 0 453.583 4.581 40 0 biogenic,in-vitro JJABRO Clc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929909 555982775 /nfs/dbraw/zinc/98/27/75/555982775.db2.gz TYCGUFGOHWJHHL-VWLOTQADSA-N 1 0 465.045 4.609 40 0 JJABRO F[C@H](Cn1c2ccc(Br)cc2c2cc(Br)ccc21)CN1CC[NH2+]CC1 ZINC000022930338 555983446 /nfs/dbraw/zinc/98/34/46/555983446.db2.gz BSTYITXHUQTYBA-HNNXBMFYSA-N 1 0 469.196 4.563 40 0 in-vitro JJABRO F[C@@H](Cn1c2ccc(Br)cc2c2cc(Br)ccc21)CN1CC[NH2+]CC1 ZINC000022930341 555983485 /nfs/dbraw/zinc/98/34/85/555983485.db2.gz BSTYITXHUQTYBA-OAHLLOKOSA-N 1 0 469.196 4.563 40 0 in-vitro JJABRO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064863 556263329 /nfs/dbraw/zinc/26/33/29/556263329.db2.gz BPNRXOXVHNOBGE-DHLKQENFSA-N 1 0 478.641 4.596 40 0 JJABRO Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2 ZINC000008635472 560210294 /nfs/dbraw/zinc/21/02/94/560210294.db2.gz WNTJTMBAJQGXDW-GPUOULLFSA-N 1 0 494.595 4.577 40 0 biogenic,in-vitro JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1OC ZINC000008685679 562952591 /nfs/dbraw/zinc/95/25/91/562952591.db2.gz KXNWGWWYNFNKJS-NRFANRHFSA-N 1 0 494.661 4.537 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937283 569638911 /nfs/dbraw/zinc/63/89/11/569638911.db2.gz YNCQMVVZCYBUEJ-BVAGGSTKSA-N 1 0 492.668 4.987 40 0 JJABRO COc1ccc2c(c1)NC1(CC[NH+](C[C@@H](O)Cc3ccc(Br)cc3)CC1)c1cccn1-2 ZINC000072336303 569703429 /nfs/dbraw/zinc/70/34/29/569703429.db2.gz VHQOMDUBKNQHGH-FQEVSTJZSA-N 1 0 482.422 4.569 40 0 JJABRO Cc1cc2c(cc1C[N@@H+]1CCCC[C@H]1C[C@H](NC(=O)CC(C)(C)C)c1ccccn1)n(C)c(=O)n2C ZINC000072341335 569703473 /nfs/dbraw/zinc/70/34/73/569703473.db2.gz WCFJJQUTKUHDBS-UPVQGACJSA-N 1 0 491.680 4.619 40 0 JJABRO Cc1nc(-c2nc(-c3cc(C(=O)N4CCC([NH+](C)C)CC4)c4ccccn34)cs2)cs1 ZINC000096154864 569736709 /nfs/dbraw/zinc/73/67/09/569736709.db2.gz ACDJURMUEHGIAE-UHFFFAOYSA-N 1 0 451.621 4.661 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000037133316 569781297 /nfs/dbraw/zinc/78/12/97/569781297.db2.gz IQHVOICFUIRMQL-UHFFFAOYSA-N 1 0 469.994 4.989 40 0 JJABRO O=C(Nc1ccc(I)cc1)[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000038834824 569808763 /nfs/dbraw/zinc/80/87/63/569808763.db2.gz DDSAMVHOINUAJP-OAHLLOKOSA-N 1 0 454.739 4.795 40 0 JJABRO O=C([C@@H]1CCC[N@H+](Cc2ccccc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000038864639 569809054 /nfs/dbraw/zinc/80/90/54/569809054.db2.gz VAZJEXULZFYSNG-MUUNZHRXSA-N 1 0 453.630 4.832 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000039743093 569811105 /nfs/dbraw/zinc/81/11/05/569811105.db2.gz HHSMPSFWWLSGRC-UHFFFAOYSA-N 1 0 484.021 4.992 40 0 JJABRO Cc1cc(I)ccc1NC(=O)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000039748198 569811250 /nfs/dbraw/zinc/81/12/50/569811250.db2.gz MKQXEYROXURZMB-UHFFFAOYSA-N 1 0 452.311 4.589 40 0 JJABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)c1 ZINC000039756119 569811495 /nfs/dbraw/zinc/81/14/95/569811495.db2.gz HDVOBSZEVCZYLK-UHFFFAOYSA-N 1 0 463.603 4.647 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000039767814 569811780 /nfs/dbraw/zinc/81/17/80/569811780.db2.gz AYASZBQWNIPJAQ-UHFFFAOYSA-N 1 0 484.021 4.992 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2)cc1 ZINC000044874572 569839712 /nfs/dbraw/zinc/83/97/12/569839712.db2.gz RPDQKWTUIGKAOT-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000106021769 569853767 /nfs/dbraw/zinc/85/37/67/569853767.db2.gz GMFSZWFKYGVOPH-WWZJJOFDSA-N 1 0 486.955 4.977 40 0 JJABRO Cc1ccc(C(=O)OCc2ccc([C@@H](C[NH3+])C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 ZINC000113149554 569861346 /nfs/dbraw/zinc/86/13/46/569861346.db2.gz OURRXQUGYQRVML-AREMUKBSSA-N 1 0 453.542 4.890 40 0 world JJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 ZINC000223217309 569903816 /nfs/dbraw/zinc/90/38/16/569903816.db2.gz AASCQXDZBLYXMB-FCHUYYIVSA-N 1 0 458.006 4.589 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 ZINC000223240204 569904582 /nfs/dbraw/zinc/90/45/82/569904582.db2.gz JKLLRVZDTXIELC-UIOOFZCWSA-N 1 0 455.631 4.950 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223259955 569905207 /nfs/dbraw/zinc/90/52/07/569905207.db2.gz DMGBFWQURPALQU-SFTDATJTSA-N 1 0 460.434 4.713 40 0 JJABRO CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CC[NH+](C)CC3)no2)cc1 ZINC000223809944 569924063 /nfs/dbraw/zinc/92/40/63/569924063.db2.gz UOBSTYXBKNERGS-VWLOTQADSA-N 1 0 497.039 4.748 40 0 JJABRO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)c1 ZINC000224608165 569950551 /nfs/dbraw/zinc/95/05/51/569950551.db2.gz QSRDCJNSBJNHHR-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000224656990 569952471 /nfs/dbraw/zinc/95/24/71/569952471.db2.gz CCNYRMONNQZYOL-UHFFFAOYSA-N 1 0 491.657 4.569 40 0 JJABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000224758403 569956323 /nfs/dbraw/zinc/95/63/23/569956323.db2.gz BLOXACNFGVYLAQ-GDLZYMKVSA-N 1 0 485.653 4.987 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)c(Cl)c2)cc1 ZINC000224786785 569957554 /nfs/dbraw/zinc/95/75/54/569957554.db2.gz YLCLPYBNQIFPDH-UHFFFAOYSA-N 1 0 498.048 4.975 40 0 JJABRO O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000225272543 569987367 /nfs/dbraw/zinc/98/73/67/569987367.db2.gz ZKFAOYMQHMBXPS-AREMUKBSSA-N 1 0 456.586 4.711 40 0 JJABRO CC(C)(C)c1ccc(OCCOC[C@H](O)C[NH+]2CCN(Cc3ccccc3)CC2)c(C(C)(C)C)c1 ZINC000226070594 570035634 /nfs/dbraw/zinc/03/56/34/570035634.db2.gz MKADZBWCJPOWIV-AREMUKBSSA-N 1 0 482.709 4.856 40 0 JJABRO CC(C)(C)c1ccc(OCCOC[C@H](O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c(C(C)(C)C)c1 ZINC000226070494 570035641 /nfs/dbraw/zinc/03/56/41/570035641.db2.gz BJYZCIMCSFURCK-RUZDIDTESA-N 1 0 486.672 4.999 40 0 JJABRO CN(CC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1ccc(F)cc1 ZINC000257201026 570108031 /nfs/dbraw/zinc/10/80/31/570108031.db2.gz AFVWLGQUROVZPA-FQEVSTJZSA-N 1 0 455.961 4.896 40 0 JJABRO CC(C)[C@@H]1C[C@@]2(CCC[N@@H+]2Cc2ccc3c(c2)n(C)c(=O)n3C)CO[C@H]1c1cccc(F)c1 ZINC000257209862 570110935 /nfs/dbraw/zinc/11/09/35/570110935.db2.gz BSFADRKBPIEOIB-LNBJVWSJSA-N 1 0 451.586 4.785 40 0 JJABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(C)cc2)cc1 ZINC000409057989 570112686 /nfs/dbraw/zinc/11/26/86/570112686.db2.gz QXLPGLYVFKBDOJ-AGCKMMHDSA-O 1 0 467.376 4.626 40 0 JJABRO C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)CC1 ZINC000257216547 570112986 /nfs/dbraw/zinc/11/29/86/570112986.db2.gz CUZMUUUSSPRAGG-HSZRJFAPSA-N 1 0 464.581 4.544 40 0 JJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409059381 570113268 /nfs/dbraw/zinc/11/32/68/570113268.db2.gz WXQFXANNTRFCJU-BZGJKYSBSA-O 1 0 473.767 4.663 40 0 JJABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409060517 570113898 /nfs/dbraw/zinc/11/38/98/570113898.db2.gz UBWGGGMPXGGYLE-MHJDAMONSA-O 1 0 460.985 4.788 40 0 JJABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409060519 570113923 /nfs/dbraw/zinc/11/39/23/570113923.db2.gz UBWGGGMPXGGYLE-SHWDWQDGSA-O 1 0 460.985 4.788 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409061190 570114339 /nfs/dbraw/zinc/11/43/39/570114339.db2.gz BUQYSTBVLJUVCE-CLJLJLNGSA-O 1 0 490.027 4.511 40 0 JJABRO COC1(COc2cccc(Cl)c2)CC[NH+](Cc2cccc(OCCCN3CCCC3=O)c2)CC1 ZINC000257221899 570114621 /nfs/dbraw/zinc/11/46/21/570114621.db2.gz DQZWMIPTCNEGSR-UHFFFAOYSA-N 1 0 487.040 4.791 40 0 JJABRO COc1cc(C[NH+]2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCn1ccnc1 ZINC000257233883 570118174 /nfs/dbraw/zinc/11/81/74/570118174.db2.gz GREGNQUWRGHDQR-UHFFFAOYSA-N 1 0 479.621 4.648 40 0 JJABRO CC[C@H](C(=O)N1CCCC[C@H]2C[N@H+](Cc3ccc(N4CCCC4=O)cc3)C[C@H]21)c1ccccc1 ZINC000257235011 570118562 /nfs/dbraw/zinc/11/85/62/570118562.db2.gz GVZNHMQQELSIAA-DOEKTCAHSA-N 1 0 459.634 4.820 40 0 JJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000409075165 570119722 /nfs/dbraw/zinc/11/97/22/570119722.db2.gz WXVGWDRYLDZAHH-BZGJKYSBSA-O 1 0 473.767 4.663 40 0 JJABRO COc1ccc(NC(C)=O)c(NC(=O)CN2[C@H](c3ccccc3)C[C@@]3(C)[C@@H]2CCCCC[N@@H+]3C)c1 ZINC000257238448 570119762 /nfs/dbraw/zinc/11/97/62/570119762.db2.gz HLACMFFBVDPLBA-NSVAZKTRSA-N 1 0 478.637 4.672 40 0 JJABRO COc1cccc(-c2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCCC[C@H]5[NH2+][C@@H]4Cc3ccccc3)[nH]n2)c1 ZINC000257245930 570121879 /nfs/dbraw/zinc/12/18/79/570121879.db2.gz IRSORLGIKUUKOJ-PPADKEBPSA-N 1 0 470.617 4.832 40 0 JJABRO C[N@@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cccc(-c2cncnc2)n1 ZINC000257259683 570126319 /nfs/dbraw/zinc/12/63/19/570126319.db2.gz KZMUZNWBSLGKKQ-NWFYCVFPSA-N 1 0 467.617 4.627 40 0 JJABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)CC[C@H]1NC(=O)OC(C)(C)C ZINC000257260589 570126553 /nfs/dbraw/zinc/12/65/53/570126553.db2.gz LDMVSTLIBHFANZ-LGKPFJOYSA-N 1 0 461.002 4.636 40 0 JJABRO Cc1sc(NC(=O)CN2C[C@H](OCc3ccccc3)[C@]3(CCCO3)C2)nc1-c1ccc(F)cc1 ZINC000257270556 570129718 /nfs/dbraw/zinc/12/97/18/570129718.db2.gz MUSGXQTYVAMZGD-NVQXNPDNSA-N 1 0 481.593 4.646 40 0 JJABRO Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccc(-c4ccc(N)nc4)nc3)C2)n1 ZINC000257281908 570133271 /nfs/dbraw/zinc/13/32/71/570133271.db2.gz ORKKRLMPYSZIGY-OAQYLSRUSA-N 1 0 466.545 4.636 40 0 JJABRO O=C1CCC[C@]2(C[N@@H+](Cc3ccccc3OCc3ccccn3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257295593 570137016 /nfs/dbraw/zinc/13/70/16/570137016.db2.gz QZBBYCRNKKHLQX-WXVAWEFUSA-N 1 0 463.528 4.577 40 0 JJABRO C[C@]12C[C@@H](Cc3ccccc3)[N@H+](CC(=O)Nc3ccc(Oc4cccnc4)cc3)[C@H]1CCCC(=O)N2 ZINC000257304281 570139587 /nfs/dbraw/zinc/13/95/87/570139587.db2.gz SKWJJJWDYNSUDT-IXLXJOPFSA-N 1 0 484.600 4.557 40 0 JJABRO Cn1c(-c2ccc(F)cc2)cnc1Nc1cccc([C@H]2CN(C(=O)C3CCCCC3)CCO2)n1 ZINC000257307980 570140749 /nfs/dbraw/zinc/14/07/49/570140749.db2.gz TUYKEDJTSVDOFL-HSZRJFAPSA-N 1 0 463.557 4.845 40 0 JJABRO Cc1sc(NC(=O)CN2CC[C@@]3(CCCO3)[C@H](OCc3ccccc3)C2)nc1-c1ccccc1 ZINC000257326906 570146541 /nfs/dbraw/zinc/14/65/41/570146541.db2.gz WZBSEXCBZNQHBK-KCWPFWIISA-N 1 0 477.630 4.897 40 0 JJABRO O=C(C1CC[NH+](Cc2ccccn2)CC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257329819 570147591 /nfs/dbraw/zinc/14/75/91/570147591.db2.gz XLQZQLPSESQWAS-XMMPIXPASA-N 1 0 461.997 4.768 40 0 JJABRO C[NH+]1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@H](Cc3nccn4cccc34)CC2)CC1 ZINC000257332309 570148281 /nfs/dbraw/zinc/14/82/81/570148281.db2.gz XWRZNCDFSPVDKW-QFIPXVFZSA-N 1 0 462.613 4.599 40 0 JJABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCCC[C@H]2N(C(=O)c1cccnc1-c1cncs1)[C@H]3Cc1ccccc1 ZINC000257339745 570150384 /nfs/dbraw/zinc/15/03/84/570150384.db2.gz ZDAJBJUOLCTGPA-LKCOVVFOSA-N 1 0 458.631 4.952 40 0 JJABRO COc1cccc(-c2cccc(CC3(C(=O)NCC[N@@H+]4CCCC[C@H]4C)CCOCC3)c2)c1 ZINC000257340859 570150640 /nfs/dbraw/zinc/15/06/40/570150640.db2.gz ZHUKJRWXVNLVOG-JOCHJYFZSA-N 1 0 450.623 4.692 40 0 JJABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 ZINC000260759391 570156834 /nfs/dbraw/zinc/15/68/34/570156834.db2.gz BCDGNKKTGWIWJC-VWLOTQADSA-N 1 0 485.694 4.654 40 0 JJABRO C[NH+](C)CCCNc1nc(NCc2cccc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329000690 570181045 /nfs/dbraw/zinc/18/10/45/570181045.db2.gz KBNZHOFIDSZUMK-UHFFFAOYSA-N 1 0 479.934 4.515 40 0 JJABRO Cc1cc(C)c(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)c(C)c1 ZINC000329009696 570181474 /nfs/dbraw/zinc/18/14/74/570181474.db2.gz LXEQAHRGRPSIRZ-UHFFFAOYSA-N 1 0 459.516 4.528 40 0 JJABRO Cc1cc(C)cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)c1 ZINC000329031360 570182360 /nfs/dbraw/zinc/18/23/60/570182360.db2.gz QIXCANIZCYLKRI-UHFFFAOYSA-N 1 0 459.516 4.610 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2c(F)cccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329071878 570183940 /nfs/dbraw/zinc/18/39/40/570183940.db2.gz ZTEWWZANORBJPM-UHFFFAOYSA-N 1 0 483.897 4.786 40 0 JJABRO O=C(c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000408574059 570205346 /nfs/dbraw/zinc/20/53/46/570205346.db2.gz HXUBFZAZLMPRCZ-RMKNXTFCSA-N 1 0 451.614 4.716 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000001371382 194105677 /nfs/dbraw/zinc/10/56/77/194105677.db2.gz XWVHFNDPWFMPFV-HXUWFJFHSA-N 1 0 450.558 4.802 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374714 194108976 /nfs/dbraw/zinc/10/89/76/194108976.db2.gz RLKVPACHXNJULL-AREMUKBSSA-N 1 0 498.587 4.626 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374485 194108984 /nfs/dbraw/zinc/10/89/84/194108984.db2.gz PKGRAGDWZUVKEJ-SANMLTNESA-N 1 0 498.587 4.626 40 0 JJABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000001374648 194108995 /nfs/dbraw/zinc/10/89/95/194108995.db2.gz JGMIGJXVTXUYOC-JOCHJYFZSA-N 1 0 452.603 4.564 40 0 JJABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374626 194109143 /nfs/dbraw/zinc/10/91/43/194109143.db2.gz YFXQTMBWHBOSSR-DEOSSOPVSA-N 1 0 474.609 4.822 40 0 JJABRO O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1cccc2ccccc21 ZINC000001380608 194113215 /nfs/dbraw/zinc/11/32/15/194113215.db2.gz VCKUYJZMWCPGEV-UHFFFAOYSA-N 1 0 453.468 4.879 40 0 JJABRO CCOc1cc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)cc(OCC)c1OCC ZINC000005948466 194409542 /nfs/dbraw/zinc/40/95/42/194409542.db2.gz HQXHJIXFHSXEJY-UHFFFAOYSA-N 1 0 485.650 4.995 40 0 JJABRO O=C(NC1CCCCC1)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 ZINC000012602700 195047846 /nfs/dbraw/zinc/04/78/46/195047846.db2.gz YENTYZMZYRJAJS-IEUSDUHPSA-N 1 0 469.633 4.771 40 0 biogenic,in-vitro JJABRO COCC[NH2+][C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2ccc(C(C)C)cc2)C1 ZINC000012603308 195048307 /nfs/dbraw/zinc/04/83/07/195048307.db2.gz ZBKGXIKKJZXXLW-VPIUVCPKSA-N 1 0 475.633 4.872 40 0 biogenic,in-vitro JJABRO CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@@H]2CCC[N@@H+]2CC)cc1 ZINC000012635500 195067213 /nfs/dbraw/zinc/06/72/13/195067213.db2.gz ZOAHGMPJFSYMJD-QHCPKHFHSA-N 1 0 478.662 4.919 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012704579 195092485 /nfs/dbraw/zinc/09/24/85/195092485.db2.gz IGZSRUVFAFTELZ-UHFFFAOYSA-N 1 0 450.583 4.529 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000012708357 195093575 /nfs/dbraw/zinc/09/35/75/195093575.db2.gz YSDFNKOIKDIRHD-UHFFFAOYSA-N 1 0 468.573 4.832 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012708311 195093618 /nfs/dbraw/zinc/09/36/18/195093618.db2.gz IYBCFKMURJBXPF-UHFFFAOYSA-N 1 0 471.001 4.956 40 0 JJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccccc4)cc23)cc1OC ZINC000057721033 195358383 /nfs/dbraw/zinc/35/83/83/195358383.db2.gz DGDXFGDHJJDTKV-UHFFFAOYSA-N 1 0 466.541 4.688 40 0 JJABRO Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCc3ccccc3F)n2)o1 ZINC000057773529 195359894 /nfs/dbraw/zinc/35/98/94/195359894.db2.gz BSPCRAMYTBFTKM-VXKWHMMOSA-N 1 0 458.537 4.806 40 0 JJABRO C(=C/c1sc(N2CCCC2)nc1N1CCCC1)\C=C1/SC(=[N+]2CCCC2)N=C1N1CCCC1 ZINC000016382744 518375134 /nfs/dbraw/zinc/37/51/34/518375134.db2.gz JOCYHEFIJCAYGR-UHFFFAOYSA-N 1 0 483.731 4.644 40 0 JJABRO CC[NH+](CC)CCCN(C(=O)COc1ccccc1)c1nc(-c2ccc(OC)cc2)cs1 ZINC000006511296 520592898 /nfs/dbraw/zinc/59/28/98/520592898.db2.gz OEGRISDWCWLMNO-UHFFFAOYSA-N 1 0 453.608 4.963 40 0 JJABRO CCc1ccccc1NC(=S)N(CC[NH+](CC)CC)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000006135470 521909948 /nfs/dbraw/zinc/90/99/48/521909948.db2.gz XVYLLCRKZIHPSR-UHFFFAOYSA-N 1 0 450.652 4.940 40 0 JJABRO COc1cc([C@@H]2c3cc4c(cc3O[C@]3([NH+]5CCCC5)CCCC[C@H]23)OCO4)cc(OC)c1OC ZINC000005554772 522937337 /nfs/dbraw/zinc/93/73/37/522937337.db2.gz SSOQBRHYFGXMIT-DSSGHVNRSA-N 1 0 467.562 4.948 40 0 JJABRO COc1cc([C@@H]2c3cc4c(cc3O[C@@]3([NH+]5CCCC5)CCCC[C@H]23)OCO4)cc(OC)c1OC ZINC000005554768 522938386 /nfs/dbraw/zinc/93/83/86/522938386.db2.gz SSOQBRHYFGXMIT-JRLVAEJTSA-N 1 0 467.562 4.948 40 0 JJABRO COc1cc([C@H]2c3cc4c(cc3O[C@@]3([NH+]5CCCC5)CCCC[C@H]23)OCO4)cc(OC)c1OC ZINC000005554769 522970591 /nfs/dbraw/zinc/97/05/91/522970591.db2.gz SSOQBRHYFGXMIT-KAZGAHJFSA-N 1 0 467.562 4.948 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)cc1 ZINC000044871716 525295693 /nfs/dbraw/zinc/29/56/93/525295693.db2.gz BOCGUTVORIFNKH-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1 ZINC000044874076 525499107 /nfs/dbraw/zinc/49/91/07/525499107.db2.gz SKENRJXOGKZZPQ-UHFFFAOYSA-N 1 0 491.657 4.736 40 0 JJABRO O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCC[NH+]1CCCCCC1 ZINC000013669307 526703537 /nfs/dbraw/zinc/70/35/37/526703537.db2.gz YOPVZOJJEAADAP-UHFFFAOYSA-N 1 0 498.476 4.571 40 0 JJABRO O=C(COc1ccc(Br)cc1Cl)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874986 526948576 /nfs/dbraw/zinc/94/85/76/526948576.db2.gz ZFJGXSMSADDRTH-UHFFFAOYSA-N 1 0 451.792 4.784 40 0 JJABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2c(OCc3ccc(F)cc3)ccc3ccccc32)cc1 ZINC000016525946 527311741 /nfs/dbraw/zinc/31/17/41/527311741.db2.gz CQAMQJCSNIPNRF-UHFFFAOYSA-N 1 0 464.562 4.538 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3cc(C)ccc3C)cc2c1 ZINC000000928165 553865919 /nfs/dbraw/zinc/86/59/19/553865919.db2.gz CCHMEZWWRRPUKZ-UHFFFAOYSA-N 1 0 478.662 4.838 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=S)Nc3ccc(C)cc3C)cc2c1 ZINC000006135006 554507009 /nfs/dbraw/zinc/50/70/09/554507009.db2.gz DXUFZEGSVIBSNI-UHFFFAOYSA-N 1 0 450.652 4.858 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000006193181 554517054 /nfs/dbraw/zinc/51/70/54/554517054.db2.gz HEUGPMQDRREJBV-UHFFFAOYSA-N 1 0 468.642 4.584 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193334 554517396 /nfs/dbraw/zinc/51/73/96/554517396.db2.gz GBUOBCFHRKKCOC-UHFFFAOYSA-N 1 0 454.615 4.825 40 0 JJABRO CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCC[N@@H+]1CC ZINC000008829031 554719509 /nfs/dbraw/zinc/71/95/09/554719509.db2.gz JIGHTSCVIRSNIU-QFIPXVFZSA-N 1 0 478.662 4.919 40 0 JJABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)c1 ZINC000009063036 554880420 /nfs/dbraw/zinc/88/04/20/554880420.db2.gz JFACJWITAVSSJN-UHFFFAOYSA-N 1 0 455.602 4.818 40 0 JJABRO O=C(C1CC[NH+](Cc2ccccc2Cl)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009063261 554881099 /nfs/dbraw/zinc/88/10/99/554881099.db2.gz CYPBJHFLQSGAIM-UHFFFAOYSA-N 1 0 465.947 4.920 40 0 JJABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000009063616 554881328 /nfs/dbraw/zinc/88/13/28/554881328.db2.gz ONMNDBNRPBWHSN-UHFFFAOYSA-N 1 0 481.593 4.786 40 0 JJABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498858 555425616 /nfs/dbraw/zinc/42/56/16/555425616.db2.gz CRFBTRPWWUJKPV-LADGPHEKSA-N 1 0 480.657 4.655 40 0 JJABRO CCC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013499397 555431231 /nfs/dbraw/zinc/43/12/31/555431231.db2.gz OHQUNEHJEUKEDR-HSZRJFAPSA-N 1 0 492.624 4.687 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499486 555432169 /nfs/dbraw/zinc/43/21/69/555432169.db2.gz MWXRTWVZRPSMNC-ZCYQVOJMSA-N 1 0 478.641 4.596 40 0 JJABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500694 555442907 /nfs/dbraw/zinc/44/29/07/555442907.db2.gz LGMQIZHXSIKZMV-XMMPIXPASA-N 1 0 494.640 4.920 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCC[N@@H+]3CC)C(=O)Nc3ccc(C)cc3)cc2c1 ZINC000013511796 555483533 /nfs/dbraw/zinc/48/35/33/555483533.db2.gz JJLLSTLELWEQNB-HSZRJFAPSA-N 1 0 462.594 4.754 40 0 JJABRO O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NC(c1ccccc1)c1ccccc1 ZINC000013561719 555494786 /nfs/dbraw/zinc/49/47/86/555494786.db2.gz OFJMWEPESZAJRG-UHFFFAOYSA-N 1 0 493.533 4.993 40 0 JJABRO COc1ccc(S(=O)(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3[C@@H](c2ccccc2)c2cccc(OC)c2)cc1 ZINC000013563992 555498954 /nfs/dbraw/zinc/49/89/54/555498954.db2.gz QTRQDBCXIKFKJB-NYULUDCUSA-N 1 0 492.641 4.721 40 0 JJABRO O=C(NCCC[NH+]1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000013646439 555550825 /nfs/dbraw/zinc/55/08/25/555550825.db2.gz AAGLZHDVCDJOAD-VWLOTQADSA-N 1 0 472.054 4.720 40 0 JJABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1F ZINC000022107961 555874896 /nfs/dbraw/zinc/87/48/96/555874896.db2.gz ZVMCYQOPLXTZNM-UHFFFAOYSA-N 1 0 499.999 4.924 40 0 JJABRO CCOc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000022108135 555874981 /nfs/dbraw/zinc/87/49/81/555874981.db2.gz NVZBSIXBVGZRDT-UHFFFAOYSA-N 1 0 461.591 4.522 40 0 JJABRO O=C(NC(=S)Nc1ccc(C[NH+]2CCCC2)cc1)c1cc(I)ccc1Cl ZINC000022821211 555955422 /nfs/dbraw/zinc/95/54/22/555955422.db2.gz IYPZVVOXYGFAII-UHFFFAOYSA-N 1 0 499.805 4.667 40 0 JJABRO C[C@@H]1C[C@H](OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000026781445 556262332 /nfs/dbraw/zinc/26/23/32/556262332.db2.gz JPFWSRHZVJYIOU-NPAAKHOSSA-N 1 0 450.667 4.986 40 0 JJABRO Cc1cc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1Cl ZINC000026781415 556262509 /nfs/dbraw/zinc/26/25/09/556262509.db2.gz DQCFNQNVXIUIDG-DEOSSOPVSA-N 1 0 451.010 4.795 40 0 JJABRO CCOc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+](C)C)cc1 ZINC000028296063 556330249 /nfs/dbraw/zinc/33/02/49/556330249.db2.gz PITGJBGALGQCMP-HXUWFJFHSA-N 1 0 458.356 4.536 40 0 JJABRO CC1=C[C@@H](C[NH+]2CCN(c3ccc(F)cc3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 ZINC000035442747 560079598 /nfs/dbraw/zinc/07/95/98/560079598.db2.gz ZKCZRUAKSXFAEW-HWBMXIPRSA-N 1 0 492.643 4.829 40 0 biogenic,in-vitro JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000008582661 562939793 /nfs/dbraw/zinc/93/97/93/562939793.db2.gz ZMHVUYNUULKBQA-JOCHJYFZSA-N 1 0 462.594 4.672 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000008686559 562952798 /nfs/dbraw/zinc/95/27/98/562952798.db2.gz IOVUNJOJGOCLHF-NRFANRHFSA-N 1 0 464.635 4.528 40 0 JJABRO Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccccc2)n1 ZINC000015672492 569602275 /nfs/dbraw/zinc/60/22/75/569602275.db2.gz FRMQLUQYMGSNKL-GPUOULLFSA-N 1 0 471.605 4.945 40 0 biogenic,in-vitro JJABRO Cc1ccc(C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cc(C)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064163767 569616347 /nfs/dbraw/zinc/61/63/47/569616347.db2.gz NWZOJQQDEHLRJJ-QHNMYUOLSA-N 1 0 491.591 4.626 40 0 JJABRO C[C@H]1C[C@@H](OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000035031533 569673850 /nfs/dbraw/zinc/67/38/50/569673850.db2.gz JPFWSRHZVJYIOU-HUROMRQRSA-N 1 0 450.667 4.986 40 0 JJABRO C[C@@H]1C[C@H](OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000035031517 569673885 /nfs/dbraw/zinc/67/38/85/569673885.db2.gz JPFWSRHZVJYIOU-MVNQZMKCSA-N 1 0 450.667 4.986 40 0 JJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]CCc4ccccc4)cc23)cc1 ZINC000035533922 569701353 /nfs/dbraw/zinc/70/13/53/569701353.db2.gz YBXFBHQZOMKHHY-UHFFFAOYSA-N 1 0 450.542 4.722 40 0 JJABRO CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000100796789 569770232 /nfs/dbraw/zinc/77/02/32/569770232.db2.gz RKMNNYCWZGTVFG-XQDVFQCSSA-N 1 0 467.698 4.557 40 0 JJABRO O=C([C@H]1CCC[N@H+](Cc2ccccc2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000038864635 569808996 /nfs/dbraw/zinc/80/89/96/569808996.db2.gz VAZJEXULZFYSNG-NDEPHWFRSA-N 1 0 453.630 4.832 40 0 JJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)CC2)cc1 ZINC000039750154 569811243 /nfs/dbraw/zinc/81/12/43/569811243.db2.gz SQDILMGVBAKUJW-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1 ZINC000039750482 569811394 /nfs/dbraw/zinc/81/13/94/569811394.db2.gz UDPVATJGKAWWJT-UHFFFAOYSA-N 1 0 481.593 4.786 40 0 JJABRO O=C(Nc1ccc(I)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039762482 569811617 /nfs/dbraw/zinc/81/16/17/569811617.db2.gz VZOJXXFJLFRHGV-UHFFFAOYSA-N 1 0 454.739 4.795 40 0 JJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)CC2)cc1 ZINC000039763448 569811796 /nfs/dbraw/zinc/81/17/96/569811796.db2.gz NQOVTENOIRYRIE-UHFFFAOYSA-N 1 0 481.593 4.786 40 0 JJABRO COc1cc2oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@@H]43)c(C)c2cc1Cl ZINC000208194654 569874893 /nfs/dbraw/zinc/87/48/93/569874893.db2.gz DCAAXUCSLBNEQL-PQWVSTDZSA-N 1 0 497.035 4.728 40 0 JJABRO O[C@@H](Cc1ccc(Br)cc1)C[N@@H+]1CCC[C@@]2(C1)Nc1ccccc1-n1cccc12 ZINC000222016211 569883802 /nfs/dbraw/zinc/88/38/02/569883802.db2.gz HMYJNANLFLYKBG-RDPSFJRHSA-N 1 0 452.396 4.560 40 0 JJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1CCC[NH+]1CCOCC1 ZINC000224429112 569944243 /nfs/dbraw/zinc/94/42/43/569944243.db2.gz IQPVNCPTUGAJCN-IZZNHLLZSA-N 1 0 493.652 4.538 40 0 JJABRO Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2)cc1 ZINC000224534034 569947567 /nfs/dbraw/zinc/94/75/67/569947567.db2.gz CXDOAODTACRFKL-UHFFFAOYSA-N 1 0 491.657 4.736 40 0 JJABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000224758358 569956343 /nfs/dbraw/zinc/95/63/43/569956343.db2.gz BLOXACNFGVYLAQ-LJAQVGFWSA-N 1 0 485.653 4.987 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)cc1C ZINC000224773610 569956978 /nfs/dbraw/zinc/95/69/78/569956978.db2.gz KJTPZTKTXCQOAF-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2C)cc1 ZINC000224777624 569957190 /nfs/dbraw/zinc/95/71/90/569957190.db2.gz BIDVOLCFWMKHFY-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1NS(=O)(=O)c1ccccc1 ZINC000224826279 569959390 /nfs/dbraw/zinc/95/93/90/569959390.db2.gz JCSAXVSNPDIVKI-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO O=C(NC[C@H]1COc2ccccc2O1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000225272578 569987312 /nfs/dbraw/zinc/98/73/12/569987312.db2.gz ZKFAOYMQHMBXPS-SANMLTNESA-N 1 0 456.586 4.711 40 0 JJABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@@H+]4CCCC[C@@H]4C)cc3)CCOCC2)cc1 ZINC000225584273 570007547 /nfs/dbraw/zinc/00/75/47/570007547.db2.gz ABYGGXYNGIWOBA-NRFANRHFSA-N 1 0 452.595 4.635 40 0 JJABRO Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cc[nH+]cc1 ZINC000225681490 570014342 /nfs/dbraw/zinc/01/43/42/570014342.db2.gz BDGLMLLLFAWKMO-UIOOFZCWSA-N 1 0 482.613 4.577 40 0 JJABRO COc1ccccc1N1CC[NH+](C[C@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1 ZINC000226070549 570035666 /nfs/dbraw/zinc/03/56/66/570035666.db2.gz CZRDXMKFGHMVFH-DEOSSOPVSA-N 1 0 498.708 4.869 40 0 JJABRO Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCCc3ccncc3)n2)o1 ZINC000230286834 570046483 /nfs/dbraw/zinc/04/64/83/570046483.db2.gz HTMLXKKCONTASJ-XZOQPEGZSA-N 1 0 455.562 4.516 40 0 JJABRO Cc1cccc(CSCCNC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000408926178 570078642 /nfs/dbraw/zinc/07/86/42/570078642.db2.gz PVWWYCGEYKVQLE-UHFFFAOYSA-N 1 0 473.686 4.976 40 0 JJABRO Cc1ccc(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)s1 ZINC000257205862 570109524 /nfs/dbraw/zinc/10/95/24/570109524.db2.gz BAWPMTPKVAVLDP-SANMLTNESA-N 1 0 490.113 4.844 40 0 JJABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409058921 570113021 /nfs/dbraw/zinc/11/30/21/570113021.db2.gz ZRBKNKCGMXJKQP-ATQAMDNPSA-O 1 0 460.985 4.788 40 0 JJABRO O=C(CN1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1nc2ccc(Cl)cc2s1 ZINC000257217038 570113240 /nfs/dbraw/zinc/11/32/40/570113240.db2.gz CXEGFRFHRJPGDE-XUZZJYLKSA-N 1 0 472.010 4.729 40 0 JJABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409060513 570113864 /nfs/dbraw/zinc/11/38/64/570113864.db2.gz UBWGGGMPXGGYLE-ATQAMDNPSA-O 1 0 460.985 4.788 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409061192 570114338 /nfs/dbraw/zinc/11/43/38/570114338.db2.gz BUQYSTBVLJUVCE-FTJBHMTQSA-O 1 0 490.027 4.511 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409061193 570114362 /nfs/dbraw/zinc/11/43/62/570114362.db2.gz BUQYSTBVLJUVCE-IZZNHLLZSA-O 1 0 490.027 4.511 40 0 JJABRO O=C(c1c[nH]nc1[C@H]1CC[N@H+](Cc2ccccc2OC2CCCC2)C1)N1CCc2ccccc2C1 ZINC000257229953 570116948 /nfs/dbraw/zinc/11/69/48/570116948.db2.gz GACRXWPQHZGFPP-DEOSSOPVSA-N 1 0 470.617 4.919 40 0 JJABRO CO[C@]1(COc2ccccc2F)CCC[N@H+](Cc2cccc(OCCCn3ccnc3)c2)CC1 ZINC000257236262 570118981 /nfs/dbraw/zinc/11/89/81/570118981.db2.gz HBJQLGFIUMEFFO-HHHXNRCGSA-N 1 0 467.585 4.941 40 0 JJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000409075171 570119680 /nfs/dbraw/zinc/11/96/80/570119680.db2.gz WXVGWDRYLDZAHH-ZMAOBILYSA-O 1 0 473.767 4.663 40 0 JJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000409075169 570119717 /nfs/dbraw/zinc/11/97/17/570119717.db2.gz WXVGWDRYLDZAHH-VZGOGJKNSA-O 1 0 473.767 4.663 40 0 JJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC2(C[C@@H](Oc3ccc(Cl)cc3)CO2)CC1 ZINC000257241201 570120460 /nfs/dbraw/zinc/12/04/60/570120460.db2.gz HXBYFWGTNPNJCU-HSZRJFAPSA-N 1 0 454.998 4.779 40 0 JJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC2(C[C@H](Oc3ccc(Cl)cc3)CO2)CC1 ZINC000257241202 570120486 /nfs/dbraw/zinc/12/04/86/570120486.db2.gz HXBYFWGTNPNJCU-QHCPKHFHSA-N 1 0 454.998 4.779 40 0 JJABRO CCN(C(=O)c1cccc(-n2nc(C)cc2C)c1)[C@@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257243437 570121045 /nfs/dbraw/zinc/12/10/45/570121045.db2.gz IGYXYVIODGOSDR-KAYWLYCHSA-N 1 0 472.633 4.994 40 0 JJABRO Cc1nccn1Cc1cccc(C(=O)N2CC[C@@H]3[C@@H]2CCCCC(=O)N3Cc2cccc(C)c2)c1 ZINC000257244793 570121438 /nfs/dbraw/zinc/12/14/38/570121438.db2.gz IMTQLMYZVSDJCZ-RRPNLBNLSA-N 1 0 470.617 4.734 40 0 JJABRO CC(C)C[C@]1(O)CCN(CC(=O)Nc2nc3ccc(Cl)cc3s2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257245730 570121685 /nfs/dbraw/zinc/12/16/85/570121685.db2.gz IQWINGIBUYTXLD-XUZZJYLKSA-N 1 0 492.016 4.958 40 0 JJABRO CCc1nccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)n1 ZINC000257247218 570122377 /nfs/dbraw/zinc/12/23/77/570122377.db2.gz IYAGCWNFTAUYGG-RUZDIDTESA-N 1 0 473.621 4.672 40 0 JJABRO COc1cccc(-c2cc(C(=O)N3[C@@H]4CCC[C@@H]5[NH2+][C@@H](C[C@@]54C)[C@@H]3Cc3ccccc3)on2)c1 ZINC000257249603 570123067 /nfs/dbraw/zinc/12/30/67/570123067.db2.gz JJAVOBJBKLPQSZ-BJZLELLRSA-N 1 0 457.574 4.707 40 0 JJABRO COc1ccccc1-c1cccc(C[N@@H+]2CCC[C@@](C)(c3nc(C)cc(C(=O)N(C)C)n3)C2)c1 ZINC000257252656 570123960 /nfs/dbraw/zinc/12/39/60/570123960.db2.gz JVPLCSRONNFQOK-MUUNZHRXSA-N 1 0 458.606 4.716 40 0 JJABRO CCn1ccnc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 ZINC000257256758 570125275 /nfs/dbraw/zinc/12/52/75/570125275.db2.gz KMTLSZMDCBWBHZ-UHFFFAOYSA-N 1 0 460.622 4.613 40 0 JJABRO CC(=O)N[C@H]1CC2(CC[NH+](Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC2)OC[C@]1(C)O ZINC000257263899 570127618 /nfs/dbraw/zinc/12/76/18/570127618.db2.gz LRXUEKVUSNFFNI-YTMVLYRLSA-N 1 0 494.676 4.574 40 0 JJABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)CCOCC2)cc1 ZINC000257266886 570128494 /nfs/dbraw/zinc/12/84/94/570128494.db2.gz MEZQTWRCJDMGBP-NRFANRHFSA-N 1 0 468.613 4.831 40 0 JJABRO CN(CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1ccccc1F ZINC000257272208 570130347 /nfs/dbraw/zinc/13/03/47/570130347.db2.gz NBLSMTRMDDHASG-HXUWFJFHSA-N 1 0 455.961 4.896 40 0 JJABRO COc1cccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3C[NH+]3CCCC3)CC2)c1 ZINC000257273091 570130632 /nfs/dbraw/zinc/13/06/32/570130632.db2.gz NFFKTWHQZZMGJI-UHFFFAOYSA-N 1 0 472.589 4.893 40 0 JJABRO CCn1cc(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c(C)n1 ZINC000257273924 570130768 /nfs/dbraw/zinc/13/07/68/570130768.db2.gz NIUGTWQPHPRJFH-UHFFFAOYSA-N 1 0 474.649 4.921 40 0 JJABRO COc1ccccc1OCC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)c(F)c1)C[N@@H+]2Cc1ccccc1 ZINC000257277914 570131996 /nfs/dbraw/zinc/13/19/96/570131996.db2.gz OAALMQRBMSLHDU-FXSPECFOSA-N 1 0 492.566 4.869 40 0 JJABRO CN1C(=O)C2(C[C@H]1Cc1ccc(F)cc1)CC[NH+](Cc1cccc(OCc3ccccn3)c1)CC2 ZINC000257285355 570134199 /nfs/dbraw/zinc/13/41/99/570134199.db2.gz PGRYBZFOOOKUEB-AREMUKBSSA-N 1 0 473.592 4.855 40 0 JJABRO C[NH+](C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 ZINC000257290960 570135879 /nfs/dbraw/zinc/13/58/79/570135879.db2.gz QFARIBZKBHYJNZ-WCCBULMPSA-N 1 0 460.615 4.501 40 0 JJABRO Cc1ccsc1C[N@@H+]1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257297029 570137639 /nfs/dbraw/zinc/13/76/39/570137639.db2.gz RFLLZUOJTKZOKA-VWLOTQADSA-N 1 0 477.070 4.928 40 0 JJABRO COc1ccc(-c2nccc([C@H]3CCCN3C(=O)C3(Cc4ccccc4)CC[NH+](C)CC3)n2)cc1 ZINC000257299950 570138325 /nfs/dbraw/zinc/13/83/25/570138325.db2.gz RSHOHYAUOWDNSM-AREMUKBSSA-N 1 0 470.617 4.770 40 0 JJABRO C[C@]12C[C@@H](Cc3ccccc3)[N@H+](Cc3ccccc3OCc3cccnc3)[C@H]1CCCC(=O)N2 ZINC000257318243 570143934 /nfs/dbraw/zinc/14/39/34/570143934.db2.gz VNBSBZQJIQGNKR-WBJKNQCFSA-N 1 0 455.602 4.905 40 0 JJABRO COCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]1CCC[C@@H]2[NH2+]Cc1cccc(OC)c1 ZINC000257321594 570144920 /nfs/dbraw/zinc/14/49/20/570144920.db2.gz WCGYPBYICRCIPP-TWZJLLKVSA-N 1 0 457.014 4.638 40 0 JJABRO COC1(COc2cccc(Cl)c2)CC[NH+](Cc2ccc(OCCCN3CCCC3=O)cc2)CC1 ZINC000257324708 570145791 /nfs/dbraw/zinc/14/57/91/570145791.db2.gz WPUAIRFARBZKNJ-UHFFFAOYSA-N 1 0 487.040 4.791 40 0 JJABRO Cc1c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[N@H+](C)[C@@H]3Cc2ccccc2)sc2[nH]cnc(=O)c12 ZINC000257329863 570147475 /nfs/dbraw/zinc/14/74/75/570147475.db2.gz XLVATKQMFCGZNU-KTZVHGMNSA-N 1 0 476.646 4.794 40 0 JJABRO O=C(C1CC[NH+](Cc2ccccn2)CC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257329818 570147545 /nfs/dbraw/zinc/14/75/45/570147545.db2.gz XLQZQLPSESQWAS-DEOSSOPVSA-N 1 0 461.997 4.768 40 0 JJABRO COC1(COc2cccc(Cl)c2)CC[NH+](Cc2ccc(OCc3nccn3C)cc2)CC1 ZINC000257331873 570148157 /nfs/dbraw/zinc/14/81/57/570148157.db2.gz XUQBRQAQERZWRD-UHFFFAOYSA-N 1 0 455.986 4.713 40 0 JJABRO C[NH+]1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@@H](Cc3nccn4cccc34)CC2)CC1 ZINC000257332308 570148224 /nfs/dbraw/zinc/14/82/24/570148224.db2.gz XWRZNCDFSPVDKW-JOCHJYFZSA-N 1 0 462.613 4.599 40 0 JJABRO CC(C)[C@@H]1C[C@@]2(CCC[N@@H+]2Cc2ccc3c(c2)n(C)c(=O)n3C)CO[C@H]1c1ccc(F)cc1 ZINC000257332346 570148340 /nfs/dbraw/zinc/14/83/40/570148340.db2.gz XWXKCUMKGSHJLQ-LNBJVWSJSA-N 1 0 451.586 4.785 40 0 JJABRO O=C1CCCC[C@]2(C[N@@H+](Cc3ccccc3OCc3ccccn3)C[C@H]2c2ccc(F)cc2)N1 ZINC000257333065 570148388 /nfs/dbraw/zinc/14/83/88/570148388.db2.gz XZZIBCFMPSXNEN-LBNVMWSVSA-N 1 0 459.565 4.828 40 0 JJABRO Cc1ccc(Cl)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000328966985 570179857 /nfs/dbraw/zinc/17/98/57/570179857.db2.gz CQCUYIBZYZATIU-UHFFFAOYSA-N 1 0 465.907 4.565 40 0 JJABRO CSc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)c1 ZINC000329032801 570182454 /nfs/dbraw/zinc/18/24/54/570182454.db2.gz QPYSSVILTHGXIK-UHFFFAOYSA-N 1 0 477.556 4.715 40 0 JJABRO COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CC3CCCCC3)on1)CC2 ZINC000015673687 291545608 /nfs/dbraw/zinc/54/56/08/291545608.db2.gz OSMJRKJESQWVCH-GMAHTHKFSA-N 1 0 495.664 4.558 40 0 biogenic,in-vitro JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375495 194110083 /nfs/dbraw/zinc/11/00/83/194110083.db2.gz NTSUBKQPODTXIK-RUZDIDTESA-N 1 0 482.588 4.926 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 ZINC000001375373 194109982 /nfs/dbraw/zinc/10/99/82/194109982.db2.gz KYDNTSUNLMFXKB-XMMPIXPASA-N 1 0 460.582 4.669 40 0 JJABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000006078324 194412001 /nfs/dbraw/zinc/41/20/01/194412001.db2.gz GJLMRNSDXHOXNI-UHFFFAOYSA-N 1 0 466.651 4.776 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=O)Nc3ccccc3OC)cc2c1 ZINC000012706650 195092990 /nfs/dbraw/zinc/09/29/90/195092990.db2.gz DEZNGPMJEUIOMM-UHFFFAOYSA-N 1 0 464.610 4.865 40 0 JJABRO O[C@H](Cc1ccc(Br)cc1)C[N@@H+]1CCC[C@]2(C1)Nc1ccccc1-n1cccc12 ZINC000057719427 195358401 /nfs/dbraw/zinc/35/84/01/195358401.db2.gz HMYJNANLFLYKBG-HYBUGGRVSA-N 1 0 452.396 4.560 40 0 JJABRO O[C@H](Cc1ccc(Br)cc1)C[N@@H+]1CCC[C@@]2(C1)Nc1ccccc1-n1cccc12 ZINC000057719439 195358426 /nfs/dbraw/zinc/35/84/26/195358426.db2.gz HMYJNANLFLYKBG-YKSBVNFPSA-N 1 0 452.396 4.560 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409051520 195502349 /nfs/dbraw/zinc/50/23/49/195502349.db2.gz ANVABNIGVTUTOD-UIOOFZCWSA-O 1 0 490.027 4.511 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409051516 195502410 /nfs/dbraw/zinc/50/24/10/195502410.db2.gz ANVABNIGVTUTOD-IZZNHLLZSA-O 1 0 490.027 4.511 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078224 520596043 /nfs/dbraw/zinc/59/60/43/520596043.db2.gz RQZCDLMLFNANQB-UHFFFAOYSA-N 1 0 466.651 4.776 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000006078229 520596468 /nfs/dbraw/zinc/59/64/68/520596468.db2.gz YBNHPDGTRHJSLE-UHFFFAOYSA-N 1 0 494.661 4.554 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078235 520596899 /nfs/dbraw/zinc/59/68/99/520596899.db2.gz MLWQLTXAASIZBV-UHFFFAOYSA-N 1 0 466.651 4.776 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000006193245 520622898 /nfs/dbraw/zinc/62/28/98/520622898.db2.gz IAAXHMMIPVGPPU-UHFFFAOYSA-N 1 0 470.708 4.815 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000006193222 520623066 /nfs/dbraw/zinc/62/30/66/520623066.db2.gz FANJLBVCSWHGGI-UHFFFAOYSA-N 1 0 464.679 4.754 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078264 520644752 /nfs/dbraw/zinc/64/47/52/520644752.db2.gz WHUGJTLOUVAHOO-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193304 520645798 /nfs/dbraw/zinc/64/57/98/520645798.db2.gz QKDCYQXTXWYYCX-UHFFFAOYSA-N 1 0 454.615 4.825 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1C ZINC000006078383 520646848 /nfs/dbraw/zinc/64/68/48/520646848.db2.gz HPXQGGJEHSTYJI-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)cc2)CC1 ZINC000020452927 521023712 /nfs/dbraw/zinc/02/37/12/521023712.db2.gz MXJDKAZINASJTP-UHFFFAOYSA-N 1 0 463.603 4.972 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006193217 521283045 /nfs/dbraw/zinc/28/30/45/521283045.db2.gz GVPSLFDQRISNPM-UHFFFAOYSA-N 1 0 480.678 4.535 40 0 JJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]Cc3cccnc3)C[C@@H](c3ccccc3)N21 ZINC000020504046 523807180 /nfs/dbraw/zinc/80/71/80/523807180.db2.gz VFDHQGGTIAPYKZ-VPIUVCPKSA-N 1 0 466.585 4.697 40 0 biogenic,in-vitro JJABRO COC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005082414 523894771 /nfs/dbraw/zinc/89/47/71/523894771.db2.gz MUCMEXXRUYKPLT-FTJBHMTQSA-N 1 0 490.669 4.743 40 0 JJABRO C[NH+](C)CCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccncc1 ZINC000006878652 524058247 /nfs/dbraw/zinc/05/82/47/524058247.db2.gz VMCYSVOTBIPMKC-UHFFFAOYSA-N 1 0 498.962 4.695 40 0 JJABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)c1 ZINC000044871711 524688765 /nfs/dbraw/zinc/68/87/65/524688765.db2.gz YZKUCXKKNVQGCK-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1 ZINC000020458498 524693366 /nfs/dbraw/zinc/69/33/66/524693366.db2.gz FGTVLQSCPMEOAN-HXUWFJFHSA-N 1 0 493.629 4.980 40 0 JJABRO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)ccc1C ZINC000044871705 525271631 /nfs/dbraw/zinc/27/16/31/525271631.db2.gz NTBFYGPRSNLBIF-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO COc1ccc2cc(C[N@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498709 525629911 /nfs/dbraw/zinc/62/99/11/525629911.db2.gz OIMBIPNWLSEUMW-HSZRJFAPSA-N 1 0 466.630 4.810 40 0 JJABRO Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1S(=O)(=O)Nc1ccccc1 ZINC000044874244 526185138 /nfs/dbraw/zinc/18/51/38/526185138.db2.gz MUTGRDZNIOARMU-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO COc1cc([C@@H]2c3cc4c(cc3O[C@H]([NH2+]C3CCCCC3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000006006707 554499456 /nfs/dbraw/zinc/49/94/56/554499456.db2.gz PDVGRMYFRCDRDU-IAVPUSHASA-N 1 0 455.551 4.850 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006193178 554517071 /nfs/dbraw/zinc/51/70/71/554517071.db2.gz YWTYAXIFHOVRLI-UHFFFAOYSA-N 1 0 498.668 4.675 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000009062824 554880375 /nfs/dbraw/zinc/88/03/75/554880375.db2.gz HGKPJYMRXSKJFH-UHFFFAOYSA-N 1 0 484.021 4.992 40 0 JJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)cc1 ZINC000009063146 554880813 /nfs/dbraw/zinc/88/08/13/554880813.db2.gz MMBGITHNQCSCJL-UHFFFAOYSA-N 1 0 463.603 4.647 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063419 554881058 /nfs/dbraw/zinc/88/10/58/554881058.db2.gz DPNWVOJJZARCKZ-UHFFFAOYSA-N 1 0 484.021 4.992 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063325 554881128 /nfs/dbraw/zinc/88/11/28/554881128.db2.gz UNLTXIBUSYCCHY-UHFFFAOYSA-N 1 0 484.021 4.992 40 0 JJABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4F)CC3)cc2)c1 ZINC000009063510 554881314 /nfs/dbraw/zinc/88/13/14/554881314.db2.gz YAERINZVWUMWTI-UHFFFAOYSA-N 1 0 481.593 4.786 40 0 JJABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498581 555422563 /nfs/dbraw/zinc/42/25/63/555422563.db2.gz SGHZPIBQZLLOBA-RUZDIDTESA-N 1 0 474.609 4.996 40 0 JJABRO COc1ccc2cc(C[N@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498708 555423665 /nfs/dbraw/zinc/42/36/65/555423665.db2.gz OIMBIPNWLSEUMW-QHCPKHFHSA-N 1 0 466.630 4.810 40 0 JJABRO Cc1cc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498873 555425552 /nfs/dbraw/zinc/42/55/52/555425552.db2.gz MWQIVRNBSVSSJW-ZCYQVOJMSA-N 1 0 478.641 4.625 40 0 JJABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498966 555426920 /nfs/dbraw/zinc/42/69/20/555426920.db2.gz XQMGRZQQEQFLPT-RUZDIDTESA-N 1 0 474.609 4.915 40 0 JJABRO CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501091 555447241 /nfs/dbraw/zinc/44/72/41/555447241.db2.gz NZJUJTGIPKBIGP-ZEQRLZLVSA-N 1 0 478.641 4.596 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501168 555448358 /nfs/dbraw/zinc/44/83/58/555448358.db2.gz GDRDCNSWGPTGOJ-XMMPIXPASA-N 1 0 460.582 4.750 40 0 JJABRO COc1ccc(CC[NH2+]Cc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1OC ZINC000013564739 555499778 /nfs/dbraw/zinc/49/97/78/555499778.db2.gz FYQCRKQFKIERKE-UHFFFAOYSA-N 1 0 498.558 4.869 40 0 JJABRO Cc1ccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000010111210 555622428 /nfs/dbraw/zinc/62/24/28/555622428.db2.gz BEENKSWNIVVXKI-UHFFFAOYSA-N 1 0 492.085 4.534 40 0 JJABRO C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1cc3nc(-c4ccc5ccccc5c4)cc(C(F)(F)F)n3n1)C2 ZINC000013959832 555662665 /nfs/dbraw/zinc/66/26/65/555662665.db2.gz NAXMFPYPPUSUJN-IHWFROFDSA-N 1 0 479.506 4.923 40 0 JJABRO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)c1 ZINC000010335194 555690096 /nfs/dbraw/zinc/69/00/96/555690096.db2.gz KROGOTDEOQKNLU-UHFFFAOYSA-N 1 0 463.603 4.952 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010358687 555696216 /nfs/dbraw/zinc/69/62/16/555696216.db2.gz LWGMZVDRKHXRKV-UHFFFAOYSA-N 1 0 467.566 4.865 40 0 JJABRO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022074060 555870652 /nfs/dbraw/zinc/87/06/52/555870652.db2.gz SASKBIODMVQGFH-UHFFFAOYSA-N 1 0 497.861 4.892 40 0 JJABRO Clc1ccc(COc2ccc(C[NH2+]CCSc3nnnn3-c3ccccc3)cc2)cc1 ZINC000022107748 555874358 /nfs/dbraw/zinc/87/43/58/555874358.db2.gz BHUFPSUTYZCXMZ-UHFFFAOYSA-N 1 0 451.983 4.777 40 0 JJABRO COc1cc(C[NH2+][C@@H](C)[C@@H](O)c2ccccc2)cc(Br)c1OCc1cccnc1 ZINC000022107355 555874388 /nfs/dbraw/zinc/87/43/88/555874388.db2.gz RUHSCLXWFNNDHU-KSFYIVLOSA-N 1 0 457.368 4.643 40 0 JJABRO CCOc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1Cl ZINC000022109291 555876200 /nfs/dbraw/zinc/87/62/00/555876200.db2.gz UCNSJZJXAHJQDS-UHFFFAOYSA-N 1 0 482.437 4.767 40 0 JJABRO O[C@@]1(c2ccc(Br)cc2)CN(c2ccc(Br)cc2)C2=[N+]1CCCCC2 ZINC000022408047 555929945 /nfs/dbraw/zinc/92/99/45/555929945.db2.gz NYBOQTNJWDENMK-HXUWFJFHSA-N 1 0 465.209 4.862 40 0 JJABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 ZINC000016681597 556151221 /nfs/dbraw/zinc/15/12/21/556151221.db2.gz DTDYUMGAGAGSGO-MRXNPFEDSA-N 1 0 494.419 4.718 40 0 JJABRO CC[NH+]1CCN(c2ccc(NC(=O)c3cc(Br)cc(Br)c3OC)cc2)CC1 ZINC000032125286 556429305 /nfs/dbraw/zinc/42/93/05/556429305.db2.gz STSTXWTVKOXQRL-UHFFFAOYSA-N 1 0 497.231 4.614 40 0 JJABRO CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2c1cc(C(CC)CC)nc(-c2ccncc2)n1 ZINC000008622905 560107680 /nfs/dbraw/zinc/10/76/80/560107680.db2.gz SKYPPTVOIWRULB-BDTNDASRSA-N 1 0 451.615 4.756 40 0 biogenic,in-vitro JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000008586260 562940899 /nfs/dbraw/zinc/94/08/99/562940899.db2.gz ZMHVUYNUULKBQA-QFIPXVFZSA-N 1 0 462.594 4.672 40 0 JJABRO Cc1nc(-c2ccc(F)cc2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)n1 ZINC000008622897 565096707 /nfs/dbraw/zinc/09/67/07/565096707.db2.gz PQMVEYBRJZQPHF-PMOQBDJRSA-N 1 0 452.574 4.828 40 0 biogenic,in-vitro JJABRO CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000059559133 569606796 /nfs/dbraw/zinc/60/67/96/569606796.db2.gz HHJLQNOHXCFCOZ-UHFFFAOYSA-N 1 0 488.657 4.924 40 0 JJABRO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937053 569638343 /nfs/dbraw/zinc/63/83/43/569638343.db2.gz BPNRXOXVHNOBGE-RCZVLFRGSA-N 1 0 478.641 4.596 40 0 JJABRO CC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937035 569638435 /nfs/dbraw/zinc/63/84/35/569638435.db2.gz DXRDHHJJYSLTAL-NOZRDPDXSA-N 1 0 478.641 4.596 40 0 JJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccc(C)cc4)cc23)cc1OC ZINC000072336314 569703400 /nfs/dbraw/zinc/70/34/00/569703400.db2.gz ORICDXNYULBXEU-UHFFFAOYSA-N 1 0 480.568 4.996 40 0 JJABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000038753871 569806698 /nfs/dbraw/zinc/80/66/98/569806698.db2.gz FOSORTMWKCWIHT-LJQANCHMSA-N 1 0 464.031 4.525 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000039767339 569811793 /nfs/dbraw/zinc/81/17/93/569811793.db2.gz BSXKCBQLQHQUNF-UHFFFAOYSA-N 1 0 463.603 4.647 40 0 JJABRO Cc1ccc(Cl)cc1N1CC[NH+](C[C@@H](O)COCC(c2ccccc2)c2ccccc2)CC1 ZINC000040373124 569824255 /nfs/dbraw/zinc/82/42/55/569824255.db2.gz HJVIIKVAIIXPLD-AREMUKBSSA-N 1 0 465.037 4.980 40 0 JJABRO CC(C)c1ccc(OCCOC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000040373389 569824263 /nfs/dbraw/zinc/82/42/63/569824263.db2.gz MENROGNCVITXEV-LJAQVGFWSA-N 1 0 488.672 4.974 40 0 JJABRO Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1NS(=O)(=O)c1ccccc1 ZINC000044874592 569839651 /nfs/dbraw/zinc/83/96/51/569839651.db2.gz VNSXJODTJNUEEF-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(C[N@@H+]3CCC[C@H]3CO)cc2)c1 ZINC000169340196 569868237 /nfs/dbraw/zinc/86/82/37/569868237.db2.gz NPUXORBZRBIOMQ-VWLOTQADSA-N 1 0 465.615 4.505 40 0 JJABRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)/C(=C\c1c[nH]c2ccccc12)NC(=O)c1ccccc1 ZINC000211522836 569876209 /nfs/dbraw/zinc/87/62/09/569876209.db2.gz SDLLZOWNFWBEEQ-TURZUDJPSA-N 1 0 478.596 4.720 40 0 JJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223091777 569899185 /nfs/dbraw/zinc/89/91/85/569899185.db2.gz SIWLFQNDAXUWTH-IZZNHLLZSA-N 1 0 481.710 4.527 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 ZINC000223217253 569903806 /nfs/dbraw/zinc/90/38/06/569903806.db2.gz AASCQXDZBLYXMB-YADHBBJMSA-N 1 0 458.006 4.589 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 ZINC000223217366 569903807 /nfs/dbraw/zinc/90/38/07/569903807.db2.gz AASCQXDZBLYXMB-FGZHOGPDSA-N 1 0 458.006 4.589 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)c2)cc1 ZINC000224668181 569952913 /nfs/dbraw/zinc/95/29/13/569952913.db2.gz HQJKWSCMYZXUJF-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO Cc1cc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)ccc1NS(=O)(=O)c1ccccc1 ZINC000224668702 569952967 /nfs/dbraw/zinc/95/29/67/569952967.db2.gz SOPWBFIZHMPBKE-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)cc1 ZINC000224773484 569957025 /nfs/dbraw/zinc/95/70/25/569957025.db2.gz DKQRGILGRWAEAR-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CCN(Cc2ccc(Br)cc2)CC1 ZINC000224839885 569959880 /nfs/dbraw/zinc/95/98/80/569959880.db2.gz SKXNOAXPXOCWHD-UHFFFAOYSA-N 1 0 484.482 4.963 40 0 JJABRO Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)c2)cc1 ZINC000224848692 569960286 /nfs/dbraw/zinc/96/02/86/569960286.db2.gz ZLVGBCOICYJBMH-UHFFFAOYSA-N 1 0 491.657 4.736 40 0 JJABRO O=C(c1ccccc1I)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2 ZINC000408607225 569971351 /nfs/dbraw/zinc/97/13/51/569971351.db2.gz JZZUZYOHWFPORS-UHFFFAOYSA-N 1 0 474.386 4.810 40 0 JJABRO CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)cc1OC ZINC000225179750 569980572 /nfs/dbraw/zinc/98/05/72/569980572.db2.gz KERHBMQXHLNYHE-IZZNHLLZSA-N 1 0 498.612 4.802 40 0 JJABRO COc1cc(C[NH+]2CCC(NC(=S)Nc3ccc(C)cc3Cl)CC2)cc(OC)c1OC ZINC000225227662 569984098 /nfs/dbraw/zinc/98/40/98/569984098.db2.gz YANMMWWZEHSHQJ-UHFFFAOYSA-N 1 0 464.031 4.625 40 0 JJABRO Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCCNc2cc(C)[nH+]c3ccccc23)n1 ZINC000225228406 569984165 /nfs/dbraw/zinc/98/41/65/569984165.db2.gz BUFMNUJPDVUYDH-UHFFFAOYSA-N 1 0 461.570 4.923 40 0 JJABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4CCCCCC4)cc3)CCOCC2)cc1 ZINC000225584368 570007526 /nfs/dbraw/zinc/00/75/26/570007526.db2.gz FVZOTQWTOYKDOX-UHFFFAOYSA-N 1 0 452.595 4.637 40 0 JJABRO Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)c1 ZINC000225642973 570011754 /nfs/dbraw/zinc/01/17/54/570011754.db2.gz HLWSKZHGWYOUHW-FTJBHMTQSA-N 1 0 482.613 4.577 40 0 JJABRO COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@H]4CCC[N@H+](Cc5ccccc5)C4)cc32)cc1 ZINC000225901443 570026544 /nfs/dbraw/zinc/02/65/44/570026544.db2.gz QTUHTQCAKUWRCK-DEOSSOPVSA-N 1 0 469.585 4.749 40 0 JJABRO COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCC[N@H+](Cc5ccccc5)C4)cc32)cc1 ZINC000225901427 570026563 /nfs/dbraw/zinc/02/65/63/570026563.db2.gz QTUHTQCAKUWRCK-XMMPIXPASA-N 1 0 469.585 4.749 40 0 JJABRO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@H](c2ccccc2)C1C(=O)OCC ZINC000408992670 570094595 /nfs/dbraw/zinc/09/45/95/570094595.db2.gz UPAMHMJKAGUFGR-OAQYLSRUSA-N 1 0 457.983 4.858 40 0 JJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000253500369 570101508 /nfs/dbraw/zinc/10/15/08/570101508.db2.gz IAHAHKQNCYDOBU-ISKFKSNPSA-N 1 0 464.614 4.556 40 0 JJABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](CC)c3nnnn3C[C@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000253500595 570102142 /nfs/dbraw/zinc/10/21/42/570102142.db2.gz XWPKXZJYYWRRHC-ILBGXUMGSA-N 1 0 478.641 4.954 40 0 JJABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)COc4ccccc4)C[C@@H]32)cc1OC ZINC000257204154 570109171 /nfs/dbraw/zinc/10/91/71/570109171.db2.gz ATFXJWWPLQQSRO-ZONZVBGPSA-N 1 0 486.612 4.599 40 0 JJABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409056987 570112213 /nfs/dbraw/zinc/11/22/13/570112213.db2.gz FXLXEVOROJPPCQ-YIGBJAPESA-O 1 0 487.794 4.971 40 0 JJABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCC[N@@H+]3CCCC[C@H]3C)CCOCC2)c1 ZINC000257217785 570113445 /nfs/dbraw/zinc/11/34/45/570113445.db2.gz DAPBQWOUNUPFDN-OAQYLSRUSA-N 1 0 468.613 4.831 40 0 JJABRO CC1(C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257220023 570114159 /nfs/dbraw/zinc/11/41/59/570114159.db2.gz DJFGKVXRKCRICQ-RUZDIDTESA-N 1 0 457.618 4.555 40 0 JJABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409062293 570114945 /nfs/dbraw/zinc/11/49/45/570114945.db2.gz RJPVHLICZBZJTC-DOYIBCCVSA-O 1 0 464.948 4.619 40 0 JJABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409062721 570115211 /nfs/dbraw/zinc/11/52/11/570115211.db2.gz ZRXCYWZIFSUJPH-YIGBJAPESA-O 1 0 487.794 4.971 40 0 JJABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409062718 570115217 /nfs/dbraw/zinc/11/52/17/570115217.db2.gz ZRXCYWZIFSUJPH-MBVXVFGZSA-O 1 0 487.794 4.971 40 0 JJABRO NC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCC[N@@H+]2Cc2ccccc2-c2ccccc2F)c1 ZINC000257231277 570117409 /nfs/dbraw/zinc/11/74/09/570117409.db2.gz GGABEGNDINPIFO-RUZDIDTESA-N 1 0 467.548 4.968 40 0 JJABRO CC1(C(=O)N2CCC[C@]3(C[C@@H](Oc4ccccc4Cl)CO3)C2)CC[NH+](C2CCCC2)CC1 ZINC000257233857 570118179 /nfs/dbraw/zinc/11/81/79/570118179.db2.gz GRAZASQEAWDFIJ-RLWLMLJZSA-N 1 0 461.046 4.914 40 0 JJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000409072704 570118941 /nfs/dbraw/zinc/11/89/41/570118941.db2.gz RWBGSFZLHQYUAF-ZMAOBILYSA-O 1 0 473.767 4.663 40 0 JJABRO C[N@H+](Cc1ccccc1)[C@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)c2)C[C@@H]1NC(=O)OC(C)(C)C ZINC000257236235 570119001 /nfs/dbraw/zinc/11/90/01/570119001.db2.gz HBHRVJXHYFUJBU-FNAHDJPLSA-N 1 0 480.527 4.611 40 0 JJABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409073771 570119139 /nfs/dbraw/zinc/11/91/39/570119139.db2.gz SYRIICGXUCKYCM-XQJDIBTISA-O 1 0 467.376 4.626 40 0 JJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409074519 570119458 /nfs/dbraw/zinc/11/94/58/570119458.db2.gz VAEUMOSTGDZTHX-VZGOGJKNSA-O 1 0 473.767 4.663 40 0 JJABRO C[C@]1(O)CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257241153 570120522 /nfs/dbraw/zinc/12/05/22/570120522.db2.gz HWUSZJIBAXCQRZ-AHWVRZQESA-N 1 0 466.965 4.975 40 0 JJABRO CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)n1 ZINC000257247219 570122276 /nfs/dbraw/zinc/12/22/76/570122276.db2.gz IYAGCWNFTAUYGG-VWLOTQADSA-N 1 0 473.621 4.672 40 0 JJABRO Cc1ccc(=O)n(CCCOc2ccc(C[NH+]3CCC(O)(COc4cccc(Cl)c4)CC3)cc2)c1 ZINC000257264026 570127678 /nfs/dbraw/zinc/12/76/78/570127678.db2.gz LSOGPHPCQYGNNJ-UHFFFAOYSA-N 1 0 497.035 4.685 40 0 JJABRO COc1ccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3ccccc3C[NH+]3CCCC3)C2)cc1 ZINC000257266512 570128397 /nfs/dbraw/zinc/12/83/97/570128397.db2.gz MDIGWZCKKWFUPH-JOCHJYFZSA-N 1 0 472.589 4.893 40 0 JJABRO CCN(C(=O)c1cccc(Nc2ncccn2)c1)[C@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257271026 570129841 /nfs/dbraw/zinc/12/98/41/570129841.db2.gz MWNNDPZENYOSRL-DQEYMECFSA-N 1 0 471.605 4.725 40 0 JJABRO C[N@@H+]1CCC[C@@](CCCc2cnccn2)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)C1 ZINC000257275415 570131210 /nfs/dbraw/zinc/13/12/10/570131210.db2.gz NPHVFRHGKRHLBF-GDLZYMKVSA-N 1 0 471.649 4.541 40 0 JJABRO C[N@@H+]1CCC[C@@](CCCc2cnccn2)(C(=O)N2CCC(Cc3cccc4cccnc43)CC2)C1 ZINC000257281037 570132987 /nfs/dbraw/zinc/13/29/87/570132987.db2.gz ONJPGSBWMOHNQZ-GDLZYMKVSA-N 1 0 471.649 4.541 40 0 JJABRO CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(CC(=O)Nc4cn(CC)nc4C)CC3)CO[C@H]21 ZINC000257283903 570133823 /nfs/dbraw/zinc/13/38/23/570133823.db2.gz PAKVOSHGJZSVBX-SQJMNOBHSA-N 1 0 496.652 4.580 40 0 JJABRO C[N@@H+](Cc1ccc(OCc2ccccn2)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257300585 570138614 /nfs/dbraw/zinc/13/86/14/570138614.db2.gz RUXCCWMOTLKIDE-FQEVSTJZSA-N 1 0 470.495 4.522 40 0 JJABRO CC[NH+]1CCN(CCC(=O)NCC2(c3ccc(-c4ccccc4OC)cc3)CCCCC2)CC1 ZINC000257305090 570139887 /nfs/dbraw/zinc/13/98/87/570139887.db2.gz SOKBTZPHLFJROR-UHFFFAOYSA-N 1 0 463.666 4.708 40 0 JJABRO COc1cc(C[NH+]2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCn1cccn1 ZINC000257305933 570140170 /nfs/dbraw/zinc/14/01/70/570140170.db2.gz SSDSFYTTWCPGTB-UHFFFAOYSA-N 1 0 479.621 4.648 40 0 JJABRO O=C1CCCC[C@]2(C[N@@H+](Cc3cccc(Oc4ncccn4)c3)C[C@H]2c2cc(F)cc(F)c2)N1 ZINC000257311958 570142028 /nfs/dbraw/zinc/14/20/28/570142028.db2.gz ULTMPTBWDNYSSP-JYFHCDHNSA-N 1 0 464.516 4.576 40 0 JJABRO Cc1ccsc1C[N@H+]1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257323006 570145322 /nfs/dbraw/zinc/14/53/22/570145322.db2.gz WIJRFPTUYIFTKR-AREMUKBSSA-N 1 0 490.113 4.844 40 0 JJABRO Cc1sc(NC(=O)CN2CC[C@]3(CCCO3)[C@H](OCc3ccccc3)C2)nc1-c1ccccc1 ZINC000257326908 570146514 /nfs/dbraw/zinc/14/65/14/570146514.db2.gz WZBSEXCBZNQHBK-YIXXDRMTSA-N 1 0 477.630 4.897 40 0 JJABRO COc1ccc(C[NH+]2CCC(COc3cccc(Cl)c3)(OC)CC2)cc1OCCn1ccnc1 ZINC000257328174 570146875 /nfs/dbraw/zinc/14/68/75/570146875.db2.gz XEMCURBJMQGNJS-UHFFFAOYSA-N 1 0 486.012 4.684 40 0 JJABRO C[NH+](C)CCOc1cccc(C(=O)N2CCC[C@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1 ZINC000257328964 570147264 /nfs/dbraw/zinc/14/72/64/570147264.db2.gz XHUUJOCVVHALHU-QHCPKHFHSA-N 1 0 450.970 4.715 40 0 JJABRO COCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]1CCC[C@@H]2[NH2+]CCc1ccc(F)cc1 ZINC000257334457 570148853 /nfs/dbraw/zinc/14/88/53/570148853.db2.gz YFYYTHPPCLTMOF-TWZJLLKVSA-N 1 0 459.005 4.811 40 0 JJABRO COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](Cc4ccccc4OCc4cccnc4)C[C@@H]32)cc1 ZINC000257335749 570149220 /nfs/dbraw/zinc/14/92/20/570149220.db2.gz YLQYWGOYRWIRPX-JCYYIGJDSA-N 1 0 471.601 4.506 40 0 JJABRO Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3Cn3ccnc3)CC2)cc1 ZINC000257337242 570149568 /nfs/dbraw/zinc/14/95/68/570149568.db2.gz YRZPVOZAVGGJDF-UHFFFAOYSA-N 1 0 453.546 4.842 40 0 JJABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 ZINC000260763806 570157107 /nfs/dbraw/zinc/15/71/07/570157107.db2.gz GKOMXUHDJSGDDF-VWLOTQADSA-N 1 0 485.694 4.654 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)n1 ZINC000328974883 570180073 /nfs/dbraw/zinc/18/00/73/570180073.db2.gz FHILBOXUIRIASV-UHFFFAOYSA-N 1 0 465.907 4.647 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2ccc(F)cc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328983316 570180525 /nfs/dbraw/zinc/18/05/25/570180525.db2.gz HGGJHGSLEVYPTL-UHFFFAOYSA-N 1 0 483.897 4.786 40 0 JJABRO Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000328992568 570180831 /nfs/dbraw/zinc/18/08/31/570180831.db2.gz IWYDFSVIUFFUNC-UHFFFAOYSA-N 1 0 499.459 4.930 40 0 JJABRO Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)cc1Cl ZINC000328999272 570181039 /nfs/dbraw/zinc/18/10/39/570181039.db2.gz JVMGVALQVAJCGG-UHFFFAOYSA-N 1 0 465.907 4.565 40 0 JJABRO Cc1ccc(Cl)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000329063314 570183393 /nfs/dbraw/zinc/18/33/93/570183393.db2.gz XCHYUADABTVDRB-UHFFFAOYSA-N 1 0 479.934 4.955 40 0 JJABRO CC(C)(C)c1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)NCc3ccc4c(c3)OCO4)no2)cc1 ZINC000015673753 291538304 /nfs/dbraw/zinc/53/83/04/291538304.db2.gz UFFQQUYXGMPFSN-VXKWHMMOSA-N 1 0 489.616 4.843 40 0 biogenic,in-vitro JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000001332278 194090937 /nfs/dbraw/zinc/09/09/37/194090937.db2.gz OQAJZCNVDQLELJ-QHCPKHFHSA-N 1 0 466.626 4.967 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375509 194110274 /nfs/dbraw/zinc/11/02/74/194110274.db2.gz MKPWCGPAOGRNJI-QHCPKHFHSA-N 1 0 488.617 4.988 40 0 JJABRO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374622 194108970 /nfs/dbraw/zinc/10/89/70/194108970.db2.gz GSZSNYUWZNBTGD-QFIPXVFZSA-N 1 0 452.603 4.564 40 0 JJABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374710 194109108 /nfs/dbraw/zinc/10/91/08/194109108.db2.gz ORRUACAFTXQYNM-XMMPIXPASA-N 1 0 474.609 4.740 40 0 JJABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374643 194109122 /nfs/dbraw/zinc/10/91/22/194109122.db2.gz LACJFDVDZBJVIS-QHCPKHFHSA-N 1 0 466.630 4.954 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375143 194109616 /nfs/dbraw/zinc/10/96/16/194109616.db2.gz HXZYDNPBKDBGCP-SANMLTNESA-N 1 0 482.588 4.926 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000012635637 195067409 /nfs/dbraw/zinc/06/74/09/195067409.db2.gz GQKWIPHGSAWHFL-QFIPXVFZSA-N 1 0 478.662 4.837 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012709783 195094542 /nfs/dbraw/zinc/09/45/42/195094542.db2.gz PJKDGYJWMYTJQD-OAQYLSRUSA-N 1 0 499.011 4.717 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012706565 195092959 /nfs/dbraw/zinc/09/29/59/195092959.db2.gz HUDOGQYSCHDRKM-QFIPXVFZSA-N 1 0 462.594 4.672 40 0 JJABRO COc1ccc(C[NH2+]Cc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1 ZINC000057721086 195358450 /nfs/dbraw/zinc/35/84/50/195358450.db2.gz QCXYXRCNSNYNDK-UHFFFAOYSA-N 1 0 454.505 4.818 40 0 JJABRO COc1ccc(C[NH2+]Cc2cc3c(-c4ccc(F)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1 ZINC000057720933 195358456 /nfs/dbraw/zinc/35/84/56/195358456.db2.gz BZTVFTVWOIRRPS-UHFFFAOYSA-N 1 0 454.505 4.818 40 0 JJABRO O=C(Nc1ccccc1)Nc1ccc2c(c1)c(-c1ccc(F)cc1)nn2CC1(O)CC[NH2+]CC1 ZINC000057775041 195360513 /nfs/dbraw/zinc/36/05/13/195360513.db2.gz QDNGKJCLIWHGCD-UHFFFAOYSA-N 1 0 459.525 4.601 40 0 JJABRO C[C@H]1C[NH+](C[C@@H]2CCCN2Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)C[C@H](C)O1 ZINC000058162838 195369336 /nfs/dbraw/zinc/36/93/36/195369336.db2.gz USRYDXBWELCXLL-SKPFHBQLSA-N 1 0 481.641 4.740 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006193251 521284061 /nfs/dbraw/zinc/28/40/61/521284061.db2.gz OCEOJKIWMIADRI-UHFFFAOYSA-N 1 0 486.707 4.597 40 0 JJABRO CCOc1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006134487 521551807 /nfs/dbraw/zinc/55/18/07/521551807.db2.gz MKVABNROWPFTMT-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501090 522980022 /nfs/dbraw/zinc/98/00/22/522980022.db2.gz NZJUJTGIPKBIGP-BJKOFHAPSA-N 1 0 478.641 4.596 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)N[C@H](C)c3ccccc3)cc2c1 ZINC000006197735 524057668 /nfs/dbraw/zinc/05/76/68/524057668.db2.gz JUDWYDCPUNDODZ-HXUWFJFHSA-N 1 0 464.679 4.870 40 0 JJABRO Cc1cccc(NC(=S)N(Cc2cc3cc(C)ccc3n3nnnc23)CC(C)(C)C[NH+](C)C)c1 ZINC000013568281 524666774 /nfs/dbraw/zinc/66/67/74/524666774.db2.gz ADXCWUXVOIMOBA-UHFFFAOYSA-N 1 0 475.666 4.681 40 0 JJABRO CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000044873971 525156257 /nfs/dbraw/zinc/15/62/57/525156257.db2.gz RHCYQGFTYWEXPO-UHFFFAOYSA-N 1 0 491.657 4.569 40 0 JJABRO CCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCC3)cc2)cc1Br ZINC000005949329 554498251 /nfs/dbraw/zinc/49/82/51/554498251.db2.gz AWPFJWBLEXCAJS-UHFFFAOYSA-N 1 0 462.413 4.570 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006193171 554517062 /nfs/dbraw/zinc/51/70/62/554517062.db2.gz PHAPIAHJTZUBGY-UHFFFAOYSA-N 1 0 482.669 4.893 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000006193186 554517072 /nfs/dbraw/zinc/51/70/72/554517072.db2.gz BXMWPZNPJNXVNW-UHFFFAOYSA-N 1 0 494.705 4.762 40 0 JJABRO CC(C)CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)c1ccc(C[NH+]2CCCCC2)o1 ZINC000006552198 554551167 /nfs/dbraw/zinc/55/11/67/554551167.db2.gz SDEKEKLLLPTMQY-FQEVSTJZSA-N 1 0 457.590 4.598 40 0 JJABRO COc1ccc(OC)c(-c2csc(N(CCC[NH+](C)C)C(=O)COc3ccc(Cl)cc3)n2)c1 ZINC000006878624 554560223 /nfs/dbraw/zinc/56/02/23/554560223.db2.gz GBAOXIOFNDRZRH-UHFFFAOYSA-N 1 0 490.025 4.844 40 0 JJABRO CCC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013499370 555430895 /nfs/dbraw/zinc/43/08/95/555430895.db2.gz FVAUECURARIGRD-DEOSSOPVSA-N 1 0 464.614 4.924 40 0 JJABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500107 555436541 /nfs/dbraw/zinc/43/65/41/555436541.db2.gz SKAZZRNLDNHDKR-HSZRJFAPSA-N 1 0 460.582 4.750 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013500281 555438593 /nfs/dbraw/zinc/43/85/93/555438593.db2.gz TXPOSNDPQDAETP-QHCPKHFHSA-N 1 0 466.630 4.810 40 0 JJABRO Cc1cccc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500615 555442224 /nfs/dbraw/zinc/44/22/24/555442224.db2.gz SDVUNVKWLFGIFK-DEOSSOPVSA-N 1 0 460.582 4.606 40 0 JJABRO CC(C)[C@H](c1nnnn1C1CCCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500686 555442960 /nfs/dbraw/zinc/44/29/60/555442960.db2.gz FAANZFNZHNECPM-RUZDIDTESA-N 1 0 492.624 4.890 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501169 555448304 /nfs/dbraw/zinc/44/83/04/555448304.db2.gz GDRDCNSWGPTGOJ-DEOSSOPVSA-N 1 0 460.582 4.750 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCC[N@@H+]3CC)C(=O)Nc3ccc(C)cc3)cc2c1 ZINC000013511792 555483484 /nfs/dbraw/zinc/48/34/84/555483484.db2.gz JJLLSTLELWEQNB-QHCPKHFHSA-N 1 0 462.594 4.754 40 0 JJABRO O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000013672947 555564583 /nfs/dbraw/zinc/56/45/83/555564583.db2.gz GCVKHSKHDUQVIU-UHFFFAOYSA-N 1 0 498.476 4.571 40 0 JJABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000020108938 555644334 /nfs/dbraw/zinc/64/43/34/555644334.db2.gz IERQGEFGWLUNBE-LJQANCHMSA-N 1 0 464.031 4.525 40 0 JJABRO O=C(NCCC[NH+]1CCCCC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000010278327 555671670 /nfs/dbraw/zinc/67/16/70/555671670.db2.gz PBXPAYRXAFUENB-UHFFFAOYSA-N 1 0 491.657 4.688 40 0 JJABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1)c1cccc(Cl)c1Cl ZINC000010279468 555671946 /nfs/dbraw/zinc/67/19/46/555671946.db2.gz KTJMSZDWQQKEOX-UHFFFAOYSA-N 1 0 498.476 4.565 40 0 JJABRO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022074094 555870984 /nfs/dbraw/zinc/87/09/84/555870984.db2.gz FHGUGPONSOJXAB-UHFFFAOYSA-N 1 0 453.410 4.783 40 0 JJABRO COc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000022108804 555875543 /nfs/dbraw/zinc/87/55/43/555875543.db2.gz MWWHJOOWZDDQKZ-UHFFFAOYSA-N 1 0 461.591 4.522 40 0 JJABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(F)cc1 ZINC000022108838 555875618 /nfs/dbraw/zinc/87/56/18/555875618.db2.gz ISZBONGOUNIDGS-UHFFFAOYSA-N 1 0 479.581 4.661 40 0 JJABRO COc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccc(F)cc1 ZINC000022108864 555875651 /nfs/dbraw/zinc/87/56/51/555875651.db2.gz MGUAFEFONWTCMF-UHFFFAOYSA-N 1 0 479.581 4.661 40 0 JJABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1cccc(C)c1 ZINC000022109065 555875863 /nfs/dbraw/zinc/87/58/63/555875863.db2.gz JVXFCJJHMKASRU-UHFFFAOYSA-N 1 0 475.618 4.830 40 0 JJABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](CC)c3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000013063670 556260771 /nfs/dbraw/zinc/26/07/71/556260771.db2.gz XWPKXZJYYWRRHC-ZCYQVOJMSA-N 1 0 478.641 4.542 40 0 JJABRO CC[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013064046 556261501 /nfs/dbraw/zinc/26/15/01/556261501.db2.gz WBMRBCYTCCIQRH-DEOSSOPVSA-N 1 0 464.614 4.924 40 0 JJABRO CC[NH+](CC)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(OC)cc1 ZINC000028296104 556330576 /nfs/dbraw/zinc/33/05/76/556330576.db2.gz MMXFSSXABAUNIK-OAQYLSRUSA-N 1 0 472.383 4.926 40 0 JJABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000252257169 560040739 /nfs/dbraw/zinc/04/07/39/560040739.db2.gz NCALAYAMQHIWMN-VWQFJMCTSA-N 1 0 464.606 4.799 40 0 biogenic,in-vitro JJABRO CC1=C[C@@H](C[NH+]2CCC(O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000035442676 560079735 /nfs/dbraw/zinc/07/97/35/560079735.db2.gz VKJNOWRAGASKQK-HWBMXIPRSA-N 1 0 452.643 4.656 40 0 biogenic,in-vitro JJABRO Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1cccs1 ZINC000008635464 565099194 /nfs/dbraw/zinc/09/91/94/565099194.db2.gz PCWWVOQRSCWIAS-WWNPGLIZSA-N 1 0 456.615 4.910 40 0 biogenic,in-vitro JJABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000033937297 569638810 /nfs/dbraw/zinc/63/88/10/569638810.db2.gz JAXYRMNIPTUFFH-RPWUZVMVSA-N 1 0 478.641 4.596 40 0 JJABRO Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000039757328 569811512 /nfs/dbraw/zinc/81/15/12/569811512.db2.gz SGTZLCCDZUHYGC-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 ZINC000223237098 569904505 /nfs/dbraw/zinc/90/45/05/569904505.db2.gz MBADNRVYEPRAAB-FGZHOGPDSA-N 1 0 484.467 4.559 40 0 JJABRO Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)ccc1Cl ZINC000223239697 569904538 /nfs/dbraw/zinc/90/45/38/569904538.db2.gz ALHFAKAZFYRGJP-DHIUTWEWSA-N 1 0 454.043 4.758 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223260016 569905245 /nfs/dbraw/zinc/90/52/45/569905245.db2.gz DMGBFWQURPALQU-RTWAWAEBSA-N 1 0 460.434 4.713 40 0 JJABRO O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000224576478 569949223 /nfs/dbraw/zinc/94/92/23/569949223.db2.gz OJKACYNVDCPHJD-UHFFFAOYSA-N 1 0 497.683 4.904 40 0 JJABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000224591668 569949820 /nfs/dbraw/zinc/94/98/20/569949820.db2.gz UMBNXRQWQDZXFK-GDLZYMKVSA-N 1 0 485.653 4.987 40 0 JJABRO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)c1 ZINC000224608096 569950531 /nfs/dbraw/zinc/95/05/31/569950531.db2.gz IAVCXKYQULAOKJ-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000224786712 569957561 /nfs/dbraw/zinc/95/75/61/569957561.db2.gz RENKODAHTVNKGQ-UHFFFAOYSA-N 1 0 484.021 4.667 40 0 JJABRO Cc1cc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000224826481 569959415 /nfs/dbraw/zinc/95/94/15/569959415.db2.gz XWPGCWDGAIXECM-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO COc1cc(C[NH+]2CCC(NC(=S)Nc3ccc(Cl)cc3Cl)CC2)cc(OC)c1OC ZINC000225227555 569984089 /nfs/dbraw/zinc/98/40/89/569984089.db2.gz PBHDWRIMRKBLRE-UHFFFAOYSA-N 1 0 484.449 4.970 40 0 JJABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 ZINC000225574191 570006821 /nfs/dbraw/zinc/00/68/21/570006821.db2.gz RRJNZTDTNONSKH-NHCUHLMSSA-N 1 0 454.586 4.869 40 0 JJABRO COc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccccc3C[NH+]3CCCC3)C2)n1 ZINC000257199670 570107590 /nfs/dbraw/zinc/10/75/90/570107590.db2.gz AAKKLYXOKMDGEY-QFIPXVFZSA-N 1 0 472.589 4.893 40 0 JJABRO Cc1ncsc1-c1ncccc1C(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)[NH2+]2 ZINC000257202715 570108601 /nfs/dbraw/zinc/10/86/01/570108601.db2.gz AMZWISFINWKLSR-ZUJRCILVSA-N 1 0 458.631 4.870 40 0 JJABRO Cc1ccn(CCOc2ccc(C[N@@H+]3CCC[C@@](O)(COc4cc(C)c(Cl)c(C)c4)C3)cc2)n1 ZINC000257205988 570109763 /nfs/dbraw/zinc/10/97/63/570109763.db2.gz BBKBOGSYULCAQM-MHZLTWQESA-N 1 0 484.040 4.947 40 0 JJABRO C[NH+](C)CCOc1cccc(C(=O)N2CCC[C@H]2c2cncc(Cc3cccc(Cl)c3)n2)c1 ZINC000257214938 570112568 /nfs/dbraw/zinc/11/25/68/570112568.db2.gz CNZYGUYNLLGIJZ-VWLOTQADSA-N 1 0 464.997 4.639 40 0 JJABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409058923 570113173 /nfs/dbraw/zinc/11/31/73/570113173.db2.gz ZRBKNKCGMXJKQP-MHJDAMONSA-O 1 0 460.985 4.788 40 0 JJABRO COc1ccccc1Oc1nccnc1C1CCN(Cc2ccnc(N3CCCCCC3)n2)CC1 ZINC000257217506 570113362 /nfs/dbraw/zinc/11/33/62/570113362.db2.gz CZGHNIWMCZRBLL-UHFFFAOYSA-N 1 0 474.609 4.828 40 0 JJABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409059618 570113541 /nfs/dbraw/zinc/11/35/41/570113541.db2.gz RDPXOMSCKQQGQH-SHWDWQDGSA-O 1 0 460.985 4.788 40 0 JJABRO O=C(c1ccccc1Cn1ccnc1)N1CCC[C@H](c2nccnc2Oc2ccc(F)cc2)C1 ZINC000257220327 570114164 /nfs/dbraw/zinc/11/41/64/570114164.db2.gz DKJYOABJJNVYGK-FQEVSTJZSA-N 1 0 457.509 4.673 40 0 JJABRO Cc1ccc(Oc2cccc([C@@H]3CN(C(=O)c4cccc(Cn5ccnc5)c4)CCO3)n2)cc1 ZINC000257223578 570115133 /nfs/dbraw/zinc/11/51/33/570115133.db2.gz DXZHEJBOYICTPL-VWLOTQADSA-N 1 0 454.530 4.641 40 0 JJABRO O=C(CN1CC[NH2+]C[C@H]1c1ccc(C(F)(F)F)cc1)NC(c1ccccc1)c1ccccc1 ZINC000257226307 570116048 /nfs/dbraw/zinc/11/60/48/570116048.db2.gz FKCBFLHMZWHHEM-QHCPKHFHSA-N 1 0 453.508 4.558 40 0 JJABRO O=C(CN1CC[NH2+]C[C@@H]1c1ccc(C(F)(F)F)cc1)NC(c1ccccc1)c1ccccc1 ZINC000257226306 570116054 /nfs/dbraw/zinc/11/60/54/570116054.db2.gz FKCBFLHMZWHHEM-HSZRJFAPSA-N 1 0 453.508 4.558 40 0 JJABRO Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)c4ccc(CN(C)C)o4)C[C@@H]32)cc1 ZINC000257227164 570116330 /nfs/dbraw/zinc/11/63/30/570116330.db2.gz FNZFHLDWNJBHTE-ZONZVBGPSA-N 1 0 457.618 4.780 40 0 JJABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409073769 570119225 /nfs/dbraw/zinc/11/92/25/570119225.db2.gz SYRIICGXUCKYCM-QEBPDZNZSA-O 1 0 467.376 4.626 40 0 JJABRO COc1ccccc1Cc1cc(C(=O)N2CCCC[C@H]2c2nc(C)cc3c[nH+]c(C)n32)ccn1 ZINC000257242869 570120907 /nfs/dbraw/zinc/12/09/07/570120907.db2.gz IENTUTLTUZBYGQ-DEOSSOPVSA-N 1 0 455.562 4.708 40 0 JJABRO COc1ccccc1-c1ccccc1C[N@@H+]1CCN(C(C)=O)C[C@@H](Cc2cnc3[nH]ccc3c2)C1 ZINC000257247720 570122494 /nfs/dbraw/zinc/12/24/94/570122494.db2.gz JADYPPXNAHFGSO-QHCPKHFHSA-N 1 0 468.601 4.762 40 0 JJABRO COc1ccc(C[N@@H+]2CCC[C@](O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1cccn1 ZINC000257255371 570124830 /nfs/dbraw/zinc/12/48/30/570124830.db2.gz KHEIRHWFQQZLKT-GDLZYMKVSA-N 1 0 493.648 4.774 40 0 JJABRO O=C(c1ccccc1Cn1ccnc1)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 ZINC000257266764 570128489 /nfs/dbraw/zinc/12/84/89/570128489.db2.gz MEKMCDRUWIXQRH-VWLOTQADSA-N 1 0 457.965 4.943 40 0 JJABRO Cc1c2cc(C)ccc2oc1C[N@@H+]1CCC[C@@H]([C@](O)(CNC(=O)C(C)(C)C)c2ccccn2)C1 ZINC000257287115 570134709 /nfs/dbraw/zinc/13/47/09/570134709.db2.gz POOWXFGUNKHWTA-LYZGTLIUSA-N 1 0 463.622 4.707 40 0 JJABRO Cc1c2cc(C)ccc2oc1C[N@@H+]1CCC[C@H]([C@@](O)(CNC(=O)C(C)(C)C)c2ccccn2)C1 ZINC000257287114 570134745 /nfs/dbraw/zinc/13/47/45/570134745.db2.gz POOWXFGUNKHWTA-KMRXNPHXSA-N 1 0 463.622 4.707 40 0 JJABRO Cc1c2cc(C)ccc2oc1C[N@@H+]1CCC[C@@H]([C@@](O)(CNC(=O)C(C)(C)C)c2ccccn2)C1 ZINC000257287116 570134779 /nfs/dbraw/zinc/13/47/79/570134779.db2.gz POOWXFGUNKHWTA-PIKZIKFNSA-N 1 0 463.622 4.707 40 0 JJABRO C[N@H+](Cc1ccc(Cl)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C ZINC000257304673 570139711 /nfs/dbraw/zinc/13/97/11/570139711.db2.gz SMRBJQOXXBQANT-LUKWVAJMSA-N 1 0 461.002 4.636 40 0 JJABRO CN1C(=O)CCC[C@]12C[N@H+](Cc1cccc(OCc3ccccn3)c1)C[C@H]2c1ccc(F)cc1 ZINC000257305009 570139874 /nfs/dbraw/zinc/13/98/74/570139874.db2.gz SOBPZIVRCCMFOO-XTEPFMGCSA-N 1 0 459.565 4.780 40 0 JJABRO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)NCc2ccc3[nH]c(C)c(C)c3c2)cc1 ZINC000257309270 570141170 /nfs/dbraw/zinc/14/11/70/570141170.db2.gz UAHICKZUTQZZIE-MOZWKJSSSA-N 1 0 475.633 4.778 40 0 JJABRO O=C(c1ccccc1-c1ccccc1)N1CC[N@H+](Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 ZINC000257327689 570146735 /nfs/dbraw/zinc/14/67/35/570146735.db2.gz XCHDWQHOMFKSFV-RUZDIDTESA-N 1 0 462.597 4.961 40 0 JJABRO CCOCc1cc(C[N@@H+]2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)ccc1OC ZINC000257330609 570147634 /nfs/dbraw/zinc/14/76/34/570147634.db2.gz XPBWDQQYOIOHKM-JOCHJYFZSA-N 1 0 461.610 4.529 40 0 JJABRO CN1C(=O)C2(C[C@@H]1Cc1cccc(F)c1)CC[NH+](Cc1ccccc1OCc1ccccn1)CC2 ZINC000257332010 570148187 /nfs/dbraw/zinc/14/81/87/570148187.db2.gz XVIUTGHYEYUPIZ-SANMLTNESA-N 1 0 473.592 4.855 40 0 JJABRO COC1(COc2ccc(C)cc2C)CC[NH+](Cc2ccc(OCCn3ccc(C)n3)cc2)CC1 ZINC000257333240 570148600 /nfs/dbraw/zinc/14/86/00/570148600.db2.gz YAUNRZUXYHFYNK-UHFFFAOYSA-N 1 0 463.622 4.947 40 0 JJABRO COc1cccc(-c2cccc(CC3(C(=O)NCC[N@@H+]4CCCC[C@@H]4C)CCOCC3)c2)c1 ZINC000257340860 570150646 /nfs/dbraw/zinc/15/06/46/570150646.db2.gz ZHUKJRWXVNLVOG-QFIPXVFZSA-N 1 0 450.623 4.692 40 0 JJABRO Cc1nc2cc(Nc3cc(-c4cccc(OC(F)(F)F)c4)nc(NCC[NH+](C)C)n3)ccc2s1 ZINC000329017487 570181834 /nfs/dbraw/zinc/18/18/34/570181834.db2.gz NMVGOLFMSJISEW-UHFFFAOYSA-N 1 0 488.539 4.521 40 0 JJABRO Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)c(Cl)c1 ZINC000329023426 570182035 /nfs/dbraw/zinc/18/20/35/570182035.db2.gz OTHGQIXBXBNRKP-UHFFFAOYSA-N 1 0 479.934 4.955 40 0 JJABRO Cc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)c1C ZINC000329066336 570183660 /nfs/dbraw/zinc/18/36/60/570183660.db2.gz YACIWOUSKLZWMO-UHFFFAOYSA-N 1 0 459.516 4.610 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375522 194110137 /nfs/dbraw/zinc/11/01/37/194110137.db2.gz CPYRFJIWEOVYPB-AREMUKBSSA-N 1 0 496.615 4.969 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375494 194110195 /nfs/dbraw/zinc/11/01/95/194110195.db2.gz NTSUBKQPODTXIK-VWLOTQADSA-N 1 0 482.588 4.926 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375381 194109876 /nfs/dbraw/zinc/10/98/76/194109876.db2.gz QZSLBAARQQTOSF-HHHXNRCGSA-N 1 0 496.615 4.969 40 0 JJABRO CC[C@H](C)N1CN(c2ccccc2)C2(CC[NH+](CCCC3(c4ccc(F)cc4)OCCO3)CC2)C1=O ZINC000001641821 194130398 /nfs/dbraw/zinc/13/03/98/194130398.db2.gz HAFZPHBBIIOXNG-QHCPKHFHSA-N 1 0 495.639 4.745 40 0 JJABRO COc1cc([C@@H]2c3cc4c(cc3O[C@H]([NH2+]C3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000006006706 194409962 /nfs/dbraw/zinc/40/99/62/194409962.db2.gz PDVGRMYFRCDRDU-JGJBJIOOSA-N 1 0 455.551 4.850 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000012635625 195067032 /nfs/dbraw/zinc/06/70/32/195067032.db2.gz KVMWPFYRGPMJFO-HSZRJFAPSA-N 1 0 478.662 4.837 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000012635681 195067454 /nfs/dbraw/zinc/06/74/54/195067454.db2.gz RAEMITYFMBWPRX-XMMPIXPASA-N 1 0 462.663 4.506 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000012635684 195067474 /nfs/dbraw/zinc/06/74/74/195067474.db2.gz RAEMITYFMBWPRX-DEOSSOPVSA-N 1 0 462.663 4.506 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012709773 195094554 /nfs/dbraw/zinc/09/45/54/195094554.db2.gz XBULZXLNTMMXMW-LJQANCHMSA-N 1 0 499.011 4.717 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012704959 195092497 /nfs/dbraw/zinc/09/24/97/195092497.db2.gz IUNUPOPZOIJWHT-UHFFFAOYSA-N 1 0 450.583 4.529 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012707246 195093254 /nfs/dbraw/zinc/09/32/54/195093254.db2.gz IPNQHZHRLIZTHV-UHFFFAOYSA-N 1 0 456.974 4.566 40 0 JJABRO COc1ccccc1C[NH2+]Cc1cc2c(-c3cccc(F)c3)nn(-c3ccccc3)c2[nH]c1=O ZINC000057721114 195358420 /nfs/dbraw/zinc/35/84/20/195358420.db2.gz ICZASPYDAYXVKF-UHFFFAOYSA-N 1 0 454.505 4.818 40 0 JJABRO COc1ccccc1C[NH2+]Cc1cc2c(-c3ccc(F)cc3)nn(-c3ccccc3)c2[nH]c1=O ZINC000057720956 195358477 /nfs/dbraw/zinc/35/84/77/195358477.db2.gz IEEDTSYOGBMLQZ-UHFFFAOYSA-N 1 0 454.505 4.818 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000006162584 520594746 /nfs/dbraw/zinc/59/47/46/520594746.db2.gz OSDGKLDIBKWGBS-UHFFFAOYSA-N 1 0 464.679 4.754 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NC1CCCCC1 ZINC000006192978 520596386 /nfs/dbraw/zinc/59/63/86/520596386.db2.gz GQPADTPMYGDZAN-UHFFFAOYSA-N 1 0 456.700 4.886 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193021 520596891 /nfs/dbraw/zinc/59/68/91/520596891.db2.gz YAETVJDLNCYUTA-UHFFFAOYSA-N 1 0 454.615 4.907 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078269 520643791 /nfs/dbraw/zinc/64/37/91/520643791.db2.gz CNIGRCSOLWXYQN-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006193429 520646371 /nfs/dbraw/zinc/64/63/71/520646371.db2.gz PWNRAOZNIRFEHE-NRFANRHFSA-N 1 0 464.679 4.924 40 0 JJABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000020459861 523020208 /nfs/dbraw/zinc/02/02/08/523020208.db2.gz JGLMEACTENYSAP-IBGZPJMESA-N 1 0 464.031 4.525 40 0 JJABRO COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]([NH3+])CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005082425 523567603 /nfs/dbraw/zinc/56/76/03/523567603.db2.gz MUCMEXXRUYKPLT-IZZNHLLZSA-N 1 0 490.669 4.743 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCC[NH+](CC)CC)cc2c1 ZINC000006197774 524057898 /nfs/dbraw/zinc/05/78/98/524057898.db2.gz UXGZYSXLQNALON-UHFFFAOYSA-N 1 0 482.669 4.838 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccc(C)cc3)cc2c1 ZINC000006135047 524057906 /nfs/dbraw/zinc/05/79/06/524057906.db2.gz KRHKHGBOAFCMMB-UHFFFAOYSA-N 1 0 450.652 4.940 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)NCCc3ccccc3)cc2c1 ZINC000006197691 524057990 /nfs/dbraw/zinc/05/79/90/524057990.db2.gz VEHLEKFDHUYXAC-UHFFFAOYSA-N 1 0 478.706 4.742 40 0 JJABRO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)c1 ZINC000044871735 524439547 /nfs/dbraw/zinc/43/95/47/524439547.db2.gz VVKQGMSLPMDGKV-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1)c1ccccc1 ZINC000044874029 525156595 /nfs/dbraw/zinc/15/65/95/525156595.db2.gz WWZFWNZKCSDSSY-UHFFFAOYSA-N 1 0 491.657 4.569 40 0 JJABRO c1c(CC2CCCCC2)nnn1[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[NH2+]Cc1ccc(-c2ccccc2)cc1 ZINC000005413137 526398437 /nfs/dbraw/zinc/39/84/37/526398437.db2.gz IXXBNTDEDFYVCA-YVHASNINSA-N 1 0 458.606 4.565 40 0 biogenic,in-vitro JJABRO Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)C(C)(C)C)n1 ZINC000008623191 526565186 /nfs/dbraw/zinc/56/51/86/526565186.db2.gz QSTSXXHFESHPAO-SXLOBPIMSA-N 1 0 460.544 4.811 40 0 biogenic,in-vitro JJABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2Cl)cc1 ZINC000016450001 527312618 /nfs/dbraw/zinc/31/26/18/527312618.db2.gz ULFUFLBOVGMABA-UHFFFAOYSA-N 1 0 465.402 4.552 40 0 JJABRO CCOc1ccc(NC(=S)N(CC[NH+]2CCCC2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 ZINC000000928151 553865485 /nfs/dbraw/zinc/86/54/85/553865485.db2.gz AYNRJFLBRKIWKS-UHFFFAOYSA-N 1 0 494.661 4.620 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078311 554503311 /nfs/dbraw/zinc/50/33/11/554503311.db2.gz LTKBMLDGKUHNAH-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO CC(C)c1ccc(OC[C@@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000008431556 554584618 /nfs/dbraw/zinc/58/46/18/554584618.db2.gz YKUNPLKCVWYJEC-DEOSSOPVSA-N 1 0 486.612 4.711 40 0 JJABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)CC2)c1 ZINC000009063058 554880749 /nfs/dbraw/zinc/88/07/49/554880749.db2.gz LFBDCXCTURIRDC-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000009063513 554881343 /nfs/dbraw/zinc/88/13/43/554881343.db2.gz OAPYQSMLFKNUAK-UHFFFAOYSA-N 1 0 485.556 4.616 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013494737 555405839 /nfs/dbraw/zinc/40/58/39/555405839.db2.gz IINGMSIYMIJREP-SANMLTNESA-N 1 0 498.587 4.708 40 0 JJABRO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013498429 555420461 /nfs/dbraw/zinc/42/04/61/555420461.db2.gz IKSAUBHTVWXVRO-HSZRJFAPSA-N 1 0 450.631 4.974 40 0 JJABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498538 555421513 /nfs/dbraw/zinc/42/15/13/555421513.db2.gz SSLYUKPIBCOVNP-UKILVPOCSA-N 1 0 478.641 4.534 40 0 JJABRO COc1ccc2cc(C[N@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498767 555424123 /nfs/dbraw/zinc/42/41/23/555424123.db2.gz ADAHZOHLLBSFRX-RUZDIDTESA-N 1 0 490.608 4.697 40 0 JJABRO COc1ccc2cc(C[N@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498766 555424264 /nfs/dbraw/zinc/42/42/64/555424264.db2.gz ADAHZOHLLBSFRX-VWLOTQADSA-N 1 0 490.608 4.697 40 0 JJABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499303 555430342 /nfs/dbraw/zinc/43/03/42/555430342.db2.gz UUVFJJYWKDUWRE-UKILVPOCSA-N 1 0 478.641 4.678 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499582 555432905 /nfs/dbraw/zinc/43/29/05/555432905.db2.gz YNCQMVVZCYBUEJ-OZXSUGGESA-N 1 0 492.668 4.987 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500162 555437211 /nfs/dbraw/zinc/43/72/11/555437211.db2.gz AOMGFNKEJMBVMM-ZCYQVOJMSA-N 1 0 478.641 4.678 40 0 JJABRO CCC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500197 555437822 /nfs/dbraw/zinc/43/78/22/555437822.db2.gz WAROKDXYIGPJSE-OAQYLSRUSA-N 1 0 480.613 4.674 40 0 JJABRO COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)[C@@H](c1nnnn1C(C)(C)C)C(C)C ZINC000013500238 555438207 /nfs/dbraw/zinc/43/82/07/555438207.db2.gz ILEYEDIRNNEZAT-RUZDIDTESA-N 1 0 488.636 4.986 40 0 JJABRO Cc1cccc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500614 555442087 /nfs/dbraw/zinc/44/20/87/555442087.db2.gz SDVUNVKWLFGIFK-XMMPIXPASA-N 1 0 460.582 4.606 40 0 JJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500653 555442578 /nfs/dbraw/zinc/44/25/78/555442578.db2.gz ZLAPBYUWORMBAJ-VWLOTQADSA-N 1 0 474.609 4.996 40 0 JJABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501207 555448095 /nfs/dbraw/zinc/44/80/95/555448095.db2.gz MDULJEMFACCAQB-NRFANRHFSA-N 1 0 480.613 4.674 40 0 JJABRO COc1ccc(CC[NH2+]Cc2cc3c(-c4ccc(F)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1OC ZINC000013564712 555499452 /nfs/dbraw/zinc/49/94/52/555499452.db2.gz NWOYDCIDLVYJMP-UHFFFAOYSA-N 1 0 498.558 4.869 40 0 JJABRO CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCC[NH+]2CCCCCC2)cc1 ZINC000013680296 555572614 /nfs/dbraw/zinc/57/26/14/555572614.db2.gz YRDBZHKNNADVFH-UHFFFAOYSA-N 1 0 498.476 4.565 40 0 JJABRO CCOc1cc(C(=O)NC(=S)Nc2ccc(C[NH+](CC)CC)cc2)cc(OCC)c1OCC ZINC000010003619 555590824 /nfs/dbraw/zinc/59/08/24/555590824.db2.gz DYIKOVZSCSIJPU-UHFFFAOYSA-N 1 0 473.639 4.851 40 0 JJABRO O=C(NCCC[NH+]1CCCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000010278302 555671738 /nfs/dbraw/zinc/67/17/38/555671738.db2.gz DDZXKIIKBUMIEF-UHFFFAOYSA-N 1 0 491.657 4.688 40 0 JJABRO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3cccnc3)c(OC)c2)cc1OC ZINC000022076923 555871962 /nfs/dbraw/zinc/87/19/62/555871962.db2.gz XTKYPJYWSNSXEK-UHFFFAOYSA-N 1 0 487.394 4.781 40 0 JJABRO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1 ZINC000022107851 555874514 /nfs/dbraw/zinc/87/45/14/555874514.db2.gz JLQXNQZGWUYICY-UHFFFAOYSA-N 1 0 461.591 4.522 40 0 JJABRO Fc1ccccc1COc1ccc(Cl)cc1C[NH2+]CCSc1nnnn1-c1ccccc1 ZINC000022107986 555875021 /nfs/dbraw/zinc/87/50/21/555875021.db2.gz XJOUYVKYOFOPBP-UHFFFAOYSA-N 1 0 469.973 4.916 40 0 JJABRO CCOc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1cccs1 ZINC000022108364 555875254 /nfs/dbraw/zinc/87/52/54/555875254.db2.gz CWZFINBCZVRBIY-UHFFFAOYSA-N 1 0 481.647 4.974 40 0 JJABRO c1ccc(C(c2ccccc2)[NH+]2CCN([C@H](c3nnnn3C3CCCC3)c3cccnc3)CC2)cc1 ZINC000022931179 555984188 /nfs/dbraw/zinc/98/41/88/555984188.db2.gz QJZHCHHRWOQDDR-NDEPHWFRSA-N 1 0 479.632 4.680 40 0 JJABRO CC1(C)C[C@H]([NH2+]C2CCOCC2)[C@@]2(CCC(=O)NCCc3c[nH]c4ccccc34)CC[C@](C)(O)C[C@@H]12 ZINC000012531501 556001219 /nfs/dbraw/zinc/00/12/19/556001219.db2.gz XCFZBIKNIAIHQS-ATACATFBSA-N 1 0 495.708 4.711 40 0 biogenic,in-vitro JJABRO CCOc1cc(CNCC[NH2+]C[C@@H](C)O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000023471941 556073991 /nfs/dbraw/zinc/07/39/91/556073991.db2.gz HVJVWVCPHNGLSV-CQSZACIVSA-N 1 0 461.817 4.685 40 0 JJABRO CC1=C[C@@H](C[NH+]2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000035442754 560079586 /nfs/dbraw/zinc/07/95/86/560079586.db2.gz WICPLUGATXMMSU-FIXSFTCYSA-N 1 0 490.627 4.885 40 0 biogenic,in-vitro JJABRO CC1=C[C@@H](C[NH+]2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000035442643 560079921 /nfs/dbraw/zinc/07/99/21/560079921.db2.gz RXAYBMNOBWQJQW-SDHOMARFSA-N 1 0 472.637 4.746 40 0 biogenic,in-vitro JJABRO CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CC[NH3+])[C@H]1[C@H]2C ZINC000072399359 569703632 /nfs/dbraw/zinc/70/36/32/569703632.db2.gz QCFBFPHBSKOKSL-QBWUJNPXSA-N 1 0 454.699 4.673 40 0 in-vitro JJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)CC2)cc1 ZINC000039757838 569811457 /nfs/dbraw/zinc/81/14/57/569811457.db2.gz IKYCNPLZCBGEQC-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000039763450 569811716 /nfs/dbraw/zinc/81/17/16/569811716.db2.gz JILXBOQKFJBHSK-UHFFFAOYSA-N 1 0 465.947 4.920 40 0 JJABRO O=C(Nc1ccc(I)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039773146 569811905 /nfs/dbraw/zinc/81/19/05/569811905.db2.gz AZYIDGYAYFRLSA-UHFFFAOYSA-N 1 0 454.739 4.795 40 0 JJABRO CC(C)c1ccc(OCCOC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000040373385 569824266 /nfs/dbraw/zinc/82/42/66/569824266.db2.gz MENROGNCVITXEV-GDLZYMKVSA-N 1 0 488.672 4.974 40 0 JJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223091652 569899209 /nfs/dbraw/zinc/89/92/09/569899209.db2.gz SIWLFQNDAXUWTH-CLJLJLNGSA-N 1 0 481.710 4.527 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1 ZINC000223240263 569904564 /nfs/dbraw/zinc/90/45/64/569904564.db2.gz JKLLRVZDTXIELC-FTJBHMTQSA-N 1 0 455.631 4.950 40 0 JJABRO Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)c(Br)c1 ZINC000223286800 569906251 /nfs/dbraw/zinc/90/62/51/569906251.db2.gz HOBKYQIBWORPCX-VXKWHMMOSA-N 1 0 485.451 4.947 40 0 JJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224395899 569943142 /nfs/dbraw/zinc/94/31/42/569943142.db2.gz ADXMFCZKOMVOOL-UIOOFZCWSA-N 1 0 493.652 4.538 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)cc1 ZINC000224607878 569950451 /nfs/dbraw/zinc/95/04/51/569950451.db2.gz BBQMRLUZHXNBCX-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1NS(=O)(=O)c1ccccc1 ZINC000224668501 569952999 /nfs/dbraw/zinc/95/29/99/569952999.db2.gz VLWCAPZOBZALAB-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2)cc1 ZINC000224786651 569957535 /nfs/dbraw/zinc/95/75/35/569957535.db2.gz KRCFHIFNDLENLO-UHFFFAOYSA-N 1 0 498.048 4.975 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2)cc1 ZINC000224822055 569959190 /nfs/dbraw/zinc/95/91/90/569959190.db2.gz AWFMBYACXQOWHC-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cc[nH+]cc2)N1CCCNc1ccccc1 ZINC000225037031 569970914 /nfs/dbraw/zinc/97/09/14/569970914.db2.gz XOWMUWPXAFIQHP-LOSJGSFVSA-N 1 0 454.603 4.742 40 0 JJABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 ZINC000225574222 570006811 /nfs/dbraw/zinc/00/68/11/570006811.db2.gz RRJNZTDTNONSKH-OYRHEFFESA-N 1 0 454.586 4.869 40 0 JJABRO C[NH+]1CCC(Oc2ccc(CNC(=S)Nc3ccc(Br)cc3F)cc2)CC1 ZINC000225773003 570020936 /nfs/dbraw/zinc/02/09/36/570020936.db2.gz SCGIBXRZVFXSSW-UHFFFAOYSA-N 1 0 452.393 4.548 40 0 JJABRO COc1ccccc1N1CC[NH+](C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1 ZINC000226070536 570035701 /nfs/dbraw/zinc/03/57/01/570035701.db2.gz CZRDXMKFGHMVFH-XMMPIXPASA-N 1 0 498.708 4.869 40 0 JJABRO CCc1cc(C(F)(F)F)n2nc([C@@H]3CC[N@@H+]([C@H](C)Cc4ccc(OC)c(OC)c4)C3)cc2n1 ZINC000252311115 570079910 /nfs/dbraw/zinc/07/99/10/570079910.db2.gz SFSYYUGLFPFHKN-NVXWUHKLSA-N 1 0 462.516 4.748 40 0 JJABRO C=C1[NH+]=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@@H](c2ccccc2)C1C(=O)OCC ZINC000408992668 570094577 /nfs/dbraw/zinc/09/45/77/570094577.db2.gz UPAMHMJKAGUFGR-NRFANRHFSA-N 1 0 457.983 4.858 40 0 JJABRO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000253500294 570101394 /nfs/dbraw/zinc/10/13/94/570101394.db2.gz AOKSMOHJHAEEEE-ILBGXUMGSA-N 1 0 478.641 4.865 40 0 JJABRO CC1(C(=O)N2CCOC[C@H](Cc3cccc4ccncc43)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257202955 570108684 /nfs/dbraw/zinc/10/86/84/570108684.db2.gz ANZJGYSGOQNZKP-RUZDIDTESA-N 1 0 471.645 4.597 40 0 JJABRO CC1(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257204640 570109259 /nfs/dbraw/zinc/10/92/59/570109259.db2.gz AVQHMYCQOWGXIV-SANMLTNESA-N 1 0 471.645 4.597 40 0 JJABRO COc1ccc(-c2ccccc2)cc1C[N@@H+]1CCC[C@](C)(c2nc(C)cc(C(=O)N(C)C)n2)C1 ZINC000257213284 570112031 /nfs/dbraw/zinc/11/20/31/570112031.db2.gz CGXGGGUTDRODBO-NDEPHWFRSA-N 1 0 458.606 4.716 40 0 JJABRO CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@@H]3C[C@H]21 ZINC000257213225 570112047 /nfs/dbraw/zinc/11/20/47/570112047.db2.gz CGRBDXSJULFIAS-GWZVJQKXSA-N 1 0 473.573 4.559 40 0 JJABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409057992 570112677 /nfs/dbraw/zinc/11/26/77/570112677.db2.gz QXLPGLYVFKBDOJ-XQJDIBTISA-O 1 0 467.376 4.626 40 0 JJABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(C)cc2)cc1 ZINC000409057991 570112695 /nfs/dbraw/zinc/11/26/95/570112695.db2.gz QXLPGLYVFKBDOJ-QEBPDZNZSA-O 1 0 467.376 4.626 40 0 JJABRO O=C(CN1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1nc2ccc(Cl)cc2s1 ZINC000257217036 570113206 /nfs/dbraw/zinc/11/32/06/570113206.db2.gz CXEGFRFHRJPGDE-QPPBQGQZSA-N 1 0 472.010 4.729 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@H](O)[C@@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)C1 ZINC000257228216 570116603 /nfs/dbraw/zinc/11/66/03/570116603.db2.gz FSWHTRUTSBPDEO-NSOVKSMOSA-N 1 0 487.575 4.734 40 0 JJABRO COc1ccccc1-c1cccc(CC2(C(=O)NCC[NH+]3CCC(C)CC3)CCOCC2)c1 ZINC000257232185 570117641 /nfs/dbraw/zinc/11/76/41/570117641.db2.gz GJTGZOTUFZYDGH-UHFFFAOYSA-N 1 0 450.623 4.550 40 0 JJABRO NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCC[N@@H+]2Cc2cccc(-c3ccccc3F)c2)c1 ZINC000257233228 570117969 /nfs/dbraw/zinc/11/79/69/570117969.db2.gz GOILEEPVSXPWNC-VWLOTQADSA-N 1 0 467.548 4.968 40 0 JJABRO CC[C@@H](C(=O)N1CCCC[C@H]2C[N@H+](Cc3ccc(N4CCCC4=O)cc3)C[C@H]21)c1ccccc1 ZINC000257235012 570118554 /nfs/dbraw/zinc/11/85/54/570118554.db2.gz GVZNHMQQELSIAA-WYMJOSIYSA-N 1 0 459.634 4.820 40 0 JJABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409073767 570119163 /nfs/dbraw/zinc/11/91/63/570119163.db2.gz SYRIICGXUCKYCM-IZONXCODSA-O 1 0 467.376 4.626 40 0 JJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409073972 570119267 /nfs/dbraw/zinc/11/92/67/570119267.db2.gz VAEUMOSTGDZTHX-VNILXRMASA-O 1 0 473.767 4.663 40 0 JJABRO COc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2OCc2ccccn2)C[C@]12CCCCC(=O)N2 ZINC000257250945 570123389 /nfs/dbraw/zinc/12/33/89/570123389.db2.gz JORFPIRTASHUPG-ABYGYWHVSA-N 1 0 471.601 4.698 40 0 JJABRO CC1(C)Oc2c(O)cccc2[C@H]2OCC3(CCN(C(=O)CCC[NH+]4CCCCCC4)CC3)C[C@@H]21 ZINC000257253872 570124368 /nfs/dbraw/zinc/12/43/68/570124368.db2.gz KAPMCQMXHRFUDU-WIOPSUGQSA-N 1 0 470.654 4.906 40 0 JJABRO C[N@H+]1[C@@H]2CCCC[C@@H]3N(C(=O)c4cccc(-c5cncnc5)n4)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257259682 570126243 /nfs/dbraw/zinc/12/62/43/570126243.db2.gz KZMUZNWBSLGKKQ-DYXRGMLLSA-N 1 0 467.617 4.627 40 0 JJABRO Cc1nc(-c2cccnc2)sc1C(=O)N1[C@@H]2CCC[C@@H]3[NH2+][C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257263345 570127343 /nfs/dbraw/zinc/12/73/43/570127343.db2.gz LPLDZGJRVFPCRJ-NHEZYTHKSA-N 1 0 458.631 4.870 40 0 JJABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)COc4ccccc4)C[C@@H]32)cc1 ZINC000257267440 570128706 /nfs/dbraw/zinc/12/87/06/570128706.db2.gz MHIFRVJAKQGBGU-JCYYIGJDSA-N 1 0 456.586 4.591 40 0 JJABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCC(C)(C)C[NH+](C)C)CCOCC2)c1 ZINC000257282414 570133457 /nfs/dbraw/zinc/13/34/57/570133457.db2.gz OTQWVRRUFIGOOX-UHFFFAOYSA-N 1 0 456.602 4.545 40 0 JJABRO C[NH+]1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)CC1 ZINC000257287605 570134920 /nfs/dbraw/zinc/13/49/20/570134920.db2.gz PQRCHCVIAVREQR-JOCHJYFZSA-N 1 0 464.581 4.544 40 0 JJABRO CC1(C(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(F)c3)n2)CC[NH+](C2CCCC2)CC1 ZINC000257291148 570135828 /nfs/dbraw/zinc/13/58/28/570135828.db2.gz QFWFYENEULZCBT-RUZDIDTESA-N 1 0 450.602 4.915 40 0 JJABRO NC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCC[N@@H+]2Cc2cccc(-c3cccc(F)c3)c2)c1 ZINC000257296830 570137434 /nfs/dbraw/zinc/13/74/34/570137434.db2.gz RENVBZRWPRGIHR-RUZDIDTESA-N 1 0 467.548 4.968 40 0 JJABRO CO[C@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCCn3cccn3)cc2)CC1 ZINC000257296788 570137510 /nfs/dbraw/zinc/13/75/10/570137510.db2.gz REKJMVFCBLHMGK-HHHXNRCGSA-N 1 0 467.585 4.941 40 0 JJABRO O=C(c1ccccc1-c1ccccc1)N1CC[N@H+](Cc2ccccc2)C[C@H](Cc2cnccn2)C1 ZINC000257327690 570146805 /nfs/dbraw/zinc/14/68/05/570146805.db2.gz XCHDWQHOMFKSFV-VWLOTQADSA-N 1 0 462.597 4.961 40 0 JJABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3[N@@H+]2Cc2cccc(Oc3ncccn3)c2)cc1 ZINC000257331969 570148199 /nfs/dbraw/zinc/14/81/99/570148199.db2.gz XVDXUSBAXAHALG-DPZBCOQUSA-N 1 0 458.562 4.652 40 0 JJABRO COc1cccc(-c2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5[N@H+](C)[C@H]4Cc3ccccc3)[nH]n2)c1 ZINC000257333030 570148372 /nfs/dbraw/zinc/14/83/72/570148372.db2.gz XZUDHYOSXKPHDU-DYXRGMLLSA-N 1 0 470.617 4.784 40 0 JJABRO CCc1nccn1-c1ccc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[NH2+][C@@H]3Cc2ccccc2)cn1 ZINC000257344485 570151633 /nfs/dbraw/zinc/15/16/33/570151633.db2.gz ZXLXYEFMCGMAHW-YPJMQKPISA-N 1 0 469.633 4.576 40 0 JJABRO COc1ccc(Cl)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000328964089 570179512 /nfs/dbraw/zinc/17/95/12/570179512.db2.gz BSTYZIWABHVNHM-UHFFFAOYSA-N 1 0 495.933 4.655 40 0 JJABRO Cc1c(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)cccc1C(F)(F)F ZINC000328969087 570179806 /nfs/dbraw/zinc/17/98/06/570179806.db2.gz DCURMUXTEPWBKA-UHFFFAOYSA-N 1 0 499.459 4.930 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2cc(Cl)ccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329006793 570181414 /nfs/dbraw/zinc/18/14/14/570181414.db2.gz LFGZTLMGQMUBHD-UHFFFAOYSA-N 1 0 486.325 4.910 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2cccc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329055415 570183179 /nfs/dbraw/zinc/18/31/79/570183179.db2.gz VNVRMZUVLXHCEB-UHFFFAOYSA-N 1 0 465.907 4.647 40 0 JJABRO Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)c(Cl)c1 ZINC000329059663 570183297 /nfs/dbraw/zinc/18/32/97/570183297.db2.gz WISBIASWTRAQTQ-UHFFFAOYSA-N 1 0 465.907 4.565 40 0 JJABRO COc1ccc(-c2cc([C@H]3C[N@@H+]4CC[C@H]3C[C@@H]4COC(=O)NC3CCCCC3)nc(C)n2)cc1 ZINC000008622829 123055152 /nfs/dbraw/zinc/05/51/52/123055152.db2.gz KHUKQWXTERFYLX-FJIJXJHWSA-N 1 0 464.610 4.697 40 0 biogenic,in-vitro JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001327071 194087277 /nfs/dbraw/zinc/08/72/77/194087277.db2.gz SLQSRXPDPPZHDJ-QFIPXVFZSA-N 1 0 450.558 4.802 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000001332281 194090919 /nfs/dbraw/zinc/09/09/19/194090919.db2.gz OQAJZCNVDQLELJ-HSZRJFAPSA-N 1 0 466.626 4.967 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000001375510 194110223 /nfs/dbraw/zinc/11/02/23/194110223.db2.gz MKPWCGPAOGRNJI-HSZRJFAPSA-N 1 0 488.617 4.988 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccccc1)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000001374438 194108642 /nfs/dbraw/zinc/10/86/42/194108642.db2.gz IAIZJNPZQJPXKE-SANMLTNESA-N 1 0 486.620 4.858 40 0 JJABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374644 194108937 /nfs/dbraw/zinc/10/89/37/194108937.db2.gz LACJFDVDZBJVIS-HSZRJFAPSA-N 1 0 466.630 4.954 40 0 JJABRO CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374631 194109040 /nfs/dbraw/zinc/10/90/40/194109040.db2.gz SESXOOOLLRTFCC-XMMPIXPASA-N 1 0 492.599 4.961 40 0 JJABRO COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](Cc2cn(C)c3ccccc23)C1 ZINC000003842060 194363800 /nfs/dbraw/zinc/36/38/00/194363800.db2.gz XPKSMVHVUHUJLA-VQTJNVASSA-N 1 0 497.599 4.612 40 0 biogenic,in-vitro JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006193332 194419779 /nfs/dbraw/zinc/41/97/79/194419779.db2.gz DFMCPENRPLLNQX-NRFANRHFSA-N 1 0 464.679 4.924 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1 ZINC000012640265 195069899 /nfs/dbraw/zinc/06/98/99/195069899.db2.gz VMRIAFRTXYMFTP-UHFFFAOYSA-N 1 0 455.594 4.607 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012709790 195094469 /nfs/dbraw/zinc/09/44/69/195094469.db2.gz PJKDGYJWMYTJQD-NRFANRHFSA-N 1 0 499.011 4.717 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012703917 195092214 /nfs/dbraw/zinc/09/22/14/195092214.db2.gz XYBSEVMLGBSOJX-UHFFFAOYSA-N 1 0 464.610 4.920 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012707272 195093197 /nfs/dbraw/zinc/09/31/97/195093197.db2.gz LMBZEUBTAOFQQS-UHFFFAOYSA-N 1 0 471.001 4.956 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012707787 195093293 /nfs/dbraw/zinc/09/32/93/195093293.db2.gz DXRCUACZBIIDRR-OAQYLSRUSA-N 1 0 468.985 4.709 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012708972 195093909 /nfs/dbraw/zinc/09/39/09/195093909.db2.gz VTEKPZVXDKGILQ-UHFFFAOYSA-N 1 0 468.985 4.710 40 0 JJABRO C[NH+](C)CCCNC(=O)c1cc2ccccc2cc1OCC(=O)Nc1c(Cl)cccc1Cl ZINC000021085553 195273767 /nfs/dbraw/zinc/27/37/67/195273767.db2.gz VIQQIYJJAYWUFB-UHFFFAOYSA-N 1 0 474.388 4.846 40 0 JJABRO COc1ccc(C[NH2+]Cc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1 ZINC000057720579 195358269 /nfs/dbraw/zinc/35/82/69/195358269.db2.gz BSWZJBXMDFQAPO-UHFFFAOYSA-N 1 0 450.970 4.963 40 0 JJABRO COc1ccc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1OC ZINC000057774384 195360012 /nfs/dbraw/zinc/36/00/12/195360012.db2.gz QMCWWSIWHWTGHS-RLWLMLJZSA-N 1 0 463.553 4.621 40 0 JJABRO COc1cccc(CNc2nc([C@H]3C[N@H+](Cc4ccccc4)C[C@H]3c3ccc(C)o3)cc(=O)[nH]2)c1 ZINC000057773504 195360040 /nfs/dbraw/zinc/36/00/40/195360040.db2.gz ZVLBSDXVCASQTD-BJKOFHAPSA-N 1 0 470.573 4.675 40 0 JJABRO C[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000059101557 195387405 /nfs/dbraw/zinc/38/74/05/195387405.db2.gz YLEHMJUQHQEBPX-FJMCSWTHSA-N 1 0 486.741 4.694 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409051505 195502154 /nfs/dbraw/zinc/50/21/54/195502154.db2.gz ANVABNIGVTUTOD-CLJLJLNGSA-O 1 0 490.027 4.511 40 0 JJABRO O=C(Nc1ccccc1C(=O)N1CCOC2(CC[NH2+]CC2)C1)OCC1c2ccccc2-c2ccccc21 ZINC000096268246 130004140 /nfs/dbraw/zinc/00/41/40/130004140.db2.gz ATVNPAJLMRLHIX-UHFFFAOYSA-N 1 0 497.595 4.642 40 0 JJABRO CCCCCC[C@@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316350 130059147 /nfs/dbraw/zinc/05/91/47/130059147.db2.gz UXAZUQJUCGSBCW-HLXFHJFTSA-N 1 0 467.650 4.724 40 0 biogenic,in-vitro JJABRO CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078230 520596737 /nfs/dbraw/zinc/59/67/37/520596737.db2.gz AXYZQECGVITQQK-UHFFFAOYSA-N 1 0 466.651 4.776 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000006193214 520621436 /nfs/dbraw/zinc/62/14/36/520621436.db2.gz IKRHAEAETADVTO-UHFFFAOYSA-N 1 0 464.679 4.754 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000006193247 520621767 /nfs/dbraw/zinc/62/17/67/520621767.db2.gz HQZCVPZPZBNBTE-UHFFFAOYSA-N 1 0 470.708 4.815 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006193269 520643447 /nfs/dbraw/zinc/64/34/47/520643447.db2.gz WSEGMIPXBGYZEA-OAQYLSRUSA-N 1 0 464.679 4.924 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006193267 520644054 /nfs/dbraw/zinc/64/40/54/520644054.db2.gz WSEGMIPXBGYZEA-NRFANRHFSA-N 1 0 464.679 4.924 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078263 520644331 /nfs/dbraw/zinc/64/43/31/520644331.db2.gz JOXVHWYZAGIIRK-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193474 520646993 /nfs/dbraw/zinc/64/69/93/520646993.db2.gz UPWKWACUUQCDPU-UHFFFAOYSA-N 1 0 473.042 4.731 40 0 JJABRO CCOc1cc(NC(=S)NCCC[NH+](CC)CC)c(OCC)cc1NC(=O)c1cccs1 ZINC000006078262 520760338 /nfs/dbraw/zinc/76/03/38/520760338.db2.gz DXLSHCFWUNUBHJ-UHFFFAOYSA-N 1 0 478.684 4.816 40 0 JJABRO CCOc1ccccc1NC(=S)N(CCC[NH+](CC)CC)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000006078196 521552831 /nfs/dbraw/zinc/55/28/31/521552831.db2.gz MTFUKGIRNXYGHQ-UHFFFAOYSA-N 1 0 496.677 4.866 40 0 JJABRO CCc1ccccc1NC(=S)N(CCC[NH+](CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006135459 521908675 /nfs/dbraw/zinc/90/86/75/521908675.db2.gz OMEZPGWQUYXWEI-UHFFFAOYSA-N 1 0 494.661 4.750 40 0 JJABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000016196315 522456410 /nfs/dbraw/zinc/45/64/10/522456410.db2.gz BBRGCWZUEHOHIL-UHFFFAOYSA-N 1 0 495.428 4.561 40 0 JJABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]Cc3cccnc3)C[C@@H](c3ccc(F)cc3)N21 ZINC000020504069 523807674 /nfs/dbraw/zinc/80/76/74/523807674.db2.gz FAQYKNBDUMGZAP-VPIUVCPKSA-N 1 0 484.575 4.836 40 0 biogenic,in-vitro JJABRO COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005082422 523894615 /nfs/dbraw/zinc/89/46/15/523894615.db2.gz MUCMEXXRUYKPLT-UIOOFZCWSA-N 1 0 490.669 4.743 40 0 JJABRO CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874050 525157612 /nfs/dbraw/zinc/15/76/12/525157612.db2.gz STGJVVHITMGPQK-UHFFFAOYSA-N 1 0 491.657 4.569 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)cc1 ZINC000044872064 525592554 /nfs/dbraw/zinc/59/25/54/525592554.db2.gz XTSNIZNMFZTPBM-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)cc1 ZINC000044946430 525598406 /nfs/dbraw/zinc/59/84/06/525598406.db2.gz QHNQUYVCZXMZQG-RTBURBONSA-N 1 0 478.058 4.547 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc2Cl)cc1 ZINC000044904278 525600396 /nfs/dbraw/zinc/60/03/96/525600396.db2.gz BNQWXUIGMXTHKI-KDURUIRLSA-N 1 0 478.058 4.547 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc2Cl)cc1 ZINC000044904282 525600790 /nfs/dbraw/zinc/60/07/90/525600790.db2.gz BNQWXUIGMXTHKI-RTBURBONSA-N 1 0 478.058 4.547 40 0 JJABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1 ZINC000016399624 527311566 /nfs/dbraw/zinc/31/15/66/527311566.db2.gz LIWSABVTUYKMOT-UHFFFAOYSA-N 1 0 465.402 4.552 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)N[C@H](C)c3ccccc3)cc2c1 ZINC000006193367 554517360 /nfs/dbraw/zinc/51/73/60/554517360.db2.gz DJPJUHJOYQHZLQ-HXUWFJFHSA-N 1 0 480.678 4.706 40 0 JJABRO CC[NH+](CC)CCCNC(=O)c1nn2c(nc(-c3ccc(C)cc3)cc2C(F)(F)F)c1Cl ZINC000006511341 554548703 /nfs/dbraw/zinc/54/87/03/554548703.db2.gz UUKWOBUJVFSGEJ-UHFFFAOYSA-N 1 0 467.923 4.839 40 0 JJABRO CC(C)c1ccc(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000008431552 554584643 /nfs/dbraw/zinc/58/46/43/554584643.db2.gz YKUNPLKCVWYJEC-XMMPIXPASA-N 1 0 486.612 4.711 40 0 JJABRO Nc1cc(N)[nH+]c(SCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)n1 ZINC000008779967 554677366 /nfs/dbraw/zinc/67/73/66/554677366.db2.gz YBEVJXKTFPXSJC-WHOGWADYSA-N 1 0 482.660 4.679 40 0 JJABRO CCc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013498428 555420332 /nfs/dbraw/zinc/42/03/32/555420332.db2.gz IKSAUBHTVWXVRO-QHCPKHFHSA-N 1 0 450.631 4.974 40 0 JJABRO COc1ccc2cc(C[N@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498747 555424308 /nfs/dbraw/zinc/42/43/08/555424308.db2.gz RSMIXXOBKQHJAY-AREMUKBSSA-N 1 0 486.620 4.713 40 0 JJABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2c1C ZINC000013499160 555428826 /nfs/dbraw/zinc/42/88/26/555428826.db2.gz WSUGATMBIXWYMA-RUZDIDTESA-N 1 0 474.609 4.915 40 0 JJABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2c1C ZINC000013499161 555428842 /nfs/dbraw/zinc/42/88/42/555428842.db2.gz WSUGATMBIXWYMA-VWLOTQADSA-N 1 0 474.609 4.915 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500070 555435955 /nfs/dbraw/zinc/43/59/55/555435955.db2.gz JAXYRMNIPTUFFH-ZEQRLZLVSA-N 1 0 478.641 4.596 40 0 JJABRO CCC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500145 555436960 /nfs/dbraw/zinc/43/69/60/555436960.db2.gz CQPDUNGQPGAQQW-XMMPIXPASA-N 1 0 460.582 4.750 40 0 JJABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500695 555442813 /nfs/dbraw/zinc/44/28/13/555442813.db2.gz LGMQIZHXSIKZMV-DEOSSOPVSA-N 1 0 494.640 4.920 40 0 JJABRO CC(C)[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500684 555442853 /nfs/dbraw/zinc/44/28/53/555442853.db2.gz ZWNDLJFIDRZCPF-XMMPIXPASA-N 1 0 478.597 4.500 40 0 JJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2cc(Cl)ccc2C)cc1 ZINC000010111155 555622165 /nfs/dbraw/zinc/62/21/65/555622165.db2.gz ZEPPTFAXUQSMAR-UHFFFAOYSA-N 1 0 492.085 4.534 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000010368924 555699023 /nfs/dbraw/zinc/69/90/23/555699023.db2.gz DRHOWVODHSSVLM-UHFFFAOYSA-N 1 0 469.994 4.989 40 0 JJABRO CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000014277171 555785554 /nfs/dbraw/zinc/78/55/54/555785554.db2.gz CPROIVPEEZJPJP-UHFFFAOYSA-N 1 0 488.657 4.923 40 0 JJABRO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(Cl)c1OCc1ccccc1Cl ZINC000022074096 555871046 /nfs/dbraw/zinc/87/10/46/555871046.db2.gz SVQDCWSTXZPACL-UHFFFAOYSA-N 1 0 453.410 4.783 40 0 JJABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1cccs1 ZINC000022107632 555874264 /nfs/dbraw/zinc/87/42/64/555874264.db2.gz ALSFCSZQOIZQMT-UHFFFAOYSA-N 1 0 488.038 4.847 40 0 JJABRO Clc1ccc(COc2ccccc2C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000022107731 555874371 /nfs/dbraw/zinc/87/43/71/555874371.db2.gz XFHXBJIYQMLODO-UHFFFAOYSA-N 1 0 451.983 4.777 40 0 JJABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1Cl ZINC000022107775 555874732 /nfs/dbraw/zinc/87/47/32/555874732.db2.gz LYQZRRIJQVOTSD-UHFFFAOYSA-N 1 0 482.009 4.785 40 0 JJABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1c(F)cccc1Cl ZINC000022108057 555875014 /nfs/dbraw/zinc/87/50/14/555875014.db2.gz HYLVBGDZIKQPMV-UHFFFAOYSA-N 1 0 499.999 4.924 40 0 JJABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)nc1 ZINC000022109103 555875893 /nfs/dbraw/zinc/87/58/93/555875893.db2.gz KUGMIMZIFXJTSF-UHFFFAOYSA-N 1 0 497.024 4.570 40 0 JJABRO C[C@@H]1C[C@@H](OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000026781440 556262562 /nfs/dbraw/zinc/26/25/62/556262562.db2.gz JPFWSRHZVJYIOU-DURWQBQJSA-N 1 0 450.667 4.986 40 0 JJABRO O[C@H](C[NH2+]Cc1ccccc1)Cn1c2ccccc2c2cc(I)ccc21 ZINC000028464528 556333702 /nfs/dbraw/zinc/33/37/02/556333702.db2.gz LCZAVVFQWOQCNW-GOSISDBHSA-N 1 0 456.327 4.550 40 0 JJABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 ZINC000032125146 556428778 /nfs/dbraw/zinc/42/87/78/556428778.db2.gz TUVWTQKSDXLMFB-UHFFFAOYSA-N 1 0 497.462 4.871 40 0 JJABRO O=C(Nc1ccccc1)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 ZINC000008635791 560210440 /nfs/dbraw/zinc/21/04/40/560210440.db2.gz PUPRIOQJVASNCM-IEUSDUHPSA-N 1 0 463.585 4.961 40 0 biogenic,in-vitro JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000008582767 562939922 /nfs/dbraw/zinc/93/99/22/562939922.db2.gz PMUNYGJMUDYHOB-JOCHJYFZSA-N 1 0 462.594 4.672 40 0 JJABRO COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000059559142 569606692 /nfs/dbraw/zinc/60/66/92/569606692.db2.gz QIMMLQFQVLGADO-CXUHLZMHSA-N 1 0 486.641 4.544 40 0 JJABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000033937300 569638872 /nfs/dbraw/zinc/63/88/72/569638872.db2.gz LVAFIIPZXZDWJY-JWQCQUIFSA-N 1 0 492.668 4.987 40 0 JJABRO C[C@H]1C[C@H](OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000035031522 569673936 /nfs/dbraw/zinc/67/39/36/569673936.db2.gz JPFWSRHZVJYIOU-RNJDCESWSA-N 1 0 450.667 4.986 40 0 JJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccc(F)cc4)cc23)cc1OC ZINC000072336311 569703439 /nfs/dbraw/zinc/70/34/39/569703439.db2.gz VUUXGEMGEILQTJ-UHFFFAOYSA-N 1 0 484.531 4.827 40 0 JJABRO C1=C\COCc2cc(ccc2OCC[NH+]2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1 ZINC000095938301 569730759 /nfs/dbraw/zinc/73/07/59/569730759.db2.gz HWXVIOGONBBTBY-ARJAWSKDSA-N 1 0 472.589 4.965 40 0 in-man JJABRO O=S(=O)(Cc1ccccc1)N1CC[C@]2(CC[N@H+](CC(c3ccccc3)c3ccccc3)C2)C1 ZINC000096071130 569732570 /nfs/dbraw/zinc/73/25/70/569732570.db2.gz SZIWUJYUCMJLPF-NDEPHWFRSA-N 1 0 460.643 4.746 40 0 JJABRO COc1ccccc1N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)CC1 ZINC000038836174 569808700 /nfs/dbraw/zinc/80/87/00/569808700.db2.gz XGLULRZZTFCYRB-SFHVURJKSA-N 1 0 462.421 4.563 40 0 JJABRO COc1ccccc1N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)CC1 ZINC000038836162 569808722 /nfs/dbraw/zinc/80/87/22/569808722.db2.gz YMUPRCINDYECEU-IBGZPJMESA-N 1 0 462.421 4.563 40 0 JJABRO O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000039768167 569811685 /nfs/dbraw/zinc/81/16/85/569811685.db2.gz HEPWCVMJTOATCJ-UHFFFAOYSA-N 1 0 459.565 4.649 40 0 JJABRO Cc1ccc(Cl)cc1N1CC[NH+](C[C@H](O)COCC(c2ccccc2)c2ccccc2)CC1 ZINC000040373120 569824253 /nfs/dbraw/zinc/82/42/53/569824253.db2.gz HJVIIKVAIIXPLD-SANMLTNESA-N 1 0 465.037 4.980 40 0 JJABRO [NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)N(c1ccc2ccccc2c1)c1ccc2ccccc2c1)C(=O)[O-] ZINC000145698497 569867839 /nfs/dbraw/zinc/86/78/39/569867839.db2.gz OLEMHISRYKZPLC-ZEQRLZLVSA-N 1 0 491.638 4.778 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223236086 569904443 /nfs/dbraw/zinc/90/44/43/569904443.db2.gz FTUQYCOWCPGSPF-FGZHOGPDSA-N 1 0 473.568 4.815 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223237234 569904496 /nfs/dbraw/zinc/90/44/96/569904496.db2.gz GPGRVCYQYNOZGU-YADHBBJMSA-N 1 0 484.467 4.559 40 0 JJABRO CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223242616 569904718 /nfs/dbraw/zinc/90/47/18/569904718.db2.gz PAESKUFULOMYQJ-DNQXCXABSA-N 1 0 450.608 4.665 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223260136 569905259 /nfs/dbraw/zinc/90/52/59/569905259.db2.gz DMGBFWQURPALQU-NHCUHLMSSA-N 1 0 460.434 4.713 40 0 JJABRO Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000223406956 569910154 /nfs/dbraw/zinc/91/01/54/569910154.db2.gz LUMBCYDWGVSENS-BWAHOGKJSA-N 1 0 475.614 4.939 40 0 JJABRO C[NH+]1CCC(Oc2ccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)cc2)CC1 ZINC000223591910 569917117 /nfs/dbraw/zinc/91/71/17/569917117.db2.gz UOSGNDRBUKEKNW-MOHJPFBDSA-N 1 0 461.587 4.631 40 0 JJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224199259 569936145 /nfs/dbraw/zinc/93/61/45/569936145.db2.gz FUHYGBUYGCIWPD-SVBPBHIXSA-N 1 0 489.689 4.708 40 0 JJABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)c1 ZINC000224607809 569950491 /nfs/dbraw/zinc/95/04/91/569950491.db2.gz DHAHWCLBAPPFML-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)cc1C ZINC000224608022 569950560 /nfs/dbraw/zinc/95/05/60/569950560.db2.gz ITIYGVCRWPVOMU-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000224622938 569951208 /nfs/dbraw/zinc/95/12/08/569951208.db2.gz IIXLAHBSPURSHF-UHFFFAOYSA-N 1 0 484.021 4.667 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)cc2)cc1 ZINC000224662500 569952665 /nfs/dbraw/zinc/95/26/65/569952665.db2.gz BIMVLLQFKUDJIT-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)c1C ZINC000224773554 569956990 /nfs/dbraw/zinc/95/69/90/569956990.db2.gz ITRAFEPRKCFPJI-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)c1 ZINC000224773674 569957019 /nfs/dbraw/zinc/95/70/19/569957019.db2.gz ZJCIMPQIWOQVDW-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO COc1cc(C[NH+]2CCC(NC(=S)Nc3ccc(C(C)C)cc3)CC2)cc(OC)c1OC ZINC000225228504 569984102 /nfs/dbraw/zinc/98/41/02/569984102.db2.gz STVMWMVQZQDRKX-UHFFFAOYSA-N 1 0 457.640 4.787 40 0 JJABRO Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)c1 ZINC000225625540 570010575 /nfs/dbraw/zinc/01/05/75/570010575.db2.gz XIMAFXWYJVZGDO-SXOMAYOGSA-N 1 0 496.640 4.885 40 0 JJABRO Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cc[nH+]cc1 ZINC000225681548 570014259 /nfs/dbraw/zinc/01/42/59/570014259.db2.gz BDGLMLLLFAWKMO-IZZNHLLZSA-N 1 0 482.613 4.577 40 0 JJABRO Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cc[nH+]cc1 ZINC000225681572 570014345 /nfs/dbraw/zinc/01/43/45/570014345.db2.gz BDGLMLLLFAWKMO-CLJLJLNGSA-N 1 0 482.613 4.577 40 0 JJABRO CC(C)(C)c1ccc(OCCOC[C@@H](O)C[NH+]2CCN(Cc3ccccc3)CC2)c(C(C)(C)C)c1 ZINC000226070584 570035681 /nfs/dbraw/zinc/03/56/81/570035681.db2.gz MKADZBWCJPOWIV-SANMLTNESA-N 1 0 482.709 4.856 40 0 JJABRO Cc1cc2c(cc1C[N@@H+]1CCCC[C@@H]1C[C@@H](NC(=O)CC(C)(C)C)c1ccccn1)n(C)c(=O)n2C ZINC000230035993 570043708 /nfs/dbraw/zinc/04/37/08/570043708.db2.gz WCFJJQUTKUHDBS-ISKFKSNPSA-N 1 0 491.680 4.619 40 0 JJABRO O=C(NCCSCc1ccccc1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408833775 570052928 /nfs/dbraw/zinc/05/29/28/570052928.db2.gz YEOURFHRXBCHQO-UHFFFAOYSA-N 1 0 459.659 4.668 40 0 JJABRO Cc1ccc(CSCCNC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000408856797 570056632 /nfs/dbraw/zinc/05/66/32/570056632.db2.gz DTUWFMJJGNWGML-UHFFFAOYSA-N 1 0 473.686 4.976 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000253500311 570101298 /nfs/dbraw/zinc/10/12/98/570101298.db2.gz BHUVNVHGOLLKJI-NOZRDPDXSA-N 1 0 494.640 4.647 40 0 JJABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000253500491 570101905 /nfs/dbraw/zinc/10/19/05/570101905.db2.gz QVAWYUOUSRCYRJ-NOZRDPDXSA-N 1 0 478.641 4.865 40 0 JJABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000253500490 570101950 /nfs/dbraw/zinc/10/19/50/570101950.db2.gz QVAWYUOUSRCYRJ-ILBGXUMGSA-N 1 0 478.641 4.865 40 0 JJABRO Cc1ccn(CCOc2ccc(C[N@@H+]3CCC[C@](O)(COc4cc(C)c(Cl)c(C)c4)C3)cc2)n1 ZINC000257205987 570109722 /nfs/dbraw/zinc/10/97/22/570109722.db2.gz BBKBOGSYULCAQM-HHHXNRCGSA-N 1 0 484.040 4.947 40 0 JJABRO CC1(C(=O)N2C[C@@H]3CC[C@H](Oc4cccc(F)c4)[C@@H]3C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257206037 570109751 /nfs/dbraw/zinc/10/97/51/570109751.db2.gz BBORGSYUZWEOLE-DFCKQENNSA-N 1 0 450.598 4.786 40 0 JJABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCC[NH+]3CCC(C)CC3)CCOCC2)c1 ZINC000257214058 570112318 /nfs/dbraw/zinc/11/23/18/570112318.db2.gz CKIHBHALWJSJCO-UHFFFAOYSA-N 1 0 468.613 4.689 40 0 JJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCC2(C[C@H](Oc3ccc(F)cc3)CO2)CC1 ZINC000257214474 570112490 /nfs/dbraw/zinc/11/24/90/570112490.db2.gz CMCVUENOXHLNMV-DEOSSOPVSA-N 1 0 452.570 4.654 40 0 JJABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409059958 570113678 /nfs/dbraw/zinc/11/36/78/570113678.db2.gz STTSLBVCASEGDM-MFWXTLQRSA-O 1 0 487.794 4.971 40 0 JJABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409062294 570114919 /nfs/dbraw/zinc/11/49/19/570114919.db2.gz RJPVHLICZBZJTC-FDYBNHDGSA-O 1 0 464.948 4.619 40 0 JJABRO NC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCC[N@@H+]2Cc2cccc(-c3ccccc3F)c2)c1 ZINC000257233227 570117979 /nfs/dbraw/zinc/11/79/79/570117979.db2.gz GOILEEPVSXPWNC-RUZDIDTESA-N 1 0 467.548 4.968 40 0 JJABRO COC1CCC(Cc2cccc(-c3ccccc3C(C)=O)c2)(C(=O)NC2CC[NH+](C)CC2)CC1 ZINC000257234569 570118472 /nfs/dbraw/zinc/11/84/72/570118472.db2.gz GUELHQLJBGVIMF-UHFFFAOYSA-N 1 0 462.634 4.885 40 0 JJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000409072699 570118912 /nfs/dbraw/zinc/11/89/12/570118912.db2.gz RWBGSFZLHQYUAF-VNILXRMASA-O 1 0 473.767 4.663 40 0 JJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000409075167 570119714 /nfs/dbraw/zinc/11/97/14/570119714.db2.gz WXVGWDRYLDZAHH-VNILXRMASA-O 1 0 473.767 4.663 40 0 JJABRO COc1ccc(Oc2cncc(C3CCN(C(=O)c4ccccc4C[NH+]4CCCC4)CC3)n2)cc1 ZINC000257246690 570122128 /nfs/dbraw/zinc/12/21/28/570122128.db2.gz IVIYNGXHOZYBIF-UHFFFAOYSA-N 1 0 472.589 4.893 40 0 JJABRO Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCC[N@H+](CCCc3ccccc3)C2)ccc1Cl ZINC000257248132 570122585 /nfs/dbraw/zinc/12/25/85/570122585.db2.gz JCGAFCMLSRDNHN-NDEPHWFRSA-N 1 0 485.068 4.991 40 0 JJABRO COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC[N@@H+]3CCCC[C@H]3C)CCOCC2)cc1 ZINC000257266887 570128474 /nfs/dbraw/zinc/12/84/74/570128474.db2.gz MEZQTWRCJDMGBP-OAQYLSRUSA-N 1 0 468.613 4.831 40 0 JJABRO CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(Br)cc2)C[C@@H]1Oc1ccccc1 ZINC000257275256 570131235 /nfs/dbraw/zinc/13/12/35/570131235.db2.gz NOOQOUFUGHKVNO-UPVQGACJSA-N 1 0 475.427 4.852 40 0 JJABRO O=C(c1ccccc1C[NH+]1CCCC1)N1CCC[C@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 ZINC000257279351 570132545 /nfs/dbraw/zinc/13/25/45/570132545.db2.gz OGEXPJSKVUXTPC-RLWLMLJZSA-N 1 0 454.998 4.779 40 0 JJABRO CN1C(=O)CCC[C@]12CN(CC(=O)NC(c1ccccc1)c1ccccc1)C[C@H]2c1ccc(F)cc1 ZINC000257284002 570133788 /nfs/dbraw/zinc/13/37/88/570133788.db2.gz PAVLEWHQAKGXOF-FREGXXQWSA-N 1 0 485.603 4.512 40 0 JJABRO Cc1c2cc(C)ccc2oc1C[N@@H+]1CCC[C@H]([C@](O)(CNC(=O)C(C)(C)C)c2ccccn2)C1 ZINC000257287117 570134726 /nfs/dbraw/zinc/13/47/26/570134726.db2.gz POOWXFGUNKHWTA-RBTNQOKQSA-N 1 0 463.622 4.707 40 0 JJABRO CO[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCCn3cccn3)cc2)CC1 ZINC000257296789 570137457 /nfs/dbraw/zinc/13/74/57/570137457.db2.gz REKJMVFCBLHMGK-MHZLTWQESA-N 1 0 467.585 4.941 40 0 JJABRO CN(C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2cccc(F)c2F)C[N@@H+]3Cc2ccccc2)o1 ZINC000257296658 570137545 /nfs/dbraw/zinc/13/75/45/570137545.db2.gz RDTOPELOVVYOQD-VDKIKQQVSA-N 1 0 479.571 4.750 40 0 JJABRO COc1cccc(-c2cccc(CC3(C(=O)NCCC[NH+]4CCC(C)CC4)CCOCC3)c2)c1 ZINC000257299681 570138336 /nfs/dbraw/zinc/13/83/36/570138336.db2.gz RRBGPUQYAPPVLY-UHFFFAOYSA-N 1 0 464.650 4.940 40 0 JJABRO Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3ccc(C[NH+]4CCCC4)cc3)n2)nc1 ZINC000257315167 570143083 /nfs/dbraw/zinc/14/30/83/570143083.db2.gz VAEYVGQXILCQTN-RUZDIDTESA-N 1 0 469.589 4.610 40 0 JJABRO CC1(C(=O)N2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2ccccc2F)CC[NH+](C2CCCC2)CC1 ZINC000257325345 570145911 /nfs/dbraw/zinc/14/59/11/570145911.db2.gz WSOHSLSXUDYLSQ-RPBOFIJWSA-N 1 0 469.645 4.743 40 0 JJABRO Cc1cccc(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCC[NH+](C)C)n1 ZINC000329013054 570181606 /nfs/dbraw/zinc/18/16/06/570181606.db2.gz MNDGKSMEJRUPHP-UHFFFAOYSA-N 1 0 459.516 4.610 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccc2)n1 ZINC000329037528 570182656 /nfs/dbraw/zinc/18/26/56/570182656.db2.gz ROEKBQLLJNBTSV-UHFFFAOYSA-N 1 0 469.433 4.742 40 0 JJABRO Cc1cc(Cl)cc(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000329069934 570183888 /nfs/dbraw/zinc/18/38/88/570183888.db2.gz ZBKYYEAMBRUBKG-UHFFFAOYSA-N 1 0 479.934 4.873 40 0 JJABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(COc2ccccc2)on1)N1CCC(Cc2ccccc2)CC1 ZINC000015673602 291550542 /nfs/dbraw/zinc/55/05/42/291550542.db2.gz ZEKOUHOXJCLSAA-UIOOFZCWSA-N 1 0 487.644 4.893 40 0 biogenic,in-vitro JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001371121 194105260 /nfs/dbraw/zinc/10/52/60/194105260.db2.gz VONVGTCWCAROOC-QHCPKHFHSA-N 1 0 450.558 4.802 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 ZINC000001375513 194110179 /nfs/dbraw/zinc/11/01/79/194110179.db2.gz KETLSXRBTPWSBY-QHCPKHFHSA-N 1 0 460.582 4.669 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000001374320 194108728 /nfs/dbraw/zinc/10/87/28/194108728.db2.gz PTXPONUVPRZGHV-DEOSSOPVSA-N 1 0 460.582 4.750 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374486 194108944 /nfs/dbraw/zinc/10/89/44/194108944.db2.gz PKGRAGDWZUVKEJ-AREMUKBSSA-N 1 0 498.587 4.626 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078317 194412004 /nfs/dbraw/zinc/41/20/04/194412004.db2.gz MFYFBTLFAAALRD-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000012635628 195067015 /nfs/dbraw/zinc/06/70/15/195067015.db2.gz KVMWPFYRGPMJFO-QHCPKHFHSA-N 1 0 478.662 4.837 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012703911 195092096 /nfs/dbraw/zinc/09/20/96/195092096.db2.gz PRLBICAWSXXVPH-UHFFFAOYSA-N 1 0 464.610 4.920 40 0 JJABRO O[C@H](Cc1ccc(Br)cc1)C[NH+]1CCC2(CC1)Nc1ccccc1-n1cccc12 ZINC000057719942 195358287 /nfs/dbraw/zinc/35/82/87/195358287.db2.gz HRTDMSBIVXTAFV-HXUWFJFHSA-N 1 0 452.396 4.560 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006192983 520596727 /nfs/dbraw/zinc/59/67/27/520596727.db2.gz YBIUOZDOYUGXRC-UHFFFAOYSA-N 1 0 470.614 4.607 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006193302 520647010 /nfs/dbraw/zinc/64/70/10/520647010.db2.gz BBQHGRSAXJAGDP-OAQYLSRUSA-N 1 0 464.679 4.924 40 0 JJABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3cccc(C)c3[nH]c2=O)cc1 ZINC000006078396 521123614 /nfs/dbraw/zinc/12/36/14/521123614.db2.gz WRXGYPKTDVJZKR-UHFFFAOYSA-N 1 0 466.651 4.776 40 0 JJABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000006078380 521124638 /nfs/dbraw/zinc/12/46/38/521124638.db2.gz XXEUCHNUNVLDGC-UHFFFAOYSA-N 1 0 466.651 4.776 40 0 JJABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000020108940 523020405 /nfs/dbraw/zinc/02/04/05/523020405.db2.gz IERQGEFGWLUNBE-IBGZPJMESA-N 1 0 464.031 4.525 40 0 JJABRO COCc1nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1CCc1ccccc1 ZINC000022448765 523211845 /nfs/dbraw/zinc/21/18/45/523211845.db2.gz FWGQCXWAWVNKFO-UHFFFAOYSA-N 1 0 494.639 4.613 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)NC3CCCCC3)cc2c1 ZINC000006197686 524057731 /nfs/dbraw/zinc/05/77/31/524057731.db2.gz VSXGWPALIYYUPA-UHFFFAOYSA-N 1 0 456.700 4.832 40 0 JJABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)c1C ZINC000044871721 524689828 /nfs/dbraw/zinc/68/98/28/524689828.db2.gz PPOXRJKVXRGSAF-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc2Cl)cc1 ZINC000044904280 525598211 /nfs/dbraw/zinc/59/82/11/525598211.db2.gz BNQWXUIGMXTHKI-OALUTQOASA-N 1 0 478.058 4.547 40 0 JJABRO O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H]([NH2+]CC3CCCCC3)CO[C@H]12 ZINC000004236493 527251485 /nfs/dbraw/zinc/25/14/85/527251485.db2.gz ZAPOGVBRNHMXQN-ZYQDXHPFSA-N 1 0 452.551 4.732 40 0 biogenic,in-vitro JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000006193210 554517052 /nfs/dbraw/zinc/51/70/52/554517052.db2.gz PKOGTRWLQARLED-UHFFFAOYSA-N 1 0 464.679 4.754 40 0 JJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)CC2)cc1 ZINC000009063149 554880779 /nfs/dbraw/zinc/88/07/79/554880779.db2.gz WHGMSUWJLIYSBZ-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498582 555422343 /nfs/dbraw/zinc/42/23/43/555422343.db2.gz SGHZPIBQZLLOBA-VWLOTQADSA-N 1 0 474.609 4.996 40 0 JJABRO COc1ccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498725 555423795 /nfs/dbraw/zinc/42/37/95/555423795.db2.gz FOTDMWBZWZJYHY-XMMPIXPASA-N 1 0 476.581 4.631 40 0 JJABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499328 555430409 /nfs/dbraw/zinc/43/04/09/555430409.db2.gz ILKXFFDDIQXEOY-DEOSSOPVSA-N 1 0 460.582 4.750 40 0 JJABRO CCC[C@@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500108 555436448 /nfs/dbraw/zinc/43/64/48/555436448.db2.gz SKAZZRNLDNHDKR-QHCPKHFHSA-N 1 0 460.582 4.750 40 0 JJABRO CCC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500194 555437656 /nfs/dbraw/zinc/43/76/56/555437656.db2.gz PEMVRRGHPREMMR-NRFANRHFSA-N 1 0 480.613 4.674 40 0 JJABRO CC(C)[C@@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500685 555442885 /nfs/dbraw/zinc/44/28/85/555442885.db2.gz ZWNDLJFIDRZCPF-DEOSSOPVSA-N 1 0 478.597 4.500 40 0 JJABRO COc1cc(OC)cc(-c2cc3nc4c(c(N5CC[NH+](C6CCCCC6)CC5)n3n2)CCCC4)c1 ZINC000013562837 555497823 /nfs/dbraw/zinc/49/78/23/555497823.db2.gz ULIYBQPAEFXARP-UHFFFAOYSA-N 1 0 475.637 4.747 40 0 JJABRO CCOC(=O)c1sc2sc(C(=O)OCC)c(C[NH+](CC)CC)c2c1CN(CC)CC ZINC000013563424 555498419 /nfs/dbraw/zinc/49/84/19/555498419.db2.gz MELWZDRJQATBTA-UHFFFAOYSA-N 1 0 454.658 5.000 40 0 JJABRO COc1ccccc1C[NH2+]Cc1cc2c(-c3ccc(C)cc3)nn(-c3ccccc3)c2[nH]c1=O ZINC000013564703 555499465 /nfs/dbraw/zinc/49/94/65/555499465.db2.gz DITWPCPHNURSFY-UHFFFAOYSA-N 1 0 450.542 4.988 40 0 JJABRO Cc1sc(NC(=O)C[N@H+](C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C ZINC000013565782 555502858 /nfs/dbraw/zinc/50/28/58/555502858.db2.gz BNDIWCOLTNBOGF-UHFFFAOYSA-N 1 0 454.640 4.867 40 0 JJABRO CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 ZINC000019931847 555549410 /nfs/dbraw/zinc/54/94/10/555549410.db2.gz YNCNWJSSZVUMPV-UHFFFAOYSA-N 1 0 496.048 4.501 40 0 JJABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)cc2)C1 ZINC000020047697 555617805 /nfs/dbraw/zinc/61/78/05/555617805.db2.gz MARSAWMEJYEHLN-HXUWFJFHSA-N 1 0 463.603 4.972 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)cc1C ZINC000010314942 555681337 /nfs/dbraw/zinc/68/13/37/555681337.db2.gz KMKPLQNTZFGUMF-UHFFFAOYSA-N 1 0 463.603 4.952 40 0 JJABRO Clc1ccc(COc2cccc(C[NH2+]CCSc3nnnn3-c3ccccc3)c2)cc1 ZINC000022107875 555874584 /nfs/dbraw/zinc/87/45/84/555874584.db2.gz WMLAAKAVFUHAQX-UHFFFAOYSA-N 1 0 451.983 4.777 40 0 JJABRO COc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl ZINC000022107798 555874605 /nfs/dbraw/zinc/87/46/05/555874605.db2.gz DQVLTMDZDIHPMI-UHFFFAOYSA-N 1 0 482.009 4.785 40 0 JJABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000022107770 555874737 /nfs/dbraw/zinc/87/47/37/555874737.db2.gz SHZIPFVUXHSWFL-UHFFFAOYSA-N 1 0 482.009 4.785 40 0 JJABRO c1ccc(C(c2ccccc2)[NH+]2CCN([C@@H](c3nnnn3C3CCCC3)c3cccnc3)CC2)cc1 ZINC000022931181 555984113 /nfs/dbraw/zinc/98/41/13/555984113.db2.gz QJZHCHHRWOQDDR-MUUNZHRXSA-N 1 0 479.632 4.680 40 0 JJABRO CCOc1cc(C[NH2+]CCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000023471892 556074021 /nfs/dbraw/zinc/07/40/21/556074021.db2.gz MARMDAUBLMGOGI-UHFFFAOYSA-N 1 0 483.834 4.502 40 0 JJABRO Nc1cc(N)[nH+]c(SCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)n1 ZINC000013076071 556277823 /nfs/dbraw/zinc/27/78/23/556277823.db2.gz ICQZVIZKOBZAHP-LVVQTXMXSA-N 1 0 470.602 4.556 40 0 JJABRO CC1=C[C@@H](C[NH+]2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1 ZINC000030883014 556386716 /nfs/dbraw/zinc/38/67/16/556386716.db2.gz LDBKWTWAZGTUCV-RSEQLOHWSA-N 1 0 461.654 4.786 40 0 biogenic,in-vitro JJABRO Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCC(C(N)=O)CC4)C=C3C)o2)cc1 ZINC000030883171 556386739 /nfs/dbraw/zinc/38/67/39/556386739.db2.gz GYCZCCHABRSISQ-HJOGWXRNSA-N 1 0 450.627 4.639 40 0 biogenic,in-vitro JJABRO COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+]4CCC(CO)CC4)C=C3C)o2)cc1 ZINC000030883205 556387086 /nfs/dbraw/zinc/38/70/86/556387086.db2.gz CICRAVSSLVAPNV-LSQMVHIFSA-N 1 0 453.627 4.847 40 0 biogenic,in-vitro JJABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)CC1 ZINC000030939408 556388490 /nfs/dbraw/zinc/38/84/90/556388490.db2.gz JUMCPAGGDFPXQE-UHFFFAOYSA-N 1 0 469.651 4.736 40 0 JJABRO CC1=C[C@@H](C[NH+]2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000035442756 560079551 /nfs/dbraw/zinc/07/95/51/560079551.db2.gz VCNRARVLCZHOSU-FIXSFTCYSA-N 1 0 490.627 4.885 40 0 biogenic,in-vitro JJABRO CC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937036 569638459 /nfs/dbraw/zinc/63/84/59/569638459.db2.gz DXRDHHJJYSLTAL-ILBGXUMGSA-N 1 0 478.641 4.596 40 0 JJABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937284 569638990 /nfs/dbraw/zinc/63/89/90/569638990.db2.gz YNCQMVVZCYBUEJ-ZEQKJWHPSA-N 1 0 492.668 4.987 40 0 JJABRO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CCN(Cc2ccc(Br)cc2)CC1 ZINC000038831389 569808577 /nfs/dbraw/zinc/80/85/77/569808577.db2.gz LDXUKXUQXWTCLJ-UHFFFAOYSA-N 1 0 484.482 4.963 40 0 JJABRO O=C([C@H]1CCC[N@H+](Cc2c(Cl)cccc2Cl)C1)N1CCN(c2ccccc2F)CC1 ZINC000038851339 569808858 /nfs/dbraw/zinc/80/88/58/569808858.db2.gz FHGBODVDOKNTQV-KRWDZBQOSA-N 1 0 450.385 4.693 40 0 JJABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000039759780 569811522 /nfs/dbraw/zinc/81/15/22/569811522.db2.gz JYPDNYUZJRTKRU-UHFFFAOYSA-N 1 0 481.593 4.786 40 0 JJABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224395815 569943137 /nfs/dbraw/zinc/94/31/37/569943137.db2.gz ADXMFCZKOMVOOL-FTJBHMTQSA-N 1 0 493.652 4.538 40 0 JJABRO CN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224607231 569950441 /nfs/dbraw/zinc/95/04/41/569950441.db2.gz QLJZEBNKNOSTHT-UHFFFAOYSA-N 1 0 498.048 4.691 40 0 JJABRO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)c1 ZINC000224773739 569956985 /nfs/dbraw/zinc/95/69/85/569956985.db2.gz FWYVIJRBHCPRJL-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2C[NH+]2CCCC2)ccc1C ZINC000224773334 569957030 /nfs/dbraw/zinc/95/70/30/569957030.db2.gz XTKCGBMOIJQCPG-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2C)cc1 ZINC000224777305 569957187 /nfs/dbraw/zinc/95/71/87/569957187.db2.gz FSXVGBOZUQALAQ-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cc[nH+]cc2)N1CCCNc1ccccc1 ZINC000225037147 569970945 /nfs/dbraw/zinc/97/09/45/569970945.db2.gz XOWMUWPXAFIQHP-RPBOFIJWSA-N 1 0 454.603 4.742 40 0 JJABRO COc1cc(C[NH+]2CCC(NC(=S)Nc3cccc(C)c3Cl)CC2)cc(OC)c1OC ZINC000225227609 569984114 /nfs/dbraw/zinc/98/41/14/569984114.db2.gz VNDXZQDELAILJM-UHFFFAOYSA-N 1 0 464.031 4.625 40 0 JJABRO COc1cc(C[NH+]2CCC(NC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc(OC)c1OC ZINC000225229195 569984245 /nfs/dbraw/zinc/98/42/45/569984245.db2.gz STANOPZZUOMWHT-UHFFFAOYSA-N 1 0 468.381 4.805 40 0 JJABRO C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 ZINC000225571567 570006555 /nfs/dbraw/zinc/00/65/55/570006555.db2.gz IJFKFCOQJHXNNE-NHCUHLMSSA-N 1 0 454.586 4.869 40 0 JJABRO COc1ccc(C2(C(=O)Nc3ccc(OCCC[NH+]4CCC(C)CC4)cc3)CCOCC2)cc1 ZINC000225584549 570007639 /nfs/dbraw/zinc/00/76/39/570007639.db2.gz VGUSDYROFIOMPD-UHFFFAOYSA-N 1 0 466.622 4.883 40 0 JJABRO Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)c1 ZINC000225642951 570011764 /nfs/dbraw/zinc/01/17/64/570011764.db2.gz HLWSKZHGWYOUHW-UIOOFZCWSA-N 1 0 482.613 4.577 40 0 JJABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 ZINC000225716110 570017094 /nfs/dbraw/zinc/01/70/94/570017094.db2.gz GKOMXUHDJSGDDF-RUZDIDTESA-N 1 0 485.694 4.654 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000253500310 570101362 /nfs/dbraw/zinc/10/13/62/570101362.db2.gz BHUVNVHGOLLKJI-ILBGXUMGSA-N 1 0 494.640 4.647 40 0 JJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000253500552 570102253 /nfs/dbraw/zinc/10/22/53/570102253.db2.gz WDHTVSRQCNPJFB-NOZRDPDXSA-N 1 0 478.641 4.946 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccc(F)cc2Cl)C1 ZINC000257201578 570108177 /nfs/dbraw/zinc/10/81/77/570108177.db2.gz AIFBPENYCLOBDF-JWQCQUIFSA-N 1 0 468.956 4.863 40 0 JJABRO Cc1ccc(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)s1 ZINC000257205861 570109501 /nfs/dbraw/zinc/10/95/01/570109501.db2.gz BAWPMTPKVAVLDP-AREMUKBSSA-N 1 0 490.113 4.844 40 0 JJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409052788 570110466 /nfs/dbraw/zinc/11/04/66/570110466.db2.gz ICTUAWODDNCIOL-STZSGJMDSA-O 1 0 491.757 4.802 40 0 JJABRO COc1cccc(CN(C)C(=O)C[NH+]2CCC(COc3ccc(Cl)c(Cl)c3)(OC)CC2)c1 ZINC000257208542 570110496 /nfs/dbraw/zinc/11/04/96/570110496.db2.gz BMOXGUUSOFKVBV-UHFFFAOYSA-N 1 0 481.420 4.520 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409055265 570111519 /nfs/dbraw/zinc/11/15/19/570111519.db2.gz KPNQYTVUBKOORY-UIOOFZCWSA-O 1 0 490.027 4.511 40 0 JJABRO COc1ccc(-c2ccccc2)cc1C[N@@H+]1CCC[C@@](C)(c2nc(C)cc(C(=O)N(C)C)n2)C1 ZINC000257213283 570112085 /nfs/dbraw/zinc/11/20/85/570112085.db2.gz CGXGGGUTDRODBO-MUUNZHRXSA-N 1 0 458.606 4.716 40 0 JJABRO O=C(CN1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1nc2ccc(Cl)cc2s1 ZINC000257217037 570113158 /nfs/dbraw/zinc/11/31/58/570113158.db2.gz CXEGFRFHRJPGDE-URXFXBBRSA-N 1 0 472.010 4.729 40 0 JJABRO Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 ZINC000409059957 570113675 /nfs/dbraw/zinc/11/36/75/570113675.db2.gz STTSLBVCASEGDM-MBVXVFGZSA-O 1 0 487.794 4.971 40 0 JJABRO CC1(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257220024 570114169 /nfs/dbraw/zinc/11/41/69/570114169.db2.gz DJFGKVXRKCRICQ-VWLOTQADSA-N 1 0 457.618 4.555 40 0 JJABRO CO[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCn3ccc(C)n3)cc2)CC1 ZINC000257220689 570114264 /nfs/dbraw/zinc/11/42/64/570114264.db2.gz DLSMXDXCHDHWBP-MHZLTWQESA-N 1 0 467.585 4.860 40 0 JJABRO CC1(C(=O)N2CCOC[C@@H](Cc3cccc4occc43)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257221017 570114458 /nfs/dbraw/zinc/11/44/58/570114458.db2.gz DNEGMLSREHROGK-DEOSSOPVSA-N 1 0 460.618 4.795 40 0 JJABRO O=C(c1c[nH]nc1[C@@H]1CC[N@H+](Cc2ccccc2OC2CCCC2)C1)N1CCc2ccccc2C1 ZINC000257229954 570117002 /nfs/dbraw/zinc/11/70/02/570117002.db2.gz GACRXWPQHZGFPP-XMMPIXPASA-N 1 0 470.617 4.919 40 0 JJABRO COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)CCCO2)cc1 ZINC000257233678 570118143 /nfs/dbraw/zinc/11/81/43/570118143.db2.gz GQFDKSINCHNWFK-CCLHPLFOSA-N 1 0 454.586 4.584 40 0 JJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000409072702 570118951 /nfs/dbraw/zinc/11/89/51/570118951.db2.gz RWBGSFZLHQYUAF-VZGOGJKNSA-O 1 0 473.767 4.663 40 0 JJABRO COc1ccc(Nc2ncccc2C(=O)N2C[C@@H](c3ccccc3)[C@@H]3[NH2+]CCCCC[C@@H]32)cc1 ZINC000257238491 570119758 /nfs/dbraw/zinc/11/97/58/570119758.db2.gz HLFANUQQDBXWDR-GSDHBNRESA-N 1 0 456.590 4.974 40 0 JJABRO CC(C)CN1C(=O)CCC[C@]12CN(C(=O)c1ccccc1C[NH+]1CCCC1)C[C@H]2c1ccccc1 ZINC000257239820 570120287 /nfs/dbraw/zinc/12/02/87/570120287.db2.gz HQXULXXHKDYEDV-BHBYDHKZSA-N 1 0 473.661 4.929 40 0 JJABRO COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCC[NH+]3CCC(C)CC3)CCCO2)cc1 ZINC000257240390 570120406 /nfs/dbraw/zinc/12/04/06/570120406.db2.gz HTEZQVXUZILJQR-MUUNZHRXSA-N 1 0 468.613 4.831 40 0 JJABRO CCN(C(=O)c1cccc(-n2nc(C)cc2C)c1)[C@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257243439 570121044 /nfs/dbraw/zinc/12/10/44/570121044.db2.gz IGYXYVIODGOSDR-SVBPBHIXSA-N 1 0 472.633 4.994 40 0 JJABRO Cc1cc(C(F)F)n(CC(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[N@H+](C)[C@H]3Cc2ccccc2)n1 ZINC000257247546 570122415 /nfs/dbraw/zinc/12/24/15/570122415.db2.gz IZLJJWOAIVVDPX-URZCRDEJSA-N 1 0 456.581 4.604 40 0 JJABRO CCN(C(=O)c1cccc(Cn2ccnc2C)c1)[C@@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257251159 570123421 /nfs/dbraw/zinc/12/34/21/570123421.db2.gz JPRSOXNTWBIOMR-KAYWLYCHSA-N 1 0 472.633 4.744 40 0 JJABRO COc1ccc(C(=O)N2CCN(C)[C@@H](c3ccc(OC(C)C)cc3)C2)cc1NCc1cccnc1 ZINC000257252306 570123867 /nfs/dbraw/zinc/12/38/67/570123867.db2.gz JUHQVPBSFYOZQI-AREMUKBSSA-N 1 0 474.605 4.618 40 0 JJABRO CC(=O)Nc1cccc(NC(=O)CCC[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2NC(=O)OC(C)(C)C)c1 ZINC000257254786 570124640 /nfs/dbraw/zinc/12/46/40/570124640.db2.gz KERAATMBKCDFSU-RDGATRHJSA-N 1 0 494.636 4.779 40 0 JJABRO COc1ccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3ccccc3C[NH+]3CCCC3)C2)cc1 ZINC000257266513 570128620 /nfs/dbraw/zinc/12/86/20/570128620.db2.gz MDIGWZCKKWFUPH-QFIPXVFZSA-N 1 0 472.589 4.893 40 0 JJABRO C[N@@H+]1CCC[C@](CCCc2cnccn2)(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)C1 ZINC000257275416 570131175 /nfs/dbraw/zinc/13/11/75/570131175.db2.gz NPHVFRHGKRHLBF-LJAQVGFWSA-N 1 0 471.649 4.541 40 0 JJABRO Cc1ccc(N2C[C@@]3(CCC[N@H+](Cc4cccc(OCc5ccccn5)c4)CC3)OCC2=O)cc1 ZINC000257290169 570135500 /nfs/dbraw/zinc/13/55/00/570135500.db2.gz QBWFKBUOJBROFG-LJAQVGFWSA-N 1 0 471.601 4.757 40 0 JJABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCC[C@]2(C[C@@H](Oc3ccc(F)cc3)CO2)C1 ZINC000257296421 570137350 /nfs/dbraw/zinc/13/73/50/570137350.db2.gz RCUMOFQFRMKICI-SQHAQQRYSA-N 1 0 452.570 4.654 40 0 JJABRO Cc1sc(NC(=O)CN2C[C@H](OCc3ccccc3)[C@]3(CCCO3)C2)nc1-c1ccccc1 ZINC000257299910 570138348 /nfs/dbraw/zinc/13/83/48/570138348.db2.gz RSDMMTFGOBUQCU-NVQXNPDNSA-N 1 0 463.603 4.507 40 0 JJABRO C[N@@H+](Cc1ccc(OCc2ccccn2)cc1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257300586 570138640 /nfs/dbraw/zinc/13/86/40/570138640.db2.gz RUXCCWMOTLKIDE-HXUWFJFHSA-N 1 0 470.495 4.522 40 0 JJABRO CN(C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)c(F)c2)C[N@@H+]3Cc2ccccc2)o1 ZINC000257312481 570142285 /nfs/dbraw/zinc/14/22/85/570142285.db2.gz UODLVOZKDGLFIG-JQYIIUTOSA-N 1 0 479.571 4.750 40 0 JJABRO CC(C)n1nccc1NC(=O)CN1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257317909 570143774 /nfs/dbraw/zinc/14/37/74/570143774.db2.gz VLRHZGQLIGEPSQ-NRFANRHFSA-N 1 0 482.032 4.806 40 0 JJABRO CC(C)C[C@]1(O)CCN(CC(=O)Nc2ncc(Cc3ccccc3F)s2)C[C@@H]1Oc1ccccc1 ZINC000257325687 570146039 /nfs/dbraw/zinc/14/60/39/570146039.db2.gz WTZZCLVBZRNFJL-RPLLCQBOSA-N 1 0 497.636 4.742 40 0 JJABRO Cc1noc2nc(C)cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCCC[C@H]5[N@H+](C)[C@H]4Cc3ccccc3)c12 ZINC000257326455 570146356 /nfs/dbraw/zinc/14/63/56/570146356.db2.gz WXGYJZHMCUWNSO-KGRBZTTASA-N 1 0 458.606 4.928 40 0 JJABRO Cc1c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4[N@H+](C)[C@H]3Cc2ccccc2)sc2[nH]cnc(=O)c12 ZINC000257329864 570147512 /nfs/dbraw/zinc/14/75/12/570147512.db2.gz XLVATKQMFCGZNU-OEKBOXOOSA-N 1 0 476.646 4.794 40 0 JJABRO Cc1ccccc1C[N@@H+](C)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(Cl)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000257330067 570147531 /nfs/dbraw/zinc/14/75/31/570147531.db2.gz XMQKGEIZCBDINC-LUKWVAJMSA-N 1 0 478.992 4.693 40 0 JJABRO Cc1cnn(CCCOc2ccc(C[NH+]3CCC(O)(COc4ccc(C)cc4C)CC3)cc2)c1 ZINC000257339298 570150299 /nfs/dbraw/zinc/15/02/99/570150299.db2.gz ZBDCANAQZNKWGY-UHFFFAOYSA-N 1 0 463.622 4.683 40 0 JJABRO C[C@]12C[C@@H](c3ccccc3F)N(C(=O)c3cccc(OCC[NH+]4CCCC4)c3)[C@H]1CCCCC(=O)N2 ZINC000257340911 570150719 /nfs/dbraw/zinc/15/07/19/570150719.db2.gz ZIARZBUDSQWQQR-ZEZDXWPOSA-N 1 0 493.623 4.705 40 0 JJABRO COC1(COc2ccc(Cl)c(Cl)c2)CC[NH+](Cc2ccc(OCCCNC(C)=O)cc2)CC1 ZINC000257341875 570150861 /nfs/dbraw/zinc/15/08/61/570150861.db2.gz ZMHCKQVOYZJRHF-UHFFFAOYSA-N 1 0 495.447 4.958 40 0 JJABRO Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCC[NH+](C)C)n2)cc1Cl ZINC000328962920 570179555 /nfs/dbraw/zinc/17/95/55/570179555.db2.gz BKQAKLOCSJCQIA-UHFFFAOYSA-N 1 0 479.934 4.955 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2cc(Cl)cc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329011467 570181536 /nfs/dbraw/zinc/18/15/36/570181536.db2.gz MEVJSZQATPQKLS-UHFFFAOYSA-N 1 0 486.325 4.910 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2ccccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329021281 570182046 /nfs/dbraw/zinc/18/20/46/570182046.db2.gz OFOOYMCOWVIOSV-UHFFFAOYSA-N 1 0 485.432 4.622 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2c(Cl)cccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329068672 570183739 /nfs/dbraw/zinc/18/37/39/570183739.db2.gz YRVCRTWGKMHEGX-UHFFFAOYSA-N 1 0 486.325 4.910 40 0 JJABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001325150 194086031 /nfs/dbraw/zinc/08/60/31/194086031.db2.gz BRFANIXVGRFHEN-QFIPXVFZSA-N 1 0 494.640 4.717 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000001371127 194105211 /nfs/dbraw/zinc/10/52/11/194105211.db2.gz LVKITAHDFQIKSC-OAQYLSRUSA-N 1 0 450.558 4.802 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001371123 194105223 /nfs/dbraw/zinc/10/52/23/194105223.db2.gz VONVGTCWCAROOC-HSZRJFAPSA-N 1 0 450.558 4.802 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001371590 194105893 /nfs/dbraw/zinc/10/58/93/194105893.db2.gz YRFYGFWBAHDLKJ-QHCPKHFHSA-N 1 0 450.558 4.802 40 0 JJABRO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374623 194108965 /nfs/dbraw/zinc/10/89/65/194108965.db2.gz GSZSNYUWZNBTGD-JOCHJYFZSA-N 1 0 452.603 4.564 40 0 JJABRO CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001374478 194109058 /nfs/dbraw/zinc/10/90/58/194109058.db2.gz KUSLNVUVTLEAAP-XMMPIXPASA-N 1 0 474.609 4.740 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375348 194109858 /nfs/dbraw/zinc/10/98/58/194109858.db2.gz AAIQPCDRGYCBDB-SANMLTNESA-N 1 0 482.588 4.926 40 0 JJABRO COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCCOc1ccc(C(N)=[NH2+])cc1 ZINC000003786875 194361695 /nfs/dbraw/zinc/36/16/95/194361695.db2.gz VAYJLOGCWOXMAS-UHFFFAOYSA-N 1 0 455.599 4.866 40 0 in-man JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 ZINC000006078296 194411961 /nfs/dbraw/zinc/41/19/61/194411961.db2.gz SCMUZCBXLZYIPX-UHFFFAOYSA-N 1 0 450.652 4.994 40 0 JJABRO COCC[NH2+][C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2ccc(Cl)c(F)c2)C1 ZINC000012603187 195048409 /nfs/dbraw/zinc/04/84/09/195048409.db2.gz OLCAPHIUIBWTFV-AGCMCZDNSA-N 1 0 485.987 4.541 40 0 biogenic,in-vitro JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000012635712 195067342 /nfs/dbraw/zinc/06/73/42/195067342.db2.gz RNLOIINNTWHIOH-VWLOTQADSA-N 1 0 476.690 4.548 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012706019 195092694 /nfs/dbraw/zinc/09/26/94/195092694.db2.gz RMIZKMHGQNNNME-UHFFFAOYSA-N 1 0 464.610 4.920 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCC[N@@H+]3CC)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000012708939 195093869 /nfs/dbraw/zinc/09/38/69/195093869.db2.gz YNVPXPDQOYKASO-QFIPXVFZSA-N 1 0 466.557 4.584 40 0 JJABRO O[C@@H](Cc1ccc(Br)cc1)C[NH+]1CCC2(CC1)Nc1ccccc1-n1cccc12 ZINC000057719953 195358368 /nfs/dbraw/zinc/35/83/68/195358368.db2.gz HRTDMSBIVXTAFV-FQEVSTJZSA-N 1 0 452.396 4.560 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409051513 195502343 /nfs/dbraw/zinc/50/23/43/195502343.db2.gz ANVABNIGVTUTOD-FTJBHMTQSA-O 1 0 490.027 4.511 40 0 JJABRO CC[NH+](CC)CCC(=O)N1N=C(c2ccco2)C[C@@H]1C1=N[C@@H](c2ccccc2)N=C1c1ccccc1 ZINC000019074336 520588847 /nfs/dbraw/zinc/58/88/47/520588847.db2.gz ADTHWNCXVHCECK-GIGWZHCTSA-N 1 0 481.600 4.959 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 ZINC000006078173 520597015 /nfs/dbraw/zinc/59/70/15/520597015.db2.gz UEPUOAXNCXFJJI-UHFFFAOYSA-N 1 0 496.677 4.785 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000006193126 520620160 /nfs/dbraw/zinc/62/01/60/520620160.db2.gz YNAFNFCEJAILSI-UHFFFAOYSA-N 1 0 456.700 4.886 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006193301 520646103 /nfs/dbraw/zinc/64/61/03/520646103.db2.gz BBQHGRSAXJAGDP-NRFANRHFSA-N 1 0 464.679 4.924 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(C)cc1C ZINC000006078335 520646934 /nfs/dbraw/zinc/64/69/34/520646934.db2.gz ZQVCYJATLPHRHK-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CCOc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 ZINC000006078345 521124526 /nfs/dbraw/zinc/12/45/26/521124526.db2.gz NURKLLDRPMZELD-UHFFFAOYSA-N 1 0 496.677 4.866 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)Nc3ccc(C)cc3)cc2c1 ZINC000006078341 521284205 /nfs/dbraw/zinc/28/42/05/521284205.db2.gz SKODYCHZYLFSBB-UHFFFAOYSA-N 1 0 466.651 4.776 40 0 JJABRO COc1cc(C[NH2+]C2CCCCC2)ccc1OCC(=O)NC(=O)/C=C/c1ccc(C(C)C)cc1 ZINC000022574468 522441073 /nfs/dbraw/zinc/44/10/73/522441073.db2.gz HBCQALTVTOMFNP-FOWTUZBSSA-N 1 0 464.606 4.976 40 0 JJABRO COc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195515 522462372 /nfs/dbraw/zinc/46/23/72/522462372.db2.gz FLCDHXDUZOQBDO-NRFANRHFSA-N 1 0 460.343 4.999 40 0 JJABRO CN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000044871652 523635327 /nfs/dbraw/zinc/63/53/27/523635327.db2.gz NUTXGUMEZLBVMR-UHFFFAOYSA-N 1 0 498.048 4.691 40 0 JJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500652 526096809 /nfs/dbraw/zinc/09/68/09/526096809.db2.gz ZLAPBYUWORMBAJ-RUZDIDTESA-N 1 0 474.609 4.996 40 0 JJABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000044857213 526656710 /nfs/dbraw/zinc/65/67/10/526656710.db2.gz VFBLISRIMPFXGF-GDLZYMKVSA-N 1 0 485.653 4.987 40 0 JJABRO CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000000898759 553833338 /nfs/dbraw/zinc/83/33/38/553833338.db2.gz NCALAYAMQHIWMN-WSCWJOSJSA-N 1 0 464.606 4.799 40 0 biogenic,in-vitro JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3ccc(C)cc3C)cc2c1 ZINC000000928153 553865491 /nfs/dbraw/zinc/86/54/91/553865491.db2.gz NPROEUBRQHWXQP-UHFFFAOYSA-N 1 0 478.662 4.838 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1OC ZINC000006078316 554503442 /nfs/dbraw/zinc/50/34/42/554503442.db2.gz GQFXTQCRCRNYAD-UHFFFAOYSA-N 1 0 496.677 4.703 40 0 JJABRO CCc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000006134846 554506758 /nfs/dbraw/zinc/50/67/58/554506758.db2.gz ONEWYWCYKPBFIU-UHFFFAOYSA-N 1 0 466.651 4.640 40 0 JJABRO CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCC[N@@H+]1CC ZINC000008829030 554719453 /nfs/dbraw/zinc/71/94/53/554719453.db2.gz JIGHTSCVIRSNIU-JOCHJYFZSA-N 1 0 478.662 4.919 40 0 JJABRO Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CC[NH+](C)CC4)cc3)o2)cc1Cl ZINC000008831734 554723607 /nfs/dbraw/zinc/72/36/07/554723607.db2.gz RJXWIQBHFZFZEU-UHFFFAOYSA-N 1 0 469.010 4.787 40 0 JJABRO COc1c(Br)c2ccccc2cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000008832656 554727648 /nfs/dbraw/zinc/72/76/48/554727648.db2.gz MLDBDKQDSJPQAS-UHFFFAOYSA-N 1 0 454.368 4.615 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 ZINC000013494738 555405912 /nfs/dbraw/zinc/40/59/12/555405912.db2.gz IINGMSIYMIJREP-AREMUKBSSA-N 1 0 498.587 4.708 40 0 JJABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013498623 555423038 /nfs/dbraw/zinc/42/30/38/555423038.db2.gz GKYSFFQZJSXVTF-HSZRJFAPSA-N 1 0 466.630 4.810 40 0 JJABRO COc1ccc2cc(C[N@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498746 555424249 /nfs/dbraw/zinc/42/42/49/555424249.db2.gz RSMIXXOBKQHJAY-SANMLTNESA-N 1 0 486.620 4.713 40 0 JJABRO Cc1cc2cc(C[N@@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498904 555425894 /nfs/dbraw/zinc/42/58/94/555425894.db2.gz PGSNHSLHVLPSHU-AZGAKELHSA-N 1 0 492.668 4.842 40 0 JJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2cccc(Cl)c2C)cc1 ZINC000010111156 555622182 /nfs/dbraw/zinc/62/21/82/555622182.db2.gz XIPVMLFQSZPRKR-UHFFFAOYSA-N 1 0 492.085 4.534 40 0 JJABRO O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1 ZINC000010111143 555622198 /nfs/dbraw/zinc/62/21/98/555622198.db2.gz VBFJMYHZCMPSMX-UHFFFAOYSA-N 1 0 498.476 4.571 40 0 JJABRO CCOc1cc(CNCC[NH+](CC)CC)cc(Br)c1OCc1ccc(F)cc1 ZINC000022075557 555871170 /nfs/dbraw/zinc/87/11/70/555871170.db2.gz YHLVBJQGXGGAPD-UHFFFAOYSA-N 1 0 453.396 4.997 40 0 JJABRO COc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000022107791 555874555 /nfs/dbraw/zinc/87/45/55/555874555.db2.gz OFOADLNITJQZMX-UHFFFAOYSA-N 1 0 482.009 4.785 40 0 JJABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1 ZINC000022107934 555874671 /nfs/dbraw/zinc/87/46/71/555874671.db2.gz UWQNJNJVXLXJNB-UHFFFAOYSA-N 1 0 482.009 4.785 40 0 JJABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)ccc1OCc1cccc(Cl)c1 ZINC000022108069 555875038 /nfs/dbraw/zinc/87/50/38/555875038.db2.gz LARFNWQQBPVMIF-UHFFFAOYSA-N 1 0 482.009 4.785 40 0 JJABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1F ZINC000022108843 555875536 /nfs/dbraw/zinc/87/55/36/555875536.db2.gz QGKDJRAEHDAHDD-UHFFFAOYSA-N 1 0 479.581 4.661 40 0 JJABRO CCOc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl ZINC000022109212 555876196 /nfs/dbraw/zinc/87/61/96/555876196.db2.gz IKFCGLQQVLGKLM-UHFFFAOYSA-N 1 0 482.437 4.767 40 0 JJABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000016681631 556151100 /nfs/dbraw/zinc/15/11/00/556151100.db2.gz AWMJRIJHEFUPPJ-UHFFFAOYSA-N 1 0 450.366 4.564 40 0 JJABRO CC[C@H](c1nnnn1C1CCCC1)[N@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064253 556261930 /nfs/dbraw/zinc/26/19/30/556261930.db2.gz WXBSXDNNHKAUPY-XMMPIXPASA-N 1 0 464.614 4.924 40 0 JJABRO Cc1ccc(OC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(C)(C)C)c1 ZINC000026780799 556262348 /nfs/dbraw/zinc/26/23/48/556262348.db2.gz UUTRQJFXIJFZDX-NRFANRHFSA-N 1 0 450.545 4.873 40 0 JJABRO COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC ZINC000103222078 560050760 /nfs/dbraw/zinc/05/07/60/560050760.db2.gz MGXWFQMOWOODPK-RZLJKOCPSA-N 1 0 482.621 4.636 40 0 biogenic,in-vitro JJABRO COc1cc([C@@H]2c3cc4c(cc3O[C@H]([NH2+]Cc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000061887378 563209656 /nfs/dbraw/zinc/20/96/56/563209656.db2.gz CUKBCVYSDUVKMO-BHLWPZGCSA-N 1 0 463.530 4.717 40 0 JJABRO COc1cc([C@@H]2c3cc4c(cc3O[C@H]([NH2+]Cc3ccccc3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000061887379 563209681 /nfs/dbraw/zinc/20/96/81/563209681.db2.gz CUKBCVYSDUVKMO-FQICASNESA-N 1 0 463.530 4.717 40 0 JJABRO Cc1ccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cc(C)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064163769 569616435 /nfs/dbraw/zinc/61/64/35/569616435.db2.gz NWZOJQQDEHLRJJ-OPGKSTGDSA-N 1 0 491.591 4.626 40 0 JJABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1 ZINC000033659128 569629989 /nfs/dbraw/zinc/62/99/89/569629989.db2.gz WHUXMPGOLQFBJY-UHFFFAOYSA-N 1 0 499.434 4.588 40 0 JJABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)CC1 ZINC000039748555 569811217 /nfs/dbraw/zinc/81/12/17/569811217.db2.gz VSMNMQZKWVAXEJ-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)c(C)c1 ZINC000044871793 569839576 /nfs/dbraw/zinc/83/95/76/569839576.db2.gz WPJSZSLXJPVTDC-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO CN1C[C@]2(CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OC12CC[NH+](C)CC2 ZINC000118918773 569863470 /nfs/dbraw/zinc/86/34/70/569863470.db2.gz YMCDKPBEFRXSQH-AIFRIFMOSA-N 1 0 470.698 4.815 40 0 JJABRO COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1COc1ccc(Cl)cc1 ZINC000137758634 569865143 /nfs/dbraw/zinc/86/51/43/569865143.db2.gz ZGJHVLZMHFSODS-UHFFFAOYSA-N 1 0 450.966 4.886 40 0 JJABRO COc1ccc(-c2ccc3c(N)c(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)sc3n2)cc1 ZINC000139055419 569866906 /nfs/dbraw/zinc/86/69/06/569866906.db2.gz JQASGXRZFPEXJO-UHFFFAOYSA-N 1 0 472.614 4.949 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 ZINC000223217199 569903801 /nfs/dbraw/zinc/90/38/01/569903801.db2.gz AASCQXDZBLYXMB-VXKWHMMOSA-N 1 0 458.006 4.589 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223236032 569904457 /nfs/dbraw/zinc/90/44/57/569904457.db2.gz FTUQYCOWCPGSPF-FCHUYYIVSA-N 1 0 473.568 4.815 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223235921 569904462 /nfs/dbraw/zinc/90/44/62/569904462.db2.gz FTUQYCOWCPGSPF-VXKWHMMOSA-N 1 0 473.568 4.815 40 0 JJABRO Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CC[NH+](C)C ZINC000223255887 569905074 /nfs/dbraw/zinc/90/50/74/569905074.db2.gz IHGZBZBVLPAKSG-RPWUZVMVSA-N 1 0 468.070 4.985 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 ZINC000223286936 569906253 /nfs/dbraw/zinc/90/62/53/569906253.db2.gz WRCNJGFPPQFITF-RTWAWAEBSA-N 1 0 489.414 4.777 40 0 JJABRO CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)N3CC[NH+](C)CC3)no2)cc1 ZINC000223809953 569924059 /nfs/dbraw/zinc/92/40/59/569924059.db2.gz UOBSTYXBKNERGS-RUZDIDTESA-N 1 0 497.039 4.748 40 0 JJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224199128 569936160 /nfs/dbraw/zinc/93/61/60/569936160.db2.gz FUHYGBUYGCIWPD-KAYWLYCHSA-N 1 0 489.689 4.708 40 0 JJABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224231403 569937368 /nfs/dbraw/zinc/93/73/68/569937368.db2.gz HQTPNTGLVWWTAA-KAYWLYCHSA-N 1 0 489.689 4.708 40 0 JJABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)c1C ZINC000224607944 569950458 /nfs/dbraw/zinc/95/04/58/569950458.db2.gz WPYFYCAOWIPJPW-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)c2C)cc1 ZINC000224612481 569950764 /nfs/dbraw/zinc/95/07/64/569950764.db2.gz QNVGBBYTJOFSEB-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000224622804 569951264 /nfs/dbraw/zinc/95/12/64/569951264.db2.gz WMWSGODDYSJWMN-UHFFFAOYSA-N 1 0 484.021 4.667 40 0 JJABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(Cc2ccc(Cl)cc2F)CC1 ZINC000224704712 569954268 /nfs/dbraw/zinc/95/42/68/569954268.db2.gz JXCYCMHLOQSUCD-UHFFFAOYSA-N 1 0 458.021 4.993 40 0 JJABRO CN(c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224772850 569957021 /nfs/dbraw/zinc/95/70/21/569957021.db2.gz VVFDYNNDAJKKJS-UHFFFAOYSA-N 1 0 498.048 4.691 40 0 JJABRO Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000224826157 569959394 /nfs/dbraw/zinc/95/93/94/569959394.db2.gz SRSGERYGPGVCCG-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cc[nH+]cc2)N1CCCNc1ccccc1 ZINC000225037106 569970935 /nfs/dbraw/zinc/97/09/35/569970935.db2.gz XOWMUWPXAFIQHP-DQEYMECFSA-N 1 0 454.603 4.742 40 0 JJABRO CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cc[nH+]cc1 ZINC000225543727 570004278 /nfs/dbraw/zinc/00/42/78/570004278.db2.gz FZWVLLGYAKERQX-KAYWLYCHSA-N 1 0 496.640 4.831 40 0 JJABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[NH+]4C[C@H](C)C[C@@H](C)C4)cc3)CCOCC2)cc1 ZINC000225584337 570007513 /nfs/dbraw/zinc/00/75/13/570007513.db2.gz TUPPCVDAKCXHFM-FGZHOGPDSA-N 1 0 466.622 4.739 40 0 JJABRO Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cc[nH+]cc2)c1 ZINC000225643005 570011813 /nfs/dbraw/zinc/01/18/13/570011813.db2.gz HLWSKZHGWYOUHW-IZZNHLLZSA-N 1 0 482.613 4.577 40 0 JJABRO O=C(NCC[NH+]1CCCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408704878 570024255 /nfs/dbraw/zinc/02/42/55/570024255.db2.gz UYNNRXICPHJKKQ-VWLOTQADSA-N 1 0 472.054 4.720 40 0 JJABRO Cc1ccc(SCCNC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000408825012 570052366 /nfs/dbraw/zinc/05/23/66/570052366.db2.gz CHQZIXIPOHKZEP-UHFFFAOYSA-N 1 0 459.659 4.835 40 0 JJABRO CCc1cc(C(F)(F)F)n2nc([C@H]3CC[N@@H+]([C@H](C)Cc4ccc(OC)c(OC)c4)C3)cc2n1 ZINC000252311116 570079982 /nfs/dbraw/zinc/07/99/82/570079982.db2.gz SFSYYUGLFPFHKN-WBVHZDCISA-N 1 0 462.516 4.748 40 0 JJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000253500551 570102271 /nfs/dbraw/zinc/10/22/71/570102271.db2.gz WDHTVSRQCNPJFB-ILBGXUMGSA-N 1 0 478.641 4.946 40 0 JJABRO Cc1cc(C(=O)N(C)C)nc(C2(C)CC[NH+](Cc3ccccc3OCc3ccccc3)CC2)n1 ZINC000257201963 570108335 /nfs/dbraw/zinc/10/83/35/570108335.db2.gz AJVDZHZFURDEID-UHFFFAOYSA-N 1 0 458.606 4.620 40 0 JJABRO CCCc1ccc(OCc2ccccc2)c(C[NH+]2CCC3(CC2)C[C@H](N(C)C(C)=O)[C@@](C)(O)CO3)c1 ZINC000257211795 570111584 /nfs/dbraw/zinc/11/15/84/570111584.db2.gz CALAKYMPTKBXHU-VMPREFPWSA-N 1 0 494.676 4.571 40 0 JJABRO CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@H]3C[C@@H]21 ZINC000257213226 570112043 /nfs/dbraw/zinc/11/20/43/570112043.db2.gz CGRBDXSJULFIAS-JAYJDBRPSA-N 1 0 473.573 4.559 40 0 JJABRO C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CC1 ZINC000257216548 570113090 /nfs/dbraw/zinc/11/30/90/570113090.db2.gz CUZMUUUSSPRAGG-QHCPKHFHSA-N 1 0 464.581 4.544 40 0 JJABRO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](CCCc3ccccc3)C2)ccc1Cl ZINC000257218625 570113777 /nfs/dbraw/zinc/11/37/77/570113777.db2.gz DDVICEPPMCBUDJ-GDLZYMKVSA-N 1 0 498.111 4.906 40 0 JJABRO CC1(C(=O)N2CCOC[C@@H](Cc3cccc4cnccc43)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257221483 570114643 /nfs/dbraw/zinc/11/46/43/570114643.db2.gz DPEYVYPOMNBWPF-VWLOTQADSA-N 1 0 471.645 4.597 40 0 JJABRO Cc1noc(C)c1COc1ccc(C[N@H+](C)C[C@H](O)Cn2c3ccccc3nc2C(F)(F)F)cc1 ZINC000257226044 570115986 /nfs/dbraw/zinc/11/59/86/570115986.db2.gz FIXGERZGUYYKJN-IBGZPJMESA-N 1 0 488.510 4.732 40 0 JJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409074520 570119470 /nfs/dbraw/zinc/11/94/70/570119470.db2.gz VAEUMOSTGDZTHX-ZMAOBILYSA-O 1 0 473.767 4.663 40 0 JJABRO COc1cc(C[N@@H+]2CCC[C@@](COc3ccccc3F)(OC)CC2)ccc1OCCn1cccn1 ZINC000257240072 570120224 /nfs/dbraw/zinc/12/02/24/570120224.db2.gz HRXXGWMLHXJJPJ-HHHXNRCGSA-N 1 0 483.584 4.560 40 0 JJABRO COc1ccccc1Cc1cc(C(=O)N2CCCC[C@@H]2c2nc(C)cc3c[nH+]c(C)n32)ccn1 ZINC000257242870 570120872 /nfs/dbraw/zinc/12/08/72/570120872.db2.gz IENTUTLTUZBYGQ-XMMPIXPASA-N 1 0 455.562 4.708 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2ccc3[nH]ccc3c2)C1 ZINC000257268914 570129241 /nfs/dbraw/zinc/12/92/41/570129241.db2.gz MNTPRYPINJQNKJ-KAYWLYCHSA-N 1 0 455.558 4.552 40 0 JJABRO O=C(N1C[C@@H](c2ccccc2)[C@@H]2[NH2+]CCCCC[C@@H]21)C1(c2ccc(Cl)cc2)CCOCC1 ZINC000257269693 570129602 /nfs/dbraw/zinc/12/96/02/570129602.db2.gz MQYRRIATXXODOH-SDHOMARFSA-N 1 0 453.026 4.915 40 0 JJABRO Cc1nc(-c2cccnc2)sc1C(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[NH2+][C@@H]2Cc1ccccc1 ZINC000257278633 570132305 /nfs/dbraw/zinc/13/23/05/570132305.db2.gz OCZSMIWUXAPMMV-FZXMMJFKSA-N 1 0 458.631 4.870 40 0 JJABRO Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccc(-c4ccc(N)nc4)nc3)C2)n1 ZINC000257281907 570133311 /nfs/dbraw/zinc/13/33/11/570133311.db2.gz ORKKRLMPYSZIGY-NRFANRHFSA-N 1 0 466.545 4.636 40 0 JJABRO COc1ccccc1[C@@H]1C[N@H+](Cc2cccc(OCc3ccccn3)c2)C[C@]12CCCCC(=O)N2 ZINC000257285662 570134355 /nfs/dbraw/zinc/13/43/55/570134355.db2.gz PIEAWQMWILUGPV-LITSAYRRSA-N 1 0 471.601 4.698 40 0 JJABRO C[NH+]1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CC1 ZINC000257287606 570134897 /nfs/dbraw/zinc/13/48/97/570134897.db2.gz PQRCHCVIAVREQR-QFIPXVFZSA-N 1 0 464.581 4.544 40 0 JJABRO Cc1cc(C(=O)N2CCC[C@H](Cc3ccc4ccoc4c3)CC2)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257289119 570135270 /nfs/dbraw/zinc/13/52/70/570135270.db2.gz PXASYZONTYOHMI-NRFANRHFSA-N 1 0 460.622 5.000 40 0 JJABRO C[C@]12C[C@@H](Cc3ccccc3)[N@H+](CC(=O)NC(c3ccccc3)c3ccccc3)[C@H]1CCCC(=O)N2 ZINC000257292265 570136264 /nfs/dbraw/zinc/13/62/64/570136264.db2.gz QKSMIJKGWDUGPW-UFRMOSHKSA-N 1 0 481.640 4.637 40 0 JJABRO Cc1ccc(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)s1 ZINC000257300249 570138535 /nfs/dbraw/zinc/13/85/35/570138535.db2.gz RTPYMZQTBUONCZ-RUZDIDTESA-N 1 0 477.070 4.928 40 0 JJABRO Cc1ccccc1C[N@H+](CCc1c[nH]c2ccccc12)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O ZINC000257301602 570138906 /nfs/dbraw/zinc/13/89/06/570138906.db2.gz RZCFKQGOTBCWSX-VMPREFPWSA-N 1 0 483.612 4.903 40 0 JJABRO Cc1ccsc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 ZINC000257303213 570139317 /nfs/dbraw/zinc/13/93/17/570139317.db2.gz SGFSPUCNTCNOBZ-DEOSSOPVSA-N 1 0 463.043 4.763 40 0 JJABRO C[N@H+](CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)C1CCCC1 ZINC000257311439 570141835 /nfs/dbraw/zinc/14/18/35/570141835.db2.gz UJLUBVGLPMZMCN-HHHXNRCGSA-N 1 0 490.088 4.605 40 0 JJABRO COc1ccc(NC(C)=O)c(NC(=O)CN2CCCCC[C@@H]3[N@H+](C)[C@H](c4ccccc4)C[C@@]32C)c1 ZINC000257323126 570145556 /nfs/dbraw/zinc/14/55/56/570145556.db2.gz WIVYSXYMUNEMOS-NSVAZKTRSA-N 1 0 478.637 4.672 40 0 JJABRO C[N@@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cccc(CN2CCCC2=O)c1 ZINC000257326586 570146495 /nfs/dbraw/zinc/14/64/95/570146495.db2.gz WXTLZCJEQFILLK-TXSDBGRSSA-N 1 0 471.645 4.508 40 0 JJABRO C[N@H+](CCc1ccccc1)[C@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)c2)C[C@@H]1NC(=O)OC(C)(C)C ZINC000257328993 570147170 /nfs/dbraw/zinc/14/71/70/570147170.db2.gz XHYILFQYBFUMSA-MYDTUXCISA-N 1 0 494.554 4.654 40 0 JJABRO C[NH+](C)CCOc1cccc(C(=O)N2CCC[C@@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1 ZINC000257328963 570147195 /nfs/dbraw/zinc/14/71/95/570147195.db2.gz XHUUJOCVVHALHU-HSZRJFAPSA-N 1 0 450.970 4.715 40 0 JJABRO CC(=O)N1CCN(CC(=O)N(c2ccccc2)c2ccccc2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257329962 570147497 /nfs/dbraw/zinc/14/74/97/570147497.db2.gz XMFGKKFTGKFXDB-RUZDIDTESA-N 1 0 492.623 4.923 40 0 JJABRO O=C(C1CC[NH+](Cc2ccncc2)CC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257330222 570147714 /nfs/dbraw/zinc/14/77/14/570147714.db2.gz XNLYUEPZTSZXNH-XMMPIXPASA-N 1 0 461.997 4.768 40 0 JJABRO Cc1cc(C[C@H]2CCC[C@@H]3C[N@H+](CC(=O)Nc4ccc(Oc5cccnc5)cc4)C[C@@H]32)ncn1 ZINC000257344275 570151756 /nfs/dbraw/zinc/15/17/56/570151756.db2.gz ZWJKSEOBMBWPRR-IPVFLDMMSA-N 1 0 457.578 4.502 40 0 JJABRO CCCC1=C(C(=O)OCC)[C@H](c2cccc(OCc3ccccc3Cl)c2)N2NC=NC2=N1 ZINC000409175942 570156832 /nfs/dbraw/zinc/15/68/32/570156832.db2.gz FHMLHTLKITZSKP-QFIPXVFZSA-N 1 0 452.942 4.796 40 0 JJABRO Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409235126 570179406 /nfs/dbraw/zinc/17/94/06/570179406.db2.gz AYVOLWZCNHUXJB-UDWIEESQSA-N 1 0 466.950 4.818 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccn2)n1 ZINC000329001591 570181075 /nfs/dbraw/zinc/18/10/75/570181075.db2.gz KFGAXSUGAMGPQN-UHFFFAOYSA-N 1 0 484.448 4.527 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329062885 570183410 /nfs/dbraw/zinc/18/34/10/570183410.db2.gz WZWQCEOSIYRABI-UHFFFAOYSA-N 1 0 451.880 5.413 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2cccnc2)n1 ZINC000329072217 570184039 /nfs/dbraw/zinc/18/40/39/570184039.db2.gz ZWFPTULTLWEQNW-UHFFFAOYSA-N 1 0 484.448 4.527 40 0 JJABRO Cc1ccc2cc(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1C ZINC000001371130 194105232 /nfs/dbraw/zinc/10/52/32/194105232.db2.gz KSOAFOKJVRAQTF-UHFFFAOYSA-N 1 0 452.986 4.928 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374661 194109015 /nfs/dbraw/zinc/10/90/15/194109015.db2.gz FSIMPYCBQFJNLV-HHHXNRCGSA-N 1 0 494.599 4.725 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374713 194109236 /nfs/dbraw/zinc/10/92/36/194109236.db2.gz RLKVPACHXNJULL-SANMLTNESA-N 1 0 498.587 4.626 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375144 194109356 /nfs/dbraw/zinc/10/93/56/194109356.db2.gz HXZYDNPBKDBGCP-AREMUKBSSA-N 1 0 482.588 4.926 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000001375166 194109391 /nfs/dbraw/zinc/10/93/91/194109391.db2.gz XTTIKSCLAINOGN-DEOSSOPVSA-N 1 0 488.617 4.988 40 0 JJABRO COc1cc(C(=O)OCCC[NH2+]C[C@@H]2CC2(c2ccccc2)c2ccccc2)cc(OC)c1OC ZINC000004213069 194384867 /nfs/dbraw/zinc/38/48/67/194384867.db2.gz SDOJJWYOCLRIRI-DEOSSOPVSA-N 1 0 475.585 4.855 40 0 in-man JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078300 194411866 /nfs/dbraw/zinc/41/18/66/194411866.db2.gz KYDGWDWSWRWCMP-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CCc1ccc(NC(=S)N(CC[NH+](CC)CC)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000006134841 194413240 /nfs/dbraw/zinc/41/32/40/194413240.db2.gz LAPNKLBVAQYJMV-UHFFFAOYSA-N 1 0 450.652 4.940 40 0 JJABRO CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@H]2CCC[N@@H+]2CC)cc1 ZINC000012635503 195067024 /nfs/dbraw/zinc/06/70/24/195067024.db2.gz ZOAHGMPJFSYMJD-HSZRJFAPSA-N 1 0 478.662 4.919 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012707183 195093120 /nfs/dbraw/zinc/09/31/20/195093120.db2.gz PVCGYJILTBQQIW-UHFFFAOYSA-N 1 0 452.986 4.874 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012707782 195093147 /nfs/dbraw/zinc/09/31/47/195093147.db2.gz JCQCMAIMUIQNOV-NRFANRHFSA-N 1 0 468.985 4.709 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCC[N@@H+]3CC)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000012708946 195093949 /nfs/dbraw/zinc/09/39/49/195093949.db2.gz YNVPXPDQOYKASO-JOCHJYFZSA-N 1 0 466.557 4.584 40 0 JJABRO COc1ccccc1C[NH2+]Cc1cc2c(C(C)(C)C)nn(-c3ccc(Cl)cc3)c2[nH]c1=O ZINC000057720591 195358246 /nfs/dbraw/zinc/35/82/46/195358246.db2.gz TZHIXYXCZCZRAS-UHFFFAOYSA-N 1 0 450.970 4.963 40 0 JJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]Cc4ccc(C)cc4)cc23)cc1 ZINC000057720883 195358432 /nfs/dbraw/zinc/35/84/32/195358432.db2.gz GXAFHBZHUNGWAI-UHFFFAOYSA-N 1 0 450.542 4.988 40 0 JJABRO COc1cccc(CNc2nc([C@H]3C[N@H+](Cc4ccccc4)C[C@@H]3c3ccc(C)o3)cc(=O)[nH]2)c1 ZINC000057773507 195359714 /nfs/dbraw/zinc/35/97/14/195359714.db2.gz ZVLBSDXVCASQTD-ZEQRLZLVSA-N 1 0 470.573 4.675 40 0 JJABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1OC ZINC000057774382 195359748 /nfs/dbraw/zinc/35/97/48/195359748.db2.gz QMCWWSIWHWTGHS-LVXARBLLSA-N 1 0 463.553 4.621 40 0 JJABRO CCc1cc(C(F)(F)F)n2nc([C@@H]3CC[N@H+](Cc4ccc(Oc5ncccn5)cc4)C3)cc2n1 ZINC000057774655 195360170 /nfs/dbraw/zinc/36/01/70/195360170.db2.gz XKXNSAKKDMFUMS-QGZVFWFLSA-N 1 0 468.483 4.882 40 0 JJABRO CCc1cc(C(F)(F)F)n2nc([C@@H]3CC[N@@H+]([C@@H](C)Cc4ccc(OC)c(OC)c4)C3)cc2n1 ZINC000057774665 195360183 /nfs/dbraw/zinc/36/01/83/195360183.db2.gz SFSYYUGLFPFHKN-DOTOQJQBSA-N 1 0 462.516 4.748 40 0 JJABRO COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cc(C)cc(C)c2)c(OC)c1 ZINC000102813239 130314787 /nfs/dbraw/zinc/31/47/87/130314787.db2.gz SWUSAVNHNHUGGN-MVNQZMKCSA-N 1 0 452.595 4.627 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000006193254 520621420 /nfs/dbraw/zinc/62/14/20/520621420.db2.gz LWDVNUZDDVKWGM-UHFFFAOYSA-N 1 0 456.681 4.507 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000006078279 520645775 /nfs/dbraw/zinc/64/57/75/520645775.db2.gz MBERKCQBSCXGIV-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCCC[NH+](CC)CC)C3CCCCC3)cc2c1 ZINC000006193142 521282360 /nfs/dbraw/zinc/28/23/60/521282360.db2.gz JBEROQYQMFIWJF-UHFFFAOYSA-N 1 0 472.699 4.668 40 0 JJABRO CC[C@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501206 522981417 /nfs/dbraw/zinc/98/14/17/522981417.db2.gz MDULJEMFACCAQB-OAQYLSRUSA-N 1 0 480.613 4.674 40 0 JJABRO CC[C@@H]1C[N+]2=C(c3c1cc1n3CCc3cc(OC)c(OC)cc3-1)c1cc(OC)c(OC)cc1CC2 ZINC000004536878 523588882 /nfs/dbraw/zinc/58/88/82/523588882.db2.gz GAHNJTDBSVHISB-QGZVFWFLSA-N 1 0 473.593 4.659 40 0 JJABRO COc1ccc(CN(C(=O)/C=C/c2cccs2)C2(C(=O)Nc3ccccc3)CC[NH+](C)CC2)cc1 ZINC000016756562 523987570 /nfs/dbraw/zinc/98/75/70/523987570.db2.gz XYGSWDDUULQSBO-CCEZHUSRSA-N 1 0 489.641 4.902 40 0 JJABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)C1 ZINC000020489140 524233041 /nfs/dbraw/zinc/23/30/41/524233041.db2.gz JNOPFPDIJIYVRL-OAQYLSRUSA-N 1 0 469.651 4.736 40 0 JJABRO COc1ccc2c(c1)NC1(CC[NH+](C[C@H](O)Cc3ccc(Br)cc3)CC1)c1cccn1-2 ZINC000072336302 525551812 /nfs/dbraw/zinc/55/18/12/525551812.db2.gz VHQOMDUBKNQHGH-HXUWFJFHSA-N 1 0 482.422 4.569 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2C)cc1 ZINC000044872054 525613449 /nfs/dbraw/zinc/61/34/49/525613449.db2.gz DNUAGUGXCBFLSR-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000044872781 526656485 /nfs/dbraw/zinc/65/64/85/526656485.db2.gz INVHLUGNWSYKAH-UHFFFAOYSA-N 1 0 484.021 4.667 40 0 JJABRO O=C(COc1ccc2ccccc2c1Br)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000044872473 526973229 /nfs/dbraw/zinc/97/32/29/526973229.db2.gz LVWUJNZTKOEENS-UHFFFAOYSA-N 1 0 453.380 4.893 40 0 JJABRO O=C1C[C@@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000023286592 527018100 /nfs/dbraw/zinc/01/81/00/527018100.db2.gz ITPJVVTUVWFFBB-XMMPIXPASA-N 1 0 477.967 4.518 40 0 JJABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCc2ccccc2C1 ZINC000012482001 527125841 /nfs/dbraw/zinc/12/58/41/527125841.db2.gz DBADUWHURCLESO-GMAHTHKFSA-N 1 0 461.631 4.710 40 0 biogenic,in-vitro JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3cccc(C)c3C)cc2c1 ZINC000000928169 553865962 /nfs/dbraw/zinc/86/59/62/553865962.db2.gz WBBYKTCMTJVGGI-UHFFFAOYSA-N 1 0 478.662 4.838 40 0 JJABRO CCOC(CCC[NH+]1CCC2(CC1)C(=O)N(C)CN2c1ccccc1)(OCC)c1ccc(F)cc1 ZINC000005741635 554493606 /nfs/dbraw/zinc/49/36/06/554493606.db2.gz FJBKNVOIDNHJQL-UHFFFAOYSA-N 1 0 483.628 4.602 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)N[C@@H](C)c3ccccc3)cc2c1 ZINC000006193365 554517350 /nfs/dbraw/zinc/51/73/50/554517350.db2.gz DJPJUHJOYQHZLQ-FQEVSTJZSA-N 1 0 480.678 4.706 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 ZINC000006193343 554517382 /nfs/dbraw/zinc/51/73/82/554517382.db2.gz IHVHLMASMWVNRX-HXUWFJFHSA-N 1 0 450.652 4.616 40 0 JJABRO Nc1cc(N)[nH+]c(SCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@H]2c2cccs2)n1 ZINC000008779963 554677259 /nfs/dbraw/zinc/67/72/59/554677259.db2.gz YBEVJXKTFPXSJC-JHJIPPAWSA-N 1 0 482.660 4.679 40 0 JJABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000009062819 554880457 /nfs/dbraw/zinc/88/04/57/554880457.db2.gz CJCUOQXRBRUKKO-UHFFFAOYSA-N 1 0 463.603 4.647 40 0 JJABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)cc1 ZINC000009063140 554880688 /nfs/dbraw/zinc/88/06/88/554880688.db2.gz AIYPFMDTZSBCOC-UHFFFAOYSA-N 1 0 455.602 4.818 40 0 JJABRO Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)c1 ZINC000009063609 554881358 /nfs/dbraw/zinc/88/13/58/554881358.db2.gz PQQFDBDGRKNMFG-UHFFFAOYSA-N 1 0 481.593 4.786 40 0 JJABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013498655 555423405 /nfs/dbraw/zinc/42/34/05/555423405.db2.gz WCMKYUBFKMSNTN-SANMLTNESA-N 1 0 486.620 4.713 40 0 JJABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000013498859 555425537 /nfs/dbraw/zinc/42/55/37/555425537.db2.gz CRFBTRPWWUJKPV-UPVQGACJSA-N 1 0 480.657 4.655 40 0 JJABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499485 555432333 /nfs/dbraw/zinc/43/23/33/555432333.db2.gz MWXRTWVZRPSMNC-UKILVPOCSA-N 1 0 478.641 4.596 40 0 JJABRO CCC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500198 555437793 /nfs/dbraw/zinc/43/77/93/555437793.db2.gz WAROKDXYIGPJSE-NRFANRHFSA-N 1 0 480.613 4.674 40 0 JJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013500636 555442177 /nfs/dbraw/zinc/44/21/77/555442177.db2.gz DUQKXWSMFKLKIL-XMMPIXPASA-N 1 0 460.582 4.606 40 0 JJABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500682 555442581 /nfs/dbraw/zinc/44/25/81/555442581.db2.gz SPDFXDUBNGYSFE-HSZRJFAPSA-N 1 0 480.613 4.530 40 0 JJABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500683 555442602 /nfs/dbraw/zinc/44/26/02/555442602.db2.gz SPDFXDUBNGYSFE-QHCPKHFHSA-N 1 0 480.613 4.530 40 0 JJABRO COc1cc(OC)cc(-c2cc3nc4c(c(NC5CC[NH+](Cc6ccccc6)CC5)n3n2)CCC4)c1 ZINC000013562666 555497345 /nfs/dbraw/zinc/49/73/45/555497345.db2.gz XFXQEXNPGQAGRL-UHFFFAOYSA-N 1 0 483.616 4.979 40 0 JJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccc(Cl)cc2C)cc1 ZINC000013670955 555562070 /nfs/dbraw/zinc/56/20/70/555562070.db2.gz WDZJMVREZGHZRQ-UHFFFAOYSA-N 1 0 492.085 4.534 40 0 JJABRO Cn1c(NC[C@@H]([NH3+])Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O ZINC000013982572 555666564 /nfs/dbraw/zinc/66/65/64/555666564.db2.gz RQVKVJIRFKVPBF-VWLOTQADSA-N 1 0 461.569 4.644 40 0 in-man JJABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1 ZINC000010367037 555698207 /nfs/dbraw/zinc/69/82/07/555698207.db2.gz DDUXABXITSBAJW-UHFFFAOYSA-N 1 0 479.602 4.734 40 0 JJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCC(C)CC2)c2ccc(C(C)C)cc2)cc1 ZINC000010540437 555723979 /nfs/dbraw/zinc/72/39/79/555723979.db2.gz VYLSYSJTSUUYMI-UHFFFAOYSA-N 1 0 485.694 4.552 40 0 JJABRO COc1c(Br)c2ccccc2cc1C(=O)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000014273706 555774236 /nfs/dbraw/zinc/77/42/36/555774236.db2.gz HRKBPHHGILSJQE-UHFFFAOYSA-N 1 0 454.368 4.615 40 0 JJABRO COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000014277168 555785507 /nfs/dbraw/zinc/78/55/07/555785507.db2.gz HZHOBOVQZYSKJU-UHFFFAOYSA-N 1 0 495.048 4.798 40 0 JJABRO CCC[NH+]1CCC(CN2C(=S)N(c3ccc(C)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020595075 555838707 /nfs/dbraw/zinc/83/87/07/555838707.db2.gz WXWRNDRUOVWFTJ-XMMPIXPASA-N 1 0 496.652 4.587 40 0 JJABRO COc1cc(C[NH2+][C@@H](C)[C@H](O)c2ccccc2)cc(Br)c1OCc1cccnc1 ZINC000022107364 555874327 /nfs/dbraw/zinc/87/43/27/555874327.db2.gz RUHSCLXWFNNDHU-AOMKIAJQSA-N 1 0 457.368 4.643 40 0 JJABRO Fc1ccc(COc2ccc(Cl)cc2C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000022107981 555874970 /nfs/dbraw/zinc/87/49/70/555874970.db2.gz JMHICNAUWBTTGQ-UHFFFAOYSA-N 1 0 469.973 4.916 40 0 JJABRO CCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+](CC)CC)cc2)cc1Br ZINC000022573207 555938067 /nfs/dbraw/zinc/93/80/67/555938067.db2.gz KHRFTNVHUWNXOP-UHFFFAOYSA-N 1 0 464.429 4.816 40 0 JJABRO O[C@@H](COCc1ccc(Cl)cc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023288674 556037965 /nfs/dbraw/zinc/03/79/65/556037965.db2.gz KXWVHWYVHQLTNT-AREMUKBSSA-N 1 0 451.010 4.625 40 0 JJABRO O[C@H](COc1ccc2cc(Br)ccc2c1)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000026571213 556257166 /nfs/dbraw/zinc/25/71/66/556257166.db2.gz ZXQFMGJQJBZVFR-QFIPXVFZSA-N 1 0 475.814 4.818 40 0 JJABRO Cc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc4cc(Br)ccc4c3)CC2)cc1C ZINC000026571193 556257184 /nfs/dbraw/zinc/25/71/84/556257184.db2.gz RGBMNWQQKYYKSJ-XMMPIXPASA-N 1 0 469.423 4.781 40 0 JJABRO COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(C)(C)C)c1 ZINC000026780795 556262475 /nfs/dbraw/zinc/26/24/75/556262475.db2.gz ANCGNJGHNYLHEC-FQEVSTJZSA-N 1 0 466.544 4.573 40 0 JJABRO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064862 556263310 /nfs/dbraw/zinc/26/33/10/556263310.db2.gz BPNRXOXVHNOBGE-WIOPSUGQSA-N 1 0 478.641 4.596 40 0 JJABRO CC[NH+](CC)CCC(=O)N1N=C(c2ccco2)C[C@@H]1C1=N[C@H](c2ccccc2)N=C1c1ccccc1 ZINC000019074341 556327319 /nfs/dbraw/zinc/32/73/19/556327319.db2.gz ADTHWNCXVHCECK-FUFSCUOVSA-N 1 0 481.600 4.959 40 0 JJABRO CN(Cc1nc(C2(O)CCN(Cc3ccccc3C(F)(F)F)CC2)cs1)Cc1cccnc1 ZINC000225476190 560043011 /nfs/dbraw/zinc/04/30/11/560043011.db2.gz CRWAQUZELROBON-UHFFFAOYSA-N 1 0 476.568 4.673 40 0 biogenic,in-vitro JJABRO Cc1ccc(C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cc(C)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064163772 569616399 /nfs/dbraw/zinc/61/63/99/569616399.db2.gz NWZOJQQDEHLRJJ-BUXYKGQHSA-N 1 0 491.591 4.626 40 0 JJABRO Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3N3CC[NH+](C)CC3)o2)cc1Cl ZINC000033451193 569626506 /nfs/dbraw/zinc/62/65/06/569626506.db2.gz FGMRRLPTVITQEV-UHFFFAOYSA-N 1 0 469.010 4.787 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937275 569638803 /nfs/dbraw/zinc/63/88/03/569638803.db2.gz NYUGHFWAKWNBSD-RSXGOPAZSA-N 1 0 492.668 4.987 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000033937305 569638862 /nfs/dbraw/zinc/63/88/62/569638862.db2.gz JIYSWNSIUPXFNL-RPWUZVMVSA-N 1 0 478.641 4.678 40 0 JJABRO COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(C[NH2+]CCc4ccccc4)cc23)cc1OC ZINC000072336313 569703459 /nfs/dbraw/zinc/70/34/59/569703459.db2.gz ROZVTSSMCRQIJM-UHFFFAOYSA-N 1 0 480.568 4.730 40 0 JJABRO C[NH+](C)C1CCN(C(=O)c2cnc(-c3noc4cc(-c5ccc(F)cc5)ccc43)s2)CC1 ZINC000096154663 569736704 /nfs/dbraw/zinc/73/67/04/569736704.db2.gz ZJAUNYQMLBKZCW-UHFFFAOYSA-N 1 0 450.539 4.924 40 0 JJABRO Nc1cc(N)[nH+]c(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)n1 ZINC000097663987 569745738 /nfs/dbraw/zinc/74/57/38/569745738.db2.gz YBEVJXKTFPXSJC-DNBMOPEISA-N 1 0 482.660 4.679 40 0 JJABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000038753873 569806690 /nfs/dbraw/zinc/80/66/90/569806690.db2.gz FOSORTMWKCWIHT-IBGZPJMESA-N 1 0 464.031 4.525 40 0 JJABRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CCN(Cc2ccc(Br)cc2)CC1 ZINC000038831397 569808547 /nfs/dbraw/zinc/80/85/47/569808547.db2.gz RSNPNBJYMSGIRD-UHFFFAOYSA-N 1 0 470.455 4.573 40 0 JJABRO COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@@H]([NH2+]CCCCCCN4C(=O)C=CC4=O)[C@@]3(C)CC[C@H]21 ZINC000145390637 569867845 /nfs/dbraw/zinc/86/78/45/569867845.db2.gz LUFAORPFSVMJIW-FSJVOCHISA-N 1 0 464.650 4.995 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 ZINC000223236976 569904511 /nfs/dbraw/zinc/90/45/11/569904511.db2.gz MBADNRVYEPRAAB-YADHBBJMSA-N 1 0 484.467 4.559 40 0 JJABRO Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)ccc1Cl ZINC000223239865 569904579 /nfs/dbraw/zinc/90/45/79/569904579.db2.gz ALHFAKAZFYRGJP-GOTSBHOMSA-N 1 0 454.043 4.758 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc2ccccc2c1 ZINC000223240380 569904629 /nfs/dbraw/zinc/90/46/29/569904629.db2.gz JKLLRVZDTXIELC-CLJLJLNGSA-N 1 0 455.631 4.950 40 0 JJABRO Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)c(Br)c1 ZINC000223286684 569906238 /nfs/dbraw/zinc/90/62/38/569906238.db2.gz HOBKYQIBWORPCX-YADHBBJMSA-N 1 0 485.451 4.947 40 0 JJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224199207 569936169 /nfs/dbraw/zinc/93/61/69/569936169.db2.gz FUHYGBUYGCIWPD-RRPNLBNLSA-N 1 0 489.689 4.708 40 0 JJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cccc(C)c2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224231488 569937371 /nfs/dbraw/zinc/93/73/71/569937371.db2.gz HQTPNTGLVWWTAA-RRPNLBNLSA-N 1 0 489.689 4.708 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)c(C)c1 ZINC000224608780 569950578 /nfs/dbraw/zinc/95/05/78/569950578.db2.gz WAWKMVSKKZZPFN-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224658891 569952513 /nfs/dbraw/zinc/95/25/13/569952513.db2.gz LKJFUKQTNCBSCA-UHFFFAOYSA-N 1 0 491.657 4.569 40 0 JJABRO Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1S(=O)(=O)Nc1ccccc1 ZINC000224662639 569952637 /nfs/dbraw/zinc/95/26/37/569952637.db2.gz YWLHZAGKVYEWNN-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224668318 569952910 /nfs/dbraw/zinc/95/29/10/569952910.db2.gz BTDHCKAVBDWTGZ-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)c1 ZINC000224773406 569956997 /nfs/dbraw/zinc/95/69/97/569956997.db2.gz RQVWIFCUIVKLFW-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO O=C(NCc1ccccc1C[NH+]1CCCC1)C1CCN(Cc2ccc(Br)cc2)CC1 ZINC000224790589 569957747 /nfs/dbraw/zinc/95/77/47/569957747.db2.gz BDOXHIQMUDWQPJ-UHFFFAOYSA-N 1 0 470.455 4.573 40 0 JJABRO Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1 ZINC000225565946 570006152 /nfs/dbraw/zinc/00/61/52/570006152.db2.gz QKIIEHFQUXNBFZ-FTJBHMTQSA-N 1 0 482.613 4.577 40 0 JJABRO C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 ZINC000225571600 570006560 /nfs/dbraw/zinc/00/65/60/570006560.db2.gz IJFKFCOQJHXNNE-OYRHEFFESA-N 1 0 454.586 4.869 40 0 JJABRO COc1ccc(C2(C(=O)Nc3ccc(OCC[N@H+]4C[C@H](C)C[C@H](C)C4)cc3)CCOCC2)cc1 ZINC000225584313 570007543 /nfs/dbraw/zinc/00/75/43/570007543.db2.gz TUPPCVDAKCXHFM-SZPZYZBQSA-N 1 0 466.622 4.739 40 0 JJABRO O=C(NCC[NH+]1CCCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408704877 570024225 /nfs/dbraw/zinc/02/42/25/570024225.db2.gz UYNNRXICPHJKKQ-RUZDIDTESA-N 1 0 472.054 4.720 40 0 JJABRO COc1cc(CN(C)C(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)cc(OC)c1OC ZINC000225906655 570026966 /nfs/dbraw/zinc/02/69/66/570026966.db2.gz COXDKDYYWQWMCM-GOSISDBHSA-N 1 0 481.420 4.890 40 0 JJABRO Nc1cc(N)[nH+]c(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)n1 ZINC000229864233 570041590 /nfs/dbraw/zinc/04/15/90/570041590.db2.gz ICQZVIZKOBZAHP-ZOEMYTGKSA-N 1 0 470.602 4.556 40 0 JJABRO Cc1cc2c(cc1C[N@@H+]1CCCC[C@H]1C[C@@H](NC(=O)CC(C)(C)C)c1ccccn1)n(C)c(=O)n2C ZINC000230035999 570043780 /nfs/dbraw/zinc/04/37/80/570043780.db2.gz WCFJJQUTKUHDBS-LADGPHEKSA-N 1 0 491.680 4.619 40 0 JJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000253500370 570101538 /nfs/dbraw/zinc/10/15/38/570101538.db2.gz IAHAHKQNCYDOBU-VWNXMTODSA-N 1 0 464.614 4.556 40 0 JJABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](CC)c3nnnn3C[C@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000253500597 570102238 /nfs/dbraw/zinc/10/22/38/570102238.db2.gz XWPKXZJYYWRRHC-NOZRDPDXSA-N 1 0 478.641 4.954 40 0 JJABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000253500615 570102339 /nfs/dbraw/zinc/10/23/39/570102339.db2.gz YKUFYAJXDLKIAY-VWNXMTODSA-N 1 0 464.614 4.556 40 0 JJABRO COc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccccc3C[NH+]3CCCC3)C2)n1 ZINC000257199669 570107572 /nfs/dbraw/zinc/10/75/72/570107572.db2.gz AAKKLYXOKMDGEY-JOCHJYFZSA-N 1 0 472.589 4.893 40 0 JJABRO CCN(C(=O)c1cccc(OCc2c(C)noc2C)c1)[C@H]1CCOC2(CC[NH+](C(C)C)CC2)C1 ZINC000257203906 570108968 /nfs/dbraw/zinc/10/89/68/570108968.db2.gz ASDPRWKMWKQNHP-QHCPKHFHSA-N 1 0 469.626 4.755 40 0 JJABRO O=C1CCC[C@]2(C[N@@H+](Cc3ccccc3OCc3cccnc3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257208560 570110577 /nfs/dbraw/zinc/11/05/77/570110577.db2.gz BMQSPXPLDFTIJE-WXVAWEFUSA-N 1 0 463.528 4.577 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409055255 570111378 /nfs/dbraw/zinc/11/13/78/570111378.db2.gz KPNQYTVUBKOORY-CLJLJLNGSA-O 1 0 490.027 4.511 40 0 JJABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409059386 570113269 /nfs/dbraw/zinc/11/32/69/570113269.db2.gz WXQFXANNTRFCJU-ZMAOBILYSA-O 1 0 473.767 4.663 40 0 JJABRO COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)CCOCC2)c1 ZINC000257217784 570113490 /nfs/dbraw/zinc/11/34/90/570113490.db2.gz DAPBQWOUNUPFDN-NRFANRHFSA-N 1 0 468.613 4.831 40 0 JJABRO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](CCCc3ccccc3)C2)ccc1Cl ZINC000257218626 570113790 /nfs/dbraw/zinc/11/37/90/570113790.db2.gz DDVICEPPMCBUDJ-LJAQVGFWSA-N 1 0 498.111 4.906 40 0 JJABRO CC1(C(=O)N2CCOC[C@H](Cc3cccc4occc43)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257221018 570114434 /nfs/dbraw/zinc/11/44/34/570114434.db2.gz DNEGMLSREHROGK-XMMPIXPASA-N 1 0 460.618 4.795 40 0 JJABRO Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2ccccc2C[NH+]2CCCC2)n1 ZINC000257221844 570114581 /nfs/dbraw/zinc/11/45/81/570114581.db2.gz DQTZDASJQTXFAP-XMMPIXPASA-N 1 0 459.569 4.828 40 0 JJABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409062295 570114963 /nfs/dbraw/zinc/11/49/63/570114963.db2.gz RJPVHLICZBZJTC-GPNVRLGVSA-O 1 0 464.948 4.619 40 0 JJABRO COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCC[N@@H+]3CCCC[C@H]3C)CCCO2)cc1 ZINC000257233680 570118190 /nfs/dbraw/zinc/11/81/90/570118190.db2.gz GQFDKSINCHNWFK-HRFSGMKKSA-N 1 0 454.586 4.584 40 0 JJABRO COc1cc(C[N@@H+]2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OCCn1cccn1 ZINC000257240073 570120291 /nfs/dbraw/zinc/12/02/91/570120291.db2.gz HRXXGWMLHXJJPJ-MHZLTWQESA-N 1 0 483.584 4.560 40 0 JJABRO CC(C)CN1C(=O)CO[C@H]2CC[N@@H+](Cc3cc(Cl)ccc3OCc3ccccc3)CC[C@@H]21 ZINC000257242000 570120779 /nfs/dbraw/zinc/12/07/79/570120779.db2.gz IAPHGBZQWRCWFS-ZCYQVOJMSA-N 1 0 457.014 4.767 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H]([N@H+](Cc2ccccc2)Cc2cccc3[nH]ccc32)C1 ZINC000257247469 570122314 /nfs/dbraw/zinc/12/23/14/570122314.db2.gz IZDCANHBJCIKCM-KAYWLYCHSA-N 1 0 455.558 4.552 40 0 JJABRO CCCc1ccc(OCc2ccccc2)c(CN2CC[C@H](O)[C@@H]([N@H+](C)C3CCOCC3)CC2)c1 ZINC000257254660 570124685 /nfs/dbraw/zinc/12/46/85/570124685.db2.gz KEDNBHYHMQWMQU-NSOVKSMOSA-N 1 0 466.666 4.654 40 0 JJABRO CC1(C(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(F)cc2)CC[NH+](C2CCCC2)CC1 ZINC000257267717 570128860 /nfs/dbraw/zinc/12/88/60/570128860.db2.gz MINGDCTZIVHKKU-HSZRJFAPSA-N 1 0 465.617 4.963 40 0 JJABRO CN(CC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1)Cc1ccccc1F ZINC000257272207 570130381 /nfs/dbraw/zinc/13/03/81/570130381.db2.gz NBLSMTRMDDHASG-FQEVSTJZSA-N 1 0 455.961 4.896 40 0 JJABRO COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4ccccc4C[NH+]4CCCC4)C3)n2)cc1 ZINC000257279442 570132613 /nfs/dbraw/zinc/13/26/13/570132613.db2.gz OGRNBKCFZUPTMF-JOCHJYFZSA-N 1 0 472.589 4.811 40 0 JJABRO C[NH+](C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 ZINC000257290959 570135815 /nfs/dbraw/zinc/13/58/15/570135815.db2.gz QFARIBZKBHYJNZ-RQGSJKACSA-N 1 0 460.615 4.501 40 0 JJABRO Cc1ccccc1C[N@@H+](C)[C@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)c2)C[C@@H]1NC(=O)OC(C)(C)C ZINC000257310640 570141543 /nfs/dbraw/zinc/14/15/43/570141543.db2.gz UFYFNAUIKJSKBE-MYDTUXCISA-N 1 0 494.554 4.920 40 0 JJABRO C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4=O)cc3)[C@H]1CCCCC[NH2+]2 ZINC000257314837 570142932 /nfs/dbraw/zinc/14/29/32/570142932.db2.gz UYRFOISBOOWGIV-ZEZDXWPOSA-N 1 0 475.633 4.566 40 0 JJABRO Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3ccc(C[NH+]4CCCC4)cc3)n2)nc1 ZINC000257315168 570143050 /nfs/dbraw/zinc/14/30/50/570143050.db2.gz VAEYVGQXILCQTN-VWLOTQADSA-N 1 0 469.589 4.610 40 0 JJABRO CN1C(=O)C2(C[C@H]1Cc1cccc(F)c1)CC[NH+](Cc1ccccc1OCc1ccccn1)CC2 ZINC000257332009 570148135 /nfs/dbraw/zinc/14/81/35/570148135.db2.gz XVIUTGHYEYUPIZ-AREMUKBSSA-N 1 0 473.592 4.855 40 0 JJABRO C[NH+]1CCC(Cc2ccc(F)cc2)(C(=O)N2CCOC[C@@H](Cc3cccc4occc43)C2)CC1 ZINC000257334025 570148686 /nfs/dbraw/zinc/14/86/86/570148686.db2.gz YEEWUIHVXAXEQW-QFIPXVFZSA-N 1 0 464.581 4.544 40 0 JJABRO COc1ccccc1-c1cccc(C[C@@]2(C(=O)NCC[N@H+](C)C3CCCCC3)CCCO2)c1 ZINC000257337955 570149829 /nfs/dbraw/zinc/14/98/29/570149829.db2.gz YVFOSOHLOPNVAI-MUUNZHRXSA-N 1 0 450.623 4.835 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccccc2)n1 ZINC000328998571 570181083 /nfs/dbraw/zinc/18/10/83/570181083.db2.gz JSZFWTIRZPXMLH-UHFFFAOYSA-N 1 0 494.359 4.876 40 0 JJABRO COc1ccc(Nc2nc(-c3ccc(OC)cc3)[n+](CS(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000001299381 194082399 /nfs/dbraw/zinc/08/23/99/194082399.db2.gz QRRFAICQCONDPW-UHFFFAOYSA-O 1 0 482.607 4.598 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375648 194110156 /nfs/dbraw/zinc/11/01/56/194110156.db2.gz CXFUQAPEVRBBJQ-AREMUKBSSA-N 1 0 496.615 4.969 40 0 JJABRO Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000001371594 194105940 /nfs/dbraw/zinc/10/59/40/194105940.db2.gz YOKSKIDMYRSXIQ-UHFFFAOYSA-N 1 0 452.986 4.928 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000001374321 194108847 /nfs/dbraw/zinc/10/88/47/194108847.db2.gz PTXPONUVPRZGHV-XMMPIXPASA-N 1 0 460.582 4.750 40 0 JJABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000001374647 194109033 /nfs/dbraw/zinc/10/90/33/194109033.db2.gz JGMIGJXVTXUYOC-QFIPXVFZSA-N 1 0 452.603 4.564 40 0 JJABRO CC[C@@H](c1nnnn1C(C)(C)CC)[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374920 194109384 /nfs/dbraw/zinc/10/93/84/194109384.db2.gz OSXQDDGUIMNJGH-QFIPXVFZSA-N 1 0 496.656 4.963 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 ZINC000006193342 194419693 /nfs/dbraw/zinc/41/96/93/194419693.db2.gz IHVHLMASMWVNRX-FQEVSTJZSA-N 1 0 450.652 4.616 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(OC)c1 ZINC000012635643 195067310 /nfs/dbraw/zinc/06/73/10/195067310.db2.gz LLJJVIIYTKJCDV-HSZRJFAPSA-N 1 0 478.662 4.837 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl ZINC000012710778 195094709 /nfs/dbraw/zinc/09/47/09/195094709.db2.gz QDAIUAWLQBPZOD-UHFFFAOYSA-N 1 0 484.984 4.676 40 0 JJABRO CC[NH+](CC)CCCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012704604 195092503 /nfs/dbraw/zinc/09/25/03/195092503.db2.gz RTQIYVTUFGOFKY-UHFFFAOYSA-N 1 0 464.610 4.920 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3ccccc3OCC)cc2c1 ZINC000012833583 195151123 /nfs/dbraw/zinc/15/11/23/195151123.db2.gz WAGLMMIHAYYBIC-UHFFFAOYSA-N 1 0 494.661 4.620 40 0 JJABRO CCc1cc(C(F)(F)F)n2nc([C@H]3CC[N@@H+]([C@@H](C)Cc4ccc(OC)c(OC)c4)C3)cc2n1 ZINC000057774668 195360345 /nfs/dbraw/zinc/36/03/45/195360345.db2.gz SFSYYUGLFPFHKN-RDJZCZTQSA-N 1 0 462.516 4.748 40 0 JJABRO CC(C)[NH+](CCOC(=O)c1cc(I)c(-c2ccccc2)cc1O)C(C)C ZINC000004411113 519650122 /nfs/dbraw/zinc/65/01/22/519650122.db2.gz XPYOWOPAACPVFM-UHFFFAOYSA-N 1 0 467.347 4.939 40 0 JJABRO CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@H+](Cc3cc4ccccc4o3)C2)cc1 ZINC000020503526 519708064 /nfs/dbraw/zinc/70/80/64/519708064.db2.gz LMLIHLWBAYQHCS-SIKLNZKXSA-N 1 0 453.542 4.839 40 0 biogenic,in-vitro JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193270 520644874 /nfs/dbraw/zinc/64/48/74/520644874.db2.gz LJDFSJSGGKKQCE-UHFFFAOYSA-N 1 0 454.615 4.825 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193287 520645880 /nfs/dbraw/zinc/64/58/80/520645880.db2.gz WGBLRECZKUJLGM-UHFFFAOYSA-N 1 0 454.615 4.825 40 0 JJABRO CC1=C[C@@H](C[NH+]2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000035442641 520881238 /nfs/dbraw/zinc/88/12/38/520881238.db2.gz IPWMPFZLADBYEF-SDHOMARFSA-N 1 0 472.637 4.746 40 0 biogenic,in-vitro JJABRO COc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000016195844 522461391 /nfs/dbraw/zinc/46/13/91/522461391.db2.gz PTKJNAVPQJDTCP-NRFANRHFSA-N 1 0 460.343 4.999 40 0 JJABRO C[NH+](C)CCCN(C(=O)c1ccccc1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1 ZINC000013564031 524053681 /nfs/dbraw/zinc/05/36/81/524053681.db2.gz JXQOGLPDKZFWNX-UHFFFAOYSA-N 1 0 456.999 4.576 40 0 JJABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)N[C@@H](C)c3ccccc3)cc2c1 ZINC000006197734 524057664 /nfs/dbraw/zinc/05/76/64/524057664.db2.gz JUDWYDCPUNDODZ-FQEVSTJZSA-N 1 0 464.679 4.870 40 0 JJABRO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)c1 ZINC000044871741 524162108 /nfs/dbraw/zinc/16/21/08/524162108.db2.gz RTIDLYZGAMKYCT-UHFFFAOYSA-N 1 0 491.657 4.938 40 0 JJABRO COc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@@H]([NH2+]CCCCCCN4C(=O)C=CC4=O)[C@@]3(C)CC[C@H]21 ZINC000084449844 525532699 /nfs/dbraw/zinc/53/26/99/525532699.db2.gz LUFAORPFSVMJIW-KPTFLJRUSA-N 1 0 464.650 4.995 40 0 JJABRO O=C(COc1ccc(Cl)cc1Br)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000044874932 526954492 /nfs/dbraw/zinc/95/44/92/526954492.db2.gz VLPCSDSEWMHUJD-UHFFFAOYSA-N 1 0 451.792 4.784 40 0 JJABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccc2)on1)N1CCC(Cc2ccccc2)CC1 ZINC000008623840 527125517 /nfs/dbraw/zinc/12/55/17/527125517.db2.gz IXDZMGWWJVQVHV-UIOOFZCWSA-N 1 0 457.618 4.981 40 0 biogenic,in-vitro JJABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2)cc1 ZINC000016401403 527312243 /nfs/dbraw/zinc/31/22/43/527312243.db2.gz AZVPAGLLJMSLQW-UHFFFAOYSA-N 1 0 465.402 4.552 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=S)Nc3ccc(CC)cc3)cc2c1 ZINC000000928166 553865974 /nfs/dbraw/zinc/86/59/74/553865974.db2.gz TZONBCIUJWKHDC-UHFFFAOYSA-N 1 0 478.662 4.784 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1 ZINC000006193358 554517368 /nfs/dbraw/zinc/51/73/68/554517368.db2.gz KPTHWERADRFITJ-UHFFFAOYSA-N 1 0 473.042 4.731 40 0 JJABRO COc1ccc(-c2csc(N(CCC[NH+](C)C)C(=O)COc3ccc(Cl)cc3)n2)cc1 ZINC000006878637 554560176 /nfs/dbraw/zinc/56/01/76/554560176.db2.gz IZUXCVCODXZFIS-UHFFFAOYSA-N 1 0 459.999 4.836 40 0 JJABRO Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000009062826 554880342 /nfs/dbraw/zinc/88/03/42/554880342.db2.gz VNPQJYGGMBXQLR-UHFFFAOYSA-N 1 0 463.603 4.647 40 0 JJABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1 ZINC000009062923 554880440 /nfs/dbraw/zinc/88/04/40/554880440.db2.gz DIJQQHVZSWGMMV-UHFFFAOYSA-N 1 0 455.602 4.818 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)cc1 ZINC000009063617 554881376 /nfs/dbraw/zinc/88/13/76/554881376.db2.gz SIOCPYPWGFQFKS-UHFFFAOYSA-N 1 0 481.593 4.786 40 0 JJABRO CCOc1ccc2[nH]c(=O)c(C[N@H+]([C@H](CC)c3nnnn3C(C)(C)C)C3CCCCC3)cc2c1 ZINC000013494596 555405527 /nfs/dbraw/zinc/40/55/27/555405527.db2.gz ZBOPPWUNNDLRNI-HSZRJFAPSA-N 1 0 466.630 4.954 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494805 555406533 /nfs/dbraw/zinc/40/65/33/555406533.db2.gz TXHYGRIWUUQFLD-SANMLTNESA-N 1 0 482.588 4.926 40 0 JJABRO COc1ccc2[nH]c(=O)c(C[N@H+]([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013498656 555423353 /nfs/dbraw/zinc/42/33/53/555423353.db2.gz WCMKYUBFKMSNTN-AREMUKBSSA-N 1 0 486.620 4.713 40 0 JJABRO COc1ccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498724 555423903 /nfs/dbraw/zinc/42/39/03/555423903.db2.gz FOTDMWBZWZJYHY-DEOSSOPVSA-N 1 0 476.581 4.631 40 0 JJABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499048 555427585 /nfs/dbraw/zinc/42/75/85/555427585.db2.gz YUGXOPUKUJDEAS-JYFHCDHNSA-N 1 0 492.668 4.842 40 0 JJABRO Cc1cc(C)c2cc(C[N@@H+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499094 555428081 /nfs/dbraw/zinc/42/80/81/555428081.db2.gz QLMMGPXQJQYFQX-RUZDIDTESA-N 1 0 474.609 4.915 40 0 JJABRO CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500069 555436036 /nfs/dbraw/zinc/43/60/36/555436036.db2.gz JAXYRMNIPTUFFH-BJKOFHAPSA-N 1 0 478.641 4.596 40 0 JJABRO Cc1ccc2[nH]c(=O)c(C[N@@H+]([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500650 555442575 /nfs/dbraw/zinc/44/25/75/555442575.db2.gz WDHTVSRQCNPJFB-UKILVPOCSA-N 1 0 478.641 4.534 40 0 JJABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccc(C(C)C)cc2)cc1 ZINC000013612981 555535028 /nfs/dbraw/zinc/53/50/28/555535028.db2.gz BDMHVIQIAFHDJX-UHFFFAOYSA-N 1 0 485.694 4.696 40 0 JJABRO Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCC[NH+]2CCCC2)cc1 ZINC000013669370 555559036 /nfs/dbraw/zinc/55/90/36/555559036.db2.gz PRYZMRIWWZQIRK-UHFFFAOYSA-N 1 0 491.657 4.606 40 0 JJABRO Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)c(C)c1 ZINC000010314239 555679648 /nfs/dbraw/zinc/67/96/48/555679648.db2.gz HMMUHKHHMRHLJM-UHFFFAOYSA-N 1 0 463.603 4.952 40 0 JJABRO Brc1ccc(OCc2ccccc2)c(C[NH2+]CCSc2nnnn2-c2ccccc2)c1 ZINC000022107869 555874653 /nfs/dbraw/zinc/87/46/53/555874653.db2.gz WAZFRQDIKWKMJE-UHFFFAOYSA-N 1 0 496.434 4.886 40 0 JJABRO COc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F ZINC000022108859 555875611 /nfs/dbraw/zinc/87/56/11/555875611.db2.gz MNHCVUKWXWSAOU-UHFFFAOYSA-N 1 0 479.581 4.661 40 0 JJABRO O[C@H](COCc1ccc(Cl)cc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023288676 556038027 /nfs/dbraw/zinc/03/80/27/556038027.db2.gz KXWVHWYVHQLTNT-SANMLTNESA-N 1 0 451.010 4.625 40 0 JJABRO Nc1cc(N)[nH+]c(SCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)n1 ZINC000013076075 556277814 /nfs/dbraw/zinc/27/78/14/556277814.db2.gz ICQZVIZKOBZAHP-RFBKLHMSSA-N 1 0 470.602 4.556 40 0 JJABRO CCOc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)[NH+](C)C)cc1 ZINC000028296065 556330329 /nfs/dbraw/zinc/33/03/29/556330329.db2.gz PITGJBGALGQCMP-FQEVSTJZSA-N 1 0 458.356 4.536 40 0 JJABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000030865757 556383021 /nfs/dbraw/zinc/38/30/21/556383021.db2.gz WSBFLHFKFDMGHE-HXUWFJFHSA-N 1 0 478.058 4.834 40 0 JJABRO CC(=O)N1CC[NH+](C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(C)cc4)o3)C[C@H]2C(C)C)CC1 ZINC000030883062 556386643 /nfs/dbraw/zinc/38/66/43/556386643.db2.gz IZYPLXJVXSJAOC-SDHOMARFSA-N 1 0 450.627 4.606 40 0 biogenic,in-vitro JJABRO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3cccc(Cl)c3)cc12 ZINC000008586273 562940869 /nfs/dbraw/zinc/94/08/69/562940869.db2.gz BHOZGIVBPGYNJN-UHFFFAOYSA-N 1 0 452.986 4.928 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(OC)c1 ZINC000008685674 562952596 /nfs/dbraw/zinc/95/25/96/562952596.db2.gz NCVQNZMHUMBEIG-JOCHJYFZSA-N 1 0 464.635 4.528 40 0 JJABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(OC)c1 ZINC000008685675 562952614 /nfs/dbraw/zinc/95/26/14/562952614.db2.gz NCVQNZMHUMBEIG-QFIPXVFZSA-N 1 0 464.635 4.528 40 0 JJABRO COc1cc([C@H]2c3cc4c(cc3O[C@H]([NH2+]Cc3ccccc3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000061887381 569609224 /nfs/dbraw/zinc/60/92/24/569609224.db2.gz CUKBCVYSDUVKMO-OWMKWSJFSA-N 1 0 463.530 4.717 40 0 JJABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000033937278 569638947 /nfs/dbraw/zinc/63/89/47/569638947.db2.gz MWXRTWVZRPSMNC-ILBGXUMGSA-N 1 0 478.641 4.596 40 0 JJABRO COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H](CCSC)[NH2+][C@]12C(=O)Nc1c2cccc1Cl ZINC000035828278 569712779 /nfs/dbraw/zinc/71/27/79/569712779.db2.gz RYEKETHKBNLDFV-QCPUYCGNSA-N 1 0 480.417 4.519 40 0 JJABRO CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000095533207 569725469 /nfs/dbraw/zinc/72/54/69/569725469.db2.gz BANVJFJXKBHLQE-RCOPJXKKSA-N 1 0 462.678 4.986 40 0 JJABRO O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000037133317 569781372 /nfs/dbraw/zinc/78/13/72/569781372.db2.gz DRGGSPWJBGBDNT-UHFFFAOYSA-N 1 0 469.994 4.989 40 0 JJABRO O=C([C@H]1CCC[N@H+](Cc2ccc(Cl)cc2Cl)C1)N1CCN(c2ccccc2F)CC1 ZINC000038851332 569808861 /nfs/dbraw/zinc/80/88/61/569808861.db2.gz UAZDTWMVCDQGBU-SFHVURJKSA-N 1 0 450.385 4.693 40 0 JJABRO O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000039744136 569811231 /nfs/dbraw/zinc/81/12/31/569811231.db2.gz LPNMBQGUQIQRHA-UHFFFAOYSA-N 1 0 462.981 4.516 40 0 JJABRO Cc1nc2ccsc2c(Nc2n[nH]c3c2CN(C(=O)N[C@@H](C[NH+](C)C)c2ccccc2)C3(C)C)n1 ZINC000222637955 569887533 /nfs/dbraw/zinc/88/75/33/569887533.db2.gz AYCPARAPKDAOEN-IBGZPJMESA-N 1 0 490.637 4.530 40 0 JJABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1CCC[NH+]1CCOCC1 ZINC000223091834 569899226 /nfs/dbraw/zinc/89/92/26/569899226.db2.gz SIWLFQNDAXUWTH-UIOOFZCWSA-N 1 0 481.710 4.527 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223235978 569904478 /nfs/dbraw/zinc/90/44/78/569904478.db2.gz FTUQYCOWCPGSPF-YADHBBJMSA-N 1 0 473.568 4.815 40 0 JJABRO Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CC[NH+](C)C ZINC000223255834 569905072 /nfs/dbraw/zinc/90/50/72/569905072.db2.gz IHGZBZBVLPAKSG-DNQXCXABSA-N 1 0 468.070 4.985 40 0 JJABRO Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@H]1[C@H](c2ccccn2)NC(=S)N1CC[NH+](C)C ZINC000223255991 569905102 /nfs/dbraw/zinc/90/51/02/569905102.db2.gz IHGZBZBVLPAKSG-ZEQRLZLVSA-N 1 0 468.070 4.985 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223283676 569906056 /nfs/dbraw/zinc/90/60/56/569906056.db2.gz LGSNVOIYYCCRPI-RTWAWAEBSA-N 1 0 471.424 4.638 40 0 JJABRO Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000223704182 569920531 /nfs/dbraw/zinc/92/05/31/569920531.db2.gz PHSGZFCFINILQR-BWAHOGKJSA-N 1 0 475.614 4.939 40 0 JJABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1CCC[NH+]1CCOCC1 ZINC000224395860 569943123 /nfs/dbraw/zinc/94/31/23/569943123.db2.gz ADXMFCZKOMVOOL-IZZNHLLZSA-N 1 0 493.652 4.538 40 0 JJABRO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2cccc(C[NH+]3CCCC3)c2)ccc1C ZINC000224607735 569950476 /nfs/dbraw/zinc/95/04/76/569950476.db2.gz KXYJQBFNYAFMAP-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2C)cc1 ZINC000224612844 569950741 /nfs/dbraw/zinc/95/07/41/569950741.db2.gz BAMYQBZJTUQBQM-UHFFFAOYSA-N 1 0 477.630 4.630 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)c(Cl)c2)cc1 ZINC000224623014 569951201 /nfs/dbraw/zinc/95/12/01/569951201.db2.gz ZSHQYTPHZUAFDR-UHFFFAOYSA-N 1 0 498.048 4.975 40 0 JJABRO Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)c2)cc1 ZINC000224694866 569953865 /nfs/dbraw/zinc/95/38/65/569953865.db2.gz LSYGENJYEFFDLF-UHFFFAOYSA-N 1 0 491.657 4.736 40 0 JJABRO CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cc[nH+]cc2)cc1OC ZINC000225179666 569980514 /nfs/dbraw/zinc/98/05/14/569980514.db2.gz KERHBMQXHLNYHE-UIOOFZCWSA-N 1 0 498.612 4.802 40 0 JJABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)C1 ZINC000225574253 570006809 /nfs/dbraw/zinc/00/68/09/570006809.db2.gz RRJNZTDTNONSKH-SFTDATJTSA-N 1 0 454.586 4.869 40 0 JJABRO CCn1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)c2cc(C)ccc21 ZINC000408713105 570025354 /nfs/dbraw/zinc/02/53/54/570025354.db2.gz KHXJLPQHTZTNCI-UHFFFAOYSA-N 1 0 465.597 4.877 40 0 JJABRO COc1cc(CN(C)C(=O)[C@H]2CCC[N@H+](Cc3ccc(Cl)cc3Cl)C2)cc(OC)c1OC ZINC000225906674 570027039 /nfs/dbraw/zinc/02/70/39/570027039.db2.gz COXDKDYYWQWMCM-SFHVURJKSA-N 1 0 481.420 4.890 40 0 JJABRO COc1ccc(S(=O)(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3[C@H](c2ccccc2)c2cccc(OC)c2)cc1 ZINC000245227624 570055330 /nfs/dbraw/zinc/05/53/30/570055330.db2.gz QTRQDBCXIKFKJB-FMGHJNRGSA-N 1 0 492.641 4.721 40 0 JJABRO Cc1ccc2cc(C[N@@H+]([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000253500517 570102223 /nfs/dbraw/zinc/10/22/23/570102223.db2.gz SSLYUKPIBCOVNP-ILBGXUMGSA-N 1 0 478.641 4.946 40 0 JJABRO Cc1ccc2cc(C[N@@H+]([C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000253500518 570102244 /nfs/dbraw/zinc/10/22/44/570102244.db2.gz SSLYUKPIBCOVNP-NOZRDPDXSA-N 1 0 478.641 4.946 40 0 JJABRO Cc1ncsc1-c1ncccc1C(=O)N1[C@@H]2CCC[C@@H]3[NH2+][C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257202714 570108689 /nfs/dbraw/zinc/10/86/89/570108689.db2.gz AMZWISFINWKLSR-NHEZYTHKSA-N 1 0 458.631 4.870 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@H](O)[C@@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)C1 ZINC000257203691 570109049 /nfs/dbraw/zinc/10/90/49/570109049.db2.gz AREGTMJIKRJARO-NSOVKSMOSA-N 1 0 487.575 4.734 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@H](O)[C@@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2F)C1 ZINC000257205688 570109560 /nfs/dbraw/zinc/10/95/60/570109560.db2.gz BADTXRJZGIAOPP-NSOVKSMOSA-N 1 0 487.575 4.734 40 0 JJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409052782 570110465 /nfs/dbraw/zinc/11/04/65/570110465.db2.gz ICTUAWODDNCIOL-JNNSUPKMSA-O 1 0 491.757 4.802 40 0 JJABRO O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2cccc(F)c2)C1 ZINC000257211969 570111602 /nfs/dbraw/zinc/11/16/02/570111602.db2.gz CBIQIZLWTPUNLB-JWQCQUIFSA-N 1 0 468.956 4.863 40 0 JJABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409058922 570113128 /nfs/dbraw/zinc/11/31/28/570113128.db2.gz ZRBKNKCGMXJKQP-LTGPUSHMSA-O 1 0 460.985 4.788 40 0 JJABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409058924 570113156 /nfs/dbraw/zinc/11/31/56/570113156.db2.gz ZRBKNKCGMXJKQP-SHWDWQDGSA-O 1 0 460.985 4.788 40 0 JJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409059384 570113277 /nfs/dbraw/zinc/11/32/77/570113277.db2.gz WXQFXANNTRFCJU-VZGOGJKNSA-O 1 0 473.767 4.663 40 0 JJABRO Cc1cc(Nc2cccc(C(=O)N3CCC[C@]4(C[C@@H](Oc5ccccc5)CO4)C3)c2)nc(C)n1 ZINC000257240883 570120503 /nfs/dbraw/zinc/12/05/03/570120503.db2.gz HVOMDFUCRAABMR-SQHAQQRYSA-N 1 0 458.562 4.680 40 0 JJABRO CCN(C(=O)c1cccc(-n2nc(C)cc2C)c1)[C@@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257243440 570121158 /nfs/dbraw/zinc/12/11/58/570121158.db2.gz IGYXYVIODGOSDR-SXOMAYOGSA-N 1 0 472.633 4.994 40 0 JJABRO CO[C@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCc3nccn3C)cc2)CC1 ZINC000257247423 570122259 /nfs/dbraw/zinc/12/22/59/570122259.db2.gz IYZHTXSZJDLWIV-AREMUKBSSA-N 1 0 453.558 4.588 40 0 JJABRO CO[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCc3nccn3C)cc2)CC1 ZINC000257247424 570122364 /nfs/dbraw/zinc/12/23/64/570122364.db2.gz IYZHTXSZJDLWIV-SANMLTNESA-N 1 0 453.558 4.588 40 0 JJABRO CCN(C(=O)c1cccc(Cn2ccnc2C)c1)[C@@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257251162 570123441 /nfs/dbraw/zinc/12/34/41/570123441.db2.gz JPRSOXNTWBIOMR-SXOMAYOGSA-N 1 0 472.633 4.744 40 0 JJABRO O=C1CCCC[C@]2(C[N@@H+](Cc3cccc(OCc4ccccn4)c3)C[C@H]2c2ccc(F)cc2)N1 ZINC000257250928 570123476 /nfs/dbraw/zinc/12/34/76/570123476.db2.gz JOPJFADRSWWURH-XTEPFMGCSA-N 1 0 459.565 4.828 40 0 JJABRO CCN(C(=O)c1cccc(Cn2ccnc2C)c1)[C@H]1C[C@@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257251161 570123484 /nfs/dbraw/zinc/12/34/84/570123484.db2.gz JPRSOXNTWBIOMR-SVBPBHIXSA-N 1 0 472.633 4.744 40 0 JJABRO COc1ccccc1-c1cccc(C[N@@H+]2CCC[C@](C)(c3nc(C)cc(C(=O)N(C)C)n3)C2)c1 ZINC000257252657 570123982 /nfs/dbraw/zinc/12/39/82/570123982.db2.gz JVPLCSRONNFQOK-NDEPHWFRSA-N 1 0 458.606 4.716 40 0 JJABRO C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)[C@H]1CCCCC(=O)N2 ZINC000257261502 570126734 /nfs/dbraw/zinc/12/67/34/570126734.db2.gz LHQBXPOHSQNBRC-ZEZDXWPOSA-N 1 0 475.633 4.566 40 0 JJABRO COc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccccc2Cn2ccnc2)C1 ZINC000257282113 570133235 /nfs/dbraw/zinc/13/32/35/570133235.db2.gz OSJNYJUOTDSLIL-OAQYLSRUSA-N 1 0 469.545 4.542 40 0 JJABRO O=C(c1c[nH]nc1[C@H]1CC[N@H+](Cc2ccccc2N2CCCCC2)C1)N1CCc2ccccc2C1 ZINC000257292318 570136286 /nfs/dbraw/zinc/13/62/86/570136286.db2.gz QKYHMZILXDHCHU-VWLOTQADSA-N 1 0 469.633 4.588 40 0 JJABRO CC1(C(=O)N2CCOC[C@H](Cc3cccc4cnccc43)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257293901 570136695 /nfs/dbraw/zinc/13/66/95/570136695.db2.gz QRQOVSQGOGFDDZ-XMMPIXPASA-N 1 0 457.618 4.555 40 0 JJABRO CC(C)n1nccc1NC(=O)CN1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000257317910 570143818 /nfs/dbraw/zinc/14/38/18/570143818.db2.gz VLRHZGQLIGEPSQ-OAQYLSRUSA-N 1 0 482.032 4.806 40 0 JJABRO CC(=O)Nc1cccc([C@@H]2C[N@H+](Cc3ccccc3N3CCCCC3)C[C@]23CCCCC(=O)N3)c1 ZINC000257319605 570144379 /nfs/dbraw/zinc/14/43/79/570144379.db2.gz VTGGBHBZTDYSIY-LITSAYRRSA-N 1 0 474.649 4.664 40 0 JJABRO COc1ccccc1-c1cccc(C[C@@]2(C(=O)NCCC[NH+]3CCC(C)CC3)CCCO2)c1 ZINC000257321813 570144925 /nfs/dbraw/zinc/14/49/25/570144925.db2.gz WDIRFVFMOBSEPD-MUUNZHRXSA-N 1 0 450.623 4.692 40 0 JJABRO CC1(C(=O)N2CCOC[C@@H](Cc3cccc4ncccc34)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257326892 570146525 /nfs/dbraw/zinc/14/65/25/570146525.db2.gz WZAMWHRHQVIDMO-VWLOTQADSA-N 1 0 471.645 4.597 40 0 JJABRO O=C(C1CC[NH+](Cc2ccncc2)CC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257330221 570147730 /nfs/dbraw/zinc/14/77/30/570147730.db2.gz XNLYUEPZTSZXNH-DEOSSOPVSA-N 1 0 461.997 4.768 40 0 JJABRO CN1C(=O)CCC[C@]12C[N@H+](Cc1ccccc1OCc1cccnc1)C[C@H]2c1ccc(F)cc1 ZINC000257342827 570151111 /nfs/dbraw/zinc/15/11/11/570151111.db2.gz ZQHUBYOQKCMIBB-LBNVMWSVSA-N 1 0 459.565 4.780 40 0 JJABRO Cc1nc2c(n1CC1CC1)CN(C(=O)NC1CCCC1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306134076 570178355 /nfs/dbraw/zinc/17/83/55/570178355.db2.gz NDAXMAYZAABYEM-UHFFFAOYSA-N 1 0 461.654 4.603 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2cccc(Cl)c2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329051432 570183018 /nfs/dbraw/zinc/18/30/18/570183018.db2.gz UXCQYEPKXKAVDC-UHFFFAOYSA-N 1 0 486.325 4.910 40 0 JJABRO CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374660 194109020 /nfs/dbraw/zinc/10/90/20/194109020.db2.gz FSIMPYCBQFJNLV-MHZLTWQESA-N 1 0 494.599 4.725 40 0 JJABRO CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000001374630 194109192 /nfs/dbraw/zinc/10/91/92/194109192.db2.gz SESXOOOLLRTFCC-DEOSSOPVSA-N 1 0 492.599 4.961 40 0 JJABRO CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001375349 194109815 /nfs/dbraw/zinc/10/98/15/194109815.db2.gz AAIQPCDRGYCBDB-AREMUKBSSA-N 1 0 482.588 4.926 40 0 JJABRO Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)Nc3ccccc3)c4=O)C2)c2ccccc21 ZINC000003841800 194363786 /nfs/dbraw/zinc/36/37/86/194363786.db2.gz WRVRTYFKEADWFL-VQTJNVASSA-N 1 0 467.573 4.603 40 0 biogenic,in-vitro JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000012635707 195067499 /nfs/dbraw/zinc/06/74/99/195067499.db2.gz RNLOIINNTWHIOH-RUZDIDTESA-N 1 0 476.690 4.548 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000012635631 195067527 /nfs/dbraw/zinc/06/75/27/195067527.db2.gz GQKWIPHGSAWHFL-JOCHJYFZSA-N 1 0 478.662 4.837 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012704529 195092169 /nfs/dbraw/zinc/09/21/69/195092169.db2.gz GSXYQQBSLRCRLE-HSZRJFAPSA-N 1 0 462.594 4.672 40 0 JJABRO CCc1cc(C(F)(F)F)n2nc([C@H]3CC[N@H+](Cc4ccc(Oc5ncccn5)cc4)C3)cc2n1 ZINC000057774658 195360314 /nfs/dbraw/zinc/36/03/14/195360314.db2.gz XKXNSAKKDMFUMS-KRWDZBQOSA-N 1 0 468.483 4.882 40 0 JJABRO COc1cc([C@H]2c3cc4c(cc3O[C@H]([NH2+]CCc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000059111604 195389394 /nfs/dbraw/zinc/38/93/94/195389394.db2.gz OOHSXVUDZOOJQR-YZALXGLNSA-N 1 0 477.557 4.760 40 0 JJABRO CCCCCC[C@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316349 130059138 /nfs/dbraw/zinc/05/91/38/130059138.db2.gz UXAZUQJUCGSBCW-ISRLHANOSA-N 1 0 467.650 4.724 40 0 biogenic,in-vitro JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000006193248 520621500 /nfs/dbraw/zinc/62/15/00/520621500.db2.gz NPTADDZKQGYZGG-UHFFFAOYSA-N 1 0 456.681 4.507 40 0 JJABRO CC[NH+](CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006193244 520622544 /nfs/dbraw/zinc/62/25/44/520622544.db2.gz NPFVZSJPUUYZOH-UHFFFAOYSA-N 1 0 470.708 4.815 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000006193435 520646948 /nfs/dbraw/zinc/64/69/48/520646948.db2.gz PSHFZHQIXMNIBH-UHFFFAOYSA-N 1 0 454.615 4.825 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078376 520646952 /nfs/dbraw/zinc/64/69/52/520646952.db2.gz XEAPWQFBBNEUTH-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CC1CC[NH+](CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 ZINC000013668953 521006971 /nfs/dbraw/zinc/00/69/71/521006971.db2.gz VMMYBAVOPYPKCV-SANMLTNESA-N 1 0 486.081 4.966 40 0 JJABRO CCc1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006135452 521908034 /nfs/dbraw/zinc/90/80/34/521908034.db2.gz ONVXYNSITBGEIW-UHFFFAOYSA-N 1 0 450.652 4.858 40 0 JJABRO CCc1ccccc1NC(=S)N(CC[NH+](CC)CC)Cc1cc2cccc(C)c2[nH]c1=O ZINC000006135474 521909346 /nfs/dbraw/zinc/90/93/46/521909346.db2.gz LUTUIZSUWRKBJO-UHFFFAOYSA-N 1 0 450.652 4.940 40 0 JJABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016195492 522455898 /nfs/dbraw/zinc/45/58/98/522455898.db2.gz LDWUGYHDWYFKCV-UHFFFAOYSA-N 1 0 495.428 4.561 40 0 JJABRO COc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000016195842 522459603 /nfs/dbraw/zinc/45/96/03/522459603.db2.gz PTKJNAVPQJDTCP-OAQYLSRUSA-N 1 0 460.343 4.999 40 0 JJABRO Cc1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cc(C)on4)c4cccc(c34)[C@H](CC(C)C)[NH2+]2)o1 ZINC000049171940 524544399 /nfs/dbraw/zinc/54/43/99/524544399.db2.gz PVGSMWCYUVDIEU-ZEQRLZLVSA-N 1 0 460.578 4.805 40 0 biogenic,in-vitro JJABRO Cc1ccc(N2CC[NH+](C[C@H](O)COc3ccc4cc(Br)ccc4c3)CC2)cc1C ZINC000026571197 524963791 /nfs/dbraw/zinc/96/37/91/524963791.db2.gz RGBMNWQQKYYKSJ-DEOSSOPVSA-N 1 0 469.423 4.781 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c(Cl)c2)cc1 ZINC000044872796 525601101 /nfs/dbraw/zinc/60/11/01/525601101.db2.gz NKMZVLAITYUGIS-UHFFFAOYSA-N 1 0 498.048 4.975 40 0 JJABRO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c2)cc1 ZINC000044948984 525602144 /nfs/dbraw/zinc/60/21/44/525602144.db2.gz GPDCZHHVRBDUSP-OALUTQOASA-N 1 0 478.058 4.547 40 0 JJABRO COc1cccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000016228250 526016349 /nfs/dbraw/zinc/01/63/49/526016349.db2.gz IEMFADMGRXHHHN-UHFFFAOYSA-N 1 0 495.428 4.561 40 0 JJABRO O=C(CCC[NH+]1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000005063929 526433218 /nfs/dbraw/zinc/43/32/18/526433218.db2.gz CZTWZYJNJOHRMN-UHFFFAOYSA-N 1 0 475.560 4.732 40 0 JJABRO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@@H+]1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000002441327 554209792 /nfs/dbraw/zinc/20/97/92/554209792.db2.gz WFADQTHCDCMLNQ-JLCFBVMHSA-N 1 0 462.388 4.556 40 0 JJABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000006078289 554503181 /nfs/dbraw/zinc/50/31/81/554503181.db2.gz FJAHXUQRLNOJTQ-UHFFFAOYSA-N 1 0 466.651 4.694 40 0 JJABRO CCc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000006134822 554506524 /nfs/dbraw/zinc/50/65/24/554506524.db2.gz XOXHXSOXLUOWEA-UHFFFAOYSA-N 1 0 450.652 4.858 40 0 JJABRO Cc1cccc(C(=O)N(CCC[NH+](C)C)c2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)c1 ZINC000008829316 554719646 /nfs/dbraw/zinc/71/96/46/554719646.db2.gz JHWCAUPFKZRTML-UHFFFAOYSA-N 1 0 471.026 4.885 40 0 JJABRO COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)cc1 ZINC000009062943 554880481 /nfs/dbraw/zinc/88/04/81/554880481.db2.gz JRLCUMKFWVOPMI-UHFFFAOYSA-N 1 0 493.629 4.655 40 0 JJABRO O=C(NCc1ccco1)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063318 554881089 /nfs/dbraw/zinc/88/10/89/554881089.db2.gz WATYBQUJVLYWBU-UHFFFAOYSA-N 1 0 451.954 4.714 40 0 JJABRO Cc1cc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2cc1C ZINC000013498872 555425497 /nfs/dbraw/zinc/42/54/97/555425497.db2.gz MWQIVRNBSVSSJW-UKILVPOCSA-N 1 0 478.641 4.625 40 0 JJABRO Cc1cc2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498967 555426819 /nfs/dbraw/zinc/42/68/19/555426819.db2.gz XQMGRZQQEQFLPT-VWLOTQADSA-N 1 0 474.609 4.915 40 0 JJABRO Cc1cc(C)c2cc(C[N@@H+]([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499095 555428114 /nfs/dbraw/zinc/42/81/14/555428114.db2.gz QLMMGPXQJQYFQX-VWLOTQADSA-N 1 0 474.609 4.915 40 0 JJABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 ZINC000014271842 555767958 /nfs/dbraw/zinc/76/79/58/555767958.db2.gz JJDOPPSSKZAKKB-UHFFFAOYSA-N 1 0 469.010 4.869 40 0 JJABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 ZINC000014277235 555785418 /nfs/dbraw/zinc/78/54/18/555785418.db2.gz AYHWGDBGAXPAGR-UHFFFAOYSA-N 1 0 499.434 4.588 40 0 JJABRO CCOc1cc(C[NH2+]CCCN2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000022074052 555870576 /nfs/dbraw/zinc/87/05/76/555870576.db2.gz AEXXOBXDYGRDDD-UHFFFAOYSA-N 1 0 453.410 4.783 40 0 JJABRO COc1cc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)cc(Br)c1OCc1cccnc1 ZINC000022107360 555874376 /nfs/dbraw/zinc/87/43/76/555874376.db2.gz RUHSCLXWFNNDHU-OPAMFIHVSA-N 1 0 457.368 4.643 40 0 JJABRO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022107951 555875007 /nfs/dbraw/zinc/87/50/07/555875007.db2.gz ZNVNWPQZWFJWKI-UHFFFAOYSA-N 1 0 499.999 4.924 40 0 JJABRO CCOc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1 ZINC000022108876 555875527 /nfs/dbraw/zinc/87/55/27/555875527.db2.gz MLBDHFMVSYPOPF-UHFFFAOYSA-N 1 0 475.618 4.912 40 0 JJABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000022109072 555875782 /nfs/dbraw/zinc/87/57/82/555875782.db2.gz SWBAGSSTKBZBFK-UHFFFAOYSA-N 1 0 475.618 4.830 40 0 JJABRO COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1C ZINC000022109079 555875857 /nfs/dbraw/zinc/87/58/57/555875857.db2.gz YSXSBGUVKXEOFG-UHFFFAOYSA-N 1 0 475.618 4.830 40 0 JJABRO Cn1nnnc1SCCC[NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000022109186 555876300 /nfs/dbraw/zinc/87/63/00/555876300.db2.gz UWZLLDNIGKNKLY-UHFFFAOYSA-N 1 0 453.999 4.868 40 0 JJABRO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1cccc(I)c1 ZINC000022757675 555954799 /nfs/dbraw/zinc/95/47/99/555954799.db2.gz ASEOMLKYKIHAGZ-UHFFFAOYSA-N 1 0 497.380 4.866 40 0 JJABRO O=C(CN1CC[NH+](C2CCCCC2)CC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 ZINC000022928283 555978474 /nfs/dbraw/zinc/97/84/74/555978474.db2.gz OXLIFVRXSZATBJ-UHFFFAOYSA-N 1 0 465.663 4.747 40 0 JJABRO COc1ccccc1-c1cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)=O)cc2)n(C)n1 ZINC000012602831 556090992 /nfs/dbraw/zinc/09/09/92/556090992.db2.gz KNSLVGVWGROPSO-FJIJXJHWSA-N 1 0 488.588 4.725 40 0 biogenic,in-vitro JJABRO CCc1ccc2[nH]c(=O)c(C[N@@H+]([C@H](CC)c3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000013063669 556260653 /nfs/dbraw/zinc/26/06/53/556260653.db2.gz XWPKXZJYYWRRHC-UKILVPOCSA-N 1 0 478.641 4.542 40 0 JJABRO CC[C@H](c1nnnn1C[C@@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064627 556262401 /nfs/dbraw/zinc/26/24/01/556262401.db2.gz DXRDHHJJYSLTAL-UKILVPOCSA-N 1 0 478.641 4.596 40 0 JJABRO Cc1cc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)ccc1Cl ZINC000026781416 556262460 /nfs/dbraw/zinc/26/24/60/556262460.db2.gz DQCFNQNVXIUIDG-XMMPIXPASA-N 1 0 451.010 4.795 40 0 JJABRO CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000027373440 556277171 /nfs/dbraw/zinc/27/71/71/556277171.db2.gz KXPQUHHNPNEABT-CXSMSNRLSA-N 1 0 450.538 4.970 40 0 JJABRO CC[NH+](CC)CCC(=O)N1N=C(c2ccco2)C[C@H]1C1=N[C@H](c2ccccc2)N=C1c1ccccc1 ZINC000019074343 556327186 /nfs/dbraw/zinc/32/71/86/556327186.db2.gz ADTHWNCXVHCECK-PWUYWRBVSA-N 1 0 481.600 4.959 40 0 JJABRO CC[NH+](CC)CCC(=O)N1N=C(c2ccco2)C[C@H]1C1=N[C@@H](c2ccccc2)N=C1c1ccccc1 ZINC000019074339 556327305 /nfs/dbraw/zinc/32/73/05/556327305.db2.gz ADTHWNCXVHCECK-OUTSHDOLSA-N 1 0 481.600 4.959 40 0 JJABRO c1nn(Cc2ccccc2)c2ncnc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c12 ZINC000019313186 556339921 /nfs/dbraw/zinc/33/99/21/556339921.db2.gz CNSRUOBRAULBTH-UHFFFAOYSA-N 1 0 460.585 4.786 40 0 JJABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 ZINC000032125254 556429300 /nfs/dbraw/zinc/42/93/00/556429300.db2.gz MPUPCGDQBDCQED-UHFFFAOYSA-N 1 0 474.630 4.534 40 0 JJABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1OC ZINC000008685678 562952583 /nfs/dbraw/zinc/95/25/83/562952583.db2.gz KXNWGWWYNFNKJS-OAQYLSRUSA-N 1 0 494.661 4.537 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000033937277 569638806 /nfs/dbraw/zinc/63/88/06/569638806.db2.gz MWXRTWVZRPSMNC-NOZRDPDXSA-N 1 0 478.641 4.596 40 0 JJABRO CCC[C@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000033937306 569638846 /nfs/dbraw/zinc/63/88/46/569638846.db2.gz JIYSWNSIUPXFNL-DNQXCXABSA-N 1 0 478.641 4.678 40 0 JJABRO CCC[C@@H](c1nnnn1C[C@H]1CCCO1)[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000033937309 569638941 /nfs/dbraw/zinc/63/89/41/569638941.db2.gz AOMGFNKEJMBVMM-NOZRDPDXSA-N 1 0 478.641 4.678 40 0 JJABRO CC(C)(C)OC(=O)N1CC[C@](C)(C[NH2+]C[C@]2(C)CCN(C(=O)OC(C)(C)C)C[C@H]2F)[C@@H](F)C1 ZINC000101721081 569803333 /nfs/dbraw/zinc/80/33/33/569803333.db2.gz SHVNBRXOPBRFCM-ZJYDQZTPSA-N 1 0 475.621 4.546 40 0 JJABRO O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000038831458 569808543 /nfs/dbraw/zinc/80/85/43/569808543.db2.gz VCJDZOXZCGTBAB-UHFFFAOYSA-N 1 0 458.021 4.993 40 0 JJABRO COc1ccccc1N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)CC1 ZINC000038836171 569808715 /nfs/dbraw/zinc/80/87/15/569808715.db2.gz XGLULRZZTFCYRB-GOSISDBHSA-N 1 0 462.421 4.563 40 0 JJABRO Cc1cc(I)ccc1NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000039758045 569811476 /nfs/dbraw/zinc/81/14/76/569811476.db2.gz WSOHRRRARGAMKL-UHFFFAOYSA-N 1 0 452.311 4.589 40 0 JJABRO Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000039763690 569811757 /nfs/dbraw/zinc/81/17/57/569811757.db2.gz KKUACDHIIIAFQT-UHFFFAOYSA-N 1 0 477.630 4.955 40 0 JJABRO Cc1cc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)ccc1NS(=O)(=O)c1ccccc1 ZINC000044874608 569839687 /nfs/dbraw/zinc/83/96/87/569839687.db2.gz WYSQGHFCDHBJHP-UHFFFAOYSA-N 1 0 477.630 4.712 40 0 JJABRO C[N@@H+]1CCCN(C(=O)c2cccc(-c3ccc(/C=C4\C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1 ZINC000114431817 569862765 /nfs/dbraw/zinc/86/27/65/569862765.db2.gz KGBPLKOPSFDBOX-JWGURIENSA-N 1 0 461.949 4.870 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223237306 569904503 /nfs/dbraw/zinc/90/45/03/569904503.db2.gz GPGRVCYQYNOZGU-FCHUYYIVSA-N 1 0 484.467 4.559 40 0 JJABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223237179 569904518 /nfs/dbraw/zinc/90/45/18/569904518.db2.gz GPGRVCYQYNOZGU-VXKWHMMOSA-N 1 0 484.467 4.559 40 0 JJABRO CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)o2)cc1 ZINC000223242662 569904737 /nfs/dbraw/zinc/90/47/37/569904737.db2.gz PAESKUFULOMYQJ-RPWUZVMVSA-N 1 0 450.608 4.665 40 0 JJABRO Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)o2)c(Br)c1 ZINC000223286624 569906175 /nfs/dbraw/zinc/90/61/75/569906175.db2.gz HOBKYQIBWORPCX-FGZHOGPDSA-N 1 0 485.451 4.947 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 ZINC000223286877 569906262 /nfs/dbraw/zinc/90/62/62/569906262.db2.gz WRCNJGFPPQFITF-SFTDATJTSA-N 1 0 489.414 4.777 40 0 JJABRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 ZINC000223287054 569906284 /nfs/dbraw/zinc/90/62/84/569906284.db2.gz WRCNJGFPPQFITF-NHCUHLMSSA-N 1 0 489.414 4.777 40 0 JJABRO C[NH+]1CCN(c2ccc(NC(=S)NCC3(c4cccc(Cl)c4)CCCCC3)cn2)CC1 ZINC000224003771 569930147 /nfs/dbraw/zinc/93/01/47/569930147.db2.gz PUTVYAOTOHYYDI-UHFFFAOYSA-N 1 0 458.075 4.675 40 0 JJABRO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1 ZINC000224274558 569938852 /nfs/dbraw/zinc/93/88/52/569938852.db2.gz HYWHXVBEJQVMFR-BWAHOGKJSA-N 1 0 491.613 4.639 40 0 JJABRO O=C(COc1ccc(Cl)cc1Br)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224674941 569953218 /nfs/dbraw/zinc/95/32/18/569953218.db2.gz ULROBOKARNENNA-UHFFFAOYSA-N 1 0 451.792 4.784 40 0 JJABRO COc1ccc(C(=O)N2CCC3(CC2)CC[NH+](Cc2ccccc2)CC3)cc1Br ZINC000408604020 569970191 /nfs/dbraw/zinc/97/01/91/569970191.db2.gz CRNHEJHOTOOHSA-UHFFFAOYSA-N 1 0 457.412 4.976 40 0 JJABRO COc1cc(C[NH+]2CCC(NC(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC ZINC000225228986 569984306 /nfs/dbraw/zinc/98/43/06/569984306.db2.gz BMHACDOOZLHTHT-UHFFFAOYSA-N 1 0 483.556 4.682 40 0 JJABRO C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccccc4F)CCOCC3)cc2)C1 ZINC000225571631 570006580 /nfs/dbraw/zinc/00/65/80/570006580.db2.gz IJFKFCOQJHXNNE-SFTDATJTSA-N 1 0 454.586 4.869 40 0 JJABRO C[NH+]1CCC(Oc2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)cc2)CC1 ZINC000225588390 570008000 /nfs/dbraw/zinc/00/80/00/570008000.db2.gz QUZKJMWRPSOIMB-UHFFFAOYSA-N 1 0 459.993 4.803 40 0 JJABRO O=C(NCCNc1ccnc2cc(Cl)ccc21)[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905053 570026730 /nfs/dbraw/zinc/02/67/30/570026730.db2.gz YNEHWUMFDDEXPF-GOSISDBHSA-N 1 0 457.405 4.982 40 0 JJABRO O=C(NCCNc1ccnc2cc(Cl)ccc21)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000225905071 570026782 /nfs/dbraw/zinc/02/67/82/570026782.db2.gz YNEHWUMFDDEXPF-SFHVURJKSA-N 1 0 457.405 4.982 40 0 JJABRO COc1cc(CN(C)C(=O)[C@H]2CCC[N@H+](Cc3c(Cl)cccc3Cl)C2)cc(OC)c1OC ZINC000225909680 570027118 /nfs/dbraw/zinc/02/71/18/570027118.db2.gz WSANXRFXMBWQDO-KRWDZBQOSA-N 1 0 481.420 4.890 40 0 JJABRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000226069940 570035505 /nfs/dbraw/zinc/03/55/05/570035505.db2.gz RSFFWTLGRMOWDD-HHHXNRCGSA-N 1 0 482.709 4.975 40 0 JJABRO O[C@@H](Cc1ccc(Br)cc1)C[N@@H+]1CCC[C@]2(C1)Nc1ccccc1-n1cccc12 ZINC000247761327 570069318 /nfs/dbraw/zinc/06/93/18/570069318.db2.gz HMYJNANLFLYKBG-GBXCKJPGSA-N 1 0 452.396 4.560 40 0 JJABRO CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Oc2ccccc2Cl)[C@H](O)[C@H]1[N@@H+]1CCc2ccccc2C1 ZINC000257200226 570107886 /nfs/dbraw/zinc/10/78/86/570107886.db2.gz ACMQSTIVVKTMPU-AZOUXBGGSA-N 1 0 473.013 4.562 40 0 JJABRO Cc1[nH]c2ccc(CNC(=O)C[N@@H+]3CC[C@H]4[C@H]3CCCCC(=O)N4Cc3ccccc3F)cc2c1C ZINC000257200414 570107944 /nfs/dbraw/zinc/10/79/44/570107944.db2.gz ADEVPYBMLYDURO-SXOMAYOGSA-N 1 0 490.623 4.586 40 0 JJABRO CC1(C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257204639 570109311 /nfs/dbraw/zinc/10/93/11/570109311.db2.gz AVQHMYCQOWGXIV-AREMUKBSSA-N 1 0 471.645 4.597 40 0 JJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409052784 570110472 /nfs/dbraw/zinc/11/04/72/570110472.db2.gz ICTUAWODDNCIOL-RYYIMKFMSA-O 1 0 491.757 4.802 40 0 JJABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409055263 570111379 /nfs/dbraw/zinc/11/13/79/570111379.db2.gz KPNQYTVUBKOORY-IZZNHLLZSA-O 1 0 490.027 4.511 40 0 JJABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409056982 570112176 /nfs/dbraw/zinc/11/21/76/570112176.db2.gz FXLXEVOROJPPCQ-MFWXTLQRSA-O 1 0 487.794 4.971 40 0 JJABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409057990 570112690 /nfs/dbraw/zinc/11/26/90/570112690.db2.gz QXLPGLYVFKBDOJ-IZONXCODSA-O 1 0 467.376 4.626 40 0 JJABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000409059382 570113280 /nfs/dbraw/zinc/11/32/80/570113280.db2.gz WXQFXANNTRFCJU-VNILXRMASA-O 1 0 473.767 4.663 40 0 JJABRO CO[C@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCCn3ccc(C)n3)cc2)CC1 ZINC000257220688 570114271 /nfs/dbraw/zinc/11/42/71/570114271.db2.gz DLSMXDXCHDHWBP-HHHXNRCGSA-N 1 0 467.585 4.860 40 0 JJABRO CC1(C(=O)N2CCOC[C@H](Cc3cccc4cnccc43)C2)CC[NH+](CCc2ccccc2)CC1 ZINC000257221482 570114630 /nfs/dbraw/zinc/11/46/30/570114630.db2.gz DPEYVYPOMNBWPF-RUZDIDTESA-N 1 0 471.645 4.597 40 0 JJABRO Cc1nc(C(=O)N2CCC[C@H](Cc3cccc4cnccc43)CC2)cc(C2(C)CC[NH+](C)CC2)n1 ZINC000257223068 570114986 /nfs/dbraw/zinc/11/49/86/570114986.db2.gz DVTQRQVFKWJYPU-QFIPXVFZSA-N 1 0 471.649 4.802 40 0 JJABRO COc1ccc(CCN2C(=O)CCc3c(C)nc([C@H]4CCC[N@@H+](C5CCCCC5)C4)nc32)cc1 ZINC000257230785 570117226 /nfs/dbraw/zinc/11/72/26/570117226.db2.gz GDXODIRHKHXIRL-QFIPXVFZSA-N 1 0 462.638 4.828 40 0 JJABRO COc1ccc(CCN2C(=O)CCc3c(C)nc([C@@H]4CCC[N@@H+](C5CCCCC5)C4)nc32)cc1 ZINC000257230784 570117268 /nfs/dbraw/zinc/11/72/68/570117268.db2.gz GDXODIRHKHXIRL-JOCHJYFZSA-N 1 0 462.638 4.828 40 0 JJABRO COc1cccc([C@H]2C[N@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)COc4ccccc4OC)C[C@@H]32)c1 ZINC000257232578 570117849 /nfs/dbraw/zinc/11/78/49/570117849.db2.gz GLMKKVAIWNFEJR-ZONZVBGPSA-N 1 0 486.612 4.599 40 0 JJABRO COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)CCCO2)cc1 ZINC000257233679 570118185 /nfs/dbraw/zinc/11/81/85/570118185.db2.gz GQFDKSINCHNWFK-DCFHFQCYSA-N 1 0 454.586 4.584 40 0 JJABRO CCN(C(=O)c1cccc(-n2nc(C)cc2C)c1)[C@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257243438 570121049 /nfs/dbraw/zinc/12/10/49/570121049.db2.gz IGYXYVIODGOSDR-RRPNLBNLSA-N 1 0 472.633 4.994 40 0 JJABRO O=C(COc1ccccc1)N1CC[C@H]2[C@@H](C1)[C@H](c1cccc(F)c1F)C[N@@H+]2Cc1ccccc1 ZINC000257245688 570121777 /nfs/dbraw/zinc/12/17/77/570121777.db2.gz IQQCPASBRGDNRB-GNKBHMEESA-N 1 0 462.540 4.860 40 0 JJABRO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(N3CCCC3)cc2)cc1 ZINC000257251084 570123473 /nfs/dbraw/zinc/12/34/73/570123473.db2.gz JPHZWJPQEHKTCB-BIYCFNCWSA-N 1 0 463.622 4.602 40 0 JJABRO CCN(C(=O)c1cccc(Cn2ccnc2C)c1)[C@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257251160 570123495 /nfs/dbraw/zinc/12/34/95/570123495.db2.gz JPRSOXNTWBIOMR-RRPNLBNLSA-N 1 0 472.633 4.744 40 0 JJABRO Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H]([NH3+])Cc4c[nH]c5ccccc45)CC[C@H]3O[C@@H]21 ZINC000257251626 570123579 /nfs/dbraw/zinc/12/35/79/570123579.db2.gz JRMJXSFGBVBWTQ-XHBLTBECSA-N 1 0 473.617 4.512 40 0 JJABRO CCN(C(=O)c1cccc(Nc2ncccn2)c1)[C@@H]1C[C@H](c2ccccc2)OC2(CC[NH2+]CC2)C1 ZINC000257271027 570129840 /nfs/dbraw/zinc/12/98/40/570129840.db2.gz MWNNDPZENYOSRL-JWQCQUIFSA-N 1 0 471.605 4.725 40 0 JJABRO CCc1ccccc1NC(=O)C[NH+]1CCC2(CC1)CO[C@@H]1c3cccc(O)c3OC(C)(C)[C@H]1C2 ZINC000257288783 570135167 /nfs/dbraw/zinc/13/51/67/570135167.db2.gz PVQMORRUVOSEBE-SQJMNOBHSA-N 1 0 464.606 4.924 40 0 JJABRO CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1[NH+]1CCC(Cc2ccccc2)CC1 ZINC000257290497 570135669 /nfs/dbraw/zinc/13/56/69/570135669.db2.gz QDEPHHIFAHAFOS-BPHNFWMXSA-N 1 0 484.612 4.554 40 0 JJABRO Cc1ccc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)s1 ZINC000257300250 570138508 /nfs/dbraw/zinc/13/85/08/570138508.db2.gz RTPYMZQTBUONCZ-VWLOTQADSA-N 1 0 477.070 4.928 40 0 JJABRO COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCn4ccnc4C(C)C)CC3)CO[C@H]21 ZINC000257307759 570140705 /nfs/dbraw/zinc/14/07/05/570140705.db2.gz TTZOMGNISRZLFO-XUZZJYLKSA-N 1 0 481.637 4.963 40 0 JJABRO CC(=O)N(c1ccccc1)[C@H]1COC2(C1)CC[NH+](Cc1ccccc1OCc1cccnc1)CC2 ZINC000257319767 570144392 /nfs/dbraw/zinc/14/43/92/570144392.db2.gz VTZMUPCFQAZBQX-HHHXNRCGSA-N 1 0 471.601 4.837 40 0 JJABRO Cn1cc(-c2cc(C(=O)N3CCCCC[C@@H]4[N@H+](C)[C@H](Cc5ccccc5)C[C@@]43C)ccn2)cn1 ZINC000257324977 570145983 /nfs/dbraw/zinc/14/59/83/570145983.db2.gz WQZOGRAWYHYXCA-XDIPAPSNSA-N 1 0 457.622 4.572 40 0 JJABRO CCOCc1cc(C[N@@H+]2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)ccc1OC ZINC000257330610 570147719 /nfs/dbraw/zinc/14/77/19/570147719.db2.gz XPBWDQQYOIOHKM-QFIPXVFZSA-N 1 0 461.610 4.529 40 0 JJABRO O=C(C[N@@H+]1[C@H](Cc2ccccc2)C[C@H]2NC(=O)CCCC[C@@H]21)Nc1ccc(Oc2cccnc2)cc1 ZINC000257338460 570149959 /nfs/dbraw/zinc/14/99/59/570149959.db2.gz YXMQFIKNBVNYDO-MVNQZMKCSA-N 1 0 484.600 4.557 40 0 JJABRO CC(C)(C)OC(=O)N1C[C@@H](O)[C@H]([N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)C1 ZINC000257339281 570150255 /nfs/dbraw/zinc/15/02/55/570150255.db2.gz ZBAWXNUPVVKYPH-DNQXCXABSA-N 1 0 470.013 4.846 40 0 JJABRO CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OCc3ccccc3Cl)c2)N2NC=NC2=N1 ZINC000409175941 570156861 /nfs/dbraw/zinc/15/68/61/570156861.db2.gz FHMLHTLKITZSKP-JOCHJYFZSA-N 1 0 452.942 4.796 40 0 JJABRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328959492 570179389 /nfs/dbraw/zinc/17/93/89/570179389.db2.gz AURKNKQWHXPCFX-UHFFFAOYSA-N 1 0 483.897 4.786 40 0 JJABRO C[NH+](C)CCNc1nc(Nc2cccc(C(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329064649 570183573 /nfs/dbraw/zinc/18/35/73/570183573.db2.gz XKPNHVVVQFSBGG-UHFFFAOYSA-N 1 0 485.432 4.622 40 0 JJABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)c1 ZINC000408574490 570205418 /nfs/dbraw/zinc/20/54/18/570205418.db2.gz RGQKMWIDLXBVQS-FMIVXFBMSA-N 1 0 479.964 4.790 40 0 JJABRO