smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCCO)c1cn([C@H]2CCCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C2)nn1 ZINC000012148863 527679593 /nfs/dbraw/zinc/67/95/93/527679593.db2.gz IWCJIWLUYCMUOF-SFHVURJKSA-N 0 1 443.935 3.141 10 0 IGAEMN CN(Cc1cccnc1)C(=O)C[C@@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 ZINC000055089524 563142302 /nfs/dbraw/zinc/14/23/02/563142302.db2.gz SXWGXQVYYCCCIH-RUZDIDTESA-N 0 1 442.563 3.063 10 0 IGAEMN CN(Cc1cccnc1)C(=O)C[C@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 ZINC000055089528 563142310 /nfs/dbraw/zinc/14/23/10/563142310.db2.gz SXWGXQVYYCCCIH-VWLOTQADSA-N 0 1 442.563 3.063 10 0 IGAEMN O=C([O-])COCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033885859 556569041 /nfs/dbraw/zinc/56/90/41/556569041.db2.gz AIOFDOGAYXDHHG-QHCPKHFHSA-N 0 1 432.948 3.165 10 0 in-vitro IGAEMN CN(C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1cccnc1 ZINC000033584338 557415097 /nfs/dbraw/zinc/41/50/97/557415097.db2.gz QEZDLVUHNSGQLE-QGZVFWFLSA-N 0 1 428.286 3.057 10 0 IGAEMN CC(C)O[P@@H](=O)OCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000077273240 568785103 /nfs/dbraw/zinc/78/51/03/568785103.db2.gz HAUDPBKANVSGME-BQFCYCMXSA-N 0 1 449.554 3.220 10 0 in-vitro IGAEMN COCOc1ccc2nc([S@](=O)Cc3nccc(OCC(F)(F)F)c3C)[nH]c2c1 ZINC000022063873 522159289 /nfs/dbraw/zinc/15/92/89/522159289.db2.gz AFEHTKJYBSFNDP-LJAQVGFWSA-N 0 1 429.420 3.498 10 0 in-vitro IGAEMN CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccncc2)CC1 ZINC000020779106 523909738 /nfs/dbraw/zinc/90/97/38/523909738.db2.gz SYNPPTPCVSRPBO-UHFFFAOYSA-N 0 1 448.542 3.330 10 0 IGAEMN Cc1ccc(CNC(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)o1 ZINC000012718225 524511478 /nfs/dbraw/zinc/51/14/78/524511478.db2.gz CLTCTRAXTWQCIL-DEOSSOPVSA-N 0 1 431.536 3.227 10 0 IGAEMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2nnn(-c3cccc(Br)c3)c2-c2ccncc2)C1 ZINC000057344963 526272731 /nfs/dbraw/zinc/27/27/31/526272731.db2.gz VDSAPBFGOCQFPA-OAHLLOKOSA-N 0 1 442.317 3.388 10 0 IGAEMN CCc1nnc(-c2ccc3ccn(CC(=O)NCCN4CCc5ccccc5C4)c3c2)o1 ZINC000035462312 522719544 /nfs/dbraw/zinc/71/95/44/522719544.db2.gz OEJAQESLZULDSM-UHFFFAOYSA-N 0 1 429.524 3.428 10 0 IGAEMN C[C@@H](C(=O)NCCN1CCN(C)CC1)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000021349320 524187535 /nfs/dbraw/zinc/18/75/35/524187535.db2.gz UHUTWMRBLDEUDO-KRWDZBQOSA-N 0 1 425.964 3.281 10 0 IGAEMN O=C(NCCCO)c1cn([C@@H]2CCCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C2)nn1 ZINC000012148862 527679552 /nfs/dbraw/zinc/67/95/52/527679552.db2.gz IWCJIWLUYCMUOF-GOSISDBHSA-N 0 1 443.935 3.141 10 0 IGAEMN COc1cccc(CNc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000073705608 526046725 /nfs/dbraw/zinc/04/67/25/526046725.db2.gz YRKJXYULTFFONP-UHFFFAOYSA-N 0 1 434.496 3.119 10 0 IGAEMN COc1cccc(CNc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000073705608 526046737 /nfs/dbraw/zinc/04/67/37/526046737.db2.gz YRKJXYULTFFONP-UHFFFAOYSA-N 0 1 434.496 3.119 10 0 IGAEMN C[C@H](C(=O)NCCN1CCN(C)CC1)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000021349329 526051584 /nfs/dbraw/zinc/05/15/84/526051584.db2.gz UHUTWMRBLDEUDO-QGZVFWFLSA-N 0 1 425.964 3.281 10 0 IGAEMN COC(=O)[C@H]1CC(=O)N(OCCC(C)C)C12CCN(Cc1cccc(OC)c1OC)CC2 ZINC000072120821 557036016 /nfs/dbraw/zinc/03/60/16/557036016.db2.gz XTJUDOMBCFHERG-LJQANCHMSA-N 0 1 448.560 3.038 10 0 IGAEMN COc1ccc(Nc2cc(NCCNS(=O)(=O)c3ccc(F)cc3F)nc(C)n2)cc1 ZINC000224139039 568906590 /nfs/dbraw/zinc/90/65/90/568906590.db2.gz YULDLYISWKGFHA-UHFFFAOYSA-N 0 1 449.483 3.206 10 0 IGAEMN C[C@H]1CC(=O)Nc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc2S1 ZINC000015730482 569539461 /nfs/dbraw/zinc/53/94/61/569539461.db2.gz FULGRYJNAWHSRV-INIZCTEOSA-N 0 1 445.610 3.452 10 0 IGAEMN CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3ccccc3Cl)c(=O)c2c1 ZINC000004654443 556855361 /nfs/dbraw/zinc/85/53/61/556855361.db2.gz IIVQHEPFEBPBHN-UHFFFAOYSA-N 0 1 447.944 3.142 10 0 IGAEMN O=C(CSc1nc2[nH]ncc2c(=O)n1-c1cccc2ccccc21)NCc1ccco1 ZINC000000756837 557170290 /nfs/dbraw/zinc/17/02/90/557170290.db2.gz DXZDLSWNECMPJR-UHFFFAOYSA-N 0 1 431.477 3.264 10 0 IGAEMN COc1ccccc1O[C@H](c1ccc(I)s1)[C@@H]1CNCCO1 ZINC000028881342 563067826 /nfs/dbraw/zinc/06/78/26/563067826.db2.gz TUMPGFWCYJFORL-BBRMVZONSA-N 0 1 431.295 3.470 10 0 IGAEMN CC(C)CCNC(=O)[C@@]1(C)CCC(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000021776444 519659722 /nfs/dbraw/zinc/65/97/22/519659722.db2.gz LMSSTVLXSJMMBP-XMMPIXPASA-N 0 1 449.039 3.396 10 0 IGAEMN CN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000224345762 568922862 /nfs/dbraw/zinc/92/28/62/568922862.db2.gz WMAFHIMLZZIGLN-UHFFFAOYSA-N 0 1 429.468 3.353 10 0 IGAEMN Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)Cn2cc3c(n2)CC[C@H](C)C3)CC1 ZINC000008933579 132298208 /nfs/dbraw/zinc/29/82/08/132298208.db2.gz RDIFYWCLLDGXTL-SFHVURJKSA-N 0 1 444.023 3.298 10 0 IGAEMN COC(=O)c1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000073701461 522135504 /nfs/dbraw/zinc/13/55/04/522135504.db2.gz QAZLMVDJXSKUGB-UHFFFAOYSA-N 0 1 448.479 3.029 10 0 IGAEMN COC(=O)c1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000073701461 522135508 /nfs/dbraw/zinc/13/55/08/522135508.db2.gz QAZLMVDJXSKUGB-UHFFFAOYSA-N 0 1 448.479 3.029 10 0 IGAEMN O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(Cc3cnn(-c4ccccc4)c3)CC2)N1 ZINC000012154234 527056218 /nfs/dbraw/zinc/05/62/18/527056218.db2.gz OLQGXKNILDHGJA-SANMLTNESA-N 0 1 443.551 3.295 10 0 IGAEMN Cn1cc(C[N@@H+]2CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)c(C(=O)[O-])n1 ZINC000725262503 557343906 /nfs/dbraw/zinc/34/39/06/557343906.db2.gz MXTGMWFCOKKMEM-KRWDZBQOSA-N 0 1 446.507 3.231 10 0 IGAEMN Cn1cc(C[N@H+]2CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)c(C(=O)[O-])n1 ZINC000725262503 557343911 /nfs/dbraw/zinc/34/39/11/557343911.db2.gz MXTGMWFCOKKMEM-KRWDZBQOSA-N 0 1 446.507 3.231 10 0 IGAEMN CN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000224345843 568922917 /nfs/dbraw/zinc/92/29/17/568922917.db2.gz CKQONQMSGFVRTG-UHFFFAOYSA-N 0 1 429.468 3.353 10 0 IGAEMN Cc1ccc(CCNc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000073707376 524335607 /nfs/dbraw/zinc/33/56/07/524335607.db2.gz UCHSZWLCMDSNEP-UHFFFAOYSA-N 0 1 432.524 3.461 10 0 IGAEMN Cc1ccc(CCNc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000073707376 524335616 /nfs/dbraw/zinc/33/56/16/524335616.db2.gz UCHSZWLCMDSNEP-UHFFFAOYSA-N 0 1 432.524 3.461 10 0 IGAEMN COc1ccc(C(=O)N2CCc3[nH]nc(C(=O)N[C@H]4CCCc5ccccc54)c3C2)cc1 ZINC000034789574 555916325 /nfs/dbraw/zinc/91/63/25/555916325.db2.gz FJKRKZGFEBKKSX-NRFANRHFSA-N 0 1 430.508 3.424 10 0 IGAEMN O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1 ZINC000039936982 556630550 /nfs/dbraw/zinc/63/05/50/556630550.db2.gz NJZRUGCXUODLTM-UHFFFAOYSA-N 0 1 446.378 3.305 10 0 IGAEMN CCOc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1 ZINC000224275938 568917094 /nfs/dbraw/zinc/91/70/94/568917094.db2.gz SMRSNSGWCGQNKL-UHFFFAOYSA-N 0 1 439.541 3.003 10 0 IGAEMN O=C([O-])COc1nc(NCc2cc(F)cc(F)c2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073709003 527619707 /nfs/dbraw/zinc/61/97/07/527619707.db2.gz RZELITKRUXDSGR-UHFFFAOYSA-N 0 1 440.450 3.389 10 0 IGAEMN O=C([O-])COc1nc(NCc2cc(F)cc(F)c2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073709003 527619713 /nfs/dbraw/zinc/61/97/13/527619713.db2.gz RZELITKRUXDSGR-UHFFFAOYSA-N 0 1 440.450 3.389 10 0 IGAEMN CCOc1ccc(C(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(Cl)c2)cc1 ZINC000035422075 520891060 /nfs/dbraw/zinc/89/10/60/520891060.db2.gz SBMLZISRROQOJM-UHFFFAOYSA-N 0 1 429.948 3.203 10 0 IGAEMN Cc1ccc(CNC(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)o1 ZINC000012718227 524511174 /nfs/dbraw/zinc/51/11/74/524511174.db2.gz CLTCTRAXTWQCIL-XMMPIXPASA-N 0 1 431.536 3.227 10 0 IGAEMN CC(C)Cn1cc(C(=O)NCc2cc(C3CC3)[nH]n2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000012151519 519498075 /nfs/dbraw/zinc/49/80/75/519498075.db2.gz ZWSFQRQJFHGNLQ-UHFFFAOYSA-N 0 1 439.560 3.051 10 0 IGAEMN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1 ZINC000065742652 569296899 /nfs/dbraw/zinc/29/68/99/569296899.db2.gz GBFSDMWQIFGGKS-ABAIWWIYSA-N 0 1 427.885 3.067 10 0 in-vitro IGAEMN CC(=O)c1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000073700765 518390299 /nfs/dbraw/zinc/39/02/99/518390299.db2.gz MFRWRNMLDZOSEA-UHFFFAOYSA-N 0 1 432.480 3.445 10 0 IGAEMN CC(=O)c1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000073700765 518390304 /nfs/dbraw/zinc/39/03/04/518390304.db2.gz MFRWRNMLDZOSEA-UHFFFAOYSA-N 0 1 432.480 3.445 10 0 IGAEMN COc1ccc2nc(CCN(C)C(=O)[C@@H]3CCC(=O)N(CC4CCCCC4)C3)[nH]c2c1 ZINC000012434371 525480933 /nfs/dbraw/zinc/48/09/33/525480933.db2.gz CAHLNYFWJFDIPU-GOSISDBHSA-N 0 1 426.561 3.391 10 0 IGAEMN O=C([O-])[C@H]1CCC[N@@H+](Cc2nnn(-c3ccc(Br)cc3)c2-c2ccncc2)C1 ZINC000057345000 526322128 /nfs/dbraw/zinc/32/21/28/526322128.db2.gz ZGAILMKBEGZDQU-HNNXBMFYSA-N 0 1 442.317 3.388 10 0 IGAEMN O=S(=O)(c1cccc(N(Cc2c[nH]cn2)Cc2cnc[nH]2)c1)N1CCCc2ccccc21 ZINC000003923966 562939383 /nfs/dbraw/zinc/93/93/83/562939383.db2.gz ISXBYWANZZPSKD-UHFFFAOYSA-N 0 1 448.552 3.481 10 0 IGAEMN NS(=O)(=O)c1cc(C(=O)CSc2nc3c[nH]c4ccccc4c-3n2)ccc1Cl ZINC000064512738 563154092 /nfs/dbraw/zinc/15/40/92/563154092.db2.gz APUFNRAMLCSAKF-UHFFFAOYSA-N 0 1 432.914 3.387 10 0 in-vitro IGAEMN CC(C)OC(=O)c1ccc(NS(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2Cl)cc1 ZINC000035378077 519752361 /nfs/dbraw/zinc/75/23/61/519752361.db2.gz SDAMHEWCKUYANV-UHFFFAOYSA-N 0 1 447.900 3.456 10 0 IGAEMN O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(Cl)cc1 ZINC000224276330 568917239 /nfs/dbraw/zinc/91/72/39/568917239.db2.gz BEGOIXTXKBGVNT-UHFFFAOYSA-N 0 1 429.933 3.257 10 0 IGAEMN COc1ccc(CN2CCN(Cc3cc(OC)c(O)c(OC)c3)C[C@@H]2CCO)c(C)c1C ZINC000020784269 524033191 /nfs/dbraw/zinc/03/31/91/524033191.db2.gz UTFJVKGAYPEUPV-NRFANRHFSA-N 0 1 444.572 3.104 10 0 IGAEMN CC(C)c1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@H](C)c2ccccc2)cc1 ZINC000045974475 569586949 /nfs/dbraw/zinc/58/69/49/569586949.db2.gz HGVOQYJCUMZBTO-FQEVSTJZSA-N 0 1 443.613 3.036 10 0 IGAEMN Cc1cccc(CCNc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000073707265 524366120 /nfs/dbraw/zinc/36/61/20/524366120.db2.gz UUGGOMZTEHFZFE-UHFFFAOYSA-N 0 1 432.524 3.461 10 0 IGAEMN Cc1cccc(CCNc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000073707265 524366126 /nfs/dbraw/zinc/36/61/26/524366126.db2.gz UUGGOMZTEHFZFE-UHFFFAOYSA-N 0 1 432.524 3.461 10 0 IGAEMN COc1ccc(C(=O)N2CCc3[nH]nc(C(=O)N[C@@H]4CCCc5ccccc54)c3C2)cc1 ZINC000034789571 555916347 /nfs/dbraw/zinc/91/63/47/555916347.db2.gz FJKRKZGFEBKKSX-OAQYLSRUSA-N 0 1 430.508 3.424 10 0 IGAEMN COc1ccccc1O[C@@H](c1ccc(I)s1)[C@H]1CNCCO1 ZINC000028881362 563067833 /nfs/dbraw/zinc/06/78/33/563067833.db2.gz TUMPGFWCYJFORL-CZUORRHYSA-N 0 1 431.295 3.470 10 0 IGAEMN CC(C)c1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H](C)c2ccccc2)cc1 ZINC000045974473 569586996 /nfs/dbraw/zinc/58/69/96/569586996.db2.gz HGVOQYJCUMZBTO-HXUWFJFHSA-N 0 1 443.613 3.036 10 0 IGAEMN CN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000224345918 568922945 /nfs/dbraw/zinc/92/29/45/568922945.db2.gz XEGVPSLDZROQRW-UHFFFAOYSA-N 0 1 445.467 3.232 10 0 IGAEMN CC(C)CCNC(=O)[C@]1(C)CCC(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000021776449 519661458 /nfs/dbraw/zinc/66/14/58/519661458.db2.gz LMSSTVLXSJMMBP-DEOSSOPVSA-N 0 1 449.039 3.396 10 0 IGAEMN CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)c1=O ZINC000012246382 519901048 /nfs/dbraw/zinc/90/10/48/519901048.db2.gz KHUPFGDZRIXDDJ-UHFFFAOYSA-N 0 1 441.919 3.173 10 0 IGAEMN Cc1ccnc(N2CCC(C(=O)NCCN(CCc3ccccc3)Cc3ccco3)CC2)n1 ZINC000065001849 556830201 /nfs/dbraw/zinc/83/02/01/556830201.db2.gz GCCVMEFARYHINL-UHFFFAOYSA-N 0 1 447.583 3.456 10 0 IGAEMN COc1ccccc1-n1cc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)cn1 ZINC000012430012 524306495 /nfs/dbraw/zinc/30/64/95/524306495.db2.gz ZDCHCVPMWVQCDF-XTJBDQBJSA-N 0 1 429.524 3.214 10 0 IGAEMN Cc1ncc2c(c1CNC(=O)CN1CCCCC1)CCN(C(=O)C1C(C)(C)C1(C)C)C2 ZINC000012156779 527316418 /nfs/dbraw/zinc/31/64/18/527316418.db2.gz FJPPNRSCANRPJT-UHFFFAOYSA-N 0 1 426.605 3.059 10 0 IGAEMN CCN(CC[NH+](C)C)c1ncc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000064843921 568971708 /nfs/dbraw/zinc/97/17/08/568971708.db2.gz XZYVBEXKPYPEOH-UHFFFAOYSA-N 0 1 448.589 3.167 10 0 IGAEMN Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)Cn2cc3c(n2)CC[C@@H](C)C3)CC1 ZINC000009823672 132329458 /nfs/dbraw/zinc/32/94/58/132329458.db2.gz RDIFYWCLLDGXTL-GOSISDBHSA-N 0 1 444.023 3.298 10 0 IGAEMN O=C([O-])[C@H]1CO[C@@]2(C[NH+]3CCC2CC3)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381000 568885887 /nfs/dbraw/zinc/88/58/87/568885887.db2.gz VJUSRAWSDGXAED-RCZVLFRGSA-N 0 1 434.492 3.143 10 0 IGAEMN COc1ccccc1CNc1nc2c(c(OCC(=O)[O-])n1)C[N@H+](Cc1ccccc1)CC2 ZINC000073705520 524492136 /nfs/dbraw/zinc/49/21/36/524492136.db2.gz DQMVVQXRKNHHNP-UHFFFAOYSA-N 0 1 434.496 3.119 10 0 IGAEMN COc1ccccc1CNc1nc2c(c(OCC(=O)[O-])n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000073705520 524492143 /nfs/dbraw/zinc/49/21/43/524492143.db2.gz DQMVVQXRKNHHNP-UHFFFAOYSA-N 0 1 434.496 3.119 10 0 IGAEMN CN1CCN(CCNC(=O)Cc2c3ccccc3[nH]c2Sc2ccc(F)cc2)CC1 ZINC000033116261 556862021 /nfs/dbraw/zinc/86/20/21/556862021.db2.gz RTUHFXWMYMHQKV-UHFFFAOYSA-N 0 1 426.561 3.364 10 0 IGAEMN COc1ccccc1CC(=O)N1CCc2[nH]nc(C(=O)N[C@@H]3CCCc4ccccc43)c2C1 ZINC000034797171 569586781 /nfs/dbraw/zinc/58/67/81/569586781.db2.gz COBACQOSVJNQMK-OAQYLSRUSA-N 0 1 444.535 3.353 10 0 IGAEMN COc1ccc(CNc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000073705702 524104722 /nfs/dbraw/zinc/10/47/22/524104722.db2.gz WURCPWSVUXSKLO-UHFFFAOYSA-N 0 1 434.496 3.119 10 0 IGAEMN COc1ccc(CNc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000073705702 524104730 /nfs/dbraw/zinc/10/47/30/524104730.db2.gz WURCPWSVUXSKLO-UHFFFAOYSA-N 0 1 434.496 3.119 10 0 IGAEMN O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 ZINC000064245736 556823450 /nfs/dbraw/zinc/82/34/50/556823450.db2.gz MSTXJJGAXXJCBY-UHFFFAOYSA-N 0 1 446.526 3.137 10 0 in-vitro IGAEMN COc1ccccc1O[C@@H](c1ccc(I)s1)[C@@H]1CNCCO1 ZINC000028881349 563067816 /nfs/dbraw/zinc/06/78/16/563067816.db2.gz TUMPGFWCYJFORL-XJKSGUPXSA-N 0 1 431.295 3.470 10 0 IGAEMN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC[C@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1 ZINC000065742653 569296976 /nfs/dbraw/zinc/29/69/76/569296976.db2.gz GBFSDMWQIFGGKS-NHYWBVRUSA-N 0 1 427.885 3.067 10 0 in-vitro IGAEMN C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc2S1 ZINC000015730481 569539488 /nfs/dbraw/zinc/53/94/88/569539488.db2.gz FULGRYJNAWHSRV-MRXNPFEDSA-N 0 1 445.610 3.452 10 0 IGAEMN COc1ccccc1O[C@H](c1ccc(I)s1)[C@H]1CNCCO1 ZINC000028881356 563067807 /nfs/dbraw/zinc/06/78/07/563067807.db2.gz TUMPGFWCYJFORL-CJNGLKHVSA-N 0 1 431.295 3.470 10 0 IGAEMN CC(=O)c1cccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000073700668 518447038 /nfs/dbraw/zinc/44/70/38/518447038.db2.gz UQHTZIPQXSNCSX-UHFFFAOYSA-N 0 1 432.480 3.445 10 0 IGAEMN CC(=O)c1cccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000073700668 518447043 /nfs/dbraw/zinc/44/70/43/518447043.db2.gz UQHTZIPQXSNCSX-UHFFFAOYSA-N 0 1 432.480 3.445 10 0 IGAEMN CCN(CCN1CCCC1)Cc1cnc(S(=O)(=O)CC(C)C)n1Cc1ccccc1 ZINC000020785850 521046152 /nfs/dbraw/zinc/04/61/52/521046152.db2.gz IAQPJZGRGPNSRK-UHFFFAOYSA-N 0 1 432.634 3.279 10 0 IGAEMN COCOc1ccc2nc([S@@](=O)Cc3nccc(OCC(F)(F)F)c3C)[nH]c2c1 ZINC000022063869 522159433 /nfs/dbraw/zinc/15/94/33/522159433.db2.gz AFEHTKJYBSFNDP-GDLZYMKVSA-N 0 1 429.420 3.498 10 0 in-vitro IGAEMN O=C([O-])COCCOCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033885860 556568964 /nfs/dbraw/zinc/56/89/64/556568964.db2.gz AIOFDOGAYXDHHG-HSZRJFAPSA-N 0 1 432.948 3.165 10 0 in-vitro IGAEMN COC(=O)[C@@H]1CC(=O)N(OCCC(C)C)C12CCN(Cc1cccc(OC)c1OC)CC2 ZINC000072120822 557036072 /nfs/dbraw/zinc/03/60/72/557036072.db2.gz XTJUDOMBCFHERG-IBGZPJMESA-N 0 1 448.560 3.038 10 0 IGAEMN CN(C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1cccnc1 ZINC000033584336 557414833 /nfs/dbraw/zinc/41/48/33/557414833.db2.gz QEZDLVUHNSGQLE-KRWDZBQOSA-N 0 1 428.286 3.057 10 0 IGAEMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2nnn(-c3ccc(Br)cc3)c2-c2ccncc2)C1 ZINC000057345003 526272917 /nfs/dbraw/zinc/27/29/17/526272917.db2.gz ZGAILMKBEGZDQU-OAHLLOKOSA-N 0 1 442.317 3.388 10 0 IGAEMN O=C([O-])[C@H]1CCC[N@@H+](Cc2nnn(-c3cccc(Br)c3)c2-c2ccncc2)C1 ZINC000057344958 526322881 /nfs/dbraw/zinc/32/28/81/526322881.db2.gz VDSAPBFGOCQFPA-HNNXBMFYSA-N 0 1 442.317 3.388 10 0 IGAEMN COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1 ZINC000046009508 556690904 /nfs/dbraw/zinc/69/09/04/556690904.db2.gz MEWCCJKZDZAUIP-UHFFFAOYSA-N 0 1 439.493 3.479 10 0 IGAEMN CCOc1ccccc1CNC(=O)C1CCN(C(=O)c2cc(-c3cccnc3)[nH]n2)CC1 ZINC000097866368 557836862 /nfs/dbraw/zinc/83/68/62/557836862.db2.gz NCDFHFOVFHWGBG-UHFFFAOYSA-N 0 1 433.512 3.039 10 0 IGAEMN CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2Br)CC1 ZINC000043196745 563119278 /nfs/dbraw/zinc/11/92/78/563119278.db2.gz AGKMPGSBLMAGAX-UHFFFAOYSA-N 0 1 448.386 3.388 10 0 IGAEMN O=C([O-])COc1nc(Nc2ccc3c(c2)OCCO3)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073700471 527619809 /nfs/dbraw/zinc/61/98/09/527619809.db2.gz BKMOFFSZPABOAM-UHFFFAOYSA-N 0 1 448.479 3.013 10 0 IGAEMN O=C([O-])COc1nc(Nc2ccc3c(c2)OCCO3)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073700471 527619811 /nfs/dbraw/zinc/61/98/11/527619811.db2.gz BKMOFFSZPABOAM-UHFFFAOYSA-N 0 1 448.479 3.013 10 0 IGAEMN O=C([O-])[C@@H]1CO[C@@]2(C[NH+]3CCC2CC3)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381002 568885911 /nfs/dbraw/zinc/88/59/11/568885911.db2.gz VJUSRAWSDGXAED-WIOPSUGQSA-N 0 1 434.492 3.143 10 0 IGAEMN COc1ccccc1CC(=O)N1CCc2[nH]nc(C(=O)N[C@H]3CCCc4ccccc43)c2C1 ZINC000034797172 524380927 /nfs/dbraw/zinc/38/09/27/524380927.db2.gz COBACQOSVJNQMK-NRFANRHFSA-N 0 1 444.535 3.353 10 0 IGAEMN O=C1NC(=O)[C@@](CCc2ccccc2)(C2CCN(Cc3cnn(-c4ccccc4)c3)CC2)N1 ZINC000012154232 527051809 /nfs/dbraw/zinc/05/18/09/527051809.db2.gz OLQGXKNILDHGJA-AREMUKBSSA-N 0 1 443.551 3.295 10 0 IGAEMN Cc1ccc(F)cc1S(=O)(=O)Nc1cnc(N2CCN(c3ccccc3)CC2)nc1 ZINC000224278301 568917282 /nfs/dbraw/zinc/91/72/82/568917282.db2.gz BYQOWRSAQNTUDF-UHFFFAOYSA-N 0 1 427.505 3.052 10 0 IGAEMN COc1ccc2nc(CCN(C)C(=O)[C@H]3CCC(=O)N(CC4CCCCC4)C3)[nH]c2c1 ZINC000012434372 525480225 /nfs/dbraw/zinc/48/02/25/525480225.db2.gz CAHLNYFWJFDIPU-SFHVURJKSA-N 0 1 426.561 3.391 10 0 IGAEMN Cn1cc(C[N@@H+]2CC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)c(C(=O)[O-])n1 ZINC000725262506 557344541 /nfs/dbraw/zinc/34/45/41/557344541.db2.gz MXTGMWFCOKKMEM-QGZVFWFLSA-N 0 1 446.507 3.231 10 0 IGAEMN Cn1cc(C[N@H+]2CC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)c(C(=O)[O-])n1 ZINC000725262506 557344544 /nfs/dbraw/zinc/34/45/44/557344544.db2.gz MXTGMWFCOKKMEM-QGZVFWFLSA-N 0 1 446.507 3.231 10 0 IGAEMN O=C([O-])[C@@H]1CO[C@]2(C[NH+]3CCC2CC3)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380999 568885875 /nfs/dbraw/zinc/88/58/75/568885875.db2.gz VJUSRAWSDGXAED-DHLKQENFSA-N 0 1 434.492 3.143 10 0 IGAEMN O=C([O-])[C@H]1CO[C@]2(C[NH+]3CCC2CC3)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381001 568885878 /nfs/dbraw/zinc/88/58/78/568885878.db2.gz VJUSRAWSDGXAED-RDGATRHJSA-N 0 1 434.492 3.143 10 0 IGAEMN