smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(CCC[NH2+]C[C@@H](O)c3ccc(O)c(CO)c3)c2c(=O)n(C)c1=O ZINC000001566353 557272487 /nfs/dbraw/zinc/27/24/87/557272487.db2.gz XNGZKMBINSBRBB-OAHLLOKOSA-N 1 0 403.439 -0.655 40 0 HBABRO CC[N@H+](CCO)CCn1c([C@@H](O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001697317 557281450 /nfs/dbraw/zinc/28/14/50/557281450.db2.gz XVAQZSGFIJGTAW-INIZCTEOSA-N 1 0 401.467 -0.170 40 0 HBABRO Cn1c2ncn(CCC[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)c2c(=O)n(C)c1=O ZINC000002026286 557299537 /nfs/dbraw/zinc/29/95/37/557299537.db2.gz XNGZKMBINSBRBB-HNNXBMFYSA-N 1 0 403.439 -0.655 40 0 HBABRO C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838839 291165049 /nfs/dbraw/zinc/16/50/49/291165049.db2.gz ZBTOZWOBEJMUMD-NQNKBUKLSA-N 1 0 412.531 -0.827 40 0 biogenic,in-vitro HBABRO CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[N@H+](C)C1 ZINC000004245630 557531703 /nfs/dbraw/zinc/53/17/03/557531703.db2.gz OJMMVQQUTAEWLP-HZUSHKNOSA-N 1 0 406.545 -0.857 40 0 investigational HBABRO CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[N@H+](C)C1 ZINC000004340339 558426431 /nfs/dbraw/zinc/42/64/31/558426431.db2.gz OJMMVQQUTAEWLP-KAOJJYRYSA-N 1 0 406.545 -0.857 40 0 HBABRO CC[C@@H](C)[C@H]([NH3+])C(=O)NCCC(=O)N1CCOCCOCCOCCOCC1 ZINC000004566427 557568324 /nfs/dbraw/zinc/56/83/24/557568324.db2.gz GMKPPOAQLIYDBU-AEFFLSMTSA-N 1 0 403.520 -0.225 40 0 HBABRO CC[C@H](C)[C@H]([NH3+])C(=O)NCCC(=O)N1CCOCCOCCOCCOCC1 ZINC000004566428 557568265 /nfs/dbraw/zinc/56/82/65/557568265.db2.gz GMKPPOAQLIYDBU-WMZOPIPTSA-N 1 0 403.520 -0.225 40 0 HBABRO CC[C@@H](C)[C@@H]([NH3+])C(=O)NCCC(=O)N1CCOCCOCCOCCOCC1 ZINC000004566429 557568274 /nfs/dbraw/zinc/56/82/74/557568274.db2.gz GMKPPOAQLIYDBU-SJLPKXTDSA-N 1 0 403.520 -0.225 40 0 HBABRO CC[C@H](C)[C@@H]([NH3+])C(=O)NCCC(=O)N1CCOCCOCCOCCOCC1 ZINC000004566430 557568289 /nfs/dbraw/zinc/56/82/89/557568289.db2.gz GMKPPOAQLIYDBU-FUHWJXTLSA-N 1 0 403.520 -0.225 40 0 HBABRO CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000005648979 560636358 /nfs/dbraw/zinc/63/63/58/560636358.db2.gz OJMMVQQUTAEWLP-UKGOLDLVSA-N 1 0 406.545 -0.857 40 0 HBABRO CC[N@H+](CCO)CCn1c([C@H](O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005883701 557678920 /nfs/dbraw/zinc/67/89/20/557678920.db2.gz XVAQZSGFIJGTAW-MRXNPFEDSA-N 1 0 401.467 -0.170 40 0 HBABRO CC(C)NC(=O)N1CCN(C(=O)C2CC[NH2+]CC2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1 ZINC000008299575 291163657 /nfs/dbraw/zinc/16/36/57/291163657.db2.gz LIUMKMGZSXVCHK-JKSUJKDBSA-N 1 0 422.530 -0.988 40 0 biogenic,in-vitro HBABRO CN1CNc2c1c(=O)n(CCCC[NH+]1CCN(c3ncccn3)CC1)c(=O)n2C ZINC000008569627 132330339 /nfs/dbraw/zinc/33/03/39/132330339.db2.gz WMEJNBFDGWJYKX-UHFFFAOYSA-N 1 0 400.487 -0.241 40 0 HBABRO CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCC[NH+](C)C)[C@H](O)[C@@H]2O)cc1 ZINC000008627192 291164892 /nfs/dbraw/zinc/16/48/92/291164892.db2.gz FJQZFZJYEAIKAD-OGWHTMIXSA-N 1 0 408.499 -0.961 40 0 biogenic,in-vitro HBABRO CC(=O)OC[C@H]1O[C@@H](SC(N)=[NH2+])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008652399 557798648 /nfs/dbraw/zinc/79/86/48/557798648.db2.gz KFSDELSPBPIZQI-QMVSFRDZSA-N 1 0 406.413 -0.304 40 0 HBABRO CC(=O)OC[C@@H]1O[C@@H](SC(N)=[NH2+])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008652400 571098436 /nfs/dbraw/zinc/09/84/36/571098436.db2.gz KFSDELSPBPIZQI-PEDHHIEDSA-N 1 0 406.413 -0.304 40 0 HBABRO CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccc4c(c3)OCO4)[C@@H]2O)CC1 ZINC000012483138 291161993 /nfs/dbraw/zinc/16/19/93/291161993.db2.gz HAKXGFGDWQERDM-LTFPLMDUSA-N 1 0 405.451 -0.478 40 0 biogenic,in-vitro HBABRO NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccc4c(c3)OCO4)[C@@H]2O)CC1 ZINC000012529669 291168447 /nfs/dbraw/zinc/16/84/47/291168447.db2.gz BHGAIEVMNXRZBY-YFYQMDMQSA-N 1 0 405.451 -0.445 40 0 biogenic,in-vitro HBABRO O=C(C[C@@H]1O[C@H](C[NH2+]Cc2ccc(F)cc2)[C@@H](O)[C@H]1O)NCCN1CCOCC1 ZINC000012603955 291168812 /nfs/dbraw/zinc/16/88/12/291168812.db2.gz PSYIVTMQQQTYJK-KVPLUYHFSA-N 1 0 411.474 -0.757 40 0 biogenic,in-vitro HBABRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000013551986 569396721 /nfs/dbraw/zinc/39/67/21/569396721.db2.gz NTUPOKHATNSWCY-PMPSAXMXSA-N 1 0 418.498 -0.620 40 0 HBABRO O=C(NC(=O)c1cn(CCN2CC[NH2+]CC2)c(=O)[nH]c1=O)OCc1ccccc1 ZINC000019365228 558876785 /nfs/dbraw/zinc/87/67/85/558876785.db2.gz HZOYNLBZZDLYCY-UHFFFAOYSA-N 1 0 401.423 -0.492 40 0 HBABRO Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@H](C)N3CCOCC3)C2)cnn1C ZINC000019553883 560846438 /nfs/dbraw/zinc/84/64/38/560846438.db2.gz VAHAQALYNOKHCW-HOCLYGCPSA-N 1 0 413.544 -0.034 40 0 HBABRO NC(=O)C1(N2CCOCC2)CC[NH+](CC(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000019659023 558950692 /nfs/dbraw/zinc/95/06/92/558950692.db2.gz ISJBQPISEMLCHR-UHFFFAOYSA-N 1 0 416.526 -0.618 40 0 HBABRO C[NH+]1CCN(c2cc(C(=O)N3CCN(S(=O)(=O)N4CCCC4)CC3)ccn2)CC1 ZINC000019662439 558953420 /nfs/dbraw/zinc/95/34/20/558953420.db2.gz JZLLUDLCJZTDDK-UHFFFAOYSA-N 1 0 422.555 -0.068 40 0 HBABRO CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ncc[nH]3)[N@@H+]2C)CC1 ZINC000020464575 575367057 /nfs/dbraw/zinc/36/70/57/575367057.db2.gz AMBNWCXSJRHRBD-FCEWJHQRSA-N 1 0 403.531 -0.663 40 0 biogenic,in-vitro HBABRO CN(CC[NH+](C)C)[C@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020464952 291164880 /nfs/dbraw/zinc/16/48/80/291164880.db2.gz DHUROHLMTINJND-LTIDMASMSA-N 1 0 405.492 -0.913 40 0 biogenic,in-vitro HBABRO CN1CCC([NH2+]C[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccn3)CC2)CC1 ZINC000020465651 575368032 /nfs/dbraw/zinc/36/80/32/575368032.db2.gz FOBZFFMDHQNRCA-YXYSEUPNSA-N 1 0 405.543 -0.623 40 0 biogenic,in-vitro HBABRO S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2CN1CCOCC1 ZINC000020503811 291170528 /nfs/dbraw/zinc/17/05/28/291170528.db2.gz QZZSXGHBBNROIN-GBESFXJTSA-N 1 0 411.616 -0.175 40 0 biogenic,in-vitro HBABRO CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)CC1 ZINC000020803022 558416282 /nfs/dbraw/zinc/41/62/82/558416282.db2.gz IIUAQXJGHCMKJH-SFHVURJKSA-N 1 0 417.510 -0.012 40 0 HBABRO CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)CC1 ZINC000020803025 558416261 /nfs/dbraw/zinc/41/62/61/558416261.db2.gz IIUAQXJGHCMKJH-GOSISDBHSA-N 1 0 417.510 -0.012 40 0 HBABRO CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2OC)CC1 ZINC000022609616 558501367 /nfs/dbraw/zinc/50/13/67/558501367.db2.gz CEKPPVPKFCKORV-KRWDZBQOSA-N 1 0 417.510 -0.012 40 0 HBABRO CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2OC)CC1 ZINC000022609620 558501399 /nfs/dbraw/zinc/50/13/99/558501399.db2.gz CEKPPVPKFCKORV-QGZVFWFLSA-N 1 0 417.510 -0.012 40 0 HBABRO CN1CCC([N@@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCOCC2)N3C)CC1 ZINC000022923279 291164920 /nfs/dbraw/zinc/16/49/20/291164920.db2.gz SATKHVNCMMZPHT-NSHGMRRFSA-N 1 0 407.559 -0.407 40 0 biogenic,in-vitro HBABRO CN1[C@@H]2CCN(Cc3csnn3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1 ZINC000022923338 291164989 /nfs/dbraw/zinc/16/49/89/291164989.db2.gz UCHZASFRHBBQOQ-UXLLHSPISA-N 1 0 408.528 -0.450 40 0 biogenic,in-vitro HBABRO CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CC[N@@H+]3C3CCOCC3)N2C)CC1 ZINC000022923476 291165000 /nfs/dbraw/zinc/16/50/00/291165000.db2.gz CUFLNSWYHPEVIQ-NSHGMRRFSA-N 1 0 407.559 -0.407 40 0 biogenic,in-vitro HBABRO CN1[C@@H]2CCN(Cc3csnn3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CC[C@@H](O)C1 ZINC000022923791 291165017 /nfs/dbraw/zinc/16/50/17/291165017.db2.gz GVBZWSQOSOUNIE-HWMZRRJGSA-N 1 0 408.528 -0.715 40 0 biogenic,in-vitro HBABRO C[NH+]1CCN(CCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1 ZINC000022934618 558525828 /nfs/dbraw/zinc/52/58/28/558525828.db2.gz ICZYVZYFYSVJIO-UHFFFAOYSA-N 1 0 412.512 -0.065 40 0 HBABRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000026665347 568495557 /nfs/dbraw/zinc/49/55/57/568495557.db2.gz NTUPOKHATNSWCY-HRCADAONSA-N 1 0 418.498 -0.620 40 0 HBABRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000026665352 568828408 /nfs/dbraw/zinc/82/84/08/568828408.db2.gz NTUPOKHATNSWCY-JYJNAYRXSA-N 1 0 418.498 -0.620 40 0 HBABRO CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000031357046 568924910 /nfs/dbraw/zinc/92/49/10/568924910.db2.gz OJMMVQQUTAEWLP-FIAFCULTSA-N 1 0 406.545 -0.857 40 0 HBABRO CO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1C[NH2+]N(O)C[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000033734410 558771009 /nfs/dbraw/zinc/77/10/09/558771009.db2.gz CFWKTWDIDNZLHF-UGEFSROMSA-N 1 0 420.459 -0.035 40 0 HBABRO CO[C@@H]1[C@H](C[NH2+]N(O)C[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OC)O[C@@H]2OC(C)(C)O[C@H]21 ZINC000033734411 558770979 /nfs/dbraw/zinc/77/09/79/558770979.db2.gz CFWKTWDIDNZLHF-YIMUTNRMSA-N 1 0 420.459 -0.035 40 0 HBABRO CO[C@H]1[C@@H](CN(O)[NH2+]C[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)O[C@H]2OC(C)(C)O[C@@H]21 ZINC000033734412 558771285 /nfs/dbraw/zinc/77/12/85/558771285.db2.gz CFWKTWDIDNZLHF-LNHPHZMLSA-N 1 0 420.459 -0.035 40 0 HBABRO CO[C@H]1[C@@H](CN(O)[NH2+]C[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2OC)O[C@H]2OC(C)(C)O[C@@H]21 ZINC000033734413 558771353 /nfs/dbraw/zinc/77/13/53/558771353.db2.gz CFWKTWDIDNZLHF-JJZOZOEJSA-N 1 0 420.459 -0.035 40 0 HBABRO COc1ccc(S(=O)(=O)NC2=NCN(CCC[NH+]3CCN(C)CC3)CN2)cc1 ZINC000040387170 525054274 /nfs/dbraw/zinc/05/42/74/525054274.db2.gz BQKWGSLCLHQENN-UHFFFAOYSA-N 1 0 410.544 -0.213 40 0 HBABRO CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[N@H+](C)C1 ZINC000044830559 520879219 /nfs/dbraw/zinc/87/92/19/520879219.db2.gz OJMMVQQUTAEWLP-MVFRDJNCSA-N 1 0 406.545 -0.857 40 0 in-vitro HBABRO CS(=O)(=O)c1ccc(C[NH2+][C@@H]2CO[C@H](CNC(=O)N3CCOCC3)[C@H]2O)cc1 ZINC000077265033 291167075 /nfs/dbraw/zinc/16/70/75/291167075.db2.gz NDQYRFMBBDVIHQ-ZACQAIPSSA-N 1 0 413.496 -0.650 40 0 biogenic,in-vitro HBABRO COCC[N@@H+]1C[C@@H]2C(=O)N(C)C3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)[C@@H]2C1 ZINC000096143544 559095991 /nfs/dbraw/zinc/09/59/91/559095991.db2.gz DHPNTMMHYIQYCV-LSDHHAIUSA-N 1 0 411.528 -0.390 40 0 HBABRO CNC(=O)CN1Cc2c(C(=O)NCC[NH+](C)C)ncn2-c2ccccc2S1(=O)=O ZINC000096147473 559098518 /nfs/dbraw/zinc/09/85/18/559098518.db2.gz UJMGPAMMFOIVTI-UHFFFAOYSA-N 1 0 420.495 -0.586 40 0 HBABRO C[NH+](C)CCNC(=O)[C@@H]1Cn2ccnc2C2(CCN(S(=O)(=O)C3CC3)CC2)O1 ZINC000096263270 559106938 /nfs/dbraw/zinc/10/69/38/559106938.db2.gz ZMXYLQGEGOCLGQ-HNNXBMFYSA-N 1 0 411.528 -0.257 40 0 HBABRO C[NH+](C)CCNC(=O)[C@H]1Cn2ccnc2C2(CCN(S(=O)(=O)C3CC3)CC2)O1 ZINC000096263271 559107126 /nfs/dbraw/zinc/10/71/26/559107126.db2.gz ZMXYLQGEGOCLGQ-OAHLLOKOSA-N 1 0 411.528 -0.257 40 0 HBABRO CC(=O)O[C@H]1O[C@@H](CSC(N)=[NH2+])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000104206487 559158972 /nfs/dbraw/zinc/15/89/72/559158972.db2.gz WKWHOPAWUAAFRH-MRTXSQPYSA-N 1 0 406.413 -0.304 40 0 HBABRO CC(=O)O[C@H]1O[C@@H](CSC(N)=[NH2+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000104206495 559158991 /nfs/dbraw/zinc/15/89/91/559158991.db2.gz WKWHOPAWUAAFRH-QNSTZXKLSA-N 1 0 406.413 -0.304 40 0 HBABRO CCC[N@@H+]1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1 ZINC000108318254 1069640324 /nfs/dbraw/zinc/64/03/24/1069640324.db2.gz UFKIQNBHEGCEFO-GGXPGOJBSA-N 1 0 414.524 -0.068 40 0 HBABRO O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCCC3)C2)C1=O ZINC000225393604 291169288 /nfs/dbraw/zinc/16/92/88/291169288.db2.gz XFEISTDEKZRFKO-SJORKVTESA-N 1 0 404.511 -0.200 40 0 biogenic,in-vitro HBABRO CC(C)CC[NH+]1CC2(C1)C(=O)N(CCCN1CCCC1=O)C(=O)[C@@H]1C[C@@H](O)CN12 ZINC000225394176 291163655 /nfs/dbraw/zinc/16/36/55/291163655.db2.gz OJLJETIRZHYKCS-SJORKVTESA-N 1 0 406.527 -0.097 40 0 biogenic,in-vitro HBABRO CC(=O)N1CCC([NH2+]C[C@H]2O[C@@H]3C[C@@H](CC(=O)N4CCOCC4)O[C@@H]3[C@@H]2O)CC1 ZINC000225512302 291162026 /nfs/dbraw/zinc/16/20/26/291162026.db2.gz MYJBFICXQNSXOF-PNDFQMOFSA-N 1 0 411.499 -0.878 40 0 biogenic,in-vitro HBABRO COc1ncccc1C[NH2+]C[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O ZINC000225513922 291167086 /nfs/dbraw/zinc/16/70/86/291167086.db2.gz WNQVBLXOVVELHH-SGFSRKTBSA-N 1 0 407.467 -0.286 40 0 biogenic,in-vitro HBABRO Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](C[NH2+]C4CCN(C)CC4)[C@@H](O)[C@H]3O2)cn1 ZINC000225517327 291165065 /nfs/dbraw/zinc/16/50/65/291165065.db2.gz VVONWXMYFJIBSV-PNDFQMOFSA-N 1 0 407.515 -0.604 40 0 biogenic,in-vitro HBABRO Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCN(C)CC3)[C@@H](O)[C@H]2O1 ZINC000225520421 291164977 /nfs/dbraw/zinc/16/49/77/291164977.db2.gz MHMJCLVIRSJWAD-AFJOWOCMSA-N 1 0 407.515 -0.604 40 0 biogenic,in-vitro HBABRO COCC(=O)NC[C@]1(O)CC[N@H+](Cc2ccc(OCCOCCO)cc2)C[C@H]1O ZINC000257215431 559282691 /nfs/dbraw/zinc/28/26/91/559282691.db2.gz CQBUJZZOUGYWNM-UYAOXDASSA-N 1 0 412.483 -0.865 40 0 HBABRO CC(=O)N1CCC2(CC1)CCCC[C@H]1C[N@H+](CC(N)=O)CC[C@H]1NC(=O)CNC2=O ZINC000257217603 568781281 /nfs/dbraw/zinc/78/12/81/568781281.db2.gz CZRUEEDDFRZRGO-DLBZAZTESA-N 1 0 421.542 -0.403 40 0 HBABRO CN(C(=O)c1ccc(C[NH3+])cc1)[C@H]1CC[C@@](O)(Cn2ccc(=O)[nH]c2=O)[C@H](O)C1 ZINC000257223420 568783017 /nfs/dbraw/zinc/78/30/17/568783017.db2.gz DXHJXKJEZFHDNX-RZQQEMMASA-N 1 0 402.451 -0.176 40 0 HBABRO CN(C(=O)CCCC[NH3+])[C@H]1CC[C@@](O)(Cn2cnc3c2nc(N)nc3N)[C@H](O)C1 ZINC000257226151 568783694 /nfs/dbraw/zinc/78/36/94/568783694.db2.gz FJIQQKIVNUYHNB-VNBZBWLYSA-N 1 0 406.491 -0.777 40 0 HBABRO CC(C)(CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)C[NH+]1CCCC1 ZINC000257233856 568785904 /nfs/dbraw/zinc/78/59/04/568785904.db2.gz GRAPFAWOTWVXNM-MOROJQBDSA-N 1 0 419.486 -0.734 40 0 HBABRO O=C(COc1ccc(C[N@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1)N1CCOCC1 ZINC000257235210 559284037 /nfs/dbraw/zinc/28/40/37/559284037.db2.gz GWWXUQMXNVTXIE-PMACEKPBSA-N 1 0 405.495 -0.199 40 0 HBABRO C[C@]1(O)COC2(CCN(C(=O)CCC[NH3+])CC2)C[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257240051 568787502 /nfs/dbraw/zinc/78/75/02/568787502.db2.gz HRWAMTVRCILHLD-SGTLLEGYSA-N 1 0 418.502 -0.197 40 0 HBABRO COCC(=O)NC[C@]1(O)C[N@H+](Cc2ccc(OCC(=O)N3CCCC3)cc2)C[C@H]1O ZINC000257243236 559284229 /nfs/dbraw/zinc/28/42/29/559284229.db2.gz IFZLUKFEUWCVDV-NQIIRXRSSA-N 1 0 421.494 -0.642 40 0 HBABRO CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CC[C@@H](CN(C(=O)C[NH+]1CCC(C(N)=O)CC1)C2)[C@H]3O ZINC000257245844 568789069 /nfs/dbraw/zinc/78/90/69/568789069.db2.gz IRHLOJORDLBASB-NUSWNUBNSA-N 1 0 406.527 -0.208 40 0 HBABRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCC[NH+]2CCCC2)[C@@H](O)[C@H]1O ZINC000257250436 568790560 /nfs/dbraw/zinc/79/05/60/568790560.db2.gz JMNRGOYZLMWBLZ-MOROJQBDSA-N 1 0 405.459 -0.980 40 0 HBABRO [NH3+]CCOc1ccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1 ZINC000257251904 568790951 /nfs/dbraw/zinc/79/09/51/568790951.db2.gz JSUMWSYVFQPFTK-MUIFIZLQSA-N 1 0 404.423 -0.858 40 0 HBABRO CN(C)S(=O)(=O)NCC(=O)N1CCC[C@@](O)(C[NH+]2CCC(F)(F)CC2)CC1 ZINC000257254219 568791595 /nfs/dbraw/zinc/79/15/95/568791595.db2.gz KCFUGOUZKAUFQU-HNNXBMFYSA-N 1 0 412.503 -0.143 40 0 HBABRO CN(C)S(=O)(=O)NCC(=O)N1CCC[C@](O)(C[NH+]2CCC(F)(F)CC2)CC1 ZINC000257254220 568791472 /nfs/dbraw/zinc/79/14/72/568791472.db2.gz KCFUGOUZKAUFQU-OAHLLOKOSA-N 1 0 412.503 -0.143 40 0 HBABRO CC(=O)N1C[C@H](O)C[C@@H]([NH2+]Cc2ccc(OCC(=O)N3CCOCC3)cc2)[C@H](O)C1 ZINC000257256237 559284756 /nfs/dbraw/zinc/28/47/56/559284756.db2.gz KKOWOBSMKBTITJ-MISYRCLQSA-N 1 0 421.494 -0.644 40 0 HBABRO CNC(=O)C1=C(C)O[C@]2(C1)COCCN(C(=O)CC[NH+]1CCC(C(N)=O)CC1)C2 ZINC000257259319 568792719 /nfs/dbraw/zinc/79/27/19/568792719.db2.gz KXUKAZLTGFMWCU-FQEVSTJZSA-N 1 0 408.499 -0.388 40 0 HBABRO CNC(=O)C1=C(C)O[C@@]2(C1)COCCN(C(=O)CC[NH+]1CCC(C(N)=O)CC1)C2 ZINC000257259320 568792680 /nfs/dbraw/zinc/79/26/80/568792680.db2.gz KXUKAZLTGFMWCU-HXUWFJFHSA-N 1 0 408.499 -0.388 40 0 HBABRO COCC(=O)NC[C@]1(O)C[N@H+](Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O ZINC000257261060 559284734 /nfs/dbraw/zinc/28/47/34/559284734.db2.gz LFNWEHGKNYPJHW-QUCCMNQESA-N 1 0 404.467 -0.368 40 0 HBABRO C[C@]1(O)CC2(CCN(C(=O)CC[NH3+])CC2)OC[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257265051 568794286 /nfs/dbraw/zinc/79/42/86/568794286.db2.gz LXCJARLOJYKFBN-GTNSWQLSSA-N 1 0 404.475 -0.587 40 0 HBABRO Nc1ncnc2c1ncn2[C@@H]1C[C@H](NC(=O)c2ccc(OCC[NH3+])cc2)[C@H](O)[C@@H]1O ZINC000257266754 568794541 /nfs/dbraw/zinc/79/45/41/568794541.db2.gz MEJDYCHLAOWFAF-LQKXBSAESA-N 1 0 413.438 -0.789 40 0 HBABRO Cc1cn([C@H]2CN(C(=O)c3ccc(C[NH3+])cc3)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O ZINC000257268465 568795142 /nfs/dbraw/zinc/79/51/42/568795142.db2.gz MLTXWCZYTKYZQQ-GUXCAODWSA-N 1 0 402.451 -0.085 40 0 HBABRO CC(=O)NC1CC[NH+](C[C@]2(O)CCCN(C(=O)Cn3cccnc3=O)CC2)CC1 ZINC000257275326 568797249 /nfs/dbraw/zinc/79/72/49/568797249.db2.gz NOWGPAMHKOTBKD-FQEVSTJZSA-N 1 0 405.499 -0.413 40 0 HBABRO CC(=O)NC1CC[NH+](C[C@@]2(O)CCCN(C(=O)Cn3cccnc3=O)CC2)CC1 ZINC000257275327 568797145 /nfs/dbraw/zinc/79/71/45/568797145.db2.gz NOWGPAMHKOTBKD-HXUWFJFHSA-N 1 0 405.499 -0.413 40 0 HBABRO CN1CC[NH+](C[C@]2(O)CCCN(C(=O)CCN3C(=O)NC(C)(C)C3=O)CC2)CC1 ZINC000257276298 568797393 /nfs/dbraw/zinc/79/73/93/568797393.db2.gz NTDJOMHXDAOUOA-FQEVSTJZSA-N 1 0 409.531 -0.302 40 0 HBABRO CN1CC[NH+](C[C@@]2(O)CCCN(C(=O)CCN3C(=O)NC(C)(C)C3=O)CC2)CC1 ZINC000257276299 568797272 /nfs/dbraw/zinc/79/72/72/568797272.db2.gz NTDJOMHXDAOUOA-HXUWFJFHSA-N 1 0 409.531 -0.302 40 0 HBABRO CC(=O)NC1CC[NH+](C[C@@]2(O)CCCN(S(=O)(=O)c3cn(C)cn3)CC2)CC1 ZINC000257288020 568800805 /nfs/dbraw/zinc/80/08/05/568800805.db2.gz PSLSUGKJDANQAS-GOSISDBHSA-N 1 0 413.544 -0.074 40 0 HBABRO CC(=O)NC1CC[NH+](C[C@]2(O)CCCN(S(=O)(=O)c3cn(C)cn3)CC2)CC1 ZINC000257288021 568800793 /nfs/dbraw/zinc/80/07/93/568800793.db2.gz PSLSUGKJDANQAS-SFHVURJKSA-N 1 0 413.544 -0.074 40 0 HBABRO Nc1nc2c(ncn2[C@H]2CN(C(=O)c3cccc(OCCC[NH3+])c3)C[C@@H]2O)c(N)n1 ZINC000257292314 568802259 /nfs/dbraw/zinc/80/22/59/568802259.db2.gz QKXTWDQJTALDLX-KBPBESRZSA-N 1 0 412.454 -0.224 40 0 HBABRO O=C(NC[C@]1(O)CC[N@@H+](Cc2ccc(OCCCO)cc2)C[C@H]1O)c1cnc[nH]1 ZINC000257306790 559286203 /nfs/dbraw/zinc/28/62/03/559286203.db2.gz SVXDBZSHMKUQHG-UYAOXDASSA-N 1 0 404.467 -0.101 40 0 HBABRO CC(=O)NC[C@]1(O)CC[N@H+](Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000257314815 559282842 /nfs/dbraw/zinc/28/28/42/559282842.db2.gz UYORGHFHCJEICJ-TZIWHRDSSA-N 1 0 421.494 -0.642 40 0 HBABRO CN([C@H]1CC2(CC[NH+](Cc3c[nH]c(=O)[nH]c3=O)CC2)OC[C@]1(C)O)S(C)(=O)=O ZINC000257315163 568808759 /nfs/dbraw/zinc/80/87/59/568808759.db2.gz VAESGZOHKYYJFD-BBRMVZONSA-N 1 0 416.500 -0.346 40 0 HBABRO CC(=O)N1CCN([C@H]2C[N@H+](Cc3ccc(OCCOCCO)cc3)C[C@@H]2O)CC1 ZINC000257316727 559283024 /nfs/dbraw/zinc/28/30/24/559283024.db2.gz VGSDPDIPFXHVSF-SFTDATJTSA-N 1 0 407.511 -0.217 40 0 HBABRO Cn1c(=O)c2ccc([C@@H]3CN(C(=O)C4CC[NH+](C)CC4)CCO3)nc2n(C)c1=O ZINC000257318256 568809892 /nfs/dbraw/zinc/80/98/92/568809892.db2.gz VNCXHNOIQSURQZ-INIZCTEOSA-N 1 0 401.467 -0.126 40 0 HBABRO Cn1c(=O)c2ccc([C@H]3CN(C(=O)C4CC[NH+](C)CC4)CCO3)nc2n(C)c1=O ZINC000257318257 568809793 /nfs/dbraw/zinc/80/97/93/568809793.db2.gz VNCXHNOIQSURQZ-MRXNPFEDSA-N 1 0 401.467 -0.126 40 0 HBABRO CC(=O)N1CCC[C@H]2NC(=O)CNC(=O)C3(CC[NH+](CC(N)=O)CC3)C/C=C/C[C@H]21 ZINC000257329666 568813020 /nfs/dbraw/zinc/81/30/20/568813020.db2.gz XKYABWOKMXSKOL-MLMMWPPISA-N 1 0 419.526 -0.484 40 0 HBABRO CN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](O)[C@](O)(C[NH+]2CCC(C(N)=O)CC2)[C@@H](O)C1 ZINC000257333558 568814259 /nfs/dbraw/zinc/81/42/59/568814259.db2.gz YCBKBQWWECNJFL-LMYXDKKISA-N 1 0 401.504 -0.334 40 0 HBABRO [NH3+]CCCOc1ccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1 ZINC000257338813 568815640 /nfs/dbraw/zinc/81/56/40/568815640.db2.gz YZAZMCXNQVAGOK-AHCXZYCDSA-N 1 0 418.450 -0.468 40 0 HBABRO [NH3+]CCCOc1ccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1 ZINC000257338814 568815561 /nfs/dbraw/zinc/81/55/61/568815561.db2.gz YZAZMCXNQVAGOK-JOCBIADPSA-N 1 0 418.450 -0.468 40 0 HBABRO Nc1nc2c(ncn2[C@H]2CN(C(=O)c3ccc(OCCC[NH3+])cc3)C[C@@H]2O)c(N)n1 ZINC000257339216 568815797 /nfs/dbraw/zinc/81/57/97/568815797.db2.gz ZASUZSOYSYXVIY-KBPBESRZSA-N 1 0 412.454 -0.224 40 0 HBABRO CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[N@H+](C)C1 ZINC000263583628 569284202 /nfs/dbraw/zinc/28/42/02/569284202.db2.gz OJMMVQQUTAEWLP-BGOXWTGISA-N 1 0 406.545 -0.857 40 0 HBABRO CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[N@H+](C)C1 ZINC000263583629 559165300 /nfs/dbraw/zinc/16/53/00/559165300.db2.gz OJMMVQQUTAEWLP-VTVYESSJSA-N 1 0 406.545 -0.857 40 0 HBABRO CC(=O)N1CCN(C[C@@H]2OC[C@H]([NH2+]Cc3ccc(S(C)(=O)=O)cc3)[C@H]2O)CC1 ZINC000514288620 560034785 /nfs/dbraw/zinc/03/47/85/560034785.db2.gz JFTIYBCNWKTBGW-GBESFXJTSA-N 1 0 411.524 -0.528 40 0 biogenic,in-vitro HBABRO [NH3+]CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Br)cc1 ZINC000575423200 569026297 /nfs/dbraw/zinc/02/62/97/569026297.db2.gz OQULTRVOYOEHBX-NEPJUHHUSA-N 1 0 413.315 -0.444 40 0 HBABRO [NH3+]CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Br)cc1 ZINC000575423210 569026323 /nfs/dbraw/zinc/02/63/23/569026323.db2.gz OQULTRVOYOEHBX-NWDGAFQWSA-N 1 0 413.315 -0.444 40 0 HBABRO [NH3+]CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Br)cc1 ZINC000575423211 569026318 /nfs/dbraw/zinc/02/63/18/569026318.db2.gz OQULTRVOYOEHBX-RYUDHWBXSA-N 1 0 413.315 -0.444 40 0 HBABRO [NH3+]CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Br)cc1 ZINC000575423213 569026348 /nfs/dbraw/zinc/02/63/48/569026348.db2.gz OQULTRVOYOEHBX-VXGBXAGGSA-N 1 0 413.315 -0.444 40 0 HBABRO COc1ccc(NC(C)=O)cc1S(=O)(=O)NCC[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000575423561 569026470 /nfs/dbraw/zinc/02/64/70/569026470.db2.gz GLKJISHGFLKVMV-CYBMUJFWSA-N 1 0 405.498 -0.291 40 0 HBABRO COc1ccc(NC(C)=O)cc1S(=O)(=O)NCC[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000575423562 569026414 /nfs/dbraw/zinc/02/64/14/569026414.db2.gz GLKJISHGFLKVMV-ZDUSSCGKSA-N 1 0 405.498 -0.291 40 0 HBABRO CC(=O)NCc1ccc(S(=O)(=O)NCC[NH2+][C@@]2(C)CCS(=O)(=O)C2)cc1 ZINC000575425042 569026798 /nfs/dbraw/zinc/02/67/98/569026798.db2.gz XJJJVHLRULNQMS-INIZCTEOSA-N 1 0 403.526 -0.232 40 0 HBABRO CC(=O)NCc1ccc(S(=O)(=O)NCC[NH2+][C@]2(C)CCS(=O)(=O)C2)cc1 ZINC000575425043 569026777 /nfs/dbraw/zinc/02/67/77/569026777.db2.gz XJJJVHLRULNQMS-MRXNPFEDSA-N 1 0 403.526 -0.232 40 0 HBABRO CC(=O)NCc1ccc(S(=O)(=O)N(CC[NH3+])[C@@]2(C)CCS(=O)(=O)C2)cc1 ZINC000575425376 569026840 /nfs/dbraw/zinc/02/68/40/569026840.db2.gz YURKLFDEIMQFNL-INIZCTEOSA-N 1 0 403.526 -0.151 40 0 HBABRO CC(=O)NCc1ccc(S(=O)(=O)N(CC[NH3+])[C@]2(C)CCS(=O)(=O)C2)cc1 ZINC000575425377 569026872 /nfs/dbraw/zinc/02/68/72/569026872.db2.gz YURKLFDEIMQFNL-MRXNPFEDSA-N 1 0 403.526 -0.151 40 0 HBABRO COc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O ZINC000575426620 569027192 /nfs/dbraw/zinc/02/71/92/569027192.db2.gz WZUQWFGIPZPORH-GFCCVEGCSA-N 1 0 405.498 -0.291 40 0 HBABRO COc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CCS(=O)(=O)C2)cc1NC(C)=O ZINC000575426621 569027231 /nfs/dbraw/zinc/02/72/31/569027231.db2.gz WZUQWFGIPZPORH-LBPRGKRZSA-N 1 0 405.498 -0.291 40 0 HBABRO CN1CCN([C@@H]2C[N@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@@H]2O)CC1 ZINC000585269671 559116023 /nfs/dbraw/zinc/11/60/23/559116023.db2.gz HTJOSARKLWNISP-RTWAWAEBSA-N 1 0 418.538 -0.283 40 0 HBABRO CN1CCN([C@H]2C[N@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@@H]2O)CC1 ZINC000585269676 559115911 /nfs/dbraw/zinc/11/59/11/559115911.db2.gz HTJOSARKLWNISP-SFTDATJTSA-N 1 0 418.538 -0.283 40 0 HBABRO COCC(=O)NC[C@]1(O)C[N@H+](Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O ZINC000585271777 559117921 /nfs/dbraw/zinc/11/79/21/559117921.db2.gz HLOFCRSWIZAMMP-CTNGQTDRSA-N 1 0 423.510 -0.932 40 0 HBABRO CC(=O)N1C[C@H](O)C[C@@H]([NH2+]Cc2ccc(OCCN3CCOCC3)cc2)[C@H](O)C1 ZINC000585271807 559117794 /nfs/dbraw/zinc/11/77/94/559117794.db2.gz HVAKWGDTMRHWPV-HMXCVIKNSA-N 1 0 407.511 -0.170 40 0 HBABRO CC(C)([NH3+])C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2 ZINC000585284709 571310733 /nfs/dbraw/zinc/31/07/33/571310733.db2.gz HCDXUDGIGDUSNC-ADLMAVQZSA-N 1 0 418.502 -0.198 40 0 HBABRO C[C@@]1(O)CC2(CCN(C(=O)CCC[NH3+])CC2)OC[C@H]1n1cnc2c1nc(N)nc2N ZINC000585285385 571310841 /nfs/dbraw/zinc/31/08/41/571310841.db2.gz JJVJXFNUCQTRQE-KZULUSFZSA-N 1 0 418.502 -0.197 40 0 HBABRO C[C@@]1(O)CC2(CCN(C(=O)CC[NH3+])CC2)OC[C@H]1n1cnc2c1nc(N)nc2N ZINC000585285677 571310908 /nfs/dbraw/zinc/31/09/08/571310908.db2.gz LXCJARLOJYKFBN-PIGZYNQJSA-N 1 0 404.475 -0.587 40 0 HBABRO C[NH+](C)CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2 ZINC000585286494 571310736 /nfs/dbraw/zinc/31/07/36/571310736.db2.gz SABGTMVYEWWXGF-KZULUSFZSA-N 1 0 418.502 -0.374 40 0 HBABRO O=C(C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCCCC3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 ZINC000604381743 568489286 /nfs/dbraw/zinc/48/92/86/568489286.db2.gz MKLLLALBVRBLCY-SGFSRKTBSA-N 1 0 416.540 -0.158 40 0 biogenic,in-vitro HBABRO O=C(C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCCC3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 ZINC000604381801 568489334 /nfs/dbraw/zinc/48/93/34/568489334.db2.gz PCXFUPKUJKEIKF-GRLWTPEZSA-N 1 0 402.513 -0.549 40 0 biogenic,in-vitro HBABRO