smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+](CCO)CCn1c([C@@H](O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001697317 557281454 /nfs/dbraw/zinc/28/14/54/557281454.db2.gz XVAQZSGFIJGTAW-INIZCTEOSA-N 1 1 401.467 -0.170 40 0 HBABMO 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 557531709 /nfs/dbraw/zinc/53/17/09/557531709.db2.gz OJMMVQQUTAEWLP-HZUSHKNOSA-N 1 1 406.545 -0.857 40 0 investigational HBABMO 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 558426435 /nfs/dbraw/zinc/42/64/35/558426435.db2.gz OJMMVQQUTAEWLP-KAOJJYRYSA-N 1 1 406.545 -0.857 40 0 HBABMO 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 560636361 /nfs/dbraw/zinc/63/63/61/560636361.db2.gz OJMMVQQUTAEWLP-UKGOLDLVSA-N 1 1 406.545 -0.857 40 0 HBABMO CC[N@@H+](CCO)CCn1c([C@H](O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005883701 557678927 /nfs/dbraw/zinc/67/89/27/557678927.db2.gz XVAQZSGFIJGTAW-MRXNPFEDSA-N 1 1 401.467 -0.170 40 0 HBABMO NC(=O)C1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc4c(c3)OCO4)[C@@H]2O)CC1 ZINC000012529669 291168456 /nfs/dbraw/zinc/16/84/56/291168456.db2.gz BHGAIEVMNXRZBY-YFYQMDMQSA-N 1 1 405.451 -0.445 40 0 biogenic,in-vitro HBABMO COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCCC3)[N@@H+]2C1 ZINC000015708545 291166181 /nfs/dbraw/zinc/16/61/81/291166181.db2.gz HAQZSBYWZADTTQ-XHSDSOJGSA-N 1 1 411.572 -0.169 40 0 biogenic,in-vitro HBABMO COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCCC3)[N@H+]2C1 ZINC000015708545 291166180 /nfs/dbraw/zinc/16/61/80/291166180.db2.gz HAQZSBYWZADTTQ-XHSDSOJGSA-N 1 1 411.572 -0.169 40 0 biogenic,in-vitro HBABMO C[NH+]1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4ccccc4)CN32)CC1 ZINC000015708582 291165039 /nfs/dbraw/zinc/16/50/39/291165039.db2.gz PAZXVIBXNKYFJQ-OTWHNJEPSA-N 1 1 413.522 -0.088 40 0 biogenic,in-vitro HBABMO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccc(F)cc1 ZINC000019714047 558973943 /nfs/dbraw/zinc/97/39/43/558973943.db2.gz LZJXBEPWRKHCBT-UHFFFAOYSA-N 1 1 414.503 -0.021 40 0 HBABMO C[N@H+](CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccc(F)cc1 ZINC000019714047 558973940 /nfs/dbraw/zinc/97/39/40/558973940.db2.gz LZJXBEPWRKHCBT-UHFFFAOYSA-N 1 1 414.503 -0.021 40 0 HBABMO COc1ccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H]([NH+]3CCC(C(N)=O)CC3)[C@H]2O)cc1 ZINC000020463915 560092829 /nfs/dbraw/zinc/09/28/29/560092829.db2.gz WNDOXJMQWLDCAJ-ZQOJQMTGSA-N 1 1 420.466 -0.133 40 0 biogenic,in-vitro HBABMO NC(=O)C1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3ccc(F)cc3)[C@@H]2O)CC1 ZINC000020463924 560092832 /nfs/dbraw/zinc/09/28/32/560092832.db2.gz TUFRPFKUVNBEBK-MAPUTHEBSA-N 1 1 408.430 -0.002 40 0 biogenic,in-vitro HBABMO COc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H]([NH+]3CCC(C(N)=O)CC3)[C@H]2O)c1 ZINC000020463932 560092843 /nfs/dbraw/zinc/09/28/43/560092843.db2.gz HYDUJIMSLBBKMD-ZQOJQMTGSA-N 1 1 420.466 -0.133 40 0 biogenic,in-vitro HBABMO CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ncc[nH]3)[N@H+]2C)CC1 ZINC000020464575 575367062 /nfs/dbraw/zinc/36/70/62/575367062.db2.gz AMBNWCXSJRHRBD-FCEWJHQRSA-N 1 1 403.531 -0.663 40 0 biogenic,in-vitro HBABMO O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1)N1CCOCC1 ZINC000020464796 575367024 /nfs/dbraw/zinc/36/70/24/575367024.db2.gz NTELXHWRPNJQGY-FUMNGEBKSA-N 1 1 420.510 -0.660 40 0 biogenic,in-vitro HBABMO C[NH+]1CCN([C@H]2[C@@H](CNC(=O)c3ccc(F)c(Cl)c3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465125 575367382 /nfs/dbraw/zinc/36/73/82/575367382.db2.gz LVJABNVXWIOAOP-LTIDMASMSA-N 1 1 401.866 -0.055 40 0 biogenic,in-vitro HBABMO C[NH+]1CCN([C@H]2[C@@H](CNS(=O)(=O)c3ccc(Cl)cc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465149 575367401 /nfs/dbraw/zinc/36/74/01/575367401.db2.gz SWYSSYXAAPUDJA-LTIDMASMSA-N 1 1 419.931 -0.645 40 0 biogenic,in-vitro HBABMO COc1cc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CC[NH+](C)CC2)cc(OC)c1 ZINC000020465177 575367412 /nfs/dbraw/zinc/36/74/12/575367412.db2.gz NYCGIKKRPHHLTD-YDZRNGNQSA-N 1 1 424.498 -0.438 40 0 biogenic,in-vitro HBABMO COC[C@H]1CCC[N@H+]1[C@H]1[C@@H](CNS(=O)(=O)c2cccs2)O[C@@H](CO)[C@H]1O ZINC000020465295 575367900 /nfs/dbraw/zinc/36/79/00/575367900.db2.gz CIQPIKLBSWMGJH-XYTFPVCRSA-N 1 1 406.526 -0.374 40 0 biogenic,in-vitro HBABMO COC[C@H]1CCC[N@@H+]1[C@H]1[C@@H](CNS(=O)(=O)c2cccs2)O[C@@H](CO)[C@H]1O ZINC000020465295 575367897 /nfs/dbraw/zinc/36/78/97/575367897.db2.gz CIQPIKLBSWMGJH-XYTFPVCRSA-N 1 1 406.526 -0.374 40 0 biogenic,in-vitro HBABMO COC[C@H]1CCC[N@H+]1[C@H]1[C@@H](CNS(=O)(=O)c2ccccc2)O[C@@H](CO)[C@H]1O ZINC000020465297 575368019 /nfs/dbraw/zinc/36/80/19/575368019.db2.gz SUUZLIKQWMCFEM-FWEDZOCSSA-N 1 1 400.497 -0.435 40 0 biogenic,in-vitro HBABMO COC[C@H]1CCC[N@@H+]1[C@H]1[C@@H](CNS(=O)(=O)c2ccccc2)O[C@@H](CO)[C@H]1O ZINC000020465297 575368016 /nfs/dbraw/zinc/36/80/16/575368016.db2.gz SUUZLIKQWMCFEM-FWEDZOCSSA-N 1 1 400.497 -0.435 40 0 biogenic,in-vitro HBABMO COC[C@H]1CCC[N@H+]1[C@H]1[C@@H](CNS(=O)(=O)c2ccc(C)cc2)O[C@@H](CO)[C@H]1O ZINC000020465305 575367856 /nfs/dbraw/zinc/36/78/56/575367856.db2.gz MFYVYCCNYCEVQI-GYFISPQKSA-N 1 1 414.524 -0.127 40 0 biogenic,in-vitro HBABMO COC[C@H]1CCC[N@@H+]1[C@H]1[C@@H](CNS(=O)(=O)c2ccc(C)cc2)O[C@@H](CO)[C@H]1O ZINC000020465305 575367855 /nfs/dbraw/zinc/36/78/55/575367855.db2.gz MFYVYCCNYCEVQI-GYFISPQKSA-N 1 1 414.524 -0.127 40 0 biogenic,in-vitro HBABMO S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN1CCOCC1 ZINC000020503811 291170533 /nfs/dbraw/zinc/17/05/33/291170533.db2.gz QZZSXGHBBNROIN-GBESFXJTSA-N 1 1 411.616 -0.175 40 0 biogenic,in-vitro HBABMO COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CC[NH+](C)CC1 ZINC000020556220 568456013 /nfs/dbraw/zinc/45/60/13/568456013.db2.gz NDHPRFBUABGOOP-INIZCTEOSA-N 1 1 403.483 -0.402 40 0 HBABMO COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CC[NH+](C)CC1 ZINC000020556222 568455992 /nfs/dbraw/zinc/45/59/92/568455992.db2.gz NDHPRFBUABGOOP-MRXNPFEDSA-N 1 1 403.483 -0.402 40 0 HBABMO CN1CCC([N@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCOCC2)N3C)CC1 ZINC000022923279 291164927 /nfs/dbraw/zinc/16/49/27/291164927.db2.gz SATKHVNCMMZPHT-NSHGMRRFSA-N 1 1 407.559 -0.407 40 0 biogenic,in-vitro HBABMO C[N@H+]1[C@@H]2CCN(Cc3csnn3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1 ZINC000022923338 291164997 /nfs/dbraw/zinc/16/49/97/291164997.db2.gz UCHZASFRHBBQOQ-UXLLHSPISA-N 1 1 408.528 -0.450 40 0 biogenic,in-vitro HBABMO C[N@@H+]1[C@@H]2CCN(Cc3csnn3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1 ZINC000022923338 291164994 /nfs/dbraw/zinc/16/49/94/291164994.db2.gz UCHZASFRHBBQOQ-UXLLHSPISA-N 1 1 408.528 -0.450 40 0 biogenic,in-vitro HBABMO CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CC[N@H+]3C3CCOCC3)N2C)CC1 ZINC000022923476 291165005 /nfs/dbraw/zinc/16/50/05/291165005.db2.gz CUFLNSWYHPEVIQ-NSHGMRRFSA-N 1 1 407.559 -0.407 40 0 biogenic,in-vitro HBABMO C[N@H+]1[C@@H]2CCN(Cc3csnn3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CC[C@@H](O)C1 ZINC000022923791 291165025 /nfs/dbraw/zinc/16/50/25/291165025.db2.gz GVBZWSQOSOUNIE-HWMZRRJGSA-N 1 1 408.528 -0.715 40 0 biogenic,in-vitro HBABMO C[N@@H+]1[C@@H]2CCN(Cc3csnn3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CC[C@@H](O)C1 ZINC000022923791 291165022 /nfs/dbraw/zinc/16/50/22/291165022.db2.gz GVBZWSQOSOUNIE-HWMZRRJGSA-N 1 1 408.528 -0.715 40 0 biogenic,in-vitro HBABMO CN1CC[NH+](CCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1 ZINC000022934618 558525831 /nfs/dbraw/zinc/52/58/31/558525831.db2.gz ICZYVZYFYSVJIO-UHFFFAOYSA-N 1 1 412.512 -0.065 40 0 HBABMO 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 568924912 /nfs/dbraw/zinc/92/49/12/568924912.db2.gz OJMMVQQUTAEWLP-FIAFCULTSA-N 1 1 406.545 -0.857 40 0 HBABMO O=C(CN1CC[NH+](CCO)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000032117924 526771809 /nfs/dbraw/zinc/77/18/09/526771809.db2.gz ITPZUHOWAYIIJD-UHFFFAOYSA-N 1 1 412.512 -0.744 40 0 HBABMO COc1ccc(S(=O)(=O)NC2=NCN(CCCN3CC[NH+](C)CC3)CN2)cc1 ZINC000040387170 525054286 /nfs/dbraw/zinc/05/42/86/525054286.db2.gz BQKWGSLCLHQENN-UHFFFAOYSA-N 1 1 410.544 -0.213 40 0 HBABMO 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 520879226 /nfs/dbraw/zinc/87/92/26/520879226.db2.gz OJMMVQQUTAEWLP-MVFRDJNCSA-N 1 1 406.545 -0.857 40 0 in-vitro HBABMO COCC[N@H+]1C[C@@H]2C(=O)N(C)C3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)[C@@H]2C1 ZINC000096143544 559095992 /nfs/dbraw/zinc/09/59/92/559095992.db2.gz DHPNTMMHYIQYCV-LSDHHAIUSA-N 1 1 411.528 -0.390 40 0 HBABMO Cn1c(=O)cc(NC(=O)C[N@@H+](C)Cc2ccccc2N2CCOCC2)n(C)c1=O ZINC000100780770 559140812 /nfs/dbraw/zinc/14/08/12/559140812.db2.gz PPWZJWMTFHHYAJ-UHFFFAOYSA-N 1 1 401.467 -0.009 40 0 HBABMO Cn1c(=O)cc(NC(=O)C[N@H+](C)Cc2ccccc2N2CCOCC2)n(C)c1=O ZINC000100780770 559140811 /nfs/dbraw/zinc/14/08/11/559140811.db2.gz PPWZJWMTFHHYAJ-UHFFFAOYSA-N 1 1 401.467 -0.009 40 0 HBABMO COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2CC(N)=O)c2cc(Cl)ccc2NC1=O ZINC000103517521 559156036 /nfs/dbraw/zinc/15/60/36/559156036.db2.gz GYFQSWKDJHXCSE-VFSPDHHESA-N 1 1 420.853 -0.028 40 0 HBABMO COCCCN1C(=O)[C@H]2[C@@H](CC(N)=O)[NH2+][C@]3(c4cc(Cl)ccc4NC3=O)[C@@H]2C1=O ZINC000103517524 559156149 /nfs/dbraw/zinc/15/61/49/559156149.db2.gz GYFQSWKDJHXCSE-CTYUOQFJSA-N 1 1 420.853 -0.028 40 0 HBABMO CCC[N@H+]1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1 ZINC000108318254 1069640336 /nfs/dbraw/zinc/64/03/36/1069640336.db2.gz UFKIQNBHEGCEFO-GGXPGOJBSA-N 1 1 414.524 -0.068 40 0 HBABMO COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCC(F)(F)CC3)C2)C1=O ZINC000225383495 291165413 /nfs/dbraw/zinc/16/54/13/291165413.db2.gz SGPDJEHBYLJZAJ-OLZOCXBDSA-N 1 1 401.410 -0.404 40 0 biogenic,in-vitro HBABMO CC(C)(C)C[NH+]1CC2(C1)C(=O)N(CCCN1CCCC1=O)C(=O)[C@@H]1C[C@@H](O)CN12 ZINC000225394365 291162456 /nfs/dbraw/zinc/16/24/56/291162456.db2.gz HGPXKHFFKKGXHG-CVEARBPZSA-N 1 1 406.527 -0.097 40 0 biogenic,in-vitro HBABMO O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCOCC3)C2)C1=O ZINC000225394556 291169281 /nfs/dbraw/zinc/16/92/81/291169281.db2.gz NMYAIFVVHGNCDO-SJORKVTESA-N 1 1 420.510 -0.964 40 0 biogenic,in-vitro HBABMO COCCOc1cc(C[N@H+]2CC[C@@](O)(CNC(=O)COC)[C@H](O)C2)ccc1OC ZINC000257206417 559282483 /nfs/dbraw/zinc/28/24/83/559282483.db2.gz BDHFZHQCEXXDDU-UYAOXDASSA-N 1 1 412.483 -0.219 40 0 HBABMO COCCOc1cc(C[N@@H+]2CC[C@@](O)(CNC(=O)COC)[C@H](O)C2)ccc1OC ZINC000257206417 559282482 /nfs/dbraw/zinc/28/24/82/559282482.db2.gz BDHFZHQCEXXDDU-UYAOXDASSA-N 1 1 412.483 -0.219 40 0 HBABMO O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CC[C@H](O)[C@@H]([NH+]2CCOCC2)CC1 ZINC000257210460 568779210 /nfs/dbraw/zinc/77/92/10/568779210.db2.gz BURXRAQPJHYHKR-HOTGVXAUSA-N 1 1 423.491 -0.485 40 0 HBABMO COCC(=O)NC[C@]1(O)CC[N@@H+](Cc2ccc(OCCOCCO)cc2)C[C@H]1O ZINC000257215431 559282694 /nfs/dbraw/zinc/28/26/94/559282694.db2.gz CQBUJZZOUGYWNM-UYAOXDASSA-N 1 1 412.483 -0.865 40 0 HBABMO CC(=O)N1CCC2(CC1)CCCC[C@H]1C[N@@H+](CC(N)=O)CC[C@H]1NC(=O)CNC2=O ZINC000257217603 568781282 /nfs/dbraw/zinc/78/12/82/568781282.db2.gz CZRUEEDDFRZRGO-DLBZAZTESA-N 1 1 421.542 -0.403 40 0 HBABMO O=C(COc1ccc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1)N1CCOCC1 ZINC000257235210 559284039 /nfs/dbraw/zinc/28/40/39/559284039.db2.gz GWWXUQMXNVTXIE-PMACEKPBSA-N 1 1 405.495 -0.199 40 0 HBABMO COCC(=O)NC[C@]1(O)C[N@@H+](Cc2ccc(OCC(=O)N3CCCC3)cc2)C[C@H]1O ZINC000257243236 559284232 /nfs/dbraw/zinc/28/42/32/559284232.db2.gz IFZLUKFEUWCVDV-NQIIRXRSSA-N 1 1 421.494 -0.642 40 0 HBABMO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257255206 568791621 /nfs/dbraw/zinc/79/16/21/568791621.db2.gz KGNUHWJWWKPYIM-BFYDXBDKSA-N 1 1 408.499 -0.029 40 0 HBABMO COCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000257256493 559284730 /nfs/dbraw/zinc/28/47/30/559284730.db2.gz KLSGCMHYBSLILH-QZTJIDSGSA-N 1 1 407.467 -0.768 40 0 HBABMO COCC(=O)N[C@@H]1C[N@H+](Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000257256493 559284729 /nfs/dbraw/zinc/28/47/29/559284729.db2.gz KLSGCMHYBSLILH-QZTJIDSGSA-N 1 1 407.467 -0.768 40 0 HBABMO COCC(=O)NC[C@]1(O)C[N@@H+](Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O ZINC000257261060 559284735 /nfs/dbraw/zinc/28/47/35/559284735.db2.gz LFNWEHGKNYPJHW-QUCCMNQESA-N 1 1 404.467 -0.368 40 0 HBABMO CC(=O)N1CC[NH+](C[C@@]2(O)[C@H](O)C[C@@H](N(C)C(=O)OC(C)(C)C)C[C@@H]2O)CC1 ZINC000257262210 568793494 /nfs/dbraw/zinc/79/34/94/568793494.db2.gz LKPHZZCFPFOGIH-ZUDIGTRNSA-N 1 1 401.504 -0.367 40 0 HBABMO CC(=O)N1CC[NH+]([C@@H]2CCC[C@@H](NC(=O)Cn3nnc4ccccc43)[C@H]2O)CC1 ZINC000257286867 568800651 /nfs/dbraw/zinc/80/06/51/568800651.db2.gz PNJNEEJHWRRHFZ-YVWKXTFCSA-N 1 1 400.483 -0.006 40 0 HBABMO CC(=O)N1CC[NH+]([C@H]2CCN(C(=O)CNC(=O)c3ccccc3)CC[C@@H]2O)CC1 ZINC000257304513 568805953 /nfs/dbraw/zinc/80/59/53/568805953.db2.gz SLZZAKNRVKXFFO-OALUTQOASA-N 1 1 402.495 -0.068 40 0 HBABMO O=C(NC[C@]1(O)CC[N@H+](Cc2ccc(OCCCO)cc2)C[C@H]1O)c1cnc[nH]1 ZINC000257306790 559286205 /nfs/dbraw/zinc/28/62/05/559286205.db2.gz SVXDBZSHMKUQHG-UYAOXDASSA-N 1 1 404.467 -0.101 40 0 HBABMO CC(=O)NC[C@]1(O)CC[N@@H+](Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000257314815 559282845 /nfs/dbraw/zinc/28/28/45/559282845.db2.gz UYORGHFHCJEICJ-TZIWHRDSSA-N 1 1 421.494 -0.642 40 0 HBABMO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3ccc(OCCOCCO)cc3)C[C@@H]2O)CC1 ZINC000257316727 559283027 /nfs/dbraw/zinc/28/30/27/559283027.db2.gz VGSDPDIPFXHVSF-SFTDATJTSA-N 1 1 407.511 -0.217 40 0 HBABMO CC(=O)N1CC[NH+]([C@@H]2CCC[C@@H](NC(=O)CNC(=O)c3ccccc3)[C@H]2O)CC1 ZINC000257318865 568809999 /nfs/dbraw/zinc/80/99/99/568809999.db2.gz VPSGNBINVVHMDL-QWFCFKBJSA-N 1 1 402.495 -0.021 40 0 HBABMO CC(=O)N1CC[NH+]([C@H]2CCN(C(=O)Cn3nnc4ccccc43)CC[C@@H]2O)CC1 ZINC000257327780 568812391 /nfs/dbraw/zinc/81/23/91/568812391.db2.gz XCSATQZOSPSPFG-OALUTQOASA-N 1 1 400.483 -0.053 40 0 HBABMO 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 569284203 /nfs/dbraw/zinc/28/42/03/569284203.db2.gz OJMMVQQUTAEWLP-BGOXWTGISA-N 1 1 406.545 -0.857 40 0 HBABMO 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 559165306 /nfs/dbraw/zinc/16/53/06/559165306.db2.gz OJMMVQQUTAEWLP-VTVYESSJSA-N 1 1 406.545 -0.857 40 0 HBABMO COCCNS(=O)(=O)c1ccc(OCC(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000408601307 557521936 /nfs/dbraw/zinc/52/19/36/557521936.db2.gz FIFOGHKJCZXFMB-UHFFFAOYSA-N 1 1 415.512 -0.171 40 0 HBABMO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(C(=O)Cc3ccccc3)C2)C1 ZINC000514288450 560035010 /nfs/dbraw/zinc/03/50/10/560035010.db2.gz AEBJQIDOMSCQHL-RBUKOAKNSA-N 1 1 414.506 -0.386 40 0 biogenic,in-vitro HBABMO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(C(=O)Cc3ccccc3)C2)C1 ZINC000514288450 560035009 /nfs/dbraw/zinc/03/50/09/560035009.db2.gz AEBJQIDOMSCQHL-RBUKOAKNSA-N 1 1 414.506 -0.386 40 0 biogenic,in-vitro HBABMO CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)C[N@H+]2C2(CN(C(=O)Cc3ccccc3)C2)C1 ZINC000514288451 560035079 /nfs/dbraw/zinc/03/50/79/560035079.db2.gz AEBJQIDOMSCQHL-RTBURBONSA-N 1 1 414.506 -0.386 40 0 biogenic,in-vitro HBABMO CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)C[N@@H+]2C2(CN(C(=O)Cc3ccccc3)C2)C1 ZINC000514288451 560035078 /nfs/dbraw/zinc/03/50/78/560035078.db2.gz AEBJQIDOMSCQHL-RTBURBONSA-N 1 1 414.506 -0.386 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(C[N@H+]2C[C@H]3C[C@@H](O)CN3C3(CN(C(=O)CCO)C3)C2)c1 ZINC000514289459 560032627 /nfs/dbraw/zinc/03/26/27/560032627.db2.gz LKOVAGNPXAJDOE-QZTJIDSGSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(C[N@@H+]2C[C@H]3C[C@@H](O)CN3C3(CN(C(=O)CCO)C3)C2)c1 ZINC000514289459 560032625 /nfs/dbraw/zinc/03/26/25/560032625.db2.gz LKOVAGNPXAJDOE-QZTJIDSGSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(CN2C[C@H]3C[C@@H](O)C[N@H+]3C3(CN(C(=O)CCO)C3)C2)c1 ZINC000514289459 560032623 /nfs/dbraw/zinc/03/26/23/560032623.db2.gz LKOVAGNPXAJDOE-QZTJIDSGSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(CN2C[C@H]3C[C@@H](O)C[N@@H+]3C3(CN(C(=O)CCO)C3)C2)c1 ZINC000514289459 560032622 /nfs/dbraw/zinc/03/26/22/560032622.db2.gz LKOVAGNPXAJDOE-QZTJIDSGSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(C[N@H+]2C[C@@H]3C[C@@H](O)CN3C3(CN(C(=O)CCO)C3)C2)c1 ZINC000514289460 560032611 /nfs/dbraw/zinc/03/26/11/560032611.db2.gz LKOVAGNPXAJDOE-ZWKOTPCHSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(C[N@@H+]2C[C@@H]3C[C@@H](O)CN3C3(CN(C(=O)CCO)C3)C2)c1 ZINC000514289460 560032609 /nfs/dbraw/zinc/03/26/09/560032609.db2.gz LKOVAGNPXAJDOE-ZWKOTPCHSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C3(CN(C(=O)CCO)C3)C2)c1 ZINC000514289460 560032608 /nfs/dbraw/zinc/03/26/08/560032608.db2.gz LKOVAGNPXAJDOE-ZWKOTPCHSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C3(CN(C(=O)CCO)C3)C2)c1 ZINC000514289460 560032606 /nfs/dbraw/zinc/03/26/06/560032606.db2.gz LKOVAGNPXAJDOE-ZWKOTPCHSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO CC(=O)N1CCC[N@@H+](C[C@@H]2OC[C@H](NS(=O)(=O)c3ccsc3)[C@H]2O)CC1 ZINC000514289662 560031879 /nfs/dbraw/zinc/03/18/79/560031879.db2.gz XYRUHLBISGEGGD-HRCADAONSA-N 1 1 403.526 -0.291 40 0 biogenic,in-vitro HBABMO CC(=O)N1CCC[N@H+](C[C@@H]2OC[C@H](NS(=O)(=O)c3ccsc3)[C@H]2O)CC1 ZINC000514289662 560031878 /nfs/dbraw/zinc/03/18/78/560031878.db2.gz XYRUHLBISGEGGD-HRCADAONSA-N 1 1 403.526 -0.291 40 0 biogenic,in-vitro HBABMO CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)C[C@@H]1C[C@@H](O)C[N@@H+]12 ZINC000514289900 560031326 /nfs/dbraw/zinc/03/13/26/560031326.db2.gz PUSMDMBPAHZMJH-RBUKOAKNSA-N 1 1 414.506 -0.386 40 0 biogenic,in-vitro HBABMO CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514289900 560031324 /nfs/dbraw/zinc/03/13/24/560031324.db2.gz PUSMDMBPAHZMJH-RBUKOAKNSA-N 1 1 414.506 -0.386 40 0 biogenic,in-vitro HBABMO CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514289901 560031387 /nfs/dbraw/zinc/03/13/87/560031387.db2.gz PUSMDMBPAHZMJH-RTBURBONSA-N 1 1 414.506 -0.386 40 0 biogenic,in-vitro HBABMO CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)Cc1ccccc1)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514289901 560031385 /nfs/dbraw/zinc/03/13/85/560031385.db2.gz PUSMDMBPAHZMJH-RTBURBONSA-N 1 1 414.506 -0.386 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(CN2CC3(C2)CN(C(=O)CCO)C[C@H]2C[C@@H](O)C[N@@H+]23)c1 ZINC000514290439 560029194 /nfs/dbraw/zinc/02/91/94/560029194.db2.gz ZVIZIVILWDUTNQ-QZTJIDSGSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(CN2CC3(C2)CN(C(=O)CCO)C[C@H]2C[C@@H](O)C[N@H+]23)c1 ZINC000514290439 560029193 /nfs/dbraw/zinc/02/91/93/560029193.db2.gz ZVIZIVILWDUTNQ-QZTJIDSGSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(CN2CC3(C2)CN(C(=O)CCO)C[C@@H]2C[C@@H](O)C[N@@H+]23)c1 ZINC000514290440 560029308 /nfs/dbraw/zinc/02/93/08/560029308.db2.gz ZVIZIVILWDUTNQ-ZWKOTPCHSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO COC(=O)c1cccc(CN2CC3(C2)CN(C(=O)CCO)C[C@@H]2C[C@@H](O)C[N@H+]23)c1 ZINC000514290440 560029306 /nfs/dbraw/zinc/02/93/06/560029306.db2.gz ZVIZIVILWDUTNQ-ZWKOTPCHSA-N 1 1 403.479 -0.313 40 0 biogenic,in-vitro HBABMO O=S(=O)(NCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O)c1ccc(Br)cc1 ZINC000575421153 569025816 /nfs/dbraw/zinc/02/58/16/569025816.db2.gz IIWDEHIRQSUONK-NEPJUHHUSA-N 1 1 413.315 -0.525 40 0 HBABMO O=S(=O)(NCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O)c1ccc(Br)cc1 ZINC000575421162 569025738 /nfs/dbraw/zinc/02/57/38/569025738.db2.gz IIWDEHIRQSUONK-NWDGAFQWSA-N 1 1 413.315 -0.525 40 0 HBABMO O=S(=O)(NCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O)c1ccc(Br)cc1 ZINC000575421165 569025798 /nfs/dbraw/zinc/02/57/98/569025798.db2.gz IIWDEHIRQSUONK-RYUDHWBXSA-N 1 1 413.315 -0.525 40 0 HBABMO O=S(=O)(NCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O)c1ccc(Br)cc1 ZINC000575421167 569025809 /nfs/dbraw/zinc/02/58/09/569025809.db2.gz IIWDEHIRQSUONK-VXGBXAGGSA-N 1 1 413.315 -0.525 40 0 HBABMO COCCOc1cc(C[N@H+]2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)ccc1OC ZINC000585269612 559115369 /nfs/dbraw/zinc/11/53/69/559115369.db2.gz BXQHIUJSDNLWAD-QZTJIDSGSA-N 1 1 418.512 -0.433 40 0 HBABMO COCCOc1cc(C[N@@H+]2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)ccc1OC ZINC000585269612 559115367 /nfs/dbraw/zinc/11/53/67/559115367.db2.gz BXQHIUJSDNLWAD-QZTJIDSGSA-N 1 1 418.512 -0.433 40 0 HBABMO CN1CCN([C@@H]2C[N@@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@@H]2O)CC1 ZINC000585269671 559116025 /nfs/dbraw/zinc/11/60/25/559116025.db2.gz HTJOSARKLWNISP-RTWAWAEBSA-N 1 1 418.538 -0.283 40 0 HBABMO CN1CCN([C@H]2C[N@@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@@H]2O)CC1 ZINC000585269676 559115913 /nfs/dbraw/zinc/11/59/13/559115913.db2.gz HTJOSARKLWNISP-SFTDATJTSA-N 1 1 418.538 -0.283 40 0 HBABMO CS(=O)(=O)NC[C@]1(O)CC[N@@H+](Cc2cccc(CN3CCOCC3)c2)C[C@H]1O ZINC000585270814 559116556 /nfs/dbraw/zinc/11/65/56/559116556.db2.gz BHSWIZWFPAADRC-RTBURBONSA-N 1 1 413.540 -0.634 40 0 HBABMO CS(=O)(=O)NC[C@]1(O)CC[N@H+](Cc2cccc(CN3CCOCC3)c2)C[C@H]1O ZINC000585270814 559116554 /nfs/dbraw/zinc/11/65/54/559116554.db2.gz BHSWIZWFPAADRC-RTBURBONSA-N 1 1 413.540 -0.634 40 0 HBABMO CCOCCOc1ccc(C[N@H+]2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)cc1 ZINC000585271273 559116665 /nfs/dbraw/zinc/11/66/65/559116665.db2.gz VSALMLFMZUWHIP-QZTJIDSGSA-N 1 1 402.513 -0.051 40 0 HBABMO CCOCCOc1ccc(C[N@@H+]2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)cc1 ZINC000585271273 559116664 /nfs/dbraw/zinc/11/66/64/559116664.db2.gz VSALMLFMZUWHIP-QZTJIDSGSA-N 1 1 402.513 -0.051 40 0 HBABMO COCC(=O)NC[C@]1(O)C[N@@H+](Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O ZINC000585271777 559117922 /nfs/dbraw/zinc/11/79/22/559117922.db2.gz HLOFCRSWIZAMMP-CTNGQTDRSA-N 1 1 423.510 -0.932 40 0 HBABMO C[NH+]1CCN(CC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(N)=O)C2)CC1 ZINC000585284084 559120871 /nfs/dbraw/zinc/12/08/71/559120871.db2.gz RICMHFDUUXAXMN-FQEVSTJZSA-N 1 1 408.474 -0.075 40 0 HBABMO C[NH+]1CCN(CC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(N)=O)C2)CC1 ZINC000585284099 559120897 /nfs/dbraw/zinc/12/08/97/559120897.db2.gz RICMHFDUUXAXMN-HXUWFJFHSA-N 1 1 408.474 -0.075 40 0 HBABMO O=C(C1C[NH+](C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)C1)N1CCCCC1 ZINC000585290857 559123375 /nfs/dbraw/zinc/12/33/75/559123375.db2.gz GNEPXXBDWZHYEX-QUCCMNQESA-N 1 1 423.535 -0.273 40 0 HBABMO O=C(NCC1CC1)C1C[NH+](C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)C1 ZINC000585291245 559123743 /nfs/dbraw/zinc/12/37/43/559123743.db2.gz MCHOVHMVIMMQBK-MJGOQNOKSA-N 1 1 409.508 -0.759 40 0 HBABMO