smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Br)cc(C[NH2+]Cc2cccnc2)c1OCc1ccccc1 ZINC000010315522 557859618 /nfs/dbraw/zinc/85/96/18/557859618.db2.gz NYEBRFZDUCFMRC-UHFFFAOYSA-N 1 1 413.315 4.722 10 0 HJAEMO COCCC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccc(F)c(F)c1 ZINC000035843743 569062407 /nfs/dbraw/zinc/06/24/07/569062407.db2.gz IHPDXRSFQNLCJS-UHFFFAOYSA-N 1 1 402.460 4.992 10 0 HJAEMO COc1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cc(OC)c(OC)cc2OC)c1 ZINC000037522713 569303282 /nfs/dbraw/zinc/30/32/82/569303282.db2.gz YNJIQXXEHYSCJE-RUZDIDTESA-N 1 1 422.525 4.518 10 0 HJAEMO COc1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2cc(OC)c(OC)cc2OC)c1 ZINC000037522713 569303284 /nfs/dbraw/zinc/30/32/84/569303284.db2.gz YNJIQXXEHYSCJE-RUZDIDTESA-N 1 1 422.525 4.518 10 0 HJAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936797 558527123 /nfs/dbraw/zinc/52/71/23/558527123.db2.gz YLPYBAQQNTYIRS-FQEVSTJZSA-N 1 1 402.966 4.810 10 0 HJAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936797 558527124 /nfs/dbraw/zinc/52/71/24/558527124.db2.gz YLPYBAQQNTYIRS-FQEVSTJZSA-N 1 1 402.966 4.810 10 0 HJAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936298 558527153 /nfs/dbraw/zinc/52/71/53/558527153.db2.gz BHOMSZDSGTXXBZ-LJQANCHMSA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936298 558527154 /nfs/dbraw/zinc/52/71/54/558527154.db2.gz BHOMSZDSGTXXBZ-LJQANCHMSA-N 1 1 406.929 4.641 10 0 HJAEMO C[N@@H+](C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C ZINC000675058529 569258602 /nfs/dbraw/zinc/25/86/02/569258602.db2.gz KGIJSGZTDNEWPG-RUZDIDTESA-N 1 1 402.582 4.659 10 0 HJAEMO COc1cccc(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(C)cc3)CC2)c1 ZINC000023316089 559116898 /nfs/dbraw/zinc/11/68/98/559116898.db2.gz HIHODJGVEICHRJ-RUZDIDTESA-N 1 1 400.522 4.551 10 0 HJAEMO COC(=O)c1ccc(C[N@@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)cc1 ZINC000014977642 568516000 /nfs/dbraw/zinc/51/60/00/568516000.db2.gz OXOZFEKMHBECNX-UHFFFAOYSA-N 1 1 423.534 4.913 10 0 HJAEMO COC(=O)c1ccc(C[N@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)cc1 ZINC000014977642 568516001 /nfs/dbraw/zinc/51/60/01/568516001.db2.gz OXOZFEKMHBECNX-UHFFFAOYSA-N 1 1 423.534 4.913 10 0 HJAEMO CCn1cc([C@H](CC(=O)N2CC[NH+](CC)CC2)c2ccc(C)cc2)c2ccccc21 ZINC000035872126 571317110 /nfs/dbraw/zinc/31/71/10/571317110.db2.gz GRKNORSAFZWCAQ-HSZRJFAPSA-N 1 1 403.570 4.656 10 0 HJAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)ccc1OCc1ccc(Cl)cc1 ZINC000022936106 558526810 /nfs/dbraw/zinc/52/68/10/558526810.db2.gz KLSAYESSXJCUAY-OAQYLSRUSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)ccc1OCc1ccc(Cl)cc1 ZINC000022936106 558526814 /nfs/dbraw/zinc/52/68/14/558526814.db2.gz KLSAYESSXJCUAY-OAQYLSRUSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)ccc1OCc1ccc(Cl)cc1 ZINC000022936104 558526842 /nfs/dbraw/zinc/52/68/42/558526842.db2.gz KLSAYESSXJCUAY-NRFANRHFSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)ccc1OCc1ccc(Cl)cc1 ZINC000022936104 558526845 /nfs/dbraw/zinc/52/68/45/558526845.db2.gz KLSAYESSXJCUAY-NRFANRHFSA-N 1 1 402.966 4.892 10 0 HJAEMO COC[C@H]1CCC[N@H+](C2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)C1 ZINC000014881962 558676431 /nfs/dbraw/zinc/67/64/31/558676431.db2.gz BXWUFMNJBLJPTO-NRFANRHFSA-N 1 1 413.606 4.533 10 0 HJAEMO C[N@@H+](C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C ZINC000536953467 569064406 /nfs/dbraw/zinc/06/44/06/569064406.db2.gz KGIJSGZTDNEWPG-VWLOTQADSA-N 1 1 402.582 4.659 10 0 HJAEMO C[N@@H+](CCc1ccccc1)[C@@H]1CCCN(Cc2coc3ccc(Cl)cc3c2=O)C1 ZINC000019836851 569430976 /nfs/dbraw/zinc/43/09/76/569430976.db2.gz MRMKTMZCBCRULV-OAQYLSRUSA-N 1 1 410.945 4.585 10 0 HJAEMO Cn1c(Br)c(C[NH+](C)C)c2cc(Br)c(Br)cc21 ZINC000014769643 560226075 /nfs/dbraw/zinc/22/60/75/560226075.db2.gz GVVFGMXXWWCHIS-UHFFFAOYSA-N 1 1 424.962 4.527 10 0 in-vitro HJAEMO CCCC[N@@H+](C)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058371 569258649 /nfs/dbraw/zinc/25/86/49/569258649.db2.gz BSBTUALBWWFKLD-AREMUKBSSA-N 1 1 402.582 4.661 10 0 HJAEMO CC[N@@H+]1CCC[C@H]1CNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 ZINC000022935868 558526367 /nfs/dbraw/zinc/52/63/67/558526367.db2.gz LGWNVCGVMVYQOZ-IBGZPJMESA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@H]1CNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 ZINC000022935868 558526369 /nfs/dbraw/zinc/52/63/69/558526369.db2.gz LGWNVCGVMVYQOZ-IBGZPJMESA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccccc1F ZINC000022936229 558526710 /nfs/dbraw/zinc/52/67/10/558526710.db2.gz VEPJCVDJCHILSU-IBGZPJMESA-N 1 1 421.354 4.741 10 0 HJAEMO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000022936229 558526712 /nfs/dbraw/zinc/52/67/12/558526712.db2.gz VEPJCVDJCHILSU-IBGZPJMESA-N 1 1 421.354 4.741 10 0 HJAEMO CC(=O)N(CC(C)C)C[C@@H]1C[N@@H+](Cc2ccccc2F)C[C@@H]1c1cccc(F)c1 ZINC000037524145 571314016 /nfs/dbraw/zinc/31/40/16/571314016.db2.gz SEFPWBWFCUJBGM-JTHBVZDNSA-N 1 1 400.513 4.685 10 0 HJAEMO O=C(Nc1ccc(Cl)cc1)N(CCC[NH+]1CCOCC1)Cc1ccc(Cl)cc1 ZINC000020457707 558370745 /nfs/dbraw/zinc/37/07/45/558370745.db2.gz RFBMRUVUFDTLRS-UHFFFAOYSA-N 1 1 422.356 4.750 10 0 HJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccccc1F ZINC000022936226 558526698 /nfs/dbraw/zinc/52/66/98/558526698.db2.gz VEPJCVDJCHILSU-LJQANCHMSA-N 1 1 421.354 4.741 10 0 HJAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000022936226 558526703 /nfs/dbraw/zinc/52/67/03/558526703.db2.gz VEPJCVDJCHILSU-LJQANCHMSA-N 1 1 421.354 4.741 10 0 HJAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000022936305 558527201 /nfs/dbraw/zinc/52/72/01/558527201.db2.gz ZCYDBTXBRHBDJD-SFHVURJKSA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000022936305 558527203 /nfs/dbraw/zinc/52/72/03/558527203.db2.gz ZCYDBTXBRHBDJD-SFHVURJKSA-N 1 1 406.929 4.641 10 0 HJAEMO CNC(=O)c1cc(Sc2ccc(Nc3[nH]c4ccc(Cl)cc4[nH+]3)cc2)ccn1 ZINC000085393826 568984715 /nfs/dbraw/zinc/98/47/15/568984715.db2.gz OZCAMXOAHAIBLM-UHFFFAOYSA-N 1 1 409.902 4.866 10 0 HJAEMO CNC(=O)c1cc(Sc2ccc(Nc3[nH]c4cc(Cl)ccc4[nH+]3)cc2)ccn1 ZINC000085393826 568984719 /nfs/dbraw/zinc/98/47/19/568984719.db2.gz OZCAMXOAHAIBLM-UHFFFAOYSA-N 1 1 409.902 4.866 10 0 HJAEMO CC1CCN(c2nc3ccc(C(=O)NCCC[N@H+]4CCCC[C@@H]4C)cc3s2)CC1 ZINC000006806290 569043789 /nfs/dbraw/zinc/04/37/89/569043789.db2.gz YTOUPAWDNRXCSH-SFHVURJKSA-N 1 1 414.619 4.527 10 0 HJAEMO O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCC[N@@H+](Cc2cccn2-c2ccccn2)C1 ZINC000012199395 558350833 /nfs/dbraw/zinc/35/08/33/558350833.db2.gz QVUVLAQDTAVPNA-SFHVURJKSA-N 1 1 413.443 4.986 10 0 HJAEMO CCOc1cccc(CNC[C@H]2CCC[N@H+]2CC)c1OCc1ccc(Cl)cc1 ZINC000022936992 558527086 /nfs/dbraw/zinc/52/70/86/558527086.db2.gz DYGZEPUDORBIOB-OAQYLSRUSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cccc(C[NH2+]C[C@H]2CCCN2CC)c1OCc1ccc(Cl)cc1 ZINC000022936992 558527088 /nfs/dbraw/zinc/52/70/88/558527088.db2.gz DYGZEPUDORBIOB-OAQYLSRUSA-N 1 1 402.966 4.892 10 0 HJAEMO CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1 ZINC000004886370 559197018 /nfs/dbraw/zinc/19/70/18/559197018.db2.gz VLHNRNNLYFULNE-SFHVURJKSA-N 1 1 411.571 4.843 10 0 HJAEMO Cc1ccc(C2(c3noc(CN(C)C[C@@H]4CC[N@H+](CC(C)C)C4)n3)CCCC2)cc1 ZINC000012430918 568722309 /nfs/dbraw/zinc/72/23/09/568722309.db2.gz PRNYPEJOHQOALO-NRFANRHFSA-N 1 1 410.606 4.648 10 0 HJAEMO CCC[N@@H+](CC)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536954311 569064403 /nfs/dbraw/zinc/06/44/03/569064403.db2.gz OZOZRDLGMDPGPZ-SANMLTNESA-N 1 1 402.582 4.661 10 0 HJAEMO CCCOc1c(Br)cc(C[NH2+]Cc2ccco2)cc1Br ZINC000020926925 558423929 /nfs/dbraw/zinc/42/39/29/558423929.db2.gz NVYWDRIZLMIYRK-UHFFFAOYSA-N 1 1 403.114 4.883 10 0 HJAEMO CC(C)=CCC[C@@H](C)[N@@H+](C)Cc1nc(-c2ccccc2NS(C)(=O)=O)oc1C ZINC000055035782 569376233 /nfs/dbraw/zinc/37/62/33/569376233.db2.gz UAGQREPIMHALLG-MRXNPFEDSA-N 1 1 405.564 4.588 10 0 HJAEMO C[N@@H+](CCc1ccccc1)[C@H]1CCCN(Cc2coc3ccc(Cl)cc3c2=O)C1 ZINC000019836853 569430963 /nfs/dbraw/zinc/43/09/63/569430963.db2.gz MRMKTMZCBCRULV-NRFANRHFSA-N 1 1 410.945 4.585 10 0 HJAEMO CC(=O)N(CC(C)C)C[C@H]1C[N@@H+](Cc2ccccc2F)C[C@@H]1c1cccc(F)c1 ZINC000037524146 571313993 /nfs/dbraw/zinc/31/39/93/571313993.db2.gz SEFPWBWFCUJBGM-FYYLOGMGSA-N 1 1 400.513 4.685 10 0 HJAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)ccc1OCc1ccccc1Cl ZINC000022936113 558526802 /nfs/dbraw/zinc/52/68/02/558526802.db2.gz FXYHZWGDAFQTCZ-HXUWFJFHSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)ccc1OCc1ccccc1Cl ZINC000022936113 558526805 /nfs/dbraw/zinc/52/68/05/558526805.db2.gz FXYHZWGDAFQTCZ-HXUWFJFHSA-N 1 1 402.966 4.892 10 0 HJAEMO O=C(CCc1ccc2nc(-c3ccccc3)[nH]c2c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000096363671 568739469 /nfs/dbraw/zinc/73/94/69/568739469.db2.gz YQMAWVQXTJDEDG-UHFFFAOYSA-N 1 1 416.569 4.639 10 0 HJAEMO CN([NH2+]C1=C(Cc2ccccc2)CN(C2CCCCC2)C1=O)c1ccc(Cl)cc1 ZINC000006178408 557692857 /nfs/dbraw/zinc/69/28/57/557692857.db2.gz KPEWZKZRDNKKCB-UHFFFAOYSA-N 1 1 409.961 4.953 10 0 HJAEMO O=C(NCC/C=C/c1ccccc1)c1ccccc1C[N@H+]1CCc2ccc(O)cc2C1 ZINC000013589142 569004771 /nfs/dbraw/zinc/00/47/71/569004771.db2.gz LKEWOJMGTPDGIX-UXBLZVDNSA-N 1 1 412.533 4.784 10 0 HJAEMO O=C(NCC/C=C/c1ccccc1)c1ccccc1C[N@@H+]1CCc2ccc(O)cc2C1 ZINC000013589142 569004772 /nfs/dbraw/zinc/00/47/72/569004772.db2.gz LKEWOJMGTPDGIX-UXBLZVDNSA-N 1 1 412.533 4.784 10 0 HJAEMO CCC[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H](C)O ZINC000036302196 569128677 /nfs/dbraw/zinc/12/86/77/569128677.db2.gz GLLZSGALJWQRSD-GOSISDBHSA-N 1 1 409.530 4.574 10 0 HJAEMO CCn1cc([C@@H](CC(=O)N2CC[NH+](CC)CC2)c2ccc(C)cc2)c2ccccc21 ZINC000035872125 571317064 /nfs/dbraw/zinc/31/70/64/571317064.db2.gz GRKNORSAFZWCAQ-QHCPKHFHSA-N 1 1 403.570 4.656 10 0 HJAEMO CN(C)CCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876478 558419316 /nfs/dbraw/zinc/41/93/16/558419316.db2.gz WSUYDZDEVOQANK-UHFFFAOYSA-N 1 1 411.771 4.723 10 0 HJAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000022936303 558527178 /nfs/dbraw/zinc/52/71/78/558527178.db2.gz ZCYDBTXBRHBDJD-GOSISDBHSA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000022936303 558527180 /nfs/dbraw/zinc/52/71/80/558527180.db2.gz ZCYDBTXBRHBDJD-GOSISDBHSA-N 1 1 406.929 4.641 10 0 HJAEMO COc1cccc(C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(C)cc3)CC2)c1 ZINC000023316086 559116864 /nfs/dbraw/zinc/11/68/64/559116864.db2.gz HIHODJGVEICHRJ-VWLOTQADSA-N 1 1 400.522 4.551 10 0 HJAEMO C[N@@H+](Cc1ccc(OCCNC(=O)C2CCC2)cc1)Cc1cccc2ccccc21 ZINC000012244563 568455849 /nfs/dbraw/zinc/45/58/49/568455849.db2.gz CVLUGLIMTJUYHP-UHFFFAOYSA-N 1 1 402.538 4.767 10 0 HJAEMO CCCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccncc1 ZINC000020929903 558424134 /nfs/dbraw/zinc/42/41/34/558424134.db2.gz FNKZPYBTKHJXMX-UHFFFAOYSA-N 1 1 414.141 4.685 10 0 HJAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccccc1 ZINC000022936249 558526637 /nfs/dbraw/zinc/52/66/37/558526637.db2.gz HNTZFGXWMIUGFM-HXUWFJFHSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccccc1 ZINC000022936249 558526641 /nfs/dbraw/zinc/52/66/41/558526641.db2.gz HNTZFGXWMIUGFM-HXUWFJFHSA-N 1 1 402.966 4.892 10 0 HJAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936794 558527106 /nfs/dbraw/zinc/52/71/06/558527106.db2.gz YLPYBAQQNTYIRS-HXUWFJFHSA-N 1 1 402.966 4.810 10 0 HJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936794 558527108 /nfs/dbraw/zinc/52/71/08/558527108.db2.gz YLPYBAQQNTYIRS-HXUWFJFHSA-N 1 1 402.966 4.810 10 0 HJAEMO Cc1ccc(C2(c3noc(CN(C)C[C@H]4CC[N@H+](CC(C)C)C4)n3)CCCC2)cc1 ZINC000012430919 568722295 /nfs/dbraw/zinc/72/22/95/568722295.db2.gz PRNYPEJOHQOALO-OAQYLSRUSA-N 1 1 410.606 4.648 10 0 HJAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccccc1 ZINC000022936247 558526646 /nfs/dbraw/zinc/52/66/46/558526646.db2.gz HNTZFGXWMIUGFM-FQEVSTJZSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccccc1 ZINC000022936247 558526650 /nfs/dbraw/zinc/52/66/50/558526650.db2.gz HNTZFGXWMIUGFM-FQEVSTJZSA-N 1 1 402.966 4.892 10 0 HJAEMO c1ccc(CC[N@H+](Cc2nc(-c3ccc4c(c3)OCO4)no2)Cc2ccccc2)cc1 ZINC000012458206 568755966 /nfs/dbraw/zinc/75/59/66/568755966.db2.gz GTUNANOUOHKTTC-UHFFFAOYSA-N 1 1 413.477 4.710 10 0 HJAEMO c1ccc(CC[N@@H+](Cc2nc(-c3ccc4c(c3)OCO4)no2)Cc2ccccc2)cc1 ZINC000012458206 568755968 /nfs/dbraw/zinc/75/59/68/568755968.db2.gz GTUNANOUOHKTTC-UHFFFAOYSA-N 1 1 413.477 4.710 10 0 HJAEMO COc1cc(Br)cc(C[NH2+]Cc2ccco2)c1OCc1ccccc1 ZINC000010475367 558258120 /nfs/dbraw/zinc/25/81/20/558258120.db2.gz LEHRUNXFTWZNSZ-UHFFFAOYSA-N 1 1 402.288 4.920 10 0 HJAEMO C[N@@H+](CCc1ccccc1)[C@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 ZINC000012191881 558347826 /nfs/dbraw/zinc/34/78/26/558347826.db2.gz NOTHZXBVDRUGTR-SFHVURJKSA-N 1 1 405.464 4.876 10 0 HJAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936300 558526982 /nfs/dbraw/zinc/52/69/82/558526982.db2.gz BHOMSZDSGTXXBZ-IBGZPJMESA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936300 558526985 /nfs/dbraw/zinc/52/69/85/558526985.db2.gz BHOMSZDSGTXXBZ-IBGZPJMESA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000022936781 558527094 /nfs/dbraw/zinc/52/70/94/558527094.db2.gz VAVVYECTKJISMJ-NRFANRHFSA-N 1 1 417.391 4.910 10 0 HJAEMO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000022936781 558527096 /nfs/dbraw/zinc/52/70/96/558527096.db2.gz VAVVYECTKJISMJ-NRFANRHFSA-N 1 1 417.391 4.910 10 0 HJAEMO CCOc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@@H+](C)C(C)C)cc1 ZINC000036344141 569142553 /nfs/dbraw/zinc/14/25/53/569142553.db2.gz ARLHPCVIOYSTSL-XMMPIXPASA-N 1 1 407.558 4.720 10 0 HJAEMO C[N@@H+](CCc1ccccc1)[C@@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 ZINC000012191877 558347921 /nfs/dbraw/zinc/34/79/21/558347921.db2.gz NOTHZXBVDRUGTR-GOSISDBHSA-N 1 1 405.464 4.876 10 0 HJAEMO CC[N@@H+]1CCC[C@@H]1CNCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000022935871 558526607 /nfs/dbraw/zinc/52/66/07/558526607.db2.gz DBQBGAYWVZTAQO-QGZVFWFLSA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@@H]1CNCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000022935871 558526609 /nfs/dbraw/zinc/52/66/09/558526609.db2.gz DBQBGAYWVZTAQO-QGZVFWFLSA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000022936210 558526778 /nfs/dbraw/zinc/52/67/78/558526778.db2.gz ZYXDOFYZCXZSCZ-HXUWFJFHSA-N 1 1 421.354 4.741 10 0 HJAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000022936210 558526780 /nfs/dbraw/zinc/52/67/80/558526780.db2.gz ZYXDOFYZCXZSCZ-HXUWFJFHSA-N 1 1 421.354 4.741 10 0 HJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000022936829 558527003 /nfs/dbraw/zinc/52/70/03/558527003.db2.gz GOSIMRQEFIMMAU-LJQANCHMSA-N 1 1 406.929 4.641 10 0 HJAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000022936829 558527005 /nfs/dbraw/zinc/52/70/05/558527005.db2.gz GOSIMRQEFIMMAU-LJQANCHMSA-N 1 1 406.929 4.641 10 0 HJAEMO CCCC[N@@H+](C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536952229 569064432 /nfs/dbraw/zinc/06/44/32/569064432.db2.gz BSBTUALBWWFKLD-SANMLTNESA-N 1 1 402.582 4.661 10 0 HJAEMO O=C1CC[C@@H]2C[N@H+](Cc3cccc4ccccc43)CC[C@@H]2N1Cc1ccc(F)cc1 ZINC000011964308 558304058 /nfs/dbraw/zinc/30/40/58/558304058.db2.gz RNRWBOPLQUYOKA-RDGATRHJSA-N 1 1 402.513 4.992 10 0 HJAEMO CCCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccccn1 ZINC000020929897 558423925 /nfs/dbraw/zinc/42/39/25/558423925.db2.gz DSZCVCQIKPSJCP-UHFFFAOYSA-N 1 1 414.141 4.685 10 0 HJAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000022936213 558526676 /nfs/dbraw/zinc/52/66/76/558526676.db2.gz ZYXDOFYZCXZSCZ-FQEVSTJZSA-N 1 1 421.354 4.741 10 0 HJAEMO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000022936213 558526679 /nfs/dbraw/zinc/52/66/79/558526679.db2.gz ZYXDOFYZCXZSCZ-FQEVSTJZSA-N 1 1 421.354 4.741 10 0 HJAEMO COc1cccc(N(C)C)c1-c1ccccc1[PH+](C1CCCCC1)C1CCCCC1 ZINC000238809648 568726649 /nfs/dbraw/zinc/72/66/49/568726649.db2.gz YRSNPCXJKKAYIJ-UHFFFAOYSA-N 1 1 423.581 7.201 10 0 HJAEMO CC[N@@H+]1CCC[C@@H]1CNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 ZINC000022935866 558526380 /nfs/dbraw/zinc/52/63/80/558526380.db2.gz LGWNVCGVMVYQOZ-LJQANCHMSA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@@H]1CNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 ZINC000022935866 558526382 /nfs/dbraw/zinc/52/63/82/558526382.db2.gz LGWNVCGVMVYQOZ-LJQANCHMSA-N 1 1 406.929 4.641 10 0 HJAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)ccc1OCc1ccccc1Cl ZINC000022936109 558526859 /nfs/dbraw/zinc/52/68/59/558526859.db2.gz FXYHZWGDAFQTCZ-FQEVSTJZSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)ccc1OCc1ccccc1Cl ZINC000022936109 558526862 /nfs/dbraw/zinc/52/68/62/558526862.db2.gz FXYHZWGDAFQTCZ-FQEVSTJZSA-N 1 1 402.966 4.892 10 0 HJAEMO COc1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cc(OC)c(OC)cc2OC)c1 ZINC000037522712 569303299 /nfs/dbraw/zinc/30/32/99/569303299.db2.gz YNJIQXXEHYSCJE-VWLOTQADSA-N 1 1 422.525 4.518 10 0 HJAEMO COc1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cc(OC)c(OC)cc2OC)c1 ZINC000037522712 569303300 /nfs/dbraw/zinc/30/33/00/569303300.db2.gz YNJIQXXEHYSCJE-VWLOTQADSA-N 1 1 422.525 4.518 10 0 HJAEMO CC[C@H]1C[N@@H+](CCC(=O)N2CCC[C@H]2c2nccs2)Cc2ccc(Cl)cc2O1 ZINC000244715857 523272085 /nfs/dbraw/zinc/27/20/85/523272085.db2.gz LDPZLSXXAAZIHS-ROUUACIJSA-N 1 1 419.978 4.523 10 0 HJAEMO CCOc1cccc(CNC[C@@H]2CCC[N@H+]2CC)c1OCc1ccc(Cl)cc1 ZINC000022936986 558527128 /nfs/dbraw/zinc/52/71/28/558527128.db2.gz DYGZEPUDORBIOB-NRFANRHFSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cccc(C[NH2+]C[C@@H]2CCCN2CC)c1OCc1ccc(Cl)cc1 ZINC000022936986 558527129 /nfs/dbraw/zinc/52/71/29/558527129.db2.gz DYGZEPUDORBIOB-NRFANRHFSA-N 1 1 402.966 4.892 10 0 HJAEMO OC[C@@]1(CCCc2ccccc2)CCC[N@@H+](Cc2c[nH]nc2-c2cccc(F)c2)C1 ZINC000012317387 568467369 /nfs/dbraw/zinc/46/73/69/568467369.db2.gz OXJADLTXBIJXMV-VWLOTQADSA-N 1 1 407.533 4.813 10 0 HJAEMO O=C(C[N@H+]1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1ccc(Cl)cc1)Nc1ccc2c[nH]nc2c1 ZINC000536558810 569062840 /nfs/dbraw/zinc/06/28/40/569062840.db2.gz KGEOKGBTXBUYRB-SFGWALBWSA-N 1 1 422.960 4.746 10 0 HJAEMO CCCOc1c(Br)cc(C[NH2+]Cc2ccccn2)cc1Br ZINC000020926983 558423979 /nfs/dbraw/zinc/42/39/79/558423979.db2.gz LXBMYQQOPUCTBZ-UHFFFAOYSA-N 1 1 414.141 4.685 10 0 HJAEMO O=C(NCCCOc1ccc(C[N@@H+]2CC=C(c3ccccc3)CC2)cc1)c1ccco1 ZINC000015001649 558698101 /nfs/dbraw/zinc/69/81/01/558698101.db2.gz TYMDUEPJAPULFF-UHFFFAOYSA-N 1 1 416.521 4.768 10 0 HJAEMO CC(C)C[N@@H+](C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536955465 569064415 /nfs/dbraw/zinc/06/44/15/569064415.db2.gz YUSDPQAIEGQWBG-SANMLTNESA-N 1 1 402.582 4.517 10 0 HJAEMO CCOc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@@H+](C)C(C)C)cc1 ZINC000036344140 569142492 /nfs/dbraw/zinc/14/24/92/569142492.db2.gz ARLHPCVIOYSTSL-DEOSSOPVSA-N 1 1 407.558 4.720 10 0 HJAEMO CCOc1cccc(CNC[C@@H]2CCC[N@H+]2CC)c1OCc1ccccc1Cl ZINC000022936969 558527165 /nfs/dbraw/zinc/52/71/65/558527165.db2.gz IWCISWCBDZEMNS-FQEVSTJZSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cccc(C[NH2+]C[C@@H]2CCCN2CC)c1OCc1ccccc1Cl ZINC000022936969 558527167 /nfs/dbraw/zinc/52/71/67/558527167.db2.gz IWCISWCBDZEMNS-FQEVSTJZSA-N 1 1 402.966 4.892 10 0 HJAEMO CC(=O)N(CC(C)C)C[C@H]1C[N@@H+](Cc2ccccc2F)C[C@H]1c1cccc(F)c1 ZINC000245329272 568473408 /nfs/dbraw/zinc/47/34/08/568473408.db2.gz SEFPWBWFCUJBGM-GGAORHGYSA-N 1 1 400.513 4.685 10 0 HJAEMO CCC[N@@H+](CC)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058622 569258578 /nfs/dbraw/zinc/25/85/78/569258578.db2.gz OZOZRDLGMDPGPZ-AREMUKBSSA-N 1 1 402.582 4.661 10 0 HJAEMO C[N@H+]1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21 ZINC000002015244 536357010 /nfs/dbraw/zinc/35/70/10/536357010.db2.gz FLGCRGJDQJIJAW-INIZCTEOSA-N 1 1 402.585 4.567 10 0 endogenous,world HJAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000022936779 558527076 /nfs/dbraw/zinc/52/70/76/558527076.db2.gz VAVVYECTKJISMJ-OAQYLSRUSA-N 1 1 417.391 4.910 10 0 HJAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000022936779 558527079 /nfs/dbraw/zinc/52/70/79/558527079.db2.gz VAVVYECTKJISMJ-OAQYLSRUSA-N 1 1 417.391 4.910 10 0 HJAEMO [NH3+][C@@H](Cc1ccccc1)c1nnc(SCc2ccc(Br)cc2F)o1 ZINC000040173869 527337295 /nfs/dbraw/zinc/33/72/95/527337295.db2.gz VZHKUZHICDCFNS-HNNXBMFYSA-N 1 1 408.296 4.506 10 0 HJAEMO CC(C)C[N@@H+](C)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058830 569258573 /nfs/dbraw/zinc/25/85/73/569258573.db2.gz YUSDPQAIEGQWBG-AREMUKBSSA-N 1 1 402.582 4.517 10 0 HJAEMO O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCC[N@@H+](Cc2cccn2-c2ccccn2)C1 ZINC000012199385 558350820 /nfs/dbraw/zinc/35/08/20/558350820.db2.gz QVUVLAQDTAVPNA-GOSISDBHSA-N 1 1 413.443 4.986 10 0 HJAEMO COC[C@@H]1CCC[N@H+](C2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)C1 ZINC000014881961 558676507 /nfs/dbraw/zinc/67/65/07/558676507.db2.gz BXWUFMNJBLJPTO-OAQYLSRUSA-N 1 1 413.606 4.533 10 0 HJAEMO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1 ZINC000004886367 559197021 /nfs/dbraw/zinc/19/70/21/559197021.db2.gz VLHNRNNLYFULNE-GOSISDBHSA-N 1 1 411.571 4.843 10 0 HJAEMO C[N@H+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21 ZINC000000608085 536353630 /nfs/dbraw/zinc/35/36/30/536353630.db2.gz FLGCRGJDQJIJAW-MRXNPFEDSA-N 1 1 402.585 4.567 10 0 endogenous,world HJAEMO CCOc1cccc(CNC[C@H]2CCC[N@H+]2CC)c1OCc1ccccc1Cl ZINC000022936971 558527117 /nfs/dbraw/zinc/52/71/17/558527117.db2.gz IWCISWCBDZEMNS-HXUWFJFHSA-N 1 1 402.966 4.892 10 0 HJAEMO CCOc1cccc(C[NH2+]C[C@H]2CCCN2CC)c1OCc1ccccc1Cl ZINC000022936971 558527119 /nfs/dbraw/zinc/52/71/19/558527119.db2.gz IWCISWCBDZEMNS-HXUWFJFHSA-N 1 1 402.966 4.892 10 0 HJAEMO OC[C@]1(CCCc2ccccc2)CCC[N@@H+](Cc2c[nH]nc2-c2cccc(F)c2)C1 ZINC000012317388 568467288 /nfs/dbraw/zinc/46/72/88/568467288.db2.gz OXJADLTXBIJXMV-RUZDIDTESA-N 1 1 407.533 4.813 10 0 HJAEMO CC(=O)N(CC(C)C)C[C@@H]1C[N@@H+](Cc2ccccc2F)C[C@H]1c1cccc(F)c1 ZINC000245329273 568473455 /nfs/dbraw/zinc/47/34/55/568473455.db2.gz SEFPWBWFCUJBGM-GMAHTHKFSA-N 1 1 400.513 4.685 10 0 HJAEMO CC(C)=CCC[C@H](C)[N@@H+](C)Cc1nc(-c2ccccc2NS(C)(=O)=O)oc1C ZINC000055035781 569376272 /nfs/dbraw/zinc/37/62/72/569376272.db2.gz UAGQREPIMHALLG-INIZCTEOSA-N 1 1 405.564 4.588 10 0 HJAEMO [NH3+][C@H](Cc1ccccc1)c1nnc(SCc2ccc(Br)cc2F)o1 ZINC000040173871 527389402 /nfs/dbraw/zinc/38/94/02/527389402.db2.gz VZHKUZHICDCFNS-OAHLLOKOSA-N 1 1 408.296 4.506 10 0 HJAEMO CC[N@@H+]1CCC[C@H]1CNCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000022935873 558526687 /nfs/dbraw/zinc/52/66/87/558526687.db2.gz DBQBGAYWVZTAQO-KRWDZBQOSA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@H]1CNCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000022935873 558526691 /nfs/dbraw/zinc/52/66/91/558526691.db2.gz DBQBGAYWVZTAQO-KRWDZBQOSA-N 1 1 406.929 4.641 10 0 HJAEMO CC[N@H+]1CCC[C@H]1CNCc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000022936832 558526995 /nfs/dbraw/zinc/52/69/95/558526995.db2.gz GOSIMRQEFIMMAU-IBGZPJMESA-N 1 1 406.929 4.641 10 0 HJAEMO CCN1CCC[C@H]1C[NH2+]Cc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000022936832 558526998 /nfs/dbraw/zinc/52/69/98/558526998.db2.gz GOSIMRQEFIMMAU-IBGZPJMESA-N 1 1 406.929 4.641 10 0 HJAEMO Cc1cccc(-n2cc(C[NH2+]Cc3cn4ccsc4n3)c(-c3cccc(F)c3)n2)c1 ZINC000023158534 558539862 /nfs/dbraw/zinc/53/98/62/558539862.db2.gz SGLOFXPCUOCYNZ-UHFFFAOYSA-N 1 1 417.513 4.986 10 0 HJAEMO CC1CCN(c2nc3ccc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)cc3s2)CC1 ZINC000006806291 569043787 /nfs/dbraw/zinc/04/37/87/569043787.db2.gz YTOUPAWDNRXCSH-GOSISDBHSA-N 1 1 414.619 4.527 10 0 HJAEMO CCC[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H](C)O ZINC000036302199 569128668 /nfs/dbraw/zinc/12/86/68/569128668.db2.gz GLLZSGALJWQRSD-SFHVURJKSA-N 1 1 409.530 4.574 10 0 HJAEMO