smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Br)cc([C@H](C)[NH2+]CCCN2CCC[N@@H+](C)CC2)c1O ZINC000187168159 565314920 /nfs/dbraw/zinc/31/49/20/565314920.db2.gz VXIFQBKDDMRMPC-HNNXBMFYSA-N 2 1 384.362 3.141 20 10 GGCDMP Cc1cc(Br)cc(C[N@H+]2CCO[C@@H]3C[C@@H]([NH+](C)C)CC[C@@H]32)c1O ZINC000367752438 566214603 /nfs/dbraw/zinc/21/46/03/566214603.db2.gz GQLQAJZONUSSGY-YESZJQIVSA-N 2 1 383.330 3.147 20 10 GGCDMP Cc1cc(Br)cc(C[N@@H+]2CCO[C@@H]3C[C@@H]([NH+](C)C)CC[C@@H]32)c1O ZINC000367752438 566214607 /nfs/dbraw/zinc/21/46/07/566214607.db2.gz GQLQAJZONUSSGY-YESZJQIVSA-N 2 1 383.330 3.147 20 10 GGCDMP Cc1cc(Br)cc(C[N@H+]2CCO[C@@H]3C[C@H]([NH+](C)C)CC[C@H]32)c1O ZINC000367752435 566214899 /nfs/dbraw/zinc/21/48/99/566214899.db2.gz GQLQAJZONUSSGY-BRWVUGGUSA-N 2 1 383.330 3.147 20 10 GGCDMP Cc1cc(Br)cc(C[N@@H+]2CCO[C@@H]3C[C@H]([NH+](C)C)CC[C@H]32)c1O ZINC000367752435 566214903 /nfs/dbraw/zinc/21/49/03/566214903.db2.gz GQLQAJZONUSSGY-BRWVUGGUSA-N 2 1 383.330 3.147 20 10 GGCDMP Fc1cc(C[NH2+]C2CC[NH+](CCc3ccccc3)CC2)ccc1N1CCOCC1 ZINC000066972372 1408969253 /nfs/dbraw/zinc/96/92/53/1408969253.db2.gz VASBXBLPXPFUEY-UHFFFAOYSA-N 2 1 397.538 3.459 20 10 GGCDMP NC(=O)[C@H]1CCC[N@@H+](Cc2cccc(C[NH2+]Cc3cc(Cl)ccc3O)c2)C1 ZINC000108420593 1411496659 /nfs/dbraw/zinc/49/66/59/1411496659.db2.gz RMHHCLXXCAWFCB-KRWDZBQOSA-N 2 1 387.911 3.033 20 10 GGCDMP COCC[N@@H+](C)CCCC1CC[NH+](Cc2cc(F)cc(C(C)=O)c2O)CC1 ZINC000122102694 1414363211 /nfs/dbraw/zinc/36/32/11/1414363211.db2.gz XQOCVIXKJWRWEV-UHFFFAOYSA-N 2 1 380.504 3.304 20 10 GGCDMP C[C@H]([NH2+]CCC[N@H+]1CCC[C@H](C(N)=O)C1)c1ccc(N2CCCCCC2)cc1 ZINC000128087920 1415909340 /nfs/dbraw/zinc/90/93/40/1415909340.db2.gz DDEFSDWKQDOYOB-FPOVZHCZSA-N 2 1 386.584 3.305 20 10 GGCDMP C[C@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(N(C)C)cc1 ZINC000156905295 1423883752 /nfs/dbraw/zinc/88/37/52/1423883752.db2.gz GAFFZSHXLVHYQG-AVRDEDQJSA-N 2 1 394.563 3.301 20 10 GGCDMP COc1ccc(N2CCC([NH2+]Cc3ccccc3C[NH+]3CCOCC3)CC2)cc1 ZINC000160463965 1424605542 /nfs/dbraw/zinc/60/55/42/1424605542.db2.gz GVGYXENXVYCGLR-UHFFFAOYSA-N 2 1 395.547 3.286 20 10 GGCDMP FC(F)(F)c1cc(N2CCOCC2)ccc1C[NH2+][C@H]1CC[N@@H+]2CCC[C@@H]2C1 ZINC000166212127 1425208455 /nfs/dbraw/zinc/20/84/55/1425208455.db2.gz YAUABYMPXFSRCZ-DLBZAZTESA-N 2 1 383.458 3.258 20 10 GGCDMP FC(F)(F)c1cc(N2CCOCC2)ccc1C[NH2+][C@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000166212127 1425208459 /nfs/dbraw/zinc/20/84/59/1425208459.db2.gz YAUABYMPXFSRCZ-DLBZAZTESA-N 2 1 383.458 3.258 20 10 GGCDMP C[C@@H]([NH2+]Cc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(F)cc1O ZINC000185400519 1431137045 /nfs/dbraw/zinc/13/70/45/1431137045.db2.gz RVFQNVOOELRXFA-QAPCUYQASA-N 2 1 385.483 3.079 20 10 GGCDMP C[C@@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(F)cc1O ZINC000185400519 1431137055 /nfs/dbraw/zinc/13/70/55/1431137055.db2.gz RVFQNVOOELRXFA-QAPCUYQASA-N 2 1 385.483 3.079 20 10 GGCDMP CCN(C)c1ccc([C@@H](C)[NH2+]Cc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000268786721 1434557306 /nfs/dbraw/zinc/55/73/06/1434557306.db2.gz BOJSMXBKLJNAGH-LJQANCHMSA-N 2 1 394.563 3.381 20 10 GGCDMP Oc1c(Br)cccc1C[NH+]1CCC(OCC[NH+]2CCCC2)CC1 ZINC000093735083 1410262227 /nfs/dbraw/zinc/26/22/27/1410262227.db2.gz RRHCTPUAXFFCTB-UHFFFAOYSA-N 2 1 383.330 3.232 20 10 GGCDMP NC(=O)[C@@H]1CCC[N@@H+](Cc2cccc(C[NH2+]Cc3cc(Cl)ccc3O)c2)C1 ZINC000108420596 1411495354 /nfs/dbraw/zinc/49/53/54/1411495354.db2.gz RMHHCLXXCAWFCB-QGZVFWFLSA-N 2 1 387.911 3.033 20 10 GGCDMP C[C@@H]([NH2+]CCCN1CCC[N@@H+](C)CC1)c1ccc(N2CCCCC2)c(F)c1 ZINC000128262500 1415949960 /nfs/dbraw/zinc/94/99/60/1415949960.db2.gz HUOTVSHDMWNPMQ-LJQANCHMSA-N 2 1 376.564 3.494 20 10 GGCDMP CC[C@@H]([NH2+]Cc1cccc(NC(=O)CC[NH+]2CCOCC2)c1)c1ccccc1O ZINC000155232557 1423262272 /nfs/dbraw/zinc/26/22/72/1423262272.db2.gz ZSFLDCGDURDIQH-OAQYLSRUSA-N 2 1 397.519 3.294 20 10 GGCDMP C[NH+]1CCN(c2ncc(C[N@H+](Cc3ccccc3O)C3CCCCC3)cn2)CC1 ZINC000156780690 1423863448 /nfs/dbraw/zinc/86/34/48/1423863448.db2.gz FSLVEOZQNZEJNU-UHFFFAOYSA-N 2 1 395.551 3.269 20 10 GGCDMP C[NH+]1CCN(c2ncc(C[N@@H+](Cc3ccccc3O)C3CCCCC3)cn2)CC1 ZINC000156780690 1423863450 /nfs/dbraw/zinc/86/34/50/1423863450.db2.gz FSLVEOZQNZEJNU-UHFFFAOYSA-N 2 1 395.551 3.269 20 10 GGCDMP C[C@@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(N(C)C)cc1 ZINC000156905420 1423883536 /nfs/dbraw/zinc/88/35/36/1423883536.db2.gz GAFFZSHXLVHYQG-GCJKJVERSA-N 2 1 394.563 3.301 20 10 GGCDMP C[C@H]([NH2+]Cc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1 ZINC000160565986 1424614029 /nfs/dbraw/zinc/61/40/29/1424614029.db2.gz ZWGSAPVZPWZSMN-FQEVSTJZSA-N 2 1 395.547 3.206 20 10 GGCDMP COc1ccc(N2CCC([NH2+]C3CCN(c4cc(C)[nH+]c(C)n4)CC3)CC2)cc1 ZINC000162267307 1424832695 /nfs/dbraw/zinc/83/26/95/1424832695.db2.gz GOEFBBMPZVOTEN-UHFFFAOYSA-N 2 1 395.551 3.329 20 10 GGCDMP CCN1CC[NH+](Cc2ccc(C[NH2+][C@H](C)c3cc(OC)ccc3O)cc2)CC1 ZINC000185047048 1431048687 /nfs/dbraw/zinc/04/86/87/1431048687.db2.gz GGPHTBSJQVEUTK-GOSISDBHSA-N 2 1 383.536 3.389 20 10 GGCDMP COc1c(O)c(C[NH2+]CC2CC[NH+](Cc3cccs3)CC2)ccc1[N+](=O)[O-] ZINC000278642570 1435409143 /nfs/dbraw/zinc/40/91/43/1435409143.db2.gz HZMGJSYTXYOEDV-UHFFFAOYSA-N 2 1 391.493 3.372 20 10 GGCDMP COc1cc(Br)cc(C[N@H+]2CCC[C@H](c3nccn3C)C2)c1O ZINC000373229509 565275674 /nfs/dbraw/zinc/27/56/74/565275674.db2.gz OLGRTWYGRPOKJA-LBPRGKRZSA-N 2 1 380.286 3.276 20 10 GGCDMP COc1ccc(N2CC[NH+](CCCNC3CC[NH+](C(C)(C)C)CC3)CC2)cc1 ZINC000178423227 1429074386 /nfs/dbraw/zinc/07/43/86/1429074386.db2.gz PIQXOEIPBFZLOI-UHFFFAOYSA-N 2 1 388.600 3.060 20 10 GGCDMP CC[C@H]([NH2+]Cc1cccc(NC(=O)CC[NH+]2CCOCC2)c1)c1ccccc1O ZINC000155232449 1423262451 /nfs/dbraw/zinc/26/24/51/1423262451.db2.gz ZSFLDCGDURDIQH-NRFANRHFSA-N 2 1 397.519 3.294 20 10 GGCDMP CC[C@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccccc1O ZINC000155750641 1423516386 /nfs/dbraw/zinc/51/63/86/1423516386.db2.gz DTKSWICWQAMQQH-FPOVZHCZSA-N 2 1 381.520 3.330 20 10 GGCDMP CCOCCC[N@H+]1CC[C@H]([NH2+]C2CCN(c3ccc(OC)cc3)CC2)[C@H](C)C1 ZINC000157390962 1424001191 /nfs/dbraw/zinc/00/11/91/1424001191.db2.gz XEZVXPHCAWZOCR-XXBNENTESA-N 2 1 389.584 3.391 20 10 GGCDMP Cc1cccc(C[NH2+]Cc2cccc(OCC[N@H+](C)C3CCOCC3)c2)c1O ZINC000181917932 1430382995 /nfs/dbraw/zinc/38/29/95/1430382995.db2.gz YZEUURWEIBLNBV-UHFFFAOYSA-N 2 1 384.520 3.480 20 10 GGCDMP Cc1ccc([C@H](C)[NH2+]Cc2cccc(NC(=O)CC[NH+]3CCOCC3)c2)c(O)c1 ZINC000185080654 1431056064 /nfs/dbraw/zinc/05/60/64/1431056064.db2.gz FHMRLZITBXPKHY-SFHVURJKSA-N 2 1 397.519 3.212 20 10 GGCDMP Cc1ccc(O)c([C@@H](C)[NH2+]Cc2cccc(NC(=O)CC[NH+]3CCOCC3)c2)c1 ZINC000185080587 1431056232 /nfs/dbraw/zinc/05/62/32/1431056232.db2.gz WNPCZSRVYXAXIO-GOSISDBHSA-N 2 1 397.519 3.212 20 10 GGCDMP C[C@@H]([NH2+]Cc1ccc(C(=O)NCC[NH+]2CCCC2)cc1)c1ccc(F)cc1O ZINC000186055865 1431320703 /nfs/dbraw/zinc/32/07/03/1431320703.db2.gz KPHBCPMZSQIETA-MRXNPFEDSA-N 2 1 385.483 3.208 20 10 GGCDMP COc1ccc(O)c([C@@H](C)[NH2+]CCCN2CC[N@@H+](C)C[C@H]2c2ccccc2)c1 ZINC000248499081 1433806060 /nfs/dbraw/zinc/80/60/60/1433806060.db2.gz MOXZNGMDQBAXBN-GCJKJVERSA-N 2 1 383.536 3.430 20 10 GGCDMP CCN(C)c1ccc([C@H](C)[NH2+]Cc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000268786717 1434557383 /nfs/dbraw/zinc/55/73/83/1434557383.db2.gz BOJSMXBKLJNAGH-IBGZPJMESA-N 2 1 394.563 3.381 20 10 GGCDMP COc1cc(Br)cc(C[N@H+]2CCC[C@@H](c3nccn3C)C2)c1O ZINC000373229500 565275292 /nfs/dbraw/zinc/27/52/92/565275292.db2.gz OLGRTWYGRPOKJA-GFCCVEGCSA-N 2 1 380.286 3.276 20 10 GGCDMP Cc1cc(Br)cc(C[N@H+]2CCO[C@@H]3C[C@@H]([NH+](C)C)CC[C@H]32)c1O ZINC000367752436 566214410 /nfs/dbraw/zinc/21/44/10/566214410.db2.gz GQLQAJZONUSSGY-GVDBMIGSSA-N 2 1 383.330 3.147 20 10 GGCDMP Cc1cc(Br)cc(C[N@@H+]2CCO[C@@H]3C[C@@H]([NH+](C)C)CC[C@H]32)c1O ZINC000367752436 566214412 /nfs/dbraw/zinc/21/44/12/566214412.db2.gz GQLQAJZONUSSGY-GVDBMIGSSA-N 2 1 383.330 3.147 20 10 GGCDMP c1ccc(CC[NH+]2CCC([NH2+]Cc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000069679008 1409673402 /nfs/dbraw/zinc/67/34/02/1409673402.db2.gz VQYOWXCLGGVLQC-UHFFFAOYSA-N 2 1 379.548 3.320 20 10 GGCDMP COCC[N@@H+](C)CCCC1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000093769432 1410265318 /nfs/dbraw/zinc/26/53/18/1410265318.db2.gz QQXNKXROBRXMSC-UHFFFAOYSA-N 2 1 389.584 3.094 20 10 GGCDMP C[N@@H+](CCOc1cccc(C[NH2+]Cc2ccc3c(c2)CCO3)c1)C1CCOCC1 ZINC000102781465 1410751173 /nfs/dbraw/zinc/75/11/73/1410751173.db2.gz CIRMUJRSNVRUNZ-UHFFFAOYSA-N 2 1 396.531 3.401 20 10 GGCDMP CC(C)[NH+]1CCC(NC(=O)C[N@H+](C)Cc2ccc(N3CCCCC3)cc2)CC1 ZINC000114562318 1412461463 /nfs/dbraw/zinc/46/14/63/1412461463.db2.gz HJTSMSFRBUJWIO-UHFFFAOYSA-N 2 1 386.584 3.098 20 10 GGCDMP CC(C)[NH+]1CCC(NC(=O)C[N@@H+](C)Cc2ccc(N3CCCCC3)cc2)CC1 ZINC000114562318 1412461468 /nfs/dbraw/zinc/46/14/68/1412461468.db2.gz HJTSMSFRBUJWIO-UHFFFAOYSA-N 2 1 386.584 3.098 20 10 GGCDMP C[C@@H]([NH2+]CCC[N@H+]1CCC[C@H](C(N)=O)C1)c1ccc(N2CCCCC2)c(F)c1 ZINC000127971530 1415885794 /nfs/dbraw/zinc/88/57/94/1415885794.db2.gz LREARUQTVHCZQX-MJGOQNOKSA-N 2 1 390.547 3.054 20 10 GGCDMP Fc1ccc(CC[NH+]2CCC([NH2+]Cc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000151064644 1417865778 /nfs/dbraw/zinc/86/57/78/1417865778.db2.gz OOSZAZLTPDBXRG-UHFFFAOYSA-N 2 1 397.538 3.459 20 10 GGCDMP CCOCCC[N@H+]1CC[C@@H]([NH2+]C2CCN(c3ccc(OC)cc3)CC2)[C@H](C)C1 ZINC000157391121 1424000873 /nfs/dbraw/zinc/00/08/73/1424000873.db2.gz XEZVXPHCAWZOCR-AUSIDOKSSA-N 2 1 389.584 3.391 20 10 GGCDMP COc1ccc(N2CCC([NH2+]C3CC[NH+](CCOC(C)C)CC3)CC2)cc1 ZINC000158005712 1424138120 /nfs/dbraw/zinc/13/81/20/1424138120.db2.gz ZBQJWWGMYIMTPD-UHFFFAOYSA-N 2 1 375.557 3.143 20 10 GGCDMP CC[N@H+]1CC[C@H]([NH2+]Cc2ccc(N3CCOCC3)cc2C(F)(F)F)[C@H](C)C1 ZINC000163397734 1424991139 /nfs/dbraw/zinc/99/11/39/1424991139.db2.gz NXUQLZYYXHBOIN-BEFAXECRSA-N 2 1 385.474 3.362 20 10 GGCDMP CCOCCC[N@H+]1CC[C@H]([NH2+]Cc2ccc(N3CCSCC3)cc2)[C@H](C)C1 ZINC000163598263 1425022472 /nfs/dbraw/zinc/02/24/72/1425022472.db2.gz FYANQABMXQAQGJ-KNQAVFIVSA-N 2 1 391.625 3.466 20 10 GGCDMP Oc1cc(OCc2ccccc2)ccc1C[NH+]1CCN(CC[NH+]2CCCC2)CC1 ZINC000182957843 1430580304 /nfs/dbraw/zinc/58/03/04/1430580304.db2.gz IGDAUEXYCQWJBF-UHFFFAOYSA-N 2 1 395.547 3.185 20 10 GGCDMP CC[NH+]1CCN([C@H]2CC[N@@H+](Cc3ccc(OCc4ccccc4)cc3O)C2)CC1 ZINC000183050358 1430600087 /nfs/dbraw/zinc/60/00/87/1430600087.db2.gz ZZVNHTUEBFIHFG-QFIPXVFZSA-N 2 1 395.547 3.183 20 10 GGCDMP COc1ccc(O)c([C@@H](C)[NH2+]CCCN2CC[N@@H+](C)C[C@@H]2c2ccccc2)c1 ZINC000184993522 1431037681 /nfs/dbraw/zinc/03/76/81/1431037681.db2.gz MOXZNGMDQBAXBN-XMSQKQJNSA-N 2 1 383.536 3.430 20 10 GGCDMP CCN1CC[NH+](Cc2ccccc2C[NH2+][C@H](C)c2cc(OC)ccc2O)CC1 ZINC000185047326 1431048649 /nfs/dbraw/zinc/04/86/49/1431048649.db2.gz WKXDEJLQUOKQFC-GOSISDBHSA-N 2 1 383.536 3.389 20 10 GGCDMP CC[C@@H]([NH2+]Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)c1ccc(C)cc1O ZINC000279928182 1435564864 /nfs/dbraw/zinc/56/48/64/1435564864.db2.gz AMXGFLHBHDXILD-OAQYLSRUSA-N 2 1 381.520 3.329 20 10 GGCDMP C[N@H+](Cc1ccc(N2CCOCC2)cc1)C[C@H]1CC[NH+](Cc2ccccc2)C1 ZINC000093336852 1410235864 /nfs/dbraw/zinc/23/58/64/1410235864.db2.gz ZWQNLWUHWVDLNX-HSZRJFAPSA-N 2 1 379.548 3.477 20 10 GGCDMP C[NH+](Cc1ccc(N2CCOCC2)cc1)C[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000093336852 1410235872 /nfs/dbraw/zinc/23/58/72/1410235872.db2.gz ZWQNLWUHWVDLNX-HSZRJFAPSA-N 2 1 379.548 3.477 20 10 GGCDMP C[NH+](Cc1ccc(N2CCOCC2)cc1)C[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000093336852 1410235879 /nfs/dbraw/zinc/23/58/79/1410235879.db2.gz ZWQNLWUHWVDLNX-HSZRJFAPSA-N 2 1 379.548 3.477 20 10 GGCDMP C[N@H+](Cc1ccc(N2CCOCC2)cc1)C[C@@H]1CC[NH+](Cc2ccccc2)C1 ZINC000093336851 1410236339 /nfs/dbraw/zinc/23/63/39/1410236339.db2.gz ZWQNLWUHWVDLNX-QHCPKHFHSA-N 2 1 379.548 3.477 20 10 GGCDMP C[NH+](Cc1ccc(N2CCOCC2)cc1)C[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000093336851 1410236351 /nfs/dbraw/zinc/23/63/51/1410236351.db2.gz ZWQNLWUHWVDLNX-QHCPKHFHSA-N 2 1 379.548 3.477 20 10 GGCDMP C[NH+](Cc1ccc(N2CCOCC2)cc1)C[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000093336851 1410236365 /nfs/dbraw/zinc/23/63/65/1410236365.db2.gz ZWQNLWUHWVDLNX-QHCPKHFHSA-N 2 1 379.548 3.477 20 10 GGCDMP NC(=O)[C@@H]1CCC[N@@H+](Cc2cccc(C[NH2+]Cc3c(O)cccc3Cl)c2)C1 ZINC000113339861 1412295354 /nfs/dbraw/zinc/29/53/54/1412295354.db2.gz KCHGENNXFXREHO-QGZVFWFLSA-N 2 1 387.911 3.033 20 10 GGCDMP C[C@@H]([NH2+]Cc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCOCC2)cc1 ZINC000160566121 1424614241 /nfs/dbraw/zinc/61/42/41/1424614241.db2.gz ZWGSAPVZPWZSMN-HXUWFJFHSA-N 2 1 395.547 3.206 20 10 GGCDMP CCN1CC[NH+](Cc2ccc(C[NH2+][C@@H](C)c3cc(OC)ccc3O)cc2)CC1 ZINC000185047032 1431048730 /nfs/dbraw/zinc/04/87/30/1431048730.db2.gz GGPHTBSJQVEUTK-SFHVURJKSA-N 2 1 383.536 3.389 20 10 GGCDMP C[C@H]([NH2+]Cc1ccc(C(=O)NCC[NH+]2CCCC2)cc1)c1ccc(F)cc1O ZINC000186055851 1431320895 /nfs/dbraw/zinc/32/08/95/1431320895.db2.gz KPHBCPMZSQIETA-INIZCTEOSA-N 2 1 385.483 3.208 20 10 GGCDMP CC[C@H]([NH2+]Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)c1ccc(C)cc1O ZINC000279928177 1435564672 /nfs/dbraw/zinc/56/46/72/1435564672.db2.gz AMXGFLHBHDXILD-NRFANRHFSA-N 2 1 381.520 3.329 20 10 GGCDMP CN(C)c1ccc(C[NH2+]C2CC[NH+](C[C@H]3CCOC3)CC2)c(C(F)(F)F)c1 ZINC000280996878 1435753387 /nfs/dbraw/zinc/75/33/87/1435753387.db2.gz VPDMHBKWRPTKJY-OAHLLOKOSA-N 2 1 385.474 3.362 20 10 GGCDMP C[C@H]([NH2+]CCCN1CCC[N@@H+](C)CC1)c1ccc(N2CCCCC2)c(F)c1 ZINC000128262287 1415949834 /nfs/dbraw/zinc/94/98/34/1415949834.db2.gz HUOTVSHDMWNPMQ-IBGZPJMESA-N 2 1 376.564 3.494 20 10 GGCDMP CCOCCC[N@H+]1CC[C@@H]([NH2+]Cc2ccc(N3CCSCC3)cc2)[C@H](C)C1 ZINC000163598391 1425022684 /nfs/dbraw/zinc/02/26/84/1425022684.db2.gz FYANQABMXQAQGJ-DENIHFKCSA-N 2 1 391.625 3.466 20 10 GGCDMP FC(F)(F)c1cc(N2CCOCC2)ccc1C[NH2+][C@@H]1CC[N@@H+]2CCC[C@@H]2C1 ZINC000166212009 1425208357 /nfs/dbraw/zinc/20/83/57/1425208357.db2.gz YAUABYMPXFSRCZ-IAGOWNOFSA-N 2 1 383.458 3.258 20 10 GGCDMP FC(F)(F)c1cc(N2CCOCC2)ccc1C[NH2+][C@@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000166212009 1425208360 /nfs/dbraw/zinc/20/83/60/1425208360.db2.gz YAUABYMPXFSRCZ-IAGOWNOFSA-N 2 1 383.458 3.258 20 10 GGCDMP Cc1ccc([C@@H](C)[NH2+]Cc2cccc(C[N@H+]3CCC[C@H](C(N)=O)C3)c2)c(O)c1 ZINC000185400650 1431136675 /nfs/dbraw/zinc/13/66/75/1431136675.db2.gz MVIWKNCAAIXBDP-XLIONFOSSA-N 2 1 381.520 3.249 20 10 GGCDMP Cc1ccc([C@H](C)[NH2+]Cc2cccc(C[N@H+]3CCC[C@H](C(N)=O)C3)c2)c(O)c1 ZINC000185400673 1431137158 /nfs/dbraw/zinc/13/71/58/1431137158.db2.gz MVIWKNCAAIXBDP-PXNSSMCTSA-N 2 1 381.520 3.249 20 10 GGCDMP CC[C@H]([NH2+]Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)c1ccc(N(C)C)cc1 ZINC000268838708 1434562870 /nfs/dbraw/zinc/56/28/70/1434562870.db2.gz TWBYFDWZXDPXLP-QHCPKHFHSA-N 2 1 394.563 3.381 20 10 GGCDMP CC[NH+]1CCN(CCCC[NH2+]Cc2ccc(N(C)C)cc2C(F)(F)F)CC1 ZINC000279942710 1435567314 /nfs/dbraw/zinc/56/73/14/1435567314.db2.gz NXBIWIIXWPGKEH-UHFFFAOYSA-N 2 1 386.506 3.279 20 10 GGCDMP NC(=O)[C@H]1CCC[N@@H+](Cc2cccc(C[NH2+]Cc3c(O)cccc3Cl)c2)C1 ZINC000113339859 1412294207 /nfs/dbraw/zinc/29/42/07/1412294207.db2.gz KCHGENNXFXREHO-KRWDZBQOSA-N 2 1 387.911 3.033 20 10 GGCDMP C[C@@H]([NH2+]CCC[N@H+]1CCC[C@H](C(N)=O)C1)c1ccc(N2CCCCCC2)cc1 ZINC000128088175 1415909505 /nfs/dbraw/zinc/90/95/05/1415909505.db2.gz DDEFSDWKQDOYOB-CTNGQTDRSA-N 2 1 386.584 3.305 20 10 GGCDMP CC[C@@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccccc1O ZINC000155750759 1423515883 /nfs/dbraw/zinc/51/58/83/1423515883.db2.gz DTKSWICWQAMQQH-PZJWPPBQSA-N 2 1 381.520 3.330 20 10 GGCDMP CC[N@H+]1CC[C@@H]([NH2+]Cc2ccc(N3CCOCC3)cc2C(F)(F)F)[C@H](C)C1 ZINC000163397860 1424991243 /nfs/dbraw/zinc/99/12/43/1424991243.db2.gz NXUQLZYYXHBOIN-DNVCBOLYSA-N 2 1 385.474 3.362 20 10 GGCDMP C[N@@H+](CCOc1cccc(C[NH2+]Cc2cc(F)ccc2O)c1)C1CCOCC1 ZINC000180607001 1429930515 /nfs/dbraw/zinc/93/05/15/1429930515.db2.gz DZJGCZICPLEDNO-UHFFFAOYSA-N 2 1 388.483 3.311 20 10 GGCDMP CC[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccc(OCc4ccccc4)cc3O)C2)CC1 ZINC000183050337 1430600350 /nfs/dbraw/zinc/60/03/50/1430600350.db2.gz ZZVNHTUEBFIHFG-JOCHJYFZSA-N 2 1 395.547 3.183 20 10 GGCDMP C[N@@H+](CCCO)C1CCN(Cc2ccc(OCc3ccccc3)cc2O)CC1 ZINC000183073472 1430606304 /nfs/dbraw/zinc/60/63/04/1430606304.db2.gz DIMACZIFUOBHGI-UHFFFAOYSA-N 2 1 384.520 3.250 20 10 GGCDMP COc1ccc(O)c([C@H](C)[NH2+]CCCN2CC[N@@H+](C)C[C@@H]2c2ccccc2)c1 ZINC000184993505 1431037438 /nfs/dbraw/zinc/03/74/38/1431037438.db2.gz MOXZNGMDQBAXBN-PGRDOPGGSA-N 2 1 383.536 3.430 20 10 GGCDMP Cc1ccc(O)c([C@H](C)[NH2+]Cc2cccc(NC(=O)CC[NH+]3CCOCC3)c2)c1 ZINC000185080609 1431056310 /nfs/dbraw/zinc/05/63/10/1431056310.db2.gz WNPCZSRVYXAXIO-SFHVURJKSA-N 2 1 397.519 3.212 20 10 GGCDMP C[C@H]([NH2+]Cc1cccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(F)cc1O ZINC000185400500 1431137132 /nfs/dbraw/zinc/13/71/32/1431137132.db2.gz RVFQNVOOELRXFA-YJBOKZPZSA-N 2 1 385.483 3.079 20 10 GGCDMP C[C@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1ccc(F)cc1O ZINC000185400500 1431137135 /nfs/dbraw/zinc/13/71/35/1431137135.db2.gz RVFQNVOOELRXFA-YJBOKZPZSA-N 2 1 385.483 3.079 20 10 GGCDMP COc1ccc(O)c([C@H](C)[NH2+]CCCN2CC[N@@H+](C)C[C@H]2c2ccccc2)c1 ZINC000248499076 1433806065 /nfs/dbraw/zinc/80/60/65/1433806065.db2.gz MOXZNGMDQBAXBN-AVRDEDQJSA-N 2 1 383.536 3.430 20 10 GGCDMP CN(C)c1ccc(C[NH2+]C2CC[NH+](C[C@@H]3CCOC3)CC2)c(C(F)(F)F)c1 ZINC000280996872 1435753351 /nfs/dbraw/zinc/75/33/51/1435753351.db2.gz VPDMHBKWRPTKJY-HNNXBMFYSA-N 2 1 385.474 3.362 20 10 GGCDMP Cc1cc(Br)cc([C@@H](C)[NH2+]CCCN2CCC[N@@H+](C)CC2)c1O ZINC000187168143 565314808 /nfs/dbraw/zinc/31/48/08/565314808.db2.gz VXIFQBKDDMRMPC-OAHLLOKOSA-N 2 1 384.362 3.141 20 10 GGCDMP Cc1cc(Br)cc(C[N@H+]2CCO[C@@H]3C[C@H]([NH+](C)C)CC[C@@H]32)c1O ZINC000367752437 566214255 /nfs/dbraw/zinc/21/42/55/566214255.db2.gz GQLQAJZONUSSGY-IXDOHACOSA-N 2 1 383.330 3.147 20 10 GGCDMP Cc1cc(Br)cc(C[N@@H+]2CCO[C@@H]3C[C@H]([NH+](C)C)CC[C@@H]32)c1O ZINC000367752437 566214257 /nfs/dbraw/zinc/21/42/57/566214257.db2.gz GQLQAJZONUSSGY-IXDOHACOSA-N 2 1 383.330 3.147 20 10 GGCDMP CC[NH+]1CCN(C(=O)CC2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)CC1 ZINC000066450410 1408840514 /nfs/dbraw/zinc/84/05/14/1408840514.db2.gz ISOPBHTVPQQQJZ-UHFFFAOYSA-N 2 1 395.547 3.312 20 10 GGCDMP COc1ccc(N2CCC([NH2+]Cc3ccc(-n4cc[nH+]c4C)nc3)CC2)cc1 ZINC000126388023 1415433676 /nfs/dbraw/zinc/43/36/76/1415433676.db2.gz PGSNKJCGSRAJBV-UHFFFAOYSA-N 2 1 377.492 3.343 20 10 GGCDMP C[C@H]([NH2+]CCC[N@H+]1CCC[C@H](C(N)=O)C1)c1ccc(N2CCCCC2)c(F)c1 ZINC000127971339 1415885947 /nfs/dbraw/zinc/88/59/47/1415885947.db2.gz LREARUQTVHCZQX-HKUYNNGSSA-N 2 1 390.547 3.054 20 10 GGCDMP CC[NH+]1CCN(C(=O)CC2CC[NH+](Cc3cc4c(cc3O)CCCC4)CC2)CC1 ZINC000160166266 1424582371 /nfs/dbraw/zinc/58/23/71/1424582371.db2.gz RNLBWVLIJQPXQT-UHFFFAOYSA-N 2 1 399.579 3.037 20 10 GGCDMP CCN1CC[NH+](Cc2ccccc2C[NH2+][C@@H](C)c2cc(OC)ccc2O)CC1 ZINC000185047306 1431048496 /nfs/dbraw/zinc/04/84/96/1431048496.db2.gz WKXDEJLQUOKQFC-SFHVURJKSA-N 2 1 383.536 3.389 20 10 GGCDMP Cc1ccc([C@@H](C)[NH2+]Cc2cccc(NC(=O)CC[NH+]3CCOCC3)c2)c(O)c1 ZINC000185080636 1431056264 /nfs/dbraw/zinc/05/62/64/1431056264.db2.gz FHMRLZITBXPKHY-GOSISDBHSA-N 2 1 397.519 3.212 20 10 GGCDMP C[C@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1cc(F)ccc1O ZINC000185400794 1431136919 /nfs/dbraw/zinc/13/69/19/1431136919.db2.gz PHDAMNHFNZEALX-YJBOKZPZSA-N 2 1 385.483 3.079 20 10 GGCDMP C[C@@H]([NH2+]Cc1cccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c1)c1cc(F)ccc1O ZINC000185400811 1431136934 /nfs/dbraw/zinc/13/69/34/1431136934.db2.gz PHDAMNHFNZEALX-QAPCUYQASA-N 2 1 385.483 3.079 20 10 GGCDMP CC[C@@H]([NH2+]Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)c1ccc(N(C)C)cc1 ZINC000268838706 1434562826 /nfs/dbraw/zinc/56/28/26/1434562826.db2.gz TWBYFDWZXDPXLP-HSZRJFAPSA-N 2 1 394.563 3.381 20 10 GGCDMP