smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]([NH2+]C[C@@H](O)CN1CCCCC1)c1ccc(N(C)C)cc1 ZINC000151272129 402027016 /nfs/dbraw/zinc/02/70/16/402027016.db2.gz IAQCFJWQBXXEGQ-CRAIPNDOSA-N 1 1 305.466 2.250 10 10 DECEMO Oc1cc2c(cc1C[N@H+]1CC[C@H](Oc3cccnc3)C1)OCO2 ZINC000124412459 402178469 /nfs/dbraw/zinc/17/84/69/402178469.db2.gz FIEVRQXHOHMUAA-AWEZNQCLSA-N 1 1 314.341 2.169 10 10 DECEMO CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@H](n3cncn3)C2)c1O ZINC000175641281 402823469 /nfs/dbraw/zinc/82/34/69/402823469.db2.gz JNNCGOSFQVRAQY-AWEZNQCLSA-N 1 1 318.352 2.163 10 10 DECEMO C[N@H+]1CCCC[C@H]1CN1CCN(Cc2cc(F)ccc2O)CC1 ZINC000180088525 523797994 /nfs/dbraw/zinc/79/79/94/523797994.db2.gz ACAIZRFHNCIMAR-KRWDZBQOSA-N 1 1 321.440 2.133 10 10 DECEMO C[C@@H]1C[C@@H](N(C)C(=O)/C=C/c2ccc(O)c(O)c2)CC[N@H+]1C ZINC000181118459 525243707 /nfs/dbraw/zinc/24/37/07/525243707.db2.gz DBPFASWTNHEQDG-FROLJDDGSA-N 1 1 304.390 2.052 10 10 DECEMO Cc1cnn(C[C@@H]2C[N@@H+](Cc3cccc(C)c3O)CCO2)c1 ZINC000180129323 526264658 /nfs/dbraw/zinc/26/46/58/526264658.db2.gz QYQLVLYSIXARFJ-INIZCTEOSA-N 1 1 301.390 2.107 10 10 DECEMO COc1cc(C[N@H+]2CC[C@@](O)(C(F)(F)F)C2)c(O)cc1C ZINC000191432556 684428158 /nfs/dbraw/zinc/42/81/58/684428158.db2.gz ZSQGOZCOEJQUEQ-ZDUSSCGKSA-N 1 1 305.296 2.208 10 10 DECEMO Oc1c(F)cc(Br)cc1C[NH2+][C@]12C[C@H]1COC2 ZINC000715734743 792509327 /nfs/dbraw/zinc/50/93/27/792509327.db2.gz ABNHJWRIYDNTLS-UFBFGSQYSA-N 1 1 302.143 2.172 10 10 DECEMO CN(C)c1noc([C@@H]2CCC[N@@H+](Cc3ccccc3O)C2)n1 ZINC000194936266 529818903 /nfs/dbraw/zinc/81/89/03/529818903.db2.gz KDOIDBPQKRVLHH-CYBMUJFWSA-N 1 1 302.378 2.221 10 10 DECEMO CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1Cc1cc2c(cc1O)OCO2 ZINC000184056614 402814719 /nfs/dbraw/zinc/81/47/19/402814719.db2.gz LUKQWYOTTJPJIS-ZIAGYGMSSA-N 1 1 304.390 2.180 10 10 DECEMO CCOCCN1CC[N@@H+](Cc2cc(OC)ccc2O)C[C@H]1CC ZINC000180087787 519921798 /nfs/dbraw/zinc/92/17/98/519921798.db2.gz JKVCHJKITZOMFB-MRXNPFEDSA-N 1 1 322.449 2.334 10 10 DECEMO CCOCC[N@@H+]1CCN(Cc2cc(OC)ccc2O)C[C@H]1CC ZINC000180087787 519921800 /nfs/dbraw/zinc/92/18/00/519921800.db2.gz JKVCHJKITZOMFB-MRXNPFEDSA-N 1 1 322.449 2.334 10 10 DECEMO CCOCC[N@H+]1CCN(Cc2cc(OC)ccc2O)C[C@H]1CC ZINC000180087787 519921803 /nfs/dbraw/zinc/92/18/03/519921803.db2.gz JKVCHJKITZOMFB-MRXNPFEDSA-N 1 1 322.449 2.334 10 10 DECEMO CC[C@]1(CO)CCC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000191958209 625551970 /nfs/dbraw/zinc/55/19/70/625551970.db2.gz IXFFOTBZOUVPJC-GOSISDBHSA-N 1 1 304.434 2.260 10 10 DECEMO CC(=O)c1cc(Cl)cc(C[N@H+]2CCCC[C@H]2CC(N)=O)c1O ZINC000750045048 638706462 /nfs/dbraw/zinc/70/64/62/638706462.db2.gz SHMIHHJJDAYXCP-ZDUSSCGKSA-N 1 1 324.808 2.478 10 10 DECEMO CC[C@H]1C[N@@H+](Cc2cc(C)cc(OC)c2O)CCN1CCOC ZINC000164343112 646435810 /nfs/dbraw/zinc/43/58/10/646435810.db2.gz NNOYIWDUBLVVTA-INIZCTEOSA-N 1 1 322.449 2.252 10 10 DECEMO CC[C@H]1CN(Cc2cc(C)cc(OC)c2O)CC[N@@H+]1CCOC ZINC000164343112 646435814 /nfs/dbraw/zinc/43/58/14/646435814.db2.gz NNOYIWDUBLVVTA-INIZCTEOSA-N 1 1 322.449 2.252 10 10 DECEMO CC[C@H]1CN(Cc2cc(C)cc(OC)c2O)CC[N@H+]1CCOC ZINC000164343112 646435818 /nfs/dbraw/zinc/43/58/18/646435818.db2.gz NNOYIWDUBLVVTA-INIZCTEOSA-N 1 1 322.449 2.252 10 10 DECEMO C[C@@H](O)CN1CC[NH+](Cc2ccc(N3CCCCC3)cc2)CC1 ZINC000188733867 684361920 /nfs/dbraw/zinc/36/19/20/684361920.db2.gz NZQXUKZRVBLYME-QGZVFWFLSA-N 1 1 317.477 2.175 10 10 DECEMO CCOCCN1CC[N@@H+](Cc2cccc(OCC)c2O)C[C@H]1C ZINC000245764178 685117846 /nfs/dbraw/zinc/11/78/46/685117846.db2.gz QKQASLOIRUIZTG-OAHLLOKOSA-N 1 1 322.449 2.334 10 10 DECEMO CCOCC[N@@H+]1CCN(Cc2cccc(OCC)c2O)C[C@H]1C ZINC000245764178 685117849 /nfs/dbraw/zinc/11/78/49/685117849.db2.gz QKQASLOIRUIZTG-OAHLLOKOSA-N 1 1 322.449 2.334 10 10 DECEMO CCOCC[N@H+]1CCN(Cc2cccc(OCC)c2O)C[C@H]1C ZINC000245764178 685117851 /nfs/dbraw/zinc/11/78/51/685117851.db2.gz QKQASLOIRUIZTG-OAHLLOKOSA-N 1 1 322.449 2.334 10 10 DECEMO CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)/C=C/c1ccc(O)c(O)c1 ZINC000181143795 523477972 /nfs/dbraw/zinc/47/79/72/523477972.db2.gz NFZXUGJUTWHJGI-OCESRQBRSA-N 1 1 316.401 2.196 10 10 DECEMO Cc1cc(C)n(C[C@H]2C[N@@H+](Cc3cccc(C)c3O)CCO2)n1 ZINC000180130433 524535801 /nfs/dbraw/zinc/53/58/01/524535801.db2.gz OXTDTXPPXGCGGD-QGZVFWFLSA-N 1 1 315.417 2.415 10 10 DECEMO CCOCC[NH+]1CCN(Cc2cc3c(cc2O)CCC3)CC1 ZINC000171890223 646717013 /nfs/dbraw/zinc/71/70/13/646717013.db2.gz ZBPJLXOJTYWUKV-UHFFFAOYSA-N 1 1 304.434 2.035 10 10 DECEMO Oc1c(Br)cccc1CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000179952720 648440971 /nfs/dbraw/zinc/44/09/71/648440971.db2.gz GZEWXLZBZPGVHJ-GFCCVEGCSA-N 1 1 311.223 2.435 10 10 DECEMO Oc1c(Br)cccc1CN1CC[N@H+]2CCC[C@@H]2C1 ZINC000179952720 648440974 /nfs/dbraw/zinc/44/09/74/648440974.db2.gz GZEWXLZBZPGVHJ-GFCCVEGCSA-N 1 1 311.223 2.435 10 10 DECEMO CCOCCN1CC[N@@H+](Cc2cc(OCC)ccc2O)C[C@@H]1C ZINC000120898746 684102205 /nfs/dbraw/zinc/10/22/05/684102205.db2.gz ZQIALEIOYQQMAR-HNNXBMFYSA-N 1 1 322.449 2.334 10 10 DECEMO CCOCC[N@@H+]1CCN(Cc2cc(OCC)ccc2O)C[C@@H]1C ZINC000120898746 684102207 /nfs/dbraw/zinc/10/22/07/684102207.db2.gz ZQIALEIOYQQMAR-HNNXBMFYSA-N 1 1 322.449 2.334 10 10 DECEMO CCOCC[N@H+]1CCN(Cc2cc(OCC)ccc2O)C[C@@H]1C ZINC000120898746 684102209 /nfs/dbraw/zinc/10/22/09/684102209.db2.gz ZQIALEIOYQQMAR-HNNXBMFYSA-N 1 1 322.449 2.334 10 10 DECEMO CC[C@@H]1CN(Cc2ccc(N(C)C)cc2)CC[N@H+]1CCOC ZINC000120907854 684102975 /nfs/dbraw/zinc/10/29/75/684102975.db2.gz DPONXDYKQDFAJD-QGZVFWFLSA-N 1 1 305.466 2.295 10 10 DECEMO CC[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)CCN1CCOC ZINC000120907854 684102978 /nfs/dbraw/zinc/10/29/78/684102978.db2.gz DPONXDYKQDFAJD-QGZVFWFLSA-N 1 1 305.466 2.295 10 10 DECEMO CC[C@@H]1C[N@@H+](Cc2ccc(N(C)C)cc2)CCN1CCOC ZINC000120907854 684102981 /nfs/dbraw/zinc/10/29/81/684102981.db2.gz DPONXDYKQDFAJD-QGZVFWFLSA-N 1 1 305.466 2.295 10 10 DECEMO CCN1CCN(c2ccc(C[NH2+]C[C@@H](C)COC)cc2F)CC1 ZINC000187840569 684344278 /nfs/dbraw/zinc/34/42/78/684344278.db2.gz LLDARJUVQFEDFW-OAHLLOKOSA-N 1 1 323.456 2.340 10 10 DECEMO CC[N@H+]1CCC[C@H](NC(=O)N[C@H](C)c2cc(OC)ccc2O)C1 ZINC000245811490 685118702 /nfs/dbraw/zinc/11/87/02/685118702.db2.gz HEESRAKJRZEUBX-OLZOCXBDSA-N 1 1 321.421 2.245 10 10 DECEMO CCOc1ccc(O)c(C[N@H+]2CCC[C@@H](n3cncn3)C2)c1 ZINC000179470099 402591042 /nfs/dbraw/zinc/59/10/42/402591042.db2.gz MVZAEJCDLHPMBM-CQSZACIVSA-N 1 1 302.378 2.220 10 10 DECEMO Cc1nnc([C@H]2C[N@H+](Cc3cc(C)c(C)cc3O)CCO2)[nH]1 ZINC000180109305 402607667 /nfs/dbraw/zinc/60/76/67/402607667.db2.gz SCGULRXIANCMQR-OAHLLOKOSA-N 1 1 302.378 2.009 10 10 DECEMO Cc1nnc([C@H]2C[N@@H+](Cc3cc(C)c(C)cc3O)CCO2)[nH]1 ZINC000180109305 402607669 /nfs/dbraw/zinc/60/76/69/402607669.db2.gz SCGULRXIANCMQR-OAHLLOKOSA-N 1 1 302.378 2.009 10 10 DECEMO C[C@@H]1C[C@H](N(C)C(=O)NCc2ccc(N(C)C)cc2)CC[N@H+]1C ZINC000173188564 402687736 /nfs/dbraw/zinc/68/77/36/402687736.db2.gz FHJSTBRXWCTWSH-RHSMWYFYSA-N 1 1 318.465 2.377 10 10 DECEMO Cc1[nH+]ccn1C[C@@H]1CCCN1C(=O)c1ccc(C)c(O)c1O ZINC000182562254 402699343 /nfs/dbraw/zinc/69/93/43/402699343.db2.gz ZVILWXUUHSCSSS-ZDUSSCGKSA-N 1 1 315.373 2.216 10 10 DECEMO CC(=O)c1cc(F)cc(CN2CC[C@]3(CC[N@H+](C)C3)C2)c1O ZINC000292142886 403304635 /nfs/dbraw/zinc/30/46/35/403304635.db2.gz MQEDLVUSKHTFDL-KRWDZBQOSA-N 1 1 306.381 2.262 10 10 DECEMO COc1cccc(C[N@@H+]2CCO[C@@H]3CC[C@H](OC)C[C@@H]32)c1O ZINC000246127383 278010973 /nfs/dbraw/zinc/01/09/73/278010973.db2.gz KQTODKKALIIWHI-SOUVJXGZSA-N 1 1 307.390 2.169 10 10 DECEMO C[C@H]1C[N@@H+](Cc2cc(Cl)ccc2O)C[C@H]1N1CCOCC1 ZINC000245754792 533951645 /nfs/dbraw/zinc/95/16/45/533951645.db2.gz OKNIEBWILAWNLX-SWLSCSKDSA-N 1 1 310.825 2.198 10 10 DECEMO CCOc1ccc(O)c(C[N@H+]2CCC[C@H](Cn3cncn3)C2)c1 ZINC000128569917 521142394 /nfs/dbraw/zinc/14/23/94/521142394.db2.gz LBGKAFPTKPLBFT-AWEZNQCLSA-N 1 1 316.405 2.295 10 10 DECEMO CC[C@H]1C[N@H+]2CCC[C@@H]2CN1Cc1cc(OC)c(OC)cc1O ZINC000182075125 523315846 /nfs/dbraw/zinc/31/58/46/523315846.db2.gz VBSYUGOJGUQDDW-LSDHHAIUSA-N 1 1 320.433 2.468 10 10 DECEMO Cc1noc([C@H](C)N2CC[NH+](Cc3cc(F)ccc3O)CC2)n1 ZINC000180106037 526661165 /nfs/dbraw/zinc/66/11/65/526661165.db2.gz KXAWXIGUHIPLTK-NSHDSACASA-N 1 1 320.368 2.102 10 10 DECEMO COC(=O)/C(C)=C/C[N@@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000748809757 638593276 /nfs/dbraw/zinc/59/32/76/638593276.db2.gz JQKJZKZPAXUNPM-OVCLIPMQSA-N 1 1 318.417 2.074 10 10 DECEMO Cc1cnn(C[C@@H]2C[N@@H+](Cc3cc(C)c(C)cc3O)CCO2)c1 ZINC000112072104 401730237 /nfs/dbraw/zinc/73/02/37/401730237.db2.gz VQVCDFGDIRJMAM-KRWDZBQOSA-N 1 1 315.417 2.415 10 10 DECEMO Cc1ccc(O)c(C[N@H+](C)CC2CC[NH+](C[C@H](C)O)CC2)c1 ZINC000121141806 402016749 /nfs/dbraw/zinc/01/67/49/402016749.db2.gz KTADCSJOSOTHBR-HNNXBMFYSA-N 1 1 306.450 2.225 10 10 DECEMO Cc1cc(O)c(C[N@@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)cc1C ZINC000245714061 225221480 /nfs/dbraw/zinc/22/14/80/225221480.db2.gz GOFHHWGEBVTIFN-WBVHZDCISA-N 1 1 304.434 2.162 10 10 DECEMO c1cc(N2CCOCC2)ccc1C[N@H+]1CCO[C@H](C2CC2)C1 ZINC000368878642 534472195 /nfs/dbraw/zinc/47/21/95/534472195.db2.gz DGLNNXPACKMLID-SFHVURJKSA-N 1 1 302.418 2.134 10 10 DECEMO COC[C@@H]1CCC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000093337667 633811689 /nfs/dbraw/zinc/81/16/89/633811689.db2.gz XPBOCDQJBNDBEG-QGZVFWFLSA-N 1 1 304.434 2.382 10 10 DECEMO CC[N@H+]1CC[C@@H](N(C)C(=O)c2ccc(C)c(O)c2O)[C@@H](C)C1 ZINC000248408730 636199031 /nfs/dbraw/zinc/19/90/31/636199031.db2.gz FJEMMPKBTCANPM-GXTWGEPZSA-N 1 1 306.406 2.209 10 10 DECEMO Cc1cc(C)c(O)c(C[N@H+]2CCO[C@@H](Cn3cccn3)C2)c1 ZINC000164385078 646435564 /nfs/dbraw/zinc/43/55/64/646435564.db2.gz LMZYISKDJVGYKL-MRXNPFEDSA-N 1 1 301.390 2.107 10 10 DECEMO CC[N@H+]1CC[C@H](N(C)C(=O)/C=C/c2ccc(O)c(O)c2)[C@H](C)C1 ZINC000181118114 648553500 /nfs/dbraw/zinc/55/35/00/648553500.db2.gz YHGXERIKQNXSQZ-BZDCKHMYSA-N 1 1 318.417 2.300 10 10 DECEMO Cc1cnn(CC[NH2+]Cc2cccc(Br)c2O)c1 ZINC000105908481 651242761 /nfs/dbraw/zinc/24/27/61/651242761.db2.gz TUEVAMOSSFKUIU-UHFFFAOYSA-N 1 1 310.195 2.449 10 10 DECEMO CO[C@@H]1C[N@@H+](Cc2ccc(N3CCOCC3)cc2)CC[C@H]1C ZINC000249194778 685176471 /nfs/dbraw/zinc/17/64/71/685176471.db2.gz PWXJHWQDLFODJE-CRAIPNDOSA-N 1 1 304.434 2.380 10 10 DECEMO C[NH+](C)[C@@H]1CCN(Cc2cc(Br)cc(F)c2O)C1 ZINC000715719597 792507787 /nfs/dbraw/zinc/50/77/87/792507787.db2.gz SXOBCWYSUABMRZ-LLVKDONJSA-N 1 1 317.202 2.430 10 10 DECEMO OC[C@@H]([NH2+]Cc1cccc(Br)c1O)C1CCC1 ZINC000717604759 799426965 /nfs/dbraw/zinc/42/69/65/799426965.db2.gz ZPAFRABHRITUAA-GFCCVEGCSA-N 1 1 300.196 2.405 10 10 DECEMO Cc1cc(O)c(C[N@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)cc1C ZINC000245714057 402482612 /nfs/dbraw/zinc/48/26/12/402482612.db2.gz GOFHHWGEBVTIFN-RDJZCZTQSA-N 1 1 304.434 2.162 10 10 DECEMO CC[C@H]1CN(Cc2ccc(N(C)C)cc2)CC[N@H+]1C[C@H](C)O ZINC000245734190 402484196 /nfs/dbraw/zinc/48/41/96/402484196.db2.gz KHEAUDZXCWFWSV-RDJZCZTQSA-N 1 1 305.466 2.030 10 10 DECEMO CC[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)CCN1C[C@H](C)O ZINC000245734190 402484199 /nfs/dbraw/zinc/48/41/99/402484199.db2.gz KHEAUDZXCWFWSV-RDJZCZTQSA-N 1 1 305.466 2.030 10 10 DECEMO CCOc1ccc(O)c(C[N@H+]2CCC[C@H](n3cncn3)C2)c1 ZINC000179470090 402591038 /nfs/dbraw/zinc/59/10/38/402591038.db2.gz MVZAEJCDLHPMBM-AWEZNQCLSA-N 1 1 302.378 2.220 10 10 DECEMO CC[N@@H+](C)[C@H]1CCN(c2cc(OC)c(OC)cc2[N+](=O)[O-])C1 ZINC000302766185 403723519 /nfs/dbraw/zinc/72/35/19/403723519.db2.gz LMVGTKZPIMKANW-NSHDSACASA-N 1 1 309.366 2.142 10 10 DECEMO c1cc(N2CCOCC2)ccc1C[N@H+]1CCO[C@@H]2CCC[C@@H]21 ZINC000372442664 534472725 /nfs/dbraw/zinc/47/27/25/534472725.db2.gz VCXJLTASJPSUPM-ZWKOTPCHSA-N 1 1 302.418 2.277 10 10 DECEMO C[C@H]1C[N@@H+](C2CCN(Cc3cc(F)ccc3O)CC2)CCO1 ZINC000179945118 524577619 /nfs/dbraw/zinc/57/76/19/524577619.db2.gz ZAXOLAIJLXULLL-ZDUSSCGKSA-N 1 1 308.397 2.216 10 10 DECEMO C[C@H]1C[N@H+](C2CCN(Cc3cc(F)ccc3O)CC2)CCO1 ZINC000179945118 524577628 /nfs/dbraw/zinc/57/76/28/524577628.db2.gz ZAXOLAIJLXULLL-ZDUSSCGKSA-N 1 1 308.397 2.216 10 10 DECEMO CCC[N@@H+](Cc1cc2c(cc1O)CCC2)[C@@H]1CCS(=O)(=O)C1 ZINC000073342789 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CCN(CC)c1ccc(C[N@H+]2CCN3CCOC[C@H]3C2)cc1 ZINC000375235716 528298856 /nfs/dbraw/zinc/29/88/56/528298856.db2.gz BVCMWFYNAPNFRO-GOSISDBHSA-N 1 1 303.450 2.049 10 10 DECEMO CC(=O)c1cc(F)cc(CN(C)[C@@H]2CC[N@H+](C3CC3)C2)c1O ZINC000750819679 639030466 /nfs/dbraw/zinc/03/04/66/639030466.db2.gz GHLMCUMETPRPOX-OAHLLOKOSA-N 1 1 306.381 2.402 10 10 DECEMO COCCOC[C@@H]1CC[N@@H+](Cc2cc3c(cc2O)CCC3)C1 ZINC000173396702 646768426 /nfs/dbraw/zinc/76/84/26/646768426.db2.gz VGHXGAOBISRPMM-CQSZACIVSA-N 1 1 305.418 2.366 10 10 DECEMO CC(C)NC(=O)CC[N@H+](Cc1ccccc1O)C[C@H]1CCCO1 ZINC000111232981 652534978 /nfs/dbraw/zinc/53/49/78/652534978.db2.gz ABQJJIPUAHQBNJ-MRXNPFEDSA-N 1 1 320.433 2.288 10 10 DECEMO COC(=O)[C@]1(C)CCC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000189986567 684394025 /nfs/dbraw/zinc/39/40/25/684394025.db2.gz BEBYIMKMTIDPGP-SFHVURJKSA-N 1 1 318.417 2.051 10 10 DECEMO COc1ccc(O)c(C[N@@H+]2CCO[C@@H]3CC[C@@H](OC)C[C@@H]32)c1 ZINC000180779599 402625767 /nfs/dbraw/zinc/62/57/67/402625767.db2.gz NLCVOJLUEKINDK-HLLBOEOZSA-N 1 1 307.390 2.169 10 10 DECEMO Oc1cc2c(cc1C[NH+]1CCN(C3CCOCC3)CC1)CCC2 ZINC000083114841 622903800 /nfs/dbraw/zinc/90/38/00/622903800.db2.gz MTVDZUHKLUWWGY-UHFFFAOYSA-N 1 1 316.445 2.178 10 10 DECEMO CC[N@H+]1CCC[C@H](NC(=O)N(C)Cc2ccc(N(C)C)cc2)C1 ZINC000052594746 625232481 /nfs/dbraw/zinc/23/24/81/625232481.db2.gz PUCUOBXHPOPDTE-INIZCTEOSA-N 1 1 318.465 2.378 10 10 DECEMO CCC[N@@H+](Cc1cc2c(cc1O)CCC2)[C@H]1CCS(=O)(=O)C1 ZINC000073342790 633053659 /nfs/dbraw/zinc/05/36/59/633053659.db2.gz OUXOZBGVUCNLKQ-INIZCTEOSA-N 1 1 323.458 2.280 10 10 DECEMO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)[C@@H]1CCCC[C@H]1O ZINC000249307380 643430584 /nfs/dbraw/zinc/43/05/84/643430584.db2.gz GTIKAIOULFVUMY-QZTJIDSGSA-N 1 1 304.434 2.259 10 10 DECEMO Cc1cnn(C[C@H]2C[N@@H+](Cc3cc(C)cc(C)c3O)CCO2)c1 ZINC000164323980 646434687 /nfs/dbraw/zinc/43/46/87/646434687.db2.gz LWEKHHBYFFHAEF-QGZVFWFLSA-N 1 1 315.417 2.415 10 10 DECEMO NC(=O)[C@@H]1Cc2ccccc2CN1Cc1cccc(Cl)c1O ZINC000179602392 402595925 /nfs/dbraw/zinc/59/59/25/402595925.db2.gz QLPBMUVDMVQVNN-HNNXBMFYSA-N 1 1 316.788 2.458 10 10 DECEMO COc1cc(O)c(C[N@H+]2CC[C@H](c3cnn(C)c3)C2)cc1OC ZINC000160208058 522779347 /nfs/dbraw/zinc/77/93/47/522779347.db2.gz BMLGYQPRVKQHHL-LBPRGKRZSA-N 1 1 317.389 2.132 10 10 DECEMO CCOCCN1CC[N@@H+](Cc2cc(C)cc(OC)c2O)C[C@@H]1C ZINC000164341353 646434733 /nfs/dbraw/zinc/43/47/33/646434733.db2.gz QENUMRVXQSQWRQ-HNNXBMFYSA-N 1 1 322.449 2.252 10 10 DECEMO CCOCC[N@@H+]1CCN(Cc2cc(C)cc(OC)c2O)C[C@@H]1C ZINC000164341353 646434736 /nfs/dbraw/zinc/43/47/36/646434736.db2.gz QENUMRVXQSQWRQ-HNNXBMFYSA-N 1 1 322.449 2.252 10 10 DECEMO CCc1nc(CNCc2c(O)cccc2Br)n[nH]1 ZINC000706883558 1086654478 /nfs/dbraw/zinc/65/44/78/1086654478.db2.gz OEUYDZXSQLPKSB-UHFFFAOYSA-N 1 1 311.183 2.125 10 10 DECEMO CNC(=O)[C@@H]1CCC[N@H+]1Cc1ccc(N2CCCCC2)cc1 ZINC000092096889 193157561 /nfs/dbraw/zinc/15/75/61/193157561.db2.gz CQJBUHDTEFKQQZ-KRWDZBQOSA-N 1 1 301.434 2.387 10 10 DECEMO Cc1cc(O)c(C[N@@H+]2Cc3ccccc3C[C@@H]2C(N)=O)cc1C ZINC000126346747 401690341 /nfs/dbraw/zinc/69/03/41/401690341.db2.gz CSEQUKKQHCGTCP-QGZVFWFLSA-N 1 1 310.397 2.421 10 10 DECEMO Cc1cc(O)c(C[N@H+]2Cc3ccccc3C[C@@H]2C(N)=O)cc1C ZINC000126346747 401690344 /nfs/dbraw/zinc/69/03/44/401690344.db2.gz CSEQUKKQHCGTCP-QGZVFWFLSA-N 1 1 310.397 2.421 10 10 DECEMO CCc1[nH+]ccn1[C@@H]1CCCN(C(=O)c2cccc(O)c2O)C1 ZINC000187076485 402481762 /nfs/dbraw/zinc/48/17/62/402481762.db2.gz PPQVROBUTTYSPL-GFCCVEGCSA-N 1 1 315.373 2.334 10 10 DECEMO C[N@@H+](Cc1cc(F)ccc1O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000180092756 523181102 /nfs/dbraw/zinc/18/11/02/523181102.db2.gz UBKQZMIWDSXYSK-OAHLLOKOSA-N 1 1 316.380 2.422 10 10 DECEMO CCn1cc([C@@H]2C[N@@H+](Cc3cc(C)ccc3O)CCO2)cn1 ZINC000191700645 523467564 /nfs/dbraw/zinc/46/75/64/523467564.db2.gz WWBPNZAQUYOBRE-KRWDZBQOSA-N 1 1 301.390 2.491 10 10 DECEMO CCn1cc([C@@H]2C[N@H+](Cc3cc(OC)ccc3O)CCO2)cn1 ZINC000191708826 523467989 /nfs/dbraw/zinc/46/79/89/523467989.db2.gz ZXTQWMFYKNEXMQ-KRWDZBQOSA-N 1 1 317.389 2.191 10 10 DECEMO CCn1cc([C@@H]2C[N@@H+](Cc3cc(OC)ccc3O)CCO2)cn1 ZINC000191708826 523468000 /nfs/dbraw/zinc/46/80/00/523468000.db2.gz ZXTQWMFYKNEXMQ-KRWDZBQOSA-N 1 1 317.389 2.191 10 10 DECEMO CC[N@H+]1CCC[C@H]1CN(C)C(=O)/C=C/c1ccc(O)c(O)c1 ZINC000181151919 625212155 /nfs/dbraw/zinc/21/21/55/625212155.db2.gz TTWHVQRKTFVAES-KGXGESDWSA-N 1 1 304.390 2.054 10 10 DECEMO CCN(CC)C(=O)[C@H]1CCC[N@H+]1Cc1cccc(OC)c1O ZINC000092510477 684042769 /nfs/dbraw/zinc/04/27/69/684042769.db2.gz OBMHHLXMBVTFLZ-CQSZACIVSA-N 1 1 306.406 2.234 10 10 DECEMO C[C@H]1C[C@H]([N@@H+](C)Cc2ccc(N3CCOCC3)cc2)CCN1C ZINC000093644240 684050646 /nfs/dbraw/zinc/05/06/46/684050646.db2.gz ZNHWGWAXYWPIJE-QFBILLFUSA-N 1 1 317.477 2.438 10 10 DECEMO CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@@H](C(N)=O)CC[C@H]2C)c1O ZINC000129066887 684175665 /nfs/dbraw/zinc/17/56/65/684175665.db2.gz BNKKLBHHNBLZBR-KOLCDFICSA-N 1 1 324.808 2.334 10 10 DECEMO CCCC(=O)N[C@@H]1CCC[N@@H+](Cc2cccc(OC)c2O)C1 ZINC000092708508 185335146 /nfs/dbraw/zinc/33/51/46/185335146.db2.gz NPWMDEZYBDISFL-CQSZACIVSA-N 1 1 306.406 2.282 10 10 DECEMO CN(C)c1noc([C@H]2CCC[N@@H+](Cc3cc(F)ccc3O)C2)n1 ZINC000194926723 529819277 /nfs/dbraw/zinc/81/92/77/529819277.db2.gz MFEPPGDIEXRBGA-NSHDSACASA-N 1 1 320.368 2.360 10 10 DECEMO Cc1cc(C)n(C[C@@H]2C[N@@H+](Cc3cc(C)ccc3O)CCO2)n1 ZINC000122634151 402088399 /nfs/dbraw/zinc/08/83/99/402088399.db2.gz KMZXLPDHHQIJRU-KRWDZBQOSA-N 1 1 315.417 2.415 10 10 DECEMO CC(C)(C)NC(=O)C[N@@H+](Cc1ccccc1O)C[C@H]1CCCO1 ZINC000070976658 402268074 /nfs/dbraw/zinc/26/80/74/402268074.db2.gz ACTVVAFKETTWPU-OAHLLOKOSA-N 1 1 320.433 2.288 10 10 DECEMO CC(C)(C)NC(=O)C[N@H+](Cc1ccccc1O)C[C@H]1CCCO1 ZINC000070976658 402268077 /nfs/dbraw/zinc/26/80/77/402268077.db2.gz ACTVVAFKETTWPU-OAHLLOKOSA-N 1 1 320.433 2.288 10 10 DECEMO C[C@H]([NH2+]Cc1cccnc1-n1cncn1)c1ccc(F)cc1O ZINC000185025396 402318078 /nfs/dbraw/zinc/31/80/78/402318078.db2.gz BFHIGHPKGCRDEN-NSHDSACASA-N 1 1 313.336 2.358 10 10 DECEMO CCc1nnc([C@@H]2C[N@H+](Cc3cc(C)c(C)cc3O)CCO2)[nH]1 ZINC000129184070 522139555 /nfs/dbraw/zinc/13/95/55/522139555.db2.gz MFWKWPLYNPYMEX-HNNXBMFYSA-N 1 1 316.405 2.263 10 10 DECEMO CCc1nnc([C@@H]2C[N@@H+](Cc3cc(C)c(C)cc3O)CCO2)[nH]1 ZINC000129184070 522139561 /nfs/dbraw/zinc/13/95/61/522139561.db2.gz MFWKWPLYNPYMEX-HNNXBMFYSA-N 1 1 316.405 2.263 10 10 DECEMO CCn1cc([C@H]2C[N@@H+](Cc3cccc(C)c3O)CCO2)cn1 ZINC000191695614 523483152 /nfs/dbraw/zinc/48/31/52/523483152.db2.gz OBYBEDOPHKWNGT-MRXNPFEDSA-N 1 1 301.390 2.491 10 10 DECEMO Cc1cnn(C[C@H]2C[N@@H+](Cc3cccc(C)c3O)CCO2)c1 ZINC000180129340 526264995 /nfs/dbraw/zinc/26/49/95/526264995.db2.gz QYQLVLYSIXARFJ-MRXNPFEDSA-N 1 1 301.390 2.107 10 10 DECEMO CC[C@@]1(CO)CCC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000191958214 625552281 /nfs/dbraw/zinc/55/22/81/625552281.db2.gz IXFFOTBZOUVPJC-SFHVURJKSA-N 1 1 304.434 2.260 10 10 DECEMO COc1c(C[N@H+](C)Cc2ccc(N(C)C)cc2)c(C)nn1C ZINC000155186828 648205795 /nfs/dbraw/zinc/20/57/95/648205795.db2.gz KIZGSMZQJYLLCB-UHFFFAOYSA-N 1 1 302.422 2.435 10 10 DECEMO COc1c(C[N@@H+](C)Cc2ccc(N(C)C)cc2)c(C)nn1C ZINC000155186828 648205800 /nfs/dbraw/zinc/20/58/00/648205800.db2.gz KIZGSMZQJYLLCB-UHFFFAOYSA-N 1 1 302.422 2.435 10 10 DECEMO CC[N@H+]1CCC[C@@H]1CN(C)C(=O)/C=C/c1ccc(O)c(O)c1 ZINC000181151898 648568432 /nfs/dbraw/zinc/56/84/32/648568432.db2.gz TTWHVQRKTFVAES-RCQQVGEISA-N 1 1 304.390 2.054 10 10 DECEMO COc1cc(C[N@H+]2CC[C@](O)(C(F)(F)F)C2)c(O)cc1C ZINC000191432538 684428172 /nfs/dbraw/zinc/42/81/72/684428172.db2.gz ZSQGOZCOEJQUEQ-CYBMUJFWSA-N 1 1 305.296 2.208 10 10 DECEMO CCc1nc2n(n1)C[C@H]([NH2+]Cc1c(O)ccc(Cl)c1F)CC2 ZINC000190973563 529751508 /nfs/dbraw/zinc/75/15/08/529751508.db2.gz WNPQLIJXUBAQDR-SECBINFHSA-N 1 1 324.787 2.443 10 10 DECEMO CCOc1cccc(CN2CC[N@@H+](C[C@@H](C)O)[C@@H](CC)C2)c1O ZINC000120714780 401999790 /nfs/dbraw/zinc/99/97/90/401999790.db2.gz OLGATDQDDXFZKE-ZBFHGGJFSA-N 1 1 322.449 2.068 10 10 DECEMO CCOc1cccc(C[N@H+]2CCN(C[C@@H](C)O)[C@@H](CC)C2)c1O ZINC000120714780 401999794 /nfs/dbraw/zinc/99/97/94/401999794.db2.gz OLGATDQDDXFZKE-ZBFHGGJFSA-N 1 1 322.449 2.068 10 10 DECEMO COc1cc(O)c(CN2C[C@H]3CCC[N@H+]3C[C@H]2C)cc1OC ZINC000160270356 402340139 /nfs/dbraw/zinc/34/01/39/402340139.db2.gz FRJDKKNFLPAZAQ-TZMCWYRMSA-N 1 1 306.406 2.078 10 10 DECEMO CC[C@@H]1C[N@@H+](Cc2cc(C)c(C)cc2O)CCN1C[C@H](C)O ZINC000245712144 402481367 /nfs/dbraw/zinc/48/13/67/402481367.db2.gz GFZCVQLVCINGQR-DOTOQJQBSA-N 1 1 306.450 2.286 10 10 DECEMO CC[C@@H]1CN(Cc2cc(C)c(C)cc2O)CC[N@@H+]1C[C@H](C)O ZINC000245712144 402481369 /nfs/dbraw/zinc/48/13/69/402481369.db2.gz GFZCVQLVCINGQR-DOTOQJQBSA-N 1 1 306.450 2.286 10 10 DECEMO CC[C@@H]1CN(Cc2cc(C)c(C)cc2O)CC[N@H+]1C[C@H](C)O ZINC000245712144 402481371 /nfs/dbraw/zinc/48/13/71/402481371.db2.gz GFZCVQLVCINGQR-DOTOQJQBSA-N 1 1 306.450 2.286 10 10 DECEMO CN(C(=O)c1c[nH]nc1[C@H]1CCC[NH2+]C1)c1ccc(F)c(F)c1 ZINC000643485239 407006076 /nfs/dbraw/zinc/00/60/76/407006076.db2.gz APHIWYGAOQTWGK-JTQLQIEISA-N 1 1 320.343 2.432 10 10 DECEMO COc1ccc(O)c(C[N@H+]2C[C@]3(CCOC3)OC(C)(C)C2)c1 ZINC000369550681 534200569 /nfs/dbraw/zinc/20/05/69/534200569.db2.gz MMRPDZYTVADDOB-KRWDZBQOSA-N 1 1 307.390 2.171 10 10 DECEMO COCC[C@H](COC)[NH2+]Cc1cccc(Br)c1O ZINC000311140251 625251326 /nfs/dbraw/zinc/25/13/26/625251326.db2.gz YLIOZMDFFOMNRY-LLVKDONJSA-N 1 1 318.211 2.296 10 10 DECEMO CC[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)/C=C/c1ccc(O)c(O)c1 ZINC000245711590 529408122 /nfs/dbraw/zinc/40/81/22/529408122.db2.gz NFZXUGJUTWHJGI-OSZGCLPASA-N 1 1 316.401 2.196 10 10 DECEMO CC(C)[N@@H+]1C[C@H](NC(=O)NCc2ccc(N(C)C)cc2)[C@@H](C)C1 ZINC000150853298 402001085 /nfs/dbraw/zinc/00/10/85/402001085.db2.gz WZWRYAYYJYLBMM-YOEHRIQHSA-N 1 1 318.465 2.281 10 10 DECEMO CCOCCN1CC[N@@H+](Cc2cccc(OC)c2O)C[C@H]1CC ZINC000121004357 402009939 /nfs/dbraw/zinc/00/99/39/402009939.db2.gz SXZGQVRHDZEVGM-MRXNPFEDSA-N 1 1 322.449 2.334 10 10 DECEMO CCOCC[N@@H+]1CCN(Cc2cccc(OC)c2O)C[C@H]1CC ZINC000121004357 402009942 /nfs/dbraw/zinc/00/99/42/402009942.db2.gz 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/nfs/dbraw/zinc/69/02/94/401690294.db2.gz CSEQUKKQHCGTCP-KRWDZBQOSA-N 1 1 310.397 2.421 10 10 DECEMO CNC(=O)[C@H]1CCC[N@@H+]1Cc1cc(Cl)cc(Cl)c1[O-] ZINC000133590728 401891954 /nfs/dbraw/zinc/89/19/54/401891954.db2.gz ARUQRWICXMUTMO-LLVKDONJSA-N 1 1 303.189 2.409 10 10 DECEMO Oc1cc2c(cc1C[NH+]1CCC(c3ccn[nH]3)CC1)OCO2 ZINC000092810972 402010048 /nfs/dbraw/zinc/01/00/48/402010048.db2.gz JWIAETXXLGGKJQ-UHFFFAOYSA-N 1 1 301.346 2.224 10 10 DECEMO Cc1nnc([C@@H]2C[N@H+](Cc3cc(C)c(C)cc3O)CCO2)[nH]1 ZINC000180109287 402607617 /nfs/dbraw/zinc/60/76/17/402607617.db2.gz SCGULRXIANCMQR-HNNXBMFYSA-N 1 1 302.378 2.009 10 10 DECEMO Cc1nnc([C@@H]2C[N@@H+](Cc3cc(C)c(C)cc3O)CCO2)[nH]1 ZINC000180109287 402607620 /nfs/dbraw/zinc/60/76/20/402607620.db2.gz SCGULRXIANCMQR-HNNXBMFYSA-N 1 1 302.378 2.009 10 10 DECEMO C[C@H]1C[N@H+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)CCS1 ZINC000171686788 402609393 /nfs/dbraw/zinc/60/93/93/402609393.db2.gz YSVWCVLLUSLQDA-AWEZNQCLSA-N 1 1 321.490 2.148 10 10 DECEMO C[C@H]1C[N@@H+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)CCS1 ZINC000171686788 402609395 /nfs/dbraw/zinc/60/93/95/402609395.db2.gz YSVWCVLLUSLQDA-AWEZNQCLSA-N 1 1 321.490 2.148 10 10 DECEMO Oc1cc2c(cc1C[N@H+]1CC[C@H](N3CCOCC3)C1)CCCC2 ZINC000160297667 623316988 /nfs/dbraw/zinc/31/69/88/623316988.db2.gz ULBNQKWMDBHKNC-SFHVURJKSA-N 1 1 316.445 2.178 10 10 DECEMO CCOCCN1CC[N@@H+](Cc2cccc(OC)c2O)C[C@@H]1CC ZINC000121004503 402010198 /nfs/dbraw/zinc/01/01/98/402010198.db2.gz SXZGQVRHDZEVGM-INIZCTEOSA-N 1 1 322.449 2.334 10 10 DECEMO CCOCC[N@@H+]1CCN(Cc2cccc(OC)c2O)C[C@@H]1CC ZINC000121004503 402010199 /nfs/dbraw/zinc/01/01/99/402010199.db2.gz SXZGQVRHDZEVGM-INIZCTEOSA-N 1 1 322.449 2.334 10 10 DECEMO CCOCC[N@H+]1CCN(Cc2cccc(OC)c2O)C[C@@H]1CC ZINC000121004503 402010201 /nfs/dbraw/zinc/01/02/01/402010201.db2.gz SXZGQVRHDZEVGM-INIZCTEOSA-N 1 1 322.449 2.334 10 10 DECEMO Nc1ccc([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 ZINC000584614997 337372684 /nfs/dbraw/zinc/37/26/84/337372684.db2.gz 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