smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[NH2+]C2(Cc3cc(C[NH+]4CCN(c5ccccc5)CC4)on3)COC2)o1 ZINC000067898450 291227005 /nfs/dbraw/zinc/22/70/05/291227005.db2.gz GTVITCKESXWNII-UHFFFAOYSA-N 2 2 422.529 3.000 10 0 HFAELP C[NH+](C)[C@@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1CCC(=O)NCC[NH+]1CCCCC1 ZINC000012455948 558417082 /nfs/dbraw/zinc/41/70/82/558417082.db2.gz ATGBETLJXRKIHH-XZOQPEGZSA-N 3 2 400.611 2.821 10 0 HFAELP C[NH+](C)[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1CCC(=O)NCC[NH+]1CCCCC1 ZINC000012455948 558417085 /nfs/dbraw/zinc/41/70/85/558417085.db2.gz ATGBETLJXRKIHH-XZOQPEGZSA-N 3 2 400.611 2.821 10 0 HFAELP C[NH+](C)Cc1csc(C[NH+]2CCC([NH+]3CCC(C(=O)NC4CC4)CC3)CC2)c1 ZINC000012717057 558455786 /nfs/dbraw/zinc/45/57/86/558455786.db2.gz QWEPOIFXKMSZRZ-UHFFFAOYSA-N 3 2 404.624 2.765 10 0 HFAELP CCOc1c(Br)cc(Br)cc1C[NH2+]CCC[NH2+]CCO ZINC000013733107 558587644 /nfs/dbraw/zinc/58/76/44/558587644.db2.gz DGVKSJCQAVXGOU-UHFFFAOYSA-N 2 2 410.150 2.672 10 0 HFAELP O=C(c1nc2sccn2c1C[NH+]1CCN(c2cc[nH+]cc2)CC1)N1CCCCC1 ZINC000020543036 526919821 /nfs/dbraw/zinc/91/98/21/526919821.db2.gz ATQJWORSYUIYMT-UHFFFAOYSA-N 2 2 410.547 2.739 10 0 HFAELP Cc1cc(Cl)ccc1C[N@H+]1CCC[C@H](n2ncc(N3CC[NH+](C)CC3)cc2=O)C1 ZINC000583621808 560777175 /nfs/dbraw/zinc/77/71/75/560777175.db2.gz VJJLPTKPTWAOIO-FQEVSTJZSA-N 2 2 415.969 2.794 10 0 HFAELP Cc1cc(Cl)ccc1C[N@@H+]1CCC[C@H](n2ncc(N3CC[NH+](C)CC3)cc2=O)C1 ZINC000583621808 560777176 /nfs/dbraw/zinc/77/71/76/560777176.db2.gz VJJLPTKPTWAOIO-FQEVSTJZSA-N 2 2 415.969 2.794 10 0 HFAELP CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](C3CC[NH+](C)CC3)C2)cc1 ZINC000015672313 291215766 /nfs/dbraw/zinc/21/57/66/291215766.db2.gz XDELKSOSHVWGCL-AZUAARDMSA-N 2 2 420.557 2.987 10 0 biogenic HFAELP CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](C3CC[NH+](C)CC3)C2)cc1 ZINC000015672313 291215767 /nfs/dbraw/zinc/21/57/67/291215767.db2.gz XDELKSOSHVWGCL-AZUAARDMSA-N 2 2 420.557 2.987 10 0 biogenic HFAELP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+]2CCCC2)cc1 ZINC000067870755 291220237 /nfs/dbraw/zinc/22/02/37/291220237.db2.gz LROULWDLXQTYTM-BBTUJRGHSA-N 2 2 401.624 2.845 10 0 biogenic HFAELP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C[NH+]2CCCC2)cc1 ZINC000067870755 291220241 /nfs/dbraw/zinc/22/02/41/291220241.db2.gz LROULWDLXQTYTM-BBTUJRGHSA-N 2 2 401.624 2.845 10 0 biogenic HFAELP Cc1nc(N2CC[NH+](C[C@@H](O)COC(C)(C)C)CC2)c(Cc2ccccc2)c(C)[nH+]1 ZINC000036340433 569141656 /nfs/dbraw/zinc/14/16/56/569141656.db2.gz NGNSIUZCMSIZPE-OAQYLSRUSA-N 2 2 412.578 2.982 10 0 HFAELP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)[N@@H+](Cc3ccsc3)C2)n1 ZINC000012053927 558315161 /nfs/dbraw/zinc/31/51/61/558315161.db2.gz CNQBSUDEIFJCSH-MSOLQXFVSA-N 2 2 419.620 2.568 10 0 HFAELP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)[N@H+](Cc3ccsc3)C2)n1 ZINC000012053927 558315163 /nfs/dbraw/zinc/31/51/63/558315163.db2.gz CNQBSUDEIFJCSH-MSOLQXFVSA-N 2 2 419.620 2.568 10 0 HFAELP Cc1nc(N2CC[NH+](C[C@H](O)COC(C)(C)C)CC2)c(Cc2ccccc2)c(C)[nH+]1 ZINC000036340431 569141695 /nfs/dbraw/zinc/14/16/95/569141695.db2.gz NGNSIUZCMSIZPE-NRFANRHFSA-N 2 2 412.578 2.982 10 0 HFAELP CC(C)[NH+]1CCC([N@@H+]2CCN(Cc3cc4c(cc3Cl)OCO4)C[C@H]2CCO)CC1 ZINC000104357623 560850725 /nfs/dbraw/zinc/85/07/25/560850725.db2.gz QVONWAUMVNPUMD-LJQANCHMSA-N 2 2 423.985 2.810 10 0 HFAELP CC(C)[NH+]1CCC([N@H+]2CCN(Cc3cc4c(cc3Cl)OCO4)C[C@H]2CCO)CC1 ZINC000104357623 560850728 /nfs/dbraw/zinc/85/07/28/560850728.db2.gz QVONWAUMVNPUMD-LJQANCHMSA-N 2 2 423.985 2.810 10 0 HFAELP CCCOc1c(Br)cc(C[NH2+]CC[NH2+]CCO)cc1Br ZINC000020967551 558424902 /nfs/dbraw/zinc/42/49/02/558424902.db2.gz ORSTYUHPZHODAH-UHFFFAOYSA-N 2 2 410.150 2.672 10 0 HFAELP Cc1nccnc1-c1cc(=O)[nH]c(-c2cccc(C[N@H+](C)CCn3cc[nH+]c3)c2)n1 ZINC000023310364 527452291 /nfs/dbraw/zinc/45/22/91/527452291.db2.gz FTOLOUCKXTZFTD-UHFFFAOYSA-N 2 2 401.474 2.531 10 0 HFAELP Cc1nccnc1-c1cc(=O)[nH]c(-c2cccc(C[N@@H+](C)CCn3cc[nH+]c3)c2)n1 ZINC000023310364 527452295 /nfs/dbraw/zinc/45/22/95/527452295.db2.gz FTOLOUCKXTZFTD-UHFFFAOYSA-N 2 2 401.474 2.531 10 0 HFAELP CC(C)[NH+]1CCC([N@@H+]2CCN(Cc3cc4c(cc3Cl)OCO4)C[C@@H]2CCO)CC1 ZINC000020452177 568608819 /nfs/dbraw/zinc/60/88/19/568608819.db2.gz QVONWAUMVNPUMD-IBGZPJMESA-N 2 2 423.985 2.810 10 0 HFAELP CC(C)[NH+]1CCC([N@H+]2CCN(Cc3cc4c(cc3Cl)OCO4)C[C@@H]2CCO)CC1 ZINC000020452177 568608821 /nfs/dbraw/zinc/60/88/21/568608821.db2.gz QVONWAUMVNPUMD-IBGZPJMESA-N 2 2 423.985 2.810 10 0 HFAELP C[NH+]1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)c5ccccc5)c43)C2)CC1 ZINC000020503703 575370077 /nfs/dbraw/zinc/37/00/77/575370077.db2.gz ZSIPQSDVAWLKKL-PKOBYXMFSA-N 2 2 406.530 2.614 10 0 biogenic HFAELP C[NH+]1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)c5ccccc5)c43)C2)CC1 ZINC000020503703 575370084 /nfs/dbraw/zinc/37/00/84/575370084.db2.gz ZSIPQSDVAWLKKL-PKOBYXMFSA-N 2 2 406.530 2.614 10 0 biogenic HFAELP c1ccc(CC[N@@H+]2CCc3nc(N4CCN(c5cccc[nH+]5)CC4)ncc3C2)cc1 ZINC000015779633 571264119 /nfs/dbraw/zinc/26/41/19/571264119.db2.gz WDJARAZUJXMPKX-UHFFFAOYSA-N 2 2 400.530 2.799 10 0 HFAELP c1ccc(CC[N@H+]2CCc3nc(N4CCN(c5cccc[nH+]5)CC4)ncc3C2)cc1 ZINC000015779633 571264120 /nfs/dbraw/zinc/26/41/20/571264120.db2.gz WDJARAZUJXMPKX-UHFFFAOYSA-N 2 2 400.530 2.799 10 0 HFAELP Cc1cc(Cl)ccc1C[N@H+]1CCC[C@@H](n2ncc(N3CC[NH+](C)CC3)cc2=O)C1 ZINC000583621809 560777245 /nfs/dbraw/zinc/77/72/45/560777245.db2.gz VJJLPTKPTWAOIO-HXUWFJFHSA-N 2 2 415.969 2.794 10 0 HFAELP Cc1cc(Cl)ccc1C[N@@H+]1CCC[C@@H](n2ncc(N3CC[NH+](C)CC3)cc2=O)C1 ZINC000583621809 560777246 /nfs/dbraw/zinc/77/72/46/560777246.db2.gz VJJLPTKPTWAOIO-HXUWFJFHSA-N 2 2 415.969 2.794 10 0 HFAELP