smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nccn1C[C@H]1CCCN(Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000036752789 494097928 /nfs/dbraw/zinc/09/79/28/494097928.db2.gz XHZRAAVWMWABDG-IBGZPJMESA-N 0 3 372.488 3.079 40 10 FGCBHN Cc1nc([C@@H]2CC[N@H+](Cc3ccc(N4CCCCC4)cc3)C2)cc(=O)[n-]1 ZINC000019285242 494439490 /nfs/dbraw/zinc/43/94/90/494439490.db2.gz BMPYRKALBXBTMQ-GOSISDBHSA-N 0 3 352.482 3.058 40 10 FGCBHN Cc1nc([C@@H]2CC[N@@H+](Cc3ccc(N4CCCCC4)cc3)C2)cc(=O)[n-]1 ZINC000019285242 494439495 /nfs/dbraw/zinc/43/94/95/494439495.db2.gz BMPYRKALBXBTMQ-GOSISDBHSA-N 0 3 352.482 3.058 40 10 FGCBHN COc1ccc(CN2CCCN(c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000012143890 494208086 /nfs/dbraw/zinc/20/80/86/494208086.db2.gz CXKPWWSJMARFSM-UHFFFAOYSA-N 0 3 354.450 3.179 40 10 FGCBHN CC1=NN(c2ccccc2)C(=O)C1=CC1=C(C)NN(c2ccccc2)[C@H]1O ZINC000016607904 204638326 /nfs/dbraw/zinc/63/83/26/204638326.db2.gz RJJJWYYBXXBYMY-IVESEMPJSA-N 0 3 360.417 3.166 40 10 FGCBHN Cc1cc(N2CCCC2)c(F)cc1C[N@H+]1CC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019567047 494449909 /nfs/dbraw/zinc/44/99/09/494449909.db2.gz WRTYTPLZZHEDOP-INIZCTEOSA-N 0 3 370.472 3.116 40 10 FGCBHN Cc1cc(N2CCCC2)c(F)cc1C[N@@H+]1CC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019567047 494449910 /nfs/dbraw/zinc/44/99/10/494449910.db2.gz WRTYTPLZZHEDOP-INIZCTEOSA-N 0 3 370.472 3.116 40 10 FGCBHN COc1ccc(C[N@@H+]2CCC[C@H](n3c4ccccc4oc3=O)C2)c([O-])c1 ZINC000012119194 494205857 /nfs/dbraw/zinc/20/58/57/494205857.db2.gz DKKACYQCUCUJTO-HNNXBMFYSA-N 0 3 354.406 3.146 40 10 FGCBHN COc1ccc(C[N@H+]2CCC[C@H](n3c4ccccc4oc3=O)C2)c([O-])c1 ZINC000012119194 494205860 /nfs/dbraw/zinc/20/58/60/494205860.db2.gz DKKACYQCUCUJTO-HNNXBMFYSA-N 0 3 354.406 3.146 40 10 FGCBHN Cc1cc(C)n(C2CCN(Cc3ccc(N4CCOCC4)c(F)c3)CC2)n1 ZINC000019658361 494453618 /nfs/dbraw/zinc/45/36/18/494453618.db2.gz IRVJVVVISZJBCV-UHFFFAOYSA-N 0 3 372.488 3.313 40 10 FGCBHN COc1ccc(C[NH+]2CCC(c3noc(-c4ccccn4)n3)CC2)c([O-])c1 ZINC000012328196 207364098 /nfs/dbraw/zinc/36/40/98/207364098.db2.gz NPYZEJNDHPATOV-UHFFFAOYSA-N 0 3 366.421 3.225 40 10 FGCBHN COc1ccccc1[C@]1(O)CCC[C@@H]2CN(Cc3ccc(O)c(O)c3)C[C@@H]21 ZINC000019569201 494450221 /nfs/dbraw/zinc/45/02/21/494450221.db2.gz ULRGCDBKRHSJJE-TVTNDZMWSA-N 0 3 369.461 3.226 40 10 FGCBHN CC1=NN(c2ccccc2)C(=O)C1=CC1=C(C)NN(c2ccccc2)[C@@H]1O ZINC000016607902 494396405 /nfs/dbraw/zinc/39/64/05/494396405.db2.gz RJJJWYYBXXBYMY-FMTSCHLSSA-N 0 3 360.417 3.166 40 10 FGCBHN COc1ccc(N2CCN(C[C@@H](O)c3c(C)[nH]c4ccccc43)CC2)cc1 ZINC000019581662 494451249 /nfs/dbraw/zinc/45/12/49/494451249.db2.gz RYEBWJMQXHILMF-OAQYLSRUSA-N 0 3 365.477 3.341 40 10 FGCBHN COc1ccc(CN(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)c(O)c1 ZINC000013994414 220100754 /nfs/dbraw/zinc/10/07/54/220100754.db2.gz OKYMTPDAYBTQLE-SFHVURJKSA-N 0 3 371.433 3.311 40 10 FGCBHN Cc1ccc([O-])c(C[NH+]2CCC3(CC2)Nc2ccccc2C2=NCCN23)c1 ZINC000072327162 494152487 /nfs/dbraw/zinc/15/24/87/494152487.db2.gz FBDWDKYNSWLWNQ-UHFFFAOYSA-N 0 3 362.477 3.181 40 10 FGCBHN Cc1ccc([O-])c(C[NH+]2CCC(c3noc(-c4cnc(C)cn4)n3)CC2)c1 ZINC000012187352 494211678 /nfs/dbraw/zinc/21/16/78/494211678.db2.gz ADISZDHXGMHDRB-UHFFFAOYSA-N 0 3 365.437 3.229 40 10 FGCBHN Cc1nc([C@H]2CC[N@H+](Cc3ccc(N4CCCCC4)cc3)C2)cc(=O)[n-]1 ZINC000019285243 494439978 /nfs/dbraw/zinc/43/99/78/494439978.db2.gz BMPYRKALBXBTMQ-SFHVURJKSA-N 0 3 352.482 3.058 40 10 FGCBHN Cc1nc([C@H]2CC[N@@H+](Cc3ccc(N4CCCCC4)cc3)C2)cc(=O)[n-]1 ZINC000019285243 494439982 /nfs/dbraw/zinc/43/99/82/494439982.db2.gz BMPYRKALBXBTMQ-SFHVURJKSA-N 0 3 352.482 3.058 40 10 FGCBHN COc1ccc(N2CCN(C[C@H](O)c3c(C)[nH]c4ccccc43)CC2)cc1 ZINC000019581665 494451260 /nfs/dbraw/zinc/45/12/60/494451260.db2.gz RYEBWJMQXHILMF-NRFANRHFSA-N 0 3 365.477 3.341 40 10 FGCBHN COc1ccccc1[C@]1(O)CCC[C@H]2CN(Cc3ccc(O)c(O)c3)C[C@@H]21 ZINC000019569206 220273185 /nfs/dbraw/zinc/27/31/85/220273185.db2.gz ULRGCDBKRHSJJE-SGXKBVARSA-N 0 3 369.461 3.226 40 10 FGCBHN COc1ccc(C[N@@H+]2CC[C@H]3COC(=O)N3c3cc(C)ccc3C2)c([O-])c1 ZINC000225489705 497064642 /nfs/dbraw/zinc/06/46/42/497064642.db2.gz FDXSHRAUWLECHP-KRWDZBQOSA-N 0 3 368.433 3.440 40 10 biogenic,in-vitro FGCBHN COc1ccc(C[N@H+]2CC[C@H]3COC(=O)N3c3cc(C)ccc3C2)c([O-])c1 ZINC000225489705 497064646 /nfs/dbraw/zinc/06/46/46/497064646.db2.gz FDXSHRAUWLECHP-KRWDZBQOSA-N 0 3 368.433 3.440 40 10 biogenic,in-vitro FGCBHN Cc1cc(C)n(C2CCN(Cc3ccc(N4CCOCC4)cc3C)CC2)n1 ZINC000019656973 494453560 /nfs/dbraw/zinc/45/35/60/494453560.db2.gz ZBRCFVCAIZBSMX-UHFFFAOYSA-N 0 3 368.525 3.482 40 10 FGCBHN Cc1cc(N2CCCC2)c(C)cc1C[N@H+]1CC[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019567143 220272970 /nfs/dbraw/zinc/27/29/70/220272970.db2.gz RBXWIENUAJQSBS-GOSISDBHSA-N 0 3 366.509 3.285 40 10 FGCBHN Cc1cc(N2CCCC2)c(C)cc1C[N@@H+]1CC[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019567143 220272973 /nfs/dbraw/zinc/27/29/73/220272973.db2.gz RBXWIENUAJQSBS-GOSISDBHSA-N 0 3 366.509 3.285 40 10 FGCBHN COc1ccc(C[NH+]2CCC(c3noc(-c4ccncc4)n3)CC2)c([O-])c1 ZINC000012328199 494225795 /nfs/dbraw/zinc/22/57/95/494225795.db2.gz WEMBKUGSBXGPOK-UHFFFAOYSA-N 0 3 366.421 3.225 40 10 FGCBHN COc1ccc(CN(Cc2ccc3c(c2)OCO3)C[C@H]2CCCO2)c(O)c1 ZINC000013994415 220101384 /nfs/dbraw/zinc/10/13/84/220101384.db2.gz OKYMTPDAYBTQLE-GOSISDBHSA-N 0 3 371.433 3.311 40 10 FGCBHN COc1ccccc1-c1nnc([C@H]2CC[N@H+](Cc3ccccc3[O-])C2)o1 ZINC000049170046 221020590 /nfs/dbraw/zinc/02/05/90/221020590.db2.gz LAQKSCCPEFKASB-HNNXBMFYSA-N 0 3 351.406 3.440 40 10 biogenic,in-vitro FGCBHN COc1ccccc1-c1nnc([C@H]2CC[N@@H+](Cc3ccccc3[O-])C2)o1 ZINC000049170046 221020592 /nfs/dbraw/zinc/02/05/92/221020592.db2.gz LAQKSCCPEFKASB-HNNXBMFYSA-N 0 3 351.406 3.440 40 10 biogenic,in-vitro FGCBHN Cc1nccn1C[C@@H]1CCCN(Cc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000036752786 494097883 /nfs/dbraw/zinc/09/78/83/494097883.db2.gz XHZRAAVWMWABDG-LJQANCHMSA-N 0 3 372.488 3.079 40 10 FGCBHN Cc1cc(N2CCCC2)c(F)cc1C[N@H+]1CC[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019567045 494450677 /nfs/dbraw/zinc/45/06/77/494450677.db2.gz WRTYTPLZZHEDOP-MRXNPFEDSA-N 0 3 370.472 3.116 40 10 FGCBHN Cc1cc(N2CCCC2)c(F)cc1C[N@@H+]1CC[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019567045 494450678 /nfs/dbraw/zinc/45/06/78/494450678.db2.gz WRTYTPLZZHEDOP-MRXNPFEDSA-N 0 3 370.472 3.116 40 10 FGCBHN CN(C)CCN(Cc1ccncc1)Cc1ccc(N2CCCC2)c(F)c1 ZINC000019582708 494451651 /nfs/dbraw/zinc/45/16/51/494451651.db2.gz BUHHWQYXUSMOPS-UHFFFAOYSA-N 0 3 356.489 3.385 40 10 FGCBHN COc1ccc(C[N@@H+]2CCC[C@@H](n3c4ccccc4oc3=O)C2)c([O-])c1 ZINC000012119191 207339501 /nfs/dbraw/zinc/33/95/01/207339501.db2.gz DKKACYQCUCUJTO-OAHLLOKOSA-N 0 3 354.406 3.146 40 10 FGCBHN COc1ccc(C[N@H+]2CCC[C@@H](n3c4ccccc4oc3=O)C2)c([O-])c1 ZINC000012119191 207339505 /nfs/dbraw/zinc/33/95/05/207339505.db2.gz DKKACYQCUCUJTO-OAHLLOKOSA-N 0 3 354.406 3.146 40 10 FGCBHN CN(C)c1ccc(CN2CCC3(CN(Cc4ccccc4)C3=O)CC2)cc1 ZINC000096202907 222074982 /nfs/dbraw/zinc/07/49/82/222074982.db2.gz MHZVVQOHFCJMAT-UHFFFAOYSA-N 0 3 363.505 3.377 40 10 FGCBHN COc1ccc(N2CCN(c3c(N)cnc4ccccc43)CC2)c(OC)c1 ZINC000001699193 132382217 /nfs/dbraw/zinc/38/22/17/132382217.db2.gz WKAQOHVOXNJWDY-UHFFFAOYSA-N 0 3 364.449 3.161 40 10 FGCBHN Cc1cc(C)n(C2CCN(Cc3ccc(N4CCOCC4)cc3)CC2)n1 ZINC000019657003 494454134 /nfs/dbraw/zinc/45/41/34/494454134.db2.gz RXLQBUDDKFRRTN-UHFFFAOYSA-N 0 3 354.498 3.174 40 10 FGCBHN CC1=NN(c2ccccc2)C(=O)C1=CC1=C(C)NN(c2ccccc2)[C@H]1O ZINC000016607900 211165205 /nfs/dbraw/zinc/16/52/05/211165205.db2.gz RJJJWYYBXXBYMY-PLKVUOPHSA-N 0 3 360.417 3.166 40 10 FGCBHN COc1ccccc1[C@]1(O)CCC[C@@H]2CN(Cc3ccc(O)c(O)c3)C[C@H]21 ZINC000248258461 496975503 /nfs/dbraw/zinc/97/55/03/496975503.db2.gz ULRGCDBKRHSJJE-RADWXHQJSA-N 0 3 369.461 3.226 40 10 FGCBHN O=c1cc(C2CC[NH+](Cc3ccccc3O)CC2)nc(-c2cccnc2)[n-]1 ZINC000072392740 494161744 /nfs/dbraw/zinc/16/17/44/494161744.db2.gz WVYYYVKNISWLJY-UHFFFAOYSA-N 0 3 362.433 3.329 40 10 FGCBHN CC1=NN(c2ccccc2)C(=O)C1=CC1=C(C)NN(c2ccccc2)[C@@H]1O ZINC000016607906 220189201 /nfs/dbraw/zinc/18/92/01/220189201.db2.gz RJJJWYYBXXBYMY-MBKBOMKDSA-N 0 3 360.417 3.166 40 10 FGCBHN COc1ccccc1[C@]1(O)CCC[C@H]2CN(Cc3ccc(O)c(O)c3)C[C@H]21 ZINC000248258459 496976139 /nfs/dbraw/zinc/97/61/39/496976139.db2.gz ULRGCDBKRHSJJE-AQOAWAETSA-N 0 3 369.461 3.226 40 10 FGCBHN O=C1CCCC[C@@H]2[C@H](CCN2Cc2ccc(N3CCCCC3)cc2F)N1 ZINC000019713232 494456609 /nfs/dbraw/zinc/45/66/09/494456609.db2.gz MDFRBFBDDCJUDG-VQTJNVASSA-N 0 3 359.489 3.449 40 10 FGCBHN Cc1cc(N2CCCC2)c(C)cc1C[N@H+]1CC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019567146 220274647 /nfs/dbraw/zinc/27/46/47/220274647.db2.gz RBXWIENUAJQSBS-SFHVURJKSA-N 0 3 366.509 3.285 40 10 FGCBHN Cc1cc(N2CCCC2)c(C)cc1C[N@@H+]1CC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000019567146 220274651 /nfs/dbraw/zinc/27/46/51/220274651.db2.gz RBXWIENUAJQSBS-SFHVURJKSA-N 0 3 366.509 3.285 40 10 FGCBHN CN1CCCc2cc(CN3CCC(CC(=O)N4CCCC4)CC3)ccc21 ZINC000019748469 494458242 /nfs/dbraw/zinc/45/82/42/494458242.db2.gz GJXQNYJKPWZIQM-UHFFFAOYSA-N 0 3 355.526 3.294 40 10 FGCBHN