smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCOC(=O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000004247141 204034601 /nfs/dbraw/zinc/03/46/01/204034601.db2.gz PUGAVPFRIVQGLM-KAMYIIQDSA-N 0 3 382.482 2.522 40 10 GFCBHN CC1(C)[C@H](Cc2cc(CN3CCOCC3)on2)C[C@@H]1[NH2+]Cc1ccccc1[O-] ZINC000067890103 204259817 /nfs/dbraw/zinc/25/98/17/204259817.db2.gz DZMKHTARWZIVKE-UTKZUKDTSA-N 0 3 385.508 2.959 40 10 biogenic,in-vitro GFCBHN COc1ccc(O)c(C[NH+]2CCC(c3cc(=O)[n-]c(N4CCCC4)n3)CC2)c1 ZINC000019551475 204652814 /nfs/dbraw/zinc/65/28/14/204652814.db2.gz IBKMDADPMXBQDB-UHFFFAOYSA-N 0 3 384.480 2.876 40 10 GFCBHN Fc1cc(CN2CCC[C@H](c3nnc4n3CCNC4)C2)ccc1N1CCCC1 ZINC000019711033 571035283 /nfs/dbraw/zinc/03/52/83/571035283.db2.gz FFEJNTCESNGZFH-KRWDZBQOSA-N 0 3 384.503 2.500 40 10 GFCBHN CN1CCCc2cc(CN3CCC[C@H](NC(=O)c4cnccn4)CC3)ccc21 ZINC000072345711 136168826 /nfs/dbraw/zinc/16/88/26/136168826.db2.gz NPSSBYVOYVWMTR-IBGZPJMESA-N 0 3 379.508 2.644 40 10 GFCBHN CNC(=O)c1ccc([C@@H]2CCCN2Cc2ccc(N3CCOCC3)cc2)nc1C ZINC000019710145 207151983 /nfs/dbraw/zinc/15/19/83/207151983.db2.gz OHYAMFJUSRDXKI-QFIPXVFZSA-N 0 3 394.519 2.923 40 10 GFCBHN CN(C)c1ccc(CN2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C2)cc1 ZINC000096245399 208294746 /nfs/dbraw/zinc/29/47/46/208294746.db2.gz OSEMCSYOPGKDFZ-KDURUIRLSA-N 0 3 385.533 2.505 40 10 GFCBHN OCCN1CCN([C@H](c2ccc(F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000020507285 207199028 /nfs/dbraw/zinc/19/90/28/207199028.db2.gz WGPXCYGLFNPZSE-OAQYLSRUSA-N 0 3 381.451 2.779 40 10 GFCBHN COc1cccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[n-]c(N4CCCCC4)n3)C2)c1O ZINC000019567197 207137079 /nfs/dbraw/zinc/13/70/79/207137079.db2.gz QYWSKEUQDRFMNE-MRXNPFEDSA-N 0 3 398.507 2.854 40 10 GFCBHN COc1cccc(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(N4CCCCC4)n3)C2)c1O ZINC000019567197 207137081 /nfs/dbraw/zinc/13/70/81/207137081.db2.gz QYWSKEUQDRFMNE-MRXNPFEDSA-N 0 3 398.507 2.854 40 10 GFCBHN CN(C)c1ccc(CN2C[C@@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C2)cc1 ZINC000096081038 208261202 /nfs/dbraw/zinc/26/12/02/208261202.db2.gz QFCIEQKELPUOLF-NHCUHLMSSA-N 0 3 399.560 2.646 40 10 GFCBHN COc1cc(N2CCOCC2)c(OC)cc1CN1CC[C@@](O)(c2ccccc2)C1 ZINC000019594919 207143469 /nfs/dbraw/zinc/14/34/69/207143469.db2.gz OLRWNLSRKLIPTL-QHCPKHFHSA-N 0 3 398.503 2.634 40 10 GFCBHN CN(C)CCOC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000005376020 551097556 /nfs/dbraw/zinc/09/75/56/551097556.db2.gz AIPNTJMWOZFGBP-KAMYIIQDSA-N 0 3 382.482 2.522 40 10 GFCBHN Cc1cc(CN2CCC(c3nnc4n3CCNC4)CC2)ccc1N1CCCC1 ZINC000019711172 210286350 /nfs/dbraw/zinc/28/63/50/210286350.db2.gz BPFXEXIXLJNYPY-UHFFFAOYSA-N 0 3 380.540 2.670 40 10 GFCBHN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)OCCN(C)C)C1=O ZINC000005376115 570436274 /nfs/dbraw/zinc/43/62/74/570436274.db2.gz VBGLRBJHRRZRNT-YUTYINLDSA-N 0 3 390.530 2.939 40 10 GFCBHN CN1CCCc2cc(CN3CCC[C@@H](NC(=O)c4cnccn4)CC3)ccc21 ZINC000019749083 570898774 /nfs/dbraw/zinc/89/87/74/570898774.db2.gz NPSSBYVOYVWMTR-LJQANCHMSA-N 0 3 379.508 2.644 40 10 GFCBHN Fc1cc(CN2CCC[C@@H](c3nnc4n3CCNC4)C2)ccc1N1CCCC1 ZINC000019711032 210286371 /nfs/dbraw/zinc/28/63/71/210286371.db2.gz FFEJNTCESNGZFH-QGZVFWFLSA-N 0 3 384.503 2.500 40 10 GFCBHN Cc1nc([C@@H]2CCCN2Cc2ccc(N3CCOCC3)cc2)ccc1C(N)=O ZINC000019709055 210284386 /nfs/dbraw/zinc/28/43/86/210284386.db2.gz QLNSIZDWJGUYIE-NRFANRHFSA-N 0 3 380.492 2.663 40 10 GFCBHN CN(C)c1ccc(CN2C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H]3C2)cc1 ZINC000096081037 222376321 /nfs/dbraw/zinc/37/63/21/222376321.db2.gz QFCIEQKELPUOLF-SFTDATJTSA-N 0 3 399.560 2.646 40 10 GFCBHN CC1(C)CN(C(=O)c2ccccc2)C[C@@H]2CN(Cc3ccccc3O)CCN21 ZINC000253396182 212136087 /nfs/dbraw/zinc/13/60/87/212136087.db2.gz DHAOXVHKSWMXNM-FQEVSTJZSA-N 0 3 379.504 2.813 40 10 biogenic,in-vitro GFCBHN CN(C)c1ccc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc1Br ZINC000409349721 529775141 /nfs/dbraw/zinc/77/51/41/529775141.db2.gz VZQOMEDJHCUBDX-GQCTYLIASA-N 0 3 381.186 2.795 40 10 GFCBHN CN(C)c1ccc(CN2C[C@@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H]3C2)cc1 ZINC000096081036 222377197 /nfs/dbraw/zinc/37/71/97/222377197.db2.gz QFCIEQKELPUOLF-OYRHEFFESA-N 0 3 399.560 2.646 40 10 GFCBHN CN1CCN(c2ccc(CNC(=O)c3ccc(Cn4ccnc4)cc3)cc2)CC1 ZINC000222779832 536421506 /nfs/dbraw/zinc/42/15/06/536421506.db2.gz IMBAOYAGEWXKKV-UHFFFAOYSA-N 0 3 389.503 2.613 40 10 GFCBHN CNC(=O)c1ccc([C@H]2CCCN2Cc2ccc(N3CCOCC3)cc2)nc1C ZINC000019710146 571034041 /nfs/dbraw/zinc/03/40/41/571034041.db2.gz OHYAMFJUSRDXKI-JOCHJYFZSA-N 0 3 394.519 2.923 40 10 GFCBHN CNC(=O)c1cn(C)nc1CC1CCN(Cc2ccc(N3CCCC3)cc2)CC1 ZINC000019756363 570216378 /nfs/dbraw/zinc/21/63/78/570216378.db2.gz KYCLOFFEXVABOO-UHFFFAOYSA-N 0 3 395.551 2.835 40 10 GFCBHN C[C@@]1(O)CCN(Cc2ccccc2O)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CC1 ZINC000604383279 570354154 /nfs/dbraw/zinc/35/41/54/570354154.db2.gz ROGMHDYHLMUVFC-QNWVGRARSA-N 0 3 380.488 2.985 40 10 biogenic,in-vitro GFCBHN OCCN1CCN([C@@H](c2ccc(F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000020507283 570521366 /nfs/dbraw/zinc/52/13/66/570521366.db2.gz WGPXCYGLFNPZSE-NRFANRHFSA-N 0 3 381.451 2.779 40 10 GFCBHN COc1cccc(C[N@@H+]2CCC[C@H](c3cc(=O)[n-]c(N4CCCCC4)n3)C2)c1O ZINC000019567199 207136201 /nfs/dbraw/zinc/13/62/01/207136201.db2.gz QYWSKEUQDRFMNE-INIZCTEOSA-N 0 3 398.507 2.854 40 10 GFCBHN COc1cccc(C[N@H+]2CCC[C@H](c3cc(=O)[n-]c(N4CCCCC4)n3)C2)c1O ZINC000019567199 207136204 /nfs/dbraw/zinc/13/62/04/207136204.db2.gz QYWSKEUQDRFMNE-INIZCTEOSA-N 0 3 398.507 2.854 40 10 GFCBHN Cc1nc([C@H]2CCCN2Cc2ccc(N3CCOCC3)cc2)ccc1C(N)=O ZINC000019709056 207149647 /nfs/dbraw/zinc/14/96/47/207149647.db2.gz QLNSIZDWJGUYIE-OAQYLSRUSA-N 0 3 380.492 2.663 40 10 GFCBHN Cc1cnc(C(=O)N[C@@H]2CCCN(Cc3ccc4c(c3)CCCN4C)CC2)cn1 ZINC000019745558 207157021 /nfs/dbraw/zinc/15/70/21/207157021.db2.gz OSQKXMKQIVUYEZ-HXUWFJFHSA-N 0 3 393.535 2.952 40 10 GFCBHN CC1(C)CN(C(=O)c2ccccc2F)C[C@@H]2CN(Cc3ccccc3O)CCN21 ZINC000253401567 206283558 /nfs/dbraw/zinc/28/35/58/206283558.db2.gz NHLHONICZJAUEB-SFHVURJKSA-N 0 3 397.494 2.952 40 10 biogenic,in-vitro GFCBHN Cc1cnc(C(=O)N[C@H]2CCCN(Cc3ccc4c(c3)CCCN4C)CC2)cn1 ZINC000072345712 136168686 /nfs/dbraw/zinc/16/86/86/136168686.db2.gz OSQKXMKQIVUYEZ-FQEVSTJZSA-N 0 3 393.535 2.952 40 10 GFCBHN CC(=O)NCCn1nc([C@H]2CC[N@H+](Cc3cc(C)ccc3[O-])C2)c2cccnc21 ZINC000019133272 207104058 /nfs/dbraw/zinc/10/40/58/207104058.db2.gz HRILOQHOXLGDIE-KRWDZBQOSA-N 0 3 393.491 2.571 40 10 GFCBHN CC(=O)NCCn1nc([C@H]2CC[N@@H+](Cc3cc(C)ccc3[O-])C2)c2cccnc21 ZINC000019133272 207104064 /nfs/dbraw/zinc/10/40/64/207104064.db2.gz HRILOQHOXLGDIE-KRWDZBQOSA-N 0 3 393.491 2.571 40 10 GFCBHN COc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)cc1CO ZINC000019559397 207134630 /nfs/dbraw/zinc/13/46/30/207134630.db2.gz XFBFEHSZGYTTKB-XLIONFOSSA-N 0 3 376.403 2.575 40 10 GFCBHN CN(C)CCOC(=O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000005376095 209590649 /nfs/dbraw/zinc/59/06/49/209590649.db2.gz CRHPGKHDQUHQIV-ZLRVCTSNSA-N 0 3 376.503 2.549 40 10 GFCBHN CN(C)c1ccc(CN[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)cc1 ZINC000003841813 560190155 /nfs/dbraw/zinc/19/01/55/560190155.db2.gz GIBJUQJEGXERJN-DOIPELPJSA-N 0 3 397.475 2.626 40 10 biogenic,in-vitro GFCBHN CN(C)c1ccc(CN2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C2)cc1 ZINC000096245400 570223972 /nfs/dbraw/zinc/22/39/72/570223972.db2.gz OSEMCSYOPGKDFZ-OALUTQOASA-N 0 3 385.533 2.505 40 10 GFCBHN CN(C)CCOC(=O)CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000005376103 570436349 /nfs/dbraw/zinc/43/63/49/570436349.db2.gz UKGVCIANJDMFAU-RKQKHZQPSA-N 0 3 390.530 2.939 40 10 GFCBHN CN(C)c1ccc(CN2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C2)cc1 ZINC000096245401 570224044 /nfs/dbraw/zinc/22/40/44/570224044.db2.gz OSEMCSYOPGKDFZ-RTBURBONSA-N 0 3 385.533 2.505 40 10 GFCBHN COc1ccc2nc3cc(Cl)ccc3c(NN3CCN(CCO)CC3)c2c1 ZINC000005389871 570437082 /nfs/dbraw/zinc/43/70/82/570437082.db2.gz VCXLXTMGYMXSCK-UHFFFAOYSA-N 0 3 386.883 2.987 40 10 GFCBHN COc1ccc2[nH]c3cc(Cl)ccc3c(=NN3CCN(CCO)CC3)c2c1 ZINC000005389871 570437084 /nfs/dbraw/zinc/43/70/84/570437084.db2.gz VCXLXTMGYMXSCK-UHFFFAOYSA-N 0 3 386.883 2.987 40 10 GFCBHN COc1cc(N2CCOCC2)c(OC)cc1CN1CC[C@](O)(c2ccccc2)C1 ZINC000019594921 571021114 /nfs/dbraw/zinc/02/11/14/571021114.db2.gz OLRWNLSRKLIPTL-HSZRJFAPSA-N 0 3 398.503 2.634 40 10 GFCBHN CC(=O)NCCn1nc([C@@H]2CC[N@H+](Cc3cc(C)ccc3[O-])C2)c2cccnc21 ZINC000019133268 221399122 /nfs/dbraw/zinc/39/91/22/221399122.db2.gz HRILOQHOXLGDIE-QGZVFWFLSA-N 0 3 393.491 2.571 40 10 GFCBHN CC(=O)NCCn1nc([C@@H]2CC[N@@H+](Cc3cc(C)ccc3[O-])C2)c2cccnc21 ZINC000019133268 221399125 /nfs/dbraw/zinc/39/91/25/221399125.db2.gz HRILOQHOXLGDIE-QGZVFWFLSA-N 0 3 393.491 2.571 40 10 GFCBHN