smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CN1CCN(Cc2ccccc2C(F)(F)F)C[C@@H]1CCO ZINC000022932598 202094751 /nfs/dbraw/zinc/09/47/51/202094751.db2.gz DBWUKIMJRWRTSX-INIZCTEOSA-N 0 3 344.421 3.230 3 0 EGAFHN O[C@H]1CN=C(c2ccc(OC(F)(F)F)cc2)N[C@H]1c1ccccc1 ZINC000028948568 202179580 /nfs/dbraw/zinc/17/95/80/202179580.db2.gz IDAXMZPAWQFAEJ-GJZGRUSLSA-N 0 3 336.313 3.037 1 0 EGAFHN O=S(=O)(c1ccc(F)cc1)c1ccc2c(c1)oc1c2CCNC1 ZINC000073224738 203260546 /nfs/dbraw/zinc/26/05/46/203260546.db2.gz LUVAFCKEZBXAFJ-UHFFFAOYSA-N 0 3 331.368 3.050 1 0 EGAFHN CS(=O)(=O)c1ccc([C@H]2CN3CCC[C@@H]3c3ccccc32)cc1 ZINC000026666178 202146212 /nfs/dbraw/zinc/14/62/12/202146212.db2.gz VWAZBFLLAFBCKP-RTBURBONSA-N 0 3 327.449 3.373 1 0 EGAFHN OCCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026383867 202142575 /nfs/dbraw/zinc/14/25/75/202142575.db2.gz IEIKIDQXGHFLJU-NHCUHLMSSA-N 0 3 340.442 3.012 1 0 EGAFHN CN1Cc2c(NC(=O)CN3CCCC3)cccc2[C@@H](c2ccccc2)C1 ZINC000028219397 202166497 /nfs/dbraw/zinc/16/64/97/202166497.db2.gz YDJJPPIMCFBACU-LJQANCHMSA-N 0 3 349.478 3.298 1 0 EGAFHN CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1OC ZINC000029129663 202181615 /nfs/dbraw/zinc/18/16/15/202181615.db2.gz FUFMKPBBSWMURG-UHFFFAOYSA-N 0 3 334.803 3.220 1 0 EGAFHN COc1cc2c(cc1OC)-c1cc3ccc([O-])c(OC)c3c[n+]1CC2 ZINC000014636435 560223402 /nfs/dbraw/zinc/22/34/02/560223402.db2.gz VQSYXVWEZATIHL-UHFFFAOYSA-O 0 3 338.383 3.082 1 0 biogenic,in-vitro EGAFHN OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026383860 202142381 /nfs/dbraw/zinc/14/23/81/202142381.db2.gz IEIKIDQXGHFLJU-LEWJYISDSA-N 0 3 340.442 3.012 1 0 EGAFHN C[NH+](C)CCCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000028565620 202172196 /nfs/dbraw/zinc/17/21/96/202172196.db2.gz XOMHCAUGPGDGHT-UHFFFAOYSA-N 0 3 339.391 3.496 1 0 EGAFHN N[C@@H](Cc1ccccc1)c1nc2ccc(-c3ccncc3)cc2c(=O)[nH]1 ZINC000095591489 203764983 /nfs/dbraw/zinc/76/49/83/203764983.db2.gz VIOPPLALGHQJHU-SFHVURJKSA-N 0 3 342.402 3.228 1 0 EGAFHN CC(C)N[C@H](O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 ZINC000027102476 202151553 /nfs/dbraw/zinc/15/15/53/202151553.db2.gz NQSBUTKNMCEXFB-HXUWFJFHSA-N 0 3 339.391 3.155 1 0 EGAFHN COc1ccc([C@H](O)C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1 ZINC000028524458 202171499 /nfs/dbraw/zinc/17/14/99/202171499.db2.gz LFUXIUBCWODHDF-QZTJIDSGSA-N 0 3 343.423 3.023 1 0 EGAFHN CCN(CC)C[C@H](c1ccccc1C(F)(F)F)N1CCN(C)CC1 ZINC000028526829 202172581 /nfs/dbraw/zinc/17/25/81/202172581.db2.gz IXSIXHASDGLFGV-QGZVFWFLSA-N 0 3 343.437 3.336 1 0 EGAFHN OC[C@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1 ZINC000053276486 202657132 /nfs/dbraw/zinc/65/71/32/202657132.db2.gz ISCXUVUNFBSOLS-MRXNPFEDSA-N 0 3 329.465 3.173 1 0 EGAFHN OCCN[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 ZINC000103265798 204070013 /nfs/dbraw/zinc/07/00/13/204070013.db2.gz AKEJRIXSVRURDM-SFHVURJKSA-N 0 3 327.815 3.401 1 0 EGAFHN Cc1c(C(=O)O[C@@H](C)C(C)(C)C)c[nH]c1C(=O)O[C@H](C)CN(C)C ZINC000026189853 202140767 /nfs/dbraw/zinc/14/07/67/202140767.db2.gz UCHBPQLCXWYHTN-YPMHNXCESA-N 0 3 338.448 3.021 1 0 EGAFHN OCCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026383863 202142316 /nfs/dbraw/zinc/14/23/16/202142316.db2.gz IEIKIDQXGHFLJU-SFTDATJTSA-N 0 3 340.442 3.012 1 0 EGAFHN CC(C)N[C@@H](O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 ZINC000027102472 202151711 /nfs/dbraw/zinc/15/17/11/202151711.db2.gz NQSBUTKNMCEXFB-FQEVSTJZSA-N 0 3 339.391 3.155 1 0 EGAFHN O=C1NC(CCCN2CC=C(c3ccccc3)CC2)=N[C@@H]2CCC[C@H]12 ZINC000028524103 202171136 /nfs/dbraw/zinc/17/11/36/202171136.db2.gz WIQUOWNSAPQDKI-RBUKOAKNSA-N 0 3 337.467 3.253 1 0 EGAFHN COC(=O)c1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1 ZINC000029133530 202181919 /nfs/dbraw/zinc/18/19/19/202181919.db2.gz FBYDVYUKCVAEAU-WMZOPIPTSA-N 0 3 343.448 3.295 1 0 EGAFHN S=C1N=C2C(=Cc3ccccc3)CNCC2[C@@H](c2ccccc2)N1 ZINC000101679974 204017713 /nfs/dbraw/zinc/01/77/13/204017713.db2.gz MECRQXOKJORTFH-QIPHDZALSA-N 0 3 333.460 3.146 1 0 EGAFHN O=c1nc2c(c3[nH]c(-c4ccccc4F)cn31)CN(CC1CC1)CC2 ZINC000100928853 219112055 /nfs/dbraw/zinc/11/20/55/219112055.db2.gz MPWAPKMGKXJWBD-UHFFFAOYSA-N 0 3 338.386 3.009 1 0 EGAFHN COc1ccncc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1 ZINC000103236339 219273669 /nfs/dbraw/zinc/27/36/69/219273669.db2.gz SKTZUJXBBMFYSO-UHFFFAOYSA-N 0 3 336.395 3.100 1 0 EGAFHN COc1cc2c(cc1OC)C(=O)[C@H](Cc1cccc(CN(C)C)c1)C2 ZINC000040402569 213299199 /nfs/dbraw/zinc/29/91/99/213299199.db2.gz SJOVKGALRUSVEK-QGZVFWFLSA-N 0 3 339.435 3.363 1 0 EGAFHN CN1CCCN(CCn2ccc3cccc(Br)c32)CC1 ZINC000022940006 212338570 /nfs/dbraw/zinc/33/85/70/212338570.db2.gz BRQXDKAJEKLOHW-UHFFFAOYSA-N 0 3 336.277 3.041 1 0 EGAFHN O=C(c1ccc2[nH]ccc2c1)N1CCCSC[C@H]1CN1CCCC1 ZINC000085473221 217674065 /nfs/dbraw/zinc/67/40/65/217674065.db2.gz DCDDCXTVCWUOGN-QGZVFWFLSA-N 0 3 343.496 3.211 1 0 EGAFHN c1c(C2=NC[C@]3(CN4CCC3CC4)O2)c2ccccc2n1CC1CC1 ZINC000013451730 211558556 /nfs/dbraw/zinc/55/85/56/211558556.db2.gz BESMUVURBIHFQF-OAQYLSRUSA-N 0 3 335.451 3.293 1 0 EGAFHN CN1CCN(Cc2cccc(-c3n[nH]c4c3Cc3ccccc3-4)c2)CC1 ZINC000036338887 213085961 /nfs/dbraw/zinc/08/59/61/213085961.db2.gz HIRJLNIMTUEDIZ-UHFFFAOYSA-N 0 3 344.462 3.395 1 0 EGAFHN CN1CCN(Cc2cccc(-c3[nH]nc4c3Cc3ccccc3-4)c2)CC1 ZINC000036338887 213085965 /nfs/dbraw/zinc/08/59/65/213085965.db2.gz HIRJLNIMTUEDIZ-UHFFFAOYSA-N 0 3 344.462 3.395 1 0 EGAFHN CCN(CC)CCN[C@H]1c2cccnc2COc2c(C)cccc21 ZINC000027869848 212581410 /nfs/dbraw/zinc/58/14/10/212581410.db2.gz OAIAEQGIWKLCOB-IBGZPJMESA-N 0 3 325.456 3.303 1 0 EGAFHN COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cccc(CN(C)C)c1)C2 ZINC000040402572 213298469 /nfs/dbraw/zinc/29/84/69/213298469.db2.gz SJOVKGALRUSVEK-KRWDZBQOSA-N 0 3 339.435 3.363 1 0 EGAFHN O=S(=O)(c1ccc2c(c1)oc1c2CCNC1)c1cccc(F)c1 ZINC000073224737 216367277 /nfs/dbraw/zinc/36/72/77/216367277.db2.gz WDRSQVMCYDMWAP-UHFFFAOYSA-N 0 3 331.368 3.050 1 0 EGAFHN COc1ccc(CC2(CO)CCN(Cc3cnc(C)s3)CC2)cc1 ZINC000012456072 211386555 /nfs/dbraw/zinc/38/65/55/211386555.db2.gz ZYTMOFNKFYESOS-UHFFFAOYSA-N 0 3 346.496 3.277 1 0 EGAFHN CN1C2=N[C@@H]3C=CC=C[C@H]3C2=C(N2CCCN(C)CC2)c2ccccc21 ZINC000169301256 530046623 /nfs/dbraw/zinc/04/66/23/530046623.db2.gz MJLWWTBAXVQCHQ-SJLPKXTDSA-N 0 3 346.478 3.008 1 0 EGAFHN CN(C)CCn1c(=O)c2cc(Cl)ccc2nc1-c1ccccc1 ZINC000103218840 219271439 /nfs/dbraw/zinc/27/14/39/219271439.db2.gz JSJWHLNOCKVLRW-UHFFFAOYSA-N 0 3 327.815 3.279 1 0 EGAFHN COC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C(C)C)C[C@@H]2N(C)C1 ZINC000169312023 533075317 /nfs/dbraw/zinc/07/53/17/533075317.db2.gz LTGIFHAPVOBYNS-HFTRVMKXSA-N 0 3 326.440 3.355 1 0 EGAFHN CN1C2=N[C@H]3C=CC=C[C@@H]3C2=C(N2CCCN(C)CC2)c2ccccc21 ZINC000169301254 530046668 /nfs/dbraw/zinc/04/66/68/530046668.db2.gz MJLWWTBAXVQCHQ-WMZOPIPTSA-N 0 3 346.478 3.008 1 0 EGAFHN COc1cc2c(cc1OC)[C@@H](Cc1ccc3c(c1)OCO3)N(C)CC2 ZINC000040556785 213350888 /nfs/dbraw/zinc/35/08/88/213350888.db2.gz MTXCEBJJKJATFS-MRXNPFEDSA-N 0 3 341.407 3.204 1 0 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QTWDTENSOSWCSY-UHFFFAOYSA-N 0 3 339.439 3.209 1 0 EGAFHN COc1ccc(-c2ncc(CN[C@H]3COc4ccccc4C3)cn2)cc1 ZINC000019839681 212074490 /nfs/dbraw/zinc/07/44/90/212074490.db2.gz PVKJBOQMGSEGMI-GOSISDBHSA-N 0 3 347.418 3.246 1 0 EGAFHN COC(=O)N1CCC2(CCN(Cc3ccccc3OC)CC2)CC1 ZINC000003955918 210095851 /nfs/dbraw/zinc/09/58/51/210095851.db2.gz JDMJYQWCTZJELL-UHFFFAOYSA-N 0 3 332.444 3.140 1 0 EGAFHN Cc1cc(N)c2cc(NC(=O)Cc3ccc4c(c3)OCO4)ccc2n1 ZINC000103236374 219273517 /nfs/dbraw/zinc/27/35/17/219273517.db2.gz FIUYSURTKKYEDA-UHFFFAOYSA-N 0 3 335.363 3.035 1 0 EGAFHN C[C@H]1CN2CCN(Cc3ccco3)C[C@H]2C[C@@]1(C)c1cccc(O)c1 ZINC000035075230 213006505 /nfs/dbraw/zinc/00/65/05/213006505.db2.gz RVSPXGKTWMCWAK-YRISNDGFSA-N 0 3 340.467 3.469 1 0 EGAFHN Cc1cccc(CN2CCC(CO)(CCOc3ccccc3)CC2)n1 ZINC000012191784 211315881 /nfs/dbraw/zinc/31/58/81/211315881.db2.gz GKANEGPEUCGCQT-UHFFFAOYSA-N 0 3 340.467 3.434 1 0 EGAFHN COc1cccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)C5CC5)C[C@H]3N4)cc2)c1 ZINC000100101699 219091625 /nfs/dbraw/zinc/09/16/25/219091625.db2.gz WRIKWDSTGKCSSN-AERCQKQUSA-N 0 3 348.446 3.038 1 0 EGAFHN CN(C)[C@H](c1cccc(OCc2ccccc2)c1)C1COCOC1 ZINC000169322983 226543802 /nfs/dbraw/zinc/54/38/02/226543802.db2.gz VOZXFGGIMZDFCI-HXUWFJFHSA-N 0 3 327.424 3.489 1 0 EGAFHN COc1cc(N)c(Cl)cc1C(=O)OCCN1C[C@H](C)C[C@H](C)C1 ZINC000003824992 560189791 /nfs/dbraw/zinc/18/97/91/560189791.db2.gz BUEFUOFMOXJXAR-TXEJJXNPSA-N 0 3 340.851 3.066 1 0 in-vitro EGAFHN CO[C@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(C(C)C)CC2)O1 ZINC000053297650 214175807 /nfs/dbraw/zinc/17/58/07/214175807.db2.gz QHMIVZGEIZAGED-LJQANCHMSA-N 0 3 341.455 3.117 1 0 EGAFHN Cc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)n1 ZINC000066258299 215028446 /nfs/dbraw/zinc/02/84/46/215028446.db2.gz FMTZRGIECSUADZ-UHFFFAOYSA-N 0 3 343.500 3.363 1 0 EGAFHN CC(C)NC(=O)SCC[C@@H](CN(C)C)SC(=O)NC(C)C ZINC000103297110 219286182 /nfs/dbraw/zinc/28/61/82/219286182.db2.gz CDOHXILNNSWYCZ-LBPRGKRZSA-N 0 3 335.539 3.009 1 0 EGAFHN CCN1CCC[C@H](Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1 ZINC000049089760 581098310 /nfs/dbraw/zinc/09/83/10/581098310.db2.gz PSMLCFXRXFWWAG-AWEZNQCLSA-N 0 3 344.480 3.181 1 0 EGAFHN CCN(CC)c1ccc2cc(C(=O)Nc3ccccn3)c(=N)oc2c1 ZINC000004115957 210123791 /nfs/dbraw/zinc/12/37/91/210123791.db2.gz QXYHAXQBJNDURN-UHFFFAOYSA-N 0 3 336.395 3.406 1 0 EGAFHN CCSc1ccc2c3c1cccc3C(=O)N(CCN(C)C)C2=O ZINC000040877118 213395911 /nfs/dbraw/zinc/39/59/11/213395911.db2.gz CPPUCOYMRJRJNK-UHFFFAOYSA-N 0 3 328.437 3.109 1 0 EGAFHN c1ccc(C(Nc2ccnc(N3CCNCC3)n2)c2ccccc2)cc1 ZINC000072125796 216016141 /nfs/dbraw/zinc/01/61/41/216016141.db2.gz PSBOCDRVKVEKLS-UHFFFAOYSA-N 0 3 345.450 3.088 1 0 EGAFHN CN1CC[C@H](c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C1 ZINC000072177318 216065778 /nfs/dbraw/zinc/06/57/78/216065778.db2.gz UEMBANHXOBGHAG-HNNXBMFYSA-N 0 3 340.448 3.297 1 0 EGAFHN COc1ccc([C@@H](O)C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1 ZINC000028524943 212622901 /nfs/dbraw/zinc/62/29/01/212622901.db2.gz LFUXIUBCWODHDF-MSOLQXFVSA-N 0 3 343.423 3.023 1 0 EGAFHN CCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCNCC1 ZINC000101109539 219115782 /nfs/dbraw/zinc/11/57/82/219115782.db2.gz OYHCGPHRDGJFPC-UHFFFAOYSA-N 0 3 330.432 3.490 1 0 EGAFHN COC(=O)N1CCC2(CCCN(Cc3ccccc3OC)C2)CC1 ZINC000003955873 210095758 /nfs/dbraw/zinc/09/57/58/210095758.db2.gz PAJSQIJTMBSDHL-UHFFFAOYSA-N 0 3 332.444 3.140 1 0 EGAFHN O=C1N(c2cc(Cl)cc(Cl)c2)CCN1[C@@H]1CN2CCC1CC2 ZINC000003782637 210074839 /nfs/dbraw/zinc/07/48/39/210074839.db2.gz UPZCJUXKSYTGKU-OAHLLOKOSA-N 0 3 340.254 3.330 1 0 EGAFHN CCOc1ccc(CN2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cn1 ZINC000067561240 215162148 /nfs/dbraw/zinc/16/21/48/215162148.db2.gz UBKDMUHLFXFYLC-PZJWPPBQSA-N 0 3 340.467 3.296 1 0 EGAFHN COc1ccccc1CNC(=O)Nc1ccc2nc(C)cc(N)c2c1 ZINC000103236362 219273678 /nfs/dbraw/zinc/27/36/78/219273678.db2.gz LSFJPPDHCVZFRX-UHFFFAOYSA-N 0 3 336.395 3.456 1 0 EGAFHN COc1ncccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1 ZINC000103236337 219273870 /nfs/dbraw/zinc/27/38/70/219273870.db2.gz PJHLFDHNSCEUHH-UHFFFAOYSA-N 0 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