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]1CN(C)[C@@H](C)CN1c1nc2ccccc2nc1[N-]S(=O)(=O)c1cccs1 ZINC001164636476 719238887 /nfs/dbraw/zinc/23/88/87/719238887.db2.gz TUWSCDWGBIDRFK-UONOGXRCSA-N -1 1 417.560 3.021 20 0 HGADMM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1csc(-c2ccsc2)n1 ZINC000426757098 1126088200 /nfs/dbraw/zinc/08/82/00/1126088200.db2.gz NQIMWINLSRZSJG-LLVKDONJSA-N -1 1 402.423 3.330 20 0 HGADMM CCc1cc[n+](C(C(=S)NC2CCC2)C([O-])=C2N=C(C)C(C(=O)[O-])=C2C)cc1 ZINC001597489433 988010759 /nfs/dbraw/zinc/01/07/59/988010759.db2.gz KEIXIOIMTYNFDG-UHFFFAOYSA-O -1 1 400.524 3.380 20 0 HGADMM C[C@H]1CN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)[C@@H](C)CN1C ZINC001164636470 719237238 /nfs/dbraw/zinc/23/72/38/719237238.db2.gz TUWSCDWGBIDRFK-KBPBESRZSA-N -1 1 417.560 3.021 20 0 HGADMM COc1ccccc1[C@H](CNC(=O)N[C@H](C(=O)[O-])C1CCCCC1)N1CCCC1 ZINC000780347427 939108008 /nfs/dbraw/zinc/10/80/08/939108008.db2.gz LYYSKIJGMPPFFC-ICSRJNTNSA-N -1 1 403.523 3.165 20 0 HGADMM COc1ccccc1[C@H](CNC(=O)NC1(C(=O)[O-])CCCCC1)N1CCCCC1 ZINC000780452549 939123759 /nfs/dbraw/zinc/12/37/59/939123759.db2.gz WNKCKVQTHLIXSB-SFHVURJKSA-N -1 1 403.523 3.309 20 0 HGADMM O=C([O-])C1(NC(=O)N[C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C2)CCCCC1 ZINC000780575060 939136662 /nfs/dbraw/zinc/13/66/62/939136662.db2.gz LEJJDYWTBHBZQN-INIZCTEOSA-N -1 1 413.440 3.366 20 0 HGADMM Cc1ccc(-c2cc(C(=O)N[C@@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)on2)cc1 ZINC001123371855 939821516 /nfs/dbraw/zinc/82/15/16/939821516.db2.gz CXHWSIJNNZMCNC-DEOSSOPVSA-N -1 1 419.481 3.499 20 0 HGADMM C[C@@H]1CN(Cc2ccc(CNC(=O)N[C@H](C(=O)[O-])C3CCCCC3)cc2)C[C@H](C)O1 ZINC000780392851 939115146 /nfs/dbraw/zinc/11/51/46/939115146.db2.gz SEGWVHCIICDZBK-FVJLSDCUSA-N -1 1 417.550 3.129 20 0 HGADMM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(F)cc1Br ZINC000426757429 1126088126 /nfs/dbraw/zinc/08/81/26/1126088126.db2.gz OTMGCDBEZQNYRV-LLVKDONJSA-N -1 1 410.165 3.047 20 0 HGADMM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(F)cc1Br ZINC000426757430 1126088194 /nfs/dbraw/zinc/08/81/94/1126088194.db2.gz OTMGCDBEZQNYRV-NSHDSACASA-N -1 1 410.165 3.047 20 0 HGADMM COc1ccc([C@H](NC(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)C(=O)[O-])c(OC)c1 ZINC000569183859 939372912 /nfs/dbraw/zinc/37/29/12/939372912.db2.gz DMPRXHCCMSWCCG-HNNXBMFYSA-N -1 1 420.372 3.465 20 0 HGADMM Cc1ccc(CN[C@H](Cn2ccc(C(F)(F)F)n2)C(=O)[O-])c(Br)c1 ZINC000426754651 1126087644 /nfs/dbraw/zinc/08/76/44/1126087644.db2.gz RYWYOSUSCYSRDC-GFCCVEGCSA-N -1 1 406.202 3.216 20 0 HGADMM C[C@@H]1CN(Cc2ccc(CNC(=O)N[C@@H](C(=O)[O-])C3CCCCC3)cc2)C[C@@H](C)O1 ZINC000780392850 939115054 /nfs/dbraw/zinc/11/50/54/939115054.db2.gz SEGWVHCIICDZBK-CBGDNZLLSA-N -1 1 417.550 3.129 20 0 HGADMM O=C([O-])[C@@H](Cc1cccc(Cl)c1)NCc1cn(-c2ccc(F)c(Cl)c2)nn1 ZINC000426744337 1126086097 /nfs/dbraw/zinc/08/60/97/1126086097.db2.gz CNIHTDGOZDZTEL-QGZVFWFLSA-N -1 1 409.248 3.499 20 0 HGADMM O=C([O-])[C@@H](NC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000780353872 939108523 /nfs/dbraw/zinc/10/85/23/939108523.db2.gz JLHLYGHMOVMGNF-IBGZPJMESA-N -1 1 401.894 3.430 20 0 HGADMM O=C([O-])C1(NC(=O)N[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C2)CCCCC1 ZINC000780575061 939136577 /nfs/dbraw/zinc/13/65/77/939136577.db2.gz LEJJDYWTBHBZQN-MRXNPFEDSA-N -1 1 413.440 3.366 20 0 HGADMM O=C([O-])[C@H](Cc1ccccc1)NCc1ncc(Br)cc1Br ZINC000426682006 1126081471 /nfs/dbraw/zinc/08/14/71/1126081471.db2.gz DQRAKGAHYVCOLR-ZDUSSCGKSA-N -1 1 414.097 3.392 20 0 HGADMM Cc1cc(C)cc(-n2ncc(CN[C@H](Cc3c(F)cccc3Cl)C(=O)[O-])n2)c1 ZINC000756377958 1126107815 /nfs/dbraw/zinc/10/78/15/1126107815.db2.gz BSIUEEQVRSZFPG-LJQANCHMSA-N -1 1 402.857 3.462 20 0 HGADMM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1csc(-c2cccs2)n1 ZINC000426721185 1126082211 /nfs/dbraw/zinc/08/22/11/1126082211.db2.gz AIMMEELVSIFJPY-JTQLQIEISA-N -1 1 402.423 3.330 20 0 HGADMM O=C([O-])[C@H](Cc1cccc(Cl)c1)NCc1cn(-c2ccc(F)cc2Cl)nn1 ZINC000426735177 1126084769 /nfs/dbraw/zinc/08/47/69/1126084769.db2.gz SCUWGLGBDHTZIR-INIZCTEOSA-N -1 1 409.248 3.499 20 0 HGADMM COc1cc(Cl)c(CN[C@H](Cn2ccc(C(F)(F)F)n2)C(=O)[O-])cc1Cl ZINC000426756808 1126088108 /nfs/dbraw/zinc/08/81/08/1126088108.db2.gz ARJMYYSUPBMVKO-LLVKDONJSA-N -1 1 412.195 3.460 20 0 HGADMM Cc1cc(C)cc(-n2ncc(CN[C@@H](Cc3c(F)cccc3Cl)C(=O)[O-])n2)c1 ZINC000756377957 1126107893 /nfs/dbraw/zinc/10/78/93/1126107893.db2.gz BSIUEEQVRSZFPG-IBGZPJMESA-N -1 1 402.857 3.462 20 0 HGADMM COc1ccc([C@@H](NC(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)C(=O)[O-])c(OC)c1 ZINC000569183861 939372874 /nfs/dbraw/zinc/37/28/74/939372874.db2.gz DMPRXHCCMSWCCG-OAHLLOKOSA-N -1 1 420.372 3.465 20 0 HGADMM O=C([O-])[C@H](NC(=O)Nc1ccc2nc(C(F)F)[nH]c2c1)c1ccc2c(c1)CCO2 ZINC000580511001 939771004 /nfs/dbraw/zinc/77/10/04/939771004.db2.gz FBMNUWJUKDOGOC-OAHLLOKOSA-N -1 1 402.357 3.383 20 0 HGADMM COc1ccc([C@@H](CNC(=O)N[C@@H](C(=O)[O-])c2ccccc2)N2CCCCC2)cc1 ZINC000780344367 939107268 /nfs/dbraw/zinc/10/72/68/939107268.db2.gz OZRVKKNQHINIKC-NHCUHLMSSA-N -1 1 411.502 3.347 20 0 HGADMM CCCc1nc(C)c(C(=O)N[C@@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)s1 ZINC001263627941 939828033 /nfs/dbraw/zinc/82/80/33/939828033.db2.gz CCCPFKQHHLTKGK-NRFANRHFSA-N -1 1 401.532 3.253 20 0 HGADMM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1csc(-c2ccsc2)n1 ZINC000426757099 1126088181 /nfs/dbraw/zinc/08/81/81/1126088181.db2.gz NQIMWINLSRZSJG-NSHDSACASA-N -1 1 402.423 3.330 20 0 HGADMM O=S(=O)([N-]c1cccc(F)c1)c1cccnc1N1CCN(C2CCCC2)CC1 ZINC001165031583 721860898 /nfs/dbraw/zinc/86/08/98/721860898.db2.gz CTHZWTUAWURRIZ-UHFFFAOYSA-N -1 1 404.511 3.086 20 0 HGADMM COc1ccc([C@@H](CNC(=O)N[C@H](C(=O)[O-])c2ccccc2)N2CCCCC2)cc1 ZINC000780344370 939107187 /nfs/dbraw/zinc/10/71/87/939107187.db2.gz OZRVKKNQHINIKC-RTWAWAEBSA-N -1 1 411.502 3.347 20 0 HGADMM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1csc(-c2ccc(F)cc2)n1 ZINC000426753606 1126087720 /nfs/dbraw/zinc/08/77/20/1126087720.db2.gz JMNLEDJVKVZPFP-ZDUSSCGKSA-N -1 1 414.384 3.408 20 0 HGADMM C[C@@H]1CN(Cc2ccc(CNC(=O)N[C@H](C(=O)[O-])C3CCCCC3)cc2)C[C@@H](C)O1 ZINC000780392853 939115313 /nfs/dbraw/zinc/11/53/13/939115313.db2.gz SEGWVHCIICDZBK-LZJOCLMNSA-N -1 1 417.550 3.129 20 0 HGADMM COc1ccccc1[C@H](CNC(=O)N[C@H](C(=O)[O-])c1ccccc1)N1CCCCC1 ZINC000780449961 939123401 /nfs/dbraw/zinc/12/34/01/939123401.db2.gz FUBHXGBAGREIMK-FPOVZHCZSA-N -1 1 411.502 3.347 20 0 HGADMM C[C@@H]1CN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)[C@H](C)CN1C ZINC001164636480 719238585 /nfs/dbraw/zinc/23/85/85/719238585.db2.gz TUWSCDWGBIDRFK-ZIAGYGMSSA-N -1 1 417.560 3.021 20 0 HGADMM O=C([O-])[C@H](NC(=O)N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)c1ccccc1 ZINC000780575478 939136607 /nfs/dbraw/zinc/13/66/07/939136607.db2.gz OUSSEVGBLJCUTJ-ZWKOTPCHSA-N -1 1 421.419 3.405 20 0 HGADMM CCCc1nc(C)c(C(=O)N[C@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)s1 ZINC001263627942 939827658 /nfs/dbraw/zinc/82/76/58/939827658.db2.gz CCCPFKQHHLTKGK-OAQYLSRUSA-N -1 1 401.532 3.253 20 0 HGADMM COc1ccc([C@@H](CNC(=O)NC2(C(=O)[O-])CCCCC2)N2CCCCC2)cc1 ZINC000780343615 939107253 /nfs/dbraw/zinc/10/72/53/939107253.db2.gz LEYVLEGNKPZUSX-LJQANCHMSA-N -1 1 403.523 3.309 20 0 HGADMM COc1ccc([C@H](NC(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)C(=O)[O-])cc1O ZINC000563931345 939342863 /nfs/dbraw/zinc/34/28/63/939342863.db2.gz KCIWBHIHDBKKMU-AWEZNQCLSA-N -1 1 406.345 3.162 20 0 HGADMM COc1c(Cl)cc(Cl)cc1CN[C@H](Cn1ccc(C(F)(F)F)n1)C(=O)[O-] ZINC000426763625 1126089060 /nfs/dbraw/zinc/08/90/60/1126089060.db2.gz SQJHIQUBDHSXOY-LLVKDONJSA-N -1 1 412.195 3.460 20 0 HGADMM O=C([O-])[C@@H](Cc1ccc2c(c1)OCO2)NCc1csc(COc2ccccc2)n1 ZINC000426782990 1126090245 /nfs/dbraw/zinc/09/02/45/1126090245.db2.gz IUVPQAKSURLQCW-QGZVFWFLSA-N -1 1 412.467 3.236 20 0 HGADMM COc1ccc(OCc2nc(CN[C@@H](Cc3ccc(O)cc3)C(=O)[O-])cs2)cc1 ZINC001321112940 1126171267 /nfs/dbraw/zinc/17/12/67/1126171267.db2.gz IHAGFUUZGIDYAW-IBGZPJMESA-N -1 1 414.483 3.222 20 0 HGADMM COC1(c2nc(CC(F)(F)F)no2)CCN(C(=O)c2ccc(Cl)cc2[O-])CC1 ZINC000436747924 559260929 /nfs/dbraw/zinc/26/09/29/559260929.db2.gz CQNYBYYBEQXVCC-UHFFFAOYSA-N -1 1 419.787 3.311 20 0 HGADMM O=C([O-])[C@]1(NC(=O)c2sccc2Br)CCCN(Cc2ccccc2)C1 ZINC001123267433 939817080 /nfs/dbraw/zinc/81/70/80/939817080.db2.gz GGHPIZONNGPOTA-SFHVURJKSA-N -1 1 423.332 3.360 20 0 HGADMM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1cc(F)ccc1Br ZINC000426723269 1126082713 /nfs/dbraw/zinc/08/27/13/1126082713.db2.gz YIMRHDZIKYMGBV-NSHDSACASA-N -1 1 410.165 3.047 20 0 HGADMM COc1ccccc1[C@@H](CNC(=O)N[C@@H](C(=O)[O-])c1ccccc1)N1CCCCC1 ZINC000780449965 939123594 /nfs/dbraw/zinc/12/35/94/939123594.db2.gz FUBHXGBAGREIMK-TZIWHRDSSA-N -1 1 411.502 3.347 20 0 HGADMM COc1ccc(OCc2nc(CN[C@H](Cc3ccc(O)cc3)C(=O)[O-])cs2)cc1 ZINC001326323145 1126173071 /nfs/dbraw/zinc/17/30/71/1126173071.db2.gz IHAGFUUZGIDYAW-LJQANCHMSA-N -1 1 414.483 3.222 20 0 HGADMM COc1ccccc1[C@@H](CNC(=O)N[C@@H](C(=O)[O-])C1CCCCC1)N1CCCC1 ZINC000780347433 939108150 /nfs/dbraw/zinc/10/81/50/939108150.db2.gz LYYSKIJGMPPFFC-UYAOXDASSA-N -1 1 403.523 3.165 20 0 HGADMM COc1ccccc1[C@H](CNC(=O)N[C@@H](C(=O)[O-])C1CCCCC1)N1CCCC1 ZINC000780347425 939108202 /nfs/dbraw/zinc/10/82/02/939108202.db2.gz LYYSKIJGMPPFFC-AZUAARDMSA-N -1 1 403.523 3.165 20 0 HGADMM O=C([O-])[C@@]1(NC(=O)c2sccc2Br)CCCN(Cc2ccccc2)C1 ZINC001123267432 939817029 /nfs/dbraw/zinc/81/70/29/939817029.db2.gz GGHPIZONNGPOTA-GOSISDBHSA-N -1 1 423.332 3.360 20 0 HGADMM Cc1ccc(-c2cc(C(=O)N[C@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)on2)cc1 ZINC001123371856 939821521 /nfs/dbraw/zinc/82/15/21/939821521.db2.gz CXHWSIJNNZMCNC-XMMPIXPASA-N -1 1 419.481 3.499 20 0 HGADMM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1csc(-c2ccc(F)cc2)n1 ZINC000426753605 1126087747 /nfs/dbraw/zinc/08/77/47/1126087747.db2.gz JMNLEDJVKVZPFP-CYBMUJFWSA-N -1 1 414.384 3.408 20 0 HGADMM COc1ccc([C@H](CNC(=O)NC2(C(=O)[O-])CCCCC2)N2CCCCC2)cc1 ZINC000780343613 939107106 /nfs/dbraw/zinc/10/71/06/939107106.db2.gz LEYVLEGNKPZUSX-IBGZPJMESA-N -1 1 403.523 3.309 20 0 HGADMM COc1ccccc1[C@@H](CNC(=O)NC1(C(=O)[O-])CCCCC1)N1CCCCC1 ZINC000780452548 939123297 /nfs/dbraw/zinc/12/32/97/939123297.db2.gz WNKCKVQTHLIXSB-GOSISDBHSA-N -1 1 403.523 3.309 20 0 HGADMM COc1ccc([C@H](CNC(=O)N[C@@H](C(=O)[O-])c2ccccc2)N2CCCCC2)cc1 ZINC000780344366 939107099 /nfs/dbraw/zinc/10/70/99/939107099.db2.gz OZRVKKNQHINIKC-LEWJYISDSA-N -1 1 411.502 3.347 20 0 HGADMM O=C([O-])[C@@H](NC(=O)Nc1ccc2nc(C(F)F)[nH]c2c1)c1ccc2c(c1)CCO2 ZINC000580511000 939771191 /nfs/dbraw/zinc/77/11/91/939771191.db2.gz FBMNUWJUKDOGOC-HNNXBMFYSA-N -1 1 402.357 3.383 20 0 HGADMM O=C([O-])[C@]1(NC(=O)c2csc(-c3ccoc3)n2)CCCN(Cc2ccccc2)C1 ZINC001123372948 939823158 /nfs/dbraw/zinc/82/31/58/939823158.db2.gz ZYEHNTQTWAHMBJ-NRFANRHFSA-N -1 1 411.483 3.252 20 0 HGADMM COc1ccccc1[C@@H](CNC(=O)N[C@H](C(=O)[O-])C1CCCCC1)N1CCCC1 ZINC000780347430 939108124 /nfs/dbraw/zinc/10/81/24/939108124.db2.gz LYYSKIJGMPPFFC-QUCCMNQESA-N -1 1 403.523 3.165 20 0 HGADMM COc1ccc([C@H](CNC(=O)N[C@H](C(=O)[O-])c2ccccc2)N2CCCCC2)cc1 ZINC000780344374 939107422 /nfs/dbraw/zinc/10/74/22/939107422.db2.gz 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HGADMM O=C([O-])[C@]1(NC(=O)c2cc(-c3ccccc3F)on2)CCCN(Cc2ccccc2)C1 ZINC001263627375 939827801 /nfs/dbraw/zinc/82/78/01/939827801.db2.gz ILIBOQIMVGTSSP-QHCPKHFHSA-N -1 1 423.444 3.330 20 0 HGADMM O=C([O-])[C@@]1(NC(=O)c2cc(-c3ccccc3F)on2)CCCN(Cc2ccccc2)C1 ZINC001263627374 939828043 /nfs/dbraw/zinc/82/80/43/939828043.db2.gz ILIBOQIMVGTSSP-HSZRJFAPSA-N -1 1 423.444 3.330 20 0 HGADMM C[C@@](NC(=O)c1cc(F)cc2nc[nH]c21)(C(=O)[O-])c1cccc(Br)c1 ZINC000776651254 939097616 /nfs/dbraw/zinc/09/76/16/939097616.db2.gz JXBYUWIQQVOKKT-KRWDZBQOSA-N -1 1 406.211 3.194 20 0 HGADMM COc1ccccc1[C@@H](CNC(=O)N[C@H](C(=O)[O-])c1ccccc1)N1CCCCC1 ZINC000780449959 939123516 /nfs/dbraw/zinc/12/35/16/939123516.db2.gz FUBHXGBAGREIMK-CTNGQTDRSA-N -1 1 411.502 3.347 20 0 HGADMM COc1ccc([C@@H](NC(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)C(=O)[O-])cc1O ZINC000563931346 939342931 /nfs/dbraw/zinc/34/29/31/939342931.db2.gz KCIWBHIHDBKKMU-CQSZACIVSA-N -1 1 406.345 3.162 20 0 HGADMM 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