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]1CC[C@@H](C(=O)[O-])[C@H](C)N1Cc1ccc(OCC(F)(F)F)nn1 ZINC001548448250 1124291750 /nfs/dbraw/zinc/29/17/50/1124291750.db2.gz WPVACIPRSXZPAC-JFGNBEQYSA-N -1 3 347.337 2.491 40 0 EEABHM CCOCCCNC(=O)Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000019937686 202027897 /nfs/dbraw/zinc/02/78/97/202027897.db2.gz JSXSIDVRGVTBKF-UHFFFAOYSA-N -1 3 349.818 2.176 40 0 EEABHM CCCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccccc1C ZINC000071980300 283321380 /nfs/dbraw/zinc/32/13/80/283321380.db2.gz ASOPBMIXVSFSOP-INIZCTEOSA-N -1 3 346.427 2.123 40 0 EEABHM O=S(=O)(Cc1ccccc1F)[N-]C[C@H]1COc2ccccc2O1 ZINC000225258237 241813911 /nfs/dbraw/zinc/81/39/11/241813911.db2.gz SMZGCFXQVXDXCM-ZDUSSCGKSA-N -1 3 337.372 2.085 40 0 EEABHM CC(C)CCN1CCc2c(nc(N3C[C@H](C)O[C@@H](C)C3)[n-]c2=O)C1 ZINC000072335562 203202678 /nfs/dbraw/zinc/20/26/78/203202678.db2.gz WWMSGKVGZSKMEB-KBPBESRZSA-N -1 3 334.464 2.200 40 0 EEABHM Cc1cccc(N2CCC[C@H]([N-]S(=O)(=O)c3cccs3)C2)n1 ZINC000257266928 244364956 /nfs/dbraw/zinc/36/49/56/244364956.db2.gz MFENNIHNHWVWQO-ZDUSSCGKSA-N -1 3 337.470 2.399 40 0 EEABHM C[C@]1(c2cccc(NC(=O)C=Cc3cccs3)c2)NC(=O)[N-]C1=O ZINC000047191005 204336654 /nfs/dbraw/zinc/33/66/54/204336654.db2.gz DBLNKXDSBNKFEO-IWAYRVGRSA-N -1 3 341.392 2.455 40 0 EEABHM COc1cccc(CN2CCC[C@@H](c3nc(C)cc(=O)[n-]3)C2)c1OC ZINC000019117984 463014234 /nfs/dbraw/zinc/01/42/34/463014234.db2.gz VIGNMFUVXADBRD-OAHLLOKOSA-N -1 3 343.427 2.475 40 0 EEABHM CS(=O)(=O)[N-]c1ccc(C(=O)OCc2cn3ccccc3n2)cc1 ZINC000058635514 463615340 /nfs/dbraw/zinc/61/53/40/463615340.db2.gz RSFCIFLRBRZQRZ-UHFFFAOYSA-N -1 3 345.380 2.063 40 0 EEABHM Nc1cc(CC[C@H]2CN(Cc3ccccc3C(=O)[O-])CCO2)ccn1 ZINC000257281556 463760279 /nfs/dbraw/zinc/76/02/79/463760279.db2.gz OPUBIHDMFLHEJX-INIZCTEOSA-N -1 3 341.411 2.196 40 0 EEABHM Cc1cnc([C@@H](C)[N-]S(=O)(=O)c2cccc3nsnc32)s1 ZINC000194792275 463929108 /nfs/dbraw/zinc/92/91/08/463929108.db2.gz KAGBOZGADXFTEV-MRVPVSSYSA-N -1 3 340.455 2.496 40 0 EEABHM CC(C)(C)OC(=O)NC1CCN([C@H](C(=O)[O-])c2cccnc2)CC1 ZINC000095627606 275827806 /nfs/dbraw/zinc/82/78/06/275827806.db2.gz GLSNAIAFLOZBEC-AWEZNQCLSA-N -1 3 335.404 2.196 40 0 EEABHM O=C([O-])[C@@H](CC(=O)Nc1cc(Cl)ccc1[O-])[NH2+]Cc1cccnc1 ZINC000065090366 462735965 /nfs/dbraw/zinc/73/59/65/462735965.db2.gz NKLWYPYSYGWWIS-CYBMUJFWSA-N -1 3 349.774 2.012 40 0 EEABHM COc1ccc(CN2CCC[C@H](c3nc(C)cc(=O)[n-]3)C2)cc1OC ZINC000019117941 463014505 /nfs/dbraw/zinc/01/45/05/463014505.db2.gz KWWAOHFGLUGGMZ-HNNXBMFYSA-N -1 3 343.427 2.475 40 0 EEABHM COc1cc(Br)c(F)cc1S(=O)(=O)[N-]CC1CC1 ZINC000096500057 463290563 /nfs/dbraw/zinc/29/05/63/463290563.db2.gz CVEUQFGTZRRZEB-UHFFFAOYSA-N -1 3 338.198 2.285 40 0 EEABHM O=C([N-][C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)C(F)F ZINC000194868405 463946024 /nfs/dbraw/zinc/94/60/24/463946024.db2.gz GNLIWIHCMLDHAI-SECBINFHSA-N -1 3 336.260 2.188 40 0 EEABHM O=S(=O)([N-][C@H]1CC[C@H](Oc2cnccn2)CC1)c1cccs1 ZINC000252551064 464982810 /nfs/dbraw/zinc/98/28/10/464982810.db2.gz TXDTWPPGZDWBNS-HAQNSBGRSA-N -1 3 339.442 2.207 40 0 EEABHM Cc1cc(S(=O)(=O)[N-]Cc2nnc3n2CCCC3)sc1Cl ZINC000192949949 465018937 /nfs/dbraw/zinc/01/89/37/465018937.db2.gz JVSWXUSHQKWOJK-UHFFFAOYSA-N -1 3 346.865 2.116 40 0 EEABHM CO[C@@H]1CN(C(=O)c2cnc[n-]c2=O)CC[C@@H]1Cc1ccccc1F ZINC000585279445 469006637 /nfs/dbraw/zinc/00/66/37/469006637.db2.gz MKRFVQPSJFMKCB-CZUORRHYSA-N -1 3 345.374 2.041 40 0 EEABHM CCn1c(C)cc2n[n-]c(NC(=O)c3ccnn3C3CCC3)c2c1=O ZINC000899175016 693646565 /nfs/dbraw/zinc/64/65/65/693646565.db2.gz PKMISTQVGJWQEN-UHFFFAOYSA-N -1 3 340.387 2.227 40 0 EEABHM CCCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cccc(C)c1 ZINC000071980376 203157252 /nfs/dbraw/zinc/15/72/52/203157252.db2.gz PFICZHPYWBJAIB-MRXNPFEDSA-N -1 3 346.427 2.123 40 0 EEABHM CCOC(=O)C1=C(C)Oc2nc(C)[n-]c(=O)c2[C@H]1c1ccccc1 ZINC000072408123 203215630 /nfs/dbraw/zinc/21/56/30/203215630.db2.gz BJODBCUZRCLJPP-AWEZNQCLSA-N -1 3 326.352 2.440 40 0 EEABHM COc1ccc(CN2CCO[C@H](CCc3cc(=O)[n-]cn3)C2)c(F)c1 ZINC000257255544 244282576 /nfs/dbraw/zinc/28/25/76/244282576.db2.gz KHWOMDDPSCKKTL-MRXNPFEDSA-N -1 3 347.390 2.164 40 0 EEABHM O=C(CCc1cccs1)N1CCO[C@@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257265422 244361936 /nfs/dbraw/zinc/36/19/36/244361936.db2.gz LYOYLLFKPJRCIK-AWEZNQCLSA-N -1 3 347.440 2.037 40 0 EEABHM O=C(c1ccc2c(c1[O-])CCCC2)N1CCNC[C@@H]1c1ccncc1 ZINC000333334440 312131921 /nfs/dbraw/zinc/13/19/21/312131921.db2.gz WUOYTDRLOOEZRT-GOSISDBHSA-N -1 3 337.423 2.453 40 0 EEABHM O=C(CSc1n[n-]c(-c2ccccn2)n1)N[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000004488118 462633247 /nfs/dbraw/zinc/63/32/47/462633247.db2.gz FLUMZUYIHRRTPF-DMDPSCGWSA-N -1 3 329.429 2.264 40 0 EEABHM C=Cn1ncc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)c1C ZINC000012121909 462843365 /nfs/dbraw/zinc/84/33/65/462843365.db2.gz CPEBFYQNGPAWKM-UHFFFAOYSA-N -1 3 348.410 2.408 40 0 EEABHM CCCCc1nc(Cl)c(CN2CCc3nc(C)[n-]c(=O)c3C2)[nH]1 ZINC000012116268 462843894 /nfs/dbraw/zinc/84/38/94/462843894.db2.gz DICDHVIVAYDQNU-UHFFFAOYSA-N -1 3 335.839 2.356 40 0 EEABHM CN(C)CCN(Cc1cccc(O)c1)C(=O)c1c([O-])cccc1F ZINC000184968828 463728037 /nfs/dbraw/zinc/72/80/37/463728037.db2.gz OGYYUFQQLXUJMP-UHFFFAOYSA-N -1 3 332.375 2.441 40 0 EEABHM O=C(c1ccncc1)N1CCC[C@H]1c1nc(-c2ccncc2)cc(=O)[n-]1 ZINC000019405539 202007182 /nfs/dbraw/zinc/00/71/82/202007182.db2.gz WAPZGVFQRFNCQE-INIZCTEOSA-N -1 3 347.378 2.204 40 0 EEABHM Cc1nc([C@H]2CN(C(=O)C=Cc3ccccc3)CCO2)cc(=O)[n-]1 ZINC000257232966 244219546 /nfs/dbraw/zinc/21/95/46/244219546.db2.gz GNDJOWBMJAPUAF-KXPUMZMLSA-N -1 3 325.368 2.104 40 0 EEABHM Cc1nc([C@@H]2COCCN2C(=O)C2CCC(F)(F)CC2)cc(=O)[n-]1 ZINC000257266554 244363771 /nfs/dbraw/zinc/36/37/71/244363771.db2.gz MDMLWDNVPKVGSU-ZDUSSCGKSA-N -1 3 341.358 2.216 40 0 EEABHM CCC1=C[C@]([O-])(C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)N1 ZINC000000199843 206209409 /nfs/dbraw/zinc/20/94/09/206209409.db2.gz RVSLAKIBFNSFQL-LBPRGKRZSA-N -1 3 336.335 2.406 40 0 EEABHM Cn1nc(C[N-]S(=O)(=O)c2ccccc2F)cc1-c1ccncc1 ZINC000085556366 462552110 /nfs/dbraw/zinc/55/21/10/462552110.db2.gz LMHAGCGGGUOOKC-UHFFFAOYSA-N -1 3 346.387 2.100 40 0 EEABHM O=C(Nc1cccnc1)c1c([O-])c2c(n(C3CC3)c1=O)CCCC2 ZINC000006445250 462686419 /nfs/dbraw/zinc/68/64/19/462686419.db2.gz DTROIKHAVYHBGG-UHFFFAOYSA-N -1 3 325.368 2.415 40 0 EEABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(N)=O)c(C)c2)cc1C ZINC000007362060 462732365 /nfs/dbraw/zinc/73/23/65/462732365.db2.gz JJDBMYJVYYJGHT-UHFFFAOYSA-N -1 3 348.424 2.277 40 0 EEABHM O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccccc1[O-] ZINC000023751728 463071408 /nfs/dbraw/zinc/07/14/08/463071408.db2.gz LWHMKJFHDGXMPO-UHFFFAOYSA-N -1 3 332.743 2.410 40 0 EEABHM COc1ccc(OC)c2c(=O)c(I)c(C)[n-]c12 ZINC000072207177 463482095 /nfs/dbraw/zinc/48/20/95/463482095.db2.gz IDMFXWXYYCEVEZ-UHFFFAOYSA-N -1 3 345.136 2.458 40 0 EEABHM C[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2c3ccccc3C[C@H]2C)c(C)o1 ZINC000081756673 463487815 /nfs/dbraw/zinc/48/78/15/463487815.db2.gz BUCNCNQUNVOURM-QLJPJBMISA-N -1 3 348.424 2.159 40 0 EEABHM Cc1ccc(C(=O)N2CCO[C@@H](CCc3cc(=O)[n-]cn3)C2)s1 ZINC000257337705 463784317 /nfs/dbraw/zinc/78/43/17/463784317.db2.gz YUBBIJBIPWUDMT-ZDUSSCGKSA-N -1 3 333.413 2.026 40 0 EEABHM CNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(C)c2C)cc1 ZINC000223275075 464139089 /nfs/dbraw/zinc/13/90/89/464139089.db2.gz WFHLZKJUUUFYPX-UHFFFAOYSA-N -1 3 348.424 2.229 40 0 EEABHM Cc1nc(C)n(C[C@H]2CCCN([C@H](C)c3nc(C)cc(=O)[n-]3)C2)n1 ZINC000192576996 464949891 /nfs/dbraw/zinc/94/98/91/464949891.db2.gz YFKUKHFPQDIMGD-DOMZBBRYSA-N -1 3 330.436 2.172 40 0 EEABHM N[C@@H](C[N-]S(=O)(=O)c1cccc(F)c1F)c1ccc(F)cc1F ZINC000095432011 218375180 /nfs/dbraw/zinc/37/51/80/218375180.db2.gz OPGRUILGBMLZFI-LBPRGKRZSA-N -1 3 348.321 2.221 40 0 EEABHM CCCC[C@@](O)(CC[C@H](C)O)C(=O)COC(=O)c1ccc([O-])cc1 ZINC000001702646 462585014 /nfs/dbraw/zinc/58/50/14/462585014.db2.gz AEIMGQUYTVXJGG-SCLBCKFNSA-N -1 3 338.400 2.200 40 0 EEABHM COc1ccccc1CN1CCc2c(nc(-c3ccncc3)[n-]c2=O)C1 ZINC000012666468 462862460 /nfs/dbraw/zinc/86/24/60/462862460.db2.gz GXFHLGISOKBUQG-UHFFFAOYSA-N -1 3 348.406 2.399 40 0 EEABHM Cc1cc(S(=O)(=O)[N-]CCc2cnn(C)c2)c(Cl)cc1F ZINC000096472445 463279137 /nfs/dbraw/zinc/27/91/37/463279137.db2.gz LENSCWBXZSYRKI-UHFFFAOYSA-N -1 3 331.800 2.042 40 0 EEABHM Cc1nc([C@H]2CN(c3ccc(C(F)(F)F)cn3)CCO2)cc(=O)[n-]1 ZINC000257303334 463770812 /nfs/dbraw/zinc/77/08/12/463770812.db2.gz SGUFDNLEPJRJOP-GFCCVEGCSA-N -1 3 340.305 2.482 40 0 EEABHM COc1cccc(CN2CCO[C@H](CCc3cc(=O)[n-]cn3)C2)c1F ZINC000257334057 463782121 /nfs/dbraw/zinc/78/21/21/463782121.db2.gz YEILVOXWOLXQJU-OAHLLOKOSA-N -1 3 347.390 2.164 40 0 EEABHM Cc1cc(N2CC[C@H]([N-]C(=O)C(F)F)C2=O)ccc1Br ZINC000194864955 463946003 /nfs/dbraw/zinc/94/60/03/463946003.db2.gz WRCMDPLNWPEQTN-JTQLQIEISA-N -1 3 347.159 2.244 40 0 EEABHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1c[nH]nc1-c1cccs1)C2 ZINC000019576579 202014361 /nfs/dbraw/zinc/01/43/61/202014361.db2.gz ZXWVCWLLKVLWJU-UHFFFAOYSA-N -1 3 327.413 2.088 40 0 EEABHM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)c(F)c3F)cc2o1 ZINC000019936508 202027408 /nfs/dbraw/zinc/02/74/08/202027408.db2.gz UGMZJRZXRCEMNX-UHFFFAOYSA-N -1 3 344.270 2.339 40 0 EEABHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)C(=O)OC(C)(C)C)N1 ZINC000032100739 202221249 /nfs/dbraw/zinc/22/12/49/202221249.db2.gz QOYMFBXOOBPOFG-CYBMUJFWSA-N -1 3 338.326 2.358 40 0 EEABHM COc1ccc(S(=O)(=O)[N-]c2ccc3ccn(C)c(=O)c3c2)cc1 ZINC000330032231 201362598 /nfs/dbraw/zinc/36/25/98/201362598.db2.gz JUNQMWCSVYRIRW-UHFFFAOYSA-N -1 3 344.392 2.348 40 0 EEABHM O=C(C(=C([O-])c1ccc(F)cc1)n1ccccc1=O)N1CCCCC1 ZINC000000819357 462575061 /nfs/dbraw/zinc/57/50/61/462575061.db2.gz XCDZZUKIZJTHMU-QGZVFWFLSA-N -1 3 342.370 2.424 40 0 EEABHM COc1ccc2c(c1)O[C@@](OC)(c1ccccc1)[C@@]([O-])(OC)C2=O ZINC000001674570 462584802 /nfs/dbraw/zinc/58/48/02/462584802.db2.gz JVTAXJOSRYRUQM-ROUUACIJSA-N -1 3 330.336 2.105 40 0 EEABHM O=C([O-])[C@H](CC(=O)Nc1cc(Cl)ccc1O)NCc1ccco1 ZINC000004939785 462641135 /nfs/dbraw/zinc/64/11/35/462641135.db2.gz ALRVPBYRVYBAKF-LBPRGKRZSA-N -1 3 338.747 2.210 40 0 EEABHM COc1ccccc1CC(=O)N1CC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000012162813 462845541 /nfs/dbraw/zinc/84/55/41/462845541.db2.gz KJKIXWYOKXCDNX-AWEZNQCLSA-N -1 3 327.384 2.058 40 0 EEABHM Cc1cc(=O)[n-]c([C@H]2CCCN2C(=O)c2ccc3c(c2)OCCO3)n1 ZINC000019118168 463013969 /nfs/dbraw/zinc/01/39/69/463013969.db2.gz ZGBHSLLZYGCRDG-CYBMUJFWSA-N -1 3 341.367 2.239 40 0 EEABHM CNS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cccc(C)c2[O-])cc1 ZINC000097129667 463331156 /nfs/dbraw/zinc/33/11/56/463331156.db2.gz MUVGYCDGZRNMCB-GFCCVEGCSA-N -1 3 348.424 2.100 40 0 EEABHM O=C(NCc1cccs1)c1c[n-]c2cc3c(cc2c1=O)OCCO3 ZINC000035312745 463431319 /nfs/dbraw/zinc/43/13/19/463431319.db2.gz NACSAHKXVXMPGZ-UHFFFAOYSA-N -1 3 342.376 2.291 40 0 EEABHM O=S(=O)([N-]C1CCN(Cc2ccc(F)cc2)CC1)c1ccco1 ZINC000188616000 464324941 /nfs/dbraw/zinc/32/49/41/464324941.db2.gz LAHNKVBQQSXTOG-UHFFFAOYSA-N -1 3 338.404 2.362 40 0 EEABHM CCCC(=O)N1[C@H](C(=O)[O-])COC12CCN(Cc1ccccc1)CC2 ZINC000071980558 203156833 /nfs/dbraw/zinc/15/68/33/203156833.db2.gz XFBLQRXTTIPBMD-INIZCTEOSA-N -1 3 346.427 2.091 40 0 EEABHM CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000408586472 257895584 /nfs/dbraw/zinc/89/55/84/257895584.db2.gz AIMQGPTZWAACHR-CYBMUJFWSA-N -1 3 348.424 2.309 40 0 EEABHM CC(C)(C)N1C[C@H]([N-]S(=O)(=O)c2cc(F)ccc2Cl)CC1=O ZINC000080785845 278355575 /nfs/dbraw/zinc/35/55/75/278355575.db2.gz ZTTRGSCWSGGOAL-SNVBAGLBSA-N -1 3 348.827 2.157 40 0 EEABHM CC[C@H](C)NC(=O)C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000007077142 462720649 /nfs/dbraw/zinc/72/06/49/462720649.db2.gz SHTBFZYKDVXBPX-QMMMGPOBSA-N -1 3 339.244 2.186 40 0 EEABHM COc1cc(-c2cc(=O)c3c(o2)CC(=O)C[C@H]3O)cc(OC)c1[O-] ZINC000100057273 463372023 /nfs/dbraw/zinc/37/20/23/463372023.db2.gz OAMKEXJNFAAOBD-SNVBAGLBSA-N -1 3 332.308 2.366 40 0 EEABHM COC[C@@H](C)[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000103248008 463398978 /nfs/dbraw/zinc/39/89/78/463398978.db2.gz 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