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)C[N@H+]1CCC[C@@H]1CNC(=O)C(=O)c1cnn(-c2ccccc2)c1 ZINC000160370906 546033734 /nfs/dbraw/zinc/03/37/34/546033734.db2.gz ATPVFZMQUHJJLM-GOSISDBHSA-N 1 1 354.454 2.292 10 70 FEIEMO CC(C)[C@H](O)CC(=O)Nc1ccc(C(=O)N(C)[C@H]2CCC[N@@H+](C)C2)cc1 ZINC000160855769 546079324 /nfs/dbraw/zinc/07/93/24/546079324.db2.gz IDYBMVSVZHAMOX-ZWKOTPCHSA-N 1 1 361.486 2.198 10 70 FEIEMO O=S(=O)(c1ccc(C[N@@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)o1)N1CCCC1 ZINC000161101073 546100533 /nfs/dbraw/zinc/10/05/33/546100533.db2.gz UXBXMVSQEYROCA-QAPCUYQASA-N 1 1 368.499 2.191 10 70 FEIEMO O=S(=O)(c1ccc(C[N@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)o1)N1CCCC1 ZINC000161101073 546100537 /nfs/dbraw/zinc/10/05/37/546100537.db2.gz UXBXMVSQEYROCA-QAPCUYQASA-N 1 1 368.499 2.191 10 70 FEIEMO CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)NCc1cn(C)nc1C(F)(F)F ZINC000160887350 546081094 /nfs/dbraw/zinc/08/10/94/546081094.db2.gz UPUSFEYGUANIFV-CHWSQXEVSA-N 1 1 359.396 2.207 10 70 FEIEMO C[C@@H]1CN(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)C[C@H]1[NH+]1CCOCC1 ZINC000160930761 546085919 /nfs/dbraw/zinc/08/59/19/546085919.db2.gz WKYJZIVDFQYPMP-AFYVEPGGSA-N 1 1 373.497 2.269 10 70 FEIEMO COC(=O)c1ccc2[nH]cc(C(=O)CN3C[C@H]4CCC[N@H+]4C[C@@H]3C)c2c1 ZINC000161111153 546100784 /nfs/dbraw/zinc/10/07/84/546100784.db2.gz QVAHXYPPJKLNHR-DZGCQCFKSA-N 1 1 355.438 2.306 10 70 FEIEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)CSc2nccc3ccccc32)C[C@H]1C ZINC000161204144 546108971 /nfs/dbraw/zinc/10/89/71/546108971.db2.gz JHJVIOCLJISJMM-HUUCEWRRSA-N 1 1 359.495 2.240 10 70 FEIEMO C[C@@H](O)C[N@H+]1CCN(C(=O)CSc2nccc3ccccc32)C[C@H]1C ZINC000161204144 546108976 /nfs/dbraw/zinc/10/89/76/546108976.db2.gz JHJVIOCLJISJMM-HUUCEWRRSA-N 1 1 359.495 2.240 10 70 FEIEMO CC(C)[N@H+]1C[C@H](NC(=O)c2cc(S(=O)(=O)C(C)C)ccc2F)[C@@H](C)C1 ZINC000161328770 546119778 /nfs/dbraw/zinc/11/97/78/546119778.db2.gz FEAIIDUCYHEPFA-GUYCJALGSA-N 1 1 370.490 2.466 10 70 FEIEMO CC(C)[N@@H+]1C[C@H](NC(=O)c2cc(S(=O)(=O)C(C)C)ccc2F)[C@@H](C)C1 ZINC000161328770 546119782 /nfs/dbraw/zinc/11/97/82/546119782.db2.gz FEAIIDUCYHEPFA-GUYCJALGSA-N 1 1 370.490 2.466 10 70 FEIEMO CCC[C@@H](C(=O)NCCCN1CC[N@@H+](C)C[C@@H]1c1ccccc1)[NH+](C)C ZINC000159880330 545988309 /nfs/dbraw/zinc/98/83/09/545988309.db2.gz AUBSNJJPWDWORO-VQTJNVASSA-N 1 1 360.546 2.212 10 70 FEIEMO Cc1csc([C@@H]2CCC[N@@H+](CCN3C(=O)NC4(CCCC4)C3=O)C2)n1 ZINC000159998617 545998253 /nfs/dbraw/zinc/99/82/53/545998253.db2.gz CWMPBUINYFJPHC-CQSZACIVSA-N 1 1 362.499 2.496 10 70 FEIEMO O=C(CC[N@H+]1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1)N1CCOCC1 ZINC000161061364 546097329 /nfs/dbraw/zinc/09/73/29/546097329.db2.gz QDAAFIWTWFJXAH-HOTGVXAUSA-N 1 1 372.387 2.062 10 70 FEIEMO CCOCC[N@H+]1CCN(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)C[C@@H]1CC ZINC000161157163 546104927 /nfs/dbraw/zinc/10/49/27/546104927.db2.gz ACRLNJAAMWEBSL-FJIDUMEYSA-N 1 1 365.518 2.086 10 70 FEIEMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)NCCc1nnc(-c2ccccc2)o1 ZINC000159845189 545985541 /nfs/dbraw/zinc/98/55/41/545985541.db2.gz NLUQBXNGWRXPBV-GOEBONIOSA-N 1 1 355.442 2.157 10 70 FEIEMO O=C(NC[C@H](O)C[NH+]1CCCCC1)[C@H]1CCCCN1Cc1ccccc1 ZINC000160289707 546027347 /nfs/dbraw/zinc/02/73/47/546027347.db2.gz FGDVKZMMLPCBJY-VQTJNVASSA-N 1 1 359.514 2.004 10 70 FEIEMO O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2C1)Nc1ccccc1N1CCCC1=O ZINC000161188155 546108536 /nfs/dbraw/zinc/10/85/36/546108536.db2.gz AUXOTSZGPKCIFB-IIBYNOLFSA-N 1 1 371.481 2.379 10 70 FEIEMO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1)Nc1ccccc1N1CCCC1=O ZINC000161188155 546108541 /nfs/dbraw/zinc/10/85/41/546108541.db2.gz AUXOTSZGPKCIFB-IIBYNOLFSA-N 1 1 371.481 2.379 10 70 FEIEMO CNC(=O)[C@H]1CCCN1C(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2C)cc1 ZINC000159675022 326938921 /nfs/dbraw/zinc/93/89/21/326938921.db2.gz GVKGTISKFPFEIJ-CXAGYDPISA-N 1 1 355.442 2.162 10 70 FEIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)CCc1nc(-c2ccccn2)no1 ZINC000160553758 546051213 /nfs/dbraw/zinc/05/12/13/546051213.db2.gz VDZMKTWAGOHWDN-OAHLLOKOSA-N 1 1 357.458 2.301 10 70 FEIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)[C@@H](c2ccccc2F)N2CCOCC2)C1 ZINC000161176210 546107117 /nfs/dbraw/zinc/10/71/17/546107117.db2.gz NAAIKEAUUYRQIX-AYOQOUSVSA-N 1 1 363.477 2.044 10 70 FEIEMO CCc1noc(C)c1NC(=O)C(=O)N1CCC[C@@H](n2cc[nH+]c2CC)C1 ZINC000160956370 546087509 /nfs/dbraw/zinc/08/75/09/546087509.db2.gz IIVOHMIXSUQLMN-CYBMUJFWSA-N 1 1 359.430 2.107 10 70 FEIEMO COC(=O)c1ccccc1N(C)C(=O)C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000161051292 546095892 /nfs/dbraw/zinc/09/58/92/546095892.db2.gz ALZMBXVHLHZUSV-FOIQADDNSA-N 1 1 360.454 2.063 10 70 FEIEMO CCC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CCC[N@H+]2CC(C)C)cc1 ZINC000160292044 546026859 /nfs/dbraw/zinc/02/68/59/546026859.db2.gz AMUALDGNVAVLPN-MRXNPFEDSA-N 1 1 367.515 2.434 10 70 FEIEMO CC[N@H+]1CCC[C@H](NC(=O)C(=O)Nc2cc(C)ccc2-n2cc(C)cn2)C1 ZINC000160683793 546062202 /nfs/dbraw/zinc/06/22/02/546062202.db2.gz RMWVWRSQTHCBQO-INIZCTEOSA-N 1 1 369.469 2.028 10 70 FEIEMO CC[N@H+]1CCC[C@@H](NC(=O)C(=O)Nc2cc(C)ccc2-n2cc(C)cn2)C1 ZINC000160683934 546062470 /nfs/dbraw/zinc/06/24/70/546062470.db2.gz RMWVWRSQTHCBQO-MRXNPFEDSA-N 1 1 369.469 2.028 10 70 FEIEMO O=C(C[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2C1)Nc1ccccc1N1CCCC1=O ZINC000161188270 546108557 /nfs/dbraw/zinc/10/85/57/546108557.db2.gz AUXOTSZGPKCIFB-IERDGZPVSA-N 1 1 371.481 2.379 10 70 FEIEMO O=C(C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1)Nc1ccccc1N1CCCC1=O ZINC000161188270 546108561 /nfs/dbraw/zinc/10/85/61/546108561.db2.gz AUXOTSZGPKCIFB-IERDGZPVSA-N 1 1 371.481 2.379 10 70 FEIEMO CC[N@H+]1CCC[C@@H](NC(=O)C(=O)Nc2cccnc2-c2ccccc2)C1 ZINC000160255856 546022791 /nfs/dbraw/zinc/02/27/91/546022791.db2.gz XMVGXNARWHDSPD-MRXNPFEDSA-N 1 1 352.438 2.288 10 70 FEIEMO CC(=O)Nc1cc(S(=O)(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)ccc1F ZINC000160288393 546027489 /nfs/dbraw/zinc/02/74/89/546027489.db2.gz KPOHABADPLFUTK-CQSZACIVSA-N 1 1 371.478 2.183 10 70 FEIEMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1 ZINC000160438827 546040748 /nfs/dbraw/zinc/04/07/48/546040748.db2.gz DSXBHCBDSBBAGX-HZPDHXFCSA-N 1 1 362.522 2.280 10 70 FEIEMO CC[N@H+]1CCC[C@H]1CN(C)[C@H](C(N)=O)c1cccc(Br)c1 ZINC000160466628 546043344 /nfs/dbraw/zinc/04/33/44/546043344.db2.gz HGFGZGRAQRRIIO-GJZGRUSLSA-N 1 1 354.292 2.392 10 70 FEIEMO CCOc1ccc(C(=O)NCC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)cc1 ZINC000160512027 546048104 /nfs/dbraw/zinc/04/81/04/546048104.db2.gz LBWSZIRETIZBRL-QGZVFWFLSA-N 1 1 361.486 2.052 10 70 FEIEMO CC(C)[C@@H](O)CC(=O)Nc1ccc(C(=O)N(C)[C@@H]2CCC[N@@H+](C)C2)cc1 ZINC000160855638 546078641 /nfs/dbraw/zinc/07/86/41/546078641.db2.gz IDYBMVSVZHAMOX-MSOLQXFVSA-N 1 1 361.486 2.198 10 70 FEIEMO CCOCc1ccc(CNC(=O)C[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)cc1 ZINC000160496717 546047203 /nfs/dbraw/zinc/04/72/03/546047203.db2.gz HQGOYBKGQVHXIS-TZIWHRDSSA-N 1 1 360.498 2.466 10 70 FEIEMO COC(=O)c1c(F)cccc1S(=O)(=O)NC[C@H]1CCC[N@H+]1CC(C)C ZINC000160295401 546026639 /nfs/dbraw/zinc/02/66/39/546026639.db2.gz BECOCFHKCIFEDP-CYBMUJFWSA-N 1 1 372.462 2.011 10 70 FEIEMO CCOCC[N@@H+]1CCN(C(=O)Nc2ccn(CC(F)(F)F)n2)C[C@@H]1C ZINC000160471947 546044508 /nfs/dbraw/zinc/04/45/08/546044508.db2.gz CTCGHWNEKWPJMF-LBPRGKRZSA-N 1 1 363.384 2.020 10 70 FEIEMO CCOCC[N@H+]1CCN(C(=O)Nc2ccn(CC(F)(F)F)n2)C[C@@H]1C ZINC000160471947 546044512 /nfs/dbraw/zinc/04/45/12/546044512.db2.gz CTCGHWNEKWPJMF-LBPRGKRZSA-N 1 1 363.384 2.020 10 70 FEIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)COc1cccc(N2CCCC2=O)c1 ZINC000160478534 546044638 /nfs/dbraw/zinc/04/46/38/546044638.db2.gz HQNISCKCLWZJMG-GOSISDBHSA-N 1 1 373.497 2.429 10 70 FEIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)Cc1csc(N2CCCC2=O)n1 ZINC000160562218 546051994 /nfs/dbraw/zinc/05/19/94/546051994.db2.gz OORUUNFIAXCYFM-OAHLLOKOSA-N 1 1 364.515 2.049 10 70 FEIEMO CC(C)[C@@H](O)CC(=O)Nc1ccc(C(=O)N(C)[C@H]2CCC[N@@H+](C)C2)cc1 ZINC000160855883 546078615 /nfs/dbraw/zinc/07/86/15/546078615.db2.gz IDYBMVSVZHAMOX-ROUUACIJSA-N 1 1 361.486 2.198 10 70 FEIEMO NC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1C[C@H](O)COCc1ccc(Cl)cc1 ZINC000159604901 545966654 /nfs/dbraw/zinc/96/66/54/545966654.db2.gz JTCMIGOSYCXVQF-OALUTQOASA-N 1 1 374.868 2.130 10 70 FEIEMO NC(=O)[C@@H]1Cc2ccccc2C[N@H+]1C[C@H](O)COCc1ccc(Cl)cc1 ZINC000159604901 545966657 /nfs/dbraw/zinc/96/66/57/545966657.db2.gz JTCMIGOSYCXVQF-OALUTQOASA-N 1 1 374.868 2.130 10 70 FEIEMO c1cc(-c2nc3c(c(N4CCC[C@H]4C[NH+]4CCOCC4)n2)CCC3)ccn1 ZINC000160414005 546038701 /nfs/dbraw/zinc/03/87/01/546038701.db2.gz BSJQLHJSZSMMHG-KRWDZBQOSA-N 1 1 365.481 2.328 10 70 FEIEMO CCS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H]2C[N@@H+](C(C)C)C[C@@H]2C)c1 ZINC000161399457 546126864 /nfs/dbraw/zinc/12/68/64/546126864.db2.gz LIDKFUSIWJEFDO-BLLLJJGKSA-N 1 1 356.463 2.078 10 70 FEIEMO CCS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H]2C[N@H+](C(C)C)C[C@@H]2C)c1 ZINC000161399457 546126868 /nfs/dbraw/zinc/12/68/68/546126868.db2.gz LIDKFUSIWJEFDO-BLLLJJGKSA-N 1 1 356.463 2.078 10 70 FEIEMO CCc1nc(C[NH+]2CCC(CNC(=O)C[C@@H](O)C(C)C)CC2)cs1 ZINC000159703321 326939749 /nfs/dbraw/zinc/93/97/49/326939749.db2.gz JFTRVCFINCYDRA-MRXNPFEDSA-N 1 1 353.532 2.441 10 70 FEIEMO O=C(N[C@@H]1CCO[C@H](C2CC2)C1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000160659903 326972841 /nfs/dbraw/zinc/97/28/41/326972841.db2.gz LDLPECFHVUNXLK-AQNXPRMDSA-N 1 1 373.497 2.005 10 70 FEIEMO C[N@@H+](CCN1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)cc1 ZINC000159786569 545980623 /nfs/dbraw/zinc/98/06/23/545980623.db2.gz VFUDWSRRGSPFOF-UHFFFAOYSA-N 1 1 357.355 2.384 10 70 FEIEMO Cc1ccc(CNC(=O)NCC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)cc1 ZINC000160412104 546038306 /nfs/dbraw/zinc/03/83/06/546038306.db2.gz OLUPISHRXIMCOK-GOSISDBHSA-N 1 1 360.502 2.031 10 70 FEIEMO CCOCC[N@@H+]1CCN(C(=O)Nc2ccn(CC(F)(F)F)n2)C[C@H]1C ZINC000160472086 546043874 /nfs/dbraw/zinc/04/38/74/546043874.db2.gz CTCGHWNEKWPJMF-GFCCVEGCSA-N 1 1 363.384 2.020 10 70 FEIEMO CCOCC[N@H+]1CCN(C(=O)Nc2ccn(CC(F)(F)F)n2)C[C@H]1C ZINC000160472086 546043880 /nfs/dbraw/zinc/04/38/80/546043880.db2.gz CTCGHWNEKWPJMF-GFCCVEGCSA-N 1 1 363.384 2.020 10 70 FEIEMO CCOCC[N@H+]1CCN(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)C[C@H]1CC ZINC000161157021 546104939 /nfs/dbraw/zinc/10/49/39/546104939.db2.gz ACRLNJAAMWEBSL-XDNAFOTISA-N 1 1 365.518 2.086 10 70 FEIEMO CC[C@H]1CN(C(=O)Nc2ccn(CC(F)(F)F)n2)CC[N@@H+]1CCOC ZINC000160472361 546044266 /nfs/dbraw/zinc/04/42/66/546044266.db2.gz OQVIRJZKQWRFRB-LBPRGKRZSA-N 1 1 363.384 2.020 10 70 FEIEMO CC[C@H]1CN(C(=O)Nc2ccn(CC(F)(F)F)n2)CC[N@H+]1CCOC ZINC000160472361 546044274 /nfs/dbraw/zinc/04/42/74/546044274.db2.gz OQVIRJZKQWRFRB-LBPRGKRZSA-N 1 1 363.384 2.020 10 70 FEIEMO COC(=O)c1ccccc1N(C)C(=O)C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000161051422 546095727 /nfs/dbraw/zinc/09/57/27/546095727.db2.gz ALZMBXVHLHZUSV-QRWLVFNGSA-N 1 1 360.454 2.063 10 70 FEIEMO CCc1nc(C[NH+]2CCC(CNC(=O)C[C@H](O)C(C)C)CC2)cs1 ZINC000159703181 326939746 /nfs/dbraw/zinc/93/97/46/326939746.db2.gz JFTRVCFINCYDRA-INIZCTEOSA-N 1 1 353.532 2.441 10 70 FEIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)CCn1cnc2sccc2c1=O ZINC000160421910 546039569 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