smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(=O)c2ccc(C(=O)O[C@@H](C)c3cccnc3)cc2[n-]c1=S ZINC000113684685 700574106 /nfs/dbraw/zinc/57/41/06/700574106.db2.gz HGJGBFAMEWYMNL-NSHDSACASA-N -1 0 355.419 3.018 10 0 FGAERM Cc1ncc(CN2CCN(Cc3c([O-])ccc(Cl)c3F)CC2)s1 ZINC000191334632 712834326 /nfs/dbraw/zinc/83/43/26/712834326.db2.gz MOOYAFMVRWLCIS-UHFFFAOYSA-N -1 0 355.866 3.267 10 0 FGAERM Cc1oc(C)c(S(=O)(=O)N[C@@H](C)c2cccc(Cl)c2)c1C(=O)[O-] ZINC000237504781 713592466 /nfs/dbraw/zinc/59/24/66/713592466.db2.gz OIQFRSLDCPJDNG-QMMMGPOBSA-N -1 0 357.815 3.288 10 0 FGAERM CC(C)(C)OCC[C@@H](NC(=O)c1cc(Cl)sc1Cl)C(=O)[O-] ZINC000262109642 713719082 /nfs/dbraw/zinc/71/90/82/713719082.db2.gz ILTVSSLSGADFJF-MRVPVSSYSA-N -1 0 354.255 3.443 10 0 FGAERM CCSCc1ccc(C(=O)N[C@@H](CCOC(C)(C)C)C(=O)[O-])cc1 ZINC000262143052 713720020 /nfs/dbraw/zinc/72/00/20/713720020.db2.gz IUVCOCHXSZVSNJ-HNNXBMFYSA-N -1 0 353.484 3.328 10 0 FGAERM Cc1ccc(Br)cc1C(=O)N[C@H](CCOC(C)(C)C)C(=O)[O-] ZINC000262175696 713720648 /nfs/dbraw/zinc/72/06/48/713720648.db2.gz LULYXYZNBCIBJE-CYBMUJFWSA-N -1 0 372.259 3.146 10 0 FGAERM CCCC[C@@H](NC(=O)CSCC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000262267266 713723138 /nfs/dbraw/zinc/72/31/38/713723138.db2.gz HQGKKNMXLHJGMX-CYBMUJFWSA-N -1 0 357.859 3.016 10 0 FGAERM O=C([O-])[C@@H](CNC(=O)CCSc1ccc(Cl)cc1)C1CCOCC1 ZINC000262852748 713730118 /nfs/dbraw/zinc/73/01/18/713730118.db2.gz DHUBTANAJKRTCN-HNNXBMFYSA-N -1 0 371.886 3.066 10 0 FGAERM C[C@H](Sc1ccccc1Cl)C(=O)NC[C@H](C(=O)[O-])C1CCOCC1 ZINC000262978468 713732638 /nfs/dbraw/zinc/73/26/38/713732638.db2.gz PEHVTWBKZUCPCX-AAEUAGOBSA-N -1 0 371.886 3.064 10 0 FGAERM Cc1c(C(=O)NC[C@H](C(=O)[O-])C2CCOCC2)sc2cccc(F)c12 ZINC000263058450 713735079 /nfs/dbraw/zinc/73/50/79/713735079.db2.gz WZVZPNVXDLXKJY-LBPRGKRZSA-N -1 0 365.426 3.206 10 0 FGAERM CC(C)[C@H]1OCCC[C@@H]1Nc1ccnc(NC(C)(C)CCC(=O)[O-])n1 ZINC000263397148 713744744 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O=C([O-])COc1cc(-c2ccncc2)nc(Nc2c(F)cccc2F)n1 ZINC000073702038 205033069 /nfs/dbraw/zinc/03/30/69/205033069.db2.gz ADNAPDFOEZWQGL-UHFFFAOYSA-N -1 0 358.304 3.024 10 0 FGAERM COc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)CCCC3)cc1Cl ZINC000073704699 205034471 /nfs/dbraw/zinc/03/44/71/205034471.db2.gz RKBAVEIAWZAOIT-UHFFFAOYSA-N -1 0 363.801 3.224 10 0 FGAERM CCN1C(=O)c2cc(OC)c(OC)cc2[C@H](C(=O)[O-])[C@H]1c1cccc(C)c1 ZINC000049452884 205171831 /nfs/dbraw/zinc/17/18/31/205171831.db2.gz HPXHBHLBJSQMMO-RBUKOAKNSA-N -1 0 369.417 3.397 10 0 FGAERM CS(=O)(=O)Nc1cccc(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c1 ZINC000065355069 205338320 /nfs/dbraw/zinc/33/83/20/205338320.db2.gz QAONPPDHJOAXGX-UHFFFAOYSA-N -1 0 359.325 3.442 10 0 FGAERM CCn1nc(CC(C)C)cc1C(=O)N[C@]1(C(=O)[O-])CCCc2ccccc21 ZINC000095511491 205774864 /nfs/dbraw/zinc/77/48/64/205774864.db2.gz SOSUUSGUZSQLLL-OAQYLSRUSA-N -1 0 369.465 3.148 10 0 FGAERM Cc1csc([N-]S(=O)(=O)c2ccc(Br)cc2F)n1 ZINC000161954261 206229351 /nfs/dbraw/zinc/22/93/51/206229351.db2.gz LXXNVOCQNCZWII-UHFFFAOYSA-N -1 0 351.222 3.154 10 0 FGAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2ccccn2)nc(-c2ccncc2)n1 ZINC000073679451 132376746 /nfs/dbraw/zinc/37/67/46/132376746.db2.gz XLINUKGKHBOEOO-QGZVFWFLSA-N -1 0 361.405 3.044 10 0 FGAERM O=C([O-])[C@@H]1CCCCN1c1cc(-c2ccccn2)nc(-c2cccnc2)n1 ZINC000073679491 132376947 /nfs/dbraw/zinc/37/69/47/132376947.db2.gz VAVGSTJMYNZTTA-KRWDZBQOSA-N -1 0 361.405 3.044 10 0 FGAERM C[C@H]1CCc2cc(F)ccc2N1c1nc2c(c(OCC(=O)[O-])n1)CCC2 ZINC000073704989 132377146 /nfs/dbraw/zinc/37/71/46/132377146.db2.gz WPOMSSUIJZRSFI-NSHDSACASA-N -1 0 357.385 3.041 10 0 FGAERM CCc1ccc(-c2cc3c(N4CCC(C(=O)[O-])CC4)nccn3n2)cc1 ZINC000070459190 136138277 /nfs/dbraw/zinc/13/82/77/136138277.db2.gz JSOWEJWCMMAVOF-UHFFFAOYSA-N -1 0 350.422 3.260 10 0 FGAERM CCc1ccc(-c2cc3c(N4CCC[C@H](C(=O)[O-])C4)nccn3n2)cc1 ZINC000070459206 136138308 /nfs/dbraw/zinc/13/83/08/136138308.db2.gz JYPHCRGPIYSSQS-INIZCTEOSA-N -1 0 350.422 3.260 10 0 FGAERM O=C([O-])C[C@H](NC(=O)c1sccc1Br)c1ccccc1 ZINC000070164333 494042304 /nfs/dbraw/zinc/04/23/04/494042304.db2.gz AYZIUSNTLDLGHL-NSHDSACASA-N -1 0 354.225 3.456 10 0 FGAERM CCOc1cc(CN2C[C@@H](C(=O)[O-])CC2=O)ccc1OCc1ccccc1 ZINC000008016692 494060837 /nfs/dbraw/zinc/06/08/37/494060837.db2.gz NTSIIXYVIYAQTH-KRWDZBQOSA-N -1 0 369.417 3.097 10 0 FGAERM Cc1ccc(-n2[n-]c(C(=O)N[C@H](C)c3ccc(C)c(F)c3)cc2=O)cc1 ZINC000088352698 494229810 /nfs/dbraw/zinc/22/98/10/494229810.db2.gz WECVRJYCEUJWGI-CQSZACIVSA-N -1 0 353.397 3.413 10 0 FGAERM C[C@H](Oc1ccc(F)cc1)C(=O)N1CCC(C(=O)[O-])(c2ccccc2)CC1 ZINC000013186652 494280686 /nfs/dbraw/zinc/28/06/86/494280686.db2.gz MVIZRGJZSBWUHR-HNNXBMFYSA-N -1 0 371.408 3.238 10 0 FGAERM O=C([O-])c1cc(Br)ccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000013342865 494285352 /nfs/dbraw/zinc/28/53/52/494285352.db2.gz OAHKAWNIJOIDTE-UHFFFAOYSA-N -1 0 374.187 3.087 10 0 FGAERM O=S(=O)(Cc1cccc(F)c1)[N-][C@H](Cc1ccccc1)C(F)(F)F ZINC000122003953 494907674 /nfs/dbraw/zinc/90/76/74/494907674.db2.gz VLCAOWQREKTTLY-OAHLLOKOSA-N -1 0 361.360 3.419 10 0 FGAERM COc1cccc(CS(=O)(=O)[N-][C@H](Cc2ccccc2)C(F)(F)F)c1 ZINC000122028717 494912778 /nfs/dbraw/zinc/91/27/78/494912778.db2.gz YTNVAHPIUYETCA-MRXNPFEDSA-N -1 0 373.396 3.288 10 0 FGAERM O=C(c1ccc(Cl)c(Cl)c1[O-])N1CCO[C@H](c2nccs2)C1 ZINC000111620796 495090475 /nfs/dbraw/zinc/09/04/75/495090475.db2.gz KCJQNOLESRZDRL-JTQLQIEISA-N -1 0 359.234 3.369 10 0 FGAERM O=C(c1cc(Cl)cc(Br)c1[O-])N1CCN2CCCC[C@H]2C1 ZINC000176271658 495572942 /nfs/dbraw/zinc/57/29/42/495572942.db2.gz CIFJEWUWMXSWJM-NSHDSACASA-N -1 0 373.678 3.118 10 0 FGAERM O=C(c1c([O-])cccc1F)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000185568131 495624133 /nfs/dbraw/zinc/62/41/33/495624133.db2.gz RNOZBVAHZTZBMV-OCCSQVGLSA-N -1 0 369.314 3.498 10 0 FGAERM O=C(c1ccc([O-])c(Cl)c1)N1CCN(c2nc3ccccc3o2)CC1 ZINC000172411503 496287098 /nfs/dbraw/zinc/28/70/98/496287098.db2.gz VCRCZCDWASYKFS-UHFFFAOYSA-N -1 0 357.797 3.149 10 0 FGAERM CCC[C@H](NC(=O)c1sc(COc2ccc(F)cc2)nc1C)C(=O)[O-] ZINC000185020006 496625221 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3.118 10 0 FGAERM O=C([O-])[C@H]1CC[C@H](C(=O)N[C@@H]2CCc3cc(Br)ccc32)CC1 ZINC000262723281 497608972 /nfs/dbraw/zinc/60/89/72/497608972.db2.gz QYBGLVVUQVLOPJ-UEKVPHQBSA-N -1 0 366.255 3.444 10 0 FGAERM C[C@H](C(=O)NC[C@H](C(=O)[O-])C1CCOCC1)c1ccc(Cl)c(Cl)c1 ZINC000262823991 497629493 /nfs/dbraw/zinc/62/94/93/497629493.db2.gz ASRMWIBQUPACKC-GWCFXTLKSA-N -1 0 374.264 3.341 10 0 FGAERM Cc1noc(C)c1[C@@H](C)CC(=O)N[C@@H](C(=O)[O-])c1ccc(Cl)cc1 ZINC000262867523 497642686 /nfs/dbraw/zinc/64/26/86/497642686.db2.gz FFPIWBZMOHNYCY-XXFAHNHDSA-N -1 0 350.802 3.381 10 0 FGAERM C[C@H](C(=O)[O-])N(C)C(=O)C1(c2cccc(Br)c2)CCCC1 ZINC000262915254 497655072 /nfs/dbraw/zinc/65/50/72/497655072.db2.gz TYNJYKBLCDDWBP-LLVKDONJSA-N -1 0 354.244 3.192 10 0 FGAERM O=C([O-])[C@@H](NC(=O)c1cnc([C@H]2CCCO2)s1)c1ccc(Cl)cc1 ZINC000262976219 497671062 /nfs/dbraw/zinc/67/10/62/497671062.db2.gz QLBFEPNUQSUEFH-YPMHNXCESA-N -1 0 366.826 3.204 10 0 FGAERM C[C@H](CCc1ccc(Br)cc1)NC(=O)N(C)C[C@@H](C)C(=O)[O-] ZINC000263041817 497689590 /nfs/dbraw/zinc/68/95/90/497689590.db2.gz QJKZXRWRQAYPMP-VXGBXAGGSA-N -1 0 371.275 3.132 10 0 FGAERM Cc1ccc(OCCC(=O)Nc2ccc(OCC(=O)[O-])cc2C)c(C)c1 ZINC000263067984 497697746 /nfs/dbraw/zinc/69/77/46/497697746.db2.gz ZFOFSGQIKWMIKH-UHFFFAOYSA-N -1 0 357.406 3.483 10 0 FGAERM COc1ccc([C@@H](NC(=O)[C@H]2CCc3ccccc32)C(=O)[O-])cc1Cl ZINC000263132488 497713566 /nfs/dbraw/zinc/71/35/66/497713566.db2.gz SWLBMXPMVMRDRV-WMLDXEAASA-N -1 0 359.809 3.321 10 0 FGAERM CC(C)COc1ccc(C(C)(C)CNC(=O)N(C)CCC(=O)[O-])cc1 ZINC000263293909 497752474 /nfs/dbraw/zinc/75/24/74/497752474.db2.gz VTIDSLXQKMRZMD-UHFFFAOYSA-N -1 0 350.459 3.115 10 0 FGAERM C[C@@H](NC(=O)N1C[C@H](C)C[C@@H](C(=O)[O-])C1)c1ccc(OC(F)F)cc1 ZINC000263338252 497761682 /nfs/dbraw/zinc/76/16/82/497761682.db2.gz MWUOAGGKUYKIHV-NQBHXWOUSA-N -1 0 356.369 3.101 10 0 FGAERM O=C([O-])[C@H]1CCCN(c2ncc(Br)cc2C(F)(F)F)C1 ZINC000263362642 497767440 /nfs/dbraw/zinc/76/74/40/497767440.db2.gz UUUJEIYQUZCKGB-ZETCQYMHSA-N -1 0 353.138 3.164 10 0 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10 0 FGAERM C[C@H](Cc1ccccc1Cl)C(=O)N[C@H](CCOC(C)(C)C)C(=O)[O-] ZINC000263541591 497798262 /nfs/dbraw/zinc/79/82/62/497798262.db2.gz RDUNADYLUKCAHS-IUODEOHRSA-N -1 0 355.862 3.293 10 0 FGAERM CCc1cc(=O)[nH]c(CN2C[C@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)n1 ZINC000246785176 497810823 /nfs/dbraw/zinc/81/08/23/497810823.db2.gz RXVFCCIMBQEHDA-CABCVRRESA-N -1 0 367.371 3.071 10 0 FGAERM CCc1ccc(CC(=O)[O-])c(I)c1OC(F)F ZINC000575654788 505988267 /nfs/dbraw/zinc/98/82/67/505988267.db2.gz GBMJDQOZBAAONY-UHFFFAOYSA-N -1 0 356.106 3.082 10 0 FGAERM O=C([O-])/C=C/c1cc(F)c(I)cc1Br ZINC000575688858 505990487 /nfs/dbraw/zinc/99/04/87/505990487.db2.gz VEPDOONHXIGZJZ-OWOJBTEDSA-N -1 0 370.943 3.291 10 0 FGAERM O=C([O-])Cc1ccc(Br)c(OC(F)F)c1Br ZINC000396077155 499562805 /nfs/dbraw/zinc/56/28/05/499562805.db2.gz MBVWVNFWKCNRQE-UHFFFAOYSA-N -1 0 359.948 3.440 10 0 FGAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3cccs3)n2)cc1 ZINC000073707020 523114590 /nfs/dbraw/zinc/11/45/90/523114590.db2.gz ZFOADVPKGIDGTG-UHFFFAOYSA-N 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CC(C)c1ccc(-c2csc3ncnc(N[C@H](CO)C(=O)[O-])c23)cc1 ZINC000082584423 205647959 /nfs/dbraw/zinc/64/79/59/205647959.db2.gz BEUQOJQXFWOAME-CQSZACIVSA-N -1 0 357.435 3.339 10 0 FGAERM CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc3c2CCCC3)C[C@@H]1C(=O)[O-] ZINC000098088505 205934902 /nfs/dbraw/zinc/93/49/02/205934902.db2.gz COSSSEBWMPBNFU-GOEBONIOSA-N -1 0 361.438 3.407 10 0 FGAERM CC(C)(C)OC(=O)N1C[C@H](Oc2cccc3cccnc32)C[C@@H]1C(=O)[O-] ZINC000098088704 205935544 /nfs/dbraw/zinc/93/55/44/205935544.db2.gz OZSKDIYBVVSZNP-ZIAGYGMSSA-N -1 0 358.394 3.076 10 0 FGAERM COc1cc(C(=O)n2c(C)c(C(=O)[O-])c3ccccc32)cc(OC)c1OC ZINC000226367714 206124413 /nfs/dbraw/zinc/12/44/13/206124413.db2.gz HDNNZHWHEVKWQQ-UHFFFAOYSA-N -1 0 369.373 3.362 10 0 FGAERM O=C([O-])[C@@H]1CCCCN1c1cc(-c2cccnc2)nc(-c2cccnc2)n1 ZINC000073679484 132376867 /nfs/dbraw/zinc/37/68/67/132376867.db2.gz SCBYFBXWDQULOQ-KRWDZBQOSA-N -1 0 361.405 3.044 10 0 FGAERM CCCCC[C@H](O)c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)[O-] ZINC000028869283 493805434 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O=C([O-])COc1cc(-c2ccncc2)nc(Nc2cc(F)ccc2F)n1 ZINC000073701968 221566705 /nfs/dbraw/zinc/56/67/05/221566705.db2.gz NTIALMQQHZNCGH-UHFFFAOYSA-N -1 0 358.304 3.024 10 0 FGAERM O=C([O-])c1nn(Cc2cc3ccccc3nc2Cl)c(=O)c2ccccc21 ZINC000020820038 263382527 /nfs/dbraw/zinc/38/25/27/263382527.db2.gz YHXLZRDXIDRDNR-UHFFFAOYSA-N -1 0 365.776 3.345 10 0 FGAERM O=C([O-])Cc1c(Br)ccc(OC(F)F)c1Br ZINC000396078866 499562939 /nfs/dbraw/zinc/56/29/39/499562939.db2.gz QYGCUTGWVDYENW-UHFFFAOYSA-N -1 0 359.948 3.440 10 0 FGAERM CCCCC[C@@H](O)c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)[O-] ZINC000028869286 493805556 /nfs/dbraw/zinc/80/55/56/493805556.db2.gz DQSXZOGBCINPCW-WANAGLFOSA-N -1 0 350.455 3.290 10 0 FGAERM O=C(CSc1n[n-]c(=S)s1)N[C@H]1CCC[C@H](C(F)(F)F)C1 ZINC000081129629 493837382 /nfs/dbraw/zinc/83/73/82/493837382.db2.gz BWTDTPVGENJHBO-BQBZGAKWSA-N -1 0 357.448 3.156 10 0 FGAERM Nc1cccc([N-]S(=O)(=O)c2ccc(Br)cc2Cl)c1 ZINC000034955850 494071547 /nfs/dbraw/zinc/07/15/47/494071547.db2.gz 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495556206 /nfs/dbraw/zinc/55/62/06/495556206.db2.gz LJQPZCQAJKNOEZ-SNVBAGLBSA-N -1 0 360.237 3.314 10 0 FGAERM O=C(N[C@@H]1CCN(c2ccccn2)C1)c1ccc(Cl)c(Cl)c1[O-] ZINC000159043210 495643436 /nfs/dbraw/zinc/64/34/36/495643436.db2.gz QZRMFVVNOSFINF-SNVBAGLBSA-N -1 0 352.221 3.103 10 0 FGAERM C[C@H](c1ccccc1)N(CC(N)=O)C(=O)c1ccc(Cl)c(Cl)c1[O-] ZINC000179799222 495737780 /nfs/dbraw/zinc/73/77/80/495737780.db2.gz FEXUKUSHAIAXMA-SNVBAGLBSA-N -1 0 367.232 3.388 10 0 FGAERM Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000174656350 496048305 /nfs/dbraw/zinc/04/83/05/496048305.db2.gz BUXQUDGPBDDLJW-AWEZNQCLSA-N -1 0 356.451 3.444 10 0 FGAERM CCC[C@@H](NC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c21)C(=O)[O-] ZINC000185008311 496620784 /nfs/dbraw/zinc/62/07/84/496620784.db2.gz XMHBIDWNFSZFDC-CQSZACIVSA-N -1 0 371.393 3.391 10 0 FGAERM O=C([O-])C=Cc1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1 ZINC000226322959 497081577 /nfs/dbraw/zinc/08/15/77/497081577.db2.gz YDWQAPYXJWEKAA-RMKNXTFCSA-N -1 0 374.849 3.494 10 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358.482 3.362 10 0 FGAERM C[C@H](C(=O)[O-])N(CC(=O)N[C@@H](c1ccccc1)C1CCCCC1)C1CC1 ZINC000263191646 497728830 /nfs/dbraw/zinc/72/88/30/497728830.db2.gz VUPHFEVNGDLRDO-QRWLVFNGSA-N -1 0 358.482 3.362 10 0 FGAERM COc1ccc([C@H]2CCCCCN2C(=O)CN([C@@H](C)C(=O)[O-])C2CC2)cc1 ZINC000263209712 497733780 /nfs/dbraw/zinc/73/37/80/497733780.db2.gz YVBGFZJGAMFHTF-HNAYVOBHSA-N -1 0 374.481 3.076 10 0 FGAERM C[C@H](CN(C)C(=O)NC[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000263328619 497758804 /nfs/dbraw/zinc/75/88/04/497758804.db2.gz BWDZTYKXYVPANG-GBIKHYSHSA-N -1 0 359.253 3.459 10 0 FGAERM CN(CCC(=O)[O-])C(=O)N[C@H]1c2cccc(Br)c2CC1(C)C ZINC000263346560 497763965 /nfs/dbraw/zinc/76/39/65/497763965.db2.gz GRUXQVYMNWCDLD-AWEZNQCLSA-N -1 0 369.259 3.189 10 0 FGAERM C[C@H](CN(C)C(=O)N[C@@H](c1cccc(OC(F)(F)F)c1)C1CC1)C(=O)[O-] ZINC000263348831 497764298 /nfs/dbraw/zinc/76/42/98/497764298.db2.gz HGDOICMAGWQDGY-QMTHXVAHSA-N -1 0 374.359 3.398 10 0 FGAERM CC(C)c1csc([C@H]2CCCN(C(=O)c3cc(C(=O)[O-])ccn3)C2)n1 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CMCXSXCZWATABK-KBPBESRZSA-N -1 0 365.401 3.190 10 0 FGAERM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)[C@H](C)c1ccc(CC(C)C)cc1 ZINC000155824520 705092011 /nfs/dbraw/zinc/09/20/11/705092011.db2.gz GXGAGFDCUWLFGL-GFCCVEGCSA-N -1 0 364.467 3.099 10 0 FGAERM Cc1cc(C(=O)[O-])c(F)c(S(=O)(=O)N[C@H](C)c2ccc(F)c(F)c2)c1 ZINC000184877683 712677868 /nfs/dbraw/zinc/67/78/68/712677868.db2.gz RWNBXQGYEBUGDH-SECBINFHSA-N -1 0 373.352 3.150 10 0 FGAERM C[C@H]1CCc2nc([N-]S(=O)(=O)CCOc3ccccc3)sc2C1 ZINC000223444855 713570776 /nfs/dbraw/zinc/57/07/76/713570776.db2.gz GTTYAHIOFJSKGO-LBPRGKRZSA-N -1 0 352.481 3.089 10 0 FGAERM CCC[C@H](NC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2)c1C)C(=O)[O-] ZINC000236985902 713586339 /nfs/dbraw/zinc/58/63/39/713586339.db2.gz RJPJQNCLQNHMOD-INIZCTEOSA-N -1 0 363.845 3.055 10 0 FGAERM CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2ccc(Br)o2)C1 ZINC000238151685 713601459 /nfs/dbraw/zinc/60/14/59/713601459.db2.gz BKIDHBWLCSFCKQ-RKDXNWHRSA-N -1 0 360.204 3.077 10 0 FGAERM O=C([N-]S(=O)(=O)/C=C\c1ccccc1)[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 ZINC000255192962 713687039 /nfs/dbraw/zinc/68/70/39/713687039.db2.gz PRIUGHSLUKUFDL-SFRZCGLPSA-N -1 0 363.385 3.185 10 0 FGAERM Cc1cc(O[C@H](C)C(=O)N[C@@H](CCOC(C)(C)C)C(=O)[O-])ccc1Cl ZINC000262153830 713720455 /nfs/dbraw/zinc/72/04/55/713720455.db2.gz NGZPVDGLFFHFPM-DOMZBBRYSA-N -1 0 371.861 3.190 10 0 FGAERM O=C([O-])[C@@H]1CN(C(=O)Nc2cc(Cl)ccc2F)C[C@H]1C(F)(F)F ZINC000263474432 713746983 /nfs/dbraw/zinc/74/69/83/713746983.db2.gz IUHHMXQNOHUBPH-HTQZYQBOSA-N -1 0 354.687 3.206 10 0 FGAERM COc1cccc(CCC(=O)N[C@@H]2CCCCCC[C@@H]2C(=O)[O-])c1F ZINC000263528768 713748619 /nfs/dbraw/zinc/74/86/19/713748619.db2.gz LJLBOHKYDKEPPE-LSDHHAIUSA-N -1 0 351.418 3.307 10 0 FGAERM CCCC[C@@H](Nc1ncc(Cn2cc(Br)cn2)s1)C(=O)[O-] ZINC000263538690 713748748 /nfs/dbraw/zinc/74/87/48/713748748.db2.gz BEVOXFYPUHHRNA-LLVKDONJSA-N -1 0 373.276 3.206 10 0 FGAERM CC(C)C[C@H](C)c1nc2n(c1C(=O)[O-])CCN(C(=O)OC(C)(C)C)C2 ZINC000536955817 714431564 /nfs/dbraw/zinc/43/15/64/714431564.db2.gz RCQRVQDBWZMAFW-LBPRGKRZSA-N -1 0 351.447 3.482 10 0 FGAERM O=C([O-])[C@@H](CNc1ncc(C(F)(F)F)cc1Cl)C1CCOCC1 ZINC000863733009 733000026 /nfs/dbraw/zinc/00/00/26/733000026.db2.gz FTRFQGLUQWPKQS-JTQLQIEISA-N -1 0 352.740 3.293 10 0 FGAERM Cc1cc([O-])c(C2=Nc3ccccc3N[C@@H](c3ccnn3C)C2)c(=O)o1 ZINC000227173196 209369124 /nfs/dbraw/zinc/36/91/24/209369124.db2.gz DJDZOWHXKHQXBX-CQSZACIVSA-N -1 0 350.378 3.065 10 0 FGAERM Cc1nc(C(F)(F)F)c(C(=O)c2cc(Cl)ccc2[O-])cc1C(N)=O ZINC000141004828 209379121 /nfs/dbraw/zinc/37/91/21/209379121.db2.gz AQSRLDOYLSXUJX-UHFFFAOYSA-N -1 0 358.703 3.098 10 0 FGAERM CCC[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)c1sccc1Br ZINC000104289205 209260302 /nfs/dbraw/zinc/26/03/02/209260302.db2.gz DYRRBBVCZICQEH-BDAKNGLRSA-N -1 0 364.286 3.279 10 0 FGAERM CC(C)(C)OC(=O)N1C[C@H](Oc2ccc(F)cc2Cl)C[C@@H]1C(=O)[O-] ZINC000098088519 209205135 /nfs/dbraw/zinc/20/51/35/209205135.db2.gz STNUIKGLJLSHPH-ZYHUDNBSSA-N -1 0 359.781 3.321 10 0 FGAERM COC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)/C=C\C(=O)[O-] ZINC000008240343 207225183 /nfs/dbraw/zinc/22/51/83/207225183.db2.gz OJSOBDVFOVQFSP-IQQGHNRFSA-N -1 0 359.403 3.266 10 0 FGAERM CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC/C=C\CCC(=O)[O-] ZINC000033956037 208102529 /nfs/dbraw/zinc/10/25/29/208102529.db2.gz JTYIBILYKUHKTE-WLPXDPPTSA-N -1 0 368.514 3.433 10 0 FGAERM CCOC(=O)c1c(NC(=O)/C=C(/C)C(=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000033721585 208098082 /nfs/dbraw/zinc/09/80/82/208098082.db2.gz HKISSIXBOSBTDN-URLRMUCDSA-N -1 0 351.424 3.019 10 0 FGAERM C[C@@H](O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000035188865 208118462 /nfs/dbraw/zinc/11/84/62/208118462.db2.gz UQLQPWZYBKTYSK-MRVPVSSYSA-N -1 0 362.270 3.365 10 0 FGAERM O=S(=O)([N-]c1cccc(Br)c1)c1cnc(Cl)s1 ZINC000035233019 208118499 /nfs/dbraw/zinc/11/84/99/208118499.db2.gz NMDWSAFKCVDGFQ-UHFFFAOYSA-N -1 0 353.650 3.360 10 0 FGAERM COCc1cc(OCCC(=O)[O-])nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073662621 208187610 /nfs/dbraw/zinc/18/76/10/208187610.db2.gz GOUVJNDOZUPZOS-UHFFFAOYSA-N -1 0 356.300 3.162 10 0 FGAERM O=C([O-])C[C@H](c1cccc(Br)c1)N1C(=O)c2ccccc2C1=O ZINC000019784116 220295569 /nfs/dbraw/zinc/29/55/69/220295569.db2.gz KOLOGZJILHYYGL-CQSZACIVSA-N -1 0 374.190 3.261 10 0 FGAERM O=C([O-])c1cn(Cc2cc(F)cc(F)c2)c2cc(F)c(F)cc2c1=O ZINC000057346400 208501562 /nfs/dbraw/zinc/50/15/62/208501562.db2.gz JMLWRZRZNWEOIN-UHFFFAOYSA-N -1 0 351.255 3.304 10 0 FGAERM CC(C)C(=O)Nc1ccc(N2CCN(c3ccccc3)CC2)cc1C(=O)[O-] ZINC000064589687 136133443 /nfs/dbraw/zinc/13/34/43/136133443.db2.gz PPMGYAKPGANCTN-UHFFFAOYSA-N -1 0 367.449 3.306 10 0 FGAERM COc1ccc(C(=O)c2c(C)n(CC(=O)[O-])c3cc(OC)ccc32)cc1 ZINC000004213067 493869500 /nfs/dbraw/zinc/86/95/00/493869500.db2.gz NWNBRKHCXIQLDT-UHFFFAOYSA-N -1 0 353.374 3.283 10 0 in-man FGAERM O=C([O-])[C@H]1CCC[C@@H]1CC(=O)c1cccc(I)c1 ZINC000083328577 494014461 /nfs/dbraw/zinc/01/44/61/494014461.db2.gz UQCHWAXAZHUWKE-SKDRFNHKSA-N -1 0 358.175 3.365 10 0 FGAERM CC[C@@H](C)[C@@H](NC(=O)Cn1ccc2cc(Br)ccc21)C(=O)[O-] ZINC000098041232 495051838 /nfs/dbraw/zinc/05/18/38/495051838.db2.gz GODLOYDZGJSCCM-MEBBXXQBSA-N -1 0 367.243 3.019 10 0 FGAERM O=C([O-])c1cccc(F)c1NS(=O)(=O)c1cccc(Br)c1 ZINC000129473373 495250596 /nfs/dbraw/zinc/25/05/96/495250596.db2.gz HYTJRRPTMJIFQR-UHFFFAOYSA-N -1 0 374.187 3.087 10 0 FGAERM CN(Cc1ccccc1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1[O-] ZINC000106909069 495509749 /nfs/dbraw/zinc/50/97/49/495509749.db2.gz QNLLQHBFXNRRSS-UHFFFAOYSA-N -1 0 367.232 3.087 10 0 FGAERM Cc1csc([C@H]2CCCN(C(=O)CSc3n[n-]c(=S)s3)C2)n1 ZINC000176472198 495661697 /nfs/dbraw/zinc/66/16/97/495661697.db2.gz YZVZKUWKISLTJV-VIFPVBQESA-N -1 0 372.566 3.464 10 0 FGAERM CC[C@@](COC)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000227547492 497089541 /nfs/dbraw/zinc/08/95/41/497089541.db2.gz LJWZLLWUUGVFDO-NRFANRHFSA-N -1 0 369.417 3.405 10 0 FGAERM O=C([O-])CSc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccccc1 ZINC000256047694 497382414 /nfs/dbraw/zinc/38/24/14/497382414.db2.gz OADDIYIXZWZNCE-UHFFFAOYSA-N -1 0 351.387 3.044 10 0 FGAERM O=C([O-])[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1C[C@H]1c1ccc(F)cc1F ZINC000262423886 497553561 /nfs/dbraw/zinc/55/35/61/497553561.db2.gz QSSRRMHECBPQJE-BQFCYCMXSA-N -1 0 357.356 3.106 10 0 FGAERM Cc1cccc(C[C@H](CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2F)C(=O)[O-])c1 ZINC000262553740 497572675 /nfs/dbraw/zinc/57/26/75/497572675.db2.gz XQLCCILEZZMENX-FHLIZLRMSA-N -1 0 373.399 3.436 10 0 FGAERM CCCCCOc1ccc(C(=O)NC[C@H](C(=O)[O-])C2CCOCC2)cc1 ZINC000262888023 497648455 /nfs/dbraw/zinc/64/84/55/497648455.db2.gz HPQHKELGSULIJO-SFHVURJKSA-N -1 0 363.454 3.113 10 0 FGAERM O=C([O-])[C@H](CNC(=O)CCc1ccc(Cl)cc1Cl)C1CCOCC1 ZINC000262927760 497658052 /nfs/dbraw/zinc/65/80/52/497658052.db2.gz KYTGFOWWVFCHRW-CQSZACIVSA-N -1 0 374.264 3.170 10 0 FGAERM Cc1coc(CC(=O)[O-])c1C(=O)N1CCO[C@H](c2cccc(Cl)c2)C1 ZINC000262957602 497666557 /nfs/dbraw/zinc/66/65/57/497666557.db2.gz NNXCHBCDUUEGDB-HNNXBMFYSA-N -1 0 363.797 3.082 10 0 FGAERM O=C([O-])[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H]1C[C@H]1c1c(F)cccc1Cl ZINC000262969018 497669053 /nfs/dbraw/zinc/66/90/53/497669053.db2.gz MNYYBZZHSLRNRF-YZELDIBWSA-N -1 0 351.805 3.294 10 0 FGAERM Cc1coc(CC(=O)[O-])c1C(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1 ZINC000263000960 497676789 /nfs/dbraw/zinc/67/67/89/497676789.db2.gz RDAHJOJOBNNVKH-KSSFIOAISA-N -1 0 361.369 3.004 10 0 FGAERM CCCc1c(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)cnn1-c1ccc(C)cc1 ZINC000263001076 497678249 /nfs/dbraw/zinc/67/82/49/497678249.db2.gz GCNBHIYTXGTAJK-OAHLLOKOSA-N -1 0 370.453 3.462 10 0 FGAERM CCOC(=O)c1c(CC)c(C)sc1NC(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000263015305 497682196 /nfs/dbraw/zinc/68/21/96/497682196.db2.gz IFWREIXCFQHDND-NSHDSACASA-N -1 0 368.455 3.124 10 0 FGAERM Cc1coc(CC(=O)[O-])c1C(=O)N[C@H](C[C@H]1CCOC1)c1ccccc1 ZINC000263020523 497683337 /nfs/dbraw/zinc/68/33/37/497683337.db2.gz TYHUHBSYHCPRRM-GDBMZVCRSA-N -1 0 357.406 3.113 10 0 FGAERM COc1ccc(OC)c([C@@H]2C[C@@H]2C(=O)N[C@@H](CC(=O)[O-])c2ccccc2)c1 ZINC000263037745 497687560 /nfs/dbraw/zinc/68/75/60/497687560.db2.gz DHMOWAYOBLUFNV-SZMVWBNQSA-N -1 0 369.417 3.140 10 0 FGAERM CCC1CCC(CNC(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)CC1 ZINC000263081331 497700637 /nfs/dbraw/zinc/70/06/37/497700637.db2.gz URDXYDNBIQKSMU-FIYWTHMPSA-N -1 0 350.381 3.107 10 0 FGAERM CC(C)c1noc(Cc2ccc(NC(=O)N3CCC[C@H](C(=O)[O-])C3)cc2)n1 ZINC000263143864 497716479 /nfs/dbraw/zinc/71/64/79/497716479.db2.gz ZZLUKWRLIRQNSE-AWEZNQCLSA-N -1 0 372.425 3.112 10 0 FGAERM COc1ccc(F)c2[nH]c(C(=O)N3[C@@H]4CCCC[C@@H]4C[C@H]3C(=O)[O-])cc21 ZINC000263170666 497722486 /nfs/dbraw/zinc/72/24/86/497722486.db2.gz QAZZDYDYUCJDIC-KMUNFCNLSA-N -1 0 360.385 3.174 10 0 FGAERM CC[C@H](C)n1ncc2c1nc(C)cc2C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000263286142 497750184 /nfs/dbraw/zinc/75/01/84/497750184.db2.gz UQTXBXHLTUPDCW-ZDUSSCGKSA-N -1 0 358.442 3.038 10 0 FGAERM C[C@H](CN(C)C(=O)NCC1(c2cccc(C(F)(F)F)c2)CC1)C(=O)[O-] ZINC000263303892 497754225 /nfs/dbraw/zinc/75/42/25/497754225.db2.gz 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