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[C@@H](CNC(=O)[O-])NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000824196229 603667206 /nfs/dbraw/zinc/66/72/06/603667206.db2.gz IHXGANHRAKDEDW-JTQLQIEISA-N -2 1 374.800 2.105 20 50 FEGDML CCc1[nH]c(C(=O)N[N-]C(=O)c2ccc(Cl)cc2F)c(C)c1C(=O)[O-] ZINC000830195775 601272236 /nfs/dbraw/zinc/27/22/36/601272236.db2.gz ALNZIBRJBURYFG-UHFFFAOYSA-N -2 1 367.764 2.451 20 50 FEGDML O=C([O-])c1cc(C(=O)N[N-]C(=O)c2c(Cl)cccc2Cl)ccn1 ZINC000833149255 601284219 /nfs/dbraw/zinc/28/42/19/601284219.db2.gz KNPLOGHMUWKWGP-UHFFFAOYSA-N -2 1 354.149 2.161 20 50 FEGDML O=C([O-])N[C@@H](CC(F)F)C(=O)N[N-]C(=O)c1c(Cl)cccc1Cl ZINC000834134092 606035331 /nfs/dbraw/zinc/03/53/31/606035331.db2.gz FYKQRJMBCLIEFK-ZETCQYMHSA-N -2 1 370.139 2.046 20 50 FEGDML O=C([O-])N1CCC[C@H]1CC(=O)N[N-]C(=O)c1c(Cl)cccc1Cl ZINC000831339873 602838383 /nfs/dbraw/zinc/83/83/83/602838383.db2.gz MNMALNHBTGYMNJ-QMMMGPOBSA-N -2 1 360.197 2.287 20 50 FEGDML O=C([O-])N[C@@H](C(=O)N[N-]C(=O)c1ccc(Cl)cc1F)c1ccccc1 ZINC000832752697 603514895 /nfs/dbraw/zinc/51/48/95/603514895.db2.gz TUCOVXRAUCBHHZ-CYBMUJFWSA-N -2 1 365.748 2.249 20 50 FEGDML O=C([O-])NC1CCC(NC(=O)N[N-]C(=O)c2ccc(Cl)cc2F)CC1 ZINC000832318827 603532776 /nfs/dbraw/zinc/53/27/76/603532776.db2.gz PIMOXSISRJYFLJ-UHFFFAOYSA-N -2 1 372.784 2.002 20 50 FEGDML O=C([O-])NCC1(C(=O)N[N-]C(=O)c2ccc(Cl)cc2F)CCCC1 ZINC000832442973 603699417 /nfs/dbraw/zinc/69/94/17/603699417.db2.gz IVZPAJUEKGKCMO-UHFFFAOYSA-N -2 1 357.769 2.068 20 50 FEGDML O=C([O-])N1CCC[C@@H]1CC(=O)N[N-]C(=O)c1c(Cl)cccc1Cl ZINC000831339871 602838150 /nfs/dbraw/zinc/83/81/50/602838150.db2.gz MNMALNHBTGYMNJ-MRVPVSSYSA-N -2 1 360.197 2.287 20 50 FEGDML O=C([O-])NC1CCC(C(=O)N[N-]C(=O)c2ccc(Cl)cc2F)CC1 ZINC000832280829 603514951 /nfs/dbraw/zinc/51/49/51/603514951.db2.gz WPJFBBVICCFEKV-UHFFFAOYSA-N -2 1 357.769 2.067 20 50 FEGDML O=C([O-])NC1(CC(=O)N[N-]C(=O)c2c(Cl)cccc2Cl)CCC1 ZINC000832207340 604147218 /nfs/dbraw/zinc/14/72/18/604147218.db2.gz XYNYCWLXMSXBNR-UHFFFAOYSA-N -2 1 360.197 2.335 20 50 FEGDML COc1cc(C)[n-]c(=NNC(=O)CC[C@H](NC(=O)[O-])c2ccccc2)n1 ZINC000829101821 603965635 /nfs/dbraw/zinc/96/56/35/603965635.db2.gz MCOAESAVXKMPMC-ZDUSSCGKSA-N -2 1 359.386 2.026 20 50 FEGDML Cc1ccc(-c2cc(C(=O)[N-]NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)n[nH]2)cc1 ZINC000832906154 601209553 /nfs/dbraw/zinc/20/95/53/601209553.db2.gz RDZRFBJGWOKNKS-KGLIPLIRSA-N -2 1 370.409 2.037 20 50 FEGDML O=C([O-])N(CC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)c1ccccc1 ZINC000831450512 605383341 /nfs/dbraw/zinc/38/33/41/605383341.db2.gz CISWMKXXCZVYHP-UHFFFAOYSA-N -2 1 365.748 2.425 20 50 FEGDML O=C([O-])COc1ccc(C(=O)N[N-]C(=O)c2ccc(Cl)cc2F)cc1 ZINC000833253840 601272224 /nfs/dbraw/zinc/27/22/24/601272224.db2.gz ZQAPGKNGNDBJKS-UHFFFAOYSA-N -2 1 366.732 2.017 20 50 FEGDML CC(C)C[C@H](CNC(=O)[O-])NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000824196230 603667237 /nfs/dbraw/zinc/66/72/37/603667237.db2.gz IHXGANHRAKDEDW-SNVBAGLBSA-N -2 1 374.800 2.105 20 50 FEGDML O=C([O-])c1ccc(C(=O)N[N-]C(=O)c2cc(-c3ccc(F)cc3)[nH]n2)s1 ZINC000833149334 604284893 /nfs/dbraw/zinc/28/48/93/604284893.db2.gz NBEFRYIADTYAFV-UHFFFAOYSA-N -2 1 374.353 2.050 20 50 FEGDML O=C([O-])[C@@H]1CCC[C@H](C(=O)NNC(=O)c2cc3ccccc3cc2[O-])C1 ZINC000833149683 601209000 /nfs/dbraw/zinc/20/90/00/601209000.db2.gz YRAXVHHQKJWWKJ-UONOGXRCSA-N -2 1 356.378 2.197 20 50 FEGDML O=C([O-])N(CC(=O)N[N-]C(=O)c1c(Cl)cccc1Cl)CC1CC1 ZINC000831464081 602838300 /nfs/dbraw/zinc/83/83/00/602838300.db2.gz KWOMRELKIYKWAU-UHFFFAOYSA-N -2 1 360.197 2.144 20 50 FEGDML O=C([O-])N[C@@H]1CCC[C@H](C(=O)NNC(=O)c2cc3ccccc3cc2[O-])C1 ZINC000832326234 603436193 /nfs/dbraw/zinc/43/61/93/603436193.db2.gz PRTSFUSSJWGRMH-UONOGXRCSA-N -2 1 371.393 2.133 20 50 FEGDML O=C([O-])Nc1ccc(C(=O)NNc2c(F)c(F)nc(F)c2F)c([O-])c1 ZINC000834255204 605626845 /nfs/dbraw/zinc/62/68/45/605626845.db2.gz HIKMBZBFMUTERE-UHFFFAOYSA-N -2 1 360.223 2.190 20 50 FEGDML C[C@]1(NC(=O)[O-])CCCC[C@H]1C(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000833831882 606062882 /nfs/dbraw/zinc/06/28/82/606062882.db2.gz TUWOTDSMUFVTSM-ZBEGNZNMSA-N -2 1 371.796 2.457 20 50 FEGDML C[C@@]1(NC(=O)[O-])CCCC[C@H]1C(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000833831881 606062892 /nfs/dbraw/zinc/06/28/92/606062892.db2.gz TUWOTDSMUFVTSM-MEDUHNTESA-N -2 1 371.796 2.457 20 50 FEGDML O=C([O-])CCCCCCNC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000833225249 601315818 /nfs/dbraw/zinc/31/58/18/601315818.db2.gz QOHWQTXYOMFRPJ-UHFFFAOYSA-N -2 1 359.785 2.458 20 50 FEGDML O=C([O-])Nc1cccc(C(=O)N[N-]C(=O)c2cc(-c3cccs3)[nH]n2)c1 ZINC000833291195 604282325 /nfs/dbraw/zinc/28/23/25/604282325.db2.gz IRIRZRFHUPJGGU-UHFFFAOYSA-N -2 1 371.378 2.303 20 50 FEGDML O=C([O-])c1ccc(C(=O)NNC(=O)c2cc3ccccc3cc2[O-])cc1F ZINC000833149118 604922051 /nfs/dbraw/zinc/92/20/51/604922051.db2.gz FLPQFOGOSLZMDX-UHFFFAOYSA-N -2 1 368.320 2.458 20 50 FEGDML O=C([O-])N1CCC[C@H]1CCC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000833998265 605495744 /nfs/dbraw/zinc/49/57/44/605495744.db2.gz MMXPDMJGMZBOBI-JTQLQIEISA-N -2 1 357.769 2.163 20 50 FEGDML C[C@]1(NC(=O)[O-])CCCC[C@@H]1C(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000833831880 606062363 /nfs/dbraw/zinc/06/23/63/606062363.db2.gz TUWOTDSMUFVTSM-BZNIZROVSA-N -2 1 371.796 2.457 20 50 FEGDML O=C([O-])c1cccc(CC(=O)NNC(=O)c2cc3ccccc3cc2[O-])c1 ZINC000833765807 604883210 /nfs/dbraw/zinc/88/32/10/604883210.db2.gz NYYOWTOXDYQZKD-UHFFFAOYSA-N -2 1 364.357 2.247 20 50 FEGDML O=C([O-])Nc1ccccc1CC(=O)NNC(=O)c1cc(Cl)ccc1[O-] ZINC000834274474 606098046 /nfs/dbraw/zinc/09/80/46/606098046.db2.gz OMBTVENNNNYTLV-UHFFFAOYSA-N -2 1 363.757 2.139 20 50 FEGDML O=C([O-])N[C@@H]1CCC[C@@H](C(=O)NNC(=O)c2cc3ccccc3cc2[O-])C1 ZINC000832326235 603436096 /nfs/dbraw/zinc/43/60/96/603436096.db2.gz PRTSFUSSJWGRMH-ZIAGYGMSSA-N -2 1 371.393 2.133 20 50 FEGDML Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000832845928 604331992 /nfs/dbraw/zinc/33/19/92/604331992.db2.gz OPEAOGJLWAQVMZ-UHFFFAOYSA-N -2 1 353.737 2.197 20 50 FEGDML O=C([O-])N1CCC(CC(=O)N[N-]C(=O)c2ccc(Cl)cc2F)CC1 ZINC000831351624 603514129 /nfs/dbraw/zinc/51/41/29/603514129.db2.gz XMEZKEFHDWLGIE-UHFFFAOYSA-N -2 1 357.769 2.020 20 50 FEGDML O=C([O-])N[C@@H]1CC[C@H](C(=O)N[N-]C(=O)c2c(Cl)cccc2Cl)C1 ZINC000832279995 603563066 /nfs/dbraw/zinc/56/30/66/603563066.db2.gz UIMRONAUGRZVKG-JGVFFNPUSA-N -2 1 360.197 2.191 20 50 FEGDML O=C([O-])Nc1ccc(C(=O)N[N-]C(=O)c2cc(-c3cccs3)[nH]n2)cc1 ZINC000832838741 604926325 /nfs/dbraw/zinc/92/63/25/604926325.db2.gz LVQPFUFRCNVFQF-UHFFFAOYSA-N -2 1 371.378 2.303 20 50 FEGDML O=C([O-])N[C@H](CC(F)F)C(=O)N[N-]C(=O)c1c(Cl)cccc1Cl ZINC000834134091 606035355 /nfs/dbraw/zinc/03/53/55/606035355.db2.gz FYKQRJMBCLIEFK-SSDOTTSWSA-N -2 1 370.139 2.046 20 50 FEGDML O=C([O-])C1(CNC(=O)N[N-]C(=O)c2ccc(Cl)cc2F)CCCC1 ZINC000833135009 601421771 /nfs/dbraw/zinc/42/17/71/601421771.db2.gz FHZXGVDKHIFYBV-UHFFFAOYSA-N -2 1 357.769 2.068 20 50 FEGDML O=C([O-])N[C@H]1CCCC1=NNC(=O)c1cc(Br)ccc1[O-] ZINC000834169536 605861559 /nfs/dbraw/zinc/86/15/59/605861559.db2.gz NHPNEUUEMLEFLI-VIFPVBQESA-N -2 1 356.176 2.061 20 50 FEGDML O=C([O-])[C@H]1CCC[C@@H](C(=O)NNC(=O)c2cc3ccccc3cc2[O-])C1 ZINC000833149682 601209044 /nfs/dbraw/zinc/20/90/44/601209044.db2.gz YRAXVHHQKJWWKJ-KGLIPLIRSA-N -2 1 356.378 2.197 20 50 FEGDML CCC(CC)(CNC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)NC(=O)[O-] ZINC000826541274 603533628 /nfs/dbraw/zinc/53/36/28/603533628.db2.gz UUOXPIIHMHWMHY-UHFFFAOYSA-N -2 1 374.800 2.250 20 50 FEGDML O=C([O-])NCCCC(=O)N[N-]C(=O)c1cc2c(cccc2Cl)s1 ZINC000834229654 605974405 /nfs/dbraw/zinc/97/44/05/605974405.db2.gz CZRXQWZEDYOMTP-UHFFFAOYSA-N -2 1 355.803 2.364 20 50 FEGDML CC(C)N(CCCNC(=O)N[N-]C(=O)c1ccc(Cl)cc1F)C(=O)[O-] ZINC000824346618 603528939 /nfs/dbraw/zinc/52/89/39/603528939.db2.gz KYWUTNKQIBJEBY-UHFFFAOYSA-N -2 1 374.800 2.202 20 50 FEGDML O=C([O-])Nc1ccc(C(=O)NNc2ccc(C(F)(F)F)nn2)c([O-])c1 ZINC000834258422 606037904 /nfs/dbraw/zinc/03/79/04/606037904.db2.gz WPHKLHIVJCYVFG-UHFFFAOYSA-N -2 1 357.248 2.048 20 50 FEGDML O=C([O-])Nc1cccc(CC(=O)NNC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000834266509 605845201 /nfs/dbraw/zinc/84/52/01/605845201.db2.gz BXFIRLHIHUVFQG-UHFFFAOYSA-N -2 1 363.757 2.139 20 50 FEGDML O=C([O-])N[C@@H]1CCCC1=NNC(=O)c1cc(Br)ccc1[O-] ZINC000834169534 605861580 /nfs/dbraw/zinc/86/15/80/605861580.db2.gz NHPNEUUEMLEFLI-SECBINFHSA-N -2 1 356.176 2.061 20 50 FEGDML COc1cc(C)[n-]c(=NNC(=O)N[C@@H](c2ccccc2)C(C)(C)C(=O)[O-])n1 ZINC000831972832 604523785 /nfs/dbraw/zinc/52/37/85/604523785.db2.gz RTHAVDBOJKQWKX-AWEZNQCLSA-N -2 1 373.413 2.272 20 50 FEGDML Cc1ccc(-c2cc(C(=O)[N-]NC(=O)[C@H]3CCC[C@@H](C(=O)[O-])C3)n[nH]2)cc1 ZINC000832906156 601209583 /nfs/dbraw/zinc/20/95/83/601209583.db2.gz RDZRFBJGWOKNKS-UONOGXRCSA-N -2 1 370.409 2.037 20 50 FEGDML Cc1cccc(S(=O)(=O)[N-]NC(=O)c2cc3ccccc3o2)c1C(=O)[O-] ZINC000832972840 601388206 /nfs/dbraw/zinc/38/82/06/601388206.db2.gz NYMRYUXLWLNGJC-UHFFFAOYSA-N -2 1 374.374 2.063 20 50 FEGDML O=C([O-])[C@H]1CCC[C@H](C(=O)NNC(=O)c2cc3ccccc3cc2[O-])C1 ZINC000833149681 601208943 /nfs/dbraw/zinc/20/89/43/601208943.db2.gz YRAXVHHQKJWWKJ-KBPBESRZSA-N -2 1 356.378 2.197 20 50 FEGDML COc1cc(C)[n-]c(=NNC(=O)c2ccc(NC(=O)[O-])cc2Cl)n1 ZINC000829102242 603967221 /nfs/dbraw/zinc/96/72/21/603967221.db2.gz VCYQXXCAUGPREK-UHFFFAOYSA-N -2 1 351.750 2.294 20 50 FEGDML O=C([O-])COc1cccc(C(=O)N[N-]C(=O)c2ccc(Cl)cc2F)c1 ZINC000833259651 601272239 /nfs/dbraw/zinc/27/22/39/601272239.db2.gz LLEXRPSYCMRUPG-UHFFFAOYSA-N -2 1 366.732 2.017 20 50 FEGDML CCCC[C@H](CNC(=O)[O-])NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000826795276 603892709 /nfs/dbraw/zinc/89/27/09/603892709.db2.gz OCAFKXWODUGWGV-SNVBAGLBSA-N -2 1 374.800 2.250 20 50 FEGDML C[C@@]1(NC(=O)[O-])CCCC[C@@H]1C(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000833831879 606062375 /nfs/dbraw/zinc/06/23/75/606062375.db2.gz TUWOTDSMUFVTSM-BDJLRTHQSA-N -2 1 371.796 2.457 20 50 FEGDML COc1cc(C)[n-]c(=NNC(=O)N[C@H](c2ccccc2)C(C)(C)C(=O)[O-])n1 ZINC000831972833 604523504 /nfs/dbraw/zinc/52/35/04/604523504.db2.gz RTHAVDBOJKQWKX-CQSZACIVSA-N -2 1 373.413 2.272 20 50 FEGDML COc1cc(C)[n-]c(=NNC(=O)c2ccccc2S[C@H](C)C(=O)[O-])n1 ZINC000831973039 601108215 /nfs/dbraw/zinc/10/82/15/601108215.db2.gz XNTORERVPIMEMU-SNVBAGLBSA-N -2 1 362.411 2.116 20 50 FEGDML O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1c([O-])cccc1Cl ZINC000826446066 608579002 /nfs/dbraw/zinc/57/90/02/608579002.db2.gz YHPKOOQTWQPKRG-UHFFFAOYSA-N -2 1 366.168 2.031 20 50 FEGDML Cc1ccc(-c2cc(C(=O)[N-]NC(=O)[C@@H]3CCC[C@@H](C(=O)[O-])C3)n[nH]2)cc1 ZINC000832906157 601209637 /nfs/dbraw/zinc/20/96/37/601209637.db2.gz RDZRFBJGWOKNKS-ZIAGYGMSSA-N -2 1 370.409 2.037 20 50 FEGDML CCCC[C@@H](CNC(=O)[O-])NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000826795274 603892385 /nfs/dbraw/zinc/89/23/85/603892385.db2.gz OCAFKXWODUGWGV-JTQLQIEISA-N -2 1 374.800 2.250 20 50 FEGDML O=C(NN=c1[n-]c(C(F)(F)F)cs1)c1ccc(-c2nn[n-]n2)s1 ZINC000823284103 606699523 /nfs/dbraw/zinc/69/95/23/606699523.db2.gz 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