smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2/Oc3cc([O-])cc(C)c3C2=O)ccc1OCC(=O)[O-] ZINC000915988954 989722721 /nfs/dbraw/zinc/72/27/21/989722721.db2.gz PVRWWWUIXISFBJ-FRKPEAEDSA-N -2 1 356.330 2.789 20 30 FFEDML N#Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])ccc1Cl ZINC000055587047 506790272 /nfs/dbraw/zinc/79/02/72/506790272.db2.gz UUIBTGULCZNAEZ-UHFFFAOYSA-N -2 1 354.746 2.850 20 30 FFEDML C=C(C)CNC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000154314239 508758428 /nfs/dbraw/zinc/75/84/28/508758428.db2.gz SWLJGVQEBNRSCN-UHFFFAOYSA-N -2 1 352.437 2.560 20 30 FFEDML N#Cc1ccc(S(=O)(=O)[N-]c2cccc(CC(=O)[O-])c2)cc1Cl ZINC000321582387 511820830 /nfs/dbraw/zinc/82/08/30/511820830.db2.gz DEOBJQIVGPDMDX-UHFFFAOYSA-N -2 1 350.783 2.640 20 30 FFEDML N#Cc1c(Cl)cccc1S(=O)(=O)[N-]c1c(F)cccc1C(=O)[O-] ZINC000547912183 516630380 /nfs/dbraw/zinc/63/03/80/516630380.db2.gz KKORDPOWYQTEID-UHFFFAOYSA-N -2 1 354.746 2.850 20 30 FFEDML COc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2C)cc1NC(=O)[O-] ZINC000739926134 603261569 /nfs/dbraw/zinc/26/15/69/603261569.db2.gz ZQYCGNVXUXEXHU-UHFFFAOYSA-N -2 1 361.379 2.766 20 30 FFEDML Cc1c(C#N)cccc1[N-]S(=O)(=O)c1cc(F)c(F)c(C(=O)[O-])c1 ZINC000179026267 604398660 /nfs/dbraw/zinc/39/86/60/604398660.db2.gz UWHSPBOMJICRQK-UHFFFAOYSA-N -2 1 352.318 2.644 20 30 FFEDML N#Cc1c[nH]c2ncc(NC3(P(=O)([O-])[O-])Cc4ccccc4C3)cc12 ZINC001167939795 978241517 /nfs/dbraw/zinc/24/15/17/978241517.db2.gz QISOMYDTAUARIM-UHFFFAOYSA-N -2 1 354.306 2.519 20 30 FFEDML N#Cc1cnc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c(Cl)c1 ZINC001188277029 1006498201 /nfs/dbraw/zinc/49/82/01/1006498201.db2.gz RHBDWJBFOFLVCV-UHFFFAOYSA-N -2 1 372.189 2.759 20 30 FFEDML C=CCn1c(=O)c2ccc(C(=O)Nc3cccc(F)c3[O-])cc2[n-]c1=S ZINC001171632726 1011394101 /nfs/dbraw/zinc/39/41/01/1011394101.db2.gz MMDLYOSJXZPBCT-UHFFFAOYSA-N -2 1 371.393 2.968 20 30 FFEDML N#Cc1nc(NC(=O)c2cc(OCc3ccccc3)ccc2[O-])[n-]c1C#N ZINC001452526595 1059239996 /nfs/dbraw/zinc/23/99/96/1059239996.db2.gz KRUJOADCRIDARN-UHFFFAOYSA-N -2 1 359.345 2.690 20 30 FFEDML Cc1cc(S(=O)(=O)[N-]c2ccc(C[C@H](C)C(=O)[O-])cc2)ccc1C#N ZINC000435697965 513660820 /nfs/dbraw/zinc/66/08/20/513660820.db2.gz PFEHXXWEZGHCOR-ZDUSSCGKSA-N -2 1 358.419 2.931 20 30 FFEDML CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000462101167 514884071 /nfs/dbraw/zinc/88/40/71/514884071.db2.gz KPJMDAQXPGTPRW-UHFFFAOYSA-N -2 1 359.407 2.879 20 30 FFEDML CCCOc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)CC1(CC#N)CC1 ZINC000583300978 519176471 /nfs/dbraw/zinc/17/64/71/519176471.db2.gz DRGMXEYNZZEMSX-UHFFFAOYSA-N -2 1 352.412 2.609 20 30 FFEDML N#Cc1cc(S(=O)(=O)[N-]c2ccccc2CC(=O)[O-])ccc1Cl ZINC000819096118 597315423 /nfs/dbraw/zinc/31/54/23/597315423.db2.gz XWQZFNZLMMKNED-UHFFFAOYSA-N -2 1 350.783 2.640 20 30 FFEDML N#Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCCC2)c1 ZINC000739139978 600104150 /nfs/dbraw/zinc/10/41/50/600104150.db2.gz NQSQRXPMHBIZRG-UHFFFAOYSA-N -2 1 371.418 2.657 20 30 FFEDML C=CC[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000080028669 728320792 /nfs/dbraw/zinc/32/07/92/728320792.db2.gz OTNHWQQWVOUVAP-NSHDSACASA-N -2 1 366.464 2.949 20 30 FFEDML N#Cc1ccc(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)c([N+](=O)[O-])c1 ZINC001167937000 978209652 /nfs/dbraw/zinc/20/96/52/978209652.db2.gz OWWKHEUCSZZONZ-UHFFFAOYSA-N -2 1 359.278 2.551 20 30 FFEDML CSc1ccc([C@H](CC(=O)[O-])NC(=O)c2cc([O-])cc(C#N)c2)cc1 ZINC001599811488 988343293 /nfs/dbraw/zinc/34/32/93/988343293.db2.gz SDAUQGVUUVCGNN-INIZCTEOSA-N -2 1 356.403 2.932 20 30 FFEDML COc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(C#N)c2)cc1C(=O)[O-] ZINC001185312081 1002908563 /nfs/dbraw/zinc/90/85/63/1002908563.db2.gz LMXKFNVPTUGEFY-UHFFFAOYSA-N -2 1 366.782 2.719 20 30 FFEDML Cc1[nH][nH]c2ncnc(=NC(=O)c3cc([O-])cc(-c4cccc(C#N)c4)c3)c1-2 ZINC001196297556 1003739364 /nfs/dbraw/zinc/73/93/64/1003739364.db2.gz NQBVRGJHXMYQEN-UHFFFAOYSA-N -2 1 370.372 2.531 20 30 FFEDML N#Cc1cnc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c(Cl)c1 ZINC001187545743 1006135288 /nfs/dbraw/zinc/13/52/88/1006135288.db2.gz UHJHPXYHHYHYMN-UHFFFAOYSA-N -2 1 372.189 2.759 20 30 FFEDML COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1C#N ZINC001188308497 1006528137 /nfs/dbraw/zinc/52/81/37/1006528137.db2.gz CNFLJMJOOKWJQW-UHFFFAOYSA-N -2 1 366.782 2.719 20 30 FFEDML CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(CC(=O)[O-])cc1 ZINC000481955397 515527722 /nfs/dbraw/zinc/52/77/22/515527722.db2.gz GICWHETYZSPYJI-UHFFFAOYSA-N -2 1 373.434 2.808 20 30 FFEDML C#CCOc1cccc([N-]S(=O)(=O)c2ccc(CC)c(C(=O)[O-])c2)c1 ZINC000749772056 735746993 /nfs/dbraw/zinc/74/69/93/735746993.db2.gz CSDYWBAHGSUYNI-UHFFFAOYSA-N -2 1 359.403 2.760 20 30 FFEDML C#CCOc1cccc([N-]S(=O)(=O)c2cc(C)c(C)c(C(=O)[O-])c2)c1 ZINC000760364292 736633035 /nfs/dbraw/zinc/63/30/35/736633035.db2.gz ZSUAPZIKNGLGQQ-UHFFFAOYSA-N -2 1 359.403 2.814 20 30 FFEDML CC(CCCCCCC(=O)[O-])=N[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000814864911 741871007 /nfs/dbraw/zinc/87/10/07/741871007.db2.gz JOVOHXAURIKZEV-UHFFFAOYSA-N -2 1 371.415 2.674 20 30 FFEDML N#CCc1ccc([N+](=O)[O-])c(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)c1 ZINC001167939063 978238149 /nfs/dbraw/zinc/23/81/49/978238149.db2.gz NRZUUEBHFUFUGI-UHFFFAOYSA-N -2 1 373.305 2.746 20 30 FFEDML C=C[C@@H](C)O[N-]C(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000846663569 1000407502 /nfs/dbraw/zinc/40/75/02/1000407502.db2.gz XZWZGBCZUYHWKX-DYVFJYSZSA-N -2 1 354.406 2.772 20 30 FFEDML CC(C)Oc1c([N-]S(=O)(=O)CCC(C)(C)C#N)cccc1C(=O)[O-] ZINC000563813991 518135885 /nfs/dbraw/zinc/13/58/85/518135885.db2.gz FIYQTERVYMVFEV-UHFFFAOYSA-N -2 1 354.428 2.854 20 30 FFEDML N#Cc1cccc(S(=O)(=O)[N-]c2cccc(CSCC(=O)[O-])c2)c1 ZINC000739140191 599927328 /nfs/dbraw/zinc/92/73/28/599927328.db2.gz PUUDZKOALKCHLN-UHFFFAOYSA-N -2 1 362.432 2.677 20 30 FFEDML C=CCC(F)(F)C(=O)[N-]C[C@H]([N-]C(=O)C(F)(F)CC=C)C(F)(F)F ZINC000830324012 745338164 /nfs/dbraw/zinc/33/81/64/745338164.db2.gz GBYPDUYFRJVTJJ-QMMMGPOBSA-N -2 1 364.261 2.573 20 30 FFEDML N#C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F)c1ccccc1 ZINC001259212046 1039805117 /nfs/dbraw/zinc/80/51/17/1039805117.db2.gz CUENORDZLBXEPB-CYBMUJFWSA-N -2 1 368.773 2.720 20 30 FFEDML C[C@@H](Sc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc1)C(=O)[O-] ZINC000504679621 515356054 /nfs/dbraw/zinc/35/60/54/515356054.db2.gz BUURWMMQGNIKJX-LLVKDONJSA-N -2 1 362.432 2.924 20 30 FFEDML N#Cc1ccc(S(=O)(=O)[N-]c2c(Cl)cccc2C(=O)[O-])c(F)c1 ZINC000548197610 516819868 /nfs/dbraw/zinc/81/98/68/516819868.db2.gz FBCWDADJNSOFGN-UHFFFAOYSA-N -2 1 354.746 2.850 20 30 FFEDML O=C([O-])c1ccc(C=Nn2c(=S)[n-]nc2SCc2ccccc2)[nH]1 ZINC000833313201 601336582 /nfs/dbraw/zinc/33/65/82/601336582.db2.gz PAVRAHVPVNDCOE-UHFFFAOYSA-N -2 1 359.436 2.768 20 30 FFEDML C#CCOc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2CC)c1 ZINC000730996674 734661520 /nfs/dbraw/zinc/66/15/20/734661520.db2.gz XREBBCBYGMUNPX-UHFFFAOYSA-N -2 1 359.403 2.760 20 30 FFEDML C#CCOc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2C)c1 ZINC000793392943 739776587 /nfs/dbraw/zinc/77/65/87/739776587.db2.gz ZLWBVHJEOSEPCI-UHFFFAOYSA-N -2 1 363.366 2.645 20 30 FFEDML C=C[C@H](C)O[N-]C(=O)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000846663571 1000407117 /nfs/dbraw/zinc/40/71/17/1000407117.db2.gz XZWZGBCZUYHWKX-SUMWQHHRSA-N -2 1 354.406 2.772 20 30 FFEDML C=C(C)CO[N-]C(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000846663267 1000408484 /nfs/dbraw/zinc/40/84/84/1000408484.db2.gz QCGFPRTWQVYENL-KRWDZBQOSA-N -2 1 354.406 2.774 20 30 FFEDML Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(C#CC(C)(C)O)c1 ZINC001185914566 1003129432 /nfs/dbraw/zinc/12/94/32/1003129432.db2.gz RQWXASCGYQOZGU-UHFFFAOYSA-N -2 1 373.430 2.616 20 30 FFEDML C[C@@H]1CC(=NNc2nc(=O)c3cnn(C(C)(C)C)c3[n-]2)CC[C@H]1C(=O)[O-] ZINC000814847055 1006447349 /nfs/dbraw/zinc/44/73/49/1006447349.db2.gz YKYYCIDVQZLDBS-MWLCHTKSSA-N -2 1 360.418 2.576 20 30 FFEDML N#Cc1cccc([O-])c1[N-]S(=O)(=O)Cc1cccc(Br)c1 ZINC001188683546 1006675246 /nfs/dbraw/zinc/67/52/46/1006675246.db2.gz HLQMXLUNXVAZGX-UHFFFAOYSA-N -2 1 367.224 2.968 20 30 FFEDML N#Cc1ccc(NC(=S)NC2(P(=O)([O-])[O-])Cc3ccccc3C2)cc1 ZINC001245935858 1039152294 /nfs/dbraw/zinc/15/22/94/1039152294.db2.gz ZBIHNCPHQACFSU-UHFFFAOYSA-N -2 1 373.374 2.517 20 30 FFEDML CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(CC#N)cc1 ZINC001320440000 1045408638 /nfs/dbraw/zinc/40/86/38/1045408638.db2.gz FYGPRPGMJGVPCB-UHFFFAOYSA-N -2 1 362.432 2.974 20 30 FFEDML C[C@H](Cc1ccc([N-]S(=O)(=O)c2ccccc2CC#N)cc1)C(=O)[O-] ZINC000475814373 514820152 /nfs/dbraw/zinc/82/01/52/514820152.db2.gz PRUSMUVRQLIDPS-CYBMUJFWSA-N -2 1 358.419 2.817 20 30 FFEDML N#CCc1cccc(S(=O)(=O)[N-]c2ccc3c(c2)[nH]cc3C(=O)[O-])c1 ZINC000619462827 521580805 /nfs/dbraw/zinc/58/08/05/521580805.db2.gz RYLKHCDQUPLYDO-UHFFFAOYSA-N -2 1 355.375 2.733 20 30 FFEDML N#Cc1ccc(S(=O)(=O)[N-]c2ccc(CNC(=O)[O-])cc2)cc1Cl ZINC000739129813 600303109 /nfs/dbraw/zinc/30/31/09/600303109.db2.gz FSHBTMBWYRLARI-UHFFFAOYSA-N -2 1 365.798 2.780 20 30 FFEDML C[C@@H](Oc1cccc(C(=O)C=Cc2ccc(-c3nn[n-]n3)s2)c1)C(=O)[O-] ZINC000820535734 606390313 /nfs/dbraw/zinc/39/03/13/606390313.db2.gz QMRZLTDJADHCHR-ONRRBMGISA-N -2 1 370.390 2.676 20 30 FFEDML C=C(C)CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000154251921 728800036 /nfs/dbraw/zinc/80/00/36/728800036.db2.gz RYIDOMNRDFPQKY-UHFFFAOYSA-N -2 1 352.437 2.560 20 30 FFEDML N#Cc1cc(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)ccc1Cl ZINC000194121611 729499996 /nfs/dbraw/zinc/49/99/96/729499996.db2.gz XAMXGDBLYLJXHZ-UHFFFAOYSA-N -2 1 350.783 2.640 20 30 FFEDML N#Cc1cc(S(=O)(=O)[N-]c2ccc(F)c(C(=O)[O-])c2)ccc1Cl ZINC000194140528 729500632 /nfs/dbraw/zinc/50/06/32/729500632.db2.gz NRIRFWBTIATESX-UHFFFAOYSA-N -2 1 354.746 2.850 20 30 FFEDML C#CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2C)cc1 ZINC000730995888 734661385 /nfs/dbraw/zinc/66/13/85/734661385.db2.gz AQLZSLCNUDJCPV-UHFFFAOYSA-N -2 1 351.405 2.568 20 30 FFEDML C=CCCCNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000791063313 739527809 /nfs/dbraw/zinc/52/78/09/739527809.db2.gz XCOOHCROUOMZGY-UHFFFAOYSA-N -2 1 366.464 2.951 20 30 FFEDML N#Cc1[n-]c(NC(=O)CCCc2ccc3ccccc3c2)nc1-c1nn[n-]n1 ZINC000826382665 948180072 /nfs/dbraw/zinc/18/00/72/948180072.db2.gz PKVPRPDAFWAUCC-UHFFFAOYSA-N -2 1 372.392 2.576 20 30 FFEDML COc1cc(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)ccc1CC#N ZINC001167935598 978189360 /nfs/dbraw/zinc/18/93/60/978189360.db2.gz BEQDWYLGYLJAIH-UHFFFAOYSA-N -2 1 358.334 2.846 20 30 FFEDML O=C([O-])CCOc1ccc(/C=C\C(=O)c2ccc(C(=O)[O-])cc2O)cc1 ZINC000806559058 1004361736 /nfs/dbraw/zinc/36/17/36/1004361736.db2.gz SYDDVMANKRJLKD-BAQGIRSFSA-N -2 1 356.330 2.840 20 30 FFEDML CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2c([O-])cccc2F)C1=O ZINC000776103892 1005125750 /nfs/dbraw/zinc/12/57/50/1005125750.db2.gz ZKAVHAJYTNYKTO-SFHVURJKSA-N -2 1 365.405 2.847 20 30 FFEDML C=CCOc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(OC)c2)c1 ZINC001588872909 1080223568 /nfs/dbraw/zinc/22/35/68/1080223568.db2.gz SDDSGGXPYILAOA-UHFFFAOYSA-N -2 1 363.391 2.759 20 30 FFEDML N#Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2F)c(Cl)c1 ZINC000324128816 511834406 /nfs/dbraw/zinc/83/44/06/511834406.db2.gz HYABEFOSOZMBDP-UHFFFAOYSA-N -2 1 354.746 2.850 20 30 FFEDML N#Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)[O-])c2)cc1F ZINC000427219065 514154248 /nfs/dbraw/zinc/15/42/48/514154248.db2.gz NUOZYDZUKYWSBM-UHFFFAOYSA-N -2 1 354.746 2.850 20 30 FFEDML C[C@@H](Cc1ccc([N-]S(=O)(=O)c2ccccc2CC#N)cc1)C(=O)[O-] ZINC000475814375 514820841 /nfs/dbraw/zinc/82/08/41/514820841.db2.gz PRUSMUVRQLIDPS-ZDUSSCGKSA-N -2 1 358.419 2.817 20 30 FFEDML C=CCOc1cccc([N-]S(=O)(=O)c2cc(F)cc(C(=O)[O-])c2)c1 ZINC000485289537 514985133 /nfs/dbraw/zinc/98/51/33/514985133.db2.gz KDPFXWHASGICLJ-UHFFFAOYSA-N -2 1 351.355 2.890 20 30 FFEDML N#Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1F ZINC000548197166 516820140 /nfs/dbraw/zinc/82/01/40/516820140.db2.gz XPZVYTNWBUSXIP-UHFFFAOYSA-N -2 1 354.746 2.850 20 30 FFEDML C=C(Cl)CNC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000736688447 734992815 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