smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H](CNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)N2CCCC2)cc1 ZINC001467575545 1069015296 /nfs/dbraw/zinc/01/52/96/1069015296.db2.gz KTDJQKPVKDGMGM-GOSISDBHSA-N -1 3 426.477 0.965 20 30 ICEDHM COc1ccc([C@H](CNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)N2CCCC2)cc1 ZINC001467575546 1069015141 /nfs/dbraw/zinc/01/51/41/1069015141.db2.gz KTDJQKPVKDGMGM-SFHVURJKSA-N -1 3 426.477 0.965 20 30 ICEDHM CC[C@H](CNS(C)(=O)=O)NC(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001468172203 1069084457 /nfs/dbraw/zinc/08/44/57/1069084457.db2.gz COVODIPEEFLMEP-HIFRSBDPSA-N -1 3 444.579 0.584 20 30 ICEDHM CC[C@H](CNS(C)(=O)=O)NC(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001468172206 1069084744 /nfs/dbraw/zinc/08/47/44/1069084744.db2.gz COVODIPEEFLMEP-UKRRQHHQSA-N -1 3 444.579 0.584 20 30 ICEDHM CCOc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)N[C@H]2CCN([O-])C2=O)cc1 ZINC001468373997 1069110857 /nfs/dbraw/zinc/11/08/57/1069110857.db2.gz HCBNDPLNWKISPG-CABCVRRESA-N -1 3 431.536 0.592 20 30 ICEDHM CCOc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)N[C@H]2CCN([O-])C2=O)cc1 ZINC001468373999 1069110716 /nfs/dbraw/zinc/11/07/16/1069110716.db2.gz HCBNDPLNWKISPG-GJZGRUSLSA-N -1 3 431.536 0.592 20 30 ICEDHM CCOc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)N[C@@H]2CCN([O-])C2=O)cc1 ZINC001468374002 1069110586 /nfs/dbraw/zinc/11/05/86/1069110586.db2.gz HCBNDPLNWKISPG-HUUCEWRRSA-N -1 3 431.536 0.592 20 30 ICEDHM CCOc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)N[C@@H]2CCN([O-])C2=O)cc1 ZINC001468374004 1069110838 /nfs/dbraw/zinc/11/08/38/1069110838.db2.gz HCBNDPLNWKISPG-LSDHHAIUSA-N -1 3 431.536 0.592 20 30 ICEDHM COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCCN([O-])C2=O)cc1 ZINC001468452017 1069118868 /nfs/dbraw/zinc/11/88/68/1069118868.db2.gz FMNUQFFKCGCDHD-INIZCTEOSA-N -1 3 429.495 0.080 20 30 ICEDHM COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCN([O-])C2=O)cc1 ZINC001468452019 1069119207 /nfs/dbraw/zinc/11/92/07/1069119207.db2.gz FMNUQFFKCGCDHD-MRXNPFEDSA-N -1 3 429.495 0.080 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)Nc1ccc(C2CC(=O)NC(=O)C2)cc1 ZINC001468533960 1069128773 /nfs/dbraw/zinc/12/87/73/1069128773.db2.gz RCZVJMWBEJLUCR-UHFFFAOYSA-N -1 3 426.454 0.884 20 30 ICEDHM COCC(COC)N1CCN(C(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC001468984247 1069190362 /nfs/dbraw/zinc/19/03/62/1069190362.db2.gz FCKHQLJFFHIVGP-HNNXBMFYSA-N -1 3 438.550 0.309 20 30 ICEDHM COCC(COC)N1CCN(C(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC001468984248 1069190472 /nfs/dbraw/zinc/19/04/72/1069190472.db2.gz FCKHQLJFFHIVGP-OAHLLOKOSA-N -1 3 438.550 0.309 20 30 ICEDHM N#Cc1cn(C2CN(C(=O)NC[C@H]3CN(Cc4ccccc4)CCCO3)C2)c(=O)[n-]c1=O ZINC001469793379 1069251600 /nfs/dbraw/zinc/25/16/00/1069251600.db2.gz RHWHWHGAZGIYOX-IBGZPJMESA-N -1 3 438.488 0.678 20 30 ICEDHM N#Cc1cn(C2CN(C(=O)NC[C@@H]3CN(Cc4ccccc4)CCCO3)C2)c(=O)[n-]c1=O ZINC001469793380 1069251723 /nfs/dbraw/zinc/25/17/23/1069251723.db2.gz RHWHWHGAZGIYOX-LJQANCHMSA-N -1 3 438.488 0.678 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2CCN(c3ccc4nncn4n3)C2)ccc1F ZINC001470142790 1069282045 /nfs/dbraw/zinc/28/20/45/1069282045.db2.gz RMGIXKOUFXKEGJ-AWEZNQCLSA-N -1 3 445.480 0.736 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2CCN(c3ccc4nncn4n3)C2)ccc1F ZINC001470142791 1069281836 /nfs/dbraw/zinc/28/18/36/1069281836.db2.gz RMGIXKOUFXKEGJ-CQSZACIVSA-N -1 3 445.480 0.736 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NCC1(OCCO)CCC(F)(F)CC1 ZINC001470241441 1069297491 /nfs/dbraw/zinc/29/74/91/1069297491.db2.gz FLPLCJMJPDKLON-UHFFFAOYSA-N -1 3 431.461 0.798 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCO[C@H](Cn2ccnn2)C1 ZINC001470305360 1069304977 /nfs/dbraw/zinc/30/49/77/1069304977.db2.gz YSOAHRCBKOFDAF-RDJZCZTQSA-N -1 3 446.533 0.659 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCO[C@@H](Cn2ccnn2)C1 ZINC001470305362 1069305044 /nfs/dbraw/zinc/30/50/44/1069305044.db2.gz YSOAHRCBKOFDAF-WBVHZDCISA-N -1 3 446.533 0.659 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N[C@@H]1CCCC[C@H]1NS(=O)(=O)C1CC1 ZINC001470676248 1069339256 /nfs/dbraw/zinc/33/92/56/1069339256.db2.gz CHEWXUQUKUWQPQ-HUUCEWRRSA-N -1 3 440.547 0.234 20 30 ICEDHM COC[C@]1(C(=O)OC(C)(C)C)CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC001471024722 1069381283 /nfs/dbraw/zinc/38/12/83/1069381283.db2.gz YEFMYNUKKRAQGX-FQEVSTJZSA-N -1 3 437.518 0.932 20 30 ICEDHM COC[C@@]1(C(=O)OC(C)(C)C)CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC001471024723 1069381384 /nfs/dbraw/zinc/38/13/84/1069381384.db2.gz YEFMYNUKKRAQGX-HXUWFJFHSA-N -1 3 437.518 0.932 20 30 ICEDHM CNS(=O)(=O)CCCNC(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001471139131 1069394289 /nfs/dbraw/zinc/39/42/89/1069394289.db2.gz REJJBGRRUQUQEO-AWEZNQCLSA-N -1 3 430.552 0.195 20 30 ICEDHM CNS(=O)(=O)CCCNC(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001471139135 1069394211 /nfs/dbraw/zinc/39/42/11/1069394211.db2.gz REJJBGRRUQUQEO-CQSZACIVSA-N -1 3 430.552 0.195 20 30 ICEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC001471201983 1069402308 /nfs/dbraw/zinc/40/23/08/1069402308.db2.gz SIFBPSROIOJWFR-QLFBSQMISA-N -1 3 432.502 0.357 20 30 ICEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC001471201985 1069402484 /nfs/dbraw/zinc/40/24/84/1069402484.db2.gz SIFBPSROIOJWFR-ZNMIVQPWSA-N -1 3 432.502 0.357 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC1CN(c2ccncn2)C1 ZINC001471308075 1069414352 /nfs/dbraw/zinc/41/43/52/1069414352.db2.gz IXRJCOCVUNJQHV-INIZCTEOSA-N -1 3 428.518 0.935 20 30 ICEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NC1CN(c2ccncn2)C1 ZINC001471308076 1069414305 /nfs/dbraw/zinc/41/43/05/1069414305.db2.gz IXRJCOCVUNJQHV-MRXNPFEDSA-N -1 3 428.518 0.935 20 30 ICEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(OC)(c2cnnn2C)C1 ZINC001471677682 1069474146 /nfs/dbraw/zinc/47/41/46/1069474146.db2.gz XUPHIXOAMUDNNE-HNNXBMFYSA-N -1 3 446.533 0.797 20 30 ICEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(OC)(c2cnnn2C)C1 ZINC001471677683 1069474250 /nfs/dbraw/zinc/47/42/50/1069474250.db2.gz XUPHIXOAMUDNNE-OAHLLOKOSA-N -1 3 446.533 0.797 20 30 ICEDHM CCOC(=O)[C@@H]1CN(C(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC12COC2 ZINC001471719868 1069477294 /nfs/dbraw/zinc/47/72/94/1069477294.db2.gz NZNHGQAZIPLLPK-HIFRSBDPSA-N -1 3 435.502 0.542 20 30 ICEDHM CCOC(=O)[C@@H]1CN(C(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC12COC2 ZINC001471719869 1069477253 /nfs/dbraw/zinc/47/72/53/1069477253.db2.gz NZNHGQAZIPLLPK-ZFWWWQNUSA-N -1 3 435.502 0.542 20 30 ICEDHM C[C@@H](CC(=O)N1C[C@]2(C)CS(=O)(=O)C[C@]2(C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001471723341 1069479053 /nfs/dbraw/zinc/47/90/53/1069479053.db2.gz DCSBWEMJCKOGRM-FASAQXTFSA-N -1 3 439.559 0.787 20 30 ICEDHM C[C@H](CC(=O)N1C[C@]2(C)CS(=O)(=O)C[C@]2(C)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001471723342 1069479015 /nfs/dbraw/zinc/47/90/15/1069479015.db2.gz DCSBWEMJCKOGRM-ZNOIYHFQSA-N -1 3 439.559 0.787 20 30 ICEDHM O=C(CN=C1[N-]S(=O)(=O)c2ccccc21)NCC(=O)c1ccc(Br)cn1 ZINC001471844865 1069497828 /nfs/dbraw/zinc/49/78/28/1069497828.db2.gz BJAJVJMVMJKISL-UHFFFAOYSA-N -1 3 437.275 0.882 20 30 ICEDHM Cc1cc(=O)[n-]c(N2CC[C@H](NC(=O)CCCN=C3NS(=O)(=O)c4ccccc43)C2)n1 ZINC001471856342 1069499548 /nfs/dbraw/zinc/49/95/48/1069499548.db2.gz DATJKGBVGNDQMG-AWEZNQCLSA-N -1 3 444.517 0.704 20 30 ICEDHM Cc1cc(=O)[n-]c(N2CC[C@@H](NC(=O)CCCN=C3NS(=O)(=O)c4ccccc43)C2)n1 ZINC001471856343 1069499718 /nfs/dbraw/zinc/49/97/18/1069499718.db2.gz DATJKGBVGNDQMG-CQSZACIVSA-N -1 3 444.517 0.704 20 30 ICEDHM Cc1cc(=O)[n-]c(N2CCC[C@@H](NC(=O)CN=C3NS(=O)(=O)c4ccccc43)C2)n1 ZINC001471857793 1069500718 /nfs/dbraw/zinc/50/07/18/1069500718.db2.gz YYRQGNIHQVYJPF-CYBMUJFWSA-N -1 3 430.490 0.314 20 30 ICEDHM Cc1cc(=O)[n-]c(N2CCC[C@H](NC(=O)CN=C3NS(=O)(=O)c4ccccc43)C2)n1 ZINC001471857795 1069500822 /nfs/dbraw/zinc/50/08/22/1069500822.db2.gz YYRQGNIHQVYJPF-ZDUSSCGKSA-N -1 3 430.490 0.314 20 30 ICEDHM C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H]2CCN(c3nc(C)cc(=O)[n-]3)C2)s1 ZINC001471858450 1069501236 /nfs/dbraw/zinc/50/12/36/1069501236.db2.gz MMRXSUKHFSGKJL-CYBMUJFWSA-N -1 3 437.547 0.954 20 30 ICEDHM C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H]2CCN(c3nc(C)cc(=O)[n-]3)C2)s1 ZINC001471858452 1069501183 /nfs/dbraw/zinc/50/11/83/1069501183.db2.gz MMRXSUKHFSGKJL-ZDUSSCGKSA-N -1 3 437.547 0.954 20 30 ICEDHM CCOC(=O)[C@H](COC)NC(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001471866235 1069502218 /nfs/dbraw/zinc/50/22/18/1069502218.db2.gz JDEBXQRMKGNBIA-CABCVRRESA-N -1 3 425.507 0.834 20 30 ICEDHM CCOC(=O)[C@H](COC)NC(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001471866236 1069502190 /nfs/dbraw/zinc/50/21/90/1069502190.db2.gz JDEBXQRMKGNBIA-GJZGRUSLSA-N -1 3 425.507 0.834 20 30 ICEDHM Cc1cc(=O)[n-]c(N2CCC(NC(=O)CCN=C3NS(=O)(=O)c4ccccc43)CC2)n1 ZINC001472023774 1069518040 /nfs/dbraw/zinc/51/80/40/1069518040.db2.gz OFKWKYPZZVJFLV-UHFFFAOYSA-N -1 3 444.517 0.704 20 30 ICEDHM C[C@@H](CC(=O)NC1C[C@H]2CC[C@@H](C1)S2(=O)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001472158783 1069533668 /nfs/dbraw/zinc/53/36/68/1069533668.db2.gz MBZVULOHTZOHIC-FUDCBSFHSA-N -1 3 425.532 0.728 20 30 ICEDHM C[C@H](CC(=O)NC1C[C@H]2CC[C@@H](C1)S2(=O)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001472158784 1069533723 /nfs/dbraw/zinc/53/37/23/1069533723.db2.gz MBZVULOHTZOHIC-RLAWYHOSSA-N -1 3 425.532 0.728 20 30 ICEDHM C[C@H](CC(=O)N1CCCS(=O)(=O)C[C@H]1C1CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001472166339 1069534149 /nfs/dbraw/zinc/53/41/49/1069534149.db2.gz VAWNDTWUVIJSAP-CJNGLKHVSA-N -1 3 439.559 0.929 20 30 ICEDHM C[C@H](CC(=O)N1CCCS(=O)(=O)C[C@@H]1C1CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001472166340 1069534068 /nfs/dbraw/zinc/53/40/68/1069534068.db2.gz VAWNDTWUVIJSAP-CZUORRHYSA-N -1 3 439.559 0.929 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCOC3(CCS(=O)(=O)CC3)C2)ccc1F ZINC001472383462 1069557398 /nfs/dbraw/zinc/55/73/98/1069557398.db2.gz JBMBIJTZTQKTMI-UHFFFAOYSA-N -1 3 446.522 0.710 20 30 ICEDHM COC(=O)[C@]1(CNC(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CCOC1 ZINC001472425577 1069562726 /nfs/dbraw/zinc/56/27/26/1069562726.db2.gz FNCRSWPSYDBRBK-QRWLVFNGSA-N -1 3 437.518 0.836 20 30 ICEDHM COC(=O)[C@]1(CNC(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CCOC1 ZINC001472425579 1069562655 /nfs/dbraw/zinc/56/26/55/1069562655.db2.gz FNCRSWPSYDBRBK-YWZLYKJASA-N -1 3 437.518 0.836 20 30 ICEDHM CC(C)(C)C(=O)NCC(=O)OCCC(=O)N([O-])CCCN1C(=O)c2ccccc2C1=O ZINC001472618767 1069574377 /nfs/dbraw/zinc/57/43/77/1069574377.db2.gz HHIUEGPSQGARJE-UHFFFAOYSA-N -1 3 433.461 0.986 20 30 ICEDHM Cn1ncc(S(=O)(=O)[N-]CCNc2ccc(C#N)cn2)c1I ZINC001474827150 1069665314 /nfs/dbraw/zinc/66/53/14/1069665314.db2.gz GWNXIEMPYACJDO-UHFFFAOYSA-N -1 3 432.247 0.682 20 30 ICEDHM CNC(=O)[C@H](Cc1c[nH]cn1)[N-]S(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC001475682217 1069809379 /nfs/dbraw/zinc/80/93/79/1069809379.db2.gz IGGCYPMRXNDXNZ-LBPRGKRZSA-N -1 3 430.259 0.819 20 30 ICEDHM C[C@@]1(C#N)CN(S(=O)(=O)c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)CCO1 ZINC001475733592 1069822841 /nfs/dbraw/zinc/82/28/41/1069822841.db2.gz GSOZPCIPLOXWKI-CYBMUJFWSA-N -1 3 427.426 0.830 20 30 ICEDHM C[C@]1(C#N)CN(S(=O)(=O)c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)CCO1 ZINC001475733596 1069822764 /nfs/dbraw/zinc/82/27/64/1069822764.db2.gz GSOZPCIPLOXWKI-ZDUSSCGKSA-N -1 3 427.426 0.830 20 30 ICEDHM COC(=O)c1ccc2c(c1)NC(=O)CN2C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001523706892 1071234803 /nfs/dbraw/zinc/23/48/03/1071234803.db2.gz VLTZUYPOFWSKNP-UHFFFAOYSA-N -1 3 428.426 0.497 20 30 ICEDHM CS(=O)(=O)c1ccc(F)c(CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC001524445254 1071242007 /nfs/dbraw/zinc/24/20/07/1071242007.db2.gz WBLLERXRRALQDQ-UHFFFAOYSA-N -1 3 425.463 0.584 20 30 ICEDHM CC(C)(C)OC(=O)C1(CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCOCC1 ZINC001526503187 1071280869 /nfs/dbraw/zinc/28/08/69/1071280869.db2.gz MMQLOOKBLAVHRE-UHFFFAOYSA-N -1 3 437.518 0.980 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCC2(N3CCOCC3)CCOCC2)ccc1F ZINC001527880397 1071305016 /nfs/dbraw/zinc/30/50/16/1071305016.db2.gz LJONMGXSMVEVMO-UHFFFAOYSA-N -1 3 441.525 0.901 20 30 ICEDHM Cc1c(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cccc1S(=O)(=O)N(C)C ZINC001528795856 1071319092 /nfs/dbraw/zinc/31/90/92/1071319092.db2.gz MJCQUMGAACJKMB-UHFFFAOYSA-N -1 3 436.515 0.923 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)OC)CC[C@@H]2C(=O)OC)ccc1F ZINC001529089705 1071323637 /nfs/dbraw/zinc/32/36/37/1071323637.db2.gz FWECMMJGQYXYRJ-DZGCQCFKSA-N -1 3 442.465 0.857 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)OC)CC[C@H]2C(=O)OC)ccc1F ZINC001529089706 1071323808 /nfs/dbraw/zinc/32/38/08/1071323808.db2.gz FWECMMJGQYXYRJ-HIFRSBDPSA-N -1 3 442.465 0.857 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)OC)CC[C@@H]2C(=O)OC)ccc1F ZINC001529089708 1071323612 /nfs/dbraw/zinc/32/36/12/1071323612.db2.gz FWECMMJGQYXYRJ-UKRRQHHQSA-N -1 3 442.465 0.857 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)OC)CC[C@H]2C(=O)OC)ccc1F ZINC001529089709 1071323923 /nfs/dbraw/zinc/32/39/23/1071323923.db2.gz FWECMMJGQYXYRJ-ZFWWWQNUSA-N -1 3 442.465 0.857 20 30 ICEDHM COc1ccc(N2C[C@H](NC(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)CC2=O)cc1 ZINC001531608800 1071364913 /nfs/dbraw/zinc/36/49/13/1071364913.db2.gz UVEMRLMILOFXBZ-CYBMUJFWSA-N -1 3 428.470 0.655 20 30 ICEDHM COc1ccc(N2C[C@@H](NC(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)CC2=O)cc1 ZINC001531608801 1071365112 /nfs/dbraw/zinc/36/51/12/1071365112.db2.gz UVEMRLMILOFXBZ-ZDUSSCGKSA-N -1 3 428.470 0.655 20 30 ICEDHM CC(C)(C)OC(=O)N1C[C@@H]2C(CNC(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)[C@@H]2C1 ZINC001534342668 1071422238 /nfs/dbraw/zinc/42/22/38/1071422238.db2.gz WTVCNYTVLQVTCY-GOOCMWNKSA-N -1 3 434.518 0.954 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCS(=O)(=O)C[C@H]2CC(=O)OC)ccc1F ZINC001535108173 1071444832 /nfs/dbraw/zinc/44/48/32/1071444832.db2.gz FGFUQCAJXXTICY-CYBMUJFWSA-N -1 3 448.494 0.092 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCS(=O)(=O)C[C@@H]2CC(=O)OC)ccc1F ZINC001535108174 1071444917 /nfs/dbraw/zinc/44/49/17/1071444917.db2.gz FGFUQCAJXXTICY-ZDUSSCGKSA-N -1 3 448.494 0.092 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N[C@H]1C[C@H](S(=O)(=O)c2ccccc2)C1 ZINC001535454541 1071457585 /nfs/dbraw/zinc/45/75/85/1071457585.db2.gz QFMXLIJMFTWUCG-CTYIDZIISA-N -1 3 433.511 0.846 20 30 ICEDHM Cn1cc(Br)c(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1=O ZINC001536434038 1071475096 /nfs/dbraw/zinc/47/50/96/1071475096.db2.gz AXERIKJJAZBUMV-UHFFFAOYSA-N -1 3 425.264 0.825 20 30 ICEDHM CNC(=O)[C@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)Cc1ccc(F)cc1C ZINC001537457169 1071500641 /nfs/dbraw/zinc/50/06/41/1071500641.db2.gz OWYVATSTECTOHP-HNNXBMFYSA-N -1 3 446.504 0.894 20 30 ICEDHM CNC(=O)[C@@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)Cc1ccc(F)cc1C ZINC001537457170 1071501138 /nfs/dbraw/zinc/50/11/38/1071501138.db2.gz OWYVATSTECTOHP-OAHLLOKOSA-N -1 3 446.504 0.894 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCCc2nnc3c(=O)n(C)ccn23)ccc1F ZINC001537833897 1071514462 /nfs/dbraw/zinc/51/44/62/1071514462.db2.gz FWPYLJZBRGCOGY-UHFFFAOYSA-N -1 3 434.453 0.004 20 30 ICEDHM COCC(=O)N1CCc2c1cccc2NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001538102916 1071523279 /nfs/dbraw/zinc/52/32/79/1071523279.db2.gz LHWJDGGPXMLDDO-UHFFFAOYSA-N -1 3 428.470 0.899 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCCS(=O)(=O)N=S(C)(C)=O)ccc1F ZINC001538205299 1071526113 /nfs/dbraw/zinc/52/61/13/1071526113.db2.gz AZTNLUCXEFLNOF-UHFFFAOYSA-N -1 3 441.528 0.077 20 30 ICEDHM CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001538746750 1071547744 /nfs/dbraw/zinc/54/77/44/1071547744.db2.gz XRGNXKNQXXWMAX-ZIAGYGMSSA-N -1 3 438.506 0.476 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NCCn1cc(Br)ccc1=O ZINC001544634951 1072130912 /nfs/dbraw/zinc/13/09/12/1072130912.db2.gz CLWYYWCMPPSUKS-UHFFFAOYSA-N -1 3 439.291 0.466 20 30 ICEDHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001556191858 1072935669 /nfs/dbraw/zinc/93/56/69/1072935669.db2.gz TXCPWPHBDQDLQJ-PBHICJAKSA-N -1 3 428.514 0.977 20 30 ICEDHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001556191859 1072935750 /nfs/dbraw/zinc/93/57/50/1072935750.db2.gz TXCPWPHBDQDLQJ-YOEHRIQHSA-N -1 3 428.514 0.977 20 30 ICEDHM Cc1nc2c(n1CCO)CC[C@H](NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c3ccccc31)C2 ZINC001556538568 1072959384 /nfs/dbraw/zinc/95/93/84/1072959384.db2.gz ATGFRKHQSZMNJK-HIFRSBDPSA-N -1 3 445.545 0.675 20 30 ICEDHM Cc1nc2c(n1CCO)CC[C@H](NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c3ccccc31)C2 ZINC001556538569 1072959545 /nfs/dbraw/zinc/95/95/45/1072959545.db2.gz ATGFRKHQSZMNJK-ZFWWWQNUSA-N -1 3 445.545 0.675 20 30 ICEDHM CCOC(=O)COCCNC(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001556657017 1072976180 /nfs/dbraw/zinc/97/61/80/1072976180.db2.gz WGOZBEXFZODVHC-HNNXBMFYSA-N -1 3 425.507 0.836 20 30 ICEDHM CCOC(=O)COCCNC(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001556657018 1072976202 /nfs/dbraw/zinc/97/62/02/1072976202.db2.gz WGOZBEXFZODVHC-OAHLLOKOSA-N -1 3 425.507 0.836 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C2CS(=O)(=O)C2)C1 ZINC001556704219 1072980284 /nfs/dbraw/zinc/98/02/84/1072980284.db2.gz XEELQOGATOTUEK-INIZCTEOSA-N -1 3 439.559 0.643 20 30 ICEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(C2CS(=O)(=O)C2)C1 ZINC001556704220 1072980381 /nfs/dbraw/zinc/98/03/81/1072980381.db2.gz XEELQOGATOTUEK-MRXNPFEDSA-N -1 3 439.559 0.643 20 30 ICEDHM O=C(N[C@H]1CCN([O-])C1=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 ZINC001556749680 1072983286 /nfs/dbraw/zinc/98/32/86/1072983286.db2.gz OCZBZXGDQFIBKQ-HNNXBMFYSA-N -1 3 433.442 0.614 20 30 ICEDHM O=C(N[C@@H]1CCN([O-])C1=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 ZINC001556749681 1072983254 /nfs/dbraw/zinc/98/32/54/1072983254.db2.gz OCZBZXGDQFIBKQ-OAHLLOKOSA-N -1 3 433.442 0.614 20 30 ICEDHM O=C(N[C@@H]1CCCN([O-])C1=O)c1sccc1S(=O)(=O)N1CCCC[C@@H]1CCO ZINC001556782518 1072984976 /nfs/dbraw/zinc/98/49/76/1072984976.db2.gz JWSNSTBMAHGGLO-CHWSQXEVSA-N -1 3 431.536 0.784 20 30 ICEDHM O=C(N[C@H]1CCCN([O-])C1=O)c1sccc1S(=O)(=O)N1CCCC[C@@H]1CCO ZINC001556782519 1072984873 /nfs/dbraw/zinc/98/48/73/1072984873.db2.gz JWSNSTBMAHGGLO-OLZOCXBDSA-N -1 3 431.536 0.784 20 30 ICEDHM O=C(N[C@@H]1CCCN([O-])C1=O)c1sccc1S(=O)(=O)N1CCCC[C@H]1CCO ZINC001556782520 1072984995 /nfs/dbraw/zinc/98/49/95/1072984995.db2.gz JWSNSTBMAHGGLO-QWHCGFSZSA-N -1 3 431.536 0.784 20 30 ICEDHM O=C(N[C@H]1CCCN([O-])C1=O)c1sccc1S(=O)(=O)N1CCCC[C@H]1CCO ZINC001556782521 1072984896 /nfs/dbraw/zinc/98/48/96/1072984896.db2.gz JWSNSTBMAHGGLO-STQMWFEESA-N -1 3 431.536 0.784 20 30 ICEDHM CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@H]1CCCN([O-])C1=O ZINC001556782948 1072984971 /nfs/dbraw/zinc/98/49/71/1072984971.db2.gz XXLRVWUQEOAUNS-INIZCTEOSA-N -1 3 440.522 0.131 20 30 ICEDHM CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@@H]1CCCN([O-])C1=O ZINC001556782949 1072984884 /nfs/dbraw/zinc/98/48/84/1072984884.db2.gz XXLRVWUQEOAUNS-MRXNPFEDSA-N -1 3 440.522 0.131 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@H]32)ccc1F ZINC001556960372 1072995551 /nfs/dbraw/zinc/99/55/51/1072995551.db2.gz ONKZZXWXUAYDEE-GDBMZVCRSA-N -1 3 432.495 0.318 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@@H]32)ccc1F ZINC001556960373 1072995615 /nfs/dbraw/zinc/99/56/15/1072995615.db2.gz ONKZZXWXUAYDEE-GOEBONIOSA-N -1 3 432.495 0.318 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@@H]32)ccc1F ZINC001556960374 1072995604 /nfs/dbraw/zinc/99/56/04/1072995604.db2.gz ONKZZXWXUAYDEE-HOCLYGCPSA-N -1 3 432.495 0.318 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@H]32)ccc1F ZINC001556960375 1072995571 /nfs/dbraw/zinc/99/55/71/1072995571.db2.gz ONKZZXWXUAYDEE-ZBFHGGJFSA-N -1 3 432.495 0.318 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@H](CO)Cc1cnn(C)c1 ZINC001557093417 1073012710 /nfs/dbraw/zinc/01/27/10/1073012710.db2.gz LNIXEFBHLIOCLK-RDJZCZTQSA-N -1 3 433.534 0.593 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](CO)Cc1cnn(C)c1 ZINC001557093418 1073012891 /nfs/dbraw/zinc/01/28/91/1073012891.db2.gz LNIXEFBHLIOCLK-WBVHZDCISA-N -1 3 433.534 0.593 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NC[C@H]1CCCN(C(=O)C(F)(F)F)C1 ZINC001557249851 1073023230 /nfs/dbraw/zinc/02/32/30/1073023230.db2.gz PCVWFZLQANOVQR-LLVKDONJSA-N -1 3 432.424 0.642 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NC[C@@H]1CCCN(C(=O)C(F)(F)F)C1 ZINC001557249852 1073023318 /nfs/dbraw/zinc/02/33/18/1073023318.db2.gz PCVWFZLQANOVQR-NSHDSACASA-N -1 3 432.424 0.642 20 30 ICEDHM CC(C)C[C@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCN(c2nc[nH]n2)CC1 ZINC001557256143 1073023966 /nfs/dbraw/zinc/02/39/66/1073023966.db2.gz ABTCVZZEICMMIG-HNNXBMFYSA-N -1 3 431.522 0.607 20 30 ICEDHM CC(C)C[C@@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCN(c2nc[nH]n2)CC1 ZINC001557256144 1073023939 /nfs/dbraw/zinc/02/39/39/1073023939.db2.gz ABTCVZZEICMMIG-OAHLLOKOSA-N -1 3 431.522 0.607 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H]1CCN(S(C)(=O)=O)C1 ZINC001557330706 1073031007 /nfs/dbraw/zinc/03/10/07/1073031007.db2.gz GUCRYQXDTYVLGD-HIFRSBDPSA-N -1 3 442.563 0.290 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@H]1CCN(S(C)(=O)=O)C1 ZINC001557330707 1073031148 /nfs/dbraw/zinc/03/11/48/1073031148.db2.gz GUCRYQXDTYVLGD-ZFWWWQNUSA-N -1 3 442.563 0.290 20 30 ICEDHM CN1CCN(CCCOc2ccc(NC(=O)Cn3cc(C#N)c(=O)[n-]c3=O)cc2)CC1 ZINC001557356838 1073033688 /nfs/dbraw/zinc/03/36/88/1073033688.db2.gz PWEFXCGEQXBUII-UHFFFAOYSA-N -1 3 426.477 0.476 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)C(OC)OC)CC2)ccc1F ZINC001557439800 1073042872 /nfs/dbraw/zinc/04/28/72/1073042872.db2.gz OMGZRZOUILQNMQ-UHFFFAOYSA-N -1 3 429.470 0.193 20 30 ICEDHM C[C@H](CC(=O)NCCS(=O)(=O)C(F)(F)F)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001557453772 1073045558 /nfs/dbraw/zinc/04/55/58/1073045558.db2.gz QTDNJWPHDSAZAM-SECBINFHSA-N -1 3 427.426 0.555 20 30 ICEDHM C[C@@H](CC(=O)NCCS(=O)(=O)C(F)(F)F)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001557453774 1073045669 /nfs/dbraw/zinc/04/56/69/1073045669.db2.gz QTDNJWPHDSAZAM-VIFPVBQESA-N -1 3 427.426 0.555 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)C3CC3)CC2)ccc1F ZINC001557528020 1073054171 /nfs/dbraw/zinc/05/41/71/1073054171.db2.gz VPYKBTPOPHYBGG-UHFFFAOYSA-N -1 3 431.511 0.540 20 30 ICEDHM C[C@H](CC(=O)N[C@@H]1CCCC[C@H]1NS(C)(=O)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001557540009 1073056468 /nfs/dbraw/zinc/05/64/68/1073056468.db2.gz SDUGPJFTTTWGEP-BPLDGKMQSA-N -1 3 442.563 0.480 20 30 ICEDHM C[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1NS(C)(=O)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001557540010 1073057223 /nfs/dbraw/zinc/05/72/23/1073057223.db2.gz SDUGPJFTTTWGEP-NWANDNLSSA-N -1 3 442.563 0.480 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@H](CS(=O)(=O)NC)C2)ccc1F ZINC001557811223 1073086013 /nfs/dbraw/zinc/08/60/13/1073086013.db2.gz BTSNEDLQDSQKEO-ZDUSSCGKSA-N -1 3 433.527 0.691 20 30 ICEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H]1CCS(=O)(=O)[C@@H]1C ZINC001557879260 1073093299 /nfs/dbraw/zinc/09/32/99/1073093299.db2.gz DEJYWPMQLNTOBR-BPLDGKMQSA-N -1 3 427.548 0.832 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H]1CCS(=O)(=O)[C@@H]1C ZINC001557879261 1073093103 /nfs/dbraw/zinc/09/31/03/1073093103.db2.gz DEJYWPMQLNTOBR-YUELXQCFSA-N -1 3 427.548 0.832 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1C[C@]2(C)C(=O)NC(=O)[C@@]2(C)C1 ZINC001557895617 1073095684 /nfs/dbraw/zinc/09/56/84/1073095684.db2.gz JEEJYBPYKAEHSR-LVXYXVKQSA-N -1 3 446.529 0.651 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1C[C@]2(C)C(=O)NC(=O)[C@]2(C)C1 ZINC001557895619 1073095615 /nfs/dbraw/zinc/09/56/15/1073095615.db2.gz JEEJYBPYKAEHSR-SZFUDVHCSA-N -1 3 446.529 0.651 20 30 ICEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCS(=O)(=O)[C@H](C)C1 ZINC001557955762 1073103749 /nfs/dbraw/zinc/10/37/49/1073103749.db2.gz VTAFLVHDOSRXAQ-UKRRQHHQSA-N -1 3 427.548 0.785 20 30 ICEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCS(=O)(=O)[C@@H](C)C1 ZINC001557960083 1073103853 /nfs/dbraw/zinc/10/38/53/1073103853.db2.gz HOJKUSIAZOAPRT-DZGCQCFKSA-N -1 3 427.548 0.929 20 30 ICEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC001557967662 1073105672 /nfs/dbraw/zinc/10/56/72/1073105672.db2.gz VZURGKBNWMTKBO-QLFBSQMISA-N -1 3 432.502 0.213 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC001557967666 1073105675 /nfs/dbraw/zinc/10/56/75/1073105675.db2.gz VZURGKBNWMTKBO-ZNMIVQPWSA-N -1 3 432.502 0.213 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCn3c(nnc3-c3cn(C)cn3)C2)ccc1F ZINC001557976339 1073106862 /nfs/dbraw/zinc/10/68/62/1073106862.db2.gz ICPFMWHESFGNAR-UHFFFAOYSA-N -1 3 445.480 0.938 20 30 ICEDHM CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)[C@@H](O)C1 ZINC001558010825 1073111390 /nfs/dbraw/zinc/11/13/90/1073111390.db2.gz ZONWCGYXWMCTPE-KBPBESRZSA-N -1 3 438.506 0.212 20 30 ICEDHM CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)[C@H](O)C1 ZINC001558010826 1073111418 /nfs/dbraw/zinc/11/14/18/1073111418.db2.gz ZONWCGYXWMCTPE-UONOGXRCSA-N -1 3 438.506 0.212 20 30 ICEDHM COC(=O)[C@H](CCC1OCCO1)NC(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001558043909 1073114535 /nfs/dbraw/zinc/11/45/35/1073114535.db2.gz RXEACTQNZKWKMM-JSGCOSHPSA-N -1 3 439.490 0.315 20 30 ICEDHM COC(=O)[C@H](CCC1OCCO1)NC(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001558043918 1073114681 /nfs/dbraw/zinc/11/46/81/1073114681.db2.gz RXEACTQNZKWKMM-OCCSQVGLSA-N -1 3 439.490 0.315 20 30 ICEDHM C[C@@H](CC(=O)N1CCO[C@H]([C@@H]2COC(C)(C)O2)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001558220977 1073149012 /nfs/dbraw/zinc/14/90/12/1073149012.db2.gz AJKNZTLAISUWGL-BPUTZDHNSA-N -1 3 437.518 0.883 20 30 ICEDHM C[C@H](CC(=O)N1CCO[C@H]([C@@H]2COC(C)(C)O2)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001558220978 1073149062 /nfs/dbraw/zinc/14/90/62/1073149062.db2.gz AJKNZTLAISUWGL-KBMXLJTQSA-N -1 3 437.518 0.883 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)ccc1F ZINC001558323928 1073160921 /nfs/dbraw/zinc/16/09/21/1073160921.db2.gz BFBRLYFBLIBWKN-UHFFFAOYSA-N -1 3 426.514 0.526 20 30 ICEDHM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCCN(c3nc(C)cc(=O)[n-]3)C2)c1 ZINC001558362147 1073167127 /nfs/dbraw/zinc/16/71/27/1073167127.db2.gz NBNQCKHQTSTPDT-INIZCTEOSA-N -1 3 429.502 0.801 20 30 ICEDHM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCN(c3nc(C)cc(=O)[n-]3)C2)c1 ZINC001558362148 1073167200 /nfs/dbraw/zinc/16/72/00/1073167200.db2.gz NBNQCKHQTSTPDT-MRXNPFEDSA-N -1 3 429.502 0.801 20 30 ICEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1 ZINC001558612572 1073194098 /nfs/dbraw/zinc/19/40/98/1073194098.db2.gz KETPQTQJLBPRIB-IJEWVQPXSA-N -1 3 439.559 0.643 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1 ZINC001558612573 1073194184 /nfs/dbraw/zinc/19/41/84/1073194184.db2.gz KETPQTQJLBPRIB-LZWOXQAQSA-N -1 3 439.559 0.643 20 30 ICEDHM N#C[C@]12CN(C(=O)c3c(F)ccc(S(=O)(=O)[N-]C4CC4)c3F)C[C@H]1CS(=O)(=O)C2 ZINC001558642724 1073197857 /nfs/dbraw/zinc/19/78/57/1073197857.db2.gz BEZPZECWCZBDRM-DYZYQPBXSA-N -1 3 445.469 0.416 20 30 ICEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@@H](CS(N)(=O)=O)C1 ZINC001558643223 1073198164 /nfs/dbraw/zinc/19/81/64/1073198164.db2.gz PSGUDKWHLKNRPH-HIFRSBDPSA-N -1 3 442.563 0.421 20 30 ICEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC[C@H](CS(N)(=O)=O)C1 ZINC001558643224 1073198185 /nfs/dbraw/zinc/19/81/85/1073198185.db2.gz PSGUDKWHLKNRPH-ZFWWWQNUSA-N -1 3 442.563 0.421 20 30 ICEDHM C[C@H](CC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)[N-]S(=O)(=O)c1cccnc1Cl ZINC001558643401 1073198276 /nfs/dbraw/zinc/19/82/76/1073198276.db2.gz VGKYPBQHXVAGFG-BFQNTYOBSA-N -1 3 446.938 0.189 20 30 ICEDHM C[C@@H](CC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)[N-]S(=O)(=O)c1cccnc1Cl ZINC001558643402 1073198735 /nfs/dbraw/zinc/19/87/35/1073198735.db2.gz VGKYPBQHXVAGFG-MQIPJXDCSA-N -1 3 446.938 0.189 20 30 ICEDHM C[C@H](CC(=O)N1C[C@@]2(CO)CCCC[C@@]2(CO)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001558669158 1073201282 /nfs/dbraw/zinc/20/12/82/1073201282.db2.gz FLHXQGHMQFWKFQ-LPTQZCDUSA-N -1 3 435.546 0.877 20 30 ICEDHM C[C@@H](CC(=O)N1C[C@@]2(CO)CCCC[C@@]2(CO)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001558669159 1073201183 /nfs/dbraw/zinc/20/11/83/1073201183.db2.gz FLHXQGHMQFWKFQ-ONGXBYRLSA-N -1 3 435.546 0.877 20 30 ICEDHM CC(C)(C)OC(=O)COCCOCCNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001558740166 1073210361 /nfs/dbraw/zinc/21/03/61/1073210361.db2.gz QWYFUUWWZKWJNG-UHFFFAOYSA-N -1 3 441.506 0.216 20 30 ICEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC(=O)N1CCN(C)CC1 ZINC001558847127 1073220460 /nfs/dbraw/zinc/22/04/60/1073220460.db2.gz VIEWHAARHSVBLT-INIZCTEOSA-N -1 3 435.550 0.174 20 30 ICEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC(=O)N1CCN(C)CC1 ZINC001558847128 1073220269 /nfs/dbraw/zinc/22/02/69/1073220269.db2.gz VIEWHAARHSVBLT-MRXNPFEDSA-N -1 3 435.550 0.174 20 30 ICEDHM N#CC1(C[C@H](O)CN2CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC2)CCOCC1 ZINC001559767525 1073245379 /nfs/dbraw/zinc/24/53/79/1073245379.db2.gz QKPNLCSIYROYCE-AWEZNQCLSA-N -1 3 428.477 0.508 20 30 ICEDHM N#CC1(C[C@@H](O)CN2CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC2)CCOCC1 ZINC001559767526 1073245408 /nfs/dbraw/zinc/24/54/08/1073245408.db2.gz QKPNLCSIYROYCE-CQSZACIVSA-N -1 3 428.477 0.508 20 30 ICEDHM C#CC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)C(=O)OC ZINC001561641604 1073352231 /nfs/dbraw/zinc/35/22/31/1073352231.db2.gz TVGVGOKBOKEJGN-GFCCVEGCSA-N -1 3 428.410 0.370 20 30 ICEDHM C#CC[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)C(=O)OC ZINC001561641605 1073352154 /nfs/dbraw/zinc/35/21/54/1073352154.db2.gz TVGVGOKBOKEJGN-LBPRGKRZSA-N -1 3 428.410 0.370 20 30 ICEDHM C#CCn1cc(CNS(=O)(=O)c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)cn1 ZINC001561733731 1073365970 /nfs/dbraw/zinc/36/59/70/1073365970.db2.gz XHURHEWBKKFEOB-UHFFFAOYSA-N -1 3 436.437 0.835 20 30 ICEDHM C#CCN1CCC[C@@H](NS(=O)(=O)c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)C1 ZINC001561913084 1073397590 /nfs/dbraw/zinc/39/75/90/1073397590.db2.gz KNEZKSYVZNKNGE-CYBMUJFWSA-N -1 3 439.481 0.903 20 30 ICEDHM C#CCN1CCC[C@H](NS(=O)(=O)c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)C1 ZINC001561913085 1073398418 /nfs/dbraw/zinc/39/84/18/1073398418.db2.gz KNEZKSYVZNKNGE-ZDUSSCGKSA-N -1 3 439.481 0.903 20 30 ICEDHM COCCN(CCC#N)S(=O)(=O)[N-][C@@H]1Cc2cc(Br)cnc2NC1=O ZINC001561997862 1073421417 /nfs/dbraw/zinc/42/14/17/1073421417.db2.gz VIEYLVWVHKPZEW-GFCCVEGCSA-N -1 3 432.300 0.404 20 30 ICEDHM COCCN(CCC#N)S(=O)(=O)[N-][C@H]1Cc2cc(Br)cnc2NC1=O ZINC001561997864 1073421334 /nfs/dbraw/zinc/42/13/34/1073421334.db2.gz VIEYLVWVHKPZEW-LBPRGKRZSA-N -1 3 432.300 0.404 20 30 ICEDHM COc1cccc([C@@H](CNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)N2CCCC2)c1 ZINC001563644465 1073501362 /nfs/dbraw/zinc/50/13/62/1073501362.db2.gz PGROBABZRHVEFU-GOSISDBHSA-N -1 3 426.477 0.965 20 30 ICEDHM COc1cccc([C@H](CNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)N2CCCC2)c1 ZINC001563644466 1073501458 /nfs/dbraw/zinc/50/14/58/1073501458.db2.gz PGROBABZRHVEFU-SFHVURJKSA-N -1 3 426.477 0.965 20 30 ICEDHM C[C@H](CC(=O)N1CCS(=O)(=O)[C@@H]2CCC[C@@H]21)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001569093919 1071969107 /nfs/dbraw/zinc/96/91/07/1071969107.db2.gz WLDUFPDZQNJYOB-IVMMDQJWSA-N -1 3 425.532 0.682 20 30 ICEDHM C[C@H](CC(=O)N1CCS(=O)(=O)[C@@H]2CCC[C@H]21)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001569093920 1071969151 /nfs/dbraw/zinc/96/91/51/1071969151.db2.gz WLDUFPDZQNJYOB-XNRPHZJLSA-N -1 3 425.532 0.682 20 30 ICEDHM CC(C)(C)OC(=O)N1CCO[C@@](C(=O)N[C@@H]2CCN([O-])C2=O)(C(=O)OC(C)(C)C)C1 ZINC001569560545 1071984407 /nfs/dbraw/zinc/98/44/07/1071984407.db2.gz KIJOGAYEIKNRRW-BLVKFPJESA-N -1 3 429.470 0.441 20 30 ICEDHM CC(C)(C)OC(=O)N1CCO[C@@](C(=O)N[C@H]2CCN([O-])C2=O)(C(=O)OC(C)(C)C)C1 ZINC001569560546 1071984456 /nfs/dbraw/zinc/98/44/56/1071984456.db2.gz KIJOGAYEIKNRRW-BUXKBTBVSA-N -1 3 429.470 0.441 20 30 ICEDHM CC(C)(C)OC(=O)N1CCO[C@](C(=O)N[C@@H]2CCN([O-])C2=O)(C(=O)OC(C)(C)C)C1 ZINC001569560547 1071984517 /nfs/dbraw/zinc/98/45/17/1071984517.db2.gz KIJOGAYEIKNRRW-CWTRNNRKSA-N -1 3 429.470 0.441 20 30 ICEDHM CC(C)(C)OC(=O)N1CCO[C@](C(=O)N[C@H]2CCN([O-])C2=O)(C(=O)OC(C)(C)C)C1 ZINC001569560548 1071984376 /nfs/dbraw/zinc/98/43/76/1071984376.db2.gz KIJOGAYEIKNRRW-HXPMCKFVSA-N -1 3 429.470 0.441 20 30 ICEDHM CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H]3CCN([O-])C3=O)c2)CC1 ZINC001569560763 1071984446 /nfs/dbraw/zinc/98/44/46/1071984446.db2.gz MGTMTOGFHDKZGK-HNNXBMFYSA-N -1 3 430.914 0.386 20 30 ICEDHM CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H]3CCN([O-])C3=O)c2)CC1 ZINC001569560764 1071984982 /nfs/dbraw/zinc/98/49/82/1071984982.db2.gz MGTMTOGFHDKZGK-OAHLLOKOSA-N -1 3 430.914 0.386 20 30 ICEDHM CC(C)(C)c1ccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N[C@H]2CCN([O-])C2=O)cc1 ZINC001569561006 1071985040 /nfs/dbraw/zinc/98/50/40/1071985040.db2.gz ODGJSNGLBFYCFG-CVEARBPZSA-N -1 3 439.534 0.624 20 30 ICEDHM CC(C)(C)c1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]2CCN([O-])C2=O)cc1 ZINC001569561009 1071984840 /nfs/dbraw/zinc/98/48/40/1071984840.db2.gz ODGJSNGLBFYCFG-HOTGVXAUSA-N -1 3 439.534 0.624 20 30 ICEDHM CC(C)(C)c1ccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N[C@@H]2CCN([O-])C2=O)cc1 ZINC001569561011 1071984936 /nfs/dbraw/zinc/98/49/36/1071984936.db2.gz ODGJSNGLBFYCFG-HZPDHXFCSA-N -1 3 439.534 0.624 20 30 ICEDHM CC(C)(C)c1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@@H]2CCN([O-])C2=O)cc1 ZINC001569561013 1071984868 /nfs/dbraw/zinc/98/48/68/1071984868.db2.gz ODGJSNGLBFYCFG-JKSUJKDBSA-N -1 3 439.534 0.624 20 30 ICEDHM O=C(N[C@@H]1CCN([O-])C1=O)c1cc(I)ccc1N1CCOCC1 ZINC001569564061 1071984971 /nfs/dbraw/zinc/98/49/71/1071984971.db2.gz NHZUCSVDQVKBBF-GFCCVEGCSA-N -1 3 431.230 0.848 20 30 ICEDHM O=C(N[C@H]1CCN([O-])C1=O)c1cc(I)ccc1N1CCOCC1 ZINC001569564062 1071984920 /nfs/dbraw/zinc/98/49/20/1071984920.db2.gz NHZUCSVDQVKBBF-LBPRGKRZSA-N -1 3 431.230 0.848 20 30 ICEDHM COCCOc1ccc(CNC(=O)C[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)nn1 ZINC001569863535 1071990603 /nfs/dbraw/zinc/99/06/03/1071990603.db2.gz SFCSDVREDXDMRS-CYBMUJFWSA-N -1 3 433.490 0.635 20 30 ICEDHM COCCOc1ccc(CNC(=O)C[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)nn1 ZINC001569863536 1071990677 /nfs/dbraw/zinc/99/06/77/1071990677.db2.gz SFCSDVREDXDMRS-ZDUSSCGKSA-N -1 3 433.490 0.635 20 30 ICEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@H](CO)Cc1cnn(C)c1 ZINC001570475728 1072016285 /nfs/dbraw/zinc/01/62/85/1072016285.db2.gz OVISIOOSYOFDLJ-RDJZCZTQSA-N -1 3 433.534 0.737 20 30 ICEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H](CO)Cc1cnn(C)c1 ZINC001570475729 1072016571 /nfs/dbraw/zinc/01/65/71/1072016571.db2.gz OVISIOOSYOFDLJ-WBVHZDCISA-N -1 3 433.534 0.737 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@H]1CCc2c(nnn2C)C1 ZINC001570816866 1072031394 /nfs/dbraw/zinc/03/13/94/1072031394.db2.gz JTSDVHALQHSJQQ-BBRMVZONSA-N -1 3 430.534 0.942 20 30 ICEDHM CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N[C@@H]1CCc2c(nnn2C)C1 ZINC001570816867 1072031485 /nfs/dbraw/zinc/03/14/85/1072031485.db2.gz JTSDVHALQHSJQQ-CJNGLKHVSA-N -1 3 430.534 0.942 20 30 ICEDHM COCCN(C[C@H](O)C(F)(F)F)C(=O)C[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001583145370 1072042516 /nfs/dbraw/zinc/04/25/16/1072042516.db2.gz NNZUXKQUXZNBKP-FZMZJTMJSA-N -1 3 437.440 0.902 20 30 ICEDHM COCCN(C[C@H](O)C(F)(F)F)C(=O)C[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001583145371 1072042339 /nfs/dbraw/zinc/04/23/39/1072042339.db2.gz NNZUXKQUXZNBKP-RISCZKNCSA-N -1 3 437.440 0.902 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC001583203295 1072043469 /nfs/dbraw/zinc/04/34/69/1072043469.db2.gz XGLOYUATILCCQH-UHFFFAOYSA-N -1 3 430.446 0.377 20 30 ICEDHM NC(=O)COc1cccc2c1CCCN2C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001583295854 1072047723 /nfs/dbraw/zinc/04/77/23/1072047723.db2.gz OIMZDXFCANSIDC-UHFFFAOYSA-N -1 3 428.470 0.569 20 30 ICEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCCN1CCCS1(=O)=O ZINC001583772616 1072069738 /nfs/dbraw/zinc/06/97/38/1072069738.db2.gz PEUOVTVQPKWOPS-OAHLLOKOSA-N -1 3 442.563 0.292 20 30 ICEDHM CCOC(=O)[C@@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C[C@H]1C(F)(F)F ZINC001583810272 1072072637 /nfs/dbraw/zinc/07/26/37/1072072637.db2.gz YIIZTDIXPLTEQB-VXGBXAGGSA-N -1 3 433.408 0.925 20 30 ICEDHM C[C@@H](CC(=O)NCCS(=O)(=O)CC(F)(F)F)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001583882604 1072076420 /nfs/dbraw/zinc/07/64/20/1072076420.db2.gz FYQCTYGGOUZMCY-JTQLQIEISA-N -1 3 441.453 0.597 20 30 ICEDHM C[C@H](CC(=O)NCCS(=O)(=O)CC(F)(F)F)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001583882605 1072076349 /nfs/dbraw/zinc/07/63/49/1072076349.db2.gz FYQCTYGGOUZMCY-SNVBAGLBSA-N -1 3 441.453 0.597 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NCc1ccc(OCC(F)(F)F)nn1 ZINC001584186833 1072089867 /nfs/dbraw/zinc/08/98/67/1072089867.db2.gz ZBJUEMYWPLFNKX-UHFFFAOYSA-N -1 3 429.380 0.773 20 30 ICEDHM CC(C)(C)NS(=O)(=O)C1(CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCC1 ZINC001584311272 1072093966 /nfs/dbraw/zinc/09/39/66/1072093966.db2.gz KDUALHYODWWMRI-UHFFFAOYSA-N -1 3 442.563 0.482 20 30 ICEDHM CC(C)(C)OC(=O)N1CCO[C@H](CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC001584458940 1072097258 /nfs/dbraw/zinc/09/72/58/1072097258.db2.gz DRFLQDPQEIPWDZ-CYBMUJFWSA-N -1 3 438.506 0.477 20 30 ICEDHM CC(C)(C)OC(=O)N1CCO[C@@H](CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1 ZINC001584458941 1072097141 /nfs/dbraw/zinc/09/71/41/1072097141.db2.gz DRFLQDPQEIPWDZ-ZDUSSCGKSA-N -1 3 438.506 0.477 20 30 ICEDHM CS(=O)(=O)[C@@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C[C@H]1C(F)(F)F ZINC001584469829 1072098474 /nfs/dbraw/zinc/09/84/74/1072098474.db2.gz BYYUCTVEBIBUGM-ZYHUDNBSSA-N -1 3 439.437 0.159 20 30 ICEDHM COC(=O)[C@@H]1CN(C(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)C[C@@H](C)O1 ZINC001584536647 1072101218 /nfs/dbraw/zinc/10/12/18/1072101218.db2.gz GTSHYEJYOKYELI-BMFZPTHFSA-N -1 3 437.518 0.929 20 30 ICEDHM COC(=O)[C@@H]1CN(C(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)C[C@@H](C)O1 ZINC001584536648 1072101587 /nfs/dbraw/zinc/10/15/87/1072101587.db2.gz GTSHYEJYOKYELI-KBMXLJTQSA-N -1 3 437.518 0.929 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H]3[C@@H](C2)[C@H](OC)CS3(=O)=O)ccc1F ZINC001584814431 1072114931 /nfs/dbraw/zinc/11/49/31/1072114931.db2.gz BKUIUJLXVYEQOS-BJJXKVORSA-N -1 3 432.495 0.174 20 30 ICEDHM N#Cc1cn(CCNC(=O)CCN2CCN(c3cccc(Cl)c3)CC2)c(=O)[n-]c1=O ZINC001585295719 1072145289 /nfs/dbraw/zinc/14/52/89/1072145289.db2.gz JVTYDEFVNOTVHM-UHFFFAOYSA-N -1 3 430.896 0.802 20 30 ICEDHM CCOc1ccc(N2CCN(C(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)CC2)nn1 ZINC001585401727 1072150760 /nfs/dbraw/zinc/15/07/60/1072150760.db2.gz UBWQCDMZXUGDRJ-UHFFFAOYSA-N -1 3 430.490 0.263 20 30 ICEDHM C[C@H](CC(=O)N1CCO[C@@H](CN2CCOCC2)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001586249632 1072197867 /nfs/dbraw/zinc/19/78/67/1072197867.db2.gz ZXTILGNOGWSJBR-CVEARBPZSA-N -1 3 436.534 0.063 20 30 ICEDHM C[C@H](CC(=O)N1CCO[C@H](CN2CCOCC2)C1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001586249633 1072198025 /nfs/dbraw/zinc/19/80/25/1072198025.db2.gz ZXTILGNOGWSJBR-HZPDHXFCSA-N -1 3 436.534 0.063 20 30 ICEDHM Cn1cc(I)c(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)n1 ZINC001586483159 1072208026 /nfs/dbraw/zinc/20/80/26/1072208026.db2.gz YROHCIZDOHGUIK-UHFFFAOYSA-N -1 3 445.242 0.702 20 30 ICEDHM CC(C)(C)OC(=O)NCCCOCCNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001586830708 1072235013 /nfs/dbraw/zinc/23/50/13/1072235013.db2.gz GOMYIOSMZAARES-UHFFFAOYSA-N -1 3 440.522 0.773 20 30 ICEDHM CC(=O)N1CCc2c(C#N)c([N-]C(=O)c3cc4n(n3)CCN(C)S4(=O)=O)sc2C1 ZINC001586961981 1072241620 /nfs/dbraw/zinc/24/16/20/1072241620.db2.gz IZIIGRXHKDDNKP-UHFFFAOYSA-N -1 3 434.503 0.607 20 30 ICEDHM C[C@H](CC(=O)N1CC[C@H]2CC[C@@H](C1)S2(=O)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001587121966 1072252091 /nfs/dbraw/zinc/25/20/91/1072252091.db2.gz BNQCXGFTFJSCMO-MCIONIFRSA-N -1 3 425.532 0.682 20 30 ICEDHM C[C@@H](CC(=O)N1CC[C@H]2CC[C@@H](C1)S2(=O)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001587121967 1072252149 /nfs/dbraw/zinc/25/21/49/1072252149.db2.gz BNQCXGFTFJSCMO-MJBXVCDLSA-N -1 3 425.532 0.682 20 30 ICEDHM CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCS(=O)(=O)[C@@H](C)C1 ZINC001587412932 1072266226 /nfs/dbraw/zinc/26/62/26/1072266226.db2.gz VTAFLVHDOSRXAQ-DZGCQCFKSA-N -1 3 427.548 0.785 20 30 ICEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(O)(c2cnnn2C)C1 ZINC001588318126 1072331841 /nfs/dbraw/zinc/33/18/41/1072331841.db2.gz VSBQJGCOTVNVQO-AWEZNQCLSA-N -1 3 432.506 0.142 20 30 ICEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CC(O)(c2cnnn2C)C1 ZINC001588318127 1072331992 /nfs/dbraw/zinc/33/19/92/1072331992.db2.gz VSBQJGCOTVNVQO-CQSZACIVSA-N -1 3 432.506 0.142 20 30 ICEDHM C[C@H](CC(=O)NC[C@H](O)C(=O)OCc1ccccc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001588481778 1072333273 /nfs/dbraw/zinc/33/32/73/1072333273.db2.gz MVQHAUJFLNVTRJ-PBHICJAKSA-N -1 3 445.497 0.724 20 30 ICEDHM C[C@@H](CC(=O)NC[C@H](O)C(=O)OCc1ccccc1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001588481784 1072333373 /nfs/dbraw/zinc/33/33/73/1072333373.db2.gz MVQHAUJFLNVTRJ-YOEHRIQHSA-N -1 3 445.497 0.724 20 30 ICEDHM C[C@@H](CC(=O)N1CCC(O)(c2ccnn2C)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001594063948 1072367092 /nfs/dbraw/zinc/36/70/92/1072367092.db2.gz OBDXMLYBYPPNRE-AWEZNQCLSA-N -1 3 431.518 0.747 20 30 ICEDHM C[C@H](CC(=O)N1CCC(O)(c2ccnn2C)CC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001594063951 1072367081 /nfs/dbraw/zinc/36/70/81/1072367081.db2.gz OBDXMLYBYPPNRE-CQSZACIVSA-N -1 3 431.518 0.747 20 30 ICEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)N1CCS(=O)(=O)CC1 ZINC001596057774 1072446237 /nfs/dbraw/zinc/44/62/37/1072446237.db2.gz FGZICJAOTUSDCU-HNNXBMFYSA-N -1 3 442.563 0.388 20 30 ICEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N(C)N1CCS(=O)(=O)CC1 ZINC001596057775 1072446167 /nfs/dbraw/zinc/44/61/67/1072446167.db2.gz FGZICJAOTUSDCU-OAHLLOKOSA-N -1 3 442.563 0.388 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NC[C@H]1CN(Cc2ccncc2)CCO1 ZINC001596066004 1072447403 /nfs/dbraw/zinc/44/74/03/1072447403.db2.gz QZAMQUGZNBOQLC-INIZCTEOSA-N -1 3 429.502 0.137 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NC[C@@H]1CN(Cc2ccncc2)CCO1 ZINC001596066005 1072447338 /nfs/dbraw/zinc/44/73/38/1072447338.db2.gz QZAMQUGZNBOQLC-MRXNPFEDSA-N -1 3 429.502 0.137 20 30 ICEDHM Cc1cc(=O)[n-]c(N2CCN(C(=O)C[C@H](C)N=C3NS(=O)(=O)c4ccccc43)CC2)n1 ZINC001596360918 1072481377 /nfs/dbraw/zinc/48/13/77/1072481377.db2.gz YXXCWVYFAIOTEA-AWEZNQCLSA-N -1 3 444.517 0.657 20 30 ICEDHM Cc1cc(=O)[n-]c(N2CCN(C(=O)C[C@@H](C)N=C3NS(=O)(=O)c4ccccc43)CC2)n1 ZINC001596360919 1072481446 /nfs/dbraw/zinc/48/14/46/1072481446.db2.gz YXXCWVYFAIOTEA-CQSZACIVSA-N -1 3 444.517 0.657 20 30 ICEDHM CNC(=O)CN1CCCN(C(=O)[C@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC001596929821 1072529410 /nfs/dbraw/zinc/52/94/10/1072529410.db2.gz FNBSYJFUXQIPDS-KRWDZBQOSA-N -1 3 449.577 0.420 20 30 ICEDHM CNC(=O)CN1CCCN(C(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1 ZINC001596929822 1072529285 /nfs/dbraw/zinc/52/92/85/1072529285.db2.gz FNBSYJFUXQIPDS-QGZVFWFLSA-N -1 3 449.577 0.420 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)Nc1ccc(C(=O)N2CCOCC2)cn1 ZINC001597722191 1072573344 /nfs/dbraw/zinc/57/33/44/1072573344.db2.gz YDCKNMZEDRMZDZ-UHFFFAOYSA-N -1 3 429.458 0.231 20 30 ICEDHM Cn1cnc(CCNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c1Br ZINC001598012102 1072595382 /nfs/dbraw/zinc/59/53/82/1072595382.db2.gz UFNKMVSSWZXXFC-UHFFFAOYSA-N -1 3 426.296 0.580 20 30 ICEDHM N#Cc1cn(CCC(=O)N2CCCN(Cc3ccccc3)CCOCC2)c(=O)[n-]c1=O ZINC001598070697 1072598931 /nfs/dbraw/zinc/59/89/31/1072598931.db2.gz VRGVDNLPDDWCGC-UHFFFAOYSA-N -1 3 425.489 0.962 20 30 ICEDHM C[C@H](CC(=O)NCCS(=O)(=O)N1CCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001598081739 1072600156 /nfs/dbraw/zinc/60/01/56/1072600156.db2.gz WZVNWWPOEWATFB-CYBMUJFWSA-N -1 3 428.536 0.046 20 30 ICEDHM C[C@@H](CC(=O)NCCS(=O)(=O)N1CCCC1)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001598081740 1072599910 /nfs/dbraw/zinc/59/99/10/1072599910.db2.gz WZVNWWPOEWATFB-ZDUSSCGKSA-N -1 3 428.536 0.046 20 30 ICEDHM C[C@@](CO)(Cn1cnc2ccccc21)NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001607262894 1072670157 /nfs/dbraw/zinc/67/01/57/1072670157.db2.gz WEOFPAMIPLEDMR-FQEVSTJZSA-N -1 3 427.486 0.642 20 30 ICEDHM C[C@](CO)(Cn1cnc2ccccc21)NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001607262895 1072670129 /nfs/dbraw/zinc/67/01/29/1072670129.db2.gz WEOFPAMIPLEDMR-HXUWFJFHSA-N -1 3 427.486 0.642 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)OC)[C@H](C(=O)OC)C2)ccc1F ZINC001607280089 1072670570 /nfs/dbraw/zinc/67/05/70/1072670570.db2.gz UXNNLPHNBGKQAL-BETUJISGSA-N -1 3 428.438 0.324 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)OC)[C@H](C(=O)OC)C2)ccc1F ZINC001607280093 1072670635 /nfs/dbraw/zinc/67/06/35/1072670635.db2.gz UXNNLPHNBGKQAL-CHWSQXEVSA-N -1 3 428.438 0.324 20 30 ICEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)OC)[C@@H](C(=O)OC)C2)ccc1F ZINC001607280094 1072670606 /nfs/dbraw/zinc/67/06/06/1072670606.db2.gz UXNNLPHNBGKQAL-STQMWFEESA-N -1 3 428.438 0.324 20 30 ICEDHM CC(C)(C)OC(=O)N1CC2(C1)OCCN2C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001607742202 1072683432 /nfs/dbraw/zinc/68/34/32/1072683432.db2.gz ISCIATZICPYKOT-UHFFFAOYSA-N -1 3 436.490 0.531 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NCC1(n2cc(Br)cn2)CC1 ZINC001611364974 1072774059 /nfs/dbraw/zinc/77/40/59/1072774059.db2.gz DSIJWTPRKOJMGH-UHFFFAOYSA-N -1 3 438.307 0.990 20 30 ICEDHM C#CCNC(=O)CN1CCCN(C(=O)c2c[n-]c3cc(OC)cc(OC)c3c2=O)CC1 ZINC001615208932 1073079962 /nfs/dbraw/zinc/07/99/62/1073079962.db2.gz JQQWJAWQSIVXLV-UHFFFAOYSA-N -1 3 426.473 0.443 20 30 ICEDHM CN(c1cccc(CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)c1)S(C)(=O)=O ZINC001616972965 1073245580 /nfs/dbraw/zinc/24/55/80/1073245580.db2.gz KEYRLADRFNBGFH-UHFFFAOYSA-N -1 3 436.515 0.437 20 30 ICEDHM O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NCc1cccc(NS(=O)(=O)C2CC2)c1 ZINC001617003371 1073247095 /nfs/dbraw/zinc/24/70/95/1073247095.db2.gz GJIMUNOCTRFUHH-UHFFFAOYSA-N -1 3 448.526 0.946 20 30 ICEDHM CS(=O)(=O)CCOc1ccc(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC001617362651 1073285807 /nfs/dbraw/zinc/28/58/07/1073285807.db2.gz AHGMQORVIOIEAM-UHFFFAOYSA-N -1 3 437.499 0.787 20 30 ICEDHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)ccc1F ZINC001617488360 1073308959 /nfs/dbraw/zinc/30/89/59/1073308959.db2.gz XKQHXMROCQFTJY-UGSOOPFHSA-N -1 3 443.522 0.913 20 30 ICEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC(=O)Nc1ccn(C)n1 ZINC001618439192 1073389053 /nfs/dbraw/zinc/38/90/53/1073389053.db2.gz HQCIOVZALRKSKT-AWEZNQCLSA-N -1 3 432.506 0.772 20 30 ICEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)NCC(=O)Nc1ccn(C)n1 ZINC001618439193 1073389131 /nfs/dbraw/zinc/38/91/31/1073389131.db2.gz HQCIOVZALRKSKT-CQSZACIVSA-N -1 3 432.506 0.772 20 30 ICEDHM