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)c1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)cc1C#N ZINC000585776028 842294475 /nfs/dbraw/zinc/29/44/75/842294475.db2.gz IVDIYGHVOSWDQL-UHFFFAOYSA-N -2 0 382.438 3.555 20 30 GHEDRL CC(C)c1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000479518089 847697465 /nfs/dbraw/zinc/69/74/65/847697465.db2.gz PVDHKFOZUNUDIA-UHFFFAOYSA-N -2 0 378.837 3.834 20 30 GHEDRL Cc1cc(C#N)cc(C)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC001192429790 870359502 /nfs/dbraw/zinc/35/95/02/870359502.db2.gz SEDSUQUQLPVHBE-UHFFFAOYSA-N -2 0 399.255 3.981 20 30 GHEDRL CC(C)c1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1O[C@H](C)C#N ZINC000779844724 909045742 /nfs/dbraw/zinc/04/57/42/909045742.db2.gz KXWGRVHDCXSYAE-CYBMUJFWSA-N -2 0 388.445 3.600 20 30 GHEDRL C[Si](C)(C)C#Cc1cccc(NC(=O)c2ccccc2OP(=O)([O-])[O-])c1 ZINC001189889249 916991984 /nfs/dbraw/zinc/99/19/84/916991984.db2.gz QNOHWJFZMQTBQY-UHFFFAOYSA-N -2 0 389.420 3.639 20 30 GHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2csc(-c3ccc4c(c3)OCO4)n2)c1 ZINC000757474547 929714702 /nfs/dbraw/zinc/71/47/02/929714702.db2.gz UXEXQVKQMQIKIE-HWKANZROSA-N -2 0 395.392 3.839 20 30 GHEDRL CC#CC[C@H](CC)Oc1cc([O-])cc2oc(-c3cc(O)c(O)c(O)c3)cc(=O)c12 ZINC001229446751 1033485752 /nfs/dbraw/zinc/48/57/52/1033485752.db2.gz KVPYKSWKIZVJKZ-AWEZNQCLSA-N -2 0 396.395 3.853 20 30 GHEDRL CC(C)(C)COS(=O)(=O)c1ccc(-c2c(C(=O)[O-])cccc2C(=O)[O-])cc1 ZINC001242182503 1035855303 /nfs/dbraw/zinc/85/53/03/1035855303.db2.gz GIJZQESZWCVCKD-UHFFFAOYSA-N -2 0 392.429 3.501 20 30 GHEDRL Cc1cc(C)c(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000548201972 842146893 /nfs/dbraw/zinc/14/68/93/842146893.db2.gz CARHDAJRWBELMD-UHFFFAOYSA-N -2 0 398.362 3.693 20 30 GHEDRL C=C(C)CCc1noc(-c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])n1 ZINC000436684927 852193818 /nfs/dbraw/zinc/19/38/18/852193818.db2.gz JFAWCARGIRXXBF-UHFFFAOYSA-N -2 0 391.474 3.813 20 30 GHEDRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)cc1C#N ZINC001192429788 870358055 /nfs/dbraw/zinc/35/80/55/870358055.db2.gz SBUOVBMZRQYMTR-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1c(Cl)c(F)[n-]c(=O)c1Cl ZINC001196647726 873285140 /nfs/dbraw/zinc/28/51/40/873285140.db2.gz KNFUACJUGRQKDJ-UHFFFAOYSA-N -2 0 396.614 3.559 20 30 GHEDRL O=C1/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)CC/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000206385888 913119966 /nfs/dbraw/zinc/11/99/66/913119966.db2.gz HGVHBKXQJSURTD-PVRNWPCDSA-N -2 0 382.328 3.744 20 30 GHEDRL N#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)cc1Cl ZINC001259212002 960658076 /nfs/dbraw/zinc/65/80/76/960658076.db2.gz AUOJUFXQQUEEDH-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL CCn1c(=O)c2ccc(C([O-])=C(C#N)c3nc(C4CC4)cs3)cc2[n-]c1=S ZINC000842938304 1029701009 /nfs/dbraw/zinc/70/10/09/1029701009.db2.gz LIVGRRCDATUSNR-CYBMUJFWSA-N -2 0 396.497 3.529 20 30 GHEDRL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000737030048 601117767 /nfs/dbraw/zinc/11/77/67/601117767.db2.gz OVPKUIGCUURAOB-UHFFFAOYSA-N -2 0 393.852 3.533 20 30 GHEDRL O=C([O-])c1csc(/C=C2/CSC/C(=C\c3cc(C(=O)[O-])cs3)C2=O)c1 ZINC000765827574 855364253 /nfs/dbraw/zinc/36/42/53/855364253.db2.gz WRHUVNKWVLKSCP-NTXSPULPSA-N -2 0 392.479 3.989 20 30 GHEDRL N#Cc1ccc(C(=O)[O-])nc1/C=C/c1ccc(OCc2occc2C(=O)[O-])cc1 ZINC000521719848 858271210 /nfs/dbraw/zinc/27/12/10/858271210.db2.gz KXTASDMWCWZZHJ-XVNBXDOJSA-N -2 0 390.351 3.692 20 30 GHEDRL Cc1cc(C)c(C(=O)[O-])cc1/C=C(/C(=O)C(=O)[O-])c1ccc2ccccc2n1 ZINC000794932477 888938244 /nfs/dbraw/zinc/93/82/44/888938244.db2.gz WKJPEMOMZGJZPJ-GZTJUZNOSA-N -2 0 375.380 3.744 20 30 GHEDRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1c(Cl)cc(Cl)cc1C#N ZINC001185905955 914167328 /nfs/dbraw/zinc/16/73/28/914167328.db2.gz HAGLCSKRVIRGQK-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL Cc1cc(C#N)c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1Cl ZINC001188324019 915887620 /nfs/dbraw/zinc/88/76/20/915887620.db2.gz ZMHLVHKMCGPUGR-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL COc1ccc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2[O-])cc1OCCCC#N ZINC000757472491 929713706 /nfs/dbraw/zinc/71/37/06/929713706.db2.gz JEEFTSFNAKGXSE-QPJJXVBHSA-N -2 0 381.384 3.678 20 30 GHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2ccccc2OCc2cccnc2)c1 ZINC000757473017 929713987 /nfs/dbraw/zinc/71/39/87/929713987.db2.gz MGPIHDXXDUCPEJ-CLFYSBASSA-N -2 0 375.380 3.961 20 30 GHEDRL C=CCOc1ccc(-c2noc(-c3ccccc3OP(=O)([O-])[O-])n2)c(F)c1 ZINC001216745848 1029915681 /nfs/dbraw/zinc/91/56/81/1029915681.db2.gz HQWVLIUXOXBARA-UHFFFAOYSA-N -2 0 392.279 3.579 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])s1 ZINC000736544731 599974243 /nfs/dbraw/zinc/97/42/43/599974243.db2.gz KHKAILIAVYSAMP-JTQLQIEISA-N -2 0 382.488 3.641 20 30 GHEDRL Cc1c(C#N)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000178997809 604398599 /nfs/dbraw/zinc/39/85/99/604398599.db2.gz LQYCKRNCSGJQMM-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2cc(C)cc(C(=O)[O-])c2F)c1 ZINC000512785309 845528515 /nfs/dbraw/zinc/52/85/15/845528515.db2.gz GTAYLCIJWHQRDT-UHFFFAOYSA-N -2 0 379.409 3.588 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000438752767 852820332 /nfs/dbraw/zinc/82/03/32/852820332.db2.gz GOPLKRYQZJJUDO-NSHDSACASA-N -2 0 394.449 3.719 20 30 GHEDRL Cc1ccc([N-]S(=O)(=O)c2cccc(C)c2C#N)c(SCCC(=O)[O-])c1 ZINC000484482227 860045097 /nfs/dbraw/zinc/04/50/97/860045097.db2.gz YCZNIIVRZYNBHU-UHFFFAOYSA-N -2 0 390.486 3.543 20 30 GHEDRL Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)ccc1C#N ZINC001192430140 870357965 /nfs/dbraw/zinc/35/79/65/870357965.db2.gz GIMQANSVPBPENX-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL Cc1csc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c1C#N ZINC001192394766 870368890 /nfs/dbraw/zinc/36/88/90/870368890.db2.gz XBSBPODVLHHNQU-UHFFFAOYSA-N -2 0 391.257 3.734 20 30 GHEDRL Cc1cc(C)c([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)cc1C#N ZINC001192439911 870400309 /nfs/dbraw/zinc/40/03/09/870400309.db2.gz UYZPMHDAMKGMTI-UHFFFAOYSA-N -2 0 399.255 3.981 20 30 GHEDRL CC(CCc1ccc(OCC(=O)[O-])cc1)N=Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000814689161 893097097 /nfs/dbraw/zinc/09/70/97/893097097.db2.gz VXTRJKSIQZISTJ-UHFFFAOYSA-N -2 0 390.823 3.922 20 30 GHEDRL N#Cc1c(F)cc(Br)cc1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176244616 908003187 /nfs/dbraw/zinc/00/31/87/908003187.db2.gz MCAABXBVYDGLAU-UHFFFAOYSA-N -2 0 379.141 3.600 20 30 GHEDRL CC(C)c1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1O[C@@H](C)C#N ZINC000779844727 909046216 /nfs/dbraw/zinc/04/62/16/909046216.db2.gz KXWGRVHDCXSYAE-ZDUSSCGKSA-N -2 0 388.445 3.600 20 30 GHEDRL N#Cc1cccc2c([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cccc12 ZINC001187581605 915375130 /nfs/dbraw/zinc/37/51/30/915375130.db2.gz KLDRNIXORGLERO-UHFFFAOYSA-N -2 0 386.816 3.864 20 30 GHEDRL Cc1c(Cl)c(C#N)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC001187582081 915377054 /nfs/dbraw/zinc/37/70/54/915377054.db2.gz OKLTVIYHSDPFHM-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL N#CCc1ccccc1S(=O)(=O)[N-]c1cc(-c2ccccc2)sc1C(=O)[O-] ZINC000475785867 1014589460 /nfs/dbraw/zinc/58/94/60/1014589460.db2.gz GYODQNYOYAQCLN-UHFFFAOYSA-N -2 0 398.465 3.980 20 30 GHEDRL CCCCCCCCC(=O)[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(Cl)c1 ZINC001595705357 982284530 /nfs/dbraw/zinc/28/45/30/982284530.db2.gz XWDVEORVSNASEU-UHFFFAOYSA-N -2 0 375.874 3.594 20 30 GHEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1 ZINC000739076546 600893816 /nfs/dbraw/zinc/89/38/16/600893816.db2.gz YPCOJSWFMAHJCU-UHFFFAOYSA-N -2 0 396.877 3.845 20 30 GHEDRL Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc(F)c(NC(=O)[O-])c1 ZINC000740031870 602566150 /nfs/dbraw/zinc/56/61/50/602566150.db2.gz BNOSNDOWCBWWII-CYBMUJFWSA-N -2 0 379.347 3.911 20 30 GHEDRL N#Cc1cc([N-]S(=O)(=O)c2ccc(-c3cccc(C(=O)[O-])c3)cc2)cs1 ZINC001196076116 872865853 /nfs/dbraw/zinc/86/58/53/872865853.db2.gz JWYHBYGIFFNXOV-UHFFFAOYSA-N -2 0 384.438 3.786 20 30 GHEDRL C=C[C@@H](CCCC)Oc1c([O-])cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43 ZINC001227579995 1032470044 /nfs/dbraw/zinc/47/00/44/1032470044.db2.gz DGTPLPIVFFXATB-VIFPVBQESA-N -2 0 398.367 3.731 20 30 GHEDRL CC(C)(C#N)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)cc1 ZINC001259219639 1045017367 /nfs/dbraw/zinc/01/73/67/1045017367.db2.gz DGAKYAMPQDIEEK-UHFFFAOYSA-N -2 0 396.827 3.779 20 30 GHEDRL COc1ccc(-c2nc(SCc3ccc(C(=O)[O-])cc3)[n-]c(=O)c2C#N)cc1 ZINC000818570646 597299754 /nfs/dbraw/zinc/29/97/54/597299754.db2.gz CPPJVSOUNFIUMT-UHFFFAOYSA-N -2 0 393.424 3.720 20 30 GHEDRL CN1C/C(=C\c2cc(F)c([O-])c(F)c2)C(=O)/C(=C/c2cc(F)c([O-])c(F)c2)C1 ZINC000255838456 835920232 /nfs/dbraw/zinc/92/02/32/835920232.db2.gz AWLHMBPYEVFMDI-TUOIWHRTSA-N -2 0 393.336 3.636 20 30 GHEDRL CC(C)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)c(C#N)c1 ZINC001194011012 871431888 /nfs/dbraw/zinc/43/18/88/871431888.db2.gz RUWJHXKKEDTQSQ-UHFFFAOYSA-N -2 0 396.827 3.973 20 30 GHEDRL Cc1ccc(C(=O)/C=C\c2ccc(OCC(=O)[O-])c(Br)c2)c([O-])c1 ZINC000757475068 929713528 /nfs/dbraw/zinc/71/35/28/929713528.db2.gz GOJRFXQSQMTRKL-UTCJRWHESA-N -2 0 391.217 3.823 20 30 GHEDRL C=CCC(CC=C)Oc1c([O-])cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43 ZINC001227579603 1032470051 /nfs/dbraw/zinc/47/00/51/1032470051.db2.gz PLEAYFSOTPKWEV-UHFFFAOYSA-N -2 0 396.351 3.507 20 30 GHEDRL N#Cc1c(F)ccc(F)c1[N-]S(=O)(=O)c1cc(Cl)c([O-])c(Cl)c1 ZINC001260878895 1045736065 /nfs/dbraw/zinc/73/60/65/1045736065.db2.gz YMNLSGRCZOYWNQ-UHFFFAOYSA-N -2 0 379.171 3.650 20 30 GHEDRL CCc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1SCCC#N ZINC000609379892 883123540 /nfs/dbraw/zinc/12/35/40/883123540.db2.gz RUOROHPQSFOVNL-UHFFFAOYSA-N -2 0 390.486 3.754 20 30 GHEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000736201195 599838511 /nfs/dbraw/zinc/83/85/11/599838511.db2.gz GZXRNRUERBPDKG-NSHDSACASA-N -2 0 394.449 3.576 20 30 GHEDRL O=C([O-])c1ccsc1N1CC[C@@H](/N=C/c2cc(Cl)cc(Cl)c2[O-])C1=O ZINC000833335952 601177833 /nfs/dbraw/zinc/17/78/33/601177833.db2.gz HFNGXXJNFFVMEY-WOVPGWDMSA-N -2 0 399.255 3.683 20 30 GHEDRL Cc1oc(S(=O)(=O)[N-]c2ccc(Oc3cccc(C#N)c3)cc2)cc1C(=O)[O-] ZINC000833030095 601234310 /nfs/dbraw/zinc/23/43/10/601234310.db2.gz RLMJYRGNFOQABR-UHFFFAOYSA-N -2 0 398.396 3.751 20 30 GHEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1 ZINC000485269775 856298618 /nfs/dbraw/zinc/29/86/18/856298618.db2.gz DLFQSIOVZPZLTL-NSHDSACASA-N -2 0 394.449 3.576 20 30 GHEDRL CN1C/C(=C\c2cc(F)c([O-])c(F)c2)C(=O)/C(=C\c2cc(F)c([O-])c(F)c2)C1 ZINC000175314887 883601044 /nfs/dbraw/zinc/60/10/44/883601044.db2.gz AWLHMBPYEVFMDI-YRZGEUJTSA-N -2 0 393.336 3.636 20 30 GHEDRL N#Cc1cnn(-c2ccc(Cl)cc2)c1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176239542 908000204 /nfs/dbraw/zinc/00/02/04/908000204.db2.gz QAAQIGXFANRYFH-UHFFFAOYSA-N -2 0 382.763 3.537 20 30 GHEDRL O=C([O-])COc1ccc(/C=C/C(=O)c2cc(Br)cc(F)c2[O-])cc1 ZINC000783711680 931626674 /nfs/dbraw/zinc/62/66/74/931626674.db2.gz BJJLLZCNYKIJIG-ZZXKWVIFSA-N -2 0 395.180 3.653 20 30 GHEDRL CCn1c(=O)c2ccc(C([O-])=C(C#N)c3nc(C(C)C)cs3)cc2[n-]c1=S ZINC000177776166 837187407 /nfs/dbraw/zinc/18/74/07/837187407.db2.gz JCPJMQANPBCAEV-ZDUSSCGKSA-N -2 0 398.513 3.775 20 30 GHEDRL COc1ccc(C#N)c(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2[S-])c1 ZINC001193679840 871232271 /nfs/dbraw/zinc/23/22/71/871232271.db2.gz OYIPOSUVNNKOKQ-UHFFFAOYSA-N -2 0 388.392 3.675 20 30 GHEDRL N#Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001259219583 960679264 /nfs/dbraw/zinc/67/92/64/960679264.db2.gz AXRLFDULUHUKMU-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL COc1cc(/C=C/C(=O)c2ccc(Cl)cc2C(=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC001599399090 997182049 /nfs/dbraw/zinc/18/20/49/997182049.db2.gz DJZIHEWVDBVNDN-GORDUTHDSA-N -2 0 377.736 3.557 20 30 GHEDRL COc1ccc(-c2nc(SCc3ccccc3C(=O)[O-])[n-]c(=O)c2C#N)cc1 ZINC001599470506 998441947 /nfs/dbraw/zinc/44/19/47/998441947.db2.gz FHYWRNLFZXRZKJ-UHFFFAOYSA-N -2 0 393.424 3.720 20 30 GHEDRL Cc1cccc(S(=O)(=O)[N-]c2ccccc2S[C@@H](C)CC#N)c1C(=O)[O-] ZINC000738743338 599975054 /nfs/dbraw/zinc/97/50/54/599975054.db2.gz DBWDFRSMVWGCAG-ZDUSSCGKSA-N -2 0 390.486 3.888 20 30 GHEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1 ZINC000727360803 600099010 /nfs/dbraw/zinc/09/90/10/600099010.db2.gz CQYQLKKLKHCCTI-UHFFFAOYSA-N -2 0 381.837 3.794 20 30 GHEDRL COc1ccc([C@@H](CC(=O)[O-])/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000737949263 600494790 /nfs/dbraw/zinc/49/47/90/600494790.db2.gz LCFFOXNZKBKAPG-MRGVZLDZSA-N -2 0 378.768 3.597 20 30 GHEDRL N#CC(=C([O-])c1ccc(CNC(=O)[O-])o1)c1nc2cc(Cl)ccc2s1 ZINC000831064724 604225003 /nfs/dbraw/zinc/22/50/03/604225003.db2.gz LUVUJAQIXZOMMP-JTQLQIEISA-N -2 0 375.793 3.800 20 30 GHEDRL O=C([O-])Cc1ccc(S(=O)(=O)[N-]c2ccccc2C#Cc2ccccc2)cc1 ZINC000481971357 862562596 /nfs/dbraw/zinc/56/25/96/862562596.db2.gz JRFDQXDWYKWSBD-UHFFFAOYSA-N -2 0 391.448 3.514 20 30 GHEDRL C#Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)ccc1F ZINC001192429667 870358980 /nfs/dbraw/zinc/35/89/80/870358980.db2.gz NHIVTZLEZWPRFM-UHFFFAOYSA-N -2 0 388.203 3.613 20 30 GHEDRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c(C#N)c1 ZINC001192429767 870359207 /nfs/dbraw/zinc/35/92/07/870359207.db2.gz QGHOIEKDPOZUEI-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL Cc1cc(C)c(C(=O)[O-])cc1/C=C(\C(=O)C(=O)[O-])c1ccc2ccccc2n1 ZINC000794932476 888937895 /nfs/dbraw/zinc/93/78/95/888937895.db2.gz WKJPEMOMZGJZPJ-BOPFTXTBSA-N -2 0 375.380 3.744 20 30 GHEDRL CCc1oc(C)c([O-])c1Oc1c([O-])ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC001233813790 1039636661 /nfs/dbraw/zinc/63/66/61/1039636661.db2.gz LJNMITDQSPCLHY-LLVKDONJSA-N -2 0 394.379 3.859 20 30 GHEDRL N#Cc1cc([N-]S(=O)(=O)Cc2ccc(Cl)cc2Cl)c([O-])cc1F ZINC001261082742 1045897571 /nfs/dbraw/zinc/89/75/71/1045897571.db2.gz QSGBLAURNSAISK-UHFFFAOYSA-N -2 0 375.208 3.652 20 30 GHEDRL Cc1cccc(S(=O)(=O)[N-]c2ccccc2SC[C@@H](C)C#N)c1C(=O)[O-] ZINC000738746161 599839456 /nfs/dbraw/zinc/83/94/56/599839456.db2.gz VCQGLBSJTDAZCG-LBPRGKRZSA-N -2 0 390.486 3.746 20 30 GHEDRL COc1cc(/C=C\C(=O)c2ccc([O-])c(Cl)c2)ccc1OCCC(=O)[O-] ZINC000768752764 873555897 /nfs/dbraw/zinc/55/58/97/873555897.db2.gz OYKHINNKHNYMBJ-DJWKRKHSSA-N -2 0 376.792 3.804 20 30 GHEDRL Cc1c(Cl)cc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000476275189 884336088 /nfs/dbraw/zinc/33/60/88/884336088.db2.gz GSMCRQYBZQTIRC-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL COc1cc(/C=C/C(=O)c2cc(Cl)ccc2[O-])ccc1OCCC(=O)[O-] ZINC000763372751 889009992 /nfs/dbraw/zinc/00/99/92/889009992.db2.gz FRFKQAGQVOREAA-GORDUTHDSA-N -2 0 376.792 3.804 20 30 GHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccc(OCc3ccncc3)cc2)c1 ZINC000757472989 929713762 /nfs/dbraw/zinc/71/37/62/929713762.db2.gz LXVUDJSNRKOKJA-XVNBXDOJSA-N -2 0 375.380 3.961 20 30 GHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2ccccc2OCc2ccccn2)c1 ZINC000757475064 929713888 /nfs/dbraw/zinc/71/38/88/929713888.db2.gz VWGQTLPUYMIQNJ-NTMALXAHSA-N -2 0 375.380 3.961 20 30 GHEDRL C=CC[C@H]1CCCC[C@H]1NS(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F ZINC001588771517 984140372 /nfs/dbraw/zinc/14/03/72/984140372.db2.gz WYBRDWGVZFHMQD-GXFFZTMASA-N -2 0 375.849 3.591 20 30 GHEDRL COc1cc(C(=O)[O-])ccc1NN=C(C)c1cnc2sc(C(=O)[O-])c(C)c2c1 ZINC001599375425 998477354 /nfs/dbraw/zinc/47/73/54/998477354.db2.gz WFXOJMUYMPECNY-UHFFFAOYSA-N -2 0 399.428 3.846 20 30 GHEDRL CC(CCc1ccc(O[C@H](C)C(=O)[O-])cc1)N=Nc1ccc(C(=O)[O-])cc1F ZINC000835007889 1021765917 /nfs/dbraw/zinc/76/59/17/1021765917.db2.gz BFCPSKLUVVQMNH-CYBMUJFWSA-N -2 0 388.395 3.796 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000736544253 599974281 /nfs/dbraw/zinc/97/42/81/599974281.db2.gz CJUPESQFOLCAKB-NSHDSACASA-N -2 0 394.449 3.719 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cc(F)ccc1C(=O)[O-] ZINC000736545078 599974349 /nfs/dbraw/zinc/97/43/49/599974349.db2.gz OQVUCMJRPVAAOU-LLVKDONJSA-N -2 0 394.449 3.719 20 30 GHEDRL COc1ccc(-c2nc(S[C@H](C(=O)[O-])c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000737914815 600379123 /nfs/dbraw/zinc/37/91/23/600379123.db2.gz XWPQSNQVMXMQEM-KRWDZBQOSA-N -2 0 393.424 3.647 20 30 GHEDRL Cc1c(C#N)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C(C)(C)C ZINC000446632765 870118595 /nfs/dbraw/zinc/11/85/95/870118595.db2.gz DCHPXLNMRFEARD-UHFFFAOYSA-N -2 0 378.475 3.725 20 30 GHEDRL N#Cc1cccc(F)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC001192427989 870355590 /nfs/dbraw/zinc/35/55/90/870355590.db2.gz ZGQGGWGCEQIOOG-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#Cc1ccccc1[N-]S(=O)(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 ZINC001196090942 872874291 /nfs/dbraw/zinc/87/42/91/872874291.db2.gz WSTFICKVWTYKFX-UHFFFAOYSA-N -2 0 378.409 3.724 20 30 GHEDRL N#Cc1c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)sc2c1CCCC2 ZINC001187540033 915338646 /nfs/dbraw/zinc/33/86/46/915338646.db2.gz HUVZMRYERFLMRN-UHFFFAOYSA-N -2 0 396.877 3.651 20 30 GHEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Oc2ccccc2C#N)cc1 ZINC000467756596 929378193 /nfs/dbraw/zinc/37/81/93/929378193.db2.gz AEDFMTVIMRLJNJ-UHFFFAOYSA-N -2 0 398.396 3.751 20 30 GHEDRL CC(C)c1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000502837428 846532313 /nfs/dbraw/zinc/53/23/13/846532313.db2.gz IJQWTGNVPFBIQW-UHFFFAOYSA-N -2 0 378.837 3.834 20 30 GHEDRL CCCCCCC[C@@]1(C)NC(=O)N([N-]C(=O)c2cc(F)cc(Cl)c2[O-])C1=O ZINC000768920994 873690733 /nfs/dbraw/zinc/69/07/33/873690733.db2.gz KHPZMDALWCXKGM-GOSISDBHSA-N -2 0 399.850 3.501 20 30 GHEDRL N#Cc1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C(=O)[O-])c3)cc2)cc1 ZINC001186133276 914322199 /nfs/dbraw/zinc/32/21/99/914322199.db2.gz AQHBVMZZIRYIFA-UHFFFAOYSA-N -2 0 396.399 3.863 20 30 GHEDRL Cc1cc(S(=O)(=O)[N-]c2ccccc2SC[C@@H](C)C#N)sc1C(=O)[O-] ZINC000264590959 903225263 /nfs/dbraw/zinc/22/52/63/903225263.db2.gz ZYYOBGSZWIYKGR-JTQLQIEISA-N -2 0 396.515 3.807 20 30 GHEDRL N#Cc1c(F)c(Br)ccc1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176244640 908003104 /nfs/dbraw/zinc/00/31/04/908003104.db2.gz NJKIGPYNMCSTTQ-UHFFFAOYSA-N -2 0 379.141 3.600 20 30 GHEDRL N#Cc1c2c(cnc1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1)CCN2Cc1ccccc1 ZINC001242160886 1035838363 /nfs/dbraw/zinc/83/83/63/1035838363.db2.gz PMXJYWSORVITBB-UHFFFAOYSA-N -2 0 399.406 3.579 20 30 GHEDRL O=C([O-])C(C([O-])=CSc1ccnc2ccccc21)c1nc2ccccc2[nH]1 ZINC000739500741 599750718 /nfs/dbraw/zinc/75/07/18/599750718.db2.gz XUHVIPGNUSDUEK-UHFFFAOYSA-N -2 0 377.425 3.730 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccccc1C(=O)[O-] ZINC000736545566 599974302 /nfs/dbraw/zinc/97/43/02/599974302.db2.gz SFJOAHMIELCDMX-LBPRGKRZSA-N -2 0 376.459 3.580 20 30 GHEDRL Cc1c(Cl)ccc(C(=O)[O-])c1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000614325689 843992000 /nfs/dbraw/zinc/99/20/00/843992000.db2.gz DKABUTMYHYUVEL-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL O=C1/C(=C\c2cc(F)c([O-])c(F)c2)COC/C1=C/c1cc(F)c([O-])c(F)c1 ZINC000156769445 854256318 /nfs/dbraw/zinc/25/63/18/854256318.db2.gz BNMYRCXZHMEFJL-XLOUZBLFSA-N -2 0 380.293 3.721 20 30 GHEDRL O=C([O-])c1cccc(/C=C2/CSC/C(=C/c3cccc(C(=O)[O-])c3)C2=O)c1 ZINC000765824040 855311194 /nfs/dbraw/zinc/31/11/94/855311194.db2.gz IXRQRGQYTFLDCX-XFQWXJFMSA-N -2 0 380.421 3.866 20 30 GHEDRL Cc1c(Cl)cc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000476279655 884339916 /nfs/dbraw/zinc/33/99/16/884339916.db2.gz UHGJPIONONTNLR-UHFFFAOYSA-N -2 0 392.864 3.949 20 30 GHEDRL O=C1/C(=C/c2cc([O-])ccc2[N+](=O)[O-])CC/C1=C\c1cc([O-])ccc1[N+](=O)[O-] ZINC000206385679 889048858 /nfs/dbraw/zinc/04/88/58/889048858.db2.gz PJVWFTBMXINFAO-MKICQXMISA-N -2 0 382.328 3.744 20 30 GHEDRL N#Cc1c(Cl)c(Cl)ccc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC001186189723 914349982 /nfs/dbraw/zinc/34/99/82/914349982.db2.gz GGSILLAOCXHJIB-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#Cc1cc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c(Br)cc1F ZINC001176245278 908004431 /nfs/dbraw/zinc/00/44/31/908004431.db2.gz WPFJLGORSDEKLN-UHFFFAOYSA-N -2 0 379.141 3.600 20 30 GHEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1Cl ZINC000489733392 599838550 /nfs/dbraw/zinc/83/85/50/599838550.db2.gz FHGGFMQFGDQSEQ-UHFFFAOYSA-N -2 0 396.877 3.845 20 30 GHEDRL Cc1oc(C)c(S(=O)(=O)[N-]c2ccccc2SC[C@@H](C)C#N)c1C(=O)[O-] ZINC000738968828 599839387 /nfs/dbraw/zinc/83/93/87/599839387.db2.gz CIZCLRLPCOSITF-JTQLQIEISA-N -2 0 394.474 3.647 20 30 GHEDRL Cc1cc(C)c(C(=O)[O-])c([N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)c1 ZINC000548530010 845377164 /nfs/dbraw/zinc/37/71/64/845377164.db2.gz PINBAHVSMDPEJP-UHFFFAOYSA-N -2 0 398.362 3.693 20 30 GHEDRL N#Cc1c(F)cccc1[N-]S(=O)(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 ZINC001196091311 872873588 /nfs/dbraw/zinc/87/35/88/872873588.db2.gz YIIOXPTWFUJHRX-UHFFFAOYSA-N -2 0 396.399 3.863 20 30 GHEDRL N#CC(=C([O-])c1csc(CNC(=O)[O-])n1)c1nc(-c2ccccc2)cs1 ZINC000740303153 602728098 /nfs/dbraw/zinc/72/80/98/602728098.db2.gz HEGQHFLSHXISTH-NSHDSACASA-N -2 0 384.442 3.524 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1 ZINC000485288823 605164370 /nfs/dbraw/zinc/16/43/70/605164370.db2.gz JKJBTIROBYVEKZ-NSHDSACASA-N -2 0 394.449 3.719 20 30 GHEDRL C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C#N)cc1 ZINC000548266258 842329920 /nfs/dbraw/zinc/32/99/20/842329920.db2.gz RDIJCDUDKWWQJW-LLVKDONJSA-N -2 0 378.837 3.591 20 30 GHEDRL O=C([O-])c1csc(/C=C2/CSC/C(=C/c3cc(C(=O)[O-])cs3)C2=O)c1 ZINC000765827573 855364213 /nfs/dbraw/zinc/36/42/13/855364213.db2.gz WRHUVNKWVLKSCP-LNUNWCPQSA-N -2 0 392.479 3.989 20 30 GHEDRL Cc1ccc(C#N)c([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c1 ZINC001192398220 870368700 /nfs/dbraw/zinc/36/87/00/870368700.db2.gz LFBIPRGBLMQRML-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL N#Cc1sccc1[N-]S(=O)(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 ZINC001196075739 872865560 /nfs/dbraw/zinc/86/55/60/872865560.db2.gz STERNKJJUIKRQY-UHFFFAOYSA-N -2 0 384.438 3.786 20 30 GHEDRL CC(C)(C)[C@H](C(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2F)cc1 ZINC001190656134 917486297 /nfs/dbraw/zinc/48/62/97/917486297.db2.gz UDRLWBXUKIVSBV-KRWDZBQOSA-N -2 0 390.436 3.712 20 30 GHEDRL O=C([O-])C(=O)/C(=C\c1ccc(C(=O)[O-])cc1Cl)c1ccc2ccccc2n1 ZINC000783696226 931621098 /nfs/dbraw/zinc/62/10/98/931621098.db2.gz KZJOOTVBGXCXRL-ZROIWOOFSA-N -2 0 381.771 3.781 20 30 GHEDRL Cc1c(Cl)ccc(C(=O)[O-])c1[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000614325765 843982518 /nfs/dbraw/zinc/98/25/18/843982518.db2.gz JFOATRWWTWEBAC-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL CCCCCCCC(=O)c1ccc([O-])c(C(=O)NCCCC[P@@](=O)([O-])O)c1 ZINC001197366588 873775154 /nfs/dbraw/zinc/77/51/54/873775154.db2.gz YWHLMOVMWFRQNR-UHFFFAOYSA-N -2 0 399.424 3.623 20 30 GHEDRL COc1cc(C(=O)[O-])ccc1N=NC1CC(C(=O)[O-])(c2cccc(Cl)c2)C1 ZINC000814887458 893260219 /nfs/dbraw/zinc/26/02/19/893260219.db2.gz RGQINZPSNFBKJN-UHFFFAOYSA-N -2 0 388.807 3.631 20 30 GHEDRL N#Cc1cc(Cl)c(Cl)cc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC001186193603 914352889 /nfs/dbraw/zinc/35/28/89/914352889.db2.gz SFXDWUUPRIDSJW-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)ccc1Cl ZINC001259220048 960679275 /nfs/dbraw/zinc/67/92/75/960679275.db2.gz QMEJBYGEUXPBRY-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL CCc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)c(C(=O)[O-])c1 ZINC001597555717 988282124 /nfs/dbraw/zinc/28/21/24/988282124.db2.gz DUBGXSHPANBKBS-UHFFFAOYSA-N -2 0 398.362 3.638 20 30 GHEDRL N#Cc1ccc([O-])c(NC(=O)c2c([O-])cnc3c(Br)cccc32)c1 ZINC001152999907 1031426941 /nfs/dbraw/zinc/42/69/41/1031426941.db2.gz JLYRITCXVUMWHM-UHFFFAOYSA-N -2 0 384.189 3.532 20 30 GHEDRL C=CC[C@H](C=C)Oc1cc([O-])cc2oc(-c3cc(O)c(O)c(O)c3)cc(=O)c12 ZINC001229447380 1033485093 /nfs/dbraw/zinc/48/50/93/1033485093.db2.gz QFKLUJUIPBGXJX-ZDUSSCGKSA-N -2 0 382.368 3.792 20 30 GHEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccc3[n-]c(=S)sc3c2)c(Cl)c1 ZINC001259112637 1044967151 /nfs/dbraw/zinc/96/71/51/1044967151.db2.gz ZMWFYUZUVQXYGD-UHFFFAOYSA-N -2 0 381.891 3.911 20 30 GHEDRL CC(C)(C#N)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)c1 ZINC001259219890 1045017295 /nfs/dbraw/zinc/01/72/95/1045017295.db2.gz JGNBYJSRLYTGBE-UHFFFAOYSA-N -2 0 396.827 3.779 20 30 GHEDRL Cc1oc(C)c(S(=O)(=O)[N-]c2ccccc2SC[C@H](C)C#N)c1C(=O)[O-] ZINC000738968829 599839538 /nfs/dbraw/zinc/83/95/38/599839538.db2.gz CIZCLRLPCOSITF-SNVBAGLBSA-N -2 0 394.474 3.647 20 30 GHEDRL N#CC(C(=O)NC1CCCCC1)=C([O-])c1cc(NC(=O)[O-])cc(C(F)(F)F)c1 ZINC000833063269 602031999 /nfs/dbraw/zinc/03/19/99/602031999.db2.gz HPOKZAHAZOYXPB-CQSZACIVSA-N -2 0 397.353 3.567 20 30 GHEDRL O=C([O-])COc1ccc(C=CC(=O)c2sccc2[O-])cc1Br ZINC000588598767 834541018 /nfs/dbraw/zinc/54/10/18/834541018.db2.gz AINYBIYOKHVEGJ-IWQZZHSRSA-N -2 0 383.219 3.576 20 30 GHEDRL Cc1ccc(NS(=O)(=O)c2ccc(C#N)cc2C)c(SCCC(=O)[O-])c1 ZINC000484490273 860030606 /nfs/dbraw/zinc/03/06/06/860030606.db2.gz XPYBFYUXVQXPOF-UHFFFAOYSA-N -2 0 390.486 3.543 20 30 GHEDRL Cc1nn(-c2ccccn2)c(Cl)c1/C=C\C(=O)c1cc(C(=O)[O-])ccc1[O-] ZINC000794701628 887876923 /nfs/dbraw/zinc/87/69/23/887876923.db2.gz MYZVLZLKPDPEEV-VURMDHGXSA-N -2 0 383.791 3.529 20 30 GHEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1ccc(OC(F)(F)F)c(Cl)c1 ZINC001186757799 914769397 /nfs/dbraw/zinc/76/93/97/914769397.db2.gz HYFRXKBAFSNEGO-UHFFFAOYSA-N -2 0 398.771 3.678 20 30 GHEDRL O=C([O-])c1ccoc1COc1ccc(/C=C/C(=O)c2ccc(O)cc2[O-])cc1 ZINC000757473587 929713693 /nfs/dbraw/zinc/71/36/93/929713693.db2.gz YVUAQWBBYGVONH-FPYGCLRLSA-N -2 0 380.352 3.864 20 30 GHEDRL CSc1nc(-c2ccccc2)nc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C#N ZINC001242159523 1035836590 /nfs/dbraw/zinc/83/65/90/1035836590.db2.gz QUECOUPLDOYXLA-UHFFFAOYSA-N -2 0 391.408 3.801 20 30 GHEDRL N#Cc1cc(Cl)cc(Cl)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC001260214896 1045416915 /nfs/dbraw/zinc/41/69/15/1045416915.db2.gz ATFMTRHHPAPAIF-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#Cc1cc([N-]S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)c([O-])cc1F ZINC001260824032 1045690409 /nfs/dbraw/zinc/69/04/09/1045690409.db2.gz WXRJMPJTZISSOU-UHFFFAOYSA-N -2 0 375.208 3.652 20 30 GHEDRL N#CC(=C([O-])c1ccc(CNC(=O)[O-])o1)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000831118367 604240983 /nfs/dbraw/zinc/24/09/83/604240983.db2.gz WRQRYVOVLNBJCA-AWEZNQCLSA-N -2 0 392.396 3.532 20 30 GHEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(F)c1 ZINC000489731253 852555828 /nfs/dbraw/zinc/55/58/28/852555828.db2.gz ASOSDWVAJQHYLZ-NSHDSACASA-N -2 0 394.449 3.576 20 30 GHEDRL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(C#Cc3cccs3)c2)cs1 ZINC000614779352 866363458 /nfs/dbraw/zinc/36/34/58/866363458.db2.gz UEEAADDDQVAOJR-UHFFFAOYSA-N -2 0 389.479 3.708 20 30 GHEDRL C#C[C@@](C)(CC)Nc1c2c(ccc1Br)[nH]cc2OP(=O)([O-])[O-] ZINC001169698337 871769036 /nfs/dbraw/zinc/76/90/36/871769036.db2.gz TYBMPEKMNGTBIB-AWEZNQCLSA-N -2 0 387.170 3.616 20 30 GHEDRL O=C1/C(=C\c2cc([O-])ccc2[N+](=O)[O-])CC/C1=C/c1cc([O-])ccc1[N+](=O)[O-] ZINC000206385710 889048755 /nfs/dbraw/zinc/04/87/55/889048755.db2.gz PJVWFTBMXINFAO-OXAWKVHCSA-N -2 0 382.328 3.744 20 30 GHEDRL Cc1c(N=NC(C)CCc2ccc(O[C@H](C)C(=O)[O-])cc2)cccc1C(=O)[O-] ZINC000844622532 901085400 /nfs/dbraw/zinc/08/54/00/901085400.db2.gz FMWYMWDNMDBRBS-OAHLLOKOSA-N -2 0 384.432 3.966 20 30 GHEDRL CCc1oc(C)c([O-])c1Oc1cc2c(cc1[O-])occ(-c1ccc(O)cc1)c2=O ZINC001234145674 1039885965 /nfs/dbraw/zinc/88/59/65/1039885965.db2.gz YFAPJNJTAMDVOC-LLVKDONJSA-N -2 0 394.379 3.859 20 30 GHEDRL N#Cc1c([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)sc2cc(Cl)ccc21 ZINC001260221109 1045418702 /nfs/dbraw/zinc/41/87/02/1045418702.db2.gz ANJKWUVTFHBRCK-UHFFFAOYSA-N -2 0 392.845 3.925 20 30 GHEDRL Cc1cc(C#N)cc(C#N)c1[N-]S(=O)(=O)c1cc(Cl)c([O-])c(Cl)c1 ZINC001260875905 1045730872 /nfs/dbraw/zinc/73/08/72/1045730872.db2.gz FPTODUSYBWMXNZ-UHFFFAOYSA-N -2 0 382.228 3.552 20 30 GHEDRL CC[C@@H](Cc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(=O)[O-] ZINC000184902093 858524464 /nfs/dbraw/zinc/52/44/64/858524464.db2.gz BZYFJGSDFQVAFK-AWEZNQCLSA-N -2 0 392.864 3.666 20 30 GHEDRL N#Cc1cc(F)cc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c1 ZINC001192429735 870359550 /nfs/dbraw/zinc/35/95/50/870359550.db2.gz OLNIITACYHFLIR-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL Cc1c(N=NC(C)CCc2ccc(OCCC(=O)[O-])cc2)cccc1C(=O)[O-] ZINC000844624404 901086752 /nfs/dbraw/zinc/08/67/52/901086752.db2.gz XNKLLTZIHJUIOD-UHFFFAOYSA-N -2 0 384.432 3.967 20 30 GHEDRL CC(=NNc1ccc(C(=O)[O-])c(Cl)c1)c1cccc(O[C@@H](C)C(=O)[O-])c1 ZINC001589016513 984995535 /nfs/dbraw/zinc/99/55/35/984995535.db2.gz SWJXJXXNVMJGBN-NSHDSACASA-N -2 0 376.796 3.726 20 30 GHEDRL N#Cc1c(C#N)c(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)nc2c1CCCCCC2 ZINC001242160876 1035838490 /nfs/dbraw/zinc/83/84/90/1035838490.db2.gz UEDFCIHFXPUMLD-UHFFFAOYSA-N -2 0 375.384 3.547 20 30 GHEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC001260265891 1045432433 /nfs/dbraw/zinc/43/24/33/1045432433.db2.gz GIHGNDCJPZIGGY-UHFFFAOYSA-N -2 0 382.772 3.798 20 30 GHEDRL N#CCc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)cc1 ZINC000392191553 601321335 /nfs/dbraw/zinc/32/13/35/601321335.db2.gz UIIZUTRMTUBLPD-UHFFFAOYSA-N -2 0 385.228 3.558 20 30 GHEDRL C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1 ZINC000182887450 845586739 /nfs/dbraw/zinc/58/67/39/845586739.db2.gz HXWYRGSZGGAELE-LLVKDONJSA-N -2 0 378.837 3.591 20 30 GHEDRL C=CCCc1ccccc1[N-]S(=O)(=O)c1cc(OC)c(C(=O)[O-])cc1Cl ZINC000443417257 858653054 /nfs/dbraw/zinc/65/30/54/858653054.db2.gz PMDNREXHEGGFKX-UHFFFAOYSA-N -2 0 395.864 3.966 20 30 GHEDRL N#Cc1cc([N-]S(=O)(=O)Cc2cccc(Cl)c2Cl)c([O-])cc1F ZINC001197753203 874029484 /nfs/dbraw/zinc/02/94/84/874029484.db2.gz GRTSWNZOICGWBA-UHFFFAOYSA-N -2 0 375.208 3.652 20 30 GHEDRL O=C([O-])C(=O)/C(=C\c1ccc([O-])c(Br)c1)c1ccc2ccccc2n1 ZINC000916138127 888760691 /nfs/dbraw/zinc/76/06/91/888760691.db2.gz QGMGSRLGWHDFPF-LCYFTJDESA-N -2 0 398.212 3.897 20 30 GHEDRL N#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c2ccccc12 ZINC001187540555 915339506 /nfs/dbraw/zinc/33/95/06/915339506.db2.gz WXADBJFAJLMPIY-UHFFFAOYSA-N -2 0 386.816 3.864 20 30 GHEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(C)cc2F)c1 ZINC000753777087 929532411 /nfs/dbraw/zinc/53/24/11/929532411.db2.gz CSYIQQPQRWEWSK-UHFFFAOYSA-N -2 0 379.409 3.588 20 30 GHEDRL CC(C)(C)c1[n-]n(CCOc2ccc(C=CC(=O)[O-])cc2)c(=O)c1CCC#N ZINC001590573464 990212478 /nfs/dbraw/zinc/21/24/78/990212478.db2.gz WQKVEPXKVHQXEC-FLIBITNWSA-N -2 0 383.448 3.519 20 30 GHEDRL CC#CC[C@H](CC)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1 ZINC001227463017 1032429991 /nfs/dbraw/zinc/42/99/91/1032429991.db2.gz ROFMADFBMIKYOL-AWEZNQCLSA-N -2 0 396.395 3.853 20 30 GHEDRL CCn1c(=O)c2ccc(C([O-])=C(C#N)c3nc(C4CC4)cs3)cc2[n-]c1=S ZINC000842938308 1029701453 /nfs/dbraw/zinc/70/14/53/1029701453.db2.gz LIVGRRCDATUSNR-ZDUSSCGKSA-N -2 0 396.497 3.529 20 30 GHEDRL CC(C)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)c(C#N)c1 ZINC001259220075 1045016507 /nfs/dbraw/zinc/01/65/07/1045016507.db2.gz RYUNQVMWZNPYJO-UHFFFAOYSA-N -2 0 396.827 3.973 20 30 GHEDRL N#Cc1cc(Cc2ccccc2)sc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC001260183413 1045404264 /nfs/dbraw/zinc/40/42/64/1045404264.db2.gz PYVZXUYWJFHWFO-UHFFFAOYSA-N -2 0 398.465 3.710 20 30 GHEDRL N#Cc1c([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)sc2cc(Cl)ccc21 ZINC001260183778 1045404618 /nfs/dbraw/zinc/40/46/18/1045404618.db2.gz AFISTOPGRFMFKZ-UHFFFAOYSA-N -2 0 392.845 3.925 20 30 GHEDRL CC(C)(C)c1noc([N-]S(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)c1C#N ZINC001260869472 1045726008 /nfs/dbraw/zinc/72/60/08/1045726008.db2.gz UAOVKNQZQMAFID-UHFFFAOYSA-N -2 0 390.248 3.657 20 30 GHEDRL Cc1cccc(S(=O)(=O)[N-]c2ccccc2SC[C@H](C)C#N)c1C(=O)[O-] ZINC000738746158 599839481 /nfs/dbraw/zinc/83/94/81/599839481.db2.gz VCQGLBSJTDAZCG-GFCCVEGCSA-N -2 0 390.486 3.746 20 30 GHEDRL O=C([O-])c1ccsc1N1CC[C@H](/N=C\c2cc(Cl)cc(Cl)c2[O-])C1=O ZINC000833335950 601178072 /nfs/dbraw/zinc/17/80/72/601178072.db2.gz HFNGXXJNFFVMEY-IMMGQNJASA-N -2 0 399.255 3.683 20 30 GHEDRL N#Cc1c([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)sc2ccccc21 ZINC001195195040 872248858 /nfs/dbraw/zinc/24/88/58/872248858.db2.gz ORFWVPBSNBSKTQ-UHFFFAOYSA-N -2 0 394.380 3.550 20 30 GHEDRL N#Cc1ccc2ccccc2c1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC001188303474 915902882 /nfs/dbraw/zinc/90/28/82/915902882.db2.gz QWBUEPQOTCIXMC-UHFFFAOYSA-N -2 0 386.816 3.864 20 30 GHEDRL Cc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])c(Br)c2)c([O-])c1 ZINC000757475070 929713903 /nfs/dbraw/zinc/71/39/03/929713903.db2.gz GOJRFXQSQMTRKL-ZZXKWVIFSA-N -2 0 391.217 3.823 20 30 GHEDRL COc1cc(/C=C/C(=O)c2ccc3ccccc3c2[O-])ccc1OCC(=O)[O-] ZINC000757475842 929714529 /nfs/dbraw/zinc/71/45/29/929714529.db2.gz TWBXINQEDQYWOU-UXBLZVDNSA-N -2 0 378.380 3.914 20 30 GHEDRL COc1cc(/C=C\C(=O)c2ccc(Cl)cc2C(=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC001599399089 997181618 /nfs/dbraw/zinc/18/16/18/997181618.db2.gz DJZIHEWVDBVNDN-DJWKRKHSSA-N -2 0 377.736 3.557 20 30 GHEDRL N#Cc1c(F)cccc1S(=O)(=O)[N-]c1cc(Cl)c(Cl)c(C(=O)[O-])c1 ZINC000754262369 1022567469 /nfs/dbraw/zinc/56/74/69/1022567469.db2.gz ZPEJELXLSPTFSW-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccccc1C(=O)[O-] ZINC000736545565 599974345 /nfs/dbraw/zinc/97/43/45/599974345.db2.gz SFJOAHMIELCDMX-GFCCVEGCSA-N -2 0 376.459 3.580 20 30 GHEDRL O=C([O-])C[C@H](/N=C\c1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)cc1 ZINC000738564281 600494988 /nfs/dbraw/zinc/49/49/88/600494988.db2.gz VXTMFZQILMVLHA-WXARJGPPSA-N -2 0 393.193 3.698 20 30 GHEDRL Cc1ccc(-c2csc(C(C#N)=C([O-])c3ccc(CNC(=O)[O-])o3)n2)cc1 ZINC000830148764 604224623 /nfs/dbraw/zinc/22/46/23/604224623.db2.gz IZBLOLDICNHPBD-CQSZACIVSA-N -2 0 381.413 3.969 20 30 GHEDRL C[C@@H](Sc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C#N)cc1)C(=O)[O-] ZINC000551995717 846631390 /nfs/dbraw/zinc/63/13/90/846631390.db2.gz DRNORZSBZZZSTJ-SNVBAGLBSA-N -2 0 396.877 3.578 20 30 GHEDRL CC(C)(C)c1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1CC#N ZINC000509377839 859230445 /nfs/dbraw/zinc/23/04/45/859230445.db2.gz IFTVAYZIIQLBGO-UHFFFAOYSA-N -2 0 378.475 3.611 20 30 GHEDRL N#CCCCCNc1c2c(OP(=O)([O-])[O-])c[nH]c2ccc1Br ZINC001168431070 869320318 /nfs/dbraw/zinc/32/03/18/869320318.db2.gz RPCAOGIWSVFUSG-UHFFFAOYSA-N -2 0 388.158 3.508 20 30 GHEDRL CC(C)(C)c1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(CC#N)cc1 ZINC000446628603 870112496 /nfs/dbraw/zinc/11/24/96/870112496.db2.gz NIFKVYKVUHLWQJ-UHFFFAOYSA-N -2 0 378.475 3.611 20 30 GHEDRL N#Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c(Cl)c(C(=O)[O-])c2)c(F)c1 ZINC000531489211 879955741 /nfs/dbraw/zinc/95/57/41/879955741.db2.gz JSFKFPJLBXFBPF-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#Cc1cnn(-c2cccc(Cl)c2)c1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176240217 908000130 /nfs/dbraw/zinc/00/01/30/908000130.db2.gz ZDDPARJUALPOSO-UHFFFAOYSA-N -2 0 382.763 3.537 20 30 GHEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC001188720816 916151326 /nfs/dbraw/zinc/15/13/26/916151326.db2.gz AUFYOVRFXGLRDA-UHFFFAOYSA-N -2 0 382.772 3.798 20 30 GHEDRL O=C([O-])C(=O)/C(=C/c1ccc(C(=O)[O-])cc1Cl)c1ccc2ccccc2n1 ZINC000783696225 931621174 /nfs/dbraw/zinc/62/11/74/931621174.db2.gz KZJOOTVBGXCXRL-NTEUORMPSA-N -2 0 381.771 3.781 20 30 GHEDRL N#CCc1ccc(OCc2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)nc2)cc1 ZINC001242160263 1035837837 /nfs/dbraw/zinc/83/78/37/1035837837.db2.gz GRNFWLSAWFBCBW-UHFFFAOYSA-N -2 0 388.379 3.790 20 30 GHEDRL C[C@@H](Oc1ccc(OP(=O)([O-])[O-])cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC001234341554 1039976502 /nfs/dbraw/zinc/97/65/02/1039976502.db2.gz ZHLWQSDYIHKSOO-ZCFIWIBFSA-N -2 0 386.156 3.758 20 30 GHEDRL Cc1nc(-c2ccc(S(=O)(=O)[N-]c3scc([O-])c3C#N)s2)cs1 ZINC001259978785 1045339085 /nfs/dbraw/zinc/33/90/85/1045339085.db2.gz UNLRZYCMNLFOAM-UHFFFAOYSA-N -2 0 383.501 3.620 20 30 GHEDRL N#C[C@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2csc(C(=O)[O-])c2)cc1 ZINC000833065094 600674960 /nfs/dbraw/zinc/67/49/60/600674960.db2.gz RPZUFIKSGFRJDX-QGZVFWFLSA-N -2 0 398.465 3.903 20 30 GHEDRL Cc1nc(NC(=O)[O-])sc1C([O-])=C(C#N)c1nc2cc(F)ccc2s1 ZINC000833914199 605972619 /nfs/dbraw/zinc/97/26/19/605972619.db2.gz RWXMJXKVWAOHGZ-MRVPVSSYSA-N -2 0 376.394 3.780 20 30 GHEDRL CC(C)Cc1nc(-c2nnn[n-]2)c(N=NCc2cc(Cl)c([O-])cc2Cl)o1 ZINC000824280632 607964785 /nfs/dbraw/zinc/96/47/85/607964785.db2.gz RGHHTVRMQOFRCK-UHFFFAOYSA-N -2 0 396.238 3.512 20 30 GHEDRL Cc1sc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)c(C#N)c1C ZINC001193972901 871411575 /nfs/dbraw/zinc/41/15/75/871411575.db2.gz LNZDUOFMUYAOGD-UHFFFAOYSA-N -2 0 388.829 3.528 20 30 GHEDRL Cc1c(Cl)cc(NC(=O)c2cc(=O)c3cc(C#N)ccc3[n-]2)c([O-])c1Cl ZINC001154557816 1032180724 /nfs/dbraw/zinc/18/07/24/1032180724.db2.gz RQXQOIGPHCGBBZ-UHFFFAOYSA-N -2 0 388.210 3.973 20 30 GHEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1C(=O)[O-] ZINC000739075170 599839557 /nfs/dbraw/zinc/83/95/57/599839557.db2.gz ANLUCLTXWCZCTK-UHFFFAOYSA-N -2 0 396.877 3.845 20 30 GHEDRL O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000740053935 600153858 /nfs/dbraw/zinc/15/38/58/600153858.db2.gz LSXDAGLWRJVWOX-MNPVBQOISA-N -2 0 387.779 3.550 20 30 GHEDRL Cc1c(C#N)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(Cl)c1Cl ZINC000179026223 858601369 /nfs/dbraw/zinc/60/13/69/858601369.db2.gz VSCCRMPOLCFEND-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL N#Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC001194011963 871431616 /nfs/dbraw/zinc/43/16/16/871431616.db2.gz SAUIPFZKAAEVTE-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL COc1sc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2[O-])cc1Br ZINC000746519293 875575975 /nfs/dbraw/zinc/57/59/75/875575975.db2.gz BOEKRVHQDIQFER-HWKANZROSA-N -2 0 383.219 3.819 20 30 GHEDRL N#CCCSc1ccccc1NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000609379855 883123369 /nfs/dbraw/zinc/12/33/69/883123369.db2.gz MZUNGWOEGVFCSX-UHFFFAOYSA-N -2 0 390.486 3.510 20 30 GHEDRL COc1cc(/C=C\C(=O)c2ccc(C(=O)[O-])cc2[O-])ccc1OCC(F)(F)F ZINC000806559172 884813004 /nfs/dbraw/zinc/81/30/04/884813004.db2.gz VTGUIVFKQHWIJX-KXFIGUGUSA-N -2 0 396.317 3.936 20 30 GHEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1ccc(OCc2ccccc2)cc1 ZINC001186634904 914696779 /nfs/dbraw/zinc/69/67/79/914696779.db2.gz HUNFQGBRCKGYIJ-UHFFFAOYSA-N -2 0 386.454 3.705 20 30 GHEDRL O=C([O-])CCCOc1ccc(C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000739682594 909610962 /nfs/dbraw/zinc/61/09/62/909610962.db2.gz ZNDDVNJJPKPTHQ-RGVLZGJSSA-N -2 0 392.795 3.817 20 30 GHEDRL COc1ccc(-c2nc(S[C@H](C(=O)[O-])c3ccsc3)[n-]c(=O)c2C#N)cc1 ZINC001599470680 998445613 /nfs/dbraw/zinc/44/56/13/998445613.db2.gz OSQOUIZIECOBAY-HNNXBMFYSA-N -2 0 399.453 3.709 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cc(F)ccc1C(=O)[O-] ZINC000736545080 599974025 /nfs/dbraw/zinc/97/40/25/599974025.db2.gz OQVUCMJRPVAAOU-NSHDSACASA-N -2 0 394.449 3.719 20 30 GHEDRL Cc1oc(C)c(S(=O)(=O)[N-]c2ccccc2S[C@@H](C)CC#N)c1C(=O)[O-] ZINC000738970915 599974702 /nfs/dbraw/zinc/97/47/02/599974702.db2.gz WOVRSQZOSAUTIV-JTQLQIEISA-N -2 0 394.474 3.790 20 30 GHEDRL CC(N=Nc1ccc(C(=O)[O-])cn1)c1cc(Br)cc(Cl)c1[O-] ZINC000763368923 604668437 /nfs/dbraw/zinc/66/84/37/604668437.db2.gz QJGJPBDPEUOXFA-UHFFFAOYSA-N -2 0 384.617 3.737 20 30 GHEDRL Cc1nc(NC(=O)[O-])sc1C([O-])=C(C#N)c1nc2cc(F)ccc2s1 ZINC000833914200 605972714 /nfs/dbraw/zinc/97/27/14/605972714.db2.gz RWXMJXKVWAOHGZ-QMMMGPOBSA-N -2 0 376.394 3.780 20 30 GHEDRL Cc1ccc(Cl)c(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000504052699 849867159 /nfs/dbraw/zinc/86/71/59/849867159.db2.gz ANNZDCKLKBSONU-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(C)C)cc2C#N)cc1C(=O)[O-] ZINC001192648641 870555646 /nfs/dbraw/zinc/55/56/46/870555646.db2.gz CLEZTESGTQJTBU-UHFFFAOYSA-N -2 0 388.445 3.579 20 30 GHEDRL Cc1csc(C(C#N)=C([O-])COC(=O)c2cc3cc(Cl)sc3[nH]2)n1 ZINC000811393941 889533285 /nfs/dbraw/zinc/53/32/85/889533285.db2.gz UOTSZCPMAKFJBD-VIFPVBQESA-N -2 0 379.850 3.681 20 30 GHEDRL COc1cc(C(=O)[O-])ccc1NN=C(C)c1oc2cc(C)ccc2c1CC(=O)[O-] ZINC000814887306 893259887 /nfs/dbraw/zinc/25/98/87/893259887.db2.gz PXTSBQICEZAKOK-UHFFFAOYSA-N -2 0 396.399 3.911 20 30 GHEDRL COc1ccc([C@H](CC(=O)[O-])/N=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000737949260 600494805 /nfs/dbraw/zinc/49/48/05/600494805.db2.gz LCFFOXNZKBKAPG-GPMKDSKKSA-N -2 0 378.768 3.597 20 30 GHEDRL Cc1oc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C#N)cc3)cc2)cc1C(=O)[O-] ZINC000833030366 601233261 /nfs/dbraw/zinc/23/32/61/601233261.db2.gz UIABYPATGHDBDM-UHFFFAOYSA-N -2 0 398.396 3.751 20 30 GHEDRL Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc(F)c(NC(=O)[O-])c1 ZINC000740031872 602566106 /nfs/dbraw/zinc/56/61/06/602566106.db2.gz BNOSNDOWCBWWII-ZDUSSCGKSA-N -2 0 379.347 3.911 20 30 GHEDRL N#CC(=C([O-])c1csc(CNC(=O)[O-])n1)c1nc2cc(Cl)ccc2s1 ZINC000740303942 602728321 /nfs/dbraw/zinc/72/83/21/602728321.db2.gz NVJADAWMJNBPQR-MRVPVSSYSA-N -2 0 392.849 3.664 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000438752763 852820367 /nfs/dbraw/zinc/82/03/67/852820367.db2.gz GOPLKRYQZJJUDO-LLVKDONJSA-N -2 0 394.449 3.719 20 30 GHEDRL CC(C)(C#N)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)c1 ZINC001194010161 871430411 /nfs/dbraw/zinc/43/04/11/871430411.db2.gz GZNHKVHLJZRAGD-UHFFFAOYSA-N -2 0 396.827 3.779 20 30 GHEDRL C=C(C)CCc1noc(-c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])n1 ZINC000795767398 912808589 /nfs/dbraw/zinc/80/85/89/912808589.db2.gz FYOGGZBZMCWFHF-UHFFFAOYSA-N -2 0 391.474 3.813 20 30 GHEDRL COc1sc(/C=C\C(=O)c2ccc(C(=O)[O-])cc2[O-])cc1Br ZINC000806559722 884812931 /nfs/dbraw/zinc/81/29/31/884812931.db2.gz DUCMKKFREURFMX-HYXAFXHYSA-N -2 0 383.219 3.819 20 30 GHEDRL N#Cc1ccc2[n-]c(C(=O)Nc3ccc4[n-]c(=S)sc4c3)cc(=O)c2c1 ZINC001154556949 1032180628 /nfs/dbraw/zinc/18/06/28/1032180628.db2.gz WWVABTFKMCZJCX-UHFFFAOYSA-N -2 0 378.438 3.550 20 30 GHEDRL N#Cc1cc([N-]S(=O)(=O)c2cc(Br)c(Cl)s2)ccc1O ZINC001260490503 1045514039 /nfs/dbraw/zinc/51/40/39/1045514039.db2.gz CFTGPLPNCRTNLE-UHFFFAOYSA-N -2 0 393.671 3.542 20 30 GHEDRL C[C@H](Sc1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1)C(=O)[O-] ZINC000504666238 850223206 /nfs/dbraw/zinc/22/32/06/850223206.db2.gz QMTRWHNFZCDXNX-JTQLQIEISA-N -2 0 396.877 3.578 20 30 GHEDRL CC(=NNc1[n-]cnc2ncnc1-2)c1ccc(Oc2ccc(C(=O)[O-])cc2)cc1 ZINC000760249096 884842350 /nfs/dbraw/zinc/84/23/50/884842350.db2.gz CWTXBZUQDAHRTH-UHFFFAOYSA-N -2 0 388.387 3.680 20 30 GHEDRL CC(CCc1ccc(OCCC(=O)[O-])cc1)N=Nc1ccc(C(=O)[O-])cc1F ZINC000835009607 1021767428 /nfs/dbraw/zinc/76/74/28/1021767428.db2.gz ZWPJNMCNAXGWSQ-UHFFFAOYSA-N -2 0 388.395 3.798 20 30 GHEDRL Cc1cc(C#N)c([N-]S(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)cc1F ZINC001260877890 1045735956 /nfs/dbraw/zinc/73/59/56/1045735956.db2.gz JPBPGLKZYHTJQR-UHFFFAOYSA-N -2 0 375.208 3.819 20 30 GHEDRL Cc1ccc2oc(SC=C([O-])C(C(=O)[O-])c3nc4ccccc4[nH]3)nc2c1 ZINC000738680900 600248098 /nfs/dbraw/zinc/24/80/98/600248098.db2.gz NYFSHBDIQDDAKM-UHFFFAOYSA-N -2 0 381.413 3.631 20 30 GHEDRL Cc1nc(NC(=O)[O-])sc1C([O-])=C(C#N)c1nc2ccccc2n1C(F)F ZINC000833913463 605972498 /nfs/dbraw/zinc/97/24/98/605972498.db2.gz CRHGVEHYXCXZAU-QMMMGPOBSA-N -2 0 391.359 3.776 20 30 GHEDRL CC(C)(C)c1nc(-c2nnn[n-]2)c(N=NCc2cc(Cl)c([O-])cc2Cl)o1 ZINC000824142880 607964925 /nfs/dbraw/zinc/96/49/25/607964925.db2.gz ZCTYHEDKPBLQPV-UHFFFAOYSA-N -2 0 396.238 3.611 20 30 GHEDRL O=C1/C(=C/c2ccc([N+](=O)[O-])c([O-])c2)CC/C1=C\c1ccc([N+](=O)[O-])c([O-])c1 ZINC000748146950 838813929 /nfs/dbraw/zinc/81/39/29/838813929.db2.gz CHJSAVBSRKYEOB-FNCQTZNRSA-N -2 0 382.328 3.744 20 30 GHEDRL O=C([O-])c1cc(NN=Cc2ccc(OC(F)(F)C(=O)[O-])cc2)ccc1Cl ZINC000730721370 861244877 /nfs/dbraw/zinc/24/48/77/861244877.db2.gz FCNHPUIRHNODKR-UHFFFAOYSA-N -2 0 384.722 3.540 20 30 GHEDRL COc1ccc(N=Cc2cc(Cl)cc(Cl)c2[O-])cc1[N-]S(C)(=O)=O ZINC000255496051 846585461 /nfs/dbraw/zinc/58/54/61/846585461.db2.gz GMAULKQMWBWLSF-UHFFFAOYSA-N -2 0 389.260 3.830 20 30 GHEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1cc(Cl)cc(C(F)(F)F)c1 ZINC001201347061 875651882 /nfs/dbraw/zinc/65/18/82/875651882.db2.gz DEFOGCBQNDSUCY-UHFFFAOYSA-N -2 0 382.772 3.798 20 30 GHEDRL CCCCCCCCCCS(=O)(=O)[N-]c1cc(S(C)(=O)=O)ccc1[O-] ZINC001201836133 875897525 /nfs/dbraw/zinc/89/75/25/875897525.db2.gz QVRJCTMOOQRQLP-UHFFFAOYSA-N -2 0 391.555 3.678 20 30 GHEDRL Cc1csc(C(C#N)=C([O-])COC(=O)c2cc3cc(Cl)sc3[nH]2)n1 ZINC000811393940 889532556 /nfs/dbraw/zinc/53/25/56/889532556.db2.gz UOTSZCPMAKFJBD-SECBINFHSA-N -2 0 379.850 3.681 20 30 GHEDRL COc1cc(C(=O)[O-])ccc1NN=C(C)c1cc(Br)cc(F)c1[O-] ZINC000783861766 931695864 /nfs/dbraw/zinc/69/58/64/931695864.db2.gz HGXLZHWUEATENX-UHFFFAOYSA-N -2 0 397.200 3.837 20 30 GHEDRL CC(C)(C)c1csc([N-]S(=O)(=O)Cc2cccc(C(=O)[O-])c2)c1C#N ZINC001590537042 990150564 /nfs/dbraw/zinc/15/05/64/990150564.db2.gz NXALFTXVRWEPFB-UHFFFAOYSA-N -2 0 378.475 3.557 20 30 GHEDRL C=CCC[C@@H](CC)Oc1c([O-])cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43 ZINC001227580080 1032469958 /nfs/dbraw/zinc/46/99/58/1032469958.db2.gz GHDMVVVCGVVOSS-SECBINFHSA-N -2 0 398.367 3.731 20 30 GHEDRL C=CC[C@H](Oc1c([O-])cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43)C(C)C ZINC001227580256 1032470973 /nfs/dbraw/zinc/47/09/73/1032470973.db2.gz JZADDBFLASKNQF-ZDUSSCGKSA-N -2 0 398.367 3.587 20 30 GHEDRL N#Cc1ccc(-c2noc(-c3ccccc3OP(=O)([O-])[O-])n2)c2ccccc12 ZINC001216745544 1029915620 /nfs/dbraw/zinc/91/56/20/1029915620.db2.gz CZYJKVSZIOVVBD-UHFFFAOYSA-N -2 0 393.295 3.900 20 30 GHEDRL Cc1oc(C)c(S(=O)(=O)[N-]c2ccccc2S[C@H](C)CC#N)c1C(=O)[O-] ZINC000738970916 599975160 /nfs/dbraw/zinc/97/51/60/599975160.db2.gz WOVRSQZOSAUTIV-SNVBAGLBSA-N -2 0 394.474 3.790 20 30 GHEDRL O=C([O-])CCCOc1ccc(N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000739683275 600473152 /nfs/dbraw/zinc/47/31/52/600473152.db2.gz RVMUUVQCMHAXTG-UHFFFAOYSA-N -2 0 378.768 3.948 20 30 GHEDRL C[C@@H](Sc1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1)C(=O)[O-] ZINC000504666239 850222674 /nfs/dbraw/zinc/22/26/74/850222674.db2.gz QMTRWHNFZCDXNX-SNVBAGLBSA-N -2 0 396.877 3.578 20 30 GHEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(F)c1 ZINC000489731251 852556075 /nfs/dbraw/zinc/55/60/75/852556075.db2.gz ASOSDWVAJQHYLZ-LLVKDONJSA-N -2 0 394.449 3.576 20 30 GHEDRL Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1SCCC#N ZINC000518113731 852866980 /nfs/dbraw/zinc/86/69/80/852866980.db2.gz RSVGSWBKPWRLJH-UHFFFAOYSA-N -2 0 394.449 3.639 20 30 GHEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc([C@H](C#N)c2ccccc2)cc1 ZINC000746054285 869984317 /nfs/dbraw/zinc/98/43/17/869984317.db2.gz QBDOVKHLXBUWGO-QGZVFWFLSA-N -2 0 396.424 3.743 20 30 GHEDRL Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C(C)(C)C ZINC000446618544 870102905 /nfs/dbraw/zinc/10/29/05/870102905.db2.gz WNDMCPBSVUOWDH-UHFFFAOYSA-N -2 0 378.475 3.725 20 30 GHEDRL Cc1cc(C#N)c([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)s1 ZINC001192402990 870375098 /nfs/dbraw/zinc/37/50/98/870375098.db2.gz XTJBBMGQOAOOPU-UHFFFAOYSA-N -2 0 391.257 3.734 20 30 GHEDRL COc1cc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2[O-])ccc1OCC(F)(F)F ZINC000806559177 884812708 /nfs/dbraw/zinc/81/27/08/884812708.db2.gz VTGUIVFKQHWIJX-QHHAFSJGSA-N -2 0 396.317 3.936 20 30 GHEDRL N#Cc1c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)sc2ccccc21 ZINC001188279918 915872344 /nfs/dbraw/zinc/87/23/44/915872344.db2.gz VJJPQSDZAYWOLH-UHFFFAOYSA-N -2 0 392.845 3.925 20 30 GHEDRL O=C([O-])COc1ccc(/C=C\C(=O)c2cc(Br)cc(F)c2[O-])cc1 ZINC000783711679 931626665 /nfs/dbraw/zinc/62/66/65/931626665.db2.gz BJJLLZCNYKIJIG-UTCJRWHESA-N -2 0 395.180 3.653 20 30 GHEDRL C=CC[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F ZINC001588771518 984140392 /nfs/dbraw/zinc/14/03/92/984140392.db2.gz WYBRDWGVZFHMQD-MFKMUULPSA-N -2 0 375.849 3.591 20 30 GHEDRL C=CCC[C@H](CC)Oc1c([O-])cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43 ZINC001227580081 1032471158 /nfs/dbraw/zinc/47/11/58/1032471158.db2.gz GHDMVVVCGVVOSS-VIFPVBQESA-N -2 0 398.367 3.731 20 30 GHEDRL CCc1oc(C)c([O-])c1Oc1cc2c(cc1[O-])occ(-c1ccc(O)cc1)c2=O ZINC001234145675 1039885243 /nfs/dbraw/zinc/88/52/43/1039885243.db2.gz YFAPJNJTAMDVOC-NSHDSACASA-N -2 0 394.379 3.859 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000518742078 600681820 /nfs/dbraw/zinc/68/18/20/600681820.db2.gz TZSWXYHRMSIXQB-JTQLQIEISA-N -2 0 382.488 3.641 20 30 GHEDRL O=C([O-])c1ccsc1N1CC[C@H](/N=C/c2cc(Cl)cc(Cl)c2[O-])C1=O ZINC000833335951 601178089 /nfs/dbraw/zinc/17/80/89/601178089.db2.gz HFNGXXJNFFVMEY-QSEIOMAKSA-N -2 0 399.255 3.683 20 30 GHEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cccc(F)c1C(=O)[O-] ZINC000825967652 601860975 /nfs/dbraw/zinc/86/09/75/601860975.db2.gz XWOYKQUOGBREPP-NSHDSACASA-N -2 0 394.449 3.576 20 30 GHEDRL C[C@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)cc1 ZINC000181771600 841666572 /nfs/dbraw/zinc/66/65/72/841666572.db2.gz UKYUIMXSQALHCL-LLVKDONJSA-N -2 0 378.837 3.591 20 30 GHEDRL Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1SC[C@H](C)C#N ZINC000517434464 851957418 /nfs/dbraw/zinc/95/74/18/851957418.db2.gz RTKSXHJCDMZKEZ-SNVBAGLBSA-N -2 0 396.515 3.807 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(F)c1 ZINC000489760011 852589363 /nfs/dbraw/zinc/58/93/63/852589363.db2.gz BRGYPWYOOVFCAO-LLVKDONJSA-N -2 0 394.449 3.719 20 30 GHEDRL N#Cc1cccc(Cl)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC001194009854 871430104 /nfs/dbraw/zinc/43/01/04/871430104.db2.gz BHIWLDFZEHLGEN-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL C[C@H](C#N)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)cc1 ZINC001194010974 871431300 /nfs/dbraw/zinc/43/13/00/871431300.db2.gz PSMYTOOVYWKVKA-SECBINFHSA-N -2 0 382.800 3.605 20 30 GHEDRL C=C(C)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Br ZINC001196043101 872851727 /nfs/dbraw/zinc/85/17/27/872851727.db2.gz UXYUOOADBVDZAW-UHFFFAOYSA-N -2 0 396.262 3.981 20 30 GHEDRL COc1cc(/C=C/C(=O)c2ccc([O-])c(Cl)c2)ccc1OCCC(=O)[O-] ZINC000768752768 873555547 /nfs/dbraw/zinc/55/55/47/873555547.db2.gz OYKHINNKHNYMBJ-GORDUTHDSA-N -2 0 376.792 3.804 20 30 GHEDRL CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2cc(F)cc(Cl)c2[O-])C1=O ZINC000768920995 873690535 /nfs/dbraw/zinc/69/05/35/873690535.db2.gz KHPZMDALWCXKGM-SFHVURJKSA-N -2 0 399.850 3.501 20 30 GHEDRL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c(Cl)cc2C#N)cc1C(=O)[O-] ZINC001184702761 913370011 /nfs/dbraw/zinc/37/00/11/913370011.db2.gz BZDFZRIRKQDTPQ-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL N#Cc1c2ccccc2sc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC001192110599 918415753 /nfs/dbraw/zinc/41/57/53/918415753.db2.gz YZHRHADXRLGVGL-UHFFFAOYSA-N -2 0 386.454 3.591 20 30 GHEDRL O=C([O-])COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1Br ZINC000757476792 929714722 /nfs/dbraw/zinc/71/47/22/929714722.db2.gz ZYQVDKJIQLMWNE-FNORWQNLSA-N -2 0 377.190 3.514 20 30 GHEDRL C=C[C@H](CCCC)Oc1c([O-])cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43 ZINC001227579994 1032470324 /nfs/dbraw/zinc/47/03/24/1032470324.db2.gz DGTPLPIVFFXATB-SECBINFHSA-N -2 0 398.367 3.731 20 30 GHEDRL O=C([O-])COc1ccc(N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1Cl ZINC000833255127 604793472 /nfs/dbraw/zinc/79/34/72/604793472.db2.gz YRKVMAHFMGRUEU-UHFFFAOYSA-N -2 0 385.159 3.821 20 30 GHEDRL Cc1nc(NC(=O)[O-])sc1C([O-])=C(C#N)c1nc2ccccc2n1C(F)F ZINC000833913462 605972504 /nfs/dbraw/zinc/97/25/04/605972504.db2.gz CRHGVEHYXCXZAU-MRVPVSSYSA-N -2 0 391.359 3.776 20 30 GHEDRL CCOc1ccc(S(=O)(=O)[N-]c2c(C#N)ccc3ccccc32)cc1C(=O)[O-] ZINC001192639014 870583795 /nfs/dbraw/zinc/58/37/95/870583795.db2.gz JMBBDKZIMSSXEV-UHFFFAOYSA-N -2 0 396.424 3.609 20 30 GHEDRL N#Cc1ccsc1[N-]S(=O)(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 ZINC001196068443 872859407 /nfs/dbraw/zinc/85/94/07/872859407.db2.gz QLXZZBXTQQBLID-UHFFFAOYSA-N -2 0 384.438 3.786 20 30 GHEDRL CC(C)(C)c1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(CC#N)c1 ZINC000451114892 877381527 /nfs/dbraw/zinc/38/15/27/877381527.db2.gz MUDNUJVJYBMVJT-UHFFFAOYSA-N -2 0 378.475 3.611 20 30 GHEDRL Cc1cc(S(=O)(=O)[N-]c2ccccc2SCCC#N)sc1C(=O)[O-] ZINC000609379374 883123263 /nfs/dbraw/zinc/12/32/63/883123263.db2.gz FHYPHRPKWSLKDQ-UHFFFAOYSA-N -2 0 382.488 3.561 20 30 GHEDRL Cc1ccc(S(=O)(=O)[N-]c2oc(-c3ccccc3)cc2C#N)cc1C(=O)[O-] ZINC001184665196 913354051 /nfs/dbraw/zinc/35/40/51/913354051.db2.gz ZZVLRTJTTMMKKQ-UHFFFAOYSA-N -2 0 382.397 3.626 20 30 GHEDRL CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1cccc(O[C@H](C)C(=O)[O-])c1 ZINC000814690238 893097765 /nfs/dbraw/zinc/09/77/65/893097765.db2.gz ZTVNEDTYEHPBPR-LLVKDONJSA-N -2 0 376.796 3.726 20 30 GHEDRL O=C([O-])CCCOc1ccc(C/N=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000739682592 909610667 /nfs/dbraw/zinc/61/06/67/909610667.db2.gz ZNDDVNJJPKPTHQ-JAIQZWGSSA-N -2 0 392.795 3.817 20 30 GHEDRL CC(C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c(C#N)c1 ZINC001188312649 915879036 /nfs/dbraw/zinc/87/90/36/915879036.db2.gz VAXZDBJBQMMRDS-UHFFFAOYSA-N -2 0 378.837 3.834 20 30 GHEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Oc2cccc(C#N)c2)cc1 ZINC000467751564 929373119 /nfs/dbraw/zinc/37/31/19/929373119.db2.gz HHKJWMXAVZCUCB-UHFFFAOYSA-N -2 0 398.396 3.751 20 30 GHEDRL CC(C)(C)c1ccc(-c2noc(-c3cc(S(=O)(=O)[O-])ccc3[O-])n2)c(C#N)c1 ZINC001215454067 1029216220 /nfs/dbraw/zinc/21/62/20/1029216220.db2.gz GOZOOTQUNWWURG-UHFFFAOYSA-N -2 0 399.428 3.525 20 30 GHEDRL CC(CCc1ccc(O[C@H](C)C(=O)[O-])cc1)N=Nc1ccc(CC(=O)[O-])cc1 ZINC000848415159 1057074533 /nfs/dbraw/zinc/07/45/33/1057074533.db2.gz YCHDUPWPDVSCTG-OAHLLOKOSA-N -2 0 384.432 3.586 20 30 GHEDRL C=CCOc1cccc([N-]S(=O)(=O)c2c3ccccc3sc2C(=O)[O-])c1 ZINC000736114092 600052675 /nfs/dbraw/zinc/05/26/75/600052675.db2.gz MTTAGLNTLUSGBI-UHFFFAOYSA-N -2 0 389.454 3.965 20 30 GHEDRL Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1S[C@H](C)CC#N ZINC000521328311 857860533 /nfs/dbraw/zinc/86/05/33/857860533.db2.gz NANKDKWTOMPCTL-SNVBAGLBSA-N -2 0 396.515 3.950 20 30 GHEDRL Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1S[C@@H](C)CC#N ZINC000521328310 857860869 /nfs/dbraw/zinc/86/08/69/857860869.db2.gz NANKDKWTOMPCTL-JTQLQIEISA-N -2 0 396.515 3.950 20 30 GHEDRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1oc(-c2ccccc2)cc1C#N ZINC001185875492 914135622 /nfs/dbraw/zinc/13/56/22/914135622.db2.gz CEMUMPXHSQQIAH-UHFFFAOYSA-N -2 0 382.397 3.626 20 30 GHEDRL N#Cc1c(Cl)c(Cl)ccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC001192141683 918476912 /nfs/dbraw/zinc/47/69/12/918476912.db2.gz GCUSVRRVOIPEJQ-UHFFFAOYSA-N -2 0 399.255 3.683 20 30 GHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccccc2OCc2cccnc2)c1 ZINC000757473021 929713732 /nfs/dbraw/zinc/71/37/32/929713732.db2.gz MGPIHDXXDUCPEJ-VQHVLOKHSA-N -2 0 375.380 3.961 20 30 GHEDRL Cc1c2cc(C(=O)/C=C/c3cc([O-])ccc3[N+](=O)[O-])cnc2sc1C(=O)[O-] ZINC000832853527 979050660 /nfs/dbraw/zinc/05/06/60/979050660.db2.gz IPEGSGVACNEWLH-GORDUTHDSA-N -2 0 384.369 3.813 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000518742079 600682141 /nfs/dbraw/zinc/68/21/41/600682141.db2.gz TZSWXYHRMSIXQB-SNVBAGLBSA-N -2 0 382.488 3.641 20 30 GHEDRL Cc1c(Cl)ccc(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000614325717 843992010 /nfs/dbraw/zinc/99/20/10/843992010.db2.gz GQRJGUHIQOIHSS-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL N#Cc1c(Cl)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC001194011999 871431573 /nfs/dbraw/zinc/43/15/73/871431573.db2.gz UXYMWOIDTRQDOT-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#Cc1cc(Cl)cc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)c1 ZINC001194011690 871431958 /nfs/dbraw/zinc/43/19/58/871431958.db2.gz LQMZOYPXHADWRJ-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL CC(=NNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1sccc1[O-] ZINC000769792904 874293387 /nfs/dbraw/zinc/29/33/87/874293387.db2.gz WUMKFFOHFZLYKH-UHFFFAOYSA-N -2 0 394.503 3.547 20 30 GHEDRL COc1sc(/C=C\C(=O)c2cc(C(=O)[O-])ccc2[O-])cc1Br ZINC000746519294 875576140 /nfs/dbraw/zinc/57/61/40/875576140.db2.gz BOEKRVHQDIQFER-HYXAFXHYSA-N -2 0 383.219 3.819 20 30 GHEDRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)c(Cl)cc1C#N ZINC001185919244 914200598 /nfs/dbraw/zinc/20/05/98/914200598.db2.gz XASCQMKXIVVJFK-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL COc1ccc(-c2nc(SCc3cc(C)c(C(=O)[O-])o3)[n-]c(=O)c2C#N)cc1 ZINC001599470816 998448034 /nfs/dbraw/zinc/44/80/34/998448034.db2.gz YNFGXSVUSULBOS-UHFFFAOYSA-N -2 0 397.412 3.621 20 30 GHEDRL C[C@H](Oc1cc(O)cc([O-])c1C(=O)/C=C/c1ccc(O)c(O)c1)C1=CC=C[CH]1 ZINC001230675829 1034174336 /nfs/dbraw/zinc/17/43/36/1034174336.db2.gz YMLNSYBAIRMWAI-XOVSCCBYSA-N -2 0 379.388 3.873 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccc(CC(=O)[O-])cc1 ZINC000481984506 600629145 /nfs/dbraw/zinc/62/91/45/600629145.db2.gz UYIZGHLWCYIWKJ-ZDUSSCGKSA-N -2 0 390.486 3.509 20 30 GHEDRL N#Cc1ccc(C(=O)[O-])nc1/C=C\c1ccc(OCc2occc2C(=O)[O-])cc1 ZINC000521719836 858271340 /nfs/dbraw/zinc/27/13/40/858271340.db2.gz KXTASDMWCWZZHJ-CLTKARDFSA-N -2 0 390.351 3.692 20 30 GHEDRL Cc1cccc(C#N)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC001192430742 870358741 /nfs/dbraw/zinc/35/87/41/870358741.db2.gz ZRTNLYHHYDSKBV-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL N#Cc1c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)sc2c1CCCC2 ZINC001188272480 915865982 /nfs/dbraw/zinc/86/59/82/915865982.db2.gz DKIFZCCCABNRKN-UHFFFAOYSA-N -2 0 396.877 3.651 20 30 GHEDRL CC(C)(C)[C@@H](C(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2F)cc1 ZINC001190656135 917486016 /nfs/dbraw/zinc/48/60/16/917486016.db2.gz UDRLWBXUKIVSBV-QGZVFWFLSA-N -2 0 390.436 3.712 20 30 GHEDRL COc1cc(/C=C\C(=O)c2cc(C(=O)[O-])ccc2[O-])ccc1OCC(F)(F)F ZINC000757473811 929713432 /nfs/dbraw/zinc/71/34/32/929713432.db2.gz PYABQBYGRHOVAF-DJWKRKHSSA-N -2 0 396.317 3.936 20 30 GHEDRL C=CC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F ZINC001588771519 984140303 /nfs/dbraw/zinc/14/03/03/984140303.db2.gz WYBRDWGVZFHMQD-ZWNOBZJWSA-N -2 0 375.849 3.591 20 30 GHEDRL O=C([O-])c1ccc(-c2ccc(C=Nn3c(=O)c4ccccc4[n-]c3=S)o2)cc1 ZINC000738678037 599736631 /nfs/dbraw/zinc/73/66/31/599736631.db2.gz CDKHYULCCHVLHC-UHFFFAOYSA-N -2 0 391.408 3.526 20 30 GHEDRL O=C([O-])C[C@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)cc1 ZINC000738564279 600494965 /nfs/dbraw/zinc/49/49/65/600494965.db2.gz VXTMFZQILMVLHA-RMNBPEERSA-N -2 0 393.193 3.698 20 30 GHEDRL Cc1c2cc(C(=O)/C=C/c3cccc(OCC(=O)[O-])c3)cnc2sc1C(=O)[O-] ZINC000738293284 600615328 /nfs/dbraw/zinc/61/53/28/600615328.db2.gz YHIIWXWUSHNSQI-AATRIKPKSA-N -2 0 397.408 3.662 20 30 GHEDRL N#CC(=C([O-])c1csc(CNC(=O)[O-])n1)c1nc(-c2ccccc2)cs1 ZINC000740303149 602728088 /nfs/dbraw/zinc/72/80/88/602728088.db2.gz HEGQHFLSHXISTH-LLVKDONJSA-N -2 0 384.442 3.524 20 30 GHEDRL O=C([O-])c1ccoc1COc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1 ZINC000730945196 861364747 /nfs/dbraw/zinc/36/47/47/861364747.db2.gz AJGLBMXAKCBQOY-UHFFFAOYSA-N -2 0 380.356 3.701 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])c(F)c1 ZINC000489760018 852589268 /nfs/dbraw/zinc/58/92/68/852589268.db2.gz BRGYPWYOOVFCAO-NSHDSACASA-N -2 0 394.449 3.719 20 30 GHEDRL O=P([O-])([O-])OCCNc1ccc(N=C(c2ccccc2)c2ccccc2)nc1 ZINC001168595216 857970510 /nfs/dbraw/zinc/97/05/10/857970510.db2.gz HECLCIKFJBKOBR-UHFFFAOYSA-N -2 0 397.371 3.772 20 30 GHEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1ccc(Br)cc1Cl ZINC001184781648 913429774 /nfs/dbraw/zinc/42/97/74/913429774.db2.gz RYVUGNNIHUNORQ-UHFFFAOYSA-N -2 0 393.671 3.542 20 30 GHEDRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1C#N ZINC001185914569 914197962 /nfs/dbraw/zinc/19/79/62/914197962.db2.gz RWBOMKOIDVJJHV-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL CC(C)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c(C#N)c1 ZINC001187582164 915375496 /nfs/dbraw/zinc/37/54/96/915375496.db2.gz OXZIBVXLMPINFE-UHFFFAOYSA-N -2 0 378.837 3.834 20 30 GHEDRL O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)CC/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000016405854 919429948 /nfs/dbraw/zinc/42/99/48/919429948.db2.gz HGVHBKXQJSURTD-FNCQTZNRSA-N -2 0 382.328 3.744 20 30 GHEDRL C=CCOc1cccc([N-]S(=O)(=O)c2sc(C(=O)[O-])c(Cl)c2C)c1 ZINC001588877488 984454009 /nfs/dbraw/zinc/45/40/09/984454009.db2.gz SXXFYOOOIYXPAR-UHFFFAOYSA-N -2 0 387.866 3.774 20 30 GHEDRL Cc1sc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)c(C#N)c1C ZINC001259213016 1045013911 /nfs/dbraw/zinc/01/39/11/1045013911.db2.gz GHICCJILEKXTLE-UHFFFAOYSA-N -2 0 388.829 3.528 20 30 GHEDRL CC(CCc1ccc(O[C@@H](C)C(=O)[O-])cc1)N=Nc1ccc(CC(=O)[O-])cc1 ZINC000848415158 1057074351 /nfs/dbraw/zinc/07/43/51/1057074351.db2.gz YCHDUPWPDVSCTG-HNNXBMFYSA-N -2 0 384.432 3.586 20 30 GHEDRL Cc1cc(Oc2ccc(C#N)cc2)ccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000738474514 599738957 /nfs/dbraw/zinc/73/89/57/599738957.db2.gz MYEQUMFHLDKJKI-UHFFFAOYSA-N -2 0 398.396 3.751 20 30 GHEDRL O=C1/C(=C/c2cc(F)c([O-])c(F)c2)COC/C1=C\c1cc(F)c([O-])c(F)c1 ZINC000255307683 841400466 /nfs/dbraw/zinc/40/04/66/841400466.db2.gz BNMYRCXZHMEFJL-NJDSBKIZSA-N -2 0 380.293 3.721 20 30 GHEDRL Cc1cc(C)c([N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)c(C(=O)[O-])c1 ZINC000548197168 841993905 /nfs/dbraw/zinc/99/39/05/841993905.db2.gz YALAGYWCKCBGEX-UHFFFAOYSA-N -2 0 398.362 3.693 20 30 GHEDRL C[C@@H](Sc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(=O)[O-] ZINC000504696572 850243005 /nfs/dbraw/zinc/24/30/05/850243005.db2.gz YWTOWOIQDCLFNB-SNVBAGLBSA-N -2 0 396.877 3.578 20 30 GHEDRL N#Cc1ccc([O-])c([N-]S(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)c1 ZINC000176512302 881361653 /nfs/dbraw/zinc/36/16/53/881361653.db2.gz HUCDIHGVXLDAMT-UHFFFAOYSA-N -2 0 392.383 3.594 20 30 GHEDRL CC(C)c1csc(C(C#N)=C([O-])c2ccc(C[N-]C(=O)C(F)(F)F)o2)n1 ZINC000860580419 884822409 /nfs/dbraw/zinc/82/24/09/884822409.db2.gz AMBCTCYPECBZAO-SNVBAGLBSA-N -2 0 385.367 3.528 20 30 GHEDRL O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)CC/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000206385851 913119717 /nfs/dbraw/zinc/11/97/17/913119717.db2.gz HGVHBKXQJSURTD-MFUUIURDSA-N -2 0 382.328 3.744 20 30 GHEDRL COc1cc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2[O-])ccc1OCC(F)(F)F ZINC000757473817 929713771 /nfs/dbraw/zinc/71/37/71/929713771.db2.gz PYABQBYGRHOVAF-GORDUTHDSA-N -2 0 396.317 3.936 20 30 GHEDRL CCc1oc(C)c([O-])c1Oc1c([O-])ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC001233813791 1039635922 /nfs/dbraw/zinc/63/59/22/1039635922.db2.gz LJNMITDQSPCLHY-NSHDSACASA-N -2 0 394.379 3.859 20 30 GHEDRL N#CCCSc1ccc(C(F)(F)F)cc1[N-]C(=S)NCCCC(=O)[O-] ZINC000739076503 599806296 /nfs/dbraw/zinc/80/62/96/599806296.db2.gz XLGVWIDRSCRCKL-UHFFFAOYSA-N -2 0 391.440 3.862 20 30 GHEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000736201193 599838471 /nfs/dbraw/zinc/83/84/71/599838471.db2.gz GZXRNRUERBPDKG-LLVKDONJSA-N -2 0 394.449 3.576 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000736545976 599974010 /nfs/dbraw/zinc/97/40/10/599974010.db2.gz UIVOPWHSVKDNDR-SNVBAGLBSA-N -2 0 382.488 3.641 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])s1 ZINC000736544732 599974218 /nfs/dbraw/zinc/97/42/18/599974218.db2.gz KHKAILIAVYSAMP-SNVBAGLBSA-N -2 0 382.488 3.641 20 30 GHEDRL O=C([O-])C[C@@H](/N=C\c1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)cc1 ZINC000738564278 600494885 /nfs/dbraw/zinc/49/48/85/600494885.db2.gz VXTMFZQILMVLHA-BBSXFRJVSA-N -2 0 393.193 3.698 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccc(CC(=O)[O-])cc1 ZINC000481984504 600628986 /nfs/dbraw/zinc/62/89/86/600628986.db2.gz UYIZGHLWCYIWKJ-CYBMUJFWSA-N -2 0 390.486 3.509 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1 ZINC000485288822 605164498 /nfs/dbraw/zinc/16/44/98/605164498.db2.gz JKJBTIROBYVEKZ-LLVKDONJSA-N -2 0 394.449 3.719 20 30 GHEDRL N#CC(=C([O-])c1csc(Cc2ccc(NC(=O)[O-])cc2)n1)c1ccccn1 ZINC000833959856 605586333 /nfs/dbraw/zinc/58/63/33/605586333.db2.gz DJJOSJMJURAEDW-CQSZACIVSA-N -2 0 378.413 3.709 20 30 GHEDRL O=C1/C(=C\c2ccc([N+](=O)[O-])c([O-])c2)CC/C1=C/c1ccc([N+](=O)[O-])c([O-])c1 ZINC000748146958 838815010 /nfs/dbraw/zinc/81/50/10/838815010.db2.gz CHJSAVBSRKYEOB-PVRNWPCDSA-N -2 0 382.328 3.744 20 30 GHEDRL C=C(C)COc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2C)c1 ZINC000512785944 845517599 /nfs/dbraw/zinc/51/75/99/845517599.db2.gz RGRSRPYCXSJCOX-UHFFFAOYSA-N -2 0 375.446 3.757 20 30 GHEDRL Cc1coc([N-]S(=O)(=O)c2ccc(-c3cccc(C(=O)[O-])c3)cc2)c1C#N ZINC001196076134 872866141 /nfs/dbraw/zinc/86/61/41/872866141.db2.gz JZFKFTCHQBCOSB-UHFFFAOYSA-N -2 0 382.397 3.626 20 30 GHEDRL COc1cc(/C=C\C(=O)c2cc(Cl)ccc2[O-])ccc1OCCC(=O)[O-] ZINC000763372749 889009488 /nfs/dbraw/zinc/00/94/88/889009488.db2.gz FRFKQAGQVOREAA-DJWKRKHSSA-N -2 0 376.792 3.804 20 30 GHEDRL N#Cc1ccc2ccccc2c1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC001192131626 918431532 /nfs/dbraw/zinc/43/15/32/918431532.db2.gz DHNJUUOYMMOQTH-UHFFFAOYSA-N -2 0 380.425 3.529 20 30 GHEDRL CC(CCc1ccc(O[C@@H](C)C(=O)[O-])cc1)N=Nc1ccc(C(=O)[O-])c(F)c1 ZINC000835008607 1021767371 /nfs/dbraw/zinc/76/73/71/1021767371.db2.gz HXLMRUUBQCGSRT-ZDUSSCGKSA-N -2 0 388.395 3.796 20 30 GHEDRL C[C@@H](Oc1cc(O)cc([O-])c1C(=O)/C=C/c1ccc(O)c(O)c1)C1=CC=C[CH]1 ZINC001230675828 1034174026 /nfs/dbraw/zinc/17/40/26/1034174026.db2.gz YMLNSYBAIRMWAI-BUUCAEBMSA-N -2 0 379.388 3.873 20 30 GHEDRL N#CCCCOc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2Cl)c1 ZINC000489744926 852566051 /nfs/dbraw/zinc/56/60/51/852566051.db2.gz XZVPNSJAQKCYAB-UHFFFAOYSA-N -2 0 394.836 3.522 20 30 GHEDRL O=C([O-])c1csc(/C=C2\CSC/C(=C\c3cc(C(=O)[O-])cs3)C2=O)c1 ZINC000765827575 855363842 /nfs/dbraw/zinc/36/38/42/855363842.db2.gz WRHUVNKWVLKSCP-UVEKSMONSA-N -2 0 392.479 3.989 20 30 GHEDRL Cc1cc(S(=O)(=O)[N-]c2ccc(OC(C)(C)C)c(C#N)c2)sc1C(=O)[O-] ZINC000451079906 877317955 /nfs/dbraw/zinc/31/79/55/877317955.db2.gz BFGMJAWONYZOOP-UHFFFAOYSA-N -2 0 394.474 3.605 20 30 GHEDRL O=C([O-])c1ccc(C(=O)/C=C\c2ccccc2OCc2cccnc2)c([O-])c1 ZINC000806561053 884813139 /nfs/dbraw/zinc/81/31/39/884813139.db2.gz RBBNSKFIFZHZKB-NTMALXAHSA-N -2 0 375.380 3.961 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cccc(CC(=O)[O-])c1 ZINC000569775258 898945805 /nfs/dbraw/zinc/94/58/05/898945805.db2.gz AJOXMNCKVYEILW-CYBMUJFWSA-N -2 0 390.486 3.509 20 30 GHEDRL Cc1c(N=NC(C)CCc2ccc(O[C@@H](C)C(=O)[O-])cc2)cccc1C(=O)[O-] ZINC000844622531 901085499 /nfs/dbraw/zinc/08/54/99/901085499.db2.gz FMWYMWDNMDBRBS-HNNXBMFYSA-N -2 0 384.432 3.966 20 30 GHEDRL CCOC(=O)CCCc1ccc(C#N)cc1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176244398 908003679 /nfs/dbraw/zinc/00/36/79/908003679.db2.gz KSYPOHLBOYAXNX-UHFFFAOYSA-N -2 0 396.399 3.584 20 30 GHEDRL N#Cc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc3[n-]c(=S)sc3c2)c1 ZINC001190969594 917672557 /nfs/dbraw/zinc/67/25/57/917672557.db2.gz DRGJPIZFGRFQKU-UHFFFAOYSA-N -2 0 381.891 3.911 20 30 GHEDRL O=C([O-])COc1ccc(/C=C\C(=O)c2ccccc2[O-])cc1Br ZINC000757476791 929714602 /nfs/dbraw/zinc/71/46/02/929714602.db2.gz ZYQVDKJIQLMWNE-ALCCZGGFSA-N -2 0 377.190 3.514 20 30 GHEDRL COc1cc(C#N)c(F)cc1[N-]S(=O)(=O)c1cc(Cl)c([O-])c(Cl)c1 ZINC001260877168 1045734470 /nfs/dbraw/zinc/73/44/70/1045734470.db2.gz QEOMBULKSZJGOR-UHFFFAOYSA-N -2 0 391.207 3.519 20 30 GHEDRL O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000740053932 600153845 /nfs/dbraw/zinc/15/38/45/600153845.db2.gz LSXDAGLWRJVWOX-ICFKLBPISA-N -2 0 387.779 3.550 20 30 GHEDRL O=C([O-])COc1ccc(/C=C\C(=O)c2ccc([O-])c(F)c2)cc1Br ZINC000255071695 837554899 /nfs/dbraw/zinc/55/48/99/837554899.db2.gz BYNPGJUBKRXECY-RJRFIUFISA-N -2 0 395.180 3.653 20 30 GHEDRL CCn1c(=O)c2ccc(C([O-])=C(C#N)c3nc(C(C)C)cs3)cc2[n-]c1=S ZINC000177776150 839718942 /nfs/dbraw/zinc/71/89/42/839718942.db2.gz JCPJMQANPBCAEV-CYBMUJFWSA-N -2 0 398.513 3.775 20 30 GHEDRL C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)cc1 ZINC000181771578 841666829 /nfs/dbraw/zinc/66/68/29/841666829.db2.gz UKYUIMXSQALHCL-NSHDSACASA-N -2 0 378.837 3.591 20 30 GHEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc([C@@H](C#N)c2ccccc2)cc1 ZINC000746054284 869983699 /nfs/dbraw/zinc/98/36/99/869983699.db2.gz QBDOVKHLXBUWGO-KRWDZBQOSA-N -2 0 396.424 3.743 20 30 GHEDRL Cc1cc(C#N)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC001192398726 870371074 /nfs/dbraw/zinc/37/10/74/870371074.db2.gz VSOGCTSVCHHBFN-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL N#Cc1ccc([N-]S(=O)(=O)c2ccc(-c3cccc(C(=O)[O-])c3)cc2)s1 ZINC001196074830 872863895 /nfs/dbraw/zinc/86/38/95/872863895.db2.gz IBJGBUJCTGOSBP-UHFFFAOYSA-N -2 0 384.438 3.786 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cccc(CC(=O)[O-])c1 ZINC000569775260 898945833 /nfs/dbraw/zinc/94/58/33/898945833.db2.gz AJOXMNCKVYEILW-ZDUSSCGKSA-N -2 0 390.486 3.509 20 30 GHEDRL N#Cc1c(F)c(Cl)ccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC001188322942 915887522 /nfs/dbraw/zinc/88/75/22/915887522.db2.gz KOJXXWFSMZUSED-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#Cc1ccc(Cl)c(S(=O)(=O)[N-]c2c(Cl)c(F)[n-]c(=O)c2Cl)c1 ZINC001190937415 917650135 /nfs/dbraw/zinc/65/01/35/917650135.db2.gz JYCSYXNVDMDIRM-UHFFFAOYSA-N -2 0 396.614 3.559 20 30 GHEDRL O=C([O-])COc1cccc(/C=C/C(=O)c2cc(Br)cc(F)c2[O-])c1 ZINC000783712760 931626661 /nfs/dbraw/zinc/62/66/61/931626661.db2.gz MILMFYUZICXLFA-SNAWJCMRSA-N -2 0 395.180 3.653 20 30 GHEDRL CC(C)(C#N)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)cc1 ZINC000195197637 1032197561 /nfs/dbraw/zinc/19/75/61/1032197561.db2.gz JZMWIXCVGQYXGV-UHFFFAOYSA-N -2 0 396.827 3.779 20 30 GHEDRL N#Cc1ccc(-c2ccccc2[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC001260216611 1045417482 /nfs/dbraw/zinc/41/74/82/1045417482.db2.gz QOXXYCPHGYWLFY-UHFFFAOYSA-N -2 0 396.399 3.863 20 30 GHEDRL CC(C)c1nc(-c2nnn[n-]2)c(N=NC(C)c2ccc(Cl)c(Cl)c2[O-])o1 ZINC000735451266 598493798 /nfs/dbraw/zinc/49/37/98/598493798.db2.gz WBLKXHJHTLSVLV-UHFFFAOYSA-N -2 0 396.238 3.827 20 30 GHEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000438772266 852830724 /nfs/dbraw/zinc/83/07/24/852830724.db2.gz MZOTZZPZKBTMGG-NSHDSACASA-N -2 0 394.449 3.576 20 30 GHEDRL O=C([O-])c1ccc(C(=O)/C=C/c2ccc(OCc3ccncc3)cc2)c([O-])c1 ZINC000806558426 884811287 /nfs/dbraw/zinc/81/12/87/884811287.db2.gz CDBCJSBCXPBXDB-FPYGCLRLSA-N -2 0 375.380 3.961 20 30 GHEDRL Cc1ccc(S(=O)(=O)[N-]c2c(Cl)cc(Cl)cc2C#N)cc1C(=O)[O-] ZINC001184696530 913363448 /nfs/dbraw/zinc/36/34/48/913363448.db2.gz ZFQSFCFLBKUCAB-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL N#Cc1cc(Cl)cc(Cl)c1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC001192139289 918473016 /nfs/dbraw/zinc/47/30/16/918473016.db2.gz NGYJWVIMYHMJDB-UHFFFAOYSA-N -2 0 399.255 3.683 20 30 GHEDRL CC(CCc1ccc(O[C@H](C)C(=O)[O-])cc1)N=Nc1ccc(C(=O)[O-])c(F)c1 ZINC000835008606 1021766810 /nfs/dbraw/zinc/76/68/10/1021766810.db2.gz HXLMRUUBQCGSRT-CYBMUJFWSA-N -2 0 388.395 3.796 20 30 GHEDRL CC(CCc1ccc(OCCC(=O)[O-])cc1)N=Nc1ccc(C(=O)[O-])c(F)c1 ZINC000835008823 1021767533 /nfs/dbraw/zinc/76/75/33/1021767533.db2.gz JNKAAJGFIOQWCY-UHFFFAOYSA-N -2 0 388.395 3.798 20 30 GHEDRL N#Cc1cc(Cl)cc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)c1 ZINC001259220170 1045017230 /nfs/dbraw/zinc/01/72/30/1045017230.db2.gz XWCWLELLUPQECS-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#CCCSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000730997805 599838662 /nfs/dbraw/zinc/83/86/62/599838662.db2.gz VGCAASZIVVUNAC-UHFFFAOYSA-N -2 0 396.877 3.845 20 30 GHEDRL COc1ccc(-c2nc(SCc3ccc(C(=O)[O-])s3)[n-]c(=O)c2C#N)cc1 ZINC000832129834 601849204 /nfs/dbraw/zinc/84/92/04/601849204.db2.gz MUMSTZZSRHLBMY-UHFFFAOYSA-N -2 0 399.453 3.781 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cccc(F)c1C(=O)[O-] ZINC000827217608 601861278 /nfs/dbraw/zinc/86/12/78/601861278.db2.gz GQTZGAWRUKKEFW-NSHDSACASA-N -2 0 394.449 3.719 20 30 GHEDRL COc1ccc(-c2nc(SCc3ccsc3C(=O)[O-])[n-]c(=O)c2C#N)cc1 ZINC000832129594 601891896 /nfs/dbraw/zinc/89/18/96/601891896.db2.gz DYEFWGUTJPTUDV-UHFFFAOYSA-N -2 0 399.453 3.781 20 30 GHEDRL CC[C@H](Cc1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1)C(=O)[O-] ZINC000187047771 834994084 /nfs/dbraw/zinc/99/40/84/834994084.db2.gz WBBBYDZEJKDNJP-CQSZACIVSA-N -2 0 392.864 3.666 20 30 GHEDRL Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(OC(C)(C)C)c(C#N)c1 ZINC000571136266 853763072 /nfs/dbraw/zinc/76/30/72/853763072.db2.gz FKSYQXLIHONLGO-UHFFFAOYSA-N -2 0 394.474 3.605 20 30 GHEDRL CC(C)(C)c1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)c(C#N)c1 ZINC000446646396 870139196 /nfs/dbraw/zinc/13/91/96/870139196.db2.gz HBICSYDKRULQNF-UHFFFAOYSA-N -2 0 382.438 3.555 20 30 GHEDRL N#Cc1cc(F)ccc1S(=O)(=O)[N-]c1cc(Cl)c(Cl)c(C(=O)[O-])c1 ZINC000464843915 874618679 /nfs/dbraw/zinc/61/86/79/874618679.db2.gz ZSCJATHQVDWJBT-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL CCCCCCCCCCS(=O)(=O)[N-]c1cccc2c(=O)[nH][nH]c(=O)c12 ZINC001201836310 875897364 /nfs/dbraw/zinc/89/73/64/875897364.db2.gz WXLJBYMTZVCFDB-UHFFFAOYSA-N -2 0 381.498 3.923 20 30 GHEDRL N#Cc1c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)sc2ccccc21 ZINC001187548625 915345961 /nfs/dbraw/zinc/34/59/61/915345961.db2.gz SZUXQSBFEBJBDN-UHFFFAOYSA-N -2 0 392.845 3.925 20 30 GHEDRL N#Cc1ccc2ccccc2c1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC001187579059 915374475 /nfs/dbraw/zinc/37/44/75/915374475.db2.gz LMDNZJGQSZGOOT-UHFFFAOYSA-N -2 0 386.816 3.864 20 30 GHEDRL N#Cc1cc(Cl)c(Cl)cc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC001192145616 918438693 /nfs/dbraw/zinc/43/86/93/918438693.db2.gz NWFFDHBSMXQNTO-UHFFFAOYSA-N -2 0 399.255 3.683 20 30 GHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2ccc(OCc3ccncc3)cc2)c1 ZINC000757472987 929713955 /nfs/dbraw/zinc/71/39/55/929713955.db2.gz LXVUDJSNRKOKJA-CLTKARDFSA-N -2 0 375.380 3.961 20 30 GHEDRL O=C([O-])COc1ccc(/C=C\C(=O)c2ccc(F)cc2[O-])cc1Br ZINC000757475465 929714551 /nfs/dbraw/zinc/71/45/51/929714551.db2.gz KNXIUMJWZYINCK-KTAJNNJTSA-N -2 0 395.180 3.653 20 30 GHEDRL CC#CC[C@@H](CC)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1 ZINC001227463019 1032430043 /nfs/dbraw/zinc/43/00/43/1032430043.db2.gz ROFMADFBMIKYOL-CQSZACIVSA-N -2 0 396.395 3.853 20 30 GHEDRL C=CC[C@@H](Oc1c([O-])cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43)C(C)C ZINC001227580213 1032471021 /nfs/dbraw/zinc/47/10/21/1032471021.db2.gz JZADDBFLASKNQF-CYBMUJFWSA-N -2 0 398.367 3.587 20 30 GHEDRL C[C@H](Sc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C#N)cc1)C(=O)[O-] ZINC000551995716 878126521 /nfs/dbraw/zinc/12/65/21/878126521.db2.gz DRNORZSBZZZSTJ-JTQLQIEISA-N -2 0 396.877 3.578 20 30 GHEDRL C[C@](Cc1ccc(Cl)cc1)(NC(=O)C(F)(F)c1ccccc1C#N)C(=O)[O-] ZINC001592838526 979589235 /nfs/dbraw/zinc/58/92/35/979589235.db2.gz PEEJXFWWXRSGFN-GOSISDBHSA-N -2 0 392.789 3.506 20 30 GHEDRL CC(C)(C)c1[n-]n(CCOc2ccc(C(=O)[O-])cc2Cl)c(=O)c1CCC#N ZINC001590573433 990211430 /nfs/dbraw/zinc/21/14/30/990211430.db2.gz VIGISBBODBMEPB-UHFFFAOYSA-N -2 0 391.855 3.773 20 30 GHEDRL CCc1oc(C)c([O-])c1Oc1c([O-])cc(C(=O)c2ccc(C)cc2)cc1[N+](=O)[O-] ZINC001227701412 1032522124 /nfs/dbraw/zinc/52/21/24/1032522124.db2.gz FJNUSEHQZXFIGH-LBPRGKRZSA-N -2 0 397.383 3.828 20 30 GHEDRL C=CCc1ccc(NC(=O)C(C)(C)C)c(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)n1 ZINC001242160123 1035838509 /nfs/dbraw/zinc/83/85/09/1035838509.db2.gz CRWZFXRMIQBWAB-UHFFFAOYSA-N -2 0 382.416 3.858 20 30 GHEDRL N#Cc1c(F)cc(F)cc1[N-]S(=O)(=O)c1cc(Cl)c([O-])c(Cl)c1 ZINC001260878915 1045736145 /nfs/dbraw/zinc/73/61/45/1045736145.db2.gz ZCSGRTNLXGVSRU-UHFFFAOYSA-N -2 0 379.171 3.650 20 30 GHEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc(F)ccc1C(=O)[O-] ZINC000736202636 599838430 /nfs/dbraw/zinc/83/84/30/599838430.db2.gz PEYIYDZSVNCSJF-LLVKDONJSA-N -2 0 394.449 3.576 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000736544250 599974416 /nfs/dbraw/zinc/97/44/16/599974416.db2.gz CJUPESQFOLCAKB-LLVKDONJSA-N -2 0 394.449 3.719 20 30 GHEDRL Cc1cccc(S(=O)(=O)[N-]c2cc(Cl)c(Cl)c(C(=O)[O-])c2)c1C#N ZINC000485076682 856074804 /nfs/dbraw/zinc/07/48/04/856074804.db2.gz UJTZGVJQGGMCMD-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL CC(C)(C)c1cnc(C(C#N)=C([O-])c2ccc(C[N-]C(=O)C(F)(F)F)o2)s1 ZINC000860733113 884952046 /nfs/dbraw/zinc/95/20/46/884952046.db2.gz SUSIYNFLRSJWFJ-JTQLQIEISA-N -2 0 399.394 3.702 20 30 GHEDRL CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1cccc(O[C@@H](C)C(=O)[O-])c1 ZINC000814690239 893098206 /nfs/dbraw/zinc/09/82/06/893098206.db2.gz ZTVNEDTYEHPBPR-NSHDSACASA-N -2 0 376.796 3.726 20 30 GHEDRL CC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)c(C#N)c1 ZINC001260876854 1045732413 /nfs/dbraw/zinc/73/24/13/1045732413.db2.gz MNBAYYMMDXFNTN-UHFFFAOYSA-N -2 0 385.228 3.574 20 30 GHEDRL O=C([O-])C[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(Br)cc1 ZINC000738564280 600494680 /nfs/dbraw/zinc/49/46/80/600494680.db2.gz VXTMFZQILMVLHA-UHPUNMKFSA-N -2 0 393.193 3.698 20 30 GHEDRL O=C1/C(=C/c2cc(F)c([O-])c(F)c2)COC/C1=C/c1cc(F)c([O-])c(F)c1 ZINC000177927365 837406337 /nfs/dbraw/zinc/40/63/37/837406337.db2.gz BNMYRCXZHMEFJL-XUAHRNNFSA-N -2 0 380.293 3.721 20 30 GHEDRL CN1C/C(=C/c2cc(F)c([O-])c(F)c2)C(=O)/C(=C\c2cc(F)c([O-])c(F)c2)C1 ZINC000255838450 835920003 /nfs/dbraw/zinc/92/00/03/835920003.db2.gz AWLHMBPYEVFMDI-CWXBZEISSA-N -2 0 393.336 3.636 20 30 GHEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1 ZINC000485269362 856295790 /nfs/dbraw/zinc/29/57/90/856295790.db2.gz DLFQSIOVZPZLTL-LLVKDONJSA-N -2 0 394.449 3.576 20 30 GHEDRL CC(C)(C)c1cnc(C(C#N)=C([O-])c2ccc(C[N-]C(=O)C(F)(F)F)o2)s1 ZINC000860733116 884952982 /nfs/dbraw/zinc/95/29/82/884952982.db2.gz SUSIYNFLRSJWFJ-SNVBAGLBSA-N -2 0 399.394 3.702 20 30 GHEDRL N#Cc1cc(Cl)cc(Cl)c1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC001186183930 914347644 /nfs/dbraw/zinc/34/76/44/914347644.db2.gz OKOYNZQRFNSGGE-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL CC(CCc1ccc(OCC(=O)[O-])cc1)N=Nc1ccc(C(=O)[O-])c(Cl)c1 ZINC001592540289 978423646 /nfs/dbraw/zinc/42/36/46/978423646.db2.gz QICHEEIBABAKTK-UHFFFAOYSA-N -2 0 390.823 3.922 20 30 GHEDRL C#C[C@@H](C)Oc1c(NN=C2C=CC([O-])=CC2=O)cc(Cl)cc1S(=O)(=O)[O-] ZINC001231193665 1034455085 /nfs/dbraw/zinc/45/50/85/1034455085.db2.gz ZVRZCVYUPGNBPM-CUUZCIBOSA-N -2 0 396.808 3.814 20 30 GHEDRL N#Cc1c([N-]S(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)sc2c1CCC2 ZINC001260869085 1045724933 /nfs/dbraw/zinc/72/49/33/1045724933.db2.gz ZBKDZNHKVAIVKJ-UHFFFAOYSA-N -2 0 389.285 3.922 20 30 GHEDRL CCCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1Cl ZINC000489736931 600684681 /nfs/dbraw/zinc/68/46/81/600684681.db2.gz LVVLYOMIMBETQZ-UHFFFAOYSA-N -2 0 393.852 3.533 20 30 GHEDRL CCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C(C)C ZINC000511738203 840577509 /nfs/dbraw/zinc/57/75/09/840577509.db2.gz PKROOANNGJIYHD-UHFFFAOYSA-N -2 0 388.445 3.579 20 30 GHEDRL N#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)cc1Cl ZINC001193964936 871406406 /nfs/dbraw/zinc/40/64/06/871406406.db2.gz HZLYKUIKNNJDCO-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC001194011262 871432048 /nfs/dbraw/zinc/43/20/48/871432048.db2.gz XDOURHTVIAWGAG-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL Cc1oc([N-]S(=O)(=O)c2ccc(-c3cccc(C(=O)[O-])c3)cc2)c(C#N)c1C ZINC001196068473 872860011 /nfs/dbraw/zinc/86/00/11/872860011.db2.gz RYXMAEXPAITRME-UHFFFAOYSA-N -2 0 396.424 3.934 20 30 GHEDRL N#Cc1c([N-]S(=O)(=O)c2ccccc2C(=O)[O-])sc2cc(Cl)ccc21 ZINC001198740450 874591830 /nfs/dbraw/zinc/59/18/30/874591830.db2.gz GDAMIOVPRALXJZ-UHFFFAOYSA-N -2 0 392.845 3.925 20 30 GHEDRL O=C([O-])C(=O)/C(=C/c1cccc(C(=O)[O-])c1Cl)c1ccc2ccccc2n1 ZINC000787169148 877215838 /nfs/dbraw/zinc/21/58/38/877215838.db2.gz MRLSFYSBPYZRID-GXDHUFHOSA-N -2 0 381.771 3.781 20 30 GHEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1cc(Br)ccc1Cl ZINC001189725755 916885481 /nfs/dbraw/zinc/88/54/81/916885481.db2.gz CTSYFFZIMLPPBG-UHFFFAOYSA-N -2 0 393.671 3.542 20 30 GHEDRL O=C([O-])COc1ccc(/C=C\C(=O)c2cc(F)ccc2[O-])cc1Br ZINC000757468427 929712460 /nfs/dbraw/zinc/71/24/60/929712460.db2.gz VCSVOHGTYACIIL-RJRFIUFISA-N -2 0 395.180 3.653 20 30 GHEDRL C[C@@](Cc1ccc(Cl)cc1)(NC(=O)C(F)(F)c1ccccc1C#N)C(=O)[O-] ZINC001592838529 979589313 /nfs/dbraw/zinc/58/93/13/979589313.db2.gz PEEJXFWWXRSGFN-SFHVURJKSA-N -2 0 392.789 3.506 20 30 GHEDRL CCNc1ccc(C#N)cc1[N-]S(=O)(=O)c1sc(C(=O)[O-])c(Cl)c1C ZINC001596501376 984255046 /nfs/dbraw/zinc/25/50/46/984255046.db2.gz RPEDGWSMBXOYDJ-UHFFFAOYSA-N -2 0 399.881 3.512 20 30 GHEDRL Cc1c(C#N)cccc1[N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC001599974985 986074543 /nfs/dbraw/zinc/07/45/43/986074543.db2.gz NUDLFUUVIQVMAV-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL CCCCCCCCCCCCCCOC(=O)[C@H](O)COP(=O)([O-])[O-] ZINC001224696229 1031081813 /nfs/dbraw/zinc/08/18/13/1031081813.db2.gz ZRRDSYDSFYRIKS-MRXNPFEDSA-N -2 0 382.434 3.701 20 30 GHEDRL N#CC(=C([O-])c1ccc(CNC(=O)[O-])o1)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000831118368 604240744 /nfs/dbraw/zinc/24/07/44/604240744.db2.gz WRQRYVOVLNBJCA-CQSZACIVSA-N -2 0 392.396 3.532 20 30 GHEDRL Cc1ccc(Cl)c(C(=O)[O-])c1[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000548539401 845413637 /nfs/dbraw/zinc/41/36/37/845413637.db2.gz YEOAJYDUGCJKNQ-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1SC[C@@H](C)C#N ZINC000517434463 851957322 /nfs/dbraw/zinc/95/73/22/851957322.db2.gz RTKSXHJCDMZKEZ-JTQLQIEISA-N -2 0 396.515 3.807 20 30 GHEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000438772263 852831137 /nfs/dbraw/zinc/83/11/37/852831137.db2.gz MZOTZZPZKBTMGG-LLVKDONJSA-N -2 0 394.449 3.576 20 30 GHEDRL Cc1ccc(C/N=C(/[O-])C/N=C(/[O-])CC23CC4CC(CC(C4)C2)C3)c(=O)n1C ZINC000330188284 862646735 /nfs/dbraw/zinc/64/67/35/862646735.db2.gz UKHBKTREQQQISH-UHFFFAOYSA-N -2 0 385.508 3.713 20 30 GHEDRL C=CCCC(C)(C)NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1O ZINC001148688104 904154529 /nfs/dbraw/zinc/15/45/29/904154529.db2.gz PYXPSATVSKJZLE-UHFFFAOYSA-N -2 0 394.518 3.729 20 30 GHEDRL N#Cc1c(F)c(Cl)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC001187589873 915352324 /nfs/dbraw/zinc/35/23/24/915352324.db2.gz QUSJAXZVZBUGSV-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL C=CC[C@@H](C=C)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1 ZINC001227463079 1032429957 /nfs/dbraw/zinc/42/99/57/1032429957.db2.gz SXEHQCPKFCZLTI-CYBMUJFWSA-N -2 0 382.368 3.792 20 30 GHEDRL Cc1cccc(S(=O)(=O)[N-]c2ccccc2S[C@H](C)CC#N)c1C(=O)[O-] ZINC000738743336 599974687 /nfs/dbraw/zinc/97/46/87/599974687.db2.gz DBWDFRSMVWGCAG-CYBMUJFWSA-N -2 0 390.486 3.888 20 30 GHEDRL C[C@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1cccc(F)c1C(=O)[O-] ZINC000827217588 601861066 /nfs/dbraw/zinc/86/10/66/601861066.db2.gz GQTZGAWRUKKEFW-LLVKDONJSA-N -2 0 394.449 3.719 20 30 GHEDRL Cc1nc(NC(=O)[O-])sc1C([O-])=C(C#N)c1nc(-c2ccncc2)cs1 ZINC000833913739 605972532 /nfs/dbraw/zinc/97/25/32/605972532.db2.gz KAJUGIJSWJJZJB-JTQLQIEISA-N -2 0 385.430 3.550 20 30 GHEDRL C[C@H](Sc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(=O)[O-] ZINC000504696571 850243248 /nfs/dbraw/zinc/24/32/48/850243248.db2.gz YWTOWOIQDCLFNB-JTQLQIEISA-N -2 0 396.877 3.578 20 30 GHEDRL CCc1cc(C#N)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC001192429402 870357090 /nfs/dbraw/zinc/35/70/90/870357090.db2.gz BIWFFVLRCUSNIT-UHFFFAOYSA-N -2 0 399.255 3.926 20 30 GHEDRL COc1sc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2[O-])cc1Br ZINC000806559718 884812865 /nfs/dbraw/zinc/81/28/65/884812865.db2.gz DUCMKKFREURFMX-HWKANZROSA-N -2 0 383.219 3.819 20 30 GHEDRL O=C1/C(=C/c2cc([O-])ccc2[N+](=O)[O-])CC/C1=C/c1cc([O-])ccc1[N+](=O)[O-] ZINC000206385649 889048241 /nfs/dbraw/zinc/04/82/41/889048241.db2.gz PJVWFTBMXINFAO-NTLHZVPKSA-N -2 0 382.328 3.744 20 30 GHEDRL O=C([O-])c1ccoc1COc1ccc(/C=C\C(=O)c2ccc(O)cc2[O-])cc1 ZINC000757473585 929713753 /nfs/dbraw/zinc/71/37/53/929713753.db2.gz YVUAQWBBYGVONH-BAQGIRSFSA-N -2 0 380.352 3.864 20 30 GHEDRL N#CC1(c2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3F)cc2)CCCC1 ZINC001260215599 1045416829 /nfs/dbraw/zinc/41/68/29/1045416829.db2.gz KKQAJSSQQDUEEH-UHFFFAOYSA-N -2 0 388.420 3.660 20 30 GHEDRL N#Cc1c(Cl)c(Cl)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC001260215929 1045416920 /nfs/dbraw/zinc/41/69/20/1045416920.db2.gz HYWUNTNQYCQNKO-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL O=C([O-])c1ccoc1COc1ccc(C=NNc2ccccc2C(=O)[O-])cc1 ZINC000730947593 605100318 /nfs/dbraw/zinc/10/03/18/605100318.db2.gz YQKUCXCOFHETFU-UHFFFAOYSA-N -2 0 380.356 3.701 20 30 GHEDRL Cc1nc(NC(=O)[O-])sc1C([O-])=C(C#N)c1nc(-c2ccncc2)cs1 ZINC000833913740 605972495 /nfs/dbraw/zinc/97/24/95/605972495.db2.gz KAJUGIJSWJJZJB-SNVBAGLBSA-N -2 0 385.430 3.550 20 30 GHEDRL O=C1/C(=C/c2ccc([N+](=O)[O-])c([O-])c2)CC/C1=C/c1ccc([N+](=O)[O-])c([O-])c1 ZINC000748146954 838814175 /nfs/dbraw/zinc/81/41/75/838814175.db2.gz CHJSAVBSRKYEOB-MFUUIURDSA-N -2 0 382.328 3.744 20 30 GHEDRL O=C([O-])c1cccc(/C=C2\CSC/C(=C\c3cccc(C(=O)[O-])c3)C2=O)c1 ZINC000765824033 855311186 /nfs/dbraw/zinc/31/11/86/855311186.db2.gz IXRQRGQYTFLDCX-BEQMOXJMSA-N -2 0 380.421 3.866 20 30 GHEDRL Cc1nc(NC(=O)[O-])sc1C([O-])=C(C#N)C(=O)c1c(C)[nH]c2ccccc21 ZINC000833914178 605971358 /nfs/dbraw/zinc/97/13/58/605971358.db2.gz RJPGVRIUCIYDFW-NSHDSACASA-N -2 0 382.401 3.537 20 30 GHEDRL CC[C@@H](Cc1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1)C(=O)[O-] ZINC000187047752 834994183 /nfs/dbraw/zinc/99/41/83/834994183.db2.gz WBBBYDZEJKDNJP-AWEZNQCLSA-N -2 0 392.864 3.666 20 30 GHEDRL C[C@@H](C#N)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)cc1 ZINC001194010975 871431842 /nfs/dbraw/zinc/43/18/42/871431842.db2.gz PSMYTOOVYWKVKA-VIFPVBQESA-N -2 0 382.800 3.605 20 30 GHEDRL N#Cc1ccc(F)cc1[N-]S(=O)(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 ZINC001196096755 872877420 /nfs/dbraw/zinc/87/74/20/872877420.db2.gz OLPGPOIXNHSAIU-UHFFFAOYSA-N -2 0 396.399 3.863 20 30 GHEDRL CCCCCCCCCCS(=O)(=O)[N-]c1cccc(C(=O)N(C)C)c1[O-] ZINC001201835992 875897411 /nfs/dbraw/zinc/89/74/11/875897411.db2.gz NNGMWEMAYIZBDJ-UHFFFAOYSA-N -2 0 384.542 3.976 20 30 GHEDRL O=C(Cc1ccc([S-])cc1)Nc1[nH]c(=S)[nH]c(=O)c1N=Cc1ccccc1 ZINC001183186158 912335881 /nfs/dbraw/zinc/33/58/81/912335881.db2.gz GEFNCDSLLMTANY-RGVLZGJSSA-N -2 0 396.497 3.691 20 30 GHEDRL N#Cc1ccc(F)c(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2[S-])c1 ZINC001190648270 917476258 /nfs/dbraw/zinc/47/62/58/917476258.db2.gz KMWJPMGIPLPAHY-UHFFFAOYSA-N -2 0 376.356 3.806 20 30 GHEDRL N#Cc1ccc(F)c(S(=O)(=O)[N-]c2ccc(Br)cc2[S-])c1 ZINC001190656196 917486411 /nfs/dbraw/zinc/48/64/11/917486411.db2.gz VDFQNLBHLGBPQG-UHFFFAOYSA-N -2 0 387.255 3.549 20 30 GHEDRL CC1(C)Cc2cc(SC=C([O-])C(C(=O)[O-])c3nc4ccccc4[nH]3)ccc2O1 ZINC001593964679 997097965 /nfs/dbraw/zinc/09/79/65/997097965.db2.gz HPIIDHQSRMHJPV-UHFFFAOYSA-N -2 0 396.468 3.895 20 30 GHEDRL N#Cc1cc(Cl)c(Cl)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC001260216596 1045417317 /nfs/dbraw/zinc/41/73/17/1045417317.db2.gz POHZFYHWDSGULR-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL Cc1c2c(c(C)c(C)c1S(=O)(=O)[N-]c1scc([O-])c1C#N)OC(C)(C)C2 ZINC001260245552 1045425611 /nfs/dbraw/zinc/42/56/11/1045425611.db2.gz ZDJHLAKTZFSONA-UHFFFAOYSA-N -2 0 392.502 3.765 20 30 GHEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)c1 ZINC000727361586 601839625 /nfs/dbraw/zinc/83/96/25/601839625.db2.gz QXICABMANWFORJ-UHFFFAOYSA-N -2 0 399.827 3.933 20 30 GHEDRL O=C([O-])COc1ccc(/C=C/C(=O)c2ccc([O-])c(F)c2)cc1Br ZINC000172818516 863986624 /nfs/dbraw/zinc/98/66/24/863986624.db2.gz BYNPGJUBKRXECY-DAFODLJHSA-N -2 0 395.180 3.653 20 30 GHEDRL Cc1oc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c(C#N)c1C ZINC001192401377 870370092 /nfs/dbraw/zinc/37/00/92/870370092.db2.gz DOIXMPDIAPQIJQ-UHFFFAOYSA-N -2 0 389.216 3.574 20 30 GHEDRL CC(C)c1csc(C(C#N)=C([O-])c2ccc(C[N-]C(=O)C(F)(F)F)o2)n1 ZINC000860580412 884822255 /nfs/dbraw/zinc/82/22/55/884822255.db2.gz AMBCTCYPECBZAO-JTQLQIEISA-N -2 0 385.367 3.528 20 30 GHEDRL COc1ccc(-c2nc(S[C@@H](C(=O)[O-])c3ccsc3)[n-]c(=O)c2C#N)cc1 ZINC001599470681 998445537 /nfs/dbraw/zinc/44/55/37/998445537.db2.gz OSQOUIZIECOBAY-OAHLLOKOSA-N -2 0 399.453 3.709 20 30 GHEDRL CCCCCCCC(=O)[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C(F)(F)F)c1 ZINC000736982777 600044679 /nfs/dbraw/zinc/04/46/79/600044679.db2.gz AITVGTNFFFOJKC-UHFFFAOYSA-N -2 0 395.399 3.569 20 30 GHEDRL C=C(C)COc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2Cl)c1 ZINC000489693966 600098807 /nfs/dbraw/zinc/09/88/07/600098807.db2.gz GKHJMZPUINOBBB-UHFFFAOYSA-N -2 0 381.837 3.794 20 30 GHEDRL N#Cc1c(Cl)cccc1SC=C([O-])C(C(=O)[O-])c1nc2ccccc2[nH]1 ZINC000833761285 604845262 /nfs/dbraw/zinc/84/52/62/604845262.db2.gz SEVYETFZVNVJSE-UHFFFAOYSA-N -2 0 385.832 3.707 20 30 GHEDRL C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C#N)cc1 ZINC000548266259 842329474 /nfs/dbraw/zinc/32/94/74/842329474.db2.gz RDIJCDUDKWWQJW-NSHDSACASA-N -2 0 378.837 3.591 20 30 GHEDRL N#Cc1ccc(F)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC001192429768 870358695 /nfs/dbraw/zinc/35/86/95/870358695.db2.gz QOWSDXIJEUQFIM-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c1C#N ZINC001192439637 870400464 /nfs/dbraw/zinc/40/04/64/870400464.db2.gz PCINVUVQUULKFX-UHFFFAOYSA-N -2 0 399.255 3.981 20 30 GHEDRL C#C[C@](C)(CC)Nc1c2c(ccc1Br)[nH]cc2OP(=O)([O-])[O-] ZINC001169698338 871768386 /nfs/dbraw/zinc/76/83/86/871768386.db2.gz TYBMPEKMNGTBIB-CQSZACIVSA-N -2 0 387.170 3.616 20 30 GHEDRL N#Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 ZINC001196096203 872876008 /nfs/dbraw/zinc/87/60/08/872876008.db2.gz BVRWWUCIBNJSNV-UHFFFAOYSA-N -2 0 396.399 3.863 20 30 GHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccccc2OCc2ccccn2)c1 ZINC000757475062 929713547 /nfs/dbraw/zinc/71/35/47/929713547.db2.gz VWGQTLPUYMIQNJ-CSKARUKUSA-N -2 0 375.380 3.961 20 30 GHEDRL COc1cc(/C=C\C(=O)c2ccc3ccccc3c2[O-])ccc1OCC(=O)[O-] ZINC000757475840 929714410 /nfs/dbraw/zinc/71/44/10/929714410.db2.gz TWBXINQEDQYWOU-POHAHGRESA-N -2 0 378.380 3.914 20 30 GHEDRL C=CCCc1ccccc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1OC ZINC001588817619 984277424 /nfs/dbraw/zinc/27/74/24/984277424.db2.gz QMLNBHSLMOOKCW-UHFFFAOYSA-N -2 0 395.864 3.966 20 30 GHEDRL COc1ccc(COc2cc(C#N)cc(-c3ccc(P(=O)([O-])[O-])cc3)c2)cc1 ZINC001242772411 1035957441 /nfs/dbraw/zinc/95/74/41/1035957441.db2.gz GTCBXBZPEWUGNK-UHFFFAOYSA-N -2 0 395.351 3.616 20 30 GHEDRL N#Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3F)cc2)cc1 ZINC001260208924 1045416155 /nfs/dbraw/zinc/41/61/55/1045416155.db2.gz IOPBIDDQUXVOPS-UHFFFAOYSA-N -2 0 396.399 3.863 20 30 GHEDRL N#Cc1ccc(-c2ccc(NS(=O)(=O)c3ccc(C(=O)[O-])cc3)cc2)cc1 ZINC001260221196 1045418325 /nfs/dbraw/zinc/41/83/25/1045418325.db2.gz DGULYEZZADFVLL-UHFFFAOYSA-N -2 0 378.409 3.724 20 30 GHEDRL Cc1cc(Cl)nc([N-]S(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)c1C#N ZINC001260871524 1045728633 /nfs/dbraw/zinc/72/86/33/1045728633.db2.gz QARAAAJOTDBWOP-UHFFFAOYSA-N -2 0 392.651 3.728 20 30 GHEDRL COc1ccc([C@H](CC(=O)[O-])/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000737949255 600494175 /nfs/dbraw/zinc/49/41/75/600494175.db2.gz LCFFOXNZKBKAPG-FRSZACSASA-N -2 0 378.768 3.597 20 30 GHEDRL O=C([O-])c1cccc(/C=C2/CSC/C(=C\c3cccc(C(=O)[O-])c3)C2=O)c1 ZINC000765824036 855311539 /nfs/dbraw/zinc/31/15/39/855311539.db2.gz IXRQRGQYTFLDCX-BUOZRGFLSA-N -2 0 380.421 3.866 20 30 GHEDRL CC[C@H](Cc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(=O)[O-] ZINC000184902112 858524246 /nfs/dbraw/zinc/52/42/46/858524246.db2.gz BZYFJGSDFQVAFK-CQSZACIVSA-N -2 0 392.864 3.666 20 30 GHEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(C#Cc2cccs2)c1 ZINC000673629465 860773398 /nfs/dbraw/zinc/77/33/98/860773398.db2.gz DILBSXLHKJMGEV-UHFFFAOYSA-N -2 0 387.438 3.548 20 30 GHEDRL N#Cc1cc([N-]S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)c([O-])cc1F ZINC001187065186 914998490 /nfs/dbraw/zinc/99/84/90/914998490.db2.gz HKOHCHKIYIOYBH-UHFFFAOYSA-N -2 0 375.208 3.652 20 30 GHEDRL N#Cc1cc(-c2ccccc2)oc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC001192109440 918413679 /nfs/dbraw/zinc/41/36/79/918413679.db2.gz DOPQAMNHHXALAE-UHFFFAOYSA-N -2 0 396.424 3.636 20 30 GHEDRL O=C([O-])c1ccc(/C=C2\CSC/C(=C\c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000013060107 919305539 /nfs/dbraw/zinc/30/55/39/919305539.db2.gz IKYGCMMPJLMIKN-BEQMOXJMSA-N -2 0 380.421 3.866 20 30 GHEDRL C[C@@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cc(F)ccc1C(=O)[O-] ZINC000736202640 599838670 /nfs/dbraw/zinc/83/86/70/599838670.db2.gz PEYIYDZSVNCSJF-NSHDSACASA-N -2 0 394.449 3.576 20 30 GHEDRL N#CC(C(=O)NC1CCCCC1)=C([O-])c1cc(NC(=O)[O-])cc(C(F)(F)F)c1 ZINC000833063260 602032184 /nfs/dbraw/zinc/03/21/84/602032184.db2.gz HPOKZAHAZOYXPB-AWEZNQCLSA-N -2 0 397.353 3.567 20 30 GHEDRL CCN(Cc1ccccc1[N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000739445868 603046313 /nfs/dbraw/zinc/04/63/13/603046313.db2.gz RYSLQKFZEBBZFU-UHFFFAOYSA-N -2 0 393.852 3.512 20 30 GHEDRL Cc1cc(C)c(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000547875590 837337615 /nfs/dbraw/zinc/33/76/15/837337615.db2.gz OOIPHIMVRKURFC-UHFFFAOYSA-N -2 0 398.362 3.693 20 30 GHEDRL CCc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N ZINC000530718147 878378618 /nfs/dbraw/zinc/37/86/18/878378618.db2.gz GSGXLROHPVRCME-UHFFFAOYSA-N -2 0 398.362 3.638 20 30 GHEDRL CC(C)(C#N)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1 ZINC001187581651 915376074 /nfs/dbraw/zinc/37/60/74/915376074.db2.gz OHTDWYSNGCPEJZ-UHFFFAOYSA-N -2 0 378.837 3.640 20 30 GHEDRL Cc1c2cc(C(=O)/C=C\c3cc([O-])ccc3[N+](=O)[O-])cnc2sc1C(=O)[O-] ZINC000832853522 979050514 /nfs/dbraw/zinc/05/05/14/979050514.db2.gz IPEGSGVACNEWLH-DJWKRKHSSA-N -2 0 384.369 3.813 20 30 GHEDRL CCc1nc(SC=C([O-])C(C(=O)[O-])c2nc3ccccc3[nH]2)sc1C ZINC001597690563 988870067 /nfs/dbraw/zinc/87/00/67/988870067.db2.gz WOBWMDNGNKILAT-UHFFFAOYSA-N -2 0 375.475 3.509 20 30 GHEDRL N#Cc1cc(Cl)c(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)cc1Cl ZINC001216750848 1029918390 /nfs/dbraw/zinc/91/83/90/1029918390.db2.gz ABIZLORJZJFHDY-UHFFFAOYSA-N -2 0 393.142 3.901 20 30 GHEDRL N#Cc1cc(Cc2ccccc2)sc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC001260221381 1045418400 /nfs/dbraw/zinc/41/84/00/1045418400.db2.gz PTLVHBXSWSBRNE-UHFFFAOYSA-N -2 0 398.465 3.710 20 30 GHEDRL O=C([O-])c1ccccc1-c1ccc(C=Nn2c(=O)c3ccccc3[n-]c2=S)o1 ZINC000740242732 599736995 /nfs/dbraw/zinc/73/69/95/599736995.db2.gz SGXMIVPJPWXCQC-UHFFFAOYSA-N -2 0 391.408 3.526 20 30 GHEDRL N#Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1Oc1ccccc1 ZINC000485082064 856079676 /nfs/dbraw/zinc/07/96/76/856079676.db2.gz VYRPNMYPUCBALZ-UHFFFAOYSA-N -2 0 394.408 3.850 20 30 GHEDRL CC(C)(C#N)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2Cl)cc1 ZINC000129832849 894001788 /nfs/dbraw/zinc/00/17/88/894001788.db2.gz ZTXLCFHYHAJZTB-UHFFFAOYSA-N -2 0 378.837 3.640 20 30 GHEDRL C#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)cc1F ZINC001192439926 870400513 /nfs/dbraw/zinc/40/05/13/870400513.db2.gz VUGLUQJQXIAHTF-UHFFFAOYSA-N -2 0 388.203 3.613 20 30 GHEDRL O=C([O-])c1ccc(C(=O)/C=C\c2ccccc2OCc2ccccn2)c([O-])c1 ZINC000806559756 884813181 /nfs/dbraw/zinc/81/31/81/884813181.db2.gz FKVFNITXQQRKGZ-LUAWRHEFSA-N -2 0 375.380 3.961 20 30 GHEDRL O=C([O-])c1ccc(N=NCc2cccc(OCc3ccccc3C(=O)[O-])c2)nc1 ZINC000763367202 888896195 /nfs/dbraw/zinc/89/61/95/888896195.db2.gz ARVYXGDNTXYOPH-UHFFFAOYSA-N -2 0 391.383 3.503 20 30 GHEDRL O=C([O-])c1ccc(/C=C2/CSC/C(=C\c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000206590726 914956991 /nfs/dbraw/zinc/95/69/91/914956991.db2.gz IKYGCMMPJLMIKN-BUOZRGFLSA-N -2 0 380.421 3.866 20 30 GHEDRL Cc1cc(C#N)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1Cl ZINC001187589915 915352876 /nfs/dbraw/zinc/35/28/76/915352876.db2.gz SSXHOOCQACMOBW-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Oc2ccc(C#N)cc2)c1 ZINC000467760305 929381802 /nfs/dbraw/zinc/38/18/02/929381802.db2.gz XWYXDCUSPLMEDK-UHFFFAOYSA-N -2 0 398.396 3.751 20 30 GHEDRL C=CC[C@@H](C=C)Oc1cc([O-])cc2oc(-c3cc(O)c(O)c(O)c3)cc(=O)c12 ZINC001229447379 1033485504 /nfs/dbraw/zinc/48/55/04/1033485504.db2.gz QFKLUJUIPBGXJX-CYBMUJFWSA-N -2 0 382.368 3.792 20 30 GHEDRL Cc1ccc(Cl)c(C(=O)[O-])c1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl ZINC000187017660 834975922 /nfs/dbraw/zinc/97/59/22/834975922.db2.gz DKJVBUNILCBDAN-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL N#Cc1cc(Cc2ccccc2)sc1[N-]S(=O)(=O)c1ccccc1C(=O)[O-] ZINC001198739765 874591506 /nfs/dbraw/zinc/59/15/06/874591506.db2.gz ZEBVGIKFJBEEIA-UHFFFAOYSA-N -2 0 398.465 3.710 20 30 GHEDRL O=C([O-])c1ccc(C(=O)/C=C\c2ccc(OCc3ccncc3)cc2)c([O-])c1 ZINC000806558425 884810349 /nfs/dbraw/zinc/81/03/49/884810349.db2.gz CDBCJSBCXPBXDB-BAQGIRSFSA-N -2 0 375.380 3.961 20 30 GHEDRL O=C([O-])c1ccc(C(=O)/C=C/c2ccccc2OCc2ccccn2)c([O-])c1 ZINC000806559757 884812776 /nfs/dbraw/zinc/81/27/76/884812776.db2.gz FKVFNITXQQRKGZ-PKNBQFBNSA-N -2 0 375.380 3.961 20 30 GHEDRL N#Cc1cc(NC(=O)CCC(=O)C=C([O-])c2ccc(Cl)cc2)c([O-])cc1F ZINC001184116039 913034349 /nfs/dbraw/zinc/03/43/49/913034349.db2.gz ASKYQQDDWIGADB-UHFFFAOYSA-N -2 0 388.782 3.617 20 30 GHEDRL Cc1nn(-c2ccccn2)c(Cl)c1/C=C/C(=O)c1cc(C(=O)[O-])ccc1[O-] ZINC000794701626 887877035 /nfs/dbraw/zinc/87/70/35/887877035.db2.gz MYZVLZLKPDPEEV-SOFGYWHQSA-N -2 0 383.791 3.529 20 30 GHEDRL Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2C#N)cc1C(=O)[O-] ZINC001184698275 913365015 /nfs/dbraw/zinc/36/50/15/913365015.db2.gz DRRXROMJLCNIEU-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL O=C([O-])c1ccc(/C=C2/CSC/C(=C/c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000206590774 914957369 /nfs/dbraw/zinc/95/73/69/914957369.db2.gz IKYGCMMPJLMIKN-XFQWXJFMSA-N -2 0 380.421 3.866 20 30 GHEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1ccc(Br)c(Cl)c1 ZINC001189143362 916427810 /nfs/dbraw/zinc/42/78/10/916427810.db2.gz RKIRERAWVOEXBB-UHFFFAOYSA-N -2 0 393.671 3.542 20 30 GHEDRL CCCCCCCCCCN(C)C(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1 ZINC001189923825 916990280 /nfs/dbraw/zinc/99/02/80/916990280.db2.gz CPEKUCQWPXRRLD-UHFFFAOYSA-N -2 0 399.509 3.844 20 30 GHEDRL COc1ccc(/C=C\C(=O)c2cc(C(=O)[O-])ccc2[O-])cc1OCCCC#N ZINC000757472489 929713466 /nfs/dbraw/zinc/71/34/66/929713466.db2.gz JEEFTSFNAKGXSE-DAXSKMNVSA-N -2 0 381.384 3.678 20 30 GHEDRL C=CC[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F ZINC001588771516 984140247 /nfs/dbraw/zinc/14/02/47/984140247.db2.gz WYBRDWGVZFHMQD-GWCFXTLKSA-N -2 0 375.849 3.591 20 30 GHEDRL C=CC[C@H](CCC)Oc1c([O-])cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43 ZINC001227574220 1032468442 /nfs/dbraw/zinc/46/84/42/1032468442.db2.gz FCGVKPACXHPHAK-SECBINFHSA-N -2 0 398.367 3.731 20 30 GHEDRL C#C[C@H](C)Oc1c(NN=C2C=CC([O-])=CC2=O)cc(Cl)cc1S(=O)(=O)[O-] ZINC001231193664 1034454897 /nfs/dbraw/zinc/45/48/97/1034454897.db2.gz ZVRZCVYUPGNBPM-AFYZYGBZSA-N -2 0 396.808 3.814 20 30 GHEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl ZINC001260318124 1045458676 /nfs/dbraw/zinc/45/86/76/1045458676.db2.gz OBVTUJDOMYRNCN-UHFFFAOYSA-N -2 0 382.772 3.798 20 30 GHEDRL N#Cc1cc(F)c(F)cc1[N-]S(=O)(=O)c1cc(Cl)c([O-])c(Cl)c1 ZINC001260877490 1045734511 /nfs/dbraw/zinc/73/45/11/1045734511.db2.gz YCERXCUKFYVYRD-UHFFFAOYSA-N -2 0 379.171 3.650 20 30 GHEDRL N#Cc1ccc(F)c(F)c1[N-]S(=O)(=O)c1cc(Cl)c([O-])c(Cl)c1 ZINC001260877819 1045736199 /nfs/dbraw/zinc/73/61/99/1045736199.db2.gz HUABZJQOTAMZAC-UHFFFAOYSA-N -2 0 379.171 3.650 20 30 GHEDRL N#C[C@@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2csc(C(=O)[O-])c2)cc1 ZINC000833065093 600674916 /nfs/dbraw/zinc/67/49/16/600674916.db2.gz RPZUFIKSGFRJDX-KRWDZBQOSA-N -2 0 398.465 3.903 20 30 GHEDRL N#CC(=C([O-])c1csc(CNC(=O)[O-])n1)c1nc2cc(Cl)ccc2s1 ZINC000740303943 602728336 /nfs/dbraw/zinc/72/83/36/602728336.db2.gz NVJADAWMJNBPQR-QMMMGPOBSA-N -2 0 392.849 3.664 20 30 GHEDRL C[C@@H](CC(=O)[O-])c1ccc([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)cc1 ZINC000182887432 845587272 /nfs/dbraw/zinc/58/72/72/845587272.db2.gz HXWYRGSZGGAELE-NSHDSACASA-N -2 0 378.837 3.591 20 30 GHEDRL N#Cc1cccc(F)c1[N-]S(=O)(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1 ZINC001196088702 872872887 /nfs/dbraw/zinc/87/28/87/872872887.db2.gz CXXNBEZWTRXNEY-UHFFFAOYSA-N -2 0 396.399 3.863 20 30 GHEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c(C(F)(F)F)c1 ZINC000776748876 879916406 /nfs/dbraw/zinc/91/64/06/879916406.db2.gz NDJAXMKZHATWAO-UHFFFAOYSA-N -2 0 376.743 3.737 20 30 GHEDRL N#Cc1cc(Br)c(F)cc1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176245050 908004586 /nfs/dbraw/zinc/00/45/86/908004586.db2.gz RPCURNPEYNZUOL-UHFFFAOYSA-N -2 0 379.141 3.600 20 30 GHEDRL Cc1cc(F)c(S(=O)(=O)[N-]c2ccccc2SCCC#N)cc1C(=O)[O-] ZINC000753779812 929533912 /nfs/dbraw/zinc/53/39/12/929533912.db2.gz NGXNYXOERHMJHJ-UHFFFAOYSA-N -2 0 394.449 3.639 20 30 GHEDRL C=CC[C@H](C=C)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1 ZINC001227463083 1032429872 /nfs/dbraw/zinc/42/98/72/1032429872.db2.gz SXEHQCPKFCZLTI-ZDUSSCGKSA-N -2 0 382.368 3.792 20 30 GHEDRL CCc1oc(C)c([O-])c1Oc1c([O-])cc(C(=O)c2ccc(C)cc2)cc1[N+](=O)[O-] ZINC001227701410 1032522273 /nfs/dbraw/zinc/52/22/73/1032522273.db2.gz FJNUSEHQZXFIGH-GFCCVEGCSA-N -2 0 397.383 3.828 20 30 GHEDRL C[C@@H](CC#N)Sc1ccccc1[N-]S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000736545975 599974111 /nfs/dbraw/zinc/97/41/11/599974111.db2.gz UIVOPWHSVKDNDR-JTQLQIEISA-N -2 0 382.488 3.641 20 30 GHEDRL N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc2[n-]c(=S)sc2c1 ZINC001196680136 873280067 /nfs/dbraw/zinc/28/00/67/873280067.db2.gz BXKLZZAIOOFIJV-UHFFFAOYSA-N -2 0 381.891 3.911 20 30 GHEDRL Cc1cc(C)c([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)c(C(=O)[O-])c1 ZINC000609986673 877251715 /nfs/dbraw/zinc/25/17/15/877251715.db2.gz RZVPUEIVSACDNK-UHFFFAOYSA-N -2 0 398.362 3.693 20 30 GHEDRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Oc2ccc(C#N)cc2)cc1 ZINC000467752694 929374930 /nfs/dbraw/zinc/37/49/30/929374930.db2.gz GVWGZYJQVWYYJV-UHFFFAOYSA-N -2 0 398.396 3.751 20 30 GHEDRL O=C([O-])COc1ccc(/C=C/C(=O)c2ccc(F)cc2[O-])cc1Br ZINC000757475468 929714584 /nfs/dbraw/zinc/71/45/84/929714584.db2.gz KNXIUMJWZYINCK-ORCRQEGFSA-N -2 0 395.180 3.653 20 30 GHEDRL CC(C)c1csc(SC=C([O-])C(C(=O)[O-])c2nc3ccccc3[nH]2)n1 ZINC001592008683 976680082 /nfs/dbraw/zinc/68/00/82/976680082.db2.gz RBXBZNPJLJQYOY-UHFFFAOYSA-N -2 0 375.475 3.762 20 30 GHEDRL CC(C)(C)c1ccc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)c(C#N)c1 ZINC001216751489 1029918989 /nfs/dbraw/zinc/91/89/89/1029918989.db2.gz VGWJAICSMJGICT-UHFFFAOYSA-N -2 0 380.360 3.892 20 30 GHEDRL N#Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001259219988 1045016787 /nfs/dbraw/zinc/01/67/87/1045016787.db2.gz NNQPMTDHIDMNHC-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#CC(=C([O-])c1ccc(CNC(=O)[O-])o1)c1nc2cc(Cl)ccc2s1 ZINC000831064730 604224566 /nfs/dbraw/zinc/22/45/66/604224566.db2.gz LUVUJAQIXZOMMP-SNVBAGLBSA-N -2 0 375.793 3.800 20 30 GHEDRL N#Cc1cc([N-]S(=O)(=O)Cc2cc(Cl)ccc2Cl)c([O-])cc1F ZINC001197538545 873866688 /nfs/dbraw/zinc/86/66/88/873866688.db2.gz XSINBCBIPPMPBK-UHFFFAOYSA-N -2 0 375.208 3.652 20 30 GHEDRL O=C([O-])Cc1cccc(S(=O)(=O)[N-]c2ccccc2C#Cc2ccccc2)c1 ZINC000573770033 900629284 /nfs/dbraw/zinc/62/92/84/900629284.db2.gz LBSFEMGSUXRZDS-UHFFFAOYSA-N -2 0 391.448 3.514 20 30 GHEDRL Cc1cc(S(=O)(=O)[N-]c2ccccc2SC[C@H](C)C#N)sc1C(=O)[O-] ZINC000264590960 903225040 /nfs/dbraw/zinc/22/50/40/903225040.db2.gz ZYYOBGSZWIYKGR-SNVBAGLBSA-N -2 0 396.515 3.807 20 30 GHEDRL N#Cc1ccc(-c2ccccc2NC(=O)c2ccccc2OP(=O)([O-])[O-])cc1 ZINC001189888694 916992070 /nfs/dbraw/zinc/99/20/70/916992070.db2.gz JYYLRQBWQWNFCK-UHFFFAOYSA-N -2 0 394.323 3.949 20 30 GHEDRL CC(=NNc1ccc(C(=O)[O-])c(Cl)c1)c1cccc(O[C@H](C)C(=O)[O-])c1 ZINC001589016512 984995798 /nfs/dbraw/zinc/99/57/98/984995798.db2.gz SWJXJXXNVMJGBN-LLVKDONJSA-N -2 0 376.796 3.726 20 30 GHEDRL C[C@H](Oc1ccc(OP(=O)([O-])[O-])cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC001234341553 1039976334 /nfs/dbraw/zinc/97/63/34/1039976334.db2.gz ZHLWQSDYIHKSOO-LURJTMIESA-N -2 0 386.156 3.758 20 30 GHEDRL N#Cc1oc2ccccc2c1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001259213855 1045014012 /nfs/dbraw/zinc/01/40/12/1045014012.db2.gz PMFVMHBDYUYBDE-UHFFFAOYSA-N -2 0 394.767 3.596 20 30 GHEDRL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2SCCC#N)c1F ZINC000749141598 924044227 /nfs/dbraw/zinc/04/42/27/924044227.db2.gz GWRQYKUAPLORFU-UHFFFAOYSA-N -2 0 394.449 3.639 20 30 GHEDRL C=CC[C@@H](CCC)Oc1c([O-])cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43 ZINC001227574221 1032468576 /nfs/dbraw/zinc/46/85/76/1032468576.db2.gz FCGVKPACXHPHAK-VIFPVBQESA-N -2 0 398.367 3.731 20 30 GHEDRL CC#CC[C@@H](CC)Oc1cc([O-])cc2oc(-c3cc(O)c(O)c(O)c3)cc(=O)c12 ZINC001229446752 1033485542 /nfs/dbraw/zinc/48/55/42/1033485542.db2.gz KVPYKSWKIZVJKZ-CQSZACIVSA-N -2 0 396.395 3.853 20 30 GHEDRL O=C([O-])c1ccsc1N1CC[C@@H](/N=C\c2cc(Cl)cc(Cl)c2[O-])C1=O ZINC000833335949 601178070 /nfs/dbraw/zinc/17/80/70/601178070.db2.gz HFNGXXJNFFVMEY-BSXPZDSASA-N -2 0 399.255 3.683 20 30 GHEDRL Cc1oc(S(=O)(=O)[N-]c2cccc(Oc3ccc(C#N)cc3)c2)cc1C(=O)[O-] ZINC000833029960 601234243 /nfs/dbraw/zinc/23/42/43/601234243.db2.gz OXWBCMZNNDMFOQ-UHFFFAOYSA-N -2 0 398.396 3.751 20 30 GHEDRL N#Cc1oc2ccccc2c1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1Cl ZINC001193972201 871409641 /nfs/dbraw/zinc/40/96/41/871409641.db2.gz WWDJRNMFOQIWCZ-UHFFFAOYSA-N -2 0 394.767 3.596 20 30 GHEDRL CC(C)(S)CNc1c2c(OP(=O)([O-])[O-])c[nH]c2ccc1Br ZINC001170306180 881338831 /nfs/dbraw/zinc/33/88/31/881338831.db2.gz UTGQLXVQONTFER-UHFFFAOYSA-N -2 0 395.215 3.522 20 30 GHEDRL O=C([O-])c1ccc(C(=O)/C=C/c2ccccc2OCc2cccnc2)c([O-])c1 ZINC000806561052 884812486 /nfs/dbraw/zinc/81/24/86/884812486.db2.gz RBBNSKFIFZHZKB-CSKARUKUSA-N -2 0 375.380 3.961 20 30 GHEDRL O=C([O-])COc1ccc(/C=C/C(=O)c2cc(F)ccc2[O-])cc1Br ZINC000757468416 929712704 /nfs/dbraw/zinc/71/27/04/929712704.db2.gz VCSVOHGTYACIIL-DAFODLJHSA-N -2 0 395.180 3.653 20 30 GHEDRL N#Cc1cc(NC(=O)c2c(O)cnc3ccc(Br)cc32)ccc1O ZINC001154537726 1032170208 /nfs/dbraw/zinc/17/02/08/1032170208.db2.gz FVUPSLXKUKXYOS-UHFFFAOYSA-N -2 0 384.189 3.532 20 30 GHEDRL CC(CCc1ccc(O[C@@H](C)C(=O)[O-])cc1)N=Nc1ccc(C(=O)[O-])cc1F ZINC000835007890 1021765937 /nfs/dbraw/zinc/76/59/37/1021765937.db2.gz BFCPSKLUVVQMNH-ZDUSSCGKSA-N -2 0 388.395 3.796 20 30 GHEDRL N#CCc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c1 ZINC000313472444 1031577062 /nfs/dbraw/zinc/57/70/62/1031577062.db2.gz DGRFDJIWNLNXQQ-UHFFFAOYSA-N -2 0 385.228 3.558 20 30 GHEDRL N#Cc1c(Cl)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001259219614 1045016763 /nfs/dbraw/zinc/01/67/63/1045016763.db2.gz CJQKIMDJYFEKAD-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL N#Cc1cccc(Cl)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001259219864 1045017093 /nfs/dbraw/zinc/01/70/93/1045017093.db2.gz IMGUSVIXJOJRLM-UHFFFAOYSA-N -2 0 389.191 3.503 20 30 GHEDRL Cc1ccc(-c2csc(C(C#N)=C([O-])c3ccc(CNC(=O)[O-])o3)n2)cc1 ZINC000830148763 604224578 /nfs/dbraw/zinc/22/45/78/604224578.db2.gz IZBLOLDICNHPBD-AWEZNQCLSA-N -2 0 381.413 3.969 20 30 GHEDRL N#CC(=C([O-])c1csc(Cc2ccc(NC(=O)[O-])cc2)n1)c1ccccn1 ZINC000833959854 605586275 /nfs/dbraw/zinc/58/62/75/605586275.db2.gz DJJOSJMJURAEDW-AWEZNQCLSA-N -2 0 378.413 3.709 20 30 GHEDRL O=C([O-])C(=O)/C(=C\c1cccc(C(=O)[O-])c1Cl)c1ccc2ccccc2n1 ZINC000787169150 877216512 /nfs/dbraw/zinc/21/65/12/877216512.db2.gz MRLSFYSBPYZRID-UVTDQMKNSA-N -2 0 381.771 3.781 20 30 GHEDRL COc1ccc(-c2nc(SCc3cccc(C(=O)[O-])c3)[n-]c(=O)c2C#N)cc1 ZINC001607196610 970386942 /nfs/dbraw/zinc/38/69/42/970386942.db2.gz XSHVIVROOAWREY-UHFFFAOYSA-N -2 0 393.424 3.720 20 30 GHEDRL CC(C)(C)c1[n-]n(CCOc2ccc(C=CC(=O)[O-])cc2)c(=O)c1CCC#N ZINC001590573459 990212465 /nfs/dbraw/zinc/21/24/65/990212465.db2.gz WQKVEPXKVHQXEC-DHZHZOJOSA-N -2 0 383.448 3.519 20 30 GHEDRL N#Cc1cc(F)cc(F)c1[N-]S(=O)(=O)c1cc(Cl)c([O-])c(Cl)c1 ZINC001260877479 1045734233 /nfs/dbraw/zinc/73/42/33/1045734233.db2.gz XYEJLLHULVCIIW-UHFFFAOYSA-N -2 0 379.171 3.650 20 30 GHEDRL COc1ccc([C@@H](CC(=O)[O-])/N=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000737949267 600494776 /nfs/dbraw/zinc/49/47/76/600494776.db2.gz LCFFOXNZKBKAPG-NGMPYOPUSA-N -2 0 378.768 3.597 20 30 GHEDRL Cc1oc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3C#N)cc2)cc1C(=O)[O-] ZINC000833030490 601233283 /nfs/dbraw/zinc/23/32/83/601233283.db2.gz ZFYXIHXOMGYIPX-UHFFFAOYSA-N -2 0 398.396 3.751 20 30 GHEDRL C[C@H](C#N)CSc1ccccc1[N-]S(=O)(=O)c1cccc(F)c1C(=O)[O-] ZINC000825967651 601860421 /nfs/dbraw/zinc/86/04/21/601860421.db2.gz XWOYKQUOGBREPP-LLVKDONJSA-N -2 0 394.449 3.576 20 30 GHEDRL Cc1nc(NC(=O)[O-])sc1C([O-])=C(C#N)C(=O)c1c(C)[nH]c2ccccc21 ZINC000833914177 605971454 /nfs/dbraw/zinc/97/14/54/605971454.db2.gz RJPGVRIUCIYDFW-LLVKDONJSA-N -2 0 382.401 3.537 20 30 GHEDRL C=CCCCNc1c2c(OP(=O)([O-])[O-])c[nH]c2ccc1Br ZINC001170299649 881321400 /nfs/dbraw/zinc/32/14/00/881321400.db2.gz JLQQSEVEQFAQAY-UHFFFAOYSA-N -2 0 375.159 3.780 20 30 GHEDRL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)c1Cl ZINC000753771491 929527377 /nfs/dbraw/zinc/52/73/77/929527377.db2.gz OZGBSZAKIKVSIM-UHFFFAOYSA-N -2 0 385.228 3.673 20 30 GHEDRL O=C([O-])COc1cccc(/C=C\C(=O)c2cc(Br)cc(F)c2[O-])c1 ZINC000783712758 931626670 /nfs/dbraw/zinc/62/66/70/931626670.db2.gz MILMFYUZICXLFA-PLNGDYQASA-N -2 0 395.180 3.653 20 30 GHEDRL N#Cc1cc(-c2ccccc2)c(-c2ccccc2)nc1NCCOP(=O)([O-])[O-] ZINC001157795876 1033775468 /nfs/dbraw/zinc/77/54/68/1033775468.db2.gz VUZCLXXYODRORQ-UHFFFAOYSA-N -2 0 395.355 3.808 20 30 GHEDRL N#Cc1c([O-])csc1[N-]S(=O)(=O)c1cc(Br)c(Cl)s1 ZINC001260486642 1045512705 /nfs/dbraw/zinc/51/27/05/1045512705.db2.gz UYAZFMGXDFESAZ-UHFFFAOYSA-N -2 0 399.700 3.604 20 30 GHEDRL COc1ccc(-c2nc(S[C@@H](C(=O)[O-])c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000737914816 600379134 /nfs/dbraw/zinc/37/91/34/600379134.db2.gz XWPQSNQVMXMQEM-QGZVFWFLSA-N -2 0 393.424 3.647 20 30 GHEDRL Cc1c2cc(C(=O)/C=C\c3cccc(OCC(=O)[O-])c3)cnc2sc1C(=O)[O-] ZINC000738293285 600615341 /nfs/dbraw/zinc/61/53/41/600615341.db2.gz YHIIWXWUSHNSQI-WAYWQWQTSA-N -2 0 397.408 3.662 20 30 GHEDRL