smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[C@H]1CCCO1)[N-]S(=O)(=O)N1CCc2sccc2C1 ZINC000078556621 202397337 /nfs/dbraw/zinc/39/73/37/202397337.db2.gz ANKDSCRWOFUIGL-LLVKDONJSA-N -1 0 330.431 1.877 50 30 EDEARM CC[C@@H](OC)C(=O)[N-]S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000068723486 202969420 /nfs/dbraw/zinc/96/94/20/202969420.db2.gz MOPDTPANYNVPCU-LLVKDONJSA-N -1 0 335.403 1.160 50 30 EDEARM CC/C(=N\c1ccc2c(c1)CCC2)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000102442968 204038521 /nfs/dbraw/zinc/03/85/21/204038521.db2.gz POHSMFAOHXRURC-XMHGGMMESA-N -1 0 327.384 1.809 50 30 EDEARM C=CC[C@]1(CO)CCCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1 ZINC000091914959 218088135 /nfs/dbraw/zinc/08/81/35/218088135.db2.gz GYOZLQKYEMGBNY-INIZCTEOSA-N -1 0 339.413 1.724 50 30 EDEARM O=C1Nc2c(cc(Cl)cc2Cl)C1=NNc1n[nH]c(=O)[n-]c1=O ZINC000006423758 440991511 /nfs/dbraw/zinc/99/15/11/440991511.db2.gz YUOIUNUEOFTZLF-UHFFFAOYSA-N -1 0 341.114 1.183 50 30 EDEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(S(C)(=O)=O)cc1 ZINC000040116158 441620167 /nfs/dbraw/zinc/62/01/67/441620167.db2.gz QHHVNDXYMYZIRA-UHFFFAOYSA-N -1 0 334.419 1.083 50 30 EDEARM CN(Cc1ccccc1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1c1cnn(C)c1 ZINC000078556493 441944026 /nfs/dbraw/zinc/94/40/26/441944026.db2.gz YXLUSIMVTZQBCF-CABCVRRESA-N -1 0 348.428 1.857 50 30 EDEARM CCCCN(CC#Cc1ccccc1)C(=O)Cn1[n-]c(=O)ccc1=O ZINC000055255209 520440503 /nfs/dbraw/zinc/44/05/03/520440503.db2.gz KKOYBLPVJWNPAP-UHFFFAOYSA-N -1 0 339.395 1.629 50 30 EDEARM COC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000067599941 291188148 /nfs/dbraw/zinc/18/81/48/291188148.db2.gz MFVIKVRBPCJQKV-JTQLQIEISA-N -1 0 348.327 1.841 50 30 EDEARM COC(=O)Nc1cccc(C(=O)[N-]S(=O)(=O)c2cnn(C)c2)c1 ZINC000071799768 203115059 /nfs/dbraw/zinc/11/50/59/203115059.db2.gz OFVDOPPCVCSJCL-UHFFFAOYSA-N -1 0 338.345 1.292 50 30 EDEARM COCCS(=O)(=O)[N-]C(=O)[C@@H](Oc1ccccc1C#N)C(C)C ZINC000071898407 203143160 /nfs/dbraw/zinc/14/31/60/203143160.db2.gz KZRAOOYGFSHAND-AWEZNQCLSA-N -1 0 340.401 1.894 50 30 EDEARM COc1ccc(S(=O)(=O)[N-]c2cc(N(C)C)ccc2C#N)cn1 ZINC000194804079 270008893 /nfs/dbraw/zinc/00/88/93/270008893.db2.gz VTJLCTDXVDJCNY-UHFFFAOYSA-N -1 0 332.385 1.829 50 30 EDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000006659945 303148173 /nfs/dbraw/zinc/14/81/73/303148173.db2.gz JMKLQBRZYXNQTQ-VVMFYBRISA-N -1 0 335.410 1.202 50 30 EDEARM NC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\[O-] ZINC000004321877 303340801 /nfs/dbraw/zinc/34/08/01/303340801.db2.gz GHAJAIGEAOHOEF-DTQAZKPQSA-N -1 0 328.240 1.809 50 30 EDEARM N#CC1=C([O-])NC(N2CCN(c3ccccc3)CC2)=NC12CCCC2 ZINC000009060984 441102703 /nfs/dbraw/zinc/10/27/03/441102703.db2.gz IWDPTJJZUKHSIS-MRXNPFEDSA-N -1 0 337.427 1.747 50 30 EDEARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C#N)cc1OC)C(=O)[O-] ZINC000362282717 446304393 /nfs/dbraw/zinc/30/43/93/446304393.db2.gz HVBVUDITEKIEMD-ZANVPECISA-N -1 0 326.374 1.344 50 30 EDEARM O=C([O-])C#C[C@@H]1CCCN(S(=O)(=O)c2cc(F)cc(Cl)c2)C1 ZINC000899926202 591983408 /nfs/dbraw/zinc/98/34/08/591983408.db2.gz KUHAGYVTTKYUJH-JTQLQIEISA-N -1 0 345.779 1.968 50 30 EDEARM CSCC[C@H](NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)[O-] ZINC000004687031 210248247 /nfs/dbraw/zinc/24/82/47/210248247.db2.gz PEOGJKKYAGYNED-NSHDSACASA-N -1 0 341.454 1.807 50 30 EDEARM C/C(=N/N=C1/NC(=O)[C@H](CC(=O)[O-])S1)[C@@H]1COc2ccccc2O1 ZINC000013942845 201921450 /nfs/dbraw/zinc/92/14/50/201921450.db2.gz TYGWYOQVTYWECS-FVSOXJBHSA-N -1 0 349.368 1.265 50 30 EDEARM CCO[C@H](CC)C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000107022454 204223717 /nfs/dbraw/zinc/22/37/17/204223717.db2.gz QRSCCAIQIOOCKM-GFCCVEGCSA-N -1 0 330.793 1.832 50 30 EDEARM Cn1cc(C(=O)c2cc(Br)ccc2[O-])cc(C#N)c1=O ZINC000014181408 441176141 /nfs/dbraw/zinc/17/61/41/441176141.db2.gz PUZYWDRJHIGRMH-UHFFFAOYSA-N -1 0 333.141 1.956 50 30 EDEARM CC(=O)C1=C(O)C(=O)N([C@@H](C)C(=O)[O-])[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101152741 441154161 /nfs/dbraw/zinc/15/41/61/441154161.db2.gz DTWDNLMSUBHZBA-IJABRWKGSA-N -1 0 334.284 1.352 50 30 EDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@H](c1ccccn1)[C@H]1C[C@@H](O)C1 ZINC000223842522 443095264 /nfs/dbraw/zinc/09/52/64/443095264.db2.gz XIZYLSACSKWNIA-RBOXIYTFSA-N -1 0 338.367 1.192 50 30 EDEARM CNC(=O)c1ccc(C=CC(=O)[N-]S(=O)(=O)c2cccnc2)cc1 ZINC000048532863 521799318 /nfs/dbraw/zinc/79/93/18/521799318.db2.gz LFMQZKGDGUHCON-TWGQIWQCSA-N -1 0 345.380 1.800 50 30 EDEARM CCCCNC(=O)N=S(=O)([O-])c1ccc2c(c1)oc(=O)n2C ZINC000040116156 202171653 /nfs/dbraw/zinc/17/16/53/202171653.db2.gz SUEGYFCYGQZEOS-UHFFFAOYSA-N -1 0 327.362 1.124 50 30 EDEARM O=C([N-]N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002738593 303816610 /nfs/dbraw/zinc/81/66/10/303816610.db2.gz VGPRURRHRMEASH-UHFFFAOYSA-N -1 0 348.165 1.818 50 30 EDEARM C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)[O-])S1)c1ccc2c(c1)OCO2 ZINC000004351512 440917494 /nfs/dbraw/zinc/91/74/94/440917494.db2.gz CHTKPFXGYPBQOX-PFJSLNBISA-N -1 0 335.341 1.202 50 30 EDEARM CC(=O)C1=C(O)C(=O)N(CCCC(=O)[O-])[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004870428 440930265 /nfs/dbraw/zinc/93/02/65/440930265.db2.gz WRNLPRVXVLVNFA-AWEZNQCLSA-N -1 0 348.311 1.744 50 30 EDEARM CCc1ccc(-n2nc(C([O-])=C(C#N)C(=O)NC)c3c2CCC3)cc1 ZINC000101017706 441153616 /nfs/dbraw/zinc/15/36/16/441153616.db2.gz YXNJKGPCTINLFT-OAHLLOKOSA-N -1 0 336.395 1.992 50 30 EDEARM O=C([O-])c1cc2n(n1)CCCN(Cc1ccc(C#CCCO)cc1)C2 ZINC000065528417 441452078 /nfs/dbraw/zinc/45/20/78/441452078.db2.gz CVSKYEFDFALMQU-UHFFFAOYSA-N -1 0 339.395 1.721 50 30 EDEARM COc1ccc(-c2nc(NCc3nncn3C)[n-]c(=O)c2C#N)cc1 ZINC000040544170 441628485 /nfs/dbraw/zinc/62/84/85/441628485.db2.gz JCZCPMQXJVNUAP-UHFFFAOYSA-N -1 0 337.343 1.058 50 30 EDEARM CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1ccc(C(=O)[O-])cc1 ZINC000252635893 443045179 /nfs/dbraw/zinc/04/51/79/443045179.db2.gz XBHXTLBLOAGSNG-UHFFFAOYSA-N -1 0 342.311 1.840 50 30 EDEARM Cn1nc(C(=O)[O-])c2c1CCN(Cc1cc(C#CCO)cs1)C2 ZINC000534581930 448454869 /nfs/dbraw/zinc/45/48/69/448454869.db2.gz VXHXMKBTQODDKA-UHFFFAOYSA-N -1 0 331.397 1.082 50 30 EDEARM Cc1cc(C(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)cc(C)c1F ZINC000585127657 448702458 /nfs/dbraw/zinc/70/24/58/448702458.db2.gz GNSFHJBYHNLMGC-UHFFFAOYSA-N -1 0 330.319 1.007 50 30 EDEARM COc1ccc(/C=N/Nc2nc(=O)c(C)n[n-]2)cc1Br ZINC000015015605 201947755 /nfs/dbraw/zinc/94/77/55/201947755.db2.gz AHHVLBBVUMFSEC-MKMNVTDBSA-N -1 0 338.165 1.690 50 30 EDEARM CC(=O)ONc1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1 ZINC000001458135 201510466 /nfs/dbraw/zinc/51/04/66/201510466.db2.gz GYYDJQDBRAAVPQ-UHFFFAOYSA-N -1 0 342.373 1.062 50 30 EDEARM O=C([O-])c1ccc(C(=O)/C=C/c2cnc(N3CCOCC3)nc2)cc1 ZINC000069704661 203039384 /nfs/dbraw/zinc/03/93/84/203039384.db2.gz PVMHMHPTWSVLHR-LZCJLJQNSA-N -1 0 339.351 1.908 50 30 EDEARM N#Cc1cccc(S(=O)(=O)[N-]c2cccnc2-n2cccn2)c1 ZINC000072275935 203188860 /nfs/dbraw/zinc/18/88/60/203188860.db2.gz HHVHNEYVDKBGFU-UHFFFAOYSA-N -1 0 325.353 1.940 50 30 EDEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)C1=O ZINC000000440919 440823052 /nfs/dbraw/zinc/82/30/52/440823052.db2.gz OBJZNZZPRJVDBW-POHAHGRESA-N -1 0 332.312 1.057 50 30 EDEARM Cc1ccoc1C([O-])=C(C#N)C(=O)C1CCN(C(=O)N(C)C)CC1 ZINC000100830720 441153245 /nfs/dbraw/zinc/15/32/45/441153245.db2.gz CTEVCZUHZIJMRI-CYBMUJFWSA-N -1 0 331.372 1.873 50 30 EDEARM CCCOc1cn(-c2ccccc2)nc1C([O-])=C(C#N)C(=O)NC ZINC000100819243 441153283 /nfs/dbraw/zinc/15/32/83/441153283.db2.gz DULWMRBUHWUSAY-ZDUSSCGKSA-N -1 0 326.356 1.730 50 30 EDEARM COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@@H](C(=O)[O-])S2)cc1F ZINC000013146812 441153778 /nfs/dbraw/zinc/15/37/78/441153778.db2.gz DOBAJHHBWPJDBO-MIUNIBSDSA-N -1 0 339.348 1.621 50 30 EDEARM CC(C)C(=O)N1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1 ZINC000069893632 442067805 /nfs/dbraw/zinc/06/78/05/442067805.db2.gz GICHPFICSWSEGN-CYBMUJFWSA-N -1 0 345.465 1.568 50 30 EDEARM C=CCOc1ccccc1CN(CC)C(=O)Cn1[n-]c(=O)ccc1=O ZINC000055226406 519068045 /nfs/dbraw/zinc/06/80/45/519068045.db2.gz HABFDMSYAMRDKH-UHFFFAOYSA-N -1 0 343.383 1.562 50 30 EDEARM NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(CC(=O)[O-])cc1 ZINC000006508645 295209794 /nfs/dbraw/zinc/20/97/94/295209794.db2.gz LOWLDAFNDBTEJX-UHFFFAOYSA-N -1 0 348.362 1.907 50 30 EDEARM O=C(c1ccccc1)c1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000004714103 440923876 /nfs/dbraw/zinc/92/38/76/440923876.db2.gz PVKGXQSTLKIFAN-UHFFFAOYSA-N -1 0 336.307 1.892 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1n[nH]c(-c2ccccc2)c1Br ZINC000101036843 441154205 /nfs/dbraw/zinc/15/42/05/441154205.db2.gz RMAPAGPPUMOPPQ-VIFPVBQESA-N -1 0 347.172 1.908 50 30 EDEARM C[C@@H](C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1)N(C)CC(F)(F)F ZINC000194873986 442964060 /nfs/dbraw/zinc/96/40/60/442964060.db2.gz DISLJINKEDAUTA-VIFPVBQESA-N -1 0 349.334 1.246 50 30 EDEARM CCCCCCCNC(=O)C(C#N)=N[N-]c1nc[nH]c1C(=O)NC ZINC000252629789 443045280 /nfs/dbraw/zinc/04/52/80/443045280.db2.gz UNSSHEVQSNGFML-UHFFFAOYSA-N -1 0 333.396 1.147 50 30 EDEARM CC(=O)Nc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000004350598 440917449 /nfs/dbraw/zinc/91/74/49/440917449.db2.gz COLPLCMHWIHTJE-BXRZMRDGSA-N -1 0 334.357 1.041 50 30 EDEARM CCN(CC)c1ccc(C=[NH+][N-]c2nc(O)c(CC(=O)[O-])s2)cc1 ZINC000006078471 440979133 /nfs/dbraw/zinc/97/91/33/440979133.db2.gz MXNPGIULHHPZIE-VGSSETLESA-N -1 0 348.428 1.929 50 30 EDEARM C[C@@H](NC(=O)C1CCC1)C(=O)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000066230086 441514268 /nfs/dbraw/zinc/51/42/68/441514268.db2.gz XGAMROYALZABLX-MRVPVSSYSA-N -1 0 346.355 1.915 50 30 EDEARM C[C@@H](OC[C@H]1CCCO1)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000069284030 441914204 /nfs/dbraw/zinc/91/42/04/441914204.db2.gz XQVRAGMYVXDWDB-DGCLKSJQSA-N -1 0 338.385 1.788 50 30 EDEARM COC[C@](C)(C#N)/N=C(/[O-])c1cc(Br)c(C)n(C)c1=O ZINC000331227637 444451189 /nfs/dbraw/zinc/45/11/89/444451189.db2.gz YOZWFODKOKMBBG-ZDUSSCGKSA-N -1 0 342.193 1.690 50 30 EDEARM COc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)ccc1OCC#N ZINC000003355282 521937039 /nfs/dbraw/zinc/93/70/39/521937039.db2.gz OWHOSFWLMWMNKZ-RCFWFJCLSA-N -1 0 341.319 1.826 50 30 EDEARM Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccc(O)c(C(=O)[O-])c1 ZINC000004477472 210198814 /nfs/dbraw/zinc/19/88/14/210198814.db2.gz VUOQOUQWKRHHEB-PFLVAFOFSA-N -1 0 338.327 1.838 50 30 EDEARM CCn1nc(C)cc1C(=O)[N-]S(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000066737141 215073853 /nfs/dbraw/zinc/07/38/53/215073853.db2.gz BGDDMPFJRFPVES-UHFFFAOYSA-N -1 0 336.348 1.916 50 30 EDEARM Cc1c(C([O-])=C(C#N)C(=O)NC(C)C)nnn1-c1ccc(C)cc1 ZINC000103590690 204083908 /nfs/dbraw/zinc/08/39/08/204083908.db2.gz PCIRKRPSBMJSTE-AWEZNQCLSA-N -1 0 325.372 1.731 50 30 EDEARM C=CCN1C(=O)c2ccc(C(=O)N3CCCC[C@@H]3C(=O)[O-])cc2C1=O ZINC000009537219 211099487 /nfs/dbraw/zinc/09/94/87/211099487.db2.gz CAYLCPWWYXCPLY-CQSZACIVSA-N -1 0 342.351 1.548 50 30 EDEARM Cc1cc(N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])nc(C)c1C#N ZINC000095372260 301332462 /nfs/dbraw/zinc/33/24/62/301332462.db2.gz BLEIOHJIPFJSCA-CYBMUJFWSA-N -1 0 328.372 1.130 50 30 EDEARM N#CCC(=O)N1C[C@@H]([N-]C(=O)C(F)(F)F)CC[C@@H]1C(F)(F)F ZINC000408517760 303148146 /nfs/dbraw/zinc/14/81/46/303148146.db2.gz RNWSDTLJYWVGQT-NKWVEPMBSA-N -1 0 331.216 1.500 50 30 EDEARM C#CCOc1ccccc1/C=C1/SC(=S)N(CC(=O)[O-])C1=O ZINC000006210127 440984369 /nfs/dbraw/zinc/98/43/69/440984369.db2.gz HPWVTWLZSXUPHK-XYOKQWHBSA-N -1 0 333.390 1.984 50 30 EDEARM CS(=O)(=O)n1[n-]c(=N)c(N=Nc2cccc(C(F)(F)F)c2)c1N ZINC000101389146 441155628 /nfs/dbraw/zinc/15/56/28/441155628.db2.gz GWFGJYLZUQCUOL-NHVWSSKVSA-N -1 0 348.310 1.208 50 30 EDEARM NC(=O)COc1cccc(C(=O)[N-]S(=O)(=O)c2ccccc2)c1 ZINC000048406495 441304137 /nfs/dbraw/zinc/30/41/37/441304137.db2.gz ZTMQTVSFMGGPLA-UHFFFAOYSA-N -1 0 334.353 1.244 50 30 EDEARM Cc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccc(C#N)cc2)c(=O)[nH]1 ZINC000062674486 441308101 /nfs/dbraw/zinc/30/81/01/441308101.db2.gz IHCCKSWSWGUWDN-UHFFFAOYSA-N -1 0 331.353 1.390 50 30 EDEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)CN(C)Cc2ccccn2)C1 ZINC000091644027 441725135 /nfs/dbraw/zinc/72/51/35/441725135.db2.gz RAVUXXZFMCJXOB-SFHVURJKSA-N -1 0 331.416 1.783 50 30 EDEARM CCCN(C)S(=O)(=O)[N-]C(=O)c1coc(Br)c1 ZINC000096482964 442140733 /nfs/dbraw/zinc/14/07/33/442140733.db2.gz CFQWOHBOGNAOQN-UHFFFAOYSA-N -1 0 325.184 1.933 50 30 EDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@@H](c1ccccn1)[C@H]1C[C@@H](O)C1 ZINC000223842468 443095353 /nfs/dbraw/zinc/09/53/53/443095353.db2.gz XIZYLSACSKWNIA-AXAPSJFSSA-N -1 0 338.367 1.192 50 30 EDEARM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)[C@@H](C)OC[C@@H]1CCCO1 ZINC000070004797 526547167 /nfs/dbraw/zinc/54/71/67/526547167.db2.gz FCYATSXWSYLINV-MNOVXSKESA-N -1 0 332.378 1.521 50 30 EDEARM CCOC(=O)C(C#N)=N[N-]c1nc[nH]c1C(=O)NC1CCCCC1 ZINC000004635229 210234732 /nfs/dbraw/zinc/23/47/32/210234732.db2.gz XGLSHVGQPRVQNB-RGVLZGJSSA-N -1 0 332.364 1.327 50 30 EDEARM Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)[O-])cc2)c(=O)c1C#N ZINC000067225245 215124945 /nfs/dbraw/zinc/12/49/45/215124945.db2.gz UWSOWRXMXWVOJC-UHFFFAOYSA-N -1 0 325.324 1.674 50 30 EDEARM O=C([O-])c1ccc(NN=C2C(=O)[N-]C(=S)NC2=O)cc1Cl ZINC000038290753 213205840 /nfs/dbraw/zinc/20/58/40/213205840.db2.gz CMHJNFLNHVXEPF-UHFFFAOYSA-N -1 0 326.721 1.177 50 30 EDEARM CNc1ccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc1[N+](=O)[O-] ZINC000023425039 212376672 /nfs/dbraw/zinc/37/66/72/212376672.db2.gz CPFZIGVSIDMPFP-CSPWOOARSA-N -1 0 330.296 1.865 50 30 EDEARM C#CCOc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000009310657 211064542 /nfs/dbraw/zinc/06/45/42/211064542.db2.gz TUQAPAVVYPITKE-XYOKQWHBSA-N -1 0 333.390 1.984 50 30 EDEARM COCCN1C[C@@H](C(=O)C(C#N)=C([O-])c2cc(C)cc(C)c2)CC1=O ZINC000102765808 441171976 /nfs/dbraw/zinc/17/19/76/441171976.db2.gz ASHAOKIDOCNYHX-HOTGVXAUSA-N -1 0 342.395 1.690 50 30 EDEARM COC(=O)c1cccc(S(=O)(=O)[N-]C(=O)c2c(C)noc2C)c1 ZINC000058188909 441157232 /nfs/dbraw/zinc/15/72/32/441157232.db2.gz RCEWESSIIGFLDR-UHFFFAOYSA-N -1 0 338.341 1.772 50 30 EDEARM COc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc2c1OCCO2 ZINC000105640389 441261370 /nfs/dbraw/zinc/26/13/70/441261370.db2.gz MGURTFOWHSNIJZ-MJSXRHKHSA-N -1 0 344.319 1.695 50 30 EDEARM CCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1 ZINC000031610494 441532048 /nfs/dbraw/zinc/53/20/48/441532048.db2.gz IPMOCUNJWPMXPX-UHFFFAOYSA-N -1 0 344.396 1.545 50 30 EDEARM O=C(/C=N/O)NCCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000096286787 442109652 /nfs/dbraw/zinc/10/96/52/442109652.db2.gz HVBIWZZGOCRGNL-BLVHJZEXSA-N -1 0 328.712 1.339 50 30 EDEARM CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)[O-])c1csc(N)n1 ZINC000252602990 518774711 /nfs/dbraw/zinc/77/47/11/518774711.db2.gz FNRZBOJFRDVEOG-UHFFFAOYSA-N -1 0 329.378 1.651 50 30 EDEARM CCN(C(=O)Cc1c(C)nc2c(C#N)c[n-]n2c1=O)C1CCCC1 ZINC000048310320 213917865 /nfs/dbraw/zinc/91/78/65/213917865.db2.gz QWXARYLDWZKBIN-UHFFFAOYSA-N -1 0 327.388 1.949 50 30 EDEARM Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)[N-]S(C)(=O)=O ZINC000078556440 217076948 /nfs/dbraw/zinc/07/69/48/217076948.db2.gz VSTNSVOMRYFIOZ-UHFFFAOYSA-N -1 0 348.446 1.336 50 30 EDEARM C=CC[C@@]1(C(=O)[O-])CCCN(c2nccc(N3CCC(O)CC3)n2)C1 ZINC000091951533 218093564 /nfs/dbraw/zinc/09/35/64/218093564.db2.gz CRQCUKOKEWPYHA-GOSISDBHSA-N -1 0 346.431 1.685 50 30 EDEARM C=C(C)Cn1c2sc3c(c2c(=O)n(CC(=O)[O-])c1=O)CCCC3 ZINC000006755217 277788424 /nfs/dbraw/zinc/78/84/24/277788424.db2.gz XAWFBFDTTQJFNO-UHFFFAOYSA-N -1 0 334.397 1.764 50 30 EDEARM O=c1nc(N/N=C/c2ccc(O)cc2O)[n-]nc1Cc1ccccc1 ZINC000017028763 441235429 /nfs/dbraw/zinc/23/54/29/441235429.db2.gz HIVNMBRRBSFDLD-VCHYOVAHSA-N -1 0 337.339 1.613 50 30 EDEARM C[C@@H]1CN(c2ccc(-n3cc(C#N)c(=O)[n-]c3=O)cc2F)C[C@@H](C)O1 ZINC000048325384 441293608 /nfs/dbraw/zinc/29/36/08/441293608.db2.gz MJXGEXRWJJBRLF-GHMZBOCLSA-N -1 0 344.346 1.562 50 30 EDEARM C=CC[C@]1(C(=O)[O-])CCCN(c2cc(N)nc(N3CCOCC3)n2)C1 ZINC000091350745 441697048 /nfs/dbraw/zinc/69/70/48/441697048.db2.gz SGESFCTYYIQOKK-KRWDZBQOSA-N -1 0 347.419 1.143 50 30 EDEARM COc1cccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)c1 ZINC000042307228 441722976 /nfs/dbraw/zinc/72/29/76/441722976.db2.gz NEAWKLKMYQBJGV-UHFFFAOYSA-N -1 0 330.365 1.827 50 30 EDEARM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(C#N)cn3)ccc21 ZINC000174002748 526675075 /nfs/dbraw/zinc/67/50/75/526675075.db2.gz AASQKYMBFPAZIE-UHFFFAOYSA-N -1 0 342.380 1.663 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1nc(C(C)C)n(-c2ccccc2F)n1 ZINC000102708213 219223578 /nfs/dbraw/zinc/22/35/78/219223578.db2.gz KDODHKKZIMYJKT-SNVBAGLBSA-N -1 0 329.335 1.598 50 30 EDEARM Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cccc([N+](=O)[O-])c2[O-])n1 ZINC000036007973 213055345 /nfs/dbraw/zinc/05/53/45/213055345.db2.gz HOIIBWRLZZSDJT-LZYBPNLTSA-N -1 0 341.331 1.885 50 30 EDEARM Cc1cc(C(=O)[N-]S(C)(=O)=O)ccc1I ZINC000078442031 217053755 /nfs/dbraw/zinc/05/37/55/217053755.db2.gz MWNBCUCJKBESJR-UHFFFAOYSA-N -1 0 339.154 1.864 50 30 EDEARM Cn1cc(C#N)c([N-]S(=O)(=O)c2ccc(C(F)(F)F)nc2)n1 ZINC000097082343 218942830 /nfs/dbraw/zinc/94/28/30/218942830.db2.gz MDTUVMOTIUMFSO-UHFFFAOYSA-N -1 0 331.279 1.506 50 30 EDEARM CC(C)(C)c1ncc(/C=C\C(=O)[N-]S(=O)(=O)CCC#N)s1 ZINC000493090075 255190830 /nfs/dbraw/zinc/19/08/30/255190830.db2.gz UGDSDZQXKCRGES-WAYWQWQTSA-N -1 0 327.431 1.813 50 30 EDEARM CCOC(=O)C(C#N)=N[N-]c1[nH]cnc1C(=O)Nc1ccccc1C ZINC000005488822 440956973 /nfs/dbraw/zinc/95/69/73/440956973.db2.gz XXMBRDXDJGOFAX-CIAFOILYSA-N -1 0 340.343 1.825 50 30 EDEARM CCn1nc(C)c(S(=O)(=O)[N-]c2ccc(F)c(C#N)c2N)c1C ZINC000585136899 448707862 /nfs/dbraw/zinc/70/78/62/448707862.db2.gz YEAGQINHBACAEQ-UHFFFAOYSA-N -1 0 337.380 1.914 50 30 EDEARM O=C([O-])[C@@H](Cc1ccccc1)NC=C1C(=O)Oc2ccccc2C1=O ZINC000101735461 219160448 /nfs/dbraw/zinc/16/04/48/219160448.db2.gz UZCPGGXBKRIPNC-QKXCFHHRSA-N -1 0 337.331 1.958 50 30 EDEARM O=C([O-])COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000003574991 210057992 /nfs/dbraw/zinc/05/79/92/210057992.db2.gz KCBAQQOOIWPYMN-MHWRWJLKSA-N -1 0 334.353 1.462 50 30 EDEARM Cc1ccoc1C([O-])=C(C#N)C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000102765484 219228927 /nfs/dbraw/zinc/22/89/27/219228927.db2.gz NICDBEMSDHNOTI-NXEZZACHSA-N -1 0 342.273 1.890 50 30 EDEARM CN(C)S(=O)(=O)[N-]C(=O)c1cc(Br)ccc1F ZINC000048869293 213970447 /nfs/dbraw/zinc/97/04/47/213970447.db2.gz GXJGQTLABDSYMQ-UHFFFAOYSA-N -1 0 325.159 1.699 50 30 EDEARM O=C(C[C@@H]1CCCO1)[N-]S(=O)(=O)N1CCc2sccc2C1 ZINC000078556620 217077549 /nfs/dbraw/zinc/07/75/49/217077549.db2.gz ANKDSCRWOFUIGL-NSHDSACASA-N -1 0 330.431 1.877 50 30 EDEARM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)/C=C\c2cncc(F)c2)c1 ZINC000492273141 255166810 /nfs/dbraw/zinc/16/68/10/255166810.db2.gz ZXEVIZRTRDQNMC-PLNGDYQASA-N -1 0 345.355 1.752 50 30 EDEARM Cc1nc(/C=C/C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cs1 ZINC000042303972 441723627 /nfs/dbraw/zinc/72/36/27/441723627.db2.gz WCBDDXPXAUMSKC-QPJJXVBHSA-N -1 0 333.394 1.842 50 30 EDEARM N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2ncccn2)c1 ZINC000097114306 442171655 /nfs/dbraw/zinc/17/16/55/442171655.db2.gz LVFVNVAPUYSALM-UHFFFAOYSA-N -1 0 339.174 1.912 50 30 EDEARM N#Cc1ccccc1OC1CCC(NC(=O)c2n[nH]c(=O)[n-]2)CC1 ZINC000075137217 216574850 /nfs/dbraw/zinc/57/48/50/216574850.db2.gz HADCLFYSIRQEOT-UHFFFAOYSA-N -1 0 327.344 1.090 50 30 EDEARM C=CCNC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1[O-] ZINC000095406692 218343021 /nfs/dbraw/zinc/34/30/21/218343021.db2.gz YVOKSWJDAGMAOO-UHFFFAOYSA-N -1 0 346.408 1.787 50 30 EDEARM C/C(=N\c1cc(S(N)(=O)=O)ccc1O)c1c([O-])cc(C)oc1=O ZINC000227173232 533416459 /nfs/dbraw/zinc/41/64/59/533416459.db2.gz UWKKWRTXPHIIBV-LZYBPNLTSA-N -1 0 338.341 1.148 50 30 EDEARM CCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000005738374 440967114 /nfs/dbraw/zinc/96/71/14/440967114.db2.gz DWKGYZQXZUGGDM-GFQQVXNGSA-N -1 0 335.385 1.872 50 30 EDEARM CNC(=O)c1[nH]cnc1[N-]N=C(C#N)C(=O)Nc1cccc(C)c1 ZINC000005885392 440972591 /nfs/dbraw/zinc/97/25/91/440972591.db2.gz ACJFVBGEASSDDS-NHDPSOOVSA-N -1 0 325.332 1.657 50 30 EDEARM CN1N=C(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2F)CCC1=O ZINC000058267684 441168358 /nfs/dbraw/zinc/16/83/58/441168358.db2.gz UURIZWWPWSMLFF-UHFFFAOYSA-N -1 0 347.755 1.733 50 30 EDEARM CCOC([O-])=C([N+]#N)C(=O)[N-]S(=O)(=O)Nc1ccc(F)cc1 ZINC000136680607 441715239 /nfs/dbraw/zinc/71/52/39/441715239.db2.gz HFVWTEJEHXYTOB-UHFFFAOYSA-O -1 0 331.305 1.215 50 30 EDEARM O=C([N-]S(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1ccoc1 ZINC000078707522 441964293 /nfs/dbraw/zinc/96/42/93/441964293.db2.gz QFAQLWQRGJZJEE-UHFFFAOYSA-N -1 0 349.412 1.647 50 30 EDEARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)NC1=O)CCC2 ZINC000100572930 219101940 /nfs/dbraw/zinc/10/19/40/219101940.db2.gz RAMFRMLIIXXEFR-OMCISZLKSA-N -1 0 349.368 1.098 50 30 EDEARM C=CCOC(=O)NCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000066325941 215033124 /nfs/dbraw/zinc/03/31/24/215033124.db2.gz XBYXSRARVOECHD-ZDUSSCGKSA-N -1 0 336.344 1.668 50 30 EDEARM CCCc1nc(C([O-])=C(C#N)C(=O)NC)nn1-c1ccccc1F ZINC000102708172 219223688 /nfs/dbraw/zinc/22/36/88/219223688.db2.gz NSFFCNUFUUAXFD-JTQLQIEISA-N -1 0 329.335 1.427 50 30 EDEARM N#C[C@@H](Cn1[n-]c(C(F)(F)F)cc1=O)C(=O)Nc1ccccn1 ZINC000181293302 234144632 /nfs/dbraw/zinc/14/46/32/234144632.db2.gz ALTQCBIQRVBNCN-QMMMGPOBSA-N -1 0 325.250 1.781 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1csc(I)c1 ZINC000101017714 290526221 /nfs/dbraw/zinc/52/62/21/290526221.db2.gz OKJPETFONUNLOT-LURJTMIESA-N -1 0 334.138 1.421 50 30 EDEARM Cn1cc([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C[C@@H]2CCCCO2)cn1 ZINC000078556617 236971398 /nfs/dbraw/zinc/97/13/98/236971398.db2.gz KNSZKHYLYIRJTQ-RWMBFGLXSA-N -1 0 327.406 1.379 50 30 EDEARM Cc1cnn(C2(C(=O)[O-])CCN(C(=O)c3ccccc3C#N)CC2)c1 ZINC000072477073 216255496 /nfs/dbraw/zinc/25/54/96/216255496.db2.gz MFJRXJGKIOTTFE-UHFFFAOYSA-N -1 0 338.367 1.779 50 30 EDEARM Cn1ncc(C#N)c1[N-]S(=O)(=O)c1cnn(-c2ccccc2F)c1 ZINC000156288090 224599834 /nfs/dbraw/zinc/59/98/34/224599834.db2.gz OGILVZLMAGRUCR-UHFFFAOYSA-N -1 0 346.347 1.417 50 30 EDEARM COC(C)(C)CCS(=O)(=O)[N-]C(=O)c1cnn2c1CCCC2 ZINC000328595702 258042912 /nfs/dbraw/zinc/04/29/12/258042912.db2.gz BJPZVFYHYVLCGW-UHFFFAOYSA-N -1 0 329.422 1.669 50 30 EDEARM CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000530143994 267327828 /nfs/dbraw/zinc/32/78/28/267327828.db2.gz WRLBHKCUYYMDGP-AOOOYVTPSA-N -1 0 328.777 1.695 50 30 EDEARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccccc1C(F)(F)F ZINC000100527680 281699444 /nfs/dbraw/zinc/69/94/44/281699444.db2.gz JFMSHBJRUARVTQ-GIJQJNRQSA-N -1 0 329.307 1.935 50 30 EDEARM Cn1cc(C([O-])=C(C#N)C(=O)NC[C@H]2CCCO2)c2ccccc21 ZINC000103259603 441179576 /nfs/dbraw/zinc/17/95/76/441179576.db2.gz QMGSTMHRHRQVAG-OCCSQVGLSA-N -1 0 325.368 1.796 50 30 EDEARM COCCN1C[C@H](C(=O)C(C#N)=C([O-])c2ccc(C)s2)CC1=O ZINC000100871561 441153273 /nfs/dbraw/zinc/15/32/73/441153273.db2.gz CDKLMCICXCTILA-VXGBXAGGSA-N -1 0 334.397 1.443 50 30 EDEARM CCOC(=O)c1sc([N-]N=C2C(=O)NN=C2C(F)(F)F)nc1C ZINC000075260751 441515356 /nfs/dbraw/zinc/51/53/56/441515356.db2.gz PMVRXZRUSVTVBM-UHFFFAOYSA-N -1 0 349.294 2.285 50 30 EDEARM CC(C)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000031619785 441532775 /nfs/dbraw/zinc/53/27/75/441532775.db2.gz SZIHTUVIAATSSL-UHFFFAOYSA-N -1 0 328.397 1.925 50 30 EDEARM COc1ccc(C(=O)N2CCc3[n-]c(=O)c(C#N)cc3C2)cc1OC ZINC000225681177 443117933 /nfs/dbraw/zinc/11/79/33/443117933.db2.gz CKYJNQIHUOUSSZ-UHFFFAOYSA-N -1 0 339.351 1.462 50 30 EDEARM C[C@@H](OCC1CC1)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000064665968 525900427 /nfs/dbraw/zinc/90/04/27/525900427.db2.gz SJXWKCFFQVYKHS-SNVBAGLBSA-N -1 0 341.385 1.918 50 30 EDEARM COC(=O)C1CCN(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CC1 ZINC000052767452 214143534 /nfs/dbraw/zinc/14/35/34/214143534.db2.gz JKGSVGSPEURCMB-LLVKDONJSA-N -1 0 330.406 1.429 50 30 EDEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CCS(=O)(=O)C2)cc1C ZINC000066887376 215091417 /nfs/dbraw/zinc/09/14/17/215091417.db2.gz PLIJELKWMHUQPV-SNVBAGLBSA-N -1 0 347.414 1.084 50 30 EDEARM COc1ccc(C=NNC2=NC(=O)C[C@@H](C(=O)[O-])S2)cc1OC ZINC000000500756 209637101 /nfs/dbraw/zinc/63/71/01/209637101.db2.gz OKHRAHQJUGNFIV-BXRZMRDGSA-N -1 0 337.357 1.100 50 30 EDEARM Cc1[n-][nH]c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012413087 211373438 /nfs/dbraw/zinc/37/34/38/211373438.db2.gz NYBMUKIVQCIDID-UHFFFAOYSA-N -1 0 349.416 1.135 50 30 EDEARM CCOC(=O)C(C#N)=N[N-]c1cc(C(N)=O)c(Cl)cc1Cl ZINC000000433356 440823176 /nfs/dbraw/zinc/82/31/76/440823176.db2.gz DJBFPBUCUAAFBA-VCHYOVAHSA-N -1 0 329.143 1.947 50 30 EDEARM COC(=O)C(OC)(OC)[C@H](c1ccc(OC)cc1)[C@@H](C#N)C(=O)[O-] ZINC000004568210 440923100 /nfs/dbraw/zinc/92/31/00/440923100.db2.gz HGKSIAYIAGUPIA-CHWSQXEVSA-N -1 0 337.328 1.165 50 30 EDEARM O=C1NC(=O)C(=N[N-]c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1 ZINC000006862866 441021269 /nfs/dbraw/zinc/02/12/69/441021269.db2.gz YSWYEESQSGLDER-UHFFFAOYSA-N -1 0 345.193 1.588 50 30 EDEARM Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)nn1CCC#N ZINC000408515813 447670347 /nfs/dbraw/zinc/67/03/47/447670347.db2.gz UFSJKHVAMJYPRH-UHFFFAOYSA-N -1 0 335.345 1.814 50 30 EDEARM CCCCNC(=O)N=S(=O)([O-])c1ccc2c(c1)CCN2C(C)=O ZINC000040116175 520554670 /nfs/dbraw/zinc/55/46/70/520554670.db2.gz JARLZBOWIFCJLV-UHFFFAOYSA-N -1 0 339.417 1.588 50 30 EDEARM CCCc1cc(=O)[nH]c(NN=Cc2cc([N+](=O)[O-])cc(OC)c2[O-])n1 ZINC000032511725 212807631 /nfs/dbraw/zinc/80/76/31/212807631.db2.gz SXSCVMGMUCRYIC-LZYBPNLTSA-N -1 0 347.331 1.791 50 30 EDEARM Cc1cnn(C2(C(=O)[O-])CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000072409776 216201454 /nfs/dbraw/zinc/20/14/54/216201454.db2.gz WSCICKNMEQALDV-UHFFFAOYSA-N -1 0 338.367 1.779 50 30 EDEARM C[C@H](NC(=NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000004696570 299005500 /nfs/dbraw/zinc/00/55/00/299005500.db2.gz MSCIYQQZENCOQY-LBPRGKRZSA-N -1 0 332.381 1.885 50 30 EDEARM C=CCn1c(=O)cc([O-])nc1SCC(=O)Nc1ccccc1OC ZINC000001406664 440844343 /nfs/dbraw/zinc/84/43/43/440844343.db2.gz ZHUFIIGKNSKLQY-UHFFFAOYSA-N -1 0 347.396 1.874 50 30 EDEARM COc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)cc(OC)c1OC ZINC000000453251 440823336 /nfs/dbraw/zinc/82/33/36/440823336.db2.gz OUGFMJPFLVWXDP-VIZOYTHASA-N -1 0 336.373 1.517 50 30 EDEARM CCCC[C@H]1C(=O)N(C)CCN1C(=O)c1cc(C#N)c(=O)[n-]c1C ZINC000077539941 441800469 /nfs/dbraw/zinc/80/04/69/441800469.db2.gz KRJDRBSRUGMMTO-AWEZNQCLSA-N -1 0 330.388 1.440 50 30 EDEARM CN(Cc1ccccc1)S(=O)(=O)[N-]C(=O)CCCn1cccn1 ZINC000078556491 441944368 /nfs/dbraw/zinc/94/43/68/441944368.db2.gz QCKHZPMDGUVJHP-UHFFFAOYSA-N -1 0 336.417 1.997 50 30 EDEARM CN(Cc1ccccc1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1c1cnn(C)c1 ZINC000078556495 441944855 /nfs/dbraw/zinc/94/48/55/441944855.db2.gz YXLUSIMVTZQBCF-HUUCEWRRSA-N -1 0 348.428 1.857 50 30 EDEARM CN(C)c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)nc1 ZINC000095941013 441954551 /nfs/dbraw/zinc/95/45/51/441954551.db2.gz KVDWGJBVGDVNPY-UHFFFAOYSA-N -1 0 336.804 2.473 50 30 EDEARM CC[C@@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)c1ccccc1 ZINC000585121446 448700543 /nfs/dbraw/zinc/70/05/43/448700543.db2.gz PMHZTPVIXTZANW-CQSZACIVSA-N -1 0 326.356 1.478 50 30 EDEARM Cc1ccc(S(=O)(=O)[N-]NC(=S)NC[C@H]2CCCO2)cc1 ZINC000000419884 525513689 /nfs/dbraw/zinc/51/36/89/525513689.db2.gz HRNAHDNEXKQJNS-LLVKDONJSA-N -1 0 329.447 1.243 50 30 EDEARM C#CCCCCC(=O)[N-]S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2 ZINC000864088120 596752286 /nfs/dbraw/zinc/75/22/86/596752286.db2.gz YZOQAGUBNITSNW-UHFFFAOYSA-N -1 0 348.424 1.915 50 30 EDEARM Cc1noc(C)c1CCC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000042302853 213492353 /nfs/dbraw/zinc/49/23/53/213492353.db2.gz NFLDSTMHGXNHBA-UHFFFAOYSA-N -1 0 333.369 1.601 50 30 EDEARM C=CCOC[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1F)C(=O)[O-] ZINC000263000569 249326411 /nfs/dbraw/zinc/32/64/11/249326411.db2.gz MHDKXLNHOXISNN-MDZLAQPJSA-N -1 0 325.311 1.840 50 30 EDEARM N#Cc1nc(NC(=O)[C@@H]2COc3ccc(Cl)cc3C2)[n-]c1C#N ZINC000045579925 303216471 /nfs/dbraw/zinc/21/64/71/303216471.db2.gz GJEWRTNIDSTQPE-VIFPVBQESA-N -1 0 327.731 1.996 50 30 EDEARM C[C@H]1CCc2ccccc2N1S(=O)(=O)[N-]C(=O)c1cnn(C)c1 ZINC000071859338 441171273 /nfs/dbraw/zinc/17/12/73/441171273.db2.gz AKBZNDDTZRZVDF-NSHDSACASA-N -1 0 334.401 1.811 50 30 EDEARM COCCN1C[C@H](C(=O)C(C#N)=C([O-])c2cc(C)cc(C)c2)CC1=O ZINC000102765803 441171620 /nfs/dbraw/zinc/17/16/20/441171620.db2.gz ASHAOKIDOCNYHX-HZPDHXFCSA-N -1 0 342.395 1.690 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1csc(-c2ccc3c(c2)OCCO3)n1 ZINC000101027652 441154486 /nfs/dbraw/zinc/15/44/86/441154486.db2.gz WLLDXBFGHNZVMV-JTQLQIEISA-N -1 0 343.364 1.650 50 30 EDEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)c2ccco2)c1 ZINC000054487050 441581176 /nfs/dbraw/zinc/58/11/76/441581176.db2.gz WHVKIWNWLLWCEY-UHFFFAOYSA-N -1 0 329.355 1.377 50 30 EDEARM C[C@H](OC[C@H]1CCCO1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000069282987 441914070 /nfs/dbraw/zinc/91/40/70/441914070.db2.gz CNQXQPDRPNXAIR-WCQYABFASA-N -1 0 338.385 1.788 50 30 EDEARM COc1cc(C=NNc2nnc(-c3ccccc3)c(=O)[n-]2)ccc1O ZINC000004158764 521995017 /nfs/dbraw/zinc/99/50/17/521995017.db2.gz TXTVDLLPOQBSPE-VCHYOVAHSA-N -1 0 337.339 1.992 50 30 EDEARM COc1ccc(-c2ccc(CN=Nc3nnn[n-]3)o2)c([N+](=O)[O-])c1 ZINC000004150956 523127083 /nfs/dbraw/zinc/12/70/83/523127083.db2.gz LXXMUDAOXJBWQW-VGOFMYFVSA-N -1 0 329.276 1.823 50 30 EDEARM COC(=O)C[C@@H](c1ccnn1C)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000218167334 536313366 /nfs/dbraw/zinc/31/33/66/536313366.db2.gz XKVMQGBBYPEGPU-LBPRGKRZSA-N -1 0 340.335 1.958 50 30 EDEARM COc1nc(C)nc(NC(=O)N=S(=O)([O-])c2ccc(C)cc2)n1 ZINC000004108493 210122663 /nfs/dbraw/zinc/12/26/63/210122663.db2.gz OHQPZBALFAOZNX-UHFFFAOYSA-N -1 0 337.361 1.212 50 30 EDEARM Cc1c(C(=O)[N-]S(=O)(=O)N2CCc3sccc3C2)cnn1C ZINC000078556623 217077112 /nfs/dbraw/zinc/07/71/12/217077112.db2.gz GJGULTOOGWFKEJ-UHFFFAOYSA-N -1 0 340.430 1.398 50 30 EDEARM CS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC000078984520 217163753 /nfs/dbraw/zinc/16/37/53/217163753.db2.gz DAZSTKCSRWTFJY-ZETCQYMHSA-N -1 0 347.374 1.177 50 30 EDEARM CCOc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000000984857 440835627 /nfs/dbraw/zinc/83/56/27/440835627.db2.gz HGHCZAAUZKUWFF-UDPFGDFPSA-N -1 0 335.385 1.872 50 30 EDEARM N#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000001406315 440844947 /nfs/dbraw/zinc/84/49/47/440844947.db2.gz BEGPCWOPUVAXQP-OAHLLOKOSA-N -1 0 330.365 1.532 50 30 EDEARM Cn1cccc1/C=N/n1c([O-])nc2c3cc(F)ccc3[nH]c2c1=O ZINC000008770085 441100900 /nfs/dbraw/zinc/10/09/00/441100900.db2.gz VOPXRKBFTSRJIH-QGMBQPNBSA-N -1 0 325.303 1.943 50 30 EDEARM Cc1ccoc1C(=O)[N-]S(=O)(=O)c1ccc(CNC(N)=O)cc1 ZINC000062677633 441308281 /nfs/dbraw/zinc/30/82/81/441308281.db2.gz ZLNMAVXRAXFTJE-UHFFFAOYSA-N -1 0 337.357 1.450 50 30 EDEARM C[C@@H](OC[C@@H]1CCCO1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000069282983 441913929 /nfs/dbraw/zinc/91/39/29/441913929.db2.gz CNQXQPDRPNXAIR-YPMHNXCESA-N -1 0 338.385 1.788 50 30 EDEARM COC(=O)c1coc(C([O-])=C(C#N)c2nnc3n2CCCCC3)c1 ZINC000185258483 522368299 /nfs/dbraw/zinc/36/82/99/522368299.db2.gz APCYJWPLHLGAIQ-LLVKDONJSA-N -1 0 328.328 1.874 50 30 EDEARM N#CCOc1ccc(CC(=O)[N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000089783490 534691747 /nfs/dbraw/zinc/69/17/47/534691747.db2.gz SIMOSCGXJFWLFC-UHFFFAOYSA-N -1 0 348.355 1.776 50 30 EDEARM O=C([O-])c1cc(C(=O)/C=C\c2cnc(N3CCOCC3)nc2)cs1 ZINC000098055801 219075502 /nfs/dbraw/zinc/07/55/02/219075502.db2.gz IHHBWNSJXLHQOG-UPHRSURJSA-N -1 0 345.380 1.969 50 30 EDEARM COc1c2c(cc(CCN(C)C(=O)NC(C)C)c1/C=N/[O-])OCO2 ZINC000100762741 219105862 /nfs/dbraw/zinc/10/58/62/219105862.db2.gz RTBAQOGGQQNOHH-CAOOACKPSA-N -1 0 337.376 1.824 50 30 EDEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2cc(Cl)ccc2O)NC1=O ZINC000004351466 210178040 /nfs/dbraw/zinc/17/80/40/210178040.db2.gz ZTMGGBGYGUODLF-QFKBZZQOSA-N -1 0 327.749 1.442 50 30 EDEARM O=C([O-])CC/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000002840424 209924741 /nfs/dbraw/zinc/92/47/41/209924741.db2.gz HZJZWUBKCCETFH-UHFFFAOYSA-N -1 0 332.381 1.886 50 30 EDEARM CSCC[C@H](NC(=O)Cc1ccccc1)C(=O)[N-]S(C)(=O)=O ZINC000079029102 217177840 /nfs/dbraw/zinc/17/78/40/217177840.db2.gz QRGDBRWFDYQVQR-LBPRGKRZSA-N -1 0 344.458 1.383 50 30 EDEARM C=CC[C@@]1(C(=O)[O-])CCCN(c2cc(N3CCOCC3)ncn2)C1 ZINC000091645873 218038744 /nfs/dbraw/zinc/03/87/44/218038744.db2.gz KYCVBRVUMZXCLS-QGZVFWFLSA-N -1 0 332.404 1.561 50 30 EDEARM C[C@@H]1c2c(c(O)ccc2F)C(=O)/C1=C/c1cn(C)c(=O)n(C)c1=O ZINC000102763547 289066535 /nfs/dbraw/zinc/06/65/35/289066535.db2.gz ZBEXEWNDFAHWOG-QMEHYBMDSA-N -1 0 330.315 1.312 50 30 EDEARM Nc1nonc1C(=O)NCC/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000002250176 440858006 /nfs/dbraw/zinc/85/80/06/440858006.db2.gz QGMNQDKABONWRH-FZSIALSZSA-N -1 0 344.158 1.513 50 30 EDEARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CC#N)cc2)nc(C)n1 ZINC000002736520 440873224 /nfs/dbraw/zinc/87/32/24/440873224.db2.gz YPVZHNQNYHHUSY-UHFFFAOYSA-N -1 0 345.384 1.746 50 30 EDEARM C=CCn1c(=O)c2ccc(C(=O)[O-])cc2nc1S[C@@H]1CCOC1=O ZINC000006905019 441023360 /nfs/dbraw/zinc/02/33/60/441023360.db2.gz CWWVDWZLTMIELZ-GFCCVEGCSA-N -1 0 346.364 1.688 50 30 EDEARM COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1Cl ZINC000006645455 441002835 /nfs/dbraw/zinc/00/28/35/441002835.db2.gz RCCVHLXGDZTRFP-JFEKIERCSA-N -1 0 341.776 1.745 50 30 EDEARM CCn1nc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1=O ZINC000071921180 441197132 /nfs/dbraw/zinc/19/71/32/441197132.db2.gz JGANNFVKLGZBMR-UHFFFAOYSA-N -1 0 341.776 1.610 50 30 EDEARM Cn1cc([C@@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)C[C@@H]2CCCCO2)cn1 ZINC000078556615 441944472 /nfs/dbraw/zinc/94/44/72/441944472.db2.gz KNSZKHYLYIRJTQ-AVGNSLFASA-N -1 0 327.406 1.379 50 30 EDEARM Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCOC1 ZINC000170652327 442242651 /nfs/dbraw/zinc/24/26/51/442242651.db2.gz LPOAIJIHUKLOIS-ZDUSSCGKSA-N -1 0 336.413 1.878 50 30 EDEARM Cc1ccc(S(=O)(=O)[N-]NC(=S)NC[C@@H]2CCCO2)cc1 ZINC000000419885 525514679 /nfs/dbraw/zinc/51/46/79/525514679.db2.gz HRNAHDNEXKQJNS-NSHDSACASA-N -1 0 329.447 1.243 50 30 EDEARM C=C(C)CN(C)S(=O)(=O)c1cnc(C(F)(F)F)c(C(=O)[O-])c1 ZINC000888097607 591028121 /nfs/dbraw/zinc/02/81/21/591028121.db2.gz UKGLRTLSQYHBPS-UHFFFAOYSA-N -1 0 338.307 1.995 50 30 EDEARM COC(=O)C[C@H](c1ccnn1C)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000218167428 241301289 /nfs/dbraw/zinc/30/12/89/241301289.db2.gz XKVMQGBBYPEGPU-GFCCVEGCSA-N -1 0 340.335 1.958 50 30 EDEARM Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000001579540 440848904 /nfs/dbraw/zinc/84/89/04/440848904.db2.gz SOGPPWOOSMJVHA-OQLLNIDSSA-N -1 0 335.341 1.921 50 30 EDEARM COCCN1C[C@@H](C(=O)C(C#N)=C([O-])c2cc(C)cc(C)c2)CC1=O ZINC000102765806 441171568 /nfs/dbraw/zinc/17/15/68/441171568.db2.gz ASHAOKIDOCNYHX-JKSUJKDBSA-N -1 0 342.395 1.690 50 30 EDEARM Cc1noc(C)c1CCC(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000042306127 441723814 /nfs/dbraw/zinc/72/38/14/441723814.db2.gz RRHFOUGJWXEWIG-UHFFFAOYSA-N -1 0 347.396 1.742 50 30 EDEARM N#Cc1ccc(S(=O)(=O)N(CC(=O)[O-])CC2CC2)c(Cl)c1 ZINC000126040500 442072081 /nfs/dbraw/zinc/07/20/81/442072081.db2.gz OABWRPGXOKGDSU-UHFFFAOYSA-N -1 0 328.777 1.697 50 30 EDEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)NCc2ccc3c(c2)OCO3)C1=O ZINC000101034598 219114428 /nfs/dbraw/zinc/11/44/28/219114428.db2.gz JDMLLDCIHDNPPU-GXDHUFHOSA-N -1 0 343.339 1.043 50 30 EDEARM Cc1nc(-c2cnn(C)c2)sc1C([O-])=C(C#N)C(=O)NC(C)C ZINC000102752397 219227181 /nfs/dbraw/zinc/22/71/81/219227181.db2.gz QQVCYPWQFAPDNX-NSHDSACASA-N -1 0 331.401 1.699 50 30 EDEARM Cc1cnc2c(cccc2S(=O)(=O)[N-]C(=O)CSCC#N)c1 ZINC000040553483 213348061 /nfs/dbraw/zinc/34/80/61/213348061.db2.gz XVACVCZGYDLGHD-UHFFFAOYSA-N -1 0 335.410 1.605 50 30 EDEARM C/C(=N/N=C1/NC(=O)[C@@H](CC(=O)[O-])S1)[C@@H]1COc2ccccc2O1 ZINC000009425699 211082762 /nfs/dbraw/zinc/08/27/62/211082762.db2.gz TYGWYOQVTYWECS-YQVOISPYSA-N -1 0 349.368 1.265 50 30 EDEARM CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[n-]2)C1 ZINC000012544330 278389914 /nfs/dbraw/zinc/38/99/14/278389914.db2.gz PIEPZBGTNMKJIS-SNVBAGLBSA-N -1 0 344.375 1.739 50 30 EDEARM CNC(=O)C(C#N)=N[N-]c1nc[nH]c1C(=O)Nc1ccccc1C ZINC000005885754 440972488 /nfs/dbraw/zinc/97/24/88/440972488.db2.gz CKJKPRJSZFVYJU-NHDPSOOVSA-N -1 0 325.332 1.008 50 30 EDEARM N#Cc1cnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])nc1N ZINC000012859932 441146530 /nfs/dbraw/zinc/14/65/30/441146530.db2.gz KZPRBZSAVDKDET-UHFFFAOYSA-N -1 0 346.328 1.275 50 30 EDEARM N#CC(C(=O)NC[C@H]1CCCO1)=C([O-])c1ccccc1OC(F)F ZINC000103502337 441183333 /nfs/dbraw/zinc/18/33/33/441183333.db2.gz IPQDAWOHHLQUSB-ZYHUDNBSSA-N -1 0 338.310 1.906 50 30 EDEARM Cc1nn(C)c(C)c1C(=O)[N-]S(=O)(=O)c1ncn(C)c1Cl ZINC000058054424 441149674 /nfs/dbraw/zinc/14/96/74/441149674.db2.gz APNVNJPCOBYBHW-UHFFFAOYSA-N -1 0 331.785 1.117 50 30 EDEARM N#Cc1nc(NC(=O)CCCn2nnc(-c3ccccc3)n2)[n-]c1C#N ZINC000058407358 441192267 /nfs/dbraw/zinc/19/22/67/441192267.db2.gz XFBINRIMNCDGNS-UHFFFAOYSA-N -1 0 347.342 1.225 50 30 EDEARM Cc1nc(=O)[n-]c(SCC(=O)N[C@@H](C)c2ccccc2)c1C#N ZINC000032776361 441571444 /nfs/dbraw/zinc/57/14/44/441571444.db2.gz LQRBCOKRLMSSLE-JTQLQIEISA-N -1 0 328.397 1.920 50 30 EDEARM C=C(C)C[C@@H](NS(=O)(=O)c1c(C)nn(C(C)C)c1C)C(=O)[O-] ZINC000864092828 596753534 /nfs/dbraw/zinc/75/35/34/596753534.db2.gz ZWGMDNBHKDYIHE-GFCCVEGCSA-N -1 0 329.422 1.779 50 30 EDEARM CSCC[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)[O-] ZINC000004687033 210247726 /nfs/dbraw/zinc/24/77/26/210247726.db2.gz PEOGJKKYAGYNED-LLVKDONJSA-N -1 0 341.454 1.807 50 30 EDEARM C#CCNC(=O)Cc1c(C)[n-]n(-c2cccc(Br)c2)c1=O ZINC000101254286 219119445 /nfs/dbraw/zinc/11/94/45/219119445.db2.gz VBKQGTQYROUKOG-CYBMUJFWSA-N -1 0 348.200 1.927 50 30 EDEARM CC(=O)Nc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000004351520 210177472 /nfs/dbraw/zinc/17/74/72/210177472.db2.gz IQPDIAZSTOJVFQ-MEBUONCMSA-N -1 0 348.384 1.431 50 30 EDEARM C=CC[C@@]1(C(=O)[O-])CCCN(S(=O)(=O)c2cnn(CCC)c2)C1 ZINC000091574831 218023835 /nfs/dbraw/zinc/02/38/35/218023835.db2.gz HXBZPKGDFWNHOX-OAHLLOKOSA-N -1 0 341.433 1.725 50 30 EDEARM N#Cc1c(N2CCOCC2)nn2cc(C(=O)c3ccccc3[O-])cnc12 ZINC000006550340 440997637 /nfs/dbraw/zinc/99/76/37/440997637.db2.gz TWIVPCFINUSSSR-UHFFFAOYSA-N -1 0 349.350 1.374 50 30 EDEARM N#Cc1cn(Cc2ccnc(OCc3ccccc3)c2)c(=O)[n-]c1=O ZINC000048229401 441275189 /nfs/dbraw/zinc/27/51/89/441275189.db2.gz UZAVSEKBZVGVDY-UHFFFAOYSA-N -1 0 334.335 1.843 50 30 EDEARM CCOc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000048509761 441310592 /nfs/dbraw/zinc/31/05/92/441310592.db2.gz FYUZNDMCABCPBI-UHFFFAOYSA-N -1 0 348.380 1.878 50 30 EDEARM N#Cc1cc2n(n1)CCCN(C(=O)c1ccccc1NCC(=O)[O-])C2 ZINC000065492918 441445711 /nfs/dbraw/zinc/44/57/11/441445711.db2.gz VOHFVENUYBJFJU-UHFFFAOYSA-N -1 0 339.355 1.297 50 30 EDEARM COc1ccccc1NC(=O)CSc1[n-]c(=O)nc(C)c1C#N ZINC000032776362 441570692 /nfs/dbraw/zinc/57/06/92/441570692.db2.gz QQWJIMKRTOSBNC-UHFFFAOYSA-N -1 0 330.369 1.689 50 30 EDEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(C(N)=O)cc2)cc1C ZINC000066887035 441579474 /nfs/dbraw/zinc/57/94/74/441579474.db2.gz VPTPIUATSRBVCO-UHFFFAOYSA-N -1 0 348.380 1.796 50 30 EDEARM C=CCNC(=O)CCc1nnc(-c2ccc(OCC)cc2)[n-]c1=O ZINC000034762935 441601137 /nfs/dbraw/zinc/60/11/37/441601137.db2.gz GVCJKZBVVDJALO-UHFFFAOYSA-N -1 0 328.372 1.878 50 30 EDEARM Cc1c(C(=O)[N-]S(=O)(=O)c2cn(C)c3ccccc23)cnn1C ZINC000096485700 442141413 /nfs/dbraw/zinc/14/14/13/442141413.db2.gz RMYJSOIDMMRBFI-UHFFFAOYSA-N -1 0 332.385 1.914 50 30 EDEARM Cn1cc(C#N)cc1C(=O)[N-]S(=O)(=O)Cc1cccc(C#N)c1 ZINC000170656445 442243718 /nfs/dbraw/zinc/24/37/18/442243718.db2.gz ORYKHSGBZLIAEH-UHFFFAOYSA-N -1 0 328.353 1.028 50 30 EDEARM N#Cc1ccccc1N1CCCN(C(=O)c2csc(=O)[nH]2)CC1 ZINC000253419658 443063540 /nfs/dbraw/zinc/06/35/40/443063540.db2.gz APOLKWGLGIRCRE-UHFFFAOYSA-N -1 0 328.397 1.661 50 30 EDEARM COC(=O)C1CCN(S(=O)(=O)[N-]C(=O)c2ccccc2)CC1 ZINC000052767230 214143787 /nfs/dbraw/zinc/14/37/87/214143787.db2.gz ZBMPKKKYQSOKNV-UHFFFAOYSA-N -1 0 326.374 1.121 50 30 EDEARM CC/C(=N\c1cccc(C(=O)OC)c1)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000102442956 219203732 /nfs/dbraw/zinc/20/37/32/219203732.db2.gz SBYTUYMBXLAACY-LDADJPATSA-N -1 0 345.355 1.107 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1ccc(OCC(F)(F)C(F)F)nc1 ZINC000102765615 219228772 /nfs/dbraw/zinc/22/87/72/219228772.db2.gz RVPLBOIQCIDOAQ-MRVPVSSYSA-N -1 0 333.241 1.429 50 30 EDEARM CC(=O)N1CC2(C[C@H]1C(=O)[O-])CCN(c1ncccc1C#N)CC2 ZINC000091965917 218096075 /nfs/dbraw/zinc/09/60/75/218096075.db2.gz GFYDUGYUECUQRO-AWEZNQCLSA-N -1 0 328.372 1.245 50 30 EDEARM NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cccc(C(=O)[O-])c1 ZINC000003227205 440892140 /nfs/dbraw/zinc/89/21/40/440892140.db2.gz ZGZTWAGMCRPEPT-UHFFFAOYSA-N -1 0 334.335 1.978 50 30 EDEARM COc1cccc(S(=O)(=O)[N-]C(=O)CCCNC(=O)C2CC2)c1 ZINC000058187409 441156832 /nfs/dbraw/zinc/15/68/32/441156832.db2.gz DARNIPJWFDHJMZ-UHFFFAOYSA-N -1 0 340.401 1.647 50 30 EDEARM CC#CCS(=O)(=O)[N-]C(=O)c1cc(F)cc(Br)c1 ZINC000225525276 443109918 /nfs/dbraw/zinc/10/99/18/443109918.db2.gz FBQZSYNLTNLLJO-UHFFFAOYSA-N -1 0 334.166 1.671 50 30 EDEARM NS(=O)(=O)c1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1 ZINC000100916471 219110835 /nfs/dbraw/zinc/11/08/35/219110835.db2.gz WKNBRGAPJQRDRO-LCYFTJDESA-N -1 0 344.348 1.432 50 30 EDEARM COC(=O)c1sc([N-]S(=O)(=O)c2cccc(C#N)c2)nc1C ZINC000066250264 215026210 /nfs/dbraw/zinc/02/62/10/215026210.db2.gz XOOJUVVTDYHXCP-UHFFFAOYSA-N -1 0 337.382 1.911 50 30 EDEARM Cn1cccc1C(=O)[N-]S(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000096452598 237032485 /nfs/dbraw/zinc/03/24/85/237032485.db2.gz DTGBGXZVYNRHAM-UHFFFAOYSA-N -1 0 344.396 1.963 50 30 EDEARM N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1cnn(-c3ccccc3)n1)C2 ZINC000225682500 241984736 /nfs/dbraw/zinc/98/47/36/241984736.db2.gz DIRWOSQERLRLOQ-UHFFFAOYSA-N -1 0 346.350 1.026 50 30 EDEARM C=CCN1C(=O)c2ccc(C(=O)NCCCCCC(=O)[O-])cc2C1=O ZINC000009883903 211129576 /nfs/dbraw/zinc/12/95/76/211129576.db2.gz RSVPBGSVDSJGIQ-UHFFFAOYSA-N -1 0 344.367 1.843 50 30 EDEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/c4cccnc4)c3=O)c2c1 ZINC000008769587 211003668 /nfs/dbraw/zinc/00/36/68/211003668.db2.gz MRICOYGCAUQARH-DJKKODMXSA-N -1 0 335.323 1.869 50 30 EDEARM COc1cc(F)c(S(=O)(=O)[N-]NC(=O)CC(C)C)cc1[N+](=O)[O-] ZINC000328596096 258043095 /nfs/dbraw/zinc/04/30/95/258043095.db2.gz SBEHFVBLOSMCIK-UHFFFAOYSA-N -1 0 349.340 1.938 50 30 EDEARM O=C1NC(=O)C(=N[N-]c2c(Cl)cc([N+](=O)[O-])cc2Cl)C(=O)N1 ZINC000004309432 440915532 /nfs/dbraw/zinc/91/55/32/440915532.db2.gz AYKVLGUBGQXNLM-UHFFFAOYSA-N -1 0 346.086 1.876 50 30 EDEARM COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/c2cccn2C)c1=O ZINC000016995007 441234141 /nfs/dbraw/zinc/23/41/41/441234141.db2.gz QAEXAJAFPYNIBA-GIJQJNRQSA-N -1 0 337.339 1.813 50 30 EDEARM O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1csnn1 ZINC000048419694 441304723 /nfs/dbraw/zinc/30/47/23/441304723.db2.gz PGSWBDLXJHCOLB-UHFFFAOYSA-N -1 0 348.203 1.994 50 30 EDEARM Cc1nc(=O)[n-]c(SCC(=O)N[C@H](C)c2cccs2)c1C#N ZINC000032776406 441571149 /nfs/dbraw/zinc/57/11/49/441571149.db2.gz LWTLSZLKQFXXOU-SECBINFHSA-N -1 0 334.426 1.981 50 30 EDEARM NC(=O)NCCCCC(=O)[N-]S(=O)(=O)N1CCCCCCC1 ZINC000095351505 526933629 /nfs/dbraw/zinc/93/36/29/526933629.db2.gz ZVHCVOPJBKDAGK-UHFFFAOYSA-N -1 0 334.442 1.292 50 30 EDEARM O=C([O-])[C@H](Cc1ccccc1)NC=C1C(=O)Oc2ccccc2C1=O ZINC000101735456 219159689 /nfs/dbraw/zinc/15/96/89/219159689.db2.gz UZCPGGXBKRIPNC-SZGZABIGSA-N -1 0 337.331 1.958 50 30 EDEARM Cn1nc(C(=O)[O-])c2c1CCN(Cc1ccc(C#CCCO)cc1)C2 ZINC000215715249 241139392 /nfs/dbraw/zinc/13/93/92/241139392.db2.gz VLTOGFSQZDRMKU-UHFFFAOYSA-N -1 0 339.395 1.411 50 30 EDEARM COCCOc1ccc(C#N)cc1NC(=O)N1CC[C@](C)(C(=O)[O-])C1 ZINC000263041181 139319358 /nfs/dbraw/zinc/31/93/58/139319358.db2.gz LYLPEMBRNAXZCJ-KRWDZBQOSA-N -1 0 347.371 1.912 50 30 EDEARM C[C@@H]1c2c(c(O)ccc2F)C(=O)/C1=C\c1cn(C)c(=O)n(C)c1=O ZINC000025251757 289066567 /nfs/dbraw/zinc/06/65/67/289066567.db2.gz ZBEXEWNDFAHWOG-KZSPTFSBSA-N -1 0 330.315 1.312 50 30 EDEARM C=CCNC(=O)CSc1nc([O-])cc(=O)n1-c1cccc(C)c1 ZINC000017086435 441237135 /nfs/dbraw/zinc/23/71/35/441237135.db2.gz ZGVXUIVEHOAXGZ-UHFFFAOYSA-N -1 0 331.397 1.641 50 30 EDEARM COC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2cccnc2)s1 ZINC000042323294 441724882 /nfs/dbraw/zinc/72/48/82/441724882.db2.gz SDPPSEITSMGNRV-UHFFFAOYSA-N -1 0 326.355 1.623 50 30 EDEARM COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CCc1ccccc1)C(C)C ZINC000066730163 523461512 /nfs/dbraw/zinc/46/15/12/523461512.db2.gz XYHFREIGKQWFLF-ZDUSSCGKSA-N -1 0 342.417 1.896 50 30 EDEARM COc1ccccc1[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)c1cnn(C)c1 ZINC000071855176 524817629 /nfs/dbraw/zinc/81/76/29/524817629.db2.gz DBMGFYIHXMODJV-OLZOCXBDSA-N -1 0 335.385 1.878 50 30 EDEARM O=C(CN1CCCCCC1=O)[N-]S(=O)(=O)CCc1ccccc1 ZINC000071803639 526971083 /nfs/dbraw/zinc/97/10/83/526971083.db2.gz YUPUMWCIHNJSPN-UHFFFAOYSA-N -1 0 338.429 1.918 50 30 EDEARM CC(C)Oc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000004652701 210238401 /nfs/dbraw/zinc/23/84/01/210238401.db2.gz TZCLAFHHBLUOCC-WIJRQFRKSA-N -1 0 335.385 1.870 50 30 EDEARM O=C([O-])CCCNC=C1C(=O)CC[C@@H](C(=O)c2ccccc2)C1=O ZINC000101084271 219116156 /nfs/dbraw/zinc/11/61/56/219116156.db2.gz WFMSPKQOIWPMAW-UQRISPGASA-N -1 0 329.352 1.756 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1csc(CNC(=O)OC(C)(C)C)n1 ZINC000102758163 219228372 /nfs/dbraw/zinc/22/83/72/219228372.db2.gz ZKVDVSXFYCUEJH-MRVPVSSYSA-N -1 0 338.389 1.236 50 30 EDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CC[C@@]2(C1)CCCN(C)C2=O ZINC000091492920 293346004 /nfs/dbraw/zinc/34/60/04/293346004.db2.gz CBCLYNCDROLTJV-QGZVFWFLSA-N -1 0 328.372 1.052 50 30 EDEARM COc1ccc(OC)c(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)c1 ZINC000004184471 440912227 /nfs/dbraw/zinc/91/22/27/440912227.db2.gz YQDVDIPZWYORGR-LBMJDHPKSA-N -1 0 337.357 1.100 50 30 EDEARM CC(=O)C1=C(O)C(=O)N([C@H](C)C(=O)[O-])[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020057920 441261873 /nfs/dbraw/zinc/26/18/73/441261873.db2.gz YVBCINGRRSBHPU-KRTXAFLBSA-N -1 0 334.284 1.352 50 30 EDEARM Cc1cccc(S(=O)(=O)[N-]C(=O)c2cccc(OCC(N)=O)c2)c1 ZINC000048511702 441310645 /nfs/dbraw/zinc/31/06/45/441310645.db2.gz VTUVUDCRGHEMAX-UHFFFAOYSA-N -1 0 348.380 1.553 50 30 EDEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N(C)Cc1noc(CC)n1)C2 ZINC000067788907 441680041 /nfs/dbraw/zinc/68/00/41/441680041.db2.gz SZPDSHUWGSCSFJ-LLVKDONJSA-N -1 0 345.403 1.702 50 30 EDEARM Cc1cc(N2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])nc(C)c1C#N ZINC000095372259 441915706 /nfs/dbraw/zinc/91/57/06/441915706.db2.gz BLEIOHJIPFJSCA-ZDUSSCGKSA-N -1 0 328.372 1.130 50 30 EDEARM CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1occc1Br ZINC000095987723 441972496 /nfs/dbraw/zinc/97/24/96/441972496.db2.gz MQXGDQYLMUGDJT-UHFFFAOYSA-N -1 0 335.179 1.651 50 30 EDEARM CC[C@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)c1ccccc1 ZINC000585121445 448700421 /nfs/dbraw/zinc/70/04/21/448700421.db2.gz PMHZTPVIXTZANW-AWEZNQCLSA-N -1 0 326.356 1.478 50 30 EDEARM COC[C@@H](C)NC(=O)C(C#N)=C([O-])c1ccc(-n2cccc2)cc1 ZINC000103503021 219308262 /nfs/dbraw/zinc/30/82/62/219308262.db2.gz GKRDNIQYSMORMJ-CJNGLKHVSA-N -1 0 325.368 1.951 50 30 EDEARM COc1ccccc1CNC(=O)CSc1[n-]c(=O)nc(C)c1C#N ZINC000032776344 212840346 /nfs/dbraw/zinc/84/03/46/212840346.db2.gz CDZLNWTYPKIOTC-UHFFFAOYSA-N -1 0 344.396 1.367 50 30 EDEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)Nc2cccc(N(C)C)c2)C1=O ZINC000008997153 211030063 /nfs/dbraw/zinc/03/00/63/211030063.db2.gz DAJXZUXTUFLSSV-SDNWHVSQSA-N -1 0 328.372 1.703 50 30 EDEARM CCOc1ccc(/C(C)=N\N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000004808228 210282267 /nfs/dbraw/zinc/28/22/67/210282267.db2.gz HGHCZAAUZKUWFF-AXIYWZQUSA-N -1 0 335.385 1.872 50 30 EDEARM C=CCn1c(SCC(=O)N(C)C)nc2cc(C(=O)[O-])ccc2c1=O ZINC000002664352 440871891 /nfs/dbraw/zinc/87/18/91/440871891.db2.gz SCPPWZGCMFFJTL-UHFFFAOYSA-N -1 0 347.396 1.461 50 30 EDEARM CCOc1ccc2[nH]c(=NN=C3C(=O)[N-]C(=S)NC3=O)sc2c1 ZINC000005884396 440972948 /nfs/dbraw/zinc/97/29/48/440972948.db2.gz WCXNWVCBDHKRMD-UHFFFAOYSA-N -1 0 349.397 1.834 50 30 EDEARM CC(=O)NCCC(=O)[N-]S(=O)(=O)c1cccc2cc(C)cnc21 ZINC000048564869 441312817 /nfs/dbraw/zinc/31/28/17/441312817.db2.gz ATVIXGMXBOISSK-UHFFFAOYSA-N -1 0 335.385 1.715 50 30 EDEARM Cc1occc1C(=O)[N-]S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000054487354 441581383 /nfs/dbraw/zinc/58/13/83/441581383.db2.gz QPMIZFWZWDWVSP-UHFFFAOYSA-N -1 0 343.382 1.685 50 30 EDEARM Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)CSc1ccncc1 ZINC000170627073 442237942 /nfs/dbraw/zinc/23/79/42/442237942.db2.gz ZAZXCGZSNPZRDA-UHFFFAOYSA-N -1 0 347.421 1.859 50 30 EDEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2cc(C#N)cn2C)cc1C ZINC000083765886 486226831 /nfs/dbraw/zinc/22/68/31/486226831.db2.gz XPMVRVFJWSZOQF-UHFFFAOYSA-N -1 0 333.369 1.907 50 30 EDEARM COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000004738526 210263922 /nfs/dbraw/zinc/26/39/22/210263922.db2.gz HKNZNLNXOXHYMZ-REZTVBANSA-N -1 0 349.368 1.733 50 30 EDEARM COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)[O-])c(OC)c1 ZINC000004638161 210234614 /nfs/dbraw/zinc/23/46/14/210234614.db2.gz NWNBFXOOUAKJGP-AWEZNQCLSA-N -1 0 335.312 1.073 50 30 EDEARM Cc1n[n-]c(=S)n(N=Cc2cc(Br)ccc2O)c1=O ZINC000100151835 219093452 /nfs/dbraw/zinc/09/34/52/219093452.db2.gz VBRWUMJDLUWHDQ-WLRTZDKTSA-N -1 0 341.190 1.960 50 30 EDEARM Cc1ccc(C(=O)[N-]S(C)(=O)=O)cc1I ZINC000076607297 216797111 /nfs/dbraw/zinc/79/71/11/216797111.db2.gz NCKZKMXSQXLZRS-UHFFFAOYSA-N -1 0 339.154 1.864 50 30 EDEARM C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OCC ZINC000004998005 210354702 /nfs/dbraw/zinc/35/47/02/210354702.db2.gz QSFAHUFUMBPUKV-XYOKQWHBSA-N -1 0 344.323 1.075 50 30 EDEARM COC(=O)C(OC)(OC)[C@@H](c1ccc(OC)cc1)[C@@H](C#N)C(=O)[O-] ZINC000004568209 440921954 /nfs/dbraw/zinc/92/19/54/440921954.db2.gz HGKSIAYIAGUPIA-OLZOCXBDSA-N -1 0 337.328 1.165 50 30 EDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000006658717 441004048 /nfs/dbraw/zinc/00/40/48/441004048.db2.gz HMZSVFPDKHORKE-RGHHBTPQSA-N -1 0 349.437 1.197 50 30 EDEARM C#CCn1c2nc(-c3ccccc3)ncc2c([O-])c(C(=O)OCC)c1=O ZINC000100227242 219094979 /nfs/dbraw/zinc/09/49/79/219094979.db2.gz OZMCUTNZSIQPOY-UHFFFAOYSA-N -1 0 349.346 1.974 50 30 EDEARM C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] ZINC000003947478 210093541 /nfs/dbraw/zinc/09/35/41/210093541.db2.gz IXORZMNAPKEEDV-RUKLDZNYSA-N -1 0 346.379 1.027 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1cccc(-n2cc(Br)cn2)c1 ZINC000103682164 219320398 /nfs/dbraw/zinc/32/03/98/219320398.db2.gz BGDOYNLBQVVJBP-LBPRGKRZSA-N -1 0 347.172 1.703 50 30 EDEARM N#Cc1ccc(S(=O)(=O)[N-]c2cnn(C[C@H]3CCCO3)c2)cc1 ZINC000040135031 213271208 /nfs/dbraw/zinc/27/12/08/213271208.db2.gz IEDUTQXSIIRDNO-CQSZACIVSA-N -1 0 332.385 1.735 50 30 EDEARM C=CCn1c(SCC(=O)[O-])nnc1[C@H](C)NC(=O)c1ccco1 ZINC000072328137 216152245 /nfs/dbraw/zinc/15/22/45/216152245.db2.gz IWPAFXIELCUDPQ-VIFPVBQESA-N -1 0 336.373 1.725 50 30 EDEARM O=C([O-])C[C@H]1S/C(=N/N=C/C=C/c2ccccc2[N+](=O)[O-])NC1=O ZINC000008683308 441097247 /nfs/dbraw/zinc/09/72/47/441097247.db2.gz VHRFBVZBESDMRI-YPHJGSCYSA-N -1 0 348.340 1.656 50 30 EDEARM Cn1cc(C([O-])=C(C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc21 ZINC000103259597 441178626 /nfs/dbraw/zinc/17/86/26/441178626.db2.gz QMGSTMHRHRQVAG-JSGCOSHPSA-N -1 0 325.368 1.796 50 30 EDEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)Nc2ccc(N(C)C)cc2)C1=O ZINC000018206398 441249739 /nfs/dbraw/zinc/24/97/39/441249739.db2.gz ZEVBUWAAEZLNGI-KAMYIIQDSA-N -1 0 328.372 1.703 50 30 EDEARM CS(=O)(=O)[N-]C(=O)c1occc1CS(=O)(=O)c1ccccc1 ZINC000048480395 441308523 /nfs/dbraw/zinc/30/85/23/441308523.db2.gz MQQPNIYAMVJBGP-UHFFFAOYSA-N -1 0 343.382 1.518 50 30 EDEARM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)CC[C@H]2CCCCO2)cc1 ZINC000170625352 442237876 /nfs/dbraw/zinc/23/78/76/442237876.db2.gz QIBFJJKBKHWGFJ-OAHLLOKOSA-N -1 0 336.413 1.854 50 30 EDEARM C=CCNC(=O)c1ccc(NC(=O)N2CC[C@](C)(C(=O)[O-])C2)cc1 ZINC000263481382 443231571 /nfs/dbraw/zinc/23/15/71/443231571.db2.gz KZRMVLAGYLTNSF-KRWDZBQOSA-N -1 0 331.372 1.931 50 30 EDEARM C=CC[C@@H]1N(Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000004028729 210103271 /nfs/dbraw/zinc/10/32/71/210103271.db2.gz RUHYDWNDMDUEBL-XZLOLGPPSA-N -1 0 325.364 1.998 50 30 EDEARM COC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000042302982 213492293 /nfs/dbraw/zinc/49/22/93/213492293.db2.gz MVMOWOQFVJOCCU-UHFFFAOYSA-N -1 0 344.348 1.464 50 30 EDEARM COc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)cc1 ZINC000042307090 213491945 /nfs/dbraw/zinc/49/19/45/213491945.db2.gz XVQVXCIJAHMPEC-UHFFFAOYSA-N -1 0 330.365 1.827 50 30 EDEARM COc1cc(C#N)ccc1OCC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000069847855 215605891 /nfs/dbraw/zinc/60/58/91/215605891.db2.gz FHMNKWMLFNTIBU-UHFFFAOYSA-N -1 0 346.364 1.451 50 30 EDEARM COc1cccc(NC(=O)CSc2[n-]c(=O)nc(C)c2C#N)c1 ZINC000032776345 212841031 /nfs/dbraw/zinc/84/10/31/212841031.db2.gz AIMHIZGBVAMKSR-UHFFFAOYSA-N -1 0 330.369 1.689 50 30 EDEARM N#Cc1ccc([N-]S(=O)(=O)c2cnn(-c3ccccc3)c2)nc1 ZINC000095403760 218338737 /nfs/dbraw/zinc/33/87/37/218338737.db2.gz FXDSUVBRTIZDLU-UHFFFAOYSA-N -1 0 325.353 1.940 50 30 EDEARM Cc1nc([N-]S(=O)(=O)c2cccnc2)n(-c2ccc(C#N)cc2)n1 ZINC000151526729 442079279 /nfs/dbraw/zinc/07/92/79/442079279.db2.gz UOQSYBDAEDAMBU-UHFFFAOYSA-N -1 0 340.368 1.643 50 30 EDEARM COCCN1C[C@@H](C(=O)C(C#N)=C([O-])c2ccc(C)s2)CC1=O ZINC000100871563 523883544 /nfs/dbraw/zinc/88/35/44/523883544.db2.gz CDKLMCICXCTILA-NWDGAFQWSA-N -1 0 334.397 1.443 50 30 EDEARM COCCCNC(=O)C(C#N)=C([O-])c1ccc(Br)cc1 ZINC000103259675 219278107 /nfs/dbraw/zinc/27/81/07/219278107.db2.gz CNMPGOVBHBVUNR-LBPRGKRZSA-N -1 0 339.189 1.924 50 30 EDEARM Cc1nn(C)c(C)c1C(=O)[N-]S(=O)(=O)N1CCc2ccccc21 ZINC000079336615 217211427 /nfs/dbraw/zinc/21/14/27/217211427.db2.gz NQSOQQFKZQUWIO-UHFFFAOYSA-N -1 0 334.401 1.649 50 30 EDEARM C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] ZINC000003860467 277815005 /nfs/dbraw/zinc/81/50/05/277815005.db2.gz IXORZMNAPKEEDV-OBDJNFEBSA-N -1 0 346.379 1.027 50 30 biogenic,in-man EDEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)NCc2ccc(F)cc2)C1=O ZINC000005817495 440969738 /nfs/dbraw/zinc/96/97/38/440969738.db2.gz FAVABEPGOXVDCP-BUHFOSPRSA-N -1 0 331.347 1.844 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1cnn(-c2cccc(Br)c2)c1 ZINC000101001191 441153538 /nfs/dbraw/zinc/15/35/38/441153538.db2.gz BKBPFGLUHYVNID-GFCCVEGCSA-N -1 0 347.172 1.703 50 30 EDEARM C=CC[C@@]1(C(=O)[O-])CCCN(S(=O)(=O)N2CCCCCC2)C1 ZINC000091416681 441699714 /nfs/dbraw/zinc/69/97/14/441699714.db2.gz NTDGQCRTMVIFOW-OAHLLOKOSA-N -1 0 330.450 1.850 50 30 EDEARM Cc1nscc1C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000159946855 441850055 /nfs/dbraw/zinc/85/00/55/441850055.db2.gz IXURROKDYIYVCA-UHFFFAOYSA-N -1 0 325.346 1.581 50 30 EDEARM Cc1cc(OCC(=O)Nc2nc(C#N)c(C#N)[n-]2)ccc1[N+](=O)[O-] ZINC000408515492 447668966 /nfs/dbraw/zinc/66/89/66/447668966.db2.gz MNSKIPLKAPLIRA-UHFFFAOYSA-N -1 0 326.272 1.387 50 30 EDEARM C=C(C)COc1cccc(C(=O)N2CCN(CC(=O)[O-])C(=O)[C@H]2C)c1 ZINC000055393571 518619732 /nfs/dbraw/zinc/61/97/32/518619732.db2.gz YGOQIHROAIZARW-CYBMUJFWSA-N -1 0 346.383 1.399 50 30 EDEARM CCOc1ccc(/N=C(\CC)c2c([O-])n(C)c(=O)n(C)c2=O)cc1 ZINC000102885328 219237926 /nfs/dbraw/zinc/23/79/26/219237926.db2.gz ZJPVJYADSKSZSI-QGOAFFKASA-N -1 0 331.372 1.719 50 30 EDEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N(C)Cc1nc(C)no1)C2 ZINC000067697385 215189465 /nfs/dbraw/zinc/18/94/65/215189465.db2.gz QMSGTRHWJBOSNM-NSHDSACASA-N -1 0 331.376 1.448 50 30 EDEARM C=CCn1c(=O)c2ccc(Cl)cc2nc1SCc1n[nH]c(=O)[n-]1 ZINC000092869687 218179130 /nfs/dbraw/zinc/17/91/30/218179130.db2.gz ZCEMYAVKVOBHIH-UHFFFAOYSA-N -1 0 349.803 1.940 50 30 EDEARM O=C([O-])c1ccc(-c2ccc(C=Nc3c[nH]c(=O)[nH]c3=O)o2)cc1 ZINC000013799668 441166885 /nfs/dbraw/zinc/16/68/85/441166885.db2.gz SWFDBADHONLNBV-REZTVBANSA-N -1 0 325.280 1.772 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1ccn(-c2cccc(Br)c2)n1 ZINC000101001195 441153612 /nfs/dbraw/zinc/15/36/12/441153612.db2.gz ONPUJDQHUHTQEG-NSHDSACASA-N -1 0 347.172 1.703 50 30 EDEARM CS(=O)(=O)[N-]C(=O)COc1cccc(NC(=O)c2ccco2)c1 ZINC000048487151 441309051 /nfs/dbraw/zinc/30/90/51/441309051.db2.gz XMHBYJVFTQRGMC-UHFFFAOYSA-N -1 0 338.341 1.827 50 30 EDEARM Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1nc(C#N)c(C#N)[n-]1 ZINC000026270127 441372935 /nfs/dbraw/zinc/37/29/35/441372935.db2.gz LNMULQXUHQYAMG-UHFFFAOYSA-N -1 0 325.376 1.804 50 30 EDEARM C[C@@H]1CC(C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)C[C@@H](C)O1 ZINC000160021869 441854302 /nfs/dbraw/zinc/85/43/02/441854302.db2.gz SHSPIVPGIBKKBI-NXEZZACHSA-N -1 0 340.376 1.706 50 30 EDEARM CCC(=O)N1CCC[C@@H](C(=O)[N-]S(=O)(=O)C[C@H]2CCCCO2)C1 ZINC000078442733 441932091 /nfs/dbraw/zinc/93/20/91/441932091.db2.gz HIPFRQASKLWKRZ-CHWSQXEVSA-N -1 0 346.449 1.490 50 30 EDEARM COc1ccc(C(O)=C2[C@@]3(C#N)C(=O)[N-]C(=O)[C@@]23C#N)cc1OC ZINC000207739600 443049130 /nfs/dbraw/zinc/04/91/30/443049130.db2.gz IVUCFDUKOWINOW-BZWBGLRVSA-N -1 0 325.280 1.033 50 30 EDEARM C#CCCS(=O)(=O)[N-]C(=O)c1cnn(-c2ccccc2C)c1C ZINC000225525362 443109981 /nfs/dbraw/zinc/10/99/81/443109981.db2.gz XVDSRBKSDGGYPM-UHFFFAOYSA-N -1 0 331.397 1.572 50 30 EDEARM C#CCCCCC(=O)[N-]S(=O)(=O)c1c(N)cccc1[N+](=O)[O-] ZINC000585135790 448706671 /nfs/dbraw/zinc/70/66/71/448706671.db2.gz BHCIFZZHXYYENK-UHFFFAOYSA-N -1 0 325.346 1.176 50 30 EDEARM Cn1ccnc1-c1cc([N-]S(=O)(=O)c2ccc(C#N)cc2F)n[nH]1 ZINC000091052037 485901299 /nfs/dbraw/zinc/90/12/99/485901299.db2.gz SGHVPILPBGICCW-UHFFFAOYSA-N -1 0 346.347 1.622 50 30 EDEARM N#Cc1ccc(NC(=O)CSc2nc(C(=O)[O-])cc(=O)[nH]2)cc1 ZINC000030952960 202201251 /nfs/dbraw/zinc/20/12/51/202201251.db2.gz QQPKMVVOSFZRQD-UHFFFAOYSA-N -1 0 330.325 1.071 50 30 EDEARM C=CCn1c(=O)c2ccc(C(=O)NC[C@H]3CCCO3)cc2[n-]c1=S ZINC000000211071 205423643 /nfs/dbraw/zinc/42/36/43/205423643.db2.gz XDGYCYODWMIAMP-GFCCVEGCSA-N -1 0 345.424 1.780 50 30 EDEARM Cn1ncc(C#N)c1[N-]S(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000156285645 206067367 /nfs/dbraw/zinc/06/73/67/206067367.db2.gz ZLNUACPASUXSQZ-UHFFFAOYSA-N -1 0 342.384 1.337 50 30 EDEARM C=CC[C@]1(C(=O)[O-])CCCN(S(=O)(=O)N2CCC(OC)CC2)C1 ZINC000091985897 218098251 /nfs/dbraw/zinc/09/82/51/218098251.db2.gz QGYSVBMSINJDTG-HNNXBMFYSA-N -1 0 346.449 1.085 50 30 EDEARM CC(=Cc1cnc(N2CCOCC2)s1)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000193611695 533413705 /nfs/dbraw/zinc/41/37/05/533413705.db2.gz VARJPQMUZJREEL-JXMROGBWSA-N -1 0 343.412 1.804 50 30 EDEARM COc1ccc(OC)c(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)c1 ZINC000004184469 440912354 /nfs/dbraw/zinc/91/23/54/440912354.db2.gz YQDVDIPZWYORGR-BXRZMRDGSA-N -1 0 337.357 1.100 50 30 EDEARM C=CCNC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000003291947 440894983 /nfs/dbraw/zinc/89/49/83/440894983.db2.gz BFDJTRYIKHBBEO-UHFFFAOYSA-N -1 0 349.441 1.750 50 30 EDEARM COc1ccc(C(=O)N[C@H](C(=O)[N-]S(C)(=O)=O)C(C)C)cc1 ZINC000048479079 441308551 /nfs/dbraw/zinc/30/85/51/441308551.db2.gz YXOMLACCXMDKAS-LBPRGKRZSA-N -1 0 328.390 1.366 50 30 EDEARM COC(=O)NCCCC(=O)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000095394003 441918682 /nfs/dbraw/zinc/91/86/82/441918682.db2.gz AGVZUMNFLPSKKC-UHFFFAOYSA-N -1 0 336.316 1.746 50 30 EDEARM CC(C)c1ocnc1C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000170625354 442238320 /nfs/dbraw/zinc/23/83/20/442238320.db2.gz FQIBEUFSOCNEJS-UHFFFAOYSA-N -1 0 333.369 1.929 50 30 EDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@@H](c1ccccn1)[C@H]1C[C@H](O)C1 ZINC000223345213 443089085 /nfs/dbraw/zinc/08/90/85/443089085.db2.gz XIZYLSACSKWNIA-PVXIVEMSSA-N -1 0 338.367 1.192 50 30 EDEARM C=CCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)c2ccccc2)CC1 ZINC000132735840 526978786 /nfs/dbraw/zinc/97/87/86/526978786.db2.gz SERVPWBWFZGNFY-UHFFFAOYSA-N -1 0 336.413 1.171 50 30 EDEARM CNc1ccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc1[N+](=O)[O-] ZINC000033499640 697146267 /nfs/dbraw/zinc/14/62/67/697146267.db2.gz CPFZIGVSIDMPFP-VOKGJARPSA-N -1 0 330.296 1.865 50 30 EDEARM CCc1nc(SCC(=O)N(C)Cc2ccccc2)[n-]c(=O)c1C#N ZINC000005238907 440943928 /nfs/dbraw/zinc/94/39/28/440943928.db2.gz OXQGWGGBZQZSMU-UHFFFAOYSA-N -1 0 342.424 1.955 50 30 EDEARM Cn1c2ccccc2nc1C1=C(N)N(c2ccc(C(=O)[O-])cc2)CC1=O ZINC000005182968 440939774 /nfs/dbraw/zinc/93/97/74/440939774.db2.gz MRXKAIFRKGDYMF-UHFFFAOYSA-N -1 0 348.362 1.988 50 30 EDEARM CCOc1ccc2[nH]c(=NN=C3C(=O)[N-]C(=O)NC3=O)sc2c1 ZINC000006000494 440978034 /nfs/dbraw/zinc/97/80/34/440978034.db2.gz REURWMFXRJELBS-UHFFFAOYSA-N -1 0 333.329 1.669 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1nc(-n2nc(C)cc2C)ccc1Cl ZINC000101112080 441154330 /nfs/dbraw/zinc/15/43/30/441154330.db2.gz KKSCDHYGHQEDKM-SNVBAGLBSA-N -1 0 331.763 1.606 50 30 EDEARM Cn1c([O-])c(C(=O)/C=C\c2cnc(C(C)(C)C)s2)c(=O)n(C)c1=O ZINC000606443918 449469241 /nfs/dbraw/zinc/46/92/41/449469241.db2.gz DLVBMXFNADOLKQ-SREVYHEPSA-N -1 0 349.412 1.440 50 30 EDEARM N#Cc1ccc(OCC(=O)[N-]S(=O)(=O)CCc2ccccc2)cc1 ZINC000069709824 203041315 /nfs/dbraw/zinc/04/13/15/203041315.db2.gz WNLOOUIWKXNPPT-UHFFFAOYSA-N -1 0 344.392 1.626 50 30 EDEARM CC(=O)N1CC2(C[C@@H]1C(=O)[O-])CCN(c1ncccc1C#N)CC2 ZINC000091965916 203660668 /nfs/dbraw/zinc/66/06/68/203660668.db2.gz GFYDUGYUECUQRO-CQSZACIVSA-N -1 0 328.372 1.245 50 30 EDEARM COC[C@@H](C)NC(=O)C(C#N)=C([O-])c1ccc(Br)cc1 ZINC000103502886 204081180 /nfs/dbraw/zinc/08/11/80/204081180.db2.gz RPFKMHMLBNRJPG-BXKDBHETSA-N -1 0 339.189 1.923 50 30 EDEARM C=CCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)NC1=S ZINC000012379069 211360038 /nfs/dbraw/zinc/36/00/38/211360038.db2.gz AXKCGRXHQUCETH-RMKNXTFCSA-N -1 0 333.325 1.113 50 30 EDEARM C=C(C)COc1ccccc1C(=O)N1CCN(CC(=O)[O-])C(=O)[C@H]1C ZINC000055054515 258014983 /nfs/dbraw/zinc/01/49/83/258014983.db2.gz NKDNBOMIXVWOGV-CYBMUJFWSA-N -1 0 346.383 1.399 50 30 EDEARM COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)[O-])cc1OC ZINC000000034871 295246807 /nfs/dbraw/zinc/24/68/07/295246807.db2.gz YTDVGLMSBSDBCC-HNNXBMFYSA-N -1 0 349.339 1.463 50 30 EDEARM COc1ccc([C@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)c2cnn(C)c2)cc1 ZINC000071892372 441186379 /nfs/dbraw/zinc/18/63/79/441186379.db2.gz ICMNIMBVHKSSTP-KGLIPLIRSA-N -1 0 335.385 1.878 50 30 EDEARM CC[C@H](OC)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000062674645 441308223 /nfs/dbraw/zinc/30/82/23/441308223.db2.gz YAWMHNDMCGJLLA-NSHDSACASA-N -1 0 329.374 1.918 50 30 EDEARM NC(=O)c1ccc(S(=O)(=O)[N-]C(=O)COC2CCCC2)cc1 ZINC000048510639 441310525 /nfs/dbraw/zinc/31/05/25/441310525.db2.gz GLJPXQGBFDPFQV-UHFFFAOYSA-N -1 0 326.374 1.390 50 30 EDEARM O=C([N-]S(=O)(=O)c1cnccn1)[C@H]1CCCN1Cc1ccccc1 ZINC000091868876 441749102 /nfs/dbraw/zinc/74/91/02/441749102.db2.gz RFMDVJQUMUQXDQ-CQSZACIVSA-N -1 0 346.412 1.786 50 30 EDEARM C[C@@H](CC(=O)[N-]S(=O)(=O)c1cccnc1)NC(=O)c1ccccc1 ZINC000042322316 524308242 /nfs/dbraw/zinc/30/82/42/524308242.db2.gz XLJINNFRGJFYDW-LBPRGKRZSA-N -1 0 347.396 1.935 50 30 EDEARM NC(=O)c1ccc(S(=O)(=O)[N-]C(=O)COC2CCCCC2)cc1 ZINC000048510870 527072174 /nfs/dbraw/zinc/07/21/74/527072174.db2.gz ABBFGOGEBZXSBJ-UHFFFAOYSA-N -1 0 340.401 1.780 50 30 EDEARM Cc1ccc(C)c(NC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c1 ZINC000877871977 597561475 /nfs/dbraw/zinc/56/14/75/597561475.db2.gz ZPUYFBMCUYDFIB-UHFFFAOYSA-N -1 0 327.344 1.259 50 30 EDEARM C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000002192952 209829657 /nfs/dbraw/zinc/82/96/57/209829657.db2.gz JESQBSWHCSAMES-MDWZMJQESA-N -1 0 347.348 1.828 50 30 EDEARM C=CCn1c(=O)c2ccc(C(=O)NC[C@@H]3CCCO3)cc2[n-]c1=S ZINC000000211072 205422921 /nfs/dbraw/zinc/42/29/21/205422921.db2.gz XDGYCYODWMIAMP-LBPRGKRZSA-N -1 0 345.424 1.780 50 30 EDEARM Cc1ncc(S(=O)(=O)N2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)cc1C#N ZINC000261607149 139210289 /nfs/dbraw/zinc/21/02/89/139210289.db2.gz CYAVEKONMZYECH-CQDKDKBSSA-N -1 0 349.412 1.668 50 30 EDEARM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1O ZINC000005018817 210363571 /nfs/dbraw/zinc/36/35/71/210363571.db2.gz KWUQJWHPGFBBPZ-IZZDOVSWSA-N -1 0 332.312 1.107 50 30 EDEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)NCCc2ccccc2)C1=O ZINC000005817493 440970023 /nfs/dbraw/zinc/97/00/23/440970023.db2.gz VJRHMKVGMWBWCC-CCEZHUSRSA-N -1 0 327.384 1.747 50 30 EDEARM N#CCCN1CCN(c2ccc(NC(=O)C3CC3)c(C(=O)[O-])c2)CC1 ZINC000045967788 441066103 /nfs/dbraw/zinc/06/61/03/441066103.db2.gz QZKZUMSHENCJLR-UHFFFAOYSA-N -1 0 342.399 1.769 50 30 EDEARM Cc1cc(C)c(S(=O)(=O)[N-]C(=O)c2ccc(C#N)nc2)cc1C ZINC000162008463 442055212 /nfs/dbraw/zinc/05/52/12/442055212.db2.gz WUWFMEMOLWAROJ-UHFFFAOYSA-N -1 0 329.381 1.997 50 30 EDEARM CCC=C(C)C(=O)[N-]S(=O)(=O)c1ccc(CNC(N)=O)cc1 ZINC000096404489 442113670 /nfs/dbraw/zinc/11/36/70/442113670.db2.gz NKYZDRNOAIRXLK-ONNFQVAWSA-N -1 0 325.390 1.856 50 30 EDEARM C[C@@H](O)CC(C)(C)C[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000096492619 442143586 /nfs/dbraw/zinc/14/35/86/442143586.db2.gz QKQQQBUOEJNYSR-SECBINFHSA-N -1 0 332.372 1.912 50 30 EDEARM CC[C@@H](C)C(=O)[N-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O ZINC000048537929 521899397 /nfs/dbraw/zinc/89/93/97/521899397.db2.gz URRQZGLDVXEGDF-SNVBAGLBSA-N -1 0 338.385 1.615 50 30 EDEARM O=C([O-])COc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2ncnn21 ZINC000018195691 304071433 /nfs/dbraw/zinc/07/14/33/304071433.db2.gz YOPDPQWIKFLBRI-INIZCTEOSA-N -1 0 340.339 1.764 50 30 EDEARM CC/C(=N\c1ccc(OC)cc1OC)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000102443005 204038984 /nfs/dbraw/zinc/03/89/84/204038984.db2.gz BLVCPSADLOVVKG-WOJGMQOQSA-N -1 0 347.371 1.338 50 30 EDEARM Cc1cc(C2N=NC(=S)N2N=Cc2ccc(C(=O)[O-])cc2)n[nH]1 ZINC000005460219 440955955 /nfs/dbraw/zinc/95/59/55/440955955.db2.gz WTIJCPZYMGONNJ-VIZOYTHASA-N -1 0 328.357 1.846 50 30 EDEARM O=C1[N-]C(=O)C(=NNc2cc(C(F)(F)F)ccc2Cl)C(=O)N1 ZINC000006414130 440991371 /nfs/dbraw/zinc/99/13/71/440991371.db2.gz HBNHVAJYXDYVCH-UHFFFAOYSA-N -1 0 334.641 1.493 50 30 EDEARM COCCN1C[C@H](C(=O)C(C#N)=C([O-])c2cc(C)cc(C)c2)CC1=O ZINC000102765805 441171336 /nfs/dbraw/zinc/17/13/36/441171336.db2.gz ASHAOKIDOCNYHX-CVEARBPZSA-N -1 0 342.395 1.690 50 30 EDEARM CC(=O)C1=C(O)C(=O)N([C@H](C)C(=O)[O-])[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101152748 441154443 /nfs/dbraw/zinc/15/44/43/441154443.db2.gz DTWDNLMSUBHZBA-ZWJHGFIMSA-N -1 0 334.284 1.352 50 30 EDEARM Cc1cccc(S(=O)(=O)[N-]C(=O)Cc2ccc(OCC#N)cc2)c1 ZINC000075610550 441540668 /nfs/dbraw/zinc/54/06/68/441540668.db2.gz OMEIKPAFIBWTQK-UHFFFAOYSA-N -1 0 344.392 1.945 50 30 EDEARM CC(=O)c1cccc(O[C@H](C)C(=O)[N-]S(=O)(=O)N2CCCC2)c1 ZINC000068902487 441866147 /nfs/dbraw/zinc/86/61/47/441866147.db2.gz PFIVCKWMNBATIT-GFCCVEGCSA-N -1 0 340.401 1.954 50 30 EDEARM Cc1c(C([O-])=C(C#N)C(=O)NC(C)C)cnn1CC1CCOCC1 ZINC000253433345 443070726 /nfs/dbraw/zinc/07/07/26/443070726.db2.gz VXILDKAHACONAU-AWEZNQCLSA-N -1 0 332.404 1.465 50 30 EDEARM N#CCC(=O)N1C[C@H]([N-]C(=O)C(F)(F)F)CC[C@H]1C(F)(F)F ZINC000408517762 250299391 /nfs/dbraw/zinc/29/93/91/250299391.db2.gz RNWSDTLJYWVGQT-RQJHMYQMSA-N -1 0 331.216 1.500 50 30 EDEARM O=C([O-])/C(=C/C(=O)c1ccccc1)N/N=C1/C(=O)Nc2ccccc21 ZINC000003110517 440888440 /nfs/dbraw/zinc/88/84/40/440888440.db2.gz ADOUUIILDKHJDC-UVTDQMKNSA-N -1 0 335.319 1.784 50 30 EDEARM COc1ccc(OC)c(-c2cc(C(=O)[N-]S(C)(=O)=O)no2)c1 ZINC000061067121 441265024 /nfs/dbraw/zinc/26/50/24/441265024.db2.gz YIKXRLZYNLMNLK-UHFFFAOYSA-N -1 0 326.330 1.623 50 30 EDEARM CCCCn1nc(C(=O)[N-]S(=O)(=O)N2CCCCC2)ccc1=O ZINC000052795456 441475354 /nfs/dbraw/zinc/47/53/54/441475354.db2.gz JYGPPHGCIMQDAP-UHFFFAOYSA-N -1 0 342.421 1.079 50 30 EDEARM Cc1nc(CC(C)C)sc1C(=O)Nc1n[n-]c(S(C)(=O)=O)n1 ZINC000066622591 441552975 /nfs/dbraw/zinc/55/29/75/441552975.db2.gz BKQVLLNBHRXFFE-UHFFFAOYSA-N -1 0 343.434 1.808 50 30 EDEARM COCCC1(C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)CC1 ZINC000159995837 441852891 /nfs/dbraw/zinc/85/28/91/441852891.db2.gz WEJCCEYBGRMACG-UHFFFAOYSA-N -1 0 326.349 1.319 50 30 EDEARM COC(=O)CSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[n-]1 ZINC000006294721 485813954 /nfs/dbraw/zinc/81/39/54/485813954.db2.gz IUYYPVDLBALTRV-UHFFFAOYSA-N -1 0 344.396 1.640 50 30 EDEARM O=C([O-])COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2ncnn21 ZINC000018195690 304071413 /nfs/dbraw/zinc/07/14/13/304071413.db2.gz YOPDPQWIKFLBRI-MRXNPFEDSA-N -1 0 340.339 1.764 50 30 EDEARM Cc1cccc(S(=O)(=O)[N-]C(=O)CCn2ccnn2)c1Cl ZINC000330033255 258002403 /nfs/dbraw/zinc/00/24/03/258002403.db2.gz YICZTLQEZYBOKQ-UHFFFAOYSA-N -1 0 328.781 1.975 50 30 EDEARM CN(C)C(=O)c1cccc(C(=O)[N-]S(=O)(=O)N2CCCCC2)c1 ZINC000078411358 289031622 /nfs/dbraw/zinc/03/16/22/289031622.db2.gz DBYGHWBNYCKZGF-UHFFFAOYSA-N -1 0 339.417 1.424 50 30 EDEARM N#Cc1ccc(S(=O)(=O)N2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)cc1 ZINC000013031943 303198890 /nfs/dbraw/zinc/19/88/90/303198890.db2.gz GBENMVGZCYAZJO-QEJZJMRPSA-N -1 0 334.397 1.965 50 30 EDEARM COC(=O)C(OC)(OC)[C@@H](c1ccc(OC)cc1)[C@H](C#N)C(=O)[O-] ZINC000004568211 440922131 /nfs/dbraw/zinc/92/21/31/440922131.db2.gz HGKSIAYIAGUPIA-STQMWFEESA-N -1 0 337.328 1.165 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1ccc(OCC(F)(F)C(F)F)nc1 ZINC000102765614 441171575 /nfs/dbraw/zinc/17/15/75/441171575.db2.gz RVPLBOIQCIDOAQ-QMMMGPOBSA-N -1 0 333.241 1.429 50 30 EDEARM COc1ccc([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)c2cnn(C)c2)cc1 ZINC000071892373 441185905 /nfs/dbraw/zinc/18/59/05/441185905.db2.gz ICMNIMBVHKSSTP-UONOGXRCSA-N -1 0 335.385 1.878 50 30 EDEARM COC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)c1cccnc1 ZINC000068335861 441778248 /nfs/dbraw/zinc/77/82/48/441778248.db2.gz XHKDSSRCMPUXEH-LLVKDONJSA-N -1 0 329.378 1.498 50 30 EDEARM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)/C=C\c1ccccc1C#N ZINC000222095553 443074492 /nfs/dbraw/zinc/07/44/92/443074492.db2.gz ZSYLGZMVNZXUOI-FPLPWBNLSA-N -1 0 331.353 1.681 50 30 EDEARM C[C@@H]1C[C@@H](C(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)CC(C)(C)C1 ZINC000585130973 448703334 /nfs/dbraw/zinc/70/33/34/448703334.db2.gz HGKJPVFYPACZLL-VXGBXAGGSA-N -1 0 332.404 1.399 50 30 EDEARM C=CCS(=O)(=O)N1CCC(C(=O)[O-])(n2cnc3ccccc32)CC1 ZINC000072448134 216237176 /nfs/dbraw/zinc/23/71/76/216237176.db2.gz DQXUTUHWCLFJCB-UHFFFAOYSA-N -1 0 349.412 1.428 50 30 EDEARM N#Cc1c(SCC(=O)[O-])nc(N2CCOCC2)c2c1CCCC2 ZINC000004795859 440928300 /nfs/dbraw/zinc/92/83/00/440928300.db2.gz ICSUJZFLTMWNQZ-UHFFFAOYSA-N -1 0 333.413 1.845 50 30 EDEARM CCCOc1ccc(C=NNc2nc(O)c(CC(=O)[O-])s2)cc1 ZINC000005978807 440975763 /nfs/dbraw/zinc/97/57/63/440975763.db2.gz DWKGYZQXZUGGDM-RGZVIEDOSA-N -1 0 335.385 1.872 50 30 EDEARM C=CCCO[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccsc1C(=O)OC ZINC000065643986 441475179 /nfs/dbraw/zinc/47/51/79/441475179.db2.gz UEXFWYFNCKOGBP-VIFPVBQESA-N -1 0 347.414 1.321 50 30 EDEARM COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)Cc1ccc(F)cc1)C(C)C ZINC000066723028 441563766 /nfs/dbraw/zinc/56/37/66/441563766.db2.gz DIQRPYCIGPAGGR-LBPRGKRZSA-N -1 0 346.380 1.993 50 30 EDEARM N#Cc1ccc(S(=O)(=O)[N-]c2cnn(-c3ccccc3)n2)cc1 ZINC000095454514 441930368 /nfs/dbraw/zinc/93/03/68/441930368.db2.gz RKRDMXVEZKLQPG-UHFFFAOYSA-N -1 0 325.353 1.940 50 30 EDEARM N#CCCn1c(=O)c(C(=O)NCc2cccnc2)c([O-])c2ccccc21 ZINC000170624774 442238069 /nfs/dbraw/zinc/23/80/69/442238069.db2.gz ILYRKHYWYHTCFL-UHFFFAOYSA-N -1 0 348.362 1.946 50 30 EDEARM CC[C@H](C)C(=O)[N-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O ZINC000048537931 523819767 /nfs/dbraw/zinc/81/97/67/523819767.db2.gz URRQZGLDVXEGDF-JTQLQIEISA-N -1 0 338.385 1.615 50 30 EDEARM Cc1ccccc1C(=O)NCCC(=O)[N-]S(=O)(=O)c1cccnc1 ZINC000048532271 525056065 /nfs/dbraw/zinc/05/60/65/525056065.db2.gz RFUIPRFLLGSLIE-UHFFFAOYSA-N -1 0 347.396 1.855 50 30 EDEARM N#CC(=N[N-]c1nc[nH]c1C(N)=O)C(=O)Nc1ccc(Cl)cc1 ZINC000004635248 210235859 /nfs/dbraw/zinc/23/58/59/210235859.db2.gz KNAYFTZXQHEQKN-UKWGHVSLSA-N -1 0 331.723 1.742 50 30 EDEARM Cc1nc(=O)[n-]c(SCC(=O)N[C@@H](C)c2cccs2)c1C#N ZINC000032776407 212840660 /nfs/dbraw/zinc/84/06/60/212840660.db2.gz LWTLSZLKQFXXOU-VIFPVBQESA-N -1 0 334.426 1.981 50 30 EDEARM N#Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000032833838 441575533 /nfs/dbraw/zinc/57/55/33/441575533.db2.gz CFOUKCIEMBPMKK-UHFFFAOYSA-N -1 0 332.337 1.822 50 30 EDEARM C[C@H](OC[C@H]1CCCO1)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000069284028 441913883 /nfs/dbraw/zinc/91/38/83/441913883.db2.gz XQVRAGMYVXDWDB-WCQYABFASA-N -1 0 338.385 1.788 50 30 EDEARM N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)COCC(F)(F)F ZINC000069549399 441972833 /nfs/dbraw/zinc/97/28/33/441972833.db2.gz BOHRDNNURCIENU-UHFFFAOYSA-N -1 0 336.291 1.083 50 30 EDEARM CC(=O)Nc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000004351522 210177201 /nfs/dbraw/zinc/17/72/01/210177201.db2.gz IQPDIAZSTOJVFQ-VGTRTNLYSA-N -1 0 348.384 1.431 50 30 EDEARM COC[C@H](C)NC(=O)C(C#N)=C([O-])c1ccc(Br)cc1 ZINC000103502878 219308473 /nfs/dbraw/zinc/30/84/73/219308473.db2.gz RPFKMHMLBNRJPG-CABZTGNLSA-N -1 0 339.189 1.923 50 30 EDEARM Nn1cnnc1N=NCc1cc(Cl)cc(Br)c1[O-] ZINC000004954505 210339142 /nfs/dbraw/zinc/33/91/42/210339142.db2.gz AWVQQAJOGRWBQR-QLKAYGNNSA-N -1 0 331.561 1.559 50 30 EDEARM CCOc1ccc(/C(C)=N\N=C2/NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000004808226 210282138 /nfs/dbraw/zinc/28/21/38/210282138.db2.gz HGHCZAAUZKUWFF-CHROMADKSA-N -1 0 335.385 1.872 50 30 EDEARM N#Cc1cc(F)ccc1CS(=O)(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000263513154 139346018 /nfs/dbraw/zinc/34/60/18/139346018.db2.gz YQCMVOJVPRZWDH-CYBMUJFWSA-N -1 0 326.349 1.466 50 30 EDEARM Cc1n[n-]c(=S)n(N=Cc2ccc(O)c(Br)c2)c1=O ZINC000000553090 440829329 /nfs/dbraw/zinc/82/93/29/440829329.db2.gz WTKDCIMVJWFIMT-WLRTZDKTSA-N -1 0 341.190 1.960 50 30 EDEARM CCC(=O)Nc1ccc(N2CCN(CCC#N)CC2)cc1C(=O)[O-] ZINC000045967709 441065679 /nfs/dbraw/zinc/06/56/79/441065679.db2.gz YOYKDCWLGUIMLX-UHFFFAOYSA-N -1 0 330.388 1.769 50 30 EDEARM Cc1c(C(=O)[N-]S(C)(=O)=O)nnn1-c1ccc2ncccc2c1 ZINC000067001061 441597412 /nfs/dbraw/zinc/59/74/12/441597412.db2.gz SKHDZOSUGZUIIG-UHFFFAOYSA-N -1 0 331.357 1.388 50 30 EDEARM COc1ccccc1CC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000042303254 441723190 /nfs/dbraw/zinc/72/31/90/441723190.db2.gz TWQVDFYBBNNDLA-UHFFFAOYSA-N -1 0 330.365 1.614 50 30 EDEARM COCc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)o1 ZINC000160111948 441859879 /nfs/dbraw/zinc/85/98/79/441859879.db2.gz CJNXRYFFZPPJQS-UHFFFAOYSA-N -1 0 338.316 1.555 50 30 EDEARM CC(C)(C(=O)[N-]S(=O)(=O)C[C@@H]1CCOC1)c1cccc(C#N)c1 ZINC000157987955 442635311 /nfs/dbraw/zinc/63/53/11/442635311.db2.gz OVMRAQIYPJTDRE-CYBMUJFWSA-N -1 0 336.413 1.318 50 30 EDEARM C[C@H](C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1)N(C)CC(F)(F)F ZINC000194873999 442963579 /nfs/dbraw/zinc/96/35/79/442963579.db2.gz DISLJINKEDAUTA-SECBINFHSA-N -1 0 349.334 1.246 50 30 EDEARM CC(C)Oc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000252629131 443045228 /nfs/dbraw/zinc/04/52/28/443045228.db2.gz TZCLAFHHBLUOCC-GFCCVEGCSA-N -1 0 335.385 1.870 50 30 EDEARM COc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)ccc1OCC#N ZINC000033530786 521982311 /nfs/dbraw/zinc/98/23/11/521982311.db2.gz OWHOSFWLMWMNKZ-IVZVJUQRSA-N -1 0 341.319 1.826 50 30 EDEARM COCCCNC(=O)C(C#N)=C([O-])c1ccc(Br)s1 ZINC000103502868 219307930 /nfs/dbraw/zinc/30/79/30/219307930.db2.gz SJNGNPANNWYKTM-MRVPVSSYSA-N -1 0 345.218 1.986 50 30 EDEARM N#C[C@H](Cn1[n-]c(C(F)(F)F)cc1=O)C(=O)Nc1ccccn1 ZINC000181293280 234143951 /nfs/dbraw/zinc/14/39/51/234143951.db2.gz ALTQCBIQRVBNCN-MRVPVSSYSA-N -1 0 325.250 1.781 50 30 EDEARM C=CCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2ccc(OC)cc2)c1=O ZINC000018041107 211978448 /nfs/dbraw/zinc/97/84/48/211978448.db2.gz VQMPOJPDRBIORH-RMKNXTFCSA-N -1 0 328.324 1.333 50 30 EDEARM O=C([N-]S(=O)(=O)N1CCc2sccc2C1)c1cnsn1 ZINC000078725999 217108363 /nfs/dbraw/zinc/10/83/63/217108363.db2.gz QQPXMBLTYOOBJZ-UHFFFAOYSA-N -1 0 330.416 1.207 50 30 EDEARM C[C@@H](Oc1ccccc1C#N)C(=O)N(CCC(=O)[O-])C1CCOCC1 ZINC000299750025 258007825 /nfs/dbraw/zinc/00/78/25/258007825.db2.gz MLFUWPZGZAARKJ-CYBMUJFWSA-N -1 0 346.383 1.808 50 30 EDEARM N#Cc1c(N2CCCC2)[n-]n2c1ncc(NC(=O)c1ccccc1)c2=O ZINC000010025143 303177104 /nfs/dbraw/zinc/17/71/04/303177104.db2.gz LLSRUTLBJDVTAH-UHFFFAOYSA-N -1 0 348.366 1.747 50 30 EDEARM Cc1ccc(C#N)cc1S(=O)(=O)NCC1(C(=O)[O-])CCOCC1 ZINC000321810522 303766210 /nfs/dbraw/zinc/76/62/10/303766210.db2.gz AXVBHUOFWASPKB-UHFFFAOYSA-N -1 0 338.385 1.026 50 30 EDEARM Cc1nc2c(C#N)c[n-]n2c(=O)c1CC(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000044943885 440918779 /nfs/dbraw/zinc/91/87/79/440918779.db2.gz YBLRYCFQLMFDJF-PHIMTYICSA-N -1 0 327.388 1.662 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1nn(-c2ccc(C)cc2F)c2c1CCC2 ZINC000101009720 441153522 /nfs/dbraw/zinc/15/35/22/441153522.db2.gz POBRMEPZLXDUHK-LBPRGKRZSA-N -1 0 340.358 1.877 50 30 EDEARM N#Cc1cn(Cc2cccc(OCc3ccccn3)c2)c(=O)[n-]c1=O ZINC000048229398 441275313 /nfs/dbraw/zinc/27/53/13/441275313.db2.gz HNRMRTBSTKEDPM-UHFFFAOYSA-N -1 0 334.335 1.843 50 30 EDEARM Cc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(OCC(N)=O)c2)cc1 ZINC000048422650 441304327 /nfs/dbraw/zinc/30/43/27/441304327.db2.gz VRRYWAZEHIGINN-UHFFFAOYSA-N -1 0 348.380 1.553 50 30 EDEARM Cc1ccccc1OCC(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000160084448 441858215 /nfs/dbraw/zinc/85/82/15/441858215.db2.gz YANGDJLCJGTEOS-UHFFFAOYSA-N -1 0 348.355 1.890 50 30 EDEARM C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1 ZINC000089286995 485703880 /nfs/dbraw/zinc/70/38/80/485703880.db2.gz ZGMGLSFTJHAGQY-CQSZACIVSA-N -1 0 336.413 1.816 50 30 EDEARM COC(=O)C[C@@H](c1cnn(C)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217762577 536313378 /nfs/dbraw/zinc/31/33/78/536313378.db2.gz GHHXCMQFDJPGSM-ZDUSSCGKSA-N -1 0 340.335 1.958 50 30 EDEARM CC(C)c1scnc1NC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O ZINC000877871974 597561480 /nfs/dbraw/zinc/56/14/80/597561480.db2.gz ZLTSAYPDWPVTHL-UHFFFAOYSA-N -1 0 348.388 1.222 50 30 EDEARM O=C1[N-]C(=O)C(=CNN=C(c2ccccc2)c2ccccc2)C(=O)N1 ZINC000006787872 441015071 /nfs/dbraw/zinc/01/50/71/441015071.db2.gz PBDMNRKBVYWHJF-UHFFFAOYSA-N -1 0 334.335 1.279 50 30 EDEARM C=CCn1c(=O)c2ccc(C(=O)NCc3ncon3)cc2[n-]c1=S ZINC000069977289 441099615 /nfs/dbraw/zinc/09/96/15/441099615.db2.gz CXKRKTFLIRGGLZ-UHFFFAOYSA-N -1 0 343.368 1.184 50 30 EDEARM CC(=O)C1=C(O)C(=O)N([C@@H](C)C(=O)[O-])[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101152745 441154455 /nfs/dbraw/zinc/15/44/55/441154455.db2.gz DTWDNLMSUBHZBA-HLSULMPRSA-N -1 0 334.284 1.352 50 30 EDEARM NC(=O)COc1cccc(C(=O)[N-]S(=O)(=O)c2cccs2)c1 ZINC000048448993 441307108 /nfs/dbraw/zinc/30/71/08/441307108.db2.gz JXCLAWMBNXQHPY-UHFFFAOYSA-N -1 0 340.382 1.306 50 30 EDEARM CCCc1ccc(S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC)cc1 ZINC000048563302 441312840 /nfs/dbraw/zinc/31/28/40/441312840.db2.gz YEIUGRXLNIAZLD-UHFFFAOYSA-N -1 0 328.390 1.983 50 30 EDEARM Cc1nc(=O)[n-]c(SCC(=O)Nc2c(F)cccc2F)c1C#N ZINC000032776353 441571380 /nfs/dbraw/zinc/57/13/80/441571380.db2.gz YXVMNTOUMUIKDB-UHFFFAOYSA-N -1 0 336.323 1.959 50 30 EDEARM N#Cc1ccnc([N-]S(=O)(=O)c2cnn(-c3ccccc3)c2)c1 ZINC000170608320 442235916 /nfs/dbraw/zinc/23/59/16/442235916.db2.gz WNYZPEFPHPHUFL-UHFFFAOYSA-N -1 0 325.353 1.940 50 30 EDEARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2n[nH]c(C)c2C#N)cc1 ZINC000253429621 443068444 /nfs/dbraw/zinc/06/84/44/443068444.db2.gz NXRUEFGGEFANLS-UHFFFAOYSA-N -1 0 334.357 1.567 50 30 EDEARM CCNC(=S)N(C)CCc1cc2c(c(OC)c1/C=N/[O-])OCO2 ZINC000100756786 219105514 /nfs/dbraw/zinc/10/55/14/219105514.db2.gz PVFPKXMYEYMFNK-CAOOACKPSA-N -1 0 339.417 1.601 50 30 EDEARM COC(=O)c1sc([N-]S(=O)(=O)c2ccc(C#N)cc2)nc1C ZINC000066250265 215026149 /nfs/dbraw/zinc/02/61/49/215026149.db2.gz CRETZHGAUPZMPD-UHFFFAOYSA-N -1 0 337.382 1.911 50 30 EDEARM Cc1n[n-]c(=NN=Cc2cccnc2)nc1NN=Cc1cccnc1 ZINC000011990579 236889046 /nfs/dbraw/zinc/88/90/46/236889046.db2.gz DXJZCFFYMKUPGQ-ROUMAOROSA-N -1 0 333.359 1.862 50 30 EDEARM C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc(NC(C)=O)cc2)C1=O ZINC000004819867 210287586 /nfs/dbraw/zinc/28/75/86/210287586.db2.gz UJYFKYDUYZMRLS-UKTHLTGXSA-N -1 0 328.328 1.205 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000103508164 441182999 /nfs/dbraw/zinc/18/29/99/441182999.db2.gz CXTYIOQAVUQSEE-ZDUSSCGKSA-N -1 0 326.331 1.569 50 30 EDEARM N#Cc1cn(-c2ccc(COCC(F)(F)F)cc2)c(=O)[n-]c1=O ZINC000048279950 441284899 /nfs/dbraw/zinc/28/48/99/441284899.db2.gz CLSIWXRAUVHELO-UHFFFAOYSA-N -1 0 325.246 1.889 50 30 EDEARM COCCOc1cccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c1 ZINC000048310489 441290628 /nfs/dbraw/zinc/29/06/28/441290628.db2.gz PKEYZZJGXIYPFN-LXXRFIIISA-N -1 0 330.336 1.940 50 30 EDEARM CN1CCn2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)cc2C1=O ZINC000065254671 441410616 /nfs/dbraw/zinc/41/06/16/441410616.db2.gz LHIHAZGUMJJSAG-UHFFFAOYSA-N -1 0 330.369 1.246 50 30 EDEARM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)COCC(F)(F)F)cc1 ZINC000069567702 441976367 /nfs/dbraw/zinc/97/63/67/441976367.db2.gz GCXVNQCMFGUCCP-UHFFFAOYSA-N -1 0 336.291 1.083 50 30 EDEARM N#CCc1cccc(C(=O)[N-]S(=O)(=O)N2CCc3ccccc32)c1 ZINC000069777814 442039016 /nfs/dbraw/zinc/03/90/16/442039016.db2.gz SFCSAMYCZMLHEC-UHFFFAOYSA-N -1 0 341.392 1.790 50 30 EDEARM CC(C)(C(=O)[N-]S(=O)(=O)Cc1ccon1)c1cccc(C#N)c1 ZINC000225441168 443103527 /nfs/dbraw/zinc/10/35/27/443103527.db2.gz WGAHTNAEQSJHRR-UHFFFAOYSA-N -1 0 333.369 1.470 50 30 EDEARM C=CCOC(=O)NCC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000066325944 215033088 /nfs/dbraw/zinc/03/30/88/215033088.db2.gz XBYXSRARVOECHD-CYBMUJFWSA-N -1 0 336.344 1.668 50 30 EDEARM C=CCO[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc(CNC(N)=O)cc1 ZINC000078442474 217053568 /nfs/dbraw/zinc/05/35/68/217053568.db2.gz IYHUORFTAHUEAX-JTQLQIEISA-N -1 0 341.389 1.091 50 30 EDEARM CSCC[C@@H](NC(=O)Cc1ccccc1)C(=O)[N-]S(C)(=O)=O ZINC000079029104 217177700 /nfs/dbraw/zinc/17/77/00/217177700.db2.gz QRGDBRWFDYQVQR-GFCCVEGCSA-N -1 0 344.458 1.383 50 30 EDEARM CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1O ZINC000005061264 210380432 /nfs/dbraw/zinc/38/04/32/210380432.db2.gz DKIAGNNSQIXWKJ-LBMJDHPKSA-N -1 0 337.357 1.187 50 30 EDEARM N#Cc1cn(Cc2ccc(N3CCCCCC3)nc2)c(=O)[n-]c1=O ZINC000048325388 441293529 /nfs/dbraw/zinc/29/35/29/441293529.db2.gz GCUDAOUEZFRUAJ-UHFFFAOYSA-N -1 0 325.372 1.644 50 30 EDEARM CC(C)OCC(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000064666838 441389303 /nfs/dbraw/zinc/38/93/03/441389303.db2.gz VRIBHHNQWUYEKP-UHFFFAOYSA-N -1 0 329.374 1.918 50 30 EDEARM C[C@@H](NC(=O)C1CCC1)C(=O)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000066229737 441514684 /nfs/dbraw/zinc/51/46/84/441514684.db2.gz HDYVYIDFDBZTGP-MRVPVSSYSA-N -1 0 346.355 1.915 50 30 EDEARM O=C([N-]S(=O)(=O)Cc1ccccc1)c1c[nH]c(=O)c(Cl)c1 ZINC000054428955 441577805 /nfs/dbraw/zinc/57/78/05/441577805.db2.gz LYQDAQLKRHRWBU-UHFFFAOYSA-N -1 0 326.761 1.863 50 30 EDEARM COc1cc(C=NNc2cn[nH]c(=O)c2Cl)cc([N+](=O)[O-])c1[O-] ZINC000033148353 441590104 /nfs/dbraw/zinc/59/01/04/441590104.db2.gz URFPIRQAZKNALI-CPSFFCFKSA-N -1 0 339.695 1.904 50 30 EDEARM Cc1ccn2ncc(C(=O)[N-]S(=O)(=O)c3cccc(C#N)c3)c2n1 ZINC000069559167 441973707 /nfs/dbraw/zinc/97/37/07/441973707.db2.gz BBHVHIBRVRJAAZ-UHFFFAOYSA-N -1 0 341.352 1.028 50 30 EDEARM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ncn(CC(F)(F)F)n1 ZINC000194998047 442975255 /nfs/dbraw/zinc/97/52/55/442975255.db2.gz WRLTXPLRHAWEFZ-UHFFFAOYSA-N -1 0 345.306 1.821 50 30 EDEARM Cc1ncc(S(=O)(=O)N2CCC(CCC(=O)[O-])CC2)cc1C#N ZINC000324335097 444353988 /nfs/dbraw/zinc/35/39/88/444353988.db2.gz CGEUEINAIXZGRN-UHFFFAOYSA-N -1 0 337.401 1.527 50 30 EDEARM COc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc(OC)c1OC ZINC000003581868 210058963 /nfs/dbraw/zinc/05/89/63/210058963.db2.gz JYXGKCVSFNFVOY-JFDDCEBESA-N -1 0 346.335 1.941 50 30 EDEARM C[C@H](Oc1ccccc1C#N)C(=O)N(CCC(=O)[O-])C1CCOCC1 ZINC000299750026 258007823 /nfs/dbraw/zinc/00/78/23/258007823.db2.gz MLFUWPZGZAARKJ-ZDUSSCGKSA-N -1 0 346.383 1.808 50 30 EDEARM CC(=O)N1CC2(C[C@@H]1C(=O)[O-])CCN(c1ccc(C#N)cn1)CC2 ZINC000091780211 276955440 /nfs/dbraw/zinc/95/54/40/276955440.db2.gz VXJVRARVXLIRDA-CQSZACIVSA-N -1 0 328.372 1.245 50 30 EDEARM CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccccc1[N+](=O)[O-] ZINC000000074498 440795881 /nfs/dbraw/zinc/79/58/81/440795881.db2.gz CQDKDOAWROUQMK-ZDUSSCGKSA-N -1 0 334.284 1.354 50 30 EDEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1 ZINC000002137073 440857664 /nfs/dbraw/zinc/85/76/64/440857664.db2.gz GLIPFPRONPHDSR-UHFFFAOYSA-N -1 0 343.430 1.821 50 30 EDEARM CS(=O)(=O)[N-]C(=O)c1csc(-c2ccc3c(c2)OCO3)n1 ZINC000071855171 441169894 /nfs/dbraw/zinc/16/98/94/441169894.db2.gz HKVPWBIGQGBANX-UHFFFAOYSA-N -1 0 326.355 1.803 50 30 EDEARM COc1ccc(-c2nc(N3CCC(O)CC3)[n-]c(=O)c2C#N)cc1 ZINC000040542912 441627782 /nfs/dbraw/zinc/62/77/82/441627782.db2.gz GKGFODARBGRPCB-UHFFFAOYSA-N -1 0 326.356 1.278 50 30 EDEARM Cc1noc(C2CC2)c1C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000160022161 441853674 /nfs/dbraw/zinc/85/36/74/441853674.db2.gz QJKKKZPNVUBWEK-UHFFFAOYSA-N -1 0 349.343 1.990 50 30 EDEARM C[C@H](OC[C@@H]1CCCO1)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000069284021 441914274 /nfs/dbraw/zinc/91/42/74/441914274.db2.gz XQVRAGMYVXDWDB-AAEUAGOBSA-N -1 0 338.385 1.788 50 30 EDEARM COc1ccc(CCC(=O)N2CCc3[n-]c(=O)c(C#N)cc3C2)cc1 ZINC000225681140 443117258 /nfs/dbraw/zinc/11/72/58/443117258.db2.gz MOEDFNIWHRPEMZ-UHFFFAOYSA-N -1 0 337.379 1.773 50 30 EDEARM CCc1nc(S(=O)(=O)[N-]c2ncc(C#N)s2)cn1CC1CC1 ZINC000585097864 448682259 /nfs/dbraw/zinc/68/22/59/448682259.db2.gz AVYLVJKBGBWTKC-UHFFFAOYSA-N -1 0 337.430 1.984 50 30 EDEARM C[C@]1(C(=O)NCCc2nc(=O)o[n-]2)CCCN1C(=O)c1ccccc1 ZINC000328588562 525187540 /nfs/dbraw/zinc/18/75/40/525187540.db2.gz SMGXJEADWFICFM-QGZVFWFLSA-N -1 0 344.371 1.557 50 30 EDEARM CN(C)/C=C/C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1[O-] ZINC000004090442 210117424 /nfs/dbraw/zinc/11/74/24/210117424.db2.gz PLDGZBFOGWHQOE-DHZHZOJOSA-N -1 0 338.429 1.825 50 30 EDEARM C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-] ZINC000003947477 210094672 /nfs/dbraw/zinc/09/46/72/210094672.db2.gz IXORZMNAPKEEDV-UCRNTKOCSA-N -1 0 346.379 1.027 50 30 EDEARM CCOC(=O)C(C(N)=O)=C(OC)C(=O)C=C([O-])c1ccc(C)cc1 ZINC000102780730 219230702 /nfs/dbraw/zinc/23/07/02/219230702.db2.gz LNCFRDHEJANIEG-CCEZHUSRSA-N -1 0 333.340 1.086 50 30 EDEARM Cn1cc(S(=O)(=O)[N-]C(=O)c2cnc(-c3ccccc3)nc2)cn1 ZINC000071851858 215881127 /nfs/dbraw/zinc/88/11/27/215881127.db2.gz ZMVZSCFYCPUWKJ-UHFFFAOYSA-N -1 0 343.368 1.571 50 30 EDEARM C=CCN(C(=O)C1CCC(C(=O)[O-])CC1)[C@H]1CCS(=O)(=O)C1 ZINC000262992588 249326598 /nfs/dbraw/zinc/32/65/98/249326598.db2.gz VRGMODYWRVPZJW-BPCQOVAHSA-N -1 0 329.418 1.079 50 30 EDEARM CC(C)Oc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000005825628 440970594 /nfs/dbraw/zinc/97/05/94/440970594.db2.gz TZCLAFHHBLUOCC-GGNJANJASA-N -1 0 335.385 1.870 50 30 EDEARM Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)CC1CC1 ZINC000073538220 441322755 /nfs/dbraw/zinc/32/27/55/441322755.db2.gz DYTLJLGXIOPHRG-UHFFFAOYSA-N -1 0 337.401 1.492 50 30 EDEARM CCCC[C@@H]1C(=O)N(C)CCN1C(=O)c1cc(C#N)c(=O)[n-]c1C ZINC000077539938 441800552 /nfs/dbraw/zinc/80/05/52/441800552.db2.gz KRJDRBSRUGMMTO-CQSZACIVSA-N -1 0 330.388 1.440 50 30 EDEARM CCCC(=O)NCC(=O)[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000078556465 441944973 /nfs/dbraw/zinc/94/49/73/441944973.db2.gz XOFXNVZZTDOIKT-UHFFFAOYSA-N -1 0 343.361 1.297 50 30 EDEARM C=CCNC(=O)c1c([O-])c2cc(OC)c(OC)cc2n(CC=C)c1=O ZINC000100643316 219103666 /nfs/dbraw/zinc/10/36/66/219103666.db2.gz JAWKLKFGWBRHGQ-UHFFFAOYSA-N -1 0 344.367 1.826 50 30 biogenic,in-vitro EDEARM Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000004259553 210153630 /nfs/dbraw/zinc/15/36/30/210153630.db2.gz NHOBLAMPHOCLPH-LICLKQGHSA-N -1 0 348.380 1.771 50 30 EDEARM CCO[C@@H](C)C(=O)[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000078442590 217053239 /nfs/dbraw/zinc/05/32/39/217053239.db2.gz RQMXNYSGDJPOIS-ZETCQYMHSA-N -1 0 337.195 1.914 50 30 EDEARM Cn1cc(S(=O)(=O)[N-]C(=O)c2sccc2OC(F)F)cn1 ZINC000078556490 217077062 /nfs/dbraw/zinc/07/70/62/217077062.db2.gz NOEFWTOMGUIOJA-UHFFFAOYSA-N -1 0 337.329 1.777 50 30 EDEARM N#Cc1c2c(sc1NC(=O)CSc1nncc(=O)[n-]1)CCCC2 ZINC000011905425 211265894 /nfs/dbraw/zinc/26/58/94/211265894.db2.gz QXWRVTUJUDSWMX-UHFFFAOYSA-N -1 0 347.425 1.708 50 30 EDEARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cccc(Br)c1 ZINC000013896849 441168068 /nfs/dbraw/zinc/16/80/68/441168068.db2.gz JTQOXDCWSPRSKW-DHDCSXOGSA-N -1 0 340.206 1.679 50 30 EDEARM COc1ccc([C@H](c2c(C)[n-]n(C(N)=S)c2=O)C(C#N)C#N)cc1 ZINC000013132703 441153715 /nfs/dbraw/zinc/15/37/15/441153715.db2.gz JSRYEPORTZKFET-AWEZNQCLSA-N -1 0 341.396 1.793 50 30 EDEARM CS(=O)(=O)[N-]C(=O)CCNC(=O)c1ccc(Br)cc1 ZINC000048479426 441308487 /nfs/dbraw/zinc/30/84/87/441308487.db2.gz VDNXFSHCTAWMDD-UHFFFAOYSA-N -1 0 349.206 1.485 50 30 EDEARM CS(=O)(=O)[N-]C(=O)c1cccc(COc2ccccc2C(N)=O)c1 ZINC000064666235 441389234 /nfs/dbraw/zinc/38/92/34/441389234.db2.gz KCOGZZKIZJKFLT-UHFFFAOYSA-N -1 0 348.380 1.629 50 30 EDEARM COC(=O)c1sccc1S(=O)(=O)[N-]c1cc(C#N)ccc1O ZINC000075093692 441492975 /nfs/dbraw/zinc/49/29/75/441492975.db2.gz ZNEUUAXLQDYEDO-UHFFFAOYSA-N -1 0 338.366 1.913 50 30 EDEARM C[C@H](OC[C@@H]1CCCO1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000069282980 441914090 /nfs/dbraw/zinc/91/40/90/441914090.db2.gz CNQXQPDRPNXAIR-AAEUAGOBSA-N -1 0 338.385 1.788 50 30 EDEARM N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1ccc(C(F)(F)F)nc1)C2 ZINC000225683652 443118389 /nfs/dbraw/zinc/11/83/89/443118389.db2.gz FAZPTTHPLRZQFV-UHFFFAOYSA-N -1 0 348.284 1.859 50 30 EDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000006659947 518196324 /nfs/dbraw/zinc/19/63/24/518196324.db2.gz JMKLQBRZYXNQTQ-XTJHUYNNSA-N -1 0 335.410 1.202 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1csc(-c2ccc3c(c2)CCN3C)n1 ZINC000241439827 524080254 /nfs/dbraw/zinc/08/02/54/524080254.db2.gz NMMRLRLKGVTNGI-LBPRGKRZSA-N -1 0 340.408 1.871 50 30 EDEARM C=CCOc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])cc1OCC ZINC000055154916 214280507 /nfs/dbraw/zinc/28/05/07/214280507.db2.gz YSMLKSHHRRRHNF-OLZOCXBDSA-N -1 0 335.356 1.310 50 30 EDEARM N=C(NOC(=O)CCC(=O)[O-])c1ncc(C(F)(F)F)cc1Cl ZINC000004051674 210108521 /nfs/dbraw/zinc/10/85/21/210108521.db2.gz XKVNQGCOWOVCOI-UHFFFAOYSA-N -1 0 339.657 1.782 50 30 EDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CC[C@@](C)(O)[C@@H](CC(C)C)C1 ZINC000067867121 215234469 /nfs/dbraw/zinc/23/44/69/215234469.db2.gz IMAFKFINXIEMHZ-KBXCAEBGSA-N -1 0 331.416 1.814 50 30 EDEARM CN1C(=O)/C(=N/N=C/c2ccccc2OCC(=O)[O-])c2ccccc21 ZINC000005005509 210358825 /nfs/dbraw/zinc/35/88/25/210358825.db2.gz HCQJOCQEWHUIBU-HPCQOMFASA-N -1 0 337.335 1.950 50 30 EDEARM N=c1[n-]n(C(=O)c2ccncc2)c(N)c1N=Nc1ccccc1F ZINC000006059552 258012533 /nfs/dbraw/zinc/01/25/33/258012533.db2.gz DPENIOSJVUFDRK-XFSDFTGJSA-N -1 0 325.307 1.604 50 30 EDEARM CC(C)CC(=O)[N-]S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000000249389 440809489 /nfs/dbraw/zinc/80/94/89/440809489.db2.gz SZCAMVOJGGTTTI-UHFFFAOYSA-N -1 0 334.419 1.749 50 30 EDEARM CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000000074507 440795260 /nfs/dbraw/zinc/79/52/60/440795260.db2.gz CQDKDOAWROUQMK-CYBMUJFWSA-N -1 0 334.284 1.354 50 30 EDEARM CCCCCCCNC(=O)C(C#N)=N[N-]c1nc[nH]c1C(=O)NC ZINC000008385545 441091340 /nfs/dbraw/zinc/09/13/40/441091340.db2.gz UNSSHEVQSNGFML-NHDPSOOVSA-N -1 0 333.396 1.147 50 30 EDEARM COc1cc(Br)c(CN=Nc2nnn[n-]2)cc1OC ZINC000028615450 441434121 /nfs/dbraw/zinc/43/41/21/441434121.db2.gz XDMGMJOZYHQJCM-XGICHPGQSA-N -1 0 327.142 1.425 50 30 EDEARM COc1cc(/C=N\Nc2nc(=O)cn[n-]2)cc(Br)c1O ZINC000031843531 441540559 /nfs/dbraw/zinc/54/05/59/441540559.db2.gz REQCMOSHCINZKX-PQMHYQBVSA-N -1 0 340.137 1.088 50 30 EDEARM COCCS(=O)(=O)[N-]C(=O)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000078986287 442003857 /nfs/dbraw/zinc/00/38/57/442003857.db2.gz LORWLHKSVXJOHR-AWEZNQCLSA-N -1 0 343.401 1.525 50 30 EDEARM COc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)ccc1OCC#N ZINC000003355276 521938429 /nfs/dbraw/zinc/93/84/29/521938429.db2.gz OWHOSFWLMWMNKZ-NJELEJDNSA-N -1 0 341.319 1.826 50 30 EDEARM Cc1nc2c(C#N)c[n-]n2c(=O)c1CCOC(=O)C1CCCCC1 ZINC000100927624 219112072 /nfs/dbraw/zinc/11/20/72/219112072.db2.gz NJFCKKRMOLTOIG-UHFFFAOYSA-N -1 0 328.372 1.869 50 30 EDEARM N#Cc1cccc(S(=O)(=O)[N-]c2ncn(Cc3cccnc3)n2)c1 ZINC000069559471 215471592 /nfs/dbraw/zinc/47/15/92/215471592.db2.gz ZJKNJUAVZAGUJM-UHFFFAOYSA-N -1 0 340.368 1.394 50 30 EDEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)NCc2ccc3c(c2)OCO3)C1=O ZINC000005816537 440969718 /nfs/dbraw/zinc/96/97/18/440969718.db2.gz JDMLLDCIHDNPPU-UVTDQMKNSA-N -1 0 343.339 1.043 50 30 EDEARM CC(=O)C1=C(O)C(=O)N([C@H](C)C(=O)[O-])[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101152743 441154476 /nfs/dbraw/zinc/15/44/76/441154476.db2.gz DTWDNLMSUBHZBA-ZHIUFAKZSA-N -1 0 334.284 1.352 50 30 EDEARM CCOC(=O)NC(=O)C(=CNc1ccc(NC(C)=O)cc1)C(C)=O ZINC000104693805 441200702 /nfs/dbraw/zinc/20/07/02/441200702.db2.gz GQAHULRVCIYCAF-ZROIWOOFSA-N -1 0 333.344 1.803 50 30 EDEARM CC(=O)NCc1ccc(C(=O)[N-]S(=O)(=O)c2cccnc2)cc1 ZINC000048532181 441311583 /nfs/dbraw/zinc/31/15/83/441311583.db2.gz DHNKMLFVETUVST-UHFFFAOYSA-N -1 0 333.369 1.411 50 30 EDEARM CCC(=O)Nc1ccc(N2CCN(CCC#N)CC2)c(C(=O)[O-])c1 ZINC000033078741 441587642 /nfs/dbraw/zinc/58/76/42/441587642.db2.gz INUQPYAOKUMQCQ-UHFFFAOYSA-N -1 0 330.388 1.769 50 30 EDEARM CCn1ccnc(N2CCC(NC(=O)N=c3cn[n-]s3)CC2)c1=O ZINC000330268968 444915098 /nfs/dbraw/zinc/91/50/98/444915098.db2.gz ROZYUGJFQZVSDU-UHFFFAOYSA-N -1 0 349.420 1.110 50 30 EDEARM CCC=C(C)C(=O)[N-]S(=O)(=O)c1ccc(CNC(N)=O)cc1 ZINC000078556544 486183792 /nfs/dbraw/zinc/18/37/92/486183792.db2.gz NKYZDRNOAIRXLK-WMZJFQQLSA-N -1 0 325.390 1.856 50 30 EDEARM O=C([N-]S(=O)(=O)c1ccc(F)c2ncccc12)[C@@H]1COCCO1 ZINC000084490527 486264261 /nfs/dbraw/zinc/26/42/61/486264261.db2.gz CFMOQIBQCMOGJD-NSHDSACASA-N -1 0 340.332 1.435 50 30 EDEARM COC(=O)CCCS(=O)(=O)[N-]C(=O)CSC[C@@H]1CCCO1 ZINC000071907973 523034739 /nfs/dbraw/zinc/03/47/39/523034739.db2.gz FGFFBCPUKCNSTH-JTQLQIEISA-N -1 0 339.435 1.138 50 30 EDEARM CC(=O)C(=NNc1ccc(S(=O)(=O)[O-])cc1)C(=O)C(F)(F)F ZINC000004712280 210256185 /nfs/dbraw/zinc/25/61/85/210256185.db2.gz JUHVIKKHRRESER-CXUHLZMHSA-N -1 0 338.263 1.422 50 30 EDEARM C=CCn1c([O-])c(C2=NN[C@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O ZINC000101239045 441154938 /nfs/dbraw/zinc/15/49/38/441154938.db2.gz LYIPVQBGZVPCGW-NSHDSACASA-N -1 0 346.774 1.520 50 30 EDEARM COc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000048509709 441310974 /nfs/dbraw/zinc/31/09/74/441310974.db2.gz AZIWICNNHJUTPW-UHFFFAOYSA-N -1 0 334.353 1.488 50 30 EDEARM N#Cc1ccc(S(=O)(=O)[N-]c2nc(-c3ccncc3)ns2)cn1 ZINC000182563379 442787892 /nfs/dbraw/zinc/78/78/92/442787892.db2.gz XTSORUZEYDWVLY-UHFFFAOYSA-N -1 0 344.381 1.668 50 30 EDEARM C#CCCCCC(=O)[N-]S(=O)(=O)c1sc(N(C)C)nc1C ZINC000585136223 448706796 /nfs/dbraw/zinc/70/67/96/448706796.db2.gz WUFWAYHUFKPIKC-UHFFFAOYSA-N -1 0 329.447 1.516 50 30 EDEARM COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)c(OC)c1 ZINC000004535082 210215114 /nfs/dbraw/zinc/21/51/14/210215114.db2.gz WVRIYRRBPMNRIX-BXRZMRDGSA-N -1 0 337.357 1.100 50 30 EDEARM CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1ccc(C(=O)[O-])cc1 ZINC000100487868 219100460 /nfs/dbraw/zinc/10/04/60/219100460.db2.gz XBHXTLBLOAGSNG-VHEBQXMUSA-N -1 0 342.311 1.840 50 30 EDEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCC)c1=O ZINC000100643314 219103229 /nfs/dbraw/zinc/10/32/29/219103229.db2.gz ULOOFEGQTDLBML-UHFFFAOYSA-N -1 0 332.356 1.660 50 30 EDEARM Cc1cc(C([O-])=C(C#N)C(=O)NC2CCCC2)ccc1-n1cncn1 ZINC000102708144 219223338 /nfs/dbraw/zinc/22/33/38/219223338.db2.gz PVJBXZAXXROOTL-HNNXBMFYSA-N -1 0 337.383 1.957 50 30 EDEARM C=CCN1C(=O)c2ccc(C(=O)N3CCC(C(=O)[O-])CC3)cc2C1=O ZINC000012912455 211481819 /nfs/dbraw/zinc/48/18/19/211481819.db2.gz ZFAOPYBKLPBXQH-UHFFFAOYSA-N -1 0 342.351 1.405 50 30 EDEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CC#N)cc2)n1 ZINC000005925229 210559056 /nfs/dbraw/zinc/55/90/56/210559056.db2.gz CIPQWGJUJZMIOZ-UHFFFAOYSA-N -1 0 345.384 1.746 50 30 EDEARM Cc1n[n-]c(=NN=Cc2ccncc2)nc1NN=Cc1ccncc1 ZINC000011990580 441126609 /nfs/dbraw/zinc/12/66/09/441126609.db2.gz QPDRMPNCAPYEAY-ROUMAOROSA-N -1 0 333.359 1.862 50 30 EDEARM COCCN1C[C@@H](C(=O)C(C#N)=C([O-])c2ccc(C)s2)CC1=O ZINC000100871562 523883249 /nfs/dbraw/zinc/88/32/49/523883249.db2.gz CDKLMCICXCTILA-RYUDHWBXSA-N -1 0 334.397 1.443 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1ccc(CNC(=O)C2CCCC2)cc1 ZINC000100779460 524080296 /nfs/dbraw/zinc/08/02/96/524080296.db2.gz VEURVIPHTORSFE-HNNXBMFYSA-N -1 0 327.384 1.561 50 30 EDEARM CCCC(NCC(=O)[O-])=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O ZINC000049843282 282314328 /nfs/dbraw/zinc/31/43/28/282314328.db2.gz UYRWPKLPJVANKV-FMIVXFBMSA-N -1 0 325.361 1.699 50 30 EDEARM CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2nc(C#N)c(C#N)[n-]2)C1 ZINC000012544331 278393972 /nfs/dbraw/zinc/39/39/72/278393972.db2.gz PIEPZBGTNMKJIS-JTQLQIEISA-N -1 0 344.375 1.739 50 30 EDEARM C=CCC1C(=O)N=C(SCC(=O)Nc2ccccc2OC)N=C1[O-] ZINC000008576547 441096624 /nfs/dbraw/zinc/09/66/24/441096624.db2.gz WWVVHXZZAQXNME-UHFFFAOYSA-N -1 0 347.396 1.943 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1cccc(-n2ccc(C(F)(F)F)n2)c1 ZINC000101652923 441160084 /nfs/dbraw/zinc/16/00/84/441160084.db2.gz CLYXHJRODMZJBM-LLVKDONJSA-N -1 0 336.273 1.960 50 30 EDEARM CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)Cc2ccc(C#N)cc2)C1(C)C ZINC000158762609 441761592 /nfs/dbraw/zinc/76/15/92/441761592.db2.gz PKBNGECSQNNMRW-LSDHHAIUSA-N -1 0 348.424 1.756 50 30 EDEARM O=C([O-])COc1ccc(C=Nn2cnc3sccc3c2=O)cc1 ZINC000606442190 449467435 /nfs/dbraw/zinc/46/74/35/449467435.db2.gz DPLXFLHLWLUFKM-UHFFFAOYSA-N -1 0 329.337 1.804 50 30 EDEARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cccc(Br)c1 ZINC000100527689 219101166 /nfs/dbraw/zinc/10/11/66/219101166.db2.gz JTQOXDCWSPRSKW-OQLLNIDSSA-N -1 0 340.206 1.679 50 30 EDEARM CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020101720 212100399 /nfs/dbraw/zinc/10/03/99/212100399.db2.gz UHGPHMMVFKSICR-CYBMUJFWSA-N -1 0 334.284 1.354 50 30 EDEARM Nc1nonc1/C(=N/[O-])NCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000012428566 211378831 /nfs/dbraw/zinc/37/88/31/211378831.db2.gz KAZNLVCHZBPZOS-UHFFFAOYSA-N -1 0 341.715 1.051 50 30 EDEARM C/C(=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1)c1ccc2c(c1)OCO2 ZINC000006185341 440983885 /nfs/dbraw/zinc/98/38/85/440983885.db2.gz CHTKPFXGYPBQOX-FQKZPNAISA-N -1 0 335.341 1.202 50 30 EDEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cc(Cl)ccc2O)NC1=O ZINC000006191492 440984700 /nfs/dbraw/zinc/98/47/00/440984700.db2.gz ZTMGGBGYGUODLF-SVOHMGGZSA-N -1 0 327.749 1.442 50 30 EDEARM CC(C)Oc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000252629132 443045655 /nfs/dbraw/zinc/04/56/55/443045655.db2.gz TZCLAFHHBLUOCC-LBPRGKRZSA-N -1 0 335.385 1.870 50 30 EDEARM Cc1ccc(S(=O)(=O)N/C(=N\CC(=O)[O-])c2ccccc2)cc1 ZINC000006245007 485497211 /nfs/dbraw/zinc/49/72/11/485497211.db2.gz BBMKBRWNSVJSAF-UHFFFAOYSA-N -1 0 332.381 1.805 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1nc(C(C)C)n(-c2ccccc2F)n1 ZINC000102708215 219222952 /nfs/dbraw/zinc/22/29/52/219222952.db2.gz KDODHKKZIMYJKT-JTQLQIEISA-N -1 0 329.335 1.598 50 30 EDEARM C#CCOc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000069001475 215351815 /nfs/dbraw/zinc/35/18/15/215351815.db2.gz TUQAPAVVYPITKE-WQLSENKSSA-N -1 0 333.390 1.984 50 30 EDEARM CNC(=O)C(C#N)=N[N-]c1nc[nH]c1C(=O)Nc1cccc(C)c1 ZINC000005885407 210552556 /nfs/dbraw/zinc/55/25/56/210552556.db2.gz XOINVDBBSLAKON-NHDPSOOVSA-N -1 0 325.332 1.008 50 30 EDEARM N#Cc1ccc(CNC(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)cc1 ZINC000263317696 139335533 /nfs/dbraw/zinc/33/55/33/139335533.db2.gz ZYUIOTAFGHIUQX-VXGBXAGGSA-N -1 0 341.289 1.963 50 30 EDEARM CC[S+](CC)c1c([O-])n(Cc2ccc(F)cc2)c(=O)[n-]c1=O ZINC000004865625 210305253 /nfs/dbraw/zinc/30/52/53/210305253.db2.gz WTWNNZMKBPVQJZ-UHFFFAOYSA-O -1 0 325.385 1.447 50 30 EDEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(CC=C)C2=O)cc1OC ZINC000002932114 440884583 /nfs/dbraw/zinc/88/45/83/440884583.db2.gz ZRYDLZYNDSOAPY-JLHYYAGUSA-N -1 0 342.351 1.908 50 30 EDEARM COc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc2c1OCCO2 ZINC000105640384 441261683 /nfs/dbraw/zinc/26/16/83/441261683.db2.gz MGURTFOWHSNIJZ-QGZUEGPWSA-N -1 0 344.319 1.695 50 30 EDEARM C=CCSCC(=O)[N-]S(=O)(=O)c1ccc(CNC(C)=O)cc1 ZINC000048492054 441310171 /nfs/dbraw/zinc/31/01/71/441310171.db2.gz PAZOLNAQEHOEPL-UHFFFAOYSA-N -1 0 342.442 1.887 50 30 EDEARM COCCOc1ccc(C(=O)[N-]S(=O)(=O)c2cnn(C)c2)cc1 ZINC000078984587 442003790 /nfs/dbraw/zinc/00/37/90/442003790.db2.gz BUFSBFMBOJMUHR-UHFFFAOYSA-N -1 0 339.373 1.139 50 30 EDEARM Cc1nn(C)c(C)c1C=CC(=O)[N-]S(=O)(=O)C[C@H]1CCCCO1 ZINC000096404498 442114138 /nfs/dbraw/zinc/11/41/38/442114138.db2.gz ADHDIIZFFFWLCE-MEJMFZKBSA-N -1 0 341.433 1.906 50 30 EDEARM CN(CCC(=O)[O-])S(=O)(=O)c1ccc(C#N)c(Br)c1 ZINC000262732290 536311955 /nfs/dbraw/zinc/31/19/55/536311955.db2.gz IBGHBQHUFNVHKS-UHFFFAOYSA-N -1 0 347.190 1.416 50 30 EDEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CCS(=O)(=O)C2)cc1C ZINC000066887377 215091711 /nfs/dbraw/zinc/09/17/11/215091711.db2.gz PLIJELKWMHUQPV-JTQLQIEISA-N -1 0 347.414 1.084 50 30 EDEARM COCCOc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cn1 ZINC000072275940 216101356 /nfs/dbraw/zinc/10/13/56/216101356.db2.gz HOQGADPHLVVTPR-UHFFFAOYSA-N -1 0 333.369 1.779 50 30 EDEARM Cc1c(C(=O)[N-]S(=O)(=O)N2CCc3ccccc3C2)cnn1C ZINC000078556609 217077652 /nfs/dbraw/zinc/07/76/52/217077652.db2.gz VYBAJMAVURKDJW-UHFFFAOYSA-N -1 0 334.401 1.336 50 30 EDEARM Cc1nn(C)c(C)c1C=CC(=O)[N-]S(=O)(=O)N1CCCCC1 ZINC000071859293 441171018 /nfs/dbraw/zinc/17/10/18/441171018.db2.gz DESYYAXHFTTZLI-BQYQJAHWSA-N -1 0 326.422 1.737 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1n[nH]c(-c2ccccc2)c1Br ZINC000101036844 441154375 /nfs/dbraw/zinc/15/43/75/441154375.db2.gz RMAPAGPPUMOPPQ-SECBINFHSA-N -1 0 347.172 1.908 50 30 EDEARM COCCOc1cccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c1 ZINC000048310491 441290907 /nfs/dbraw/zinc/29/09/07/441290907.db2.gz PKEYZZJGXIYPFN-DKRLNXSXSA-N -1 0 330.336 1.940 50 30 EDEARM CCCN(C)c1ccc(C(=O)[N-]S(=O)(=O)c2cnn(C)c2)cc1 ZINC000089955573 441603830 /nfs/dbraw/zinc/60/38/30/441603830.db2.gz OVHLRTALZTVZFM-UHFFFAOYSA-N -1 0 336.417 1.960 50 30 EDEARM O=C([O-])COc1ccccc1C=NN1CCN(c2ccccn2)CC1 ZINC000252320800 443022034 /nfs/dbraw/zinc/02/20/34/443022034.db2.gz SMWFOTFVJKUOBP-UHFFFAOYSA-N -1 0 340.383 1.701 50 30 EDEARM CCCC(NCC(=O)[O-])=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000013459143 282314444 /nfs/dbraw/zinc/31/44/44/282314444.db2.gz DDVNUZYAYWZURF-SRXBQZRASA-N -1 0 325.361 1.072 50 30 EDEARM CCCc1nc(C([O-])=C(C#N)C(=O)NC)nn1-c1ccccc1F ZINC000102708170 219223275 /nfs/dbraw/zinc/22/32/75/219223275.db2.gz NSFFCNUFUUAXFD-SNVBAGLBSA-N -1 0 329.335 1.427 50 30 EDEARM CC(=O)NCc1ccc(C([O-])=C(C#N)C(=O)N2CCSCC2)cc1 ZINC000102759060 219228426 /nfs/dbraw/zinc/22/84/26/219228426.db2.gz LGISVQKXZQZZCE-HNNXBMFYSA-N -1 0 345.424 1.221 50 30 EDEARM Cc1ncc(S(=O)(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])cc1C#N ZINC000261607153 540001519 /nfs/dbraw/zinc/00/15/19/540001519.db2.gz CYAVEKONMZYECH-GLQYFDAESA-N -1 0 349.412 1.668 50 30 EDEARM C#CCN1C(=O)S/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O ZINC000013939666 211657850 /nfs/dbraw/zinc/65/78/50/211657850.db2.gz AHWBPVDVIWSIPL-XFFZJAGNSA-N -1 0 334.309 1.979 50 30 EDEARM COCCn1cc(C(=O)c2cc(Cl)ccc2[O-])cc(C#N)c1=O ZINC000005863453 210549857 /nfs/dbraw/zinc/54/98/57/210549857.db2.gz ICZCJXXEAVKOMR-UHFFFAOYSA-N -1 0 332.743 1.956 50 30 EDEARM CN(C)/C=C1\C(=O)c2cc3c(cc2[C@H]1[N-]C(=O)C(F)(F)F)OCO3 ZINC000012861314 288929377 /nfs/dbraw/zinc/92/93/77/288929377.db2.gz VMYJIROVIFTUGS-DJTUGOFGSA-N -1 0 342.273 1.777 50 30 EDEARM Cc1ccoc1C([O-])=C(C#N)C(=O)CCn1nc2ccccn2c1=O ZINC000102750743 441170553 /nfs/dbraw/zinc/17/05/53/441170553.db2.gz CVYDBVKDZDTWMS-LBPRGKRZSA-N -1 0 338.323 1.379 50 30 EDEARM CCCOc1cn(-c2ccccc2)nc1C([O-])=C(C#N)C(=O)NC ZINC000100819242 441153324 /nfs/dbraw/zinc/15/33/24/441153324.db2.gz DULWMRBUHWUSAY-CYBMUJFWSA-N -1 0 326.356 1.730 50 30 EDEARM COc1ccc(C(=O)N[C@@H](C(=O)[N-]S(C)(=O)=O)C(C)C)cc1 ZINC000048479081 441308544 /nfs/dbraw/zinc/30/85/44/441308544.db2.gz YXOMLACCXMDKAS-GFCCVEGCSA-N -1 0 328.390 1.366 50 30 EDEARM CCCCS(=O)(=O)[N-]C(=O)c1ccc(C)c(S(C)(=O)=O)c1 ZINC000048556028 441312485 /nfs/dbraw/zinc/31/24/85/441312485.db2.gz WGDUROQRPLQBKZ-UHFFFAOYSA-N -1 0 333.431 1.833 50 30 EDEARM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]c2sccc2C#N)o1 ZINC000032827213 441574682 /nfs/dbraw/zinc/57/46/82/441574682.db2.gz PBXZBPYABOUCKP-UHFFFAOYSA-N -1 0 325.371 1.715 50 30 EDEARM COc1cc([C@@H]2[C@@]3(C#N)C(=O)[N-]C(=O)[C@@]23C#N)cc(OC)c1OC ZINC000206326962 486259061 /nfs/dbraw/zinc/25/90/61/486259061.db2.gz GUKCWXGGDQYJEQ-BZWBGLRVSA-N -1 0 327.296 1.326 50 30 EDEARM CC(C)(C)c1ncc(/C=C/C(=O)[N-]S(=O)(=O)CCC#N)s1 ZINC000253425493 519108279 /nfs/dbraw/zinc/10/82/79/519108279.db2.gz UGDSDZQXKCRGES-AATRIKPKSA-N -1 0 327.431 1.813 50 30 EDEARM Cc1cc(C([O-])=C(C#N)C(=O)NC2CCCC2)ccc1-n1cncn1 ZINC000102708140 219223797 /nfs/dbraw/zinc/22/37/97/219223797.db2.gz PVJBXZAXXROOTL-OAHLLOKOSA-N -1 0 337.383 1.957 50 30 EDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(C(=O)CCc3cccs3)C[C@H]2C1=O ZINC000072423899 216213286 /nfs/dbraw/zinc/21/32/86/216213286.db2.gz PMKGJOBXAWJZNQ-SUMWQHHRSA-N -1 0 348.424 1.238 50 30 EDEARM C=CCC1C(=O)N=C(SCC(=O)Nc2cccc(OC)c2)N=C1[O-] ZINC000019814941 212071631 /nfs/dbraw/zinc/07/16/31/212071631.db2.gz JNJWTKOWNYNNNC-UHFFFAOYSA-N -1 0 347.396 1.943 50 30 EDEARM C=CCO[C@H](C)C(=O)[N-]S(=O)(=O)c1ccc(CNC(N)=O)cc1 ZINC000078442477 217053927 /nfs/dbraw/zinc/05/39/27/217053927.db2.gz IYHUORFTAHUEAX-SNVBAGLBSA-N -1 0 341.389 1.091 50 30 EDEARM COCCOc1ccc(C#N)cc1NC(=O)N1CC[C@@](C)(C(=O)[O-])C1 ZINC000263041182 139319346 /nfs/dbraw/zinc/31/93/46/139319346.db2.gz LYLPEMBRNAXZCJ-QGZVFWFLSA-N -1 0 347.371 1.912 50 30 EDEARM COc1cc(-c2c(C#N)c(N)[nH]c3nc(=S)[n-]c(=O)c2-3)ccc1O ZINC000001797795 286189616 /nfs/dbraw/zinc/18/96/16/286189616.db2.gz HSSAIFWPEFRQKB-UHFFFAOYSA-N -1 0 341.352 1.442 50 30 EDEARM N#Cc1c(N)nc(SCC(=O)[O-])c(C#N)c1-c1ccc(O)cc1 ZINC000002027069 440856120 /nfs/dbraw/zinc/85/61/20/440856120.db2.gz GFYIGVVGDQVGGR-UHFFFAOYSA-N -1 0 326.337 1.956 50 30 EDEARM CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)[O-])c1csc(N)n1 ZINC000002149454 440856845 /nfs/dbraw/zinc/85/68/45/440856845.db2.gz FNRZBOJFRDVEOG-PXNMLYILSA-N -1 0 329.378 1.651 50 30 in-vitro EDEARM Cn1cc(C([O-])=C(C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc21 ZINC000103259594 441179354 /nfs/dbraw/zinc/17/93/54/441179354.db2.gz QMGSTMHRHRQVAG-GXTWGEPZSA-N -1 0 325.368 1.796 50 30 EDEARM C=CCn1c([O-])c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000020610599 441264706 /nfs/dbraw/zinc/26/47/06/441264706.db2.gz MIYKTYQBWVCJOP-OAHLLOKOSA-N -1 0 338.367 1.145 50 30 EDEARM COC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)c1cccnc1 ZINC000064666777 441388904 /nfs/dbraw/zinc/38/89/04/441388904.db2.gz XHKDSSRCMPUXEH-NSHDSACASA-N -1 0 329.378 1.498 50 30 EDEARM C[C@H](NC(=O)C1CCC1)C(=O)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000066230085 441514519 /nfs/dbraw/zinc/51/45/19/441514519.db2.gz XGAMROYALZABLX-QMMMGPOBSA-N -1 0 346.355 1.915 50 30 EDEARM N=C(N/N=C/c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1nonc1N ZINC000001790627 209794591 /nfs/dbraw/zinc/79/45/91/209794591.db2.gz ITDFMARVDYPUCH-CNHKJKLMSA-N -1 0 340.299 1.559 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1nc(C)n(-c2ccccc2C(C)C)n1 ZINC000103769638 290526232 /nfs/dbraw/zinc/52/62/32/290526232.db2.gz UWRRVLMXMQVCPJ-ZDUSSCGKSA-N -1 0 325.372 1.768 50 30 EDEARM COc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc2c1OCCO2 ZINC000023715355 212391816 /nfs/dbraw/zinc/39/18/16/212391816.db2.gz MGURTFOWHSNIJZ-QDLOVBKTSA-N -1 0 344.319 1.695 50 30 EDEARM Cc1cc(F)c(S(=O)(=O)[N-]C(=O)c2cc(C#N)cn2C)cc1F ZINC000089570499 217813671 /nfs/dbraw/zinc/81/36/71/217813671.db2.gz QGSVWVKFKCDLJU-UHFFFAOYSA-N -1 0 339.323 1.602 50 30 EDEARM CCN1CCn2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)cc2C1=O ZINC000065254716 441410308 /nfs/dbraw/zinc/41/03/08/441410308.db2.gz VLXUZHWHXBKXII-UHFFFAOYSA-N -1 0 344.396 1.636 50 30 EDEARM N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1cc(-c3ccco3)n[nH]1)C2 ZINC000225683342 443118303 /nfs/dbraw/zinc/11/83/03/443118303.db2.gz ZRQUEWDAOMVEHZ-UHFFFAOYSA-N -1 0 335.323 1.428 50 30 EDEARM N#Cc1cc(Cl)ccc1S(=O)(=O)N(CC(=O)[O-])C1CCC1 ZINC000593945858 449301388 /nfs/dbraw/zinc/30/13/88/449301388.db2.gz ZLSBTKAKEUUWLQ-UHFFFAOYSA-N -1 0 328.777 1.839 50 30 EDEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O ZINC000015659240 518839768 /nfs/dbraw/zinc/83/97/68/518839768.db2.gz OBJZNZZPRJVDBW-UXBLZVDNSA-N -1 0 332.312 1.057 50 30 EDEARM C=CCN(Cc1ccccc1)C(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1 ZINC000053475837 526357171 /nfs/dbraw/zinc/35/71/71/526357171.db2.gz XWFNHFATKOFDOZ-UHFFFAOYSA-N -1 0 336.351 1.852 50 30 EDEARM C=CCO[C@H](C)C(=O)[N-]S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000069285879 215375196 /nfs/dbraw/zinc/37/51/96/215375196.db2.gz VAZZRTFRXSIYGM-SNVBAGLBSA-N -1 0 347.414 1.326 50 30 EDEARM C=CCN(C(=O)Cc1ccc(C(=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1 ZINC000263324265 249328658 /nfs/dbraw/zinc/32/86/58/249328658.db2.gz JTUKRHDEGFITTN-AWEZNQCLSA-N -1 0 337.397 1.129 50 30 EDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CC[C@]2(C1)CCCN(C)C2=O ZINC000091492921 218013223 /nfs/dbraw/zinc/01/32/23/218013223.db2.gz CBCLYNCDROLTJV-KRWDZBQOSA-N -1 0 328.372 1.052 50 30 EDEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(C(=O)OC(C)C)o1 ZINC000002477834 440862523 /nfs/dbraw/zinc/86/25/23/440862523.db2.gz CBXVSNAYNRZZDC-UHFFFAOYSA-N -1 0 332.378 1.837 50 30 EDEARM Cc1cc(C)n(CC(=O)[N-]S(=O)(=O)N2CCc3ccccc32)n1 ZINC000071859320 441171005 /nfs/dbraw/zinc/17/10/05/441171005.db2.gz OPMDAJRAIMYTKF-UHFFFAOYSA-N -1 0 334.401 1.764 50 30 EDEARM CCc1ncc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)s1 ZINC000065041961 441401609 /nfs/dbraw/zinc/40/16/09/441401609.db2.gz ZZGMAJXDOYUBLO-UHFFFAOYSA-N -1 0 335.410 1.837 50 30 EDEARM N#Cc1cccc(/C=C\C(=O)[N-]S(=O)(=O)CC2CCOCC2)c1 ZINC000606444725 449469344 /nfs/dbraw/zinc/46/93/44/449469344.db2.gz IUDPQQNJEMLXMA-PLNGDYQASA-N -1 0 334.397 1.444 50 30 EDEARM C#CCN(CC(=O)[O-])C(=O)CCc1nc(-c2ccc(OC)cc2)no1 ZINC000888098126 591027301 /nfs/dbraw/zinc/02/73/01/591027301.db2.gz BBSPKFSQDMYKNM-UHFFFAOYSA-N -1 0 343.339 1.224 50 30 EDEARM CSCC[C@H](NC(=O)c1ccc(C#CC(C)(C)O)cc1)C(=O)[O-] ZINC000002867349 209930492 /nfs/dbraw/zinc/93/04/92/209930492.db2.gz XYXUDSVZZOUTLB-AWEZNQCLSA-N -1 0 335.425 1.745 50 30 EDEARM CCc1nc(SCC(=O)NCCc2ccccc2)[n-]c(=O)c1C#N ZINC000005238899 440943817 /nfs/dbraw/zinc/94/38/17/440943817.db2.gz PXVRXPQNLATAOC-UHFFFAOYSA-N -1 0 342.424 1.655 50 30 EDEARM CCOc1cc(C=NC(=S)Nc2nnc(C)c(=O)[n-]2)ccc1O ZINC000005401691 440954165 /nfs/dbraw/zinc/95/41/65/440954165.db2.gz BFDGVGIUQIAZHC-VIZOYTHASA-N -1 0 333.373 1.806 50 30 EDEARM Cc1ccoc1C([O-])=C(C#N)C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000102765488 441171674 /nfs/dbraw/zinc/17/16/74/441171674.db2.gz NICDBEMSDHNOTI-VHSXEESVSA-N -1 0 342.273 1.890 50 30 EDEARM N#Cc1cccc(NC(=O)N2CCc3nc4cc[n-]n4c(=O)c3C2)c1 ZINC000102990685 441174449 /nfs/dbraw/zinc/17/44/49/441174449.db2.gz BXFTZOHAVMPZET-UHFFFAOYSA-N -1 0 334.339 1.484 50 30 EDEARM O=C(NCc1ccccc1)c1n[n-]n(N=Cc2ccc(F)cc2)c1=O ZINC000101390310 441155655 /nfs/dbraw/zinc/15/56/55/441155655.db2.gz VBGDGVWREOCVBY-RGVLZGJSSA-N -1 0 339.330 1.935 50 30 EDEARM N#Cc1cn(-c2cccc(COC[C@H]3CCCCO3)c2)c(=O)[n-]c1=O ZINC000048331850 441294506 /nfs/dbraw/zinc/29/45/06/441294506.db2.gz 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COCCCn1cc(C(=O)c2cc(OC)ccc2[O-])cc(C#N)c1=O ZINC000003886629 210085082 /nfs/dbraw/zinc/08/50/82/210085082.db2.gz XOICVFLZYNRSSF-UHFFFAOYSA-N -1 0 342.351 1.702 50 30 EDEARM Cn1c2ccccc2c([O-])c(C(=Nc2ccccc2)c2nn[nH]n2)c1=O ZINC000103300976 219286994 /nfs/dbraw/zinc/28/69/94/219286994.db2.gz ZGXRZJPFGPNVFA-CYVLTUHYSA-N -1 0 346.350 1.926 50 30 EDEARM C[C@@H](NC(=NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000004696571 296030835 /nfs/dbraw/zinc/03/08/35/296030835.db2.gz MSCIYQQZENCOQY-GFCCVEGCSA-N -1 0 332.381 1.885 50 30 EDEARM CC(C)(C)CC(=O)[N-]S(=O)(=O)c1ccc(CNC(N)=O)cc1 ZINC000058291289 441173235 /nfs/dbraw/zinc/17/32/35/441173235.db2.gz GWCQTRCUESYJIO-UHFFFAOYSA-N -1 0 327.406 1.936 50 30 EDEARM Cn1ncc(-c2cc(-c3cc(C(=O)[O-])n[nH]3)nc(N)c2C#N)c1C1CC1 ZINC000071749410 441150783 /nfs/dbraw/zinc/15/07/83/441150783.db2.gz MKZISPLMHIWYEQ-UHFFFAOYSA-N -1 0 349.354 1.902 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1csc(-c2ccc3c(c2)OCCO3)n1 ZINC000101027653 441154321 /nfs/dbraw/zinc/15/43/21/441154321.db2.gz WLLDXBFGHNZVMV-SNVBAGLBSA-N -1 0 343.364 1.650 50 30 EDEARM CS(=O)(=O)[N-]C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 ZINC000048479776 441308513 /nfs/dbraw/zinc/30/85/13/441308513.db2.gz YGACOZAUNVNRTF-UHFFFAOYSA-N -1 0 343.382 1.518 50 30 EDEARM Cc1nc(=O)[n-]c(SCC(=O)N[C@H](C)c2ccccc2)c1C#N ZINC000032776360 441571303 /nfs/dbraw/zinc/57/13/03/441571303.db2.gz LQRBCOKRLMSSLE-SNVBAGLBSA-N -1 0 328.397 1.920 50 30 EDEARM O=S(=O)(N=C([O-])NC1CCCCC1)N1CCC2(CCCO2)CC1 ZINC000044123387 501080123 /nfs/dbraw/zinc/08/01/23/501080123.db2.gz UCDUYIPFYCDJEV-UHFFFAOYSA-N -1 0 345.465 1.713 50 30 EDEARM C=CCO[C@H](C)C(=O)[N-]S(=O)(=O)c1ccc(CNC(C)=O)cc1 ZINC000069282859 215374813 /nfs/dbraw/zinc/37/48/13/215374813.db2.gz JVAHZVNNFYTZRG-LLVKDONJSA-N -1 0 340.401 1.559 50 30 EDEARM CS(=O)(=O)[N-]C(=O)COc1ccccc1OCC(F)(F)F ZINC000070030093 215666116 /nfs/dbraw/zinc/66/61/16/215666116.db2.gz KFWKVSUBHYLCQJ-UHFFFAOYSA-N -1 0 327.280 1.923 50 30 EDEARM C=C(C)COc1ccccc1C(=O)N1CCN(CC(=O)[O-])C(=O)[C@@H]1C ZINC000055054518 258014914 /nfs/dbraw/zinc/01/49/14/258014914.db2.gz NKDNBOMIXVWOGV-ZDUSSCGKSA-N -1 0 346.383 1.399 50 30 EDEARM CC(=O)C1=C(O)C(=O)N([C@@H](C)C(=O)[O-])[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020057923 277932916 /nfs/dbraw/zinc/93/29/16/277932916.db2.gz YVBCINGRRSBHPU-JVXZTZIISA-N -1 0 334.284 1.352 50 30 EDEARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CC#N)cc2)n1 ZINC000002748784 440873835 /nfs/dbraw/zinc/87/38/35/440873835.db2.gz SVNNOIOVSCNOFU-UHFFFAOYSA-N -1 0 331.357 1.438 50 30 EDEARM C=CCNC(=O)CCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3 ZINC000002975286 440884079 /nfs/dbraw/zinc/88/40/79/440884079.db2.gz MFDDQYGDMAOAJL-UHFFFAOYSA-N -1 0 333.369 1.480 50 30 EDEARM O=C([N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H]1COCCO1 ZINC000048614629 441318837 /nfs/dbraw/zinc/31/88/37/441318837.db2.gz SWDGWAJKYWFGJT-SNVBAGLBSA-N -1 0 339.291 1.766 50 30 EDEARM NC(=O)c1ccc(OCC(=O)[N-]S(=O)(=O)c2cccs2)cc1 ZINC000064665678 441389262 /nfs/dbraw/zinc/38/92/62/441389262.db2.gz YDBBADPKJYZUKL-UHFFFAOYSA-N -1 0 340.382 1.571 50 30 EDEARM O=C([N-]S(=O)(=O)c1cnccn1)[C@@H]1CCCN1Cc1ccccc1 ZINC000091868877 441749275 /nfs/dbraw/zinc/74/92/75/441749275.db2.gz RFMDVJQUMUQXDQ-AWEZNQCLSA-N -1 0 346.412 1.786 50 30 EDEARM Cc1nc(/C=C\C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cs1 ZINC000096291460 201375958 /nfs/dbraw/zinc/37/59/58/201375958.db2.gz WCBDDXPXAUMSKC-DAXSKMNVSA-N -1 0 333.394 1.842 50 30 EDEARM O=C([O-])C/N=C(/NS(=O)(=O)c1ccccc1)c1ccc(F)cc1 ZINC000002236774 201527648 /nfs/dbraw/zinc/52/76/48/201527648.db2.gz FDWJXABUJGXTTG-UHFFFAOYSA-N -1 0 336.344 1.635 50 30 EDEARM CCn1cc(S(=O)(=O)[N-]C(=O)c2cccc(N(C)C)c2)nc1C ZINC000330032700 258002603 /nfs/dbraw/zinc/00/26/03/258002603.db2.gz RERTXGPHDBMLIU-UHFFFAOYSA-N -1 0 336.417 1.971 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1cc(C)ccc1I ZINC000102768029 290525550 /nfs/dbraw/zinc/52/55/50/290525550.db2.gz VKACKRFJBFATHT-VIFPVBQESA-N -1 0 342.136 1.668 50 30 EDEARM C/C(=N/N=C1\NC(=O)[C@@H](CC(=O)[O-])S1)c1ccc2c(c1)OCO2 ZINC000006185343 440984116 /nfs/dbraw/zinc/98/41/16/440984116.db2.gz CHTKPFXGYPBQOX-CRZGJZTJSA-N -1 0 335.341 1.202 50 30 EDEARM Cc1ccoc1C(=O)[N-]S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000054487874 441581161 /nfs/dbraw/zinc/58/11/61/441581161.db2.gz NMJXHEUBIKTNCQ-UHFFFAOYSA-N -1 0 343.382 1.685 50 30 EDEARM COC[C@@](C)(C#N)/N=C(/[O-])c1cc(Br)c(C)n(C)c1=O ZINC000331227635 444451153 /nfs/dbraw/zinc/45/11/53/444451153.db2.gz YOZWFODKOKMBBG-CYBMUJFWSA-N -1 0 342.193 1.690 50 30 EDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(C(=O)CCc3ccsc3)C[C@H]2C1=O ZINC000072458823 216244411 /nfs/dbraw/zinc/24/44/11/216244411.db2.gz GUZCAXXWVKGQLU-SUMWQHHRSA-N -1 0 348.424 1.238 50 30 EDEARM CC[C@H](OC)C(=O)[N-]S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000062676861 202801505 /nfs/dbraw/zinc/80/15/05/202801505.db2.gz MOPDTPANYNVPCU-NSHDSACASA-N -1 0 335.403 1.160 50 30 EDEARM N#CCC(=O)N1C[C@@H]([N-]C(=O)C(F)(F)F)CC[C@H]1C(F)(F)F ZINC000408517757 303148071 /nfs/dbraw/zinc/14/80/71/303148071.db2.gz RNWSDTLJYWVGQT-BQBZGAKWSA-N -1 0 331.216 1.500 50 30 EDEARM COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)c1OC ZINC000004755659 440926876 /nfs/dbraw/zinc/92/68/76/440926876.db2.gz AHRQFTFUQDHTAK-MIJYTDESSA-N -1 0 337.357 1.100 50 30 EDEARM CC(=O)Nc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000005054793 440934837 /nfs/dbraw/zinc/93/48/37/440934837.db2.gz COLPLCMHWIHTJE-LBMJDHPKSA-N -1 0 334.357 1.041 50 30 EDEARM COc1cccc2c1OCC(C(=O)[N-]S(=O)(=O)c1cnn(C)c1)=C2 ZINC000071892381 441186662 /nfs/dbraw/zinc/18/66/62/441186662.db2.gz LPMHQXUOFRXYEC-UHFFFAOYSA-N -1 0 349.368 1.550 50 30 EDEARM CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)c2cc(C#N)ccc2C)C1(C)C ZINC000158934686 441773166 /nfs/dbraw/zinc/77/31/66/441773166.db2.gz KTGHSSWTSKKWAD-UONOGXRCSA-N -1 0 348.424 1.923 50 30 EDEARM C=CCO[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc(CNC(C)=O)cc1 ZINC000069282847 441914250 /nfs/dbraw/zinc/91/42/50/441914250.db2.gz JVAHZVNNFYTZRG-NSHDSACASA-N -1 0 340.401 1.559 50 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/nfs/dbraw/zinc/91/75/82/440917582.db2.gz KAASKOMGDUNCRQ-JSTDCQMXSA-N -1 0 346.162 1.438 50 30 EDEARM CCOC(=O)CN1C(C(C)=O)=C([O-])c2ccccc2S1(=O)=O ZINC000038790331 441616639 /nfs/dbraw/zinc/61/66/39/441616639.db2.gz QIFCNRZHJRLTBZ-UHFFFAOYSA-N -1 0 325.342 1.070 50 30 EDEARM CCC(=O)N1CCC[C@H](C(=O)[N-]S(=O)(=O)C[C@@H]2CCCCO2)C1 ZINC000078442721 441931394 /nfs/dbraw/zinc/93/13/94/441931394.db2.gz HIPFRQASKLWKRZ-STQMWFEESA-N -1 0 346.449 1.490 50 30 EDEARM C=CCNC(=O)CSc1nc([O-])cc(=O)n1-c1ccccc1C ZINC000069920408 442074880 /nfs/dbraw/zinc/07/48/80/442074880.db2.gz HUQUUNGPBAKTII-UHFFFAOYSA-N -1 0 331.397 1.641 50 30 EDEARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000252589169 443044568 /nfs/dbraw/zinc/04/45/68/443044568.db2.gz AHVDRIOWDVVPHR-UHFFFAOYSA-N -1 0 340.752 1.478 50 30 EDEARM COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)[O-])c(OC)c1 ZINC000004638163 500855601 /nfs/dbraw/zinc/85/56/01/500855601.db2.gz NWNBFXOOUAKJGP-CQSZACIVSA-N -1 0 335.312 1.073 50 30 EDEARM N#CC1(CS(=O)(=O)[N-]C(=O)c2cc(C(N)=O)cs2)CCCC1 ZINC000095466768 526434381 /nfs/dbraw/zinc/43/43/81/526434381.db2.gz XLBSCUYVEZMHMO-UHFFFAOYSA-N -1 0 341.414 1.565 50 30 EDEARM N#Cc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1)NC(=O)CO2 ZINC000025694791 202135692 /nfs/dbraw/zinc/13/56/92/202135692.db2.gz HIYQDSJFZQKJAL-UHFFFAOYSA-N -1 0 329.337 1.690 50 30 EDEARM CN(Cc1ccccc1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1c1cnn(C)c1 ZINC000078556492 441944122 /nfs/dbraw/zinc/94/41/22/441944122.db2.gz YXLUSIMVTZQBCF-GJZGRUSLSA-N -1 0 348.428 1.857 50 30 EDEARM COCc1cc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)c(C)o1 ZINC000170621923 442237381 /nfs/dbraw/zinc/23/73/81/442237381.db2.gz ZILMNPHVHXVODG-UHFFFAOYSA-N -1 0 348.380 1.866 50 30 EDEARM Cc1nn(C)c(C)c1/C=C\C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000096295090 201375703 /nfs/dbraw/zinc/37/57/03/201375703.db2.gz ZEVZLCGEECTDOR-HJWRWDBZSA-N -1 0 344.396 1.427 50 30 EDEARM COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC(=O)[O-])cc1OC ZINC000000034872 440794143 /nfs/dbraw/zinc/79/41/43/440794143.db2.gz YTDVGLMSBSDBCC-OAHLLOKOSA-N -1 0 349.339 1.463 50 30 EDEARM C=CC[C@H]1N(Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004028728 440908512 /nfs/dbraw/zinc/90/85/12/440908512.db2.gz RUHYDWNDMDUEBL-MZZPOWALSA-N -1 0 325.364 1.998 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1nn(-c2ccccc2F)c2c1CCC2 ZINC000102389116 441168181 /nfs/dbraw/zinc/16/81/81/441168181.db2.gz SKOMASHELSWJHZ-LLVKDONJSA-N -1 0 326.331 1.569 50 30 EDEARM N#Cc1cn(Cc2ccc(N3CCSCC3)cc2)c(=O)[n-]c1=O ZINC000048229387 441274740 /nfs/dbraw/zinc/27/47/40/441274740.db2.gz QPKHUMYOXGOTEL-UHFFFAOYSA-N -1 0 328.397 1.422 50 30 EDEARM N#Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cn1 ZINC000115901501 441787399 /nfs/dbraw/zinc/78/73/99/441787399.db2.gz LJUWQTGUHILDTO-UHFFFAOYSA-N -1 0 341.392 1.951 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000253396830 443054933 /nfs/dbraw/zinc/05/49/33/443054933.db2.gz PYUFZNLZTCPLAZ-VIFPVBQESA-N -1 0 338.245 1.824 50 30 EDEARM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)[C@H](C)OC[C@@H]1CCCO1 ZINC000070004801 526547197 /nfs/dbraw/zinc/54/71/97/526547197.db2.gz FCYATSXWSYLINV-QWRGUYRKSA-N -1 0 332.378 1.521 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1cc(C)ccc1I ZINC000102768028 290593935 /nfs/dbraw/zinc/59/39/35/290593935.db2.gz VKACKRFJBFATHT-SECBINFHSA-N -1 0 342.136 1.668 50 30 EDEARM COC(=O)N1CCC[C@@H]1C(=O)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000067599940 291185575 /nfs/dbraw/zinc/18/55/75/291185575.db2.gz MFVIKVRBPCJQKV-SNVBAGLBSA-N -1 0 348.327 1.841 50 30 EDEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cnsn2)cc1 ZINC000043691432 204288940 /nfs/dbraw/zinc/28/89/40/204288940.db2.gz CPPVJMKTWBSMNY-UHFFFAOYSA-N -1 0 326.359 1.456 50 30 EDEARM CS(=O)(=O)N/N=C/c1cc(Cl)cc(Br)c1[O-] ZINC000000136770 440802276 /nfs/dbraw/zinc/80/22/76/440802276.db2.gz QRPKCPWTBCYONY-NYYWCZLTSA-N -1 0 327.587 1.691 50 30 EDEARM CCOc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000004419872 440918754 /nfs/dbraw/zinc/91/87/54/440918754.db2.gz HGHCZAAUZKUWFF-UWONZBIMSA-N -1 0 335.385 1.872 50 30 EDEARM C[C@@H](CC(=O)[N-]S(=O)(=O)c1ccc(CNC(N)=O)cc1)C1CC1 ZINC000058278080 441168962 /nfs/dbraw/zinc/16/89/62/441168962.db2.gz UUKPRZLJESHOJP-JTQLQIEISA-N -1 0 339.417 1.936 50 30 EDEARM C=CC[C@@]1(C(=O)[O-])CCCN(c2cc(N3CCCC3)nc(N)n2)C1 ZINC000091966655 441758337 /nfs/dbraw/zinc/75/83/37/441758337.db2.gz BGEGVVABBAUKHB-QGZVFWFLSA-N -1 0 331.420 1.906 50 30 EDEARM C[C@H](CC(=O)[N-]S(=O)(=O)c1cccnc1)NC(=O)c1ccccc1 ZINC000042322319 526196822 /nfs/dbraw/zinc/19/68/22/526196822.db2.gz XLJINNFRGJFYDW-GFCCVEGCSA-N -1 0 347.396 1.935 50 30 EDEARM CC(C)=NOc1cc(NC(=O)COCC(=O)[O-])cc([N+](=O)[O-])c1 ZINC000006761286 201695913 /nfs/dbraw/zinc/69/59/13/201695913.db2.gz AINOJTOSGUDAIY-UHFFFAOYSA-N -1 0 325.277 1.409 50 30 EDEARM C=CCNC(=S)N[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000002851566 209928661 /nfs/dbraw/zinc/92/86/61/209928661.db2.gz KZEAEVNLMXCCFR-UHFFFAOYSA-N -1 0 340.257 1.837 50 30 EDEARM N#Cc1nc(NC(=O)c2ccc(N3CCOCC3)c(F)c2)[n-]c1C#N ZINC000069980146 203068439 /nfs/dbraw/zinc/06/84/39/203068439.db2.gz ZPQGQCPHNAQAQU-UHFFFAOYSA-N -1 0 340.318 1.381 50 30 EDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(c3cnc4ccccc4n3)C[C@H]2C1=O ZINC000077440319 216906359 /nfs/dbraw/zinc/90/63/59/216906359.db2.gz JEINJKZYZXWQCB-KPZWWZAWSA-N -1 0 338.367 1.165 50 30 EDEARM COc1ccc(-c2nn(CCC(=O)[O-])cc2/C=N\NC(N)=S)cc1 ZINC000012377789 207127600 /nfs/dbraw/zinc/12/76/00/207127600.db2.gz WXJPYRRKVHGYPT-IUXPMGMMSA-N -1 0 347.400 1.201 50 30 EDEARM COC(=O)c1cccc(C([O-])=C(C#N)c2nnc3n2CCCCC3)n1 ZINC000058280320 292018999 /nfs/dbraw/zinc/01/89/99/292018999.db2.gz NORYZWYQGXNTBW-LLVKDONJSA-N -1 0 339.355 1.676 50 30 EDEARM CCCCC(=O)[N-]S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000002473975 440862648 /nfs/dbraw/zinc/86/26/48/440862648.db2.gz XSMKUAWEYKUXOB-UHFFFAOYSA-N -1 0 334.419 1.894 50 30 EDEARM CC[C@H]1CCc2nc(SCC(=O)NCC(=O)[O-])c(C#N)cc2C1 ZINC000008382665 441091118 /nfs/dbraw/zinc/09/11/18/441091118.db2.gz HQCFGYXNKRLCBF-JTQLQIEISA-N -1 0 333.413 1.761 50 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ZRYDLZYNDSOAPY-RAXLEYEMSA-N -1 0 342.351 1.908 50 30 EDEARM N#Cc1nc(NC(=O)c2cn(-c3ccccc3Cl)nn2)[n-]c1C#N ZINC000058282353 441171272 /nfs/dbraw/zinc/17/12/72/441171272.db2.gz OZASPWJDZQTCKH-UHFFFAOYSA-N -1 0 338.718 1.639 50 30 EDEARM Cn1cc(C([O-])=C(C#N)C(=O)NC[C@H]2CCCO2)c2ccccc21 ZINC000103259600 441178722 /nfs/dbraw/zinc/17/87/22/441178722.db2.gz QMGSTMHRHRQVAG-TZMCWYRMSA-N -1 0 325.368 1.796 50 30 EDEARM C[C@H](NC(=O)C1CCC1)C(=O)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000066229736 441514374 /nfs/dbraw/zinc/51/43/74/441514374.db2.gz HDYVYIDFDBZTGP-QMMMGPOBSA-N -1 0 346.355 1.915 50 30 EDEARM C=CC[C@]1(C(=O)[O-])CCCN(c2nccc(N3CCC(O)CC3)n2)C1 ZINC000091951530 441754586 /nfs/dbraw/zinc/75/45/86/441754586.db2.gz CRQCUKOKEWPYHA-SFHVURJKSA-N -1 0 346.431 1.685 50 30 EDEARM COc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc(OC)c1OC ZINC000003581859 210059265 /nfs/dbraw/zinc/05/92/65/210059265.db2.gz JYXGKCVSFNFVOY-SQRWCISFSA-N -1 0 346.335 1.941 50 30 EDEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2ccc(-n3ccnc3)nn2)c1 ZINC000036413060 213098690 /nfs/dbraw/zinc/09/86/90/213098690.db2.gz PVEQEXQVGHTRFR-LZYBPNLTSA-N -1 0 325.288 1.722 50 30 EDEARM C=CCCC(=O)N1C[C@H](C(=O)Nc2ccc(C)nc2)C[C@H](C(=O)[O-])C1 ZINC000072127335 216018383 /nfs/dbraw/zinc/01/83/83/216018383.db2.gz DSGVQMLOBKBMNN-KGLIPLIRSA-N -1 0 345.399 1.844 50 30 EDEARM C=CCn1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c2ccccc21 ZINC000004934990 210328537 /nfs/dbraw/zinc/32/85/37/210328537.db2.gz OSUQNSYDDWBRTE-MDWZMJQESA-N -1 0 325.324 1.805 50 30 EDEARM C[C@@H](OCC1CC1)C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000159924018 441847246 /nfs/dbraw/zinc/84/72/46/441847246.db2.gz FDELGTBXPCOHKJ-SECBINFHSA-N -1 0 326.349 1.317 50 30 EDEARM N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1cc(-c3ccccc3)n[nH]1)C2 ZINC000225682453 443118578 /nfs/dbraw/zinc/11/85/78/443118578.db2.gz ZYGSKQXOXYNODZ-UHFFFAOYSA-N -1 0 345.362 1.835 50 30 EDEARM CC(C)c1ccc(C(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)cc1 ZINC000585127650 485940535 /nfs/dbraw/zinc/94/05/35/485940535.db2.gz GJTRZJGMIGPKGQ-UHFFFAOYSA-N -1 0 326.356 1.374 50 30 EDEARM CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(=O)c1ccc(Cl)cc1 ZINC000078445749 217053261 /nfs/dbraw/zinc/05/32/61/217053261.db2.gz YNLYRTGDKHJZMA-JTQLQIEISA-N -1 0 348.833 1.771 50 30 EDEARM CS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cn1 ZINC000078551976 217074177 /nfs/dbraw/zinc/07/41/77/217074177.db2.gz NHSHOLPCNGRLEJ-UHFFFAOYSA-N -1 0 337.382 1.158 50 30 EDEARM CCCC(=O)NCC(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC ZINC000078556435 217077324 /nfs/dbraw/zinc/07/73/24/217077324.db2.gz RZRZTQLIYDANSW-UHFFFAOYSA-N -1 0 342.373 1.035 50 30 EDEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2c2cccnc2)cc1 ZINC000136032387 223621495 /nfs/dbraw/zinc/62/14/95/223621495.db2.gz GSFJUJYOZTVWKH-CABCVRRESA-N -1 0 327.365 1.562 50 30 EDEARM CC(=O)C1=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000018209742 277932949 /nfs/dbraw/zinc/93/29/49/277932949.db2.gz WTRFHADJZBJIBP-CQSZACIVSA-N -1 0 348.311 1.744 50 30 EDEARM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000002820842 440879954 /nfs/dbraw/zinc/87/99/54/440879954.db2.gz WMQBCSNKJUVKJE-UHFFFAOYSA-N -1 0 339.134 1.755 50 30 EDEARM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br ZINC000002883843 440882063 /nfs/dbraw/zinc/88/20/63/440882063.db2.gz IPMSVRSPINAKPN-UHFFFAOYSA-N -1 0 349.140 1.211 50 30 EDEARM N#Cc1cn(Cc2nn(-c3ccccc3)c3c2CCC3)c(=O)[n-]c1=O ZINC000048325425 441293499 /nfs/dbraw/zinc/29/34/99/441293499.db2.gz XPEMBHYLHLKBAZ-UHFFFAOYSA-N -1 0 333.351 1.543 50 30 EDEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N(C)Cc1noc(CC)n1)C2 ZINC000067788910 441680147 /nfs/dbraw/zinc/68/01/47/441680147.db2.gz SZPDSHUWGSCSFJ-NSHDSACASA-N -1 0 345.403 1.702 50 30 EDEARM CCCCS(=O)(=O)[N-]C(=O)c1cc(S(C)(=O)=O)ccc1C ZINC000042344949 441726285 /nfs/dbraw/zinc/72/62/85/441726285.db2.gz LDLADCVJXQHLJS-UHFFFAOYSA-N -1 0 333.431 1.833 50 30 EDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@H](c1ccccn1)[C@H]1C[C@H](O)C1 ZINC000223345273 443089565 /nfs/dbraw/zinc/08/95/65/443089565.db2.gz XIZYLSACSKWNIA-GHJWDPDVSA-N -1 0 338.367 1.192 50 30 EDEARM CN(Cc1ccc(OCC(=O)[O-])cc1)C(=O)C1(C#N)CCOCC1 ZINC000262399324 443192526 /nfs/dbraw/zinc/19/25/26/443192526.db2.gz NYSUPYVHWUASBE-UHFFFAOYSA-N -1 0 332.356 1.429 50 30 EDEARM Cn1nncc1S(=O)(=O)[N-]c1scc(C(C)(C)C)c1C#N ZINC000585136495 448706937 /nfs/dbraw/zinc/70/69/37/448706937.db2.gz IHVOOVMGYULYKT-UHFFFAOYSA-N -1 0 325.419 1.847 50 30 EDEARM COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000003984674 210097979 /nfs/dbraw/zinc/09/79/79/210097979.db2.gz KVDJNJFVMRWUNC-OAHLLOKOSA-N -1 0 333.340 1.844 50 30 EDEARM N#CCC(=O)N1C[C@H]([N-]C(=O)C(F)(F)F)CC[C@@H]1C(F)(F)F ZINC000408517761 303148326 /nfs/dbraw/zinc/14/83/26/303148326.db2.gz RNWSDTLJYWVGQT-RNFRBKRXSA-N -1 0 331.216 1.500 50 30 EDEARM CCc1nc(SCC(=O)NCc2ccccc2)[n-]c(=O)c1C#N ZINC000005238898 440943771 /nfs/dbraw/zinc/94/37/71/440943771.db2.gz GKYGTBFNLAQLNG-UHFFFAOYSA-N -1 0 328.397 1.612 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1cn(Cc2cccc(Cl)c2)nc1C ZINC000101470543 441156092 /nfs/dbraw/zinc/15/60/92/441156092.db2.gz WYMYGBSVPOTDMO-CYBMUJFWSA-N -1 0 330.775 1.962 50 30 EDEARM CC(=O)Nc1c(N=Nc2ccc(Br)cc2)c(=O)[n-]n1C ZINC000016949205 441233494 /nfs/dbraw/zinc/23/34/94/441233494.db2.gz QHQVASRRLMUWLN-XXOHBWMJSA-N -1 0 338.165 1.139 50 30 EDEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)c2cccs2)c1 ZINC000054487110 441581368 /nfs/dbraw/zinc/58/13/68/441581368.db2.gz NJFZWAOBPNTJAV-UHFFFAOYSA-N -1 0 345.423 1.845 50 30 EDEARM N#Cc1cccc([C@@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)C[C@H]2CCCCO2)c1 ZINC000252514939 443039430 /nfs/dbraw/zinc/03/94/30/443039430.db2.gz FIFAMYYPQHNTCU-PMPSAXMXSA-N -1 0 348.424 1.677 50 30 EDEARM Cn1c2ccccc2c([O-])c(C(=Nc2ccccc2)c2nn[nH]n2)c1=O ZINC000252641857 443045037 /nfs/dbraw/zinc/04/50/37/443045037.db2.gz ZGXRZJPFGPNVFA-UHFFFAOYSA-N -1 0 346.350 1.926 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1ccc(CNC(=O)C2CCCC2)cc1 ZINC000100779463 524090784 /nfs/dbraw/zinc/09/07/84/524090784.db2.gz VEURVIPHTORSFE-OAHLLOKOSA-N -1 0 327.384 1.561 50 30 EDEARM C=C(C)C[C@H](NS(=O)(=O)c1c(C)nn(C(C)C)c1C)C(=O)[O-] ZINC000864092829 596753623 /nfs/dbraw/zinc/75/36/23/596753623.db2.gz ZWGMDNBHKDYIHE-LBPRGKRZSA-N -1 0 329.422 1.779 50 30 EDEARM N#Cc1cccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)c1 ZINC000003429965 210037120 /nfs/dbraw/zinc/03/71/20/210037120.db2.gz QTCCIWLJAYCERX-UHFFFAOYSA-N -1 0 337.382 1.006 50 30 EDEARM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)c2ccc(C#N)cc2)cc1 ZINC000042311799 213493833 /nfs/dbraw/zinc/49/38/33/213493833.db2.gz PBQZXIZLUXXNAM-UHFFFAOYSA-N -1 0 325.349 1.690 50 30 EDEARM CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)[O-])C(=O)N2C)cc1 ZINC000020168712 212108713 /nfs/dbraw/zinc/10/87/13/212108713.db2.gz NPLLHCDKVHQLDZ-RJLNKPMYSA-N -1 0 336.369 1.899 50 30 EDEARM CC/C(=N\c1ccc(NC(C)=O)cc1)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000101498030 280824830 /nfs/dbraw/zinc/82/48/30/280824830.db2.gz WEJBNBRRSVDJPH-CPNJWEJPSA-N -1 0 344.371 1.279 50 30 EDEARM CC1(C)Cc2c(sc3nc(-n4ncc(C#N)c4N)[n-]c(=O)c23)CO1 ZINC000009312216 441104677 /nfs/dbraw/zinc/10/46/77/441104677.db2.gz FXINLZSOYMUPEC-UHFFFAOYSA-N -1 0 342.384 1.475 50 30 EDEARM CNC(=O)C(C#N)=C([O-])c1cn(-c2ccc(Br)cc2)cn1 ZINC000101796013 441161824 /nfs/dbraw/zinc/16/18/24/441161824.db2.gz WJIFKGIGTSPKJW-LLVKDONJSA-N -1 0 347.172 1.703 50 30 EDEARM COC(=O)c1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)[n-]1 ZINC000018083872 441248166 /nfs/dbraw/zinc/24/81/66/441248166.db2.gz MIFAEWYVGMXUCQ-UHFFFAOYSA-N -1 0 336.304 1.253 50 30 EDEARM CCOC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)c1cccnc1)C(C)C ZINC000048532794 441311877 /nfs/dbraw/zinc/31/18/77/441311877.db2.gz OGNLRCIUGSQOPY-LLVKDONJSA-N -1 0 329.378 1.498 50 30 EDEARM COCCS(=O)(=O)[N-]C(=O)c1ccccc1-c1ccccc1C#N ZINC000111993039 441543925 /nfs/dbraw/zinc/54/39/25/441543925.db2.gz XZTPUNXZFQPRNA-UHFFFAOYSA-N -1 0 344.392 1.931 50 30 EDEARM C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C)cn2)c1 ZINC000069674981 442008748 /nfs/dbraw/zinc/00/87/48/442008748.db2.gz DNVWVFIBQJRHFD-UHFFFAOYSA-N -1 0 331.397 2.107 50 30 EDEARM CSC[C@H](C)C(=O)[N-]S(=O)(=O)c1ncccc1C(=O)N(C)C ZINC000067001164 215102872 /nfs/dbraw/zinc/10/28/72/215102872.db2.gz ZTWZNEBQPMBDRR-VIFPVBQESA-N -1 0 345.446 1.428 50 30 EDEARM COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)ccc1C ZINC000042303297 213492678 /nfs/dbraw/zinc/49/26/78/213492678.db2.gz RFZDZZHGUIXMHE-UHFFFAOYSA-N -1 0 330.365 1.994 50 30 EDEARM N#Cc1cc(F)ccc1CN1[N-]S(=O)(=O)c2ccccc2C1=O ZINC000069701851 215540998 /nfs/dbraw/zinc/54/09/98/215540998.db2.gz KXOGYYPUTJFTRK-UHFFFAOYSA-N -1 0 331.328 1.547 50 30 EDEARM Cc1sc2[nH]c(CCC(=O)[N-]S(C)(=O)=O)nc(=O)c2c1C ZINC000075126409 441498766 /nfs/dbraw/zinc/49/87/66/441498766.db2.gz GXPDLHCJSQHJQO-UHFFFAOYSA-N -1 0 329.403 1.450 50 30 EDEARM Cc1nc([N-]S(=O)(=O)c2cnn(C)c2)sc1SCC#N ZINC000066253717 441516490 /nfs/dbraw/zinc/51/64/90/441516490.db2.gz UBALEOKMVRAWLD-UHFFFAOYSA-N -1 0 329.432 1.602 50 30 EDEARM CN(CC(=O)N1CCC[C@H](C(=O)[O-])C1)C(=O)c1cccc(CC#N)c1 ZINC000262274096 443188123 /nfs/dbraw/zinc/18/81/23/443188123.db2.gz YNWFQVZGNWTCKD-HNNXBMFYSA-N -1 0 343.383 1.148 50 30 EDEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NC2CC2)c1=O ZINC000100643325 219103401 /nfs/dbraw/zinc/10/34/01/219103401.db2.gz JJAGKKKEVZVSRD-UHFFFAOYSA-N -1 0 344.367 1.803 50 30 EDEARM COc1ccc(C=NNC2=NC(=O)C[C@H](C(=O)[O-])S2)cc1OC ZINC000000500758 209637034 /nfs/dbraw/zinc/63/70/34/209637034.db2.gz OKHRAHQJUGNFIV-LBMJDHPKSA-N -1 0 337.357 1.100 50 30 EDEARM CCN(CC)C(=NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)NO ZINC000018089383 211981010 /nfs/dbraw/zinc/98/10/10/211981010.db2.gz KGENJWSSPWCMSL-UHFFFAOYSA-N -1 0 328.394 1.274 50 30 EDEARM COc1ccccc1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)c1cnn(C)c1 ZINC000071855177 441170289 /nfs/dbraw/zinc/17/02/89/441170289.db2.gz DBMGFYIHXMODJV-QWHCGFSZSA-N -1 0 335.385 1.878 50 30 EDEARM Cc1ccc(C(=O)[N-]S(=O)(=O)c2cc(F)ccc2F)c(=O)[nH]1 ZINC000062674197 441308041 /nfs/dbraw/zinc/30/80/41/441308041.db2.gz DAUBCCIWMQMOPG-UHFFFAOYSA-N -1 0 328.296 1.655 50 30 EDEARM CS(=O)(=O)[N-]C(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2 ZINC000048486737 441309454 /nfs/dbraw/zinc/30/94/54/441309454.db2.gz OBVMAXPMVLFCPR-UHFFFAOYSA-N -1 0 331.415 1.255 50 30 EDEARM O=C(COC(=O)N=S(=O)([O-])c1ccccc1)N1CCCCCC1 ZINC000075286435 441516083 /nfs/dbraw/zinc/51/60/83/441516083.db2.gz ZZSHBXRSVBJOKN-UHFFFAOYSA-N -1 0 340.401 1.709 50 30 EDEARM NC(=O)COc1ccc(C(=O)[N-]S(=O)(=O)C2CCCCC2)cc1 ZINC000058070894 526890419 /nfs/dbraw/zinc/89/04/19/526890419.db2.gz QYMNAYMCBKMJTI-UHFFFAOYSA-N -1 0 340.401 1.518 50 30 EDEARM O=C([N-]S(=O)(=O)c1cccnc1)[C@@H]1CC(c2ccccc2)=NO1 ZINC000048533060 527159378 /nfs/dbraw/zinc/15/93/78/527159378.db2.gz UNWQPCFKUILYMI-AWEZNQCLSA-N -1 0 331.353 1.920 50 30 EDEARM