smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H](C)Oc1ccc(/C=C(/C#N)C(=O)[O-])cc1 ZINC000831643408 600833561 /nfs/dbraw/zinc/83/35/61/600833561.db2.gz INFIFUCWNUMAJX-BZPKPHBRSA-N -1 0 261.277 2.092 20 50 CEGDRM N#C/C(=C/c1c[nH]c(C(=O)[O-])c1)C(=O)Nc1ccccc1F ZINC000833064330 601789515 /nfs/dbraw/zinc/78/95/15/601789515.db2.gz QQXMGMULSICDLL-YHYXMXQVSA-N -1 0 299.261 2.398 20 50 CEGDRM C[C@H](C(=O)NNC(=O)[O-])c1ccc2ccccc2c1 ZINC000823706189 603885393 /nfs/dbraw/zinc/88/53/93/603885393.db2.gz ZZKLBQPOVSQWRR-VIFPVBQESA-N -1 0 258.277 2.242 20 50 CEGDRM CCCC[C@H](CNC(=O)[O-])NC(=O)NNc1ccccc1 ZINC000826793439 603903803 /nfs/dbraw/zinc/90/38/03/603903803.db2.gz DHULHSUUZXHXQP-GFCCVEGCSA-N -1 0 294.355 2.139 20 50 CEGDRM CC[C@H](NC(=O)NNC(=O)[O-])C(C)(C)c1ccccc1 ZINC000826614060 604157447 /nfs/dbraw/zinc/15/74/47/604157447.db2.gz YIHHXMMTHGKHJO-NSHDSACASA-N -1 0 279.340 2.225 20 50 CEGDRM Cc1ccc(F)c(NNC(=O)[C@H]2CC[C@@H](NC(=O)[O-])C2)c1 ZINC000830329334 604412863 /nfs/dbraw/zinc/41/28/63/604412863.db2.gz RJKODLBQTUZDIM-VHSXEESVSA-N -1 0 295.314 2.014 20 50 CEGDRM CC(C)(C(=O)NN=c1ccc(C(=O)[O-])c[nH]1)C1CCCC1 ZINC000833412148 604800207 /nfs/dbraw/zinc/80/02/07/604800207.db2.gz ZIWSKBMDYHOTEL-UHFFFAOYSA-N -1 0 291.351 2.439 20 50 CEGDRM C[C@H]1CCC[C@@H](CC(=O)NN=c2ccc(C(=O)[O-])c[nH]2)C1 ZINC000833613031 604800919 /nfs/dbraw/zinc/80/09/19/604800919.db2.gz WIVUJHNHUSZUMW-WDEREUQCSA-N -1 0 291.351 2.439 20 50 CEGDRM CC(C)(C#N)C(=O)NNc1ccc(C(=O)[O-])c(Cl)c1 ZINC000833407037 605246465 /nfs/dbraw/zinc/24/64/65/605246465.db2.gz GVDGUYQPGUOLGJ-UHFFFAOYSA-N -1 0 281.699 2.031 20 50 CEGDRM CC(C)(C)/C=C\C(=O)NNc1ccccc1C(=O)[O-] ZINC000833422101 605283067 /nfs/dbraw/zinc/28/30/67/605283067.db2.gz ACMAMGRCQVXSSD-HJWRWDBZSA-N -1 0 262.309 2.430 20 50 CEGDRM CC(C)(C)OC(=O)c1cccc(C=NNC(=O)[O-])c1 ZINC000833444636 605287435 /nfs/dbraw/zinc/28/74/35/605287435.db2.gz ZWGNLNHODDSJNH-UHFFFAOYSA-N -1 0 264.281 2.243 20 50 CEGDRM O=C([O-])Nc1cc(C(=O)NNc2ccccn2)ccc1F ZINC000834253177 605325478 /nfs/dbraw/zinc/32/54/78/605325478.db2.gz JYFZQMYXUVFAMM-UHFFFAOYSA-N -1 0 290.254 2.068 20 50 CEGDRM CC(C)(C)[C@H](Br)C(=O)NCC(C)(C)C(=O)[O-] ZINC000833458008 605781496 /nfs/dbraw/zinc/78/14/96/605781496.db2.gz IMAQULHYVVVWDH-SSDOTTSWSA-N -1 0 294.189 2.023 20 50 CEGDRM COC[C@@H](C)Oc1ccc(/C=C(\C#N)C(=O)[O-])cc1 ZINC000831643409 600833554 /nfs/dbraw/zinc/83/35/54/600833554.db2.gz INFIFUCWNUMAJX-CEXMDJMXSA-N -1 0 261.277 2.092 20 50 CEGDRM O=C([O-])c1cc(OC(=O)[C@@H]2CCCS2)ccc1[N+](=O)[O-] ZINC000833300480 600974249 /nfs/dbraw/zinc/97/42/49/600974249.db2.gz GIHYEQNABGOJMK-JTQLQIEISA-N -1 0 297.288 2.094 20 50 CEGDRM O=C([O-])c1cc(OC(=O)[C@@H]2C[C@H]2C2CC2)ccc1[N+](=O)[O-] ZINC000833300381 601268178 /nfs/dbraw/zinc/26/81/78/601268178.db2.gz DADQQZWILCTCDL-VHSXEESVSA-N -1 0 291.259 2.245 20 50 CEGDRM O=C([O-])c1cc(C(=O)NNc2cccc(Cl)c2)ccn1 ZINC000833148528 601273151 /nfs/dbraw/zinc/27/31/51/601273151.db2.gz LLNXFRUTIOWANS-UHFFFAOYSA-N -1 0 291.694 2.190 20 50 CEGDRM CSc1ccc(NC(=O)NNC(=O)[O-])cc1Cl ZINC000832781287 601315758 /nfs/dbraw/zinc/31/57/58/601315758.db2.gz RSJJCRRAGSUGMI-UHFFFAOYSA-N -1 0 275.717 2.366 20 50 CEGDRM C[C@@H](CN(C)/C(=C\C#N)c1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000827432484 601419450 /nfs/dbraw/zinc/41/94/50/601419450.db2.gz NDUCMZONTCNQPH-MBGMWABPSA-N -1 0 289.291 2.112 20 50 CEGDRM CC1(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)[O-])c2)CCC1 ZINC000828042142 601447617 /nfs/dbraw/zinc/44/76/17/601447617.db2.gz QDOZPZVUYDLAIZ-UHFFFAOYSA-N -1 0 279.248 2.389 20 50 CEGDRM O=C([O-])NNC(=O)Nc1cccc(CCC(F)(F)F)c1 ZINC000833281018 601553778 /nfs/dbraw/zinc/55/37/78/601553778.db2.gz SDSNMNSTLPTEPP-UHFFFAOYSA-N -1 0 291.229 2.486 20 50 CEGDRM C=CCc1cc([N+](=O)[O-])ccc1OC(=O)[C@H](C)CC(=O)[O-] ZINC000825705267 602180561 /nfs/dbraw/zinc/18/05/61/602180561.db2.gz AHVXFTDYHTXWQG-SECBINFHSA-N -1 0 293.275 2.340 20 50 CEGDRM CN(c1ccccc1NC(=O)NNC(=O)[O-])C1CCCC1 ZINC000830888712 602367848 /nfs/dbraw/zinc/36/78/48/602367848.db2.gz XIBXIUTVTPGWFD-UHFFFAOYSA-N -1 0 292.339 2.370 20 50 CEGDRM CN(C(=O)[O-])[C@H]1CCN(/C(=C/C#N)c2ccc(F)cc2)C1 ZINC000827829754 604216823 /nfs/dbraw/zinc/21/68/23/604216823.db2.gz LNXZMCHZYNFMAJ-VYAXBHEWSA-N -1 0 289.310 2.374 20 50 CEGDRM CCc1ccc(C(=O)NN=C(C)CCC(=O)[O-])cc1 ZINC000833670019 604631578 /nfs/dbraw/zinc/63/15/78/604631578.db2.gz PPIMMJGKEDOXRM-UHFFFAOYSA-N -1 0 262.309 2.220 20 50 CEGDRM N#CC(C#N)=CNc1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000833064046 604793513 /nfs/dbraw/zinc/79/35/13/604793513.db2.gz PFIZPSKESYZWLV-UHFFFAOYSA-N -1 0 277.667 2.146 20 50 CEGDRM CN(NC(=O)c1ccc(C(=O)[O-])c(F)c1)c1ccccc1 ZINC000830883660 604921013 /nfs/dbraw/zinc/92/10/13/604921013.db2.gz RBBVNXPHCCPLLK-UHFFFAOYSA-N -1 0 288.278 2.305 20 50 CEGDRM CC(C)C[C@@H](NC(=O)[O-])C(=O)NNc1ccccc1Cl ZINC000833480244 604936959 /nfs/dbraw/zinc/93/69/59/604936959.db2.gz PWYVSMCRSZOCLP-LLVKDONJSA-N -1 0 299.758 2.465 20 50 CEGDRM Cc1ccc(Br)c(NC(=O)NNC(=O)[O-])c1 ZINC000833747559 604979177 /nfs/dbraw/zinc/97/91/77/604979177.db2.gz VTBBMZJGDJSGDQ-UHFFFAOYSA-N -1 0 288.101 2.062 20 50 CEGDRM C[C@H]1CCN(Cc2ccccc2)CC1=NNC(=O)[O-] ZINC000833616145 605096449 /nfs/dbraw/zinc/09/64/49/605096449.db2.gz RKQJHYVIWXIRGH-NSHDSACASA-N -1 0 261.325 2.152 20 50 CEGDRM CS/C=C\C(=O)NNc1ccc(C(=O)[O-])c(Cl)c1 ZINC000833738557 605245025 /nfs/dbraw/zinc/24/50/25/605245025.db2.gz NDHLLDJUOMFWEU-PLNGDYQASA-N -1 0 286.740 2.358 20 50 CEGDRM C[C@@H]1CC[C@H](C(=O)NNc2ccc(C(=O)[O-])c(Cl)c2)O1 ZINC000833602507 605247911 /nfs/dbraw/zinc/24/79/11/605247911.db2.gz QTAHDSWCPFZPQF-RDDDGLTNSA-N -1 0 298.726 2.049 20 50 CEGDRM CC(C)COc1ccccc1NC(=O)NNC(=O)[O-] ZINC000833795955 605676126 /nfs/dbraw/zinc/67/61/26/605676126.db2.gz BRUOAGPRVSIESD-UHFFFAOYSA-N -1 0 267.285 2.026 20 50 CEGDRM C[C@H]1C[C@H](C(=O)NN=c2ccc(C(=O)[O-])c[nH]2)C[C@@H](C)C1 ZINC000833595088 605720597 /nfs/dbraw/zinc/72/05/97/605720597.db2.gz SLQPCLCLHKKJFT-IAZYJMLFSA-N -1 0 291.351 2.295 20 50 CEGDRM C[C@@H]1CC[C@@H](C(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC000833600537 605737908 /nfs/dbraw/zinc/73/79/08/605737908.db2.gz FXGCQPNBFLTUBN-NXEZZACHSA-N -1 0 262.309 2.264 20 50 CEGDRM CC(C)(C)c1ccc(NNC(=O)[C@H]2C[C@H]2C(=O)[O-])cc1 ZINC000833448662 605738405 /nfs/dbraw/zinc/73/84/05/605738405.db2.gz CFGSXIOVJMXFOR-NWDGAFQWSA-N -1 0 276.336 2.148 20 50 CEGDRM CC(C)(C)CNC(=O)NNc1cccc(C(=O)[O-])c1 ZINC000833430225 605740341 /nfs/dbraw/zinc/74/03/41/605740341.db2.gz KLWGNUTWQYPLKW-UHFFFAOYSA-N -1 0 265.313 2.057 20 50 CEGDRM N#CC1=CCN(C(=O)Cc2ccccc2NC(=O)[O-])CC1 ZINC000833964063 605786903 /nfs/dbraw/zinc/78/69/03/605786903.db2.gz YSJKTRCEMIKGSX-UHFFFAOYSA-N -1 0 285.303 2.001 20 50 CEGDRM Cc1ccccc1NNC(=O)[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000832979610 601149035 /nfs/dbraw/zinc/14/90/35/601149035.db2.gz SBQIJRPFRCPXGP-RYUDHWBXSA-N -1 0 276.336 2.329 20 50 CEGDRM CC(=NNC(=O)[O-])[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000825798733 601149436 /nfs/dbraw/zinc/14/94/36/601149436.db2.gz VPPYBJYPMVRGPH-SNVBAGLBSA-N -1 0 285.344 2.420 20 50 CEGDRM O=C([O-])[C@H]1CCC[C@H](C(=O)NNc2cccc(F)c2F)C1 ZINC000833184550 601211981 /nfs/dbraw/zinc/21/19/81/601211981.db2.gz SDGXOGIPBFXKPZ-IUCAKERBSA-N -1 0 298.289 2.299 20 50 CEGDRM C[C@@H]1CN(/C(=C/C#N)c2ccccc2)C[C@@H]1C(=O)[O-] ZINC000828309297 601526888 /nfs/dbraw/zinc/52/68/88/601526888.db2.gz BLQQHXGHBIUBRU-NWRRNXEVSA-N -1 0 256.305 2.204 20 50 CEGDRM C[C@@H]1CN(/C(=C/C#N)c2ccccc2)C[C@H]1C(=O)[O-] ZINC000828309303 601526891 /nfs/dbraw/zinc/52/68/91/601526891.db2.gz BLQQHXGHBIUBRU-VMKXVMSDSA-N -1 0 256.305 2.204 20 50 CEGDRM C[C@]1(C(=O)[O-])CCN(/C(=C\C#N)c2ccccc2)C1 ZINC000827976630 601917493 /nfs/dbraw/zinc/91/74/93/601917493.db2.gz UYFQFIRXFKOZCG-QLBUUCPGSA-N -1 0 256.305 2.348 20 50 CEGDRM Cc1coc(-c2cc(NC(=O)NNC(=O)[O-])ccc2C)n1 ZINC000832987443 602114348 /nfs/dbraw/zinc/11/43/48/602114348.db2.gz GHYHCMBYGMYKAU-UHFFFAOYSA-N -1 0 290.279 2.263 20 50 CEGDRM O=C([O-])N(CC(=O)NNc1cccc(Cl)c1)CC1CC1 ZINC000831464748 603286456 /nfs/dbraw/zinc/28/64/56/603286456.db2.gz XHWMTAJALHPPQW-UHFFFAOYSA-N -1 0 297.742 2.173 20 50 CEGDRM CCOC(=O)/C(C#N)=C/c1cccc2c1N(C(=O)[O-])CC2 ZINC000827285391 603808491 /nfs/dbraw/zinc/80/84/91/603808491.db2.gz XSTMZXMZFBMVSW-XYOKQWHBSA-N -1 0 286.287 2.197 20 50 CEGDRM COc1ccccc1[C@H](CC(C)C)NC(=O)NNC(=O)[O-] ZINC000829591298 604045446 /nfs/dbraw/zinc/04/54/46/604045446.db2.gz CMNRBYQNALWBMU-NSHDSACASA-N -1 0 295.339 2.264 20 50 CEGDRM O=C([O-])NC1(CC(=O)NNc2cccc(Cl)c2)CCC1 ZINC000832206681 604081722 /nfs/dbraw/zinc/08/17/22/604081722.db2.gz KQIQHNHIJSSTCS-UHFFFAOYSA-N -1 0 297.742 2.364 20 50 CEGDRM CC(C)[C@H](C(=O)NNC(=O)[O-])c1cccc(Cl)c1 ZINC000824057005 604245111 /nfs/dbraw/zinc/24/51/11/604245111.db2.gz NMIWMDZQJFBOCU-JTQLQIEISA-N -1 0 270.716 2.378 20 50 CEGDRM CCC[C@](C)(NC(=O)[O-])C(=O)NNc1cc(C)ccc1F ZINC000826719892 604413178 /nfs/dbraw/zinc/41/31/78/604413178.db2.gz CCGPVPVFILBKHM-AWEZNQCLSA-N -1 0 297.330 2.404 20 50 CEGDRM CC[C@@H](C)OCC(=O)Oc1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000833640912 605142309 /nfs/dbraw/zinc/14/23/09/605142309.db2.gz JGMBWBIFCMGYOW-MRVPVSSYSA-N -1 0 297.263 2.014 20 50 CEGDRM O=C([O-])NNC(=O)c1ccc2c(c1)-c1ccccc1C2 ZINC000832748092 605188958 /nfs/dbraw/zinc/18/89/58/605188958.db2.gz FIFNCVGTPGQIDR-UHFFFAOYSA-N -1 0 268.272 2.170 20 50 CEGDRM N#CC1=CCN(C(=O)Cc2ccc(NC(=O)[O-])cc2)CC1 ZINC000833963330 605399135 /nfs/dbraw/zinc/39/91/35/605399135.db2.gz LEGVDQGDBQXAOL-UHFFFAOYSA-N -1 0 285.303 2.001 20 50 CEGDRM COC(=O)NN=C(C)C[C@H]1CCCCCN1C(=O)[O-] ZINC000828715405 605476935 /nfs/dbraw/zinc/47/69/35/605476935.db2.gz YVZPNGMWKBEUPU-SNVBAGLBSA-N -1 0 271.317 2.031 20 50 CEGDRM O=C([O-])NNC(=O)NCC1(Cc2ccccc2)CCCC1 ZINC000834250065 605687749 /nfs/dbraw/zinc/68/77/49/605687749.db2.gz BNKRODWIINXBJU-UHFFFAOYSA-N -1 0 291.351 2.271 20 50 CEGDRM CCc1ncc(C(=O)NNc2cccc(C(=O)[O-])c2)s1 ZINC000833677864 605731035 /nfs/dbraw/zinc/73/10/35/605731035.db2.gz YJUDFQKNDXERIX-UHFFFAOYSA-N -1 0 291.332 2.161 20 50 CEGDRM O=C([O-])N[C@H]1CC(=NNC(=O)c2ccoc2)c2ccccc21 ZINC000834156789 605743523 /nfs/dbraw/zinc/74/35/23/605743523.db2.gz CKSMUNWMRSRFSL-LBPRGKRZSA-N -1 0 299.286 2.126 20 50 CEGDRM O=C([O-])NCCC(=O)NN=Cc1cc2ccccc2s1 ZINC000834227759 605747981 /nfs/dbraw/zinc/74/79/81/605747981.db2.gz LNMYQUNQIZLPFT-UHFFFAOYSA-N -1 0 291.332 2.009 20 50 CEGDRM CC(C)CCOc1ccc(NC(=O)NNC(=O)[O-])cc1 ZINC000826860910 600846580 /nfs/dbraw/zinc/84/65/80/600846580.db2.gz JOWFLTATDALILQ-UHFFFAOYSA-N -1 0 281.312 2.416 20 50 CEGDRM O=C([O-])c1cc(OC(=O)[C@H]2C[C@@H]2C2CC2)ccc1[N+](=O)[O-] ZINC000833300384 601268285 /nfs/dbraw/zinc/26/82/85/601268285.db2.gz DADQQZWILCTCDL-ZJUUUORDSA-N -1 0 291.259 2.245 20 50 CEGDRM N#C/C(=C/c1c[nH]c(C(=O)[O-])c1)c1nnc2n1CCCCC2 ZINC000833064650 601789484 /nfs/dbraw/zinc/78/94/84/601789484.db2.gz TYPVPOZUBIDMOP-WDZFZDKYSA-N -1 0 297.318 2.095 20 50 CEGDRM C[C@@H](C(=O)NNC(=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000823705243 603934106 /nfs/dbraw/zinc/93/41/06/603934106.db2.gz VQFATWORVACOMF-RXMQYKEDSA-N -1 0 277.107 2.396 20 50 CEGDRM Cc1cc(C)c(NNC(=O)C[C@@H](C)NC(=O)[O-])c(C)c1 ZINC000829990528 603998593 /nfs/dbraw/zinc/99/85/93/603998593.db2.gz AHQMLYVCLHSFLX-LLVKDONJSA-N -1 0 279.340 2.101 20 50 CEGDRM C[C@H]1CN(/C(=C\C#N)c2ccc(F)cc2)CCN1C(=O)[O-] ZINC000825954715 604216968 /nfs/dbraw/zinc/21/69/68/604216968.db2.gz AARPONARZGKSRY-RZBIUYHXSA-N -1 0 289.310 2.374 20 50 CEGDRM CC(=NN(C)C(=O)[O-])c1cnn(Cc2ccccc2)c1 ZINC000823527274 604419341 /nfs/dbraw/zinc/41/93/41/604419341.db2.gz JABPSPBIBPGZED-UHFFFAOYSA-N -1 0 272.308 2.265 20 50 CEGDRM CC(C)C[C@H](NC(=O)[O-])C(=O)NNc1cccc(Cl)c1 ZINC000824299258 605607447 /nfs/dbraw/zinc/60/74/47/605607447.db2.gz AMFLZDZBRNXYDY-NSHDSACASA-N -1 0 299.758 2.465 20 50 CEGDRM O=C([O-])N[C@@H](C(=O)NNc1ccccc1)c1ccccc1 ZINC000834250929 605714710 /nfs/dbraw/zinc/71/47/10/605714710.db2.gz KBCVYGPPROYOLV-CYBMUJFWSA-N -1 0 285.303 2.139 20 50 CEGDRM CCc1noc(C)c1C(=O)NNc1cccc(C(=O)[O-])c1 ZINC000833678291 605771557 /nfs/dbraw/zinc/77/15/57/605771557.db2.gz CYMKIOLRAJNHDP-UHFFFAOYSA-N -1 0 289.291 2.001 20 50 CEGDRM CC(C)(C)/C=C\C(=O)NNc1cccc(C(=O)[O-])c1 ZINC000833422487 605773221 /nfs/dbraw/zinc/77/32/21/605773221.db2.gz IUAMNISARYFJAM-FPLPWBNLSA-N -1 0 262.309 2.430 20 50 CEGDRM O=C([O-])Nc1cccc(CC(=O)NNc2ccccc2)c1 ZINC000834266552 605833922 /nfs/dbraw/zinc/83/39/22/605833922.db2.gz FUPGZHBUJYLCOV-UHFFFAOYSA-N -1 0 285.303 2.462 20 50 CEGDRM O=C([O-])Nc1cccc(C(=O)NNc2ccnc(F)c2)c1 ZINC000834263948 605875962 /nfs/dbraw/zinc/87/59/62/605875962.db2.gz GHXUPRPONCTJLQ-UHFFFAOYSA-N -1 0 290.254 2.068 20 50 CEGDRM O=C([O-])NCCCCC(=O)NNc1cccc(Cl)c1 ZINC000834234030 605917229 /nfs/dbraw/zinc/91/72/29/605917229.db2.gz JDYWCPOVRROSSD-UHFFFAOYSA-N -1 0 285.731 2.221 20 50 CEGDRM O=C([O-])NN=Cc1ccc(-c2ccncc2)cc1F ZINC000834250485 605954677 /nfs/dbraw/zinc/95/46/77/605954677.db2.gz JLHLOCMJPVUUQB-UHFFFAOYSA-N -1 0 259.240 2.489 20 50 CEGDRM O=C([O-])[C@@H]1CCC[C@@H](C(=O)NNc2ccc(Cl)nc2)C1 ZINC000833183510 601212722 /nfs/dbraw/zinc/21/27/22/601212722.db2.gz GBMZPTCCYDTTOK-RKDXNWHRSA-N -1 0 297.742 2.069 20 50 CEGDRM Cc1cc(OC(=O)[C@H](C)CN(C)C(=O)[O-])ccc1[N+](=O)[O-] ZINC000830128985 604254018 /nfs/dbraw/zinc/25/40/18/604254018.db2.gz LIMDFHVEGGDWMV-SECBINFHSA-N -1 0 296.279 2.055 20 50 CEGDRM O=C([O-])c1cc(OC(=O)Cc2ccco2)ccc1[N+](=O)[O-] ZINC000833118099 604390370 /nfs/dbraw/zinc/39/03/70/604390370.db2.gz IMPQAUUMNZOLBE-UHFFFAOYSA-N -1 0 291.215 2.034 20 50 CEGDRM O=C([O-])NNC(=O)NCCc1ccc(-c2ccccc2)cc1 ZINC000832748073 605187044 /nfs/dbraw/zinc/18/70/44/605187044.db2.gz DJHSGKDUAWUVKM-UHFFFAOYSA-N -1 0 299.330 2.378 20 50 CEGDRM O=C([O-])Nc1ccc(NC(=O)NNc2ccccn2)cc1 ZINC000834261173 605605272 /nfs/dbraw/zinc/60/52/72/605605272.db2.gz BXQXSTUVXIJQLU-UHFFFAOYSA-N -1 0 287.279 2.320 20 50 CEGDRM O=C([O-])NNC(=O)c1cc2ccccc2cc1OC(F)F ZINC000834250118 605625672 /nfs/dbraw/zinc/62/56/72/605625672.db2.gz 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279.340 2.446 20 50 CEGDRM O=C([O-])NCCCC(=O)NN=CC1CCCCCC1 ZINC000834228928 605800265 /nfs/dbraw/zinc/80/02/65/605800265.db2.gz UEVHXXWFALVZKN-UHFFFAOYSA-N -1 0 269.345 2.107 20 50 CEGDRM Cc1cc(Br)c(O)c(C=NNC(=O)[O-])c1 ZINC000833897337 605886316 /nfs/dbraw/zinc/88/63/16/605886316.db2.gz IMQKWFXJMNSZQC-UHFFFAOYSA-N -1 0 273.086 2.065 20 50 CEGDRM O=C([O-])N[C@H]1CCCCCC1=NNC(=O)C1CCCC1 ZINC000834180237 606078746 /nfs/dbraw/zinc/07/87/46/606078746.db2.gz BDLKJJIDFDKMRB-NSHDSACASA-N -1 0 281.356 2.249 20 50 CEGDRM N#C/C=C(\c1ccc(F)cc1)N1CCC[C@H](C(=O)[O-])C1 ZINC000833063117 601145677 /nfs/dbraw/zinc/14/56/77/601145677.db2.gz SIHQXWPFBOBMKK-FUEWVNAISA-N -1 0 274.295 2.487 20 50 CEGDRM O=C([O-])[C@@H]1CCC[C@@H](C(=O)NNc2cccnc2Cl)C1 ZINC000833184016 601589646 /nfs/dbraw/zinc/58/96/46/601589646.db2.gz MBCKXUCNJLSCHF-RKDXNWHRSA-N -1 0 297.742 2.069 20 50 CEGDRM Cc1cc[nH]c(=NNC(=O)CCc2ccc(C(=O)[O-])cc2)c1 ZINC000832984522 601799630 /nfs/dbraw/zinc/79/96/30/601799630.db2.gz 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O=C([O-])NNC(=O)N[C@@H]1CCCOc2cc(Cl)ccc21 ZINC000834250615 606007162 /nfs/dbraw/zinc/00/71/62/606007162.db2.gz LAFWVZQZROECEB-SECBINFHSA-N -1 0 299.714 2.036 20 50 CEGDRM O=C([O-])NN=Cc1ccc(F)c(C(F)(F)F)c1 ZINC000834251573 606046532 /nfs/dbraw/zinc/04/65/32/606046532.db2.gz XWHPNZQIVULIOL-UHFFFAOYSA-N -1 0 250.151 2.446 20 50 CEGDRM O=C([O-])c1cc(OC(=O)/C=C/C2CC2)ccc1[N+](=O)[O-] ZINC000833092678 600974046 /nfs/dbraw/zinc/97/40/46/600974046.db2.gz JSHMAHGSGFTVJC-ZZXKWVIFSA-N -1 0 277.232 2.165 20 50 CEGDRM N#C/C=C(/c1ccc(F)cc1)N1CCC[C@@H](C(=O)[O-])C1 ZINC000833063114 601144823 /nfs/dbraw/zinc/14/48/23/601144823.db2.gz SIHQXWPFBOBMKK-AISSWFOISA-N -1 0 274.295 2.487 20 50 CEGDRM Cc1ccccc1NNC(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000832979612 601149868 /nfs/dbraw/zinc/14/98/68/601149868.db2.gz SBQIJRPFRCPXGP-VXGBXAGGSA-N -1 0 276.336 2.329 20 50 CEGDRM C[C@H](CN(C)/C(=C/C#N)c1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000827432482 601419502 /nfs/dbraw/zinc/41/95/02/601419502.db2.gz 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605040082 /nfs/dbraw/zinc/04/00/82/605040082.db2.gz GOVQCZNVYMADEG-SNVBAGLBSA-N -1 0 279.340 2.020 20 50 CEGDRM C[C@H]1C[C@H]1C(=O)NNc1ccc(C(=O)[O-])c(Cl)c1 ZINC000833597821 605247876 /nfs/dbraw/zinc/24/78/76/605247876.db2.gz NRNNXPSPVURVTN-IMTBSYHQSA-N -1 0 268.700 2.137 20 50 CEGDRM O=C([O-])NNC(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000834251730 605647666 /nfs/dbraw/zinc/64/76/66/605647666.db2.gz RAONNVZQJSYXQJ-UHFFFAOYSA-N -1 0 282.605 2.271 20 50 CEGDRM O=C([O-])NNC(=O)Nc1ccc(OC2CCC2)c(F)c1 ZINC000833280624 605676596 /nfs/dbraw/zinc/67/65/96/605676596.db2.gz NGUGDOODIRXPQG-UHFFFAOYSA-N -1 0 283.259 2.061 20 50 CEGDRM O=C([O-])NNC(=O)Nc1cccc(C2SCCS2)c1 ZINC000834250657 605676967 /nfs/dbraw/zinc/67/69/67/605676967.db2.gz LZFPVAMGKUEVOJ-UHFFFAOYSA-N -1 0 299.377 2.469 20 50 CEGDRM CC(C)(C)CCNC(=O)NNc1cccc(C(=O)[O-])c1 ZINC000833429751 605740851 /nfs/dbraw/zinc/74/08/51/605740851.db2.gz WDZXPQWSRNMYKY-UHFFFAOYSA-N -1 0 279.340 2.447 20 50 CEGDRM CC(C)C[C@@H](C)NC(=O)NNc1cccc(C(=O)[O-])c1 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/nfs/dbraw/zinc/46/72/02/605467202.db2.gz VNGNOAWDWQVJNV-UHFFFAOYSA-N -1 0 298.730 2.413 20 50 CEGDRM N#CC1=CCN(C(=O)C[C@H](NC(=O)[O-])c2ccccc2)CC1 ZINC000833963894 605786866 /nfs/dbraw/zinc/78/68/66/605786866.db2.gz VVUIXCCPMCCDNS-AWEZNQCLSA-N -1 0 299.330 2.068 20 50 CEGDRM O=C([O-])NNC(=O)NC1CCC(c2ccc(F)cc2)CC1 ZINC000834250260 605919642 /nfs/dbraw/zinc/91/96/42/605919642.db2.gz FGLCHGSDNSRLJP-UHFFFAOYSA-N -1 0 295.314 2.334 20 50 CEGDRM O=C([O-])NNC(=O)c1cc(-c2ccccn2)ccc1Cl ZINC000834250404 606019886 /nfs/dbraw/zinc/01/98/86/606019886.db2.gz FILMFIXDHWQENQ-UHFFFAOYSA-N -1 0 291.694 2.314 20 50 CEGDRM Cc1ccccc1C(=O)NN[C@H](C(=O)[O-])c1ccccc1 ZINC000832977191 601457865 /nfs/dbraw/zinc/45/78/65/601457865.db2.gz PFMOJRJZHXEROA-AWEZNQCLSA-N -1 0 284.315 2.055 20 50 CEGDRM O=C([O-])[C@@H]1CCC[C@H](C(=O)NNc2cccnc2Cl)C1 ZINC000833184014 601589653 /nfs/dbraw/zinc/58/96/53/601589653.db2.gz MBCKXUCNJLSCHF-DTWKUNHWSA-N -1 0 297.742 2.069 20 50 CEGDRM C/C(=C/C(=O)NNC(=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000823527221 603216306 /nfs/dbraw/zinc/21/63/06/603216306.db2.gz IOJTXROQSFQPRY-ALCCZGGFSA-N -1 0 288.225 2.408 20 50 CEGDRM Cc1ccccc1C(=O)NN=Cc1ccc(NC(=O)[O-])nc1 ZINC000830555239 603484987 /nfs/dbraw/zinc/48/49/87/603484987.db2.gz SBXRELDQBKHZIT-UHFFFAOYSA-N -1 0 298.302 2.244 20 50 CEGDRM CC(C)(C)CC(=O)NN=Cc1ccc(NC(=O)[O-])nc1 ZINC000823760142 603486121 /nfs/dbraw/zinc/48/61/21/603486121.db2.gz OWRMSFFFWOCPJV-UHFFFAOYSA-N -1 0 278.312 2.058 20 50 CEGDRM CC(C)CC1(CNC(=O)NNC(=O)[O-])CCCC1 ZINC000824224993 603526806 /nfs/dbraw/zinc/52/68/06/603526806.db2.gz PCMCMXKMRSZPIR-UHFFFAOYSA-N -1 0 257.334 2.075 20 50 CEGDRM C[C@H](NC(=O)NNC(=O)[O-])c1c(F)cccc1Cl ZINC000825165995 603862454 /nfs/dbraw/zinc/86/24/54/603862454.db2.gz MBARDCZTDGHADF-YFKPBYRVSA-N -1 0 275.667 2.022 20 50 CEGDRM Cc1ccc2nc(C3CC3)cc(C(=O)NNC(=O)[O-])c2c1 ZINC000830453753 604059321 /nfs/dbraw/zinc/05/93/21/604059321.db2.gz PQBDRJVPKSOZLI-UHFFFAOYSA-N -1 0 285.303 2.333 20 50 CEGDRM CCC[C@@H](CCc1ccccc1)NC(=O)NNC(=O)[O-] ZINC000826743622 604158951 /nfs/dbraw/zinc/15/89/51/604158951.db2.gz KVPJEJWQOHYJIJ-LBPRGKRZSA-N -1 0 279.340 2.270 20 50 CEGDRM CC[C@H](C)C(=O)NN=C(C)c1ccc(C(=O)[O-])cc1 ZINC000828700950 604639623 /nfs/dbraw/zinc/63/96/23/604639623.db2.gz VEGJEIPKNSIXPF-VIFPVBQESA-N -1 0 262.309 2.271 20 50 CEGDRM CN(CC(=O)NNc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000833692873 604935449 /nfs/dbraw/zinc/93/54/49/604935449.db2.gz ZULKTTAPBOANKR-UHFFFAOYSA-N -1 0 292.122 2.046 20 50 CEGDRM CC(C[C@H](C)NC(=O)[O-])=NNC(=O)CCc1ccccc1 ZINC000833802932 605625766 /nfs/dbraw/zinc/62/57/66/605625766.db2.gz XFATWTUSRMOKSH-NSHDSACASA-N -1 0 291.351 2.158 20 50 CEGDRM O=C([O-])NNC(=O)c1ccc(Cl)c(Br)c1 ZINC000834250553 605961166 /nfs/dbraw/zinc/96/11/66/605961166.db2.gz ILFDPVLZDHQNJB-UHFFFAOYSA-N -1 0 293.504 2.015 20 50 CEGDRM Cc1ccccc1NNC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000832979607 601148962 /nfs/dbraw/zinc/14/89/62/601148962.db2.gz SBQIJRPFRCPXGP-NEPJUHHUSA-N -1 0 276.336 2.329 20 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BHGCFLXBKKOIPI-SNVBAGLBSA-N -1 0 291.351 2.439 20 50 CEGDRM CC(C)c1cc(C(=O)NNC(=O)[O-])c2ccccc2n1 ZINC000824459316 605188549 /nfs/dbraw/zinc/18/85/49/605188549.db2.gz MEAPBAOOKFMZGZ-UHFFFAOYSA-N -1 0 273.292 2.271 20 50 CEGDRM CC(C)(C)OCC(=O)Oc1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000833446109 605294273 /nfs/dbraw/zinc/29/42/73/605294273.db2.gz WDQQSOVPHXWPFK-UHFFFAOYSA-N -1 0 297.263 2.014 20 50 CEGDRM CC(C)(C)C1CCC(C=NNC(=O)NCC(=O)[O-])CC1 ZINC000833423431 605329629 /nfs/dbraw/zinc/32/96/29/605329629.db2.gz CZEQFXKOCDDLGK-UHFFFAOYSA-N -1 0 283.372 2.209 20 50 CEGDRM O=C([O-])NCC(=O)NN=C1CCC(c2ccccc2)CC1 ZINC000834199718 605389322 /nfs/dbraw/zinc/38/93/22/605389322.db2.gz KETNJGPOTMAGNK-UHFFFAOYSA-N -1 0 289.335 2.084 20 50 CEGDRM O=C([O-])NN=Cc1ccc(F)cc1C(F)(F)F ZINC000832744396 605460647 /nfs/dbraw/zinc/46/06/47/605460647.db2.gz KOMJAOLVTIYIKC-UHFFFAOYSA-N -1 0 250.151 2.446 20 50 CEGDRM Cc1c(NC(=O)NNc2ccccn2)cccc1C(=O)[O-] ZINC000833742646 605482875 /nfs/dbraw/zinc/48/28/75/605482875.db2.gz WBNZHLSZNDRGHJ-UHFFFAOYSA-N -1 0 286.291 2.237 20 50 CEGDRM CC(C[C@@H](C)NC(=O)[O-])=NNC(=O)CC1CCCC1 ZINC000833801871 605624929 /nfs/dbraw/zinc/62/49/29/605624929.db2.gz MZSHWGRTXLBHQX-SECBINFHSA-N -1 0 269.345 2.105 20 50 CEGDRM CC(C)(CC(=O)[O-])CC(=O)NNc1ccccc1 ZINC000833455499 605679038 /nfs/dbraw/zinc/67/90/38/605679038.db2.gz GSKFMGIKHBPJGS-UHFFFAOYSA-N -1 0 250.298 2.021 20 50 CEGDRM O=C([O-])N[C@@H]1CCC[C@@H]1C(=O)NNc1ccccc1Cl ZINC000834171573 605725085 /nfs/dbraw/zinc/72/50/85/605725085.db2.gz FAAWWLWKNRHXPJ-WCBMZHEXSA-N -1 0 297.742 2.219 20 50 CEGDRM C=C(C)[C@H](CC(=O)NNc1cccc(C(=O)[O-])c1)OCC ZINC000833367764 605729095 /nfs/dbraw/zinc/72/90/95/605729095.db2.gz UBYZACKAFDSGSK-ZDUSSCGKSA-N -1 0 292.335 2.199 20 50 CEGDRM CC(=O)CCC(C)(C)C(=O)NNc1cccc(C(=O)[O-])c1 ZINC000833388638 605730201 /nfs/dbraw/zinc/73/02/01/605730201.db2.gz ZNMKVAKZWRDTMG-UHFFFAOYSA-N -1 0 292.335 2.223 20 50 CEGDRM O=C([O-])NCCC(=O)NN=Cc1csc2ccccc12 ZINC000834227032 605749406 /nfs/dbraw/zinc/74/94/06/605749406.db2.gz IJZBKYXWISQSQL-UHFFFAOYSA-N -1 0 291.332 2.009 20 50 CEGDRM O=C([O-])N[C@H]1CC[C@H](C(=O)NNc2ccc(Cl)cc2)C1 ZINC000834169756 605764061 /nfs/dbraw/zinc/76/40/61/605764061.db2.gz LQMGAZWCWOLQSS-KWQFWETISA-N -1 0 297.742 2.219 20 50 CEGDRM O=C([O-])NCCCCC(=O)NNc1ccccc1Cl ZINC000834234344 605926205 /nfs/dbraw/zinc/92/62/05/605926205.db2.gz OZTPBXKSWGCVEX-UHFFFAOYSA-N -1 0 285.731 2.221 20 50 CEGDRM C[C@@H](CN(C)/C(=C/C#N)c1ccc(F)cc1)C(=O)[O-] ZINC000827432159 601144463 /nfs/dbraw/zinc/14/44/63/601144463.db2.gz GTYGTJGZITVQDM-JLATVTFTSA-N -1 0 262.284 2.343 20 50 CEGDRM N#C/C=C(/c1ccccc1)N1CCC[C@@H](C(=O)[O-])C1 ZINC000833061670 601144871 /nfs/dbraw/zinc/14/48/71/601144871.db2.gz FEUOPZSQSZTQOL-HRYODUOUSA-N -1 0 256.305 2.348 20 50 CEGDRM N#C/C(=C/c1ccc(C(=O)[O-])[nH]1)C(=O)Nc1ccccc1F ZINC000833062809 601329900 /nfs/dbraw/zinc/32/99/00/601329900.db2.gz FDMLLXXJEIOSJL-CLFYSBASSA-N -1 0 299.261 2.398 20 50 CEGDRM C[C@H](CN(C)/C(=C/C#N)c1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000827432115 601419621 /nfs/dbraw/zinc/41/96/21/601419621.db2.gz DKMIAMJRBJWAIK-SRMXYGTFSA-N -1 0 289.291 2.112 20 50 CEGDRM CCc1ccc(CC)c(NC(=O)NNC(=O)[O-])c1 ZINC000830245116 601731126 /nfs/dbraw/zinc/73/11/26/601731126.db2.gz QSMMCAVLTUSDQX-UHFFFAOYSA-N -1 0 251.286 2.116 20 50 CEGDRM CN(N=Cc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)[O-] ZINC000828434480 603486932 /nfs/dbraw/zinc/48/69/32/603486932.db2.gz CTGNKBXVYLZAIQ-UHFFFAOYSA-N -1 0 294.311 2.372 20 50 CEGDRM CCCC[C@@H](CNC(=O)[O-])NC(=O)NNc1ccccc1 ZINC000826793440 603903952 /nfs/dbraw/zinc/90/39/52/603903952.db2.gz DHULHSUUZXHXQP-LBPRGKRZSA-N -1 0 294.355 2.139 20 50 CEGDRM CC(=NNC(=O)C(C)(C)C)[C@@H]1CCCCN1C(=O)[O-] ZINC000823527749 604087137 /nfs/dbraw/zinc/08/71/37/604087137.db2.gz NFNKKUJEKFPWJO-JTQLQIEISA-N -1 0 269.345 2.057 20 50 CEGDRM C[C@H]1CN(/C(=C/C#N)c2ccc(F)cc2)CCN1C(=O)[O-] ZINC000825954714 604216964 /nfs/dbraw/zinc/21/69/64/604216964.db2.gz AARPONARZGKSRY-REPOHMLUSA-N -1 0 289.310 2.374 20 50 CEGDRM Cn1c(C=NNC(=O)[O-])nc2cc(C(F)(F)F)ccc21 ZINC000830974292 604417898 /nfs/dbraw/zinc/41/78/98/604417898.db2.gz JGZIZJUFGXHVHU-UHFFFAOYSA-N -1 0 286.213 2.194 20 50 CEGDRM C#CCCCCCC(=O)NNc1ccccc1C(=O)[O-] ZINC000833361949 605720166 /nfs/dbraw/zinc/72/01/66/605720166.db2.gz SVEFCUMLFVTLNY-UHFFFAOYSA-N -1 0 274.320 2.412 20 50 CEGDRM C[C@H]1CC(C(=O)NN=c2ccc(C(=O)[O-])c[nH]2)C[C@H](C)C1 ZINC000833595089 605720558 /nfs/dbraw/zinc/72/05/58/605720558.db2.gz SLQPCLCLHKKJFT-NXEZZACHSA-N -1 0 291.351 2.295 20 50 CEGDRM C=C(C)[C@@H](CC(=O)NNc1cccc(C(=O)[O-])c1)OCC ZINC000833367763 605729408 /nfs/dbraw/zinc/72/94/08/605729408.db2.gz UBYZACKAFDSGSK-CYBMUJFWSA-N -1 0 292.335 2.199 20 50 CEGDRM CC(C)[C@H](C)C(=O)NNc1cccc(C(=O)[O-])c1 ZINC000833469615 605732338 /nfs/dbraw/zinc/73/23/38/605732338.db2.gz YXRRODFRZSOLSI-VIFPVBQESA-N -1 0 250.298 2.120 20 50 CEGDRM C/C(=C/C(=O)NNc1cccc(C(=O)[O-])c1)C1CC1 ZINC000833381600 605736072 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