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([O-])c1cc(O)c(C(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000149098589 344414494 /nfs/dbraw/zinc/41/44/94/344414494.db2.gz BQAIQKHTGBNPFQ-UHFFFAOYSA-N -1 2 287.227 2.230 10 0 CEAELM CCCOc1ccc([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774269 179326690 /nfs/dbraw/zinc/32/66/90/179326690.db2.gz PFXWSIKAOXVKSZ-NSHDSACASA-N -1 2 295.335 2.008 10 0 CEAELM CC1=NN(Cc2ccc(F)cc2)C(=O)[C@H]1CCC(=O)[O-] ZINC000071193308 176075454 /nfs/dbraw/zinc/07/54/54/176075454.db2.gz JJODEEPCZPUXBM-LBPRGKRZSA-N -1 2 278.283 2.025 10 0 CEAELM CC(C)c1ccc([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774273 179326841 /nfs/dbraw/zinc/32/68/41/179326841.db2.gz BLANFDXYGXWDFC-NSHDSACASA-N -1 2 279.336 2.342 10 0 CEAELM Cc1cc(C(O)=CC(=O)CCC(=O)[O-])ccc1F ZINC000105455212 186057749 /nfs/dbraw/zinc/05/77/49/186057749.db2.gz JWFXDWWSLCLCBB-UHFFFAOYSA-N -1 2 252.241 2.141 10 0 CEAELM C#CCC(CCCc1ccccc1)(C(=O)[O-])C(=O)O ZINC000142482934 344403685 /nfs/dbraw/zinc/40/36/85/344403685.db2.gz YUNGYOMHTBHWRC-UHFFFAOYSA-N -1 2 260.289 2.188 10 0 CEAELM C[N@H+]1CCCC[C@H]1Cn1c(=O)c2ccccc2[nH]c1=S ZINC000105948098 186093968 /nfs/dbraw/zinc/09/39/68/186093968.db2.gz OCVTUDODYKOKIP-NSHDSACASA-N -1 2 289.404 2.170 10 0 CEAELM O=c1[nH]c(SCc2cccc(Cl)c2)ncc1[O-] ZINC000206333906 395473949 /nfs/dbraw/zinc/47/39/49/395473949.db2.gz GAVKNMXHSHRDIS-UHFFFAOYSA-N -1 2 268.725 2.421 10 0 CEAELM C[C@@H]([NH+](CC(=O)[O-])CC(=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000086773913 179326927 /nfs/dbraw/zinc/32/69/27/179326927.db2.gz UVWZGPULOZDFLH-GYPVXTSCSA-N -1 2 295.379 2.063 10 0 CEAELM COC(=O)c1c[nH]c(SCc2[nH+]ccn2C(C)C)n1 ZINC000187583647 369183087 /nfs/dbraw/zinc/18/30/87/369183087.db2.gz ZNQKYWXGUXJZMD-UHFFFAOYSA-N -1 2 280.353 2.266 10 0 CEAELM CCCOc1ccc([C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774268 179327044 /nfs/dbraw/zinc/32/70/44/179327044.db2.gz PFXWSIKAOXVKSZ-LLVKDONJSA-N -1 2 295.335 2.008 10 0 CEAELM Cc1ncsc1C[N@H+](C)[C@@H](C)c1nc(C)cc(=O)[nH]1 ZINC000192583469 369830648 /nfs/dbraw/zinc/83/06/48/369830648.db2.gz RCVRYENHZUNBJX-JTQLQIEISA-N -1 2 278.381 2.449 10 0 CEAELM CC(C)C[C@H](c1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086774063 179326746 /nfs/dbraw/zinc/32/67/46/179326746.db2.gz YPMXWZFEDOCSEW-CYBMUJFWSA-N -1 2 279.336 2.245 10 0 CEAELM CC(C)Oc1ccc([C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774068 179326762 /nfs/dbraw/zinc/32/67/62/179326762.db2.gz PDIRBFIGCFHQKI-LLVKDONJSA-N -1 2 295.335 2.006 10 0 CEAELM CC1(C)C(c2nc(SCC(=O)[O-])n[nH]2)C1(C)C ZINC000091492481 180170820 /nfs/dbraw/zinc/17/08/20/180170820.db2.gz AUZZJEFQXHBFKE-UHFFFAOYSA-N -1 2 255.343 2.131 10 0 CEAELM CC1=NN(Cc2ccc(F)cc2)C(=O)[C@@H]1CCC(=O)[O-] ZINC000109362349 186250937 /nfs/dbraw/zinc/25/09/37/186250937.db2.gz JJODEEPCZPUXBM-GFCCVEGCSA-N -1 2 278.283 2.025 10 0 CEAELM CCCC[C@H](NC(=O)c1cc(F)c(O)c(F)c1)C(=O)[O-] ZINC000263421634 131292791 /nfs/dbraw/zinc/29/27/91/131292791.db2.gz LGEFPLCEPCHRKQ-JTQLQIEISA-N -1 2 287.262 2.044 10 0 CEAELM O=C([O-])CCc1nnc(SC2CCCCC2)[nH]c1=O ZINC000040177438 174202561 /nfs/dbraw/zinc/20/25/61/174202561.db2.gz DPOQFSIDXZJFSQ-UHFFFAOYSA-N -1 2 283.353 2.019 10 0 CEAELM O=C([O-])c1cc(CNC(=O)C(F)(F)F)ccc1Cl ZINC000116825577 344287382 /nfs/dbraw/zinc/28/73/82/344287382.db2.gz POYDLGJJONTCFI-UHFFFAOYSA-N -1 2 281.617 2.217 10 0 CEAELM O=C([O-])C1(C(=O)O)CC2(CC3(CC(F)(F)C3)C2)C1 ZINC000606302044 347464639 /nfs/dbraw/zinc/46/46/39/347464639.db2.gz XAGAYDFXSMXAEB-UHFFFAOYSA-N -1 2 260.236 2.132 10 0 CEAELM Cc1cc(C)c([C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])c(C)c1 ZINC000086773958 179327101 /nfs/dbraw/zinc/32/71/01/179327101.db2.gz ISDNLKNFQATZDA-GFCCVEGCSA-N -1 2 279.336 2.144 10 0 CEAELM C[C@H](C[NH+]1CCCC1)n1c(=O)c2ccccc2[nH]c1=S ZINC000104921545 186031683 /nfs/dbraw/zinc/03/16/83/186031683.db2.gz FYBWMNBYQKZFGO-LLVKDONJSA-N -1 2 289.404 2.342 10 0 CEAELM CC[C@@H](c1ccc(Cl)cc1)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086773908 179326732 /nfs/dbraw/zinc/32/67/32/179326732.db2.gz VTOXNACKHKTKOH-NSHDSACASA-N -1 2 285.727 2.262 10 0 CEAELM CC(C)(C)[C@@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086773970 179326758 /nfs/dbraw/zinc/32/67/58/179326758.db2.gz SMGXQWZYUGFAAZ-MNOVXSKESA-N -1 2 271.357 2.063 10 0 CEAELM O=C([O-])CN(C(=O)c1ccccc1S)C1CCCC1 ZINC000026986413 361648515 /nfs/dbraw/zinc/64/85/15/361648515.db2.gz WAWCXHCYRRUMGN-UHFFFAOYSA-N -1 2 279.361 2.445 10 0 CEAELM O=C([O-])c1cn(-c2cccc(C(F)(F)F)c2)[nH]c1=O ZINC000032625262 171740444 /nfs/dbraw/zinc/74/04/44/171740444.db2.gz YBZAUTWRLOXUST-UHFFFAOYSA-N -1 2 272.182 2.295 10 0 CEAELM O=C([O-])[C@H]1C[C@H]1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000232388829 639916673 /nfs/dbraw/zinc/91/66/73/639916673.db2.gz KTCGSPIONUQKDG-RITPCOANSA-N -1 2 290.102 2.358 10 0 CEAELM COc1ccccc1[C@H]1CCC(C(=O)[O-])(C(=O)O)C1 ZINC000584613857 344965350 /nfs/dbraw/zinc/96/53/50/344965350.db2.gz LCZYFOWTJXEHHZ-VIFPVBQESA-N -1 2 264.277 2.118 10 0 CEAELM CC(C)(C)C1CCC([NH+](CC(=O)[O-])CC(=O)[O-])CC1 ZINC000086774123 179326606 /nfs/dbraw/zinc/32/66/06/179326606.db2.gz UKUBIYXSOBQEMZ-UHFFFAOYSA-N -1 2 271.357 2.063 10 0 CEAELM CC1=NN(CCCc2ccccc2)C(=O)[C@@H]1CCC(=O)[O-] ZINC000109351597 186250007 /nfs/dbraw/zinc/25/00/07/186250007.db2.gz JEGFVUNBTNVQCA-CQSZACIVSA-N -1 2 288.347 2.318 10 0 CEAELM O=C([O-])Cc1ccc(S(=O)(=O)Nc2ccccc2)s1 ZINC000021050424 171294780 /nfs/dbraw/zinc/29/47/80/171294780.db2.gz KJTHEDOUPWCERK-UHFFFAOYSA-N -1 2 297.357 2.176 10 0 CEAELM CC1=NN(CCCc2ccccc2)C(=O)[C@H]1CCC(=O)[O-] ZINC000071151276 176045073 /nfs/dbraw/zinc/04/50/73/176045073.db2.gz JEGFVUNBTNVQCA-AWEZNQCLSA-N -1 2 288.347 2.318 10 0 CEAELM COc1ccccc1[C@@H]1CCC(C(=O)[O-])(C(=O)O)C1 ZINC000584613854 344965337 /nfs/dbraw/zinc/96/53/37/344965337.db2.gz LCZYFOWTJXEHHZ-SECBINFHSA-N -1 2 264.277 2.118 10 0 CEAELM O=C([O-])c1[nH+]c(-c2ccc(C(=O)[O-])cc2)c2ccccn21 ZINC000536958082 330383655 /nfs/dbraw/zinc/38/36/55/330383655.db2.gz HZHVQDDSDOYDRW-UHFFFAOYSA-N -1 2 282.255 2.398 10 0 CEAELM C[N@@H+]1CCC[C@@H](Nc2cc(C(=O)[O-])[nH+]c3ccccc23)C1 ZINC000109587819 186264251 /nfs/dbraw/zinc/26/42/51/186264251.db2.gz GQVNRZLYTZZZQD-LLVKDONJSA-N -1 2 285.347 2.439 10 0 CEAELM O=C([O-])c1cc(Oc2ccccc2)cc(C(=O)[O-])[nH+]1 ZINC000584624134 344967967 /nfs/dbraw/zinc/96/79/67/344967967.db2.gz ACCLCCIIPNJEJK-UHFFFAOYSA-N -1 2 259.217 2.270 10 0 CEAELM CCC(C)(C)C1CCC([NH+](CC(=O)[O-])CC(=O)[O-])CC1 ZINC000086773918 179326600 /nfs/dbraw/zinc/32/66/00/179326600.db2.gz JGNFYFRAOWHWPW-UHFFFAOYSA-N -1 2 285.384 2.453 10 0 CEAELM O=C([O-])C[NH+](CC(=O)[O-])C1CCC(c2ccccc2)CC1 ZINC000086774124 179326681 /nfs/dbraw/zinc/32/66/81/179326681.db2.gz WVAOZMKQMZTGIB-UHFFFAOYSA-N -1 2 291.347 2.184 10 0 CEAELM O=C([O-])C(=O)C=C(O)c1cccc(COc2ccccc2)c1 ZINC000013531976 361431469 /nfs/dbraw/zinc/43/14/69/361431469.db2.gz RQGPHJUEJRVLGH-UHFFFAOYSA-N -1 2 298.294 2.492 10 0 CEAELM CC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCC(=O)[O-] ZINC000071187318 176061045 /nfs/dbraw/zinc/06/10/45/176061045.db2.gz BEMUEHUQFGWXHF-ZDUSSCGKSA-N -1 2 274.320 2.194 10 0 CEAELM O=C([O-])[C@@H]1CCCCN1c1ncnc2ccccc21 ZINC000037715728 136544815 /nfs/dbraw/zinc/54/48/15/136544815.db2.gz XSLLZNBPIKPRJC-LBPRGKRZSA-N -1 2 257.293 2.073 10 0 CEAELM O=C1C=C([O-])c2c(O)c(Cl)c(Cl)c(O)c2C1=O ZINC000111100691 344270413 /nfs/dbraw/zinc/27/04/13/344270413.db2.gz PNKGHHIUVQRFFG-UHFFFAOYSA-N -1 2 275.043 2.226 10 0 CEAELM O=C1C=C([O-])C(=O)c2c(O)c(Cl)c(Cl)c(O)c21 ZINC000111100691 344270417 /nfs/dbraw/zinc/27/04/17/344270417.db2.gz PNKGHHIUVQRFFG-UHFFFAOYSA-N -1 2 275.043 2.226 10 0 CEAELM CCCc1ccc([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086773855 179326418 /nfs/dbraw/zinc/32/64/18/179326418.db2.gz XUVXLQHZJUHBBH-NSHDSACASA-N -1 2 279.336 2.171 10 0 CEAELM CC1(C)CC[C@@H]([NH+](CC(=O)[O-])CC(=O)[O-])c2ccccc21 ZINC000086773901 179326701 /nfs/dbraw/zinc/32/67/01/179326701.db2.gz HKSHUCKJMCWWPP-CYBMUJFWSA-N -1 2 291.347 2.270 10 0 CEAELM CCc1noc(-c2c([O-])c3cc(Cl)ccc3[nH]c2=O)n1 ZINC000085345956 179028277 /nfs/dbraw/zinc/02/82/77/179028277.db2.gz NTAVGWAPYRIGFG-UHFFFAOYSA-N -1 2 291.694 2.500 10 0 CEAELM CC(C)(C)[C@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086773973 179326471 /nfs/dbraw/zinc/32/64/71/179326471.db2.gz SMGXQWZYUGFAAZ-WDEREUQCSA-N -1 2 271.357 2.063 10 0 CEAELM CC(C)(C)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086773971 179326979 /nfs/dbraw/zinc/32/69/79/179326979.db2.gz SMGXQWZYUGFAAZ-QWRGUYRKSA-N -1 2 271.357 2.063 10 0 CEAELM C[C@H](c1ccc2ccccc2c1)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086774249 179327048 /nfs/dbraw/zinc/32/70/48/179327048.db2.gz GBZQCEDUUYITDE-LLVKDONJSA-N -1 2 287.315 2.372 10 0 CEAELM O=C([O-])c1ccc(S(=O)(=O)Nc2ccccc2)s1 ZINC000038058319 174068915 /nfs/dbraw/zinc/06/89/15/174068915.db2.gz FFBIPSHLUNPANI-UHFFFAOYSA-N -1 2 283.330 2.247 10 0 CEAELM COc1cccc(CC(C)(C)C(C(=O)[O-])C(=O)O)c1 ZINC000113347129 344276809 /nfs/dbraw/zinc/27/68/09/344276809.db2.gz SZNZSYLJYPTLNA-UHFFFAOYSA-N -1 2 266.293 2.049 10 0 CEAELM C#CCC(C/C=C/c1ccccc1)(C(=O)[O-])C(=O)O ZINC000034584625 343420629 /nfs/dbraw/zinc/42/06/29/343420629.db2.gz MPAYBSYXKVXUOY-RMKNXTFCSA-N -1 2 258.273 2.269 10 0 CEAELM CC(C)Cc1ccc([C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774001 179326812 /nfs/dbraw/zinc/32/68/12/179326812.db2.gz YEGWLVDLNLTAJW-GFCCVEGCSA-N -1 2 293.363 2.417 10 0 CEAELM CC(C)Cc1ccc([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774002 179326917 /nfs/dbraw/zinc/32/69/17/179326917.db2.gz YEGWLVDLNLTAJW-LBPRGKRZSA-N -1 2 293.363 2.417 10 0 CEAELM Cc1cc(C)c([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])c(C)c1 ZINC000086773959 179326990 /nfs/dbraw/zinc/32/69/90/179326990.db2.gz ISDNLKNFQATZDA-LBPRGKRZSA-N -1 2 279.336 2.144 10 0 CEAELM Cc1ccc(-c2nc(=O)c(Br)c([O-])[nH]2)s1 ZINC000085463490 179069954 /nfs/dbraw/zinc/06/99/54/179069954.db2.gz DCRHMUOZMPUXTE-UHFFFAOYSA-N -1 2 287.138 2.275 10 0 CEAELM C[C@@H](c1ccc(F)c(Cl)c1)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086774201 179326514 /nfs/dbraw/zinc/32/65/14/179326514.db2.gz ZLHQLNAOPTXBNR-ZETCQYMHSA-N -1 2 289.690 2.011 10 0 CEAELM O=C([O-])C(=O)C=C(O)c1cccc(OCc2ccccc2)c1 ZINC000013488694 361428991 /nfs/dbraw/zinc/42/89/91/361428991.db2.gz FCBLTJFBERTVBY-UHFFFAOYSA-N -1 2 298.294 2.492 10 0 CEAELM CCc1ccc(-c2nc(=O)c(Br)c([O-])[nH]2)o1 ZINC000085463505 179070151 /nfs/dbraw/zinc/07/01/51/179070151.db2.gz YTSJIRQEPISMLN-UHFFFAOYSA-N -1 2 285.097 2.060 10 0 CEAELM CCc1ccc(-c2nc([O-])c(Br)c(=O)[nH]2)o1 ZINC000085463505 179070155 /nfs/dbraw/zinc/07/01/55/179070155.db2.gz YTSJIRQEPISMLN-UHFFFAOYSA-N -1 2 285.097 2.060 10 0 CEAELM Cc1cc(NS(=O)(=O)C(F)F)ccc1/C=C/C(=O)[O-] ZINC000049593373 525285857 /nfs/dbraw/zinc/28/58/57/525285857.db2.gz WMWXVJPKEHOKEV-HWKANZROSA-N -1 2 291.275 2.057 10 0 CEAELM C[C@@H](c1ccc(F)cc1Cl)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086774232 179326671 /nfs/dbraw/zinc/32/66/71/179326671.db2.gz FSXVSRISRNNAHN-ZETCQYMHSA-N -1 2 289.690 2.011 10 0 CEAELM CC(C)(C)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086773972 179326581 /nfs/dbraw/zinc/32/65/81/179326581.db2.gz SMGXQWZYUGFAAZ-GHMZBOCLSA-N -1 2 271.357 2.063 10 0 CEAELM Cc1ccc(/C=C/C(=O)[O-])cc1NS(=O)(=O)C(F)F ZINC000049593431 525953197 /nfs/dbraw/zinc/95/31/97/525953197.db2.gz TZGILPXWEYDWKS-SNAWJCMRSA-N -1 2 291.275 2.057 10 0 CEAELM C[N@H+]1CCCC[C@@H]1Cn1c(=O)c2ccccc2[nH]c1=S ZINC000105948094 186093842 /nfs/dbraw/zinc/09/38/42/186093842.db2.gz OCVTUDODYKOKIP-LLVKDONJSA-N -1 2 289.404 2.170 10 0 CEAELM C[C@@H](c1cccc2ccccc21)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086774217 179326485 /nfs/dbraw/zinc/32/64/85/179326485.db2.gz NJDARYPYEKEUCL-NSHDSACASA-N -1 2 287.315 2.372 10 0 CEAELM O=C([O-])C1CC2CCCCC2N1C(=O)C1CC2C=CC1C2 ZINC000250939222 334353693 /nfs/dbraw/zinc/35/36/93/334353693.db2.gz YYDQPKBULUANHE-LZXPERKUSA-N -1 2 289.375 2.443 10 0 CEAELM COc1ccc2cccc3c2c1CC(C(=O)[O-])(C(=O)O)C3 ZINC000038286004 343434293 /nfs/dbraw/zinc/43/42/93/343434293.db2.gz MTBVQFWRBXOERG-UHFFFAOYSA-N -1 2 286.283 2.103 10 0 CEAELM CC[C@H](c1ccc(Cl)cc1)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086773909 179326995 /nfs/dbraw/zinc/32/69/95/179326995.db2.gz VTOXNACKHKTKOH-LLVKDONJSA-N -1 2 285.727 2.262 10 0 CEAELM CC[C@@H](c1cccc(Cl)c1)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086773863 179327113 /nfs/dbraw/zinc/32/71/13/179327113.db2.gz GOQOTLZRSYJXSW-NSHDSACASA-N -1 2 285.727 2.262 10 0 CEAELM C[N@@H+]1CC[C@H](Nc2cc(C(=O)[O-])[nH+]c3ccccc23)C1 ZINC000109588396 186263932 /nfs/dbraw/zinc/26/39/32/186263932.db2.gz HSAGUEOYCNUMHH-JTQLQIEISA-N -1 2 271.320 2.049 10 0 CEAELM C[N@@H+]1CCC[C@H](Nc2cc(C(=O)[O-])[nH+]c3ccccc23)C1 ZINC000109587817 186264345 /nfs/dbraw/zinc/26/43/45/186264345.db2.gz GQVNRZLYTZZZQD-NSHDSACASA-N -1 2 285.347 2.439 10 0 CEAELM C[C@H](c1ccc(F)cc1Cl)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086774233 179326577 /nfs/dbraw/zinc/32/65/77/179326577.db2.gz FSXVSRISRNNAHN-SSDOTTSWSA-N -1 2 289.690 2.011 10 0 CEAELM Cc1noc(-c2c([O-])c3cc(Cl)ccc3[nH]c2=O)n1 ZINC000085345905 179028407 /nfs/dbraw/zinc/02/84/07/179028407.db2.gz BMTGDTBVHMVUJH-UHFFFAOYSA-N -1 2 277.667 2.246 10 0 CEAELM Cc1noc(-c2c([O-])[nH]c3ccc(Cl)cc3c2=O)n1 ZINC000085345905 179028408 /nfs/dbraw/zinc/02/84/08/179028408.db2.gz BMTGDTBVHMVUJH-UHFFFAOYSA-N -1 2 277.667 2.246 10 0 CEAELM C[C@H](c1ccc(F)c(Cl)c1)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086774202 179326909 /nfs/dbraw/zinc/32/69/09/179326909.db2.gz ZLHQLNAOPTXBNR-SSDOTTSWSA-N -1 2 289.690 2.011 10 0 CEAELM O=C([O-])[C@H](Cc1ccccc1)C(=O)NOCc1ccccc1 ZINC000115681477 344284073 /nfs/dbraw/zinc/28/40/73/344284073.db2.gz BVBOLQPFUQBJIV-OAHLLOKOSA-N -1 2 299.326 2.178 10 0 CEAELM Cc1ncsc1C[N@H+](C)[C@H](C)c1nc(C)cc(=O)[nH]1 ZINC000192583453 369830994 /nfs/dbraw/zinc/83/09/94/369830994.db2.gz RCVRYENHZUNBJX-SNVBAGLBSA-N -1 2 278.381 2.449 10 0 CEAELM CC(C)Oc1ccc([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774069 179326585 /nfs/dbraw/zinc/32/65/85/179326585.db2.gz PDIRBFIGCFHQKI-NSHDSACASA-N -1 2 295.335 2.006 10 0 CEAELM C[C@H]([NH+](CC(=O)[O-])CC(=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000086773912 179326612 /nfs/dbraw/zinc/32/66/12/179326612.db2.gz UVWZGPULOZDFLH-HXTFMFRQSA-N -1 2 295.379 2.063 10 0 CEAELM C[N@@H+]1CCCN(c2cc(C(=O)[O-])[nH+]c3ccccc32)CC1 ZINC000109587239 186264243 /nfs/dbraw/zinc/26/42/43/186264243.db2.gz QZCLEMKECJHTHC-UHFFFAOYSA-N -1 2 285.347 2.075 10 0 CEAELM Cc1cc(/C=C/C(=O)[O-])ccc1NS(=O)(=O)C(F)F ZINC000049593386 526082207 /nfs/dbraw/zinc/08/22/07/526082207.db2.gz FKFFKHYBRWHRKA-HWKANZROSA-N -1 2 291.275 2.057 10 0 CEAELM O=C([O-])[C@@H](Cc1ccccc1)C(=O)NOCc1ccccc1 ZINC000115681474 344284186 /nfs/dbraw/zinc/28/41/86/344284186.db2.gz BVBOLQPFUQBJIV-HNNXBMFYSA-N -1 2 299.326 2.178 10 0 CEAELM CC1=NN(Cc2cccc(C)c2)C(=O)[C@@H]1CCC(=O)[O-] ZINC000109361811 186250847 /nfs/dbraw/zinc/25/08/47/186250847.db2.gz VAHFEVAPJMPAJF-CYBMUJFWSA-N -1 2 274.320 2.194 10 0 CEAELM O=C([O-])CCCCCCCCCN1CC(=O)N=N1 ZINC000521401779 400602620 /nfs/dbraw/zinc/60/26/20/400602620.db2.gz OZNSZMKZPMKGFK-UHFFFAOYSA-N -1 2 255.318 2.189 10 0 CEAELM CC1=NN(Cc2cccc(F)c2)C(=O)[C@H]1CCC(=O)[O-] ZINC000071193485 176075410 /nfs/dbraw/zinc/07/54/10/176075410.db2.gz NRELPIVKTOBZCZ-LBPRGKRZSA-N -1 2 278.283 2.025 10 0 CEAELM O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000232388826 639916878 /nfs/dbraw/zinc/91/68/78/639916878.db2.gz KTCGSPIONUQKDG-WDSKDSINSA-N -1 2 290.102 2.358 10 0 CEAELM CC1(C)CC[C@H]([NH+](CC(=O)[O-])CC(=O)[O-])c2ccccc21 ZINC000086773900 179326593 /nfs/dbraw/zinc/32/65/93/179326593.db2.gz HKSHUCKJMCWWPP-ZDUSSCGKSA-N -1 2 291.347 2.270 10 0 CEAELM CC[C@H](c1cccc(Cl)c1)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086773864 179326834 /nfs/dbraw/zinc/32/68/34/179326834.db2.gz GOQOTLZRSYJXSW-LLVKDONJSA-N -1 2 285.727 2.262 10 0 CEAELM CC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCC(=O)[O-] ZINC000109356938 186249526 /nfs/dbraw/zinc/24/95/26/186249526.db2.gz BEMUEHUQFGWXHF-CYBMUJFWSA-N -1 2 274.320 2.194 10 0 CEAELM CC1=NN(Cc2cccc(C)c2)C(=O)[C@H]1CCC(=O)[O-] ZINC000071192543 176074374 /nfs/dbraw/zinc/07/43/74/176074374.db2.gz VAHFEVAPJMPAJF-ZDUSSCGKSA-N -1 2 274.320 2.194 10 0 CEAELM CCCC[C@@H](NC(=O)c1cc(F)c(O)c(F)c1)C(=O)[O-] ZINC000263421636 131292593 /nfs/dbraw/zinc/29/25/93/131292593.db2.gz LGEFPLCEPCHRKQ-SNVBAGLBSA-N -1 2 287.262 2.044 10 0 CEAELM CCc1cccc(C(CC)(C(=O)[O-])C(=O)O)c1OC ZINC000095936433 185034209 /nfs/dbraw/zinc/03/42/09/185034209.db2.gz GOWZLNVIYRDNFL-UHFFFAOYSA-N -1 2 266.293 2.075 10 0 CEAELM CCc1ccc([C@@H](CC)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774145 179326715 /nfs/dbraw/zinc/32/67/15/179326715.db2.gz OSAJIMGAJAKEED-CYBMUJFWSA-N -1 2 279.336 2.171 10 0 CEAELM C[C@@H](C[NH+]1CCCC1)n1c(=O)c2ccccc2[nH]c1=S ZINC000104921539 186031625 /nfs/dbraw/zinc/03/16/25/186031625.db2.gz FYBWMNBYQKZFGO-NSHDSACASA-N -1 2 289.404 2.342 10 0 CEAELM CC(C)c1ccc([C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774272 179326899 /nfs/dbraw/zinc/32/68/99/179326899.db2.gz BLANFDXYGXWDFC-LLVKDONJSA-N -1 2 279.336 2.342 10 0 CEAELM CC1=NN(Cc2cccc(F)c2)C(=O)[C@@H]1CCC(=O)[O-] ZINC000109362490 186250736 /nfs/dbraw/zinc/25/07/36/186250736.db2.gz NRELPIVKTOBZCZ-GFCCVEGCSA-N -1 2 278.283 2.025 10 0 CEAELM CCc1c(O)nc(C(Cl)(Cl)Cl)[n-]c1=O ZINC000685958706 540657712 /nfs/dbraw/zinc/65/77/12/540657712.db2.gz FAXRVMXLTDXUAJ-UHFFFAOYSA-N -1 2 257.504 2.277 10 0 CEAELM O=C([O-])CCC[NH+](CCCC(=O)[O-])c1ccccc1 ZINC000095934489 185033504 /nfs/dbraw/zinc/03/35/04/185033504.db2.gz BBSDKBRKPBPSIF-UHFFFAOYSA-N -1 2 265.309 2.223 10 0 CEAELM COc1cccc([C@@H]2CCC(C(=O)[O-])(C(=O)O)C2)c1 ZINC000584613872 344965153 /nfs/dbraw/zinc/96/51/53/344965153.db2.gz LKBHYDFBIWRGQL-SNVBAGLBSA-N -1 2 264.277 2.118 10 0 CEAELM O=C([O-])C(=O)C=C(O)c1ccccc1OCc1ccccc1 ZINC000013674051 343367123 /nfs/dbraw/zinc/36/71/23/343367123.db2.gz STKCEKDDIVPHDO-UHFFFAOYSA-N -1 2 298.294 2.492 10 0 CEAELM COc1cccc([C@H]2CCC(C(=O)[O-])(C(=O)O)C2)c1 ZINC000584613871 344965288 /nfs/dbraw/zinc/96/52/88/344965288.db2.gz LKBHYDFBIWRGQL-JTQLQIEISA-N -1 2 264.277 2.118 10 0 CEAELM CCc1ccc([C@H](CC)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086774146 179326395 /nfs/dbraw/zinc/32/63/95/179326395.db2.gz OSAJIMGAJAKEED-ZDUSSCGKSA-N -1 2 279.336 2.171 10 0 CEAELM CC(C)C[C@@H](c1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086774062 179326603 /nfs/dbraw/zinc/32/66/03/179326603.db2.gz YPMXWZFEDOCSEW-ZDUSSCGKSA-N -1 2 279.336 2.245 10 0 CEAELM C[C@H](c1cccc2ccccc21)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086774218 179326441 /nfs/dbraw/zinc/32/64/41/179326441.db2.gz NJDARYPYEKEUCL-LLVKDONJSA-N -1 2 287.315 2.372 10 0 CEAELM CCCc1ccc([C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000086773854 179326886 /nfs/dbraw/zinc/32/68/86/179326886.db2.gz XUVXLQHZJUHBBH-LLVKDONJSA-N -1 2 279.336 2.171 10 0 CEAELM C[C@@H](c1ccc2ccccc2c1)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000086774248 179327053 /nfs/dbraw/zinc/32/70/53/179327053.db2.gz GBZQCEDUUYITDE-NSHDSACASA-N -1 2 287.315 2.372 10 0 CEAELM CC(C)(C)C(Cc1ccccc1)(C(=O)[O-])C(=O)O ZINC000064033416 278299135 /nfs/dbraw/zinc/29/91/35/278299135.db2.gz FGSKFWXBDSWLTO-UHFFFAOYSA-N -1 2 250.294 2.431 10 0 CEAELM CC(=O)c1cc2c([O-])cc(=O)oc2c(Br)c1O ZINC000090698227 180026708 /nfs/dbraw/zinc/02/67/08/180026708.db2.gz RIYAHMWFZCAYMP-UHFFFAOYSA-N -1 2 299.076 2.169 10 0 CEAELM O=C([O-])C(Cc1ccccc1)(C(=O)O)c1ccccc1 ZINC000113591183 344277533 /nfs/dbraw/zinc/27/75/33/344277533.db2.gz ZUHPIMDQNAGSOV-UHFFFAOYSA-N -1 2 270.284 2.336 10 0 CEAELM C[N@@H+]1CC[C@@H](Nc2cc(C(=O)[O-])[nH+]c3ccccc23)C1 ZINC000109588399 186263917 /nfs/dbraw/zinc/26/39/17/186263917.db2.gz HSAGUEOYCNUMHH-SNVBAGLBSA-N -1 2 271.320 2.049 10 0 CEAELM Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1CC(=O)[O-] ZINC000100347644 364545011 /nfs/dbraw/zinc/54/50/11/364545011.db2.gz XSXXMVHWGZOOMC-UHFFFAOYSA-N -1 2 289.316 2.123 10 0 CEAELM