smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccc(C)cc1 ZINC000138108085 186014213 /nfs/dbraw/zinc/01/42/13/186014213.db2.gz WIVTVSXCZHWHGU-UHFFFAOYSA-N -1 0 308.341 2.430 1 0 DEAFRM CCc1cc(=O)oc2nc(OCCc3ccccc3)[n-]c(=O)c12 ZINC000073161647 191286773 /nfs/dbraw/zinc/28/67/73/191286773.db2.gz HSLTVDNZBLPISF-UHFFFAOYSA-N -1 0 312.325 2.060 1 0 DEAFRM C[C@]1(C(=O)[O-])CCN1C(=O)c1cccc(OC(F)(F)F)c1 ZINC000061905945 184194040 /nfs/dbraw/zinc/19/40/40/184194040.db2.gz YLSNISRPHUDOTP-GFCCVEGCSA-N -1 0 303.236 2.274 3 0 DEAFRM CCCOc1ccc(/C=C2\NC(=O)[N-]C2=O)c(OCCC)c1 ZINC000064560808 184300094 /nfs/dbraw/zinc/30/00/94/184300094.db2.gz XIKQFNHOGDVZIJ-LCYFTJDESA-N -1 0 304.346 2.445 1 0 DEAFRM O=C([O-])c1cnn(-c2nc3cc(Br)ccc3[nH]2)c1 ZINC000066128412 184391587 /nfs/dbraw/zinc/39/15/87/184391587.db2.gz YWPJDMRWXCDCMU-UHFFFAOYSA-N -1 0 307.107 2.209 1 0 DEAFRM Cc1nn(-c2ccccc2)c([O-])c1S(=O)(=O)c1ccccc1 ZINC000004200523 181084511 /nfs/dbraw/zinc/08/45/11/181084511.db2.gz JSQKXEMSJFOMJM-UHFFFAOYSA-N -1 0 314.366 2.307 3 0 DEAFRM Cc1onc2c1c(-c1ccccc1)nn(CCCC(=O)[O-])c2=O ZINC000013797608 181898752 /nfs/dbraw/zinc/89/87/52/181898752.db2.gz CFEBFRMNPALBFS-UHFFFAOYSA-N -1 0 313.313 2.225 1 0 DEAFRM CS(=O)(=O)c1ccc(/C(=C\c2ccc(O)cc2)C(=O)[O-])cc1 ZINC000095588000 185381731 /nfs/dbraw/zinc/38/17/31/185381731.db2.gz DLUUFWSPAKZYQH-XNTDXEJSSA-N -1 0 318.350 2.421 1 0 DEAFRM C[C@H](C(=O)[O-])n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000006751708 181383170 /nfs/dbraw/zinc/38/31/70/181383170.db2.gz ALOXKKZSNCFRQT-LLVKDONJSA-N -1 0 322.386 2.071 1 0 DEAFRM Cc1ccc(Cn2c(CCC(=O)[O-])nc3ncccc3c2=O)cc1 ZINC000006808435 181392784 /nfs/dbraw/zinc/39/27/84/181392784.db2.gz BASKSJAQFLHXDR-UHFFFAOYSA-N -1 0 323.352 2.165 3 0 DEAFRM O=C([O-])[C@H]1[C@@H](C(=O)Nc2cccc3cccnc32)[C@H]2CC[C@@H]1O2 ZINC000012671652 181786855 /nfs/dbraw/zinc/78/68/55/181786855.db2.gz RDUVQHCMRVEVJK-ZOBORPQBSA-N -1 0 312.325 2.052 1 0 DEAFRM O=C([O-])c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1 ZINC000020394407 182214450 /nfs/dbraw/zinc/21/44/50/182214450.db2.gz UFCNXRFIGHNKSK-UHFFFAOYSA-N -1 0 302.355 2.249 3 0 DEAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(-n3ccnc3)c(F)c21 ZINC000026279523 182435740 /nfs/dbraw/zinc/43/57/40/182435740.db2.gz ZCZHOXAHCTXLSJ-UHFFFAOYSA-N -1 0 319.267 2.184 1 0 DEAFRM O=C([O-])[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)NCc1cccc(Cl)c1 ZINC000013119524 181829894 /nfs/dbraw/zinc/82/98/94/181829894.db2.gz XVVWNLCXRSGHSB-UVLXDEKHSA-N -1 0 305.761 2.479 1 0 DEAFRM C[C@@]1(C(=O)[O-])CCN1C(=O)c1cccc(OC(F)(F)F)c1 ZINC000061905946 184194145 /nfs/dbraw/zinc/19/41/45/184194145.db2.gz YLSNISRPHUDOTP-LBPRGKRZSA-N -1 0 303.236 2.274 3 0 DEAFRM CSc1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])cc1 ZINC000064512201 184298480 /nfs/dbraw/zinc/29/84/80/184298480.db2.gz WFWBHLDSJNOGFB-VOAKCMCISA-N -1 0 307.371 2.225 1 0 DEAFRM O=C([O-])[C@@]1(Cc2ccc(O)cc2)C[C@@H]2Cc3ccccc3N2N1 ZINC000006010216 181305748 /nfs/dbraw/zinc/30/57/48/181305748.db2.gz XSFACNQCHRZSHQ-KBXCAEBGSA-N -1 0 310.353 2.098 1 0 DEAFRM Cc1c2c(cc(=O)n1C)[n-]n(-c1ccc(F)cc1Cl)c2=O ZINC000064447718 184297735 /nfs/dbraw/zinc/29/77/35/184297735.db2.gz JSZBTGWTGLVHSN-UHFFFAOYSA-N -1 0 307.712 2.118 1 0 DEAFRM O=c1cc(COc2cc(Cl)cc(Cl)c2)[n-]n1CCO ZINC000095552499 185379264 /nfs/dbraw/zinc/37/92/64/185379264.db2.gz QWXVLIIKLYMDID-UHFFFAOYSA-N -1 0 303.145 2.055 1 0 DEAFRM O=C([O-])c1cn(CC(=O)c2ccc(Cl)cc2Cl)nn1 ZINC000585144157 357338638 /nfs/dbraw/zinc/33/86/38/357338638.db2.gz DMIDDLQUJCUATD-UHFFFAOYSA-N -1 0 300.101 2.166 2 0 DEAFRM O=C([O-])C[C@@H]1c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000013879135 181908267 /nfs/dbraw/zinc/90/82/67/181908267.db2.gz OCDFMWZRDKFYCI-CQSZACIVSA-N -1 0 317.366 2.407 3 0 DEAFRM CSc1ccccc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-] ZINC000064512211 184298685 /nfs/dbraw/zinc/29/86/85/184298685.db2.gz LRXFHCVDACKJOM-RSLMWUCJSA-N -1 0 307.371 2.225 1 0 DEAFRM CC(C)Nc1nc(Cl)nc(NCCCCCC(=O)[O-])n1 ZINC000005760641 560202940 /nfs/dbraw/zinc/20/29/40/560202940.db2.gz YKTIZYKGPPDSAC-UHFFFAOYSA-N -1 0 301.778 2.402 1 0 biogenic,in-vitro DEAFRM O=C([O-])c1ccc(N[C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)cc1 ZINC000096939189 185393020 /nfs/dbraw/zinc/39/30/20/185393020.db2.gz ANJUDBNUALUEKJ-NEBZKDRISA-N -1 0 318.373 2.028 1 0 DEAFRM COc1cc2cc[nH+]c3ccn(C)c(c1OP(=O)([O-])[O-])c23 ZINC000038785072 183009852 /nfs/dbraw/zinc/00/98/52/183009852.db2.gz LQLHTSTVFWAXBX-UHFFFAOYSA-N -1 0 308.230 2.207 1 0 DEAFRM COc1c(C)cc([C@H](C(=O)[O-])N(C)Cc2cc[nH]n2)cc1C ZINC000055244530 634533151 /nfs/dbraw/zinc/53/31/51/634533151.db2.gz CHFVSEFJYXVVST-CQSZACIVSA-N -1 0 303.362 2.293 1 0 DEAFRM CC[C@@H]1O[C@@]2(C)C[C@H](S(=O)(=O)c3ccccc3[O-])C[C@@H]1O2 ZINC000005722198 181277196 /nfs/dbraw/zinc/27/71/96/181277196.db2.gz XLGHHQXPPCKHOR-GVUJHPQVSA-N -1 0 312.387 2.239 1 0 DEAFRM CSc1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000028863986 182541205 /nfs/dbraw/zinc/54/12/05/182541205.db2.gz LRXFHCVDACKJOM-LFSVMHDDSA-N -1 0 307.371 2.225 1 0 DEAFRM CC(=O)Nc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])cc1 ZINC000004012054 181062282 /nfs/dbraw/zinc/06/22/82/181062282.db2.gz ZFURNLHIJVEJAT-DRABBMOASA-N -1 0 314.341 2.106 1 0 DEAFRM O=C([O-])[C@H]1NC(=O)O[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000005823042 181287102 /nfs/dbraw/zinc/28/71/02/181287102.db2.gz OZQKCVAKLCDLFD-LSDHHAIUSA-N -1 0 313.309 2.500 1 0 DEAFRM CC(=O)SC[C@H](C)C(=O)N(CC(=O)[O-])c1ccc(C)cc1 ZINC000027725794 182489680 /nfs/dbraw/zinc/48/96/80/182489680.db2.gz SGBISVZAEWIZDT-NSHDSACASA-N -1 0 309.387 2.328 1 0 DEAFRM Nc1cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2cc1N1CCCC1 ZINC000150558931 186056658 /nfs/dbraw/zinc/05/66/58/186056658.db2.gz JGLSNQKWEPGLMY-UHFFFAOYSA-N -1 0 313.357 2.217 1 0 DEAFRM COC(=O)Cc1c(C)[n-]n(-c2cc(Cl)cc(Cl)c2)c1=O ZINC000005721381 181276253 /nfs/dbraw/zinc/27/62/53/181276253.db2.gz PHQNBTLUDOHTEN-UHFFFAOYSA-N -1 0 315.156 2.496 3 0 DEAFRM CCOC(=O)c1cc2n(n1)[C@H](C(=O)[O-])Nc1cc(Cl)ccc1-2 ZINC000013472591 181853498 /nfs/dbraw/zinc/85/34/98/181853498.db2.gz NCWXAUCYOIOINI-GFCCVEGCSA-N -1 0 321.720 2.389 1 0 DEAFRM O=C([O-])CCC(=O)OCCCc1cc2ccccc2c(=O)o1 ZINC000061969001 184199005 /nfs/dbraw/zinc/19/90/05/184199005.db2.gz DTAVQQNPFCFMLE-UHFFFAOYSA-N -1 0 304.298 2.134 3 0 DEAFRM COc1ccc(C)cc1NC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-] ZINC000013153659 295106680 /nfs/dbraw/zinc/10/66/80/295106680.db2.gz XKAKQQOHKFSFDM-DRABBMOASA-N -1 0 301.342 2.465 1 0 DEAFRM O=C([O-])c1ccccc1N[C@H]1CC[C@H]2C[NH2+][C@H](C(=O)[O-])C[C@H]2C1 ZINC000096939183 185392911 /nfs/dbraw/zinc/39/29/11/185392911.db2.gz CFFVIMKQYLDJRV-OXIQGZBJSA-N -1 0 318.373 2.028 1 0 DEAFRM Nc1nc(-c2cc(F)cc(F)c2)c(Br)c(=O)[n-]1 ZINC000003653757 181044381 /nfs/dbraw/zinc/04/43/81/181044381.db2.gz DQUGTWPGVHWAGB-UHFFFAOYSA-N -1 0 302.078 2.060 1 0 DEAFRM CC(=O)S[C@H](C)C(=O)N1Cc2ccccc2C[C@@]1(C)C(=O)[O-] ZINC000027871235 182494437 /nfs/dbraw/zinc/49/44/37/182494437.db2.gz VMOXTPQKGHEVEK-HWPZZCPQSA-N -1 0 321.398 2.083 1 0 DEAFRM CC(=O)SC[C@H](C)C(=O)N1CCc2ccccc2[C@@H]1C(=O)[O-] ZINC000029562356 182570439 /nfs/dbraw/zinc/57/04/39/182570439.db2.gz RQNJZJWVHWXXPD-IINYFYTJSA-N -1 0 321.398 2.113 1 0 DEAFRM O=C([O-])C(=O)Nc1nc(-c2cc(-c3ccccc3)on2)cs1 ZINC000027708113 182488324 /nfs/dbraw/zinc/48/83/24/182488324.db2.gz PJEHOCVLYRBGGH-UHFFFAOYSA-N -1 0 315.310 2.488 1 0 DEAFRM C[C@@H]1CC=C(Nc2ccc(F)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000101476853 193814567 /nfs/dbraw/zinc/81/45/67/193814567.db2.gz HQIDSURXTOVKPT-SECBINFHSA-N -1 0 315.304 2.498 1 0 DEAFRM CC(=O)OC[C@@]1(O)CC[C@@H]2[C@H]3[C@H]1CC[C@@]3(C(=O)[O-])CC2(C)C ZINC000084154474 560045745 /nfs/dbraw/zinc/04/57/45/560045745.db2.gz OXEKRCITAJZJEQ-XRQSXFTLSA-N -1 0 310.390 2.218 1 0 biogenic,in-vitro DEAFRM O=C([O-])CS(=O)(=O)c1ccc(NCc2ccccc2)cc1 ZINC000003600362 181038756 /nfs/dbraw/zinc/03/87/56/181038756.db2.gz YIIMFUHHFMAKDZ-UHFFFAOYSA-N -1 0 305.355 2.157 1 0 DEAFRM CC(=O)N[C@@H](CSC(=O)Nc1ccc(Cl)cc1)C(=O)[O-] ZINC000034162740 182730340 /nfs/dbraw/zinc/73/03/40/182730340.db2.gz NFPZXLAXQLDBOU-JTQLQIEISA-N -1 0 316.766 2.194 1 0 DEAFRM CSc1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C(=O)[O-])cc1 ZINC000064512203 184298814 /nfs/dbraw/zinc/29/88/14/184298814.db2.gz WFWBHLDSJNOGFB-MROQNXINSA-N -1 0 307.371 2.225 1 0 DEAFRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H]([C@@H]3C[C@@H]32)[C@@H]1C(=O)N1CCc2ccccc21 ZINC000013152819 304210148 /nfs/dbraw/zinc/21/01/48/304210148.db2.gz SAUZXUNTWRNGJU-UIWYYIFQSA-N -1 0 309.365 2.345 1 0 DEAFRM COc1ccc(C(=O)N2CC[C@@]2(C)C(=O)[O-])cc1C(F)(F)F ZINC000061907000 184194520 /nfs/dbraw/zinc/19/45/20/184194520.db2.gz JSQUYVLBVUBFRL-ZDUSSCGKSA-N -1 0 317.263 2.403 3 0 DEAFRM COc1c(C)cc([C@@H](C(=O)[O-])N(C)Cc2cc[nH]n2)cc1C ZINC000055244528 183973530 /nfs/dbraw/zinc/97/35/30/183973530.db2.gz CHFVSEFJYXVVST-AWEZNQCLSA-N -1 0 303.362 2.293 1 0 DEAFRM O=C([O-])c1cnn(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)c1 ZINC000066128417 184391376 /nfs/dbraw/zinc/39/13/76/184391376.db2.gz GYUSYTTYVRWNIY-UHFFFAOYSA-N -1 0 312.207 2.345 1 0 DEAFRM CC(C)=CCc1cc(C(=O)[O-])cc2c1O[C@H](C(C)(C)O)[C@H]2O ZINC000070455188 290901253 /nfs/dbraw/zinc/90/12/53/290901253.db2.gz AYTRSZSGVDVZHC-ZFWWWQNUSA-N -1 0 306.358 2.459 1 0 biogenic,in-vitro DEAFRM O=C([O-])C(=O)Nc1nc(-c2cc(-c3ccccc3)no2)cs1 ZINC000027655697 182486384 /nfs/dbraw/zinc/48/63/84/182486384.db2.gz MYMQAQKDZBCHPR-UHFFFAOYSA-N -1 0 315.310 2.488 1 0 DEAFRM CSc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000028863988 182541202 /nfs/dbraw/zinc/54/12/02/182541202.db2.gz LRXFHCVDACKJOM-YGNMPJRFSA-N -1 0 307.371 2.225 1 0 DEAFRM CCCCCS(=O)(=O)Nc1cccc(C[P@@](=O)([O-])O)c1 ZINC000040949398 183150724 /nfs/dbraw/zinc/15/07/24/183150724.db2.gz YNJHMALBXAGSEX-UHFFFAOYSA-N -1 0 321.335 2.296 1 0 DEAFRM Nc1nc(-c2cccc(F)c2F)c(Br)c(=O)[n-]1 ZINC000003653767 181044431 /nfs/dbraw/zinc/04/44/31/181044431.db2.gz BSFOJQJGMOJFII-UHFFFAOYSA-N -1 0 302.078 2.060 1 0 DEAFRM O=C([O-])c1ccc([C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)cc1 ZINC000003823180 181046970 /nfs/dbraw/zinc/04/69/70/181046970.db2.gz ZURYARJBOBVMJF-XQLPTFJDSA-N -1 0 303.358 2.331 1 0 DEAFRM COc1ccc(CNC(=O)[C@@H]2CC(C)=CC[C@H]2C(=O)[O-])cc1 ZINC000006732380 181379219 /nfs/dbraw/zinc/37/92/19/181379219.db2.gz OQLOBTWJWMWXTH-HUUCEWRRSA-N -1 0 303.358 2.369 3 0 DEAFRM Cc1oc2ccc(Br)cc2c(=O)c1-c1nnn[n-]1 ZINC000004473174 181111410 /nfs/dbraw/zinc/11/14/10/181111410.db2.gz XEAWFWXZWNSRRF-UHFFFAOYSA-N -1 0 307.107 2.044 3 0 DEAFRM O=C1C=C([O-])C=C2OC(c3ccc4c(c3)OCO4)C(=O)C(O)=C12 ZINC000043063236 183333897 /nfs/dbraw/zinc/33/38/97/183333897.db2.gz KCXWXDGJLDWDTF-UHFFFAOYSA-N -1 0 314.249 2.306 1 0 DEAFRM CC(=O)N[C@@H](CSC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000066259647 184399124 /nfs/dbraw/zinc/39/91/24/184399124.db2.gz CRRPJNSXAFJTCY-JTQLQIEISA-N -1 0 316.766 2.194 1 0 DEAFRM CCCc1cccc(CC[C@]([NH3+])(C(=O)[O-])[C@H]2C[C@@H]2C(=O)[O-])c1 ZINC000013777395 181894453 /nfs/dbraw/zinc/89/44/53/181894453.db2.gz PHTBBUSEHYGWRT-GRDNDAEWSA-N -1 0 305.374 2.075 1 0 DEAFRM O=C([O-])COc1ccc2c(-c3cccc[n+]3[O-])noc2c1Cl ZINC000027518536 182474027 /nfs/dbraw/zinc/47/40/27/182474027.db2.gz ODARCVZYDONXBK-UHFFFAOYSA-N -1 0 320.688 2.245 1 0 DEAFRM Cc1nc(SCCC(=O)[O-])[nH]c(=O)c1Cc1ccccc1 ZINC000006752735 181383305 /nfs/dbraw/zinc/38/33/05/181383305.db2.gz SUZXHTCQNNJJHQ-UHFFFAOYSA-N -1 0 304.371 2.236 1 0 DEAFRM CN(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])cc1 ZINC000013154257 181834720 /nfs/dbraw/zinc/83/47/20/181834720.db2.gz PYTNLSZCOMMFBA-DRABBMOASA-N -1 0 300.358 2.214 1 0 DEAFRM O=C([O-])Cc1nc(-c2ccc(Br)cc2F)no1 ZINC000040954937 183151477 /nfs/dbraw/zinc/15/14/77/183151477.db2.gz AXLXGCPYJLEYLR-UHFFFAOYSA-N -1 0 301.071 2.265 1 0 DEAFRM O=c1ccc2c3sc([N-]c4nc(O)cs4)nc3ccc2o1 ZINC000040977100 183153574 /nfs/dbraw/zinc/15/35/74/183153574.db2.gz MDIZZRFCSWNJMT-UHFFFAOYSA-N -1 0 317.351 2.444 1 0 DEAFRM O=C(/C=C/c1ccc(F)cc1)[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000042251089 183246509 /nfs/dbraw/zinc/24/65/09/183246509.db2.gz OYJMKOUULWENGZ-XCVCLJGOSA-N -1 0 323.320 2.483 1 0 DEAFRM O=C([N-]CC[C@@H]1CC(c2ccc(O)c(F)c2)=NO1)C(F)(F)F ZINC000043015867 183327911 /nfs/dbraw/zinc/32/79/11/183327911.db2.gz UCWRVTGTONITDZ-MRVPVSSYSA-N -1 0 320.242 2.093 1 0 DEAFRM CC(=O)SC[C@H]1CCCN([C@H](C(=O)[O-])c2ccccc2)C1=O ZINC000026026481 182429129 /nfs/dbraw/zinc/42/91/29/182429129.db2.gz MTJIVKJTNIDUPQ-KGLIPLIRSA-N -1 0 321.398 2.331 1 0 DEAFRM O=C([O-])CCn1c(Cn2nnc3ccccc32)nc2ccccc21 ZINC000026247772 182434494 /nfs/dbraw/zinc/43/44/94/182434494.db2.gz WPXNJLGQHPRHLB-UHFFFAOYSA-N -1 0 321.340 2.304 1 0 DEAFRM C[C@@H]1CC=C(Nc2ccc(O)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000100789223 193804062 /nfs/dbraw/zinc/80/40/62/193804062.db2.gz YOQFYEYPHVKNTD-SECBINFHSA-N -1 0 313.313 2.065 1 0 DEAFRM O=C([N-]CC[C@H]1CC(c2ccc(O)c(F)c2)=NO1)C(F)(F)F ZINC000043015870 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[NH3+][C@@H](CC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)[O-] ZINC000040407791 183062237 /nfs/dbraw/zinc/06/22/37/183062237.db2.gz MKNOYEISPOGYTN-HNNXBMFYSA-N -1 0 314.341 2.006 1 0 in-vivo DEAFRM CC(=O)SC[C@@H]1CCCN([C@H](C(=O)[O-])c2ccccc2)C1=O ZINC000026026473 182429266 /nfs/dbraw/zinc/42/92/66/182429266.db2.gz MTJIVKJTNIDUPQ-KBPBESRZSA-N -1 0 321.398 2.331 1 0 DEAFRM Cc1sc(NC(=S)N2CCOCC2)c(C(=O)[O-])c1C ZINC000034401606 182732519 /nfs/dbraw/zinc/73/25/19/182732519.db2.gz ZGMYGRCQZBTOHM-UHFFFAOYSA-N -1 0 300.405 2.092 1 0 DEAFRM Cc1ccc(NC(=O)[N-]S(=O)(=O)[C@@H]2CCCCCC2=O)cc1 ZINC000103206532 193924318 /nfs/dbraw/zinc/92/43/18/193924318.db2.gz UVGULRWAEMZBGP-CQSZACIVSA-N -1 0 324.402 2.348 1 0 DEAFRM Cc1cc(C)c(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c(C)c1 ZINC000064512033 184298786 /nfs/dbraw/zinc/29/87/86/184298786.db2.gz HVJSJHOFRJRHNU-RQJABVFESA-N -1 0 303.358 2.429 1 0 DEAFRM CC(=O)N[C@H](C(=O)[O-])[C@@H]1CCC(=C2SCCCS2)C1 ZINC000029560483 581098805 /nfs/dbraw/zinc/09/88/05/581098805.db2.gz HKWKGXXRAPZOMQ-KOLCDFICSA-N -1 0 301.433 2.458 1 0 DEAFRM Nc1nccc(/C=C/c2c(-c3ccccc3)ncn2CC(=O)[O-])n1 ZINC000003820810 181046800 /nfs/dbraw/zinc/04/68/00/181046800.db2.gz KCKVSGKYAJCVQC-VOTSOKGWSA-N -1 0 321.340 2.177 1 0 DEAFRM Cc1ccc(S(=O)(=O)[N-]C(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1 ZINC000003901047 181055112 /nfs/dbraw/zinc/05/51/12/181055112.db2.gz OIVXUMQUGIRBLH-RDBSUJKOSA-N -1 0 320.414 2.195 1 0 DEAFRM C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4ccccc4c3)C[C@@H]12 ZINC000026725690 182450956 /nfs/dbraw/zinc/45/09/56/182450956.db2.gz HBCGUNKESUEQFW-VFVAKGGASA-N -1 0 323.348 2.247 1 0 DEAFRM O=C([O-])C(=O)Nc1nc(-c2conc2-c2ccccc2)cs1 ZINC000027657518 182486464 /nfs/dbraw/zinc/48/64/64/182486464.db2.gz LXKLUJBLFRWQSS-UHFFFAOYSA-N -1 0 315.310 2.488 1 0 DEAFRM CSc1ccccc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)[O-] ZINC000028863992 182541543 /nfs/dbraw/zinc/54/15/43/182541543.db2.gz LRXFHCVDACKJOM-XKAARJIMSA-N -1 0 307.371 2.225 1 0 DEAFRM COc1ccc(-n2nc(C(=O)[O-])c3c2-c2c[nH]nc2CC3)cc1 ZINC000014945831 181977121 /nfs/dbraw/zinc/97/71/21/181977121.db2.gz QDETZCNLKCSBIN-UHFFFAOYSA-N -1 0 310.313 2.068 1 0 DEAFRM CCOC(=O)N1C(=O)[C@@H](CC)[C@H]1Oc1ccc(CC(=O)[O-])cc1 ZINC000027633156 182483005 /nfs/dbraw/zinc/48/30/05/182483005.db2.gz YOCKFPLVJHMVIB-IUODEOHRSA-N -1 0 321.329 2.044 1 0 DEAFRM CCOC(=O)N1C(=O)[C@@H](CC)[C@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027630422 182483085 /nfs/dbraw/zinc/48/30/85/182483085.db2.gz OLAOLAIUHCCEIE-DGCLKSJQSA-N -1 0 307.302 2.115 1 0 DEAFRM C[C@H]1CC=C(Nc2ccc(F)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000101476855 193814516 /nfs/dbraw/zinc/81/45/16/193814516.db2.gz HQIDSURXTOVKPT-VIFPVBQESA-N -1 0 315.304 2.498 1 0 DEAFRM COc1cc([O-])c(C(=O)c2ccc(OC)c(O)c2)c(OC)c1 ZINC000014639693 290903185 /nfs/dbraw/zinc/90/31/85/290903185.db2.gz IXTAHZCXYKMOGJ-UHFFFAOYSA-N -1 0 304.298 2.355 1 0 biogenic,in-vitro DEAFRM COc1ccc(C)cc1NC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-] ZINC000005578461 181259731 /nfs/dbraw/zinc/25/97/31/181259731.db2.gz XKAKQQOHKFSFDM-JLUCKKNBSA-N -1 0 301.342 2.465 1 0 DEAFRM O=C([O-])[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)Nc1cccc2cccnc21 ZINC000006251685 181322541 /nfs/dbraw/zinc/32/25/41/181322541.db2.gz RDUVQHCMRVEVJK-CRWXNKLISA-N -1 0 312.325 2.052 1 0 DEAFRM [NH3+][C@@](CCc1ccc2ccccc2c1)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-] ZINC000013777334 181894824 /nfs/dbraw/zinc/89/48/24/181894824.db2.gz WAVGZUQUCYUDSB-RLFYNMQTSA-N -1 0 313.353 2.275 1 0 DEAFRM Nc1nc(Oc2ccc(F)cc2)c(Br)c(=O)[n-]1 ZINC000015225674 181993029 /nfs/dbraw/zinc/99/30/29/181993029.db2.gz CTDQVJAFVUQAAQ-UHFFFAOYSA-N -1 0 300.087 2.046 3 0 DEAFRM [O-]c1c(-c2n[nH]c(Cc3cccnc3)n2)ncc2cccnc21 ZINC000040422919 183065449 /nfs/dbraw/zinc/06/54/49/183065449.db2.gz JHHVTQYJSISCSQ-UHFFFAOYSA-N -1 0 304.313 2.106 1 0 DEAFRM CC(=O)O[C@H](Cc1c([O-])c2c(C)cccc2oc1=O)C(C)(C)O ZINC000006491436 181345666 /nfs/dbraw/zinc/34/56/66/181345666.db2.gz OQCKBRDJMIBKJT-CYBMUJFWSA-N -1 0 320.341 2.052 1 0 DEAFRM COC(=O)CCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)[O-] ZINC000026025484 182429207 /nfs/dbraw/zinc/42/92/07/182429207.db2.gz SMINXZWOXFIYFV-HQQGHWSLSA-N -1 0 311.378 2.241 1 0 DEAFRM CC(=O)SC[C@H](C)C(=O)N1Cc2ccccc2[C@@H]1C(=O)[O-] ZINC000029562342 182570569 /nfs/dbraw/zinc/57/05/69/182570569.db2.gz AGUASHNUCSCZGU-TVQRCGJNSA-N -1 0 307.371 2.070 1 0 DEAFRM CCOc1ccccc1[C@H](C(=O)[O-])N(C)Cc1nnc(C)o1 ZINC000095361078 625662379 /nfs/dbraw/zinc/66/23/79/625662379.db2.gz ARBJMXAUTJVIPO-CQSZACIVSA-N -1 0 305.334 2.034 1 0 DEAFRM NC(=O)c1sc2nc(-c3ccc(C(=O)[O-])cc3)ccc2c1N ZINC000095602215 185382505 /nfs/dbraw/zinc/38/25/05/185382505.db2.gz RSTMZERGUQUUOG-UHFFFAOYSA-N -1 0 313.338 2.343 1 0 DEAFRM CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)[N-]c1cccnc1 ZINC000020574827 182235019 /nfs/dbraw/zinc/23/50/19/182235019.db2.gz HBHBFMYKUXFYBD-UHFFFAOYSA-N -1 0 323.374 2.004 1 0 DEAFRM CCn1c(CSc2nc[nH]n2)nc2cc(C(=O)[O-])ccc21 ZINC000002641856 180942693 /nfs/dbraw/zinc/94/26/93/180942693.db2.gz HMPOTKOSSZYUFA-UHFFFAOYSA-N -1 0 303.347 2.165 3 0 DEAFRM CC(=O)SC[C@H](C)C(=O)N(CC(=O)[O-])c1cccc(C)c1 ZINC000027732572 182489359 /nfs/dbraw/zinc/48/93/59/182489359.db2.gz KYLMCMYDQDSVTM-NSHDSACASA-N -1 0 309.387 2.328 1 0 DEAFRM C[C@](OCCNC(=O)c1ccccc1)(C(=O)[O-])c1ccccc1 ZINC000029240701 182558083 /nfs/dbraw/zinc/55/80/83/182558083.db2.gz DVTRULHCOKQXHC-GOSISDBHSA-N -1 0 313.353 2.433 1 0 DEAFRM Cn1cc(C(=O)C(=O)[O-])c(=O)c2cc(Cc3ccccc3)ccc21 ZINC000043072213 183334458 /nfs/dbraw/zinc/33/44/58/183334458.db2.gz RDNOXXCJSYSNJZ-UHFFFAOYSA-N -1 0 321.332 2.397 1 0 DEAFRM Cc1ccc(NC(=O)[N-]S(=O)(=O)[C@@H]2CCCCC2=O)c(C)c1 ZINC000103215797 185438637 /nfs/dbraw/zinc/43/86/37/185438637.db2.gz YMNHXFMQKVLTPX-CQSZACIVSA-N -1 0 324.402 2.266 1 0 DEAFRM CC(C)c1ccc([N-]S(=O)(=O)c2coc(C(N)=O)c2)cc1 ZINC000004030525 181064431 /nfs/dbraw/zinc/06/44/31/181064431.db2.gz YUXQJRYRPWYQTO-UHFFFAOYSA-N -1 0 308.359 2.303 1 0 DEAFRM Cc1cccc([N-]S(=O)(=O)c2csc(C(N)=O)c2)c1C ZINC000006859477 181398207 /nfs/dbraw/zinc/39/82/07/181398207.db2.gz ZHEMMXWWGDYDDG-UHFFFAOYSA-N -1 0 310.400 2.265 3 0 DEAFRM COc1ccc(CSc2nn3c([n-]2)nc(C)cc3=O)cc1 ZINC000095578680 185380828 /nfs/dbraw/zinc/38/08/28/185380828.db2.gz GEWWMMXWWCLMBP-UHFFFAOYSA-N -1 0 302.359 2.439 1 0 DEAFRM CCOC(=O)c1[n-]nc2c1C(=O)N(c1ccc(Cl)cc1)C2=O ZINC000005489038 181249177 /nfs/dbraw/zinc/24/91/77/181249177.db2.gz BOYYKGJYPWFBRS-UHFFFAOYSA-N -1 0 319.704 2.040 1 0 DEAFRM COc1ccc(CNC(=O)[C@H]2CC(C)=CC[C@@H]2C(=O)[O-])cc1 ZINC000006732381 181378987 /nfs/dbraw/zinc/37/89/87/181378987.db2.gz OQLOBTWJWMWXTH-GJZGRUSLSA-N -1 0 303.358 2.369 3 0 DEAFRM CC(=O)SC[C@@H](C)C(=O)N1C[C@H]2CCCC[C@@H]2[C@@H]1C(=O)[O-] ZINC000028109531 182508561 /nfs/dbraw/zinc/50/85/61/182508561.db2.gz FDPJYNQIWCWYSE-FOUMNBMASA-N -1 0 313.419 2.004 1 0 DEAFRM Cn1nc(C(=O)[O-])c2c1-c1nc(Nc3ccccc3)ncc1CC2 ZINC000039001795 183013259 /nfs/dbraw/zinc/01/32/59/183013259.db2.gz ZOBRPBVIEUWYJR-UHFFFAOYSA-N -1 0 321.340 2.418 1 0 in-vivo DEAFRM Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)cc(C)c1C(=O)[O-] ZINC000014560190 290904525 /nfs/dbraw/zinc/90/45/25/290904525.db2.gz DANZDSKFOPOJCC-UHFFFAOYSA-N -1 0 318.281 2.338 1 0 biogenic,in-vitro DEAFRM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1coc(C(N)=O)c1 ZINC000004176285 181082067 /nfs/dbraw/zinc/08/20/67/181082067.db2.gz CUIMYXPZSQZRKW-UHFFFAOYSA-N -1 0 314.750 2.141 1 0 DEAFRM COc1ccc(CNC(=O)[C@H]2CC(C)=CC[C@H]2C(=O)[O-])cc1 ZINC000006732382 181379179 /nfs/dbraw/zinc/37/91/79/181379179.db2.gz OQLOBTWJWMWXTH-CABCVRRESA-N -1 0 303.358 2.369 3 0 DEAFRM C[C@H]1CC=C(N(C)c2ccccc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000100790406 193804627 /nfs/dbraw/zinc/80/46/27/193804627.db2.gz MHSUIEBXDIWSGY-NSHDSACASA-N -1 0 311.341 2.384 1 0 DEAFRM