smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[N-]C(=O)Cc1ccc(O)c(O)c1 675067855 537776891 /nfs/dbraw/zinc/77/68/91/537776891.db2.gz OHNBQAQNRWASPB-UHFFFAOYSA-N -1 3 197.190 0.318 10 10 ACCEHM COC(=O)c1c(O)cc([O-])c(O)c1C 14814512 572022327 /nfs/dbraw/zinc/02/23/27/572022327.db2.gz HWXPCMNUNHGSPT-UHFFFAOYSA-N -1 3 198.174 0.898 10 10 ACCEHM [NH3+][C@@]1(C(=O)[O-])CCc2cccc([O-])c21 104678691 573170910 /nfs/dbraw/zinc/17/09/10/573170910.db2.gz CIQUKSYUQKAJLR-JTQLQIEISA-N -1 3 193.202 0.577 10 10 ACCEHM CNCC(=O)c1cc(C)c([O-])c(O)c1 238321862 573227678 /nfs/dbraw/zinc/22/76/78/573227678.db2.gz HIOASSYQOCYVOD-UHFFFAOYSA-N -1 3 195.218 0.808 10 10 ACCEHM [O-]c1ccccc1CNO 82837383 573227784 /nfs/dbraw/zinc/22/77/84/573227784.db2.gz SZZPZKILRJMMOG-UHFFFAOYSA-N -1 3 139.154 0.871 10 10 ACCEHM NOCCc1c(F)ccc(O)c1[O-] 257976987 573240554 /nfs/dbraw/zinc/24/05/54/573240554.db2.gz DHUUAVRWCUCCOY-UHFFFAOYSA-N -1 3 187.170 0.670 10 10 ACCEHM [O-]c1cccc(O)c1CNO 257994897 573288033 /nfs/dbraw/zinc/28/80/33/573288033.db2.gz LBDKOCPDGNZILU-UHFFFAOYSA-N -1 3 155.153 0.577 10 10 ACCEHM O=C1CCN[C@@H]1c1ccccc1[O-] 107165486 573396079 /nfs/dbraw/zinc/39/60/79/573396079.db2.gz JWVYHHFLUPWMJE-SNVBAGLBSA-N -1 3 177.203 0.996 10 10 ACCEHM CONCc1ccc(O)c([O-])c1F 258019085 573414635 /nfs/dbraw/zinc/41/46/35/573414635.db2.gz HZMNBESVTWCFHW-UHFFFAOYSA-N -1 3 187.170 0.888 10 10 ACCEHM CONCc1ccc([O-])c(O)c1F 258019085 573414640 /nfs/dbraw/zinc/41/46/40/573414640.db2.gz HZMNBESVTWCFHW-UHFFFAOYSA-N -1 3 187.170 0.888 10 10 ACCEHM C[C@H]([NH3+])c1cc(C(=O)[O-])c(O)cc1[O-] 258021739 573436406 /nfs/dbraw/zinc/43/64/06/573436406.db2.gz IIBFYIBDIGBGRG-BYPYZUCNSA-N -1 3 197.190 0.816 10 10 ACCEHM O=c1ccc2c(O)cc([O-])c(O)c2o1 14776144 572022775 /nfs/dbraw/zinc/02/27/75/572022775.db2.gz WYFSVXBRHXHTMR-UHFFFAOYSA-N -1 3 194.142 0.910 10 10 ACCEHM O=c1ccc2c([O-])cc(O)c(O)c2o1 14776144 572022777 /nfs/dbraw/zinc/02/27/77/572022777.db2.gz WYFSVXBRHXHTMR-UHFFFAOYSA-N -1 3 194.142 0.910 10 10 ACCEHM [O-]c1c(O)ccc(F)c1CCO 258041939 573492471 /nfs/dbraw/zinc/49/24/71/573492471.db2.gz QICQPOPLSXQCBN-UHFFFAOYSA-N -1 3 172.155 0.772 10 10 ACCEHM Cc1cc(CON)c(F)c([O-])c1O 258053780 573535423 /nfs/dbraw/zinc/53/54/23/573535423.db2.gz KXCSGVQIVWLSFO-UHFFFAOYSA-N -1 3 187.170 0.936 10 10 ACCEHM Cc1cc([C@@H]([NH3+])C(=O)[O-])c([O-])cc1O 214870959 573368342 /nfs/dbraw/zinc/36/83/42/573368342.db2.gz DLLPPJKHWIMKMS-MRVPVSSYSA-N -1 3 197.190 0.491 10 10 ACCEHM CO[N-]C(=O)Cc1ccc(N)cc1 83116490 573409134 /nfs/dbraw/zinc/40/91/34/573409134.db2.gz RXTZLPJRHCSAFC-UHFFFAOYSA-N -1 3 180.207 0.489 10 10 ACCEHM O=C([O-])[C@H]1C[NH2+][C@H]1c1ccccc1[O-] 257820693 573472219 /nfs/dbraw/zinc/47/22/19/573472219.db2.gz FVKFRXPOXQAENI-CBAPKCEASA-N -1 3 193.202 0.737 10 10 ACCEHM O=C([O-])[C@H]1C[NH2+][C@@H]1c1ccccc1[O-] 257820694 573472587 /nfs/dbraw/zinc/47/25/87/573472587.db2.gz FVKFRXPOXQAENI-IONNQARKSA-N -1 3 193.202 0.737 10 10 ACCEHM N[C@@](CF)(C(=O)[O-])c1ccccc1O 257821674 573508123 /nfs/dbraw/zinc/50/81/23/573508123.db2.gz DOVZCTFIWPTUQL-SECBINFHSA-N -1 3 199.181 0.600 10 10 ACCEHM CN1N[C@H](c2ccccc2[O-])CC1=O 257826784 573522203 /nfs/dbraw/zinc/52/22/03/573522203.db2.gz HPZXNWJBVBSXDQ-QMMMGPOBSA-N -1 3 192.218 0.800 10 10 ACCEHM CN1N[C@@H](c2ccccc2[O-])CC1=O 257826783 573522335 /nfs/dbraw/zinc/52/23/35/573522335.db2.gz HPZXNWJBVBSXDQ-MRVPVSSYSA-N -1 3 192.218 0.800 10 10 ACCEHM Cc1cc(O)c(C=O)c([O-])c1O 75555647 573614136 /nfs/dbraw/zinc/61/41/36/573614136.db2.gz BATFCETZIPDVPP-UHFFFAOYSA-N -1 3 168.148 0.924 10 10 ACCEHM [O-]c1ccc2c(c1CNO)OCO2 258072751 573634778 /nfs/dbraw/zinc/63/47/78/573634778.db2.gz MJKDFYLRUYEUHG-UHFFFAOYSA-N -1 3 183.163 0.600 10 10 ACCEHM [O-]c1cc2c(cc1CNO)COC2 258086516 573696314 /nfs/dbraw/zinc/69/63/14/573696314.db2.gz WIFFTZDVCIXSAG-UHFFFAOYSA-N -1 3 181.191 0.901 10 10 ACCEHM CONCc1cc([O-])c(O)c(F)c1 258088230 573696678 /nfs/dbraw/zinc/69/66/78/573696678.db2.gz NWEVLDHWFPJFJF-UHFFFAOYSA-N -1 3 187.170 0.888 10 10 ACCEHM CONCc1cc(O)c([O-])c(F)c1 258088230 573696684 /nfs/dbraw/zinc/69/66/84/573696684.db2.gz NWEVLDHWFPJFJF-UHFFFAOYSA-N -1 3 187.170 0.888 10 10 ACCEHM COc1cccc([O-])c1CNO 258096119 573711211 /nfs/dbraw/zinc/71/12/11/573711211.db2.gz XIHLUZGYGLYFFT-UHFFFAOYSA-N -1 3 169.180 0.880 10 10 ACCEHM C[C@]([NH3+])(C(=O)[O-])c1ccc(O)cc1[O-] 238489100 573736435 /nfs/dbraw/zinc/73/64/35/573736435.db2.gz QYYCMLKLEWQKJK-SECBINFHSA-N -1 3 197.190 0.356 10 10 ACCEHM Cc1cc(O)c([C@H](N)C(=O)[O-])cc1O 258126437 573772408 /nfs/dbraw/zinc/77/24/08/573772408.db2.gz RANHWTZFJGZXRG-QMMMGPOBSA-N -1 3 197.190 0.491 10 10 ACCEHM Cc1cc(O)c([C@@H](N)C(=O)[O-])cc1O 258126434 573774949 /nfs/dbraw/zinc/77/49/49/573774949.db2.gz RANHWTZFJGZXRG-MRVPVSSYSA-N -1 3 197.190 0.491 10 10 ACCEHM Cc1ccc2c(c1)[N-]C(=O)C(=O)C2=O 238512467 573776377 /nfs/dbraw/zinc/77/63/77/573776377.db2.gz PJJLJALBHHCKBV-UHFFFAOYSA-N -1 3 189.170 0.699 10 10 ACCEHM NCc1cc(O)c(C(=O)[O-])s1 84228183 573799368 /nfs/dbraw/zinc/79/93/68/573799368.db2.gz CWWMCRSGUOWPDU-UHFFFAOYSA-N -1 3 173.193 0.611 10 10 ACCEHM COc1cc([O-])c(CNO)c(OC)c1 214964829 573802729 /nfs/dbraw/zinc/80/27/29/573802729.db2.gz YIUAUUZGBLMCRG-UHFFFAOYSA-N -1 3 199.206 0.888 10 10 ACCEHM Cn1c(=O)n(C)c2c([O-])c(O)ccc21 238525634 573824778 /nfs/dbraw/zinc/82/47/78/573824778.db2.gz NJDJWMWVENYXGD-UHFFFAOYSA-N -1 3 194.190 0.288 10 10 ACCEHM Cc1cc(F)cc(CNN)c1[O-] 238527820 573829541 /nfs/dbraw/zinc/82/95/41/573829541.db2.gz RLQYWOVRRGDCRS-UHFFFAOYSA-N -1 3 170.187 0.803 10 10 ACCEHM Cn1ncc2ccc(O)c(=O)c-2c1[O-] 238533408 573835015 /nfs/dbraw/zinc/83/50/15/573835015.db2.gz YJCLTCXTAXLPAA-UHFFFAOYSA-N -1 3 192.174 0.345 10 10 ACCEHM Cc1cccc([C@](C)([NH3+])C(=O)[O-])c1[O-] 238547818 573861436 /nfs/dbraw/zinc/86/14/36/573861436.db2.gz IEOCMMHULJJPLK-JTQLQIEISA-N -1 3 195.218 0.959 10 10 ACCEHM CNCC(=O)c1c(F)ccc(O)c1[O-] 258185668 573942508 /nfs/dbraw/zinc/94/25/08/573942508.db2.gz RGMDMVXFYXAEEE-UHFFFAOYSA-N -1 3 199.181 0.639 10 10 ACCEHM C[C@]([NH3+])(C(=O)[O-])c1ccccc1[O-] 104397474 573972794 /nfs/dbraw/zinc/97/27/94/573972794.db2.gz DLNZMVLBTGOBCW-SECBINFHSA-N -1 3 181.191 0.651 10 10 ACCEHM Cc1ccc([C@@](C)([NH3+])C(=O)[O-])c([O-])c1 104480946 573998200 /nfs/dbraw/zinc/99/82/00/573998200.db2.gz AJIDYNNJVAVTGF-SNVBAGLBSA-N -1 3 195.218 0.959 10 10 ACCEHM Cc1c(F)ccc([O-])c1[C@@H]([NH3+])C(=O)[O-] 104487672 574003800 /nfs/dbraw/zinc/00/38/00/574003800.db2.gz JXRYAPWZSAHCHW-MRVPVSSYSA-N -1 3 199.181 0.924 10 10 ACCEHM Cc1c(O)c([O-])c(O)c2c1C(=O)OC2 14815026 560226576 /nfs/dbraw/zinc/22/65/76/560226576.db2.gz RABLYBQDMDORFH-UHFFFAOYSA-N -1 3 196.158 0.782 10 10 biogenic,in-vitro ACCEHM Cc1ccc([C@@H]([NH3+])C(=O)[O-])c([O-])c1O 213998733 571700136 /nfs/dbraw/zinc/70/01/36/571700136.db2.gz ZBEBQRZMSBMDBA-ZCFIWIBFSA-N -1 3 197.190 0.491 10 10 ACCEHM Cc1ccc([C@H]([NH3+])C(=O)[O-])c([O-])c1O 213998681 571702026 /nfs/dbraw/zinc/70/20/26/571702026.db2.gz ZBEBQRZMSBMDBA-LURJTMIESA-N -1 3 197.190 0.491 10 10 ACCEHM C[C@]([NH3+])(C(=O)[O-])c1cc(O)ccc1[O-] 205020532 571749536 /nfs/dbraw/zinc/74/95/36/571749536.db2.gz NFPMVLYCHLFHTL-SECBINFHSA-N -1 3 197.190 0.356 10 10 ACCEHM C[C@H]1CC(=C[O-])C(=O)O1 205903576 571765386 /nfs/dbraw/zinc/76/53/86/571765386.db2.gz HGECVEUOGLVVSV-MXFQXMHVSA-N -1 3 128.127 0.764 10 10 ACCEHM N[C@H]1CCc2c(ccc([O-])c2O)C1=O 39212982 571910484 /nfs/dbraw/zinc/91/04/84/571910484.db2.gz RRGKSTVSQAKEHY-ZETCQYMHSA-N -1 3 193.202 0.554 10 10 ACCEHM [N-]=[N+]=NCc1n[n-]nc1CO 9460561 571911844 /nfs/dbraw/zinc/91/18/44/571911844.db2.gz XVBGFUFXFWZDQQ-UHFFFAOYSA-N -1 3 154.133 0.107 10 10 ACCEHM COC(=O)[C@@H](N)c1ccc(O)cc1[O-] 31352127 571944518 /nfs/dbraw/zinc/94/45/18/571944518.db2.gz HFLFOKWCOBDTCH-QMMMGPOBSA-N -1 3 197.190 0.271 10 10 ACCEHM COC(=O)[C@H](N)c1ccc(O)cc1[O-] 31352129 571947102 /nfs/dbraw/zinc/94/71/02/571947102.db2.gz HFLFOKWCOBDTCH-MRVPVSSYSA-N -1 3 197.190 0.271 10 10 ACCEHM COC(=O)C(=C[O-])SC 139619416 571953415 /nfs/dbraw/zinc/95/34/15/571953415.db2.gz FONCNASJEUIDPE-ARJAWSKDSA-N -1 3 148.183 0.922 10 10 ACCEHM COc1cc(CO)c(C=O)c([O-])c1O 32234119 571973138 /nfs/dbraw/zinc/97/31/38/571973138.db2.gz FNNYBAIDXSEBOY-UHFFFAOYSA-N -1 3 198.174 0.411 10 10 ACCEHM Nc1nonc1N=Nc1no[n-]c1=O 33835982 572038090 /nfs/dbraw/zinc/03/80/90/572038090.db2.gz HTBSAVNMBMLHFK-VOTSOKGWSA-N -1 3 197.114 0.156 10 10 ACCEHM CN(N)Cc1ccccc1[O-] 19168820 572179335 /nfs/dbraw/zinc/17/93/35/572179335.db2.gz RXPWVQTZHIFHTC-UHFFFAOYSA-N -1 3 152.197 0.698 10 10 ACCEHM CN[C@@H](C(N)=O)c1cc(F)ccc1[O-] 234415050 572209885 /nfs/dbraw/zinc/20/98/85/572209885.db2.gz JSPXKZFGITYARV-MRVPVSSYSA-N -1 3 198.197 0.277 10 10 ACCEHM CN[C@H](C(N)=O)c1cc(F)ccc1[O-] 234469103 572553523 /nfs/dbraw/zinc/55/35/23/572553523.db2.gz JSPXKZFGITYARV-QMMMGPOBSA-N -1 3 198.197 0.277 10 10 ACCEHM O=C(OCCO)c1cc([O-])cs1 308073497 572607634 /nfs/dbraw/zinc/60/76/34/572607634.db2.gz BSCQNTRDMYSOAH-UHFFFAOYSA-N -1 3 188.204 0.603 10 10 ACCEHM O=C([O-])C[NH2+]Cc1cc(F)ccc1[O-] 236433044 572702213 /nfs/dbraw/zinc/70/22/13/572702213.db2.gz LVASBXYXZABDOG-UHFFFAOYSA-N -1 3 199.181 0.706 10 10 ACCEHM CON=Nc1c[nH]c(=O)[n-]c1=O 307888681 572733735 /nfs/dbraw/zinc/73/37/35/572733735.db2.gz FEPCGLNPALWQAA-UHFFFAOYSA-N -1 3 170.128 0.533 10 10 ACCEHM COc1cc(C=O)c(C=O)c([O-])c1O 196693505 572808391 /nfs/dbraw/zinc/80/83/91/572808391.db2.gz LPFVUUWMBZFFGG-UHFFFAOYSA-N -1 3 196.158 0.731 10 10 ACCEHM CC(=O)Nc1cc(O)c([O-])c(C=O)c1 214782827 572876048 /nfs/dbraw/zinc/87/60/48/572876048.db2.gz QRARXJGQDVWFJR-UHFFFAOYSA-N -1 3 195.174 0.869 10 10 ACCEHM Cc1c(N=N)[nH]c(=O)[n-]c1=O 113547983 573010624 /nfs/dbraw/zinc/01/06/24/573010624.db2.gz WFUHGIROSHJMKS-UHFFFAOYSA-N -1 3 154.129 0.034 10 10 ACCEHM CNC(=O)c1ccc([O-])c(O)c1 113590188 573018373 /nfs/dbraw/zinc/01/83/73/573018373.db2.gz NMBYVXHSIULPLO-UHFFFAOYSA-N -1 3 167.164 0.457 10 10 ACCEHM [O-]c1cc2ncn(CCO)c2cc1O 77019105 573044178 /nfs/dbraw/zinc/04/41/78/573044178.db2.gz NYVHEZDMFLAMBQ-UHFFFAOYSA-N -1 3 194.190 0.440 10 10 ACCEHM [O-]c1cc2c(cc1O)ncn2CCO 77019105 573044182 /nfs/dbraw/zinc/04/41/82/573044182.db2.gz NYVHEZDMFLAMBQ-UHFFFAOYSA-N -1 3 194.190 0.440 10 10 ACCEHM [O-]c1cc(O)c(O)c(CO)c1Cl 257953938 573116440 /nfs/dbraw/zinc/11/64/40/573116440.db2.gz BFOHXCMNQLMOFN-UHFFFAOYSA-N -1 3 190.582 0.949 10 10 ACCEHM [O-]c1c(O)ccc(CCO)c1F 257950308 573129666 /nfs/dbraw/zinc/12/96/66/573129666.db2.gz FQHRIKWWMVQTAO-UHFFFAOYSA-N -1 3 172.155 0.772 10 10 ACCEHM CONCc1c([O-])ccc2c1OCO2 257951753 573133873 /nfs/dbraw/zinc/13/38/73/573133873.db2.gz BAOPZVFVSSOUMQ-UHFFFAOYSA-N -1 3 197.190 0.772 10 10 ACCEHM CC(=O)[C@H](N)c1ccccc1[O-] 104664116 573143708 /nfs/dbraw/zinc/14/37/08/573143708.db2.gz JKKDZOTVEYQUND-VIFPVBQESA-N -1 3 165.192 0.981 10 10 ACCEHM CC(=O)[C@@H](N)c1ccccc1[O-] 104664122 573145083 /nfs/dbraw/zinc/14/50/83/573145083.db2.gz JKKDZOTVEYQUND-SECBINFHSA-N -1 3 165.192 0.981 10 10 ACCEHM C[C@@]([NH3+])(C(=O)[O-])c1ccccc1[O-] 104670307 573160586 /nfs/dbraw/zinc/16/05/86/573160586.db2.gz DLNZMVLBTGOBCW-VIFPVBQESA-N -1 3 181.191 0.651 10 10 ACCEHM [O-]c1ccccc1[C@@H]1CCNN1 258563952 573166289 /nfs/dbraw/zinc/16/62/89/573166289.db2.gz QVQKOIFSKXWQQM-QMMMGPOBSA-N -1 3 164.208 0.931 10 10 ACCEHM [O-]c1ccccc1[C@H]1CCNN1 258563950 573169310 /nfs/dbraw/zinc/16/93/10/573169310.db2.gz QVQKOIFSKXWQQM-MRVPVSSYSA-N -1 3 164.208 0.931 10 10 ACCEHM [NH3+][C@@H]1COc2cc(C(=O)[O-])cc([O-])c21 104678992 573171319 /nfs/dbraw/zinc/17/13/19/573171319.db2.gz YWOFZKKVBWJVTI-RXMQYKEDSA-N -1 3 195.174 0.483 10 10 ACCEHM [NH3+][C@]1(C(=O)[O-])CCc2cccc([O-])c21 104678693 573174450 /nfs/dbraw/zinc/17/44/50/573174450.db2.gz CIQUKSYUQKAJLR-SNVBAGLBSA-N -1 3 193.202 0.577 10 10 ACCEHM [NH3+][C@H]1COc2cc(C(=O)[O-])cc([O-])c21 104678329 573174630 /nfs/dbraw/zinc/17/46/30/573174630.db2.gz YWOFZKKVBWJVTI-YFKPBYRVSA-N -1 3 195.174 0.483 10 10 ACCEHM [O-]c1cc(CNO)cc(F)c1O 257963132 573190544 /nfs/dbraw/zinc/19/05/44/573190544.db2.gz HDCMFYGPHBCIAC-UHFFFAOYSA-N -1 3 173.143 0.716 10 10 ACCEHM [O-]c1c(O)cc(CNO)cc1F 257963132 573190548 /nfs/dbraw/zinc/19/05/48/573190548.db2.gz HDCMFYGPHBCIAC-UHFFFAOYSA-N -1 3 173.143 0.716 10 10 ACCEHM COC(=O)[N-]C(=O)CN=[N+]=[N-] 104702402 573203686 /nfs/dbraw/zinc/20/36/86/573203686.db2.gz RHBOSUCFDJHHRE-UHFFFAOYSA-N -1 3 158.117 0.179 10 10 ACCEHM NCC(=O)c1c(F)ccc(O)c1[O-] 257969010 573203745 /nfs/dbraw/zinc/20/37/45/573203745.db2.gz CQBAMUAJDXKDOH-UHFFFAOYSA-N -1 3 185.154 0.378 10 10 ACCEHM [O-]c1cc(F)c(O)cc1CNO 257974497 573215660 /nfs/dbraw/zinc/21/56/60/573215660.db2.gz IUUHWVXPUGZTCO-UHFFFAOYSA-N -1 3 173.143 0.716 10 10 ACCEHM COC(=O)c1c(C)cc([O-])c(O)c1O 238320912 573224549 /nfs/dbraw/zinc/22/45/49/573224549.db2.gz HXFDPVWYULEDDI-UHFFFAOYSA-N -1 3 198.174 0.898 10 10 ACCEHM CNCC(=O)c1ccc([O-])c(O)c1C 238322147 573230607 /nfs/dbraw/zinc/23/06/07/573230607.db2.gz FFPBDHKKHSDZDF-UHFFFAOYSA-N -1 3 195.218 0.808 10 10 ACCEHM Cc1cccc([O-])c1C[NH2+]CC(=O)[O-] 215509534 573260259 /nfs/dbraw/zinc/26/02/59/573260259.db2.gz JDLWLELZJBKPNI-UHFFFAOYSA-N -1 3 195.218 0.875 10 10 ACCEHM OC(C=S)=C[S-] 117669803 573356876 /nfs/dbraw/zinc/35/68/76/573356876.db2.gz BQISKEANKJYXFT-UHFFFAOYSA-N -1 3 120.198 0.347 10 10 ACCEHM CONCc1c([O-])cccc1O 258015682 573374678 /nfs/dbraw/zinc/37/46/78/573374678.db2.gz NKTWNGJPMISJAU-UHFFFAOYSA-N -1 3 169.180 0.749 10 10 ACCEHM COC(=O)c1cc(O)c([O-])cc1OC 238372405 573378264 /nfs/dbraw/zinc/37/82/64/573378264.db2.gz IBNPUZYRTJYLDC-UHFFFAOYSA-N -1 3 198.174 0.893 10 10 ACCEHM O=C1CCN[C@H]1c1ccccc1[O-] 107165488 573393234 /nfs/dbraw/zinc/39/32/34/573393234.db2.gz JWVYHHFLUPWMJE-JTQLQIEISA-N -1 3 177.203 0.996 10 10 ACCEHM [O-]c1c(F)ccc(CCO)c1O 258020205 573394441 /nfs/dbraw/zinc/39/44/41/573394441.db2.gz NZWSBJBFPRXUJX-UHFFFAOYSA-N -1 3 172.155 0.772 10 10 ACCEHM C[C@@H]([NH3+])c1cc(C(=O)[O-])c(O)cc1[O-] 258021742 573436711 /nfs/dbraw/zinc/43/67/11/573436711.db2.gz IIBFYIBDIGBGRG-SCSAIBSYSA-N -1 3 197.190 0.816 10 10 ACCEHM O=c1ccc2ccc(O)c([O-])c2[nH]1 135735527 573436763 /nfs/dbraw/zinc/43/67/63/573436763.db2.gz XUAVKWHEBZJRBZ-UHFFFAOYSA-N -1 3 177.159 0.939 10 10 ACCEHM C[C@@]([NH3+])(C(=O)[O-])c1ccc(N)cc1[O-] 238415449 573484921 /nfs/dbraw/zinc/48/49/21/573484921.db2.gz ARRUNEAIWWECRE-VIFPVBQESA-N -1 3 196.206 0.233 10 10 ACCEHM C[C@@]([NH3+])(C(=O)[O-])c1ccc(O)cc1[O-] 238415839 573485014 /nfs/dbraw/zinc/48/50/14/573485014.db2.gz QYYCMLKLEWQKJK-VIFPVBQESA-N -1 3 197.190 0.356 10 10 ACCEHM C[C@@]([NH3+])(C(=O)[O-])c1cccc(O)c1[O-] 238416714 573488148 /nfs/dbraw/zinc/48/81/48/573488148.db2.gz JKNWTSGNEAXQNA-VIFPVBQESA-N -1 3 197.190 0.356 10 10 ACCEHM Cc1cc(F)cc([C@@H]([NH3+])C(=O)[O-])c1[O-] 107367406 573549070 /nfs/dbraw/zinc/54/90/70/573549070.db2.gz DOCONIAAOBTJJE-SSDOTTSWSA-N -1 3 199.181 0.924 10 10 ACCEHM O=C1NC[C@@H](c2cccc(F)c2[O-])N1 95690445 573554145 /nfs/dbraw/zinc/55/41/45/573554145.db2.gz NWSLHSBOVAMPGF-ZETCQYMHSA-N -1 3 196.181 0.885 10 10 ACCEHM COc1c([O-])c(O)cc(C=O)c1O 238432543 573566565 /nfs/dbraw/zinc/56/65/65/573566565.db2.gz XFMRXBJXGKHJTP-UHFFFAOYSA-N -1 3 184.147 0.625 10 10 ACCEHM Nc1nc(-c2ccc([O-])c(O)c2)no1 236363124 573571509 /nfs/dbraw/zinc/57/15/09/573571509.db2.gz PYLLRKFTKQAUMF-UHFFFAOYSA-N -1 3 193.162 0.730 10 10 ACCEHM Cc1cc(C(=O)CN)c(F)c(O)c1[O-] 258071632 573605146 /nfs/dbraw/zinc/60/51/46/573605146.db2.gz IDVGIWCINCWQAH-UHFFFAOYSA-N -1 3 199.181 0.687 10 10 ACCEHM CN1CCc2cc([O-])c(O)cc2C1=O 224409936 573619660 /nfs/dbraw/zinc/61/96/60/573619660.db2.gz NLANIRHHBOWKQZ-UHFFFAOYSA-N -1 3 193.202 0.726 10 10 ACCEHM CN1Cc2c(ccc(O)c2[O-])[C@@H](O)C1 75597653 573639367 /nfs/dbraw/zinc/63/93/67/573639367.db2.gz FWPICBDMGQLSKN-VIFPVBQESA-N -1 3 195.218 0.577 10 10 ACCEHM O=C1CN[C@@H](c2ccccc2[O-])C1 258838792 573651145 /nfs/dbraw/zinc/65/11/45/573651145.db2.gz JSWFUFMJKDLLSP-SECBINFHSA-N -1 3 177.203 0.996 10 10 ACCEHM O=C1CN[C@H](c2ccccc2[O-])C1 258838795 573651228 /nfs/dbraw/zinc/65/12/28/573651228.db2.gz JSWFUFMJKDLLSP-VIFPVBQESA-N -1 3 177.203 0.996 10 10 ACCEHM NOCc1ccc(F)c(O)c1[O-] 258084461 573660673 /nfs/dbraw/zinc/66/06/73/573660673.db2.gz VZXPUJMFFVMSON-UHFFFAOYSA-N -1 3 173.143 0.627 10 10 ACCEHM NOCCc1ccc(O)c([O-])c1F 258075672 573669983 /nfs/dbraw/zinc/66/99/83/573669983.db2.gz MPFVVQBBOKDHBY-UHFFFAOYSA-N -1 3 187.170 0.670 10 10 ACCEHM NOCc1cc([O-])c(O)c(F)c1 258092946 573683518 /nfs/dbraw/zinc/68/35/18/573683518.db2.gz WZFRFPWTCGPIHN-UHFFFAOYSA-N -1 3 173.143 0.627 10 10 ACCEHM NOCc1cc(O)c([O-])c(F)c1 258092946 573683522 /nfs/dbraw/zinc/68/35/22/573683522.db2.gz WZFRFPWTCGPIHN-UHFFFAOYSA-N -1 3 173.143 0.627 10 10 ACCEHM Cc1ccc(CNO)c([O-])c1O 258086502 573693965 /nfs/dbraw/zinc/69/39/65/573693965.db2.gz WHMSSKMBSDPCGB-UHFFFAOYSA-N -1 3 169.180 0.885 10 10 ACCEHM C[C@]([NH3+])(C(=O)[O-])c1ccc(N)cc1[O-] 238488821 573734397 /nfs/dbraw/zinc/73/43/97/573734397.db2.gz ARRUNEAIWWECRE-SECBINFHSA-N -1 3 196.206 0.233 10 10 ACCEHM C[C@]([NH3+])(C(=O)[O-])c1cccc(O)c1[O-] 238489811 573736783 /nfs/dbraw/zinc/73/67/83/573736783.db2.gz JKNWTSGNEAXQNA-SECBINFHSA-N -1 3 197.190 0.356 10 10 ACCEHM [O-]c1cc(CCO)cc(F)c1O 258102051 573742067 /nfs/dbraw/zinc/74/20/67/573742067.db2.gz XYGRAMHKXYEICZ-UHFFFAOYSA-N -1 3 172.155 0.772 10 10 ACCEHM O=C([O-])[C@@H]1C[C@H](c2ccccc2[O-])[NH2+]1 257880282 573813593 /nfs/dbraw/zinc/81/35/93/573813593.db2.gz VIOVLAYLTCRTON-SFYZADRCSA-N -1 3 193.202 0.880 10 10 ACCEHM O=C([O-])[C@H]1C[C@@H](c2ccccc2[O-])[NH2+]1 257880279 573817041 /nfs/dbraw/zinc/81/70/41/573817041.db2.gz VIOVLAYLTCRTON-JGVFFNPUSA-N -1 3 193.202 0.880 10 10 ACCEHM O=C([O-])[C@H]1C[C@H](c2ccccc2[O-])[NH2+]1 257880273 573817291 /nfs/dbraw/zinc/81/72/91/573817291.db2.gz VIOVLAYLTCRTON-HTQZYQBOSA-N -1 3 193.202 0.880 10 10 ACCEHM O=Cc1cc(CO)c([O-])c(O)c1O 225018015 573818151 /nfs/dbraw/zinc/81/81/51/573818151.db2.gz KDQWPTMJKMWGCX-UHFFFAOYSA-N -1 3 184.147 0.108 10 10 ACCEHM C[NH2+]Cc1ccc(C(=O)[O-])cc1[O-] 258147490 573818751 /nfs/dbraw/zinc/81/87/51/573818751.db2.gz PAUDYPBMNLOKII-UHFFFAOYSA-N -1 3 181.191 0.810 10 10 ACCEHM [O-]c1c(O)cccc1CNC1COC1 87194849 573819770 /nfs/dbraw/zinc/81/97/70/573819770.db2.gz LQPWQQJWFGXRSZ-UHFFFAOYSA-N -1 3 195.218 0.586 10 10 ACCEHM NOCCc1ccc(F)c([O-])c1O 258153095 573836542 /nfs/dbraw/zinc/83/65/42/573836542.db2.gz UKYWIYBNSKIULD-UHFFFAOYSA-N -1 3 187.170 0.670 10 10 ACCEHM CC(=O)[C@@H](N)c1c([O-])cccc1CO 238140951 573837234 /nfs/dbraw/zinc/83/72/34/573837234.db2.gz WQSJSWQZCKHADM-SNVBAGLBSA-N -1 3 195.218 0.473 10 10 ACCEHM Cc1cccc([O-])c1[C@](C)([NH3+])C(=O)[O-] 238537286 573843730 /nfs/dbraw/zinc/84/37/30/573843730.db2.gz FICPAAPLLIYTRG-JTQLQIEISA-N -1 3 195.218 0.959 10 10 ACCEHM Cc1cccc([O-])c1[C@@H]([NH3+])C(=O)[O-] 238535850 573844723 /nfs/dbraw/zinc/84/47/23/573844723.db2.gz FWRFATRPTBMCSL-MRVPVSSYSA-N -1 3 181.191 0.785 10 10 ACCEHM Cc1cccc([O-])c1[C@@](C)([NH3+])C(=O)[O-] 238536576 573844866 /nfs/dbraw/zinc/84/48/66/573844866.db2.gz FICPAAPLLIYTRG-SNVBAGLBSA-N -1 3 195.218 0.959 10 10 ACCEHM Cc1cccc([O-])c1[C@H]([NH3+])C(=O)[O-] 238536710 573845437 /nfs/dbraw/zinc/84/54/37/573845437.db2.gz FWRFATRPTBMCSL-QMMMGPOBSA-N -1 3 181.191 0.785 10 10 ACCEHM CN[C@H](C(=O)OC)c1ccccc1[O-] 130272064 573893120 /nfs/dbraw/zinc/89/31/20/573893120.db2.gz KJMZGZWVBKDLDX-VIFPVBQESA-N -1 3 195.218 0.826 10 10 ACCEHM CN[C@@H](C(=O)OC)c1ccccc1[O-] 130272280 573893162 /nfs/dbraw/zinc/89/31/62/573893162.db2.gz KJMZGZWVBKDLDX-SECBINFHSA-N -1 3 195.218 0.826 10 10 ACCEHM CC(=O)[C@H](N)c1c([O-])cccc1CO 238196593 573934768 /nfs/dbraw/zinc/93/47/68/573934768.db2.gz WQSJSWQZCKHADM-JTQLQIEISA-N -1 3 195.218 0.473 10 10 ACCEHM CNCC(=O)c1cc(O)c([O-])c(F)c1 258185549 573943689 /nfs/dbraw/zinc/94/36/89/573943689.db2.gz RCUXVLKZIBIEOH-UHFFFAOYSA-N -1 3 199.181 0.639 10 10 ACCEHM [O-]c1ccc2c(c1CNO)COC2 257907400 573944400 /nfs/dbraw/zinc/94/44/00/573944400.db2.gz AFGDHQCXLZVPNN-UHFFFAOYSA-N -1 3 181.191 0.901 10 10 ACCEHM CC(C)C(=S)[C@@H](N)C(=O)[O-] 238205466 573949049 /nfs/dbraw/zinc/94/90/49/573949049.db2.gz ZUBITYNAURDXLX-SCSAIBSYSA-N -1 3 161.226 0.424 10 10 ACCEHM C[C@]([NH3+])(C(=O)[O-])c1c([O-])cccc1O 104451058 573981260 /nfs/dbraw/zinc/98/12/60/573981260.db2.gz VWVQZYFDSIFFRW-SECBINFHSA-N -1 3 197.190 0.356 10 10 ACCEHM Cc1ccc([C@@H]([NH3+])C(=O)[O-])c([O-])c1 82110743 573990019 /nfs/dbraw/zinc/99/00/19/573990019.db2.gz CNQIFJBUEMWDBO-MRVPVSSYSA-N -1 3 181.191 0.785 10 10 ACCEHM Cc1ccc([C@](C)([NH3+])C(=O)[O-])c([O-])c1 104480940 574001935 /nfs/dbraw/zinc/00/19/35/574001935.db2.gz AJIDYNNJVAVTGF-JTQLQIEISA-N -1 3 195.218 0.959 10 10 ACCEHM Cc1cc([O-])c([C@@H]([NH3+])C(=O)[O-])c(O)c1 104485610 574003492 /nfs/dbraw/zinc/00/34/92/574003492.db2.gz ZVQDJXRBQLQSSG-MRVPVSSYSA-N -1 3 197.190 0.491 10 10 ACCEHM Cc1c(O)c([O-])c(O)c2c1CO[C@@H]2O 7017 575189480 /nfs/dbraw/zinc/18/94/80/575189480.db2.gz GSKYCPXSDLXGEW-VIFPVBQESA-N -1 3 198.174 0.633 10 10 ACCEHM O=C(c1cc([O-])cs1)N1CCOC1 854808259 583242335 /nfs/dbraw/zinc/24/23/35/583242335.db2.gz VLQDTVACKWOZFE-UHFFFAOYSA-N -1 3 199.231 0.884 10 10 ACCEHM O=C(NC1COC1)c1cc([O-])cs1 870870582 583349274 /nfs/dbraw/zinc/34/92/74/583349274.db2.gz DUIFHZKMWGNXPS-UHFFFAOYSA-N -1 3 199.231 0.582 10 10 ACCEHM CC(=O)Oc1ccc(O)c([O-])c1O 584623747 490154153 /nfs/dbraw/zinc/15/41/53/490154153.db2.gz FBYXPHLBCOHUCD-UHFFFAOYSA-N -1 3 184.147 0.729 10 10 ACCEHM COC(=O)c1[n-]ncc1N=NN(C)C 18194163 343048404 /nfs/dbraw/zinc/04/84/04/343048404.db2.gz NZCAOGJBEDUZHZ-PKNBQFBNSA-N -1 3 197.198 0.757 10 10 ACCEHM COC(=O)c1n[n-]cc1N=NN(C)C 18194163 343048405 /nfs/dbraw/zinc/04/84/05/343048405.db2.gz NZCAOGJBEDUZHZ-PKNBQFBNSA-N -1 3 197.198 0.757 10 10 ACCEHM CC(=O)c1c(O)cc([O-])c(O)c1O 14725121 166316995 /nfs/dbraw/zinc/31/69/95/166316995.db2.gz UNTZSCLRAYBSEJ-UHFFFAOYSA-N -1 3 184.147 0.712 10 10 ACCEHM CCNC(=O)c1cc(O)c([O-])c(O)c1 40892005 167253950 /nfs/dbraw/zinc/25/39/50/167253950.db2.gz XOKXMJMMRXJDJI-UHFFFAOYSA-N -1 3 197.190 0.553 10 10 ACCEHM CCOC(=O)c1sc(N)nc1[O-] 106119773 167316267 /nfs/dbraw/zinc/31/62/67/167316267.db2.gz JXKQSIGTOYQSCH-HWKANZROSA-N -1 3 188.208 0.338 10 10 ACCEHM CCOC(=O)[C@@H](N)c1ccccc1[O-] 33992332 167352322 /nfs/dbraw/zinc/35/23/22/167352322.db2.gz UAILGNAHGQZIDN-VIFPVBQESA-N -1 3 195.218 0.955 10 10 ACCEHM CCOC(=O)[C@H](N)c1ccccc1[O-] 33992331 167359068 /nfs/dbraw/zinc/35/90/68/167359068.db2.gz UAILGNAHGQZIDN-SECBINFHSA-N -1 3 195.218 0.955 10 10 ACCEHM CCOC(=O)c1ccc([O-])c(O)c1O 33861556 167372571 /nfs/dbraw/zinc/37/25/71/167372571.db2.gz VLQVUMOCVOTYDO-UHFFFAOYSA-N -1 3 198.174 0.980 10 10 ACCEHM CNCc1cc(O)c([O-])c([N+](=O)[O-])c1 83342862 168016529 /nfs/dbraw/zinc/01/65/29/168016529.db2.gz LQBVPRUKIHXLCD-UHFFFAOYSA-N -1 3 198.178 0.725 10 10 ACCEHM C[NH2+][C@@H](C(=O)[O-])c1cc(F)ccc1[O-] 76171622 168029097 /nfs/dbraw/zinc/02/90/97/168029097.db2.gz PXNLSANHEZSYRI-MRVPVSSYSA-N -1 3 199.181 0.876 10 10 ACCEHM C[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-] 76171575 168030083 /nfs/dbraw/zinc/03/00/83/168030083.db2.gz GYKREYOUAQTEGV-MRVPVSSYSA-N -1 3 181.191 0.737 10 10 ACCEHM CN[C@@H](C)C(=O)c1ccc([O-])c(O)c1 75597663 168031114 /nfs/dbraw/zinc/03/11/14/168031114.db2.gz NIRQIFAAAYJDGZ-LURJTMIESA-N -1 3 195.218 0.888 10 10 ACCEHM C[NH2+][C@H](C(=O)[O-])c1ccccc1[O-] 76171572 168046914 /nfs/dbraw/zinc/04/69/14/168046914.db2.gz GYKREYOUAQTEGV-QMMMGPOBSA-N -1 3 181.191 0.737 10 10 ACCEHM C[NH2+][C@H](C(=O)[O-])c1cc(F)ccc1[O-] 76171619 168047865 /nfs/dbraw/zinc/04/78/65/168047865.db2.gz PXNLSANHEZSYRI-QMMMGPOBSA-N -1 3 199.181 0.876 10 10 ACCEHM CN[C@H](C)C(=O)c1ccc([O-])c(O)c1 75597666 168049393 /nfs/dbraw/zinc/04/93/93/168049393.db2.gz NIRQIFAAAYJDGZ-ZCFIWIBFSA-N -1 3 195.218 0.888 10 10 ACCEHM COC(=O)CNCc1ccccc1[O-] 19885318 168092776 /nfs/dbraw/zinc/09/27/76/168092776.db2.gz BYCXVYFNGCZEQI-UHFFFAOYSA-N -1 3 195.218 0.655 10 10 ACCEHM COc1cc(OC)c(C=O)c([O-])c1O 75600234 168239712 /nfs/dbraw/zinc/23/97/12/168239712.db2.gz ZTKDDWJONRBMNT-UHFFFAOYSA-N -1 3 198.174 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/nfs/dbraw/zinc/05/81/79/169058179.db2.gz HISBLXCPAMBVLZ-UHFFFAOYSA-N -1 3 164.164 0.985 10 10 ACCEHM Cn1cnc2cc(O)c([O-])cc21 77019093 169058181 /nfs/dbraw/zinc/05/81/81/169058181.db2.gz HISBLXCPAMBVLZ-UHFFFAOYSA-N -1 3 164.164 0.985 10 10 ACCEHM NC(=O)C[C@@H](N)c1c([O-])cccc1F 44254820 169152684 /nfs/dbraw/zinc/15/26/84/169152684.db2.gz WWKIMPALIVSSOG-ZCFIWIBFSA-N -1 3 198.197 0.407 10 10 ACCEHM NC(=O)C[C@H](N)c1c([O-])cccc1F 44254823 169154953 /nfs/dbraw/zinc/15/49/53/169154953.db2.gz WWKIMPALIVSSOG-LURJTMIESA-N -1 3 198.197 0.407 10 10 ACCEHM NC(=S)c1cc(O)c([O-])c(O)c1 83341016 169166325 /nfs/dbraw/zinc/16/63/25/169166325.db2.gz JKPKBEMZGOTLOD-UHFFFAOYSA-N -1 3 185.204 0.438 10 10 ACCEHM NCC(=O)NCc1cccc(F)c1[O-] 83342871 169175638 /nfs/dbraw/zinc/17/56/38/169175638.db2.gz WAIXPXNBAZNVJJ-UHFFFAOYSA-N -1 3 198.197 0.106 10 10 ACCEHM NC[C@@H]([NH3+])c1ccc(C(=O)[O-])cc1[O-] 72200463 169202352 /nfs/dbraw/zinc/20/23/52/169202352.db2.gz PXLRIJJYTFNEAL-SSDOTTSWSA-N -1 3 196.206 0.049 10 10 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