smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]([NH3+])c1ccc(C(=O)[O-])cc1[O-] 104528438 572996064 /nfs/dbraw/zinc/99/60/64/572996064.db2.gz CREVTCXPLSAFMM-RXMQYKEDSA-N -1 3 181.191 1.110 10 10 ADCEHM CONCc1cc(C)cc(F)c1[O-] 257951684 573134885 /nfs/dbraw/zinc/13/48/85/573134885.db2.gz AWIWNFYQFAEFDO-UHFFFAOYSA-N -1 3 185.198 1.491 10 10 ADCEHM CONCc1cc(F)cc(C)c1[O-] 257962587 573189416 /nfs/dbraw/zinc/18/94/16/573189416.db2.gz BXZIKMBBYSUDGS-UHFFFAOYSA-N -1 3 185.198 1.491 10 10 ADCEHM CC(C)c1ccc([O-])c(CNO)c1 257964556 573208366 /nfs/dbraw/zinc/20/83/66/573208366.db2.gz HHUZPGVRLWKOBJ-UHFFFAOYSA-N -1 3 181.235 1.994 10 10 ADCEHM Nc1cc(-c2cccc(O)c2[O-])on1 257974913 573223860 /nfs/dbraw/zinc/22/38/60/573223860.db2.gz DEGFLMNSHLNSSB-UHFFFAOYSA-N -1 3 192.174 1.335 10 10 ADCEHM CSC(=O)c1ccc([O-])c(O)c1 222949239 573243728 /nfs/dbraw/zinc/24/37/28/573243728.db2.gz FRDNZYZGBNYWAR-UHFFFAOYSA-N -1 3 184.216 1.601 10 10 ADCEHM CC[C@H](N)C(=O)c1ccc([O-])c(O)c1 74245098 573284734 /nfs/dbraw/zinc/28/47/34/573284734.db2.gz SRELCPJJZUFVLV-ZETCQYMHSA-N -1 3 195.218 1.018 10 10 ADCEHM CNc1nc2cc([O-])c(O)cc2s1 238325026 573294126 /nfs/dbraw/zinc/29/41/26/573294126.db2.gz ULBPMVNDQYNVPK-UHFFFAOYSA-N -1 3 196.231 1.749 10 10 ADCEHM CNc1nc2cc(O)c([O-])cc2s1 238325026 573294129 /nfs/dbraw/zinc/29/41/29/573294129.db2.gz ULBPMVNDQYNVPK-UHFFFAOYSA-N -1 3 196.231 1.749 10 10 ADCEHM CSc1cccc([O-])c1CNO 258008993 573352296 /nfs/dbraw/zinc/35/22/96/573352296.db2.gz HHGNLXNNDSFLBC-UHFFFAOYSA-N -1 3 185.248 1.593 10 10 ADCEHM COCc1cccc(CNOC)c1[O-] 258021511 573437049 /nfs/dbraw/zinc/43/70/49/573437049.db2.gz IDMAQRXUFBNODZ-UHFFFAOYSA-N -1 3 197.234 1.190 10 10 ADCEHM CC(C)ONCc1ccccc1[O-] 393521574 573460506 /nfs/dbraw/zinc/46/05/06/573460506.db2.gz QCDWHHDOUSQJSJ-UHFFFAOYSA-N -1 3 181.235 1.822 10 10 ADCEHM C[C@@H](CO)c1ccc(F)c([O-])c1O 258036248 573465159 /nfs/dbraw/zinc/46/51/59/573465159.db2.gz JNLQEOQNPQXPHX-YFKPBYRVSA-N -1 3 186.182 1.333 10 10 ADCEHM CONCc1ccccc1[O-] 75067546 573471858 /nfs/dbraw/zinc/47/18/58/573471858.db2.gz BORSLMWCRUCPAU-UHFFFAOYSA-N -1 3 153.181 1.043 10 10 ADCEHM CCn1cnc2cc([O-])c(O)cc21 45238264 572521739 /nfs/dbraw/zinc/52/17/39/572521739.db2.gz YLBKOJUVDCMRBV-UHFFFAOYSA-N -1 3 178.191 1.467 10 10 ADCEHM CCn1cnc2cc(O)c([O-])cc21 45238264 572521742 /nfs/dbraw/zinc/52/17/42/572521742.db2.gz YLBKOJUVDCMRBV-UHFFFAOYSA-N -1 3 178.191 1.467 10 10 ADCEHM CONCc1c([O-])ccc2c1COC2 258053583 573535564 /nfs/dbraw/zinc/53/55/64/573535564.db2.gz KSUSRMAZAMHPIR-UHFFFAOYSA-N -1 3 195.218 1.073 10 10 ADCEHM C[C@@H]1CCN[C@@H](c2ccccc2[O-])N1 238433944 573536525 /nfs/dbraw/zinc/53/65/25/573536525.db2.gz QYUKOTSAMODLOL-LDYMZIIASA-N -1 3 192.262 1.362 10 10 ADCEHM COc1c(F)ccc(CNO)c1[O-] 258003914 573322518 /nfs/dbraw/zinc/32/25/18/573322518.db2.gz GUQYYNSMSZHNJL-UHFFFAOYSA-N -1 3 187.170 1.019 10 10 ADCEHM COc1ccc(O)c([O-])c1F 238378536 573392489 /nfs/dbraw/zinc/39/24/89/573392489.db2.gz ROKSCDMYPAXYNN-UHFFFAOYSA-N -1 3 158.128 1.246 10 10 ADCEHM COc1ccc(C)c([O-])c1CNO 258024636 573421851 /nfs/dbraw/zinc/42/18/51/573421851.db2.gz ILCVZTOMLZFMGI-UHFFFAOYSA-N -1 3 183.207 1.188 10 10 ADCEHM CONCc1ccc(C)c(O)c1[O-] 258033199 573460193 /nfs/dbraw/zinc/46/01/93/573460193.db2.gz JBRPJCLWBUXKIQ-UHFFFAOYSA-N -1 3 183.207 1.057 10 10 ADCEHM CONCc1cc(F)ccc1[O-] 75067662 573472171 /nfs/dbraw/zinc/47/21/71/573472171.db2.gz CWQJPSHHCJFDKM-UHFFFAOYSA-N -1 3 171.171 1.182 10 10 ADCEHM C[C@@H]1CCN[C@H](c2ccccc2[O-])N1 238434340 573542293 /nfs/dbraw/zinc/54/22/93/573542293.db2.gz QYUKOTSAMODLOL-KCJUWKMLSA-N -1 3 192.262 1.362 10 10 ADCEHM C[C@H]1CCN[C@H](c2ccccc2[O-])N1 238438985 573555795 /nfs/dbraw/zinc/55/57/95/573555795.db2.gz QYUKOTSAMODLOL-KWQFWETISA-N -1 3 192.262 1.362 10 10 ADCEHM O=C1OC[C@@H]2CCCC[C@H]2C1=C[O-] 393544215 573632093 /nfs/dbraw/zinc/63/20/93/573632093.db2.gz CWLAIBWYXYYFSD-NLHCUKTESA-N -1 3 182.219 1.792 10 10 ADCEHM Cc1ccc(C2=NNCCC2)c([O-])c1 75579849 573632132 /nfs/dbraw/zinc/63/21/32/573632132.db2.gz AQOSCZQVVJMOQK-UHFFFAOYSA-N -1 3 190.246 1.788 10 10 ADCEHM C[C@@H]1COc2c(ccc([O-])c2O)C1=O 238460755 573634845 /nfs/dbraw/zinc/63/48/45/573634845.db2.gz HWCBPDPRYCPXPF-RXMQYKEDSA-N -1 3 194.186 1.309 10 10 ADCEHM O=C1OC[C@@H]2CCCC[C@@H]2C1=C[O-] 393544214 573635088 /nfs/dbraw/zinc/63/50/88/573635088.db2.gz CWLAIBWYXYYFSD-LSUQNPSCSA-N -1 3 182.219 1.792 10 10 ADCEHM Cc1cc(C=O)c([O-])c(CN(C)C)c1 75581246 573635958 /nfs/dbraw/zinc/63/59/58/573635958.db2.gz QXUMUFQEOAHANE-UHFFFAOYSA-N -1 3 193.246 1.575 10 10 ADCEHM Cc1ccc(F)c(CNO)c1[O-] 258084469 573663192 /nfs/dbraw/zinc/66/31/92/573663192.db2.gz WAJDQIRBLANQSW-UHFFFAOYSA-N -1 3 171.171 1.319 10 10 ADCEHM C[C@H](O)Cc1ccc(F)c([O-])c1O 258078105 573675504 /nfs/dbraw/zinc/67/55/04/573675504.db2.gz MTTJTZUAKDSEAU-YFKPBYRVSA-N -1 3 186.182 1.160 10 10 ADCEHM C[C@H]1CN(Cc2ccccc2[O-])CO1 238479060 573687783 /nfs/dbraw/zinc/68/77/83/573687783.db2.gz FCLGASWZFFKXSR-VIFPVBQESA-N -1 3 193.246 1.570 10 10 ADCEHM [N-]=[N+]=NCc1cnc(F)[n-]1 142922269 573724029 /nfs/dbraw/zinc/72/40/29/573724029.db2.gz UJGLGLSBDYOTCL-UHFFFAOYSA-N -1 3 141.109 1.359 10 10 ADCEHM [N-]=[N+]=NCc1c[n-]c(F)n1 142922269 573724034 /nfs/dbraw/zinc/72/40/34/573724034.db2.gz UJGLGLSBDYOTCL-UHFFFAOYSA-N -1 3 141.109 1.359 10 10 ADCEHM C[C@H](F)c1ccc([O-])c(CNO)c1 258113474 573735639 /nfs/dbraw/zinc/73/56/39/573735639.db2.gz PYADQGYTNDRYCD-LURJTMIESA-N -1 3 185.198 1.902 10 10 ADCEHM C[C@@H](F)c1ccc([O-])c(CNO)c1 258113476 573738947 /nfs/dbraw/zinc/73/89/47/573738947.db2.gz PYADQGYTNDRYCD-ZCFIWIBFSA-N -1 3 185.198 1.902 10 10 ADCEHM Cc1nc2cc(O)c([O-])cc2o1 238498285 573750434 /nfs/dbraw/zinc/75/04/34/573750434.db2.gz NTLODBOCOUQSHH-UHFFFAOYSA-N -1 3 165.148 1.547 10 10 ADCEHM Cc1nc2cc([O-])c(O)cc2o1 238498285 573750443 /nfs/dbraw/zinc/75/04/43/573750443.db2.gz NTLODBOCOUQSHH-UHFFFAOYSA-N -1 3 165.148 1.547 10 10 ADCEHM CONCc1c([O-])ccc(F)c1C 258126598 573774362 /nfs/dbraw/zinc/77/43/62/573774362.db2.gz REBQWNQJKBIQLT-UHFFFAOYSA-N -1 3 185.198 1.491 10 10 ADCEHM [O-]c1c(F)ccc(CC2(O)CC2)c1O 258126470 573774797 /nfs/dbraw/zinc/77/47/97/573774797.db2.gz RBBLYOLJUQWLHF-UHFFFAOYSA-N -1 3 198.193 1.304 10 10 ADCEHM CC[C@H]1CC(=C[O-])C(=O)O1 100208698 573778405 /nfs/dbraw/zinc/77/84/05/573778405.db2.gz SVVLJJMQINRCJG-OVCGOVNKSA-N -1 3 142.154 1.154 10 10 ADCEHM [N-]=[N+]=NC=C([O-])c1cccnc1 108433146 573792939 /nfs/dbraw/zinc/79/29/39/573792939.db2.gz NAMNJFIYPVILSQ-UHFFFAOYSA-N -1 3 162.152 1.575 10 10 ADCEHM Cc1ccc2c([O-])c(O)ccc2n1 238523490 573822736 /nfs/dbraw/zinc/82/27/36/573822736.db2.gz SLJQSCBAPBPYBS-UHFFFAOYSA-N -1 3 175.187 1.954 10 10 ADCEHM Cn1c(Cl)nc2ccc([O-])c(O)c21 238535031 573839082 /nfs/dbraw/zinc/83/90/82/573839082.db2.gz HDWDHKFPXZBIDJ-UHFFFAOYSA-N -1 3 198.609 1.638 10 10 ADCEHM Cn1c(Cl)nc2ccc(O)c([O-])c21 238535031 573839089 /nfs/dbraw/zinc/83/90/89/573839089.db2.gz HDWDHKFPXZBIDJ-UHFFFAOYSA-N -1 3 198.609 1.638 10 10 ADCEHM Cc1c([O-])c(Cl)cc(O)c1O 238535767 573844292 /nfs/dbraw/zinc/84/42/92/573844292.db2.gz UTHDCZSZPAASLP-UHFFFAOYSA-N -1 3 174.583 1.765 10 10 ADCEHM Cc1cccc([O-])c1[C@H]([NH3+])CC(=O)[O-] 238536826 573844612 /nfs/dbraw/zinc/84/46/12/573844612.db2.gz OURQBYCKBMCNPG-SSDOTTSWSA-N -1 3 195.218 1.175 10 10 ADCEHM CC(C)Oc1ccc(C=O)c([O-])c1O 238153348 573850738 /nfs/dbraw/zinc/85/07/38/573850738.db2.gz ARSJDWIFNRPRLZ-UHFFFAOYSA-N -1 3 196.202 1.698 10 10 ADCEHM Cc1c(C)c(C=O)c(O)c(O)c1[O-] 238541294 573871399 /nfs/dbraw/zinc/87/13/99/573871399.db2.gz DMIMSLQCASGTQG-UHFFFAOYSA-N -1 3 182.175 1.233 10 10 ADCEHM Nc1cc(-c2ccc([O-])c(O)c2)on1 258171171 573881044 /nfs/dbraw/zinc/88/10/44/573881044.db2.gz VWRRXOIMNMHLLI-UHFFFAOYSA-N -1 3 192.174 1.335 10 10 ADCEHM COc1cc(F)cc(CNO)c1[O-] 258179028 573910485 /nfs/dbraw/zinc/91/04/85/573910485.db2.gz WKECDGLUIPOYLZ-UHFFFAOYSA-N -1 3 187.170 1.019 10 10 ADCEHM [O-]c1c(F)ccc(C2(O)CC2)c1O 258179120 573912862 /nfs/dbraw/zinc/91/28/62/573912862.db2.gz WLXGEDSMRONKBA-UHFFFAOYSA-N -1 3 184.166 1.218 10 10 ADCEHM CC(C)C(=O)c1ccc([O-])c(O)c1O 238204376 573947450 /nfs/dbraw/zinc/94/74/50/573947450.db2.gz DUQWUMWYBGYJFS-UHFFFAOYSA-N -1 3 196.202 1.642 10 10 ADCEHM C[C@@H](O)Cc1cc([O-])c(O)c(F)c1 258191986 573967522 /nfs/dbraw/zinc/96/75/22/573967522.db2.gz XMTSXSJBYJMWAB-RXMQYKEDSA-N -1 3 186.182 1.160 10 10 ADCEHM C[C@@H]([NH3+])c1cccc(CC(=O)[O-])c1[O-] 104452650 573986023 /nfs/dbraw/zinc/98/60/23/573986023.db2.gz NKCUHRZXPZVZEU-ZCFIWIBFSA-N -1 3 195.218 1.039 10 10 ADCEHM O=C([O-])c1ccc([O-])c([C@@H]2CC[NH2+]2)c1 104461003 573989336 /nfs/dbraw/zinc/98/93/36/573989336.db2.gz LSJAEJFEQGMICA-QMMMGPOBSA-N -1 3 193.202 1.125 10 10 ADCEHM [O-]c1c(O)ccc(-c2ncc[nH]2)c1O 104467762 573990819 /nfs/dbraw/zinc/99/08/19/573990819.db2.gz GSBOKVDSCNCLME-UHFFFAOYSA-N -1 3 192.174 1.194 10 10 ADCEHM Cn1ccnc1-c1cccc(O)c1[O-] 104463564 573993043 /nfs/dbraw/zinc/99/30/43/573993043.db2.gz UYEGGWNJCNQONS-UHFFFAOYSA-N -1 3 190.202 1.498 10 10 ADCEHM C[C@]([NH3+])(CC(=O)[O-])c1ccccc1[O-] 104477073 574000762 /nfs/dbraw/zinc/00/07/62/574000762.db2.gz LHHUOMPJAWCFOJ-JTQLQIEISA-N -1 3 195.218 1.041 10 10 ADCEHM CC(=O)[C@H](N)c1ccc(Cl)cc1[O-] 104492602 574011128 /nfs/dbraw/zinc/01/11/28/574011128.db2.gz ZPNGXNFHRGXTGH-VIFPVBQESA-N -1 3 199.637 1.634 10 10 ADCEHM CC(=O)[C@H](N)c1cc(Cl)ccc1[O-] 104492617 574011185 /nfs/dbraw/zinc/01/11/85/574011185.db2.gz XBRXZRJVURPXED-VIFPVBQESA-N -1 3 199.637 1.634 10 10 ADCEHM CC(=O)[C@@H](N)c1ccc(Cl)cc1[O-] 104492609 574011303 /nfs/dbraw/zinc/01/13/03/574011303.db2.gz ZPNGXNFHRGXTGH-SECBINFHSA-N -1 3 199.637 1.634 10 10 ADCEHM CC(=O)[C@H](N)c1c([O-])ccc(F)c1C 104497320 574012084 /nfs/dbraw/zinc/01/20/84/574012084.db2.gz NPLPAOUVRXYOJK-JTQLQIEISA-N -1 3 197.209 1.429 10 10 ADCEHM CC(C)N(O)Cc1ccccc1[O-] 143791843 574032503 /nfs/dbraw/zinc/03/25/03/574032503.db2.gz YXDDYIOQHNUSHX-UHFFFAOYSA-N -1 3 181.235 1.992 10 10 ADCEHM [O-]c1c(O)cc(O)cc1Cl 896100 560178872 /nfs/dbraw/zinc/17/88/72/560178872.db2.gz GVZRJQSQNLOFNR-UHFFFAOYSA-N -1 3 160.556 1.457 10 10 in-vitro ADCEHM C[C@@H]1Cc2ccc([O-])c(O)c2C(=O)O1 13459832 560216902 /nfs/dbraw/zinc/21/69/02/560216902.db2.gz NNADFONXCWKMRA-RXMQYKEDSA-N -1 3 194.186 1.199 10 10 biogenic,in-vitro ADCEHM C[NH+](C)Cc1ccc(C(=O)[O-])cc1[O-] 108374047 1169145510 /nfs/dbraw/zinc/14/55/10/1169145510.db2.gz WGNYZUOVPZXCRC-UHFFFAOYSA-N -1 3 195.218 1.152 10 10 ADCEHM Cc1nnc(-c2cccc(O)c2[O-])o1 307201741 1169506440 /nfs/dbraw/zinc/50/64/40/1169506440.db2.gz CZHSUSMZAKMNRO-UHFFFAOYSA-N -1 3 192.174 1.456 10 10 ADCEHM CC(=O)NCc1c([O-])cccc1F 1596906288 1170772357 /nfs/dbraw/zinc/77/23/57/1170772357.db2.gz BMICWTHNFZDFMO-UHFFFAOYSA-N -1 3 183.182 1.167 10 10 ADCEHM [O-]c1cccc2c1CNC(=S)N2 214242593 571738463 /nfs/dbraw/zinc/73/84/63/571738463.db2.gz TYRGKKYFXVIFII-UHFFFAOYSA-N -1 3 180.232 1.192 10 10 ADCEHM CCOC(=N)c1cc(O)c([O-])c(O)c1 140182810 571788075 /nfs/dbraw/zinc/78/80/75/571788075.db2.gz ABLUHKFOYFHHOI-UHFFFAOYSA-N -1 3 197.190 1.165 10 10 ADCEHM Cc1cc([O-])c(CNO)c(Cl)c1 214505533 571795078 /nfs/dbraw/zinc/79/50/78/571795078.db2.gz GJUNLMGIPWCBCI-UHFFFAOYSA-N -1 3 187.626 1.833 10 10 ADCEHM Cc1ccc(Cl)c(CNO)c1[O-] 214505686 571797799 /nfs/dbraw/zinc/79/77/99/571797799.db2.gz KDNAFJRHSQFICU-UHFFFAOYSA-N -1 3 187.626 1.833 10 10 ADCEHM Cc1ccc([O-])c(CNO)c1Cl 214505613 571798063 /nfs/dbraw/zinc/79/80/63/571798063.db2.gz VFJMYXMUOWAWKW-UHFFFAOYSA-N -1 3 187.626 1.833 10 10 ADCEHM CN(C)/N=N/c1ccc([O-])cc1 3644787 571816549 /nfs/dbraw/zinc/81/65/49/571816549.db2.gz XPWWDNTYZOVORS-MDZDMXLPSA-N -1 3 165.196 1.953 10 10 ADCEHM CC1=N[C@H](c2ccccc2[O-])N(C)O1 38325167 571844229 /nfs/dbraw/zinc/84/42/29/571844229.db2.gz IOLNTQUWYVYKDV-JTQLQIEISA-N -1 3 192.218 1.686 10 10 ADCEHM CC1=N[C@@H](c2ccccc2[O-])N(C)O1 38325168 571844486 /nfs/dbraw/zinc/84/44/86/571844486.db2.gz IOLNTQUWYVYKDV-SNVBAGLBSA-N -1 3 192.218 1.686 10 10 ADCEHM CN(C)/N=N/c1cccc([O-])c1 5957212 571854570 /nfs/dbraw/zinc/85/45/70/571854570.db2.gz GRXDZXVRCJTTOU-MDZDMXLPSA-N -1 3 165.196 1.953 10 10 ADCEHM COc1ccc(Cl)c([O-])c1O 6018064 571858195 /nfs/dbraw/zinc/85/81/95/571858195.db2.gz BUZODUPRQZRQST-UHFFFAOYSA-N -1 3 174.583 1.760 10 10 ADCEHM O=[N+]([O-])/C=C\c1ccc([O-])c(O)c1 14614095 571876807 /nfs/dbraw/zinc/87/68/07/571876807.db2.gz LLJASJHXECDHOM-ARJAWSKDSA-N -1 3 181.147 1.345 10 10 ADCEHM CN(C)N=Nc1[n-]cnc1Cl 39133290 571899524 /nfs/dbraw/zinc/89/95/24/571899524.db2.gz UCUDHQNYILULDU-MDZDMXLPSA-N -1 3 173.607 1.623 10 10 ADCEHM CN(C)N=Nc1nc[n-]c1Cl 39133290 571899526 /nfs/dbraw/zinc/89/95/26/571899526.db2.gz UCUDHQNYILULDU-MDZDMXLPSA-N -1 3 173.607 1.623 10 10 ADCEHM [O-]c1c(O)cc(F)cc1Cl 39127924 571897869 /nfs/dbraw/zinc/89/78/69/571897869.db2.gz IQLRXFKHHUGYDC-UHFFFAOYSA-N -1 3 162.547 1.890 10 10 in-vitro ADCEHM [O-]c1cc(F)cc(Cl)c1O 39127924 571897872 /nfs/dbraw/zinc/89/78/72/571897872.db2.gz IQLRXFKHHUGYDC-UHFFFAOYSA-N -1 3 162.547 1.890 10 10 in-vitro ADCEHM CCOc1cc(C=O)cc(O)c1[O-] 39372261 571924181 /nfs/dbraw/zinc/92/41/81/571924181.db2.gz OWZZRUPQHSLPPI-UHFFFAOYSA-N -1 3 182.175 1.309 10 10 ADCEHM Cc1cc(O)c(Cl)c([O-])c1O 13386356 571981628 /nfs/dbraw/zinc/98/16/28/571981628.db2.gz WVEZREQTDMAFNF-UHFFFAOYSA-N -1 3 174.583 1.765 10 10 ADCEHM C[C@H]1OC(=O)c2cc(O)c([O-])c(O)c21 14815024 572022872 /nfs/dbraw/zinc/02/28/72/572022872.db2.gz AGUVVAYMPQDJDX-GSVOUGTGSA-N -1 3 196.158 1.035 10 10 in-vivo ADCEHM CCc1ccc(O)c([O-])c1F 33835505 572037594 /nfs/dbraw/zinc/03/75/94/572037594.db2.gz KPBQNVFTWFTTOW-UHFFFAOYSA-N -1 3 156.156 1.799 10 10 ADCEHM Cc1ccc(O)c([O-])c1F 34361189 572076150 /nfs/dbraw/zinc/07/61/50/572076150.db2.gz WHXIYUMPFDTPSP-UHFFFAOYSA-N -1 3 142.129 1.545 10 10 ADCEHM CCCC(=O)c1ccc([O-])c(O)c1O 34484733 572087021 /nfs/dbraw/zinc/08/70/21/572087021.db2.gz FJTVDEATKNGOFK-UHFFFAOYSA-N -1 3 196.202 1.786 10 10 ADCEHM CCc1cc([O-])c(O)cc1C(C)=O 34557177 572093791 /nfs/dbraw/zinc/09/37/91/572093791.db2.gz QSBPWPDLFQCWSD-UHFFFAOYSA-N -1 3 180.203 1.863 10 10 ADCEHM O=[N+]([O-])/C=C\c1cccc(O)c1[O-] 117169569 572420033 /nfs/dbraw/zinc/42/00/33/572420033.db2.gz POQIERHTMUIDTG-PLNGDYQASA-N -1 3 181.147 1.345 10 10 ADCEHM CC(C)(N)C(=O)c1ccc([O-])c(O)c1 74245096 572473596 /nfs/dbraw/zinc/47/35/96/572473596.db2.gz RUODFLRKMNTYEA-UHFFFAOYSA-N -1 3 195.218 1.018 10 10 ADCEHM CON[C@@H](C)c1c([O-])cccc1O 234745469 572487722 /nfs/dbraw/zinc/48/77/22/572487722.db2.gz UDOXWOLOUQMTKL-LURJTMIESA-N -1 3 183.207 1.310 10 10 ADCEHM CON[C@H](C)c1c([O-])cccc1O 234748732 572492362 /nfs/dbraw/zinc/49/23/62/572492362.db2.gz UDOXWOLOUQMTKL-ZCFIWIBFSA-N -1 3 183.207 1.310 10 10 ADCEHM Nc1conc1-c1ccc([O-])c(O)c1 74270935 572510989 /nfs/dbraw/zinc/51/09/89/572510989.db2.gz DWDRZHNYAUVIRQ-UHFFFAOYSA-N -1 3 192.174 1.335 10 10 ADCEHM Cc1nc2c([O-])c(O)ccc2[nH]1 45821020 572570318 /nfs/dbraw/zinc/57/03/18/572570318.db2.gz GXFRFJURPHUASB-UHFFFAOYSA-N -1 3 164.164 1.283 10 10 ADCEHM ClN=Nc1nc[n-]n1 307830017 572573017 /nfs/dbraw/zinc/57/30/17/572573017.db2.gz YVCRGSIUNISODB-UHFFFAOYSA-N -1 3 131.526 1.042 10 10 ADCEHM C[C@@H](NN(C)C)c1c([O-])cccc1O 235202006 572684577 /nfs/dbraw/zinc/68/45/77/572684577.db2.gz MXEZCNZWCOPWPV-SSDOTTSWSA-N -1 3 196.250 1.225 10 10 ADCEHM CCC1(CC)CC(=C[O-])C(=O)O1 307931067 572771382 /nfs/dbraw/zinc/77/13/82/572771382.db2.gz ASZYLFYSGPUYMP-SREVYHEPSA-N -1 3 170.208 1.934 10 10 ADCEHM [O-]c1c(O)cc(CO)c2ccsc12 307716066 572778537 /nfs/dbraw/zinc/77/85/37/572778537.db2.gz JRNOIWCDYFLEFV-UHFFFAOYSA-N -1 3 196.227 1.805 10 10 ADCEHM [O-]c1cc2nc3n(c2cc1O)CCC3 141638539 572790996 /nfs/dbraw/zinc/79/09/96/572790996.db2.gz OAJUENAMIGITLI-UHFFFAOYSA-N -1 3 190.202 1.394 10 10 ADCEHM O=C1O[C@@H]2CCCC[C@@H]2C1=C[O-] 307945380 572812076 /nfs/dbraw/zinc/81/20/76/572812076.db2.gz YTOLNTIVKNZDJG-BNJXCVJPSA-N -1 3 168.192 1.544 10 10 ADCEHM [N-]=[N+]=NCc1n[n-]nc1CN=[N+]=[N-] 238593763 572859498 /nfs/dbraw/zinc/85/94/98/572859498.db2.gz CRAAPZLWLQECPB-UHFFFAOYSA-N -1 3 179.147 1.425 10 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/nfs/dbraw/zinc/00/36/41/573003641.db2.gz ZUOQDFIBVLSXAC-UHFFFAOYSA-N -1 3 198.193 1.304 10 10 ADCEHM [O-]c1ccc(C(F)F)cc1CNO 258214342 573004105 /nfs/dbraw/zinc/00/41/05/573004105.db2.gz ZTXKZVXJZLVHID-UHFFFAOYSA-N -1 3 189.161 1.809 10 10 ADCEHM COc1cc(C(=O)C(C)=O)ccc1[O-] 113541196 573010416 /nfs/dbraw/zinc/01/04/16/573010416.db2.gz BCUDLMOGCPZQHY-UHFFFAOYSA-N -1 3 194.186 1.173 10 10 ADCEHM C[C@H]([NH3+])c1ccc(C(=O)[O-])cc1[O-] 104579088 573033052 /nfs/dbraw/zinc/03/30/52/573033052.db2.gz CREVTCXPLSAFMM-YFKPBYRVSA-N -1 3 181.191 1.110 10 10 ADCEHM Cc1cc(F)c([O-])c(CNO)c1 257933314 573042810 /nfs/dbraw/zinc/04/28/10/573042810.db2.gz BZAZRUVKZHROMU-UHFFFAOYSA-N -1 3 171.171 1.319 10 10 ADCEHM CCOC(=O)c1cc(O)c([O-])cc1C 238259401 573045024 /nfs/dbraw/zinc/04/50/24/573045024.db2.gz XPJYXMOETAOMOY-UHFFFAOYSA-N -1 3 196.202 1.583 10 10 ADCEHM [O-]c1ccc(CF)cc1CNO 257938144 573052070 /nfs/dbraw/zinc/05/20/70/573052070.db2.gz CQIMNWCIQALMBX-UHFFFAOYSA-N -1 3 171.171 1.341 10 10 ADCEHM CC(C)c1ccc(CNO)c([O-])c1 257936794 573054750 /nfs/dbraw/zinc/05/47/50/573054750.db2.gz CLEFEWVIYFISHI-UHFFFAOYSA-N -1 3 181.235 1.994 10 10 ADCEHM CC[C@@H]([NH3+])c1c([O-])ccc(F)c1[O-] 238269159 573074723 /nfs/dbraw/zinc/07/47/23/573074723.db2.gz DBLNCHMUTOIHSJ-ZCFIWIBFSA-N -1 3 185.198 1.647 10 10 ADCEHM CC[C@@H]([NH3+])c1cc(C(=O)[O-])ccc1[O-] 238271367 573086986 /nfs/dbraw/zinc/08/69/86/573086986.db2.gz HXVGNQWNQIBDHG-MRVPVSSYSA-N -1 3 195.218 1.500 10 10 ADCEHM Nc1cc(-c2cccc(O)c2[O-])no1 257947819 573122535 /nfs/dbraw/zinc/12/25/35/573122535.db2.gz AQJGANVPRUEYLO-UHFFFAOYSA-N -1 3 192.174 1.335 10 10 ADCEHM [O-]c1c(O)ccc(CC2(O)CC2)c1F 257951672 573133011 /nfs/dbraw/zinc/13/30/11/573133011.db2.gz AVYJOESBVNRGPD-UHFFFAOYSA-N -1 3 198.193 1.304 10 10 ADCEHM [O-]c1ccccc1[C@@H]1CCON1 258548049 573140972 /nfs/dbraw/zinc/14/09/72/573140972.db2.gz PCQHXPXNXIZYKR-QMMMGPOBSA-N -1 3 165.192 1.358 10 10 ADCEHM CC(=O)[C@H](N)c1cc(F)ccc1[O-] 104664163 573142382 /nfs/dbraw/zinc/14/23/82/573142382.db2.gz CHIGGRIHYQFYBS-VIFPVBQESA-N -1 3 183.182 1.120 10 10 ADCEHM CC(=O)[C@@H](N)c1cc(F)ccc1[O-] 104664165 573143287 /nfs/dbraw/zinc/14/32/87/573143287.db2.gz CHIGGRIHYQFYBS-SECBINFHSA-N -1 3 183.182 1.120 10 10 ADCEHM [O-]c1ccccc1[C@H]1CCON1 258548046 573144836 /nfs/dbraw/zinc/14/48/36/573144836.db2.gz PCQHXPXNXIZYKR-MRVPVSSYSA-N -1 3 165.192 1.358 10 10 ADCEHM CN(N)Cc1cc(Cl)ccc1[O-] 238290722 573148040 /nfs/dbraw/zinc/14/80/40/573148040.db2.gz SFDPJCGPYZPAQA-UHFFFAOYSA-N -1 3 186.642 1.351 10 10 ADCEHM CC(=O)[C@@H](N)c1ccc(C)cc1[O-] 104670941 573157545 /nfs/dbraw/zinc/15/75/45/573157545.db2.gz HAAKOGKJJJRQBX-SNVBAGLBSA-N -1 3 179.219 1.289 10 10 ADCEHM CC(=O)[C@H](N)c1ccc(C)cc1[O-] 104670944 573160265 /nfs/dbraw/zinc/16/02/65/573160265.db2.gz HAAKOGKJJJRQBX-JTQLQIEISA-N -1 3 179.219 1.289 10 10 ADCEHM CC(=O)[C@@H](N)c1cccc(F)c1[O-] 104671878 573160703 /nfs/dbraw/zinc/16/07/03/573160703.db2.gz DYCOUGBHGOSJPV-MRVPVSSYSA-N -1 3 183.182 1.120 10 10 ADCEHM C[C@H](NN(C)C)c1c([O-])cccc1O 235507196 573161060 /nfs/dbraw/zinc/16/10/60/573161060.db2.gz MXEZCNZWCOPWPV-ZETCQYMHSA-N -1 3 196.250 1.225 10 10 ADCEHM CC(=O)[C@H](N)c1cccc(F)c1[O-] 104671873 573162022 /nfs/dbraw/zinc/16/20/22/573162022.db2.gz DYCOUGBHGOSJPV-QMMMGPOBSA-N -1 3 183.182 1.120 10 10 ADCEHM CC(=O)[C@H](N)c1ccc(F)cc1[O-] 104675046 573167144 /nfs/dbraw/zinc/16/71/44/573167144.db2.gz NBKFTYZXEMDFEX-VIFPVBQESA-N -1 3 183.182 1.120 10 10 ADCEHM O=C([O-])c1ccc([C@H]2CC[NH2+]2)c([O-])c1 104679411 573176939 /nfs/dbraw/zinc/17/69/39/573176939.db2.gz VJYPKNPLXPCOJX-MRVPVSSYSA-N -1 3 193.202 1.125 10 10 ADCEHM [NH3+][C@H]1CCc2cc(C(=O)[O-])cc([O-])c21 104682134 573178683 /nfs/dbraw/zinc/17/86/83/573178683.db2.gz XAWUFKUQNKNISE-ZETCQYMHSA-N -1 3 193.202 1.036 10 10 ADCEHM [NH3+][C@@H]1CCc2cc(C(=O)[O-])cc([O-])c21 104685200 573185138 /nfs/dbraw/zinc/18/51/38/573185138.db2.gz XAWUFKUQNKNISE-SSDOTTSWSA-N -1 3 193.202 1.036 10 10 ADCEHM COc1cc(O)c([O-])c(C=O)c1F 257967797 573197572 /nfs/dbraw/zinc/19/75/72/573197572.db2.gz YDJUDWBTCVLRJO-UHFFFAOYSA-N -1 3 186.138 1.058 10 10 ADCEHM CC[C@H]([NH3+])c1cc(C(=O)[O-])ccc1[O-] 238310923 573204275 /nfs/dbraw/zinc/20/42/75/573204275.db2.gz HXVGNQWNQIBDHG-QMMMGPOBSA-N -1 3 195.218 1.500 10 10 ADCEHM COc1ccc(F)c(CNO)c1[O-] 257972807 573211394 /nfs/dbraw/zinc/21/13/94/573211394.db2.gz CZGLIOSLWYGYCW-UHFFFAOYSA-N -1 3 187.170 1.019 10 10 ADCEHM CSC(=O)c1cc(O)c([O-])cc1C 222949539 573245381 /nfs/dbraw/zinc/24/53/81/573245381.db2.gz VDCRWVRFLCVVJF-UHFFFAOYSA-N -1 3 198.243 1.909 10 10 ADCEHM C[C@H](CO)c1ccc(O)c([O-])c1F 257986972 573274969 /nfs/dbraw/zinc/27/49/69/573274969.db2.gz FEKTZXNVUSVAJN-RXMQYKEDSA-N -1 3 186.182 1.333 10 10 ADCEHM CC[C@@H](N)C(=O)c1ccc([O-])c(O)c1 74245099 573282503 /nfs/dbraw/zinc/28/25/03/573282503.db2.gz SRELCPJJZUFVLV-SSDOTTSWSA-N -1 3 195.218 1.018 10 10 ADCEHM NOCc1c(Cl)ccc(O)c1[O-] 258006175 573351271 /nfs/dbraw/zinc/35/12/71/573351271.db2.gz GYFLQTBCJMBMKM-UHFFFAOYSA-N -1 3 189.598 1.142 10 10 ADCEHM CC(=O)Cc1cc(C)c(O)c([O-])c1F 258006187 573352437 /nfs/dbraw/zinc/35/24/37/573352437.db2.gz GZAYXTNSUBJQQG-UHFFFAOYSA-N -1 3 198.193 1.677 10 10 ADCEHM CONCc1cc(SC)ccc1[O-] 258010635 573358010 /nfs/dbraw/zinc/35/80/10/573358010.db2.gz CVPLKDOVFZFIDI-UHFFFAOYSA-N -1 3 199.275 1.765 10 10 ADCEHM COc1ccc(O)c([O-])c1Cl 238377197 573387229 /nfs/dbraw/zinc/38/72/29/573387229.db2.gz OXILFZOJWFWSKR-UHFFFAOYSA-N -1 3 174.583 1.760 10 10 ADCEHM COc1cc2c(c([O-])c1O)C(=O)CC2 238390202 573422592 /nfs/dbraw/zinc/42/25/92/573422592.db2.gz OGFCPCRHSMGVLB-UHFFFAOYSA-N -1 3 194.186 1.235 10 10 ADCEHM [O-]c1c(O)ccc(Cl)c1CNO 258021571 573437334 /nfs/dbraw/zinc/43/73/34/573437334.db2.gz IEZSHWMMCROQHI-UHFFFAOYSA-N -1 3 189.598 1.230 10 10 ADCEHM CCOc1cccc([O-])c1CNOC 258021508 573439934 /nfs/dbraw/zinc/43/99/34/573439934.db2.gz IDJGQRCOQXSXGC-UHFFFAOYSA-N -1 3 197.234 1.442 10 10 ADCEHM C[C@@H]1Cc2cc([O-])c(O)cc2C(=O)O1 238405360 573462097 /nfs/dbraw/zinc/46/20/97/573462097.db2.gz JQZALCBYHVNZHT-RXMQYKEDSA-N -1 3 194.186 1.199 10 10 ADCEHM C[C@@H]1Cc2cc(O)c([O-])cc2C(=O)O1 238405360 573462104 /nfs/dbraw/zinc/46/21/04/573462104.db2.gz JQZALCBYHVNZHT-RXMQYKEDSA-N -1 3 194.186 1.199 10 10 ADCEHM C[C@H](CO)c1ccc(F)c([O-])c1O 258036246 573465545 /nfs/dbraw/zinc/46/55/45/573465545.db2.gz JNLQEOQNPQXPHX-RXMQYKEDSA-N -1 3 186.182 1.333 10 10 ADCEHM [O-]c1c(O)ccc2occc12 258498784 573466502 /nfs/dbraw/zinc/46/65/02/573466502.db2.gz KTMQWYNPIYTLCW-UHFFFAOYSA-N -1 3 150.133 1.844 10 10 ADCEHM C[C@@H]([NH3+])c1c([O-])ccc(F)c1[O-] 238416100 573487212 /nfs/dbraw/zinc/48/72/12/573487212.db2.gz XAJGKCGJJPJTLA-SCSAIBSYSA-N -1 3 171.171 1.257 10 10 ADCEHM C[C@@H](O)c1ccc(Cl)c([O-])c1O 258047720 573498075 /nfs/dbraw/zinc/49/80/75/573498075.db2.gz KIQVNFYKCQZNCZ-SCSAIBSYSA-N -1 3 188.610 1.805 10 10 ADCEHM C[C@@H](O)Cc1c(F)ccc(O)c1[O-] 258050436 573503736 /nfs/dbraw/zinc/50/37/36/573503736.db2.gz KORAIEJRDXOKRA-RXMQYKEDSA-N -1 3 186.182 1.160 10 10 ADCEHM C[C@H](O)Cc1c(F)ccc(O)c1[O-] 258050438 573505924 /nfs/dbraw/zinc/50/59/24/573505924.db2.gz KORAIEJRDXOKRA-YFKPBYRVSA-N -1 3 186.182 1.160 10 10 ADCEHM O=Cc1c(O)c(O)cc([O-])c1Cl 257823738 573512722 /nfs/dbraw/zinc/51/27/22/573512722.db2.gz GQKOGTWXRQXKAK-UHFFFAOYSA-N -1 3 188.566 1.269 10 10 ADCEHM Cc1c(Cl)cc(O)c([O-])c1C=O 257827456 573528876 /nfs/dbraw/zinc/52/88/76/573528876.db2.gz HWEZQYBVQQKMNG-UHFFFAOYSA-N -1 3 186.594 1.872 10 10 ADCEHM C[C@@H]1CN(Cc2ccccc2[O-])CO1 238434528 573541245 /nfs/dbraw/zinc/54/12/45/573541245.db2.gz FCLGASWZFFKXSR-SECBINFHSA-N -1 3 193.246 1.570 10 10 ADCEHM COc1cc([O-])c(CNO)cc1F 258056433 573541345 /nfs/dbraw/zinc/54/13/45/573541345.db2.gz LCSGVTMODDXZPT-UHFFFAOYSA-N -1 3 187.170 1.019 10 10 ADCEHM Cc1ccc([C@@H]([NH3+])C(=O)[O-])c([O-])c1C 107361190 573547836 /nfs/dbraw/zinc/54/78/36/573547836.db2.gz FAUQXDDOAXFZPR-MRVPVSSYSA-N -1 3 195.218 1.093 10 10 ADCEHM CCc1cccc([C@@H]([NH3+])C(=O)[O-])c1[O-] 107361199 573548494 /nfs/dbraw/zinc/54/84/94/573548494.db2.gz DDEODCVKQYEBQY-MRVPVSSYSA-N -1 3 195.218 1.039 10 10 ADCEHM Cc1cc([C@H](C)O)c(F)c([O-])c1O 258061837 573561968 /nfs/dbraw/zinc/56/19/68/573561968.db2.gz LMEAISCZWDURCA-YFKPBYRVSA-N -1 3 186.182 1.599 10 10 ADCEHM [O-]c1c(O)ccc(C2(O)CC2)c1F 258061789 573563568 /nfs/dbraw/zinc/56/35/68/573563568.db2.gz LKAKFSRQKNYZBT-UHFFFAOYSA-N -1 3 184.166 1.218 10 10 ADCEHM [O-]c1ccc(C2(O)CC2)c(F)c1O 258061789 573563577 /nfs/dbraw/zinc/56/35/77/573563577.db2.gz LKAKFSRQKNYZBT-UHFFFAOYSA-N -1 3 184.166 1.218 10 10 ADCEHM Cc1cc([C@@H](C)O)c(F)c([O-])c1O 258061834 573565009 /nfs/dbraw/zinc/56/50/09/573565009.db2.gz LMEAISCZWDURCA-RXMQYKEDSA-N -1 3 186.182 1.599 10 10 ADCEHM C[C@H]1CCc2c1cc(O)c([O-])c2C=O 238454975 573591921 /nfs/dbraw/zinc/59/19/21/573591921.db2.gz DDUOBOOXEZEIKG-LURJTMIESA-N -1 3 192.214 1.960 10 10 ADCEHM C[C@H]1COc2c(ccc([O-])c2O)C1=O 238449242 573612018 /nfs/dbraw/zinc/61/20/18/573612018.db2.gz HWCBPDPRYCPXPF-YFKPBYRVSA-N -1 3 194.186 1.309 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573684368 /nfs/dbraw/zinc/68/43/68/573684368.db2.gz MUWIUFLVCIAFIC-NSHDSACASA-N -1 3 191.230 1.170 10 10 ADCEHM CC(=O)c1c(F)ccc(O)c1[O-] 258093376 573686890 /nfs/dbraw/zinc/68/68/90/573686890.db2.gz XAAJPWXZSGLBLU-UHFFFAOYSA-N -1 3 170.139 1.440 10 10 ADCEHM Cc1cc(O)c([O-])c(Cl)c1CO 258100894 573708532 /nfs/dbraw/zinc/70/85/32/573708532.db2.gz OTHBXNUTUXGXJW-UHFFFAOYSA-N -1 3 188.610 1.552 10 10 ADCEHM [O-]c1ccc(F)cc1CNC1COC1 236559912 573712809 /nfs/dbraw/zinc/71/28/09/573712809.db2.gz DWFSJXCZWBKVGF-UHFFFAOYSA-N -1 3 197.209 1.020 10 10 ADCEHM Cc1cccc(/N=N/C(N)=O)c1[O-] 238497965 573748681 /nfs/dbraw/zinc/74/86/81/573748681.db2.gz HOSGQUANWJPLQM-ZHACJKMWSA-N -1 3 179.179 1.863 10 10 ADCEHM Cc1cc(Cl)c(O)c([O-])c1O 238499245 573752579 /nfs/dbraw/zinc/75/25/79/573752579.db2.gz LASYABQIHUWCHH-UHFFFAOYSA-N -1 3 174.583 1.765 10 10 ADCEHM CC(=O)Nc1cc([O-])c(O)cc1N=O 238077341 573758383 /nfs/dbraw/zinc/75/83/83/573758383.db2.gz WGAXPLCZYRYBIX-UHFFFAOYSA-N -1 3 196.162 1.454 10 10 ADCEHM CCOc1cccc([O-])c1CNO 258123861 573763572 /nfs/dbraw/zinc/76/35/72/573763572.db2.gz QUZCETLCBYXFGG-UHFFFAOYSA-N -1 3 183.207 1.270 10 10 ADCEHM Nc1oncc1-c1cccc(O)c1[O-] 258121263 573765347 /nfs/dbraw/zinc/76/53/47/573765347.db2.gz QRXGRTFOEXDHTO-UHFFFAOYSA-N -1 3 192.174 1.335 10 10 ADCEHM Cc1cc2ccc([O-])c(O)c2[nH]1 238510496 573771713 /nfs/dbraw/zinc/77/17/13/573771713.db2.gz GEBGMIHDOVFLBK-UHFFFAOYSA-N -1 3 163.176 1.888 10 10 ADCEHM CC[C@@H]1CC(=C[O-])C(=O)O1 100208696 573776214 /nfs/dbraw/zinc/77/62/14/573776214.db2.gz SVVLJJMQINRCJG-BMMSZFGTSA-N -1 3 142.154 1.154 10 10 ADCEHM C[C@H]1C[C@H](C)C(=C[O-])C(=O)O1 100210693 573779329 /nfs/dbraw/zinc/77/93/29/573779329.db2.gz UCHNQCZZNJNGLD-DLHBALMRSA-N -1 3 156.181 1.400 10 10 ADCEHM C[C@@H]1C[C@@H](C)C(=C[O-])C(=O)O1 100210697 573780372 /nfs/dbraw/zinc/78/03/72/573780372.db2.gz UCHNQCZZNJNGLD-MHIUSHJBSA-N -1 3 156.181 1.400 10 10 ADCEHM C[C@H]1C[C@@H](C)C(=C[O-])C(=O)O1 100210689 573780419 /nfs/dbraw/zinc/78/04/19/573780419.db2.gz 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Cc1cccc([O-])c1[C@@H]([NH3+])CC(=O)[O-] 238536007 573843078 /nfs/dbraw/zinc/84/30/78/573843078.db2.gz OURQBYCKBMCNPG-ZETCQYMHSA-N -1 3 195.218 1.175 10 10 ADCEHM CC(C)(O)c1ccc(O)c([O-])c1F 258158032 573848016 /nfs/dbraw/zinc/84/80/16/573848016.db2.gz UUNGNEWJLFOHRJ-UHFFFAOYSA-N -1 3 186.182 1.464 10 10 ADCEHM CC(C)(O)c1ccc([O-])c(O)c1F 258158032 573848022 /nfs/dbraw/zinc/84/80/22/573848022.db2.gz UUNGNEWJLFOHRJ-UHFFFAOYSA-N -1 3 186.182 1.464 10 10 ADCEHM C[C@H](O)Cc1ccc(O)c([O-])c1F 258160660 573848189 /nfs/dbraw/zinc/84/81/89/573848189.db2.gz VAOMVZSLARLEDQ-YFKPBYRVSA-N -1 3 186.182 1.160 10 10 ADCEHM C[C@@H](O)Cc1ccc(O)c([O-])c1F 258160658 573848230 /nfs/dbraw/zinc/84/82/30/573848230.db2.gz VAOMVZSLARLEDQ-RXMQYKEDSA-N -1 3 186.182 1.160 10 10 ADCEHM CC(C)([NH3+])c1ccc(C(=O)[O-])cc1[O-] 238152137 573849930 /nfs/dbraw/zinc/84/99/30/573849930.db2.gz BAPHZMDLSQGXME-UHFFFAOYSA-N -1 3 195.218 1.284 10 10 ADCEHM CONCc1ccc(SC)cc1[O-] 258154312 573851819 /nfs/dbraw/zinc/85/18/19/573851819.db2.gz OXKPJZQHOKKLFR-UHFFFAOYSA-N -1 3 199.275 1.765 10 10 ADCEHM Cc1c(C)c(C=O)c(O)c([O-])c1C=O 238541264 573873285 /nfs/dbraw/zinc/87/32/85/573873285.db2.gz YVPHVIKLOKXPJA-UHFFFAOYSA-N -1 3 194.186 1.340 10 10 ADCEHM CONCc1c([O-])cccc1OC 258176666 573905543 /nfs/dbraw/zinc/90/55/43/573905543.db2.gz WHXPMASGHTXJHO-UHFFFAOYSA-N -1 3 183.207 1.052 10 10 ADCEHM C[C@@H](CO)c1cc([O-])c(O)c(F)c1 258179022 573908161 /nfs/dbraw/zinc/90/81/61/573908161.db2.gz WKCPWLHZRCEVKT-YFKPBYRVSA-N -1 3 186.182 1.333 10 10 ADCEHM C[C@H](CO)c1cc([O-])c(O)c(F)c1 258179020 573910670 /nfs/dbraw/zinc/91/06/70/573910670.db2.gz WKCPWLHZRCEVKT-RXMQYKEDSA-N -1 3 186.182 1.333 10 10 ADCEHM Cc1cc([O-])c(CNO)cc1F 257915378 573950280 /nfs/dbraw/zinc/95/02/80/573950280.db2.gz BIWFMVVOMLREQF-UHFFFAOYSA-N -1 3 171.171 1.319 10 10 ADCEHM Cc1c(F)ccc([O-])c1CNO 257913249 573960778 /nfs/dbraw/zinc/96/07/78/573960778.db2.gz BBBMIODZADPWQR-UHFFFAOYSA-N -1 3 171.171 1.319 10 10 ADCEHM C[C@H](O)Cc1cc([O-])c(O)c(F)c1 258191989 573965442 /nfs/dbraw/zinc/96/54/42/573965442.db2.gz XMTSXSJBYJMWAB-YFKPBYRVSA-N -1 3 186.182 1.160 10 10 ADCEHM C[C@@]1(c2ccccc2[O-])NCCC1=O 259029916 573964147 /nfs/dbraw/zinc/96/41/47/573964147.db2.gz ZJEDYQKAZHCGRQ-NSHDSACASA-N -1 3 191.230 1.170 10 10 ADCEHM C[C@]1(c2ccccc2[O-])NCCC1=O 259029914 573966366 /nfs/dbraw/zinc/96/63/66/573966366.db2.gz ZJEDYQKAZHCGRQ-LLVKDONJSA-N -1 3 191.230 1.170 10 10 ADCEHM CC[C@]([NH3+])(C(=O)[O-])c1ccccc1[O-] 104396892 573973885 /nfs/dbraw/zinc/97/38/85/573973885.db2.gz DAJDDMVADUEKQY-SNVBAGLBSA-N -1 3 195.218 1.041 10 10 ADCEHM [O-]c1c(O)cc(-c2ncc[nH]2)cc1O 104401672 573980527 /nfs/dbraw/zinc/98/05/27/573980527.db2.gz YWLRBJFSDURPMD-UHFFFAOYSA-N -1 3 192.174 1.194 10 10 ADCEHM CCC1(CC)CC(=C[O-])C(=O)O1 238223918 573980722 /nfs/dbraw/zinc/98/07/22/573980722.db2.gz ASZYLFYSGPUYMP-VOTSOKGWSA-N -1 3 170.208 1.934 10 10 ADCEHM C[C@@H]([NH3+])c1cc(CC(=O)[O-])ccc1[O-] 104451443 573981282 /nfs/dbraw/zinc/98/12/82/573981282.db2.gz DULCIQVPGZZSNN-ZCFIWIBFSA-N -1 3 195.218 1.039 10 10 ADCEHM CC[C@H]([NH3+])c1ccc(C(=O)[O-])cc1[O-] 104483873 574000115 /nfs/dbraw/zinc/00/01/15/574000115.db2.gz KGXLTSCJPZXHFA-QMMMGPOBSA-N -1 3 195.218 1.500 10 10 ADCEHM CC[C@@H]([NH3+])c1ccc(C(=O)[O-])cc1[O-] 104483877 573999102 /nfs/dbraw/zinc/99/91/02/573999102.db2.gz KGXLTSCJPZXHFA-MRVPVSSYSA-N -1 3 195.218 1.500 10 10 ADCEHM COc1cc(CNO)c([O-])cc1F 258201180 574010257 /nfs/dbraw/zinc/01/02/57/574010257.db2.gz YMTXSSOHGVDLCJ-UHFFFAOYSA-N -1 3 187.170 1.019 10 10 ADCEHM CC(=O)[C@@H](N)c1c([O-])ccc(F)c1C 104497316 574012822 /nfs/dbraw/zinc/01/28/22/574012822.db2.gz NPLPAOUVRXYOJK-SNVBAGLBSA-N -1 3 197.209 1.429 10 10 ADCEHM C[C@@H]([NH3+])c1cc(C(=O)[O-])ccc1[O-] 104518740 574024327 /nfs/dbraw/zinc/02/43/27/574024327.db2.gz JKJXFVVZJLLMFL-RXMQYKEDSA-N -1 3 181.191 1.110 10 10 ADCEHM C[NH2+][C@H](C)c1ccc(C(=O)[O-])cc1[O-] 104517992 574024758 /nfs/dbraw/zinc/02/47/58/574024758.db2.gz BUFQIWRKKYXTTF-ZCFIWIBFSA-N -1 3 195.218 1.371 10 10 ADCEHM C[NH2+][C@H](C)c1cc(C(=O)[O-])ccc1[O-] 104520107 574025807 /nfs/dbraw/zinc/02/58/07/574025807.db2.gz ZGLTZOXPRIYLIM-ZCFIWIBFSA-N -1 3 195.218 1.371 10 10 ADCEHM C[C@@H](N)c1cc([O-])c(O)cc1[N+](=O)[O-] 104523769 574026292 /nfs/dbraw/zinc/02/62/92/574026292.db2.gz PJXLGMZKDSEGGU-SCSAIBSYSA-N -1 3 198.178 1.026 10 10 ADCEHM CC[C@@]([NH3+])(C(=O)[O-])c1ccccc1[O-] 211458317 574030911 /nfs/dbraw/zinc/03/09/11/574030911.db2.gz DAJDDMVADUEKQY-JTQLQIEISA-N -1 3 195.218 1.041 10 10 ADCEHM [O-]c1ccc(F)cc1CN1CC(F)C1 753576025 582773293 /nfs/dbraw/zinc/77/32/93/582773293.db2.gz LQWXBGDSWAMMQN-UHFFFAOYSA-N -1 3 199.200 1.685 10 10 ADCEHM CCNC(=O)c1ccc(C)c(O)c1[O-] 202837594 583297034 /nfs/dbraw/zinc/29/70/34/583297034.db2.gz BTCQGTSYOKLWTL-UHFFFAOYSA-N -1 3 195.218 1.156 10 10 ADCEHM CN(C)Cc1ccc([N+](=O)[O-])cc1[O-] 254620 342932427 /nfs/dbraw/zinc/93/24/27/342932427.db2.gz ATIQFVPHQYBNGQ-UHFFFAOYSA-N -1 3 196.206 1.362 10 10 ADCEHM Cn1ccc(C([O-])=CN=[N+]=[N-])c1 130745556 343874626 /nfs/dbraw/zinc/87/46/26/343874626.db2.gz JCKRXXDYYKDGSL-UHFFFAOYSA-N -1 3 164.168 1.518 10 10 ADCEHM C/C(=C/c1ccc([O-])c(O)c1)[N+](=O)[O-] 5975537 166048908 /nfs/dbraw/zinc/04/89/08/166048908.db2.gz CBBBJLQAIWVLBM-XQRVVYSFSA-N -1 3 195.174 1.735 10 10 ADCEHM C/C(=C\c1cccc(O)c1[O-])[N+](=O)[O-] 83253480 166051659 /nfs/dbraw/zinc/05/16/59/166051659.db2.gz IDRBVDNKIKWRPE-AATRIKPKSA-N -1 3 195.174 1.735 10 10 ADCEHM Cc1ccc([C@@H](C)NO)c([O-])c1 132184811 343895637 /nfs/dbraw/zinc/89/56/37/343895637.db2.gz BZQQZQOZCRRZCI-SSDOTTSWSA-N -1 3 167.208 1.740 10 10 ADCEHM C=Cc1ccc([O-])c([C@H]([NH3+])C(=O)[O-])c1 72191091 166223464 /nfs/dbraw/zinc/22/34/64/166223464.db2.gz LIQOULFELSEAJD-VIFPVBQESA-N -1 3 193.202 1.120 10 10 ADCEHM CC(=O)c1ccc(O)c([O-])c1Cl 2389513 166326214 /nfs/dbraw/zinc/32/62/14/166326214.db2.gz UCTUWXMZPHRXHF-UHFFFAOYSA-N -1 3 186.594 1.954 10 10 in-vitro ADCEHM CCCOC(=O)c1ccc([O-])c(O)c1 27312202 167010335 /nfs/dbraw/zinc/01/03/35/167010335.db2.gz DZPQPQLYRIVMGC-UHFFFAOYSA-N -1 3 196.202 1.665 10 10 ADCEHM CCC[C@@H]1CC(=C[O-])C(=O)O1 100207299 167052704 /nfs/dbraw/zinc/05/27/04/167052704.db2.gz OWZUSWZMWFAKOR-WEWAHIQMSA-N -1 3 156.181 1.544 10 10 ADCEHM CCC[C@H]1CC(=C[O-])C(=O)O1 100207301 167087653 /nfs/dbraw/zinc/08/76/53/167087653.db2.gz OWZUSWZMWFAKOR-XPPMVYLVSA-N -1 3 156.181 1.544 10 10 ADCEHM CCCn1cnc2cc([O-])c(O)cc21 77019081 167120637 /nfs/dbraw/zinc/12/06/37/167120637.db2.gz BERKNSRSOLHOAH-UHFFFAOYSA-N -1 3 192.218 1.858 10 10 ADCEHM CCCn1cnc2cc(O)c([O-])cc21 77019081 167120642 /nfs/dbraw/zinc/12/06/42/167120642.db2.gz BERKNSRSOLHOAH-UHFFFAOYSA-N -1 3 192.218 1.858 10 10 ADCEHM CON[C@@H](C)c1ccc(O)cc1[O-] 134238982 343937942 /nfs/dbraw/zinc/93/79/42/343937942.db2.gz UPYJHIKUCNSKPG-LURJTMIESA-N -1 3 183.207 1.310 10 10 ADCEHM CONCc1cc(Cl)ccc1[O-] 82887913 168202755 /nfs/dbraw/zinc/20/27/55/168202755.db2.gz XSUJOVKGKQRGSX-UHFFFAOYSA-N -1 3 187.626 1.697 10 10 ADCEHM CONCc1ccc(OC)cc1[O-] 82875600 168202884 /nfs/dbraw/zinc/20/28/84/168202884.db2.gz YIYJUJPKUWULCY-UHFFFAOYSA-N -1 3 183.207 1.052 10 10 ADCEHM COc1cc([N+](=O)[O-])cc([O-])c1O 39291310 168241015 /nfs/dbraw/zinc/24/10/15/168241015.db2.gz MTYDUOTUHXSLLL-UHFFFAOYSA-N -1 3 185.135 1.015 10 10 ADCEHM C[C@H](c1ccccc1[O-])N(C)O 82852659 168590624 /nfs/dbraw/zinc/59/06/24/168590624.db2.gz YOCFRNVDRMDFHL-SSDOTTSWSA-N -1 3 167.208 1.774 10 10 ADCEHM Cn1c(Cl)nc2cc([O-])c(O)cc21 95922651 169032724 /nfs/dbraw/zinc/03/27/24/169032724.db2.gz HFPIVJMZKQYETL-UHFFFAOYSA-N -1 3 198.609 1.638 10 10 ADCEHM Cn1c(Cl)nc2cc(O)c([O-])cc21 95922651 169032726 /nfs/dbraw/zinc/03/27/26/169032726.db2.gz HFPIVJMZKQYETL-UHFFFAOYSA-N -1 3 198.609 1.638 10 10 ADCEHM Nc1cc2occc2c([O-])c1O 39136519 169288383 /nfs/dbraw/zinc/28/83/83/169288383.db2.gz VWECSWMEKVRUEO-UHFFFAOYSA-N -1 3 165.148 1.426 10 10 ADCEHM O=C1CCC(=O)c2c([O-])cccc21 100078576 169369978 /nfs/dbraw/zinc/36/99/78/169369978.db2.gz VYTBDSUNRJYVHL-UHFFFAOYSA-N -1 3 176.171 1.551 10 10 biogenic,in-vitro ADCEHM O=C1CCCc2ccc(O)c([O-])c21 75568202 169372395 /nfs/dbraw/zinc/37/23/95/169372395.db2.gz FOEWMGPKFZWCFK-UHFFFAOYSA-N -1 3 178.187 1.617 10 10 ADCEHM O=C1CCOc2c1ccc([O-])c2O 36420082 169374937 /nfs/dbraw/zinc/37/49/37/169374937.db2.gz ZLJGVZCNHVBEKJ-UHFFFAOYSA-N -1 3 180.159 1.063 10 10 ADCEHM O=C1CCc2ccc(O)c([O-])c21 5605 169377888 /nfs/dbraw/zinc/37/78/88/169377888.db2.gz AWORQSYBOFCLEJ-UHFFFAOYSA-N -1 3 164.160 1.227 10 10 ADCEHM O=[N+]([O-])/C=C/c1ccc(O)c(O)c1[O-] 2519301 171006001 /nfs/dbraw/zinc/00/60/01/171006001.db2.gz HPCREBVYKSFNHS-ONEGZZNKSA-N -1 3 197.146 1.051 10 10 ADCEHM O=[N+]([O-])/C=C/c1cc(O)c([O-])c(O)c1 2519304 171006074 /nfs/dbraw/zinc/00/60/74/171006074.db2.gz KWYJASBNCVFQRR-OWOJBTEDSA-N -1 3 197.146 1.051 10 10 ADCEHM O=[N+]([O-])/C=C/c1cccc(O)c1[O-] 2519271 171006167 /nfs/dbraw/zinc/00/61/67/171006167.db2.gz POQIERHTMUIDTG-SNAWJCMRSA-N -1 3 181.147 1.345 10 10 ADCEHM [O-]c1c(Cl)ccc(O)c1O 3172380 171009349 /nfs/dbraw/zinc/00/93/49/171009349.db2.gz ITZDUMVGQACOFC-UHFFFAOYSA-N -1 3 160.556 1.457 10 10 ADCEHM [O-]c1c(O)ccc(Cl)c1O 3172380 171009350 /nfs/dbraw/zinc/00/93/50/171009350.db2.gz ITZDUMVGQACOFC-UHFFFAOYSA-N -1 3 160.556 1.457 10 10 ADCEHM [O-]c1c(O)ccc(Cl)c1F 13511332 171027259 /nfs/dbraw/zinc/02/72/59/171027259.db2.gz VDBJGTZFLZEBRZ-UHFFFAOYSA-N -1 3 162.547 1.890 10 10 ADCEHM [O-]c1ccc(Cl)c(F)c1O 13511332 171027262 /nfs/dbraw/zinc/02/72/62/171027262.db2.gz VDBJGTZFLZEBRZ-UHFFFAOYSA-N -1 3 162.547 1.890 10 10 ADCEHM CN(C)c1nc2c([O-])c(O)ccc2[nH]1 45238257 171092555 /nfs/dbraw/zinc/09/25/55/171092555.db2.gz NSSNWADQIUZMCB-UHFFFAOYSA-N -1 3 193.206 1.040 10 10 ADCEHM C[C@@H]1CCC(=C[O-])C(=O)O1 100208733 171144085 /nfs/dbraw/zinc/14/40/85/171144085.db2.gz YCROPIXIXHPRKG-WEWOIACBSA-N -1 3 142.154 1.154 10 10 ADCEHM C[C@H]1CCC(=C[O-])C(=O)O1 100208735 171144373 /nfs/dbraw/zinc/14/43/73/171144373.db2.gz YCROPIXIXHPRKG-YIWIKUPCSA-N -1 3 142.154 1.154 10 10 ADCEHM [O-]c1ccc(F)cc1[C@H]1COCCN1 82909977 171176940 /nfs/dbraw/zinc/17/69/40/171176940.db2.gz NOXMAJPFTBGZJO-SECBINFHSA-N -1 3 197.209 1.192 10 10 ADCEHM [O-]c1ccc(F)cc1[C@@H]1COCCN1 82909976 171176960 /nfs/dbraw/zinc/17/69/60/171176960.db2.gz NOXMAJPFTBGZJO-VIFPVBQESA-N -1 3 197.209 1.192 10 10 ADCEHM [O-]c1c(F)cccc1[C@H]1COCCN1 82909973 171177008 /nfs/dbraw/zinc/17/70/08/171177008.db2.gz FMKUGJJZRPPYHO-SECBINFHSA-N -1 3 197.209 1.192 10 10 ADCEHM [O-]c1c(F)cccc1[C@@H]1COCCN1 82909972 171177405 /nfs/dbraw/zinc/17/74/05/171177405.db2.gz FMKUGJJZRPPYHO-VIFPVBQESA-N -1 3 197.209 1.192 10 10 ADCEHM O=[N+]([O-])/C=C/c1cc(O)c(O)cc1[O-] 2519302 171196931 /nfs/dbraw/zinc/19/69/31/171196931.db2.gz YQKLIZBJHGJBBY-OWOJBTEDSA-N -1 3 197.146 1.051 10 10 ADCEHM O=[N+]([O-])/C=C/c1ccc([O-])c(O)c1 2519273 171215329 /nfs/dbraw/zinc/21/53/29/171215329.db2.gz LLJASJHXECDHOM-ONEGZZNKSA-N -1 3 181.147 1.345 10 10 in-vivo ADCEHM C[C@@H]1OC(=O)c2cc(O)c([O-])c(O)c21 14815022 171216109 /nfs/dbraw/zinc/21/61/09/171216109.db2.gz AGUVVAYMPQDJDX-VKHMYHEASA-N -1 3 196.158 1.035 10 10 in-vivo ADCEHM C[C@H]1C[C@@H]1NC(=O)c1cc([O-])cs1 306277007 345164112 /nfs/dbraw/zinc/16/41/12/345164112.db2.gz HONXCFHHVXCEFX-FSPLSTOPSA-N -1 3 197.259 1.592 10 10 ADCEHM C[C@@H]1C[C@@H]1NC(=O)c1cc([O-])cs1 306277408 345164796 /nfs/dbraw/zinc/16/47/96/345164796.db2.gz HONXCFHHVXCEFX-VDTYLAMSSA-N -1 3 197.259 1.592 10 10 ADCEHM CC[C@@H](NO)c1ccc(O)cc1[O-] 306378791 345245093 /nfs/dbraw/zinc/24/50/93/345245093.db2.gz YOLFTKYZALVCEL-MRVPVSSYSA-N -1 3 183.207 1.528 10 10 ADCEHM [O-]c1cccc2c1[C@H](NO)CC2 306604357 345479535 /nfs/dbraw/zinc/47/95/35/345479535.db2.gz NUQNSQKDMRHXDJ-SSDOTTSWSA-N -1 3 165.192 1.358 10 10 ADCEHM CCC(=O)c1ccc([O-])c(O)c1O 14818087 343040137 /nfs/dbraw/zinc/04/01/37/343040137.db2.gz NRCNBXIMKFFCSN-UHFFFAOYSA-N -1 3 182.175 1.396 10 10 ADCEHM CCCNC(=O)c1ccc([O-])c(O)c1 26148600 343087472 /nfs/dbraw/zinc/08/74/72/343087472.db2.gz VRUHXBUSPFHDDB-UHFFFAOYSA-N -1 3 195.218 1.238 10 10 ADCEHM CN1CCN(C)C1c1ccccc1[O-] 32918898 343103764 /nfs/dbraw/zinc/10/37/64/343103764.db2.gz SQGFYGAOJGUJHX-UHFFFAOYSA-N -1 3 192.262 1.268 10 10 ADCEHM CN(O)Cc1ccccc1[O-] 39074192 343196180 /nfs/dbraw/zinc/19/61/80/343196180.db2.gz HYURKFLXLURNNP-UHFFFAOYSA-N -1 3 153.181 1.213 10 10 ADCEHM CC1=NN[C@H](c2ccccc2[O-])C1 48544906 343274581 /nfs/dbraw/zinc/27/45/81/343274581.db2.gz XAVAGKOVTZLSSJ-VIFPVBQESA-N -1 3 176.219 1.803 10 10 ADCEHM CC1=NN[C@@H](c2ccccc2[O-])C1 48544908 343274718 /nfs/dbraw/zinc/27/47/18/343274718.db2.gz XAVAGKOVTZLSSJ-SECBINFHSA-N -1 3 176.219 1.803 10 10 ADCEHM O=Cc1cc(Cl)cc(O)c1[O-] 113870206 343760270 /nfs/dbraw/zinc/76/02/70/343760270.db2.gz NIQHATXAPFWWKO-UHFFFAOYSA-N -1 3 172.567 1.564 10 10 ADCEHM O=Cc1cc(Cl)cc([O-])c1O 113870206 343760272 /nfs/dbraw/zinc/76/02/72/343760272.db2.gz NIQHATXAPFWWKO-UHFFFAOYSA-N -1 3 172.567 1.564 10 10 ADCEHM Cc1ccc(C=O)c([O-])c1O 113861373 343760491 /nfs/dbraw/zinc/76/04/91/343760491.db2.gz CPQXTFRKIFBWDZ-UHFFFAOYSA-N -1 3 152.149 1.219 10 10 ADCEHM COc1ccc([C@@H](C)NO)c([O-])c1 131984371 343891685 /nfs/dbraw/zinc/89/16/85/343891685.db2.gz ZMGUJFJPWIIKTP-ZCFIWIBFSA-N -1 3 183.207 1.441 10 10 ADCEHM COc1ccc([C@H](C)NO)c([O-])c1 131984165 343891911 /nfs/dbraw/zinc/89/19/11/343891911.db2.gz ZMGUJFJPWIIKTP-LURJTMIESA-N -1 3 183.207 1.441 10 10 ADCEHM C[C@H](NO)c1ccccc1[O-] 132047796 343893265 /nfs/dbraw/zinc/89/32/65/343893265.db2.gz BBCQXVMZDCKUNM-LURJTMIESA-N -1 3 153.181 1.432 10 10 ADCEHM C[C@@H](NO)c1ccccc1[O-] 132048009 343893513 /nfs/dbraw/zinc/89/35/13/343893513.db2.gz BBCQXVMZDCKUNM-ZCFIWIBFSA-N -1 3 153.181 1.432 10 10 ADCEHM C[C@@H](NO)c1cc(F)ccc1[O-] 132116189 343894176 /nfs/dbraw/zinc/89/41/76/343894176.db2.gz YDGFKQSJONQRHM-RXMQYKEDSA-N -1 3 171.171 1.571 10 10 ADCEHM C[C@H](NO)c1cc(F)ccc1[O-] 132116006 343894224 /nfs/dbraw/zinc/89/42/24/343894224.db2.gz YDGFKQSJONQRHM-YFKPBYRVSA-N -1 3 171.171 1.571 10 10 ADCEHM C[C@@H](NO)c1ccc(O)cc1[O-] 132113676 343894233 /nfs/dbraw/zinc/89/42/33/343894233.db2.gz CVGCZCUSPFXUKL-RXMQYKEDSA-N -1 3 169.180 1.138 10 10 ADCEHM C[C@H](NO)c1ccc(O)cc1[O-] 132113474 343894254 /nfs/dbraw/zinc/89/42/54/343894254.db2.gz CVGCZCUSPFXUKL-YFKPBYRVSA-N -1 3 169.180 1.138 10 10 ADCEHM CC[C@@H](NO)c1ccccc1[O-] 132142659 343894719 /nfs/dbraw/zinc/89/47/19/343894719.db2.gz UGMKSLSVDUJADS-MRVPVSSYSA-N -1 3 167.208 1.822 10 10 ADCEHM CC[C@H](NO)c1ccccc1[O-] 132142429 343894762 /nfs/dbraw/zinc/89/47/62/343894762.db2.gz UGMKSLSVDUJADS-QMMMGPOBSA-N -1 3 167.208 1.822 10 10 ADCEHM Cc1ccc([C@H](C)NO)c([O-])c1 132184993 343895568 /nfs/dbraw/zinc/89/55/68/343895568.db2.gz BZQQZQOZCRRZCI-ZETCQYMHSA-N -1 3 167.208 1.740 10 10 ADCEHM CON[C@@H](C)c1ccccc1[O-] 132959995 343908235 /nfs/dbraw/zinc/90/82/35/343908235.db2.gz AANUKYYGJDHNRY-ZETCQYMHSA-N -1 3 167.208 1.604 10 10 ADCEHM CON[C@H](C)c1ccccc1[O-] 132960197 343908242 /nfs/dbraw/zinc/90/82/42/343908242.db2.gz AANUKYYGJDHNRY-SSDOTTSWSA-N -1 3 167.208 1.604 10 10 ADCEHM C[C@@H](NN(C)C)c1ccc(O)cc1[O-] 134050170 343932184 /nfs/dbraw/zinc/93/21/84/343932184.db2.gz ZFWWRPURMBBLLV-SSDOTTSWSA-N -1 3 196.250 1.225 10 10 ADCEHM C[C@H](NN(C)C)c1ccc(O)cc1[O-] 134049954 343932439 /nfs/dbraw/zinc/93/24/39/343932439.db2.gz ZFWWRPURMBBLLV-ZETCQYMHSA-N -1 3 196.250 1.225 10 10 ADCEHM C[C@H](NN(C)C)c1ccccc1[O-] 134205381 343936562 /nfs/dbraw/zinc/93/65/62/343936562.db2.gz PNMHJYKPJFHUEA-QMMMGPOBSA-N -1 3 180.251 1.519 10 10 ADCEHM C[C@@H](NN(C)C)c1ccccc1[O-] 134205488 343936631 /nfs/dbraw/zinc/93/66/31/343936631.db2.gz PNMHJYKPJFHUEA-MRVPVSSYSA-N -1 3 180.251 1.519 10 10 ADCEHM CON[C@@H](C)c1cc(F)ccc1[O-] 134240411 343937793 /nfs/dbraw/zinc/93/77/93/343937793.db2.gz OFYVLJFLMDABKJ-LURJTMIESA-N -1 3 185.198 1.743 10 10 ADCEHM CON[C@H](C)c1cc(F)ccc1[O-] 134240431 343937827 /nfs/dbraw/zinc/93/78/27/343937827.db2.gz OFYVLJFLMDABKJ-ZCFIWIBFSA-N -1 3 185.198 1.743 10 10 ADCEHM CON[C@@H](C)c1ccc(C)cc1[O-] 134239148 343937917 /nfs/dbraw/zinc/93/79/17/343937917.db2.gz GJMMHGHJZDHCIA-QMMMGPOBSA-N -1 3 181.235 1.913 10 10 ADCEHM CON[C@H](C)c1ccc(C)cc1[O-] 134239126 343937957 /nfs/dbraw/zinc/93/79/57/343937957.db2.gz GJMMHGHJZDHCIA-MRVPVSSYSA-N -1 3 181.235 1.913 10 10 ADCEHM CON[C@H](C)c1ccc(O)cc1[O-] 134239002 343938045 /nfs/dbraw/zinc/93/80/45/343938045.db2.gz UPYJHIKUCNSKPG-ZCFIWIBFSA-N -1 3 183.207 1.310 10 10 ADCEHM N#[N+][N-]S(=O)(=O)c1ccc([O-])cc1 138886644 343991684 /nfs/dbraw/zinc/99/16/84/343991684.db2.gz MBFGTCJAUPCABI-UHFFFAOYSA-N -1 3 199.191 1.391 10 10 ADCEHM CCOC(=O)c1sc(C)nc1[O-] 140925450 344002593 /nfs/dbraw/zinc/00/25/93/344002593.db2.gz CTJKYAIAFMAHKZ-FNORWQNLSA-N -1 3 187.220 1.442 10 10 ADCEHM CCOC(=O)C(=C[O-])CC(F)(F)F 146093902 344038347 /nfs/dbraw/zinc/03/83/47/344038347.db2.gz UZBXHJDRJPWKFF-SNAWJCMRSA-N -1 3 198.140 1.944 10 10 ADCEHM CCOC(=O)C(=C[O-])CC(F)(F)F 146093703 344038376 /nfs/dbraw/zinc/03/83/76/344038376.db2.gz UZBXHJDRJPWKFF-PLNGDYQASA-N -1 3 198.140 1.944 10 10 ADCEHM CN(C)NCc1cc(F)ccc1[O-] 234239033 344715542 /nfs/dbraw/zinc/71/55/42/344715542.db2.gz VGGHLSBWRMIKHP-UHFFFAOYSA-N -1 3 184.214 1.098 10 10 ADCEHM C[C@@H](NO)c1c([O-])cccc1O 235208990 344736013 /nfs/dbraw/zinc/73/60/13/344736013.db2.gz GDBXLILJZMHGAC-RXMQYKEDSA-N -1 3 169.180 1.138 10 10 ADCEHM Cc1noc(-c2ccc([O-])c(O)c2)n1 235969019 344771194 /nfs/dbraw/zinc/77/11/94/344771194.db2.gz CMEVJYDSHNOEJZ-UHFFFAOYSA-N -1 3 192.174 1.456 10 10 ADCEHM CN(C)Cc1c([O-])cccc1F 238329631 344801489 /nfs/dbraw/zinc/80/14/89/344801489.db2.gz FDWBATMCJYYADO-UHFFFAOYSA-N -1 3 169.199 1.593 10 10 ADCEHM Cc1c(O)c([O-])cc2c1C(=O)[C@H](C)C2 238405335 344805699 /nfs/dbraw/zinc/80/56/99/344805699.db2.gz WHYPMXHAWXGYPO-RXMQYKEDSA-N -1 3 192.214 1.781 10 10 ADCEHM Cc1ccc(F)c([C@H](N)CF)c1[O-] 238492468 344809412 /nfs/dbraw/zinc/80/94/12/344809412.db2.gz QIWKWOJRAKISNQ-SSDOTTSWSA-N -1 3 187.189 1.809 10 10 ADCEHM Cc1ccc(F)c([C@@H](N)CF)c1[O-] 238491855 344809528 /nfs/dbraw/zinc/80/95/28/344809528.db2.gz QIWKWOJRAKISNQ-ZETCQYMHSA-N -1 3 187.189 1.809 10 10 ADCEHM CC1CN(C(=O)c2cc([O-])cs2)C1 306172272 345063916 /nfs/dbraw/zinc/06/39/16/345063916.db2.gz YYALNDIAVKTKKU-UHFFFAOYSA-N -1 3 197.259 1.546 10 10 ADCEHM [O-]c1ccccc1CN1CC(F)C1 306175737 345066675 /nfs/dbraw/zinc/06/66/75/345066675.db2.gz NFEFGZDYSYOXID-UHFFFAOYSA-N -1 3 181.210 1.546 10 10 ADCEHM [O-]c1ccccc1CN1CCCO1 306220297 345113184 /nfs/dbraw/zinc/11/31/84/345113184.db2.gz HMTDWBLDVUWKCM-UHFFFAOYSA-N -1 3 179.219 1.530 10 10 ADCEHM CC[C@@H](NO)c1cc(F)ccc1[O-] 306253535 345144606 /nfs/dbraw/zinc/14/46/06/345144606.db2.gz NGHGQIJVCCUHAH-MRVPVSSYSA-N -1 3 185.198 1.961 10 10 ADCEHM C[C@H]1C[C@H]1NC(=O)c1cc([O-])cs1 306277005 345164063 /nfs/dbraw/zinc/16/40/63/345164063.db2.gz HONXCFHHVXCEFX-CAHLUQPWSA-N -1 3 197.259 1.592 10 10 ADCEHM C[C@@H]1C[C@H]1NC(=O)c1cc([O-])cs1 306277015 345164214 /nfs/dbraw/zinc/16/42/14/345164214.db2.gz HONXCFHHVXCEFX-IYSWYEEDSA-N -1 3 197.259 1.592 10 10 ADCEHM CC[C@H](NO)c1cc(F)ccc1[O-] 306360758 345231234 /nfs/dbraw/zinc/23/12/34/345231234.db2.gz 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