smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)C1C[C@@H](C(=O)[O-])C[C@@H](C(=O)[O-])C1 ZINC000000345923 342684324 /nfs/dbraw/zinc/68/43/24/342684324.db2.gz XXNPTKXZIXYOFU-JVHMLUBASA-N -2 0 228.288 2.234 50 0 BEAARL O=C([O-])c1ccc(C(=O)[O-])c2ccccc12 ZINC000000389564 342685867 /nfs/dbraw/zinc/68/58/67/342685867.db2.gz ABMFBCRYHDZLRD-UHFFFAOYSA-N -2 0 216.192 2.236 50 0 in-vitro BEAARL O=C([O-])c1cc2cc(C(=O)[O-])sc2s1 ZINC000004419523 342747694 /nfs/dbraw/zinc/74/76/94/342747694.db2.gz ISQJBPFNAXXTCB-UHFFFAOYSA-N -2 0 228.250 2.359 50 0 BEAARL O=C([O-])c1cc2sc(C(=O)[O-])cc2s1 ZINC000005813246 342770337 /nfs/dbraw/zinc/77/03/37/342770337.db2.gz JMURVZFFOUWCNW-UHFFFAOYSA-N -2 0 228.250 2.359 50 0 BEAARL Cc1[nH]c2ccc(C(=O)[O-])cc2c1CCC(=O)[O-] ZINC000026440033 343105063 /nfs/dbraw/zinc/10/50/63/343105063.db2.gz YXROZTITTRFFSG-UHFFFAOYSA-N -2 0 247.250 2.192 50 0 BEAARL CCCC(CCC(=O)[O-])(CCC(=O)[O-])C(C)=O ZINC000045028182 343521604 /nfs/dbraw/zinc/52/16/04/343521604.db2.gz HLKYDGZQCWSECQ-UHFFFAOYSA-N -2 0 244.287 2.092 50 0 BEAARL O=C([O-])c1ccc(Br)cc1[S-] ZINC000082164232 187281822 /nfs/dbraw/zinc/28/18/22/187281822.db2.gz ZHNJGPZUGQGIGC-UHFFFAOYSA-N -2 0 233.086 2.436 50 0 BEAARL CC(=C\C(=O)[O-])/C(=C/c1ccc(C)o1)C(=O)[O-] ZINC000000339842 190969250 /nfs/dbraw/zinc/96/92/50/190969250.db2.gz VYSHNWBPRAODAM-ZUVZAJTGSA-N -2 0 236.223 2.087 50 0 BEAARL CCC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])c1ccccc1 ZINC000039187296 169345974 /nfs/dbraw/zinc/34/59/74/169345974.db2.gz PIKMKWFGKRGJMK-GHMZBOCLSA-N -2 0 236.267 2.356 50 0 BEAARL CC[C@H](Cc1cccc(C(=O)[O-])c1)C(=O)[O-] ZINC000095831051 384403412 /nfs/dbraw/zinc/40/34/12/384403412.db2.gz WTJGDIRURPUBRC-SECBINFHSA-N -2 0 222.240 2.038 50 0 BEAARL O=C([O-])C[C@@H](C(=O)[O-])c1ccc(C2CC2)cc1 ZINC000004763483 384865517 /nfs/dbraw/zinc/86/55/17/384865517.db2.gz MTTZPLKVZPUBBK-LLVKDONJSA-N -2 0 234.251 2.207 50 0 BEAARL Cc1ccc(/C(=C\C(=O)[O-])C(=O)[O-])cc1Cl ZINC000011692816 178350422 /nfs/dbraw/zinc/35/04/22/178350422.db2.gz XIUQWUZNMKFNHT-VMPITWQZSA-N -2 0 240.642 2.201 50 0 BEAARL CC(C)(C)c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000000389734 342685929 /nfs/dbraw/zinc/68/59/29/342685929.db2.gz BJLUCDZIWWSFIB-UHFFFAOYSA-N -2 0 222.240 2.381 50 0 BEAARL O=C([O-])[C@@H]1CC[C@@H](c2ccccc2)C[C@@H]1C(=O)[O-] ZINC000004262289 342745672 /nfs/dbraw/zinc/74/56/72/342745672.db2.gz LDLKSTRLCYRBDW-UTUOFQBUSA-N -2 0 248.278 2.356 50 0 BEAARL O=C([O-])c1ccc(C(F)(F)F)cc1C(=O)[O-] ZINC000002567313 342724479 /nfs/dbraw/zinc/72/44/79/342724479.db2.gz VNLYHYHJIXGBFX-UHFFFAOYSA-N -2 0 234.129 2.102 50 0 BEAARL Cc1cc(C)cc(C[C@@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000005003902 342756274 /nfs/dbraw/zinc/75/62/74/342756274.db2.gz OSVJWRCCUIXRAQ-NSHDSACASA-N -2 0 236.267 2.021 50 0 BEAARL O=C([O-])C(C(=O)[O-])c1ccc2ccccc2c1 ZINC000013525859 342867256 /nfs/dbraw/zinc/86/72/56/342867256.db2.gz AULFAGGSDXWQEA-UHFFFAOYSA-N -2 0 230.219 2.093 50 0 BEAARL CC[C@@H](Sc1cccc(C(=O)[O-])c1)C(=O)[O-] ZINC000005059679 343139271 /nfs/dbraw/zinc/13/92/71/343139271.db2.gz ZXKXUKSNDDMFEK-SECBINFHSA-N -2 0 240.280 2.340 50 0 BEAARL CC(C)(C)C1C[C@H](C(=O)[O-])C[C@@H](C(=O)[O-])C1 ZINC000000345925 346413723 /nfs/dbraw/zinc/41/37/23/346413723.db2.gz XXNPTKXZIXYOFU-HTQZYQBOSA-N -2 0 228.288 2.234 50 0 BEAARL CCC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])c1ccccc1 ZINC000039187297 384109683 /nfs/dbraw/zinc/10/96/83/384109683.db2.gz PIKMKWFGKRGJMK-QWRGUYRKSA-N -2 0 236.267 2.356 50 0 BEAARL CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1 ZINC000004759609 168152443 /nfs/dbraw/zinc/15/24/43/168152443.db2.gz OUPWULBQQGPQFX-UHFFFAOYSA-N -2 0 214.261 2.132 50 0 BEAARL Cc1cc2cc(C(=O)[O-])c(C(=O)[O-])nc2cc1C ZINC000032099529 178293841 /nfs/dbraw/zinc/29/38/41/178293841.db2.gz JGAHTWZHTMWMSG-UHFFFAOYSA-N -2 0 245.234 2.248 50 0 BEAARL O=C([O-])[C@@H]1CC[C@H](c2ccccc2)C[C@H]1C(=O)[O-] ZINC000008473750 342799508 /nfs/dbraw/zinc/79/95/08/342799508.db2.gz LDLKSTRLCYRBDW-QJPTWQEYSA-N -2 0 248.278 2.356 50 0 BEAARL CC[C@H](CCCCCC(=O)[O-])C(=O)[O-] ZINC000002038207 187301822 /nfs/dbraw/zinc/30/18/22/187301822.db2.gz WUDDSDIHJHPJRP-MRVPVSSYSA-N -2 0 202.250 2.132 50 0 in-man BEAARL O=C([O-])C[C@H]1Sc2ccccc2[N-]C1=S ZINC000000169482 182486993 /nfs/dbraw/zinc/48/69/93/182486993.db2.gz HAOMOIXUTNJKCB-MRVPVSSYSA-N -2 0 239.321 2.375 50 0 BEAARL Cc1nc2cc(C(=O)[O-])c(C(=O)[O-])cc2s1 ZINC000000379458 180075802 /nfs/dbraw/zinc/07/58/02/180075802.db2.gz AKWZJSDZVFSBOW-UHFFFAOYSA-N -2 0 237.236 2.001 50 0 BEAARL O=C([O-])c1cccc2c(C(=O)[O-])cccc12 ZINC000045070868 356372642 /nfs/dbraw/zinc/37/26/42/356372642.db2.gz DFFZOPXDTCDZDP-UHFFFAOYSA-N -2 0 216.192 2.236 50 0 BEAARL O=C([O-])c1cc(Cl)c([O-])c(Cl)c1 ZINC000000156492 358081771 /nfs/dbraw/zinc/08/17/71/358081771.db2.gz AULKDLUOQCUNOK-UHFFFAOYSA-N -2 0 207.012 2.397 50 0 in-vitro BEAARL CCCc1oc(CCC(=O)[O-])c(C(=O)[O-])c1C ZINC000005844289 169607778 /nfs/dbraw/zinc/60/77/78/169607778.db2.gz WMCQWXZMVIETAO-UHFFFAOYSA-N -2 0 240.255 2.256 50 0 in-man BEAARL O=C([O-])CC[C@H](CC(=O)[O-])Cc1ccccc1 ZINC000002173656 383953975 /nfs/dbraw/zinc/95/39/75/383953975.db2.gz CMOATVGMPYFYJF-NSHDSACASA-N -2 0 236.267 2.185 50 0 BEAARL CC(C)(C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1 ZINC000002522729 383971585 /nfs/dbraw/zinc/97/15/85/383971585.db2.gz OZHQCWZLIYAJBL-UHFFFAOYSA-N -2 0 222.240 2.381 50 0 BEAARL O=Cc1c([O-])c(Cl)cc(Cl)c1[O-] ZINC000044832033 384361599 /nfs/dbraw/zinc/36/15/99/384361599.db2.gz XKXCIGBSRUOFGR-UHFFFAOYSA-N -2 0 207.012 2.217 50 0 BEAARL O=C([O-])c1ccc(-c2cncc(C(=O)[O-])c2)cc1 ZINC000065347757 385300993 /nfs/dbraw/zinc/30/09/93/385300993.db2.gz DGUGZZHMSXYXGM-UHFFFAOYSA-N -2 0 243.218 2.145 50 0 BEAARL CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)/C=C/C(=O)[O-] ZINC000004831039 168004463 /nfs/dbraw/zinc/00/44/63/168004463.db2.gz UURVMVVSZBXDJE-PTWJVPJASA-N -2 0 226.272 2.154 50 0 BEAARL CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)/C=C/C(=O)[O-] ZINC000004831037 168004746 /nfs/dbraw/zinc/00/47/46/168004746.db2.gz UURVMVVSZBXDJE-BGECEXQFSA-N -2 0 226.272 2.154 50 0 BEAARL C[C@H](CCCCC[C@H](C)C(=O)[O-])C(=O)[O-] ZINC000002029340 342714910 /nfs/dbraw/zinc/71/49/10/342714910.db2.gz AUZBAWMCVFJYAU-DTORHVGOSA-N -2 0 216.277 2.378 50 0 BEAARL C[C@H](Cc1ccc([C@@H](C)C(=O)[O-])cc1)C(=O)[O-] ZINC000022061315 343038039 /nfs/dbraw/zinc/03/80/39/343038039.db2.gz DIVLBIVDYADZPL-RKDXNWHRSA-N -2 0 236.267 2.138 50 0 world BEAARL O=C([O-])c1ccc2c3c(ccc(C(=O)[O-])c31)CC2 ZINC000000391484 345255080 /nfs/dbraw/zinc/25/50/80/345255080.db2.gz MCTYNCQPNKIMCL-UHFFFAOYSA-N -2 0 242.230 2.335 50 0 BEAARL CC(=C/C(=O)[O-])/C(=C\c1ccc(C)o1)C(=O)[O-] ZINC000012654560 188341421 /nfs/dbraw/zinc/34/14/21/188341421.db2.gz VYSHNWBPRAODAM-ZPRNNRRZSA-N -2 0 236.223 2.087 50 0 biogenic BEAARL CC[C@@H](c1ccc(C)cc1)C(C(=O)[O-])C(=O)[O-] ZINC000075261198 356925955 /nfs/dbraw/zinc/92/59/55/356925955.db2.gz RHDRLTIYFIRMNS-JTQLQIEISA-N -2 0 236.267 2.274 50 0 BEAARL O=C([O-])CC12CC=CCC1(C(=O)[O-])CC=CC2 ZINC000045070652 182432384 /nfs/dbraw/zinc/43/23/84/182432384.db2.gz IMNJCPNCYDHCDF-UHFFFAOYSA-N -2 0 236.267 2.219 50 0 BEAARL S=c1nc2c([n-]c3ccccc32)n[n-]1 ZINC000001471035 183314411 /nfs/dbraw/zinc/31/44/11/183314411.db2.gz MZSGXOVJJSKNAZ-UHFFFAOYSA-N -2 0 202.242 2.169 50 0 BEAARL O=C([O-])CCCc1c2ccccc2[nH]c1C(=O)[O-] ZINC000000391345 383861983 /nfs/dbraw/zinc/86/19/83/383861983.db2.gz IAFOXRHFSQERNU-UHFFFAOYSA-N -2 0 247.250 2.273 50 0 BEAARL CCC[C@H](C(=O)[O-])[C@H](C(=O)[O-])c1ccccc1 ZINC000039187295 384109505 /nfs/dbraw/zinc/10/95/05/384109505.db2.gz PIKMKWFGKRGJMK-WDEREUQCSA-N -2 0 236.267 2.356 50 0 BEAARL CCCc1c([O-])ccc2c(=O)cc(C(=O)[O-])oc21 ZINC000000133107 342676438 /nfs/dbraw/zinc/67/64/38/342676438.db2.gz NMDHZMHZYAXOFC-UHFFFAOYSA-N -2 0 248.234 2.149 50 0 BEAARL O=C([O-])C(C(=O)[O-])c1cccc2ccccc21 ZINC000001641452 342706868 /nfs/dbraw/zinc/70/68/68/342706868.db2.gz MTWVMHFXOXGTCR-UHFFFAOYSA-N -2 0 230.219 2.093 50 0 BEAARL CCCC[C@H](CC)COP(=O)([O-])[O-] ZINC000001673631 342708044 /nfs/dbraw/zinc/70/80/44/342708044.db2.gz LJKDOMVGKKPJBH-QMMMGPOBSA-N -2 0 210.210 2.312 50 0 BEAARL CCCCc1c(C(=O)[O-])cccc1C(=O)[O-] ZINC000002116201 363199157 /nfs/dbraw/zinc/19/91/57/363199157.db2.gz XBVFRINUJXHFCH-UHFFFAOYSA-N -2 0 222.240 2.426 50 0 biogenic BEAARL CCC[C@](CC(=O)[O-])(C(=O)[O-])c1ccccc1 ZINC000000129439 363284218 /nfs/dbraw/zinc/28/42/18/363284218.db2.gz AOLREBWZLIOCII-CYBMUJFWSA-N -2 0 236.267 2.284 50 0 BEAARL O=C([O-])CC12C[C@H]3C[C@@H](C1)CC(C(=O)[O-])(C3)C2 ZINC000000333455 182432138 /nfs/dbraw/zinc/43/21/38/182432138.db2.gz YQXJBYAQGPMUEP-RFZWMSCOSA-N -2 0 238.283 2.132 50 0 BEAARL O=C([O-])[C@@H]1CC[C@H](c2ccccc2)C[C@@H]1C(=O)[O-] ZINC000013857453 182544109 /nfs/dbraw/zinc/54/41/09/182544109.db2.gz LDLKSTRLCYRBDW-TUAOUCFPSA-N -2 0 248.278 2.356 50 0 BEAARL O=C([O-])c1cc(-c2ccccc2)c(C(=O)[O-])cn1 ZINC000000327783 182551284 /nfs/dbraw/zinc/55/12/84/182551284.db2.gz XFFZVIRSYFJKEX-UHFFFAOYSA-N -2 0 243.218 2.145 50 0 BEAARL CCC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])c1ccccc1 ZINC000039187298 169346436 /nfs/dbraw/zinc/34/64/36/169346436.db2.gz PIKMKWFGKRGJMK-MNOVXSKESA-N -2 0 236.267 2.356 50 0 BEAARL O=C([O-])C[C@@H](CCCc1ccccc1)C(=O)[O-] ZINC000001706001 383925517 /nfs/dbraw/zinc/92/55/17/383925517.db2.gz ZZJMHFGRUXTWRG-LLVKDONJSA-N -2 0 236.267 2.185 50 0 BEAARL O=P([O-])([O-])Oc1ccc2ccccc2c1 ZINC000002242752 388573019 /nfs/dbraw/zinc/57/30/19/388573019.db2.gz CQTZJAKSNDFPOB-UHFFFAOYSA-N -2 0 224.152 2.311 50 0 in-vitro BEAARL O=C([O-])CCCc1cc(F)c(F)c([O-])c1F ZINC000091692221 388649974 /nfs/dbraw/zinc/64/99/74/388649974.db2.gz UCXQYZXFLUGSBW-UHFFFAOYSA-N -2 0 234.173 2.217 50 0 BEAARL Cc1c(Cl)c(=O)oc2cc(O)cc(O)c12 ZINC000004387723 342747437 /nfs/dbraw/zinc/74/74/37/342747437.db2.gz AHJNZRDMIZWOFG-UHFFFAOYSA-N -2 0 226.615 2.166 50 0 biogenic BEAARL O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000016429546 342910848 /nfs/dbraw/zinc/91/08/48/342910848.db2.gz IMXDIGVTMPQHMD-UHFFFAOYSA-N -2 0 232.191 2.343 50 0 BEAARL O=C([O-])C[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000004771974 344209006 /nfs/dbraw/zinc/20/90/06/344209006.db2.gz ZUYLPFIRBGKDRV-MRVPVSSYSA-N -2 0 242.658 2.058 50 0 BEAARL CC[C@@H](Sc1ccc(C(=O)[O-])cc1)C(=O)[O-] ZINC000000405802 346418786 /nfs/dbraw/zinc/41/87/86/346418786.db2.gz HYLPMHRAJMQAET-SECBINFHSA-N -2 0 240.280 2.340 50 0 BEAARL O=C([O-])[C@@H]1C[C@@H](c2ccccc2)CC[C@@H]1C(=O)[O-] ZINC000002570078 182540251 /nfs/dbraw/zinc/54/02/51/182540251.db2.gz LDLKSTRLCYRBDW-SDDRHHMPSA-N -2 0 248.278 2.356 50 0 BEAARL O=C([O-])[C@@H]1C[C@H](c2ccccc2)CC[C@@H]1C(=O)[O-] ZINC000008473744 182540902 /nfs/dbraw/zinc/54/09/02/182540902.db2.gz LDLKSTRLCYRBDW-GRYCIOLGSA-N -2 0 248.278 2.356 50 0 BEAARL [O-]C1=NC([N-]c2nc3ccccc3s2)N=C1 ZINC000008436486 183305841 /nfs/dbraw/zinc/30/58/41/183305841.db2.gz ZSGLGLNTWLIZOJ-UHFFFAOYSA-N -2 0 232.268 2.469 50 0 BEAARL O=C([O-])CC(CCc1ccccc1)CC(=O)[O-] ZINC000004755727 384080754 /nfs/dbraw/zinc/08/07/54/384080754.db2.gz QYQNNFUGBYCTJH-UHFFFAOYSA-N -2 0 236.267 2.185 50 0 BEAARL CC(=C(C(=O)[O-])C(=O)[O-])c1c[nH]c2ccccc12 ZINC000066323462 398091086 /nfs/dbraw/zinc/09/10/86/398091086.db2.gz DLICVCMABOEGAP-UHFFFAOYSA-N -2 0 245.234 2.111 50 0 BEAARL O=C([O-])c1ccccc1C(=O)c1ccc(O)cc1 ZINC000000394746 342686017 /nfs/dbraw/zinc/68/60/17/342686017.db2.gz YGTUPRIZNBMOFV-UHFFFAOYSA-N -2 0 242.230 2.321 50 0 BEAARL O=C(c1ccccc1[O-])c1ccccc1[O-] ZINC000000404363 342686667 /nfs/dbraw/zinc/68/66/67/342686667.db2.gz YIYBRXKMQFDHSM-UHFFFAOYSA-N -2 0 214.220 2.329 50 0 in-vitro BEAARL CC(=C\C(=O)[O-])/C(=C/c1ccccc1)C(=O)[O-] ZINC000004644781 342750003 /nfs/dbraw/zinc/75/00/03/342750003.db2.gz MPVJIYIIVIHOMK-BGZVTZOUSA-N -2 0 232.235 2.186 50 0 BEAARL Cc1cc(C)cc(C[C@H](CC(=O)[O-])C(=O)[O-])c1 ZINC000005003903 342756367 /nfs/dbraw/zinc/75/63/67/342756367.db2.gz OSVJWRCCUIXRAQ-LLVKDONJSA-N -2 0 236.267 2.021 50 0 BEAARL O=C([O-])[C@@H]1CC[C@@H](c2ccccc2)C[C@H]1C(=O)[O-] ZINC000008473748 342799497 /nfs/dbraw/zinc/79/94/97/342799497.db2.gz LDLKSTRLCYRBDW-IJLUTSLNSA-N -2 0 248.278 2.356 50 0 BEAARL C[C@@H](C(=O)[O-])c1ccc(C[C@H](C)C(=O)[O-])cc1 ZINC000022061312 343037985 /nfs/dbraw/zinc/03/79/85/343037985.db2.gz DIVLBIVDYADZPL-DTWKUNHWSA-N -2 0 236.267 2.138 50 0 world BEAARL CC[C@H](Sc1ccc(C(=O)[O-])cc1)C(=O)[O-] ZINC000000405801 346418470 /nfs/dbraw/zinc/41/84/70/346418470.db2.gz HYLPMHRAJMQAET-VIFPVBQESA-N -2 0 240.280 2.340 50 0 BEAARL CC(=C/C(=O)[O-])/C(=C/c1ccccc1)C(=O)[O-] ZINC000001513779 356116787 /nfs/dbraw/zinc/11/67/87/356116787.db2.gz MPVJIYIIVIHOMK-JLUCNAMBSA-N -2 0 232.235 2.186 50 0 BEAARL O=C([O-])c1ccc2cccc(C(=O)[O-])c2c1 ZINC000039349081 182573310 /nfs/dbraw/zinc/57/33/10/182573310.db2.gz JSKSILUXAHIKNP-UHFFFAOYSA-N -2 0 216.192 2.236 50 0 BEAARL O=C([O-])CCCCCCCCC(=O)[O-] ZINC000001531045 383902663 /nfs/dbraw/zinc/90/26/63/383902663.db2.gz CXMXRPHRNRROMY-UHFFFAOYSA-N -2 0 202.250 2.276 50 0 endogenous,in-man BEAARL CC[C@@H](C)c1cc(C(=O)[O-])cc(C(=O)[O-])c1O ZINC000004028976 384035191 /nfs/dbraw/zinc/03/51/91/384035191.db2.gz JPARVKBAXSLIOA-ZCFIWIBFSA-N -2 0 238.239 2.302 50 0 biogenic BEAARL C[C@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1 ZINC000004760065 177069673 /nfs/dbraw/zinc/06/96/73/177069673.db2.gz HJPDHTDUPWGUHP-QMMMGPOBSA-N -2 0 214.261 2.132 50 0 in-vitro BEAARL O=C([O-])c1cccc2cccc(C(=O)[O-])c21 ZINC000000134881 342676392 /nfs/dbraw/zinc/67/63/92/342676392.db2.gz HRRDCWDFRIJIQZ-UHFFFAOYSA-N -2 0 216.192 2.236 50 0 BEAARL Cc1c2cc(C(=O)[O-])cnc2sc1C(=O)[O-] ZINC000012810430 342858603 /nfs/dbraw/zinc/85/86/03/342858603.db2.gz FZWOHGUVKJGXSJ-UHFFFAOYSA-N -2 0 237.236 2.001 50 0 BEAARL C[C@H](Cc1ccc([C@H](C)C(=O)[O-])cc1)C(=O)[O-] ZINC000022061321 343038038 /nfs/dbraw/zinc/03/80/38/343038038.db2.gz DIVLBIVDYADZPL-BDAKNGLRSA-N -2 0 236.267 2.138 50 0 world BEAARL O=C([O-])CCC1(CC(=O)[O-])CCCCC1 ZINC000231485617 182434992 /nfs/dbraw/zinc/43/49/92/182434992.db2.gz BOKIRPUSQNSUMB-UHFFFAOYSA-N -2 0 214.261 2.276 50 0 BEAARL 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50 0 BEAARL O=C([O-])c1cccc(C(F)(F)F)c1C(=O)[O-] ZINC000005426383 182576629 /nfs/dbraw/zinc/57/66/29/182576629.db2.gz VZPPTOVECQZCTO-UHFFFAOYSA-N -2 0 234.129 2.102 50 0 BEAARL O=C([O-])C[C@@H]1Sc2ccccc2[N-]C1=S ZINC000000169483 383839742 /nfs/dbraw/zinc/83/97/42/383839742.db2.gz HAOMOIXUTNJKCB-QMMMGPOBSA-N -2 0 239.321 2.375 50 0 BEAARL Cc1cc(C)c(C=C(C(=O)[O-])C(=O)[O-])c(C)c1 ZINC000002505163 383965870 /nfs/dbraw/zinc/96/58/70/383965870.db2.gz PBMGVIYYNZYRFS-UHFFFAOYSA-N -2 0 234.251 2.164 50 0 BEAARL CC[C@H](C)c1cc(C(=O)[O-])cc(C(=O)[O-])c1O ZINC000004028977 384036726 /nfs/dbraw/zinc/03/67/26/384036726.db2.gz JPARVKBAXSLIOA-LURJTMIESA-N -2 0 238.239 2.302 50 0 biogenic BEAARL O=C([O-])C[C@@H](C(=O)[O-])c1ccc2ccccc2c1 ZINC000071773954 384178257 /nfs/dbraw/zinc/17/82/57/384178257.db2.gz DWQYQZVWXZNOEU-GFCCVEGCSA-N -2 0 244.246 2.483 50 0 BEAARL CC[C@H](Sc1ccccc1C(=O)[O-])C(=O)[O-] ZINC000005059317 171595899 /nfs/dbraw/zinc/59/58/99/171595899.db2.gz BUEUYGKCEJEYAL-QMMMGPOBSA-N -2 0 240.280 2.340 50 0 BEAARL C[C@@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1 ZINC000000399102 176062467 /nfs/dbraw/zinc/06/24/67/176062467.db2.gz HJPDHTDUPWGUHP-MRVPVSSYSA-N -2 0 214.261 2.132 50 0 in-vitro BEAARL CC(C)(C)[C@@H]1C[C@@H](C(=O)[O-])C[C@@H](C(=O)[O-])C1 ZINC000248203464 518947139 /nfs/dbraw/zinc/94/71/39/518947139.db2.gz XXNPTKXZIXYOFU-BRPSZJMVSA-N -2 0 228.288 2.234 50 0 BEAARL O=C([O-])Cc1ccc2cc(CC(=O)[O-])ccc2c1 ZINC000034334267 1170548099 /nfs/dbraw/zinc/54/80/99/1170548099.db2.gz SEWCZUZXZFNNJR-UHFFFAOYSA-N -2 0 244.246 2.094 50 0 BEAARL CCC(CC(=O)[O-])(CC(=O)[O-])c1ccccc1 ZINC000000393699 168311490 /nfs/dbraw/zinc/31/14/90/168311490.db2.gz QGUKASLBZHWGCO-UHFFFAOYSA-N -2 0 236.267 2.284 50 0 BEAARL O=C([O-])c1cc(Cl)c([O-])c(Cl)c1O ZINC000005749087 342769409 /nfs/dbraw/zinc/76/94/09/342769409.db2.gz FCOWQHCAVUUGCS-UHFFFAOYSA-N -2 0 223.011 2.103 50 0 BEAARL O=C([O-])c1cc(Br)ccc1[S-] ZINC000039207461 343386987 /nfs/dbraw/zinc/38/69/87/343386987.db2.gz UINIBOQGXIFOQN-UHFFFAOYSA-N -2 0 233.086 2.436 50 0 BEAARL O=C([O-])c1cccc(-c2cncc(C(=O)[O-])c2)c1 ZINC000065347740 182575713 /nfs/dbraw/zinc/57/57/13/182575713.db2.gz NQVZYGPMEZNLCN-UHFFFAOYSA-N -2 0 243.218 2.145 50 0 BEAARL S=C([S-])[N-]c1ccc2n[nH]cc2c1 ZINC000043277633 183312339 /nfs/dbraw/zinc/31/23/39/183312339.db2.gz GFCFYWGEJQLGNX-UHFFFAOYSA-N -2 0 209.299 2.190 50 0 BEAARL CC[C@@H](CCCCCC(=O)[O-])C(=O)[O-] ZINC000002038206 384503832 /nfs/dbraw/zinc/50/38/32/384503832.db2.gz WUDDSDIHJHPJRP-QMMMGPOBSA-N -2 0 202.250 2.132 50 0 in-man BEAARL O=C([O-])C[C@@]12C[C@H]3C[C@@H](C1)C[C@](C(=O)[O-])(C3)C2 ZINC000100245640 384626454 /nfs/dbraw/zinc/62/64/54/384626454.db2.gz YQXJBYAQGPMUEP-PUKADYQLSA-N -2 0 238.283 2.132 50 0 BEAARL O=C([O-])C1=C(C(=O)[O-])CC2=C(CCCC2)C1 ZINC000043214623 387274060 /nfs/dbraw/zinc/27/40/60/387274060.db2.gz IEXZHSYCGJDBJA-UHFFFAOYSA-N -2 0 222.240 2.117 50 0 BEAARL CC(C)(C)C1C[C@@H](C(=O)[O-])C[C@H](C(=O)[O-])C1 ZINC000000345924 166546431 /nfs/dbraw/zinc/54/64/31/166546431.db2.gz XXNPTKXZIXYOFU-YUMQZZPRSA-N -2 0 228.288 2.234 50 0 BEAARL C[C@H](C(=O)[O-])[C@H](C(=O)[O-])[C@H](C)c1ccccc1 ZINC000101124824 410752454 /nfs/dbraw/zinc/75/24/54/410752454.db2.gz AOOUEKJMMFRAPN-WCABBAIRSA-N -2 0 236.267 2.212 50 0 BEAARL O=C([O-])c1ccc2cc(C(=O)[O-])ccc2c1 ZINC000000156288 342677912 /nfs/dbraw/zinc/67/79/12/342677912.db2.gz RXOHFPCZGPKIRD-UHFFFAOYSA-N -2 0 216.192 2.236 50 0 in-vivo BEAARL CC(C)c1ccc(C(=O)[O-])cc1[S@@](=O)[O-] ZINC000039170368 537861391 /nfs/dbraw/zinc/86/13/91/537861391.db2.gz YSWFEMNXQJGYBW-UHFFFAOYSA-N -2 0 228.269 2.089 50 0 BEAARL O=C([O-])c1ccc2ccccc2c1C(=O)[O-] ZINC000001571200 356967335 /nfs/dbraw/zinc/96/73/35/356967335.db2.gz KYTZHLUVELPASH-UHFFFAOYSA-N -2 0 216.192 2.236 50 0 BEAARL O=C([O-])c1ccnc(-c2ccc(F)cc2[O-])c1 ZINC000065347485 385300723 /nfs/dbraw/zinc/30/07/23/385300723.db2.gz QRFYUJGNTRMAKM-UHFFFAOYSA-N -2 0 233.198 2.292 50 0 BEAARL C[C@@H](Cc1ccc([C@H](C)C(=O)[O-])cc1)C(=O)[O-] ZINC000022061318 175771739 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