smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[C@@H](N)c1cc(C)ccc1O 104672631 573157193 /nfs/dbraw/zinc/15/71/93/573157193.db2.gz ZFMFIKJEXLOYEG-SNVBAGLBSA-N 0 1 179.219 1.289 10 10 ADCEMN CC[C@H]([NH3+])c1c([O-])cc(O)cc1F 238309344 573224277 /nfs/dbraw/zinc/22/42/77/573224277.db2.gz OAZKTGTUBYRDTR-ZETCQYMHSA-N 0 1 185.198 1.647 10 10 ADCEMN CC[C@H]([NH3+])c1ccc(N)c(F)c1[O-] 238316570 573249305 /nfs/dbraw/zinc/24/93/05/573249305.db2.gz NUBIVAMUQDQIJX-LURJTMIESA-N 0 1 184.214 1.523 10 10 ADCEMN COc1ccc([N+]([O-])=NC#N)cc1 105359420 573261276 /nfs/dbraw/zinc/26/12/76/573261276.db2.gz ASWQDDWBAMWIJB-KHPPLWFESA-N 0 1 177.163 1.770 10 10 ADCEMN CC[C@H](N)C(=O)c1ccc(O)c(O)c1 74245098 573284731 /nfs/dbraw/zinc/28/47/31/573284731.db2.gz SRELCPJJZUFVLV-ZETCQYMHSA-N 0 1 195.218 1.018 10 10 ADCEMN C=CC=CC(C=O)C(=O)OC 238355683 573338719 /nfs/dbraw/zinc/33/87/19/573338719.db2.gz HSQRUBMHGPJQKB-YTXTXJHMSA-N 0 1 154.165 1.344 10 10 ADCEMN C[C@H]([NH3+])c1cc(O)c(F)cc1[O-] 238422930 573512087 /nfs/dbraw/zinc/51/20/87/573512087.db2.gz WCCBFBXAONWMFR-BYPYZUCNSA-N 0 1 171.171 1.257 10 10 ADCEMN C[C@@H]([NH3+])c1c(Cl)ccc(O)c1[O-] 257955927 573137608 /nfs/dbraw/zinc/13/76/08/573137608.db2.gz BIZIGTXNDDOFMJ-SCSAIBSYSA-N 0 1 187.626 1.771 10 10 ADCEMN CC[C@H]([NH3+])c1cc(O)cc(F)c1[O-] 238313903 573212181 /nfs/dbraw/zinc/21/21/81/573212181.db2.gz AUPRKBIISHQIDM-QMMMGPOBSA-N 0 1 185.198 1.647 10 10 ADCEMN CC[C@H]([NH3+])c1c(N)ccc(F)c1[O-] 238309117 573223036 /nfs/dbraw/zinc/22/30/36/573223036.db2.gz GKGCMHPVDXHZJB-LURJTMIESA-N 0 1 184.214 1.523 10 10 ADCEMN CC[C@H]([NH3+])c1ccc(F)c(O)c1[O-] 238316050 573244620 /nfs/dbraw/zinc/24/46/20/573244620.db2.gz IEFHQDGGZQRNTC-ZETCQYMHSA-N 0 1 185.198 1.647 10 10 ADCEMN N#C[N-][N+](=O)c1ccccc1[N+](=O)[O-] 105359379 573258908 /nfs/dbraw/zinc/25/89/08/573258908.db2.gz JBRFYKBZOOUUJZ-KTKRTIGZSA-N 0 1 192.134 1.670 10 10 ADCEMN N#C[N-][N+](=O)c1cccc([N+](=O)[O-])c1 105359386 573259034 /nfs/dbraw/zinc/25/90/34/573259034.db2.gz OSBOHNBMGKKKCL-KTKRTIGZSA-N 0 1 192.134 1.670 10 10 ADCEMN ONCc1cc(Cl)cc(F)c1O 257981743 573259163 /nfs/dbraw/zinc/25/91/63/573259163.db2.gz DVPOEAGRVWVTCC-UHFFFAOYSA-N 0 1 191.589 1.664 10 10 ADCEMN CN(C)c1ccc([N+]([O-])=NC#N)cc1 105359430 573262547 /nfs/dbraw/zinc/26/25/47/573262547.db2.gz WFJXPNJKLIYEDR-QBFSEMIESA-N 0 1 190.206 1.828 10 10 ADCEMN COc1ccccc1[N+]([O-])=NC#N 105359402 573262582 /nfs/dbraw/zinc/26/25/82/573262582.db2.gz HEDFRELSKJTEFI-KHPPLWFESA-N 0 1 177.163 1.770 10 10 ADCEMN COc1cccc([N+]([O-])=NC#N)c1 105359411 573262903 /nfs/dbraw/zinc/26/29/03/573262903.db2.gz LUIFFCPYIVZEKQ-KHPPLWFESA-N 0 1 177.163 1.770 10 10 ADCEMN Cn1ccc2c(C[NH3+])c([O-])ccc21 107125396 573363552 /nfs/dbraw/zinc/36/35/52/573363552.db2.gz JUTXTYOLMOQVEP-UHFFFAOYSA-N 0 1 176.219 1.343 10 10 ADCEMN C[C@H]([NH3+])c1c(C(=O)[O-])ccc(F)c1O 211723997 573390366 /nfs/dbraw/zinc/39/03/66/573390366.db2.gz UCZAWPNUHUZPKI-BYPYZUCNSA-N 0 1 199.181 1.249 10 10 ADCEMN C[C@@H]([NH3+])c1cscc1[O-] 238379146 573392553 /nfs/dbraw/zinc/39/25/53/573392553.db2.gz CYFZMLAXZPJBTM-SCSAIBSYSA-N 0 1 143.211 1.473 10 10 ADCEMN CC[C@H]([NH3+])c1c(F)ccc(OC)c1[O-] 211751795 573422143 /nfs/dbraw/zinc/42/21/43/573422143.db2.gz KWTLGMJVRYYBIX-ZETCQYMHSA-N 0 1 199.225 1.950 10 10 ADCEMN C[C@@H]([NH3+])c1cc(O)c(F)cc1[O-] 238424951 573522331 /nfs/dbraw/zinc/52/23/31/573522331.db2.gz WCCBFBXAONWMFR-SCSAIBSYSA-N 0 1 171.171 1.257 10 10 ADCEMN C[NH2+]Cc1c([O-])ccc(F)c1Cl 107350578 573542704 /nfs/dbraw/zinc/54/27/04/573542704.db2.gz KKMKWGLETIDDCF-UHFFFAOYSA-N 0 1 189.617 1.904 10 10 ADCEMN CNCN(C)c1ccc2c(c1)CCO2 258795090 573575137 /nfs/dbraw/zinc/57/51/37/573575137.db2.gz CTVFSHOIDMHWGY-UHFFFAOYSA-N 0 1 192.262 1.235 10 10 ADCEMN Cc1cc(F)c([O-])c(C[NH3+])c1 211957299 573616145 /nfs/dbraw/zinc/61/61/45/573616145.db2.gz BVZUKQVPVZVPNN-UHFFFAOYSA-N 0 1 155.172 1.298 10 10 ADCEMN O=C1OC[C@@H]2CCCC[C@H]2C1=CO 393544215 573632088 /nfs/dbraw/zinc/63/20/88/573632088.db2.gz CWLAIBWYXYYFSD-NLHCUKTESA-N 0 1 182.219 1.792 10 10 ADCEMN O=C1OC[C@@H]2CCCC[C@@H]2C1=CO 393544214 573635083 /nfs/dbraw/zinc/63/50/83/573635083.db2.gz CWLAIBWYXYYFSD-LSUQNPSCSA-N 0 1 182.219 1.792 10 10 ADCEMN Cc1cc(C=O)c([O-])c(C[NH+](C)C)c1 75581246 573635956 /nfs/dbraw/zinc/63/59/56/573635956.db2.gz QXUMUFQEOAHANE-UHFFFAOYSA-N 0 1 193.246 1.575 10 10 ADCEMN CCc1cc(F)c([O-])c(C[NH3+])c1 211976912 573637525 /nfs/dbraw/zinc/63/75/25/573637525.db2.gz BJWPCKNXJYAGJZ-UHFFFAOYSA-N 0 1 169.199 1.552 10 10 ADCEMN CNCN(C)c1ccc(OC)cc1 258834136 573647131 /nfs/dbraw/zinc/64/71/31/573647131.db2.gz HLBIXYJVLLWDJY-UHFFFAOYSA-N 0 1 180.251 1.308 10 10 ADCEMN COc1ccc(N(C)CN)cc1OC 258850065 573659464 /nfs/dbraw/zinc/65/94/64/573659464.db2.gz IVNAFQNIHOYQKQ-UHFFFAOYSA-N 0 1 196.250 1.056 10 10 ADCEMN N#[N+]C=C([O-])C1CCCCCC1 259543117 573659488 /nfs/dbraw/zinc/65/94/88/573659488.db2.gz BWNFUCFQZNOAQQ-UHFFFAOYSA-N 0 1 166.224 1.827 10 10 ADCEMN Cc1ccc(O)c2c1C(=O)C(C)C2=O 238472119 573663065 /nfs/dbraw/zinc/66/30/65/573663065.db2.gz MDAMCBSNTHSIHW-LURJTMIESA-N 0 1 190.198 1.716 10 10 ADCEMN CCOc1ccc(N(C)CN)cc1F 258860942 573663514 /nfs/dbraw/zinc/66/35/14/573663514.db2.gz JYNDLEIBLTXYKB-UHFFFAOYSA-N 0 1 198.241 1.577 10 10 ADCEMN COc1ccc(N(C)CN)c(C)c1C 258890763 573713378 /nfs/dbraw/zinc/71/33/78/573713378.db2.gz MZKABDYRQGTESR-UHFFFAOYSA-N 0 1 194.278 1.664 10 10 ADCEMN [N-]=[N+]=NCc1cnc(F)[nH]1 142922269 573724022 /nfs/dbraw/zinc/72/40/22/573724022.db2.gz UJGLGLSBDYOTCL-UHFFFAOYSA-N 0 1 141.109 1.359 10 10 ADCEMN CC[C@H]1CC(C=O)C(=O)O1 100208698 573778400 /nfs/dbraw/zinc/77/84/00/573778400.db2.gz SVVLJJMQINRCJG-OVCGOVNKSA-N 0 1 142.154 1.154 10 10 ADCEMN Cc1c(F)cc2c(c1[O-])[C@H]([NH3+])CC2 238503191 573786308 /nfs/dbraw/zinc/78/63/08/573786308.db2.gz VMRRODKVIPDUHK-MRVPVSSYSA-N 0 1 181.210 1.786 10 10 ADCEMN [N-]=[N+]=NCC(=O)c1ccco1 108433156 573792581 /nfs/dbraw/zinc/79/25/81/573792581.db2.gz PZNJRFVTZJDNCH-UHFFFAOYSA-N 0 1 151.125 1.773 10 10 ADCEMN Cc1cccc([C@@H](N)C(F)F)c1O 238541853 573856643 /nfs/dbraw/zinc/85/66/43/573856643.db2.gz HGGXPRPQXPOHLU-SSDOTTSWSA-N 0 1 187.189 1.966 10 10 ADCEMN CCOc1ccc(N(C)CN)cc1C 258978605 573872151 /nfs/dbraw/zinc/87/21/51/573872151.db2.gz XTTGYHXNLQMGGO-UHFFFAOYSA-N 0 1 194.278 1.746 10 10 ADCEMN CONCc1ccc(F)c(F)c1O 258179067 573913369 /nfs/dbraw/zinc/91/33/69/573913369.db2.gz WLCXVJJDAUKXIK-UHFFFAOYSA-N 0 1 189.161 1.321 10 10 ADCEMN Oc1cnn(Cc2ccccc2O)c1 257909310 573933061 /nfs/dbraw/zinc/93/30/61/573933061.db2.gz IUGHZBGBPWOYGH-UHFFFAOYSA-N 0 1 190.202 1.343 10 10 ADCEMN Cc1nnc(SCCCN=[N+]=[N-])[nH]1 42416469 573945468 /nfs/dbraw/zinc/94/54/68/573945468.db2.gz GOPGDJSTUSKVIY-UHFFFAOYSA-N 0 1 198.255 1.906 10 10 ADCEMN Cc1nnc(SCCN=[N+]=[N-])[nH]1 42416468 573945636 /nfs/dbraw/zinc/94/56/36/573945636.db2.gz ZNRZGJFZQJAEJE-UHFFFAOYSA-N 0 1 184.228 1.516 10 10 ADCEMN CC(=O)c1cc(Cl)cc(C[NH3+])c1[O-] 87567897 573951039 /nfs/dbraw/zinc/95/10/39/573951039.db2.gz FMYONNPUVLTLSQ-UHFFFAOYSA-N 0 1 199.637 1.707 10 10 ADCEMN COCc1cccc([C@H](C)[NH3+])c1[O-] 257911920 573957286 /nfs/dbraw/zinc/95/72/86/573957286.db2.gz AWZKOZRQUCVZKX-ZETCQYMHSA-N 0 1 181.235 1.558 10 10 ADCEMN CC(=O)[C@H]([NH3+])c1ccc(Cl)cc1[O-] 104492602 574011125 /nfs/dbraw/zinc/01/11/25/574011125.db2.gz ZPNGXNFHRGXTGH-VIFPVBQESA-N 0 1 199.637 1.634 10 10 ADCEMN CC(=O)[C@H](N)c1cc(Cl)ccc1O 104492617 574011174 /nfs/dbraw/zinc/01/11/74/574011174.db2.gz XBRXZRJVURPXED-VIFPVBQESA-N 0 1 199.637 1.634 10 10 ADCEMN CC(=O)[C@H]([NH3+])c1cc(Cl)ccc1[O-] 104492617 574011180 /nfs/dbraw/zinc/01/11/80/574011180.db2.gz XBRXZRJVURPXED-VIFPVBQESA-N 0 1 199.637 1.634 10 10 ADCEMN CC(=O)[C@@H]([NH3+])c1ccc(Cl)cc1[O-] 104492609 574011299 /nfs/dbraw/zinc/01/12/99/574011299.db2.gz ZPNGXNFHRGXTGH-SECBINFHSA-N 0 1 199.637 1.634 10 10 ADCEMN CC(=O)[C@H](N)c1c(O)ccc(F)c1C 104497320 574012081 /nfs/dbraw/zinc/01/20/81/574012081.db2.gz NPLPAOUVRXYOJK-JTQLQIEISA-N 0 1 197.209 1.429 10 10 ADCEMN CC[C@@H]([NH3+])c1c(F)ccc(OC)c1[O-] 104516510 574021573 /nfs/dbraw/zinc/02/15/73/574021573.db2.gz KWTLGMJVRYYBIX-SSDOTTSWSA-N 0 1 199.225 1.950 10 10 ADCEMN c1csc(SCc2nnc[nH]2)n1 1188660320 761581908 /nfs/dbraw/zinc/58/19/08/761581908.db2.gz LTJHSBDOUMOISH-UHFFFAOYSA-N 0 1 198.276 1.554 10 10 ADCEMN COC(=O)C(=CO)c1ccccc1 141309598 1169203406 /nfs/dbraw/zinc/20/34/06/1169203406.db2.gz GOCBVHULKMGJSR-CLFYSBASSA-N 0 1 178.187 1.759 10 10 ADCEMN C[C@H]1c2cc(O)c(O)cc2CCN1C 1715917 571681693 /nfs/dbraw/zinc/68/16/93/571681693.db2.gz RKMGOUZXGHZLBJ-ZETCQYMHSA-N 0 1 193.246 1.647 10 10 endogenous,in-man ADCEMN Cc1cc(=O)c2c(O)c(O)ccc2o1 199140 571683980 /nfs/dbraw/zinc/68/39/80/571683980.db2.gz AVOHNZXRDPSFMI-UHFFFAOYSA-N 0 1 192.170 1.513 10 10 ADCEMN Cc1cc([O-])c(C[NH3+])c(Cl)c1 214015950 571703822 /nfs/dbraw/zinc/70/38/22/571703822.db2.gz IJJUBLWLMHNJSM-UHFFFAOYSA-N 0 1 171.627 1.813 10 10 ADCEMN Cn1sc2cc(O)c(O)cc2c1=O 116655425 571715845 /nfs/dbraw/zinc/71/58/45/571715845.db2.gz XQTNNZHXVOZDKC-UHFFFAOYSA-N 0 1 197.215 1.011 10 10 ADCEMN Cc1ccc(Cl)c(O)c1CNO 214505835 571796608 /nfs/dbraw/zinc/79/66/08/571796608.db2.gz ULBBLQLMPOVEBB-UHFFFAOYSA-N 0 1 187.626 1.833 10 10 ADCEMN CC([S-])=CC(=O)C(F)(F)F 5132100 571831821 /nfs/dbraw/zinc/83/18/21/571831821.db2.gz YSLSNPAXNFTNFK-UHFFFAOYSA-N 0 1 170.155 1.898 10 10 ADCEMN CC(C)N[C@H](O)c1ccc(O)c(O)c1 28347533 571843333 /nfs/dbraw/zinc/84/33/33/571843333.db2.gz JLTCHVMMHAHMPI-SNVBAGLBSA-N 0 1 197.234 1.087 10 10 ADCEMN CC(C)N[C@@H](O)c1ccc(O)c(O)c1 28347526 571843644 /nfs/dbraw/zinc/84/36/44/571843644.db2.gz JLTCHVMMHAHMPI-JTQLQIEISA-N 0 1 197.234 1.087 10 10 ADCEMN CN(C)N=Nc1[nH]cnc1Cl 39133290 571899523 /nfs/dbraw/zinc/89/95/23/571899523.db2.gz UCUDHQNYILULDU-MDZDMXLPSA-N 0 1 173.607 1.623 10 10 ADCEMN Cc1cc2cc(O)c(=O)cc-2[n-][nH+]1 40836397 571962111 /nfs/dbraw/zinc/96/21/11/571962111.db2.gz ITGJFKRFEQQFAX-UHFFFAOYSA-N 0 1 176.175 1.349 10 10 ADCEMN C[C@@H]1Cc2cc(O)c(O)cc2CN1C 33641855 572028261 /nfs/dbraw/zinc/02/82/61/572028261.db2.gz KPZWDZWSZBGIGA-SSDOTTSWSA-N 0 1 193.246 1.474 10 10 ADCEMN C[C@H]1Cc2cc(O)c(O)cc2CN1C 33641856 572028490 /nfs/dbraw/zinc/02/84/90/572028490.db2.gz KPZWDZWSZBGIGA-ZETCQYMHSA-N 0 1 193.246 1.474 10 10 ADCEMN Cc1cc(C[NH3+])c([O-])c2c1CCC2=O 34102709 572054636 /nfs/dbraw/zinc/05/46/36/572054636.db2.gz NDPGJINNPPRNKX-UHFFFAOYSA-N 0 1 191.230 1.288 10 10 ADCEMN COc1ccc([N+](=O)[O-])c(O)c1O 113041708 572207213 /nfs/dbraw/zinc/20/72/13/572207213.db2.gz ZEAGMMDOFUGESR-UHFFFAOYSA-N 0 1 185.135 1.015 10 10 ADCEMN [NH3+][C@@H](CC(=O)[O-])c1c(O)cccc1F 44197101 572365927 /nfs/dbraw/zinc/36/59/27/572365927.db2.gz LPSGKTWHJCJEPX-LURJTMIESA-N 0 1 199.181 1.006 10 10 ADCEMN CC(C)([NH3+])C(=O)c1ccc([O-])c(O)c1 74245096 572473592 /nfs/dbraw/zinc/47/35/92/572473592.db2.gz RUODFLRKMNTYEA-UHFFFAOYSA-N 0 1 195.218 1.018 10 10 ADCEMN Cc1ccc(-c2c[nH]c(CN)n2)n1C 74274106 572534481 /nfs/dbraw/zinc/53/44/81/572534481.db2.gz BJOJGIJZJPAKDR-UHFFFAOYSA-N 0 1 190.250 1.182 10 10 ADCEMN CN[C@@H](C)C(=O)c1ccsc1N 74282970 572544577 /nfs/dbraw/zinc/54/45/77/572544577.db2.gz WMLLIYZXAOIEKZ-YFKPBYRVSA-N 0 1 184.264 1.121 10 10 ADCEMN Cc1nc2c(O)c(O)ccc2[nH]1 45821020 572570317 /nfs/dbraw/zinc/57/03/17/572570317.db2.gz GXFRFJURPHUASB-UHFFFAOYSA-N 0 1 164.164 1.283 10 10 ADCEMN CC(C)[C@@H](N=[N+]=[N-])c1c[nH]nn1 721826373 572694601 /nfs/dbraw/zinc/69/46/01/572694601.db2.gz JDLYBSNRWHMXAR-ZCFIWIBFSA-N 0 1 166.188 1.812 10 10 ADCEMN CC(C)(N=[N+]=[N-])c1c[nH]nn1 196532940 572705485 /nfs/dbraw/zinc/70/54/85/572705485.db2.gz PAEXQUYVHLJGDM-UHFFFAOYSA-N 0 1 152.161 1.350 10 10 ADCEMN CN(CCF)Cc1ccc(N)cc1 87775877 572710633 /nfs/dbraw/zinc/71/06/33/572710633.db2.gz BZUMEAJIOHDSCR-UHFFFAOYSA-N 0 1 182.242 1.670 10 10 ADCEMN C=CC=CC(C=O)C(=O)OC 307893575 572734799 /nfs/dbraw/zinc/73/47/99/572734799.db2.gz HSQRUBMHGPJQKB-SCFJQAPRSA-N 0 1 154.165 1.344 10 10 ADCEMN C=CC=CC(C=O)C(=O)OC 307893571 572735045 /nfs/dbraw/zinc/73/50/45/572735045.db2.gz HSQRUBMHGPJQKB-DEQVHDEQSA-N 0 1 154.165 1.344 10 10 ADCEMN C=CC=CC(C=O)C(=O)OC 307893573 572735440 /nfs/dbraw/zinc/73/54/40/572735440.db2.gz HSQRUBMHGPJQKB-RZSVFLSASA-N 0 1 154.165 1.344 10 10 ADCEMN CCOC(=O)C(Cl)=CO 117819302 572791090 /nfs/dbraw/zinc/79/10/90/572791090.db2.gz OQIYGSPEMWMAFA-ONEGZZNKSA-N 0 1 150.561 1.188 10 10 ADCEMN CCOC(=O)C(Cl)C=O 117819302 572791092 /nfs/dbraw/zinc/79/10/92/572791092.db2.gz OQIYGSPEMWMAFA-ONEGZZNKSA-N 0 1 150.561 1.188 10 10 ADCEMN Cc1nn(C)c(C)c1[N+]([O-])=NC#N 71341067 572805504 /nfs/dbraw/zinc/80/55/04/572805504.db2.gz XSUYKIBWCDGVCC-XFXZXTDPSA-N 0 1 179.183 1.112 10 10 ADCEMN O=C1O[C@@H]2CCCC[C@@H]2C1=CO 307945380 572812074 /nfs/dbraw/zinc/81/20/74/572812074.db2.gz YTOLNTIVKNZDJG-BNJXCVJPSA-N 0 1 168.192 1.544 10 10 ADCEMN Cc1cc([O-])c(C[NH3+])cc1Cl 71454589 572822361 /nfs/dbraw/zinc/82/23/61/572822361.db2.gz DEPBDHUIQUVSNT-UHFFFAOYSA-N 0 1 171.627 1.813 10 10 ADCEMN Cc1cc([O-])c2c(c1)C(=O)C[C@H]2[NH3+] 713761015 572823926 /nfs/dbraw/zinc/82/39/26/572823926.db2.gz NCAQBABLFQJUED-SSDOTTSWSA-N 0 1 177.203 1.287 10 10 ADCEMN Cc1cc([O-])c2c(c1)C(=O)C[C@@H]2[NH3+] 713761020 572824490 /nfs/dbraw/zinc/82/44/90/572824490.db2.gz NCAQBABLFQJUED-ZETCQYMHSA-N 0 1 177.203 1.287 10 10 ADCEMN N#[N+]C=C([O-])Cc1c[nH]c2ccccc12 238585376 572833693 /nfs/dbraw/zinc/83/36/93/572833693.db2.gz JJQVEQIHZOKBRC-UHFFFAOYSA-N 0 1 199.213 1.580 10 10 ADCEMN Nc1sccc1C(=O)c1ccn[nH]1 75491532 572849667 /nfs/dbraw/zinc/84/96/67/572849667.db2.gz BYKVIEYFAFEFKJ-UHFFFAOYSA-N 0 1 193.231 1.284 10 10 ADCEMN N#[N+]C=C([O-])Cn1ccc2ccccc21 238588520 572853352 /nfs/dbraw/zinc/85/33/52/572853352.db2.gz GCVBRCRXCYCHAD-UHFFFAOYSA-N 0 1 199.213 1.511 10 10 ADCEMN COC(=O)C(C=O)c1ccncc1 308153979 572859142 /nfs/dbraw/zinc/85/91/42/572859142.db2.gz LGNBYDPTKMVAOE-VURMDHGXSA-N 0 1 179.175 1.154 10 10 ADCEMN CN(C)c1ccc([C@H]2NCCO2)cc1 58492013 572952896 /nfs/dbraw/zinc/95/28/96/572952896.db2.gz WCOYQVTWQGYNBO-NSHDSACASA-N 0 1 192.262 1.371 10 10 ADCEMN CN(C)c1ccc([C@@H]2NCCO2)cc1 58492010 572953170 /nfs/dbraw/zinc/95/31/70/572953170.db2.gz WCOYQVTWQGYNBO-LLVKDONJSA-N 0 1 192.262 1.371 10 10 ADCEMN CC(C)([NH3+])c1cc(O)c(F)cc1[O-] 258207553 572995316 /nfs/dbraw/zinc/99/53/16/572995316.db2.gz ZBOPBLZBDZGYGW-UHFFFAOYSA-N 0 1 185.198 1.431 10 10 ADCEMN ONCc1c(Cl)ccc(F)c1O 258207437 572996978 /nfs/dbraw/zinc/99/69/78/572996978.db2.gz YZNDFLNBOMLJMX-UHFFFAOYSA-N 0 1 191.589 1.664 10 10 ADCEMN O=C1CC(c2ccccc2)=C1O 104529838 572997286 /nfs/dbraw/zinc/99/72/86/572997286.db2.gz RLIGHGKOHGETFZ-MRVPVSSYSA-N 0 1 160.172 1.312 10 10 ADCEMN O=C1CC(c2ccccc2)=C1O 104529835 572997738 /nfs/dbraw/zinc/99/77/38/572997738.db2.gz RLIGHGKOHGETFZ-QMMMGPOBSA-N 0 1 160.172 1.312 10 10 ADCEMN CONCc1cc(F)cc(F)c1O 258214289 573006261 /nfs/dbraw/zinc/00/62/61/573006261.db2.gz ZSDADCDHGRYUMI-UHFFFAOYSA-N 0 1 189.161 1.321 10 10 ADCEMN OCc1sc(C(F)(F)F)cc1O 113475947 573008813 /nfs/dbraw/zinc/00/88/13/573008813.db2.gz VCUABQZJOVBUCM-UHFFFAOYSA-N 0 1 198.165 1.965 10 10 ADCEMN Oc1cc2c(cc1O)C1(CC1)NC2 257939605 573066784 /nfs/dbraw/zinc/06/67/84/573066784.db2.gz UTEOBLVHPFRVKF-UHFFFAOYSA-N 0 1 177.203 1.190 10 10 ADCEMN CC[C@@H]([NH3+])c1c([O-])cc(O)cc1F 238269144 573073545 /nfs/dbraw/zinc/07/35/45/573073545.db2.gz OAZKTGTUBYRDTR-SSDOTTSWSA-N 0 1 185.198 1.647 10 10 ADCEMN CC[C@@H]([NH3+])c1c([O-])cc(N)cc1F 238269124 573074064 /nfs/dbraw/zinc/07/40/64/573074064.db2.gz LMMCWZMCHSNCPS-SSDOTTSWSA-N 0 1 184.214 1.523 10 10 ADCEMN CC[C@@H]([NH3+])c1c(N)ccc(F)c1[O-] 238268798 573074309 /nfs/dbraw/zinc/07/43/09/573074309.db2.gz GKGCMHPVDXHZJB-ZCFIWIBFSA-N 0 1 184.214 1.523 10 10 ADCEMN CC[C@@H]([NH3+])c1cc(O)cc(F)c1[O-] 238276324 573095225 /nfs/dbraw/zinc/09/52/25/573095225.db2.gz AUPRKBIISHQIDM-MRVPVSSYSA-N 0 1 185.198 1.647 10 10 ADCEMN CC[C@@H]([NH3+])c1cc(O)c(F)cc1[O-] 238276070 573096740 /nfs/dbraw/zinc/09/67/40/573096740.db2.gz QZDOMESVSLVPME-SSDOTTSWSA-N 0 1 185.198 1.647 10 10 ADCEMN CC[C@@H]([NH3+])c1ccc(F)c(O)c1[O-] 238279350 573099982 /nfs/dbraw/zinc/09/99/82/573099982.db2.gz IEFHQDGGZQRNTC-SSDOTTSWSA-N 0 1 185.198 1.647 10 10 ADCEMN CC[C@@H]([NH3+])c1ccc(N)c(F)c1[O-] 238280154 573107733 /nfs/dbraw/zinc/10/77/33/573107733.db2.gz NUBIVAMUQDQIJX-ZCFIWIBFSA-N 0 1 184.214 1.523 10 10 ADCEMN CC[C@@H]([NH3+])c1cscc1[O-] 238286889 573112913 /nfs/dbraw/zinc/11/29/13/573112913.db2.gz DNGDSQPIAIVCSI-ZCFIWIBFSA-N 0 1 157.238 1.864 10 10 ADCEMN CC[C@@H]([NH3+])c1ccc(O)c(F)c1[O-] 238280800 573124943 /nfs/dbraw/zinc/12/49/43/573124943.db2.gz WILCGBSOCKGZJN-ZCFIWIBFSA-N 0 1 185.198 1.647 10 10 ADCEMN CCc1n[nH]nc1CN=[N+]=[N-] 238289485 573138816 /nfs/dbraw/zinc/13/88/16/573138816.db2.gz XMVBREDEWATZTD-UHFFFAOYSA-N 0 1 152.161 1.177 10 10 ADCEMN CCc1n[nH]nc1[C@@H](C)N=[N+]=[N-] 238289499 573139529 /nfs/dbraw/zinc/13/95/29/573139529.db2.gz ZZKREQICAQXESX-SCSAIBSYSA-N 0 1 166.188 1.738 10 10 ADCEMN C[C@H]([NH3+])c1c(Cl)ccc(O)c1[O-] 257955926 573139545 /nfs/dbraw/zinc/13/95/45/573139545.db2.gz BIZIGTXNDDOFMJ-BYPYZUCNSA-N 0 1 187.626 1.771 10 10 ADCEMN CC(C)([NH3+])c1ccc(F)c(O)c1[O-] 257956001 573140552 /nfs/dbraw/zinc/14/05/52/573140552.db2.gz BKKSZLQPKFYEEQ-UHFFFAOYSA-N 0 1 185.198 1.431 10 10 ADCEMN CCc1n[nH]nc1[C@H](C)N=[N+]=[N-] 238289506 573141197 /nfs/dbraw/zinc/14/11/97/573141197.db2.gz ZZKREQICAQXESX-BYPYZUCNSA-N 0 1 166.188 1.738 10 10 ADCEMN CC(=O)[C@H](N)c1cc(F)ccc1O 104664163 573142372 /nfs/dbraw/zinc/14/23/72/573142372.db2.gz CHIGGRIHYQFYBS-VIFPVBQESA-N 0 1 183.182 1.120 10 10 ADCEMN CC(=O)[C@@H](N)c1cc(F)ccc1O 104664165 573143284 /nfs/dbraw/zinc/14/32/84/573143284.db2.gz CHIGGRIHYQFYBS-SECBINFHSA-N 0 1 183.182 1.120 10 10 ADCEMN CC(=O)[C@@H](N)c1ccc(C)cc1O 104670941 573157539 /nfs/dbraw/zinc/15/75/39/573157539.db2.gz HAAKOGKJJJRQBX-SNVBAGLBSA-N 0 1 179.219 1.289 10 10 ADCEMN CC(=O)[C@H](N)c1ccc(C)cc1O 104670944 573160259 /nfs/dbraw/zinc/16/02/59/573160259.db2.gz HAAKOGKJJJRQBX-JTQLQIEISA-N 0 1 179.219 1.289 10 10 ADCEMN CC(=O)[C@H](N)c1cc(C)ccc1O 104672635 573161686 /nfs/dbraw/zinc/16/16/86/573161686.db2.gz ZFMFIKJEXLOYEG-JTQLQIEISA-N 0 1 179.219 1.289 10 10 ADCEMN O=C1CC(O)=CS1 104677646 573174346 /nfs/dbraw/zinc/17/43/46/573174346.db2.gz UHANLZCJTIDVLY-UHFFFAOYSA-N 0 1 116.141 1.159 10 10 ADCEMN O=C1CCCc2c1cc(O)c(O)c2O 104684869 573186355 /nfs/dbraw/zinc/18/63/55/573186355.db2.gz LMTHARYCLPTGMM-UHFFFAOYSA-N 0 1 194.186 1.322 10 10 ADCEMN C[C@@H]([NH3+])c1ccc(Cl)c(O)c1[O-] 257967004 573196368 /nfs/dbraw/zinc/19/63/68/573196368.db2.gz CHSMHGOIEMOKDB-SCSAIBSYSA-N 0 1 187.626 1.771 10 10 ADCEMN C[C@@H]([NH3+])c1ccc(Cl)c([O-])c1O 257967004 573196371 /nfs/dbraw/zinc/19/63/71/573196371.db2.gz CHSMHGOIEMOKDB-SCSAIBSYSA-N 0 1 187.626 1.771 10 10 ADCEMN CN=NC=C1C=CC=CN1 104694571 573197076 /nfs/dbraw/zinc/19/70/76/573197076.db2.gz AKDAOZFGAJNFRW-VAAURPRASA-N 0 1 135.170 1.583 10 10 ADCEMN C[C@H]([NH3+])c1ccc(Cl)c(O)c1[O-] 257967002 573197703 /nfs/dbraw/zinc/19/77/03/573197703.db2.gz CHSMHGOIEMOKDB-BYPYZUCNSA-N 0 1 187.626 1.771 10 10 ADCEMN C[C@H]([NH3+])c1ccc(Cl)c([O-])c1O 257967002 573197709 /nfs/dbraw/zinc/19/77/09/573197709.db2.gz CHSMHGOIEMOKDB-BYPYZUCNSA-N 0 1 187.626 1.771 10 10 ADCEMN [NH3+]C1(c2cc(O)c(F)cc2[O-])CCC1 257970954 573210488 /nfs/dbraw/zinc/21/04/88/573210488.db2.gz CTAAPYURIJWCCI-UHFFFAOYSA-N 0 1 197.209 1.575 10 10 ADCEMN [NH3+]C1(c2cc(O)c(F)cc2[O-])CC1 257972822 573210624 /nfs/dbraw/zinc/21/06/24/573210624.db2.gz CZWPAPPJQAZNFH-UHFFFAOYSA-N 0 1 183.182 1.185 10 10 ADCEMN CC[C@H]([NH3+])c1ccc(O)c(F)c1[O-] 238316897 573248031 /nfs/dbraw/zinc/24/80/31/573248031.db2.gz WILCGBSOCKGZJN-LURJTMIESA-N 0 1 185.198 1.647 10 10 ADCEMN [NH3+]C1(c2ccc(F)c(O)c2[O-])CCC1 257979455 573254107 /nfs/dbraw/zinc/25/41/07/573254107.db2.gz DRAUEIVYFNUCBW-UHFFFAOYSA-N 0 1 197.209 1.575 10 10 ADCEMN O=C1C(=O)c2nc[nH]c2-c2ccccc21 238638667 573279974 /nfs/dbraw/zinc/27/99/74/573279974.db2.gz BXWBQTQOLYNKLT-UHFFFAOYSA-N 0 1 198.181 1.456 10 10 ADCEMN CC[C@@H](N)C(=O)c1ccc(O)c(O)c1 74245099 573282498 /nfs/dbraw/zinc/28/24/98/573282498.db2.gz SRELCPJJZUFVLV-SSDOTTSWSA-N 0 1 195.218 1.018 10 10 ADCEMN CN[C@H](C)C(=O)c1ccsc1N 74282974 573299854 /nfs/dbraw/zinc/29/98/54/573299854.db2.gz WMLLIYZXAOIEKZ-RXMQYKEDSA-N 0 1 184.264 1.121 10 10 ADCEMN COc1ccc(F)c(C(C)(C)[NH3+])c1[O-] 238345409 573310449 /nfs/dbraw/zinc/31/04/49/573310449.db2.gz RSCPWQWLFBUTFN-UHFFFAOYSA-N 0 1 199.225 1.734 10 10 ADCEMN C[C@@H]([NH3+])c1cc2c(c(F)c1[O-])OCO2 258257567 573318369 /nfs/dbraw/zinc/31/83/69/573318369.db2.gz YFFUHVFWEOMSKP-SCSAIBSYSA-N 0 1 199.181 1.280 10 10 ADCEMN C[C@H]([NH3+])c1cc2c(c(F)c1[O-])OCO2 258257563 573318457 /nfs/dbraw/zinc/31/84/57/573318457.db2.gz YFFUHVFWEOMSKP-BYPYZUCNSA-N 0 1 199.181 1.280 10 10 ADCEMN COc1cc(C)c(C[NH3+])c([O-])c1F 238366876 573354224 /nfs/dbraw/zinc/35/42/24/573354224.db2.gz REQAZHPEUOKJOY-UHFFFAOYSA-N 0 1 185.198 1.307 10 10 ADCEMN CSc1ccc2c(c1[O-])[C@H]([NH3+])CO2 238380137 573362282 /nfs/dbraw/zinc/36/22/82/573362282.db2.gz NRAZXZJRVPLVMU-RXMQYKEDSA-N 0 1 197.259 1.506 10 10 ADCEMN Cn1ccc2c([O-])c(C[NH3+])ccc21 107125394 573365173 /nfs/dbraw/zinc/36/51/73/573365173.db2.gz HBGYTFIATVZUPD-UHFFFAOYSA-N 0 1 176.219 1.343 10 10 ADCEMN COC(=O)c1sc(C)c(N)c1O 238369685 573367712 /nfs/dbraw/zinc/36/77/12/573367712.db2.gz FRUYZZYKWGYISD-UHFFFAOYSA-N 0 1 187.220 1.131 10 10 ADCEMN C[C@H]([NH3+])c1cc2[nH]ccc2cc1[O-] 211713088 573381560 /nfs/dbraw/zinc/38/15/60/573381560.db2.gz DWLUADKYVLYTGU-LURJTMIESA-N 0 1 176.219 1.893 10 10 ADCEMN COc1cc([O-])c(C[NH3+])cc1Cl 238391365 573422550 /nfs/dbraw/zinc/42/25/50/573422550.db2.gz OGHOZJONWRJZNW-UHFFFAOYSA-N 0 1 187.626 1.513 10 10 ADCEMN COC(=O)c1ccc([C@@H](C)[NH3+])c([O-])c1 238397949 573441212 /nfs/dbraw/zinc/44/12/12/573441212.db2.gz ROPDFCQSOONXFS-ZCFIWIBFSA-N 0 1 195.218 1.199 10 10 ADCEMN [N-]=[N+]=N[C@H]1COc2ccccc2C1=O 140796877 573461884 /nfs/dbraw/zinc/46/18/84/573461884.db2.gz IZHKRIBZZHYXGV-ZETCQYMHSA-N 0 1 189.174 1.941 10 10 ADCEMN [N-]=[N+]=N[C@@H]1COc2ccccc2C1=O 140796680 573464934 /nfs/dbraw/zinc/46/49/34/573464934.db2.gz IZHKRIBZZHYXGV-SSDOTTSWSA-N 0 1 189.174 1.941 10 10 ADCEMN C[C@@H]([NH3+])c1c(F)ccc(O)c1[O-] 238414363 573477047 /nfs/dbraw/zinc/47/70/47/573477047.db2.gz BDQLOZDSLGFKKQ-SCSAIBSYSA-N 0 1 171.171 1.257 10 10 ADCEMN C[C@@H]([NH3+])c1c([O-])cc(O)cc1F 238416071 573487905 /nfs/dbraw/zinc/48/79/05/573487905.db2.gz YNAKWEFHZUQMTB-SCSAIBSYSA-N 0 1 171.171 1.257 10 10 ADCEMN C[C@@H]([NH3+])c1c([O-])cc(N)cc1F 238416046 573490066 /nfs/dbraw/zinc/49/00/66/573490066.db2.gz SNWCRBDORGUMRS-SCSAIBSYSA-N 0 1 170.187 1.133 10 10 ADCEMN C[C@H]([NH3+])c1cc(Cl)c([O-])cc1O 238417943 573498583 /nfs/dbraw/zinc/49/85/83/573498583.db2.gz VYGJLVASTCVAMH-BYPYZUCNSA-N 0 1 187.626 1.771 10 10 ADCEMN C[C@H]([NH3+])c1cc(Cl)cc(O)c1[O-] 238418300 573502692 /nfs/dbraw/zinc/50/26/92/573502692.db2.gz JRPNSBJRDVOUME-BYPYZUCNSA-N 0 1 187.626 1.771 10 10 ADCEMN C[C@@H]([NH3+])c1cc(Cl)c([O-])cc1O 238420013 573507463 /nfs/dbraw/zinc/50/74/63/573507463.db2.gz VYGJLVASTCVAMH-SCSAIBSYSA-N 0 1 187.626 1.771 10 10 ADCEMN C[C@H]([NH3+])c1cc(O)cc(F)c1[O-] 238423148 573514958 /nfs/dbraw/zinc/51/49/58/573514958.db2.gz PQICVJOUSRBVCK-BYPYZUCNSA-N 0 1 171.171 1.257 10 10 ADCEMN C[C@@H]([NH3+])c1cc(O)cc(F)c1[O-] 238425116 573525554 /nfs/dbraw/zinc/52/55/54/573525554.db2.gz PQICVJOUSRBVCK-SCSAIBSYSA-N 0 1 171.171 1.257 10 10 ADCEMN C[NH2+]Cc1cc(C)cc(F)c1[O-] 107331741 573528998 /nfs/dbraw/zinc/52/89/98/573528998.db2.gz CZQSEPFZPKPFRS-UHFFFAOYSA-N 0 1 169.199 1.559 10 10 ADCEMN C[C@H]([NH3+])c1ccc(N)c(F)c1[O-] 238427667 573529046 /nfs/dbraw/zinc/52/90/46/573529046.db2.gz XGHXCLRIQRRZJM-BYPYZUCNSA-N 0 1 170.187 1.133 10 10 ADCEMN C[C@H]([NH3+])c1cscc1[O-] 238436401 573547637 /nfs/dbraw/zinc/54/76/37/573547637.db2.gz CYFZMLAXZPJBTM-BYPYZUCNSA-N 0 1 143.211 1.473 10 10 ADCEMN CNCNCc1ccc(OC)c(C)c1 258780613 573566701 /nfs/dbraw/zinc/56/67/01/573566701.db2.gz BNVIAWAOHJPFCD-UHFFFAOYSA-N 0 1 194.278 1.270 10 10 ADCEMN COc1c(C)cc2c(c1O)CN(C)C2 238444141 573570938 /nfs/dbraw/zinc/57/09/38/573570938.db2.gz GKDPWPNOFKBYAG-UHFFFAOYSA-N 0 1 193.246 1.655 10 10 ADCEMN CCOc1ccc(N(C)CN)cc1 258808647 573590998 /nfs/dbraw/zinc/59/09/98/573590998.db2.gz FBBIRUIULWHGAJ-UHFFFAOYSA-N 0 1 180.251 1.438 10 10 ADCEMN Cc1ccc(O)c([C@@H](N)C(F)F)c1 238457396 573601427 /nfs/dbraw/zinc/60/14/27/573601427.db2.gz XPTRXJGUAHEJAM-MRVPVSSYSA-N 0 1 187.189 1.966 10 10 ADCEMN COc1ccc(N(C)CN)cc1F 258814888 573601507 /nfs/dbraw/zinc/60/15/07/573601507.db2.gz FRHOXIUSBJUVEO-UHFFFAOYSA-N 0 1 184.214 1.187 10 10 ADCEMN Oc1c(F)cc(F)c(F)c1O 142781743 573609716 /nfs/dbraw/zinc/60/97/16/573609716.db2.gz UYCQZXVUPXLFMN-UHFFFAOYSA-N 0 1 164.082 1.515 10 10 ADCEMN Cc1ccc([O-])c(C[NH3+])c1F 211957998 573619629 /nfs/dbraw/zinc/61/96/29/573619629.db2.gz OKYMWMLUHVTHRS-UHFFFAOYSA-N 0 1 155.172 1.298 10 10 ADCEMN Nc1ccc(N2C=NCC2)cc1 211969769 573637115 /nfs/dbraw/zinc/63/71/15/573637115.db2.gz UMKGLJTUMGXROY-UHFFFAOYSA-N 0 1 161.208 1.117 10 10 ADCEMN C[C@H](CF)NCc1ccc(O)c(O)c1 308652582 573639489 /nfs/dbraw/zinc/63/94/89/573639489.db2.gz LRHHJNSCMMBHMB-SSDOTTSWSA-N 0 1 199.225 1.545 10 10 ADCEMN Cc1ccc(O)c([C@H](N)C(F)F)c1 238457906 573650926 /nfs/dbraw/zinc/65/09/26/573650926.db2.gz XPTRXJGUAHEJAM-QMMMGPOBSA-N 0 1 187.189 1.966 10 10 ADCEMN CNCN(C)c1ccc2c(c1)CCC2 258866479 573671563 /nfs/dbraw/zinc/67/15/63/573671563.db2.gz KQSKGKMOXAKRHM-UHFFFAOYSA-N 0 1 190.290 1.788 10 10 ADCEMN Cc1ccc([C@@H](N)C(F)F)c(O)c1 238476038 573672442 /nfs/dbraw/zinc/67/24/42/573672442.db2.gz OSZWFXHWRNECRR-MRVPVSSYSA-N 0 1 187.189 1.966 10 10 ADCEMN CNCN(C)c1ccc2c(c1)OCO2 258866378 573672676 /nfs/dbraw/zinc/67/26/76/573672676.db2.gz KNQCCWZVJPPGGZ-UHFFFAOYSA-N 0 1 194.234 1.028 10 10 ADCEMN CN(CN)c1ccc2c(c1)CCCO2 258870841 573675049 /nfs/dbraw/zinc/67/50/49/573675049.db2.gz KZRNCOAHEQGASZ-UHFFFAOYSA-N 0 1 192.262 1.364 10 10 ADCEMN Cc1cc2c(cc1N(C)CN)OCO2 258878088 573683992 /nfs/dbraw/zinc/68/39/92/573683992.db2.gz LSYRPBWXLPLLDM-UHFFFAOYSA-N 0 1 194.234 1.076 10 10 ADCEMN C[C@]1(c2ccccc2O)CC(=O)CN1 258882285 573684071 /nfs/dbraw/zinc/68/40/71/573684071.db2.gz MUWIUFLVCIAFIC-LLVKDONJSA-N 0 1 191.230 1.170 10 10 ADCEMN C[C@@]1(c2ccccc2O)CC(=O)CN1 258882288 573684362 /nfs/dbraw/zinc/68/43/62/573684362.db2.gz MUWIUFLVCIAFIC-NSHDSACASA-N 0 1 191.230 1.170 10 10 ADCEMN COc1c(C)cc(N(C)CN)cc1C 258881431 573689657 /nfs/dbraw/zinc/68/96/57/573689657.db2.gz LZVFINKSBPYJFH-UHFFFAOYSA-N 0 1 194.278 1.664 10 10 ADCEMN [NH3+]C1(c2ccc(Cl)c(O)c2[O-])CC1 258099982 573708478 /nfs/dbraw/zinc/70/84/78/573708478.db2.gz KKGFWOUEWGWMSE-UHFFFAOYSA-N 0 1 199.637 1.699 10 10 ADCEMN [NH3+]C1(c2ccc(Cl)c([O-])c2O)CC1 258099982 573708485 /nfs/dbraw/zinc/70/84/85/573708485.db2.gz KKGFWOUEWGWMSE-UHFFFAOYSA-N 0 1 199.637 1.699 10 10 ADCEMN Oc1ccc(F)cc1CNC1COC1 236559912 573712806 /nfs/dbraw/zinc/71/28/06/573712806.db2.gz DWFSJXCZWBKVGF-UHFFFAOYSA-N 0 1 197.209 1.020 10 10 ADCEMN COC(=O)C(C=O)c1cccc(F)c1 144830745 573726946 /nfs/dbraw/zinc/72/69/46/573726946.db2.gz FVDAKYMGTKUXFM-RMKNXTFCSA-N 0 1 196.177 1.898 10 10 ADCEMN Cc1c(F)ccc([C@H]([NH3+])CF)c1[O-] 238489207 573734161 /nfs/dbraw/zinc/73/41/61/573734161.db2.gz RISGPPWWHQIESG-MRVPVSSYSA-N 0 1 187.189 1.809 10 10 ADCEMN CC(=O)Cc1sc(C)cc1O 108288805 573733327 /nfs/dbraw/zinc/73/33/27/573733327.db2.gz IEVNCYHRMPBHDB-UHFFFAOYSA-N 0 1 170.233 1.894 10 10 ADCEMN CC(=O)CC1SC(C)=CC1=O 108288805 573733333 /nfs/dbraw/zinc/73/33/33/573733333.db2.gz IEVNCYHRMPBHDB-UHFFFAOYSA-N 0 1 170.233 1.894 10 10 ADCEMN Cc1c(F)ccc([C@@H]([NH3+])CF)c1[O-] 238489074 573733745 /nfs/dbraw/zinc/73/37/45/573733745.db2.gz RISGPPWWHQIESG-QMMMGPOBSA-N 0 1 187.189 1.809 10 10 ADCEMN Nc1ccc(NCc2cnc[nH]2)cc1 84080794 573764375 /nfs/dbraw/zinc/76/43/75/573764375.db2.gz DBOWETWRTOAZJT-UHFFFAOYSA-N 0 1 188.234 1.604 10 10 ADCEMN Cc1c(F)ccc(C2([NH3+])CC2)c1[O-] 238508003 573765145 /nfs/dbraw/zinc/76/51/45/573765145.db2.gz FDTIOWKPSIUPAP-UHFFFAOYSA-N 0 1 181.210 1.788 10 10 ADCEMN CC[C@@H]1CC(C=O)C(=O)O1 100208696 573776211 /nfs/dbraw/zinc/77/62/11/573776211.db2.gz SVVLJJMQINRCJG-BMMSZFGTSA-N 0 1 142.154 1.154 10 10 ADCEMN CCc1cc(N(C)CN)ccc1OC 258937079 573777703 /nfs/dbraw/zinc/77/77/03/573777703.db2.gz SNNGZWOOVGHEEA-UHFFFAOYSA-N 0 1 194.278 1.610 10 10 ADCEMN C[C@H]1C[C@H](C)C(=CO)C(=O)O1 100210693 573779326 /nfs/dbraw/zinc/77/93/26/573779326.db2.gz UCHNQCZZNJNGLD-DLHBALMRSA-N 0 1 156.181 1.400 10 10 ADCEMN C[C@@H]1C[C@@H](C)C(=CO)C(=O)O1 100210697 573780365 /nfs/dbraw/zinc/78/03/65/573780365.db2.gz UCHNQCZZNJNGLD-MHIUSHJBSA-N 0 1 156.181 1.400 10 10 ADCEMN C[C@H]1C[C@@H](C)C(=CO)C(=O)O1 100210689 573780411 /nfs/dbraw/zinc/78/04/11/573780411.db2.gz UCHNQCZZNJNGLD-GMXKDWQNSA-N 0 1 156.181 1.400 10 10 ADCEMN CC(C)([NH3+])c1c(F)ccc(O)c1[O-] 258136243 573809172 /nfs/dbraw/zinc/80/91/72/573809172.db2.gz SAHJCFLHIWWKIO-UHFFFAOYSA-N 0 1 185.198 1.431 10 10 ADCEMN COc1ccc(N(C)CN)cc1 258956247 573809016 /nfs/dbraw/zinc/80/90/16/573809016.db2.gz VHESQDZVLUGBOQ-UHFFFAOYSA-N 0 1 166.224 1.048 10 10 ADCEMN Cc1cc(C=O)c([O-])c(C2([NH3+])CC2)c1 238521694 573814864 /nfs/dbraw/zinc/81/48/64/573814864.db2.gz GIDGHXYUDADZBE-UHFFFAOYSA-N 0 1 191.230 1.461 10 10 ADCEMN Cc1c(F)ccc([C@@](C)([NH3+])CO)c1[O-] 238536466 573842989 /nfs/dbraw/zinc/84/29/89/573842989.db2.gz FWJIZPJBIIQSEZ-JTQLQIEISA-N 0 1 199.225 1.006 10 10 ADCEMN Cc1c(F)ccc([C@](C)([NH3+])CO)c1[O-] 238536510 573843631 /nfs/dbraw/zinc/84/36/31/573843631.db2.gz FWJIZPJBIIQSEZ-SNVBAGLBSA-N 0 1 199.225 1.006 10 10 ADCEMN [O-]c1cc(F)c(O)cc1[C@H]1CCC[NH2+]1 258179048 573909520 /nfs/dbraw/zinc/90/95/20/573909520.db2.gz WKSAUORUFXGJLP-MRVPVSSYSA-N 0 1 197.209 1.661 10 10 ADCEMN [O-]c1cc(F)c(O)cc1[C@@H]1CCC[NH2+]1 258179051 573910702 /nfs/dbraw/zinc/91/07/02/573910702.db2.gz WKSAUORUFXGJLP-QMMMGPOBSA-N 0 1 197.209 1.661 10 10 ADCEMN CONCc1c(O)cc(F)cc1F 258182002 573924616 /nfs/dbraw/zinc/92/46/16/573924616.db2.gz WSFRKQSOBDVFEK-UHFFFAOYSA-N 0 1 189.161 1.321 10 10 ADCEMN CC(=O)c1cc(F)cc(C[NH3+])c1[O-] 87567894 573948651 /nfs/dbraw/zinc/94/86/51/573948651.db2.gz WRGCPNZODRQTAW-UHFFFAOYSA-N 0 1 183.182 1.193 10 10 ADCEMN Cc1ccc(C[NH3+])c([O-])c1F 257911884 573956123 /nfs/dbraw/zinc/95/61/23/573956123.db2.gz AWHMPBPEFIXTSQ-UHFFFAOYSA-N 0 1 155.172 1.298 10 10 ADCEMN Cc1cc(C=O)c([O-])c([C@H](C)[NH3+])c1 104153097 573956177 /nfs/dbraw/zinc/95/61/77/573956177.db2.gz ADSSIWZVAJBXRN-ZETCQYMHSA-N 0 1 179.219 1.533 10 10 ADCEMN Cc1cc(C=O)c([O-])c([C@@H]2CC[NH2+]2)c1 104152535 573956224 /nfs/dbraw/zinc/95/62/24/573956224.db2.gz ZLMBPKOBNGCFCU-JTQLQIEISA-N 0 1 191.230 1.548 10 10 ADCEMN C[C@@]1(c2ccccc2O)NCCC1=O 259029916 573964143 /nfs/dbraw/zinc/96/41/43/573964143.db2.gz ZJEDYQKAZHCGRQ-NSHDSACASA-N 0 1 191.230 1.170 10 10 ADCEMN C[C@]1(c2ccccc2O)NCCC1=O 259029914 573966362 /nfs/dbraw/zinc/96/63/62/573966362.db2.gz ZJEDYQKAZHCGRQ-LLVKDONJSA-N 0 1 191.230 1.170 10 10 ADCEMN COC[C@H]([NH3+])c1cc(F)ccc1[O-] 104491193 574010681 /nfs/dbraw/zinc/01/06/81/574010681.db2.gz KYCRPEMFEHBUME-QMMMGPOBSA-N 0 1 185.198 1.178 10 10 ADCEMN CC(=O)[C@@H](N)c1c(O)ccc(F)c1C 104497316 574012819 /nfs/dbraw/zinc/01/28/19/574012819.db2.gz NPLPAOUVRXYOJK-SNVBAGLBSA-N 0 1 197.209 1.429 10 10 ADCEMN COC[C@@H]([NH3+])c1cc(F)ccc1[O-] 104505058 574019488 /nfs/dbraw/zinc/01/94/88/574019488.db2.gz KYCRPEMFEHBUME-MRVPVSSYSA-N 0 1 185.198 1.178 10 10 ADCEMN C[C@@H]([NH3+])c1c(C(=O)[O-])ccc(F)c1O 104509260 574019323 /nfs/dbraw/zinc/01/93/23/574019323.db2.gz UCZAWPNUHUZPKI-SCSAIBSYSA-N 0 1 199.181 1.249 10 10 ADCEMN CC[C@@H]([NH3+])c1cc(C)cc(C=O)c1[O-] 104505986 574019390 /nfs/dbraw/zinc/01/93/90/574019390.db2.gz WCIXZFKZSUNPGE-SNVBAGLBSA-N 0 1 193.246 1.923 10 10 ADCEMN O=C1C=CC(=NNc2nc[nH]n2)C=C1 393706458 698022803 /nfs/dbraw/zinc/02/28/03/698022803.db2.gz VJTVEYKOCUOSIO-UHFFFAOYSA-N 0 1 189.178 1.926 10 10 ADCEMN N[C@H](CF)c1ccc(O)c(O)c1 107123074 343741995 /nfs/dbraw/zinc/74/19/95/343741995.db2.gz VYAFUTXRUPUVPL-ZCFIWIBFSA-N 0 1 171.171 1.067 10 10 ADCEMN N[C@@H](CF)c1ccc(O)c(O)c1 107123076 343742000 /nfs/dbraw/zinc/74/20/00/343742000.db2.gz VYAFUTXRUPUVPL-LURJTMIESA-N 0 1 171.171 1.067 10 10 ADCEMN CC(=O)c1ccc(O)c(O)c1Cl 2389513 166326212 /nfs/dbraw/zinc/32/62/12/166326212.db2.gz UCTUWXMZPHRXHF-UHFFFAOYSA-N 0 1 186.594 1.954 10 10 in-vitro ADCEMN CC(=O)c1sc(C)cc1O 39070276 166335244 /nfs/dbraw/zinc/33/52/44/166335244.db2.gz IOOPSZCABYNBDZ-UHFFFAOYSA-N 0 1 156.206 1.965 10 10 endogenous,in-man ADCEMN CC(=O)c1scc(C)c1O 34438962 166336402 /nfs/dbraw/zinc/33/64/02/166336402.db2.gz KQKIISCIZSDTHP-UHFFFAOYSA-N 0 1 156.206 1.965 10 10 ADCEMN CCOC(=O)C1CCCC1=S 32153944 167351624 /nfs/dbraw/zinc/35/16/24/167351624.db2.gz MZUDKMRTKVDEOY-ZCFIWIBFSA-N 0 1 172.249 1.720 10 10 ADCEMN CCOC(=O)C1CCCC1=S 32153949 167362204 /nfs/dbraw/zinc/36/22/04/167362204.db2.gz MZUDKMRTKVDEOY-LURJTMIESA-N 0 1 172.249 1.720 10 10 ADCEMN C[NH2+]Cc1ccc2[nH]c(C)cc2c1[O-] 82888076 168018406 /nfs/dbraw/zinc/01/84/06/168018406.db2.gz PSRIQCMSARLTLD-UHFFFAOYSA-N 0 1 190.246 1.901 10 10 ADCEMN C[NH2+]Cc1ccc2[nH]ccc2c1[O-] 82868973 168019261 /nfs/dbraw/zinc/01/92/61/168019261.db2.gz OLYKTLXEXRFTDL-UHFFFAOYSA-N 0 1 176.219 1.593 10 10 ADCEMN CONCc1cccc(Cl)c1O 82887909 168201525 /nfs/dbraw/zinc/20/15/25/168201525.db2.gz YPKUIGBAUMHAES-UHFFFAOYSA-N 0 1 187.626 1.697 10 10 ADCEMN COc1c([N+](=O)[O-])ccc(O)c1O 39291306 168226389 /nfs/dbraw/zinc/22/63/89/168226389.db2.gz IZYANJNBEDEGIC-UHFFFAOYSA-N 0 1 185.135 1.015 10 10 ADCEMN COc1c([O-])c(C[NH3+])cc2ccoc12 82891973 168227507 /nfs/dbraw/zinc/22/75/07/168227507.db2.gz OOUFHVGABPPWSD-UHFFFAOYSA-N 0 1 193.202 1.606 10 10 ADCEMN CSc1cccc([C@H]([NH3+])CO)c1[O-] 72197868 168312325 /nfs/dbraw/zinc/31/23/25/168312325.db2.gz LRNQSLUKACQKRN-SSDOTTSWSA-N 0 1 199.275 1.106 10 10 ADCEMN CSc1cccc([C@@H]([NH3+])CO)c1[O-] 72197869 168312799 /nfs/dbraw/zinc/31/27/99/168312799.db2.gz LRNQSLUKACQKRN-ZETCQYMHSA-N 0 1 199.275 1.106 10 10 ADCEMN C[C@@H]([NH3+])c1ccc2[nH]ccc2c1[O-] 82868975 168370371 /nfs/dbraw/zinc/37/03/71/168370371.db2.gz TZZWIJDCHSLZIV-ZCFIWIBFSA-N 0 1 176.219 1.893 10 10 ADCEMN Cc1c[nH]c2ccc(C[NH3+])c([O-])c12 82868977 168720432 /nfs/dbraw/zinc/72/04/32/168720432.db2.gz ZSQBSZUFIYSBMN-UHFFFAOYSA-N 0 1 176.219 1.641 10 10 ADCEMN Cc1cc2cc([O-])c(C[NH3+])cc2o1 82869422 168787835 /nfs/dbraw/zinc/78/78/35/168787835.db2.gz VISSYIXMMFSKFE-UHFFFAOYSA-N 0 1 177.203 1.906 10 10 ADCEMN Cc1nc2ccc(O)c(O)c2o1 39255750 168957830 /nfs/dbraw/zinc/95/78/30/168957830.db2.gz XGLOOOYHZPNZEK-UHFFFAOYSA-N 0 1 165.148 1.547 10 10 ADCEMN Cn1ccc2ccc([O-])c(C[NH3+])c21 76601437 169048271 /nfs/dbraw/zinc/04/82/71/169048271.db2.gz OEVHWAWUZHIJIL-UHFFFAOYSA-N 0 1 176.219 1.343 10 10 ADCEMN N#C[N-][N+](=O)c1ccccc1 100434991 169091183 /nfs/dbraw/zinc/09/11/83/169091183.db2.gz IIYWDRMGBBSUQS-KTKRTIGZSA-N 0 1 147.137 1.762 10 10 ADCEMN NC[C@@H]([NH3+])c1c([O-])cccc1Cl 72200281 169203113 /nfs/dbraw/zinc/20/31/13/169203113.db2.gz LQCHPHLZSYPKMO-ZCFIWIBFSA-N 0 1 186.642 1.004 10 10 ADCEMN NC[C@@H]([NH3+])c1cc(Cl)ccc1[O-] 72200279 169203165 /nfs/dbraw/zinc/20/31/65/169203165.db2.gz USJGRMOOSULNMB-SSDOTTSWSA-N 0 1 186.642 1.004 10 10 ADCEMN NC[C@@H]([NH3+])c1ccc(Cl)cc1[O-] 72200283 169203550 /nfs/dbraw/zinc/20/35/50/169203550.db2.gz LDWXVTDBRMXOIC-SSDOTTSWSA-N 0 1 186.642 1.004 10 10 ADCEMN NC[C@H]([NH3+])c1cc(Cl)ccc1[O-] 72200280 169212905 /nfs/dbraw/zinc/21/29/05/169212905.db2.gz USJGRMOOSULNMB-ZETCQYMHSA-N 0 1 186.642 1.004 10 10 ADCEMN NC[C@H]([NH3+])c1c([O-])cccc1Cl 72200282 169213278 /nfs/dbraw/zinc/21/32/78/169213278.db2.gz LQCHPHLZSYPKMO-LURJTMIESA-N 0 1 186.642 1.004 10 10 ADCEMN NC[C@H]([NH3+])c1ccc(Cl)cc1[O-] 72200284 169213449 /nfs/dbraw/zinc/21/34/49/169213449.db2.gz LDWXVTDBRMXOIC-ZETCQYMHSA-N 0 1 186.642 1.004 10 10 ADCEMN [NH3+]Cc1c([O-])cccc1C(F)(F)F 95721123 169218306 /nfs/dbraw/zinc/21/83/06/169218306.db2.gz ZRASDLZKTSGWKK-UHFFFAOYSA-N 0 1 191.152 1.870 10 10 ADCEMN [NH3+]Cc1c([O-])ccc2[nH]ccc12 96862243 169218466 /nfs/dbraw/zinc/21/84/66/169218466.db2.gz BSKYUYLSDKWOJZ-UHFFFAOYSA-N 0 1 162.192 1.332 10 10 ADCEMN [NH3+]Cc1ccc(C(F)(F)F)cc1[O-] 71445496 169222122 /nfs/dbraw/zinc/22/21/22/169222122.db2.gz LKTNJIBUJITYBH-UHFFFAOYSA-N 0 1 191.152 1.870 10 10 ADCEMN [NH3+]Cc1ccc(Cl)cc1[O-] 62787170 169222490 /nfs/dbraw/zinc/22/24/90/169222490.db2.gz QJFODQGSLFISIH-UHFFFAOYSA-N 0 1 157.600 1.504 10 10 in-vitro ADCEMN [NH3+]Cc1ccc2[nH]ccc2c1[O-] 82850450 169223107 /nfs/dbraw/zinc/22/31/07/169223107.db2.gz CJOMALZRBRPTEX-UHFFFAOYSA-N 0 1 162.192 1.332 10 10 ADCEMN [NH3+][C@@H](CC(=O)[O-])c1ccc(F)cc1O 44219979 169243609 /nfs/dbraw/zinc/24/36/09/169243609.db2.gz NRFRMQNEWZQVAC-ZETCQYMHSA-N 0 1 199.181 1.006 10 10 ADCEMN [NH3+][C@@H](CO)c1ccc(Cl)cc1[O-] 72197605 169245388 /nfs/dbraw/zinc/24/53/88/169245388.db2.gz QLBUOZUNODNMQL-ZETCQYMHSA-N 0 1 187.626 1.038 10 10 ADCEMN [NH3+][C@@H](CO)c1c([O-])cccc1Cl 72197603 169245463 /nfs/dbraw/zinc/24/54/63/169245463.db2.gz FHGLTDXAHVYWPL-LURJTMIESA-N 0 1 187.626 1.038 10 10 ADCEMN [NH3+][C@@H](CO)c1cc(Cl)ccc1[O-] 72197601 169245878 /nfs/dbraw/zinc/24/58/78/169245878.db2.gz KXSKYLCQWOEVGA-ZETCQYMHSA-N 0 1 187.626 1.038 10 10 ADCEMN [NH3+][C@@H]1CCc2c(Cl)ccc([O-])c21 27656663 169255481 /nfs/dbraw/zinc/25/54/81/169255481.db2.gz NASWFPRMJNSUSS-SSDOTTSWSA-N 0 1 183.638 1.992 10 10 ADCEMN [NH3+][C@H](CC(=O)[O-])c1ccc(F)cc1O 44219975 169263367 /nfs/dbraw/zinc/26/33/67/169263367.db2.gz NRFRMQNEWZQVAC-SSDOTTSWSA-N 0 1 199.181 1.006 10 10 ADCEMN [NH3+][C@H](CC(=O)[O-])c1c(O)cccc1F 2586175 169264356 /nfs/dbraw/zinc/26/43/56/169264356.db2.gz LPSGKTWHJCJEPX-ZCFIWIBFSA-N 0 1 199.181 1.006 10 10 ADCEMN [NH3+][C@H](CO)c1c([O-])cccc1Cl 72197602 169266164 /nfs/dbraw/zinc/26/61/64/169266164.db2.gz FHGLTDXAHVYWPL-ZCFIWIBFSA-N 0 1 187.626 1.038 10 10 ADCEMN [NH3+][C@H](CO)c1ccc(Cl)cc1[O-] 72197604 169266561 /nfs/dbraw/zinc/26/65/61/169266561.db2.gz QLBUOZUNODNMQL-SSDOTTSWSA-N 0 1 187.626 1.038 10 10 ADCEMN [NH3+][C@H](CO)c1cc(Cl)ccc1[O-] 72197600 169267274 /nfs/dbraw/zinc/26/72/74/169267274.db2.gz KXSKYLCQWOEVGA-SSDOTTSWSA-N 0 1 187.626 1.038 10 10 ADCEMN [NH3+][C@H]1CCc2c(Cl)ccc([O-])c21 27656665 169275502 /nfs/dbraw/zinc/27/55/02/169275502.db2.gz NASWFPRMJNSUSS-ZETCQYMHSA-N 0 1 183.638 1.992 10 10 ADCEMN Nc1ccc(CCc2nc[nH]n2)cc1 82530161 169290839 /nfs/dbraw/zinc/29/08/39/169290839.db2.gz KJWLRJDCERVVMD-UHFFFAOYSA-N 0 1 188.234 1.172 10 10 ADCEMN O=C1c2cccnc2-c2c(O)cccc21 82783024 169394072 /nfs/dbraw/zinc/39/40/72/169394072.db2.gz RLPBFCYLLPJSIT-UHFFFAOYSA-N 0 1 197.193 1.999 10 10 ADCEMN [NH3+]Cc1ccc2cnccc2c1[O-] 27652601 171047091 /nfs/dbraw/zinc/04/70/91/171047091.db2.gz CPEOIFZTUCEOBX-UHFFFAOYSA-N 0 1 174.203 1.399 10 10 ADCEMN Oc1ccc(F)c(Cl)c1O 39125765 171076354 /nfs/dbraw/zinc/07/63/54/171076354.db2.gz HLAIPWJVKZPYNV-UHFFFAOYSA-N 0 1 162.547 1.890 10 10 ADCEMN Oc1c(F)ccc(Cl)c1O 39125753 171076387 /nfs/dbraw/zinc/07/63/87/171076387.db2.gz QDLYKRRDQRMUKX-UHFFFAOYSA-N 0 1 162.547 1.890 10 10 in-vitro ADCEMN CC(=O)C(=O)c1cc(C)ccc1O 39213928 171077488 /nfs/dbraw/zinc/07/74/88/171077488.db2.gz DORCMKPUTOXFDX-UHFFFAOYSA-N 0 1 178.187 1.472 10 10 ADCEMN CN(C)c1nc2c(O)c(O)ccc2[nH]1 45238257 171092553 /nfs/dbraw/zinc/09/25/53/171092553.db2.gz NSSNWADQIUZMCB-UHFFFAOYSA-N 0 1 193.206 1.040 10 10 ADCEMN CC(=O)C(=O)c1ccc(C)cc1O 72170663 171109065 /nfs/dbraw/zinc/10/90/65/171109065.db2.gz OXDKWKNIBKTRLQ-UHFFFAOYSA-N 0 1 178.187 1.472 10 10 ADCEMN [NH3+]C1(c2ccc3[nH]ccc3c2[O-])CC1 89204420 171133868 /nfs/dbraw/zinc/13/38/68/171133868.db2.gz DOHSZPNDZREMSC-UHFFFAOYSA-N 0 1 188.230 1.821 10 10 ADCEMN C[C@@H]1CCC(C=O)C(=O)O1 100208733 171144084 /nfs/dbraw/zinc/14/40/84/171144084.db2.gz YCROPIXIXHPRKG-WEWOIACBSA-N 0 1 142.154 1.154 10 10 ADCEMN C[C@H]1CCC(C=O)C(=O)O1 100208735 171144372 /nfs/dbraw/zinc/14/43/72/171144372.db2.gz YCROPIXIXHPRKG-YIWIKUPCSA-N 0 1 142.154 1.154 10 10 ADCEMN [NH3+]C1(c2cc(F)ccc2[O-])CCC1 82873610 171176592 /nfs/dbraw/zinc/17/65/92/171176592.db2.gz WMBLKHGZIUCXEG-UHFFFAOYSA-N 0 1 181.210 1.869 10 10 ADCEMN Oc1ccc(F)cc1[C@H]1COCCN1 82909977 171176938 /nfs/dbraw/zinc/17/69/38/171176938.db2.gz NOXMAJPFTBGZJO-SECBINFHSA-N 0 1 197.209 1.192 10 10 ADCEMN Oc1ccc(F)cc1[C@@H]1COCCN1 82909976 171176958 /nfs/dbraw/zinc/17/69/58/171176958.db2.gz NOXMAJPFTBGZJO-VIFPVBQESA-N 0 1 197.209 1.192 10 10 ADCEMN CC([O-])=C([N+]#N)c1ccccc1 62715948 171197775 /nfs/dbraw/zinc/19/77/75/171197775.db2.gz OVITUNQNVWGKPS-UHFFFAOYSA-N 0 1 160.176 1.295 10 10 ADCEMN CC(=O)C(=O)c1ccccc1O 39410337 171078576 /nfs/dbraw/zinc/07/85/76/171078576.db2.gz WGDIJJPZLBCVJY-UHFFFAOYSA-N 0 1 164.160 1.164 10 10 ADCEMN CN1CCc2c(ccc(O)c2O)C1 1999226 171221211 /nfs/dbraw/zinc/22/12/11/171221211.db2.gz OJWVUZYUSCZEDC-UHFFFAOYSA-N 0 1 179.219 1.086 10 10 ADCEMN N#[N+]C=C([O-])Cc1cccs1 90366726 171223929 /nfs/dbraw/zinc/22/39/29/171223929.db2.gz GJPSWWHXNIPCEJ-UHFFFAOYSA-N 0 1 166.205 1.160 10 10 ADCEMN Cc1c(Cl)ccc([O-])c1C[NH3+] 29216841 343092522 /nfs/dbraw/zinc/09/25/22/343092522.db2.gz JJECOKCEKSPIRK-UHFFFAOYSA-N 0 1 171.627 1.813 10 10 ADCEMN Cc1ccc([N+](=O)[O-])c(O)c1O 39133636 343203203 /nfs/dbraw/zinc/20/32/03/343203203.db2.gz DPKDSDOOIONLAG-UHFFFAOYSA-N 0 1 169.136 1.314 10 10 ADCEMN C[C@H]([NH2+]c1ccc(N)cc1)C(=O)[O-] 59540250 343345324 /nfs/dbraw/zinc/34/53/24/343345324.db2.gz CZKBOQAAEZZWNN-LURJTMIESA-N 0 1 180.207 1.154 10 10 ADCEMN C[C@@H]([NH2+]c1ccc(N)cc1)C(=O)[O-] 59540251 343345510 /nfs/dbraw/zinc/34/55/10/343345510.db2.gz CZKBOQAAEZZWNN-ZCFIWIBFSA-N 0 1 180.207 1.154 10 10 ADCEMN C[C@H]([NH3+])c1ccc2[nH]ccc2c1[O-] 82868974 343614499 /nfs/dbraw/zinc/61/44/99/343614499.db2.gz TZZWIJDCHSLZIV-LURJTMIESA-N 0 1 176.219 1.893 10 10 ADCEMN COc1ccc(CC([O-])=C[N+]#N)cc1 114089876 343761311 /nfs/dbraw/zinc/76/13/11/343761311.db2.gz QIXHCANBTINSEK-UHFFFAOYSA-N 0 1 190.202 1.107 10 10 ADCEMN CCOC(=O)c1sc(C)nc1O 140925450 344002589 /nfs/dbraw/zinc/00/25/89/344002589.db2.gz CTJKYAIAFMAHKZ-FNORWQNLSA-N 0 1 187.220 1.442 10 10 ADCEMN COC(=O)C(=CO)c1ccccc1 141309787 344005489 /nfs/dbraw/zinc/00/54/89/344005489.db2.gz GOCBVHULKMGJSR-VQHVLOKHSA-N 0 1 178.187 1.759 10 10 ADCEMN Cc1ccc(C)n1-c1ccn[nH]1 143737328 344021435 /nfs/dbraw/zinc/02/14/35/344021435.db2.gz OGVGKBCCEYATLM-UHFFFAOYSA-N 0 1 161.208 1.817 10 10 ADCEMN Cc1ccc(F)c([C@H]([NH3+])CF)c1[O-] 238492468 344809411 /nfs/dbraw/zinc/80/94/11/344809411.db2.gz QIWKWOJRAKISNQ-SSDOTTSWSA-N 0 1 187.189 1.809 10 10 ADCEMN Cc1ccc(F)c([C@@H]([NH3+])CF)c1[O-] 238491855 344809526 /nfs/dbraw/zinc/80/95/26/344809526.db2.gz QIWKWOJRAKISNQ-ZETCQYMHSA-N 0 1 187.189 1.809 10 10 ADCEMN C[NH2+]Cc1cc(O)c([O-])c(Cl)c1 306491833 345364571 /nfs/dbraw/zinc/36/45/71/345364571.db2.gz MYTGMSVOJSKGNL-UHFFFAOYSA-N 0 1 187.626 1.471 10 10 ADCEMN Cc1cc(F)c([O-])c([C@@H]2CC[NH2+]2)c1 306562004 345437759 /nfs/dbraw/zinc/43/77/59/345437759.db2.gz TZPXGTRUPIMHHV-VIFPVBQESA-N 0 1 181.210 1.874 10 10 ADCEMN Cc1cc(F)c([O-])c([C@H]2CC[NH2+]2)c1 306588973 345465579 /nfs/dbraw/zinc/46/55/79/345465579.db2.gz TZPXGTRUPIMHHV-SECBINFHSA-N 0 1 181.210 1.874 10 10 ADCEMN Cc1ccc([C@H]([NH3+])CF)c([O-])c1F 306654273 345520351 /nfs/dbraw/zinc/52/03/51/345520351.db2.gz JQMJGPDMJZUWSN-SSDOTTSWSA-N 0 1 187.189 1.809 10 10 ADCEMN Cc1ccc([C@@H]([NH3+])CF)c([O-])c1F 306863292 345666519 /nfs/dbraw/zinc/66/65/19/345666519.db2.gz JQMJGPDMJZUWSN-ZETCQYMHSA-N 0 1 187.189 1.809 10 10 ADCEMN Cc1cc(F)c([O-])c([C@H]([NH3+])CF)c1 307225811 345903539 /nfs/dbraw/zinc/90/35/39/345903539.db2.gz DVFQCWYHXHVKIU-MRVPVSSYSA-N 0 1 187.189 1.809 10 10 ADCEMN Cc1cc(F)c([O-])c([C@@H]([NH3+])CF)c1 307225812 345903542 /nfs/dbraw/zinc/90/35/42/345903542.db2.gz DVFQCWYHXHVKIU-QMMMGPOBSA-N 0 1 187.189 1.809 10 10 ADCEMN [N-]=[N+]=NCCc1n[nH]c2c1COCC2 409438920 346703377 /nfs/dbraw/zinc/70/33/77/346703377.db2.gz NADXHWGRSFDXGS-UHFFFAOYSA-N 0 1 193.210 1.335 10 10 ADCEMN [N-]=[N+]=NCCc1n[nH]c2c1CCC2 409439948 346704327 /nfs/dbraw/zinc/70/43/27/346704327.db2.gz QYJWLSIMBDFNLQ-UHFFFAOYSA-N 0 1 177.211 1.751 10 10 ADCEMN Cc1cc(=O)n(CC[N-][N+]#N)[nH]1 409440769 346705192 /nfs/dbraw/zinc/70/51/92/346705192.db2.gz UUNJABGGBDDOQK-UHFFFAOYSA-N 0 1 167.172 1.207 10 10 ADCEMN CCc1[nH]ncc1CN=[N+]=[N-] 409441077 346706018 /nfs/dbraw/zinc/70/60/18/346706018.db2.gz QAVQUFGZOUKBSP-UHFFFAOYSA-N 0 1 151.173 1.782 10 10 ADCEMN Cc1[nH]ncc1CN=[N+]=[N-] 409441701 346706925 /nfs/dbraw/zinc/70/69/25/346706925.db2.gz SSHKCFSUMFOYCL-UHFFFAOYSA-N 0 1 137.146 1.528 10 10 ADCEMN N#[N+][N-]CCn1[nH]c(C2CC2)cc1=O 409441463 346707103 /nfs/dbraw/zinc/70/71/03/346707103.db2.gz YDRZMXAUOPMPFO-UHFFFAOYSA-N 0 1 193.210 1.776 10 10 ADCEMN CC([O-])=C([N+]#N)c1cccc(C)c1 584616700 346729957 /nfs/dbraw/zinc/72/99/57/346729957.db2.gz XZASIMULLJCEOO-UHFFFAOYSA-N 0 1 174.203 1.603 10 10 ADCEMN Cc1ccc(CC([O-])=C[N+]#N)cc1 584627907 346733124 /nfs/dbraw/zinc/73/31/24/346733124.db2.gz QERWYMJYFDNMHK-UHFFFAOYSA-N 0 1 174.203 1.407 10 10 ADCEMN CC([O-])=C(C=Cc1ccccc1)[N+]#N 584609549 371836631 /nfs/dbraw/zinc/83/66/31/371836631.db2.gz FXTOYBQSNGPKFZ-BQYQJAHWSA-N 0 1 186.214 1.960 10 10 ADCEMN Cc1cn[nH]c1CN=[N+]=[N-] 521398927 375539105 /nfs/dbraw/zinc/53/91/05/375539105.db2.gz XALPOODGKCSHIJ-UHFFFAOYSA-N 0 1 137.146 1.528 10 10 ADCEMN CC[C@H]([NH3+])c1cc(O)c(F)cc1[O-] 238313697 573212770 /nfs/dbraw/zinc/21/27/70/573212770.db2.gz QZDOMESVSLVPME-ZETCQYMHSA-N 0 1 185.198 1.647 10 10 ADCEMN CC[C@H]([NH3+])c1c([O-])cc(N)cc1F 238309331 573225158 /nfs/dbraw/zinc/22/51/58/573225158.db2.gz LMMCWZMCHSNCPS-ZETCQYMHSA-N 0 1 184.214 1.523 10 10 ADCEMN COc1cc(C(C)(C)[NH3+])c([O-])cc1F 257995115 573295938 /nfs/dbraw/zinc/29/59/38/573295938.db2.gz BRFBEJWREMVXNY-UHFFFAOYSA-N 0 1 199.225 1.734 10 10 ADCEMN CSc1ccc2c(c1[O-])[C@@H]([NH3+])CO2 238380194 573371350 /nfs/dbraw/zinc/37/13/50/573371350.db2.gz NRAZXZJRVPLVMU-YFKPBYRVSA-N 0 1 197.259 1.506 10 10 ADCEMN Cc1cc(O)c(O)c(Cl)c1C=O 257810929 573419758 /nfs/dbraw/zinc/41/97/58/573419758.db2.gz ASFHLRXLZFUGGN-UHFFFAOYSA-N 0 1 186.594 1.872 10 10 ADCEMN [NH3+]C1(c2c(F)ccc(O)c2[O-])CCC1 258024786 573423956 /nfs/dbraw/zinc/42/39/56/573423956.db2.gz IOYALKGRCCMZBC-UHFFFAOYSA-N 0 1 197.209 1.575 10 10 ADCEMN [NH3+]C1(c2c(Cl)ccc(O)c2[O-])CC1 258025437 573424601 /nfs/dbraw/zinc/42/46/01/573424601.db2.gz DWXSUCYMABNPQO-UHFFFAOYSA-N 0 1 199.637 1.699 10 10 ADCEMN [NH3+]C1(c2c(F)ccc(O)c2[O-])CC1 258045152 573474648 /nfs/dbraw/zinc/47/46/48/573474648.db2.gz KCDALALXXAUYIX-UHFFFAOYSA-N 0 1 183.182 1.185 10 10 ADCEMN C[C@@H]([NH3+])c1c(N)ccc(F)c1[O-] 238415556 573485598 /nfs/dbraw/zinc/48/55/98/573485598.db2.gz OFHHISBZVZSLJD-SCSAIBSYSA-N 0 1 170.187 1.133 10 10 ADCEMN C[C@@H]([NH3+])c1cc(Cl)cc(O)c1[O-] 238420301 573509061 /nfs/dbraw/zinc/50/90/61/573509061.db2.gz JRPNSBJRDVOUME-SCSAIBSYSA-N 0 1 187.626 1.771 10 10 ADCEMN C[C@@H](CF)NCc1ccc(O)c(O)c1 308652585 573638038 /nfs/dbraw/zinc/63/80/38/573638038.db2.gz LRHHJNSCMMBHMB-ZETCQYMHSA-N 0 1 199.225 1.545 10 10 ADCEMN CCOC(=O)C(Br)=CO 144592546 573668670 /nfs/dbraw/zinc/66/86/70/573668670.db2.gz DPZFKDBCMCWFOE-ARJAWSKDSA-N 0 1 195.012 1.344 10 10 ADCEMN Cc1ccc(O)c2c1C(=O)C(C)C2=O 238468881 573679901 /nfs/dbraw/zinc/67/99/01/573679901.db2.gz MDAMCBSNTHSIHW-ZCFIWIBFSA-N 0 1 190.198 1.716 10 10 ADCEMN CC(C)Oc1ccc(N(C)CN)cc1 258885408 573699060 /nfs/dbraw/zinc/69/90/60/573699060.db2.gz MKXUHMCZMDBVAY-UHFFFAOYSA-N 0 1 194.278 1.826 10 10 ADCEMN COc1c(F)ccc(C(C)(C)[NH3+])c1[O-] 258099924 573707254 /nfs/dbraw/zinc/70/72/54/573707254.db2.gz KIPPLDHDVYIFMO-UHFFFAOYSA-N 0 1 199.225 1.734 10 10 ADCEMN Cc1ccc(F)c([C@@](C)([NH3+])CO)c1[O-] 238492173 573715093 /nfs/dbraw/zinc/71/50/93/573715093.db2.gz SCHJXCKYYCAMIU-JTQLQIEISA-N 0 1 199.225 1.006 10 10 ADCEMN Cc1ccc(F)c([C@](C)([NH3+])CO)c1[O-] 238492688 573715356 /nfs/dbraw/zinc/71/53/56/573715356.db2.gz SCHJXCKYYCAMIU-SNVBAGLBSA-N 0 1 199.225 1.006 10 10 ADCEMN Cn1cc2c3c(c([O-])ccc31)C[NH2+]C2 257864645 573754281 /nfs/dbraw/zinc/75/42/81/573754281.db2.gz RVDPUOLAKJOZIY-UHFFFAOYSA-N 0 1 188.230 1.487 10 10 ADCEMN COc1ccc(N(C)CN)c(OC)c1 258933986 573769810 /nfs/dbraw/zinc/76/98/10/573769810.db2.gz SDGSPSDOHVMGMO-UHFFFAOYSA-N 0 1 196.250 1.056 10 10 ADCEMN Cc1c(F)cc2c(c1[O-])[C@@H]([NH3+])CC2 238503237 573782543 /nfs/dbraw/zinc/78/25/43/573782543.db2.gz VMRRODKVIPDUHK-QMMMGPOBSA-N 0 1 181.210 1.786 10 10 ADCEMN COc1cc(F)c(F)c(C[NH3+])c1[O-] 258136231 573810893 /nfs/dbraw/zinc/81/08/93/573810893.db2.gz RZXNIOZJCCFAJA-UHFFFAOYSA-N 0 1 189.161 1.138 10 10 ADCEMN COc1cc(C)c(N(C)CN)cc1C 258974953 573866625 /nfs/dbraw/zinc/86/66/25/573866625.db2.gz XLTIXOURPNLXDY-UHFFFAOYSA-N 0 1 194.278 1.664 10 10 ADCEMN CC(C)[C@H]([NH3+])c1ccc(O)c(F)c1[O-] 238179501 573884627 /nfs/dbraw/zinc/88/46/27/573884627.db2.gz SQNBKIPNHOSOCV-VIFPVBQESA-N 0 1 199.225 1.893 10 10 ADCEMN CC(C)OC(=O)C=CO 238183116 573913760 /nfs/dbraw/zinc/91/37/60/573913760.db2.gz KYDQBJPMTSDCGM-ONEGZZNKSA-N 0 1 130.143 1.010 10 10 ADCEMN COCc1cccc(C(C)(C)[NH3+])c1[O-] 258181903 573926870 /nfs/dbraw/zinc/92/68/70/573926870.db2.gz WQUGKYRHASHKER-UHFFFAOYSA-N 0 1 195.262 1.732 10 10 ADCEMN COCc1cccc([C@@H](C)[NH3+])c1[O-] 257911917 573955929 /nfs/dbraw/zinc/95/59/29/573955929.db2.gz AWZKOZRQUCVZKX-SSDOTTSWSA-N 0 1 181.235 1.558 10 10 ADCEMN CC(=O)[C@@H](N)c1cc(Cl)ccc1O 104492623 574007798 /nfs/dbraw/zinc/00/77/98/574007798.db2.gz XBRXZRJVURPXED-SECBINFHSA-N 0 1 199.637 1.634 10 10 ADCEMN CC(=O)[C@@H]([NH3+])c1cc(Cl)ccc1[O-] 104492623 574007802 /nfs/dbraw/zinc/00/78/02/574007802.db2.gz XBRXZRJVURPXED-SECBINFHSA-N 0 1 199.637 1.634 10 10 ADCEMN C[C@@H]([NH3+])c1cc2[nH]ccc2cc1[O-] 104506642 574020591 /nfs/dbraw/zinc/02/05/91/574020591.db2.gz DWLUADKYVLYTGU-ZCFIWIBFSA-N 0 1 176.219 1.893 10 10 ADCEMN COc1ccc(F)c([C@@H](C)[NH3+])c1[O-] 104507876 574020661 /nfs/dbraw/zinc/02/06/61/574020661.db2.gz WTCPRFSTESTCSS-RXMQYKEDSA-N 0 1 185.198 1.560 10 10 ADCEMN