smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1NCc1[nH]cc[nH+]1 49714600 534824301 /nfs/dbraw/zinc/82/43/01/534824301.db2.gz HUKQRTQVLYXDER-UHFFFAOYSA-N 1 2 187.246 2.330 50 0 AEAALO Cc1c[nH]c(C=CBr)[nH+]1 685964421 537873192 /nfs/dbraw/zinc/87/31/92/537873192.db2.gz GDLGHYWFNYUDRZ-NSCUHMNNSA-N 1 2 187.040 2.084 50 0 AEAALO Oc1ccc2c(c1)CCCC[NH2+]2 83428665 537900210 /nfs/dbraw/zinc/90/02/10/537900210.db2.gz FYVFFEANXWIMHW-UHFFFAOYSA-N 1 2 163.220 2.140 50 0 AEAALO CCCCc1ccc(N)c(C)[nH+]1 233022132 541322993 /nfs/dbraw/zinc/32/29/93/541322993.db2.gz JVGSWZVOHXHTOV-UHFFFAOYSA-N 1 2 164.252 2.315 50 0 AEAALO CC1(C)CC[C@@]([NH3+])(C(F)(F)F)C1 87773589 574029087 /nfs/dbraw/zinc/02/90/87/574029087.db2.gz XDZFNHRTWSYVEE-ZETCQYMHSA-N 1 2 181.201 2.456 50 0 AEAALO CC1(C)CC[C@]([NH3+])(C(F)(F)F)C1 87773588 574029300 /nfs/dbraw/zinc/02/93/00/574029300.db2.gz XDZFNHRTWSYVEE-SSDOTTSWSA-N 1 2 181.201 2.456 50 0 AEAALO Cc1cc(CC(C)C)[nH+]cc1N 255187148 673921302 /nfs/dbraw/zinc/92/13/02/673921302.db2.gz BMZKQCILLYRWNY-UHFFFAOYSA-N 1 2 164.252 2.171 50 0 in-vitro AEAALO CSC1=[NH+]CCCCC1 39194322 571908216 /nfs/dbraw/zinc/90/82/16/571908216.db2.gz ZRNRYSHWLCIOAZ-UHFFFAOYSA-N 1 2 143.255 2.322 50 0 AEAALO CCc1[nH+]c(C)cc(C)c1OC(C)=O 22590037 573688788 /nfs/dbraw/zinc/68/87/88/573688788.db2.gz BHRKRLRYWRZJIZ-UHFFFAOYSA-N 1 2 193.246 2.186 50 0 AEAALO Nc1ccc(-c2[nH]cc[nH+]2)cc1Cl 104466103 573991732 /nfs/dbraw/zinc/99/17/32/573991732.db2.gz AFGDXXKKQOSOMG-UHFFFAOYSA-N 1 2 193.637 2.312 50 0 AEAALO c1ccc2oc(Cn3cc[nH+]c3)nc2c1 32860170 486715729 /nfs/dbraw/zinc/71/57/29/486715729.db2.gz SZGPGVPALOVRHB-UHFFFAOYSA-N 1 2 199.213 2.073 50 0 AEAALO c1ccc(NCc2ccco2)[nH+]c1 6059359 582700493 /nfs/dbraw/zinc/70/04/93/582700493.db2.gz YKUSVJBNBLEXPD-UHFFFAOYSA-N 1 2 174.203 2.287 50 0 in-vitro AEAALO Nc1cccc([NH+]2CCCCC2)c1 4200670 132180491 /nfs/dbraw/zinc/18/04/91/132180491.db2.gz HHPBFHJCBMETRO-UHFFFAOYSA-N 1 2 176.263 2.259 50 0 in-vitro AEAALO C[C@H]1CCCN(c2ccccc2)[NH2+]1 18052598 132183413 /nfs/dbraw/zinc/18/34/13/132183413.db2.gz LKXOGCXRDABXIA-JTQLQIEISA-N 1 2 176.263 2.180 50 0 in-vitro AEAALO C[C@@H]1CCCN(c2ccccc2)[NH2+]1 18052595 132183776 /nfs/dbraw/zinc/18/37/76/132183776.db2.gz LKXOGCXRDABXIA-SNVBAGLBSA-N 1 2 176.263 2.180 50 0 in-vitro AEAALO c1ccc(N2CCCCC2)[nH+]c1 331981 132193734 /nfs/dbraw/zinc/19/37/34/132193734.db2.gz AJEUJXWLOADTKA-UHFFFAOYSA-N 1 2 162.236 2.072 50 0 AEAALO CCc1[nH+]c2ccccc2n1C 245733 342932054 /nfs/dbraw/zinc/93/20/54/342932054.db2.gz KMZUNPOOESGZLF-UHFFFAOYSA-N 1 2 160.220 2.136 50 0 AEAALO Cc1[nH]c[nH+]c1-c1ccccc1 330583 342933279 /nfs/dbraw/zinc/93/32/79/342933279.db2.gz KYKQVLBOPNFHSV-UHFFFAOYSA-N 1 2 158.204 2.385 50 0 in-vitro AEAALO Cc1c(C)c([NH3+])c(C)c(C)c1N 388387 342935693 /nfs/dbraw/zinc/93/56/93/342935693.db2.gz WCZNKVPCIFMXEQ-UHFFFAOYSA-N 1 2 164.252 2.085 50 0 in-vitro AEAALO CC1=C(C)N2CCC[NH+]=C2S1 3771437 342984464 /nfs/dbraw/zinc/98/44/64/342984464.db2.gz AOVVINKGDKDBHG-UHFFFAOYSA-N 1 2 168.265 2.046 50 0 AEAALO Cc1ccc(-n2cc[nH+]c2)cc1 4626347 342993497 /nfs/dbraw/zinc/99/34/97/342993497.db2.gz IEAYECHBGTTWPZ-UHFFFAOYSA-N 1 2 158.204 2.181 50 0 AEAALO Cc1[nH]c2c(C)cccc2[nH+]1 5200211 342999967 /nfs/dbraw/zinc/99/99/67/342999967.db2.gz NYXKVDPOWQTTNC-UHFFFAOYSA-N 1 2 146.193 2.180 50 0 AEAALO Cc1cc(NCc2ccccc2)nc[nH+]1 11617336 343023055 /nfs/dbraw/zinc/02/30/55/343023055.db2.gz QFUMHOKQQJCWMT-UHFFFAOYSA-N 1 2 199.257 2.397 50 0 AEAALO CCc1[nH+]cc(C)cc1C 13232900 343033794 /nfs/dbraw/zinc/03/37/94/343033794.db2.gz QLUUXTUCKOZMEL-UHFFFAOYSA-N 1 2 135.210 2.261 50 0 AEAALO Cc1[nH]c(-c2ccccc2N)[nH+]c1C 20216321 343069629 /nfs/dbraw/zinc/06/96/29/343069629.db2.gz CJAIYRAOZOXQGX-UHFFFAOYSA-N 1 2 187.246 2.276 50 0 AEAALO Cc1cn2ccc(Cl)cc2[nH+]1 20358112 343071970 /nfs/dbraw/zinc/07/19/70/343071970.db2.gz BAJGSKUHHVZENM-UHFFFAOYSA-N 1 2 166.611 2.296 50 0 AEAALO C[N@@H+]1CCC(=O)C[C@@H]1c1ccccc1 22004210 343077580 /nfs/dbraw/zinc/07/75/80/343077580.db2.gz FPQMUDFTSPDPCD-GFCCVEGCSA-N 1 2 189.258 2.022 50 0 AEAALO C[N@H+]1CCC(=O)C[C@@H]1c1ccccc1 22004210 343077581 /nfs/dbraw/zinc/07/75/81/343077581.db2.gz FPQMUDFTSPDPCD-GFCCVEGCSA-N 1 2 189.258 2.022 50 0 AEAALO C[N@@H+]1CCC(=O)C[C@H]1c1ccccc1 22004215 343077593 /nfs/dbraw/zinc/07/75/93/343077593.db2.gz FPQMUDFTSPDPCD-LBPRGKRZSA-N 1 2 189.258 2.022 50 0 AEAALO C[N@H+]1CCC(=O)C[C@H]1c1ccccc1 22004215 343077595 /nfs/dbraw/zinc/07/75/95/343077595.db2.gz FPQMUDFTSPDPCD-LBPRGKRZSA-N 1 2 189.258 2.022 50 0 AEAALO Cc1cccc2ccc(N)[nH+]c12 26474745 343088725 /nfs/dbraw/zinc/08/87/25/343088725.db2.gz FQSZUOSKHMTGMC-UHFFFAOYSA-N 1 2 158.204 2.125 50 0 in-vitro AEAALO Cc1ccn2c([C@H](C)O)c(C)[nH+]c2c1 31913541 343094823 /nfs/dbraw/zinc/09/48/23/343094823.db2.gz GIWVMOLVJGBOBQ-VIFPVBQESA-N 1 2 190.246 2.004 50 0 AEAALO Cc1cc2c[nH+]ccc2cc1O 39060295 343195093 /nfs/dbraw/zinc/19/50/93/343195093.db2.gz LSQCAPPMCXLOAX-UHFFFAOYSA-N 1 2 159.188 2.249 50 0 AEAALO Cc1cc2ccc(O)cc2c[nH+]1 39208199 343206072 /nfs/dbraw/zinc/20/60/72/343206072.db2.gz UWFGJQKHZPXWKV-UHFFFAOYSA-N 1 2 159.188 2.249 50 0 AEAALO Cc1[nH]c(-c2ccc(N)cc2)[nH+]c1C 39320314 343210599 /nfs/dbraw/zinc/21/05/99/343210599.db2.gz PYWMECFHNMIGEG-UHFFFAOYSA-N 1 2 187.246 2.276 50 0 AEAALO Cc1ccc2c([nH+]1)[C@H](C)C2 45069939 343270975 /nfs/dbraw/zinc/27/09/75/343270975.db2.gz QTTLRPGURQHRMD-ZCFIWIBFSA-N 1 2 133.194 2.050 50 0 AEAALO Cc1cccc(-c2c[nH]c[nH+]2)c1 59356275 343343961 /nfs/dbraw/zinc/34/39/61/343343961.db2.gz LJSOGDSGNLJAQX-UHFFFAOYSA-N 1 2 158.204 2.385 50 0 AEAALO Cc1ccc(-c2ccc(N)[nH+]c2)cn1 62948306 343387401 /nfs/dbraw/zinc/38/74/01/343387401.db2.gz PHBAFJUAPZSVHE-UHFFFAOYSA-N 1 2 185.230 2.034 50 0 in-vitro AEAALO C[C@H]1CCc2cc(N)ccc2[NH2+]1 90397608 343675131 /nfs/dbraw/zinc/67/51/31/343675131.db2.gz COFHVMXNLAGVTB-ZETCQYMHSA-N 1 2 162.236 2.015 50 0 in-vitro AEAALO Brc1c[nH+]cc2cc[nH]c12 14807907 166009574 /nfs/dbraw/zinc/00/95/74/166009574.db2.gz MVUCSWVQBDCPCY-UHFFFAOYSA-N 1 2 197.035 2.325 50 0 in-vitro AEAALO Brc1ccc2[nH+]ccn2c1 3884295 166009693 /nfs/dbraw/zinc/00/96/93/166009693.db2.gz FXPMFQUOGYGTAM-UHFFFAOYSA-N 1 2 197.035 2.097 50 0 in-vitro AEAALO Brc1cccc2[nH+]ccn12 8698493 166009907 /nfs/dbraw/zinc/00/99/07/166009907.db2.gz CCOFGVWHMYYDBG-UHFFFAOYSA-N 1 2 197.035 2.097 50 0 in-vitro AEAALO Brc1ccn2cc[nH+]c2c1 26894673 166010430 /nfs/dbraw/zinc/01/04/30/166010430.db2.gz OASOJRLJBDCVNU-UHFFFAOYSA-N 1 2 197.035 2.097 50 0 in-vitro AEAALO C=C(c1ccccc1O)n1cc[nH+]c1 141499 166139014 /nfs/dbraw/zinc/13/90/14/166139014.db2.gz AHQLCEQBXIBHHO-UHFFFAOYSA-N 1 2 186.214 2.108 50 0 in-vitro AEAALO C=Cc1cc[nH+]cc1C 60050512 166224613 /nfs/dbraw/zinc/22/46/13/166224613.db2.gz OHFQAZVYTLCHMK-UHFFFAOYSA-N 1 2 119.167 2.033 50 0 AEAALO CC(=O)c1c(C)cc(C)[nH+]c1C 1700394 166314447 /nfs/dbraw/zinc/31/44/47/166314447.db2.gz RKNKTACHKMTWTD-UHFFFAOYSA-N 1 2 163.220 2.209 50 0 in-vitro AEAALO CC(=O)c1ccc(-n2cc[nH+]c2)cc1 119721 166322295 /nfs/dbraw/zinc/32/22/95/166322295.db2.gz GAIQQJIMVVUTQN-UHFFFAOYSA-N 1 2 186.214 2.075 50 0 in-vitro AEAALO CC(=O)c1cccc(-n2cc[nH+]c2)c1 34265176 166328504 /nfs/dbraw/zinc/32/85/04/166328504.db2.gz KGYWVEACRHBHPR-UHFFFAOYSA-N 1 2 186.214 2.075 50 0 AEAALO CC(=O)c1ccccc1-n1cc[nH+]c1 1385218 166331342 /nfs/dbraw/zinc/33/13/42/166331342.db2.gz CUBZSVCEOTUDGR-UHFFFAOYSA-N 1 2 186.214 2.075 50 0 in-vitro AEAALO CCCSc1ccc(N)[nH+]c1 19300591 167024429 /nfs/dbraw/zinc/02/44/29/167024429.db2.gz VDRMKNRMINJIEQ-UHFFFAOYSA-N 1 2 168.265 2.166 50 0 AEAALO CCC[C@@]1(C(F)(F)F)CCC[NH2+]1 78210781 167058854 /nfs/dbraw/zinc/05/88/54/167058854.db2.gz RWIVKAOGZXMNOX-ZETCQYMHSA-N 1 2 181.201 2.471 50 0 in-vitro AEAALO CCC[C@]1(C(F)(F)F)CCC[NH2+]1 78210780 167096163 /nfs/dbraw/zinc/09/61/63/167096163.db2.gz RWIVKAOGZXMNOX-SSDOTTSWSA-N 1 2 181.201 2.471 50 0 in-vitro AEAALO CCCc1cc[nH+]cc1C 6710643 167108045 /nfs/dbraw/zinc/10/80/45/167108045.db2.gz BEBMSCLUBWVGGA-UHFFFAOYSA-N 1 2 135.210 2.343 50 0 in-vitro AEAALO CC[NH+](CC)c1ccc(C)cc1N 8702616 167173550 /nfs/dbraw/zinc/17/35/50/167173550.db2.gz FXBGZOIAEQTWCX-UHFFFAOYSA-N 1 2 178.279 2.423 50 0 in-vitro AEAALO CC[NH+](CC)c1ccc(O)cc1 5316449 167175424 /nfs/dbraw/zinc/17/54/24/167175424.db2.gz INDIALLCZKIHFF-UHFFFAOYSA-N 1 2 165.236 2.238 50 0 AEAALO CC[NH+](CC)c1ccc(O)c(C=O)c1 39343193 167175686 /nfs/dbraw/zinc/17/56/86/167175686.db2.gz QXSMPHMHBQPOJJ-UHFFFAOYSA-N 1 2 193.246 2.051 50 0 AEAALO CCN(CC)c1[nH]c2ccccc2[nH+]1 13110700 167177340 /nfs/dbraw/zinc/17/73/40/167177340.db2.gz BNTONWPLDAJHAE-UHFFFAOYSA-N 1 2 189.262 2.409 50 0 AEAALO CC[NH2+]c1ccc(OC)cc1C 61565873 167308352 /nfs/dbraw/zinc/30/83/52/167308352.db2.gz XTKYUXWEMFXWDH-UHFFFAOYSA-N 1 2 165.236 2.435 50 0 AEAALO CC[NH2+]c1ccc(OC)cc1 6920242 167308555 /nfs/dbraw/zinc/30/85/55/167308555.db2.gz MCPNIYHJPMRCQU-UHFFFAOYSA-N 1 2 151.209 2.127 50 0 in-vitro AEAALO CCNc1ccc2[nH+]cccc2c1N 37377484 167309374 /nfs/dbraw/zinc/30/93/74/167309374.db2.gz WGKVAMDURIFSKA-UHFFFAOYSA-N 1 2 187.246 2.249 50 0 AEAALO CC[NH2+]c1ccc(N)c(C)c1C 270834 167310588 /nfs/dbraw/zinc/31/05/88/167310588.db2.gz FQBFYERZNKDIOT-UHFFFAOYSA-N 1 2 164.252 2.317 50 0 AEAALO CCOC(=[NH2+])c1ccc(OC)cc1 37928024 167317178 /nfs/dbraw/zinc/31/71/78/167317178.db2.gz ZUHXEWCZQQKLRI-UHFFFAOYSA-N 1 2 179.219 2.057 50 0 in-vitro AEAALO CCOC(=[NH2+])c1ccc(F)cc1 5854122 167317608 /nfs/dbraw/zinc/31/76/08/167317608.db2.gz JFKWKYOWMWTTHJ-UHFFFAOYSA-N 1 2 167.183 2.188 50 0 AEAALO CCc1[nH]c2ccc(C)cc2[nH+]1 5115132 167775285 /nfs/dbraw/zinc/77/52/85/167775285.db2.gz ICWSZURISQHRLN-UHFFFAOYSA-N 1 2 160.220 2.434 50 0 AEAALO CCc1[nH]c2cc(C)ccc2[nH+]1 5115132 167775287 /nfs/dbraw/zinc/77/52/87/167775287.db2.gz ICWSZURISQHRLN-UHFFFAOYSA-N 1 2 160.220 2.434 50 0 AEAALO CCn1cc[nH+]c1-c1cccc(N)c1 37471396 167804533 /nfs/dbraw/zinc/80/45/33/167804533.db2.gz GTBAGYYVDOVZTD-UHFFFAOYSA-N 1 2 187.246 2.152 50 0 in-vitro AEAALO CNc1c(C)cc2[nH+]cccc2c1N 2583513 168062865 /nfs/dbraw/zinc/06/28/65/168062865.db2.gz FAOPMOSOIJRQBP-UHFFFAOYSA-N 1 2 187.246 2.167 50 0 in-vitro AEAALO C[NH2+]c1c(C)cc(O)cc1C 34064863 168062930 /nfs/dbraw/zinc/06/29/30/168062930.db2.gz XIKYMZVOSLTMLK-UHFFFAOYSA-N 1 2 151.209 2.051 50 0 AEAALO CNc1ccc2ccccc2[nH+]1 20559102 168066478 /nfs/dbraw/zinc/06/64/78/168066478.db2.gz POVSMFKXVSNGSU-UHFFFAOYSA-N 1 2 158.204 2.277 50 0 in-vitro AEAALO CNc1[nH]c2ccc(Cl)cc2[nH+]1 26440458 168072269 /nfs/dbraw/zinc/07/22/69/168072269.db2.gz MAQVPTMVKMRGLK-UHFFFAOYSA-N 1 2 181.626 2.258 50 0 AEAALO CNc1[nH]c2cc(Cl)ccc2[nH+]1 26440458 168072271 /nfs/dbraw/zinc/07/22/71/168072271.db2.gz MAQVPTMVKMRGLK-UHFFFAOYSA-N 1 2 181.626 2.258 50 0 AEAALO COC(=[NH2+])c1ccc(Cl)cc1 5064240 168076258 /nfs/dbraw/zinc/07/62/58/168076258.db2.gz YETTYEFTHBHGHP-UHFFFAOYSA-N 1 2 169.611 2.312 50 0 AEAALO COC(=[NH2+])c1cncc2ccccc12 72233267 168077616 /nfs/dbraw/zinc/07/76/16/168077616.db2.gz IZCMXQFBKMZREQ-UHFFFAOYSA-N 1 2 186.214 2.207 50 0 AEAALO COP(=O)(OC)C([N+]#N)=C(C)O 38251634 168203196 /nfs/dbraw/zinc/20/31/96/168203196.db2.gz SQHSJJGGWYIFCD-UHFFFAOYSA-O 1 2 193.119 2.072 50 0 in-vitro AEAALO COP(=O)(OC)C([N+]#N)C(C)=O 38251634 168203198 /nfs/dbraw/zinc/20/31/98/168203198.db2.gz SQHSJJGGWYIFCD-UHFFFAOYSA-O 1 2 193.119 2.072 50 0 in-vitro AEAALO COc1cc(OC)c2c[nH+]ccc2c1 39119746 168238553 /nfs/dbraw/zinc/23/85/53/168238553.db2.gz BRHIJXZCVQIOOR-UHFFFAOYSA-N 1 2 189.214 2.252 50 0 AEAALO COc1cc2c(c(OC)c1)[NH2+]CCC2 22212831 168241382 /nfs/dbraw/zinc/24/13/82/168241382.db2.gz SRCNYBNTGUCZJF-UHFFFAOYSA-N 1 2 193.246 2.062 50 0 AEAALO COc1ccc(-c2[nH]cc[nH+]2)cc1 37974132 168241920 /nfs/dbraw/zinc/24/19/20/168241920.db2.gz ZEVQPQCOLBCVSA-UHFFFAOYSA-N 1 2 174.203 2.085 50 0 AEAALO COc1ccc(-c2c[nH]c[nH+]2)cc1 13142387 168242902 /nfs/dbraw/zinc/24/29/02/168242902.db2.gz WQROVAMZYXDXAB-UHFFFAOYSA-N 1 2 174.203 2.085 50 0 AEAALO COc1cc2cc[nH+]cc2cc1OC 401194 168243439 /nfs/dbraw/zinc/24/34/39/168243439.db2.gz JAJVYESKUNMYPN-UHFFFAOYSA-N 1 2 189.214 2.252 50 0 in-vitro AEAALO COc1ccc2c(c1)CC[C@@H](C)[NH2+]2 39271545 168261023 /nfs/dbraw/zinc/26/10/23/168261023.db2.gz FFNZAVKUPGTJAX-MRVPVSSYSA-N 1 2 177.247 2.442 50 0 AEAALO COc1ccc2c(c1)C[C@H](C)C[NH2+]2 11633185 168261205 /nfs/dbraw/zinc/26/12/05/168261205.db2.gz BQRYQBZCGKQKQA-QMMMGPOBSA-N 1 2 177.247 2.299 50 0 AEAALO COc1ccc2c(c1)CCCC[NH2+]2 19795749 168261271 /nfs/dbraw/zinc/26/12/71/168261271.db2.gz ISVWMDYPHDMFME-UHFFFAOYSA-N 1 2 177.247 2.443 50 0 in-vitro AEAALO COc1ccc2c(c1)C[C@@H](C)C[NH2+]2 11633186 168261858 /nfs/dbraw/zinc/26/18/58/168261858.db2.gz BQRYQBZCGKQKQA-MRVPVSSYSA-N 1 2 177.247 2.299 50 0 AEAALO COc1ccc2c(c1)CCC[NH2+]2 1235051 168261863 /nfs/dbraw/zinc/26/18/63/168261863.db2.gz FRXSZNDVFUDTIR-UHFFFAOYSA-N 1 2 163.220 2.053 50 0 in-vitro AEAALO COc1ccc2c(c1)CC[C@H](C)[NH2+]2 39271546 168262526 /nfs/dbraw/zinc/26/25/26/168262526.db2.gz FFNZAVKUPGTJAX-QMMMGPOBSA-N 1 2 177.247 2.442 50 0 AEAALO COc1cccc(-c2[nH]cc[nH+]2)c1 37974130 168265840 /nfs/dbraw/zinc/26/58/40/168265840.db2.gz RHAXDUJFRIRFLY-UHFFFAOYSA-N 1 2 174.203 2.085 50 0 AEAALO COc1ccc2c[nH+]ccc2c1 16125150 168266014 /nfs/dbraw/zinc/26/60/14/168266014.db2.gz XZNUJESLPUNSNO-UHFFFAOYSA-N 1 2 159.188 2.243 50 0 in-vitro AEAALO COc1cccc(-c2c[nH]c(C)[nH+]2)c1 32558401 168266529 /nfs/dbraw/zinc/26/65/29/168266529.db2.gz LSJZXTREJWBYFZ-UHFFFAOYSA-N 1 2 188.230 2.394 50 0 AEAALO COc1ccc2[nH+]c(N)c(C)cc2c1 32099234 168266623 /nfs/dbraw/zinc/26/66/23/168266623.db2.gz SSTMAHSBGVTIPV-UHFFFAOYSA-N 1 2 188.230 2.134 50 0 in-vitro AEAALO COc1cccc2cc[nH+]cc12 16125156 168275689 /nfs/dbraw/zinc/27/56/89/168275689.db2.gz HHZGHKIHHIKUHK-UHFFFAOYSA-N 1 2 159.188 2.243 50 0 AEAALO COc1ccccc1-c1[nH]cc[nH+]1 37974133 168276429 /nfs/dbraw/zinc/27/64/29/168276429.db2.gz JVCBVNUOEFLXGK-UHFFFAOYSA-N 1 2 174.203 2.085 50 0 in-vitro AEAALO COc1cc[nH+]c2ccccc12 1420653 168279408 /nfs/dbraw/zinc/27/94/08/168279408.db2.gz RWTCJCUERNMVEZ-UHFFFAOYSA-N 1 2 159.188 2.243 50 0 in-vitro AEAALO CSC(=[NH2+])c1cccs1 38949074 168297281 /nfs/dbraw/zinc/29/72/81/168297281.db2.gz NMDRLHVOLQZPJX-UHFFFAOYSA-N 1 2 157.263 2.436 50 0 AEAALO CSc1nc(Cl)cc2[nH+]ccn12 8764163 168314047 /nfs/dbraw/zinc/31/40/47/168314047.db2.gz KIXSIGPHKDVKFA-UHFFFAOYSA-N 1 2 199.666 2.105 50 0 in-vitro AEAALO Cc1cc(C2CC2)cc[nH+]1 15782084 168750864 /nfs/dbraw/zinc/75/08/64/168750864.db2.gz OXFRFQTZKFRTMG-UHFFFAOYSA-N 1 2 133.194 2.267 50 0 AEAALO Clc1cc(-c2[nH]cc[nH+]2)ccn1 39132511 169021510 /nfs/dbraw/zinc/02/15/10/169021510.db2.gz CPGZPMXRPORCSW-UHFFFAOYSA-N 1 2 179.610 2.125 50 0 in-vitro AEAALO Clc1cc2[nH+]ccn2c(Cl)n1 66347617 169022337 /nfs/dbraw/zinc/02/23/37/169022337.db2.gz QMTXTHVMSRFISO-UHFFFAOYSA-N 1 2 188.017 2.036 50 0 in-vitro AEAALO Clc1ccccc1[C@@H]1COCC[NH2+]1 2513110 169024267 /nfs/dbraw/zinc/02/42/67/169024267.db2.gz PNOWMAVKTXSVRY-JTQLQIEISA-N 1 2 197.665 2.001 50 0 in-vitro AEAALO Clc1ccccc1[C@H]1COCC[NH2+]1 11803329 169024292 /nfs/dbraw/zinc/02/42/92/169024292.db2.gz PNOWMAVKTXSVRY-SNVBAGLBSA-N 1 2 197.665 2.001 50 0 in-vitro AEAALO Clc1cc[nH+]c2c1CCCN2 95764342 169026410 /nfs/dbraw/zinc/02/64/10/169026410.db2.gz DRWCZXDPDAMGQK-UHFFFAOYSA-N 1 2 168.627 2.093 50 0 AEAALO Clc1c[nH+]cc2cc[nH]c12 83323415 169026424 /nfs/dbraw/zinc/02/64/24/169026424.db2.gz ICOYDOOXZXFCQF-UHFFFAOYSA-N 1 2 152.584 2.216 50 0 AEAALO Clc1ncc(Cn2cc[nH+]c2)s1 1402622 169027255 /nfs/dbraw/zinc/02/72/55/169027255.db2.gz DUVLPCLPBKNVBL-UHFFFAOYSA-N 1 2 199.666 2.041 50 0 AEAALO Cn1cc[nH+]c1-c1ccc(F)cc1 41199467 169052355 /nfs/dbraw/zinc/05/23/55/169052355.db2.gz CNKALVLXLPJYIZ-UHFFFAOYSA-N 1 2 176.194 2.226 50 0 AEAALO FC(F)(F)CNc1cccc[nH+]1 21794619 169070950 /nfs/dbraw/zinc/07/09/50/169070950.db2.gz LZTQCRYXEBMFEX-UHFFFAOYSA-N 1 2 176.141 2.056 50 0 in-vitro AEAALO FC(F)(F)c1ccc2[nH+]ccn2c1 32911320 169072202 /nfs/dbraw/zinc/07/22/02/169072202.db2.gz NQIVIKBUQJRSQP-UHFFFAOYSA-N 1 2 186.136 2.353 50 0 in-vitro AEAALO FC(F)(F)[C@@H]1CNc2[nH+]cccc21 32914957 169072347 /nfs/dbraw/zinc/07/23/47/169072347.db2.gz XBAYNABCHREZEZ-ZCFIWIBFSA-N 1 2 188.152 2.153 50 0 AEAALO FC(F)(F)[C@H]1CNc2[nH+]cccc21 32914959 169072980 /nfs/dbraw/zinc/07/29/80/169072980.db2.gz XBAYNABCHREZEZ-LURJTMIESA-N 1 2 188.152 2.153 50 0 AEAALO FC(F)(F)c1ccn2cc[nH+]c2c1 32915088 169073164 /nfs/dbraw/zinc/07/31/64/169073164.db2.gz TUPNGOKBBWGSGZ-UHFFFAOYSA-N 1 2 186.136 2.353 50 0 in-vitro AEAALO FC(F)C[NH2+]Cc1ccccc1 37895148 169075024 /nfs/dbraw/zinc/07/50/24/169075024.db2.gz OUSJSLQIBWQADW-UHFFFAOYSA-N 1 2 171.190 2.041 50 0 in-vitro AEAALO FC1(F)C[NH2+]CC[C@H]1c1ccccc1 85345097 169075759 /nfs/dbraw/zinc/07/57/59/169075759.db2.gz BAECOYBHZORNIT-JTQLQIEISA-N 1 2 197.228 2.399 50 0 AEAALO FC1(F)C[NH2+]CC[C@@H]1c1ccccc1 85345098 169076604 /nfs/dbraw/zinc/07/66/04/169076604.db2.gz BAECOYBHZORNIT-SNVBAGLBSA-N 1 2 197.228 2.399 50 0 AEAALO FC1(F)CC[C@H](Cn2cc[nH+]c2)C1 300861150 169076769 /nfs/dbraw/zinc/07/67/69/169076769.db2.gz KQUJJRJFJGAVGP-QMMMGPOBSA-N 1 2 186.205 2.319 50 0 AEAALO FC1(F)CC[C@@H](Cn2cc[nH+]c2)C1 300861149 169076963 /nfs/dbraw/zinc/07/69/63/169076963.db2.gz KQUJJRJFJGAVGP-MRVPVSSYSA-N 1 2 186.205 2.319 50 0 AEAALO Fc1ccc(-n2cc[nH+]c2)cc1 2528152 169081400 /nfs/dbraw/zinc/08/14/00/169081400.db2.gz KKKSMWMXKUAZHK-UHFFFAOYSA-N 1 2 162.167 2.011 50 0 in-vitro AEAALO Fc1ccc(-c2[nH]cc[nH+]2)c(F)c1 82733990 169081615 /nfs/dbraw/zinc/08/16/15/169081615.db2.gz UTESDAIRLAONKQ-UHFFFAOYSA-N 1 2 180.157 2.355 50 0 AEAALO Fc1ccc(-c2c[nH]c[nH+]2)cc1 5075283 169081835 /nfs/dbraw/zinc/08/18/35/169081835.db2.gz QYDAFWKRBZYBOB-UHFFFAOYSA-N 1 2 162.167 2.216 50 0 in-vitro AEAALO Fc1cc2[nH+]c[nH]c2cc1Cl 13656634 169082032 /nfs/dbraw/zinc/08/20/32/169082032.db2.gz YITVVUARATZCAT-UHFFFAOYSA-N 1 2 170.574 2.355 50 0 in-vitro AEAALO Fc1ccc(-c2[nH]cc[nH+]2)cc1F 37974139 169082121 /nfs/dbraw/zinc/08/21/21/169082121.db2.gz MAWVUWSQZYBXBX-UHFFFAOYSA-N 1 2 180.157 2.355 50 0 AEAALO Fc1ccc(-c2[nH]cc[nH+]2)cc1 36404216 169082267 /nfs/dbraw/zinc/08/22/67/169082267.db2.gz GTIYLLQEFVPNTN-UHFFFAOYSA-N 1 2 162.167 2.216 50 0 in-vitro AEAALO Fc1ccc(F)c(Cc2c[nH]c[nH+]2)c1 104398948 169083014 /nfs/dbraw/zinc/08/30/14/169083014.db2.gz SXIOGRFLQKRMTJ-UHFFFAOYSA-N 1 2 194.184 2.279 50 0 AEAALO Fc1ccc(Cn2cc[nH+]c2)c(F)c1 82615234 169083149 /nfs/dbraw/zinc/08/31/49/169083149.db2.gz CAICIHYFJUCPNA-UHFFFAOYSA-N 1 2 194.184 2.210 50 0 AEAALO Fc1cccc(Cc2c[nH]c[nH+]2)c1 104397276 169086068 /nfs/dbraw/zinc/08/60/68/169086068.db2.gz MNOXXWWDTDEEAE-UHFFFAOYSA-N 1 2 176.194 2.140 50 0 AEAALO Fc1cccc(-n2cc[nH+]c2)c1 2528149 169086449 /nfs/dbraw/zinc/08/64/49/169086449.db2.gz SQJDRLQZCRNMQU-UHFFFAOYSA-N 1 2 162.167 2.011 50 0 in-vitro AEAALO Fc1cccc(NCc2[nH]cc[nH+]2)c1 49714560 169086682 /nfs/dbraw/zinc/08/66/82/169086682.db2.gz BUNYIPDYQNIIMV-UHFFFAOYSA-N 1 2 191.209 2.161 50 0 in-vitro AEAALO Fc1cccc2c1C[NH+]=C1CCCN12 100656912 169088279 /nfs/dbraw/zinc/08/82/79/169088279.db2.gz HYLRITBJJQAEOP-UHFFFAOYSA-N 1 2 190.221 2.338 50 0 in-vitro AEAALO [NH3+]C/C(=C/Cl)c1ccccc1 13534929 169168352 /nfs/dbraw/zinc/16/83/52/169168352.db2.gz ZJFTZQUVVDDAGU-TWGQIWQCSA-N 1 2 167.639 2.225 50 0 AEAALO [NH3+]Cc1cc(Cl)c(O)c(Cl)c1 12394237 169219010 /nfs/dbraw/zinc/21/90/10/169219010.db2.gz YNFMNTQVKRYSAD-UHFFFAOYSA-N 1 2 192.045 2.158 50 0 AEAALO [NH3+][C@@H](c1cc(F)ccc1F)C(F)F 20475347 169249493 /nfs/dbraw/zinc/24/94/93/169249493.db2.gz KEZCRGUNLBJCLU-ZETCQYMHSA-N 1 2 193.143 2.230 50 0 in-vitro AEAALO [NH3+][C@H](c1cc(F)ccc1F)C(F)F 20475346 169270038 /nfs/dbraw/zinc/27/00/38/169270038.db2.gz KEZCRGUNLBJCLU-SSDOTTSWSA-N 1 2 193.143 2.230 50 0 in-vitro AEAALO Nc1c(Cl)ccc2cc[nH+]cc12 39119726 169282526 /nfs/dbraw/zinc/28/25/26/169282526.db2.gz MNZMTNUGYPSZRQ-UHFFFAOYSA-N 1 2 178.622 2.470 50 0 in-vitro AEAALO Nc1cc(-c2cccc(F)c2)cc[nH+]1 44118578 169284429 /nfs/dbraw/zinc/28/44/29/169284429.db2.gz BHKZJXNYODMJKM-UHFFFAOYSA-N 1 2 188.205 2.470 50 0 in-vitro AEAALO Nc1cc(-c2cccs2)cc[nH+]1 44118901 169284534 /nfs/dbraw/zinc/28/45/34/169284534.db2.gz RAJCUGZJBWJAPL-UHFFFAOYSA-N 1 2 176.244 2.392 50 0 AEAALO Nc1cc(Cl)c2ccc[nH+]c2c1O 1598070 169285761 /nfs/dbraw/zinc/28/57/61/169285761.db2.gz MAHRZBYJYLDQAY-UHFFFAOYSA-N 1 2 194.621 2.176 50 0 AEAALO Nc1cc(Cl)ccc1-n1cc[nH+]c1 12357649 169286202 /nfs/dbraw/zinc/28/62/02/169286202.db2.gz NXMIFEKRFFTKOE-UHFFFAOYSA-N 1 2 193.637 2.108 50 0 in-vitro AEAALO Nc1cc2cc(Cl)ccc2c[nH+]1 91692374 169288518 /nfs/dbraw/zinc/28/85/18/169288518.db2.gz DNUVOMZZYSNDSU-UHFFFAOYSA-N 1 2 178.622 2.470 50 0 in-vitro AEAALO Nc1cc2ccc(Cl)cc2c[nH+]1 91692369 169288553 /nfs/dbraw/zinc/28/85/53/169288553.db2.gz BNICXCCUFXPCBF-UHFFFAOYSA-N 1 2 178.622 2.470 50 0 AEAALO Nc1cc2c(c[nH+]1)[nH]c1ccccc12 25302 169288619 /nfs/dbraw/zinc/28/86/19/169288619.db2.gz UGMPOJSWOINMDE-UHFFFAOYSA-N 1 2 183.214 2.298 50 0 in-vitro AEAALO Nc1cc2cccc(Cl)c2c[nH+]1 91692372 169289211 /nfs/dbraw/zinc/28/92/11/169289211.db2.gz YRJUVRFOIKEXMR-UHFFFAOYSA-N 1 2 178.622 2.470 50 0 in-vitro AEAALO Nc1ccc(-c2ccc(O)cc2)c[nH+]1 44121202 169289570 /nfs/dbraw/zinc/28/95/70/169289570.db2.gz MSOVIOVREUSBPC-UHFFFAOYSA-N 1 2 186.214 2.036 50 0 AEAALO Nc1ccc(-c2cccc(F)c2)c[nH+]1 16946486 169289627 /nfs/dbraw/zinc/28/96/27/169289627.db2.gz FNNYVLPUTIYSSV-UHFFFAOYSA-N 1 2 188.205 2.470 50 0 in-vitro AEAALO Nc1ccc(-c2ccccc2)c[nH+]1 19735126 169290271 /nfs/dbraw/zinc/29/02/71/169290271.db2.gz OAPVIBHQRYFYSE-UHFFFAOYSA-N 1 2 170.215 2.331 50 0 endogenous,in-man AEAALO Nc1ccc(-n2cc[nH+]c2)c(Cl)c1 2538763 169290294 /nfs/dbraw/zinc/29/02/94/169290294.db2.gz QWZGGODEZYBJKU-UHFFFAOYSA-N 1 2 193.637 2.108 50 0 in-vitro AEAALO Nc1ccc(-c2cn3c([nH+]2)CCC3)cc1 12505788 169290511 /nfs/dbraw/zinc/29/05/11/169290511.db2.gz HXHKKYGWCHNBDN-UHFFFAOYSA-N 1 2 199.257 2.079 50 0 AEAALO Nc1ccc(-c2ccc(F)cc2)c[nH+]1 16946489 169290575 /nfs/dbraw/zinc/29/05/75/169290575.db2.gz MQBSATGBKLUKNQ-UHFFFAOYSA-N 1 2 188.205 2.470 50 0 in-vitro AEAALO Nc1ccc(Oc2ccccc2)c[nH+]1 19869095 169292800 /nfs/dbraw/zinc/29/28/00/169292800.db2.gz YSBJQFDQHNMAMC-UHFFFAOYSA-N 1 2 186.214 2.456 50 0 in-vitro AEAALO Nc1ccc(Nc2ccccc2)c[nH+]1 19951974 169292933 /nfs/dbraw/zinc/29/29/33/169292933.db2.gz RZBFVVRYQHWXAU-UHFFFAOYSA-N 1 2 185.230 2.407 50 0 AEAALO Nc1ccc2c[nH+]ccc2c1Cl 13488995 169295717 /nfs/dbraw/zinc/29/57/17/169295717.db2.gz RLQWMNZPARVHIG-UHFFFAOYSA-N 1 2 178.622 2.470 50 0 AEAALO Nc1cccc(-c2ccccc2)[nH+]1 19801045 169296115 /nfs/dbraw/zinc/29/61/15/169296115.db2.gz XDWUSBKLDNVDDQ-UHFFFAOYSA-N 1 2 170.215 2.331 50 0 in-vitro AEAALO Nc1cccc(-c2ccc(F)cc2)[nH+]1 38069010 169296188 /nfs/dbraw/zinc/29/61/88/169296188.db2.gz ICOZOZXWIUMHAP-UHFFFAOYSA-N 1 2 188.205 2.470 50 0 AEAALO Nc1cccc(-c2c[nH+]c3n2CCC3)c1 40539090 169296193 /nfs/dbraw/zinc/29/61/93/169296193.db2.gz CKYSIAQDFVGTOX-UHFFFAOYSA-N 1 2 199.257 2.079 50 0 AEAALO Nc1cccc(Oc2cc[nH+]cc2)c1 36984665 169296712 /nfs/dbraw/zinc/29/67/12/169296712.db2.gz CMKRVXYQYUODSA-UHFFFAOYSA-N 1 2 186.214 2.456 50 0 in-vitro AEAALO Nc1cccc(Cl)c1-n1cc[nH+]c1 12357648 169296860 /nfs/dbraw/zinc/29/68/60/169296860.db2.gz BWVVQRPCASJTIH-UHFFFAOYSA-N 1 2 193.637 2.108 50 0 in-vitro AEAALO Nc1ccccc1Nc1cccc[nH+]1 202968 169298683 /nfs/dbraw/zinc/29/86/83/169298683.db2.gz SMNUYINHUNGHMQ-UHFFFAOYSA-N 1 2 185.230 2.407 50 0 AEAALO Nc1ccccc1Oc1cc[nH+]cc1 5331505 169298818 /nfs/dbraw/zinc/29/88/18/169298818.db2.gz NIRPDVZBDYXCSS-UHFFFAOYSA-N 1 2 186.214 2.456 50 0 AEAALO Nc1ccc[nH+]c1Nc1ccccc1 6737566 169300116 /nfs/dbraw/zinc/30/01/16/169300116.db2.gz OLQLKEGDKARDNO-UHFFFAOYSA-N 1 2 185.230 2.407 50 0 AEAALO Nc1cc[nH+]c(OC2CCCCC2)c1 43569347 169300346 /nfs/dbraw/zinc/30/03/46/169300346.db2.gz LSZSCCXVZJNYLX-UHFFFAOYSA-N 1 2 192.262 2.375 50 0 in-vitro AEAALO Nc1cc[nH+]c(Oc2ccccc2)c1 32222761 169300702 /nfs/dbraw/zinc/30/07/02/169300702.db2.gz OFTDZLLFZKPIIT-UHFFFAOYSA-N 1 2 186.214 2.456 50 0 in-vitro AEAALO Nc1c[nH+]ccc1Oc1ccccc1 20370633 169302656 /nfs/dbraw/zinc/30/26/56/169302656.db2.gz KJZZCHNYRGOHIP-UHFFFAOYSA-N 1 2 186.214 2.456 50 0 in-vitro AEAALO Nc1[nH+]ccc2cc(Cl)ccc12 36258011 169309215 /nfs/dbraw/zinc/30/92/15/169309215.db2.gz XTKBXXNAQGTFDN-UHFFFAOYSA-N 1 2 178.622 2.470 50 0 AEAALO Nc1[nH+]cccc1-c1ccccc1 33369601 169309436 /nfs/dbraw/zinc/30/94/36/169309436.db2.gz OJXNUAWQULNUCP-UHFFFAOYSA-N 1 2 170.215 2.331 50 0 in-vitro AEAALO Nc1[nH+]cccc1SC(F)(F)F 91252764 169310098 /nfs/dbraw/zinc/31/00/98/169310098.db2.gz HGWRAVLHAIJDSQ-UHFFFAOYSA-N 1 2 194.181 2.276 50 0 in-vitro AEAALO Nc1[nH+]cccc1Oc1ccccc1 34408401 169310123 /nfs/dbraw/zinc/31/01/23/169310123.db2.gz MJTHRNDBNYACBS-UHFFFAOYSA-N 1 2 186.214 2.456 50 0 AEAALO O=C1CCCCC[C@@H]1Cn1cc[nH+]c1 34927162 169370761 /nfs/dbraw/zinc/37/07/61/169370761.db2.gz WYLQXPPYMXYHKB-SNVBAGLBSA-N 1 2 192.262 2.033 50 0 in-vitro AEAALO O=C1CCCCC[C@H]1Cn1cc[nH+]c1 34927161 169371152 /nfs/dbraw/zinc/37/11/52/169371152.db2.gz WYLQXPPYMXYHKB-JTQLQIEISA-N 1 2 192.262 2.033 50 0 in-vitro AEAALO c1ccc2c(c1)C[C@@H](n1cc[nH+]c1)CN2 41671611 169478543 /nfs/dbraw/zinc/47/85/43/169478543.db2.gz VWTHZNXJNMCGAI-LLVKDONJSA-N 1 2 199.257 2.092 50 0 in-vitro AEAALO c1c2c([nH+]c3c1CCC3)CCC2 5161653 171015622 /nfs/dbraw/zinc/01/56/22/171015622.db2.gz WFEKFUDZCWEZQO-UHFFFAOYSA-N 1 2 159.232 2.059 50 0 in-vitro AEAALO Nc1ccc2[nH]c(-c3ccoc3)[nH+]c2c1 19438311 171034376 /nfs/dbraw/zinc/03/43/76/171034376.db2.gz ILODNRRMQAKBQX-UHFFFAOYSA-N 1 2 199.213 2.405 50 0 AEAALO C[NH2+]c1ccc(N)c(C(F)(F)F)c1 26516385 171044944 /nfs/dbraw/zinc/04/49/44/171044944.db2.gz CELZLLGYMCAGSW-UHFFFAOYSA-N 1 2 190.168 2.329 50 0 in-vitro AEAALO CC1(C)COC[N@@H+]1Cc1ccccc1 72115240 171066659 /nfs/dbraw/zinc/06/66/59/171066659.db2.gz GIAUKFLGZUSDPQ-UHFFFAOYSA-N 1 2 191.274 2.255 50 0 AEAALO CC1(C)COC[N@H+]1Cc1ccccc1 72115240 171066660 /nfs/dbraw/zinc/06/66/60/171066660.db2.gz GIAUKFLGZUSDPQ-UHFFFAOYSA-N 1 2 191.274 2.255 50 0 AEAALO COc1ccc(O)c2[nH+]c(C)ccc12 97053876 171142772 /nfs/dbraw/zinc/14/27/72/171142772.db2.gz ZOUCJKGSXDLPFZ-UHFFFAOYSA-N 1 2 189.214 2.257 50 0 in-vitro AEAALO c1ccc(CCn2cc[nH+]c2)cc1 100004509 171143172 /nfs/dbraw/zinc/14/31/72/171143172.db2.gz SSENHTOBLYRWKU-UHFFFAOYSA-N 1 2 172.231 2.126 50 0 AEAALO COc1ccc([NH2+]CC2CC2)c(N)c1 116320671 171155879 /nfs/dbraw/zinc/15/58/79/171155879.db2.gz IYVDPSYYYFFCKC-UHFFFAOYSA-N 1 2 192.262 2.099 50 0 in-vitro AEAALO COc1ccccc1C1=[NH+]CCC1 22115644 171172274 /nfs/dbraw/zinc/17/22/74/171172274.db2.gz PFWNUQUSUZFYPA-UHFFFAOYSA-N 1 2 175.231 2.278 50 0 AEAALO C[N@@H+]1CCCC(=O)[C@@H]1c1ccccc1 84248954 171188161 /nfs/dbraw/zinc/18/81/61/171188161.db2.gz VYBHWURNVRHSJY-LBPRGKRZSA-N 1 2 189.258 2.022 50 0 AEAALO C[N@H+]1CCCC(=O)[C@@H]1c1ccccc1 84248954 171188162 /nfs/dbraw/zinc/18/81/62/171188162.db2.gz VYBHWURNVRHSJY-LBPRGKRZSA-N 1 2 189.258 2.022 50 0 AEAALO C[N@@H+]1CCCC(=O)[C@H]1c1ccccc1 84248955 171188362 /nfs/dbraw/zinc/18/83/62/171188362.db2.gz VYBHWURNVRHSJY-GFCCVEGCSA-N 1 2 189.258 2.022 50 0 AEAALO C[N@H+]1CCCC(=O)[C@H]1c1ccccc1 84248955 171188364 /nfs/dbraw/zinc/18/83/64/171188364.db2.gz VYBHWURNVRHSJY-GFCCVEGCSA-N 1 2 189.258 2.022 50 0 AEAALO c1cncc(C2=[NH+]CCCC2)c1 14722833 171215870 /nfs/dbraw/zinc/21/58/70/171215870.db2.gz AUBPMADJYNSPOA-UHFFFAOYSA-N 1 2 160.220 2.055 50 0 biogenic,in-vitro AEAALO COc1ccccc1Cc1c[nH]c[nH+]1 34317803 171226259 /nfs/dbraw/zinc/22/62/59/171226259.db2.gz AMHFVWFYEUUITF-UHFFFAOYSA-N 1 2 188.230 2.009 50 0 AEAALO c1ccc(C2=[NH+]CCn3cccc32)cc1 235950 325595163 /nfs/dbraw/zinc/59/51/63/325595163.db2.gz GLTMWXIOHCIVRT-UHFFFAOYSA-N 1 2 196.253 2.339 50 0 AEAALO Cc1cccc(C)c1-n1cc[nH+]c1 26453 342924153 /nfs/dbraw/zinc/92/41/53/342924153.db2.gz OVJCKUOFQLFZJI-UHFFFAOYSA-N 1 2 172.231 2.489 50 0 AEAALO CCc1[nH]c2ccccc2[nH+]1 55212 342925113 /nfs/dbraw/zinc/92/51/13/342925113.db2.gz QHCCOYAKYCWDOJ-UHFFFAOYSA-N 1 2 146.193 2.125 50 0 in-vitro AEAALO Cc1ccc2c(N)cccc2[nH+]1 171344 342931276 /nfs/dbraw/zinc/93/12/76/342931276.db2.gz UNSLQFMTPYHZDA-UHFFFAOYSA-N 1 2 158.204 2.125 50 0 in-vitro AEAALO CCn1c(C)[nH+]c2cc(O)ccc21 226164 342931482 /nfs/dbraw/zinc/93/14/82/342931482.db2.gz NYOHOCQIVJTLKT-UHFFFAOYSA-N 1 2 176.219 2.070 50 0 AEAALO Cc1ccc2c(N)c(C)ccc2[nH+]1 249512 342932094 /nfs/dbraw/zinc/93/20/94/342932094.db2.gz SSJOWWYMHNQEMM-UHFFFAOYSA-N 1 2 172.231 2.434 50 0 in-vitro AEAALO Cc1[nH]cc(-c2ccccc2)[nH+]1 331838 342933569 /nfs/dbraw/zinc/93/35/69/342933569.db2.gz PHMIILSQQVFWKC-UHFFFAOYSA-N 1 2 158.204 2.385 50 0 in-vitro AEAALO Cc1nc(N)c(-c2ccccc2)c[nH+]1 331360 342933572 /nfs/dbraw/zinc/93/35/72/342933572.db2.gz NALFBJRAALRSNV-UHFFFAOYSA-N 1 2 185.230 2.034 50 0 in-vitro AEAALO CC1=[NH+]CCn2c1cc1ccccc12 347208 342934882 /nfs/dbraw/zinc/93/48/82/342934882.db2.gz SXMBDHBEHYDIFD-UHFFFAOYSA-N 1 2 184.242 2.464 50 0 AEAALO Cc1cc2[nH]c[nH+]c2cc1C 388593 342935994 /nfs/dbraw/zinc/93/59/94/342935994.db2.gz LJUQGASMPRMWIW-UHFFFAOYSA-N 1 2 146.193 2.180 50 0 endogenous,in-man AEAALO Cc1cn2c([nH+]1)-c1ccccc1C2 392241 342936653 /nfs/dbraw/zinc/93/66/53/342936653.db2.gz PHUXGWCRYCCRLT-UHFFFAOYSA-N 1 2 170.215 2.220 50 0 AEAALO Cc1ccc(O)c(C(C)(C)C)[nH+]1 500327 342940003 /nfs/dbraw/zinc/94/00/03/342940003.db2.gz GLANSBWYIOWFBX-UHFFFAOYSA-N 1 2 165.236 2.393 50 0 AEAALO Cc1ccc(O)c(CC(C)C)[nH+]1 506538 342940347 /nfs/dbraw/zinc/94/03/47/342940347.db2.gz KYQZLPBEJRNTSO-UHFFFAOYSA-N 1 2 165.236 2.294 50 0 AEAALO Cc1cc2[nH+]cn(C)c2cc1C 519970 342940817 /nfs/dbraw/zinc/94/08/17/342940817.db2.gz LMAVJMARZPTUQH-UHFFFAOYSA-N 1 2 160.220 2.190 50 0 AEAALO Nc1c(-c2ccco2)[nH+]c2ccccn12 1029985 342943125 /nfs/dbraw/zinc/94/31/25/342943125.db2.gz QCRHHPVVTXYCGI-UHFFFAOYSA-N 1 2 199.213 2.177 50 0 in-vitro AEAALO c1c[nH+]c2c(c1)CCCCC2 1081101 342943624 /nfs/dbraw/zinc/94/36/24/342943624.db2.gz CULUYAUTCSKQNM-UHFFFAOYSA-N 1 2 147.221 2.351 50 0 AEAALO CCc1[nH+]c2ccccc2n1COC 1470597 342945730 /nfs/dbraw/zinc/94/57/30/342945730.db2.gz NXTDEEGJOAAVFT-UHFFFAOYSA-N 1 2 190.246 2.203 50 0 AEAALO C[N@@H+]1CCc2c([nH]c3ccccc23)C1 1649427 342954379 /nfs/dbraw/zinc/95/43/79/342954379.db2.gz JOFKCNJIUXPJAC-UHFFFAOYSA-N 1 2 186.258 2.156 50 0 endogenous,in-man AEAALO C[N@H+]1CCc2c([nH]c3ccccc23)C1 1649427 342954381 /nfs/dbraw/zinc/95/43/81/342954381.db2.gz JOFKCNJIUXPJAC-UHFFFAOYSA-N 1 2 186.258 2.156 50 0 endogenous,in-man AEAALO Cc1cc(C)c2c(O)ccc(O)c2[nH+]1 1673835 342956882 /nfs/dbraw/zinc/95/68/82/342956882.db2.gz SBYXQKXEWBNCIL-UHFFFAOYSA-N 1 2 189.214 2.263 50 0 AEAALO CC(C)[NH2+]c1ccc(O)cc1 1729999 342962658 /nfs/dbraw/zinc/96/26/58/342962658.db2.gz STVPBVIJXUKAMI-UHFFFAOYSA-N 1 2 151.209 2.213 50 0 AEAALO Cc1c[nH+]c(C)c(C)c1 2031394 342967672 /nfs/dbraw/zinc/96/76/72/342967672.db2.gz GFYHSKONPJXCDE-UHFFFAOYSA-N 1 2 121.183 2.007 50 0 in-vitro AEAALO CCCC1=[NH+]CCn2cccc21 2464483 342972280 /nfs/dbraw/zinc/97/22/80/342972280.db2.gz VYBAQWFPCSVPEZ-UHFFFAOYSA-N 1 2 162.236 2.091 50 0 AEAALO Cc1cccc(-n2cc[nH+]c2)c1 2528150 342974731 /nfs/dbraw/zinc/97/47/31/342974731.db2.gz CONMFQGRYDVJRS-UHFFFAOYSA-N 1 2 158.204 2.181 50 0 in-vitro AEAALO Cc1cc2ccccc2[nH+]c1N 2564413 342977338 /nfs/dbraw/zinc/97/73/38/342977338.db2.gz NCZOVCDTUUZEEA-UHFFFAOYSA-N 1 2 158.204 2.125 50 0 AEAALO Cc1cc([NH3+])ccc1-n1cccc1 4414290 342991313 /nfs/dbraw/zinc/99/13/13/342991313.db2.gz MHTIMMXRGGYGKI-UHFFFAOYSA-N 1 2 172.231 2.368 50 0 in-vitro AEAALO Cc1c[nH]c(-c2ccccc2)[nH+]1 4705523 342993876 /nfs/dbraw/zinc/99/38/76/342993876.db2.gz TYOXIFXYEIILLY-UHFFFAOYSA-N 1 2 158.204 2.385 50 0 in-vitro AEAALO CN(C)c1ccc2ccccc2[nH+]1 4798498 342995688 /nfs/dbraw/zinc/99/56/88/342995688.db2.gz NEDHXUZHZBDWPK-UHFFFAOYSA-N 1 2 172.231 2.301 50 0 AEAALO Cc1c[nH+]c2c(c1)CCCC2 5160443 342999545 /nfs/dbraw/zinc/99/95/45/342999545.db2.gz GMMKZUPOLVXWFF-UHFFFAOYSA-N 1 2 147.221 2.269 50 0 in-vitro AEAALO Cc1[nH]c2cccc(C)c2[nH+]1 5200211 342999969 /nfs/dbraw/zinc/99/99/69/342999969.db2.gz NYXKVDPOWQTTNC-UHFFFAOYSA-N 1 2 146.193 2.180 50 0 AEAALO Cc1ccc2[nH]c(C)[nH+]c2c1 5425035 343002789 /nfs/dbraw/zinc/00/27/89/343002789.db2.gz MVHOAOSHABGEFL-UHFFFAOYSA-N 1 2 146.193 2.180 50 0 in-vitro AEAALO Cc1ccc2[nH+]c(C)[nH]c2c1 5425035 343002791 /nfs/dbraw/zinc/00/27/91/343002791.db2.gz MVHOAOSHABGEFL-UHFFFAOYSA-N 1 2 146.193 2.180 50 0 in-vitro AEAALO CCCCC1=[NH+]CCS1 5523741 343004778 /nfs/dbraw/zinc/00/47/78/343004778.db2.gz NTJAWQUVLBPTQF-UHFFFAOYSA-N 1 2 143.255 2.322 50 0 AEAALO CC1(C)[NH2+][C@@H]1c1ccccc1 5608872 343005895 /nfs/dbraw/zinc/00/58/95/343005895.db2.gz MJEWPHXVKWPHMF-SECBINFHSA-N 1 2 147.221 2.110 50 0 AEAALO CC1(C)[NH2+][C@H]1c1ccccc1 5742204 343007196 /nfs/dbraw/zinc/00/71/96/343007196.db2.gz MJEWPHXVKWPHMF-VIFPVBQESA-N 1 2 147.221 2.110 50 0 AEAALO CC[C@H](C)C1=[NH+]CCS1 5924623 343010021 /nfs/dbraw/zinc/01/00/21/343010021.db2.gz SAWWKXMIPYUIBW-LURJTMIESA-N 1 2 143.255 2.178 50 0 in-vitro AEAALO Cc1cc[nH+]c2c1CCCC2 6071999 343012785 /nfs/dbraw/zinc/01/27/85/343012785.db2.gz LGYCOYCCCKHXGC-UHFFFAOYSA-N 1 2 147.221 2.269 50 0 endogenous,in-man AEAALO Cc1cc(C2CCOCC2)cc[nH+]1 8701041 343020027 /nfs/dbraw/zinc/02/00/27/343020027.db2.gz RJVIQJANSNUBPG-UHFFFAOYSA-N 1 2 177.247 2.284 50 0 AEAALO Cc1c[nH+]ccc1C1CC1 8701034 343020074 /nfs/dbraw/zinc/02/00/74/343020074.db2.gz WUFKGNCUFGIEGT-UHFFFAOYSA-N 1 2 133.194 2.267 50 0 AEAALO Cc1cc(N2CCCCCC2)nc[nH+]1 11902799 343026751 /nfs/dbraw/zinc/02/67/51/343026751.db2.gz JCQNRSJJJIDBPG-UHFFFAOYSA-N 1 2 191.278 2.165 50 0 in-vitro AEAALO Cc1[nH]c2ccc(F)cc2[nH+]1 12672023 343031905 /nfs/dbraw/zinc/03/19/05/343031905.db2.gz IWDUKSHNFODGKM-UHFFFAOYSA-N 1 2 150.156 2.010 50 0 in-vitro AEAALO CCc1cccc(CC)[nH+]1 13282472 343033432 /nfs/dbraw/zinc/03/34/32/343033432.db2.gz WHTDCOSHHMXZNE-UHFFFAOYSA-N 1 2 135.210 2.206 50 0 in-vitro AEAALO Cc1[nH]c2ccc3ncccc3c2[nH+]1 13282280 343033449 /nfs/dbraw/zinc/03/34/49/343033449.db2.gz IUQHRMZIDYAPEW-UHFFFAOYSA-N 1 2 183.214 2.420 50 0 AEAALO Cc1ccc2[nH+]c(N)ccc2c1 13584275 343037007 /nfs/dbraw/zinc/03/70/07/343037007.db2.gz RQQLHRZJJNJFJR-UHFFFAOYSA-N 1 2 158.204 2.125 50 0 AEAALO Cc1cc(N)c2cccc(F)c2[nH+]1 14951249 343040213 /nfs/dbraw/zinc/04/02/13/343040213.db2.gz RHZQTGHNSDPKJV-UHFFFAOYSA-N 1 2 176.194 2.265 50 0 in-vitro AEAALO CCCCCCn1cc[nH+]c1 15783417 343042540 /nfs/dbraw/zinc/04/25/40/343042540.db2.gz KGWVFQAPOGAVRF-UHFFFAOYSA-N 1 2 152.241 2.463 50 0 AEAALO Cc1cc2ccc(F)cc2[nH+]c1N 16159450 343043777 /nfs/dbraw/zinc/04/37/77/343043777.db2.gz IOZNKRVVQIJHSD-UHFFFAOYSA-N 1 2 176.194 2.265 50 0 in-vitro AEAALO CN(C)c1ccc2cccc(O)c2[nH+]1 19335074 343053539 /nfs/dbraw/zinc/05/35/39/343053539.db2.gz LGPJCCZQFZBUON-UHFFFAOYSA-N 1 2 188.230 2.006 50 0 in-vitro AEAALO Cc1cc2cccc(C)c2[nH+]c1N 19721726 343058448 /nfs/dbraw/zinc/05/84/48/343058448.db2.gz VSKUQGPRXLNSBX-UHFFFAOYSA-N 1 2 172.231 2.434 50 0 in-vitro AEAALO Cc1ccc2[nH+]c(N)c(C)cc2c1 19721728 343058596 /nfs/dbraw/zinc/05/85/96/343058596.db2.gz HRQOXEGXIVUULZ-UHFFFAOYSA-N 1 2 172.231 2.434 50 0 in-vitro AEAALO CC1S[C@H](C)[NH2+][C@@H](C)S1 19877638 343063029 /nfs/dbraw/zinc/06/30/29/343063029.db2.gz FBMVFHKKLDGLJA-RFZPGFLSSA-N 1 2 163.311 2.094 50 0 endogenous,in-man AEAALO CC1S[C@@H](C)[NH2+][C@H](C)S1 19877642 343063059 /nfs/dbraw/zinc/06/30/59/343063059.db2.gz FBMVFHKKLDGLJA-WHFBIAKZSA-N 1 2 163.311 2.094 50 0 endogenous,in-man AEAALO Cc1[nH]c(-c2cccc(N)c2)[nH+]c1C 20216319 343069463 /nfs/dbraw/zinc/06/94/63/343069463.db2.gz ZTSRKENYTCXROD-UHFFFAOYSA-N 1 2 187.246 2.276 50 0 in-vitro AEAALO CC(C)c1[nH+]c(C=O)c2ccccn12 20222622 343070054 /nfs/dbraw/zinc/07/00/54/343070054.db2.gz FHNZCECUGJRYTL-UHFFFAOYSA-N 1 2 188.230 2.270 50 0 in-vitro AEAALO Cc1cn2cc(Cl)ccc2[nH+]1 20358113 343071869 /nfs/dbraw/zinc/07/18/69/343071869.db2.gz QPDRZNBSRWKRPI-UHFFFAOYSA-N 1 2 166.611 2.296 50 0 in-vitro AEAALO Cc1cc(N)nc(-c2ccccc2)[nH+]1 20353485 343071947 /nfs/dbraw/zinc/07/19/47/343071947.db2.gz VANNKJQSYXNHAL-UHFFFAOYSA-N 1 2 185.230 2.034 50 0 in-vitro AEAALO Cc1[nH+]cc(Cl)c(N)c1Cl 20413796 343072902 /nfs/dbraw/zinc/07/29/02/343072902.db2.gz FXWROTFWPALSQJ-UHFFFAOYSA-N 1 2 177.034 2.279 50 0 AEAALO Cc1cc2c(N)cccc2c[nH+]1 20417253 343072994 /nfs/dbraw/zinc/07/29/94/343072994.db2.gz ZQLKOMXEZYQQBJ-UHFFFAOYSA-N 1 2 158.204 2.125 50 0 AEAALO CCCCNc1cccc[nH+]1 21013788 343075159 /nfs/dbraw/zinc/07/51/59/343075159.db2.gz ZBNJVQZTBKMTRK-UHFFFAOYSA-N 1 2 150.225 2.294 50 0 AEAALO Cc1ccc2c([nH+]1)CCCC2 21991866 343077338 /nfs/dbraw/zinc/07/73/38/343077338.db2.gz AUSMPOZTRKHFPG-UHFFFAOYSA-N 1 2 147.221 2.269 50 0 AEAALO CCCCCn1cc[nH+]c1 26724701 343090423 /nfs/dbraw/zinc/09/04/23/343090423.db2.gz UPYVYJSWGZMBOU-UHFFFAOYSA-N 1 2 138.214 2.073 50 0 AEAALO Cc1[nH]c2c(C)c(C)ccc2[nH+]1 27993615 343091437 /nfs/dbraw/zinc/09/14/37/343091437.db2.gz MQOSRBNWLNRDOU-UHFFFAOYSA-N 1 2 160.220 2.488 50 0 AEAALO Cc1ccn2c([C@@H](C)O)c(C)[nH+]c2c1 31913539 343094849 /nfs/dbraw/zinc/09/48/49/343094849.db2.gz GIWVMOLVJGBOBQ-SECBINFHSA-N 1 2 190.246 2.004 50 0 AEAALO Cc1ccc([NH+]2CCCC2)cc1N 32006932 343096192 /nfs/dbraw/zinc/09/61/92/343096192.db2.gz NTNQDORDXJEARH-UHFFFAOYSA-N 1 2 176.263 2.177 50 0 AEAALO CCc1cc2ccccc2[nH+]c1N 32099232 343097650 /nfs/dbraw/zinc/09/76/50/343097650.db2.gz OVRNVKCPIGEHII-UHFFFAOYSA-N 1 2 172.231 2.379 50 0 in-vitro AEAALO Cc1ccc2c[nH+]ccc2c1N 32501165 343102213 /nfs/dbraw/zinc/10/22/13/343102213.db2.gz XNKLDBHXRXKNOR-UHFFFAOYSA-N 1 2 158.204 2.125 50 0 AEAALO Cc1[nH+]ccc2c(N)cccc12 34060537 343109390 /nfs/dbraw/zinc/10/93/90/343109390.db2.gz KBDMNBWTHOKXQA-UHFFFAOYSA-N 1 2 158.204 2.125 50 0 AEAALO Cc1ccc2[nH]c[nH+]c2c1C 34091062 343110257 /nfs/dbraw/zinc/11/02/57/343110257.db2.gz GRQDMLVPPFIGCI-UHFFFAOYSA-N 1 2 146.193 2.180 50 0 in-vitro AEAALO Cc1ccc2[nH+]c[nH]c2c1C 34091062 343110259 /nfs/dbraw/zinc/11/02/59/343110259.db2.gz GRQDMLVPPFIGCI-UHFFFAOYSA-N 1 2 146.193 2.180 50 0 in-vitro AEAALO Cc1cn2c(Cl)cccc2[nH+]1 34186198 343112938 /nfs/dbraw/zinc/11/29/38/343112938.db2.gz NFHLRTWNWUQSHW-UHFFFAOYSA-N 1 2 166.611 2.296 50 0 in-vitro AEAALO CC1(C)C=Cc2c[nH+]ccc2O1 34227178 343114217 /nfs/dbraw/zinc/11/42/17/343114217.db2.gz KZFPXYSAYXMXGD-UHFFFAOYSA-N 1 2 161.204 2.266 50 0 AEAALO C[C@H](c1ccccc1)n1cc[nH+]c1 35143434 343128972 /nfs/dbraw/zinc/12/89/72/343128972.db2.gz ZXIUPWHIKAQKOG-SNVBAGLBSA-N 1 2 172.231 2.492 50 0 AEAALO C[C@H](c1ccccc1)[N@@H+]1CCC(=O)C1 37239959 343163345 /nfs/dbraw/zinc/16/33/45/343163345.db2.gz BZZUUBALEPRFAN-SNVBAGLBSA-N 1 2 189.258 2.022 50 0 in-vitro AEAALO C[C@H](c1ccccc1)[N@H+]1CCC(=O)C1 37239959 343163348 /nfs/dbraw/zinc/16/33/48/343163348.db2.gz BZZUUBALEPRFAN-SNVBAGLBSA-N 1 2 189.258 2.022 50 0 in-vitro AEAALO CC(C)c1nc([C@H]2CCCC[NH2+]2)no1 38342011 343187274 /nfs/dbraw/zinc/18/72/74/343187274.db2.gz HISNAURVVNFZSI-MRVPVSSYSA-N 1 2 195.266 2.008 50 0 in-vitro AEAALO CC(C)c1nc([C@@H]2CCCC[NH2+]2)no1 38342009 343187302 /nfs/dbraw/zinc/18/73/02/343187302.db2.gz HISNAURVVNFZSI-QMMMGPOBSA-N 1 2 195.266 2.008 50 0 in-vitro AEAALO Cc1c[nH+]cc2cccc(N)c12 38540010 343189414 /nfs/dbraw/zinc/18/94/14/343189414.db2.gz AHYRKDKBOIYXFE-UHFFFAOYSA-N 1 2 158.204 2.125 50 0 AEAALO Cc1cc2ccc[nH+]c2cc1N 39119792 343202217 /nfs/dbraw/zinc/20/22/17/343202217.db2.gz WQTUGIWAYGTPCB-UHFFFAOYSA-N 1 2 158.204 2.125 50 0 AEAALO C[C@H]1CCc2ccc[nH+]c2C1 39238183 343207457 /nfs/dbraw/zinc/20/74/57/343207457.db2.gz QXBSOZVQPKHCHD-QMMMGPOBSA-N 1 2 147.221 2.206 50 0 AEAALO CN(C)c1ccc(-c2cccnc2)c[nH+]1 43191548 343250566 /nfs/dbraw/zinc/25/05/66/343250566.db2.gz LZYWREHTGVWRMV-UHFFFAOYSA-N 1 2 199.257 2.210 50 0 AEAALO Cc1ccc2c([nH+]1)[C@@H](C)C2 45069941 343270955 /nfs/dbraw/zinc/27/09/55/343270955.db2.gz QTTLRPGURQHRMD-LURJTMIESA-N 1 2 133.194 2.050 50 0 AEAALO C[NH+](C)Cc1cccc(S)c1 45206627 343271749 /nfs/dbraw/zinc/27/17/49/343271749.db2.gz OSIHHJOEIBCSIA-UHFFFAOYSA-N 1 2 167.277 2.037 50 0 AEAALO Clc1ccc2c(c1)C=[NH+]CC2 59911292 343348584 /nfs/dbraw/zinc/34/85/84/343348584.db2.gz QVPMZULEYMEMKH-UHFFFAOYSA-N 1 2 165.623 2.315 50 0 AEAALO Cc1cc([NH+](C)C)c(C)cc1N(C)C 60108154 343351172 /nfs/dbraw/zinc/35/11/72/343351172.db2.gz ALGFFTTZNPRGNM-UHFFFAOYSA-N 1 2 192.306 2.435 50 0 AEAALO CCc1ccc2[nH]c[nH+]c2c1 62152740 343371862 /nfs/dbraw/zinc/37/18/62/343371862.db2.gz LKXXWIRKYZPMMS-UHFFFAOYSA-N 1 2 146.193 2.125 50 0 AEAALO Cc1ccc([C@@H]2CCCC[C@@H]2O)c[nH+]1 62950539 343387759 /nfs/dbraw/zinc/38/77/59/343387759.db2.gz QPFDXEBJHGELBE-RYUDHWBXSA-N 1 2 191.274 2.409 50 0 AEAALO CCC([NH3+])(CC)C(F)(F)F 71790466 343558971 /nfs/dbraw/zinc/55/89/71/343558971.db2.gz WTHVCMRZYLAHBR-UHFFFAOYSA-N 1 2 155.163 2.066 50 0 in-vitro AEAALO Cc1[nH+]ccc(C(C)C)c1C(N)=S 72447007 343571047 /nfs/dbraw/zinc/57/10/47/343571047.db2.gz DHCOYMWJSYMOCJ-UHFFFAOYSA-N 1 2 194.303 2.148 50 0 AEAALO CCn1c[nH+]c2ccc(F)c(F)c21 74937769 343574738 /nfs/dbraw/zinc/57/47/38/343574738.db2.gz XAZWKKRGQRHLPL-UHFFFAOYSA-N 1 2 182.173 2.334 50 0 in-vitro AEAALO Cc1[nH+]c2ccc(F)c(F)c2n1C 75972652 343579288 /nfs/dbraw/zinc/57/92/88/343579288.db2.gz BDSHFQPNCDFIKE-UHFFFAOYSA-N 1 2 182.173 2.160 50 0 in-vitro AEAALO Cc1[nH+]c2ccc(F)cc2n1C 76209703 343579534 /nfs/dbraw/zinc/57/95/34/343579534.db2.gz VVTHGFWPHULWBD-UHFFFAOYSA-N 1 2 164.183 2.021 50 0 AEAALO Cc1[nH+]cccc1NC(C)C 85711474 343646448 /nfs/dbraw/zinc/64/64/48/343646448.db2.gz DDXFGNLNWOCDTL-UHFFFAOYSA-N 1 2 150.225 2.210 50 0 AEAALO Cc1[nH+]cccc1NCC(C)C 85726753 343647040 /nfs/dbraw/zinc/64/70/40/343647040.db2.gz GLKUEEXJKHOZGO-UHFFFAOYSA-N 1 2 164.252 2.458 50 0 AEAALO Cc1cc(Cl)n2cc[nH+]c2c1 89202379 343672700 /nfs/dbraw/zinc/67/27/00/343672700.db2.gz NTWNHFNOCJBFAE-UHFFFAOYSA-N 1 2 166.611 2.296 50 0 AEAALO CC(C)c1[nH+]cnc2[nH]ccc12 89223809 343673911 /nfs/dbraw/zinc/67/39/11/343673911.db2.gz PRRZCLRTCFWQFI-UHFFFAOYSA-N 1 2 161.208 2.081 50 0 AEAALO Cc1[nH+]cccc1C1CC1 91365474 343677408 /nfs/dbraw/zinc/67/74/08/343677408.db2.gz LREIJCYCOLPRQF-UHFFFAOYSA-N 1 2 133.194 2.267 50 0 in-vitro AEAALO Cc1cc(C)c2cc(N)ccc2[nH+]1 95347594 343683207 /nfs/dbraw/zinc/68/32/07/343683207.db2.gz FIXPRKPDAIMNAY-UHFFFAOYSA-N 1 2 172.231 2.434 50 0 in-vitro AEAALO CCn1c[nH+]c2ccc(C)cc21 95924277 343690632 /nfs/dbraw/zinc/69/06/32/343690632.db2.gz NSQUUOVCOIMGSP-UHFFFAOYSA-N 1 2 160.220 2.365 50 0 in-vitro AEAALO CC1=[NH+]CCC[C@@]1(O)c1ccccc1 96027315 343692689 /nfs/dbraw/zinc/69/26/89/343692689.db2.gz FAVCMOSPUBBNBS-LBPRGKRZSA-N 1 2 189.258 2.129 50 0 AEAALO CC1=[NH+]CCC[C@]1(O)c1ccccc1 96027314 343692794 /nfs/dbraw/zinc/69/27/94/343692794.db2.gz FAVCMOSPUBBNBS-GFCCVEGCSA-N 1 2 189.258 2.129 50 0 AEAALO CNc1cc(C)c2[nH+]cccc2c1N 96029321 343692899 /nfs/dbraw/zinc/69/28/99/343692899.db2.gz FBNHAZUSEAQYBB-UHFFFAOYSA-N 1 2 187.246 2.167 50 0 AEAALO Cc1ccc(NCC2CC2)c[nH+]1 96033327 343693945 /nfs/dbraw/zinc/69/39/45/343693945.db2.gz ILMOCEXTVAMSQX-UHFFFAOYSA-N 1 2 162.236 2.212 50 0 in-vitro AEAALO Cc1c(F)ccc2[nH]c[nH+]c12 97442119 343701725 /nfs/dbraw/zinc/70/17/25/343701725.db2.gz MDNUIMHNVNGXMS-UHFFFAOYSA-N 1 2 150.156 2.010 50 0 in-vitro AEAALO Cc1c[nH+]cc(NCc2ccncc2)c1 125096182 343788940 /nfs/dbraw/zinc/78/89/40/343788940.db2.gz CKIRWILOFLBVIB-UHFFFAOYSA-N 1 2 199.257 2.397 50 0 in-vitro AEAALO CC1(C)CC[NH2+]c2ccc(N)cc21 137806595 343986710 /nfs/dbraw/zinc/98/67/10/343986710.db2.gz BOBVDWRMAWPZAH-UHFFFAOYSA-N 1 2 176.263 2.362 50 0 AEAALO Cc1cc[nH+]c2cccc(N)c12 148428102 344054072 /nfs/dbraw/zinc/05/40/72/344054072.db2.gz HNSWMEOYZKDHDA-UHFFFAOYSA-N 1 2 158.204 2.125 50 0 AEAALO COCn1cc[nH+]c1-c1ccccc1 196415770 344357334 /nfs/dbraw/zinc/35/73/34/344357334.db2.gz RLBPGOXMNMWIHS-UHFFFAOYSA-N 1 2 188.230 2.154 50 0 AEAALO c1c[nH+]c(-c2ccc3c(c2)CCO3)[nH]1 230489843 344636611 /nfs/dbraw/zinc/63/66/11/344636611.db2.gz HZOBXHRFBMSTPN-UHFFFAOYSA-N 1 2 186.214 2.012 50 0 AEAALO c1ccc2c(Cn3cc[nH+]c3)c[nH]c2c1 293947 351274118 /nfs/dbraw/zinc/27/41/18/351274118.db2.gz FRADTKAUXQUOIJ-UHFFFAOYSA-N 1 2 197.241 2.413 50 0 biogenic,in-vivo AEAALO c1ccc(-c2cn3c([nH+]2)CCC3)cc1 241083 351274625 /nfs/dbraw/zinc/27/46/25/351274625.db2.gz PPYLPCSLYXBQRM-UHFFFAOYSA-N 1 2 184.242 2.496 50 0 AEAALO c1ccc(-c2[nH]cc[nH+]2)cc1 333848 351275443 /nfs/dbraw/zinc/27/54/43/351275443.db2.gz ZCUJYXPAKHMBAZ-UHFFFAOYSA-N 1 2 144.177 2.077 50 0 in-vitro AEAALO c1ccc(-c2c[nH+]c3n2CCC3)cc1 390356 351277923 /nfs/dbraw/zinc/27/79/23/351277923.db2.gz VACIVTQGDQPIGP-UHFFFAOYSA-N 1 2 184.242 2.496 50 0 AEAALO CCOc1ccc2c(c1)[nH+]c(C)n2C 501050 351281164 /nfs/dbraw/zinc/28/11/64/351281164.db2.gz YDZOOJXJCJIWRF-UHFFFAOYSA-N 1 2 190.246 2.280 50 0 AEAALO c1ccc2[nH+]c(C3CC3)[nH]c2c1 800889 351282323 /nfs/dbraw/zinc/28/23/23/351282323.db2.gz ACQZKAMBZDAMRZ-UHFFFAOYSA-N 1 2 158.204 2.440 50 0 in-vitro AEAALO c1coc(C[NH2+]Cc2nccs2)c1 4298836 351328090 /nfs/dbraw/zinc/32/80/90/351328090.db2.gz PIELZOFLJMNCHV-UHFFFAOYSA-N 1 2 194.259 2.026 50 0 AEAALO CC(C)CNc1cccc[nH+]1 4682147 351332135 /nfs/dbraw/zinc/33/21/35/351332135.db2.gz AFJQLYUNOLYPON-UHFFFAOYSA-N 1 2 150.225 2.150 50 0 AEAALO c1ccc(-c2c[nH]c[nH+]2)cc1 4692811 351332382 /nfs/dbraw/zinc/33/23/82/351332382.db2.gz XHLKOHSAWQPOFO-UHFFFAOYSA-N 1 2 144.177 2.077 50 0 in-vivo AEAALO c1ccc(NCc2cccnc2)[nH+]c1 4716439 351332471 /nfs/dbraw/zinc/33/24/71/351332471.db2.gz FFFSSRCJMCCHQQ-UHFFFAOYSA-N 1 2 185.230 2.089 50 0 AEAALO c1ccc(N2CCCCCC2)[nH+]c1 5031635 351336375 /nfs/dbraw/zinc/33/63/75/351336375.db2.gz WMUXUPJEKFKIAV-UHFFFAOYSA-N 1 2 176.263 2.462 50 0 AEAALO c1ccc(CNc2cccc[nH+]2)nc1 5338746 351341407 /nfs/dbraw/zinc/34/14/07/351341407.db2.gz YPBOTAVQNGSFQS-UHFFFAOYSA-N 1 2 185.230 2.089 50 0 AEAALO c1ccc(NCc2ccncc2)[nH+]c1 5338757 351341982 /nfs/dbraw/zinc/34/19/82/351341982.db2.gz NOBVRTZYLOFNJX-UHFFFAOYSA-N 1 2 185.230 2.089 50 0 AEAALO c1ccc(NC2CCCC2)[nH+]c1 5605187 351346730 /nfs/dbraw/zinc/34/67/30/351346730.db2.gz IMXRKFFAQQGZAX-UHFFFAOYSA-N 1 2 162.236 2.436 50 0 in-vitro AEAALO CC[C@@H](C)C1=[NH+]CCS1 5922096 351348462 /nfs/dbraw/zinc/34/84/62/351348462.db2.gz SAWWKXMIPYUIBW-ZCFIWIBFSA-N 1 2 143.255 2.178 50 0 in-vitro AEAALO c1ccc2[nH+]c(N3CCCC3)[nH]c2c1 11535631 351359393 /nfs/dbraw/zinc/35/93/93/351359393.db2.gz RXWCRIKVVODMRG-UHFFFAOYSA-N 1 2 187.246 2.163 50 0 in-vitro AEAALO c1ccc2[nH+]c3c(cc2c1)CCN3 11847793 351360590 /nfs/dbraw/zinc/36/05/90/351360590.db2.gz VRUALMKALWZMER-UHFFFAOYSA-N 1 2 170.215 2.203 50 0 in-vitro AEAALO CN(c1ccccc1)c1ccc(N)c[nH+]1 11757344 351361113 /nfs/dbraw/zinc/36/11/13/351361113.db2.gz LFKITGZYAOJNQV-UHFFFAOYSA-N 1 2 199.257 2.432 50 0 AEAALO c1[nH]cc(Cc2ccsc2)[nH+]1 13862256 351372604 /nfs/dbraw/zinc/37/26/04/351372604.db2.gz MPRYSKNMRJZZIQ-UHFFFAOYSA-N 1 2 164.233 2.062 50 0 in-vitro AEAALO c1csc(Cc2c[nH]c[nH+]2)c1 13862243 351372745 /nfs/dbraw/zinc/37/27/45/351372745.db2.gz WJTRJFZWODRGDQ-UHFFFAOYSA-N 1 2 164.233 2.062 50 0 in-vitro AEAALO c1ccc(Cc2c[nH]c[nH+]2)cc1 14979038 351375610 /nfs/dbraw/zinc/37/56/10/351375610.db2.gz HREUGOAZLRNTEM-UHFFFAOYSA-N 1 2 158.204 2.001 50 0 in-vitro AEAALO c1ccc(Cc2c[nH+]c[nH]2)cc1 14979038 351375616 /nfs/dbraw/zinc/37/56/16/351375616.db2.gz HREUGOAZLRNTEM-UHFFFAOYSA-N 1 2 158.204 2.001 50 0 in-vitro AEAALO c1ccc2c(-n3cc[nH+]c3)nccc2c1 15085133 351377924 /nfs/dbraw/zinc/37/79/24/351377924.db2.gz IQGSJXRJUPCKGA-UHFFFAOYSA-N 1 2 195.225 2.421 50 0 AEAALO CCOc1ccc2c(c1)CCC[NH2+]2 19948227 351398992 /nfs/dbraw/zinc/39/89/92/351398992.db2.gz SHFUSNAAQSXZAH-UHFFFAOYSA-N 1 2 177.247 2.443 50 0 in-vitro AEAALO C[C@@H](c1ccccc1)[N@@H+]1CCC(=O)C1 21985306 351409871 /nfs/dbraw/zinc/40/98/71/351409871.db2.gz BZZUUBALEPRFAN-JTQLQIEISA-N 1 2 189.258 2.022 50 0 in-vitro AEAALO C[C@@H](c1ccccc1)[N@H+]1CCC(=O)C1 21985306 351409876 /nfs/dbraw/zinc/40/98/76/351409876.db2.gz BZZUUBALEPRFAN-JTQLQIEISA-N 1 2 189.258 2.022 50 0 in-vitro AEAALO C[C@@H](c1ccccc1)n1cc[nH+]c1 35143433 351447757 /nfs/dbraw/zinc/44/77/57/351447757.db2.gz ZXIUPWHIKAQKOG-JTQLQIEISA-N 1 2 172.231 2.492 50 0 AEAALO c1ccc(NCc2c[nH+]c[nH]2)cc1 35776095 351454355 /nfs/dbraw/zinc/45/43/55/351454355.db2.gz AUZUSOIPPYQZQA-UHFFFAOYSA-N 1 2 173.219 2.022 50 0 in-vitro AEAALO c1ccc(NCc2c[nH]c[nH+]2)cc1 35776095 351454358 /nfs/dbraw/zinc/45/43/58/351454358.db2.gz AUZUSOIPPYQZQA-UHFFFAOYSA-N 1 2 173.219 2.022 50 0 in-vitro AEAALO C[C@@H]1CCc2ccc[nH+]c2C1 39051696 351485943 /nfs/dbraw/zinc/48/59/43/351485943.db2.gz QXBSOZVQPKHCHD-MRVPVSSYSA-N 1 2 147.221 2.206 50 0 AEAALO CCSc1[nH+]cc2ccccn12 39253842 351498736 /nfs/dbraw/zinc/49/87/36/351498736.db2.gz FQSIWEZKUKTRHO-UHFFFAOYSA-N 1 2 178.260 2.446 50 0 in-vitro AEAALO c1cn(C2CCCCC2)c[nH+]1 40119077 351504924 /nfs/dbraw/zinc/50/49/24/351504924.db2.gz VGZINEPOBWTUEH-UHFFFAOYSA-N 1 2 150.225 2.388 50 0 AEAALO c1ccc2c(c1)C[C@H](n1cc[nH+]c1)CN2 41671608 351518356 /nfs/dbraw/zinc/51/83/56/351518356.db2.gz VWTHZNXJNMCGAI-NSHDSACASA-N 1 2 199.257 2.092 50 0 in-vitro AEAALO Cc1ccc(NCc2[nH]cc[nH+]2)cc1 49714596 351549036 /nfs/dbraw/zinc/54/90/36/351549036.db2.gz ATIYLYMBOVGMCX-UHFFFAOYSA-N 1 2 187.246 2.330 50 0 AEAALO CCO[NH2+]CC1CCCCC1 70267601 351602863 /nfs/dbraw/zinc/60/28/63/351602863.db2.gz OWSKYYMCKRWOEA-UHFFFAOYSA-N 1 2 157.257 2.108 50 0 AEAALO c1cc(OC[C@@H]2CCCCO2)cc[nH+]1 72312097 351618306 /nfs/dbraw/zinc/61/83/06/351618306.db2.gz BIJDPDKLXCHLOC-NSHDSACASA-N 1 2 193.246 2.030 50 0 in-vitro AEAALO c1cc(OC[C@H]2CCCCO2)cc[nH+]1 72312098 351618803 /nfs/dbraw/zinc/61/88/03/351618803.db2.gz BIJDPDKLXCHLOC-LLVKDONJSA-N 1 2 193.246 2.030 50 0 in-vitro AEAALO CCOc1ccc2[nH+]cn(CC)c2c1 74934306 351623370 /nfs/dbraw/zinc/62/33/70/351623370.db2.gz JPBWAIFVLOIJSZ-UHFFFAOYSA-N 1 2 190.246 2.455 50 0 in-vitro AEAALO C[C@@H]1CCc2cc(N)ccc2[NH2+]1 90397607 351665336 /nfs/dbraw/zinc/66/53/36/351665336.db2.gz COFHVMXNLAGVTB-SSDOTTSWSA-N 1 2 162.236 2.015 50 0 in-vitro AEAALO CC(C)=CCOc1cc[nH+]cc1 306541967 351943450 /nfs/dbraw/zinc/94/34/50/351943450.db2.gz UNIRBWAKMRMIDR-UHFFFAOYSA-N 1 2 163.220 2.427 50 0 AEAALO C[C@H]1[NH2+][C@@H](C)S[C@H](C)S1 245228117 409527596 /nfs/dbraw/zinc/52/75/96/409527596.db2.gz FBMVFHKKLDGLJA-FMCRUOTFSA-N 1 2 163.311 2.094 50 0 endogenous,in-man AEAALO Brc1[nH+]cn2ccccc12 75772378 518236517 /nfs/dbraw/zinc/23/65/17/518236517.db2.gz ZYZGPMFOTXMGRA-UHFFFAOYSA-N 1 2 197.035 2.097 50 0 in-vitro AEAALO COc1cc(NCC(C)C)cc[nH+]1 133161432 522738792 /nfs/dbraw/zinc/73/87/92/522738792.db2.gz AZNPRRURFJVMGZ-UHFFFAOYSA-N 1 2 180.251 2.158 50 0 AEAALO CC1=[NH+]CCc2sccc21 117377168 631172441 /nfs/dbraw/zinc/17/24/41/631172441.db2.gz HBVBACFEOQYFLI-UHFFFAOYSA-N 1 2 151.234 2.113 50 0 AEAALO O[C@H](c1[nH]cc[nH+]1)C1CCCCC1 83824388 526301726 /nfs/dbraw/zinc/30/17/26/526301726.db2.gz VOPMKFZJCMHEAD-VIFPVBQESA-N 1 2 180.251 2.023 50 0 AEAALO Nc1cc[nH+]c2c(Cl)cccc12 2524457 527535437 /nfs/dbraw/zinc/53/54/37/527535437.db2.gz OIXSIWQVJINCRY-UHFFFAOYSA-N 1 2 178.622 2.470 50 0 in-vitro AEAALO O[C@@H](c1[nH]cc[nH+]1)C1CCCCC1 83824386 527667717 /nfs/dbraw/zinc/66/77/17/527667717.db2.gz VOPMKFZJCMHEAD-SECBINFHSA-N 1 2 180.251 2.023 50 0 AEAALO