smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)n(C(N)=N[N+](=O)[O-])[n-]1 5306373 343000786 /nfs/dbraw/zinc/00/07/86/343000786.db2.gz MEQNJZGUDZKZPY-UHFFFAOYSA-N -1 0 185.143 -0.748 50 30 ABEARM CNC(=O)/C(C#N)=N/[O-] 15022813 343041347 /nfs/dbraw/zinc/04/13/47/343041347.db2.gz LNSWHHYDHVLALZ-XVNBXDOJSA-N -1 0 127.103 -0.914 50 30 ABEARM CC/C(=N\NC(N)=S)C(=O)[O-] 16010450 343043292 /nfs/dbraw/zinc/04/32/92/343043292.db2.gz QAUMLWNGJDDTGX-XVNBXDOJSA-N -1 0 175.213 -0.330 50 30 ABEARM C#CC(=O)[O-] 895391 166011436 /nfs/dbraw/zinc/01/14/36/166011436.db2.gz UORVCLMRJXCDCP-UHFFFAOYSA-N -1 0 70.047 -0.296 50 30 endogenous,in-man ABEARM C#CC(=O)Nc1cnn(CC(=O)[O-])c1 38029784 166011935 /nfs/dbraw/zinc/01/19/35/166011935.db2.gz UBYSFEQWEPLEFK-UHFFFAOYSA-N -1 0 193.162 -0.461 50 30 ABEARM C#CC(=O)NC(C)(C)C(=O)[O-] 17537935 166012251 /nfs/dbraw/zinc/01/22/51/166012251.db2.gz PFQRBDKJLINRKY-UHFFFAOYSA-N -1 0 155.153 -0.401 50 30 ABEARM C#CC1(OCC(=O)[O-])COC1 83428620 166014617 /nfs/dbraw/zinc/01/46/17/166014617.db2.gz MZKZHZKXFSFKQM-UHFFFAOYSA-N -1 0 156.137 -0.510 50 30 in-vitro ABEARM C#CCNC(=O)CC(=O)[O-] 50916091 166020821 /nfs/dbraw/zinc/02/08/21/166020821.db2.gz HSXLJRBCTYRAMJ-UHFFFAOYSA-N -1 0 141.126 -0.790 50 30 in-vitro ABEARM C#CCNC(=O)CCC(=O)[O-] 35720965 166020837 /nfs/dbraw/zinc/02/08/37/166020837.db2.gz CIBNICXUBAQSNE-UHFFFAOYSA-N -1 0 155.153 -0.399 50 30 ABEARM C#CCS(=O)(=O)[O-] 5112407 166028979 /nfs/dbraw/zinc/02/89/79/166028979.db2.gz UOCCVDMCNJYVIW-UHFFFAOYSA-N -1 0 120.129 -0.493 50 30 ABEARM C#CC[C@H](C(=O)[O-])N1C(=O)C=CC1=O 127550539 166031271 /nfs/dbraw/zinc/03/12/71/166031271.db2.gz RINSUTUWISGBJY-ZCFIWIBFSA-N -1 0 193.158 -0.612 50 30 ABEARM C#CC[C@@H](NC(C)=O)C(=O)[O-] 402662 166031679 /nfs/dbraw/zinc/03/16/79/166031679.db2.gz UKVVXALGBMOHKE-ZCFIWIBFSA-N -1 0 155.153 -0.401 50 30 biogenic ABEARM C#CC[C@@H](C(=O)[O-])N1C(=O)C=CC1=O 83341879 166032925 /nfs/dbraw/zinc/03/29/25/166032925.db2.gz RINSUTUWISGBJY-LURJTMIESA-N -1 0 193.158 -0.612 50 30 ABEARM C#CC[C@H](NC(C)=O)C(=O)[O-] 402661 166033892 /nfs/dbraw/zinc/03/38/92/166033892.db2.gz UKVVXALGBMOHKE-LURJTMIESA-N -1 0 155.153 -0.401 50 30 biogenic ABEARM C/C(=N\NC(N)=S)C(=O)[O-] 4579319 166052847 /nfs/dbraw/zinc/05/28/47/166052847.db2.gz KQAYLOOXVDSLRI-QHHAFSJGSA-N -1 0 161.186 -0.720 50 30 ABEARM C=C(C)C(=O)NCC(=O)[O-] 1459981 166115223 /nfs/dbraw/zinc/11/52/23/166115223.db2.gz BOURDYMMTZXVRY-UHFFFAOYSA-N -1 0 143.142 -0.237 50 30 ABEARM C=C(CC(=O)NC)C(=O)[O-] 43224378 166132938 /nfs/dbraw/zinc/13/29/38/166132938.db2.gz MITSXTOXMAHZRP-UHFFFAOYSA-N -1 0 143.142 -0.237 50 30 ABEARM C=C(CC(=O)[O-])C(=O)NC(N)=S 3672011 166133383 /nfs/dbraw/zinc/13/33/83/166133383.db2.gz HGNFNNLYDFZCEF-UHFFFAOYSA-N -1 0 188.208 -0.623 50 30 ABEARM C=CCc1c([O-])[nH]c(=O)[nH]c1=O 1696692 166165728 /nfs/dbraw/zinc/16/57/28/166165728.db2.gz JLXDSDWQIIJSHV-UHFFFAOYSA-N -1 0 168.152 -0.455 50 30 ABEARM C=CCN1C(=O)[N-]C(=O)C1=O 2647845 166177173 /nfs/dbraw/zinc/17/71/73/166177173.db2.gz SKHLVUPSTBNLMM-UHFFFAOYSA-N -1 0 154.125 -0.749 50 30 in-vitro ABEARM C=CCn1c([O-])cc(=O)[nH]c1=O 3148916 166177303 /nfs/dbraw/zinc/17/73/03/166177303.db2.gz FPCPHLUYAHCAKD-UHFFFAOYSA-N -1 0 168.152 -0.359 50 30 in-vitro ABEARM C=CCNC(=O)/C=C/C(=O)[O-] 1714296 166179438 /nfs/dbraw/zinc/17/94/38/166179438.db2.gz SZYZSIWKJQRNIE-ONEGZZNKSA-N -1 0 155.153 -0.071 50 30 ABEARM C=CCNC(=O)/C=C\C(=O)[O-] 100289085 166182780 /nfs/dbraw/zinc/18/27/80/166182780.db2.gz SZYZSIWKJQRNIE-ARJAWSKDSA-N -1 0 155.153 -0.071 50 30 ABEARM C=CC[N-]S(=O)(=O)c1nc[nH]n1 4547970 166190298 /nfs/dbraw/zinc/19/02/98/166190298.db2.gz ICZZYVBEUVFYMS-UHFFFAOYSA-N -1 0 188.212 -0.731 50 30 ABEARM C=CCOS(=O)(=O)[O-] 1641149 166195320 /nfs/dbraw/zinc/19/53/20/166195320.db2.gz HJPUISCAOKCLOE-UHFFFAOYSA-N -1 0 138.144 -0.008 50 30 ABEARM C=CCOC[C@@H](O)CS(=O)(=O)[O-] 2571904 166195742 /nfs/dbraw/zinc/19/57/42/166195742.db2.gz KOQQKLZTINXBAS-ZCFIWIBFSA-N -1 0 196.224 -0.562 50 30 ABEARM C=CCOC[C@H](O)CS(=O)(=O)[O-] 4975663 166196102 /nfs/dbraw/zinc/19/61/02/166196102.db2.gz KOQQKLZTINXBAS-LURJTMIESA-N -1 0 196.224 -0.562 50 30 ABEARM C=CCSc1n[nH]c(=O)[n-]c1=O 17020191 166198366 /nfs/dbraw/zinc/19/83/66/166198366.db2.gz GQRGHKDRHYUZMY-UHFFFAOYSA-N -1 0 185.208 -0.264 50 30 ABEARM C=CCS(=O)(=O)CC(=O)[O-] 58252113 166198468 /nfs/dbraw/zinc/19/84/68/166198468.db2.gz XCWWXQXXKPAAST-UHFFFAOYSA-N -1 0 164.182 -0.328 50 30 ABEARM C=CCn1cc(C#N)c(=O)[n-]c1=O 168335 166208152 /nfs/dbraw/zinc/20/81/52/166208152.db2.gz LPDJFWOEFJOJMB-UHFFFAOYSA-N -1 0 177.163 -0.406 50 30 ABEARM C=CCn1c([O-])cc(=O)[nH]c1=O 5382836 166208593 /nfs/dbraw/zinc/20/85/93/166208593.db2.gz HZVMGKIETBBFDH-UHFFFAOYSA-N -1 0 168.152 -0.572 50 30 ABEARM CC(=NO)C(=O)NCC(=O)[O-] 254304974 166230557 /nfs/dbraw/zinc/23/05/57/166230557.db2.gz XFGJGGZAHMFYOF-UHFFFAOYSA-N -1 0 160.129 -0.963 50 30 ABEARM CC(=O)C1=C([O-])CNC1=O 100114596 166237050 /nfs/dbraw/zinc/23/70/50/166237050.db2.gz PHWJWQHPYLBZPF-UHFFFAOYSA-N -1 0 141.126 -0.483 50 30 ABEARM CC(=O)N(O)CCC[P@@](=O)([O-])O 3923871 166255596 /nfs/dbraw/zinc/25/55/96/166255596.db2.gz PKMNDDZSIHLLLI-UHFFFAOYSA-N -1 0 197.127 -0.208 50 30 biogenic,in-vitro ABEARM CC(=O)N[C@@H](CS)C(=O)[O-] 3589203 166279436 /nfs/dbraw/zinc/27/94/36/166279436.db2.gz PWKSKIMOESPYIA-BYPYZUCNSA-N -1 0 163.198 -0.495 50 30 endogenous,fda ABEARM C=CCNC(=O)COCC(=O)[O-] 4784748 166181851 /nfs/dbraw/zinc/18/18/51/166181851.db2.gz HDNUNWUUZOSWOS-UHFFFAOYSA-N -1 0 173.168 -0.610 50 30 ABEARM CC(C)(C)OC([O-])=NS(N)(=O)=O 34414916 166367809 /nfs/dbraw/zinc/36/78/09/166367809.db2.gz WPCQASPMIALUEE-UHFFFAOYSA-N -1 0 196.228 -0.081 50 30 in-vitro ABEARM CC(C)(O)C#CC(=O)[O-] 2555557 166407474 /nfs/dbraw/zinc/40/74/74/166407474.db2.gz SSMODACYDJLXEK-UHFFFAOYSA-N -1 0 128.127 -0.155 50 30 in-vitro ABEARM CC(C)n1cc(C#N)c(=O)[n-]c1=O 161380 166649953 /nfs/dbraw/zinc/64/99/53/166649953.db2.gz OKKOFTSDDHQKNW-UHFFFAOYSA-N -1 0 179.179 -0.011 50 30 ABEARM CCNC(=S)N/N=C(\C)C(=O)[O-] 5183565 167254054 /nfs/dbraw/zinc/25/40/54/167254054.db2.gz IDAHRROWEOPXIR-XBXARRHUSA-N -1 0 189.240 -0.069 50 30 ABEARM CCOC(=O)/C(C#N)=N/[O-] 6783737 167316653 /nfs/dbraw/zinc/31/66/53/167316653.db2.gz LCFXLZAXGXOXAP-QPJJXVBHSA-N -1 0 142.114 -0.097 50 30 ABEARM CCOC(=O)/C(C#N)=N\[O-] 18204413 167317319 /nfs/dbraw/zinc/31/73/19/167317319.db2.gz LCFXLZAXGXOXAP-DAXSKMNVSA-N -1 0 142.114 -0.097 50 30 in-vitro ABEARM CCOC(=O)/C(=N\[O-])C(C)=O 12345800 167318717 /nfs/dbraw/zinc/31/87/17/167318717.db2.gz IACSYDRIOYGJNH-ALCCZGGFSA-N -1 0 159.141 -0.031 50 30 ABEARM CCOC(=O)/C(=N/[O-])C(C)=O 100020676 167318824 /nfs/dbraw/zinc/31/88/24/167318824.db2.gz IACSYDRIOYGJNH-FNORWQNLSA-N -1 0 159.141 -0.031 50 30 ABEARM CCOC(=O)C(=N[O-])C(=O)OCC 6385441 167321692 /nfs/dbraw/zinc/32/16/92/167321692.db2.gz QOPCUMZEDYLUDO-UHFFFAOYSA-N -1 0 189.167 -0.057 50 30 in-vitro ABEARM CCOC(=O)C(C#N)=N[O-] 242548090 167323784 /nfs/dbraw/zinc/32/37/84/167323784.db2.gz LCFXLZAXGXOXAP-UHFFFAOYSA-N -1 0 142.114 -0.097 50 30 ABEARM CCOC(=O)C(C=O)=C[O-] 39642481 167324937 /nfs/dbraw/zinc/32/49/37/167324937.db2.gz HMFLBGNCDZYITR-UHFFFAOYSA-N -1 0 144.126 -0.437 50 30 ABEARM CCOC(=O)c1c[n-]oc1=O 4787014 167352324 /nfs/dbraw/zinc/35/23/24/167352324.db2.gz XFJOSWQAWIEBRS-BYPYZUCNSA-N -1 0 157.125 -0.292 50 30 ABEARM CO/N=C/C(=O)[O-] 42750189 168075461 /nfs/dbraw/zinc/07/54/61/168075461.db2.gz MIHIJWOEDDPOLG-DUXPYHPUSA-N -1 0 103.077 -0.297 50 30 in-vitro ABEARM COC(=O)/C(C#N)=N/[O-] 12504657 168076970 /nfs/dbraw/zinc/07/69/70/168076970.db2.gz ZTUBRMAHOKWHCL-ZZXKWVIFSA-N -1 0 128.087 -0.487 50 30 ABEARM COC(=O)C(=N[O-])C(=O)OC 6379009 168079996 /nfs/dbraw/zinc/07/99/96/168079996.db2.gz GLFGXQYUPFIXJV-UHFFFAOYSA-N -1 0 161.113 -0.837 50 30 in-vitro ABEARM COC(=O)C(C=O)=C[O-] 39222704 168080804 /nfs/dbraw/zinc/08/08/04/168080804.db2.gz RTFMHSWZEMCDIM-UHFFFAOYSA-N -1 0 130.099 -0.827 50 30 in-vitro ABEARM COC(=O)c1c[n-]c(=O)c(C#N)c1N 4002935 168126009 /nfs/dbraw/zinc/12/60/09/168126009.db2.gz CMTKEUJDHNLTPE-UHFFFAOYSA-N -1 0 193.162 -0.385 50 30 ABEARM COCCn1cc(C#N)c(=O)[n-]c1=O 2571506 168177727 /nfs/dbraw/zinc/17/77/27/168177727.db2.gz PIUAIMWPULARFX-UHFFFAOYSA-N -1 0 195.178 -0.945 50 30 ABEARM CON=CC(=O)[O-] 252486604 168200143 /nfs/dbraw/zinc/20/01/43/168200143.db2.gz MIHIJWOEDDPOLG-UHFFFAOYSA-N -1 0 103.077 -0.297 50 30 ABEARM C[C@@H](C(=O)[O-])n1cnc(C#N)n1 60060378 168330432 /nfs/dbraw/zinc/33/04/32/168330432.db2.gz MOPPYLLVEPJQIC-BYPYZUCNSA-N -1 0 166.140 -0.205 50 30 in-vitro ABEARM C[C@H](C(=O)[O-])n1cnc(C#N)n1 60060380 168517502 /nfs/dbraw/zinc/51/75/02/168517502.db2.gz MOPPYLLVEPJQIC-SCSAIBSYSA-N -1 0 166.140 -0.205 50 30 in-vitro ABEARM C[C@H](S)C(=O)NCC(=O)[O-] 155905 168588041 /nfs/dbraw/zinc/58/80/41/168588041.db2.gz YTGJWQPHMWSCST-VKHMYHEASA-N -1 0 163.198 -0.495 50 30 fda ABEARM Cc1c(/C=N/[O-])no[n+]1[O-] 1394432 168705358 /nfs/dbraw/zinc/70/53/58/168705358.db2.gz GNKUUIUZMOAXHJ-GORDUTHDSA-N -1 0 143.102 -0.575 50 30 ABEARM Cc1nonc1/C(N)=N/[O-] 4342611 169005140 /nfs/dbraw/zinc/00/51/40/169005140.db2.gz OHCOZSHFZBUMTH-UHFFFAOYSA-N -1 0 142.118 -0.527 50 30 ABEARM Cn1[n-]cc(C#N)c1=N 100222389 169029351 /nfs/dbraw/zinc/02/93/51/169029351.db2.gz QELOBDPQZWYOPG-UHFFFAOYSA-N -1 0 122.131 -0.296 50 30 ABEARM Cn1c(=O)cc(C#N)[n-]c1=O 263615884 169034854 /nfs/dbraw/zinc/03/48/54/169034854.db2.gz FSHCQOVHVFHZPK-UHFFFAOYSA-N -1 0 151.125 -0.642 50 30 ABEARM Cn1ccc(C#CC(=O)[O-])n1 72339522 169044364 /nfs/dbraw/zinc/04/43/64/169044364.db2.gz NRMQEJDZSIUKIU-UHFFFAOYSA-N -1 0 150.137 -0.144 50 30 ABEARM Cn1ncc(C(=O)[O-])c1C#N 39066116 169062561 /nfs/dbraw/zinc/06/25/61/169062561.db2.gz APYZHOYUMGSTHY-UHFFFAOYSA-N -1 0 151.125 -0.010 50 30 in-vitro ABEARM Cn1ncc(C#N)c1C(=O)[O-] 75852167 169063795 /nfs/dbraw/zinc/06/37/95/169063795.db2.gz QIHCZSZBUVTYKN-UHFFFAOYSA-N -1 0 151.125 -0.010 50 30 ABEARM N#CCCn1[n-]c(=O)ccc1=O 2164660 169094549 /nfs/dbraw/zinc/09/45/49/169094549.db2.gz DFBSPCFOHXHVIB-UHFFFAOYSA-N -1 0 165.152 -0.137 50 30 ABEARM N#CCCSc1n[nH]c(=O)[n-]c1=O 71405375 169096003 /nfs/dbraw/zinc/09/60/03/169096003.db2.gz QADATCQIYSNPHC-UHFFFAOYSA-N -1 0 198.207 -0.124 50 30 ABEARM N#CC[C@H](N)C(=O)[O-] 901380 169099932 /nfs/dbraw/zinc/09/99/32/169099932.db2.gz BXRLWGXPSRYJDZ-VKHMYHEASA-N -1 0 114.104 -0.688 50 30 in-man,metabolite ABEARM N#CCSc1n[nH]c(=O)[n-]c1=O 19790345 169101149 /nfs/dbraw/zinc/10/11/49/169101149.db2.gz SFIALOKEFSYKOI-UHFFFAOYSA-N -1 0 184.180 -0.926 50 30 ABEARM N#C[C@]12C[C@@]1(C#N)C(=O)[N-]C2=O 12362912 169113390 /nfs/dbraw/zinc/11/33/90/169113390.db2.gz OBZYXZZEDIFHRY-KNVOCYPGSA-N -1 0 161.120 -0.934 50 30 ABEARM N#Cc1c2n(c(=O)[n-]c1=O)CCC2 3394372 169114878 /nfs/dbraw/zinc/11/48/78/169114878.db2.gz WPASZLKOOSXEQD-UHFFFAOYSA-N -1 0 177.163 -0.646 50 30 biogenic ABEARM N#Cc1c2n(c(=O)[n-]c1=O)CCCC2 3394374 169115608 /nfs/dbraw/zinc/11/56/08/169115608.db2.gz UDOHDJYYPOIKDP-UHFFFAOYSA-N -1 0 191.190 -0.255 50 30 biogenic ABEARM N#Cc1cc(C(=O)[O-])n[nH]1 72190618 169116045 /nfs/dbraw/zinc/11/60/45/169116045.db2.gz NTSMOUACTOCHOU-UHFFFAOYSA-N -1 0 137.098 -0.020 50 30 ABEARM N#Cc1ccc(=O)[n-]n1 82447371 169119928 /nfs/dbraw/zinc/11/99/28/169119928.db2.gz ZZONMTHZRYNTMT-UHFFFAOYSA-N -1 0 121.099 -0.358 50 30 ABEARM N#Cc1ccn[n-]c1=O 5615452 169127176 /nfs/dbraw/zinc/12/71/76/169127176.db2.gz CPZLKSSMZLLSBN-UHFFFAOYSA-N -1 0 121.099 -0.358 50 30 ABEARM N#Cc1c[nH]nc1C(=O)[O-] 1392195 169128115 /nfs/dbraw/zinc/12/81/15/169128115.db2.gz AAXCTCRAEHZVHJ-UHFFFAOYSA-N -1 0 137.098 -0.020 50 30 ABEARM N#Cc1c[nH]c(=O)[n-]c1=O 16356 169128391 /nfs/dbraw/zinc/12/83/91/169128391.db2.gz HAUXRJCZDHHADG-UHFFFAOYSA-N -1 0 137.098 -0.653 50 30 in-vitro ABEARM N#Cc1c[n-]c(=O)nc1N 492965 169129011 /nfs/dbraw/zinc/12/90/11/169129011.db2.gz KFDKBQHGALFUAJ-UHFFFAOYSA-N -1 0 136.114 -0.364 50 30 in-vitro ABEARM N#Cc1cn(C2CC2)c(=O)[n-]c1=O 161375 169129194 /nfs/dbraw/zinc/12/91/94/169129194.db2.gz JYEPSAYHKIJMKT-UHFFFAOYSA-N -1 0 177.163 -0.257 50 30 in-vitro ABEARM N#Cc1cnc(NC(N)=S)[n-]c1=O 253537474 169129491 /nfs/dbraw/zinc/12/94/91/169129491.db2.gz CRJXGNWNEUNTQH-UHFFFAOYSA-N -1 0 195.207 -0.291 50 30 ABEARM N#Cc1c[n-]n2c(=O)[nH]c(=S)nc12 98181672 169129944 /nfs/dbraw/zinc/12/99/44/169129944.db2.gz HCEIUSVSYUEJQC-UHFFFAOYSA-N -1 0 193.191 -0.010 50 30 ABEARM N#Cc1cnn(CC(=O)[O-])c1 96526491 169130657 /nfs/dbraw/zinc/13/06/57/169130657.db2.gz TYWNVQLIGQBNKO-UHFFFAOYSA-N -1 0 151.125 -0.161 50 30 in-vitro ABEARM N#Cc1c[n-]n2c(=O)ccnc12 100097243 169130851 /nfs/dbraw/zinc/13/08/51/169130851.db2.gz RNUSNWYDLDNGIM-UHFFFAOYSA-N -1 0 160.136 -0.106 50 30 ABEARM N#Cc1ncn(CC(=O)[O-])n1 60060375 169131658 /nfs/dbraw/zinc/13/16/58/169131658.db2.gz FFPPDHULQMPMJG-UHFFFAOYSA-N -1 0 152.113 -0.766 50 30 in-vitro ABEARM N#Cc1ncn(CC(=O)[O-])c1C#N 85863805 169131831 /nfs/dbraw/zinc/13/18/31/169131831.db2.gz PBZBSLKCNJBXJF-UHFFFAOYSA-N -1 0 176.135 -0.289 50 30 ABEARM N/C(CF)=N/O 4682900 169132400 /nfs/dbraw/zinc/13/24/00/169132400.db2.gz QFQPUPLOEYEFJV-UHFFFAOYSA-N -1 0 92.073 -0.298 50 30 ABEARM N/C(CC(=O)[O-])=N\O 6184825 169132695 /nfs/dbraw/zinc/13/26/95/169132695.db2.gz UDQWXDVKWGIDIR-UHFFFAOYSA-N -1 0 118.092 -0.793 50 30 ABEARM N/C(=N\O)c1ncccn1 15828506 169133330 /nfs/dbraw/zinc/13/33/30/169133330.db2.gz MTMYDZFBFHZRIJ-UHFFFAOYSA-N -1 0 138.130 -0.429 50 30 ABEARM N/C(=N\O)c1cnccn1 4270085 169133527 /nfs/dbraw/zinc/13/35/27/169133527.db2.gz QZHJCRJEMIFNNB-UHFFFAOYSA-N -1 0 138.130 -0.429 50 30 in-vitro ABEARM NN=C1/C(=N\O)CCc2nonc21 17248977 169134472 /nfs/dbraw/zinc/13/44/72/169134472.db2.gz DDOGFELTDZPGFS-KZQUJBGMSA-N -1 0 181.155 -0.491 50 30 ABEARM NC(=O)/C(=N\[O-])C1=NCCS1 100796205 169146628 /nfs/dbraw/zinc/14/66/28/169146628.db2.gz QMDBILTVJYJPKL-FPYGCLRLSA-N -1 0 173.197 -0.553 50 30 ABEARM NC(=O)/N=C1\CCCN1CC(=O)[O-] 4723363 169146994 /nfs/dbraw/zinc/14/69/94/169146994.db2.gz BIZCLBYCUPABAD-WEVVVXLNSA-N -1 0 185.183 -0.356 50 30 ABEARM NC(=O)N=C1CCCN1CC(=O)[O-] 254290868 169156339 /nfs/dbraw/zinc/15/63/39/169156339.db2.gz BIZCLBYCUPABAD-UHFFFAOYSA-N -1 0 185.183 -0.356 50 30 ABEARM [NH3+][C@@H](CC/C([O-])=N/O)C(=O)[O-] 2522574 169243095 /nfs/dbraw/zinc/24/30/95/169243095.db2.gz YVGZXTQJQNXIAU-VKHMYHEASA-N -1 0 162.145 -0.476 50 30 in-vivo ABEARM [NH3+][C@@H](C/C([O-])=N/O)C(=O)[O-] 2545150 169243782 /nfs/dbraw/zinc/24/37/82/169243782.db2.gz ZBYVTTSIVDYQSO-REOHCLBHSA-N -1 0 148.118 -0.866 50 30 endogenous,in-man ABEARM N=c1ccccn1CC(=O)[O-] 1782887 169297615 /nfs/dbraw/zinc/29/76/15/169297615.db2.gz YYIQIZYEPWPVKD-UHFFFAOYSA-O -1 0 153.161 -0.359 50 30 ABEARM Nc1[nH+]c(/C(=N/[O-])C(=O)[O-])cs1 6661600 169304430 /nfs/dbraw/zinc/30/44/30/169304430.db2.gz URGSBEYHHRKMJL-BAQGIRSFSA-N -1 0 187.180 -0.012 50 30 ABEARM Nc1nnc(/C=N/[O-])s1 39140494 169311081 /nfs/dbraw/zinc/31/10/81/169311081.db2.gz LJLKJYHRBBXHCF-ORCRQEGFSA-N -1 0 144.159 -0.072 50 30 ABEARM Nc1nonc1N=NCC(=O)[O-] 4486252 169311840 /nfs/dbraw/zinc/31/18/40/169311840.db2.gz UQPDXQJULJLKPB-LZCJLJQNSA-N -1 0 171.116 -0.866 50 30 ABEARM Nc1nonc1/C(=N/[O-])N1CCCC1 100177201 169311981 /nfs/dbraw/zinc/31/19/81/169311981.db2.gz XJYWZBLNSLHESR-CLFYSBASSA-N -1 0 197.198 -0.117 50 30 ABEARM N=c1sccn1CC(=O)[O-] 2900800 169312570 /nfs/dbraw/zinc/31/25/70/169312570.db2.gz UGZFQKKKGOPZMG-UHFFFAOYSA-O -1 0 159.190 -0.298 50 30 ABEARM O/N=C/C=N/O 18120428 169314183 /nfs/dbraw/zinc/31/41/83/169314183.db2.gz LJHFIVQEAFAURQ-ZPUQHVIOSA-N -1 0 88.066 -0.094 50 30 ABEARM [O-]/N=C1\C[C@@H](O)Cc2nonc21 100710064 169315357 /nfs/dbraw/zinc/31/53/57/169315357.db2.gz PABXNIVMTDYVDL-AMBGBCQPSA-N -1 0 169.140 -0.445 50 30 ABEARM O=C1NC(=N[O-])C(=NO)NC1=O 18173669 169315492 /nfs/dbraw/zinc/31/54/92/169315492.db2.gz SCKFROVNGJHVLS-UHFFFAOYSA-N -1 0 172.100 -0.512 50 30 ABEARM [O-]/N=C1\C[C@H](O)Cc2nonc21 100710062 169315647 /nfs/dbraw/zinc/31/56/47/169315647.db2.gz PABXNIVMTDYVDL-QHNUXDHSSA-N -1 0 169.140 -0.445 50 30 ABEARM O=C(NO)c1ccncc1[O-] 39140678 169331264 /nfs/dbraw/zinc/33/12/64/169331264.db2.gz REVYHWBRULDYDD-UHFFFAOYSA-N -1 0 154.125 -0.094 50 30 ABEARM O=C1/C(=N/[O-])CCc2c1no[n+]2[O-] 4458673 169365932 /nfs/dbraw/zinc/36/59/32/169365932.db2.gz MAQISRHOCSWQOP-XVNBXDOJSA-N -1 0 183.123 -0.733 50 30 ABEARM O=C1/C(=N\[O-])CCc2c1no[n+]2[O-] 100506837 169365997 /nfs/dbraw/zinc/36/59/97/169365997.db2.gz MAQISRHOCSWQOP-CLTKARDFSA-N -1 0 183.123 -0.733 50 30 ABEARM O=C1/C(=N/[O-])CCc2no[n+]([O-])c21 5184814 169366026 /nfs/dbraw/zinc/36/60/26/169366026.db2.gz BBQJGQCZQJNWCP-QPJJXVBHSA-N -1 0 183.123 -0.733 50 30 ABEARM O=C1CCC(=O)N1[O-] 1446435 169369878 /nfs/dbraw/zinc/36/98/78/169369878.db2.gz NQTADLQHYWFPDB-UHFFFAOYSA-N -1 0 115.088 -0.475 50 30 in-vitro ABEARM O=C1NC(=O)C(=N[O-])C(=O)N1 5783670 169384220 /nfs/dbraw/zinc/38/42/20/169384220.db2.gz JMUJZTASUDOAGC-UHFFFAOYSA-N -1 0 157.085 -0.977 50 30 in-vitro ABEARM O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1[O-] 17969824 169392451 /nfs/dbraw/zinc/39/24/51/169392451.db2.gz PPVGNPSAUJFBJY-GUCUJZIJSA-N -1 0 181.147 -0.686 50 30 ABEARM O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1[O-] 18279835 169392750 /nfs/dbraw/zinc/39/27/50/169392750.db2.gz PPVGNPSAUJFBJY-JGWLITMVSA-N -1 0 181.147 -0.686 50 30 ABEARM O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1[O-] 17858938 169392926 /nfs/dbraw/zinc/39/29/26/169392926.db2.gz PPVGNPSAUJFBJY-FBXFSONDSA-N -1 0 181.147 -0.686 50 30 ABEARM O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1[O-] 18170111 169393836 /nfs/dbraw/zinc/39/38/36/169393836.db2.gz PPVGNPSAUJFBJY-FSIIMWSLSA-N -1 0 181.147 -0.686 50 30 ABEARM O=CC(=C[O-])[N+](=O)[O-] 100051424 169395584 /nfs/dbraw/zinc/39/55/84/169395584.db2.gz WQDQLOXQQUFECI-UHFFFAOYSA-N -1 0 117.060 -0.971 50 30 ABEARM O=CC(C=O)=C[O-] 32219242 169396214 /nfs/dbraw/zinc/39/62/14/169396214.db2.gz WRWNFZAKUHZONV-UHFFFAOYSA-N -1 0 100.073 -0.801 50 30 in-vitro ABEARM N#Cc1n[nH]nc1[N-]c1nonc1N 1304663 170997092 /nfs/dbraw/zinc/99/70/92/170997092.db2.gz GIERKPPQUHIPBL-UHFFFAOYSA-N -1 0 192.142 -0.615 50 30 ABEARM C#CCNC(=O)/C=C/C(=O)[O-] 2156659 171004848 /nfs/dbraw/zinc/00/48/48/171004848.db2.gz HALRXTZFQAPCDC-ONEGZZNKSA-N -1 0 153.137 -0.623 50 30 in-vitro ABEARM C=C(CO)C(=O)[O-] 3642177 171009683 /nfs/dbraw/zinc/00/96/83/171009683.db2.gz AAMTXHVZOHPPQR-UHFFFAOYSA-N -1 0 102.089 -0.381 50 30 in-vitro ABEARM O=C([O-])C(=O)CS 3869277 171010296 /nfs/dbraw/zinc/01/02/96/171010296.db2.gz OJOLFAIGOXZBCI-UHFFFAOYSA-N -1 0 120.129 -0.430 50 30 endogenous,in-man ABEARM [O-]/N=C/c1n(O)cc[n+]1[O-] 4529879 171013083 /nfs/dbraw/zinc/01/30/83/171013083.db2.gz GIYNRPHNOZABMN-HWKANZROSA-N -1 0 143.102 -0.833 50 30 ABEARM N#C[C@@H](N=O)C(N)=O 4797451 171013523 /nfs/dbraw/zinc/01/35/23/171013523.db2.gz DXISQUITOXALCU-UWTATZPHSA-N -1 0 113.076 -0.870 50 30 ABEARM N#CCCN1C(=O)CC[C@H]1C(=O)[O-] 4683023 171013727 /nfs/dbraw/zinc/01/37/27/171013727.db2.gz MISMXAVSVZNOFP-LURJTMIESA-N -1 0 182.179 -0.024 50 30 ABEARM N#C[C@H](N=O)C(N)=O 4797446 171013813 /nfs/dbraw/zinc/01/38/13/171013813.db2.gz DXISQUITOXALCU-REOHCLBHSA-N -1 0 113.076 -0.870 50 30 ABEARM N#C/C(=N\[O-])C(=N)NO 4557733 171014208 /nfs/dbraw/zinc/01/42/08/171014208.db2.gz USSJTOBUSKIOLC-QHHAFSJGSA-N -1 0 128.091 -0.704 50 30 ABEARM N#CCCN1C(=O)CC[C@@H]1C(=O)[O-] 5133394 171015535 /nfs/dbraw/zinc/01/55/35/171015535.db2.gz MISMXAVSVZNOFP-ZCFIWIBFSA-N -1 0 182.179 -0.024 50 30 ABEARM O=C([O-])C[N+](=O)[O-] 5178426 171015818 /nfs/dbraw/zinc/01/58/18/171015818.db2.gz RGHXWDVNBYKJQH-UHFFFAOYSA-N -1 0 105.049 -0.652 50 30 ABEARM [O-]/N=C1\CCCc2c1no[n+]2[O-] 5185460 171016463 /nfs/dbraw/zinc/01/64/63/171016463.db2.gz HZUJWAGRRAUZIG-QPJJXVBHSA-N -1 0 169.140 -0.177 50 30 ABEARM N#CC(/C=N/O)=N\[O-] 5287048 171016725 /nfs/dbraw/zinc/01/67/25/171016725.db2.gz FLZRVJREDCWTRN-BUSIMMOISA-N -1 0 113.076 -0.200 50 30 ABEARM N/C(=N/[O-])c1nonc1Cl 5749057 171018420 /nfs/dbraw/zinc/01/84/20/171018420.db2.gz LJDGNVOBLBDYQX-UHFFFAOYSA-N -1 0 162.536 -0.183 50 30 ABEARM CC1(C)OC(=O)C(=C[O-])C(=O)O1 38292656 171021403 /nfs/dbraw/zinc/02/14/03/171021403.db2.gz ZWKXHDRBTGHHLS-UHFFFAOYSA-N -1 0 172.136 -0.362 50 30 ABEARM NC(=O)c1ccc(/C=N/O)nc1 13126609 171026659 /nfs/dbraw/zinc/02/66/59/171026659.db2.gz WMVXYZZKGDOMOK-ONNFQVAWSA-N -1 0 165.152 -0.011 50 30 ABEARM N#Cc1c(O)cc[n-]c1=O 17163898 171031451 /nfs/dbraw/zinc/03/14/51/171031451.db2.gz FQLSOJBBTVEIHX-UHFFFAOYSA-N -1 0 136.110 -0.048 50 30 in-vitro ABEARM CC(=O)C(=N[O-])C(C)=O 17744655 171032271 /nfs/dbraw/zinc/03/22/71/171032271.db2.gz VHMFUIWQKYCNMG-UHFFFAOYSA-N -1 0 129.115 -0.005 50 30 in-vitro ABEARM O=C([O-])C[n+]1cccc([O-])c1 33961433 171052222 /nfs/dbraw/zinc/05/22/22/171052222.db2.gz NFZXRSGTNAKQIT-UHFFFAOYSA-O -1 0 154.145 -0.236 50 30 ABEARM N#Cc1ncc(=O)[n-]c1C(N)=O 94968029 171135404 /nfs/dbraw/zinc/13/54/04/171135404.db2.gz NVGOUZXAYABOLD-UHFFFAOYSA-N -1 0 164.124 -0.847 50 30 ABEARM N#C/C(=N\[O-])C(N)=S 97100465 171142823 /nfs/dbraw/zinc/14/28/23/171142823.db2.gz FBVPWNIBLBCCBC-QHHAFSJGSA-N -1 0 129.144 -0.374 50 30 ABEARM N#C/C(=N\[O-])C(=O)N1CCCC1 49597440 171154292 /nfs/dbraw/zinc/15/42/92/171154292.db2.gz KIAPCJYRDMTWQX-RMKNXTFCSA-N -1 0 167.168 -0.037 50 30 ABEARM C#C[C@@H](O)C(=O)[O-] 2567303 171154366 /nfs/dbraw/zinc/15/43/66/171154366.db2.gz LWNHDEQKHFRYMD-GSVOUGTGSA-N -1 0 100.073 -0.935 50 30 in-vitro ABEARM N#C/C(=N\[O-])c1ncon1 1273173 171160819 /nfs/dbraw/zinc/16/08/19/171160819.db2.gz GUQPCELUXYNPLH-XVNBXDOJSA-N -1 0 138.086 -0.229 50 30 ABEARM C#CCNC(=O)/C=C\C(=O)[O-] 100004408 171173156 /nfs/dbraw/zinc/17/31/56/171173156.db2.gz HALRXTZFQAPCDC-ARJAWSKDSA-N -1 0 153.137 -0.623 50 30 ABEARM COCC#CC(=O)[O-] 38281922 171173928 /nfs/dbraw/zinc/17/39/28/171173928.db2.gz ATFQGKWMZOYASB-UHFFFAOYSA-N -1 0 114.100 -0.279 50 30 in-vitro ABEARM C=C(CN1CCOCC1)C(=O)[O-] 38760485 171175123 /nfs/dbraw/zinc/17/51/23/171175123.db2.gz IGZSSKAOSOCVPH-UHFFFAOYSA-N -1 0 171.196 -0.041 50 30 in-vitro ABEARM C=CCOC(=O)[N-]S(N)(=O)=O 95938161 171198429 /nfs/dbraw/zinc/19/84/29/171198429.db2.gz HDDCJHUNDSQFFE-UHFFFAOYSA-N -1 0 180.185 -0.898 50 30 in-vitro ABEARM C=CCOC(=O)NCC(=O)[O-] 67176172 171200304 /nfs/dbraw/zinc/20/03/04/171200304.db2.gz ZNUQQBSUOAMEBA-UHFFFAOYSA-N -1 0 159.141 -0.017 50 30 ABEARM C=C(C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] 4557037 171205161 /nfs/dbraw/zinc/20/51/61/171205161.db2.gz RCCMXKJGURLWPB-SCSAIBSYSA-N -1 0 159.141 -0.571 50 30 endogenous,in-man ABEARM C=C(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] 895334 171206911 /nfs/dbraw/zinc/20/69/11/171206911.db2.gz RCCMXKJGURLWPB-BYPYZUCNSA-N -1 0 159.141 -0.571 50 30 endogenous,in-man ABEARM C#CCOCC(=O)[O-] 34199943 171212440 /nfs/dbraw/zinc/21/24/40/171212440.db2.gz DZQBMVUCILXGLV-UHFFFAOYSA-N -1 0 114.100 -0.279 50 30 ABEARM O=C([O-])CCC(=O)NO 4773048 171214903 /nfs/dbraw/zinc/21/49/03/171214903.db2.gz AGEUQNZXCIVHPB-UHFFFAOYSA-N -1 0 133.103 -0.643 50 30 ABEARM N#CCC(=O)[O-] 1687016 171214910 /nfs/dbraw/zinc/21/49/10/171214910.db2.gz MLIREBYILWEBDM-UHFFFAOYSA-N -1 0 85.062 -0.015 50 30 in-vitro ABEARM N#Cc1[nH]cnc1C(=O)[O-] 36436748 171226660 /nfs/dbraw/zinc/22/66/60/171226660.db2.gz QGERPIOAEFLQSN-UHFFFAOYSA-N -1 0 137.098 -0.020 50 30 ABEARM O=c1[n-]c(CS)n[nH]1 12558729 351366263 /nfs/dbraw/zinc/36/62/63/351366263.db2.gz VVVKMBYFOGNRRU-UHFFFAOYSA-N -1 0 131.160 -0.472 50 30 ABEARM C[N+](C)(CC(=O)[O-])CC(=O)[O-] 34745144 325599707 /nfs/dbraw/zinc/59/97/07/325599707.db2.gz YSPQNVWQXQGVIJ-UHFFFAOYSA-O -1 0 162.165 -0.768 50 30 ABEARM Cc1cc(=O)n(CCO)c([O-])c1C#N 390902 342936307 /nfs/dbraw/zinc/93/63/07/342936307.db2.gz YPVUBDAGJFYZIR-UHFFFAOYSA-N -1 0 194.190 -0.274 50 30 ABEARM CN1C(=O)C(/C=N/[O-])C(=O)N(C)C1=O 1402382 342945050 /nfs/dbraw/zinc/94/50/50/342945050.db2.gz UCIBYFRLVHWZCO-FPYGCLRLSA-N -1 0 199.166 -0.887 50 30 ABEARM Cc1[nH]c(=O)[n-]c(=O)c1C#N 1604967 342951655 /nfs/dbraw/zinc/95/16/55/342951655.db2.gz XUBWKPSLBXEADF-UHFFFAOYSA-N -1 0 151.125 -0.344 50 30 in-vitro ABEARM O=C([O-])C#CCO 1615932 342952164 /nfs/dbraw/zinc/95/21/64/342952164.db2.gz QVYMWMSAXULCMW-UHFFFAOYSA-N -1 0 100.073 -0.933 50 30 in-vitro ABEARM C[C@H]1O[C@H]1[P@@](=O)([O-])O 1722376 342962404 /nfs/dbraw/zinc/96/24/04/342962404.db2.gz YMDXZJFXQJVXBF-GBXIJSLDSA-N -1 0 138.059 -0.091 50 30 biogenic,in-man ABEARM C[C@H]1O[C@@H]1[P@@](=O)([O-])O 1722374 342962537 /nfs/dbraw/zinc/96/25/37/342962537.db2.gz YMDXZJFXQJVXBF-PWNYCUMCSA-N -1 0 138.059 -0.091 50 30 in-man ABEARM Cc1nc(/C(N)=N/[O-])no1 4141955 342988154 /nfs/dbraw/zinc/98/81/54/342988154.db2.gz QGZYQAUPWRSUGV-UHFFFAOYSA-N -1 0 142.118 -0.527 50 30 ABEARM CNC(=S)N/N=C(\C)C(=O)[O-] 4726656 342994363 /nfs/dbraw/zinc/99/43/63/342994363.db2.gz CWAVTTZFFUNOFI-XVNBXDOJSA-N -1 0 175.213 -0.459 50 30 ABEARM CCc1nc(/C(N)=N\[O-])no1 5019001 342998066 /nfs/dbraw/zinc/99/80/66/342998066.db2.gz VLGPAIFKLCTJBX-UHFFFAOYSA-N -1 0 156.145 -0.274 50 30 ABEARM Cc1nc(O)c(/C=N/[O-])c(=O)[nH]1 5009414 342998092 /nfs/dbraw/zinc/99/80/92/342998092.db2.gz OKEOMRQFEOYORJ-FARCUNLSSA-N -1 0 169.140 -0.408 50 30 ABEARM CCC(=O)N[C@@H](CS)C(=O)[O-] 5138361 342998977 /nfs/dbraw/zinc/99/89/77/342998977.db2.gz KBBJNRLWAGIQLW-BYPYZUCNSA-N -1 0 177.225 -0.104 50 30 in-vitro ABEARM CC(C)N(O)C(=O)C(=O)[O-] 5298708 343000680 /nfs/dbraw/zinc/00/06/80/343000680.db2.gz QVIOSGUKMDGWNN-UHFFFAOYSA-N -1 0 147.130 -0.303 50 30 in-vivo,metabolite ABEARM Cc1cc(C(N)=O)c(C#N)c(=O)[n-]1 8628006 343018913 /nfs/dbraw/zinc/01/89/13/343018913.db2.gz IFFGCBWRVDWTNU-UHFFFAOYSA-N -1 0 177.163 -0.346 50 30 in-vitro ABEARM CCn1cc(C#N)c(=O)[n-]c1=O 9596211 343021466 /nfs/dbraw/zinc/02/14/66/343021466.db2.gz NXKKERVRGXKVFU-UHFFFAOYSA-N -1 0 165.152 -0.572 50 30 in-vitro ABEARM CNC(=S)[N-]C#N 12243856 343028090 /nfs/dbraw/zinc/02/80/90/343028090.db2.gz QIIQPLHVXQXRGY-UHFFFAOYSA-N -1 0 115.161 -0.027 50 30 ABEARM CN/C(=N\[O-])c1nonc1N 13477019 343035271 /nfs/dbraw/zinc/03/52/71/343035271.db2.gz IMMPEVNMLQWRBF-UHFFFAOYSA-N -1 0 157.133 -0.993 50 30 ABEARM Cc1cc(C#N)[n-]c(=O)n1 15423467 343041881 /nfs/dbraw/zinc/04/18/81/343041881.db2.gz OTKHLNMEHLPOAL-UHFFFAOYSA-N -1 0 135.126 -0.050 50 30 ABEARM CS(=O)(=O)OC1(CC(=O)[O-])CC1 36456199 343145901 /nfs/dbraw/zinc/14/59/01/343145901.db2.gz JBTKTZMLGKJGPH-UHFFFAOYSA-N -1 0 194.208 -0.030 50 30 ABEARM Cc1cc([O-])n(N)c(=O)c1C#N 39643041 343213752 /nfs/dbraw/zinc/21/37/52/343213752.db2.gz OUAXESVQISPVRL-UHFFFAOYSA-N -1 0 165.152 -0.552 50 30 ABEARM C=C(C[P@@](=O)([O-])O)C(=O)OC 64549505 343407652 /nfs/dbraw/zinc/40/76/52/343407652.db2.gz OCAMAQVVROGPGJ-UHFFFAOYSA-N -1 0 180.096 -0.107 50 30 in-vitro ABEARM N#Cc1cnn(CC(=O)[O-])c1N 70824740 343533891 /nfs/dbraw/zinc/53/38/91/343533891.db2.gz NTZWEJVVSHMYJV-UHFFFAOYSA-N -1 0 166.140 -0.578 50 30 ABEARM Cc1cc([O-])n(CCO)c(=O)c1C#N 100100145 343711248 /nfs/dbraw/zinc/71/12/48/343711248.db2.gz UXZFDLQNZDPYDE-UHFFFAOYSA-N -1 0 194.190 -0.274 50 30 ABEARM Cc1n[n-]c2c(C#N)c(N)nn2c1=O 100184218 343712351 /nfs/dbraw/zinc/71/23/51/343712351.db2.gz RIVIGRHZIQFABI-UHFFFAOYSA-N -1 0 190.166 -0.820 50 30 ABEARM Cc1nc2[n-]cnn2c(=O)c1C#N 100480276 343717538 /nfs/dbraw/zinc/71/75/38/343717538.db2.gz YJSQJTOIXRQEJZ-UHFFFAOYSA-N -1 0 175.151 -0.402 50 30 ABEARM CC(=O)C(=C[O-])C(C)=O 106522616 343738222 /nfs/dbraw/zinc/73/82/22/343738222.db2.gz GJSXKXYAFKZUQY-UHFFFAOYSA-N -1 0 128.127 -0.021 50 30 ABEARM C#CC1(O)CC(C(=O)[O-])C1 133585130 343922727 /nfs/dbraw/zinc/92/27/27/343922727.db2.gz AZDZXJAQPZWEFR-UHFFFAOYSA-N -1 0 140.138 -0.155 50 30 ABEARM CC(C)(S)[C@H](NC=O)C(=O)[O-] 393705 351277889 /nfs/dbraw/zinc/27/78/89/351277889.db2.gz ANCLDHSEMKEXLS-SCSAIBSYSA-N -1 0 177.225 -0.106 50 30 in-vitro ABEARM C[C@@H]1O[C@@H]1[P@@](=O)([O-])O 1530427 351286326 /nfs/dbraw/zinc/28/63/26/351286326.db2.gz YMDXZJFXQJVXBF-STHAYSLISA-N -1 0 138.059 -0.091 50 30 fda,metabolite ABEARM C[C@@H]1O[C@H]1[P@@](=O)([O-])O 1722375 351297696 /nfs/dbraw/zinc/29/76/96/351297696.db2.gz YMDXZJFXQJVXBF-HRFVKAFMSA-N -1 0 138.059 -0.091 50 30 in-man,metabolite ABEARM O=S(=O)([O-])CCS 3831040 351320800 /nfs/dbraw/zinc/32/08/00/351320800.db2.gz ZNEWHQLOPFWXOF-UHFFFAOYSA-N -1 0 142.201 -0.196 50 30 endogenous,fda ABEARM C[C@@H](S)C(=O)NCC(=O)[O-] 3831551 351321091 /nfs/dbraw/zinc/32/10/91/351321091.db2.gz YTGJWQPHMWSCST-GSVOUGTGSA-N -1 0 163.198 -0.495 50 30 fda ABEARM CC(C)(S)[C@@H](NC=O)C(=O)[O-] 4558437 351330891 /nfs/dbraw/zinc/33/08/91/351330891.db2.gz ANCLDHSEMKEXLS-BYPYZUCNSA-N -1 0 177.225 -0.106 50 30 in-vitro ABEARM C#C[C@H](O)C(=O)[O-] 5112422 351337948 /nfs/dbraw/zinc/33/79/48/351337948.db2.gz LWNHDEQKHFRYMD-VKHMYHEASA-N -1 0 100.073 -0.935 50 30 in-vitro ABEARM NC(=O)C(=N[O-])C1=NCCS1 254478195 351847031 /nfs/dbraw/zinc/84/70/31/351847031.db2.gz QMDBILTVJYJPKL-UHFFFAOYSA-N -1 0 173.197 -0.553 50 30 ABEARM CN(C)/C(=N\[O-])c1nonc1N 3043877 371617263 /nfs/dbraw/zinc/61/72/63/371617263.db2.gz CEOCAUMQZJIHCH-ALCCZGGFSA-N -1 0 171.160 -0.651 50 30 ABEARM CCOC(=O)Cn1[n-]cc(C#N)c1=N 100819857 409445836 /nfs/dbraw/zinc/44/58/36/409445836.db2.gz BVNOSVQPRONPFD-UHFFFAOYSA-N -1 0 194.194 -0.270 50 30 ABEARM CCOC(=O)c1c[n-]oc1=O 98095369 521281278 /nfs/dbraw/zinc/28/12/78/521281278.db2.gz XFJOSWQAWIEBRS-SCSAIBSYSA-N -1 0 157.125 -0.292 50 30 ABEARM [O-]/N=C/c1cn(O)c[n+]1[O-] 2379268 630863330 /nfs/dbraw/zinc/86/33/30/630863330.db2.gz DOQOUJHVJXCOOT-ORCRQEGFSA-N -1 0 143.102 -0.833 50 30 ABEARM O=NOS(=O)(=O)[O-] 245190594 631159614 /nfs/dbraw/zinc/15/96/14/631159614.db2.gz VQTGUFBGYOIUFS-UHFFFAOYSA-N -1 0 127.077 -0.513 50 30 endogenous,in-man ABEARM CC(=NC(N)=O)C(=O)[O-] 826823263 1224358475 /nfs/dbraw/zinc/35/84/75/1224358475.db2.gz RJPHKIMOAYXKJN-UHFFFAOYSA-N -1 0 130.103 -0.389 50 30 ABEARM O=S1(=O)C=CC([O-])=C1 36455589 537803877 /nfs/dbraw/zinc/80/38/77/537803877.db2.gz CHGIHNHFMQGPDX-UHFFFAOYSA-N -1 0 132.140 -0.502 50 30 ABEARM C#CC(=O)Nc1ncc(C(=O)[O-])o1 725256586 537922056 /nfs/dbraw/zinc/92/20/56/537922056.db2.gz WLIOLBXDDSPACC-UHFFFAOYSA-N -1 0 180.119 -0.056 50 30 ABEARM C=CC[NH2+][C@@H](CC(=O)[O-])C(=O)[O-] 95857500 537944779 /nfs/dbraw/zinc/94/47/79/537944779.db2.gz UQALFTSHXGPUDP-YFKPBYRVSA-N -1 0 173.168 -0.310 50 30 ABEARM O=C([O-])[C@@H]1CC(=O)N(O)C1 104705291 572088654 /nfs/dbraw/zinc/08/86/54/572088654.db2.gz GQLQFYRRHGNPLR-GSVOUGTGSA-N -1 0 145.114 -0.691 50 30 ABEARM N#Cc1c([O-])nc[nH]c1=O 306872201 573256902 /nfs/dbraw/zinc/25/69/02/573256902.db2.gz ZTTZQYHGZCMWPG-UHFFFAOYSA-N -1 0 137.098 -0.241 50 30 ABEARM N#CCc1nn[n-]n1 12362029 1424072462 /nfs/dbraw/zinc/07/24/62/1424072462.db2.gz XONQDQHBPSHLPD-UHFFFAOYSA-N -1 0 109.092 -0.734 50 30 ABEARM O=C([O-])C#CCCO 38233794 1169081540 /nfs/dbraw/zinc/08/15/40/1169081540.db2.gz QEZWEEYWBFNZNO-UHFFFAOYSA-N -1 0 114.100 -0.543 50 30 ABEARM CC(=O)O[N-]C(=S)NOC(C)=O 1534067564 1170642622 /nfs/dbraw/zinc/64/26/22/1170642622.db2.gz OIRITLQPIWZORZ-UHFFFAOYSA-N -1 0 192.196 -0.593 50 30 ABEARM N#Cc1nonc1/C(N)=N/[O-] 4342682 571824190 /nfs/dbraw/zinc/82/41/90/571824190.db2.gz ROYIUWCYZCOCMH-UHFFFAOYSA-N -1 0 153.101 -0.964 50 30 ABEARM O=C([O-])[C@H]1CC(=O)N(O)C1 104705288 572087345 /nfs/dbraw/zinc/08/73/45/572087345.db2.gz GQLQFYRRHGNPLR-VKHMYHEASA-N -1 0 145.114 -0.691 50 30 ABEARM CSC(=N)NN=CC(=O)[O-] 238399659 572102189 /nfs/dbraw/zinc/10/21/89/572102189.db2.gz XMSMPRFSHZZVFV-QHHAFSJGSA-N -1 0 161.186 -0.266 50 30 ABEARM Cc1c(C#N)c(=O)[n-]c(=O)n1C 238517532 573791017 /nfs/dbraw/zinc/79/10/17/573791017.db2.gz KKMBCMVGVAEMEF-UHFFFAOYSA-N -1 0 165.152 -0.746 50 30 ABEARM CC(=O)N[C@H](CS)C(=O)[O-] 388237 574410999 /nfs/dbraw/zinc/41/09/99/574410999.db2.gz PWKSKIMOESPYIA-SCSAIBSYSA-N -1 0 163.198 -0.495 50 30 endogenous,in-man ABEARM NC(=O)N[C@@H](CS)C(=O)[O-] 5131763 574412443 /nfs/dbraw/zinc/41/24/43/574412443.db2.gz APFSAMXTZRYBKF-REOHCLBHSA-N -1 0 164.186 -0.962 50 30 endogenous,in-vitro ABEARM C=CC[NH2+][C@H](CC(=O)[O-])C(=O)[O-] 113257450 486923877 /nfs/dbraw/zinc/92/38/77/486923877.db2.gz UQALFTSHXGPUDP-RXMQYKEDSA-N -1 0 173.168 -0.310 50 30 ABEARM