smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1CCN(C#N)CC1 757120657 582457304 /nfs/dbraw/zinc/45/73/04/582457304.db2.gz DTGXTLWPTMVHPX-UHFFFAOYSA-N 0 0 169.228 -0.269 50 0 ABAARN C=CC(=O)N1CC2CC1(C(N)=O)C2 888098403 582507289 /nfs/dbraw/zinc/50/72/89/582507289.db2.gz KJNMYVFIEIMDOU-UHFFFAOYSA-N 0 0 180.207 -0.351 50 0 ABAARN COc1ccc(S(N)(=O)=O)nn1 306910594 582520370 /nfs/dbraw/zinc/52/03/70/582520370.db2.gz IZWNXLUHSGWWFQ-UHFFFAOYSA-N 0 0 189.196 -0.867 50 0 ABAARN CN(CC[NH3+])CCCC(=O)[O-] 82505246 582536478 /nfs/dbraw/zinc/53/64/78/582536478.db2.gz JQFHBTAOZWRSLA-UHFFFAOYSA-N 0 0 160.217 -0.258 50 0 ABAARN c1nnc[nH]1 5943507 582539958 /nfs/dbraw/zinc/53/99/58/582539958.db2.gz NSPMIYGKQJPBQR-UHFFFAOYSA-N 0 0 69.067 -0.195 50 0 in-vivo ABAARN C[C@H](C(=O)[O-])[NH+]1CCC(O)CC1 21792937 582705218 /nfs/dbraw/zinc/70/52/18/582705218.db2.gz XXPFHSVSBGDYHU-ZCFIWIBFSA-N 0 0 173.212 -0.084 50 0 ABAARN C=CC(=O)N[C@@H](C)Cn1cncn1 848979257 583170979 /nfs/dbraw/zinc/17/09/79/583170979.db2.gz ROPXDCKOILCDCE-ZETCQYMHSA-N 0 0 180.211 -0.031 50 0 ABAARN C=CC(=O)N[C@H](C)Cn1cncn1 848979256 583171093 /nfs/dbraw/zinc/17/10/93/583171093.db2.gz ROPXDCKOILCDCE-SSDOTTSWSA-N 0 0 180.211 -0.031 50 0 ABAARN O=C(Cn1cnnn1)N[C@@H]1C=CCC1 855420368 583248762 /nfs/dbraw/zinc/24/87/62/583248762.db2.gz YVCMPHFNZKGWGT-SSDOTTSWSA-N 0 0 193.210 -0.492 50 0 ABAARN O=C(Cn1cnnn1)N[C@H]1C=CCC1 855420371 583248973 /nfs/dbraw/zinc/24/89/73/583248973.db2.gz YVCMPHFNZKGWGT-ZETCQYMHSA-N 0 0 193.210 -0.492 50 0 ABAARN C1COCCON1 204251677 583312781 /nfs/dbraw/zinc/31/27/81/583312781.db2.gz BFAAFHBXONZBTO-UHFFFAOYSA-N 0 0 103.121 -0.462 50 0 ABAARN C=CC(=O)N[C@@H]1C(=O)NCC1(C)C 863970140 583312962 /nfs/dbraw/zinc/31/29/62/583312962.db2.gz BEBYLAPLOZMSAC-SSDOTTSWSA-N 0 0 182.223 -0.187 50 0 ABAARN C=CC(=O)N1CC(=O)N(C2CC2)C1 863970923 583313727 /nfs/dbraw/zinc/31/37/27/583313727.db2.gz ZPIHVTHRSSUMMQ-UHFFFAOYSA-N 0 0 180.207 -0.037 50 0 ABAARN C=CC(=O)N1CCN2CCOC[C@H]2C1 863970582 583313780 /nfs/dbraw/zinc/31/37/80/583313780.db2.gz MUAUYOBDSYJMHL-SECBINFHSA-N 0 0 196.250 -0.285 50 0 ABAARN C=CC(=O)N1CC(=O)N(CCOC)C1 863970414 583313808 /nfs/dbraw/zinc/31/38/08/583313808.db2.gz ISOZVHGQQSXURX-UHFFFAOYSA-N 0 0 198.222 -0.553 50 0 ABAARN C=CC(=O)N1CC[C@]2(CNC(=O)C2)C1 863970454 583313826 /nfs/dbraw/zinc/31/38/26/583313826.db2.gz LFHAXVBAWMMLGS-JTQLQIEISA-N 0 0 194.234 -0.089 50 0 ABAARN C=CC(=O)N[C@H]1C(=O)NCC1(C)C 863970141 583313838 /nfs/dbraw/zinc/31/38/38/583313838.db2.gz BEBYLAPLOZMSAC-ZETCQYMHSA-N 0 0 182.223 -0.187 50 0 ABAARN C=CC(=O)N1CC(n2ccnn2)C1 863970166 583313869 /nfs/dbraw/zinc/31/38/69/583313869.db2.gz BWAGRIFLFWIHLX-UHFFFAOYSA-N 0 0 178.195 -0.153 50 0 ABAARN C=CC(=O)N1CC(=O)NCC1(C)C 863970177 583313884 /nfs/dbraw/zinc/31/38/84/583313884.db2.gz CPKNHPKNNWFDHU-UHFFFAOYSA-N 0 0 182.223 -0.091 50 0 ABAARN C=CC(=O)N1CC(NC(=O)C2CC2)C1 863970428 583314051 /nfs/dbraw/zinc/31/40/51/583314051.db2.gz JOOKSGLBFUIPIN-UHFFFAOYSA-N 0 0 194.234 -0.091 50 0 ABAARN C=CC(=O)N1CC(C)(C(N)=O)C1 863970389 583314098 /nfs/dbraw/zinc/31/40/98/583314098.db2.gz GVBBUGUPTQMCOT-UHFFFAOYSA-N 0 0 168.196 -0.494 50 0 ABAARN C=CC(=O)N1CCN2CCOC[C@@H]2C1 863970583 583314133 /nfs/dbraw/zinc/31/41/33/583314133.db2.gz MUAUYOBDSYJMHL-VIFPVBQESA-N 0 0 196.250 -0.285 50 0 ABAARN C=CC(=O)N[C@@H]1[C@H]2COC[C@H]21 863970841 583314149 /nfs/dbraw/zinc/31/41/49/583314149.db2.gz WEPHSTMDLJXMMC-BDINMYNLSA-N 0 0 153.181 -0.067 50 0 ABAARN C=CC(=O)N1CC(S(C)(=O)=O)C1 863970620 583314206 /nfs/dbraw/zinc/31/42/06/583314206.db2.gz OYDXKDGNTPWWAJ-UHFFFAOYSA-N 0 0 189.236 -0.572 50 0 ABAARN C=CC(=O)N1CC[C@@]2(CNC(=O)C2)C1 863970455 583314297 /nfs/dbraw/zinc/31/42/97/583314297.db2.gz LFHAXVBAWMMLGS-SNVBAGLBSA-N 0 0 194.234 -0.089 50 0 ABAARN NS(=O)(=O)CCn1cccn1 866393504 583330920 /nfs/dbraw/zinc/33/09/20/583330920.db2.gz PJLQQZYFOYKHQG-UHFFFAOYSA-N 0 0 175.213 -0.828 50 0 ABAARN C[C@@H](CC#N)[C@@H]([NH3+])C(=O)[O-] 207031110 583335252 /nfs/dbraw/zinc/33/52/52/583335252.db2.gz JVHHJLZSNDAQRJ-CRCLSJGQSA-N 0 0 142.158 -0.052 50 0 ABAARN C[C@H](CC#N)[C@@H]([NH3+])C(=O)[O-] 207031379 583335505 /nfs/dbraw/zinc/33/55/05/583335505.db2.gz JVHHJLZSNDAQRJ-RFZPGFLSSA-N 0 0 142.158 -0.052 50 0 ABAARN C[C@@H](CC#N)[C@H]([NH3+])C(=O)[O-] 207030456 583335591 /nfs/dbraw/zinc/33/55/91/583335591.db2.gz JVHHJLZSNDAQRJ-WHFBIAKZSA-N 0 0 142.158 -0.052 50 0 ABAARN CC(N=O)c1c[nH]c(=O)[nH]c1=O 17046025 583337377 /nfs/dbraw/zinc/33/73/77/583337377.db2.gz IXSSYZRLNVZFMP-ARJAWSKDSA-N 0 0 169.140 -0.440 50 0 ABAARN N#CN1CCC[C@H]1CO 123523126 583352262 /nfs/dbraw/zinc/35/22/62/583352262.db2.gz OEYMFGBBOWMMGI-LURJTMIESA-N 0 0 126.159 -0.076 50 0 ABAARN N#CN1CCC[C@@H]1CO 123522950 583352417 /nfs/dbraw/zinc/35/24/17/583352417.db2.gz OEYMFGBBOWMMGI-ZCFIWIBFSA-N 0 0 126.159 -0.076 50 0 ABAARN CNC(=O)c1cn(C)nc1OC 883956147 583471660 /nfs/dbraw/zinc/47/16/60/583471660.db2.gz AYUQXCIIDHLWDM-UHFFFAOYSA-N 0 0 169.184 -0.212 50 0 ABAARN CNOCC(=O)OC 219196739 583497307 /nfs/dbraw/zinc/49/73/07/583497307.db2.gz YIUYCPXAMXHMLL-UHFFFAOYSA-N 0 0 119.120 -0.690 50 0 ABAARN N#CN1CC(O)C1 138421867 583500805 /nfs/dbraw/zinc/50/08/05/583500805.db2.gz VIAULTBEPNVQAG-UHFFFAOYSA-N 0 0 98.105 -0.856 50 0 ABAARN O[C@@H]1COC[C@H]1OC1CCOCC1 828868266 583513161 /nfs/dbraw/zinc/51/31/61/583513161.db2.gz MIRCNHRXTIMYJH-RKDXNWHRSA-N 0 0 188.223 -0.058 50 0 ABAARN NC(=O)C1CN(c2ncc(F)cn2)C1 826834667 583513343 /nfs/dbraw/zinc/51/33/43/583513343.db2.gz QMSXHZHTZZDOCM-UHFFFAOYSA-N 0 0 196.185 -0.463 50 0 ABAARN c1cnn(CCN2CCOCC2)n1 827603704 583513836 /nfs/dbraw/zinc/51/38/36/583513836.db2.gz MPQOSSILIYVEIA-UHFFFAOYSA-N 0 0 182.227 -0.390 50 0 ABAARN [NH3+]C1(c2nnn[n-]2)CCC1 40397312 1443108634 /nfs/dbraw/zinc/10/86/34/1443108634.db2.gz YTEANTQAPNHFOV-UHFFFAOYSA-N 0 0 139.162 -0.462 50 0 in-vitro ABAARN C[NH2+][C@H](C)c1nnn[n-]1 45147273 1443377653 /nfs/dbraw/zinc/37/76/53/1443377653.db2.gz JKGYVGXVRUYART-GSVOUGTGSA-N 0 0 127.151 -0.520 50 0 in-vitro ABAARN CCC[C@H]([NH3+])c1nnn[n-]1 40397342 1443782136 /nfs/dbraw/zinc/78/21/36/1443782136.db2.gz JNMFCCCHDAEJNL-BYPYZUCNSA-N 0 0 141.178 0.000 50 0 in-vitro ABAARN CC(C)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] 2045834 490002597 /nfs/dbraw/zinc/00/25/97/490002597.db2.gz CABXGBMKSVRWOG-ZCFIWIBFSA-N 0 0 188.227 -0.297 50 0 ABAARN C=CC(=O)N1CCNC(=O)[C@@H]1C 82475729 490025186 /nfs/dbraw/zinc/02/51/86/490025186.db2.gz MSVRNPRIOYJMRY-LURJTMIESA-N 0 0 168.196 -0.481 50 0 ABAARN C=CC(=O)N1CCNC(=O)[C@H]1C 82475728 490025275 /nfs/dbraw/zinc/02/52/75/490025275.db2.gz MSVRNPRIOYJMRY-ZCFIWIBFSA-N 0 0 168.196 -0.481 50 0 ABAARN COc1cncc(S(N)(=O)=O)c1 124448258 490030092 /nfs/dbraw/zinc/03/00/92/490030092.db2.gz ROJVYTDXWIAKRX-UHFFFAOYSA-N 0 0 188.208 -0.262 50 0 ABAARN Nc1cc(=O)[nH][nH]1 3591800 491020926 /nfs/dbraw/zinc/02/09/26/491020926.db2.gz QZBGOTVBHYKUDS-UHFFFAOYSA-N 0 0 99.093 -0.303 50 0 in-vitro ABAARN CC(C)C(=O)N[C@H]1CCC(=O)NC1=O 82255487 491021755 /nfs/dbraw/zinc/02/17/55/491021755.db2.gz QTRKCWHJPSZYNS-LURJTMIESA-N 0 0 198.222 -0.436 50 0 ABAARN CC(C)C(=O)N[C@@H]1CCC(=O)NC1=O 82255486 491021787 /nfs/dbraw/zinc/02/17/87/491021787.db2.gz QTRKCWHJPSZYNS-ZCFIWIBFSA-N 0 0 198.222 -0.436 50 0 ABAARN O=C1CC[C@@H](NC(=O)C2CC2)C(=O)N1 82255222 491021809 /nfs/dbraw/zinc/02/18/09/491021809.db2.gz KKBJCGZRWMLZBU-ZCFIWIBFSA-N 0 0 196.206 -0.682 50 0 ABAARN O=C1CC[C@H](NC(=O)C2CC2)C(=O)N1 82255223 491021847 /nfs/dbraw/zinc/02/18/47/491021847.db2.gz KKBJCGZRWMLZBU-LURJTMIESA-N 0 0 196.206 -0.682 50 0 ABAARN CCNC(=O)c1cn(C)nn1 82258751 491021979 /nfs/dbraw/zinc/02/19/79/491021979.db2.gz JHJHBADZKLHNNJ-UHFFFAOYSA-N 0 0 154.173 -0.435 50 0 ABAARN C=CC(=O)N[C@@H]1CCC(=O)N(C)C1 84089277 491026241 /nfs/dbraw/zinc/02/62/41/491026241.db2.gz RZCVASNCLRXSDF-SSDOTTSWSA-N 0 0 182.223 -0.091 50 0 ABAARN CC(C)NS(=O)(=O)CCO 84151892 491026261 /nfs/dbraw/zinc/02/62/61/491026261.db2.gz KMYRIQNNRMJXNX-UHFFFAOYSA-N 0 0 167.230 -0.694 50 0 ABAARN C=CC(=O)N[C@H]1CCC(=O)N(C)C1 84089280 491026344 /nfs/dbraw/zinc/02/63/44/491026344.db2.gz RZCVASNCLRXSDF-ZETCQYMHSA-N 0 0 182.223 -0.091 50 0 ABAARN O=C(NCCO)c1cnc[nH]1 84377427 491026678 /nfs/dbraw/zinc/02/66/78/491026678.db2.gz SRJMBXMOYJIPDR-UHFFFAOYSA-N 0 0 155.157 -0.868 50 0 ABAARN CN1C(C)(C)C(=O)CS1(=O)=O 196466651 491040141 /nfs/dbraw/zinc/04/01/41/491040141.db2.gz CSHINLDQYIQLGP-UHFFFAOYSA-N 0 0 177.225 -0.391 50 0 ABAARN N[C@H](c1nccs1)C1(O)COC1 958528381 698190440 /nfs/dbraw/zinc/19/04/40/698190440.db2.gz QOUBEQXVHNEOCI-RXMQYKEDSA-N 0 0 186.236 -0.096 50 0 ABAARN COC(n1cncn1)n1cncn1 5355660 1188765260 /nfs/dbraw/zinc/76/52/60/1188765260.db2.gz KFYIZYCJZPPRML-UHFFFAOYSA-N 0 0 180.171 -0.480 50 0 ABAARN C[n+]1ccnc(C(=O)[O-])c1 6933188 1188766033 /nfs/dbraw/zinc/76/60/33/1188766033.db2.gz IAPSCKOPQOJKLO-UHFFFAOYSA-O 0 0 139.134 -0.396 50 0 ABAARN C[NH2+][C@@H](C)c1nnn[n-]1 45147272 1446981040 /nfs/dbraw/zinc/98/10/40/1446981040.db2.gz JKGYVGXVRUYART-VKHMYHEASA-N 0 0 127.151 -0.520 50 0 in-vitro ABAARN C1C[C@@H](c2nnn[n-]2)C[NH2+]1 51951637 1447127613 /nfs/dbraw/zinc/12/76/13/1447127613.db2.gz VYQMPDFYNWSLGY-SCSAIBSYSA-N 0 0 139.162 -0.723 50 0 in-vitro ABAARN C1C[C@@H](Cc2nnn[n-]2)C[NH2+]1 211900703 1449280432 /nfs/dbraw/zinc/28/04/32/1449280432.db2.gz WWARKOXYFCMWRR-YFKPBYRVSA-N 0 0 153.189 -0.648 50 0 ABAARN CC(C)[C@@H]([NH3+])c1nnn[n-]1 6762959 1449663916 /nfs/dbraw/zinc/66/39/16/1449663916.db2.gz GSAPQYNJBHTIOJ-SCSAIBSYSA-N 0 0 141.178 -0.145 50 0 in-vitro ABAARN C[C@H]([NH3+])c1ncc(C(=O)[O-])c(=O)[nH]1 84447684 697628286 /nfs/dbraw/zinc/62/82/86/697628286.db2.gz FKDQBJOKCMXDED-VKHMYHEASA-N 0 0 183.167 -0.512 50 0 ABAARN C[C@@H]([NH3+])c1ncc(C(=O)[O-])c(=O)[nH]1 84447685 697628500 /nfs/dbraw/zinc/62/85/00/697628500.db2.gz FKDQBJOKCMXDED-GSVOUGTGSA-N 0 0 183.167 -0.512 50 0 ABAARN c1cc(Cc2nn[nH]n2)no1 95252218 697629963 /nfs/dbraw/zinc/62/99/63/697629963.db2.gz HBSOHRUMEXXMJY-UHFFFAOYSA-N 0 0 151.129 -0.222 50 0 ABAARN C[C@]1(O)CNOC1 141303657 697649385 /nfs/dbraw/zinc/64/93/85/697649385.db2.gz TWPGPTBIVFHGOA-BYPYZUCNSA-N 0 0 103.121 -0.728 50 0 ABAARN COc1nccnc1CO 167457958 697676405 /nfs/dbraw/zinc/67/64/05/697676405.db2.gz DRIMCBOBSGYTDW-UHFFFAOYSA-N 0 0 140.142 -0.023 50 0 ABAARN CO[C@]1(CO)CCOC1 202124826 697682007 /nfs/dbraw/zinc/68/20/07/697682007.db2.gz MCAGRGVREBRYLZ-LURJTMIESA-N 0 0 132.159 -0.216 50 0 ABAARN O=C([O-])[C@H]1CC[N@@H+]2CCOC[C@H]12 250835442 697711504 /nfs/dbraw/zinc/71/15/04/697711504.db2.gz KRIGRMPEZXRRPX-NKWVEPMBSA-N 0 0 171.196 -0.208 50 0 ABAARN CS(=O)(=O)N[C@@H]1CC[C@H]1O 307529660 697746541 /nfs/dbraw/zinc/74/65/41/697746541.db2.gz UWGHQZDKXWWKJB-RFZPGFLSSA-N 0 0 165.214 -0.941 50 0 ABAARN CN(C)C(=O)CCN1CCOC1=O 388849910 697999799 /nfs/dbraw/zinc/99/97/99/697999799.db2.gz AQDXMNOZIQZQOM-UHFFFAOYSA-N 0 0 186.211 -0.083 50 0 ABAARN COC(=O)c1onc(N)c1C(N)=O 526059840 698044379 /nfs/dbraw/zinc/04/43/79/698044379.db2.gz UDJXAOKSHPPZCF-UHFFFAOYSA-N 0 0 185.139 -0.858 50 0 ABAARN O=C1NCCNCC1(F)F 756959312 698086649 /nfs/dbraw/zinc/08/66/49/698086649.db2.gz NLYJVFUVSZAWGD-UHFFFAOYSA-N 0 0 150.128 -0.659 50 0 ABAARN COC(=O)C1CN(C#N)C1 757120781 698086797 /nfs/dbraw/zinc/08/67/97/698086797.db2.gz IJJOLQKEXFXLIZ-UHFFFAOYSA-N 0 0 140.142 -0.428 50 0 ABAARN C=CC(=O)N1C[C@H]2COC[C@@H](C1)O2 820436698 698107646 /nfs/dbraw/zinc/10/76/46/698107646.db2.gz INUNUVYPORDSCN-OCAPTIKFSA-N 0 0 183.207 -0.201 50 0 ABAARN COCn1nc(C(N)=O)nc1Cl 824493036 698108465 /nfs/dbraw/zinc/10/84/65/698108465.db2.gz QXBMZFHRIMFARE-UHFFFAOYSA-N 0 0 190.590 -0.366 50 0 ABAARN N[C@@H](c1nccs1)C1(O)COC1 958528383 698190156 /nfs/dbraw/zinc/19/01/56/698190156.db2.gz QOUBEQXVHNEOCI-YFKPBYRVSA-N 0 0 186.236 -0.096 50 0 ABAARN O=C([O-])[C@H]1[C@H]2C[NH2+]C[C@H]21 104710120 325618041 /nfs/dbraw/zinc/61/80/41/325618041.db2.gz QWFCVBMSMZUVFU-ZXFHETKHSA-N 0 0 127.143 -0.464 50 0 in-vitro ABAARN O=C1COCC(=O)N1c1ccccn1 104030 132178230 /nfs/dbraw/zinc/17/82/30/132178230.db2.gz ARGGDHAPXQQQPY-UHFFFAOYSA-N 0 0 192.174 -0.029 50 0 ABAARN Nc1ncnc(N2CCOCC2)c1N 238081 132178361 /nfs/dbraw/zinc/17/83/61/132178361.db2.gz CSTASUYICDQHEG-UHFFFAOYSA-N 0 0 195.226 -0.522 50 0 ABAARN Nc1ncnc(N2CCOCC2)n1 1701973 132179128 /nfs/dbraw/zinc/17/91/28/132179128.db2.gz QEJUSHCHCOTTPE-UHFFFAOYSA-N 0 0 181.199 -0.710 50 0 in-vitro ABAARN Nc1nccc(N2CCOCC2)n1 6584942 132181255 /nfs/dbraw/zinc/18/12/55/132181255.db2.gz UMUSFEOPXQLLAG-UHFFFAOYSA-N 0 0 180.211 -0.105 50 0 in-vitro ABAARN Nc1cc(=O)nc(N2CCOCC2)[nH]1 8017842 132181636 /nfs/dbraw/zinc/18/16/36/132181636.db2.gz JJFFKGGLLRRJCL-UHFFFAOYSA-N 0 0 196.210 -0.811 50 0 in-vitro ABAARN Nc1cc(N)nc(N2CCOCC2)n1 8733482 132182507 /nfs/dbraw/zinc/18/25/07/132182507.db2.gz LFNINLGZOWXWNB-UHFFFAOYSA-N 0 0 195.226 -0.522 50 0 in-vitro ABAARN O=c1nncc(N2CCOCC2)[nH]1 11903596 132182597 /nfs/dbraw/zinc/18/25/97/132182597.db2.gz DXFSSRAVMOQYNA-UHFFFAOYSA-N 0 0 182.183 -0.999 50 0 ABAARN Nc1ccc(N2CCOCC2)nn1 15443541 132183286 /nfs/dbraw/zinc/18/32/86/132183286.db2.gz IEUHTZVAUDMKQJ-UHFFFAOYSA-N 0 0 180.211 -0.105 50 0 in-vitro ABAARN Nc1nc(=O)cc(N2CCOCC2)[nH]1 18254527 132183790 /nfs/dbraw/zinc/18/37/90/132183790.db2.gz HRJPJKYVYIRMPZ-UHFFFAOYSA-N 0 0 196.210 -0.811 50 0 ABAARN Cc1cc(=O)[nH]c(N2CCOCC2)n1 18056104 132183906 /nfs/dbraw/zinc/18/39/06/132183906.db2.gz PVVUPAOPPVSPAB-UHFFFAOYSA-N 0 0 195.222 -0.085 50 0 ABAARN O=c1cc(O)nc(N2CCOCC2)[nH]1 16669626 132183970 /nfs/dbraw/zinc/18/39/70/132183970.db2.gz XCHQPQVLYGBMFD-UHFFFAOYSA-N 0 0 197.194 -0.688 50 0 ABAARN O=c1cc(N2CCOCC2)cn[nH]1 19093039 132184047 /nfs/dbraw/zinc/18/40/47/132184047.db2.gz ZWPTWKSYFNUPFR-UHFFFAOYSA-N 0 0 181.195 -0.394 50 0 in-vitro ABAARN Nc1ccc(N2CCNC(=O)C2)cn1 19868185 132184928 /nfs/dbraw/zinc/18/49/28/132184928.db2.gz LOPKOFPQJWLVOK-UHFFFAOYSA-N 0 0 192.222 -0.400 50 0 in-vitro ABAARN Nc1cccnc1N1CCNC(=O)C1 20285729 132185674 /nfs/dbraw/zinc/18/56/74/132185674.db2.gz CJXOFPWQCZWCNV-UHFFFAOYSA-N 0 0 192.222 -0.400 50 0 in-vitro ABAARN Nc1ccc(N2CCNC(=O)C2)nc1 20285750 132185745 /nfs/dbraw/zinc/18/57/45/132185745.db2.gz IQOVLEIODCQKEV-UHFFFAOYSA-N 0 0 192.222 -0.400 50 0 in-vitro ABAARN Nc1cnc(N2CCOCC2)nc1 20357597 132185750 /nfs/dbraw/zinc/18/57/50/132185750.db2.gz LBLBLSPGRFRXOF-UHFFFAOYSA-N 0 0 180.211 -0.105 50 0 in-vitro ABAARN O=c1nccc(N2CCOCC2)[nH]1 28047609 132187117 /nfs/dbraw/zinc/18/71/17/132187117.db2.gz WLBIFMRZXCDLNR-UHFFFAOYSA-N 0 0 181.195 -0.394 50 0 ABAARN Nc1nccnc1N1CCOCC1 38540660 132189221 /nfs/dbraw/zinc/18/92/21/132189221.db2.gz NTDKLDOLZNULLH-UHFFFAOYSA-N 0 0 180.211 -0.105 50 0 ABAARN O=C1CNCCN1c1ncccn1 39114137 132189301 /nfs/dbraw/zinc/18/93/01/132189301.db2.gz XCXAMWMCBMTBOL-UHFFFAOYSA-N 0 0 178.195 -0.587 50 0 ABAARN COc1cncc(N2CC[NH2+]CC2)n1 39598677 132189889 /nfs/dbraw/zinc/18/98/89/132189889.db2.gz VSARXIPDRASTTK-UHFFFAOYSA-N 0 0 194.238 -0.105 50 0 in-vitro ABAARN Nc1cncc(N2CCOCC2)n1 40448542 132189967 /nfs/dbraw/zinc/18/99/67/132189967.db2.gz PTQRJZXZMRXHBW-UHFFFAOYSA-N 0 0 180.211 -0.105 50 0 in-vitro ABAARN CN1CCN(c2nccc(N)n2)CC1 40448423 132190337 /nfs/dbraw/zinc/19/03/37/132190337.db2.gz KLIWECWTESIKAP-UHFFFAOYSA-N 0 0 193.254 -0.189 50 0 in-vitro ABAARN Nc1ccnc(N2CCOCC2)n1 44263639 132191216 /nfs/dbraw/zinc/19/12/16/132191216.db2.gz GDOXYFGOHDJZOD-UHFFFAOYSA-N 0 0 180.211 -0.105 50 0 in-vitro ABAARN O=C1O[C@@H]2[C@H]3C[C@@H]4[C@H](C(=O)O[C@@H]42)[C@@H]13 4694698 133418716 /nfs/dbraw/zinc/41/87/16/133418716.db2.gz VJZJOLDRMXASMW-IFGBLCKLSA-N 0 0 180.159 -0.281 50 0 ABAARN OC[C@H]1CCc2nnnn2CC1 307359277 133431715 /nfs/dbraw/zinc/43/17/15/133431715.db2.gz CYLRMVXIQZFBIV-LURJTMIESA-N 0 0 168.200 -0.382 50 0 ABAARN Nc1nonc1N1CCOCC1 2273285 136407329 /nfs/dbraw/zinc/40/73/29/136407329.db2.gz NXQBTAZPRKBICX-UHFFFAOYSA-N 0 0 170.172 -0.512 50 0 ABAARN Cc1cn(S(C)(=O)=O)c(=O)[nH]1 9193603 136407585 /nfs/dbraw/zinc/40/75/85/136407585.db2.gz BAZBQKMVXXZVPU-UHFFFAOYSA-N 0 0 176.197 -0.707 50 0 ABAARN C[C@H](O)c1no[n+]([O-])c1[C@@H](C)O 63695 342925335 /nfs/dbraw/zinc/92/53/35/342925335.db2.gz LPVCGIUNJGKCFC-IUYQGCFVSA-N 0 0 174.156 -0.585 50 0 ABAARN NNc1ccc(S(N)(=O)=O)cc1 152965 342928543 /nfs/dbraw/zinc/92/85/43/342928543.db2.gz NBJSNAGTUCWQRO-UHFFFAOYSA-N 0 0 187.224 -0.380 50 0 in-vivo ABAARN NC(=O)c1ccc[n+]([O-])c1 152802 342928563 /nfs/dbraw/zinc/92/85/63/342928563.db2.gz USSFUVKEHXDAPM-UHFFFAOYSA-N 0 0 138.126 -0.581 50 0 endogenous,in-man ABAARN CC1(C)C(=O)NC(=O)N1CO 156245 342928917 /nfs/dbraw/zinc/92/89/17/342928917.db2.gz SIQZJFKTROUNPI-UHFFFAOYSA-N 0 0 158.157 -0.733 50 0 endogenous,in-man ABAARN CC1(C)COC(=O)[C@H]1O 155362 342928920 /nfs/dbraw/zinc/92/89/20/342928920.db2.gz SERHXTVXHNVDKA-SCSAIBSYSA-N 0 0 130.143 -0.070 50 0 biogenic,in-man ABAARN CC1(C)COC(=O)[C@@H]1O 155364 342928924 /nfs/dbraw/zinc/92/89/24/342928924.db2.gz SERHXTVXHNVDKA-BYPYZUCNSA-N 0 0 130.143 -0.070 50 0 in-man,metabolite ABAARN CC(C)[C@H]1NC(=O)CNC1=O 154996 342928945 /nfs/dbraw/zinc/92/89/45/342928945.db2.gz IULFBTHVPRNQCG-ZCFIWIBFSA-N 0 0 156.185 -0.743 50 0 biogenic,in-vitro ABAARN Cc1c[nH]c(=O)[nH]c1=O 157062 342929351 /nfs/dbraw/zinc/92/93/51/342929351.db2.gz RWQNBRDOKXIBIV-UHFFFAOYSA-N 0 0 126.115 -0.628 50 0 endogenous,in-man ABAARN CNC(=O)c1nc[nH]c1C(=O)NC 187835 342931314 /nfs/dbraw/zinc/93/13/14/342931314.db2.gz FDMDLNWXKUUKOU-UHFFFAOYSA-N 0 0 182.183 -0.871 50 0 in-vitro ABAARN CC12NC(=O)NC1(C)NC(=O)N2 172139 342931317 /nfs/dbraw/zinc/93/13/17/342931317.db2.gz HTMUAOILEIFUNM-UHFFFAOYSA-N 0 0 170.172 -0.956 50 0 ABAARN OCC[NH+](CCO)[C@H]1CCSC1 227165 342931648 /nfs/dbraw/zinc/93/16/48/342931648.db2.gz JGRUAIOTVLKHQX-QMMMGPOBSA-N 0 0 191.296 -0.222 50 0 ABAARN CN1C(=O)N(C(C)(C)C)[C@@H](O)[C@H]1O 213310 342931692 /nfs/dbraw/zinc/93/16/92/342931692.db2.gz GDFSIGKPSRZYQK-RITPCOANSA-N 0 0 188.227 -0.211 50 0 ABAARN CN1C(=O)N(C(C)(C)C)[C@H](O)[C@H]1O 213318 342931712 /nfs/dbraw/zinc/93/17/12/342931712.db2.gz GDFSIGKPSRZYQK-PHDIDXHHSA-N 0 0 188.227 -0.211 50 0 ABAARN Cc1cn(C)c(=O)n(C)c1=O 246220 342932052 /nfs/dbraw/zinc/93/20/52/342932052.db2.gz BHWQEVXICGSHEW-UHFFFAOYSA-N 0 0 154.169 -0.608 50 0 ABAARN CC1(C)O[C@@H](CO)[C@H](CO)O1 281673 342932841 /nfs/dbraw/zinc/93/28/41/342932841.db2.gz INVRLGIKFANLFP-WDSKDSINSA-N 0 0 162.185 -0.509 50 0 in-vitro ABAARN CC(C)N1CC[C@H](O)N1C=O 302970 342933297 /nfs/dbraw/zinc/93/32/97/342933297.db2.gz SALVPQAIWNXCAB-ZETCQYMHSA-N 0 0 158.201 -0.208 50 0 ABAARN COC1=CC(=O)NC1 389715 342935949 /nfs/dbraw/zinc/93/59/49/342935949.db2.gz TXKQBYYDTLOLHA-UHFFFAOYSA-N 0 0 113.116 -0.354 50 0 ABAARN NC(=O)c1ccncc1C(N)=O 389517 342936040 /nfs/dbraw/zinc/93/60/40/342936040.db2.gz JYUVRSQEAUFLHD-UHFFFAOYSA-N 0 0 165.152 -0.721 50 0 ABAARN CC1(C)NC(=O)NC1=O 391024 342936342 /nfs/dbraw/zinc/93/63/42/342936342.db2.gz YIROYDNZEPTFOL-UHFFFAOYSA-N 0 0 128.131 -0.396 50 0 ABAARN C[C@H]1OC(=O)[C@@H](C)OC1=O 389773 342936345 /nfs/dbraw/zinc/93/63/45/342936345.db2.gz JJTUDXZGHPGLLC-QWWZWVQMSA-N 0 0 144.126 -0.137 50 0 in-man ABAARN CC(O)(CCO)CCO 391231 342936405 /nfs/dbraw/zinc/93/64/05/342936405.db2.gz AHHQDHCTHYTBSV-UHFFFAOYSA-N 0 0 134.175 -0.498 50 0 ABAARN NC(=O)c1cncnc1N 332913 342933508 /nfs/dbraw/zinc/93/35/08/342933508.db2.gz LHRPKQMNCPCVQL-UHFFFAOYSA-N 0 0 138.130 -0.842 50 0 ABAARN CCc1c[nH]c(=O)[nH]c1=O 402892 342938380 /nfs/dbraw/zinc/93/83/80/342938380.db2.gz RHIULBJJKFDJPR-UHFFFAOYSA-N 0 0 140.142 -0.374 50 0 biogenic,in-vitro ABAARN Cc1cnc2nc(N)[nH]c(=O)c2n1 403052 342938381 /nfs/dbraw/zinc/93/83/81/342938381.db2.gz UDOGNMDURIJYQC-UHFFFAOYSA-N 0 0 177.167 -0.396 50 0 in-vitro ABAARN CN(C)C(=O)Cn1ccnc1 492312 342939953 /nfs/dbraw/zinc/93/99/53/342939953.db2.gz YBBYEOHQBDWFQR-UHFFFAOYSA-N 0 0 153.185 -0.029 50 0 ABAARN Cc1cc(=O)oc(=O)[nH]1 532355 342940679 /nfs/dbraw/zinc/94/06/79/342940679.db2.gz OIAKGMHQBFLCTH-UHFFFAOYSA-N 0 0 127.099 -0.363 50 0 ABAARN Cc1ccc2n[nH]c(=O)n2n1 549379 342940909 /nfs/dbraw/zinc/94/09/09/342940909.db2.gz PQNIPAGBGCEHIJ-UHFFFAOYSA-N 0 0 150.141 -0.274 50 0 ABAARN C[C@H](NC1=[NH+]CCN1)C(=O)[O-] 801653 342941259 /nfs/dbraw/zinc/94/12/59/342941259.db2.gz AJSRGDZWHXLRQT-BYPYZUCNSA-N 0 0 157.173 -0.992 50 0 in-vitro ABAARN O=c1c2cncn2c(=O)c2cncn12 730497 342941262 /nfs/dbraw/zinc/94/12/62/342941262.db2.gz UYAAVKFHBMJOJZ-UHFFFAOYSA-N 0 0 188.146 -0.860 50 0 in-vitro ABAARN CC(=O)C[C@@H]([NH3+])C(=O)[O-] 901723 342942098 /nfs/dbraw/zinc/94/20/98/342942098.db2.gz QUCHWTCTBHQQDU-SCSAIBSYSA-N 0 0 131.131 -0.623 50 0 in-vitro ABAARN NC(=O)c1nnsc1NC=O 1417018 342944952 /nfs/dbraw/zinc/94/49/52/342944952.db2.gz GUNHXXAAPQZGMH-UHFFFAOYSA-N 0 0 172.169 -0.795 50 0 ABAARN O=c1c(=O)c(=O)c2ccccc2c1=O 1510094 342946198 /nfs/dbraw/zinc/94/61/98/342946198.db2.gz HZVGIXIRNANSHU-UHFFFAOYSA-N 0 0 188.138 -0.844 50 0 in-vitro ABAARN C[S@](=O)CC[C@H]([NH3+])C(=O)[O-] 1529567 342946644 /nfs/dbraw/zinc/94/66/44/342946644.db2.gz QEFRNWWLZKMPFJ-ZXPFJRLXSA-N 0 0 165.214 -0.833 50 0 endogenous,in-man ABAARN C[S@@](=N)(=O)CC[C@H]([NH3+])C(=O)[O-] 1529679 342946654 /nfs/dbraw/zinc/94/66/54/342946654.db2.gz SXTAYKAGBXMACB-AQPAIEDISA-N 0 0 180.229 -0.535 50 0 endogenous,in-man ABAARN CN1CC(=O)NC2(CCCC2)C1=O 1558098 342946979 /nfs/dbraw/zinc/94/69/79/342946979.db2.gz ZHEIXGWEQIILBB-UHFFFAOYSA-N 0 0 182.223 -0.113 50 0 ABAARN Cc1nc(N)nc(N)n1 1555389 342946989 /nfs/dbraw/zinc/94/69/89/342946989.db2.gz NJYZCEFQAIUHSD-UHFFFAOYSA-N 0 0 125.135 -0.656 50 0 in-vitro ABAARN C[C@H](F)[C@H]([NH3+])C(=O)[O-] 1556411 342947013 /nfs/dbraw/zinc/94/70/13/342947013.db2.gz HJVQOHDATXHIJL-HRFVKAFMSA-N 0 0 121.111 -0.244 50 0 in-vitro ABAARN C[C@H](F)[C@@H]([NH3+])C(=O)[O-] 1556413 342947051 /nfs/dbraw/zinc/94/70/51/342947051.db2.gz HJVQOHDATXHIJL-STHAYSLISA-N 0 0 121.111 -0.244 50 0 in-vitro ABAARN CC(C)NC(=O)CC[C@H]([NH3+])C(=O)[O-] 1608690 342951996 /nfs/dbraw/zinc/95/19/96/342951996.db2.gz CABXGBMKSVRWOG-LURJTMIESA-N 0 0 188.227 -0.297 50 0 in-vitro ABAARN CC[C@H](O)CO 1609005 342952090 /nfs/dbraw/zinc/95/20/90/342952090.db2.gz BMRWNKZVCUKKSR-BYPYZUCNSA-N 0 0 90.122 -0.250 50 0 in-vitro,metabolite ABAARN CNC(=O)OC 1706929 342961088 /nfs/dbraw/zinc/96/10/88/342961088.db2.gz NYXHSRNBKJIQQG-UHFFFAOYSA-N 0 0 89.094 -0.028 50 0 in-vitro ABAARN C[NH+](C)C[C@@H](O)CC(=O)[O-] 2042472 342969052 /nfs/dbraw/zinc/96/90/52/342969052.db2.gz NXDDNODAJKZARA-YFKPBYRVSA-N 0 0 147.174 -0.616 50 0 ABAARN C[C@H]1NC(=O)C(=O)O[C@@H]1C 2167984 342970394 /nfs/dbraw/zinc/97/03/94/342970394.db2.gz RVXHYESVPAJQTO-QWWZWVQMSA-N 0 0 143.142 -0.564 50 0 ABAARN CN(C=O)CCO 1995286 342965843 /nfs/dbraw/zinc/96/58/43/342965843.db2.gz ZFEJGMDGENZPMS-UHFFFAOYSA-N 0 0 103.121 -0.933 50 0 in-vitro ABAARN CC(C)Oc1nc(N)nc(N)n1 2014311 342966539 /nfs/dbraw/zinc/96/65/39/342966539.db2.gz ATCQNYLEZRQALQ-UHFFFAOYSA-N 0 0 169.188 -0.177 50 0 in-vitro ABAARN C[C@H](O)Cn1cncn1 2538787 342975458 /nfs/dbraw/zinc/97/54/58/342975458.db2.gz DGWHDIYEULVUTH-YFKPBYRVSA-N 0 0 127.147 -0.341 50 0 ABAARN CC(C)NC(=S)NN 2165070 342970491 /nfs/dbraw/zinc/97/04/91/342970491.db2.gz WMFXGKCDSJXKHO-UHFFFAOYSA-N 0 0 133.220 -0.267 50 0 in-vitro ABAARN CC1=[NH+]CC[C@H](C(=O)[O-])N1 3869891 342985448 /nfs/dbraw/zinc/98/54/48/342985448.db2.gz WQXNXVUDBPYKBA-RXMQYKEDSA-N 0 0 142.158 -0.149 50 0 biogenic,in-vitro ABAARN Cc1nc(O)cc(=O)[nH]1 3860376 342985464 /nfs/dbraw/zinc/98/54/64/342985464.db2.gz GNVCKXIBBIIFPE-UHFFFAOYSA-N 0 0 126.115 -0.549 50 0 ABAARN Cc1cnc(C(=O)OCC(N)=O)cn1 3271245 342981930 /nfs/dbraw/zinc/98/19/30/342981930.db2.gz FUVGDYARJQLAIF-UHFFFAOYSA-N 0 0 195.178 -0.573 50 0 ABAARN C[C@@]1(O)CNC(=O)C1 4276906 342990131 /nfs/dbraw/zinc/99/01/31/342990131.db2.gz IKBAOKIBAADRKR-YFKPBYRVSA-N 0 0 115.132 -0.743 50 0 in-vitro ABAARN C[C@H](O)[C@@](C)([NH3+])C(=O)[O-] 4285771 342990154 /nfs/dbraw/zinc/99/01/54/342990154.db2.gz NWZTXAMTDLRLFP-WVZVXSGGSA-N 0 0 133.147 -0.831 50 0 ABAARN Cc1cc(NC(=O)C(N)=O)no1 4323353 342990405 /nfs/dbraw/zinc/99/04/05/342990405.db2.gz ZGDVTMVKJSNHCT-UHFFFAOYSA-N 0 0 169.140 -0.593 50 0 ABAARN Cc1cc(Nn2cnnc2)nc(N)n1 4311851 342990416 /nfs/dbraw/zinc/99/04/16/342990416.db2.gz UEVMFANOVNHKEZ-UHFFFAOYSA-N 0 0 191.198 -0.166 50 0 ABAARN CN(N)c1cnccn1 4038296 342986935 /nfs/dbraw/zinc/98/69/35/342986935.db2.gz ZINDLWVBIZZAOY-UHFFFAOYSA-N 0 0 124.147 -0.214 50 0 ABAARN C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] 4038298 342986943 /nfs/dbraw/zinc/98/69/43/342986943.db2.gz FELJDCNGZFDUNR-WDSKDSINSA-N 0 0 186.211 -0.672 50 0 endogenous,in-man ABAARN CCCC[C@@H](O)[C@@H](O)CO 4261947 342989670 /nfs/dbraw/zinc/98/96/70/342989670.db2.gz HXYCHJFUBNTKQR-RQJHMYQMSA-N 0 0 148.202 -0.109 50 0 in-vitro ABAARN C[C@]1(O)CNC(=O)C1 4276907 342990096 /nfs/dbraw/zinc/99/00/96/342990096.db2.gz IKBAOKIBAADRKR-RXMQYKEDSA-N 0 0 115.132 -0.743 50 0 in-vitro ABAARN CN(N=O)[C@@H]1CCS(=O)(=O)C1 4566300 342993030 /nfs/dbraw/zinc/99/30/30/342993030.db2.gz PRZXZYVFNZCXQH-RXMQYKEDSA-N 0 0 178.213 -0.213 50 0 in-vitro ABAARN CCn1cc(COC)c(=O)[nH]c1=O 4661441 342993604 /nfs/dbraw/zinc/99/36/04/342993604.db2.gz GHDPISGJPCDKEW-UHFFFAOYSA-N 0 0 184.195 -0.297 50 0 ABAARN C[C@]12CS(=O)(=O)C[C@H]1O2 5105553 342998851 /nfs/dbraw/zinc/99/88/51/342998851.db2.gz YXKGOIYIAHKTKS-UHNVWZDZSA-N 0 0 148.183 -0.428 50 0 ABAARN CC1(C)NC(=S)NC1=O 5459816 343003122 /nfs/dbraw/zinc/00/31/22/343003122.db2.gz QSAASNVWPNBKDI-UHFFFAOYSA-N 0 0 144.199 -0.231 50 0 ABAARN Cc1[nH]nc(N)c1C(N)=O 5545366 343005159 /nfs/dbraw/zinc/00/51/59/343005159.db2.gz KUFZNKPEPZZPRQ-UHFFFAOYSA-N 0 0 140.146 -0.601 50 0 in-vitro ABAARN Cc1nnc(NCC[NH+](C)C)[n-]c1=O 5687110 343006752 /nfs/dbraw/zinc/00/67/52/343006752.db2.gz HETMATWGFLRXKJ-UHFFFAOYSA-N 0 0 197.242 -0.553 50 0 ABAARN COC(=O)C[C@H](C=O)C(=O)OC 5997095 343011163 /nfs/dbraw/zinc/01/11/63/343011163.db2.gz RYFFRHSMYJVFER-RXMQYKEDSA-N 0 0 174.152 -0.462 50 0 ABAARN CC(C)[C@@H]1NC(=O)[C@H](C)NC1=O 6037250 343011588 /nfs/dbraw/zinc/01/15/88/343011588.db2.gz ORLDMMKUTCCBSM-WDSKDSINSA-N 0 0 170.212 -0.355 50 0 endogenous,in-man ABAARN C[NH+](C)[C@@H](Cc1c[nH]cn1)C(=O)[O-] 5887755 343009178 /nfs/dbraw/zinc/00/91/78/343009178.db2.gz IMOBSLOLPCWZKQ-ZETCQYMHSA-N 0 0 183.211 -0.033 50 0 in-vitro ABAARN CC1N=CNC(=O)C1=O 8462041 343018744 /nfs/dbraw/zinc/01/87/44/343018744.db2.gz NQOBJXHISBXBPL-UHFFFAOYSA-N 0 0 126.115 -0.216 50 0 ABAARN C[C@H]1Nc2[nH]c(N)nc(=O)c2N[C@@H]1C 8618569 343019001 /nfs/dbraw/zinc/01/90/01/343019001.db2.gz ARHXUJTYUBUXBB-QWWZWVQMSA-N 0 0 195.226 -0.034 50 0 in-vitro ABAARN Cc1cc(=O)[nH]c(N)n1 8603298 343019019 /nfs/dbraw/zinc/01/90/19/343019019.db2.gz KWXIPEYKZKIAKR-UHFFFAOYSA-N 0 0 125.131 -0.339 50 0 in-vitro ABAARN Cc1cc(=O)[nH]c(NCCCO)n1 8767572 343021138 /nfs/dbraw/zinc/02/11/38/343021138.db2.gz YAYNQCVSPQCVIV-UHFFFAOYSA-N 0 0 183.211 -0.127 50 0 ABAARN Cc1nnc(CN)o1 11585582 343023012 /nfs/dbraw/zinc/02/30/12/343023012.db2.gz XCCHRWGNGFXIPS-UHFFFAOYSA-N 0 0 113.120 -0.163 50 0 in-vitro ABAARN CCn1c(=O)[nH]c(=O)c2nc[nH]c21 12405446 343030842 /nfs/dbraw/zinc/03/08/42/343030842.db2.gz OTUCSVCIIQRSNG-UHFFFAOYSA-N 0 0 180.167 -0.567 50 0 ABAARN CN1CCC[n+]2c([O-])csc21 13400679 343034747 /nfs/dbraw/zinc/03/47/47/343034747.db2.gz CULNEQRMILCPAI-UHFFFAOYSA-N 0 0 171.245 -0.036 50 0 ABAARN Cc1cc(=O)nc(N=[N+](O)O)[n-]1 13523509 343035655 /nfs/dbraw/zinc/03/56/55/343035655.db2.gz RVLQUZZFJPNSFR-UHFFFAOYSA-N 0 0 170.128 -0.318 50 0 ABAARN C[C@H]1C(=O)NC(=O)N1C 14592121 343039545 /nfs/dbraw/zinc/03/95/45/343039545.db2.gz MTZDUNZYSCZQFT-VKHMYHEASA-N 0 0 128.131 -0.444 50 0 ABAARN COC(=O)[C@@H]1CC[C@H](C(=O)OC)O1 14723504 343040291 /nfs/dbraw/zinc/04/02/91/343040291.db2.gz LPLJNEHCXHAFLB-OLQVQODUSA-N 0 0 188.179 -0.120 50 0 ABAARN Cc1nc2[nH]cnc2c(=O)[nH]1 14982924 343040655 /nfs/dbraw/zinc/04/06/55/343040655.db2.gz JXLWCABYHOMQHE-UHFFFAOYSA-N 0 0 150.141 -0.045 50 0 ABAARN CCC(=O)C[C@H]([NH3+])C(=O)[O-] 13356132 343034259 /nfs/dbraw/zinc/03/42/59/343034259.db2.gz ZURAMQLBGKXPOZ-YFKPBYRVSA-N 0 0 145.158 -0.233 50 0 in-vitro ABAARN Cc1nc2c(cnn2C)c(=O)[nH]1 17130308 343046060 /nfs/dbraw/zinc/04/60/60/343046060.db2.gz DMJHUIQXUFMHBF-UHFFFAOYSA-N 0 0 164.168 -0.035 50 0 ABAARN Cc1nc2nnc(N)n2nc1C 17064201 343046066 /nfs/dbraw/zinc/04/60/66/343046066.db2.gz PDISRALPYCXWJW-UHFFFAOYSA-N 0 0 164.172 -0.282 50 0 ABAARN C[C@H](S[C@H](C)C(N)=O)C(N)=O 17314513 343046481 /nfs/dbraw/zinc/04/64/81/343046481.db2.gz LCVCMADEAZAEFX-ZXZARUISSA-N 0 0 176.241 -0.533 50 0 in-vitro ABAARN CNC(=O)Cn1cc(N)cn1 19093347 343051040 /nfs/dbraw/zinc/05/10/40/343051040.db2.gz FRUYIVIAILMCPE-UHFFFAOYSA-N 0 0 154.173 -0.789 50 0 in-vitro ABAARN CC(C)NN 19169386 343051984 /nfs/dbraw/zinc/05/19/84/343051984.db2.gz KJAQRHMKLVGSCG-UHFFFAOYSA-N 0 0 74.127 -0.142 50 0 in-vitro ABAARN Cc1nc(O)cc(=O)[nH]1 18142104 343047982 /nfs/dbraw/zinc/04/79/82/343047982.db2.gz BPSGVKFIQZZFNH-UHFFFAOYSA-N 0 0 126.115 -0.216 50 0 ABAARN CNC(=O)NCCN1CCOCC1 20064185 343066667 /nfs/dbraw/zinc/06/66/67/343066667.db2.gz OLDCAYARIJWWEC-UHFFFAOYSA-N 0 0 187.243 -0.752 50 0 ABAARN CC1(C)O[C@H]2[C@H](CO)O[C@@H](O)[C@H]2O1 22061602 343078452 /nfs/dbraw/zinc/07/84/52/343078452.db2.gz OYYTWUSIDMJZCP-ZTYPAOSTSA-N 0 0 190.195 -0.784 50 0 ABAARN Cc1nn(C)c(N)c1C(N)=O 21303713 343075248 /nfs/dbraw/zinc/07/52/48/343075248.db2.gz CCXYHAGBWDDQON-UHFFFAOYSA-N 0 0 154.173 -0.590 50 0 in-vitro ABAARN Cc1ncc2c(=O)[nH]c(=O)n(C)c2n1 21729387 343075653 /nfs/dbraw/zinc/07/56/53/343075653.db2.gz QTDKWGPEXSIHDE-UHFFFAOYSA-N 0 0 192.178 -0.675 50 0 ABAARN Cc1cc(C2N=NC(=S)N2N)n[nH]1 22503887 343081911 /nfs/dbraw/zinc/08/19/11/343081911.db2.gz LXXGXEZHAPITAL-UHFFFAOYSA-N 0 0 196.239 -0.021 50 0 ABAARN CN1CC[N@H+](C)[C@H](CC(=O)[O-])C1 22586848 343081944 /nfs/dbraw/zinc/08/19/44/343081944.db2.gz KOKQHWWFKGJYCZ-SSDOTTSWSA-N 0 0 172.228 -0.293 50 0 ABAARN CNC(=O)CCCn1cc(N)cn1 22688847 343082307 /nfs/dbraw/zinc/08/23/07/343082307.db2.gz JOQDEWDSRGYFTN-UHFFFAOYSA-N 0 0 182.227 -0.009 50 0 ABAARN CN1CCN(C(=O)[C@@H]2CCCO2)CC1 23379508 343083407 /nfs/dbraw/zinc/08/34/07/343083407.db2.gz ZSHARPJAQXGCMB-VIFPVBQESA-N 0 0 198.266 -0.061 50 0 in-vitro ABAARN O=C1NCCCC[C@@H]1CO 23703320 343083927 /nfs/dbraw/zinc/08/39/27/343083927.db2.gz IUQLVHINRWUEGT-ZCFIWIBFSA-N 0 0 143.186 -0.105 50 0 ABAARN CN1CCN(C(=O)[C@H]2CCCO2)CC1 23379509 343083972 /nfs/dbraw/zinc/08/39/72/343083972.db2.gz ZSHARPJAQXGCMB-SECBINFHSA-N 0 0 198.266 -0.061 50 0 in-vitro ABAARN CC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] 27647385 343091084 /nfs/dbraw/zinc/09/10/84/343091084.db2.gz SZFTXLCIIZILGB-RFZPGFLSSA-N 0 0 174.200 -0.687 50 0 ABAARN CCn1ncc(C(=O)NC)c1N 29865938 343092742 /nfs/dbraw/zinc/09/27/42/343092742.db2.gz BLZNWFKLYACPNF-UHFFFAOYSA-N 0 0 168.200 -0.155 50 0 in-vitro ABAARN CC(C)OC[C@H]([NH3+])C(=O)[O-] 32191165 343100666 /nfs/dbraw/zinc/10/06/66/343100666.db2.gz RWPNRIDPFQODSJ-YFKPBYRVSA-N 0 0 147.174 -0.177 50 0 in-vitro ABAARN C[C@](N)(C(N)=O)C(F)(F)F 33961446 343108688 /nfs/dbraw/zinc/10/86/88/343108688.db2.gz DBXWPZVBJVSGEE-VKHMYHEASA-N 0 0 156.107 -0.249 50 0 in-vitro ABAARN C[C@H](CO)n1cncn1 33414652 343104600 /nfs/dbraw/zinc/10/46/00/343104600.db2.gz DOCGNFWFMFMJGR-RXMQYKEDSA-N 0 0 127.147 -0.169 50 0 in-vitro ABAARN OC[C@H]1C[C@H]1CO 34255811 343114880 /nfs/dbraw/zinc/11/48/80/343114880.db2.gz SWXDNKVUVKMURJ-SYDPRGILSA-N 0 0 102.133 -0.393 50 0 ABAARN CN1C[C@H](CO)OC1=O 34301315 343116067 /nfs/dbraw/zinc/11/60/67/343116067.db2.gz NOGODPXRSZBASZ-SCSAIBSYSA-N 0 0 131.131 -0.571 50 0 in-vitro ABAARN CC(C)[C@H]([NH3+])[C@H](O)C(=O)[O-] 34306966 343116074 /nfs/dbraw/zinc/11/60/74/343116074.db2.gz GOFAZNNHAIDEBD-WHFBIAKZSA-N 0 0 147.174 -0.585 50 0 ABAARN CC(C)[C@@H]([NH3+])[C@@H](O)C(=O)[O-] 34306969 343116392 /nfs/dbraw/zinc/11/63/92/343116392.db2.gz GOFAZNNHAIDEBD-RFZPGFLSSA-N 0 0 147.174 -0.585 50 0 ABAARN CCCCO[C@H]1NC(=O)NC1=O 34310504 343116396 /nfs/dbraw/zinc/11/63/96/343116396.db2.gz WGPCENSZJMNIQD-ZCFIWIBFSA-N 0 0 172.184 -0.031 50 0 ABAARN CN1CC(=O)CC1=O 34265013 343114973 /nfs/dbraw/zinc/11/49/73/343114973.db2.gz LVXMNKXQKQCYAH-UHFFFAOYSA-N 0 0 113.116 -0.582 50 0 in-vitro ABAARN CCc1n[nH]c(=O)o1 34283408 343115815 /nfs/dbraw/zinc/11/58/15/343115815.db2.gz FOOOCOAXYKESPO-UHFFFAOYSA-N 0 0 114.104 -0.075 50 0 in-vitro ABAARN CC1(C)C[C@@H](CO)NC1=O 34742090 343124457 /nfs/dbraw/zinc/12/44/57/343124457.db2.gz LAPMHIATPBRNHT-YFKPBYRVSA-N 0 0 143.186 -0.107 50 0 ABAARN Cc1nn(C)c(=O)cc1O 35287401 343131919 /nfs/dbraw/zinc/13/19/19/343131919.db2.gz KYKZWYYOWMTZNJ-UHFFFAOYSA-N 0 0 140.142 -0.206 50 0 in-vitro ABAARN CCCN(C)S(N)(=O)=O 37098745 343159789 /nfs/dbraw/zinc/15/97/89/343159789.db2.gz ONCMCWYFMOGPKU-UHFFFAOYSA-N 0 0 152.219 -0.468 50 0 in-vitro ABAARN CCOC(=O)CCS(N)(=O)=O 38136970 343185738 /nfs/dbraw/zinc/18/57/38/343185738.db2.gz AQSWSZYGEZXRFQ-UHFFFAOYSA-N 0 0 181.213 -0.772 50 0 ABAARN C[C@H](O)CN1CCNC1=O 38809938 343190566 /nfs/dbraw/zinc/19/05/66/343190566.db2.gz HEBUQYLWIJUFTB-YFKPBYRVSA-N 0 0 144.174 -0.608 50 0 ABAARN CCC(=O)N1CCNC(=O)C1 39113558 343200006 /nfs/dbraw/zinc/20/00/06/343200006.db2.gz HQUGNUJTASFXAK-UHFFFAOYSA-N 0 0 156.185 -0.645 50 0 ABAARN C[C@]1(C(=O)[O-])C[C@H](O)C[NH2+]1 39065775 343195810 /nfs/dbraw/zinc/19/58/10/343195810.db2.gz IWARIVJLIISIED-UJURSFKZSA-N 0 0 145.158 -0.816 50 0 ABAARN CN(C)C(=O)n1nccc1N 39064925 343195833 /nfs/dbraw/zinc/19/58/33/343195833.db2.gz NVRRJNXNZXQRNG-UHFFFAOYSA-N 0 0 154.173 -0.005 50 0 in-vitro ABAARN C[C@@]1(C(=O)[O-])C[C@@H](O)C[NH2+]1 39072830 343196314 /nfs/dbraw/zinc/19/63/14/343196314.db2.gz IWARIVJLIISIED-XINAWCOVSA-N 0 0 145.158 -0.816 50 0 ABAARN C[C@H](O)c1nnnn1C 39068331 343196344 /nfs/dbraw/zinc/19/63/44/343196344.db2.gz NKSODCMVNIIIEN-VKHMYHEASA-N 0 0 128.135 -0.737 50 0 in-vitro ABAARN C[C@H](O)c1nncn1C 39068255 343196358 /nfs/dbraw/zinc/19/63/58/343196358.db2.gz XUXZADKOOVYNBX-BYPYZUCNSA-N 0 0 127.147 -0.132 50 0 ABAARN CNc1nc(O)cs1 39134646 343203852 /nfs/dbraw/zinc/20/38/52/343203852.db2.gz DDHGVUYPMIUDTI-UHFFFAOYSA-N 0 0 130.172 -0.165 50 0 in-vitro ABAARN C[C@@H](NC(=O)c1cccnc1)C(N)=O 39212482 343206512 /nfs/dbraw/zinc/20/65/12/343206512.db2.gz UKCNXKBVZXBLBD-ZCFIWIBFSA-N 0 0 193.206 -0.315 50 0 ABAARN CN(C)NS(C)(=O)=O 39215845 343206519 /nfs/dbraw/zinc/20/65/19/343206519.db2.gz WLALJXKEQBZWMD-UHFFFAOYSA-N 0 0 138.192 -0.988 50 0 ABAARN Cc1cc(CN2CCNC(=O)C2)no1 39978744 343214966 /nfs/dbraw/zinc/21/49/66/343214966.db2.gz FIFCAWOJHIIKDA-UHFFFAOYSA-N 0 0 195.222 -0.085 50 0 ABAARN CNC(=O)CN1CCOCC1 41363560 343233744 /nfs/dbraw/zinc/23/37/44/343233744.db2.gz UBGWYKSEGWKKFU-UHFFFAOYSA-N 0 0 158.201 -0.935 50 0 ABAARN CC[C@@H](CO)[NH2+][C@@H](C)C(=O)[O-] 43626966 343256984 /nfs/dbraw/zinc/25/69/84/343256984.db2.gz PEAKGWQZHHQCEC-WDSKDSINSA-N 0 0 161.201 -0.180 50 0 ABAARN CC[C@@H](CO)[NH2+][C@H](C)C(=O)[O-] 43626970 343256987 /nfs/dbraw/zinc/25/69/87/343256987.db2.gz PEAKGWQZHHQCEC-RITPCOANSA-N 0 0 161.201 -0.180 50 0 ABAARN CC1(C)C[NH2+][C@@H](C(=O)[O-])CO1 44138058 343261473 /nfs/dbraw/zinc/26/14/73/343261473.db2.gz GNGXTWQIBWAVCJ-RXMQYKEDSA-N 0 0 159.185 -0.162 50 0 in-vitro ABAARN C[C@H](NN)c1cnn(C)c1 44500861 343267318 /nfs/dbraw/zinc/26/73/18/343267318.db2.gz DHSZLCWKBUWQIU-YFKPBYRVSA-N 0 0 140.190 -0.056 50 0 in-vitro ABAARN CN(C)C[C@](C)([NH3+])C(=O)[O-] 45232193 343271805 /nfs/dbraw/zinc/27/18/05/343271805.db2.gz OBUDYEHHRACEGN-LURJTMIESA-N 0 0 146.190 -0.650 50 0 ABAARN Cc1cc(C)n(C[C@@H]([NH3+])C(=O)[O-])n1 45433649 343271903 /nfs/dbraw/zinc/27/19/03/343271903.db2.gz OGCOTCIFUYQEAM-SSDOTTSWSA-N 0 0 183.211 -0.088 50 0 in-vitro ABAARN Cc1[nH]c(=O)c(C(N)=O)c(C)c1N 49584967 343276217 /nfs/dbraw/zinc/27/62/17/343276217.db2.gz NRWLIKUNUBFPJR-UHFFFAOYSA-N 0 0 181.195 -0.327 50 0 in-vitro ABAARN C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](O)C1 49934104 343277357 /nfs/dbraw/zinc/27/73/57/343277357.db2.gz GSVZGNGETOPZSR-RQJHMYQMSA-N 0 0 173.212 -0.084 50 0 in-vitro ABAARN CCn1cc(S(N)(=O)=O)nc1C 50265586 343280676 /nfs/dbraw/zinc/28/06/76/343280676.db2.gz YFIXEAFAGVOPQT-UHFFFAOYSA-N 0 0 189.240 -0.141 50 0 in-vitro ABAARN CC[C@@H](O)C(N)=O 50977090 343287540 /nfs/dbraw/zinc/28/75/40/343287540.db2.gz UUXHICUVBOTXQS-GSVOUGTGSA-N 0 0 103.121 -0.757 50 0 in-vitro ABAARN C[C@H]1C[NH2+]CCN1CC(=O)[O-] 54374333 343322249 /nfs/dbraw/zinc/32/22/49/343322249.db2.gz HNWNQKQJDHVAPO-LURJTMIESA-N 0 0 158.201 -0.635 50 0 ABAARN CC[C@H]1CN(CC(N)=O)CCO1 55481811 343336067 /nfs/dbraw/zinc/33/60/67/343336067.db2.gz GMIXQSYWMPDTOT-ZETCQYMHSA-N 0 0 172.228 -0.418 50 0 ABAARN O=C(c1ncccn1)N1CCOCC1 56906692 343336096 /nfs/dbraw/zinc/33/60/96/343336096.db2.gz TWUZPWPIUCHLCA-UHFFFAOYSA-N 0 0 193.206 -0.051 50 0 ABAARN CNC(=O)c1cnc(C)[nH]c1=O 57218558 343336773 /nfs/dbraw/zinc/33/67/73/343336773.db2.gz CLUYKDHIMYCZND-UHFFFAOYSA-N 0 0 167.168 -0.562 50 0 in-vitro ABAARN CC1(C)NCCOC1=O 57403686 343337178 /nfs/dbraw/zinc/33/71/78/343337178.db2.gz RUGSRSYEULHSDC-UHFFFAOYSA-N 0 0 129.159 -0.089 50 0 ABAARN CC(C)NC(=O)c1nc(N)n[nH]1 55163864 343334483 /nfs/dbraw/zinc/33/44/83/343334483.db2.gz ISBAIMTWACNDFD-UHFFFAOYSA-N 0 0 169.188 -0.475 50 0 ABAARN CN(C)C(=O)CN1CSCC1=O 58420258 343339777 /nfs/dbraw/zinc/33/97/77/343339777.db2.gz JORGYNDOMPQOTH-UHFFFAOYSA-N 0 0 188.252 -0.393 50 0 ABAARN COC(=O)[C@]1(N)CCCOC1 70016036 343466596 /nfs/dbraw/zinc/46/65/96/343466596.db2.gz RJIKNLGXPWRDKF-ZETCQYMHSA-N 0 0 159.185 -0.333 50 0 ABAARN O=C1NC(=O)[C@]2(CCCOC2)N1 70014702 343466603 /nfs/dbraw/zinc/46/66/03/343466603.db2.gz IRPHDQIHTXMWNA-SSDOTTSWSA-N 0 0 170.168 -0.625 50 0 ABAARN CC(C)OC(=O)[C@@H]1CC(=O)N1 78044369 343581931 /nfs/dbraw/zinc/58/19/31/343581931.db2.gz VZCSKYOOXXZEEF-YFKPBYRVSA-N 0 0 157.169 -0.174 50 0 ABAARN C[C@H](CO)S(C)(=O)=O 79875083 343589812 /nfs/dbraw/zinc/58/98/12/343589812.db2.gz QCKUTCUIBQEELL-SCSAIBSYSA-N 0 0 138.188 -0.588 50 0 in-vitro ABAARN Cc1c([C@H]([NH3+])C(=O)[O-])cnn1C 82401556 343601358 /nfs/dbraw/zinc/60/13/58/343601358.db2.gz IXBXTYHVOPUUSF-LURJTMIESA-N 0 0 169.184 -0.187 50 0 in-vitro ABAARN [NH3+][C@@H](C(=O)[O-])[C@@H]1CCCCO1 84226415 343632726 /nfs/dbraw/zinc/63/27/26/343632726.db2.gz PDUNXALRJLMKMJ-NTSWFWBYSA-N 0 0 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C=CC(=O)N[C@@H]1CCCNC1=O 50397561 166156220 /nfs/dbraw/zinc/15/62/20/166156220.db2.gz YSFIYOWZDQPVLV-ZCFIWIBFSA-N 0 0 168.196 -0.433 50 0 ABAARN C=CC(=O)NC[C@H]1COCCO1 38061929 166156309 /nfs/dbraw/zinc/15/63/09/166156309.db2.gz WIIHCLWZHFCAPX-ZETCQYMHSA-N 0 0 171.196 -0.296 50 0 ABAARN C=CC(=O)NCCCO 35607194 166156705 /nfs/dbraw/zinc/15/67/05/166156705.db2.gz ZEMHQYNMVKDBFJ-UHFFFAOYSA-N 0 0 129.159 -0.329 50 0 in-vitro ABAARN C=CC(=O)NCNC(=O)C=C 1688365 166156762 /nfs/dbraw/zinc/15/67/62/166156762.db2.gz ZIUHHBKFKCYYJD-UHFFFAOYSA-N 0 0 154.169 -0.452 50 0 in-vitro ABAARN C=CC(=O)NCCO 3650050 166156928 /nfs/dbraw/zinc/15/69/28/166156928.db2.gz UUORTJUPDJJXST-UHFFFAOYSA-N 0 0 115.132 -0.719 50 0 in-vitro ABAARN C=CC(=O)N[C@@H]1CCCCNC1=O 37004463 166157013 /nfs/dbraw/zinc/15/70/13/166157013.db2.gz DFMHDOGFSSQZEE-SSDOTTSWSA-N 0 0 182.223 -0.043 50 0 ABAARN C=CC(=O)N[C@H]1CCCNC1=O 50397562 166157427 /nfs/dbraw/zinc/15/74/27/166157427.db2.gz YSFIYOWZDQPVLV-LURJTMIESA-N 0 0 168.196 -0.433 50 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C=CS(=O)(=O)C[C@@H](C)C(N)=O 390938 166212212 /nfs/dbraw/zinc/21/22/12/166212212.db2.gz QMTPWVVMQXOMSH-RXMQYKEDSA-N 0 0 177.225 -0.334 50 0 ABAARN C=Cc1nc(N)nc(N)n1 2527978 166224490 /nfs/dbraw/zinc/22/44/90/166224490.db2.gz ZXLYUNPVVODNRE-UHFFFAOYSA-N 0 0 137.146 -0.321 50 0 in-vitro ABAARN C=Cn1cnnn1 22000920 166226441 /nfs/dbraw/zinc/22/64/41/166226441.db2.gz LUHYKUNBEOOKRR-UHFFFAOYSA-N 0 0 96.093 -0.226 50 0 ABAARN CC(=O)C(N)(C(C)=O)C(C)=O 25559862 166234536 /nfs/dbraw/zinc/23/45/36/166234536.db2.gz SJEIKIRTIMYXFR-UHFFFAOYSA-N 0 0 157.169 -0.549 50 0 ABAARN CC(=O)C(N)=S 88189482 166235585 /nfs/dbraw/zinc/23/55/85/166235585.db2.gz CUDPUYMADCMXBY-UHFFFAOYSA-N 0 0 103.146 -0.139 50 0 in-vitro ABAARN CC(=O)C(N)=C(C)O 1570956 166235748 /nfs/dbraw/zinc/23/57/48/166235748.db2.gz ZXZGYOVCGCPMMH-UHFFFAOYSA-N 0 0 115.132 -0.508 50 0 ABAARN CC(=O)C=O 1532681 166237245 /nfs/dbraw/zinc/23/72/45/166237245.db2.gz AIJULSRZWUXGPQ-UHFFFAOYSA-N 0 0 72.063 -0.226 50 0 endogenous,in-man ABAARN CC(=O)CC(=O)NCCO 2169953 166238565 /nfs/dbraw/zinc/23/85/65/166238565.db2.gz CYLHYHWFVOHKMK-UHFFFAOYSA-N 0 0 145.158 -0.926 50 0 in-vitro ABAARN CC(=O)CC(=O)NC(C)=O 1386441 166238847 /nfs/dbraw/zinc/23/88/47/166238847.db2.gz IZOZBUJRWPPEBT-UHFFFAOYSA-N 0 0 143.142 -0.372 50 0 ABAARN CC(=O)CC(=O)N1CCOCC1 61072 166239309 /nfs/dbraw/zinc/23/93/09/166239309.db2.gz RKPILPRSNWEZJV-UHFFFAOYSA-N 0 0 171.196 -0.176 50 0 in-vitro ABAARN CC(=O)CC(N)=O 900795 166239311 /nfs/dbraw/zinc/23/93/11/166239311.db2.gz GCPWJFKTWGFEHH-UHFFFAOYSA-N 0 0 101.105 -0.549 50 0 in-vitro ABAARN CC(=O)CC(=O)OCCO 5159469 166239405 /nfs/dbraw/zinc/23/94/05/166239405.db2.gz HBVWZQCLPFPSCF-UHFFFAOYSA-N 0 0 146.142 -0.499 50 0 ABAARN CC(=O)CC(=O)N[C@@H]1CCOC1=O 34604400 166239447 /nfs/dbraw/zinc/23/94/47/166239447.db2.gz FIHPLICEAUNEFV-ZCFIWIBFSA-N 0 0 185.179 -0.603 50 0 ABAARN CC(=O)CC(=O)N[C@H]1CCOC1=O 34604402 166240233 /nfs/dbraw/zinc/24/02/33/166240233.db2.gz FIHPLICEAUNEFV-LURJTMIESA-N 0 0 185.179 -0.603 50 0 ABAARN CC(=O)CCO 1672523 166241343 /nfs/dbraw/zinc/24/13/43/166241343.db2.gz LVSQXDHWDCMMRJ-UHFFFAOYSA-N 0 0 88.106 -0.042 50 0 in-vivo ABAARN CC(=O)CC[C@H]([NH3+])C(=O)[O-] 895890 166242096 /nfs/dbraw/zinc/24/20/96/166242096.db2.gz KSIJECNNZVKMJG-YFKPBYRVSA-N 0 0 145.158 -0.233 50 0 in-vivo ABAARN CC(=O)CC[C@@H]([NH3+])C(=O)[O-] 895892 166242124 /nfs/dbraw/zinc/24/21/24/166242124.db2.gz KSIJECNNZVKMJG-RXMQYKEDSA-N 0 0 145.158 -0.233 50 0 in-vivo ABAARN CC(=O)CO 895664 166243745 /nfs/dbraw/zinc/24/37/45/166243745.db2.gz XLSMFKSTNGKWQX-UHFFFAOYSA-N 0 0 74.079 -0.432 50 0 endogenous,in-man ABAARN CC(=O)CN1CCOCC1 19092639 166244516 /nfs/dbraw/zinc/24/45/16/166244516.db2.gz LOBSVGRXQAHJDT-UHFFFAOYSA-N 0 0 143.186 -0.092 50 0 in-vitro ABAARN CC(=O)CN(C(C)=O)C(C)=O 39198676 166244651 /nfs/dbraw/zinc/24/46/51/166244651.db2.gz GKOFSANZTWTSKC-UHFFFAOYSA-N 0 0 157.169 -0.030 50 0 in-vitro ABAARN CC(=O)CNC(C)=O 2528183 166245328 /nfs/dbraw/zinc/24/53/28/166245328.db2.gz SICIPBMLFSQZEQ-UHFFFAOYSA-N 0 0 115.132 -0.289 50 0 in-vitro ABAARN CC(=O)CN1C(=O)CCC1=O 1235131 166245387 /nfs/dbraw/zinc/24/53/87/166245387.db2.gz ZBGHJSWEZULLMG-UHFFFAOYSA-N 0 0 155.153 -0.276 50 0 in-vitro ABAARN CC(=O)CS(C)(=O)=O 1667598 166245774 /nfs/dbraw/zinc/24/57/74/166245774.db2.gz NWEYGXQKFVGUFR-UHFFFAOYSA-N 0 0 136.172 -0.380 50 0 in-vitro ABAARN CC(=O)CS(=O)(=O)c1nc[nH]n1 20103681 166245999 /nfs/dbraw/zinc/24/59/99/166245999.db2.gz OYFHIRZWLFAYKB-UHFFFAOYSA-N 0 0 189.196 -0.833 50 0 ABAARN CC(=O)C[C@H]1CC(=O)N1 39068284 166246763 /nfs/dbraw/zinc/24/67/63/166246763.db2.gz MLNBNYADNDALRG-YFKPBYRVSA-N 0 0 127.143 -0.146 50 0 ABAARN CC(=O)Cn1cncn1 14987923 166249492 /nfs/dbraw/zinc/24/94/92/166249492.db2.gz HBAZRGCNSUQWNN-UHFFFAOYSA-N 0 0 125.131 -0.133 50 0 in-vitro ABAARN CC(=O)Cn1cnnn1 1094005 166249620 /nfs/dbraw/zinc/24/96/20/166249620.db2.gz WKAQFMJYDODWDD-UHFFFAOYSA-N 0 0 126.119 -0.738 50 0 ABAARN CC(=O)Cn1cnc2c(=O)[nH]nnc21 5799106 166250075 /nfs/dbraw/zinc/25/00/75/166250075.db2.gz QZUJDFTYNTVCJF-UHFFFAOYSA-N 0 0 193.166 -0.484 50 0 ABAARN CC(=O)N(C)[C@@H]1[C@@H]2CN3CC[C@@H](O2)[C@@H]13 20111820 166251166 /nfs/dbraw/zinc/25/11/66/166251166.db2.gz YIZSKLHCDNIMHK-RGOKHQFPSA-N 0 0 196.250 -0.311 50 0 biogenic ABAARN CC(=O)N(C)CCO 11638226 166251412 /nfs/dbraw/zinc/25/14/12/166251412.db2.gz OBSKGKGKPGOOTB-UHFFFAOYSA-N 0 0 117.148 -0.543 50 0 in-vitro ABAARN CC(=O)Cn1ncnn1 1235129 166251657 /nfs/dbraw/zinc/25/16/57/166251657.db2.gz MBQGOHNTRNKILW-UHFFFAOYSA-N 0 0 126.119 -0.738 50 0 ABAARN CC(=O)Cn1nnnc1C 49641 166252298 /nfs/dbraw/zinc/25/22/98/166252298.db2.gz FFWRGQVIKVECJY-UHFFFAOYSA-N 0 0 140.146 -0.429 50 0 ABAARN CC(=O)N(C)CC(=O)N(C)C 3650025 166252344 /nfs/dbraw/zinc/25/23/44/166252344.db2.gz FTCKNTYNBZIOBK-UHFFFAOYSA-N 0 0 158.201 -0.447 50 0 in-vitro ABAARN CC(=O)Cn1nc(C)oc1=O 22112812 166252395 /nfs/dbraw/zinc/25/23/95/166252395.db2.gz MODJGYGOTYUDBB-UHFFFAOYSA-N 0 0 156.141 -0.266 50 0 in-vitro ABAARN CC(=O)Cn1nnc(C)n1 1235130 166252421 /nfs/dbraw/zinc/25/24/21/166252421.db2.gz IZQDOVVZZNPJDJ-UHFFFAOYSA-N 0 0 140.146 -0.429 50 0 ABAARN CC(=O)N(C)[C@H]1CCS(=O)(=O)C1 5529206 166252650 /nfs/dbraw/zinc/25/26/50/166252650.db2.gz MUBRHMQSVKTZMT-ZETCQYMHSA-N 0 0 191.252 -0.348 50 0 ABAARN CC(=O)N(C)Cc1cc(N)n[nH]1 95642802 166252676 /nfs/dbraw/zinc/25/26/76/166252676.db2.gz WWFMCYNCEJMUQK-UHFFFAOYSA-N 0 0 168.200 -0.030 50 0 ABAARN CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 5529205 166252893 /nfs/dbraw/zinc/25/28/93/166252893.db2.gz MUBRHMQSVKTZMT-SSDOTTSWSA-N 0 0 191.252 -0.348 50 0 ABAARN CC(=O)N/C=C\[N+](=O)[O-] 82049781 166254605 /nfs/dbraw/zinc/25/46/05/166254605.db2.gz NVGBTRNGCZQAOH-IHWYPQMZSA-N 0 0 130.103 -0.130 50 0 ABAARN CC(=O)N1C(=O)CCC1=O 2560520 166255584 /nfs/dbraw/zinc/25/55/84/166255584.db2.gz RHLBOBPOIZROJX-UHFFFAOYSA-N 0 0 141.126 -0.318 50 0 ABAARN CC(=O)N1CC(c2nc(CN)no2)C1 169676241 166256922 /nfs/dbraw/zinc/25/69/22/166256922.db2.gz KKNCZTUEQDYLFI-UHFFFAOYSA-N 0 0 196.210 -0.526 50 0 ABAARN CC(=O)N1CCC(CNN)CC1 71792133 166256943 /nfs/dbraw/zinc/25/69/43/166256943.db2.gz ASRZUXYOMSFQRL-UHFFFAOYSA-N 0 0 171.244 -0.292 50 0 ABAARN CC(=O)N1CC(O)C1 34621547 166256956 /nfs/dbraw/zinc/25/69/56/166256956.db2.gz CSJAIVZAJZXEAW-UHFFFAOYSA-N 0 0 115.132 -0.791 50 0 ABAARN CC(=O)N1CCC(NN)CC1 98214181 166257466 /nfs/dbraw/zinc/25/74/66/166257466.db2.gz RTULKYOMYJBPTR-UHFFFAOYSA-N 0 0 157.217 -0.539 50 0 ABAARN CC(=O)N1CC(CO)C1 83138045 166257552 /nfs/dbraw/zinc/25/75/52/166257552.db2.gz KINXUALDMMDUBG-UHFFFAOYSA-N 0 0 129.159 -0.543 50 0 ABAARN CC(=O)N1CCC(N)=N1 368644 166257793 /nfs/dbraw/zinc/25/77/93/166257793.db2.gz ZAFHTFDIBVPWQM-UHFFFAOYSA-N 0 0 127.147 -0.489 50 0 ABAARN CC(=O)N1CCC(C(N)=O)CC1 36962564 166257939 /nfs/dbraw/zinc/25/79/39/166257939.db2.gz NWZYRRPOEASODK-UHFFFAOYSA-N 0 0 170.212 -0.270 50 0 in-vitro ABAARN CC(=O)N1CC(=O)C1 13375231 166258462 /nfs/dbraw/zinc/25/84/62/166258462.db2.gz XFHQLSZVGKALQW-UHFFFAOYSA-N 0 0 113.116 -0.582 50 0 ABAARN CC(=O)N1CCC(O)CC1 19780623 166258480 /nfs/dbraw/zinc/25/84/80/166258480.db2.gz KZPIFQYDCVCSDS-UHFFFAOYSA-N 0 0 143.186 -0.010 50 0 in-vitro ABAARN CC(=O)N1CC(=O)NC1=S 51183 166258533 /nfs/dbraw/zinc/25/85/33/166258533.db2.gz DDWXNUFFAFBJDG-UHFFFAOYSA-N 0 0 158.182 -0.750 50 0 ABAARN CC(=O)N1CCC(=O)C1 79436774 166259011 /nfs/dbraw/zinc/25/90/11/166259011.db2.gz QKDFXHZLODLGER-UHFFFAOYSA-N 0 0 127.143 -0.192 50 0 in-vitro ABAARN CC(=O)N1CCC[C@@H](O)C1 33414682 166259942 /nfs/dbraw/zinc/25/99/42/166259942.db2.gz HTFMTRPNNXNQRN-SSDOTTSWSA-N 0 0 143.186 -0.010 50 0 in-vitro ABAARN CC(=O)N1CCN(C=O)CC1 6295943 166260113 /nfs/dbraw/zinc/26/01/13/166260113.db2.gz LDZHPLRJXJLEQV-UHFFFAOYSA-N 0 0 156.185 -0.693 50 0 ABAARN CC(=O)N1CCC[C@@H]1C(N)=O 399356 166260783 /nfs/dbraw/zinc/26/07/83/166260783.db2.gz CXURPNUIYCJENH-ZCFIWIBFSA-N 0 0 156.185 -0.517 50 0 in-vitro ABAARN CC(=O)N1CCC[C@H]1C(N)=O 399355 166260788 /nfs/dbraw/zinc/26/07/88/166260788.db2.gz CXURPNUIYCJENH-LURJTMIESA-N 0 0 156.185 -0.517 50 0 in-vitro ABAARN CC(=O)N1CCNC(=O)CC1 59939376 166260801 /nfs/dbraw/zinc/26/08/01/166260801.db2.gz VBHHQCFPKDZJGQ-UHFFFAOYSA-N 0 0 156.185 -0.645 50 0 in-vitro ABAARN CC(=O)N1CCNC1=S 1470802 166260802 /nfs/dbraw/zinc/26/08/02/166260802.db2.gz XGAVQYNYNMJURR-UHFFFAOYSA-N 0 0 144.199 -0.277 50 0 ABAARN CC(=O)N1CCC[C@H](C(N)=O)C1 37387351 166260904 /nfs/dbraw/zinc/26/09/04/166260904.db2.gz MIFWTSLDLPGOCM-ZETCQYMHSA-N 0 0 170.212 -0.270 50 0 in-vitro ABAARN CC(=O)N1CC[NH+](CC(=O)[O-])CC1 2456625 166261643 /nfs/dbraw/zinc/26/16/43/166261643.db2.gz LOJWUWGLJZYAOE-UHFFFAOYSA-N 0 0 186.211 -0.765 50 0 in-vitro ABAARN CC(=O)N1CCN(C)CC1 20174575 166261701 /nfs/dbraw/zinc/26/17/01/166261701.db2.gz YSDBJKNOEWSFGA-UHFFFAOYSA-N 0 0 142.202 -0.220 50 0 in-vitro ABAARN CC(=O)N1CCN(C(C)=O)CC1 1671491 166261824 /nfs/dbraw/zinc/26/18/24/166261824.db2.gz NBQBICYRKOTWRR-UHFFFAOYSA-N 0 0 170.212 -0.303 50 0 in-vitro ABAARN CC(=O)N1CCC[C@H](O)C1 33414683 166261856 /nfs/dbraw/zinc/26/18/56/166261856.db2.gz HTFMTRPNNXNQRN-ZETCQYMHSA-N 0 0 143.186 -0.010 50 0 in-vitro ABAARN CC(=O)N1CCC[C@H]1CO 19781090 166261904 /nfs/dbraw/zinc/26/19/04/166261904.db2.gz VQNVOVAHJAHGQP-ZETCQYMHSA-N 0 0 143.186 -0.010 50 0 ABAARN CC(=O)N1CCNC1=O 236535 166261935 /nfs/dbraw/zinc/26/19/35/166261935.db2.gz JJWACYUTERPMBM-UHFFFAOYSA-N 0 0 128.131 -0.442 50 0 in-vitro ABAARN CC(=O)N1CCC[C@@H](C(N)=O)C1 37387353 166262042 /nfs/dbraw/zinc/26/20/42/166262042.db2.gz MIFWTSLDLPGOCM-SSDOTTSWSA-N 0 0 170.212 -0.270 50 0 in-vitro ABAARN CC(=O)N1CCN(CCO)CC1 20356070 166262089 /nfs/dbraw/zinc/26/20/89/166262089.db2.gz MRGOMLFEVPNISR-UHFFFAOYSA-N 0 0 172.228 -0.857 50 0 in-vitro ABAARN CC(=O)N1CCOCC1 404270 166263380 /nfs/dbraw/zinc/26/33/80/166263380.db2.gz KYWXRBNOYGGPIZ-UHFFFAOYSA-N 0 0 129.159 -0.135 50 0 in-vitro ABAARN CC(=O)N1CC[C@H](O)C1 42684310 166264383 /nfs/dbraw/zinc/26/43/83/166264383.db2.gz ODHQVFPGHQBQSY-LURJTMIESA-N 0 0 129.159 -0.401 50 0 in-vitro ABAARN CC(=O)N1CC[C@@H](CO)C1 51884066 166264525 /nfs/dbraw/zinc/26/45/25/166264525.db2.gz QZIPHPJTYHOXKM-SSDOTTSWSA-N 0 0 143.186 -0.153 50 0 in-vitro ABAARN CC(=O)N1CCc2c(nc[nH]c2=O)C1 98210295 166264587 /nfs/dbraw/zinc/26/45/87/166264587.db2.gz MJBLEBUIYYUFGR-UHFFFAOYSA-N 0 0 193.206 -0.326 50 0 in-vitro ABAARN CC(=O)N1CC[C@H](CO)C1 51884065 166264670 /nfs/dbraw/zinc/26/46/70/166264670.db2.gz QZIPHPJTYHOXKM-ZETCQYMHSA-N 0 0 143.186 -0.153 50 0 in-vitro ABAARN CC(=O)N1CC[C@@H](O)C1 38948624 166265080 /nfs/dbraw/zinc/26/50/80/166265080.db2.gz ODHQVFPGHQBQSY-ZCFIWIBFSA-N 0 0 129.159 -0.401 50 0 in-vitro ABAARN CC(=O)N1CCS(=O)(=O)CC1 34770996 166265343 /nfs/dbraw/zinc/26/53/43/166265343.db2.gz ZIXYYCBQOVEADB-UHFFFAOYSA-N 0 0 177.225 -0.737 50 0 ABAARN CC(=O)N1CSC(N)=N1 39069778 166267288 /nfs/dbraw/zinc/26/72/88/166267288.db2.gz UZFFALRETNPGBN-UHFFFAOYSA-N 0 0 145.187 -0.231 50 0 in-vitro ABAARN CC(=O)NC(C)=O 5132336 166268163 /nfs/dbraw/zinc/26/81/63/166268163.db2.gz ZSBDPRIWBYHIAF-UHFFFAOYSA-N 0 0 101.105 -0.331 50 0 in-vitro ABAARN CC(=O)NC(=O)c1cnccn1 5855501 166268317 /nfs/dbraw/zinc/26/83/17/166268317.db2.gz IANHBWVGXBMRAW-UHFFFAOYSA-N 0 0 165.152 -0.247 50 0 ABAARN CC(=O)NC(C)(C)CO 32005382 166268350 /nfs/dbraw/zinc/26/83/50/166268350.db2.gz WSEURCHZECZCGQ-UHFFFAOYSA-N 0 0 131.175 -0.107 50 0 ABAARN CC(=O)NC(N)=S 1683658 166269024 /nfs/dbraw/zinc/26/90/24/166269024.db2.gz IPCRBOOJBPETMF-UHFFFAOYSA-N 0 0 118.161 -0.634 50 0 in-vitro ABAARN CC(=O)NC(C)NC(C)=O 400151 166269775 /nfs/dbraw/zinc/26/97/75/166269775.db2.gz SJSZBOAQWPKFMU-UHFFFAOYSA-N 0 0 144.174 -0.395 50 0 ABAARN CC(=O)NC(N)=O 1641140 166270129 /nfs/dbraw/zinc/27/01/29/166270129.db2.gz GKRZNOGGALENQJ-UHFFFAOYSA-N 0 0 102.093 -0.799 50 0 ABAARN CC(=O)NCC(=O)N(C)C 34627799 166270172 /nfs/dbraw/zinc/27/01/72/166270172.db2.gz ZRVISOPSRUBVQK-UHFFFAOYSA-N 0 0 144.174 -0.789 50 0 in-vitro ABAARN CC(=O)NC(=O)NC(C)=O 1505080 166270368 /nfs/dbraw/zinc/27/03/68/166270368.db2.gz UJQLDFMZDSDZEY-UHFFFAOYSA-N 0 0 144.130 -0.621 50 0 ABAARN CC(=O)NCCNC(C)=O 1596366 166271153 /nfs/dbraw/zinc/27/11/53/166271153.db2.gz WNYIBZHOMJZDKN-UHFFFAOYSA-N 0 0 144.174 -0.741 50 0 in-vitro ABAARN CC(=O)NCC(C)(C)O 36111220 166271453 /nfs/dbraw/zinc/27/14/53/166271453.db2.gz RGRIOLGATYDLCP-UHFFFAOYSA-N 0 0 131.175 -0.107 50 0 in-vitro ABAARN CC(=O)NCCCON 14986319 166271566 /nfs/dbraw/zinc/27/15/66/166271566.db2.gz QYTQOWKLVPZWRI-UHFFFAOYSA-N 0 0 132.163 -0.597 50 0 ABAARN CC(=O)NCCC[C@H]([NH3+])C(=O)[O-] 3650287 166271714 /nfs/dbraw/zinc/27/17/14/166271714.db2.gz SRXKAYJJGAAOBP-LURJTMIESA-N 0 0 174.200 -0.685 50 0 biogenic,in-vitro ABAARN CC(=O)NCCCO 2556034 166271758 /nfs/dbraw/zinc/27/17/58/166271758.db2.gz LEICDYOVJNQLTN-UHFFFAOYSA-N 0 0 117.148 -0.495 50 0 in-vitro ABAARN CC(=O)NCCN1CCOCC1 23379503 166271792 /nfs/dbraw/zinc/27/17/92/166271792.db2.gz XQAHCYRJQAZPQH-UHFFFAOYSA-N 0 0 172.228 -0.545 50 0 ABAARN CC(=O)NCC[NH2+]C(C)(C)C(=O)[O-] 41804374 166272351 /nfs/dbraw/zinc/27/23/51/166272351.db2.gz CFCUSUUKAGXMSC-UHFFFAOYSA-N 0 0 188.227 -0.425 50 0 biogenic ABAARN CC(=O)NCCCCO 19782787 166272847 /nfs/dbraw/zinc/27/28/47/166272847.db2.gz OLKOIWQNCSVBCU-UHFFFAOYSA-N 0 0 131.175 -0.105 50 0 in-vitro ABAARN CC(=O)NCCCN1CCOCC1 19868626 166272924 /nfs/dbraw/zinc/27/29/24/166272924.db2.gz QGIILGSIXGPYBP-UHFFFAOYSA-N 0 0 186.255 -0.155 50 0 ABAARN CC(=O)NCCCC[C@H]([NH3+])C(=O)[O-] 1529433 166273525 /nfs/dbraw/zinc/27/35/25/166273525.db2.gz DTERQYGMUDWYAZ-ZETCQYMHSA-N 0 0 188.227 -0.295 50 0 endogenous,in-man ABAARN CC(=O)NCC[S@@](C)=O 6658455 166274178 /nfs/dbraw/zinc/27/41/78/166274178.db2.gz FUAGVWWHSHFIRL-VIFPVBQESA-N 0 0 149.215 -0.499 50 0 ABAARN CC(=O)NCCO 1687364 166274304 /nfs/dbraw/zinc/27/43/04/166274304.db2.gz PVCJKHHOXFKFRP-UHFFFAOYSA-N 0 0 103.121 -0.885 50 0 in-vitro ABAARN CC(=O)NC[C@@H](C)O 17421168 166274353 /nfs/dbraw/zinc/27/43/53/166274353.db2.gz YKDZEZDQPMEHGB-SCSAIBSYSA-N 0 0 117.148 -0.497 50 0 ABAARN CC(=O)NC[C@H](C)O 1698106 166274372 /nfs/dbraw/zinc/27/43/72/166274372.db2.gz YKDZEZDQPMEHGB-BYPYZUCNSA-N 0 0 117.148 -0.497 50 0 ABAARN CC(=O)NCCOCCO 55476271 166274445 /nfs/dbraw/zinc/27/44/45/166274445.db2.gz DJDAFXBIBNKCBR-UHFFFAOYSA-N 0 0 147.174 -0.869 50 0 in-vitro ABAARN CC(=O)NCCOC(C)=O 4280499 166275477 /nfs/dbraw/zinc/27/54/77/166275477.db2.gz SKPWGBMKZNVXFF-UHFFFAOYSA-N 0 0 145.158 -0.314 50 0 ABAARN CC(=O)NCC[S@](C)=O 281148 166275484 /nfs/dbraw/zinc/27/54/84/166275484.db2.gz FUAGVWWHSHFIRL-SECBINFHSA-N 0 0 149.215 -0.499 50 0 ABAARN CC(=O)NCCON 32005349 166275629 /nfs/dbraw/zinc/27/56/29/166275629.db2.gz YMEZZCKDSCRCJQ-UHFFFAOYSA-N 0 0 118.136 -0.987 50 0 ABAARN CC(=O)NCO 1845925 166275663 /nfs/dbraw/zinc/27/56/63/166275663.db2.gz HWJHZLJIIWOTGZ-UHFFFAOYSA-N 0 0 89.094 -0.928 50 0 in-vitro ABAARN CC(=O)NCNC(C)=O 1509931 166275795 /nfs/dbraw/zinc/27/57/95/166275795.db2.gz RRSCVDMNAXVDSV-UHFFFAOYSA-N 0 0 130.147 -0.784 50 0 ABAARN CC(=O)NCSC[C@H]([NH3+])C(=O)[O-] 1806064 166275803 /nfs/dbraw/zinc/27/58/03/166275803.db2.gz QFQYGJMNIDGZSG-YFKPBYRVSA-N 0 0 192.240 -0.775 50 0 biogenic,in-vitro ABAARN CC(=O)NCSC[C@@H]([NH3+])C(=O)[O-] 1873116 166276226 /nfs/dbraw/zinc/27/62/26/166276226.db2.gz QFQYGJMNIDGZSG-RXMQYKEDSA-N 0 0 192.240 -0.775 50 0 in-vitro ABAARN CC(=O)NN1C(=O)CCC1=O 38292518 166277053 /nfs/dbraw/zinc/27/70/53/166277053.db2.gz QLYHYZURGVCHDC-UHFFFAOYSA-N 0 0 156.141 -0.814 50 0 ABAARN CC(=O)NCc1nc[nH]n1 38000253 166277351 /nfs/dbraw/zinc/27/73/51/166277351.db2.gz BANFHAYFSBVECK-UHFFFAOYSA-N 0 0 140.146 -0.559 50 0 ABAARN CC(=O)N[C@@H](C)C(=O)N(C)C 70223051 166278342 /nfs/dbraw/zinc/27/83/42/166278342.db2.gz RTLKLCHUVKNOPB-YFKPBYRVSA-N 0 0 158.201 -0.401 50 0 in-vitro ABAARN CC(=O)N[C@@H](C)CO 13357324 166278467 /nfs/dbraw/zinc/27/84/67/166278467.db2.gz LFVBTAFBWUVUHV-BYPYZUCNSA-N 0 0 117.148 -0.497 50 0 in-vitro ABAARN CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 5531506 166279239 /nfs/dbraw/zinc/27/92/39/166279239.db2.gz BWSCVFVKCHAXQF-ZETCQYMHSA-N 0 0 191.252 -0.300 50 0 ABAARN CC(=O)N[C@@H](CCC[NH3+])C(=O)[O-] 1532657 166279328 /nfs/dbraw/zinc/27/93/28/166279328.db2.gz JRLGPAXAGHMNOL-LURJTMIESA-N 0 0 174.200 -0.685 50 0 endogenous,in-man ABAARN CC(=O)N[C@@H]1C=CS(=O)(=O)C1 4831015 166279400 /nfs/dbraw/zinc/27/94/00/166279400.db2.gz DSBAHVAPNSAYLG-ZCFIWIBFSA-N 0 0 175.209 -0.567 50 0 ABAARN CC(=O)N[C@@H]1CCOC1=O 5492785 166279975 /nfs/dbraw/zinc/27/99/75/166279975.db2.gz XGSXMDQVYYCSDA-RXMQYKEDSA-N 0 0 143.142 -0.562 50 0 ABAARN CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] 1582457 166280674 /nfs/dbraw/zinc/28/06/74/166280674.db2.gz VEYYWZRYIYDQJM-ZETCQYMHSA-N 0 0 188.227 -0.295 50 0 endogenous,in-man ABAARN CC(=O)N[C@@H]1CCS(=O)(=O)C1 4154796 166280720 /nfs/dbraw/zinc/28/07/20/166280720.db2.gz ZCJFCJXAGKPMHF-ZCFIWIBFSA-N 0 0 177.225 -0.690 50 0 ABAARN CC(=O)N[C@H](C(N)=O)C(C)C 2572078 166281410 /nfs/dbraw/zinc/28/14/10/166281410.db2.gz WEHJKQHCMGQEEF-LURJTMIESA-N 0 0 158.201 -0.368 50 0 in-vitro ABAARN CC(=O)N[C@H](C)C(=O)N(C)C 70223053 166281431 /nfs/dbraw/zinc/28/14/31/166281431.db2.gz RTLKLCHUVKNOPB-RXMQYKEDSA-N 0 0 158.201 -0.401 50 0 in-vitro ABAARN CC(=O)N[C@H](CCCC[NH3+])C(=O)[O-] 3200634 166281455 /nfs/dbraw/zinc/28/14/55/166281455.db2.gz VEYYWZRYIYDQJM-SSDOTTSWSA-N 0 0 188.227 -0.295 50 0 endogenous,in-man ABAARN CC(=O)N[C@H]1C=CS(=O)(=O)C1 4831014 166281789 /nfs/dbraw/zinc/28/17/89/166281789.db2.gz DSBAHVAPNSAYLG-LURJTMIESA-N 0 0 175.209 -0.567 50 0 ABAARN CC(=O)N[C@H]1CCOC1=O 5663337 166281818 /nfs/dbraw/zinc/28/18/18/166281818.db2.gz XGSXMDQVYYCSDA-YFKPBYRVSA-N 0 0 143.142 -0.562 50 0 in-vitro ABAARN CC(=O)N[C@H]1CCS(=O)(=O)C1 4154797 166281941 /nfs/dbraw/zinc/28/19/41/166281941.db2.gz ZCJFCJXAGKPMHF-LURJTMIESA-N 0 0 177.225 -0.690 50 0 ABAARN CC(=O)N[C@H](C)CO 13357327 166282682 /nfs/dbraw/zinc/28/26/82/166282682.db2.gz LFVBTAFBWUVUHV-SCSAIBSYSA-N 0 0 117.148 -0.497 50 0 in-vitro ABAARN CC(=O)Nc1snnc1C(N)=O 1416889 166285194 /nfs/dbraw/zinc/28/51/94/166285194.db2.gz FVVQPLOMBRSNKJ-UHFFFAOYSA-N 0 0 186.196 -0.405 50 0 ABAARN CC(=O)Nc1nonc1N 1095780 166285716 /nfs/dbraw/zinc/28/57/16/166285716.db2.gz GVZQUWHSBVLLCC-UHFFFAOYSA-N 0 0 142.118 -0.390 50 0 in-vitro ABAARN CC(=O)Nc1ncnc2n[nH]nc12 4625431 166285766 /nfs/dbraw/zinc/28/57/66/166285766.db2.gz UUUJCLCPNOOWED-UHFFFAOYSA-N 0 0 178.155 -0.294 50 0 ABAARN CC(=O)Nc1cn(C)nc1C(N)=O 2730627 166285870 /nfs/dbraw/zinc/28/58/70/166285870.db2.gz YLUGKTFTXZTVNP-UHFFFAOYSA-N 0 0 182.183 -0.523 50 0 ABAARN CC(=O)Nc1nnnn1C 1236236 166285946 /nfs/dbraw/zinc/28/59/46/166285946.db2.gz DHTLDKJFDNEKCV-UHFFFAOYSA-N 0 0 141.134 -0.832 50 0 ABAARN CC(=O)Nc1nonc1C(N)=O 1052717 166286141 /nfs/dbraw/zinc/28/61/41/166286141.db2.gz WVMIGZNXQHAVDA-UHFFFAOYSA-N 0 0 170.128 -0.873 50 0 ABAARN CC(=O)Nc1nnc(CN)s1 58231096 166286636 /nfs/dbraw/zinc/28/66/36/166286636.db2.gz ZZLSFYUAQMMRDD-UHFFFAOYSA-N 0 0 172.213 -0.045 50 0 ABAARN CC(=O)Nn1c(C)nnc1C 39528 166286843 /nfs/dbraw/zinc/28/68/43/166286843.db2.gz QXEHROVAQPFVKV-UHFFFAOYSA-N 0 0 154.173 -0.015 50 0 ABAARN CC(=O)Nc1ncn(C(C)=O)n1 22781981 166286897 /nfs/dbraw/zinc/28/68/97/166286897.db2.gz ZHTHETMODYRKCQ-UHFFFAOYSA-N 0 0 168.156 -0.103 50 0 ABAARN CC(=O)Nc1nonc1NC(C)=O 1438254 166286908 /nfs/dbraw/zinc/28/69/08/166286908.db2.gz FNERVSMMDXMONM-UHFFFAOYSA-N 0 0 184.155 -0.014 50 0 ABAARN CC(=O)Nc1nc(N)n[nH]1 5170524 166287082 /nfs/dbraw/zinc/28/70/82/166287082.db2.gz AVOUZJMBBMFBNB-UHFFFAOYSA-N 0 0 141.134 -0.655 50 0 in-vitro ABAARN CC(=O)OC[C@H](CO)OC(C)=O 1640853 166288038 /nfs/dbraw/zinc/28/80/38/166288038.db2.gz UXDDRFCJKNROTO-ZETCQYMHSA-N 0 0 176.168 -0.527 50 0 endogenous,in-man ABAARN CC(=O)OCCn1ccc(=O)[nH]c1=O 2494940 166288666 /nfs/dbraw/zinc/28/86/66/166288666.db2.gz SNXQZJMMWGGAEQ-UHFFFAOYSA-N 0 0 198.178 -0.900 50 0 ABAARN CC(=O)OC[C@@H](CO)OC(C)=O 2015944 166289411 /nfs/dbraw/zinc/28/94/11/166289411.db2.gz UXDDRFCJKNROTO-SSDOTTSWSA-N 0 0 176.168 -0.527 50 0 endogenous,in-man ABAARN CC(=O)O[C@@H]1CCNC1=O 95933659 166290546 /nfs/dbraw/zinc/29/05/46/166290546.db2.gz KBIUKOHCESPDKY-RXMQYKEDSA-N 0 0 143.142 -0.562 50 0 ABAARN CC(=O)O[C@@H]1CC(=O)N1 4521093 166290633 /nfs/dbraw/zinc/29/06/33/166290633.db2.gz OEYMQQDJCUHKQS-RXMQYKEDSA-N 0 0 129.115 -0.605 50 0 in-vitro ABAARN CC(=O)O[C@@H]1CCS(=O)(=O)C1 4110761 166291305 /nfs/dbraw/zinc/29/13/05/166291305.db2.gz UTZUEMAOIISGJH-ZCFIWIBFSA-N 0 0 178.209 -0.263 50 0 ABAARN CC(=O)O[C@H]1CCS(=O)(=O)C1 4110762 166292147 /nfs/dbraw/zinc/29/21/47/166292147.db2.gz UTZUEMAOIISGJH-LURJTMIESA-N 0 0 178.209 -0.263 50 0 ABAARN CC(=O)O[C@H]1CC(=O)N1 4521094 166292992 /nfs/dbraw/zinc/29/29/92/166292992.db2.gz OEYMQQDJCUHKQS-YFKPBYRVSA-N 0 0 129.115 -0.605 50 0 in-vitro ABAARN CC(=O)O[C@H](C)[C@H]([NH3+])C(=O)[O-] 2556509 166293196 /nfs/dbraw/zinc/29/31/96/166293196.db2.gz GOVSRIMJZNIFHS-WUJLRWPWSA-N 0 0 161.157 -0.650 50 0 in-vitro ABAARN CC(=O)O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 34534387 166293279 /nfs/dbraw/zinc/29/32/79/166293279.db2.gz ASUQMWUAFHPXOG-ULAWRXDQSA-N 0 0 188.179 -0.923 50 0 in-vitro ABAARN CC(=O)O[C@H]1CCNC1=O 95933660 166293887 /nfs/dbraw/zinc/29/38/87/166293887.db2.gz KBIUKOHCESPDKY-YFKPBYRVSA-N 0 0 143.142 -0.562 50 0 ABAARN CC(=O)[C@@H](C)O 895240 166298224 /nfs/dbraw/zinc/29/82/24/166298224.db2.gz ROWKJAVDOGWPAT-GSVOUGTGSA-N 0 0 88.106 -0.044 50 0 in-man,metabolite ABAARN CC(=O)[C@@H]1COCCO1 75772367 166300546 /nfs/dbraw/zinc/30/05/46/166300546.db2.gz UBUGZBNRJIFIRK-LURJTMIESA-N 0 0 130.143 -0.009 50 0 ABAARN CC(=O)[C@@H]1CO1 1579994 166301145 /nfs/dbraw/zinc/30/11/45/166301145.db2.gz YBWJKTAELMMCHQ-BYPYZUCNSA-N 0 0 86.090 -0.026 50 0 ABAARN CC(=O)C1=C(O)C(=O)OC1 101369926 166301378 /nfs/dbraw/zinc/30/13/78/166301378.db2.gz NILJTCCLWYQQST-BYPYZUCNSA-N 0 0 142.110 -0.683 50 0 ABAARN CC(=O)[C@@H]1CNC(=S)N[C@]1(C)O 119014 166301612 /nfs/dbraw/zinc/30/16/12/166301612.db2.gz UTESIUDPKAPEEX-CAHLUQPWSA-N 0 0 188.252 -0.622 50 0 ABAARN CC(=O)[C@@H]1CNC(=S)N[C@@]1(C)O 119019 166302606 /nfs/dbraw/zinc/30/26/06/166302606.db2.gz UTESIUDPKAPEEX-FSPLSTOPSA-N 0 0 188.252 -0.622 50 0 ABAARN CC(=O)[C@@](C)(O)[C@](C)(O)C(C)=O 62718553 166302986 /nfs/dbraw/zinc/30/29/86/166302986.db2.gz MIMOQFCANZKFPQ-HTQZYQBOSA-N 0 0 174.196 -0.334 50 0 ABAARN CC(=O)[C@@](C)(O)[C@@](C)(O)C(C)=O 62718550 166303867 /nfs/dbraw/zinc/30/38/67/166303867.db2.gz MIMOQFCANZKFPQ-OCAPTIKFSA-N 0 0 174.196 -0.334 50 0 ABAARN CC(=O)[C@@]1(O)CCOC1=O 39069411 166304311 /nfs/dbraw/zinc/30/43/11/166304311.db2.gz NJYOVYMMNYMEAN-LURJTMIESA-N 0 0 144.126 -0.747 50 0 ABAARN CC(=O)[C@H](C)O 895238 166306371 /nfs/dbraw/zinc/30/63/71/166306371.db2.gz ROWKJAVDOGWPAT-VKHMYHEASA-N 0 0 88.106 -0.044 50 0 in-man,metabolite ABAARN CC(=O)[C@H]1CNC(=S)N[C@@]1(C)O 119016 166310853 /nfs/dbraw/zinc/31/08/53/166310853.db2.gz UTESIUDPKAPEEX-VDTYLAMSSA-N 0 0 188.252 -0.622 50 0 ABAARN CC(=O)C1=C(O)C(=O)OC1 101369928 166311404 /nfs/dbraw/zinc/31/14/04/166311404.db2.gz NILJTCCLWYQQST-SCSAIBSYSA-N 0 0 142.110 -0.683 50 0 ABAARN CC(=O)[C@H]1CNC(=S)N[C@]1(C)O 119009 166311729 /nfs/dbraw/zinc/31/17/29/166311729.db2.gz UTESIUDPKAPEEX-IYSWYEEDSA-N 0 0 188.252 -0.622 50 0 ABAARN CC(=O)[C@](C)(O)[C@@](C)(O)C(C)=O 62718555 166312049 /nfs/dbraw/zinc/31/20/49/166312049.db2.gz MIMOQFCANZKFPQ-YUMQZZPRSA-N 0 0 174.196 -0.334 50 0 ABAARN CC(=O)[C@H]1CO1 2037872 166312297 /nfs/dbraw/zinc/31/22/97/166312297.db2.gz YBWJKTAELMMCHQ-SCSAIBSYSA-N 0 0 86.090 -0.026 50 0 ABAARN CC(=O)[C@H]1COCCO1 75772369 166312472 /nfs/dbraw/zinc/31/24/72/166312472.db2.gz UBUGZBNRJIFIRK-ZCFIWIBFSA-N 0 0 130.143 -0.009 50 0 ABAARN CC(=O)[C@]1(O)CCOC1=O 39069410 166313401 /nfs/dbraw/zinc/31/34/01/166313401.db2.gz NJYOVYMMNYMEAN-ZCFIWIBFSA-N 0 0 144.126 -0.747 50 0 ABAARN CC(=O)c1c(N)nc2n(c1=O)CCC2 525834 166314315 /nfs/dbraw/zinc/31/43/15/166314315.db2.gz IBHXMSWJALWNIG-UHFFFAOYSA-N 0 0 193.206 -0.026 50 0 biogenic ABAARN CC(=O)c1c(C)[nH]c(=O)[nH]c1=O 4218720 166314985 /nfs/dbraw/zinc/31/49/85/166314985.db2.gz YVGRMDHVDOHDAF-UHFFFAOYSA-N 0 0 168.152 -0.426 50 0 in-vitro ABAARN CC(=O)c1c[nH]c(=O)n(C)c1=O 74941963 166315851 /nfs/dbraw/zinc/31/58/51/166315851.db2.gz XPMBJDVXFAFVRP-UHFFFAOYSA-N 0 0 168.152 -0.724 50 0 ABAARN CC(=O)c1cc(=O)[nH]c(=O)[nH]1 1679940 166316834 /nfs/dbraw/zinc/31/68/34/166316834.db2.gz CKJBKWWHBKLNPB-UHFFFAOYSA-N 0 0 154.125 -0.734 50 0 ABAARN CC(=O)c1c[nH]c(=O)[nH]c1=O 2517158 166317498 /nfs/dbraw/zinc/31/74/98/166317498.db2.gz YNYDWEIQSDFDLK-UHFFFAOYSA-N 0 0 154.125 -0.734 50 0 biogenic,in-vitro ABAARN CC(=O)c1c[nH]c2ncnn2c1=O 105886311 166317677 /nfs/dbraw/zinc/31/76/77/166317677.db2.gz RSYRHBAGSODCHD-UHFFFAOYSA-N 0 0 178.151 -0.380 50 0 ABAARN CC(=O)c1c[nH]c(=O)cn1 95093490 166317848 /nfs/dbraw/zinc/31/78/48/166317848.db2.gz QKRGMTSGTKSZHX-UHFFFAOYSA-N 0 0 138.126 -0.028 50 0 ABAARN CC(=O)c1cc(C(N)=O)c(=O)[nH]c1C 170381 166317947 /nfs/dbraw/zinc/31/79/47/166317947.db2.gz OHAQWEZPEZJQRK-UHFFFAOYSA-N 0 0 194.190 -0.015 50 0 ABAARN CC(=O)c1ccc(=O)[nH]n1 82447437 166321874 /nfs/dbraw/zinc/32/18/74/166321874.db2.gz IVSOWLPWNPWQOU-UHFFFAOYSA-N 0 0 138.126 -0.028 50 0 in-vitro ABAARN CC(=O)c1cn(-c2nonc2N)nn1 3651399 166329271 /nfs/dbraw/zinc/32/92/71/166329271.db2.gz RJYIYYUJZDJTNG-UHFFFAOYSA-N 0 0 194.154 -0.565 50 0 ABAARN CC(=O)c1cn(C)c(=O)[nH]c1=O 1397133 166329404 /nfs/dbraw/zinc/32/94/04/166329404.db2.gz OYKQQRQCAQEWSH-UHFFFAOYSA-N 0 0 168.152 -0.724 50 0 ABAARN CC(=O)c1cnc(C(N)=O)cn1 38415950 166329548 /nfs/dbraw/zinc/32/95/48/166329548.db2.gz ALPVAENMJMTCLM-UHFFFAOYSA-N 0 0 165.152 -0.222 50 0 ABAARN CC(=O)c1cn(C)c(=O)n(C)c1=O 477510 166329653 /nfs/dbraw/zinc/32/96/53/166329653.db2.gz BHNGDTRJOOFYCP-UHFFFAOYSA-N 0 0 182.179 -0.713 50 0 ABAARN CC(=O)c1cn2c(nc1=O)OCC2 1387884 166330226 /nfs/dbraw/zinc/33/02/26/166330226.db2.gz BMBMTEATAWITLC-UHFFFAOYSA-N 0 0 180.163 -0.162 50 0 ABAARN CC(=O)c1cnnn1-c1nonc1N 19737364 166333680 /nfs/dbraw/zinc/33/36/80/166333680.db2.gz OSMPKZVGRMIOOH-UHFFFAOYSA-N 0 0 194.154 -0.565 50 0 ABAARN CC(=O)c1nonc1N 39068299 166335967 /nfs/dbraw/zinc/33/59/67/166335967.db2.gz RFLWXQYQVUNPBF-UHFFFAOYSA-N 0 0 127.103 -0.146 50 0 in-vitro ABAARN CC(=O)c1onc(C(N)=O)c1N 4754065 166336214 /nfs/dbraw/zinc/33/62/14/166336214.db2.gz AMXSESOUTFFBOG-UHFFFAOYSA-N 0 0 169.140 -0.442 50 0 ABAARN CC(=O)c1nnn(CC(N)=O)c1C 141116 166336248 /nfs/dbraw/zinc/33/62/48/166336248.db2.gz GUXUVEDZVLFEQE-UHFFFAOYSA-N 0 0 182.183 -0.726 50 0 ABAARN CC(=O)n1oc(N)cc1=O 95479369 166336827 /nfs/dbraw/zinc/33/68/27/166336827.db2.gz DGJBDSJOSJXDNB-UHFFFAOYSA-N 0 0 142.114 -0.316 50 0 ABAARN CC(=O)n1cc(C)c(=O)[nH]c1=O 11019 166336975 /nfs/dbraw/zinc/33/69/75/166336975.db2.gz YBXJEAPQVULNKE-UHFFFAOYSA-N 0 0 168.152 -0.495 50 0 biogenic ABAARN CC(C(=O)N(C)C)C(=O)N(C)C 4825463 166337168 /nfs/dbraw/zinc/33/71/68/166337168.db2.gz STZPVXDATUEBBC-UHFFFAOYSA-N 0 0 172.228 -0.201 50 0 ABAARN CC(=O)n1cncn1 2018690 166337352 /nfs/dbraw/zinc/33/73/52/166337352.db2.gz GLGDTYAVPSJOSQ-UHFFFAOYSA-N 0 0 111.104 -0.062 50 0 ABAARN CC(=O)n1nc(N)nc1N 3163360 166338745 /nfs/dbraw/zinc/33/87/45/166338745.db2.gz FQKVFZZWHDTYJQ-UHFFFAOYSA-N 0 0 141.134 -0.897 50 0 ABAARN 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/nfs/dbraw/zinc/36/91/97/166369197.db2.gz ZQRDALWGTYZXQR-UHFFFAOYSA-N 0 0 145.158 -0.187 50 0 in-vitro ABAARN CC(C)(C)OC(=O)NOCC(N)=O 95430850 166370180 /nfs/dbraw/zinc/37/01/80/166370180.db2.gz OMWREXDYMKIBJU-UHFFFAOYSA-N 0 0 190.199 -0.072 50 0 ABAARN CC(C)(C)OC(=O)NC[C@@H](O)CO 4977651 166370320 /nfs/dbraw/zinc/37/03/20/166370320.db2.gz OWAMQHJPVUGZSB-ZCFIWIBFSA-N 0 0 191.227 -0.136 50 0 in-vitro ABAARN CC(C)(C)OC(=O)NCC(N)=O 36466578 166370771 /nfs/dbraw/zinc/37/07/71/166370771.db2.gz RHONTQZNLFIDCQ-UHFFFAOYSA-N 0 0 174.200 -0.004 50 0 ABAARN CC(C)(C)OC(=O)[C@H](N)CO 34174686 166370923 /nfs/dbraw/zinc/37/09/23/166370923.db2.gz XHWXHVOIWMNRLH-RXMQYKEDSA-N 0 0 161.201 -0.352 50 0 in-vitro ABAARN CC(C)(C)OC(=O)[C@@H](N)CC(N)=O 54967509 166370938 /nfs/dbraw/zinc/37/09/38/166370938.db2.gz VLLGKVRQXXHELH-YFKPBYRVSA-N 0 0 188.227 -0.469 50 0 ABAARN CC(C)(C)OC(=O)NC[C@H](O)CO 2379631 166371478 /nfs/dbraw/zinc/37/14/78/166371478.db2.gz OWAMQHJPVUGZSB-LURJTMIESA-N 0 0 191.227 -0.136 50 0 in-vitro ABAARN CC(C)(C)OC(=O)[C@@H](N)CO 34174687 166371647 /nfs/dbraw/zinc/37/16/47/166371647.db2.gz XHWXHVOIWMNRLH-YFKPBYRVSA-N 0 0 161.201 -0.352 50 0 in-vitro ABAARN CC(C)(C)[C@@H](O)[C@H]([NH3+])C(=O)[O-] 405901 166376031 /nfs/dbraw/zinc/37/60/31/166376031.db2.gz DREONSBNBZFXLW-WHFBIAKZSA-N 0 0 161.201 -0.195 50 0 in-vitro ABAARN CC(C)(C)[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 8575938 166377227 /nfs/dbraw/zinc/37/72/27/166377227.db2.gz DREONSBNBZFXLW-UHNVWZDZSA-N 0 0 161.201 -0.195 50 0 ABAARN CC(C)(C)[C@@H]1NC(=O)CNC1=O 404771 166377385 /nfs/dbraw/zinc/37/73/85/166377385.db2.gz OWQNUQNZSDAFHT-ZCFIWIBFSA-N 0 0 170.212 -0.353 50 0 ABAARN CC(C)(C)[C@H](O)[C@@H]([NH3+])C(=O)[O-] 8575937 166378073 /nfs/dbraw/zinc/37/80/73/166378073.db2.gz DREONSBNBZFXLW-RFZPGFLSSA-N 0 0 161.201 -0.195 50 0 ABAARN CC(C)(C)[C@H](O)[C@H]([NH3+])C(=O)[O-] 8575936 166379890 /nfs/dbraw/zinc/37/98/90/166379890.db2.gz DREONSBNBZFXLW-CRCLSJGQSA-N 0 0 161.201 -0.195 50 0 ABAARN CC(C)(C)[C@H]1NC(=O)CNC1=O 404772 166380192 /nfs/dbraw/zinc/38/01/92/166380192.db2.gz OWQNUQNZSDAFHT-LURJTMIESA-N 0 0 170.212 -0.353 50 0 ABAARN CC(=O)N[C@]1(C)CCS(=O)(=O)C1 5531503 166283648 /nfs/dbraw/zinc/28/36/48/166283648.db2.gz BWSCVFVKCHAXQF-SSDOTTSWSA-N 0 0 191.252 -0.300 50 0 ABAARN CC(C)(C[NH3+])[C@@H](O)C(=O)[O-] 366418 166394929 /nfs/dbraw/zinc/39/49/29/166394929.db2.gz NOCVLMXISGASKY-BYPYZUCNSA-N 0 0 147.174 -0.583 50 0 ABAARN CC(C)(CO)S(C)(=O)=O 3611111 166395727 /nfs/dbraw/zinc/39/57/27/166395727.db2.gz VGTHOALDAXYSSP-UHFFFAOYSA-N 0 0 152.215 -0.198 50 0 in-vitro ABAARN CC(C)(CO)Nc1c[nH]c(=O)[nH]c1=O 1431737 166395793 /nfs/dbraw/zinc/39/57/93/166395793.db2.gz AYUIKIGCPDSULP-UHFFFAOYSA-N 0 0 199.210 -0.754 50 0 ABAARN CC(C)(CO)CNS(C)(=O)=O 43828300 166396542 /nfs/dbraw/zinc/39/65/42/166396542.db2.gz HOYGFODWEPYYHR-UHFFFAOYSA-N 0 0 181.257 -0.446 50 0 ABAARN CC(C)(CO)NC=O 1761526 166396673 /nfs/dbraw/zinc/39/66/73/166396673.db2.gz DLFOIXQOODRPPX-UHFFFAOYSA-N 0 0 117.148 -0.497 50 0 ABAARN CC(C)(CO)CNN 96663671 166397400 /nfs/dbraw/zinc/39/74/00/166397400.db2.gz KIQPQSYPPJEETL-UHFFFAOYSA-N 0 0 118.180 -0.532 50 0 in-vitro ABAARN CC(C)(C[NH3+])[C@H](O)C(=O)[O-] 366415 166397654 /nfs/dbraw/zinc/39/76/54/166397654.db2.gz NOCVLMXISGASKY-SCSAIBSYSA-N 0 0 147.174 -0.583 50 0 ABAARN CC(C)(CO)ON 34265576 166397861 /nfs/dbraw/zinc/39/78/61/166397861.db2.gz UKQGSVWBONLFAR-UHFFFAOYSA-N 0 0 105.137 -0.352 50 0 ABAARN CC(C)(CO)N1CCNC1=O 96378963 166397881 /nfs/dbraw/zinc/39/78/81/166397881.db2.gz ZOAOUYKYSICCPX-UHFFFAOYSA-N 0 0 158.201 -0.218 50 0 ABAARN CC(C)(CO)CO 388175 166398050 /nfs/dbraw/zinc/39/80/50/166398050.db2.gz SLCVBVWXLSEKPL-UHFFFAOYSA-N 0 0 104.149 -0.003 50 0 in-vitro ABAARN CC(C)([NH3+])C(=O)NC(C)(C)C(=O)[O-] 32211233 166398363 /nfs/dbraw/zinc/39/83/63/166398363.db2.gz NRMLUZKYISNRAH-UHFFFAOYSA-N 0 0 188.227 -0.297 50 0 in-vitro ABAARN CC(C)(CO)[C@@H]1OC1=O 40448666 166399219 /nfs/dbraw/zinc/39/92/19/166399219.db2.gz XFRJEFMJMLEUAM-SCSAIBSYSA-N 0 0 130.143 -0.070 50 0 ABAARN CC(C)(O)c1nnc(N)o1 96034553 166412820 /nfs/dbraw/zinc/41/28/20/166412820.db2.gz CQUJLNJBFSDENS-UHFFFAOYSA-N 0 0 143.146 -0.121 50 0 in-vitro ABAARN CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)[O-] 1708206 166487384 /nfs/dbraw/zinc/48/73/84/166487384.db2.gz LESXFEZIFXFIQR-ZCFIWIBFSA-N 0 0 188.227 -0.439 50 0 endogenous,in-man ABAARN CC(C)N1C(=O)C[C@H](N)C1=O 31992620 166516383 /nfs/dbraw/zinc/51/63/83/166516383.db2.gz PRSUKZUOODOWMP-YFKPBYRVSA-N 0 0 156.185 -0.519 50 0 in-vitro ABAARN CC(C)N1C(=O)C[C@@H](N)C1=O 100497384 166517299 /nfs/dbraw/zinc/51/72/99/166517299.db2.gz PRSUKZUOODOWMP-RXMQYKEDSA-N 0 0 156.185 -0.519 50 0 in-vitro ABAARN CC(C)N1CC[C@@H](O)N1C=O 302967 166524172 /nfs/dbraw/zinc/52/41/72/166524172.db2.gz SALVPQAIWNXCAB-SSDOTTSWSA-N 0 0 158.201 -0.208 50 0 ABAARN CC(C)N1C[C@@H](C(N)=O)CC1=O 33432705 166525244 /nfs/dbraw/zinc/52/52/44/166525244.db2.gz YQHIHBXVCYVWQJ-LURJTMIESA-N 0 0 170.212 -0.271 50 0 ABAARN CC(C)NC(=O)C(=O)NCCCO 3112738 166526651 /nfs/dbraw/zinc/52/66/51/166526651.db2.gz BKUSDKXSLKPMJK-UHFFFAOYSA-N 0 0 188.227 -0.990 50 0 ABAARN CC(C)NC(=O)CO 11638922 166530900 /nfs/dbraw/zinc/53/09/00/166530900.db2.gz IJVSBMIEGLIRIA-UHFFFAOYSA-N 0 0 117.148 -0.497 50 0 in-vitro ABAARN CC(C)NC(=O)c1ccc(=O)n(C)n1 12169635 166535794 /nfs/dbraw/zinc/53/57/94/166535794.db2.gz CIGFFMYBUWZSMW-UHFFFAOYSA-N 0 0 195.222 -0.082 50 0 ABAARN CC(C)NS(C)(=O)=O 1756723 166546042 /nfs/dbraw/zinc/54/60/42/166546042.db2.gz DWGXVIXKIPFBJB-UHFFFAOYSA-N 0 0 137.204 -0.056 50 0 in-vitro ABAARN CC(C)NS(N)(=O)=O 34109390 166547261 /nfs/dbraw/zinc/54/72/61/166547261.db2.gz ZVNSDZSAOHBAJU-UHFFFAOYSA-N 0 0 138.192 -0.812 50 0 in-vitro ABAARN CC(C)OCCNN 49259373 166557162 /nfs/dbraw/zinc/55/71/62/166557162.db2.gz XBFDOIATEVANMZ-UHFFFAOYSA-N 0 0 118.180 -0.125 50 0 in-vitro ABAARN CC(C)SCC(=O)NCC(N)=O 3053212 166563008 /nfs/dbraw/zinc/56/30/08/166563008.db2.gz MGNJFPOCCNEDBU-UHFFFAOYSA-N 0 0 190.268 -0.271 50 0 ABAARN CC(C)S(=O)(=O)NN 33691336 166563717 /nfs/dbraw/zinc/56/37/17/166563717.db2.gz YSWKNOTVKJDDGM-UHFFFAOYSA-N 0 0 138.192 -0.812 50 0 in-vitro ABAARN CC(C)[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-] 1578620 166576547 /nfs/dbraw/zinc/57/65/47/166576547.db2.gz HSRXSKHRSXRCFC-PHDIDXHHSA-N 0 0 188.227 -0.441 50 0 endogenous,in-man ABAARN CC(C)[C@@H]1NC(=O)CNC1=O 162725 166593015 /nfs/dbraw/zinc/59/30/15/166593015.db2.gz IULFBTHVPRNQCG-LURJTMIESA-N 0 0 156.185 -0.743 50 0 in-vitro ABAARN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-] 1575505 166609730 /nfs/dbraw/zinc/60/97/30/166609730.db2.gz LIWMQSWFLXEGMA-WDSKDSINSA-N 0 0 188.227 -0.441 50 0 endogenous,in-man ABAARN CC(C)[C@H](O)CO 32153726 166612240 /nfs/dbraw/zinc/61/22/40/166612240.db2.gz HJJZIMFAIMUSBW-RXMQYKEDSA-N 0 0 104.149 -0.004 50 0 in-vitro ABAARN CC(C)[C@H]1NC(=O)CN(C)C1=O 82959141 166620678 /nfs/dbraw/zinc/62/06/78/166620678.db2.gz BHMGZOHGWHTSKQ-SSDOTTSWSA-N 0 0 170.212 -0.401 50 0 ABAARN CC(C)c1n[nH]c(=O)n1N 2540021 166636812 /nfs/dbraw/zinc/63/68/12/166636812.db2.gz JIXOMCFZRAAWKK-UHFFFAOYSA-N 0 0 142.162 -0.591 50 0 ABAARN CC(F)(F)C(=O)NCCO 14628935 166656604 /nfs/dbraw/zinc/65/66/04/166656604.db2.gz QGRLXCZSOWEORV-UHFFFAOYSA-N 0 0 153.128 -0.250 50 0 in-vitro ABAARN CC1(C(=O)[O-])C[NH2+]C1 104733300 166664820 /nfs/dbraw/zinc/66/48/20/166664820.db2.gz KFNKFPRGDANMEX-UHFFFAOYSA-N 0 0 115.132 -0.320 50 0 in-vitro ABAARN CC1(C)CNC(=O)[C@H]1O 100007597 166683320 /nfs/dbraw/zinc/68/33/20/166683320.db2.gz MDNZRLDTRBHRNK-SCSAIBSYSA-N 0 0 129.159 -0.497 50 0 in-vitro ABAARN CC1(C)CNC(=O)[C@@H]1O 32107019 166683569 /nfs/dbraw/zinc/68/35/69/166683569.db2.gz MDNZRLDTRBHRNK-BYPYZUCNSA-N 0 0 129.159 -0.497 50 0 in-vitro ABAARN CC1(C)NC(=O)[C@@H]2CCCN2C1=O 39116510 166693850 /nfs/dbraw/zinc/69/38/50/166693850.db2.gz DXSRIMFBWUSBLM-LURJTMIESA-N 0 0 182.223 -0.114 50 0 ABAARN CC1(C)NC(NC#N)=[NH+][P@@]1(=O)[O-] 5563814 166694749 /nfs/dbraw/zinc/69/47/49/166694749.db2.gz SIKRWMNGHFDGTJ-UHFFFAOYSA-N 0 0 188.127 -0.062 50 0 ABAARN CC1(C)OC[C@H](C(N)=O)O1 39064434 166696097 /nfs/dbraw/zinc/69/60/97/166696097.db2.gz HOCSXIPNJMSKQB-SCSAIBSYSA-N 0 0 145.158 -0.377 50 0 ABAARN CC1(C)OC[C@H]([C@@](C)(O)CO)O1 34328838 166696312 /nfs/dbraw/zinc/69/63/12/166696312.db2.gz VEVJWYFNIUERBD-SVRRBLITSA-N 0 0 176.212 -0.119 50 0 biogenic ABAARN CC1(C)OC[C@@H](CNN)O1 71773669 166696334 /nfs/dbraw/zinc/69/63/34/166696334.db2.gz AMOAXADEDKXEPN-RXMQYKEDSA-N 0 0 146.190 -0.399 50 0 ABAARN CC1(C)OC[C@H]([C@](C)(O)CO)O1 96023604 166696420 /nfs/dbraw/zinc/69/64/20/166696420.db2.gz VEVJWYFNIUERBD-HTRCEHHLSA-N 0 0 176.212 -0.119 50 0 biogenic ABAARN CC1(C)OC[C@H](CNN)O1 71773668 166696493 /nfs/dbraw/zinc/69/64/93/166696493.db2.gz AMOAXADEDKXEPN-YFKPBYRVSA-N 0 0 146.190 -0.399 50 0 ABAARN CC1(C)OC[C@@H](O)[C@@H](CCO)O1 71786893 166696882 /nfs/dbraw/zinc/69/68/82/166696882.db2.gz CGZUCGXGIZOJAJ-RNFRBKRXSA-N 0 0 176.212 -0.119 50 0 ABAARN CC1(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1 4283699 166697684 /nfs/dbraw/zinc/69/76/84/166697684.db2.gz JAUQZVBVVJJRKM-XZBKPIIZSA-N 0 0 190.195 -0.784 50 0 in-vitro ABAARN CC1(S(N)(=O)=O)CC1 39053873 166708624 /nfs/dbraw/zinc/70/86/24/166708624.db2.gz ATJVVVCODTXRAE-UHFFFAOYSA-N 0 0 135.188 -0.173 50 0 in-vitro ABAARN CC1=CC(=O)N[C@H]1O 1725122 166720957 /nfs/dbraw/zinc/72/09/57/166720957.db2.gz CYAOUMDYSMFSPI-YFKPBYRVSA-N 0 0 113.116 -0.619 50 0 ABAARN CC1=C[C@H](O)OC1=O 14490248 166732419 /nfs/dbraw/zinc/73/24/19/166732419.db2.gz HQIZYPQNJWENRT-SCSAIBSYSA-N 0 0 114.100 -0.192 50 0 in-vitro ABAARN CCC(=O)N1CC[C@H](O)C1 61704228 166763936 /nfs/dbraw/zinc/76/39/36/166763936.db2.gz DKPZUBJRAYHHQC-LURJTMIESA-N 0 0 143.186 -0.010 50 0 in-vitro ABAARN CCC(=O)NCCO 1687366 166766233 /nfs/dbraw/zinc/76/62/33/166766233.db2.gz GQKLTNAIFDFUDN-UHFFFAOYSA-N 0 0 117.148 -0.495 50 0 ABAARN CCC(=O)[C@](C)(O)C(=O)OC 2170316 166776028 /nfs/dbraw/zinc/77/60/28/166776028.db2.gz AJRQGSQUNHFICN-ZETCQYMHSA-N 0 0 160.169 -0.111 50 0 ABAARN CCC(N)=O 1670847 166802555 /nfs/dbraw/zinc/80/25/55/166802555.db2.gz QLNJFJADRCOGBJ-UHFFFAOYSA-N 0 0 73.095 -0.118 50 0 in-vivo ABAARN CCC1(CC)C(=O)NC(N=N)NC1=O 9356203 166806626 /nfs/dbraw/zinc/80/66/26/166806626.db2.gz MUIGFWXLLIJZLK-UHFFFAOYSA-N 0 0 198.226 -0.732 50 0 ABAARN CCCC(=O)OC[C@@H](O)CO 1586747 166833027 /nfs/dbraw/zinc/83/30/27/166833027.db2.gz RIEABXYBQSLTFR-LURJTMIESA-N 0 0 162.185 -0.317 50 0 biogenic,in-vitro ABAARN CCCCC(C(N)=O)C(N)=O 3184505 166845238 /nfs/dbraw/zinc/84/52/38/166845238.db2.gz MLAVHSJBXHTLES-UHFFFAOYSA-N 0 0 158.201 -0.237 50 0 ABAARN CCCCNS(N)(=O)=O 13488083 166900657 /nfs/dbraw/zinc/90/06/57/166900657.db2.gz SYIVDRTWCRQIBC-UHFFFAOYSA-N 0 0 152.219 -0.420 50 0 ABAARN CCCC[C@H]([NH3+])[C@H](O)C(=O)[O-] 6397915 166927329 /nfs/dbraw/zinc/92/73/29/166927329.db2.gz OLXJKXTUQZYCKF-WDSKDSINSA-N 0 0 161.201 -0.051 50 0 ABAARN CCCC[C@H](O)[C@@H](O)CO 4261946 166928080 /nfs/dbraw/zinc/92/80/80/166928080.db2.gz HXYCHJFUBNTKQR-BQBZGAKWSA-N 0 0 148.202 -0.109 50 0 in-vivo ABAARN CCCC[S@@](=O)C[C@H]([NH3+])C(=O)[O-] 13380466 166930785 /nfs/dbraw/zinc/93/07/85/166930785.db2.gz CBFHOPPJBYHALQ-QTTZVWFDSA-N 0 0 193.268 -0.053 50 0 ABAARN CCCCn1c(N)cc(=O)[nH]c1=O 3313203 166935806 /nfs/dbraw/zinc/93/58/06/166935806.db2.gz MKBLKULBTBPLRX-UHFFFAOYSA-N 0 0 183.211 -0.081 50 0 ABAARN CCCN1C(=O)N(C)[C@H]2NC(=O)N[C@@H]21 533519 166962219 /nfs/dbraw/zinc/96/22/19/166962219.db2.gz NRDOJDNBWCJYHJ-PHDIDXHHSA-N 0 0 198.226 -0.271 50 0 ABAARN CCCNC(=O)Cc1nc[nH]n1 18175918 166978346 /nfs/dbraw/zinc/97/83/46/166978346.db2.gz VSOGHFVYNCWZGO-UHFFFAOYSA-N 0 0 168.200 -0.127 50 0 ABAARN CCCNS(N)(=O)=O 34195342 166993690 /nfs/dbraw/zinc/99/36/90/166993690.db2.gz FEYGBGVBTKYFOF-UHFFFAOYSA-N 0 0 138.192 -0.811 50 0 in-vitro ABAARN CCCNc1c(N)n(C)c(=O)[nH]c1=O 37486424 167005532 /nfs/dbraw/zinc/00/55/32/167005532.db2.gz PXXPWRGFQVGQAZ-UHFFFAOYSA-N 0 0 198.226 -0.522 50 0 in-vitro ABAARN CCCNc1cc(=O)n(C)c(=O)[nH]1 3163292 167006496 /nfs/dbraw/zinc/00/64/96/167006496.db2.gz QWDGVQIOXMTEAX-UHFFFAOYSA-N 0 0 183.211 -0.105 50 0 ABAARN CCCNc1cc(=O)n(C)c(=O)n1C 2931590 167007327 /nfs/dbraw/zinc/00/73/27/167007327.db2.gz KQHLRFMQDRAHMC-UHFFFAOYSA-N 0 0 197.238 -0.094 50 0 ABAARN CCCNc1cnnc(=O)[nH]1 2606425 167008436 /nfs/dbraw/zinc/00/84/36/167008436.db2.gz AGSCZEWIUUEIEA-UHFFFAOYSA-N 0 0 154.173 -0.013 50 0 ABAARN CCCOC(=O)CN 35193830 167010066 /nfs/dbraw/zinc/01/00/66/167010066.db2.gz XNOLRFVMWOSFSK-UHFFFAOYSA-N 0 0 117.148 -0.102 50 0 in-vitro ABAARN CCCOC(=O)c1nc(N)n[nH]1 5597491 167011308 /nfs/dbraw/zinc/01/13/08/167011308.db2.gz OUCSWPNQDCEJPA-UHFFFAOYSA-N 0 0 170.172 -0.046 50 0 ABAARN CCCOC[C@H](O)CO 2582014 167013128 /nfs/dbraw/zinc/01/31/28/167013128.db2.gz ZTKZJXGLCCVMLJ-ZCFIWIBFSA-N 0 0 134.175 -0.234 50 0 ABAARN CCCOC[C@@H](O)CO 1664337 167014332 /nfs/dbraw/zinc/01/43/32/167014332.db2.gz ZTKZJXGLCCVMLJ-LURJTMIESA-N 0 0 134.175 -0.234 50 0 ABAARN CCCOc1n[nH]c(=O)n1C 83406900 167020831 /nfs/dbraw/zinc/02/08/31/167020831.db2.gz HSOFIFZZCZLBFE-UHFFFAOYSA-N 0 0 157.173 -0.103 50 0 ABAARN CCCS(=O)(=O)N1CCNCC1 5027537 167021563 /nfs/dbraw/zinc/02/15/63/167021563.db2.gz LDGHUIONHQHEGM-UHFFFAOYSA-N 0 0 192.284 -0.369 50 0 in-vitro ABAARN CCCS(=O)(=O)CCO 32005711 167021731 /nfs/dbraw/zinc/02/17/31/167021731.db2.gz IQTPDHLFFDDYQI-UHFFFAOYSA-N 0 0 152.215 -0.197 50 0 ABAARN CCCS(=O)(=O)NC 22164967 167021961 /nfs/dbraw/zinc/02/19/61/167021961.db2.gz DUIVBXGYYJPSJX-UHFFFAOYSA-N 0 0 137.204 -0.054 50 0 in-vitro ABAARN CCCS(=O)(=O)NN 6044529 167022653 /nfs/dbraw/zinc/02/26/53/167022653.db2.gz CENQGEGPYPBQSG-UHFFFAOYSA-N 0 0 138.192 -0.811 50 0 in-vitro ABAARN CCCS(=O)(=O)NC[C@H](C)O 32007566 167022774 /nfs/dbraw/zinc/02/27/74/167022774.db2.gz MHCJZWCUSLDAOU-LURJTMIESA-N 0 0 181.257 -0.303 50 0 ABAARN CCC[C@@H](NC(=O)C[NH3+])C(=O)[O-] 1707739 167046522 /nfs/dbraw/zinc/04/65/22/167046522.db2.gz JXIQKLAZYWZTRA-RXMQYKEDSA-N 0 0 174.200 -0.685 50 0 biogenic,in-vitro ABAARN CCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] 1575559 167047409 /nfs/dbraw/zinc/04/74/09/167047409.db2.gz AIPOPRCRQHBMLB-PHDIDXHHSA-N 0 0 188.227 -0.297 50 0 biogenic,in-vitro ABAARN CCC[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-] 1575561 167048596 /nfs/dbraw/zinc/04/85/96/167048596.db2.gz AIPOPRCRQHBMLB-NTSWFWBYSA-N 0 0 188.227 -0.297 50 0 biogenic,in-vitro ABAARN CCC[C@@H](O)[C@H](O)CO 388722 167050158 /nfs/dbraw/zinc/05/01/58/167050158.db2.gz XYXCXCJKZRDVPU-PHDIDXHHSA-N 0 0 134.175 -0.499 50 0 ABAARN CCC[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 1742246 167050244 /nfs/dbraw/zinc/05/02/44/167050244.db2.gz ONTYPWROJNTIRE-RFZPGFLSSA-N 0 0 147.174 -0.441 50 0 in-vitro ABAARN CCC[C@@H](O)[C@H]([NH3+])C(=O)[O-] 1742240 167051335 /nfs/dbraw/zinc/05/13/35/167051335.db2.gz ONTYPWROJNTIRE-UHNVWZDZSA-N 0 0 147.174 -0.441 50 0 in-vitro ABAARN CCC[C@@H](O)[C@@H](O)CO 388724 167051699 /nfs/dbraw/zinc/05/16/99/167051699.db2.gz XYXCXCJKZRDVPU-RITPCOANSA-N 0 0 134.175 -0.499 50 0 ABAARN CCC[C@@H]1NCCNC1=O 51924984 167054876 /nfs/dbraw/zinc/05/48/76/167054876.db2.gz XEYKZRANLMUCSI-LURJTMIESA-N 0 0 142.202 -0.126 50 0 in-vitro ABAARN CCC[C@@H]1NC(=O)NC1=O 2169631 167055796 /nfs/dbraw/zinc/05/57/96/167055796.db2.gz BIFASJFFCIDWDC-BYPYZUCNSA-N 0 0 142.158 -0.006 50 0 in-vitro ABAARN CCC[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] 1575558 167080923 /nfs/dbraw/zinc/08/09/23/167080923.db2.gz AIPOPRCRQHBMLB-RITPCOANSA-N 0 0 188.227 -0.297 50 0 biogenic,in-vitro ABAARN CCC[C@H](NC(=O)C[NH3+])C(=O)[O-] 2035146 167081319 /nfs/dbraw/zinc/08/13/19/167081319.db2.gz JXIQKLAZYWZTRA-YFKPBYRVSA-N 0 0 174.200 -0.685 50 0 biogenic,in-vitro ABAARN CCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-] 1575560 167082992 /nfs/dbraw/zinc/08/29/92/167082992.db2.gz AIPOPRCRQHBMLB-WDSKDSINSA-N 0 0 188.227 -0.297 50 0 biogenic,in-vitro ABAARN CCC[C@H](O)[C@H]([NH3+])C(=O)[O-] 1742238 167084353 /nfs/dbraw/zinc/08/43/53/167084353.db2.gz ONTYPWROJNTIRE-WHFBIAKZSA-N 0 0 147.174 -0.441 50 0 in-vitro ABAARN CCC[C@H](O)[C@H](O)CO 388721 167084846 /nfs/dbraw/zinc/08/48/46/167084846.db2.gz XYXCXCJKZRDVPU-NTSWFWBYSA-N 0 0 134.175 -0.499 50 0 ABAARN CCC[C@H](O)[C@@H]([NH3+])C(=O)[O-] 1742243 167085425 /nfs/dbraw/zinc/08/54/25/167085425.db2.gz ONTYPWROJNTIRE-CRCLSJGQSA-N 0 0 147.174 -0.441 50 0 in-vitro ABAARN CCC[C@H](O)[C@@H](O)CO 388723 167086356 /nfs/dbraw/zinc/08/63/56/167086356.db2.gz XYXCXCJKZRDVPU-WDSKDSINSA-N 0 0 134.175 -0.499 50 0 ABAARN CCC[C@H]1C(=O)N=C(N)NC1=O 5785440 167086901 /nfs/dbraw/zinc/08/69/01/167086901.db2.gz BQUKEBJUESEPCV-UHFFFAOYSA-N 0 0 169.184 -0.626 50 0 ABAARN CCC[C@H]1NCCNC1=O 51924982 167089993 /nfs/dbraw/zinc/08/99/93/167089993.db2.gz XEYKZRANLMUCSI-ZCFIWIBFSA-N 0 0 142.202 -0.126 50 0 in-vitro ABAARN CCC[C@H]1NC(=O)NC1=O 2169633 167091296 /nfs/dbraw/zinc/09/12/96/167091296.db2.gz BIFASJFFCIDWDC-SCSAIBSYSA-N 0 0 142.158 -0.006 50 0 in-vitro ABAARN CCC[S@](=O)C[C@H]([NH3+])C(=O)[O-] 5543434 167095448 /nfs/dbraw/zinc/09/54/48/167095448.db2.gz JZKMSAGUCSIIAH-ULHQUTTKSA-N 0 0 179.241 -0.443 50 0 endogenous,in-man ABAARN CCC[S@@](=O)c1nc(N)n[nH]1 72265575 167096264 /nfs/dbraw/zinc/09/62/64/167096264.db2.gz FKKHVKRFYDNFFJ-NSHDSACASA-N 0 0 174.229 -0.096 50 0 ABAARN CCC[S@@](=O)C[C@H]([NH3+])C(=O)[O-] 5543431 167096282 /nfs/dbraw/zinc/09/62/82/167096282.db2.gz JZKMSAGUCSIIAH-DYEAUMGKSA-N 0 0 179.241 -0.443 50 0 endogenous,in-man ABAARN CCC[S@](=O)c1nc(N)n[nH]1 72265576 167096670 /nfs/dbraw/zinc/09/66/70/167096670.db2.gz FKKHVKRFYDNFFJ-LLVKDONJSA-N 0 0 174.229 -0.096 50 0 ABAARN CCCc1n[nH]c(C(N)=O)n1 78243074 167107922 /nfs/dbraw/zinc/10/79/22/167107922.db2.gz WDYYCTTUVSQQII-UHFFFAOYSA-N 0 0 154.173 -0.144 50 0 in-vitro ABAARN CCCn1c(=O)[nH]c(=O)c2nc[nH]c21 403567 167116557 /nfs/dbraw/zinc/11/65/57/167116557.db2.gz SIQPXVQCUCHWDI-UHFFFAOYSA-N 0 0 194.194 -0.177 50 0 world ABAARN CCCn1c(N)cc(=O)n(C)c1=O 3278040 167117526 /nfs/dbraw/zinc/11/75/26/167117526.db2.gz WPDWDWXAXRTNAQ-UHFFFAOYSA-N 0 0 183.211 -0.461 50 0 ABAARN CCCn1ccc(=O)[nH]c1=O 1696276 167118107 /nfs/dbraw/zinc/11/81/07/167118107.db2.gz DVLXMSGVTVOEGA-UHFFFAOYSA-N 0 0 154.169 -0.053 50 0 in-vitro ABAARN CCCn1c(N)cc(=O)[nH]c1=O 401339 167118613 /nfs/dbraw/zinc/11/86/13/167118613.db2.gz KTWOUYVBZDZRNV-UHFFFAOYSA-N 0 0 169.184 -0.471 50 0 ABAARN CCCn1c(N)c(N)c(=O)[nH]c1=O 37737561 167119717 /nfs/dbraw/zinc/11/97/17/167119717.db2.gz YOMSKQSCRYRZDC-UHFFFAOYSA-N 0 0 184.199 -0.889 50 0 in-vitro ABAARN CCCn1cnc(C(N)=O)c1N 19092078 167120675 /nfs/dbraw/zinc/12/06/75/167120675.db2.gz LVONFJCKVYNYTJ-UHFFFAOYSA-N 0 0 168.200 -0.026 50 0 in-vitro ABAARN CCCn1nnnc1N 1462461 167124821 /nfs/dbraw/zinc/12/48/21/167124821.db2.gz RUCUYFVAKOESSN-UHFFFAOYSA-N 0 0 127.151 -0.335 50 0 ABAARN CCCn1nnc(N)n1 9601303 167124958 /nfs/dbraw/zinc/12/49/58/167124958.db2.gz WBHVXTQXNWCMJD-UHFFFAOYSA-N 0 0 127.151 -0.335 50 0 ABAARN CCN(C)C(=O)CC(N)=O 44563631 167130368 /nfs/dbraw/zinc/13/03/68/167130368.db2.gz BQWSHMDFIACUQL-UHFFFAOYSA-N 0 0 144.174 -0.660 50 0 ABAARN CCN(C)C(=O)[C@H](C)[NH3+] 37078908 167137972 /nfs/dbraw/zinc/13/79/72/167137972.db2.gz UHCQHIZULCAGTJ-YFKPBYRVSA-N 0 0 130.191 -0.188 50 0 in-vitro ABAARN CCN(C)S(N)(=O)=O 37079162 167144992 /nfs/dbraw/zinc/14/49/92/167144992.db2.gz FTZYZXOSQVEAFW-UHFFFAOYSA-N 0 0 138.192 -0.858 50 0 in-vitro ABAARN CCN(C)N 39279200 167145143 /nfs/dbraw/zinc/14/51/43/167145143.db2.gz ZFSFKYIBIOKXKI-UHFFFAOYSA-N 0 0 74.127 -0.188 50 0 in-vitro ABAARN CCN(C1CC1)S(N)(=O)=O 37023035 167149755 /nfs/dbraw/zinc/14/97/55/167149755.db2.gz YTXRGXROJVKCGG-UHFFFAOYSA-N 0 0 164.230 -0.326 50 0 ABAARN CCN(CC)C(=O)CO 403330 167159790 /nfs/dbraw/zinc/15/97/90/167159790.db2.gz RZCCQWOCSZOHMQ-UHFFFAOYSA-N 0 0 131.175 -0.153 50 0 in-vitro ABAARN CCN(CCO)C(C)=O 11638225 167182741 /nfs/dbraw/zinc/18/27/41/167182741.db2.gz CBDNNCJLOPUXRE-UHFFFAOYSA-N 0 0 131.175 -0.153 50 0 ABAARN CCN(CCO)N=O 5650340 167190371 /nfs/dbraw/zinc/19/03/71/167190371.db2.gz HNQBPUIXFDQDRJ-UHFFFAOYSA-N 0 0 118.136 -0.018 50 0 in-vitro ABAARN CCN(CN(CC)[N+](=O)[O-])[N+](=O)[O-] 3165115 167190529 /nfs/dbraw/zinc/19/05/29/167190529.db2.gz KUNXCAIGAVGORW-UHFFFAOYSA-N 0 0 192.175 -0.029 50 0 ABAARN CCN1C(=O)N[C@@H]2[C@H]1NC(=O)N2CC 76269 167197655 /nfs/dbraw/zinc/19/76/55/167197655.db2.gz WMMCHYYFMLGMIA-WDSKDSINSA-N 0 0 198.226 -0.271 50 0 biogenic ABAARN CCN1C(=O)NC2NC(=O)N(CC)C21 289613 167197680 /nfs/dbraw/zinc/19/76/80/167197680.db2.gz RNUMZCRALZZCGI-UHFFFAOYSA-N 0 0 198.226 -0.271 50 0 ABAARN CCN1C(=O)N[C@H]2[C@@H]1NC(=O)N2CC 76265 167197794 /nfs/dbraw/zinc/19/77/94/167197794.db2.gz WMMCHYYFMLGMIA-PHDIDXHHSA-N 0 0 198.226 -0.271 50 0 biogenic ABAARN CCN1CCC(=O)N[C@@H](C)C1=O 82959791 167197850 /nfs/dbraw/zinc/19/78/50/167197850.db2.gz HWOQAAJAZLMDSN-LURJTMIESA-N 0 0 170.212 -0.257 50 0 ABAARN CCN1C(=O)N[C@H]2[C@H]1NC(=O)N2CC 12411935 167197923 /nfs/dbraw/zinc/19/79/23/167197923.db2.gz WMMCHYYFMLGMIA-OLQVQODUSA-N 0 0 198.226 -0.271 50 0 biogenic ABAARN CCN1C(=O)N(CC)[C@H]2NC(=O)N[C@H]21 18285591 167198234 /nfs/dbraw/zinc/19/82/34/167198234.db2.gz UBCFQFJAAWZFGX-OLQVQODUSA-N 0 0 198.226 -0.271 50 0 ABAARN CCN1C(=O)N[C@H]2[C@@H]1N(C)C(=O)N2C 184461 167198308 /nfs/dbraw/zinc/19/83/08/167198308.db2.gz VPXVBQVDLDSKPV-PHDIDXHHSA-N 0 0 198.226 -0.319 50 0 ABAARN CCN1C(=O)N[C@@H]2[C@H]1N(C)C(=O)N2C 184462 167198666 /nfs/dbraw/zinc/19/86/66/167198666.db2.gz VPXVBQVDLDSKPV-WDSKDSINSA-N 0 0 198.226 -0.319 50 0 ABAARN CCN1C(=O)N(CC)[C@@H]2NC(=O)N[C@H]21 75874 167198727 /nfs/dbraw/zinc/19/87/27/167198727.db2.gz UBCFQFJAAWZFGX-WDSKDSINSA-N 0 0 198.226 -0.271 50 0 ABAARN CCN1CCC(=O)NC1=O 402094 167199133 /nfs/dbraw/zinc/19/91/33/167199133.db2.gz LWBIXHAADUKEAM-UHFFFAOYSA-N 0 0 142.158 -0.052 50 0 ABAARN CCN1CCC(=O)N[C@H](C)C1=O 82959790 167199696 /nfs/dbraw/zinc/19/96/96/167199696.db2.gz HWOQAAJAZLMDSN-ZCFIWIBFSA-N 0 0 170.212 -0.257 50 0 ABAARN CCN1C(=O)N[C@H]2[C@H]1N(C)C(=O)N2C 184463 167199713 /nfs/dbraw/zinc/19/97/13/167199713.db2.gz VPXVBQVDLDSKPV-RITPCOANSA-N 0 0 198.226 -0.319 50 0 ABAARN CCN1C(=O)N[C@@H](C)C1=O 35206853 167199787 /nfs/dbraw/zinc/19/97/87/167199787.db2.gz NERYWMOZDCVTJP-BYPYZUCNSA-N 0 0 142.158 -0.053 50 0 in-vitro ABAARN CCN1C(=O)N[C@H](C)C1=O 35206854 167200235 /nfs/dbraw/zinc/20/02/35/167200235.db2.gz NERYWMOZDCVTJP-SCSAIBSYSA-N 0 0 142.158 -0.053 50 0 in-vitro ABAARN CCN1C(=O)N[C@@H]2[C@@H]1N(C)C(=O)N2C 184459 167200359 /nfs/dbraw/zinc/20/03/59/167200359.db2.gz VPXVBQVDLDSKPV-NTSWFWBYSA-N 0 0 198.226 -0.319 50 0 ABAARN CCN1C(=O)N(CC)[C@H]2NC(=O)N[C@@H]21 75865 167200362 /nfs/dbraw/zinc/20/03/62/167200362.db2.gz UBCFQFJAAWZFGX-PHDIDXHHSA-N 0 0 198.226 -0.271 50 0 ABAARN CCN1CCNCC1=O 15015287 167211359 /nfs/dbraw/zinc/21/13/59/167211359.db2.gz SCGAVZGSIVHGPP-UHFFFAOYSA-N 0 0 128.175 -0.562 50 0 ABAARN CCN1CCN2CCCN[C@@H]2C1=O 32627321 167211631 /nfs/dbraw/zinc/21/16/31/167211631.db2.gz DUMYFPXOJKUEOS-QMMMGPOBSA-N 0 0 183.255 -0.530 50 0 ABAARN CCN1CCN(S(C)(=O)=O)CC1 23379145 167211794 /nfs/dbraw/zinc/21/17/94/167211794.db2.gz ACGSACSDQNLVRP-UHFFFAOYSA-N 0 0 192.284 -0.417 50 0 ABAARN CCN1CCN[C@H](C)C1=O 15015305 167212242 /nfs/dbraw/zinc/21/22/42/167212242.db2.gz NRCNPVKYFGMVNY-ZCFIWIBFSA-N 0 0 142.202 -0.173 50 0 in-vitro ABAARN CCN1CCN[C@@H](C)C1=O 15015304 167212575 /nfs/dbraw/zinc/21/25/75/167212575.db2.gz NRCNPVKYFGMVNY-LURJTMIESA-N 0 0 142.202 -0.173 50 0 in-vitro ABAARN CCN1CC[NH+](CC(=O)[O-])CC1 19735657 167213245 /nfs/dbraw/zinc/21/32/45/167213245.db2.gz WUEHSFSWKSCHCK-UHFFFAOYSA-N 0 0 172.228 -0.292 50 0 in-vitro ABAARN CCN1CCNC(=O)C1 39077681 167214733 /nfs/dbraw/zinc/21/47/33/167214733.db2.gz PEOVTXAOQZOBEY-UHFFFAOYSA-N 0 0 128.175 -0.562 50 0 in-vitro ABAARN CCN1CCN2CCCN[C@H]2C1=O 32627323 167214781 /nfs/dbraw/zinc/21/47/81/167214781.db2.gz DUMYFPXOJKUEOS-MRVPVSSYSA-N 0 0 183.255 -0.530 50 0 ABAARN CC[N@@H+]1CCO[C@H](C(=O)[O-])C1 43704181 167215912 /nfs/dbraw/zinc/21/59/12/167215912.db2.gz ZWKAACPJQCCKND-LURJTMIESA-N 0 0 159.185 -0.208 50 0 in-vitro ABAARN CC[N@@H+]1CCO[C@@H](C(=O)[O-])C1 43704183 167219808 /nfs/dbraw/zinc/21/98/08/167219808.db2.gz ZWKAACPJQCCKND-ZCFIWIBFSA-N 0 0 159.185 -0.208 50 0 in-vitro ABAARN CCN1CCOS1(=O)=O 95629945 167220355 /nfs/dbraw/zinc/22/03/55/167220355.db2.gz LVSWOPFLCVFGDQ-UHFFFAOYSA-N 0 0 151.187 -0.417 50 0 in-vitro ABAARN CCN1CNC(=S)NC1 19851849 167221330 /nfs/dbraw/zinc/22/13/30/167221330.db2.gz BXHMBJHMQYKQQA-UHFFFAOYSA-N 0 0 145.231 -0.299 50 0 in-vitro ABAARN CCN1CCn2c(n[nH]c2=O)C1=O 96179461 167222303 /nfs/dbraw/zinc/22/23/03/167222303.db2.gz VLNMMPIITALVCB-UHFFFAOYSA-N 0 0 182.183 -0.953 50 0 ABAARN CCN1CNCC1=O 84425879 167222418 /nfs/dbraw/zinc/22/24/18/167222418.db2.gz MHDYEXGCFUHEKW-UHFFFAOYSA-N 0 0 114.148 -0.604 50 0 in-vitro ABAARN CCN1C[C@@H](C(N)=O)CC1=O 6129999 167223696 /nfs/dbraw/zinc/22/36/96/167223696.db2.gz TWJSDJTWVVOXRT-YFKPBYRVSA-N 0 0 156.185 -0.660 50 0 in-vitro ABAARN CCN1C[C@H](CO)CC1=O 42383910 167226624 /nfs/dbraw/zinc/22/66/24/167226624.db2.gz IQUCSWPMKAMAQG-ZCFIWIBFSA-N 0 0 143.186 -0.153 50 0 in-vitro ABAARN CCN1C[C@H](C(N)=O)CC1=O 6129997 167226980 /nfs/dbraw/zinc/22/69/80/167226980.db2.gz TWJSDJTWVVOXRT-RXMQYKEDSA-N 0 0 156.185 -0.660 50 0 in-vitro ABAARN CCN1C[C@H](O)CNC1=O 84426412 167227921 /nfs/dbraw/zinc/22/79/21/167227921.db2.gz KNFLVRWYXCUQRE-RXMQYKEDSA-N 0 0 144.174 -0.608 50 0 ABAARN CCN1C[C@@H](C)NCC1=O 35270126 167228324 /nfs/dbraw/zinc/22/83/24/167228324.db2.gz HKAYDMPIWDDERB-ZCFIWIBFSA-N 0 0 142.202 -0.173 50 0 in-vitro ABAARN CCN1C[C@@H](CO)CC1=O 42383915 167228437 /nfs/dbraw/zinc/22/84/37/167228437.db2.gz IQUCSWPMKAMAQG-LURJTMIESA-N 0 0 143.186 -0.153 50 0 in-vitro ABAARN CCN1C[C@H](C)NCC1=O 35270124 167228549 /nfs/dbraw/zinc/22/85/49/167228549.db2.gz HKAYDMPIWDDERB-LURJTMIESA-N 0 0 142.202 -0.173 50 0 ABAARN CCN1C[C@@H](O)CNC1=O 84426413 167229191 /nfs/dbraw/zinc/22/91/91/167229191.db2.gz KNFLVRWYXCUQRE-YFKPBYRVSA-N 0 0 144.174 -0.608 50 0 ABAARN CCNC(=O)CN1CCCC1=O 32726997 167232341 /nfs/dbraw/zinc/23/23/41/167232341.db2.gz KSRHZANCDNFKRR-UHFFFAOYSA-N 0 0 170.212 -0.255 50 0 ABAARN CCNC(=O)C(=O)OCC 5591701 167232870 /nfs/dbraw/zinc/23/28/70/167232870.db2.gz LJVOAECROPQPNP-UHFFFAOYSA-N 0 0 145.158 -0.314 50 0 ABAARN CCNC(=O)CC[C@H](N)C(=O)OC 97756751 167232985 /nfs/dbraw/zinc/23/29/85/167232985.db2.gz XXRWOHCDMHWPHM-LURJTMIESA-N 0 0 188.227 -0.597 50 0 ABAARN CCNC(=O)CCO 34588018 167233024 /nfs/dbraw/zinc/23/30/24/167233024.db2.gz SVLZREHLAYHYRT-UHFFFAOYSA-N 0 0 117.148 -0.495 50 0 in-vitro ABAARN CCNC(=O)C(=O)N1CCCC1 4525757 167233175 /nfs/dbraw/zinc/23/31/75/167233175.db2.gz QXWIHJLUMKRSNG-UHFFFAOYSA-N 0 0 170.212 -0.255 50 0 ABAARN CCNC(=O)C(=O)NCC 1764601 167233230 /nfs/dbraw/zinc/23/32/30/167233230.db2.gz FFYAVOJIYAAUNX-UHFFFAOYSA-N 0 0 144.174 -0.741 50 0 in-vitro ABAARN CCNC(=O)C(C)(C)O 410149 167233599 /nfs/dbraw/zinc/23/35/99/167233599.db2.gz DIZHGPJWAFTWBG-UHFFFAOYSA-N 0 0 131.175 -0.107 50 0 ABAARN CCNC(=O)C(N)=S 33841367 167233741 /nfs/dbraw/zinc/23/37/41/167233741.db2.gz RLYBUVDWOWNEFH-UHFFFAOYSA-N 0 0 132.188 -0.591 50 0 ABAARN CCNC(=O)CC[C@H]([NH3+])C(=O)[O-] 1532828 167234025 /nfs/dbraw/zinc/23/40/25/167234025.db2.gz DATAGRPVKZEWHA-YFKPBYRVSA-N 0 0 174.200 -0.685 50 0 endogenous,investigational ABAARN CCNC(=O)C(=O)NCCCOC 4600341 167234661 /nfs/dbraw/zinc/23/46/61/167234661.db2.gz TWPDOPHSXQZJCQ-UHFFFAOYSA-N 0 0 188.227 -0.725 50 0 ABAARN CCNC(=O)CC[C@@H]([NH3+])C(=O)[O-] 2046330 167234727 /nfs/dbraw/zinc/23/47/27/167234727.db2.gz DATAGRPVKZEWHA-RXMQYKEDSA-N 0 0 174.200 -0.685 50 0 endogenous,in-man ABAARN CCNC(=O)CC(=O)NCC 2565627 167235351 /nfs/dbraw/zinc/23/53/51/167235351.db2.gz YMTUEKLZYBEJSW-UHFFFAOYSA-N 0 0 158.201 -0.351 50 0 ABAARN CCNC(=O)C[C@@H](C)O 34245870 167237085 /nfs/dbraw/zinc/23/70/85/167237085.db2.gz GSIPBDZNJDVUEQ-RXMQYKEDSA-N 0 0 131.175 -0.107 50 0 ABAARN CCNC(=O)C[C@H](C)O 34245872 167238064 /nfs/dbraw/zinc/23/80/64/167238064.db2.gz GSIPBDZNJDVUEQ-YFKPBYRVSA-N 0 0 131.175 -0.107 50 0 ABAARN CCNC(=O)CO 34588014 167238243 /nfs/dbraw/zinc/23/82/43/167238243.db2.gz HWVOWKVXWMUGMS-UHFFFAOYSA-N 0 0 103.121 -0.885 50 0 ABAARN CCNC(=O)CN1CCOCC1 20444383 167239382 /nfs/dbraw/zinc/23/93/82/167239382.db2.gz QQEMHNIESYLIEB-UHFFFAOYSA-N 0 0 172.228 -0.545 50 0 ABAARN CCNC(=O)Cn1ccc(N)n1 37418662 167239907 /nfs/dbraw/zinc/23/99/07/167239907.db2.gz KHLHKUMJRSFDGZ-UHFFFAOYSA-N 0 0 168.200 -0.399 50 0 in-vitro ABAARN CCNC(=O)N1CCN(C(C)=O)CC1 334965 167240091 /nfs/dbraw/zinc/24/00/91/167240091.db2.gz DXJHUMXFQJQTMZ-UHFFFAOYSA-N 0 0 199.254 -0.120 50 0 ABAARN CCNC(=O)NCN1CCOCC1 31778131 167242960 /nfs/dbraw/zinc/24/29/60/167242960.db2.gz BDIDEQARMJLJCE-UHFFFAOYSA-N 0 0 187.243 -0.405 50 0 ABAARN CCNC(=O)NC 3628841 167243343 /nfs/dbraw/zinc/24/33/43/167243343.db2.gz IABRWXCXQSTUSS-UHFFFAOYSA-N 0 0 102.137 -0.065 50 0 ABAARN CCNC(=O)NCCO 5852364 167243379 /nfs/dbraw/zinc/24/33/79/167243379.db2.gz MEEMWRUUCUSUTN-UHFFFAOYSA-N 0 0 132.163 -0.702 50 0 in-vitro ABAARN CCNC(=O)NCCCO 2173013 167243736 /nfs/dbraw/zinc/24/37/36/167243736.db2.gz KGRHIUPOERZWSM-UHFFFAOYSA-N 0 0 146.190 -0.312 50 0 in-vitro ABAARN CCNC(=O)NCCOC 2173014 167244342 /nfs/dbraw/zinc/24/43/42/167244342.db2.gz DWGAKQMYNCAALF-UHFFFAOYSA-N 0 0 146.190 -0.048 50 0 ABAARN CCNC(=O)NO 5298836 167244865 /nfs/dbraw/zinc/24/48/65/167244865.db2.gz PPWNKYXWTZJASD-UHFFFAOYSA-N 0 0 104.109 -0.305 50 0 ABAARN CCNC(=O)[C@@H](C)O 5852670 167247585 /nfs/dbraw/zinc/24/75/85/167247585.db2.gz PWHWWMHNXSWQLD-SCSAIBSYSA-N 0 0 117.148 -0.497 50 0 in-vitro ABAARN CCNC(=O)SC[C@H]([NH3+])C(=O)[O-] 2573509 167247671 /nfs/dbraw/zinc/24/76/71/167247671.db2.gz FDEOPFSXGJBPRR-BYPYZUCNSA-N 0 0 192.240 -0.139 50 0 ABAARN CCNC(=O)[C@H](C)O 1712676 167248783 /nfs/dbraw/zinc/24/87/83/167248783.db2.gz PWHWWMHNXSWQLD-BYPYZUCNSA-N 0 0 117.148 -0.497 50 0 in-vitro ABAARN CCNC(=O)[C@H]1CC(=O)N(CC)C1 12138141 167249042 /nfs/dbraw/zinc/24/90/42/167249042.db2.gz QOUHSTGXENIUQC-ZETCQYMHSA-N 0 0 184.239 -0.009 50 0 ABAARN CCNC(=O)[C@@H]1CC(=O)N(CC)C1 12138142 167250306 /nfs/dbraw/zinc/25/03/06/167250306.db2.gz QOUHSTGXENIUQC-SSDOTTSWSA-N 0 0 184.239 -0.009 50 0 ABAARN CCNC(=O)c1c(N)cnn1C 2537237 167252061 /nfs/dbraw/zinc/25/20/61/167252061.db2.gz PXAVNMZCVSUXIY-UHFFFAOYSA-N 0 0 168.200 -0.248 50 0 ABAARN CCNC(N)=O 1684574 167254021 /nfs/dbraw/zinc/25/40/21/167254021.db2.gz RYECOJGRJDOGPP-UHFFFAOYSA-N 0 0 88.110 -0.325 50 0 ABAARN CCNC(N)=S 1691388 167254367 /nfs/dbraw/zinc/25/43/67/167254367.db2.gz GMEHFXXZSWDEDB-UHFFFAOYSA-N 0 0 104.178 -0.161 50 0 in-vitro ABAARN CCNC(=O)c1cn[nH]n1 70190771 167254900 /nfs/dbraw/zinc/25/49/00/167254900.db2.gz VTJBQJOBKLNCDW-UHFFFAOYSA-N 0 0 140.146 -0.446 50 0 in-vitro ABAARN CCNC(=O)c1nonc1N 1295889 167255194 /nfs/dbraw/zinc/25/51/94/167255194.db2.gz SHEMHFLPXQDCPX-UHFFFAOYSA-N 0 0 156.145 -0.599 50 0 ABAARN CCNC(=S)N(C)N 34216105 167255218 /nfs/dbraw/zinc/25/52/18/167255218.db2.gz LVVBQSXYTIORRU-UHFFFAOYSA-N 0 0 133.220 -0.314 50 0 ABAARN CCNC(=S)Nn1cnnc1 1398909 167255448 /nfs/dbraw/zinc/25/54/48/167255448.db2.gz KIKXOOGOLARHIO-UHFFFAOYSA-N 0 0 171.229 -0.284 50 0 ABAARN CCNC(=S)NN 5447677 167255966 /nfs/dbraw/zinc/25/59/66/167255966.db2.gz SKYYTGUCWARUCL-UHFFFAOYSA-N 0 0 119.193 -0.656 50 0 in-vitro ABAARN CCNC(=S)NN1CCOCC1 34635 167256168 /nfs/dbraw/zinc/25/61/68/167256168.db2.gz JGJFUJCWPXNRPT-UHFFFAOYSA-N 0 0 189.284 -0.282 50 0 ABAARN CCNC(=O)c1nn(C)cc1N 2537280 167256719 /nfs/dbraw/zinc/25/67/19/167256719.db2.gz PQAIVFGFPMSDDB-UHFFFAOYSA-N 0 0 168.200 -0.248 50 0 ABAARN CCNCC(=O)OC 19885654 167258511 /nfs/dbraw/zinc/25/85/11/167258511.db2.gz NYEHYTMDKFXJEE-UHFFFAOYSA-N 0 0 117.148 -0.231 50 0 in-vitro ABAARN CC[NH2+]CC(=O)[O-] 1532340 167259757 /nfs/dbraw/zinc/25/97/57/167259757.db2.gz YPIGGYHFMKJNKV-UHFFFAOYSA-N 0 0 103.121 -0.320 50 0 endogenous,in-man ABAARN CCNC=O 1597362 167260567 /nfs/dbraw/zinc/26/05/67/167260567.db2.gz KERBAAIBDHEFDD-UHFFFAOYSA-N 0 0 73.095 -0.248 50 0 ABAARN CCNO 59454909 167280577 /nfs/dbraw/zinc/28/05/77/167280577.db2.gz VDUIPQNXOQMTBF-UHFFFAOYSA-N 0 0 61.084 -0.015 50 0 in-vitro ABAARN CCNS(C)(=O)=O 5456705 167281516 /nfs/dbraw/zinc/28/15/16/167281516.db2.gz PZVFQOBASICMME-UHFFFAOYSA-N 0 0 123.177 -0.445 50 0 in-vitro ABAARN CCNS(=O)(=O)c1cnn(C)c1 37064489 167281773 /nfs/dbraw/zinc/28/17/73/167281773.db2.gz UWXGFODBSNVPSX-UHFFFAOYSA-N 0 0 189.240 -0.282 50 0 ABAARN CCNN 38141551 167282554 /nfs/dbraw/zinc/28/25/54/167282554.db2.gz WHRIKZCFRVTHJH-UHFFFAOYSA-N 0 0 60.100 -0.530 50 0 in-vitro ABAARN CC[NH2+][C@@H](CO)C(=O)[O-] 83962029 167287435 /nfs/dbraw/zinc/28/74/35/167287435.db2.gz UDQZPEAGXXTEAV-BYPYZUCNSA-N 0 0 133.147 -0.959 50 0 ABAARN CC[NH2+][C@H](CO)C(=O)[O-] 83962031 167298989 /nfs/dbraw/zinc/29/89/89/167298989.db2.gz UDQZPEAGXXTEAV-SCSAIBSYSA-N 0 0 133.147 -0.959 50 0 ABAARN CCNc1cc(=O)nc(N)[nH]1 15767264 167306137 /nfs/dbraw/zinc/30/61/37/167306137.db2.gz OYJHYDNQKBXDFD-UHFFFAOYSA-N 0 0 154.173 -0.216 50 0 ABAARN CCNc1cc(=O)n(C)c(=O)n1C 284305 167306435 /nfs/dbraw/zinc/30/64/35/167306435.db2.gz LKDYUNLCDHHAQX-UHFFFAOYSA-N 0 0 183.211 -0.484 50 0 ABAARN CCNc1cc(=O)n(C)c(=O)[nH]1 284299 167306955 /nfs/dbraw/zinc/30/69/55/167306955.db2.gz RFHQHCHZSCUFSL-UHFFFAOYSA-N 0 0 169.184 -0.495 50 0 ABAARN CCNc1c(N)n(CC)c(=O)[nH]c1=O 37486390 167307271 /nfs/dbraw/zinc/30/72/71/167307271.db2.gz YHHAZWRUFLWOJE-UHFFFAOYSA-N 0 0 198.226 -0.430 50 0 in-vitro ABAARN CCNc1nc(N)nc(OC)n1 2011037 167311540 /nfs/dbraw/zinc/31/15/40/167311540.db2.gz MZOHHVOQVUFCIY-UHFFFAOYSA-N 0 0 169.188 -0.106 50 0 in-vitro ABAARN CCNc1ncnc(N)n1 2034775 167313406 /nfs/dbraw/zinc/31/34/06/167313406.db2.gz ZCMOXKOUKFOYFB-UHFFFAOYSA-N 0 0 139.162 -0.114 50 0 in-vitro ABAARN CCNc1[nH]c(=O)nnc1C 2886969 167314225 /nfs/dbraw/zinc/31/42/25/167314225.db2.gz KORUXMHJWSGHFL-UHFFFAOYSA-N 0 0 154.173 -0.095 50 0 ABAARN CCOC(=O)C(O)=CS(C)(=O)=O 4719451 167319006 /nfs/dbraw/zinc/31/90/06/167319006.db2.gz YMQKYTMIDJLGQM-PLNGDYQASA-N 0 0 194.208 -0.007 50 0 ABAARN CCOC(=O)C=C(N)C(=O)NC 20745991 167319186 /nfs/dbraw/zinc/31/91/86/167319186.db2.gz SPYWUQVVNDYMMR-SNAWJCMRSA-N 0 0 172.184 -0.862 50 0 ABAARN CCOC(=O)C=C1NCCNC1=O 17888540 167320351 /nfs/dbraw/zinc/32/03/51/167320351.db2.gz OMOSGPZSZJCWHI-AATRIKPKSA-N 0 0 184.195 -0.847 50 0 ABAARN CCOC(=O)C(=O)NC 5592091 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in-vitro ABAARN CCOC(=O)Cn1nnnc1N(C)C 1401592 167339035 /nfs/dbraw/zinc/33/90/35/167339035.db2.gz MWQDRNACCWOILI-UHFFFAOYSA-N 0 0 199.214 -0.698 50 0 ABAARN CCOC(=O)Cn1cccc(N)c1=O 33358736 167339213 /nfs/dbraw/zinc/33/92/13/167339213.db2.gz BQWBDOJVEUYSPH-UHFFFAOYSA-N 0 0 196.206 -0.006 50 0 ABAARN CCOC(=O)Cn1cncn1 2558749 167339253 /nfs/dbraw/zinc/33/92/53/167339253.db2.gz KOXLIKDTQXSKIE-UHFFFAOYSA-N 0 0 155.157 -0.159 50 0 ABAARN CCOC(=O)Cc1nnn(C)n1 1723380 167339262 /nfs/dbraw/zinc/33/92/62/167339262.db2.gz JTHBWNLNZDXTKP-UHFFFAOYSA-N 0 0 170.172 -0.684 50 0 ABAARN CCOC(=O)Cn1cc(CO)nn1 34925576 167339345 /nfs/dbraw/zinc/33/93/45/167339345.db2.gz CWNGKDZLVJXDNC-UHFFFAOYSA-N 0 0 185.183 -0.667 50 0 ABAARN CCOC(=O)Cn1nnnc1C 1424559 167339576 /nfs/dbraw/zinc/33/95/76/167339576.db2.gz JEHJIBCHVCJCMG-UHFFFAOYSA-N 0 0 170.172 -0.455 50 0 ABAARN CCOC(=O)Cn1ncccc1=O 36652417 167339759 /nfs/dbraw/zinc/33/97/59/167339759.db2.gz ZIRHWJVYWVLEGC-UHFFFAOYSA-N 0 0 182.179 -0.194 50 0 ABAARN CCOC(=O)Cc1cnc[nH]c1=O 40546520 167339985 /nfs/dbraw/zinc/33/99/85/167339985.db2.gz LBOPQWUXCIRYIU-UHFFFAOYSA-N 0 0 182.179 -0.125 50 0 in-vitro ABAARN CCOC(=O)Cc1nnnn1C 1504954 167340036 /nfs/dbraw/zinc/34/00/36/167340036.db2.gz HLBZHKKLMFWCSY-UHFFFAOYSA-N 0 0 170.172 -0.684 50 0 ABAARN CCOC(=O)Cn1cc(N)nn1 94968094 167340091 /nfs/dbraw/zinc/34/00/91/167340091.db2.gz VLIFTOVYDBWMTK-UHFFFAOYSA-N 0 0 170.172 -0.577 50 0 ABAARN CCOC(=O)Cc1noc(CN)n1 73641139 167340139 /nfs/dbraw/zinc/34/01/39/167340139.db2.gz QNTLWWYRLLEGMG-UHFFFAOYSA-N 0 0 185.183 -0.366 50 0 ABAARN CCOC(=O)Cn1cnc(N)n1 37730088 167340216 /nfs/dbraw/zinc/34/02/16/167340216.db2.gz ZBTDJZDIEQXLQN-UHFFFAOYSA-N 0 0 170.172 -0.577 50 0 in-vitro ABAARN CCOC(=O)Cc1nc(N)n[nH]1 5967403 167340365 /nfs/dbraw/zinc/34/03/65/167340365.db2.gz NWORJPBMFMZKAQ-UHFFFAOYSA-N 0 0 170.172 -0.508 50 0 ABAARN CCOC(=O)Cn1ncnn1 1564364 167340585 /nfs/dbraw/zinc/34/05/85/167340585.db2.gz NWGLEJPMJQYVOY-UHFFFAOYSA-N 0 0 156.145 -0.764 50 0 ABAARN CCOC(=O)NCC(=O)OC 22002432 167341811 /nfs/dbraw/zinc/34/18/11/167341811.db2.gz JHESHOHUMIZHMB-UHFFFAOYSA-N 0 0 161.157 -0.095 50 0 ABAARN CCOC(=O)N1CCNC(=O)CC1 36379442 167341938 /nfs/dbraw/zinc/34/19/38/167341938.db2.gz NPWNEOWJDRCIIG-UHFFFAOYSA-N 0 0 186.211 -0.035 50 0 in-vitro ABAARN CCOC(=O)NC(N)=O 1555401 167342538 /nfs/dbraw/zinc/34/25/38/167342538.db2.gz PIHPSKJRLDSJPX-UHFFFAOYSA-N 0 0 132.119 -0.189 50 0 ABAARN CCOC(=O)NCO 1571059 167343067 /nfs/dbraw/zinc/34/30/67/167343067.db2.gz LTXYFELJDAARCU-UHFFFAOYSA-N 0 0 119.120 -0.318 50 0 ABAARN CCOC(=O)NCCO 1718597 167343289 /nfs/dbraw/zinc/34/32/89/167343289.db2.gz IDWDPUULTDNNBY-UHFFFAOYSA-N 0 0 133.147 -0.275 50 0 in-vitro ABAARN CCOC(=O)NC(CC)(CO)CO 3075370 167343508 /nfs/dbraw/zinc/34/35/08/167343508.db2.gz NWKUMLGKSCLZRO-UHFFFAOYSA-N 0 0 191.227 -0.134 50 0 ABAARN CCOC(=O)OCNC=O 43224403 167344914 /nfs/dbraw/zinc/34/49/14/167344914.db2.gz XPGVLLCHASWZGK-UHFFFAOYSA-N 0 0 147.130 -0.137 50 0 ABAARN CCOC(=O)[C@@H](C)C(=O)NC 3075347 167346302 /nfs/dbraw/zinc/34/63/02/167346302.db2.gz PCZFEJQVPRAMIT-YFKPBYRVSA-N 0 0 159.185 -0.068 50 0 ABAARN CCOC(=O)[C@@H](C)O 391792 167346765 /nfs/dbraw/zinc/34/67/65/167346765.db2.gz LZCLXQDLBQLTDK-SCSAIBSYSA-N 0 0 118.132 -0.070 50 0 endogenous,in-man ABAARN CCOC(=O)[C@@H](C)N 54954747 167346815 /nfs/dbraw/zinc/34/68/15/167346815.db2.gz ROBXZHNBBCHEIQ-SCSAIBSYSA-N 0 0 117.148 -0.103 50 0 in-vitro ABAARN CCOC(=O)[C@@H](N)CC(C)=O 168985570 167347185 /nfs/dbraw/zinc/34/71/85/167347185.db2.gz IGWSNQJUXWKSJU-LURJTMIESA-N 0 0 159.185 -0.144 50 0 ABAARN CCOC(=O)[C@@H](C)S(N)(=O)=O 49955301 167347311 /nfs/dbraw/zinc/34/73/11/167347311.db2.gz ASEJPRVSANXNLX-SCSAIBSYSA-N 0 0 181.213 -0.774 50 0 ABAARN CCOC(=O)[C@@H](N)C(C)=O 12506851 167347350 /nfs/dbraw/zinc/34/73/50/167347350.db2.gz ILZPCWYLRFUNFZ-YFKPBYRVSA-N 0 0 145.158 -0.534 50 0 in-vitro ABAARN CCOC(=O)[C@@H](N)[C@@H](C)O 14983113 167347512 /nfs/dbraw/zinc/34/75/12/167347512.db2.gz JNTDLWHHJMGLGD-UHNVWZDZSA-N 0 0 147.174 -0.742 50 0 ABAARN CCOC(=O)[C@@H](N)Cc1c[nH]cn1 2510045 167348155 /nfs/dbraw/zinc/34/81/55/167348155.db2.gz ACHWEOLUTJAHLV-ZETCQYMHSA-N 0 0 183.211 -0.157 50 0 in-vitro ABAARN CCOC(=O)[C@@H](C)S(C)(=O)=O 38973503 167348561 /nfs/dbraw/zinc/34/85/61/167348561.db2.gz KVYLGLYBQFEJAK-RXMQYKEDSA-N 0 0 180.225 -0.017 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1CC=NN1 82049870 167350407 /nfs/dbraw/zinc/35/04/07/167350407.db2.gz UVWBRBQHQMCEGW-YFKPBYRVSA-N 0 0 142.158 -0.103 50 0 ABAARN CCOC(=O)[C@@H](N)[C@@H]1CCOC1 37459950 167350653 /nfs/dbraw/zinc/35/06/53/167350653.db2.gz SRJQMYIGTOXOGE-RQJHMYQMSA-N 0 0 173.212 -0.087 50 0 in-vitro ABAARN CCOC(=O)[C@@H](O)COC 86521112 167350856 /nfs/dbraw/zinc/35/08/56/167350856.db2.gz NRIKZWZJVNSHAY-YFKPBYRVSA-N 0 0 148.158 -0.443 50 0 in-vitro ABAARN CCOC(=O)c1c(N)n[nH]c1C 100348141 167350967 /nfs/dbraw/zinc/35/09/67/167350967.db2.gz MWBSCVAEBMHDOT-RXMQYKEDSA-N 0 0 169.184 -0.088 50 0 ABAARN CCOC(=O)c1c[nH]c(=S)nc1N 4644872 167351488 /nfs/dbraw/zinc/35/14/88/167351488.db2.gz ZAAQVOIXKWHSKF-SCSAIBSYSA-N 0 0 199.235 -0.108 50 0 ABAARN CCOC(=O)C(NC(C)=O)=C(C)O 2046333 167351893 /nfs/dbraw/zinc/35/18/93/167351893.db2.gz YUXXFBQECDBUIB-ZETCQYMHSA-N 0 0 187.195 -0.357 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1C=NNC1=O 100475695 167351922 /nfs/dbraw/zinc/35/19/22/167351922.db2.gz FTVCASSWGUDZNM-SCSAIBSYSA-N 0 0 156.141 -0.719 50 0 ABAARN CCOC(=O)[C@@H]1C(=O)CCN(C)C1=O 115806059 167352041 /nfs/dbraw/zinc/35/20/41/167352041.db2.gz BCHJEQRJQJAXLE-SSDOTTSWSA-N 0 0 199.206 -0.403 50 0 in-vitro ABAARN CCOC(=O)[C@@H](N)c1nccn1C 15443018 167352060 /nfs/dbraw/zinc/35/20/60/167352060.db2.gz FKBADDXIMYOKFU-LURJTMIESA-N 0 0 183.211 -0.017 50 0 in-vitro ABAARN CCOC(=O)[C@@H](N)[C@H]1CCOC1 37459952 167352379 /nfs/dbraw/zinc/35/23/79/167352379.db2.gz SRJQMYIGTOXOGE-BQBZGAKWSA-N 0 0 173.212 -0.087 50 0 in-vitro ABAARN CCOC(=O)[C@@H](O)[C@@H]1CCOC1 50975686 167352428 /nfs/dbraw/zinc/35/24/28/167352428.db2.gz ZLHNHDYYRVHBSP-RQJHMYQMSA-N 0 0 174.196 -0.053 50 0 in-vitro ABAARN CCOC(=O)[C@@H](O)[C@H]1CCOC1 50975692 167352589 /nfs/dbraw/zinc/35/25/89/167352589.db2.gz ZLHNHDYYRVHBSP-BQBZGAKWSA-N 0 0 174.196 -0.053 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1CCC(=O)N1 4100872 167352638 /nfs/dbraw/zinc/35/26/38/167352638.db2.gz QYJOOVQLTTVTJY-YFKPBYRVSA-N 0 0 157.169 -0.172 50 0 biogenic,in-vitro ABAARN CCOC(=O)[C@@H]1CCON1 39087541 167353403 /nfs/dbraw/zinc/35/34/03/167353403.db2.gz HMZIYRDMQHXMAF-YFKPBYRVSA-N 0 0 145.158 -0.157 50 0 ABAARN CCOC(=O)[C@@H]1CC[NH2+][C@@H]1C(=O)[O-] 169794986 167353549 /nfs/dbraw/zinc/35/35/49/167353549.db2.gz NAUCURGOLKRMOT-RITPCOANSA-N 0 0 187.195 -0.388 50 0 ABAARN CCOC(=O)[C@@H]1CCNO1 39087566 167353628 /nfs/dbraw/zinc/35/36/28/167353628.db2.gz KLVMKHUJHUNBMF-YFKPBYRVSA-N 0 0 145.158 -0.157 50 0 ABAARN CCOC(=O)[C@@H]1NCC[C@H]1O 14507869 167353928 /nfs/dbraw/zinc/35/39/28/167353928.db2.gz FHUKGWIMPWBXLF-PHDIDXHHSA-N 0 0 159.185 -0.728 50 0 ABAARN CCOC(=O)C1=C(O)CCCN1 16698076 167353951 /nfs/dbraw/zinc/35/39/51/167353951.db2.gz GZKXDXWQRWCIEG-SSDOTTSWSA-N 0 0 171.196 -0.129 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1CNC(=O)[C@@H]1C 39203045 167353979 /nfs/dbraw/zinc/35/39/79/167353979.db2.gz NTNCSUZFSPRCHX-PHDIDXHHSA-N 0 0 171.196 -0.068 50 0 ABAARN CCOC(=O)[C@@H]1C[C@@H](O)CN1 1583322 167354006 /nfs/dbraw/zinc/35/40/06/167354006.db2.gz JMHQESARJMGVCZ-RITPCOANSA-N 0 0 159.185 -0.728 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1NC(=O)N(C)C1=O 1644946 167354009 /nfs/dbraw/zinc/35/40/09/167354009.db2.gz NILZBYCDEFCXPX-SCSAIBSYSA-N 0 0 186.167 -0.900 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1COCCN1 39088171 167354042 /nfs/dbraw/zinc/35/40/42/167354042.db2.gz WQOAAQVACAHQMK-LURJTMIESA-N 0 0 159.185 -0.462 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1CO1 1433351 167354147 /nfs/dbraw/zinc/35/41/47/167354147.db2.gz LSGWSXRILNPXKJ-BYPYZUCNSA-N 0 0 116.116 -0.052 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1CCNC(=O)C1=O 4108761 167354164 /nfs/dbraw/zinc/35/41/64/167354164.db2.gz UYMPBTFWKORAQR-RXMQYKEDSA-N 0 0 185.179 -0.745 50 0 ABAARN CCOC(=O)[C@@H]1CC[NH2+][C@H]1C(=O)[O-] 169794988 167354351 /nfs/dbraw/zinc/35/43/51/167354351.db2.gz NAUCURGOLKRMOT-PHDIDXHHSA-N 0 0 187.195 -0.388 50 0 ABAARN CCOC(=O)[C@@H]1CCNC1=O 12647663 167354451 /nfs/dbraw/zinc/35/44/51/167354451.db2.gz FHHMWJMUMOYGQW-RXMQYKEDSA-N 0 0 157.169 -0.314 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1CN(C)C(=O)C1=O 4352987 167354753 /nfs/dbraw/zinc/35/47/53/167354753.db2.gz QPNRXESHQABUCD-RXMQYKEDSA-N 0 0 185.179 -0.793 50 0 ABAARN CCOC(=O)[C@@H]1CNCCO1 20358003 167354880 /nfs/dbraw/zinc/35/48/80/167354880.db2.gz PTWKMUDNOPBYJO-LURJTMIESA-N 0 0 159.185 -0.462 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1C[C@H](O)CN1 1583324 167354944 /nfs/dbraw/zinc/35/49/44/167354944.db2.gz JMHQESARJMGVCZ-WDSKDSINSA-N 0 0 159.185 -0.728 50 0 ABAARN CCOC(=O)[C@@H]1NCC[C@@H]1O 14507863 167355136 /nfs/dbraw/zinc/35/51/36/167355136.db2.gz FHUKGWIMPWBXLF-NTSWFWBYSA-N 0 0 159.185 -0.728 50 0 ABAARN CCOC(=O)[C@@H]1CCS(=O)(=O)N1 16697900 167355170 /nfs/dbraw/zinc/35/51/70/167355170.db2.gz DOQNCFXSMXIUGB-YFKPBYRVSA-N 0 0 193.224 -0.759 50 0 in-vitro ABAARN CCOC(=O)[C@@H]1CNC(=O)C1 12650383 167355336 /nfs/dbraw/zinc/35/53/36/167355336.db2.gz QWMPXTNXXREMCK-YFKPBYRVSA-N 0 0 157.169 -0.314 50 0 ABAARN CCOC(=O)[C@@H]1O[C@H]1C(=O)OCC 2382901 167355342 /nfs/dbraw/zinc/35/53/42/167355342.db2.gz LDFQMMUIJQDSAB-PHDIDXHHSA-N 0 0 188.179 -0.120 50 0 in-vitro ABAARN CCOC(=O)[C@H](C)N 54954749 167355986 /nfs/dbraw/zinc/35/59/86/167355986.db2.gz ROBXZHNBBCHEIQ-BYPYZUCNSA-N 0 0 117.148 -0.103 50 0 in-vitro ABAARN CCOC(=O)[C@@]1(C)NC(=O)NC1=O 6655824 167356030 /nfs/dbraw/zinc/35/60/30/167356030.db2.gz GWFSZBDZZNQAHY-ZETCQYMHSA-N 0 0 186.167 -0.852 50 0 ABAARN CCOC(=O)[C@H](C)C(=O)NC 3075348 167356574 /nfs/dbraw/zinc/35/65/74/167356574.db2.gz PCZFEJQVPRAMIT-RXMQYKEDSA-N 0 0 159.185 -0.068 50 0 ABAARN CCOC(=O)[C@@]1(N)CC(=O)NC1=O 39168692 167356625 /nfs/dbraw/zinc/35/66/25/167356625.db2.gz PJMURKYAHVPDLH-SSDOTTSWSA-N 0 0 186.167 -0.866 50 0 in-vitro ABAARN CCOC(=O)[C@H](C)S(N)(=O)=O 49955302 167358415 /nfs/dbraw/zinc/35/84/15/167358415.db2.gz ASEJPRVSANXNLX-BYPYZUCNSA-N 0 0 181.213 -0.774 50 0 ABAARN CCOC(=O)[C@H](N)[C@H]1CCOC1 37459951 167358536 /nfs/dbraw/zinc/35/85/36/167358536.db2.gz SRJQMYIGTOXOGE-NKWVEPMBSA-N 0 0 173.212 -0.087 50 0 in-vitro ABAARN CCOC(=O)[C@H](C)O 391793 167359127 /nfs/dbraw/zinc/35/91/27/167359127.db2.gz LZCLXQDLBQLTDK-BYPYZUCNSA-N 0 0 118.132 -0.070 50 0 endogenous,in-man ABAARN CCOC(=O)[C@H](N)Cc1c[nH]cn1 20231726 167359130 /nfs/dbraw/zinc/35/91/30/167359130.db2.gz ACHWEOLUTJAHLV-SSDOTTSWSA-N 0 0 183.211 -0.157 50 0 in-vitro ABAARN CCOC(=O)[C@H](N)[C@H](C)O 26515420 167359249 /nfs/dbraw/zinc/35/92/49/167359249.db2.gz JNTDLWHHJMGLGD-CRCLSJGQSA-N 0 0 147.174 -0.742 50 0 ABAARN CCOC(=O)[C@H](N)C(C)=O 12506853 167359431 /nfs/dbraw/zinc/35/94/31/167359431.db2.gz ILZPCWYLRFUNFZ-RXMQYKEDSA-N 0 0 145.158 -0.534 50 0 in-vitro ABAARN CCOC(=O)[C@H](C)S(C)(=O)=O 38973504 167359547 /nfs/dbraw/zinc/35/95/47/167359547.db2.gz KVYLGLYBQFEJAK-YFKPBYRVSA-N 0 0 180.225 -0.017 50 0 in-vitro ABAARN CCOC(=O)[C@H](N)CCOC 52786569 167359642 /nfs/dbraw/zinc/35/96/42/167359642.db2.gz ZMXGJUAWEAKABJ-ZCFIWIBFSA-N 0 0 161.201 -0.087 50 0 in-vitro ABAARN CCOC(=O)[C@H](N)[C@@H](C)O 95670854 167359676 /nfs/dbraw/zinc/35/96/76/167359676.db2.gz JNTDLWHHJMGLGD-RFZPGFLSSA-N 0 0 147.174 -0.742 50 0 ABAARN CCOC(=O)[C@H](N)[C@@H]1CCOC1 37459949 167359803 /nfs/dbraw/zinc/35/98/03/167359803.db2.gz SRJQMYIGTOXOGE-RNFRBKRXSA-N 0 0 173.212 -0.087 50 0 in-vitro ABAARN CCOC(=O)[C@H](N)CC(C)=O 168985488 167360225 /nfs/dbraw/zinc/36/02/25/167360225.db2.gz IGWSNQJUXWKSJU-ZCFIWIBFSA-N 0 0 159.185 -0.144 50 0 ABAARN CCOC(=O)C(NC(C)=O)=C(C)O 1591965 167360558 /nfs/dbraw/zinc/36/05/58/167360558.db2.gz YUXXFBQECDBUIB-SSDOTTSWSA-N 0 0 187.195 -0.357 50 0 in-vitro ABAARN CCOC(=O)[C@H]1CC=NN1 82049874 167360712 /nfs/dbraw/zinc/36/07/12/167360712.db2.gz UVWBRBQHQMCEGW-RXMQYKEDSA-N 0 0 142.158 -0.103 50 0 ABAARN CCOC(=O)[C@H]1CCS(=O)(=O)N1 16697902 167361048 /nfs/dbraw/zinc/36/10/48/167361048.db2.gz DOQNCFXSMXIUGB-RXMQYKEDSA-N 0 0 193.224 -0.759 50 0 in-vitro ABAARN CCOC(=O)c1c(N)n[nH]c1C 100348146 167361083 /nfs/dbraw/zinc/36/10/83/167361083.db2.gz MWBSCVAEBMHDOT-YFKPBYRVSA-N 0 0 169.184 -0.088 50 0 ABAARN CCOC(=O)[C@H]1C=NNC1=O 100475697 167361129 /nfs/dbraw/zinc/36/11/29/167361129.db2.gz FTVCASSWGUDZNM-BYPYZUCNSA-N 0 0 156.141 -0.719 50 0 ABAARN CCOC(=O)[C@H](O)[C@H]1CCOC1 50975689 167361206 /nfs/dbraw/zinc/36/12/06/167361206.db2.gz ZLHNHDYYRVHBSP-NKWVEPMBSA-N 0 0 174.196 -0.053 50 0 in-vitro ABAARN CCOC(=O)[C@H]1CCNC(=O)C1=O 1667935 167361431 /nfs/dbraw/zinc/36/14/31/167361431.db2.gz UYMPBTFWKORAQR-YFKPBYRVSA-N 0 0 185.179 -0.745 50 0 ABAARN CCOC(=O)[C@H]1CCNO1 39087567 167361538 /nfs/dbraw/zinc/36/15/38/167361538.db2.gz KLVMKHUJHUNBMF-RXMQYKEDSA-N 0 0 145.158 -0.157 50 0 ABAARN CCOC(=O)[C@H]1CC[NH2+][C@@H]1C(=O)[O-] 169794987 167361634 /nfs/dbraw/zinc/36/16/34/167361634.db2.gz 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/nfs/dbraw/zinc/36/99/89/167369989.db2.gz CYOMQNDPOSJEQG-UHFFFAOYSA-N 0 0 197.194 -0.304 50 0 ABAARN CCOC(=O)c1cn(C)nn1 26439017 167372101 /nfs/dbraw/zinc/37/21/01/167372101.db2.gz MKZHEQWQNVBOQI-UHFFFAOYSA-N 0 0 155.157 -0.008 50 0 ABAARN CCOC(=O)c1cnc(N)nc1N 12344004 167373405 /nfs/dbraw/zinc/37/34/05/167373405.db2.gz MANFWSKJPOXKJZ-UHFFFAOYSA-N 0 0 182.183 -0.182 50 0 in-vitro ABAARN CCOC(=O)c1cncn1N 44560060 167373560 /nfs/dbraw/zinc/37/35/60/167373560.db2.gz LERIOFHGELUHFG-UHFFFAOYSA-N 0 0 155.157 -0.226 50 0 in-vitro ABAARN CCOC(=O)c1cn[nH]c1C(N)=O 34260497 167373644 /nfs/dbraw/zinc/37/36/44/167373644.db2.gz XSQVOEBNOQUEEM-UHFFFAOYSA-N 0 0 183.167 -0.315 50 0 ABAARN CCOC(=O)c1cnn(C)c1C(N)=O 75847559 167373710 /nfs/dbraw/zinc/37/37/10/167373710.db2.gz XPBLRFVLSZIMHA-UHFFFAOYSA-N 0 0 197.194 -0.304 50 0 ABAARN CCOC(=O)c1cnc[nH]c1=O 17003049 167374220 /nfs/dbraw/zinc/37/42/20/167374220.db2.gz PLMIZYMXBHSARX-UHFFFAOYSA-N 0 0 168.152 -0.053 50 0 in-vitro ABAARN CCOC(=O)c1cnn(CCO)c1N 389350 167374814 /nfs/dbraw/zinc/37/48/14/167374814.db2.gz PTHDVPPLPCACPF-UHFFFAOYSA-N 0 0 199.210 -0.366 50 0 in-vitro ABAARN CCOC(=O)c1cn[nH]n1 33943379 167375094 /nfs/dbraw/zinc/37/50/94/167375094.db2.gz BMGCDMZWMQQHMI-UHFFFAOYSA-N 0 0 141.130 -0.019 50 0 ABAARN CCOC(=O)c1cnc(=O)[nH]c1 39151683 167375516 /nfs/dbraw/zinc/37/55/16/167375516.db2.gz CFWYVWBOCSWZIK-UHFFFAOYSA-N 0 0 168.152 -0.053 50 0 in-vitro ABAARN CCOC(=O)c1cnnn1C 82951631 167375621 /nfs/dbraw/zinc/37/56/21/167375621.db2.gz XVLAXQMABKBMLF-UHFFFAOYSA-N 0 0 155.157 -0.008 50 0 in-vitro ABAARN CCOC(=O)c1nc(N)n[nH]1 18168376 167375632 /nfs/dbraw/zinc/37/56/32/167375632.db2.gz MLVNUTAJXZZPCJ-UHFFFAOYSA-N 0 0 156.145 -0.436 50 0 in-vitro ABAARN CCOC(=O)c1nnc(C[NH3+])[n-]1 34415420 167376285 /nfs/dbraw/zinc/37/62/85/167376285.db2.gz ZUGWQLAGBVBTIH-UHFFFAOYSA-N 0 0 170.172 -0.560 50 0 in-vitro ABAARN CCOC(=O)c1cnc(N)[nH]c1=O 8078165 167376436 /nfs/dbraw/zinc/37/64/36/167376436.db2.gz HRRHGLKNOJHIGY-UHFFFAOYSA-N 0 0 183.167 -0.471 50 0 in-vivo ABAARN CCOC(=O)c1nnc(CN)o1 34519028 167376883 /nfs/dbraw/zinc/37/68/83/167376883.db2.gz HBZZNVISYFXCIS-UHFFFAOYSA-N 0 0 171.156 -0.295 50 0 ABAARN CCOC(=O)c1nc[nH]n1 5575597 167377211 /nfs/dbraw/zinc/37/72/11/167377211.db2.gz DHZYWCBUDKTLGD-UHFFFAOYSA-N 0 0 141.130 -0.019 50 0 in-vitro ABAARN CCOC(=O)c1noc(N)n1 95762061 167377301 /nfs/dbraw/zinc/37/73/01/167377301.db2.gz ZRDSRXFGWKCXDJ-UHFFFAOYSA-N 0 0 157.129 -0.172 50 0 in-vitro ABAARN CCOC(=O)c1ncnn1C 71009403 167377325 /nfs/dbraw/zinc/37/73/25/167377325.db2.gz DQWLBVQIISNQID-UHFFFAOYSA-N 0 0 155.157 -0.008 50 0 in-vitro ABAARN CCOC(=O)c1nnc2n1CCNC2 30677645 167377382 /nfs/dbraw/zinc/37/73/82/167377382.db2.gz LTINTLJABVYOMC-UHFFFAOYSA-N 0 0 196.210 -0.442 50 0 in-vitro ABAARN CCOC(=O)n1cc[nH]c(=O)c1=O 44831722 167377712 /nfs/dbraw/zinc/37/77/12/167377712.db2.gz YEPHIAYLNRYNJL-UHFFFAOYSA-N 0 0 184.151 -0.459 50 0 ABAARN CCOC(=O)c1nnn(C)n1 34163206 167377815 /nfs/dbraw/zinc/37/78/15/167377815.db2.gz XMYUKSXHYURGOL-UHFFFAOYSA-N 0 0 156.145 -0.613 50 0 ABAARN CCOC(=O)c1nonc1N 1052721 167378568 /nfs/dbraw/zinc/37/85/68/167378568.db2.gz JBXJNHVAOUVZML-UHFFFAOYSA-N 0 0 157.129 -0.172 50 0 in-vitro ABAARN CCOC(=O)c1nnc(N)o1 2576102 167378671 /nfs/dbraw/zinc/37/86/71/167378671.db2.gz JZSBFOOEPYPCPW-UHFFFAOYSA-N 0 0 157.129 -0.172 50 0 in-vitro ABAARN CCOC(=S)C(N)=O 33359018 167378732 /nfs/dbraw/zinc/37/87/32/167378732.db2.gz ZEJPMRKECMRICL-UHFFFAOYSA-N 0 0 133.172 -0.164 50 0 ABAARN CCOC(=O)c1noc(CN)n1 64034208 167378739 /nfs/dbraw/zinc/37/87/39/167378739.db2.gz WBHMZGCSFLEREW-UHFFFAOYSA-N 0 0 171.156 -0.295 50 0 ABAARN CCOC(=O)c1nnnn1C 34163204 167378911 /nfs/dbraw/zinc/37/89/11/167378911.db2.gz JMPPMYKMIXZZRM-UHFFFAOYSA-N 0 0 156.145 -0.613 50 0 ABAARN CCOC1(C(=O)[O-])C[NH2+]C1 169805926 167379470 /nfs/dbraw/zinc/37/94/70/167379470.db2.gz RLENEUIXGITAMT-UHFFFAOYSA-N 0 0 145.158 -0.551 50 0 ABAARN CCOC(OCC)[C@H](O)CO 406018 167379581 /nfs/dbraw/zinc/37/95/81/167379581.db2.gz BPNZBKXZVJVEJD-ZCFIWIBFSA-N 0 0 164.201 -0.261 50 0 in-vitro ABAARN CCOC(OCC)C(N)=O 388476 167379760 /nfs/dbraw/zinc/37/97/60/167379760.db2.gz DSKGWFQMJHBHRT-UHFFFAOYSA-N 0 0 147.174 -0.129 50 0 ABAARN CCOC(CNN)OCC 19167036 167381175 /nfs/dbraw/zinc/38/11/75/167381175.db2.gz VPXVFRMBWSDPLV-UHFFFAOYSA-N 0 0 148.206 -0.151 50 0 ABAARN CCOC(OCC)[C@H]([NH3+])C(=O)[O-] 1747081 167381252 /nfs/dbraw/zinc/38/12/52/167381252.db2.gz SMOZTBWWVOUSOG-RXMQYKEDSA-N 0 0 177.200 -0.203 50 0 ABAARN CCOC(OCC)[C@@H](O)CO 406019 167381302 /nfs/dbraw/zinc/38/13/02/167381302.db2.gz BPNZBKXZVJVEJD-LURJTMIESA-N 0 0 164.201 -0.261 50 0 in-vitro ABAARN CCOC(OCC)[C@@H]([NH3+])C(=O)[O-] 2042206 167381337 /nfs/dbraw/zinc/38/13/37/167381337.db2.gz SMOZTBWWVOUSOG-YFKPBYRVSA-N 0 0 177.200 -0.203 50 0 ABAARN CCOC1CC2(C1)NC(=O)NC2=O 96300496 167382379 /nfs/dbraw/zinc/38/23/79/167382379.db2.gz UUTFCUXNPQRESM-UHFFFAOYSA-N 0 0 184.195 -0.237 50 0 in-vitro ABAARN CCOCC(=O)N[C@@H]1CNC(=O)C1 75158256 167382696 /nfs/dbraw/zinc/38/26/96/167382696.db2.gz MNEBORNDTOTAIT-LURJTMIESA-N 0 0 186.211 -0.972 50 0 ABAARN CCOCC(=O)N[C@H]1CNC(=O)C1 75158255 167383876 /nfs/dbraw/zinc/38/38/76/167383876.db2.gz MNEBORNDTOTAIT-ZCFIWIBFSA-N 0 0 186.211 -0.972 50 0 ABAARN CCOCCCNC(=S)NN 4218611 167385728 /nfs/dbraw/zinc/38/57/28/167385728.db2.gz WKXHBRYLGSJMJY-UHFFFAOYSA-N 0 0 177.273 -0.249 50 0 ABAARN CCOCCNC(N)=O 36230065 167388479 /nfs/dbraw/zinc/38/84/79/167388479.db2.gz YCYFTJRVSBLIFK-UHFFFAOYSA-N 0 0 132.163 -0.309 50 0 in-vitro ABAARN CCOCCN1CC(O)C1 70839471 167390435 /nfs/dbraw/zinc/39/04/35/167390435.db2.gz BSRJVRHLBJULBL-UHFFFAOYSA-N 0 0 145.202 -0.301 50 0 in-vitro ABAARN CCOCCNN 19171869 167390614 /nfs/dbraw/zinc/39/06/14/167390614.db2.gz WIXMPDLXXXOPCB-UHFFFAOYSA-N 0 0 104.153 -0.514 50 0 in-vitro ABAARN CCOCCON 34124269 167390908 /nfs/dbraw/zinc/39/09/08/167390908.db2.gz BATOBWCJYQFPTK-UHFFFAOYSA-N 0 0 105.137 -0.087 50 0 in-vitro ABAARN CCOCC[C@H]([NH3+])C(=O)[O-] 5859093 167394167 /nfs/dbraw/zinc/39/41/67/167394167.db2.gz YCSFMOVBARTLBW-YFKPBYRVSA-N 0 0 147.174 -0.175 50 0 ABAARN CCOCCS(N)(=O)=O 35359120 167394236 /nfs/dbraw/zinc/39/42/36/167394236.db2.gz NSZHKOWJKWSPSO-UHFFFAOYSA-N 0 0 153.203 -0.689 50 0 ABAARN CCOCC[C@@H]([NH3+])C(=O)[O-] 13352843 167395074 /nfs/dbraw/zinc/39/50/74/167395074.db2.gz YCSFMOVBARTLBW-RXMQYKEDSA-N 0 0 147.174 -0.175 50 0 ABAARN CCOCCn1c(N)cc(=O)[nH]c1=O 36229847 167395844 /nfs/dbraw/zinc/39/58/44/167395844.db2.gz GOXCASKSPSOQIJ-UHFFFAOYSA-N 0 0 199.210 -0.845 50 0 in-vitro ABAARN CCOC[C@H](N)C(=O)OCC 20217002 167396424 /nfs/dbraw/zinc/39/64/24/167396424.db2.gz GTRWSXKMZCUUBI-LURJTMIESA-N 0 0 161.201 -0.087 50 0 ABAARN CCOC[C@H](NC)C(=O)OC 45507624 167396580 /nfs/dbraw/zinc/39/65/80/167396580.db2.gz OCAJGQKUZCEOIS-LURJTMIESA-N 0 0 161.201 -0.216 50 0 biogenic ABAARN CCOC[C@@H](N)C(=O)OCC 20217001 167396907 /nfs/dbraw/zinc/39/69/07/167396907.db2.gz GTRWSXKMZCUUBI-ZCFIWIBFSA-N 0 0 161.201 -0.087 50 0 ABAARN CCOC[C@@H](O)CO 2033568 167396922 /nfs/dbraw/zinc/39/69/22/167396922.db2.gz LOSWWGJGSSQDKH-YFKPBYRVSA-N 0 0 120.148 -0.624 50 0 ABAARN CCOC[C@@H](NC)C(=O)OC 45507627 167397816 /nfs/dbraw/zinc/39/78/16/167397816.db2.gz OCAJGQKUZCEOIS-ZCFIWIBFSA-N 0 0 161.201 -0.216 50 0 biogenic ABAARN CCOC[C@H](O)CO 1757830 167397840 /nfs/dbraw/zinc/39/78/40/167397840.db2.gz LOSWWGJGSSQDKH-RXMQYKEDSA-N 0 0 120.148 -0.624 50 0 ABAARN CCOC[C@@H]([NH3+])C(=O)[O-] 13545970 167397966 /nfs/dbraw/zinc/39/79/66/167397966.db2.gz AFGCRUGTZPDWSF-SCSAIBSYSA-N 0 0 133.147 -0.565 50 0 in-vitro ABAARN CCOCc1nnc2n1CCNC2 53709772 167398524 /nfs/dbraw/zinc/39/85/24/167398524.db2.gz FLTWUMWEKOSKLJ-UHFFFAOYSA-N 0 0 182.227 -0.082 50 0 ABAARN CCO[C@@H](C)C(N)=O 14507036 167401851 /nfs/dbraw/zinc/40/18/51/167401851.db2.gz KSIFOIXRKPNHLO-BYPYZUCNSA-N 0 0 117.148 -0.103 50 0 ABAARN CCOc1nc(N)nc(NC)n1 66140 167429142 /nfs/dbraw/zinc/42/91/42/167429142.db2.gz HEMSJLNVJJUYEU-UHFFFAOYSA-N 0 0 169.188 -0.106 50 0 in-vitro ABAARN CCS(=O)(=O)N1CCOCC1 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CN1CC[C@@H](O)C1=O 38482034 167925442 /nfs/dbraw/zinc/92/54/42/167925442.db2.gz ZHQJIJUMPYNVAZ-SCSAIBSYSA-N 0 0 115.132 -0.791 50 0 in-vitro ABAARN CN1CC[C@@H](CO)CC1=O 72193735 167926799 /nfs/dbraw/zinc/92/67/99/167926799.db2.gz QCFBLWLBSQDHDE-ZCFIWIBFSA-N 0 0 143.186 -0.153 50 0 in-vitro ABAARN CN1CC[C@H](O)C1=O 38482033 167931410 /nfs/dbraw/zinc/93/14/10/167931410.db2.gz ZHQJIJUMPYNVAZ-BYPYZUCNSA-N 0 0 115.132 -0.791 50 0 in-vitro ABAARN CN1CN(C)CN(C)C1 19321200 167937999 /nfs/dbraw/zinc/93/79/99/167937999.db2.gz DPMZXMBOYHBELT-UHFFFAOYSA-N 0 0 129.207 -0.332 50 0 ABAARN CN1CCn2nc(N)cc2C1=O 91692439 167938655 /nfs/dbraw/zinc/93/86/55/167938655.db2.gz RPHQOQYZJLMPDS-UHFFFAOYSA-N 0 0 166.184 -0.449 50 0 in-vitro ABAARN CN1C[C@@H](CO)CCC1=O 211780925 167940748 /nfs/dbraw/zinc/94/07/48/167940748.db2.gz RBAIZUMEBMLVSK-LURJTMIESA-N 0 0 143.186 -0.153 50 0 ABAARN CN1COCN(C)C1=O 34156511 167940769 /nfs/dbraw/zinc/94/07/69/167940769.db2.gz YMJRQFJZXNOLQX-UHFFFAOYSA-N 0 0 130.147 -0.085 50 0 ABAARN CN1C[C@@H](CO)OC1=O 34301316 167941180 /nfs/dbraw/zinc/94/11/80/167941180.db2.gz NOGODPXRSZBASZ-BYPYZUCNSA-N 0 0 131.131 -0.571 50 0 in-vitro ABAARN CN1CNCN(C)C1=O 34263474 167941230 /nfs/dbraw/zinc/94/12/30/167941230.db2.gz KVHYECHFPMHRKQ-UHFFFAOYSA-N 0 0 129.163 -0.512 50 0 ABAARN CN1C[C@@H](O)CCC1=O 95346848 167941304 /nfs/dbraw/zinc/94/13/04/167941304.db2.gz UCSPSEUVPQTOQD-YFKPBYRVSA-N 0 0 129.159 -0.401 50 0 in-vitro ABAARN CN1C[C@H](O)CC1=O 69971655 167942209 /nfs/dbraw/zinc/94/22/09/167942209.db2.gz YRVPVSMWSPGZSV-SCSAIBSYSA-N 0 0 115.132 -0.791 50 0 in-vitro ABAARN CNC(=O)C(=O)NCC(F)(F)F 38717096 167949880 /nfs/dbraw/zinc/94/98/80/167949880.db2.gz YBTYITDVUQPENZ-UHFFFAOYSA-N 0 0 184.117 -0.589 50 0 ABAARN CNC(=O)CN(C)C(C)=O 70186880 167952582 /nfs/dbraw/zinc/95/25/82/167952582.db2.gz UXNHSCSOCKZTDI-UHFFFAOYSA-N 0 0 144.174 -0.789 50 0 in-vitro ABAARN CNC(=O)C[C@@H]1SCCNC1=O 95117689 167957323 /nfs/dbraw/zinc/95/73/23/167957323.db2.gz KCSUOOPBDLROMU-YFKPBYRVSA-N 0 0 188.252 -0.646 50 0 ABAARN CNC(=O)COC 34402230 167957675 /nfs/dbraw/zinc/95/76/75/167957675.db2.gz DYJPVSYLWLJPEE-UHFFFAOYSA-N 0 0 103.121 -0.621 50 0 ABAARN CNC(=O)COC(=O)c1cccn1C 3281976 167958329 /nfs/dbraw/zinc/95/83/29/167958329.db2.gz MWHGGKKAXPLZPX-UHFFFAOYSA-N 0 0 196.206 -0.072 50 0 ABAARN CNC(=O)NCCc1cc[nH]n1 213417740 167963707 /nfs/dbraw/zinc/96/37/07/167963707.db2.gz GHAVKPWNQGOHDF-UHFFFAOYSA-N 0 0 168.200 -0.119 50 0 ABAARN CNC(=O)NC(C)=O 1683662 167963709 /nfs/dbraw/zinc/96/37/09/167963709.db2.gz XRVHSOXXNQTWAW-UHFFFAOYSA-N 0 0 116.120 -0.538 50 0 ABAARN CNC(=O)OCCO 1726571 167965517 /nfs/dbraw/zinc/96/55/17/167965517.db2.gz SCSYMLCLRSCCAE-UHFFFAOYSA-N 0 0 119.120 -0.665 50 0 in-vitro ABAARN CNC(=O)[C@@H]1CC(=O)N(C)C1 6129988 167969451 /nfs/dbraw/zinc/96/94/51/167969451.db2.gz PXKKGBRPPYLXBO-RXMQYKEDSA-N 0 0 156.185 -0.789 50 0 in-vitro ABAARN CNC(=O)[C@H]1CC(=O)N(C)C1 6129990 167972575 /nfs/dbraw/zinc/97/25/75/167972575.db2.gz PXKKGBRPPYLXBO-YFKPBYRVSA-N 0 0 156.185 -0.789 50 0 in-vitro ABAARN CNC(=O)[C@H](NC(C)=O)C(C)C 13021076 167972750 /nfs/dbraw/zinc/97/27/50/167972750.db2.gz CERMWOUCIZTOBO-SSDOTTSWSA-N 0 0 172.228 -0.107 50 0 ABAARN CNC(=O)c1cc(N)n[nH]1 42383953 167973921 /nfs/dbraw/zinc/97/39/21/167973921.db2.gz SKFJIVQTQUITHJ-UHFFFAOYSA-N 0 0 140.146 -0.649 50 0 in-vitro ABAARN CNC(=O)c1c(NC)ncn1C 5115485 167974598 /nfs/dbraw/zinc/97/45/98/167974598.db2.gz FNYXJOYPHLKLRW-UHFFFAOYSA-N 0 0 168.200 -0.179 50 0 in-vitro ABAARN CNC(=O)c1cnn(C)c1N 29865977 167976966 /nfs/dbraw/zinc/97/69/66/167976966.db2.gz LOYKLDXYNWYWDS-UHFFFAOYSA-N 0 0 154.173 -0.638 50 0 in-vitro ABAARN CNC(=O)c1ncn(C)c1C(=O)NC 5115463 167977437 /nfs/dbraw/zinc/97/74/37/167977437.db2.gz ARKTUMQGZIFBAJ-UHFFFAOYSA-N 0 0 196.210 -0.861 50 0 ABAARN CNC(=O)c1c[nH]nc1NN 1413602 167977618 /nfs/dbraw/zinc/97/76/18/167977618.db2.gz BXAIIEOWJYODFT-UHFFFAOYSA-N 0 0 155.161 -0.945 50 0 ABAARN CNC(=O)c1cn(C)nn1 39063924 167978315 /nfs/dbraw/zinc/97/83/15/167978315.db2.gz DHRLRBWAIIHHBA-UHFFFAOYSA-N 0 0 140.146 -0.825 50 0 ABAARN CNC(N)=O 5209166 167981432 /nfs/dbraw/zinc/98/14/32/167981432.db2.gz XGEGHDBEHXKFPX-UHFFFAOYSA-N 0 0 74.083 -0.716 50 0 in-vitro ABAARN C[NH2+]CC(=O)[O-] 4658561 167986639 /nfs/dbraw/zinc/98/66/39/167986639.db2.gz FSYKKLYZXJSNPZ-UHFFFAOYSA-N 0 0 89.094 -0.710 50 0 endogenous,investigational ABAARN C[NH2+]CCOCCC(=O)[O-] 74525684 167997328 /nfs/dbraw/zinc/99/73/28/167997328.db2.gz KCIBCMLJZUPOAJ-UHFFFAOYSA-N 0 0 147.174 -0.303 50 0 in-vitro ABAARN C[NH2+]C[C@@H](C)C(=O)[O-] 28769715 168002852 /nfs/dbraw/zinc/00/28/52/168002852.db2.gz JFOYDXJQOLMUES-SCSAIBSYSA-N 0 0 117.148 -0.074 50 0 in-vitro ABAARN C[NH2+]C[C@@H](O)CC(=O)[O-] 84426047 168004736 /nfs/dbraw/zinc/00/47/36/168004736.db2.gz CEVWBQXHZSGQOT-BYPYZUCNSA-N 0 0 133.147 -0.959 50 0 ABAARN C[NH2+]C[C@H](C)C(=O)[O-] 28769717 168009958 /nfs/dbraw/zinc/00/99/58/168009958.db2.gz JFOYDXJQOLMUES-BYPYZUCNSA-N 0 0 117.148 -0.074 50 0 in-vitro ABAARN C[NH2+]C[C@H](O)CC(=O)[O-] 84426046 168011377 /nfs/dbraw/zinc/01/13/77/168011377.db2.gz CEVWBQXHZSGQOT-SCSAIBSYSA-N 0 0 133.147 -0.959 50 0 ABAARN CNCc1nc(CCOC)no1 19089542 168022188 /nfs/dbraw/zinc/02/21/88/168022188.db2.gz LWMRSQPVEFVWPC-UHFFFAOYSA-N 0 0 171.200 -0.022 50 0 in-vitro ABAARN CNCc1ncn(C)n1 82836049 168022659 /nfs/dbraw/zinc/02/26/59/168022659.db2.gz GBYIOCATFZTNMG-UHFFFAOYSA-N 0 0 126.163 -0.466 50 0 ABAARN CNCc1ncon1 26461233 168022929 /nfs/dbraw/zinc/02/29/29/168022929.db2.gz XJUQLFVCCWNFJJ-UHFFFAOYSA-N 0 0 113.120 -0.211 50 0 in-vitro ABAARN C[NH2+]Cc1n[nH]c(=O)[n-]1 19737042 168023502 /nfs/dbraw/zinc/02/35/02/168023502.db2.gz CGGFZXBCOXWUMI-UHFFFAOYSA-N 0 0 128.135 -0.770 50 0 in-vitro ABAARN C[NH2+]Cc1n[n-]c(=O)o1 40836282 168024511 /nfs/dbraw/zinc/02/45/11/168024511.db2.gz HGRZKTKVNLXXCQ-UHFFFAOYSA-N 0 0 129.119 -0.505 50 0 in-vitro ABAARN CNN(C)C 19167886 168024708 /nfs/dbraw/zinc/02/47/08/168024708.db2.gz NIIPNAJXERMYOG-UHFFFAOYSA-N 0 0 74.127 -0.318 50 0 ABAARN CNN1C(C(=O)OC)=NOC1(C)C 238853331 168024929 /nfs/dbraw/zinc/02/49/29/168024929.db2.gz JCQPDBRFZJUHKM-UHFFFAOYSA-N 0 0 187.199 -0.324 50 0 in-vitro ABAARN CNS(=O)(=O)CCOC 42808888 168025055 /nfs/dbraw/zinc/02/50/55/168025055.db2.gz OPHYBMPXQBRPKW-UHFFFAOYSA-N 0 0 153.203 -0.818 50 0 ABAARN CNS(=O)(=O)C(C)C 37657488 168025273 /nfs/dbraw/zinc/02/52/73/168025273.db2.gz SLZVNMYAQGDTPL-UHFFFAOYSA-N 0 0 137.204 -0.056 50 0 in-vitro ABAARN CNOC 32098754 168026130 /nfs/dbraw/zinc/02/61/30/168026130.db2.gz KRKPYFLIYNGWTE-UHFFFAOYSA-N 0 0 61.084 -0.233 50 0 ABAARN CNS(=O)(=O)C(F)F 20082724 168026478 /nfs/dbraw/zinc/02/64/78/168026478.db2.gz RGTUKHBIFAVALX-UHFFFAOYSA-N 0 0 145.130 -0.242 50 0 ABAARN CNNC 38147320 168026567 /nfs/dbraw/zinc/02/65/67/168026567.db2.gz DIIIISSCIXVANO-UHFFFAOYSA-N 0 0 60.100 -0.660 50 0 in-vitro ABAARN CNS(=O)(=O)c1nnc(N)s1 41206637 168027533 /nfs/dbraw/zinc/02/75/33/168027533.db2.gz NSDUELZAWLIVGA-UHFFFAOYSA-N 0 0 194.241 -0.972 50 0 ABAARN CNS(=O)(=O)c1cn[nH]c1 37744520 168027643 /nfs/dbraw/zinc/02/76/43/168027643.db2.gz JVWBPNRQROCNMH-UHFFFAOYSA-N 0 0 161.186 -0.682 50 0 ABAARN CNS(=O)(=O)c1ccc(N)nc1 19881200 168028155 /nfs/dbraw/zinc/02/81/55/168028155.db2.gz WHHNEWLNYCKFQR-UHFFFAOYSA-N 0 0 187.224 -0.428 50 0 in-vitro ABAARN CNS(=O)(=O)c1cccnc1 19506359 168028213 /nfs/dbraw/zinc/02/82/13/168028213.db2.gz VWJKIEGKFXYPIQ-UHFFFAOYSA-N 0 0 172.209 -0.010 50 0 ABAARN CNS(=O)(=O)c1cnn(C)c1 37465050 168028335 /nfs/dbraw/zinc/02/83/35/168028335.db2.gz VMJOYMVEUJFZTF-UHFFFAOYSA-N 0 0 175.213 -0.672 50 0 ABAARN C[NH2+][C@@H](C(=O)[O-])C(C)(C)O 71774074 168028383 /nfs/dbraw/zinc/02/83/83/168028383.db2.gz OMDFZKXSWRGNGX-BYPYZUCNSA-N 0 0 147.174 -0.570 50 0 in-vitro ABAARN CNS(C)(=O)=O 4984177 168028518 /nfs/dbraw/zinc/02/85/18/168028518.db2.gz UHNHTTIUNATJKL-UHFFFAOYSA-N 0 0 109.150 -0.835 50 0 in-vitro ABAARN CNS(=O)(=O)c1ccnn1C 128078643 168028789 /nfs/dbraw/zinc/02/87/89/168028789.db2.gz BJWXKHZJBRCIMO-UHFFFAOYSA-N 0 0 175.213 -0.672 50 0 in-vitro ABAARN CNS(=O)(=O)c1c[nH]cn1 68591937 168028867 /nfs/dbraw/zinc/02/88/67/168028867.db2.gz OQUFDFYYYYSGLJ-UHFFFAOYSA-N 0 0 161.186 -0.682 50 0 ABAARN CNS(=O)(=O)NC1CC1 62061857 168028884 /nfs/dbraw/zinc/02/88/84/168028884.db2.gz LFSSLNJJMAGJPL-UHFFFAOYSA-N 0 0 150.203 -0.797 50 0 ABAARN CNS(=O)(=O)N(C)C 8205046 168029019 /nfs/dbraw/zinc/02/90/19/168029019.db2.gz BKJVBHJVNBHTTA-UHFFFAOYSA-N 0 0 138.192 -0.988 50 0 in-vitro ABAARN C[NH2+][C@@H](C)C(=O)[O-] 901468 168029640 /nfs/dbraw/zinc/02/96/40/168029640.db2.gz GDFAOVXKHJXLEI-VKHMYHEASA-N 0 0 103.121 -0.321 50 0 biogenic,in-vitro ABAARN C[NH2+][C@@H](C(=O)[O-])c1cnn(C)c1 37180367 168029824 /nfs/dbraw/zinc/02/98/24/168029824.db2.gz ONKSKYWQWGZOIN-ZCFIWIBFSA-N 0 0 169.184 -0.235 50 0 biogenic ABAARN CN[C@@H](C)C(=O)OC 59167816 168031486 /nfs/dbraw/zinc/03/14/86/168031486.db2.gz PQIUHUKRJAOTLS-BYPYZUCNSA-N 0 0 117.148 -0.233 50 0 in-vitro ABAARN C[NH2+][C@@H](COC)C(=O)[O-] 14696241 168036101 /nfs/dbraw/zinc/03/61/01/168036101.db2.gz AKTYKKADZQIESO-BYPYZUCNSA-N 0 0 133.147 -0.695 50 0 ABAARN CN[C@@H](COC)C(=O)OC 34194791 168036206 /nfs/dbraw/zinc/03/62/06/168036206.db2.gz GMLJQHNLDHDNPX-YFKPBYRVSA-N 0 0 147.174 -0.606 50 0 biogenic ABAARN C[NH2+][C@@H](CSNC(C)=O)C(=O)[O-] 64219144 168036752 /nfs/dbraw/zinc/03/67/52/168036752.db2.gz KIVOINVRZXAXBX-YFKPBYRVSA-N 0 0 192.240 -0.557 50 0 ABAARN C[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-] 901700 168038591 /nfs/dbraw/zinc/03/85/91/168038591.db2.gz CYZKJBZEIFWZSR-LURJTMIESA-N 0 0 169.184 -0.375 50 0 in-vitro ABAARN CN[C@@H](Cc1c[nH]cn1)C(=O)OC 2567638 168039996 /nfs/dbraw/zinc/03/99/96/168039996.db2.gz BHLAPZWOGGWVRR-ZETCQYMHSA-N 0 0 183.211 -0.287 50 0 ABAARN C[NH2+][C@@]1(C(=O)[O-])CCOC1 70992808 168045223 /nfs/dbraw/zinc/04/52/23/168045223.db2.gz MJWDEAFUSRYCFO-LURJTMIESA-N 0 0 145.158 -0.551 50 0 in-vitro ABAARN C[NH2+][C@@](C)(COC)C(=O)[O-] 45506701 168045373 /nfs/dbraw/zinc/04/53/73/168045373.db2.gz HSVICUJFOGROHN-LURJTMIESA-N 0 0 147.174 -0.305 50 0 ABAARN C[NH2+][C@H](C(=O)[O-])c1cnn(C)c1 37180365 168046516 /nfs/dbraw/zinc/04/65/16/168046516.db2.gz ONKSKYWQWGZOIN-LURJTMIESA-N 0 0 169.184 -0.235 50 0 biogenic ABAARN C[NH2+][C@H](C(=O)[O-])C(C)(C)O 71774073 168046751 /nfs/dbraw/zinc/04/67/51/168046751.db2.gz OMDFZKXSWRGNGX-SCSAIBSYSA-N 0 0 147.174 -0.570 50 0 in-vitro ABAARN C[NH2+][C@H](C(=O)[O-])[C@@H](C)O 2389623 168046887 /nfs/dbraw/zinc/04/68/87/168046887.db2.gz CCAIIPMIAFGKSI-DMTCNVIQSA-N 0 0 133.147 -0.960 50 0 in-vitro ABAARN CN[C@H](C)C(=O)OC 59167817 168048422 /nfs/dbraw/zinc/04/84/22/168048422.db2.gz PQIUHUKRJAOTLS-SCSAIBSYSA-N 0 0 117.148 -0.233 50 0 in-vitro ABAARN C[NH2+][C@H](C)C(=O)[O-] 3874422 168049457 /nfs/dbraw/zinc/04/94/57/168049457.db2.gz GDFAOVXKHJXLEI-GSVOUGTGSA-N 0 0 103.121 -0.321 50 0 biogenic,in-vitro ABAARN C[NH2+][C@H](Cc1c[nH]cn1)C(=O)[O-] 15721660 168053890 /nfs/dbraw/zinc/05/38/90/168053890.db2.gz CYZKJBZEIFWZSR-ZCFIWIBFSA-N 0 0 169.184 -0.375 50 0 in-vitro ABAARN CN[C@H](COC)C(=O)OC 34194792 168053929 /nfs/dbraw/zinc/05/39/29/168053929.db2.gz GMLJQHNLDHDNPX-RXMQYKEDSA-N 0 0 147.174 -0.606 50 0 biogenic ABAARN C[NH2+][C@H](COC)C(=O)[O-] 14696243 168054103 /nfs/dbraw/zinc/05/41/03/168054103.db2.gz AKTYKKADZQIESO-SCSAIBSYSA-N 0 0 133.147 -0.695 50 0 ABAARN C[NH2+][C@]1(C(=O)[O-])CCOC1 70992807 168061646 /nfs/dbraw/zinc/06/16/46/168061646.db2.gz MJWDEAFUSRYCFO-ZCFIWIBFSA-N 0 0 145.158 -0.551 50 0 in-vitro ABAARN C[NH2+][C@](C)(COC)C(=O)[O-] 45506698 168061828 /nfs/dbraw/zinc/06/18/28/168061828.db2.gz HSVICUJFOGROHN-ZCFIWIBFSA-N 0 0 147.174 -0.305 50 0 ABAARN CNc1cc(=O)n(C)c(=O)[nH]1 330957 168062385 /nfs/dbraw/zinc/06/23/85/168062385.db2.gz PUQLJAGFHRVOCH-UHFFFAOYSA-N 0 0 155.157 -0.885 50 0 ABAARN CNc1cc(=O)n(C)c(=O)n1C 83183 168062898 /nfs/dbraw/zinc/06/28/98/168062898.db2.gz GODMOSKRIMMTBE-UHFFFAOYSA-N 0 0 169.184 -0.874 50 0 ABAARN CNc1c(NC)c(=O)c1=O 100018662 168062994 /nfs/dbraw/zinc/06/29/94/168062994.db2.gz FOGOBMREAIKYCG-UHFFFAOYSA-N 0 0 140.142 -0.634 50 0 ABAARN CNc1c[nH]c(=O)[nH]c1=O 1574286 168063563 /nfs/dbraw/zinc/06/35/63/168063563.db2.gz DYRPKHXNULRIQL-UHFFFAOYSA-N 0 0 141.130 -0.895 50 0 ABAARN CNc1cc(=O)[nH]c(=O)[nH]1 1569825 168063769 /nfs/dbraw/zinc/06/37/69/168063769.db2.gz ISUVRRPGXQIRDM-UHFFFAOYSA-N 0 0 141.130 -0.895 50 0 in-vitro ABAARN CNc1cc[nH]c(=O)n1 5996616 168065333 /nfs/dbraw/zinc/06/53/33/168065333.db2.gz PJKKQFAEFWCNAQ-UHFFFAOYSA-N 0 0 125.131 -0.188 50 0 in-vitro ABAARN CNc1cn[nH]c(=O)c1 71790802 168068478 /nfs/dbraw/zinc/06/84/78/168068478.db2.gz JMVBKLJRNKZSJK-UHFFFAOYSA-N 0 0 125.131 -0.188 50 0 in-vitro ABAARN CNc1cnnc(=O)[nH]1 1282798 168069194 /nfs/dbraw/zinc/06/91/94/168069194.db2.gz UQZGNIPKYUFCOM-UHFFFAOYSA-N 0 0 126.119 -0.793 50 0 ABAARN CNc1nc(C(N)=O)c(N)s1 1642729 168069836 /nfs/dbraw/zinc/06/98/36/168069836.db2.gz AUUMSCGUNURINM-UHFFFAOYSA-N 0 0 172.213 -0.134 50 0 in-vitro ABAARN CNc1nc2nccnc2c(=O)[nH]1 13354475 168069922 /nfs/dbraw/zinc/06/99/22/168069922.db2.gz VTXDEEZAJOFOKY-UHFFFAOYSA-N 0 0 177.167 -0.245 50 0 ABAARN CNc1nc(C)nc(N)n1 2016226 168070537 /nfs/dbraw/zinc/07/05/37/168070537.db2.gz YPACHCKIUZUMRA-UHFFFAOYSA-N 0 0 139.162 -0.196 50 0 in-vitro ABAARN CNc1n[nH]c(N)n1 19802099 168070593 /nfs/dbraw/zinc/07/05/93/168070593.db2.gz IDPVERHXDUGTRN-UHFFFAOYSA-N 0 0 113.124 -0.571 50 0 in-vitro ABAARN CNc1[nH]c(=O)nnc1C 1281158 168071259 /nfs/dbraw/zinc/07/12/59/168071259.db2.gz NSKVWXWULSMCMV-UHFFFAOYSA-N 0 0 140.146 -0.485 50 0 ABAARN CNc1n[nH]c(N)c1S(C)(=O)=O 72314776 168071298 /nfs/dbraw/zinc/07/12/98/168071298.db2.gz KGLIXRKUVQMCIF-UHFFFAOYSA-N 0 0 190.228 -0.563 50 0 in-vitro ABAARN CNc1[nH]c(=O)n(C)c(=O)c1N=O 4059749 168071617 /nfs/dbraw/zinc/07/16/17/168071617.db2.gz BDGPUPPAEXFPRL-UHFFFAOYSA-N 0 0 184.155 -0.075 50 0 ABAARN CNc1nc2ncnc(N)c2[nH]1 519532 168071808 /nfs/dbraw/zinc/07/18/08/168071808.db2.gz QJRNXKWLLGNRGA-UHFFFAOYSA-N 0 0 164.172 -0.023 50 0 biogenic ABAARN CNc1nccc(=O)[nH]1 34369843 168072169 /nfs/dbraw/zinc/07/21/69/168072169.db2.gz 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168092076 /nfs/dbraw/zinc/09/20/76/168092076.db2.gz JJDDVLSOJBVTPZ-UHFFFAOYSA-N 0 0 174.200 -0.133 50 0 ABAARN COC(=O)CN1C(=O)CCC1=O 8092046 168092397 /nfs/dbraw/zinc/09/23/97/168092397.db2.gz LVOGNTQDHSWJQX-UHFFFAOYSA-N 0 0 171.152 -0.692 50 0 ABAARN COC(=O)CN1CCCC1=O 4528629 168092400 /nfs/dbraw/zinc/09/24/00/168092400.db2.gz HPDZYDTXCOFUOY-UHFFFAOYSA-N 0 0 157.169 -0.218 50 0 in-vitro ABAARN COC(=O)CNC(=O)N1CCCC1 79124187 168092413 /nfs/dbraw/zinc/09/24/13/168092413.db2.gz RYIPCQOSKZEBFC-UHFFFAOYSA-N 0 0 186.211 -0.035 50 0 ABAARN COC(=O)CNC(C)=O 399511 168092416 /nfs/dbraw/zinc/09/24/16/168092416.db2.gz RFNODQARGNZURK-UHFFFAOYSA-N 0 0 131.131 -0.705 50 0 in-vitro ABAARN COC(=O)CNC(=O)[C@@H]1CCCO1 10039843 168092449 /nfs/dbraw/zinc/09/24/49/168092449.db2.gz JXNSSRFWPGMRGF-LURJTMIESA-N 0 0 187.195 -0.545 50 0 ABAARN COC(=O)CS(C)(=O)=O 2169195 168092806 /nfs/dbraw/zinc/09/28/06/168092806.db2.gz RQKDASVRZONLNQ-UHFFFAOYSA-N 0 0 152.171 -0.796 50 0 in-vitro ABAARN COC(=O)COCC(=O)OC 3636722 168093144 /nfs/dbraw/zinc/09/31/44/168093144.db2.gz KUCRTUQUAYLJDC-UHFFFAOYSA-N 0 0 162.141 -0.651 50 0 ABAARN COC(=O)COc1ccc(=O)n(C)n1 201992 168093308 /nfs/dbraw/zinc/09/33/08/168093308.db2.gz CIRMOWITYAXYIL-UHFFFAOYSA-N 0 0 198.178 -0.668 50 0 ABAARN COC(=O)CSCCO 35109319 168093673 /nfs/dbraw/zinc/09/36/73/168093673.db2.gz WAQUCCRUGCZVGU-UHFFFAOYSA-N 0 0 150.199 -0.115 50 0 ABAARN COC(=O)CNCc1cnn(C)c1 96714512 168093773 /nfs/dbraw/zinc/09/37/73/168093773.db2.gz LTNNSRLBJXESFF-UHFFFAOYSA-N 0 0 183.211 -0.317 50 0 in-vitro ABAARN COC(=O)CO 1641624 168094045 /nfs/dbraw/zinc/09/40/45/168094045.db2.gz GSJFXBNYJCXDGI-UHFFFAOYSA-N 0 0 90.078 -0.848 50 0 in-vitro ABAARN COC(=O)CS(=O)(=O)C(C)C 37684805 168094090 /nfs/dbraw/zinc/09/40/90/168094090.db2.gz ZKWMTNKWNHSIHO-UHFFFAOYSA-N 0 0 180.225 -0.017 50 0 in-vitro ABAARN COC(=O)C[C@@H](O)C(=O)OC 1648993 168094260 /nfs/dbraw/zinc/09/42/60/168094260.db2.gz YSEKNCXYRGKTBJ-SCSAIBSYSA-N 0 0 162.141 -0.917 50 0 biogenic,in-vitro ABAARN COC(=O)Cc1c(C)[nH][nH]c1=O 100127802 168094338 /nfs/dbraw/zinc/09/43/38/168094338.db2.gz VGQYIXYOOHAYDW-YFKPBYRVSA-N 0 0 170.168 -0.329 50 0 ABAARN COC(=O)C[C@@H](N)C(=O)OC 19943557 168094474 /nfs/dbraw/zinc/09/44/74/168094474.db2.gz BYHXBBOSJKPUJL-SCSAIBSYSA-N 0 0 161.157 -0.950 50 0 in-vitro ABAARN COC(=O)C[C@@H](C(C)=O)C(=O)OC 2166856 168094573 /nfs/dbraw/zinc/09/45/73/168094573.db2.gz XREKLQOUFWBSFH-LURJTMIESA-N 0 0 188.179 -0.072 50 0 in-vitro ABAARN COC(=O)CSc1nc(N)n[nH]1 5577500 168094741 /nfs/dbraw/zinc/09/47/41/168094741.db2.gz HEYJPGQZYQRXFW-UHFFFAOYSA-N 0 0 188.212 -0.348 50 0 ABAARN COC(=O)C[C@@H](C)O 164685 168095014 /nfs/dbraw/zinc/09/50/14/168095014.db2.gz LDLDJEAVRNAEBW-SCSAIBSYSA-N 0 0 118.132 -0.070 50 0 endogenous,in-man ABAARN COC(=O)C[C@@]1(C)NCCNC1=O 35810331 168095046 /nfs/dbraw/zinc/09/50/46/168095046.db2.gz VPMAVZLWTGPNJV-MRVPVSSYSA-N 0 0 186.211 -0.972 50 0 in-vitro ABAARN COC(=O)C[C@H](C(C)=O)C(=O)OC 2166854 168095051 /nfs/dbraw/zinc/09/50/51/168095051.db2.gz XREKLQOUFWBSFH-ZCFIWIBFSA-N 0 0 188.179 -0.072 50 0 in-vitro ABAARN COC(=O)C[C@@H]1SCCNC1=O 167507 168095101 /nfs/dbraw/zinc/09/51/01/168095101.db2.gz FTXCLGWIFXDHKC-YFKPBYRVSA-N 0 0 189.236 -0.219 50 0 in-vitro ABAARN COC(=O)C[C@@H](C)S(N)(=O)=O 238325468 168095283 /nfs/dbraw/zinc/09/52/83/168095283.db2.gz LVUXJZVXZPOJSV-SCSAIBSYSA-N 0 0 181.213 -0.774 50 0 ABAARN COC(=O)C[C@@H]1SC(=O)[N-]C1=O 4124448 168095715 /nfs/dbraw/zinc/09/57/15/168095715.db2.gz QXWZBSLMPZRIDP-VKHMYHEASA-N 0 0 189.192 -0.099 50 0 ABAARN COC(=O)C[C@@H]1CCS(=O)(=O)C1 4159591 168095804 /nfs/dbraw/zinc/09/58/04/168095804.db2.gz RYJMVDYQGFCLIW-LURJTMIESA-N 0 0 192.236 -0.016 50 0 in-vitro ABAARN COC(=O)C[C@H](O)C(=O)OC 2031458 168096084 /nfs/dbraw/zinc/09/60/84/168096084.db2.gz YSEKNCXYRGKTBJ-BYPYZUCNSA-N 0 0 162.141 -0.917 50 0 in-vitro ABAARN COC(=O)C[C@H]1SCCNC1=O 167509 168096115 /nfs/dbraw/zinc/09/61/15/168096115.db2.gz FTXCLGWIFXDHKC-RXMQYKEDSA-N 0 0 189.236 -0.219 50 0 in-vitro ABAARN COC(=O)C[S@](C)=O 5997101 168096270 /nfs/dbraw/zinc/09/62/70/168096270.db2.gz DWNQOKWDJKLVEW-MRVPVSSYSA-N 0 0 136.172 -0.462 50 0 in-vitro ABAARN COC(=O)Cc1cc(=O)[nH]c(C)n1 2529785 168096313 /nfs/dbraw/zinc/09/63/13/168096313.db2.gz CBYVPWZIMOUYSW-UHFFFAOYSA-N 0 0 182.179 -0.206 50 0 ABAARN COC(=O)C[C@H](C)S(N)(=O)=O 238354738 168096318 /nfs/dbraw/zinc/09/63/18/168096318.db2.gz LVUXJZVXZPOJSV-BYPYZUCNSA-N 0 0 181.213 -0.774 50 0 ABAARN COC(=O)C[C@H]1SC(=O)[N-]C1=O 4124447 168096355 /nfs/dbraw/zinc/09/63/55/168096355.db2.gz QXWZBSLMPZRIDP-GSVOUGTGSA-N 0 0 189.192 -0.099 50 0 ABAARN COC(=O)C[C@H](N)C(=O)OC 19943560 168096617 /nfs/dbraw/zinc/09/66/17/168096617.db2.gz BYHXBBOSJKPUJL-BYPYZUCNSA-N 0 0 161.157 -0.950 50 0 in-vitro ABAARN COC(=O)Cc1c(C)nc(N)[nH]c1=O 487634 168096711 /nfs/dbraw/zinc/09/67/11/168096711.db2.gz FMZPNXDUADVAFG-UHFFFAOYSA-N 0 0 197.194 -0.624 50 0 biogenic ABAARN COC(=O)C[C@H](C)O 388770 168096779 /nfs/dbraw/zinc/09/67/79/168096779.db2.gz LDLDJEAVRNAEBW-BYPYZUCNSA-N 0 0 118.132 -0.070 50 0 endogenous,in-man ABAARN COC(=O)C[C@]1(C)NCCNC1=O 35810329 168096857 /nfs/dbraw/zinc/09/68/57/168096857.db2.gz VPMAVZLWTGPNJV-QMMMGPOBSA-N 0 0 186.211 -0.972 50 0 in-vitro ABAARN COC(=O)Cc1cc(=O)[nH]c(N)n1 401664 168096878 /nfs/dbraw/zinc/09/68/78/168096878.db2.gz BQKKDFSYRPCJOS-UHFFFAOYSA-N 0 0 183.167 -0.932 50 0 ABAARN COC(=O)Cc1c(C)[nH][nH]c1=O 100127801 168096941 /nfs/dbraw/zinc/09/69/41/168096941.db2.gz VGQYIXYOOHAYDW-RXMQYKEDSA-N 0 0 170.168 -0.329 50 0 ABAARN COC(=O)Cc1cc(=O)[nH][nH]1 5385495 168096978 /nfs/dbraw/zinc/09/69/78/168096978.db2.gz ILAOSMPTMZUXHD-UHFFFAOYSA-N 0 0 156.141 -0.169 50 0 ABAARN COC(=O)C[S@@](C)=O 5997102 168096995 /nfs/dbraw/zinc/09/69/95/168096995.db2.gz DWNQOKWDJKLVEW-QMMMGPOBSA-N 0 0 136.172 -0.462 50 0 in-vitro ABAARN COC(=O)Cc1cc(C)c(=O)[nH]n1 95743298 168097122 /nfs/dbraw/zinc/09/71/22/168097122.db2.gz MFMVSNYHWKTRNN-UHFFFAOYSA-N 0 0 182.179 -0.206 50 0 ABAARN COC(=O)Cc1cc(=O)[nH]cn1 45956679 168097197 /nfs/dbraw/zinc/09/71/97/168097197.db2.gz PRTHLWLYSNATDP-UHFFFAOYSA-N 0 0 168.152 -0.515 50 0 ABAARN COC(=O)C[C@H]1CCS(=O)(=O)C1 4159592 168097233 /nfs/dbraw/zinc/09/72/33/168097233.db2.gz RYJMVDYQGFCLIW-ZCFIWIBFSA-N 0 0 192.236 -0.016 50 0 in-vitro ABAARN COC(=O)Cc1nnc(N)s1 4299002 168097668 /nfs/dbraw/zinc/09/76/68/168097668.db2.gz MFIQCDDQYZXHLM-UHFFFAOYSA-N 0 0 173.197 -0.164 50 0 in-vitro ABAARN COC(=O)Cc1cn[nH]n1 26507098 168097776 /nfs/dbraw/zinc/09/77/76/168097776.db2.gz UEDZYAFQOOJYCC-UHFFFAOYSA-N 0 0 141.130 -0.480 50 0 ABAARN COC(=O)Cn1cc([C@H](C)O)nn1 72155060 168097799 /nfs/dbraw/zinc/09/77/99/168097799.db2.gz MXGRRFUCRGENRR-YFKPBYRVSA-N 0 0 185.183 -0.496 50 0 ABAARN COC(=O)Cn1cccc(N)c1=O 50445514 168097836 /nfs/dbraw/zinc/09/78/36/168097836.db2.gz AVTCVMQZWVXNJF-UHFFFAOYSA-N 0 0 182.179 -0.397 50 0 ABAARN COC(=O)Cn1cc(N)cn1 19810522 168098090 /nfs/dbraw/zinc/09/80/90/168098090.db2.gz BZXKIYODOVQMLF-UHFFFAOYSA-N 0 0 155.157 -0.362 50 0 in-vitro ABAARN COC(=O)Cn1cc(C)c(=O)[nH]c1=O 4073074 168098140 /nfs/dbraw/zinc/09/81/40/168098140.db2.gz FACYKZIDLVIVDV-UHFFFAOYSA-N 0 0 198.178 -0.982 50 0 ABAARN COC(=O)Cc1nc(N)n[nH]1 58031394 168098204 /nfs/dbraw/zinc/09/82/04/168098204.db2.gz NUEXMLNHFYUASP-UHFFFAOYSA-N 0 0 156.145 -0.898 50 0 ABAARN COC(=O)Cc1cnc(N)[nH]c1=O 14988602 168098317 /nfs/dbraw/zinc/09/83/17/168098317.db2.gz SMIHXOOEXLRWJX-UHFFFAOYSA-N 0 0 183.167 -0.932 50 0 ABAARN COC(=O)Cc1ncc(O)cn1 59099984 168098400 /nfs/dbraw/zinc/09/84/00/168098400.db2.gz GOXXFOVXAUYLPR-UHFFFAOYSA-N 0 0 168.152 -0.102 50 0 in-vitro ABAARN COC(=O)Cn1cncn1 1390106 168098482 /nfs/dbraw/zinc/09/84/82/168098482.db2.gz KRKABMNEWUTJQT-UHFFFAOYSA-N 0 0 141.130 -0.549 50 0 in-vitro ABAARN COC(=O)Cn1cc(C(=O)OC)cn1 12395882 168098515 /nfs/dbraw/zinc/09/85/15/168098515.db2.gz FZZDKIYBDKKWEE-UHFFFAOYSA-N 0 0 198.178 -0.157 50 0 ABAARN COC(=O)N(C)CCO 37863443 168098615 /nfs/dbraw/zinc/09/86/15/168098615.db2.gz GOPRQCGVIZIXTH-UHFFFAOYSA-N 0 0 133.147 -0.323 50 0 ABAARN COC(=O)Cn1ncccc1=O 40546416 168098629 /nfs/dbraw/zinc/09/86/29/168098629.db2.gz FPTIMYCGSXSUQO-UHFFFAOYSA-N 0 0 168.152 -0.584 50 0 ABAARN COC(=O)Cn1cnc(N)c1 36437733 168098850 /nfs/dbraw/zinc/09/88/50/168098850.db2.gz OYHBIULAPFQHHG-UHFFFAOYSA-N 0 0 155.157 -0.362 50 0 ABAARN COC(=O)Cn1ncc(N)c1C 95883498 168098890 /nfs/dbraw/zinc/09/88/90/168098890.db2.gz NANKMPXPNCXQBX-UHFFFAOYSA-N 0 0 169.184 -0.053 50 0 in-vitro ABAARN COC(=O)Cn1cc([C@@H](C)O)nn1 72155061 168098913 /nfs/dbraw/zinc/09/89/13/168098913.db2.gz MXGRRFUCRGENRR-RXMQYKEDSA-N 0 0 185.183 -0.496 50 0 ABAARN COC(=O)Cn1cc(C=O)nn1 216517149 168099001 /nfs/dbraw/zinc/09/90/01/168099001.db2.gz GKKHYYZLQGIYMI-UHFFFAOYSA-N 0 0 169.140 -0.736 50 0 ABAARN COC(=O)Cc1nnco1 91305827 168099044 /nfs/dbraw/zinc/09/90/44/168099044.db2.gz FRRAYRPXMIBGSI-UHFFFAOYSA-N 0 0 142.114 -0.215 50 0 in-vitro ABAARN COC(=O)Cn1ccc(N)n1 37418654 168099215 /nfs/dbraw/zinc/09/92/15/168099215.db2.gz AXUGRGMAYULTQT-UHFFFAOYSA-N 0 0 155.157 -0.362 50 0 in-vitro ABAARN COC(=O)Cn1cc(C(C)=O)nn1 72155046 168099282 /nfs/dbraw/zinc/09/92/82/168099282.db2.gz AWCSVOIKRWXZKM-UHFFFAOYSA-N 0 0 183.167 -0.346 50 0 ABAARN COC(=O)Cn1cnc(N)n1 32192609 168099284 /nfs/dbraw/zinc/09/92/84/168099284.db2.gz PVZAEPWNPMKAPJ-UHFFFAOYSA-N 0 0 156.145 -0.967 50 0 in-vitro ABAARN COC(=O)Cn1nc(C)cc1N 4298913 168099378 /nfs/dbraw/zinc/09/93/78/168099378.db2.gz XDWSYJRFBGRNMZ-UHFFFAOYSA-N 0 0 169.184 -0.053 50 0 ABAARN COC(=O)Cn1ccnn1 95642769 168099468 /nfs/dbraw/zinc/09/94/68/168099468.db2.gz DWFPKOHATFOSKS-UHFFFAOYSA-N 0 0 141.130 -0.549 50 0 ABAARN COC(=O)N1CCCNC(=O)C1 57218628 168099855 /nfs/dbraw/zinc/09/98/55/168099855.db2.gz MJCORWUGAKBFCX-UHFFFAOYSA-N 0 0 172.184 -0.425 50 0 in-vitro ABAARN COC(=O)N1C(=O)C=CC1=O 156838 168100394 /nfs/dbraw/zinc/10/03/94/168100394.db2.gz LLAZQXZGAVBLRX-UHFFFAOYSA-N 0 0 155.109 -0.322 50 0 in-vitro ABAARN COC(=O)N1CC[C@@H](O)C1 34275357 168101076 /nfs/dbraw/zinc/10/10/76/168101076.db2.gz UTAOVTFSCMSWNC-RXMQYKEDSA-N 0 0 145.158 -0.181 50 0 ABAARN COC(=O)N1CC(O)C1 62809459 168101127 /nfs/dbraw/zinc/10/11/27/168101127.db2.gz PDCPSVRSNHMDJH-UHFFFAOYSA-N 0 0 131.131 -0.571 50 0 ABAARN COC(=O)N1CC[C@H](O)C1 34275356 168101130 /nfs/dbraw/zinc/10/11/30/168101130.db2.gz UTAOVTFSCMSWNC-YFKPBYRVSA-N 0 0 145.158 -0.181 50 0 ABAARN COC(=O)NCCNC(=O)OC 1668644 168101436 /nfs/dbraw/zinc/10/14/36/168101436.db2.gz OCUKKHVJDGNKNX-UHFFFAOYSA-N 0 0 176.172 -0.302 50 0 ABAARN COC(=O)NCNC(=O)OC 2165722 168101516 /nfs/dbraw/zinc/10/15/16/168101516.db2.gz UPFCNJPMABXKFP-UHFFFAOYSA-N 0 0 162.145 -0.344 50 0 ABAARN COC(=O)NCCO 35233710 168101547 /nfs/dbraw/zinc/10/15/47/168101547.db2.gz ZLADYZHDLCSTJV-UHFFFAOYSA-N 0 0 119.120 -0.665 50 0 in-vitro ABAARN COC(=O)NC[C@@H](C)O 35233727 168101550 /nfs/dbraw/zinc/10/15/50/168101550.db2.gz OGRXQUOJBCQAGA-SCSAIBSYSA-N 0 0 133.147 -0.277 50 0 ABAARN COC(=O)N[C@@H]1CCS(=O)(=O)C1 4162292 168101606 /nfs/dbraw/zinc/10/16/06/168101606.db2.gz LNBQVPKVAVZEFD-RXMQYKEDSA-N 0 0 193.224 -0.471 50 0 ABAARN COC(=O)NC(N)=O 900515 168101737 /nfs/dbraw/zinc/10/17/37/168101737.db2.gz ICYIIEFSHYSYRV-UHFFFAOYSA-N 0 0 118.092 -0.579 50 0 in-vitro ABAARN COC(=O)NCCN(C)[N+](=O)[O-] 71774342 168101903 /nfs/dbraw/zinc/10/19/03/168101903.db2.gz ILOVDXWGLIGPKO-UHFFFAOYSA-N 0 0 177.160 -0.534 50 0 ABAARN COC(=O)N[C@@H]1C=CS(=O)(=O)C1 4304369 168102000 /nfs/dbraw/zinc/10/20/00/168102000.db2.gz OGNGKUHXSBUSPY-RXMQYKEDSA-N 0 0 191.208 -0.347 50 0 ABAARN COC(=O)NC[C@H](C)O 35233726 168102175 /nfs/dbraw/zinc/10/21/75/168102175.db2.gz OGRXQUOJBCQAGA-BYPYZUCNSA-N 0 0 133.147 -0.277 50 0 ABAARN COC(=O)N[C@@H]1CSC[C@@H]1O 243933 168102508 /nfs/dbraw/zinc/10/25/08/168102508.db2.gz TZHLLUQOQFJKRD-UHNVWZDZSA-N 0 0 177.225 -0.181 50 0 ABAARN COC(=O)NN1CCN(C)CC1 2748846 168102885 /nfs/dbraw/zinc/10/28/85/168102885.db2.gz LVBXREUQHFLZKE-UHFFFAOYSA-N 0 0 173.216 -0.495 50 0 ABAARN COC(=O)N[C@H]1C=CS(=O)(=O)C1 4304365 168103238 /nfs/dbraw/zinc/10/32/38/168103238.db2.gz OGNGKUHXSBUSPY-YFKPBYRVSA-N 0 0 191.208 -0.347 50 0 ABAARN COC(=O)Nc1nonc1N 64864439 168103328 /nfs/dbraw/zinc/10/33/28/168103328.db2.gz XBVVCTSQMFSUSL-UHFFFAOYSA-N 0 0 158.117 -0.170 50 0 ABAARN COC(=O)N[C@H]1CCS(=O)(=O)C1 3174278 168103463 /nfs/dbraw/zinc/10/34/63/168103463.db2.gz LNBQVPKVAVZEFD-YFKPBYRVSA-N 0 0 193.224 -0.471 50 0 ABAARN COC(=O)O[C@@H]1CCS(=O)(=O)C1 4110767 168103897 /nfs/dbraw/zinc/10/38/97/168103897.db2.gz POARBKMKOOOSMM-RXMQYKEDSA-N 0 0 194.208 -0.044 50 0 ABAARN COC(=O)Nn1cnnc1 1437193 168104078 /nfs/dbraw/zinc/10/40/78/168104078.db2.gz ZZGNQCDQUPNXAZ-UHFFFAOYSA-N 0 0 142.118 -0.412 50 0 ABAARN COC(=O)O[C@H]1CCS(=O)(=O)C1 4110768 168104424 /nfs/dbraw/zinc/10/44/24/168104424.db2.gz POARBKMKOOOSMM-YFKPBYRVSA-N 0 0 194.208 -0.044 50 0 ABAARN COC(=O)[C@@H](C)CO 395640 168105019 /nfs/dbraw/zinc/10/50/19/168105019.db2.gz ATCCIZURPPEVIZ-BYPYZUCNSA-N 0 0 118.132 -0.212 50 0 biogenic,in-vitro ABAARN COC(=O)[C@@H](C)NS(C)(=O)=O 12998162 168105271 /nfs/dbraw/zinc/10/52/71/168105271.db2.gz IZXCMJYFDJATPE-SCSAIBSYSA-N 0 0 181.213 -0.903 50 0 ABAARN COC(=O)[C@@H](C)NC(C)=O 402100 168105578 /nfs/dbraw/zinc/10/55/78/168105578.db2.gz FQGVVDYNRHNTCK-SCSAIBSYSA-N 0 0 145.158 -0.316 50 0 in-vitro ABAARN COC(=O)[C@@H](C)[C@H](C)S(N)(=O)=O 95882084 168105639 /nfs/dbraw/zinc/10/56/39/168105639.db2.gz ROQASPHVASFOMN-WHFBIAKZSA-N 0 0 195.240 -0.528 50 0 in-vitro ABAARN COC(=O)[C@@H](C)[C@@H](C)S(N)(=O)=O 95882082 168105806 /nfs/dbraw/zinc/10/58/06/168105806.db2.gz ROQASPHVASFOMN-CRCLSJGQSA-N 0 0 195.240 -0.528 50 0 in-vitro ABAARN COC(=O)[C@@H](C)N 34702233 168105933 /nfs/dbraw/zinc/10/59/33/168105933.db2.gz DWKPPFQULDPWHX-GSVOUGTGSA-N 0 0 103.121 -0.493 50 0 biogenic,in-vitro ABAARN COC(=O)[C@@H](C)O 2034809 168105991 /nfs/dbraw/zinc/10/59/91/168105991.db2.gz LPEKGGXMPWTOCB-GSVOUGTGSA-N 0 0 104.105 -0.460 50 0 biogenic,in-vitro ABAARN COC(=O)[C@@H](C)S(C)(=O)=O 2521586 168106516 /nfs/dbraw/zinc/10/65/16/168106516.db2.gz QJHLMQITLBMLKQ-SCSAIBSYSA-N 0 0 166.198 -0.408 50 0 in-vitro ABAARN COC(=O)[C@@H](N)CF 34326190 168106644 /nfs/dbraw/zinc/10/66/44/168106644.db2.gz OLIFNKLUADXGPD-VKHMYHEASA-N 0 0 121.111 -0.544 50 0 in-vitro ABAARN COC(=O)[C@@H](N)Cc1cn(C)cn1 2561049 168106654 /nfs/dbraw/zinc/10/66/54/168106654.db2.gz PQEAVIKJSKOOHN-ZETCQYMHSA-N 0 0 183.211 -0.537 50 0 in-vitro ABAARN COC(=O)[C@@H](N)Cc1cnn(C)c1 44330932 168106662 /nfs/dbraw/zinc/10/66/62/168106662.db2.gz WSEFYONBBIOSIC-ZETCQYMHSA-N 0 0 183.211 -0.537 50 0 ABAARN COC(=O)[C@@H](N)[C@H]1CCOC1 37459777 168106757 /nfs/dbraw/zinc/10/67/57/168106757.db2.gz XDLVWDYDERUGBS-WDSKDSINSA-N 0 0 159.185 -0.477 50 0 ABAARN COC(=O)[C@@H]([NH3+])CCC(=O)[O-] 1530091 168106863 /nfs/dbraw/zinc/10/68/63/168106863.db2.gz SEWIYICDCVPBEW-BYPYZUCNSA-N 0 0 161.157 -0.649 50 0 in-vitro ABAARN COC(=O)[C@@H](N)Cc1cn(C)nc1C 44331883 168106980 /nfs/dbraw/zinc/10/69/80/168106980.db2.gz HNFAWZHHZNYCDS-QMMMGPOBSA-N 0 0 197.238 -0.229 50 0 ABAARN COC(=O)[C@@H](N)Cc1ccnn1C 44333543 168107074 /nfs/dbraw/zinc/10/70/74/168107074.db2.gz WORRHVRRCIHYTG-ZETCQYMHSA-N 0 0 183.211 -0.537 50 0 ABAARN COC(=O)[C@@H](F)CO 91301319 168107164 /nfs/dbraw/zinc/10/71/64/168107164.db2.gz GUEGCFMMLFMGAJ-VKHMYHEASA-N 0 0 122.095 -0.510 50 0 in-vitro ABAARN COC(=O)[C@@H](N)[C@@H]1CCOC1 37459775 168107176 /nfs/dbraw/zinc/10/71/76/168107176.db2.gz XDLVWDYDERUGBS-RITPCOANSA-N 0 0 159.185 -0.477 50 0 ABAARN COC(=O)[C@@H](N)Cn1ccnc1 45431998 168107452 /nfs/dbraw/zinc/10/74/52/168107452.db2.gz AASYBEYJWNPENT-LURJTMIESA-N 0 0 169.184 -0.617 50 0 biogenic ABAARN COC(=O)[C@@H](N)Cn1cc(C)cn1 45436249 168107640 /nfs/dbraw/zinc/10/76/40/168107640.db2.gz NCIKVGGKBDNWHI-ZETCQYMHSA-N 0 0 183.211 -0.308 50 0 ABAARN COC(=O)[C@@H](N)Cc1nccn1C 44328604 168107747 /nfs/dbraw/zinc/10/77/47/168107747.db2.gz QTIZRTIXDIPFKQ-LURJTMIESA-N 0 0 183.211 -0.537 50 0 ABAARN COC(=O)[C@@H](N)CSC 22055362 168107791 /nfs/dbraw/zinc/10/77/91/168107791.db2.gz OMBVLJSHPJLTKD-BYPYZUCNSA-N 0 0 149.215 -0.150 50 0 in-vitro ABAARN COC(=O)[C@@H](N)Cc1cncn1C 44327267 168107827 /nfs/dbraw/zinc/10/78/27/168107827.db2.gz KSVGMEHIGJQRQB-ZETCQYMHSA-N 0 0 183.211 -0.537 50 0 in-vitro ABAARN COC(=O)[C@@H](N)C(C)=O 13549668 168107846 /nfs/dbraw/zinc/10/78/46/168107846.db2.gz JJJKPDCCZFMOJD-BYPYZUCNSA-N 0 0 131.131 -0.924 50 0 ABAARN COC(=O)[C@@H](N)C[C@@H]1CCOC1 34783722 168107864 /nfs/dbraw/zinc/10/78/64/168107864.db2.gz VTUYFWWPZFYJDH-BQBZGAKWSA-N 0 0 173.212 -0.087 50 0 ABAARN COC(=O)[C@@H](N)CSCCCO 69947546 168107870 /nfs/dbraw/zinc/10/78/70/168107870.db2.gz BKMLHXRKZSAZCL-LURJTMIESA-N 0 0 193.268 -0.398 50 0 ABAARN COC(=O)[C@@H](N)c1cncn1C 85170547 168107939 /nfs/dbraw/zinc/10/79/39/168107939.db2.gz JUJZTAMSRCSVNT-LURJTMIESA-N 0 0 169.184 -0.407 50 0 biogenic ABAARN COC(=O)[C@@H](N)Cc1[nH]cnc1C 44327831 168108001 /nfs/dbraw/zinc/10/80/01/168108001.db2.gz GZVORNJICRIIGI-LURJTMIESA-N 0 0 183.211 -0.239 50 0 ABAARN COC(=O)[C@@H](N)C[C@H]1CCOC1 34783725 168108379 /nfs/dbraw/zinc/10/83/79/168108379.db2.gz 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-0.320 50 0 in-vitro ABAARN COC(=O)[C@@H]1C[C@H](OC(C)=O)CN1 42768278 168111423 /nfs/dbraw/zinc/11/14/23/168111423.db2.gz CEEYMMCOYITRIO-BQBZGAKWSA-N 0 0 187.195 -0.547 50 0 in-vitro ABAARN COC(=O)[C@@H]1COCC1=O 34342764 168111453 /nfs/dbraw/zinc/11/14/53/168111453.db2.gz FCUDJBUBWCJOLK-SCSAIBSYSA-N 0 0 144.126 -0.625 50 0 ABAARN COC(=O)[C@@H]1C[C@H](OC)CCN1 95218170 168111482 /nfs/dbraw/zinc/11/14/82/168111482.db2.gz UBPQLOKXPFXZGR-RQJHMYQMSA-N 0 0 173.212 -0.074 50 0 in-vitro ABAARN COC(=O)[C@@H]1CNCCO1 34732639 168111517 /nfs/dbraw/zinc/11/15/17/168111517.db2.gz RTITWBGWTASYEG-YFKPBYRVSA-N 0 0 145.158 -0.852 50 0 in-vitro ABAARN COC(=O)[C@@H]1C[C@H](F)CN1 22001763 168111554 /nfs/dbraw/zinc/11/15/54/168111554.db2.gz PGEIOIOBHIGEMT-WHFBIAKZSA-N 0 0 147.149 -0.141 50 0 in-vitro ABAARN COC(=O)[C@H]1C[C@@H](O)C1 100175943 168111670 /nfs/dbraw/zinc/11/16/70/168111670.db2.gz BYKHAEUVLSBWSU-URHBZAFASA-N 0 0 130.143 -0.070 50 0 ABAARN COC(=O)[C@@H]1C[C@H](O)CN1C 90504877 168111714 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187.195 -0.530 50 0 in-vitro ABAARN COC(=O)[C@@H]1CN1 12650106 168112196 /nfs/dbraw/zinc/11/21/96/168112196.db2.gz ZWCVDRJTYFIPIV-VKHMYHEASA-N 0 0 101.105 -0.869 50 0 in-vitro ABAARN COC(=O)[C@@H]1C[C@H](OC)CN1 20429561 168112205 /nfs/dbraw/zinc/11/22/05/168112205.db2.gz XEDZRASYGGJQCQ-WDSKDSINSA-N 0 0 159.185 -0.464 50 0 ABAARN COC(=O)[C@@H]1CO1 2564777 168112289 /nfs/dbraw/zinc/11/22/89/168112289.db2.gz YKNYRRVISWJDSR-VKHMYHEASA-N 0 0 102.089 -0.442 50 0 in-vitro ABAARN COC(=O)[C@@H]1CNC(=O)C1 8698452 168112310 /nfs/dbraw/zinc/11/23/10/168112310.db2.gz FJRTVLWHONLTLA-BYPYZUCNSA-N 0 0 143.142 -0.705 50 0 in-vitro ABAARN COC(=O)[C@@H]1COCCN1C 107264150 168112357 /nfs/dbraw/zinc/11/23/57/168112357.db2.gz GMFUIPPFAQAGTG-LURJTMIESA-N 0 0 159.185 -0.510 50 0 ABAARN COC(=O)[C@@H]1C[C@H]1C(=O)OC 4262003 168112401 /nfs/dbraw/zinc/11/24/01/168112401.db2.gz JBVOSZYUSFDYIN-RFZPGFLSSA-N 0 0 158.153 -0.032 50 0 in-vitro ABAARN COC(=O)[C@@H]1C[C@@H](F)CN1 21985164 168112439 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AFGQKANXLJQASF-NTSWFWBYSA-N 0 0 159.185 -0.728 50 0 in-vitro ABAARN COC(=O)[C@@H]1O[C@]12CCOC2 84324069 168113157 /nfs/dbraw/zinc/11/31/57/168113157.db2.gz GLSPAUJGXZHULX-FSPLSTOPSA-N 0 0 158.153 -0.283 50 0 in-vitro ABAARN COC(=O)[C@@H]1Cc2[nH]cnc2CN1 19087934 168113207 /nfs/dbraw/zinc/11/32/07/168113207.db2.gz RFEAQJBHALKQQR-LURJTMIESA-N 0 0 181.195 -0.403 50 0 in-vitro ABAARN COC(=O)[C@@](C)(O)C(C)=O 2560375 168113537 /nfs/dbraw/zinc/11/35/37/168113537.db2.gz LNOXHAVSBXMUOI-LURJTMIESA-N 0 0 146.142 -0.501 50 0 ABAARN COC(=O)[C@@](C)(N)Cn1cccn1 45435328 168113570 /nfs/dbraw/zinc/11/35/70/168113570.db2.gz YKXZYDFKPYYMAA-QMMMGPOBSA-N 0 0 183.211 -0.227 50 0 ABAARN COC(=O)[C@@H]1NCCS1 19419054 168113696 /nfs/dbraw/zinc/11/36/96/168113696.db2.gz IEYXUDKJVHYWOM-SCSAIBSYSA-N 0 0 147.199 -0.178 50 0 ABAARN COC(=O)[C@@H]1NCCC[C@H]1O 14506053 168113799 /nfs/dbraw/zinc/11/37/99/168113799.db2.gz AFGQKANXLJQASF-PHDIDXHHSA-N 0 0 159.185 -0.728 50 0 in-vitro ABAARN COC(=O)[C@@H]1NCCc2nc[nH]c21 95221247 168113958 /nfs/dbraw/zinc/11/39/58/168113958.db2.gz FZPHSUBVENHRPC-SSDOTTSWSA-N 0 0 181.195 -0.231 50 0 in-vitro ABAARN COC(=O)[C@@H]1O[C@@]12CCOC2 84324067 168114190 /nfs/dbraw/zinc/11/41/90/168114190.db2.gz GLSPAUJGXZHULX-CAHLUQPWSA-N 0 0 158.153 -0.283 50 0 in-vitro ABAARN COC(=O)[C@@H]1Cc2nccnc2CN1 95891450 168114422 /nfs/dbraw/zinc/11/44/22/168114422.db2.gz ZAOSFPYNJQHBMJ-ZETCQYMHSA-N 0 0 193.206 -0.336 50 0 ABAARN COC(=O)[C@@]1(N)C[C@H]1C 39082968 168114864 /nfs/dbraw/zinc/11/48/64/168114864.db2.gz GPDKWECVQXYZCQ-INEUFUBQSA-N 0 0 129.159 -0.103 50 0 ABAARN COC(=O)[C@@]1(C)COCCN1 95831165 168115013 /nfs/dbraw/zinc/11/50/13/168115013.db2.gz VZLBGQIGWJURGL-SSDOTTSWSA-N 0 0 159.185 -0.462 50 0 in-vitro ABAARN COC(=O)[C@@]1(C)CCN1 39072704 168115066 /nfs/dbraw/zinc/11/50/66/168115066.db2.gz NIODENHXVLIKEQ-ZCFIWIBFSA-N 0 0 129.159 -0.089 50 0 ABAARN COC(=O)[C@@]12C[C@@H]1COC2=O 71773958 168115498 /nfs/dbraw/zinc/11/54/98/168115498.db2.gz GLYZNWSIEZCYDE-CLZZGJSISA-N 0 0 156.137 -0.278 50 0 ABAARN COC(=O)[C@@]1(N)CCSC1 37459606 168115619 /nfs/dbraw/zinc/11/56/19/168115619.db2.gz OHHUWVUKFNDQPE-ZCFIWIBFSA-N 0 0 161.226 -0.006 50 0 biogenic,in-vitro ABAARN COC(=O)[C@@]1(O)CCOC1 70993437 168115731 /nfs/dbraw/zinc/11/57/31/168115731.db2.gz QPRKVXUJICVISB-ZCFIWIBFSA-N 0 0 146.142 -0.689 50 0 in-vitro ABAARN COC(=O)[C@@]12COC(=O)[C@@H]1CN=N2 71785953 168115835 /nfs/dbraw/zinc/11/58/35/168115835.db2.gz KKMGWEOZUFCXLC-MHTLYPKNSA-N 0 0 184.151 -0.463 50 0 ABAARN COC(=O)[C@@]1(N)CCOC1 74941750 168115915 /nfs/dbraw/zinc/11/59/15/168115915.db2.gz WFJFGIAGOSGWMT-ZCFIWIBFSA-N 0 0 145.158 -0.723 50 0 in-vitro ABAARN COC(=O)[C@@]1(F)CC[NH2+]C1 72266423 168116009 /nfs/dbraw/zinc/11/60/09/168116009.db2.gz VQPLTCRXZJGCLO-ZCFIWIBFSA-N 0 0 147.149 -0.139 50 0 in-vitro ABAARN COC(=O)[C@@]12COC[C@@H](CC(=O)C1)N2 95743180 168116206 /nfs/dbraw/zinc/11/62/06/168116206.db2.gz FQWGPOWQQXTCNB-MUWHJKNJSA-N 0 0 199.206 -0.751 50 0 ABAARN COC(=O)[C@@]1(C)CO1 4975998 168116331 /nfs/dbraw/zinc/11/63/31/168116331.db2.gz OSYXXQUUGMLSGE-RXMQYKEDSA-N 0 0 116.116 -0.052 50 0 ABAARN COC(=O)[C@@]1(C)CCC(=O)N1 97054004 168116352 /nfs/dbraw/zinc/11/63/52/168116352.db2.gz FAPIFZJXPJMDIK-SSDOTTSWSA-N 0 0 157.169 -0.172 50 0 biogenic ABAARN COC(=O)[C@H](C)[C@@H](C)S(N)(=O)=O 95882083 168116493 /nfs/dbraw/zinc/11/64/93/168116493.db2.gz ROQASPHVASFOMN-RFZPGFLSSA-N 0 0 195.240 -0.528 50 0 in-vitro ABAARN COC(=O)[C@H](C)NS(C)(=O)=O 12998164 168116513 /nfs/dbraw/zinc/11/65/13/168116513.db2.gz IZXCMJYFDJATPE-BYPYZUCNSA-N 0 0 181.213 -0.903 50 0 in-vitro ABAARN COC(=O)[C@H](C)S(C)(=O)=O 42287919 168116843 /nfs/dbraw/zinc/11/68/43/168116843.db2.gz QJHLMQITLBMLKQ-BYPYZUCNSA-N 0 0 166.198 -0.408 50 0 in-vitro ABAARN COC(=O)[C@H](C)O 1599068 168116846 /nfs/dbraw/zinc/11/68/46/168116846.db2.gz LPEKGGXMPWTOCB-VKHMYHEASA-N 0 0 104.105 -0.460 50 0 biogenic,in-vitro ABAARN COC(=O)[C@H](C)NC=O 2572085 168117001 /nfs/dbraw/zinc/11/70/01/168117001.db2.gz SVSWJSUDUWAMGX-BYPYZUCNSA-N 0 0 131.131 -0.706 50 0 in-vitro ABAARN COC(=O)[C@H](C)Oc1ccc(=O)[nH]n1 4815863 168117666 /nfs/dbraw/zinc/11/76/66/168117666.db2.gz HYLUAVHBBUQJHM-YFKPBYRVSA-N 0 0 198.178 -0.290 50 0 ABAARN COC(=O)[C@H](C)N 34702232 168117720 /nfs/dbraw/zinc/11/77/20/168117720.db2.gz DWKPPFQULDPWHX-VKHMYHEASA-N 0 0 103.121 -0.493 50 0 biogenic,in-vitro ABAARN COC(=O)[C@H](C)NC(C)=O 402099 168117774 /nfs/dbraw/zinc/11/77/74/168117774.db2.gz FQGVVDYNRHNTCK-BYPYZUCNSA-N 0 0 145.158 -0.316 50 0 in-vitro ABAARN COC(=O)[C@H](C)CO 395641 168118128 /nfs/dbraw/zinc/11/81/28/168118128.db2.gz ATCCIZURPPEVIZ-SCSAIBSYSA-N 0 0 118.132 -0.212 50 0 biogenic,in-vitro ABAARN COC(=O)[C@H](N)CF 34326189 168118236 /nfs/dbraw/zinc/11/82/36/168118236.db2.gz OLIFNKLUADXGPD-GSVOUGTGSA-N 0 0 121.111 -0.544 50 0 in-vitro ABAARN COC(=O)[C@H](N)Cc1cnn(C)c1 44330936 168118298 /nfs/dbraw/zinc/11/82/98/168118298.db2.gz WSEFYONBBIOSIC-SSDOTTSWSA-N 0 0 183.211 -0.537 50 0 ABAARN COC(=O)[C@H](N)[C@@H]1CCOC1 37459774 168118304 /nfs/dbraw/zinc/11/83/04/168118304.db2.gz XDLVWDYDERUGBS-PHDIDXHHSA-N 0 0 159.185 -0.477 50 0 ABAARN COC(=O)[C@H](F)CO 91301317 168118308 /nfs/dbraw/zinc/11/83/08/168118308.db2.gz GUEGCFMMLFMGAJ-GSVOUGTGSA-N 0 0 122.095 -0.510 50 0 in-vitro ABAARN COC(=O)[C@H](N)Cc1[nH]cnc1C 44327835 168118372 /nfs/dbraw/zinc/11/83/72/168118372.db2.gz GZVORNJICRIIGI-ZCFIWIBFSA-N 0 0 183.211 -0.239 50 0 ABAARN COC(=O)[C@H](N)Cc1nccn1C 44328608 168118572 /nfs/dbraw/zinc/11/85/72/168118572.db2.gz QTIZRTIXDIPFKQ-ZCFIWIBFSA-N 0 0 183.211 -0.537 50 0 ABAARN COC(=O)[C@H](C)[C@H](C)S(N)(=O)=O 95882085 168118576 /nfs/dbraw/zinc/11/85/76/168118576.db2.gz ROQASPHVASFOMN-UHNVWZDZSA-N 0 0 195.240 -0.528 50 0 in-vitro ABAARN COC(=O)[C@H](N)Cn1cccn1 39058736 168118763 /nfs/dbraw/zinc/11/87/63/168118763.db2.gz CBKIBRUHOBWZGS-ZCFIWIBFSA-N 0 0 169.184 -0.617 50 0 ABAARN COC(=O)[C@H](N)C(C)=O 100025869 168118920 /nfs/dbraw/zinc/11/89/20/168118920.db2.gz JJJKPDCCZFMOJD-SCSAIBSYSA-N 0 0 131.131 -0.924 50 0 ABAARN COC(=O)[C@H]([NH3+])CCC(=O)[O-] 13540126 168118932 /nfs/dbraw/zinc/11/89/32/168118932.db2.gz SEWIYICDCVPBEW-SCSAIBSYSA-N 0 0 161.157 -0.649 50 0 in-vitro ABAARN COC(=O)[C@H](N)Cn1ccnc1 45431995 168118968 /nfs/dbraw/zinc/11/89/68/168118968.db2.gz AASYBEYJWNPENT-ZCFIWIBFSA-N 0 0 169.184 -0.617 50 0 biogenic ABAARN COC(=O)[C@H](N)Cc1cn(C)nc1C 44331887 168118990 /nfs/dbraw/zinc/11/89/90/168118990.db2.gz HNFAWZHHZNYCDS-MRVPVSSYSA-N 0 0 197.238 -0.229 50 0 ABAARN COC(=O)[C@H](N)[C@H]1CCOC1 37459776 168119114 /nfs/dbraw/zinc/11/91/14/168119114.db2.gz XDLVWDYDERUGBS-NTSWFWBYSA-N 0 0 159.185 -0.477 50 0 ABAARN COC(=O)[C@H](N)Cn1cc(C)cn1 45436251 168119216 /nfs/dbraw/zinc/11/92/16/168119216.db2.gz NCIKVGGKBDNWHI-SSDOTTSWSA-N 0 0 183.211 -0.308 50 0 ABAARN COC(=O)[C@H](N)Cc1c[nH]cn1 5888214 168119229 /nfs/dbraw/zinc/11/92/29/168119229.db2.gz BXRMEWOQUXOLDH-ZCFIWIBFSA-N 0 0 169.184 -0.548 50 0 biogenic,in-vitro ABAARN COC(=O)[C@H](N)C1COC1 45028294 168119370 /nfs/dbraw/zinc/11/93/70/168119370.db2.gz PEBXHAVHVOZWTQ-RXMQYKEDSA-N 0 0 145.158 -0.867 50 0 in-vitro ABAARN COC(=O)[C@H](N)CSC 28617734 168119488 /nfs/dbraw/zinc/11/94/88/168119488.db2.gz OMBVLJSHPJLTKD-SCSAIBSYSA-N 0 0 149.215 -0.150 50 0 ABAARN COC(=O)[C@H](N)C[C@@H]1CCOC1 34783719 168119745 /nfs/dbraw/zinc/11/97/45/168119745.db2.gz VTUYFWWPZFYJDH-NKWVEPMBSA-N 0 0 173.212 -0.087 50 0 ABAARN COC(=O)[C@H](N)Cc1ccnn1C 44333548 168119761 /nfs/dbraw/zinc/11/97/61/168119761.db2.gz WORRHVRRCIHYTG-SSDOTTSWSA-N 0 0 183.211 -0.537 50 0 ABAARN COC(=O)[C@H](N)C[C@H]1CCOC1 34783724 168119946 /nfs/dbraw/zinc/11/99/46/168119946.db2.gz VTUYFWWPZFYJDH-RNFRBKRXSA-N 0 0 173.212 -0.087 50 0 ABAARN COC(=O)[C@H](N)Cc1cncn1C 44327272 168119969 /nfs/dbraw/zinc/11/99/69/168119969.db2.gz KSVGMEHIGJQRQB-SSDOTTSWSA-N 0 0 183.211 -0.537 50 0 in-vitro ABAARN COC(=O)[C@H]1CC(=O)CCN1C 14620028 168120033 /nfs/dbraw/zinc/12/00/33/168120033.db2.gz SGYBQJCTUIQSPS-SSDOTTSWSA-N 0 0 171.196 -0.177 50 0 in-vitro ABAARN COC(=O)[C@H](O)[C@@H]1COC(C)(C)O1 391140 168120070 /nfs/dbraw/zinc/12/00/70/168120070.db2.gz JSFASCPVVJBLRD-NTSWFWBYSA-N 0 0 190.195 -0.328 50 0 in-vitro ABAARN COC(=O)[C@H](O)OC 2584561 168120517 /nfs/dbraw/zinc/12/05/17/168120517.db2.gz OVJJVYHDJVQFSF-GSVOUGTGSA-N 0 0 120.104 -0.876 50 0 ABAARN COC(=O)[C@H]1CCC(=O)NC1 71864421 168120694 /nfs/dbraw/zinc/12/06/94/168120694.db2.gz YORUFIOEZHJAEZ-YFKPBYRVSA-N 0 0 157.169 -0.314 50 0 in-vitro ABAARN COC(=O)[C@H](N)c1ccn(C)n1 96034646 168120836 /nfs/dbraw/zinc/12/08/36/168120836.db2.gz ZOLMHBQFOIXNGK-ZCFIWIBFSA-N 0 0 169.184 -0.407 50 0 biogenic,in-vitro ABAARN COC(=O)[C@H]1CCC(=O)N1 3588955 168121003 /nfs/dbraw/zinc/12/10/03/168121003.db2.gz HQGPKMSGXAUKHT-SCSAIBSYSA-N 0 0 143.142 -0.562 50 0 biogenic,in-vitro ABAARN COC(=O)[C@H]1CCC(=O)O1 32229555 168121017 /nfs/dbraw/zinc/12/10/17/168121017.db2.gz AFHPZLNLFDYSTG-SCSAIBSYSA-N 0 0 144.126 -0.135 50 0 in-vitro ABAARN COC(=O)[C@H]1C(=O)NCC1(C)C 95725452 168121043 /nfs/dbraw/zinc/12/10/43/168121043.db2.gz MGHKZGVMYAFOPO-RXMQYKEDSA-N 0 0 171.196 -0.068 50 0 in-vitro ABAARN COC(=O)[C@H]1CC(=O)N(CCO)C1 5605959 168121075 /nfs/dbraw/zinc/12/10/75/168121075.db2.gz WOMNOMAETAVDMH-LURJTMIESA-N 0 0 187.195 -1.000 50 0 in-vitro ABAARN COC(=O)[C@H]1CC(=O)N(C)C1 5967065 168121118 /nfs/dbraw/zinc/12/11/18/168121118.db2.gz JFZRRXGXEHUJCI-YFKPBYRVSA-N 0 0 157.169 -0.362 50 0 in-vitro ABAARN COC(=O)[C@H]1C(=O)C2CCN1CC2 40449059 168121195 /nfs/dbraw/zinc/12/11/95/168121195.db2.gz PUPPFEWYXWPJHY-SSDOTTSWSA-N 0 0 183.207 -0.177 50 0 ABAARN COC(=O)[C@H](O)C1CC1 50975089 168121275 /nfs/dbraw/zinc/12/12/75/168121275.db2.gz GZILGVPTLJAVCB-RXMQYKEDSA-N 0 0 130.143 -0.070 50 0 in-vitro ABAARN COC(=O)[C@H]1CC(=O)CO1 39087540 168121294 /nfs/dbraw/zinc/12/12/94/168121294.db2.gz WUHVSNZGUSYYOW-RXMQYKEDSA-N 0 0 144.126 -0.483 50 0 ABAARN COC(=O)[C@H]1CCC(=O)N1C 14620165 168121304 /nfs/dbraw/zinc/12/13/04/168121304.db2.gz ABAOXDQXQHQRFA-RXMQYKEDSA-N 0 0 157.169 -0.220 50 0 in-vitro ABAARN COC(=O)[C@H](N)c1cncn1C 85170550 168121415 /nfs/dbraw/zinc/12/14/15/168121415.db2.gz JUJZTAMSRCSVNT-ZCFIWIBFSA-N 0 0 169.184 -0.407 50 0 biogenic ABAARN COC(=O)[C@H](OC)C(C)=O 39275293 168121514 /nfs/dbraw/zinc/12/15/14/168121514.db2.gz FIUDIMKYHJYCKY-RXMQYKEDSA-N 0 0 146.142 -0.237 50 0 in-vitro ABAARN COC(=O)[C@H]1C=CCN1 37246257 168121537 /nfs/dbraw/zinc/12/15/37/168121537.db2.gz COLQEKJVIARUEA-RXMQYKEDSA-N 0 0 127.143 -0.313 50 0 in-vitro ABAARN COC(=O)[C@H]1CCCC(=O)N1 34478931 168122033 /nfs/dbraw/zinc/12/20/33/168122033.db2.gz UKQLYCSMIVXPDB-RXMQYKEDSA-N 0 0 157.169 -0.172 50 0 in-vitro ABAARN COC(=O)[C@H]1C[C@H](OC)CCN1 95218174 168122258 /nfs/dbraw/zinc/12/22/58/168122258.db2.gz UBPQLOKXPFXZGR-RNFRBKRXSA-N 0 0 173.212 -0.074 50 0 in-vitro ABAARN COC(=O)[C@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 72194237 168122383 /nfs/dbraw/zinc/12/23/83/168122383.db2.gz OGVLHCBDMWXAEL-NTSWFWBYSA-N 0 0 187.195 -0.530 50 0 in-vitro ABAARN COC(=O)[C@H]1C[C@@H](F)CN1 34212666 168122429 /nfs/dbraw/zinc/12/24/29/168122429.db2.gz PGEIOIOBHIGEMT-RFZPGFLSSA-N 0 0 147.149 -0.141 50 0 in-vitro ABAARN COC(=O)[C@H]1C[C@@H](OC)CCN1 95218176 168122434 /nfs/dbraw/zinc/12/24/34/168122434.db2.gz UBPQLOKXPFXZGR-NKWVEPMBSA-N 0 0 173.212 -0.074 50 0 in-vitro ABAARN COC(=O)[C@H]1CO1 2564776 168122440 /nfs/dbraw/zinc/12/24/40/168122440.db2.gz YKNYRRVISWJDSR-GSVOUGTGSA-N 0 0 102.089 -0.442 50 0 in-vitro ABAARN COC(=O)[C@H]1COCC1=O 34342765 168122442 /nfs/dbraw/zinc/12/24/42/168122442.db2.gz FCUDJBUBWCJOLK-BYPYZUCNSA-N 0 0 144.126 -0.625 50 0 ABAARN COC(=O)[C@H]1CSCCN1 12922658 168122455 /nfs/dbraw/zinc/12/24/55/168122455.db2.gz CYKUMLWZCRVBJA-RXMQYKEDSA-N 0 0 161.226 -0.136 50 0 ABAARN COC(=O)[C@H]1C[C@H](O)CN1C 34596011 168122473 /nfs/dbraw/zinc/12/24/73/168122473.db2.gz RJOHENGSJXRMSW-NTSWFWBYSA-N 0 0 159.185 -0.776 50 0 ABAARN COC(=O)[C@H]1C[C@H](OC)CN1 20429559 168122497 /nfs/dbraw/zinc/12/24/97/168122497.db2.gz XEDZRASYGGJQCQ-NTSWFWBYSA-N 0 0 159.185 -0.464 50 0 ABAARN COC(=O)[C@H]1COC(=O)N1 1645981 168122549 /nfs/dbraw/zinc/12/25/49/168122549.db2.gz PZIWTVKXOORXAZ-GSVOUGTGSA-N 0 0 145.114 -0.732 50 0 in-vitro ABAARN COC(=O)[C@H]1CSCN1 19735289 168122676 /nfs/dbraw/zinc/12/26/76/168122676.db2.gz NHBNAVLHRAPNKY-SCSAIBSYSA-N 0 0 147.199 -0.178 50 0 in-vitro ABAARN COC(=O)[C@H]1C[C@H](O)CCN1 53276164 168122722 /nfs/dbraw/zinc/12/27/22/168122722.db2.gz XYDFSCGFCFYWNY-PHDIDXHHSA-N 0 0 159.185 -0.728 50 0 in-vitro ABAARN COC(=O)[C@H]1C[C@@H](OC)CN1 20429560 168122821 /nfs/dbraw/zinc/12/28/21/168122821.db2.gz XEDZRASYGGJQCQ-PHDIDXHHSA-N 0 0 159.185 -0.464 50 0 ABAARN COC(=O)[C@H]1C[C@H](O)C1 100089533 168122826 /nfs/dbraw/zinc/12/28/26/168122826.db2.gz BYKHAEUVLSBWSU-SYDPRGILSA-N 0 0 130.143 -0.070 50 0 in-vitro ABAARN COC(=O)[C@H]1Cc2[nH]cnc2CN1 19087937 168122839 /nfs/dbraw/zinc/12/28/39/168122839.db2.gz RFEAQJBHALKQQR-ZCFIWIBFSA-N 0 0 181.195 -0.403 50 0 in-vitro ABAARN COC(=O)[C@H]1COCCN1C 107264147 168122874 /nfs/dbraw/zinc/12/28/74/168122874.db2.gz GMFUIPPFAQAGTG-ZCFIWIBFSA-N 0 0 159.185 -0.510 50 0 ABAARN COC(=O)[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1 72194239 168122999 /nfs/dbraw/zinc/12/29/99/168122999.db2.gz OGVLHCBDMWXAEL-PHDIDXHHSA-N 0 0 187.195 -0.530 50 0 in-vitro ABAARN COC(=O)[C@H]1COCC(C)(C)N1 215532770 168123009 /nfs/dbraw/zinc/12/30/09/168123009.db2.gz OPWWJXXMOQIKEY-ZCFIWIBFSA-N 0 0 173.212 -0.074 50 0 ABAARN COC(=O)[C@H]1C[C@H](O)C[C@H](O)C1 245228186 168123052 /nfs/dbraw/zinc/12/30/52/168123052.db2.gz JKJAVWYVQRYVFS-POBXSPIYSA-N 0 0 174.196 -0.319 50 0 in-vitro ABAARN COC(=O)[C@H]1C[C@H]1C(=O)OC 4262002 168123116 /nfs/dbraw/zinc/12/31/16/168123116.db2.gz JBVOSZYUSFDYIN-SYDPRGILSA-N 0 0 158.153 -0.032 50 0 ABAARN COC(=O)[C@H]1C[C@@H](O)CN1C 34596010 168123141 /nfs/dbraw/zinc/12/31/41/168123141.db2.gz RJOHENGSJXRMSW-PHDIDXHHSA-N 0 0 159.185 -0.776 50 0 ABAARN COC(=O)[C@H]1COCCC1=O 34342763 168123177 /nfs/dbraw/zinc/12/31/77/168123177.db2.gz SOWMVLQIMWETEK-YFKPBYRVSA-N 0 0 158.153 -0.235 50 0 in-vitro ABAARN COC(=O)[C@H]1CNC(=O)O1 6379795 168123219 /nfs/dbraw/zinc/12/32/19/168123219.db2.gz YOAIRDDVWDKCTO-GSVOUGTGSA-N 0 0 145.114 -0.732 50 0 ABAARN COC(=O)[C@H]1Cc2nccnc2CN1 95891451 168123223 /nfs/dbraw/zinc/12/32/23/168123223.db2.gz ZAOSFPYNJQHBMJ-SSDOTTSWSA-N 0 0 193.206 -0.336 50 0 ABAARN COC(=O)[C@H]1C[C@@H](O)CCN1 59696493 168123288 /nfs/dbraw/zinc/12/32/88/168123288.db2.gz XYDFSCGFCFYWNY-NTSWFWBYSA-N 0 0 159.185 -0.728 50 0 in-vitro ABAARN COC(=O)[C@H]1CNC(=O)C1 8698451 168123300 /nfs/dbraw/zinc/12/33/00/168123300.db2.gz FJRTVLWHONLTLA-SCSAIBSYSA-N 0 0 143.142 -0.705 50 0 in-vitro ABAARN COC(=O)[C@H]1C[C@@H]1C(=O)OC 33362816 168123331 /nfs/dbraw/zinc/12/33/31/168123331.db2.gz JBVOSZYUSFDYIN-WHFBIAKZSA-N 0 0 158.153 -0.032 50 0 ABAARN COC(=O)[C@H]1CNCCO1 34732642 168123349 /nfs/dbraw/zinc/12/33/49/168123349.db2.gz RTITWBGWTASYEG-RXMQYKEDSA-N 0 0 145.158 -0.852 50 0 in-vitro ABAARN COC(=O)[C@H]1COCCN1 26894977 168123361 /nfs/dbraw/zinc/12/33/61/168123361.db2.gz VVYXIRKYWOEDRA-RXMQYKEDSA-N 0 0 145.158 -0.852 50 0 in-vitro ABAARN COC(=O)[C@H]1COC(C)(C)CN1 44138520 168123385 /nfs/dbraw/zinc/12/33/85/168123385.db2.gz HIOMIOFBGFGDHW-ZCFIWIBFSA-N 0 0 173.212 -0.074 50 0 in-vitro ABAARN COC(=O)[C@H]1COC(C)=N1 21993812 168123407 /nfs/dbraw/zinc/12/34/07/168123407.db2.gz SNYAIJXJIRNCGO-RXMQYKEDSA-N 0 0 143.142 -0.023 50 0 in-vitro ABAARN COC(=O)[C@H]1C[C@H](F)CN1 34212665 168123499 /nfs/dbraw/zinc/12/34/99/168123499.db2.gz PGEIOIOBHIGEMT-CRCLSJGQSA-N 0 0 147.149 -0.141 50 0 ABAARN COC(=O)[C@H]1COC[C@H](O)C1 95938345 168123517 /nfs/dbraw/zinc/12/35/17/168123517.db2.gz TVDGYINOOUKBLT-PHDIDXHHSA-N 0 0 160.169 -0.443 50 0 in-vitro ABAARN COC(=O)[C@H]1NCCC[C@H]1O 14506056 168123994 /nfs/dbraw/zinc/12/39/94/168123994.db2.gz AFGQKANXLJQASF-RITPCOANSA-N 0 0 159.185 -0.728 50 0 in-vitro ABAARN COC(=O)[C@](C)(N)Cn1cccn1 45435325 168124003 /nfs/dbraw/zinc/12/40/03/168124003.db2.gz YKXZYDFKPYYMAA-MRVPVSSYSA-N 0 0 183.211 -0.227 50 0 ABAARN COC(=O)[C@H]1NCCS1 19419056 168124109 /nfs/dbraw/zinc/12/41/09/168124109.db2.gz IEYXUDKJVHYWOM-BYPYZUCNSA-N 0 0 147.199 -0.178 50 0 ABAARN COC(=O)[C@H]1NCCC[C@@H]1O 14506050 168124554 /nfs/dbraw/zinc/12/45/54/168124554.db2.gz AFGQKANXLJQASF-WDSKDSINSA-N 0 0 159.185 -0.728 50 0 in-vitro ABAARN COC(=O)[C@](C)(N)C(C)(C)O 39072953 168124561 /nfs/dbraw/zinc/12/45/61/168124561.db2.gz RHSXSOTVBJLGOV-ZETCQYMHSA-N 0 0 161.201 -0.352 50 0 ABAARN COC(=O)[C@H]1O[C@H]1C(=O)OC 14618968 168124585 /nfs/dbraw/zinc/12/45/85/168124585.db2.gz KAGHUYFLGPUYKE-ZXZARUISSA-N 0 0 160.125 -0.900 50 0 ABAARN COC(=O)[C@H]1O[C@]12CCOC2 84324068 168124609 /nfs/dbraw/zinc/12/46/09/168124609.db2.gz GLSPAUJGXZHULX-VDTYLAMSSA-N 0 0 158.153 -0.283 50 0 in-vitro ABAARN COC(=O)[C@H]1NC[C@@H]2C[C@H]12 196323698 168124683 /nfs/dbraw/zinc/12/46/83/168124683.db2.gz XRILGDCLXWSSHU-ZLUOBGJFSA-N 0 0 141.170 -0.233 50 0 ABAARN COC(=O)[C@H]1NC[C@H]2C[C@H]21 39087298 168124770 /nfs/dbraw/zinc/12/47/70/168124770.db2.gz XRILGDCLXWSSHU-PBXRRBTRSA-N 0 0 141.170 -0.233 50 0 in-vitro ABAARN COC(=O)[C@](C)(O)C(C)=O 4529564 168124849 /nfs/dbraw/zinc/12/48/49/168124849.db2.gz LNOXHAVSBXMUOI-ZCFIWIBFSA-N 0 0 146.142 -0.501 50 0 ABAARN COC(=O)[C@H]1NCCc2nc[nH]c21 95221245 168124852 /nfs/dbraw/zinc/12/48/52/168124852.db2.gz FZPHSUBVENHRPC-ZETCQYMHSA-N 0 0 181.195 -0.231 50 0 in-vitro ABAARN COC(=O)[C@]1(C)CCC(=O)N1 39115639 168125060 /nfs/dbraw/zinc/12/50/60/168125060.db2.gz FAPIFZJXPJMDIK-ZETCQYMHSA-N 0 0 157.169 -0.172 50 0 biogenic ABAARN COC(=O)[C@H]1O[C@@]12CCOC2 84324066 168125068 /nfs/dbraw/zinc/12/50/68/168125068.db2.gz GLSPAUJGXZHULX-IYSWYEEDSA-N 0 0 158.153 -0.283 50 0 in-vitro ABAARN COC(=O)[C@]1(C)CCN1 39072705 168125193 /nfs/dbraw/zinc/12/51/93/168125193.db2.gz NIODENHXVLIKEQ-LURJTMIESA-N 0 0 129.159 -0.089 50 0 ABAARN COC(=O)[C@]1(F)CC[NH2+]C1 72266422 168125204 /nfs/dbraw/zinc/12/52/04/168125204.db2.gz VQPLTCRXZJGCLO-LURJTMIESA-N 0 0 147.149 -0.139 50 0 in-vitro ABAARN COC(=O)[C@]1(C)CO1 4976000 168125304 /nfs/dbraw/zinc/12/53/04/168125304.db2.gz OSYXXQUUGMLSGE-YFKPBYRVSA-N 0 0 116.116 -0.052 50 0 ABAARN COC(=O)[C@]1(N)CCSC1 37459605 168125374 /nfs/dbraw/zinc/12/53/74/168125374.db2.gz OHHUWVUKFNDQPE-LURJTMIESA-N 0 0 161.226 -0.006 50 0 biogenic,in-vitro ABAARN COC(=O)[C@]1(O)CCOC1 70993435 168125469 /nfs/dbraw/zinc/12/54/69/168125469.db2.gz QPRKVXUJICVISB-LURJTMIESA-N 0 0 146.142 -0.689 50 0 in-vitro ABAARN COC(=O)[C@]1(C)COCCN1 95831178 168125738 /nfs/dbraw/zinc/12/57/38/168125738.db2.gz VZLBGQIGWJURGL-ZETCQYMHSA-N 0 0 159.185 -0.462 50 0 in-vitro ABAARN COC(=O)[C@]12C[C@H]1COC2=O 71773959 168125756 /nfs/dbraw/zinc/12/57/56/168125756.db2.gz GLYZNWSIEZCYDE-FFWSUHOLSA-N 0 0 156.137 -0.278 50 0 ABAARN COC(=O)[C@]1(N)CCOC1 74941748 168125833 /nfs/dbraw/zinc/12/58/33/168125833.db2.gz WFJFGIAGOSGWMT-LURJTMIESA-N 0 0 145.158 -0.723 50 0 in-vitro ABAARN COC(=O)c1cc(=O)[nH]n1C 1735006 168125952 /nfs/dbraw/zinc/12/59/52/168125952.db2.gz IYAQFZAPKKWPNU-UHFFFAOYSA-N 0 0 156.141 -0.500 50 0 in-vitro ABAARN COC(=O)c1cc(C(N)=O)n(C)n1 98087289 168126089 /nfs/dbraw/zinc/12/60/89/168126089.db2.gz GVHTUTAPGOWNIV-UHFFFAOYSA-N 0 0 183.167 -0.694 50 0 ABAARN COC(=O)c1c(N)cnn1C 2537772 168126102 /nfs/dbraw/zinc/12/61/02/168126102.db2.gz WMYQZQLKVASMIV-UHFFFAOYSA-N 0 0 155.157 -0.211 50 0 in-vitro ABAARN COC(=O)c1cc(=O)[nH]c(C)n1 15773062 168126260 /nfs/dbraw/zinc/12/62/60/168126260.db2.gz CPLVELXMGCYDLH-UHFFFAOYSA-N 0 0 168.152 -0.135 50 0 ABAARN COC(=O)c1c[nH]c(N)n1 32180621 168126502 /nfs/dbraw/zinc/12/65/02/168126502.db2.gz NDTWFWAWLBGFQI-UHFFFAOYSA-N 0 0 141.130 -0.222 50 0 ABAARN COC(=O)c1cc(=O)[nH]c(N)n1 18152519 168126514 /nfs/dbraw/zinc/12/65/14/168126514.db2.gz DRHLMNDFBCJNGA-UHFFFAOYSA-N 0 0 169.140 -0.861 50 0 ABAARN COC(=O)c1cc(=O)n(C)o1 32298228 168126619 /nfs/dbraw/zinc/12/66/19/168126619.db2.gz SXTMQZLBHCRFQB-UHFFFAOYSA-N 0 0 157.125 -0.235 50 0 in-vitro ABAARN COC(=O)c1c[nH]cc2c(=O)[nH]nc1-2 253398985 168126765 /nfs/dbraw/zinc/12/67/65/168126765.db2.gz 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168127586 /nfs/dbraw/zinc/12/75/86/168127586.db2.gz DBRGFYZSJHOBGU-UHFFFAOYSA-N 0 0 156.145 -0.639 50 0 in-vitro ABAARN COC(=O)c1c(N)ncn1C 95803905 168127588 /nfs/dbraw/zinc/12/75/88/168127588.db2.gz NCLPYUXHVLFESG-UHFFFAOYSA-N 0 0 155.157 -0.211 50 0 in-vitro ABAARN COC(=O)c1c[nH]c(=O)cn1 12417888 168127591 /nfs/dbraw/zinc/12/75/91/168127591.db2.gz VNFXNPFSTYYFCZ-UHFFFAOYSA-N 0 0 154.125 -0.444 50 0 ABAARN COC(=O)c1cc(N)nn1C 8700369 168127771 /nfs/dbraw/zinc/12/77/71/168127771.db2.gz IPYMLHZUKGMYTP-UHFFFAOYSA-N 0 0 155.157 -0.211 50 0 in-vitro ABAARN COC(=O)c1cc(CO)on1 27523103 168128118 /nfs/dbraw/zinc/12/81/18/168128118.db2.gz XUDZZTFUHHYXSE-UHFFFAOYSA-N 0 0 157.125 -0.047 50 0 in-vitro ABAARN COC(=O)c1cc(CO)nn1C 43179081 168128982 /nfs/dbraw/zinc/12/89/82/168128982.db2.gz MZHNDLRCKWKTSU-UHFFFAOYSA-N 0 0 170.168 -0.301 50 0 ABAARN COC(=O)c1cc(N)c[nH]c1=O 95494819 168129095 /nfs/dbraw/zinc/12/90/95/168129095.db2.gz KUHWGRZKQWAPKK-UHFFFAOYSA-N 0 0 168.152 -0.256 50 0 ABAARN 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KRQDYPYRSYZDNN-UHFFFAOYSA-N 0 0 193.162 -0.191 50 0 ABAARN COC(=O)c1ccnc(=O)[nH]1 331877 168130589 /nfs/dbraw/zinc/13/05/89/168130589.db2.gz BJFHABUKRPPLGH-UHFFFAOYSA-N 0 0 154.125 -0.444 50 0 ABAARN COC(=O)c1ccc(C(N)=O)nc1 1581820 168130735 /nfs/dbraw/zinc/13/07/35/168130735.db2.gz XIWOJXMQJJGUDQ-UHFFFAOYSA-N 0 0 180.163 -0.033 50 0 ABAARN COC(=O)c1cc2n(n1)CCNC2=O 72194382 168131096 /nfs/dbraw/zinc/13/10/96/168131096.db2.gz CGSWPPZECJHSON-UHFFFAOYSA-N 0 0 195.178 -0.587 50 0 in-vitro ABAARN COC(=O)c1ccc(=O)n(C)n1 88191183 168131172 /nfs/dbraw/zinc/13/11/72/168131172.db2.gz MLOCOCULIFZPTB-UHFFFAOYSA-N 0 0 168.152 -0.433 50 0 in-vitro ABAARN COC(=O)c1ccc(N)c(=O)[nH]1 95348379 168131838 /nfs/dbraw/zinc/13/18/38/168131838.db2.gz NPYMOWZKMRCPIF-UHFFFAOYSA-N 0 0 168.152 -0.256 50 0 in-vitro ABAARN COC(=O)c1ccc2n[nH]c(=O)n2c1 82164164 168131876 /nfs/dbraw/zinc/13/18/76/168131876.db2.gz DKKCKENBWVQKEO-UHFFFAOYSA-N 0 0 193.162 -0.191 50 0 in-vitro ABAARN COC(=O)c1ccc(N)nn1 21298589 168132924 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COC(=O)c1ccn(CO)n1 2554014 168134914 /nfs/dbraw/zinc/13/49/14/168134914.db2.gz PCSYENHALRROFA-UHFFFAOYSA-N 0 0 156.141 -0.381 50 0 in-vitro ABAARN COC(=O)c1cnnnc1 85221769 168135274 /nfs/dbraw/zinc/13/52/74/168135274.db2.gz DZONTPIFZFRSGP-UHFFFAOYSA-N 0 0 139.114 -0.342 50 0 ABAARN COC(=O)c1cnnn1C 39087321 168135283 /nfs/dbraw/zinc/13/52/83/168135283.db2.gz FYMBUAMMFZJMJG-UHFFFAOYSA-N 0 0 141.130 -0.398 50 0 in-vitro ABAARN COC(=O)c1cnc2nncn2c1N 72220545 168135289 /nfs/dbraw/zinc/13/52/89/168135289.db2.gz LTLFFWDVXVPBLR-UHFFFAOYSA-N 0 0 193.166 -0.507 50 0 ABAARN COC(=O)c1cn(CCO)nn1 72417694 168135416 /nfs/dbraw/zinc/13/54/16/168135416.db2.gz BZIFXELNIDCOLM-UHFFFAOYSA-N 0 0 171.156 -0.943 50 0 in-vitro ABAARN COC(=O)c1cn2c(n1)CNCC2 39114284 168135430 /nfs/dbraw/zinc/13/54/30/168135430.db2.gz AHIJWXPZLFMLRH-UHFFFAOYSA-N 0 0 181.195 -0.227 50 0 ABAARN COC(=O)c1cnc2[nH]ccn2c1=O 100803474 168135464 /nfs/dbraw/zinc/13/54/64/168135464.db2.gz QQWJXJSMCZIQJD-UHFFFAOYSA-N 0 0 193.162 -0.191 50 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67175681 168137165 /nfs/dbraw/zinc/13/71/65/168137165.db2.gz AHZYWSHUYPGVHD-UHFFFAOYSA-N 0 0 178.151 -0.089 50 0 ABAARN COC(=O)c1n[nH]c(C)n1 39087347 168137167 /nfs/dbraw/zinc/13/71/67/168137167.db2.gz NKTKAEHRIFVQBY-UHFFFAOYSA-N 0 0 141.130 -0.100 50 0 ABAARN COC(=O)c1nc2n(n1)CCCN2 47843929 168137244 /nfs/dbraw/zinc/13/72/44/168137244.db2.gz PMZDTUQFJNEQNX-UHFFFAOYSA-N 0 0 182.183 -0.120 50 0 in-vitro ABAARN COC(=O)c1n[nH]cc1N 5686979 168137582 /nfs/dbraw/zinc/13/75/82/168137582.db2.gz UYWFTIKDUFKYJS-UHFFFAOYSA-N 0 0 141.130 -0.222 50 0 in-vitro ABAARN COC(=O)c1ncc(=O)[nH]c1N 88189370 168137648 /nfs/dbraw/zinc/13/76/48/168137648.db2.gz JYUKXBXGBDQLMK-UHFFFAOYSA-N 0 0 169.140 -0.861 50 0 in-vitro ABAARN COC(=O)c1ncc[nH]c1=O 4202913 168137680 /nfs/dbraw/zinc/13/76/80/168137680.db2.gz YVUBNSIFWJGXBQ-UHFFFAOYSA-N 0 0 154.125 -0.444 50 0 in-vitro ABAARN COC(=O)c1nc[nH]c1CO 6482598 168137729 /nfs/dbraw/zinc/13/77/29/168137729.db2.gz RRNBWPNDHRAYBV-UHFFFAOYSA-N 0 0 156.141 -0.311 50 0 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COCCOCCOC1OCCO1 2539639 168170604 /nfs/dbraw/zinc/17/06/04/168170604.db2.gz SOFPQQBEKFKYNC-UHFFFAOYSA-N 0 0 192.211 -0.004 50 0 in-vitro ABAARN COCCNc1nc(=O)cc(N)[nH]1 40162993 168170700 /nfs/dbraw/zinc/17/07/00/168170700.db2.gz VGZCVBMNQVCJER-UHFFFAOYSA-N 0 0 184.199 -0.590 50 0 ABAARN COCCS(=O)(=O)NC1CC1 36181236 168171416 /nfs/dbraw/zinc/17/14/16/168171416.db2.gz AUPIPLDWEQXKLC-UHFFFAOYSA-N 0 0 179.241 -0.285 50 0 ABAARN COCCON 36155313 168171787 /nfs/dbraw/zinc/17/17/87/168171787.db2.gz KVGGSRKAJYWCQS-UHFFFAOYSA-N 0 0 91.110 -0.477 50 0 ABAARN COCCO[C@H]1CCS(=O)(=O)C1 4785546 168171891 /nfs/dbraw/zinc/17/18/91/168171891.db2.gz CCBTUSIGHLKOKD-ZETCQYMHSA-N 0 0 194.252 -0.164 50 0 ABAARN COCCO[C@@H]1CCS(=O)(=O)C1 3163152 168172139 /nfs/dbraw/zinc/17/21/39/168172139.db2.gz CCBTUSIGHLKOKD-SSDOTTSWSA-N 0 0 194.252 -0.164 50 0 ABAARN COCC[C@@H](N)C(=O)OC 52786568 168172890 /nfs/dbraw/zinc/17/28/90/168172890.db2.gz HAHAXWOXUNSINQ-RXMQYKEDSA-N 0 0 147.174 -0.477 50 0 in-vitro ABAARN COCC[C@@H]([NH3+])C(=O)[O-] 2036816 168173368 /nfs/dbraw/zinc/17/33/68/168173368.db2.gz KFHRMMHGGBCRIV-SCSAIBSYSA-N 0 0 133.147 -0.565 50 0 in-vitro ABAARN COCC[C@@](C)([NH3+])C(=O)[O-] 39072873 168173922 /nfs/dbraw/zinc/17/39/22/168173922.db2.gz WOTCLVZZFBUGGO-ZCFIWIBFSA-N 0 0 147.174 -0.175 50 0 ABAARN COCCc1n[nH]c(=S)n1N 8400888 168174424 /nfs/dbraw/zinc/17/44/24/168174424.db2.gz XSLYMKNSHHRTED-UHFFFAOYSA-N 0 0 174.229 -0.157 50 0 in-vitro ABAARN COCCc1nc(CN)no1 19091080 168174517 /nfs/dbraw/zinc/17/45/17/168174517.db2.gz WVLDDGILNJNXDE-UHFFFAOYSA-N 0 0 157.173 -0.283 50 0 ABAARN COCC[C@](C)([NH3+])C(=O)[O-] 45020640 168174659 /nfs/dbraw/zinc/17/46/59/168174659.db2.gz WOTCLVZZFBUGGO-LURJTMIESA-N 0 0 147.174 -0.175 50 0 ABAARN COCC[C@H](N)C(=O)OC 52786567 168175303 /nfs/dbraw/zinc/17/53/03/168175303.db2.gz HAHAXWOXUNSINQ-YFKPBYRVSA-N 0 0 147.174 -0.477 50 0 in-vitro ABAARN COCC[C@H]([NH3+])C(=O)[O-] 1699922 168175480 /nfs/dbraw/zinc/17/54/80/168175480.db2.gz KFHRMMHGGBCRIV-BYPYZUCNSA-N 0 0 133.147 -0.565 50 0 in-vitro ABAARN COCCc1cnc[nH]c1=O 85396690 168175558 /nfs/dbraw/zinc/17/55/58/168175558.db2.gz JAYPWUBNAFBADA-UHFFFAOYSA-N 0 0 154.169 -0.041 50 0 ABAARN COCCc1nc(N)cc(=O)[nH]1 48873308 168175709 /nfs/dbraw/zinc/17/57/09/168175709.db2.gz BEHVYUOSYSFZAU-UHFFFAOYSA-N 0 0 169.184 -0.459 50 0 in-vitro ABAARN COCN[C@@H]([NH3+])CCC(=O)[O-] 19328352 168176503 /nfs/dbraw/zinc/17/65/03/168176503.db2.gz PFOQSRZQXZJJOB-RXMQYKEDSA-N 0 0 162.189 -0.671 50 0 ABAARN COCCc1nnc(CN)o1 43830473 168176706 /nfs/dbraw/zinc/17/67/06/168176706.db2.gz HHNRMUIGCFPJMV-UHFFFAOYSA-N 0 0 157.173 -0.283 50 0 ABAARN COCCn1nnc2c1CCNC2 85004602 168176764 /nfs/dbraw/zinc/17/67/64/168176764.db2.gz GNMSTEOVIGIVCR-UHFFFAOYSA-N 0 0 182.227 -0.430 50 0 in-vitro ABAARN COCCc1noc(CN)n1 21953337 168176776 /nfs/dbraw/zinc/17/67/76/168176776.db2.gz VBTBHNJQCHTJIQ-UHFFFAOYSA-N 0 0 157.173 -0.283 50 0 in-vitro ABAARN COCN[C@H]([NH3+])CCC(=O)[O-] 19328349 168176788 /nfs/dbraw/zinc/17/67/88/168176788.db2.gz PFOQSRZQXZJJOB-YFKPBYRVSA-N 0 0 162.189 -0.671 50 0 ABAARN COCCc1nnc(N)o1 43830626 168176996 /nfs/dbraw/zinc/17/69/96/168176996.db2.gz NOHAGGWBLILEEG-UHFFFAOYSA-N 0 0 143.146 -0.159 50 0 in-vitro ABAARN COCCn1cnc(N)n1 37730065 168177140 /nfs/dbraw/zinc/17/71/40/168177140.db2.gz KGXLOABRHVRKCZ-UHFFFAOYSA-N 0 0 142.162 -0.493 50 0 ABAARN COCN1CCN(COC)C1=O 1666714 168177349 /nfs/dbraw/zinc/17/73/49/168177349.db2.gz CNZVQCYTFMIBMO-UHFFFAOYSA-N 0 0 174.200 -0.068 50 0 ABAARN COCO[C@@H](C)CO 34638609 168178565 /nfs/dbraw/zinc/17/85/65/168178565.db2.gz YNDXFEKPXUXDQS-YFKPBYRVSA-N 0 0 120.148 -0.012 50 0 ABAARN COC[C@@H](C(=O)[O-])[NH+](C)C 36466213 168179238 /nfs/dbraw/zinc/17/92/38/168179238.db2.gz NLPSBXAUFDUXAQ-YFKPBYRVSA-N 0 0 147.174 -0.352 50 0 ABAARN COCON 34274601 168179278 /nfs/dbraw/zinc/17/92/78/168179278.db2.gz KNKQULAEBFLAFX-UHFFFAOYSA-N 0 0 77.083 -0.519 50 0 ABAARN COCO[C@H](C)CO 21984840 168179335 /nfs/dbraw/zinc/17/93/35/168179335.db2.gz YNDXFEKPXUXDQS-RXMQYKEDSA-N 0 0 120.148 -0.012 50 0 in-vitro ABAARN COCOCCO 2037783 168179486 /nfs/dbraw/zinc/17/94/86/168179486.db2.gz INFFATMFXZFLAO-UHFFFAOYSA-N 0 0 106.121 -0.401 50 0 ABAARN COC[C@@H](C)[NH2+]CC(=O)[O-] 20376348 168180766 /nfs/dbraw/zinc/18/07/66/168180766.db2.gz UUQPODMPZRZKGK-RXMQYKEDSA-N 0 0 147.174 -0.305 50 0 ABAARN COC[C@@H](C)NC(N)=S 3308253 168180769 /nfs/dbraw/zinc/18/07/69/168180769.db2.gz JRWFGTPIMXJGFR-SCSAIBSYSA-N 0 0 148.231 -0.146 50 0 in-vitro ABAARN COC[C@@H](C)NC(=S)NN 3276834 168181042 /nfs/dbraw/zinc/18/10/42/168181042.db2.gz JIMFBCYLGCKKOS-SCSAIBSYSA-N 0 0 163.246 -0.641 50 0 in-vitro ABAARN COC[C@@H](C)NC(N)=O 2656367 168181956 /nfs/dbraw/zinc/18/19/56/168181956.db2.gz LWKISYQIMODBPM-SCSAIBSYSA-N 0 0 132.163 -0.310 50 0 in-vitro ABAARN COC[C@@H](C)S(N)(=O)=O 53199958 168182679 /nfs/dbraw/zinc/18/26/79/168182679.db2.gz HZVYKFOIYCUEGP-SCSAIBSYSA-N 0 0 153.203 -0.690 50 0 in-vitro ABAARN COC[C@@H]([NH2+]C1CC1)C(=O)[O-] 45507022 168182709 /nfs/dbraw/zinc/18/27/09/168182709.db2.gz NDSISQWHOFQZQD-ZCFIWIBFSA-N 0 0 159.185 -0.162 50 0 ABAARN COC[C@@H](O)CN1CCOCC1 25559110 168182752 /nfs/dbraw/zinc/18/27/52/168182752.db2.gz DLSNTVMQVUYYRE-QMMMGPOBSA-N 0 0 175.228 -0.674 50 0 in-vitro ABAARN COC[C@@H]([NH3+])C(=O)[O-] 1691081 168183164 /nfs/dbraw/zinc/18/31/64/168183164.db2.gz KNTFCRCCPLEUQZ-GSVOUGTGSA-N 0 0 119.120 -0.955 50 0 in-vitro,metabolite ABAARN COC[C@@H](CC(=O)OC)C(=O)OC 2167442 168183445 /nfs/dbraw/zinc/18/34/45/168183445.db2.gz HYPQWVMAJDZMLL-ZCFIWIBFSA-N 0 0 190.195 -0.015 50 0 ABAARN COC[C@@H](N)C(=O)OC 34194785 168183570 /nfs/dbraw/zinc/18/35/70/168183570.db2.gz YDZUJIKUFFJJBR-SCSAIBSYSA-N 0 0 133.147 -0.867 50 0 biogenic,in-vitro ABAARN COC[C@@H](O)CF 2540328 168183645 /nfs/dbraw/zinc/18/36/45/168183645.db2.gz NTOZUEOZUOBUTO-BYPYZUCNSA-N 0 0 108.112 -0.037 50 0 ABAARN COC[C@@H](O)C(=O)OC 86521083 168183797 /nfs/dbraw/zinc/18/37/97/168183797.db2.gz RDTIMTCYHCPDEM-SCSAIBSYSA-N 0 0 134.131 -0.833 50 0 in-vitro ABAARN COC[C@@](C)(N)C(=O)OC 39072874 168184470 /nfs/dbraw/zinc/18/44/70/168184470.db2.gz DCTDZOZFFDUTRP-ZCFIWIBFSA-N 0 0 147.174 -0.477 50 0 biogenic,in-vitro ABAARN COC[C@@]1(C)O[C@H]1C(=O)OC 59442586 168184900 /nfs/dbraw/zinc/18/49/00/168184900.db2.gz HSCSWTWSKBOGJJ-CAHLUQPWSA-N 0 0 160.169 -0.037 50 0 ABAARN COC[C@@H]1C[NH2+]CCO1 34410861 168185017 /nfs/dbraw/zinc/18/50/17/168185017.db2.gz ZPELJYYPPKJKBE-LURJTMIESA-N 0 0 131.175 -0.379 50 0 in-vitro ABAARN COC[C@@H](O)[C@H](O)COC 2555242 168185078 /nfs/dbraw/zinc/18/50/78/168185078.db2.gz QPXJVYUZWDGUBO-PHDIDXHHSA-N 0 0 150.174 -0.999 50 0 ABAARN COC[C@@]1(C(=O)[O-])CCC[NH2+]1 160588965 168185146 /nfs/dbraw/zinc/18/51/46/168185146.db2.gz QUQIHHCEASFDHL-SSDOTTSWSA-N 0 0 159.185 -0.160 50 0 in-vitro ABAARN COC[C@@H]1CCCN1N 86040405 168185200 /nfs/dbraw/zinc/18/52/00/168185200.db2.gz BWSIKGOGLDNQBZ-LURJTMIESA-N 0 0 130.191 -0.029 50 0 in-vitro ABAARN COC[C@@](C)(O)C(=O)OC 53199932 168185211 /nfs/dbraw/zinc/18/52/11/168185211.db2.gz VOTPXWASQHYOEG-ZCFIWIBFSA-N 0 0 148.158 -0.443 50 0 in-vitro ABAARN COC[C@@]1(C(=O)OC)CCCN1 91691912 168185212 /nfs/dbraw/zinc/18/52/12/168185212.db2.gz RVBGFGVDYSIISD-MRVPVSSYSA-N 0 0 173.212 -0.072 50 0 ABAARN COC[C@@]1(CO)C(=O)C2CCN1CC2 68199948 168185261 /nfs/dbraw/zinc/18/52/61/168185261.db2.gz BGBNULCRKBVAKL-JTQLQIEISA-N 0 0 199.250 -0.341 50 0 investigational ABAARN COC[C@@](C)([NH3+])C(=O)[O-] 32240800 168185499 /nfs/dbraw/zinc/18/54/99/168185499.db2.gz POCBCUUEAYQHQO-RXMQYKEDSA-N 0 0 133.147 -0.565 50 0 biogenic ABAARN COC[C@@]1(C)O[C@@H]1C(=O)OC 59442588 168185679 /nfs/dbraw/zinc/18/56/79/168185679.db2.gz HSCSWTWSKBOGJJ-IYSWYEEDSA-N 0 0 160.169 -0.037 50 0 ABAARN COC[C@@H](O)Cn1cncn1 68891422 168185947 /nfs/dbraw/zinc/18/59/47/168185947.db2.gz KVTJWIRARMEXAM-LURJTMIESA-N 0 0 157.173 -0.715 50 0 in-vitro ABAARN COC[C@@]1(C)NC(=O)NC1=O 53172795 168186123 /nfs/dbraw/zinc/18/61/23/168186123.db2.gz SKKYNGSKQXMIQR-ZCFIWIBFSA-N 0 0 158.157 -0.769 50 0 in-vitro ABAARN COC[C@@H]1COCC[NH2+]1 67172976 168186223 /nfs/dbraw/zinc/18/62/23/168186223.db2.gz JSKYPBXAHHTFRT-ZCFIWIBFSA-N 0 0 131.175 -0.379 50 0 in-vitro ABAARN COC[C@H](C)NC(N)=O 2656366 168186629 /nfs/dbraw/zinc/18/66/29/168186629.db2.gz LWKISYQIMODBPM-BYPYZUCNSA-N 0 0 132.163 -0.310 50 0 in-vitro ABAARN COC[C@H](C)NC(=S)NN 3276832 168187354 /nfs/dbraw/zinc/18/73/54/168187354.db2.gz JIMFBCYLGCKKOS-BYPYZUCNSA-N 0 0 163.246 -0.641 50 0 in-vitro ABAARN COC[C@H](C)NC(N)=S 3308252 168188381 /nfs/dbraw/zinc/18/83/81/168188381.db2.gz JRWFGTPIMXJGFR-BYPYZUCNSA-N 0 0 148.231 -0.146 50 0 in-vitro ABAARN COC[C@H](CC(=O)OC)C(=O)OC 2167444 168189213 /nfs/dbraw/zinc/18/92/13/168189213.db2.gz HYPQWVMAJDZMLL-LURJTMIESA-N 0 0 190.195 -0.015 50 0 ABAARN COC[C@H]([NH3+])CC(=O)[O-] 90555900 168189217 /nfs/dbraw/zinc/18/92/17/168189217.db2.gz YDUMIOQVLFELGB-SCSAIBSYSA-N 0 0 133.147 -0.565 50 0 ABAARN COC[C@H](C)[NH2+]CC(=O)[O-] 20376351 168190169 /nfs/dbraw/zinc/19/01/69/168190169.db2.gz UUQPODMPZRZKGK-YFKPBYRVSA-N 0 0 147.174 -0.305 50 0 ABAARN COC[C@H]([NH3+])C(=O)[O-] 2043994 168190296 /nfs/dbraw/zinc/19/02/96/168190296.db2.gz KNTFCRCCPLEUQZ-VKHMYHEASA-N 0 0 119.120 -0.955 50 0 in-vitro,metabolite ABAARN COC[C@H](N)C(=O)OC 34194783 168190402 /nfs/dbraw/zinc/19/04/02/168190402.db2.gz YDZUJIKUFFJJBR-BYPYZUCNSA-N 0 0 133.147 -0.867 50 0 biogenic,in-vitro ABAARN COC[C@H](C)S(N)(=O)=O 53199957 168190468 /nfs/dbraw/zinc/19/04/68/168190468.db2.gz HZVYKFOIYCUEGP-BYPYZUCNSA-N 0 0 153.203 -0.690 50 0 in-vitro ABAARN COC[C@H]1CCCN1N 86040441 168190657 /nfs/dbraw/zinc/19/06/57/168190657.db2.gz BWSIKGOGLDNQBZ-ZCFIWIBFSA-N 0 0 130.191 -0.029 50 0 in-vitro ABAARN COC[C@H](O)C(=O)OC 86521081 168191195 /nfs/dbraw/zinc/19/11/95/168191195.db2.gz RDTIMTCYHCPDEM-BYPYZUCNSA-N 0 0 134.131 -0.833 50 0 in-vitro ABAARN COC[C@H]([NH2+]C1CC1)C(=O)[O-] 45507020 168191783 /nfs/dbraw/zinc/19/17/83/168191783.db2.gz NDSISQWHOFQZQD-LURJTMIESA-N 0 0 159.185 -0.162 50 0 ABAARN COC[C@H](O)[C@@H](O)COC 2555243 168191879 /nfs/dbraw/zinc/19/18/79/168191879.db2.gz QPXJVYUZWDGUBO-WDSKDSINSA-N 0 0 150.174 -0.999 50 0 ABAARN COC[C@H](O)Cn1cncn1 68891421 168191926 /nfs/dbraw/zinc/19/19/26/168191926.db2.gz KVTJWIRARMEXAM-ZCFIWIBFSA-N 0 0 157.173 -0.715 50 0 in-vitro ABAARN COC[C@H](O)CN1CCOCC1 25559114 168192029 /nfs/dbraw/zinc/19/20/29/168192029.db2.gz DLSNTVMQVUYYRE-MRVPVSSYSA-N 0 0 175.228 -0.674 50 0 in-vitro ABAARN COC[C@H](O)CF 95889619 168192061 /nfs/dbraw/zinc/19/20/61/168192061.db2.gz NTOZUEOZUOBUTO-SCSAIBSYSA-N 0 0 108.112 -0.037 50 0 ABAARN COCc1c(C=O)nnn1C 62298715 168192523 /nfs/dbraw/zinc/19/25/23/168192523.db2.gz HFODPHAKXWHCBV-UHFFFAOYSA-N 0 0 155.157 -0.226 50 0 ABAARN COC[C@]1(C(=O)[O-])CCC[NH2+]1 160588831 168192554 /nfs/dbraw/zinc/19/25/54/168192554.db2.gz QUQIHHCEASFDHL-ZETCQYMHSA-N 0 0 159.185 -0.160 50 0 in-vitro ABAARN COC[C@]1(CO)C(=O)C2CCN1CC2 68199944 168192639 /nfs/dbraw/zinc/19/26/39/168192639.db2.gz BGBNULCRKBVAKL-SNVBAGLBSA-N 0 0 199.250 -0.341 50 0 investigational ABAARN COCc1cc(=O)[nH]cn1 34267503 168192662 /nfs/dbraw/zinc/19/26/62/168192662.db2.gz TUWLYFAEAPMOJS-UHFFFAOYSA-N 0 0 140.142 -0.084 50 0 ABAARN COC[C@]1(C)NC(=O)NC1=O 53172793 168192686 /nfs/dbraw/zinc/19/26/86/168192686.db2.gz SKKYNGSKQXMIQR-LURJTMIESA-N 0 0 158.157 -0.769 50 0 in-vitro ABAARN COCc1cc(C(N)=O)no1 85222241 168192970 /nfs/dbraw/zinc/19/29/70/168192970.db2.gz XJISISZPFKFZEU-UHFFFAOYSA-N 0 0 156.141 -0.080 50 0 in-vitro ABAARN COC[C@](C)(O)C(=O)OC 53199933 168193116 /nfs/dbraw/zinc/19/31/16/168193116.db2.gz VOTPXWASQHYOEG-LURJTMIESA-N 0 0 148.158 -0.443 50 0 in-vitro ABAARN COC[C@](C)(N)C(=O)OC 45506733 168193118 /nfs/dbraw/zinc/19/31/18/168193118.db2.gz DCTDZOZFFDUTRP-LURJTMIESA-N 0 0 147.174 -0.477 50 0 biogenic,in-vitro ABAARN COCc1cc(=O)[nH]c(NN)n1 38700824 168193321 /nfs/dbraw/zinc/19/33/21/168193321.db2.gz BVYDZIDHXDONCH-UHFFFAOYSA-N 0 0 170.172 -0.798 50 0 ABAARN COC[C@]1(C)O[C@H]1C(=O)OC 59442585 168193363 /nfs/dbraw/zinc/19/33/63/168193363.db2.gz HSCSWTWSKBOGJJ-FSPLSTOPSA-N 0 0 160.169 -0.037 50 0 ABAARN COC[C@]1(C)O[C@@H]1C(=O)OC 59442587 168193372 /nfs/dbraw/zinc/19/33/72/168193372.db2.gz HSCSWTWSKBOGJJ-VDTYLAMSSA-N 0 0 160.169 -0.037 50 0 ABAARN COCc1[n-][nH]c(=O)c1CC[NH3+] 12404872 168193375 /nfs/dbraw/zinc/19/33/75/168193375.db2.gz AIVXXHCTAXATSM-UHFFFAOYSA-N 0 0 171.200 -0.649 50 0 ABAARN COCc1c[nH]c(=O)[nH]c1=O 334157 168193572 /nfs/dbraw/zinc/19/35/72/168193572.db2.gz RZEXJHGIEXQMTI-UHFFFAOYSA-N 0 0 156.141 -0.790 50 0 ABAARN COCc1cc(=O)[nH]c(NCCO)n1 67172918 168193587 /nfs/dbraw/zinc/19/35/87/168193587.db2.gz QIIARSDJMJWGIE-UHFFFAOYSA-N 0 0 199.210 -0.680 50 0 ABAARN COCc1cc(=O)[nH]c(N)n1 18120009 168193652 /nfs/dbraw/zinc/19/36/52/168193652.db2.gz BHDHPZYIHHIUDC-UHFFFAOYSA-N 0 0 155.157 -0.502 50 0 ABAARN COC[C@](C)([NH3+])C(=O)[O-] 32240803 168193754 /nfs/dbraw/zinc/19/37/54/168193754.db2.gz POCBCUUEAYQHQO-YFKPBYRVSA-N 0 0 133.147 -0.565 50 0 biogenic ABAARN COCc1cc(=O)n2nc(N)[nH]c2n1 100235272 168193804 /nfs/dbraw/zinc/19/38/04/168193804.db2.gz FMQZZQGDXRFANM-UHFFFAOYSA-N 0 0 195.182 -0.854 50 0 ABAARN COCc1cc(=O)[nH]c(CO)n1 62701767 168193826 /nfs/dbraw/zinc/19/38/26/168193826.db2.gz JNVJKVBDDYJGTG-UHFFFAOYSA-N 0 0 170.168 -0.591 50 0 ABAARN COCc1nc(-c2nonc2N)no1 6658047 168195807 /nfs/dbraw/zinc/19/58/07/168195807.db2.gz PBXJHEUODYQVLS-UHFFFAOYSA-N 0 0 197.154 -0.152 50 0 ABAARN COCc1nc([C@H]2COCCN2)no1 95348404 168195823 /nfs/dbraw/zinc/19/58/23/168195823.db2.gz NJWNVVRSMMKEBY-ZCFIWIBFSA-N 0 0 199.210 -0.123 50 0 in-vitro ABAARN COCc1nc[nH]n1 42384173 168195830 /nfs/dbraw/zinc/19/58/30/168195830.db2.gz YWXPPKJKSSLZOD-UHFFFAOYSA-N 0 0 113.120 -0.049 50 0 in-vitro ABAARN COCc1nnc(CN)o1 43830477 168196218 /nfs/dbraw/zinc/19/62/18/168196218.db2.gz VQGJOSWJOODNCH-UHFFFAOYSA-N 0 0 143.146 -0.325 50 0 ABAARN COCc1nc([C@@H]2COCCN2)no1 95348403 168196262 /nfs/dbraw/zinc/19/62/62/168196262.db2.gz NJWNVVRSMMKEBY-LURJTMIESA-N 0 0 199.210 -0.123 50 0 in-vitro ABAARN COCc1nccc(=O)[nH]1 34267452 168196283 /nfs/dbraw/zinc/19/62/83/168196283.db2.gz BWTHMJYOWBVUDA-UHFFFAOYSA-N 0 0 140.142 -0.084 50 0 ABAARN COCc1nc(CN)no1 16944101 168196324 /nfs/dbraw/zinc/19/63/24/168196324.db2.gz FRXKNDQQHJFIIM-UHFFFAOYSA-N 0 0 143.146 -0.325 50 0 in-vitro ABAARN COCc1nnc(N)o1 19396980 168196348 /nfs/dbraw/zinc/19/63/48/168196348.db2.gz PCSCBXATDIODSV-UHFFFAOYSA-N 0 0 129.119 -0.202 50 0 in-vitro ABAARN COCc1nc(N)n[nH]1 3723194 168196373 /nfs/dbraw/zinc/19/63/73/168196373.db2.gz HYLMHQTVTUXWRX-UHFFFAOYSA-N 0 0 128.135 -0.467 50 0 in-vitro ABAARN COCc1nc(O)cc(=O)[nH]1 82473664 168196381 /nfs/dbraw/zinc/19/63/81/168196381.db2.gz AVELSBXWALYUPN-UHFFFAOYSA-N 0 0 156.141 -0.378 50 0 ABAARN COCC1N=NC(=S)N1N 6004221 168196552 /nfs/dbraw/zinc/19/65/52/168196552.db2.gz SEAKEZRPLBHURI-UHFFFAOYSA-N 0 0 160.202 -0.573 50 0 ABAARN COCc1nnc(COC)n1N 2511151 168196597 /nfs/dbraw/zinc/19/65/97/168196597.db2.gz QMTIGFLCQANSAT-UHFFFAOYSA-N 0 0 172.188 -0.715 50 0 ABAARN COCc1nc(N)no1 49584899 168197211 /nfs/dbraw/zinc/19/72/11/168197211.db2.gz OOUORMCQSPGAQB-UHFFFAOYSA-N 0 0 129.119 -0.202 50 0 in-vitro ABAARN COCn1cnc(N)n1 15635457 168197614 /nfs/dbraw/zinc/19/76/14/168197614.db2.gz DEVALVYCKJZHRY-UHFFFAOYSA-N 0 0 128.135 -0.536 50 0 in-vitro ABAARN COCc1nnc2n1CCNC2 53709769 168197952 /nfs/dbraw/zinc/19/79/52/168197952.db2.gz UXCQCUUVOJRITH-UHFFFAOYSA-N 0 0 168.200 -0.472 50 0 ABAARN COCc1noc(CN)n1 19090825 168198018 /nfs/dbraw/zinc/19/80/18/168198018.db2.gz GVMRQEDXKZKKPX-UHFFFAOYSA-N 0 0 143.146 -0.325 50 0 in-vitro ABAARN CON(C(C)=O)C(C)=O 388475 168198094 /nfs/dbraw/zinc/19/80/94/168198094.db2.gz HWZKQIRJZPOEQF-UHFFFAOYSA-N 0 0 131.131 -0.057 50 0 in-vitro ABAARN CON(C)C(=O)C(C)=O 21986919 168198124 /nfs/dbraw/zinc/19/81/24/168198124.db2.gz KYWNYNLFHKXQKJ-UHFFFAOYSA-N 0 0 131.131 -0.405 50 0 ABAARN CON(C)C(=O)CN1CCCC1=O 70153703 168198402 /nfs/dbraw/zinc/19/84/02/168198402.db2.gz BTOQQJQNYUDOHR-UHFFFAOYSA-N 0 0 186.211 -0.371 50 0 in-vitro ABAARN COCc1noc(N)n1 52708835 168198418 /nfs/dbraw/zinc/19/84/18/168198418.db2.gz JABBATSLQZTQHA-UHFFFAOYSA-N 0 0 129.119 -0.202 50 0 ABAARN CON(C)C(=O)C1=COCCO1 62580094 168198635 /nfs/dbraw/zinc/19/86/35/168198635.db2.gz YMYGRBWVVGLKGX-UHFFFAOYSA-N 0 0 173.168 -0.106 50 0 ABAARN CON(C)C(=O)CF 36455680 168198978 /nfs/dbraw/zinc/19/89/78/168198978.db2.gz GZDGUPMUKOMHGS-UHFFFAOYSA-N 0 0 121.111 -0.024 50 0 ABAARN COCn1nc(Cl)nc1C(N)=O 242522179 168199051 /nfs/dbraw/zinc/19/90/51/168199051.db2.gz IKONRECKVKXBKP-UHFFFAOYSA-N 0 0 190.590 -0.366 50 0 ABAARN CON(C)C(=O)C(=O)N(C)OC 2581603 168199241 /nfs/dbraw/zinc/19/92/41/168199241.db2.gz OXSWGKZLVLVHIS-UHFFFAOYSA-N 0 0 176.172 -0.974 50 0 in-vitro ABAARN COCn1cc(C=O)nn1 67425346 168199324 /nfs/dbraw/zinc/19/93/24/168199324.db2.gz LVFDJMKABUVNGL-UHFFFAOYSA-N 0 0 141.130 -0.306 50 0 in-vitro ABAARN CON(C)C(=O)[C@H]1CC=CC[NH2+]1 242548704 168199629 /nfs/dbraw/zinc/19/96/29/168199629.db2.gz LTZKAHQXQTVTPG-SSDOTTSWSA-N 0 0 170.212 -0.076 50 0 ABAARN CON(C)C(=O)[C@H](C)[NH3+] 40859532 168200045 /nfs/dbraw/zinc/20/00/45/168200045.db2.gz FYYCIUWVKMXBFH-BYPYZUCNSA-N 0 0 132.163 -0.647 50 0 in-vitro ABAARN CON(C)C(=O)[C@@H]1COCCO1 70154775 168200346 /nfs/dbraw/zinc/20/03/46/168200346.db2.gz KHGAHEVTGMUNDD-LURJTMIESA-N 0 0 175.184 -0.578 50 0 in-vitro ABAARN CON(C)C=O 21304109 168200387 /nfs/dbraw/zinc/20/03/87/168200387.db2.gz WHWRXFLOPJUZDK-UHFFFAOYSA-N 0 0 89.094 -0.364 50 0 in-vitro ABAARN CON(C)C(=O)[C@H]1COCCO1 70154777 168200606 /nfs/dbraw/zinc/20/06/06/168200606.db2.gz KHGAHEVTGMUNDD-ZCFIWIBFSA-N 0 0 175.184 -0.578 50 0 in-vitro ABAARN CON=c1c(=O)c2ccccc2c1=O 3129964 168200818 /nfs/dbraw/zinc/20/08/18/168200818.db2.gz QRJTXUNKAYTDFO-UHFFFAOYSA-N 0 0 189.170 -0.102 50 0 ABAARN CON1CCC(C(N)=O)CC1 104545794 168201041 /nfs/dbraw/zinc/20/10/41/168201041.db2.gz FYGWUXSURKPJEK-UHFFFAOYSA-N 0 0 158.201 -0.255 50 0 ABAARN CONC(C)=O 1611325 168202060 /nfs/dbraw/zinc/20/20/60/168202060.db2.gz SOZXKDHEWJXRKV-UHFFFAOYSA-N 0 0 89.094 -0.316 50 0 in-vitro ABAARN CONC(N)=O 4797440 168202211 /nfs/dbraw/zinc/20/22/11/168202211.db2.gz JOHLTMWXHJLNDE-UHFFFAOYSA-N 0 0 90.082 -0.784 50 0 ABAARN CO[C@@H](C[NH3+])C(=O)[O-] 78684453 168203830 /nfs/dbraw/zinc/20/38/30/168203830.db2.gz NVUIQQXPQNPDCU-VKHMYHEASA-N 0 0 119.120 -0.955 50 0 ABAARN CO[C@@H](C)n1cc(F)c(=O)[nH]c1=O 76959 168203911 /nfs/dbraw/zinc/20/39/11/168203911.db2.gz LNNNNWRQMFVYSZ-BYPYZUCNSA-N 0 0 188.158 -0.159 50 0 biogenic ABAARN CO[C@@H](C[NH3+])CC(=O)[O-] 84230420 168204024 /nfs/dbraw/zinc/20/40/24/168204024.db2.gz KDDFWVJBNGUBLI-SCSAIBSYSA-N 0 0 133.147 -0.565 50 0 ABAARN CO[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 1700277 168204773 /nfs/dbraw/zinc/20/47/73/168204773.db2.gz FYCWLJLGIAUCCL-IUYQGCFVSA-N 0 0 133.147 -0.567 50 0 in-vitro ABAARN CO[C@@H]1C=CS(=O)(=O)C1 5356664 168205522 /nfs/dbraw/zinc/20/55/22/168205522.db2.gz BNKIBHSQTLZZFQ-RXMQYKEDSA-N 0 0 148.183 -0.057 50 0 ABAARN COc1cnc[nH]c1=O 85345462 168205569 /nfs/dbraw/zinc/20/55/69/168205569.db2.gz HIEZROSILNNWQP-SCSAIBSYSA-N 0 0 126.115 -0.359 50 0 ABAARN CO[C@@H]1CCCN(N)C1 66339290 168205980 /nfs/dbraw/zinc/20/59/80/168205980.db2.gz JPRZNBBLIHJKQT-ZCFIWIBFSA-N 0 0 130.191 -0.029 50 0 ABAARN CO[C@@H]1CCC(=O)N1 5998163 168206401 /nfs/dbraw/zinc/20/64/01/168206401.db2.gz VULIHENHKGDFAB-RXMQYKEDSA-N 0 0 115.132 -0.131 50 0 endogenous,in-man ABAARN CO[C@@H]1CCCNC1=O 40448238 168206491 /nfs/dbraw/zinc/20/64/91/168206491.db2.gz KCQXYISBJUBSAD-RXMQYKEDSA-N 0 0 129.159 -0.089 50 0 in-vitro ABAARN CO[C@@H]1CCS(=O)(=O)C1 5210214 168207720 /nfs/dbraw/zinc/20/77/20/168207720.db2.gz FUGUKLMWKCDKJU-RXMQYKEDSA-N 0 0 150.199 -0.180 50 0 in-vitro ABAARN CO[C@@H]1CC[NH2+][C@@H](C(=O)[O-])C1 14506097 168208041 /nfs/dbraw/zinc/20/80/41/168208041.db2.gz ABGLVXROVAEWNL-PHDIDXHHSA-N 0 0 159.185 -0.162 50 0 in-vitro ABAARN CO[C@@H]1CCS(=O)(=O)NC1 21998505 168208813 /nfs/dbraw/zinc/20/88/13/168208813.db2.gz AMLIXPDGKIFUPY-RXMQYKEDSA-N 0 0 165.214 -0.676 50 0 ABAARN CO[C@@H]1CC[NH2+][C@H](C(=O)[O-])C1 14506103 168208852 /nfs/dbraw/zinc/20/88/52/168208852.db2.gz ABGLVXROVAEWNL-RITPCOANSA-N 0 0 159.185 -0.162 50 0 in-vitro ABAARN CO[C@@H]1COCC[C@H]1O 44192582 168209617 /nfs/dbraw/zinc/20/96/17/168209617.db2.gz KOUUNQQSIGKNIA-PHDIDXHHSA-N 0 0 132.159 -0.217 50 0 in-vitro ABAARN CO[C@@H]1C[C@H](C(=O)[O-])[N@H+](C)C1 14507965 168209683 /nfs/dbraw/zinc/20/96/83/168209683.db2.gz LCRFCICIBIZKQT-PHDIDXHHSA-N 0 0 159.185 -0.210 50 0 in-vitro ABAARN CO[C@@H]1C[C@H](O)[C@@H](CO)O1 14962938 168209761 /nfs/dbraw/zinc/20/97/61/168209761.db2.gz NVGJZDFWPSOTHM-JKUQZMGJSA-N 0 0 148.158 -0.899 50 0 biogenic,in-vitro ABAARN CO[C@@H]1C[NH2+][C@H](C(=O)[O-])C1 14507953 168209812 /nfs/dbraw/zinc/20/98/12/168209812.db2.gz RNXKXUOGQKYKTH-WHFBIAKZSA-N 0 0 145.158 -0.552 50 0 ABAARN CO[C@@H]1CS(=O)(=O)C[C@H]1OC 4176696 168209969 /nfs/dbraw/zinc/20/99/69/168209969.db2.gz OSDHRUQHPRZLJH-PHDIDXHHSA-N 0 0 180.225 -0.555 50 0 ABAARN CO[C@@H]1C[C@H](O)[C@H](O)CO1 4917934 168210105 /nfs/dbraw/zinc/21/01/05/168210105.db2.gz CYLGOSOYSUHPCY-JKUQZMGJSA-N 0 0 148.158 -0.899 50 0 ABAARN CO[C@@H]1C[C@@H](O)[C@@H](CO)O1 14962931 168210187 /nfs/dbraw/zinc/21/01/87/168210187.db2.gz NVGJZDFWPSOTHM-PBXRRBTRSA-N 0 0 148.158 -0.899 50 0 biogenic ABAARN CO[C@@H]1COCC[C@@H]1O 44192576 168210202 /nfs/dbraw/zinc/21/02/02/168210202.db2.gz KOUUNQQSIGKNIA-NTSWFWBYSA-N 0 0 132.159 -0.217 50 0 in-vitro ABAARN CO[C@@H]1C[C@@H](C(=O)[O-])[N@H+](C)C1 14507959 168210238 /nfs/dbraw/zinc/21/02/38/168210238.db2.gz LCRFCICIBIZKQT-RITPCOANSA-N 0 0 159.185 -0.210 50 0 ABAARN CO[C@@H]1CS(=O)(=O)C[C@@H]1OC 3609735 168210240 /nfs/dbraw/zinc/21/02/40/168210240.db2.gz OSDHRUQHPRZLJH-OLQVQODUSA-N 0 0 180.225 -0.555 50 0 ABAARN CO[C@@H]1COCCN1C=O 3860552 168210640 /nfs/dbraw/zinc/21/06/40/168210640.db2.gz WTPRBRLPWZIBJW-ZCFIWIBFSA-N 0 0 145.158 -0.553 50 0 ABAARN CO[C@@H]1CNC(=O)C1 84230431 168210734 /nfs/dbraw/zinc/21/07/34/168210734.db2.gz ZREXPQQJHZPXAY-BYPYZUCNSA-N 0 0 115.132 -0.479 50 0 in-vitro ABAARN CO[C@@H]1COCCC1=O 40442941 168210920 /nfs/dbraw/zinc/21/09/20/168210920.db2.gz YMJJPBWCARDMCG-ZCFIWIBFSA-N 0 0 130.143 -0.009 50 0 in-vitro ABAARN CO[C@H](C)C(N)=O 2382890 168211673 /nfs/dbraw/zinc/21/16/73/168211673.db2.gz WOGXHNJBKGZMHV-GSVOUGTGSA-N 0 0 103.121 -0.493 50 0 in-vitro ABAARN CO[C@H](C)n1cc(F)c(=O)[nH]c1=O 76961 168213090 /nfs/dbraw/zinc/21/30/90/168213090.db2.gz LNNNNWRQMFVYSZ-SCSAIBSYSA-N 0 0 188.158 -0.159 50 0 biogenic ABAARN CO[C@H](C[NH3+])CC(=O)[O-] 84230414 168213099 /nfs/dbraw/zinc/21/30/99/168213099.db2.gz KDDFWVJBNGUBLI-BYPYZUCNSA-N 0 0 133.147 -0.565 50 0 ABAARN CO[C@H](C)[C@H]([NH3+])C(=O)[O-] 1700276 168213193 /nfs/dbraw/zinc/21/31/93/168213193.db2.gz FYCWLJLGIAUCCL-DMTCNVIQSA-N 0 0 133.147 -0.567 50 0 in-vitro ABAARN CO[C@H](C[NH3+])C(=O)[O-] 78684455 168214138 /nfs/dbraw/zinc/21/41/38/168214138.db2.gz NVUIQQXPQNPDCU-GSVOUGTGSA-N 0 0 119.120 -0.955 50 0 ABAARN CO[C@H](C)CS(N)(=O)=O 98108643 168214415 /nfs/dbraw/zinc/21/44/15/168214415.db2.gz NPHOMHAVTCUVIO-SCSAIBSYSA-N 0 0 153.203 -0.690 50 0 in-vitro ABAARN COc1cnc[nH]c1=O 85345465 168214982 /nfs/dbraw/zinc/21/49/82/168214982.db2.gz HIEZROSILNNWQP-BYPYZUCNSA-N 0 0 126.115 -0.359 50 0 ABAARN CO[C@H]1C=CS(=O)(=O)C1 5356371 168215178 /nfs/dbraw/zinc/21/51/78/168215178.db2.gz BNKIBHSQTLZZFQ-YFKPBYRVSA-N 0 0 148.183 -0.057 50 0 ABAARN CO[C@H]1CCC(=O)N1 5998287 168215944 /nfs/dbraw/zinc/21/59/44/168215944.db2.gz VULIHENHKGDFAB-YFKPBYRVSA-N 0 0 115.132 -0.131 50 0 endogenous,in-man ABAARN CO[C@H]1CCCN(N)C1 66339295 168216093 /nfs/dbraw/zinc/21/60/93/168216093.db2.gz JPRZNBBLIHJKQT-LURJTMIESA-N 0 0 130.191 -0.029 50 0 ABAARN CO[C@H]1CCCNC1=O 40448239 168216455 /nfs/dbraw/zinc/21/64/55/168216455.db2.gz KCQXYISBJUBSAD-YFKPBYRVSA-N 0 0 129.159 -0.089 50 0 in-vitro ABAARN CO[C@H]1CC[NH2+][C@@H](C(=O)[O-])C1 14506100 168217696 /nfs/dbraw/zinc/21/76/96/168217696.db2.gz ABGLVXROVAEWNL-NTSWFWBYSA-N 0 0 159.185 -0.162 50 0 in-vitro ABAARN CO[C@H]1CC[NH2+][C@H](C(=O)[O-])C1 14506106 168217711 /nfs/dbraw/zinc/21/77/11/168217711.db2.gz ABGLVXROVAEWNL-WDSKDSINSA-N 0 0 159.185 -0.162 50 0 in-vitro ABAARN CO[C@H]1COCCC1=O 40442942 168218118 /nfs/dbraw/zinc/21/81/18/168218118.db2.gz YMJJPBWCARDMCG-LURJTMIESA-N 0 0 130.143 -0.009 50 0 in-vitro ABAARN CO[C@H]1CCS(=O)(=O)NC1 21998509 168218229 /nfs/dbraw/zinc/21/82/29/168218229.db2.gz AMLIXPDGKIFUPY-YFKPBYRVSA-N 0 0 165.214 -0.676 50 0 ABAARN CO[C@H]1C[C@@H](C(=O)[O-])[N@H+](C)C1 14507962 168218278 /nfs/dbraw/zinc/21/82/78/168218278.db2.gz LCRFCICIBIZKQT-WDSKDSINSA-N 0 0 159.185 -0.210 50 0 ABAARN CO[C@H]1COCC[C@H]1O 44192585 168218307 /nfs/dbraw/zinc/21/83/07/168218307.db2.gz KOUUNQQSIGKNIA-RITPCOANSA-N 0 0 132.159 -0.217 50 0 in-vitro ABAARN CO[C@H]1CS(=O)(=O)C[C@@H]1OC 1086377 168218733 /nfs/dbraw/zinc/21/87/33/168218733.db2.gz OSDHRUQHPRZLJH-WDSKDSINSA-N 0 0 180.225 -0.555 50 0 ABAARN CO[C@H]1COCC[C@@H]1O 44192579 168218805 /nfs/dbraw/zinc/21/88/05/168218805.db2.gz KOUUNQQSIGKNIA-WDSKDSINSA-N 0 0 132.159 -0.217 50 0 in-vitro ABAARN CO[C@H]1COCCN1C=O 3860553 168218817 /nfs/dbraw/zinc/21/88/17/168218817.db2.gz WTPRBRLPWZIBJW-LURJTMIESA-N 0 0 145.158 -0.553 50 0 ABAARN CO[C@H]1C[C@@H](O)[C@@H](CO)O1 14962934 168219045 /nfs/dbraw/zinc/21/90/45/168219045.db2.gz NVGJZDFWPSOTHM-HSUXUTPPSA-N 0 0 148.158 -0.899 50 0 in-vitro ABAARN CO[C@H]1CO[C@@H]2[C@H]1OC[C@H]2OC 4521623 168219256 /nfs/dbraw/zinc/21/92/56/168219256.db2.gz MEJYDZQQVZJMPP-YWIQKCBGSA-N 0 0 174.196 -0.186 50 0 ABAARN CO[C@H]1CCS(=O)(=O)C1 5103582 168219370 /nfs/dbraw/zinc/21/93/70/168219370.db2.gz FUGUKLMWKCDKJU-YFKPBYRVSA-N 0 0 150.199 -0.180 50 0 in-vitro ABAARN CO[C@H]1C[NH2+][C@H](C(=O)[O-])C1 14507956 168219515 /nfs/dbraw/zinc/21/95/15/168219515.db2.gz RNXKXUOGQKYKTH-UHNVWZDZSA-N 0 0 145.158 -0.552 50 0 in-vitro ABAARN CO[C@H]1CO[C@@H]2[C@H](OC)CO[C@H]12 1849546 168219537 /nfs/dbraw/zinc/21/95/37/168219537.db2.gz MEJYDZQQVZJMPP-ULAWRXDQSA-N 0 0 174.196 -0.186 50 0 biogenic,in-vitro ABAARN CO[C@H]1CNC(=O)C1 84230427 168219547 /nfs/dbraw/zinc/21/95/47/168219547.db2.gz ZREXPQQJHZPXAY-SCSAIBSYSA-N 0 0 115.132 -0.479 50 0 in-vitro ABAARN CO[C@H]1C[C@H](O)[C@H](O)CO1 4917937 168220138 /nfs/dbraw/zinc/22/01/38/168220138.db2.gz CYLGOSOYSUHPCY-KVQBGUIXSA-N 0 0 148.158 -0.899 50 0 ABAARN CO[C@H]1NC(=S)N[C@@H]1OC 3882250 168220164 /nfs/dbraw/zinc/22/01/64/168220164.db2.gz IWFSOAMKSAADIJ-QWWZWVQMSA-N 0 0 162.214 -0.591 50 0 ABAARN CO[C@H]1OCCO[C@@H]1OC 390909 168220320 /nfs/dbraw/zinc/22/03/20/168220320.db2.gz UOFNWHNRPMWMQL-WDSKDSINSA-N 0 0 148.158 -0.022 50 0 ABAARN CO[C@H]1OCCO[C@H]1OC 390908 168220516 /nfs/dbraw/zinc/22/05/16/168220516.db2.gz UOFNWHNRPMWMQL-OLQVQODUSA-N 0 0 148.158 -0.022 50 0 ABAARN CO[C@H]1C[C@H](O)[C@@H](CO)O1 389684 168220980 /nfs/dbraw/zinc/22/09/80/168220980.db2.gz NVGJZDFWPSOTHM-KVQBGUIXSA-N 0 0 148.158 -0.899 50 0 in-vitro ABAARN CO[C@H]1C[C@H](C(=O)[O-])[N@H+](C)C1 14507968 168221034 /nfs/dbraw/zinc/22/10/34/168221034.db2.gz LCRFCICIBIZKQT-NTSWFWBYSA-N 0 0 159.185 -0.210 50 0 ABAARN 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0 ABAARN COc1ccn(C)c(=O)n1 399530 168278906 /nfs/dbraw/zinc/27/89/06/168278906.db2.gz OKKDJPCAKBHZBZ-UHFFFAOYSA-N 0 0 140.142 -0.211 50 0 ABAARN COc1cnc(CO)nc1 145491975 168279150 /nfs/dbraw/zinc/27/91/50/168279150.db2.gz WCRPQDPGKHYFSH-UHFFFAOYSA-N 0 0 140.142 -0.023 50 0 in-vitro ABAARN COc1cnc(CO)cn1 147513785 168279674 /nfs/dbraw/zinc/27/96/74/168279674.db2.gz CNUNPQXDDJYAEE-UHFFFAOYSA-N 0 0 140.142 -0.023 50 0 in-vitro ABAARN COc1cn(C)c(CO)cc1=O 104766388 168279941 /nfs/dbraw/zinc/27/99/41/168279941.db2.gz HUSRFMARJNTFIZ-UHFFFAOYSA-N 0 0 169.180 -0.114 50 0 ABAARN COc1ccnc(CO)n1 39052260 168280034 /nfs/dbraw/zinc/28/00/34/168280034.db2.gz QNSCYRVSSVHBQJ-UHFFFAOYSA-N 0 0 140.142 -0.023 50 0 in-vitro ABAARN COc1ccncc1S(N)(=O)=O 49803370 168280050 /nfs/dbraw/zinc/28/00/50/168280050.db2.gz YLDUTJXETDRGDZ-UHFFFAOYSA-N 0 0 188.208 -0.262 50 0 in-vivo ABAARN COc1cn(CCO)c(CO)cc1=O 71773987 168280081 /nfs/dbraw/zinc/28/00/81/168280081.db2.gz NIMMBITVCKIYNM-UHFFFAOYSA-N 0 0 199.206 -0.659 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168282746 /nfs/dbraw/zinc/28/27/46/168282746.db2.gz AMHDHUVBOKXALL-UHFFFAOYSA-N 0 0 129.119 -0.883 50 0 in-vitro ABAARN COc1nnc2[n-][nH+]cnc1-2 18272284 168282820 /nfs/dbraw/zinc/28/28/20/168282820.db2.gz JZRGCUJFJFYJCX-UHFFFAOYSA-N 0 0 151.129 -0.244 50 0 in-vitro ABAARN COc1nc(C)nc(N)n1 193078 168282824 /nfs/dbraw/zinc/28/28/24/168282824.db2.gz NXFQWRWXEYTOTK-UHFFFAOYSA-N 0 0 140.146 -0.229 50 0 in-vitro ABAARN COc1n[nH]c(N)c1C(N)=O 12505950 168282846 /nfs/dbraw/zinc/28/28/46/168282846.db2.gz IYCFIZNNSUHJFR-UHFFFAOYSA-N 0 0 156.145 -0.901 50 0 in-vitro ABAARN COc1n[nH]c(N)n1 17024988 168283331 /nfs/dbraw/zinc/28/33/31/168283331.db2.gz JUHWLXRDVSBGOO-UHFFFAOYSA-N 0 0 114.108 -0.605 50 0 in-vitro ABAARN COc1nc(N)nc2nc[nH]c12 4770610 168283900 /nfs/dbraw/zinc/28/39/00/168283900.db2.gz BXJHWYVXLGLDMZ-UHFFFAOYSA-N 0 0 165.156 -0.056 50 0 in-vitro ABAARN COc1nc(NC(C)=O)cc(=O)n1C 367519 168284149 /nfs/dbraw/zinc/28/41/49/168284149.db2.gz LJPSWTYJZZNGRZ-UHFFFAOYSA-N 0 0 197.194 -0.253 50 0 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-0.271 50 0 ABAARN CSC[C@@H]([NH3+])C(=O)[O-] 4429051 168303659 /nfs/dbraw/zinc/30/36/59/168303659.db2.gz IDIDJDIHTAOVLG-GSVOUGTGSA-N 0 0 135.188 -0.239 50 0 biogenic,in-vitro ABAARN CSC[C@H]([NH3+])C(=O)[O-] 3861771 168304671 /nfs/dbraw/zinc/30/46/71/168304671.db2.gz IDIDJDIHTAOVLG-VKHMYHEASA-N 0 0 135.188 -0.239 50 0 endogenous,in-man ABAARN CSC[C@H](O)CO 2504426 168305232 /nfs/dbraw/zinc/30/52/32/168305232.db2.gz FXIHXPKPLPKPJH-SCSAIBSYSA-N 0 0 122.189 -0.297 50 0 in-vitro ABAARN CSc1nc(N)c(N)c(=O)n1C 330501 168314386 /nfs/dbraw/zinc/31/43/86/168314386.db2.gz DKIXTKJRMXEYST-UHFFFAOYSA-N 0 0 186.240 -0.333 50 0 in-vitro ABAARN CSc1nc(C(N)=O)c(N)n1C 19092705 168314727 /nfs/dbraw/zinc/31/47/27/168314727.db2.gz GERGUBQVOHWPHN-UHFFFAOYSA-N 0 0 186.240 -0.177 50 0 in-vitro ABAARN CSc1[nH]nc(N)c1C(N)=O 3843085 168314865 /nfs/dbraw/zinc/31/48/65/168314865.db2.gz MBHLPIXKNRKHEE-UHFFFAOYSA-N 0 0 172.213 -0.187 50 0 in-vitro ABAARN CSc1cnnc(=O)[nH]1 2568446 168315417 /nfs/dbraw/zinc/31/54/17/168315417.db2.gz RFTNJRSVGZIIOW-UHFFFAOYSA-N 0 0 143.171 -0.113 50 0 ABAARN CSc1nn(C)c(N)c1C(N)=O 68592496 168315772 /nfs/dbraw/zinc/31/57/72/168315772.db2.gz MRKQONLWSZEGSW-UHFFFAOYSA-N 0 0 186.240 -0.177 50 0 in-vitro ABAARN CSc1nc2ncnc(N)n2n1 19093141 168316501 /nfs/dbraw/zinc/31/65/01/168316501.db2.gz WRSUZSPLQCGVEU-UHFFFAOYSA-N 0 0 182.212 -0.177 50 0 in-vitro ABAARN CSc1ncc(C(N)=O)c(N)n1 161434 168316804 /nfs/dbraw/zinc/31/68/04/168316804.db2.gz AONIFFIPDOWSDB-UHFFFAOYSA-N 0 0 184.224 -0.120 50 0 in-vitro ABAARN CSc1nnnn1C 3108049 168317354 /nfs/dbraw/zinc/31/73/54/168317354.db2.gz LXYHDGHYFGKBMN-UHFFFAOYSA-N 0 0 130.176 -0.068 50 0 in-vitro ABAARN CSc1nncc(=O)n1N 16248851 168317689 /nfs/dbraw/zinc/31/76/89/168317689.db2.gz LTVWZBWCELTNGH-UHFFFAOYSA-N 0 0 158.186 -0.926 50 0 in-vitro ABAARN CSc1nncn1N 1942635 168317692 /nfs/dbraw/zinc/31/76/92/168317692.db2.gz ADOZKMJJGVRACC-UHFFFAOYSA-N 0 0 130.176 -0.286 50 0 ABAARN CSc1nnc(C)c(=O)n1N 1235075 168317848 /nfs/dbraw/zinc/31/78/48/168317848.db2.gz QGWGENIBCSVSNQ-UHFFFAOYSA-N 0 0 172.213 -0.618 50 0 in-vitro ABAARN C[C@@H](C(=O)[O-])[NH+]1CCNCC1 20216304 168326885 /nfs/dbraw/zinc/32/68/85/168326885.db2.gz ZZRODMZSMBWYDR-LURJTMIESA-N 0 0 158.201 -0.635 50 0 in-vitro ABAARN C[C@@H](C(=O)[O-])C1C[NH2+]C1 82836483 168327127 /nfs/dbraw/zinc/32/71/27/168327127.db2.gz AYXWYUKDVYYPKN-SCSAIBSYSA-N 0 0 129.159 -0.074 50 0 ABAARN C[C@@H](C(=O)[O-])[NH+]1CCN(C)CC1 19822133 168328021 /nfs/dbraw/zinc/32/80/21/168328021.db2.gz LZRLSYGKEOASIP-ZETCQYMHSA-N 0 0 172.228 -0.293 50 0 in-vitro ABAARN C[C@@H](C(=O)[O-])[NH+]1CCC(O)CC1 21792941 168328099 /nfs/dbraw/zinc/32/80/99/168328099.db2.gz XXPFHSVSBGDYHU-LURJTMIESA-N 0 0 173.212 -0.084 50 0 ABAARN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](O)C1 49934103 168328334 /nfs/dbraw/zinc/32/83/34/168328334.db2.gz GSVZGNGETOPZSR-BQBZGAKWSA-N 0 0 173.212 -0.084 50 0 in-vitro ABAARN C[C@@H](C(N)=O)n1cncn1 1401110 168328840 /nfs/dbraw/zinc/32/88/40/168328840.db2.gz IGHKIJOLIYQKOO-BYPYZUCNSA-N 0 0 140.146 -0.676 50 0 ABAARN C[C@@H](C(N)=O)n1cccn1 12398398 168330011 /nfs/dbraw/zinc/33/00/11/168330011.db2.gz CVZRDDTXGDTKOJ-YFKPBYRVSA-N 0 0 139.158 -0.071 50 0 in-vitro ABAARN C[C@@H](C1CC1)N(C)S(N)(=O)=O 35207845 168330979 /nfs/dbraw/zinc/33/09/79/168330979.db2.gz GNILYEQEQQHYJI-YFKPBYRVSA-N 0 0 178.257 -0.080 50 0 ABAARN C[C@@H](CC(=O)[O-])[NH2+]CCO 35749904 168335640 /nfs/dbraw/zinc/33/56/40/168335640.db2.gz YCDYKUAFLILKAE-YFKPBYRVSA-N 0 0 147.174 -0.569 50 0 in-vitro ABAARN C[C@@H](C[NH3+])C(=O)[O-] 895531 168342122 /nfs/dbraw/zinc/34/21/22/168342122.db2.gz QCHPKSFMDHPSNR-VKHMYHEASA-N 0 0 103.121 -0.334 50 0 endogenous,in-man ABAARN C[C@@H](C[NH+]1CCN(C)CC1)C(=O)[O-] 35759285 168346804 /nfs/dbraw/zinc/34/68/04/168346804.db2.gz PXIPVDJAXDUQCH-QMMMGPOBSA-N 0 0 186.255 -0.046 50 0 ABAARN C[C@@H](CO)CCO 394781 168349380 /nfs/dbraw/zinc/34/93/80/168349380.db2.gz MWCBGWLCXSUTHK-RXMQYKEDSA-N 0 0 104.149 -0.003 50 0 in-vitro ABAARN C[C@@H](CO)N1C(=O)C=CC1=O 40620226 168350270 /nfs/dbraw/zinc/35/02/70/168350270.db2.gz QNHGMEZRZMZJAI-YFKPBYRVSA-N 0 0 155.153 -0.708 50 0 ABAARN C[C@@H](CO)NC(=O)c1nn(C)cc1N 83744794 168351489 /nfs/dbraw/zinc/35/14/89/168351489.db2.gz GLRKLDBWRUMGJP-YFKPBYRVSA-N 0 0 198.226 -0.887 50 0 ABAARN C[C@@H](CO)N1CCS(=O)(=O)CC1 4060897 168351597 /nfs/dbraw/zinc/35/15/97/168351597.db2.gz JJRJYKVLWRAZIG-ZETCQYMHSA-N 0 0 193.268 -0.902 50 0 ABAARN C[C@@H](CO)[C@@H](C)O 393235 168352470 /nfs/dbraw/zinc/35/24/70/168352470.db2.gz GNBPEYCZELNJMS-CRCLSJGQSA-N 0 0 104.149 -0.004 50 0 ABAARN C[C@@H](CO)O[C@@H](C)CO 6020807 168352540 /nfs/dbraw/zinc/35/25/40/168352540.db2.gz VMKMZRBPOSNUMX-WDSKDSINSA-N 0 0 134.175 -0.235 50 0 in-vitro ABAARN C[C@@H](CO)O[C@H](C)CO 16576500 168352814 /nfs/dbraw/zinc/35/28/14/168352814.db2.gz VMKMZRBPOSNUMX-OLQVQODUSA-N 0 0 134.175 -0.235 50 0 in-vitro ABAARN C[C@@H](COC=O)OC=O 2584538 168352929 /nfs/dbraw/zinc/35/29/29/168352929.db2.gz DUYOHDPGXMPOKD-YFKPBYRVSA-N 0 0 132.115 -0.279 50 0 in-vitro ABAARN C[C@@H](CO)n1cncn1 33414651 168352984 /nfs/dbraw/zinc/35/29/84/168352984.db2.gz DOCGNFWFMFMJGR-YFKPBYRVSA-N 0 0 127.147 -0.169 50 0 in-vitro ABAARN C[C@@H](CO)OC[C@@H](C)O 404381 168353188 /nfs/dbraw/zinc/35/31/88/168353188.db2.gz DUFKCOQISQKSAV-RITPCOANSA-N 0 0 134.175 -0.235 50 0 endogenous,in-man ABAARN C[C@@H](CO)S(C)(=O)=O 79875081 168353521 /nfs/dbraw/zinc/35/35/21/168353521.db2.gz QCKUTCUIBQEELL-BYPYZUCNSA-N 0 0 138.188 -0.588 50 0 in-vitro ABAARN C[C@@H](F)[C@H]([NH3+])C(=O)[O-] 1556412 168355322 /nfs/dbraw/zinc/35/53/22/168355322.db2.gz HJVQOHDATXHIJL-GBXIJSLDSA-N 0 0 121.111 -0.244 50 0 in-vitro ABAARN C[C@@H](F)[C@@H]([NH3+])C(=O)[O-] 1556414 168355339 /nfs/dbraw/zinc/35/53/39/168355339.db2.gz HJVQOHDATXHIJL-PWNYCUMCSA-N 0 0 121.111 -0.244 50 0 in-vitro ABAARN C[C@@H](Cn1cncn1)Nn1cnnc1 67724043 168355755 /nfs/dbraw/zinc/35/57/55/168355755.db2.gz BSJHVBWWSHOKFC-ZETCQYMHSA-N 0 0 193.214 -0.498 50 0 ABAARN C[C@@H]([NH3+])C(=O)[O-] 4658556 168358521 /nfs/dbraw/zinc/35/85/21/168358521.db2.gz QNAYBMKLOCPYGJ-UWTATZPHSA-N 0 0 89.094 -0.582 50 0 endogenous,in-man ABAARN C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] 1637975 168359073 /nfs/dbraw/zinc/35/90/73/168359073.db2.gz WPWUFUBLGADILS-RITPCOANSA-N 0 0 186.211 -0.591 50 0 endogenous,in-man ABAARN C[C@@H]([NH3+])CC(=O)[O-] 1713399 168360924 /nfs/dbraw/zinc/36/09/24/168360924.db2.gz OQEBBZSWEGYTPG-GSVOUGTGSA-N 0 0 103.121 -0.192 50 0 endogenous,in-man ABAARN C[C@@H]([NH3+])COCC(=O)[O-] 34453614 168364227 /nfs/dbraw/zinc/36/42/27/168364227.db2.gz WFMIBUGHYJBYJX-SCSAIBSYSA-N 0 0 133.147 -0.565 50 0 ABAARN C[C@@H](N)c1nc(-c2nc[nH]n2)no1 21519373 168371603 /nfs/dbraw/zinc/37/16/03/168371603.db2.gz NCMNXQVRQRITLB-GSVOUGTGSA-N 0 0 180.171 -0.126 50 0 ABAARN C[C@@H]([NH3+])c1n[nH]c(=O)[n-]1 42040499 168371968 /nfs/dbraw/zinc/37/19/68/168371968.db2.gz PBKRNEMONDWDIV-UWTATZPHSA-N 0 0 128.135 -0.470 50 0 in-vitro ABAARN C[C@@H](NC1=[NH+]CCN1)C(=O)[O-] 801655 168378753 /nfs/dbraw/zinc/37/87/53/168378753.db2.gz AJSRGDZWHXLRQT-SCSAIBSYSA-N 0 0 157.173 -0.992 50 0 in-vitro ABAARN C[C@@H](NN)c1cnn(C)c1 44500863 168383289 /nfs/dbraw/zinc/38/32/89/168383289.db2.gz DHSZLCWKBUWQIU-RXMQYKEDSA-N 0 0 140.190 -0.056 50 0 in-vitro ABAARN C[C@@H](O)C(=O)N1CCCC1 34285370 168387087 /nfs/dbraw/zinc/38/70/87/168387087.db2.gz KLCGBSXTJWOEJD-ZCFIWIBFSA-N 0 0 143.186 -0.010 50 0 ABAARN C[C@@H](O)C(=O)Nc1nc[nH]n1 84826366 168387098 /nfs/dbraw/zinc/38/70/98/168387098.db2.gz OCWNVAKPDVTECS-GSVOUGTGSA-N 0 0 156.145 -0.876 50 0 ABAARN C[C@@H](O)C(CO)[C@@H](C)O 410291 168387224 /nfs/dbraw/zinc/38/72/24/168387224.db2.gz WPTUDAOQIXOMIQ-RFZPGFLSSA-N 0 0 134.175 -0.644 50 0 ABAARN C[C@@H](O)C(=O)N(C)C 330226 168387314 /nfs/dbraw/zinc/38/73/14/168387314.db2.gz YEBLAXBYYVCOLT-SCSAIBSYSA-N 0 0 117.148 -0.545 50 0 in-vitro ABAARN C[C@@H](O)C(=O)NC1CC1 36757537 168387856 /nfs/dbraw/zinc/38/78/56/168387856.db2.gz UZAWKODJIOYAJG-SCSAIBSYSA-N 0 0 129.159 -0.354 50 0 in-vitro ABAARN C[C@@H](O)C(=O)N1CCOCC1 8602729 168388092 /nfs/dbraw/zinc/38/80/92/168388092.db2.gz LIEYNOJBDICZQM-ZCFIWIBFSA-N 0 0 159.185 -0.774 50 0 in-vitro ABAARN C[C@@H](O)CC(=O)N[C@H]1CCOC1=O 6036093 168389533 /nfs/dbraw/zinc/38/95/33/168389533.db2.gz FIXDIFPJOFIIEC-RITPCOANSA-N 0 0 187.195 -0.811 50 0 in-vitro ABAARN C[C@@H](O)CN(C[C@@H](C)O)N=O 4820537 168390441 /nfs/dbraw/zinc/39/04/41/168390441.db2.gz MNIGYIKCFSPQRJ-PHDIDXHHSA-N 0 0 162.189 -0.269 50 0 in-vitro ABAARN C[C@@H](O)CN1CCCC1=O 48235601 168390896 /nfs/dbraw/zinc/39/08/96/168390896.db2.gz BWUPRIKMZACLJO-ZCFIWIBFSA-N 0 0 143.186 -0.010 50 0 in-vitro ABAARN C[C@@H](O)CN1C(=O)C=CC1=O 39318528 168391223 /nfs/dbraw/zinc/39/12/23/168391223.db2.gz YWFOKXPDJMYPQR-RXMQYKEDSA-N 0 0 155.153 -0.708 50 0 in-vitro ABAARN C[C@@H](O)CN(C)S(C)(=O)=O 51820495 168391383 /nfs/dbraw/zinc/39/13/83/168391383.db2.gz WXCXGDONMSBJFT-RXMQYKEDSA-N 0 0 167.230 -0.741 50 0 in-vitro ABAARN C[C@@H](O)CN1CCNC1=O 38809939 168393907 /nfs/dbraw/zinc/39/39/07/168393907.db2.gz HEBUQYLWIJUFTB-RXMQYKEDSA-N 0 0 144.174 -0.608 50 0 ABAARN C[C@@H](O)C[NH2+]CC(=O)[O-] 34286884 168394250 /nfs/dbraw/zinc/39/42/50/168394250.db2.gz MMJXTXHXCGEYPP-SCSAIBSYSA-N 0 0 133.147 -0.959 50 0 ABAARN C[C@@H](O)CS(C)(=O)=O 6036722 168395397 /nfs/dbraw/zinc/39/53/97/168395397.db2.gz KQKZDINYUFBARL-SCSAIBSYSA-N 0 0 138.188 -0.588 50 0 in-vitro ABAARN C[C@@H](O)COC[C@@H](C)O 388651 168395537 /nfs/dbraw/zinc/39/55/37/168395537.db2.gz AZUXKVXMJOIAOF-PHDIDXHHSA-N 0 0 134.175 -0.235 50 0 in-vitro ABAARN C[C@@H](O)CO[C@H](C)CO 404382 168395614 /nfs/dbraw/zinc/39/56/14/168395614.db2.gz DUFKCOQISQKSAV-PHDIDXHHSA-N 0 0 134.175 -0.235 50 0 endogenous,in-man ABAARN C[C@@H](O)CON 66345665 168395665 /nfs/dbraw/zinc/39/56/65/168395665.db2.gz NDJYVTLJWDGQGL-GSVOUGTGSA-N 0 0 91.110 -0.743 50 0 in-vitro ABAARN C[C@@H](O)CO 895318 168396181 /nfs/dbraw/zinc/39/61/81/168396181.db2.gz DNIAPMSPPWPWGF-GSVOUGTGSA-N 0 0 76.095 -0.641 50 0 endogenous,fda ABAARN C[C@@H](O)CS(=O)(=O)N1CCCC1 306660930 168396286 /nfs/dbraw/zinc/39/62/86/168396286.db2.gz RDINOMFIDZJFMW-SSDOTTSWSA-N 0 0 193.268 -0.207 50 0 ABAARN C[C@@H](O)COCCOCCO 1690951 168396458 /nfs/dbraw/zinc/39/64/58/168396458.db2.gz SNBFDVVWWLGGFD-SSDOTTSWSA-N 0 0 164.201 -0.607 50 0 ABAARN C[C@@H](O)[C@@H](C)O 901616 168397604 /nfs/dbraw/zinc/39/76/04/168397604.db2.gz OWBTYPJTUOEWEK-QWWZWVQMSA-N 0 0 90.122 -0.252 50 0 endogenous,world ABAARN C[C@@H](O)C[C@@H](O)CCO 6036769 168397665 /nfs/dbraw/zinc/39/76/65/168397665.db2.gz WJSATVJYSKVUGV-RITPCOANSA-N 0 0 134.175 -0.499 50 0 ABAARN C[C@@H](O)C[C@H](O)CCO 6036751 168397713 /nfs/dbraw/zinc/39/77/13/168397713.db2.gz WJSATVJYSKVUGV-PHDIDXHHSA-N 0 0 134.175 -0.499 50 0 ABAARN C[C@@H](O)Cn1cnc2c(N)ncnc21 2046906 168398213 /nfs/dbraw/zinc/39/82/13/168398213.db2.gz MJZYTEBKXLVLMY-RXMQYKEDSA-N 0 0 193.210 -0.211 50 0 in-vivo ABAARN C[C@@H](O)[C@@H]1NC(=S)N(C)C1=O 2151109 168398513 /nfs/dbraw/zinc/39/85/13/168398513.db2.gz NPKGNZLCSOITLN-DMTCNVIQSA-N 0 0 174.225 -0.918 50 0 biogenic ABAARN C[C@@H](O)[C@H](C)CO 393236 168398789 /nfs/dbraw/zinc/39/87/89/168398789.db2.gz GNBPEYCZELNJMS-RFZPGFLSSA-N 0 0 104.149 -0.004 50 0 ABAARN C[C@@H](O)[C@@H]1CCNC(=O)C1 213695594 168398955 /nfs/dbraw/zinc/39/89/55/168398955.db2.gz GYIWKIBOIHRODJ-PHDIDXHHSA-N 0 0 143.186 -0.107 50 0 in-vitro ABAARN C[C@@H](O)[C@H]1CCNC(=O)C1 213695706 168399181 /nfs/dbraw/zinc/39/91/81/168399181.db2.gz GYIWKIBOIHRODJ-RITPCOANSA-N 0 0 143.186 -0.107 50 0 in-vitro ABAARN C[C@@H](O)[C@](C)([NH3+])C(=O)[O-] 4285766 168399252 /nfs/dbraw/zinc/39/92/52/168399252.db2.gz NWZTXAMTDLRLFP-WUJLRWPWSA-N 0 0 133.147 -0.831 50 0 ABAARN C[C@@H](O)[C@H]1CO1 35881836 168399398 /nfs/dbraw/zinc/39/93/98/168399398.db2.gz LEJLUUHSOFWJSW-QWWZWVQMSA-N 0 0 88.106 -0.234 50 0 ABAARN C[C@@H](O)[C@H](C)[C@H]([NH3+])C(=O)[O-] 1608541 168399470 /nfs/dbraw/zinc/39/94/70/168399470.db2.gz OSCCDBFHNMXNME-LMVFSUKVSA-N 0 0 147.174 -0.585 50 0 biogenic,in-man ABAARN C[C@@H](O)[C@H]([NH3+])CC(=O)[O-] 2386834 168399607 /nfs/dbraw/zinc/39/96/07/168399607.db2.gz NIVRJEWVLMOZNV-QWWZWVQMSA-N 0 0 133.147 -0.831 50 0 in-vitro ABAARN C[C@@H](O)[C@H]1NC(=S)N(C)C1=O 525661 168399743 /nfs/dbraw/zinc/39/97/43/168399743.db2.gz NPKGNZLCSOITLN-QWWZWVQMSA-N 0 0 174.225 -0.918 50 0 biogenic ABAARN C[C@@H](O)[C@@H]1CO1 35881833 168399829 /nfs/dbraw/zinc/39/98/29/168399829.db2.gz LEJLUUHSOFWJSW-DMTCNVIQSA-N 0 0 88.106 -0.234 50 0 ABAARN C[C@@H](O)[C@@](C)([NH3+])C(=O)[O-] 2388162 168399948 /nfs/dbraw/zinc/39/99/48/168399948.db2.gz NWZTXAMTDLRLFP-NQXXGFSBSA-N 0 0 133.147 -0.831 50 0 ABAARN C[C@@H](O)c1cn(-c2nonc2N)nn1 1056250 168401331 /nfs/dbraw/zinc/40/13/31/168401331.db2.gz HMFQNCDFAMDXHZ-GSVOUGTGSA-N 0 0 196.170 -0.714 50 0 ABAARN C[C@@H]1CC(=O)NN1 5758013 168410023 /nfs/dbraw/zinc/41/00/23/168410023.db2.gz WYVJDRGXWOXCCH-GSVOUGTGSA-N 0 0 100.121 -0.601 50 0 in-vitro ABAARN C[C@@H]1CC(=O)NC(=O)N1 410123 168410273 /nfs/dbraw/zinc/41/02/73/168410273.db2.gz XQLIRTZXJDEQAO-GSVOUGTGSA-N 0 0 128.131 -0.396 50 0 in-vitro ABAARN C[C@@H]1CC(=O)O[C@@H]1O 39319462 168411034 /nfs/dbraw/zinc/41/10/34/168411034.db2.gz RNTLRVJXDJIIDY-WUJLRWPWSA-N 0 0 116.116 -0.112 50 0 ABAARN C[C@@H]1CNC[C@@H](C)S1(=O)=O 82238514 168454956 /nfs/dbraw/zinc/45/49/56/168454956.db2.gz IVAHBNJMLRBLJM-PHDIDXHHSA-N 0 0 163.242 -0.219 50 0 in-vitro ABAARN C[C@@H]1C[NH2+][C@@H]1C(=O)[O-] 59551374 168458767 /nfs/dbraw/zinc/45/87/67/168458767.db2.gz WDWMCQMMMOWQAP-DMTCNVIQSA-N 0 0 115.132 -0.321 50 0 ABAARN C[C@@H]1NC(=O)NC2NC(=O)N[C@@H](C)C21 375266 168482274 /nfs/dbraw/zinc/48/22/74/168482274.db2.gz NCQXUQTTXWOALT-LRUBVUKESA-N 0 0 198.226 -0.669 50 0 ABAARN C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O 13413559 168482919 /nfs/dbraw/zinc/48/29/19/168482919.db2.gz WSLYCILIEOFQPK-WDSKDSINSA-N 0 0 168.196 -0.504 50 0 biogenic,in-vitro ABAARN C[C@@H]1NC(=O)COC1=O 36455695 168482931 /nfs/dbraw/zinc/48/29/31/168482931.db2.gz KNMQEWSKCAMAIM-VKHMYHEASA-N 0 0 129.115 -0.952 50 0 in-vitro ABAARN C[C@@H]1NC(=O)C2(CCCC2)NC1=O 347870 168483349 /nfs/dbraw/zinc/48/33/49/168483349.db2.gz LTRSPDHUDXWHRY-LURJTMIESA-N 0 0 182.223 -0.066 50 0 ABAARN C[C@@H]1NC(=O)N[C@H]2NC(=O)NC[C@@H]12 16036053 168483423 /nfs/dbraw/zinc/48/34/23/168483423.db2.gz CJNSZGMXFQQMOV-VAYJURFESA-N 0 0 184.199 -0.853 50 0 ABAARN C[C@@H]1NC(=S)N(C)C1=O 8100935 168483671 /nfs/dbraw/zinc/48/36/71/168483671.db2.gz CGZSEKCKSNARIX-VKHMYHEASA-N 0 0 144.199 -0.279 50 0 ABAARN C[C@@H]1NCCS(=O)(=O)[C@H]1C 68576144 168483965 /nfs/dbraw/zinc/48/39/65/168483965.db2.gz BDADQSVSMQYUDO-WDSKDSINSA-N 0 0 163.242 -0.219 50 0 in-vitro ABAARN C[C@@H]1[NH2+]C[C@@H]1C(=O)[O-] 139104653 168484737 /nfs/dbraw/zinc/48/47/37/168484737.db2.gz FOHVBSWLQDUYRK-IMJSIDKUSA-N 0 0 115.132 -0.321 50 0 in-vitro ABAARN C[C@@H]1N[C@H](C)[C@@H](C)NC1=O 39401414 168486270 /nfs/dbraw/zinc/48/62/70/168486270.db2.gz LMUBSPZMKUPTFS-PBXRRBTRSA-N 0 0 142.202 -0.129 50 0 ABAARN C[C@@H]1OCCNC1=O 39647943 168488348 /nfs/dbraw/zinc/48/83/48/168488348.db2.gz LEGKNUIZNFTVBI-BYPYZUCNSA-N 0 0 115.132 -0.479 50 0 in-vitro ABAARN C[C@@H]1[C@H](O)CC(=O)N1C 238850425 168493456 /nfs/dbraw/zinc/49/34/56/168493456.db2.gz BMZYUVDMIFVGRE-RFZPGFLSSA-N 0 0 129.159 -0.402 50 0 in-vitro ABAARN C[C@@]([NH3+])(Cn1cncn1)C(=O)[O-] 45435577 168496455 /nfs/dbraw/zinc/49/64/55/168496455.db2.gz PBAODIKWQISSRH-ZCFIWIBFSA-N 0 0 170.172 -0.920 50 0 biogenic,in-vitro ABAARN C[C@@](O)(CO)CCO 33605171 168497511 /nfs/dbraw/zinc/49/75/11/168497511.db2.gz XYHGSPUTABMVOC-YFKPBYRVSA-N 0 0 120.148 -0.888 50 0 ABAARN C[C@@]1(NN)CCS(=O)(=O)C1 19168249 168501270 /nfs/dbraw/zinc/50/12/70/168501270.db2.gz GQBCUVUIZMAQCO-RXMQYKEDSA-N 0 0 164.230 -0.973 50 0 in-vitro ABAARN C[C@@]1(CO)COC(=O)N1 398882 168501406 /nfs/dbraw/zinc/50/14/06/168501406.db2.gz JKUDHKGYEHJGQR-RXMQYKEDSA-N 0 0 131.131 -0.523 50 0 in-vitro ABAARN C[C@@]1(CO)CNC(=O)C1 95884007 168501428 /nfs/dbraw/zinc/50/14/28/168501428.db2.gz QGIFFTTTXRPFEN-LURJTMIESA-N 0 0 129.159 -0.495 50 0 in-vitro ABAARN C[C@@]1(O)CCC(=O)NC1 98086067 168502495 /nfs/dbraw/zinc/50/24/95/168502495.db2.gz VMYNQMRSYAJTDO-ZCFIWIBFSA-N 0 0 129.159 -0.353 50 0 in-vitro ABAARN C[C@@]1(O)CCS(=O)(=O)C1 62961874 168502900 /nfs/dbraw/zinc/50/29/00/168502900.db2.gz CDSSBBSQQZEXQD-RXMQYKEDSA-N 0 0 150.199 -0.444 50 0 in-vitro ABAARN C[C@@]12CS(=O)(=O)C[C@@H]1O2 5105552 168506305 /nfs/dbraw/zinc/50/63/05/168506305.db2.gz YXKGOIYIAHKTKS-CRCLSJGQSA-N 0 0 148.183 -0.428 50 0 ABAARN C[C@H](C[NH3+])C(=O)[O-] 895587 168527829 /nfs/dbraw/zinc/52/78/29/168527829.db2.gz QCHPKSFMDHPSNR-GSVOUGTGSA-N 0 0 103.121 -0.334 50 0 endogenous,in-man ABAARN C[C@H](CO)N1C(=O)C=CC1=O 40620229 168534698 /nfs/dbraw/zinc/53/46/98/168534698.db2.gz QNHGMEZRZMZJAI-RXMQYKEDSA-N 0 0 155.153 -0.708 50 0 ABAARN C[C@H](COC=O)OC=O 6036674 168537329 /nfs/dbraw/zinc/53/73/29/168537329.db2.gz DUYOHDPGXMPOKD-RXMQYKEDSA-N 0 0 132.115 -0.279 50 0 in-vitro ABAARN C[C@H]([NH3+])COCC(=O)[O-] 34453612 168548771 /nfs/dbraw/zinc/54/87/71/168548771.db2.gz WFMIBUGHYJBYJX-BYPYZUCNSA-N 0 0 133.147 -0.565 50 0 ABAARN C[C@H](O)C(=O)N1CCOCC1 1666740 168572861 /nfs/dbraw/zinc/57/28/61/168572861.db2.gz LIEYNOJBDICZQM-LURJTMIESA-N 0 0 159.185 -0.774 50 0 in-vitro ABAARN C[C@H](O)C(=O)N1CCCC1 34285369 168573298 /nfs/dbraw/zinc/57/32/98/168573298.db2.gz KLCGBSXTJWOEJD-LURJTMIESA-N 0 0 143.186 -0.010 50 0 ABAARN C[C@H](O)CN(C)S(C)(=O)=O 51820494 168576776 /nfs/dbraw/zinc/57/67/76/168576776.db2.gz WXCXGDONMSBJFT-YFKPBYRVSA-N 0 0 167.230 -0.741 50 0 in-vitro ABAARN C[C@H](O)CN(C[C@@H](C)O)N=O 4820536 168577780 /nfs/dbraw/zinc/57/77/80/168577780.db2.gz MNIGYIKCFSPQRJ-OLQVQODUSA-N 0 0 162.189 -0.269 50 0 in-vitro ABAARN C[C@H](O)CO 895316 168580982 /nfs/dbraw/zinc/58/09/82/168580982.db2.gz DNIAPMSPPWPWGF-VKHMYHEASA-N 0 0 76.095 -0.641 50 0 endogenous,fda ABAARN C[C@H](O)C[C@H](O)CCO 6020932 168581670 /nfs/dbraw/zinc/58/16/70/168581670.db2.gz WJSATVJYSKVUGV-NTSWFWBYSA-N 0 0 134.175 -0.499 50 0 ABAARN C[C@H](O)COC[C@H](C)O 388652 168581864 /nfs/dbraw/zinc/58/18/64/168581864.db2.gz AZUXKVXMJOIAOF-WDSKDSINSA-N 0 0 134.175 -0.235 50 0 in-vitro ABAARN C[C@H](O)CS(C)(=O)=O 6020906 168582138 /nfs/dbraw/zinc/58/21/38/168582138.db2.gz KQKZDINYUFBARL-BYPYZUCNSA-N 0 0 138.188 -0.588 50 0 in-vitro ABAARN C[C@H](O)COC[C@@H](C)O 12358875 168582162 /nfs/dbraw/zinc/58/21/62/168582162.db2.gz AZUXKVXMJOIAOF-OLQVQODUSA-N 0 0 134.175 -0.235 50 0 in-vitro ABAARN C[C@H](O)[C@@H](CO)[C@@H](C)O 206330437 168582850 /nfs/dbraw/zinc/58/28/50/168582850.db2.gz WPTUDAOQIXOMIQ-FMCRUOTFSA-N 0 0 134.175 -0.644 50 0 ABAARN C[C@H](O)[C@@H]1CO1 35881831 168583345 /nfs/dbraw/zinc/58/33/45/168583345.db2.gz LEJLUUHSOFWJSW-IMJSIDKUSA-N 0 0 88.106 -0.234 50 0 ABAARN C[C@H](O)[C@@H](C)O 12405152 168583794 /nfs/dbraw/zinc/58/37/94/168583794.db2.gz OWBTYPJTUOEWEK-ZXZARUISSA-N 0 0 90.122 -0.252 50 0 endogenous,in-man ABAARN C[C@H](O)[C@@H]1CCNC(=O)C1 213695537 168583849 /nfs/dbraw/zinc/58/38/49/168583849.db2.gz GYIWKIBOIHRODJ-NTSWFWBYSA-N 0 0 143.186 -0.107 50 0 in-vitro ABAARN C[C@H](O)[C@@H]([NH3+])CC(=O)[O-] 4240317 168584017 /nfs/dbraw/zinc/58/40/17/168584017.db2.gz NIVRJEWVLMOZNV-IMJSIDKUSA-N 0 0 133.147 -0.831 50 0 ABAARN C[C@H](O)c1nnc([C@@H](C)O)n1N 15777153 168585897 /nfs/dbraw/zinc/58/58/97/168585897.db2.gz JOXDXBMIJJFJMN-ZXZARUISSA-N 0 0 172.188 -0.902 50 0 ABAARN C[C@H](OCC[NH3+])C(=O)[O-] 74494188 168587717 /nfs/dbraw/zinc/58/77/17/168587717.db2.gz MODLFFRGJURKNI-BYPYZUCNSA-N 0 0 133.147 -0.565 50 0 ABAARN C[C@H]1C(=O)CC(=O)N1C 96028541 168591389 /nfs/dbraw/zinc/59/13/89/168591389.db2.gz PZQPWDZFFADFKJ-BYPYZUCNSA-N 0 0 127.143 -0.194 50 0 in-vitro ABAARN C[C@H]1CC(=O)NN1 5249300 168594408 /nfs/dbraw/zinc/59/44/08/168594408.db2.gz WYVJDRGXWOXCCH-VKHMYHEASA-N 0 0 100.121 -0.601 50 0 in-vitro ABAARN C[C@H]1CNCCS(=O)(=O)C1 85340077 168639221 /nfs/dbraw/zinc/63/92/21/168639221.db2.gz SWFXCCQJMZYZOW-LURJTMIESA-N 0 0 163.242 -0.360 50 0 in-vitro ABAARN C[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] 4202765 168641314 /nfs/dbraw/zinc/64/13/14/168641314.db2.gz FLYSYPZJEXSTBV-WHFBIAKZSA-N 0 0 129.159 -0.074 50 0 ABAARN C[C@H]1CNC[C@H](C)S1(=O)=O 82238513 168641405 /nfs/dbraw/zinc/64/14/05/168641405.db2.gz IVAHBNJMLRBLJM-WDSKDSINSA-N 0 0 163.242 -0.219 50 0 in-vitro ABAARN C[C@H]1COCCN1S(C)(=O)=O 40634258 168643777 /nfs/dbraw/zinc/64/37/77/168643777.db2.gz MIISSOYCNHYAJH-LURJTMIESA-N 0 0 179.241 -0.333 50 0 ABAARN C[C@H]1COCC(=O)N1 19092794 168644185 /nfs/dbraw/zinc/64/41/85/168644185.db2.gz WWPWUBHXXRVWJK-BYPYZUCNSA-N 0 0 115.132 -0.479 50 0 in-vitro ABAARN C[C@H]1NC(=O)[C@@H](C)NC1=O 39527 168668189 /nfs/dbraw/zinc/66/81/89/168668189.db2.gz WWISPHBAYBECQZ-QWWZWVQMSA-N 0 0 142.158 -0.991 50 0 biogenic,in-vitro ABAARN C[C@H]1NC(=O)NC1=O 1845971 168669449 /nfs/dbraw/zinc/66/94/49/168669449.db2.gz VMAQYKGITHDWKL-UWTATZPHSA-N 0 0 114.104 -0.786 50 0 in-vitro ABAARN C[C@H]1NC(=O)[C@@H]2CCCN2C1=O 4899654 168669590 /nfs/dbraw/zinc/66/95/90/168669590.db2.gz WSLYCILIEOFQPK-RITPCOANSA-N 0 0 168.196 -0.504 50 0 biogenic,in-vitro ABAARN C[C@H]1OCC1=O 83428625 168672120 /nfs/dbraw/zinc/67/21/20/168672120.db2.gz NOVNNMPBRZQLHL-GSVOUGTGSA-N 0 0 86.090 -0.026 50 0 in-vitro ABAARN C[C@H]1OCC[C@@H]1S(N)(=O)=O 83255334 168672472 /nfs/dbraw/zinc/67/24/72/168672472.db2.gz HFGBHUBMXOUZRT-UHNVWZDZSA-N 0 0 165.214 -0.548 50 0 ABAARN C[C@H]1OC[C@@H](CO)O1 1634017 168673370 /nfs/dbraw/zinc/67/33/70/168673370.db2.gz ZCYJBTKNPHKPPN-CRCLSJGQSA-N 0 0 118.132 -0.260 50 0 ABAARN C[C@H]1[C@@H](C)NCCS1(=O)=O 68576141 168675690 /nfs/dbraw/zinc/67/56/90/168675690.db2.gz BDADQSVSMQYUDO-RITPCOANSA-N 0 0 163.242 -0.219 50 0 in-vitro ABAARN C[C@](C[NH3+])(CO)CC(=O)[O-] 95533155 168680086 /nfs/dbraw/zinc/68/00/86/168680086.db2.gz ZSAMZCLBXFKZNR-LURJTMIESA-N 0 0 147.174 -0.582 50 0 in-vitro ABAARN C[C@]([NH3+])(Cn1cccn1)C(=O)[O-] 45434761 168681427 /nfs/dbraw/zinc/68/14/27/168681427.db2.gz OTTIYQKNLOFVIS-ZETCQYMHSA-N 0 0 169.184 -0.315 50 0 ABAARN C[C@]([NH3+])(Cn1cncn1)C(=O)[O-] 45435579 168681490 /nfs/dbraw/zinc/68/14/90/168681490.db2.gz PBAODIKWQISSRH-LURJTMIESA-N 0 0 170.172 -0.920 50 0 biogenic,in-vitro ABAARN C[C@]1(C(=O)[O-])C[C@@H](O)C[NH2+]1 39065771 168684693 /nfs/dbraw/zinc/68/46/93/168684693.db2.gz IWARIVJLIISIED-INEUFUBQSA-N 0 0 145.158 -0.816 50 0 ABAARN C[C@]1(CO)COC(=O)N1 398883 168685759 /nfs/dbraw/zinc/68/57/59/168685759.db2.gz JKUDHKGYEHJGQR-YFKPBYRVSA-N 0 0 131.131 -0.523 50 0 in-vitro ABAARN C[C@]1(CO)CCC(=O)NC1 299805519 168686249 /nfs/dbraw/zinc/68/62/49/168686249.db2.gz RZXLROKODJZSHO-ZETCQYMHSA-N 0 0 143.186 -0.105 50 0 ABAARN C[C@]1(CO)CCC(=O)N1 169415131 168686842 /nfs/dbraw/zinc/68/68/42/168686842.db2.gz ZNAPPCVBCHWFFH-ZCFIWIBFSA-N 0 0 129.159 -0.353 50 0 ABAARN C[C@]1(NN)CCS(=O)(=O)C1 19168389 168687534 /nfs/dbraw/zinc/68/75/34/168687534.db2.gz GQBCUVUIZMAQCO-YFKPBYRVSA-N 0 0 164.230 -0.973 50 0 in-vitro ABAARN C[C@]1(O)CCS(=O)(=O)C1 62961873 168687726 /nfs/dbraw/zinc/68/77/26/168687726.db2.gz CDSSBBSQQZEXQD-YFKPBYRVSA-N 0 0 150.199 -0.444 50 0 in-vitro ABAARN C[C@]1(O)CCOC[C@H]1O 3881328 168688019 /nfs/dbraw/zinc/68/80/19/168688019.db2.gz UGXBCUFVNCOZTF-RITPCOANSA-N 0 0 132.159 -0.481 50 0 ABAARN C[C@]1(NC(N)=O)CCS(=O)(=O)C1 4795233 168688626 /nfs/dbraw/zinc/68/86/26/168688626.db2.gz VUOXNZDJJQRCBS-LURJTMIESA-N 0 0 192.240 -0.768 50 0 ABAARN C[C@]1(c2ccco2)NC(=O)N(N)C1=O 12505200 168689703 /nfs/dbraw/zinc/68/97/03/168689703.db2.gz RUDWDBJQUQMSSU-MRVPVSSYSA-N 0 0 195.178 -0.080 50 0 ABAARN C[S@](N)=O 100555796 168694149 /nfs/dbraw/zinc/69/41/49/168694149.db2.gz SZEHYTUQQCTUQK-BYPYZUCNSA-N 0 0 79.124 -0.761 50 0 ABAARN C[S@@](N)=O 100555797 168694392 /nfs/dbraw/zinc/69/43/92/168694392.db2.gz SZEHYTUQQCTUQK-SCSAIBSYSA-N 0 0 79.124 -0.761 50 0 ABAARN C[S@](=O)CC[C@@H]([NH3+])C(=O)[O-] 1666580 168694484 /nfs/dbraw/zinc/69/44/84/168694484.db2.gz QEFRNWWLZKMPFJ-PHNJOPHVSA-N 0 0 165.214 -0.833 50 0 endogenous,in-man ABAARN C[n+]1cccc([O-])c1C(N)=O 410099 168696397 /nfs/dbraw/zinc/69/63/97/168696397.db2.gz XIDUTLFNDORWOD-UHFFFAOYSA-O 0 0 153.161 -0.684 50 0 in-vitro ABAARN C[n+]1ccccc1S(=O)(=O)[O-] 2569178 168696400 /nfs/dbraw/zinc/69/64/00/168696400.db2.gz YBNCNAMRNBKKMS-UHFFFAOYSA-O 0 0 174.201 -0.242 50 0 in-vitro ABAARN Cc1nc2[nH]c(N)nn2c(=O)c1Cl 100902080 168698113 /nfs/dbraw/zinc/69/81/13/168698113.db2.gz SITHARTUATYBGR-UHFFFAOYSA-N 0 0 199.601 -0.038 50 0 ABAARN Cc1n[nH]c(C(N)=O)c1N 399494 168702534 /nfs/dbraw/zinc/70/25/34/168702534.db2.gz DJMPBOHREJSJTB-UHFFFAOYSA-N 0 0 140.146 -0.601 50 0 in-vitro ABAARN Cc1c(-n2cnnn2)cnn1C 2786444 168705692 /nfs/dbraw/zinc/70/56/92/168705692.db2.gz SNFGACWVHYYPGP-UHFFFAOYSA-N 0 0 164.172 -0.296 50 0 ABAARN Cc1c(C[C@H]([NH3+])C(=O)[O-])cnn1C 12357547 168711378 /nfs/dbraw/zinc/71/13/78/168711378.db2.gz VDWHFPVATVWMDR-ZETCQYMHSA-N 0 0 183.211 -0.317 50 0 ABAARN Cc1c(N)c(N)nn1C 32196607 168713507 /nfs/dbraw/zinc/71/35/07/168713507.db2.gz XDAHPIIGQGPNAS-UHFFFAOYSA-N 0 0 126.163 -0.107 50 0 ABAARN Cc1cc(C)n(CC(N)=O)n1 17011657 168747121 /nfs/dbraw/zinc/74/71/21/168747121.db2.gz AYFUNSQFDXRKLG-UHFFFAOYSA-N 0 0 153.185 -0.015 50 0 ABAARN Cc1cc(CS(N)(=O)=O)no1 20257827 168757879 /nfs/dbraw/zinc/75/78/79/168757879.db2.gz SLRNOCFPPZPYNY-UHFFFAOYSA-N 0 0 176.197 -0.228 50 0 in-vitro ABAARN Cc1cc(N)nn1CCO 54404722 168767845 /nfs/dbraw/zinc/76/78/45/168767845.db2.gz HNXBOMGYFGWFGD-UHFFFAOYSA-N 0 0 141.174 -0.234 50 0 ABAARN Cc1cc(N)nc(=O)[nH]1 1667421 168767918 /nfs/dbraw/zinc/76/79/18/168767918.db2.gz QZZQIRLQHUUWOH-UHFFFAOYSA-N 0 0 125.131 -0.339 50 0 ABAARN Cc1cc(N)n(CCO)n1 3885418 168768394 /nfs/dbraw/zinc/76/83/94/168768394.db2.gz ANQYOZSPKNDFPD-UHFFFAOYSA-N 0 0 141.174 -0.234 50 0 in-vitro ABAARN Cc1cc(=O)n2nc(N)[nH]c2n1 17164224 168775263 /nfs/dbraw/zinc/77/52/63/168775263.db2.gz YMISIYGVEADHLQ-UHFFFAOYSA-N 0 0 165.156 -0.279 50 0 ABAARN Cc1cc(=O)n(C(N)=[NH2+])[n-]1 100021290 168775907 /nfs/dbraw/zinc/77/59/07/168775907.db2.gz YEWVDWICZGEOHQ-UHFFFAOYSA-N 0 0 140.146 -0.361 50 0 ABAARN Cc1cc2c(=O)[nH]nc(N)c2c(=O)[nH]1 8648822 168785118 /nfs/dbraw/zinc/78/51/18/168785118.db2.gz GDBJPOULWYWWLA-UHFFFAOYSA-N 0 0 192.178 -0.498 50 0 ABAARN Cc1cc2c(cc1N)=NC(=O)N=2 100006205 168788297 /nfs/dbraw/zinc/78/82/97/168788297.db2.gz MEVPRMYSNBGYJU-UHFFFAOYSA-N 0 0 161.164 -0.050 50 0 ABAARN Cc1cc2n(n1)[C@@H](O)CNC2=O 71328514 168789334 /nfs/dbraw/zinc/78/93/34/168789334.db2.gz NNMVFPXQPCPFKV-LURJTMIESA-N 0 0 167.168 -0.574 50 0 ABAARN Cc1cc2ncc(C(N)=O)c(N)n2n1 12481101 168792535 /nfs/dbraw/zinc/79/25/35/168792535.db2.gz BYMTUMSEAPEYPO-UHFFFAOYSA-N 0 0 191.194 -0.281 50 0 in-vitro ABAARN Cc1ccc(S(N)(=O)=O)c(N)n1 39053990 168832593 /nfs/dbraw/zinc/83/25/93/168832593.db2.gz HHNSKJMQZRSVPK-UHFFFAOYSA-N 0 0 187.224 -0.380 50 0 ABAARN Cc1ccc(S(N)(=O)=O)nn1 43674117 168833924 /nfs/dbraw/zinc/83/39/24/168833924.db2.gz CRWFSOYHBWJGBU-UHFFFAOYSA-N 0 0 173.197 -0.568 50 0 ABAARN Cc1ccc2nnnn2n1 65337559 168857386 /nfs/dbraw/zinc/85/73/86/168857386.db2.gz QLEQWMSXFPJNDM-UHFFFAOYSA-N 0 0 135.130 -0.172 50 0 in-vitro ABAARN Cc1cnc(C(N)=O)c(=O)[nH]1 16980324 168900892 /nfs/dbraw/zinc/90/08/92/168900892.db2.gz FYFRUDVATNMIGT-UHFFFAOYSA-N 0 0 153.141 -0.823 50 0 ABAARN Cc1cnn2c(=O)nc[nH]c12 95761080 168916398 /nfs/dbraw/zinc/91/63/98/168916398.db2.gz ADNYBNDBTGPROV-UHFFFAOYSA-N 0 0 150.141 -0.274 50 0 ABAARN Cc1cnnc(S(C)(=O)=O)n1 72194314 168917694 /nfs/dbraw/zinc/91/76/94/168917694.db2.gz OBHDYFWNXDBLSG-UHFFFAOYSA-N 0 0 173.197 -0.416 50 0 ABAARN Cc1nnc(=O)[nH]c1NC[C@H](C)O 114445 168923873 /nfs/dbraw/zinc/92/38/73/168923873.db2.gz VNXGJZRQKRHEPI-BYPYZUCNSA-N 0 0 184.199 -0.734 50 0 ABAARN Cc1n[nH]c2nc[nH]c(=O)c12 43828118 168928448 /nfs/dbraw/zinc/92/84/48/168928448.db2.gz GPHQGGGMWLLWMC-UHFFFAOYSA-N 0 0 150.141 -0.045 50 0 in-vitro ABAARN Cc1nc(C(N)=O)c(N)n1C 139986 168934665 /nfs/dbraw/zinc/93/46/65/168934665.db2.gz HMZZWLKDLHIYQO-UHFFFAOYSA-N 0 0 154.173 -0.590 50 0 in-vitro ABAARN Cc1nc(C=O)n(C)n1 20443850 168937400 /nfs/dbraw/zinc/93/74/00/168937400.db2.gz KNZADCPKGMZVJA-UHFFFAOYSA-N 0 0 125.131 -0.064 50 0 ABAARN Cc1nc(CCO)cnc1CCO 39114365 168939543 /nfs/dbraw/zinc/93/95/43/168939543.db2.gz YYASYPOIIGDZPS-UHFFFAOYSA-N 0 0 182.223 -0.145 50 0 in-vitro ABAARN Cc1nc(N)c(C(=O)NCCO)n1C 97054282 168943669 /nfs/dbraw/zinc/94/36/69/168943669.db2.gz HOQHJGVESUYQFU-UHFFFAOYSA-N 0 0 198.226 -0.967 50 0 in-vitro ABAARN Cc1nc(N)cc(=O)[nH]1 18077157 168944876 /nfs/dbraw/zinc/94/48/76/168944876.db2.gz MVHONLHZERWNRF-UHFFFAOYSA-N 0 0 125.131 -0.339 50 0 in-vitro ABAARN Cc1nc(N)ncc1CO 20358120 168945325 /nfs/dbraw/zinc/94/53/25/168945325.db2.gz LRHAUTWOJCDJMG-UHFFFAOYSA-N 0 0 139.158 -0.140 50 0 ABAARN Cc1nc2c(=O)[nH]c(N)nc2[nH]1 517561 168952315 /nfs/dbraw/zinc/95/23/15/168952315.db2.gz DJGMEMUXTWZGIC-UHFFFAOYSA-N 0 0 165.156 -0.463 50 0 biogenic ABAARN Cc1nc2c(=O)[nH]c(=O)n(C)c2[nH]1 71774319 168955362 /nfs/dbraw/zinc/95/53/62/168955362.db2.gz PMVNCSJILAJACU-UHFFFAOYSA-N 0 0 180.167 -0.742 50 0 ABAARN Cc1nc2nnnn2nc1C 1283203 168959804 /nfs/dbraw/zinc/95/98/04/168959804.db2.gz PPJXSNBZFDMHMQ-UHFFFAOYSA-N 0 0 150.145 -0.469 50 0 ABAARN Cc1nc2n(n1)CCNC2 40448757 168960889 /nfs/dbraw/zinc/96/08/89/168960889.db2.gz XJQLZEZGFIWRKF-UHFFFAOYSA-N 0 0 138.174 -0.310 50 0 in-vitro ABAARN Cc1nc2[nH]cnn2c(=O)c1N 8700934 168960918 /nfs/dbraw/zinc/96/09/18/168960918.db2.gz ROUIPEPDOONNQC-UHFFFAOYSA-N 0 0 165.156 -0.279 50 0 ABAARN Cc1ncc(C(N)=O)c(N)n1 1559197 168964741 /nfs/dbraw/zinc/96/47/41/168964741.db2.gz ZFOFMUZUUKJTTN-UHFFFAOYSA-N 0 0 152.157 -0.534 50 0 ABAARN Cc1ncc(CO)c(=O)[nH]1 25491460 168966834 /nfs/dbraw/zinc/96/68/34/168966834.db2.gz ATTZFOQANXUZIP-UHFFFAOYSA-N 0 0 140.142 -0.429 50 0 in-vitro ABAARN Cc1nn(CCO)cc1C=O 19091097 168987794 /nfs/dbraw/zinc/98/77/94/168987794.db2.gz QUSLPCAYDROTTE-UHFFFAOYSA-N 0 0 154.169 -0.004 50 0 in-vitro ABAARN Cc1nc(C=O)n[nH]1 32194294 168989270 /nfs/dbraw/zinc/98/92/70/168989270.db2.gz TXNWXXKJPZYOKA-UHFFFAOYSA-N 0 0 111.104 -0.074 50 0 ABAARN Cc1nnc(C=O)n1C 20443807 168989412 /nfs/dbraw/zinc/98/94/12/168989412.db2.gz OWPMBXUUUBCOSV-UHFFFAOYSA-N 0 0 125.131 -0.064 50 0 ABAARN Cc1nnc(C)nn1 6072189 168990293 /nfs/dbraw/zinc/99/02/93/168990293.db2.gz DGLYTMLIGRQDPE-UHFFFAOYSA-N 0 0 110.120 -0.117 50 0 ABAARN Cc1nnc(NN)n1C 28531983 168992781 /nfs/dbraw/zinc/99/27/81/168992781.db2.gz QSWDZGGHPKUVSQ-UHFFFAOYSA-N 0 0 127.151 -0.591 50 0 ABAARN Cc1nnc2n1CCNC2 20442442 168994594 /nfs/dbraw/zinc/99/45/94/168994594.db2.gz WRGHYZWPWNOJEF-UHFFFAOYSA-N 0 0 138.174 -0.310 50 0 ABAARN Cc1nnn(N)c1C 39201048 168994651 /nfs/dbraw/zinc/99/46/51/168994651.db2.gz LVETYZWBIIYQRR-UHFFFAOYSA-N 0 0 112.136 -0.391 50 0 ABAARN Cc1nnc2ccc(NN)nn12 19093446 168995245 /nfs/dbraw/zinc/99/52/45/168995245.db2.gz DUUVFESJTYGYEZ-UHFFFAOYSA-N 0 0 164.172 -0.282 50 0 in-vitro ABAARN Cc1nncn1N 42384300 168995267 /nfs/dbraw/zinc/99/52/67/168995267.db2.gz ZIXVQYBDSTZZTH-UHFFFAOYSA-N 0 0 98.109 -0.700 50 0 ABAARN Cc1nnn(C)c1C=O 20443824 168995395 /nfs/dbraw/zinc/99/53/95/168995395.db2.gz MWPMSUQTEIZTST-UHFFFAOYSA-N 0 0 125.131 -0.064 50 0 ABAARN Cc1noc(C2=NNC(=O)CC2)n1 70451422 168999727 /nfs/dbraw/zinc/99/97/27/168999727.db2.gz XPGWWEPQLYHARX-UHFFFAOYSA-N 0 0 180.167 -0.008 50 0 ABAARN Cc1noc(N)c1S(N)(=O)=O 74941888 169000202 /nfs/dbraw/zinc/00/02/02/169000202.db2.gz GQEVFINHSITALA-UHFFFAOYSA-N 0 0 177.185 -0.787 50 0 in-vitro ABAARN Cc1noc([C@@H](N)CO)n1 21809499 169000268 /nfs/dbraw/zinc/00/02/68/169000268.db2.gz ZATMTKQGRSACAZ-BYPYZUCNSA-N 0 0 143.146 -0.630 50 0 ABAARN Cc1noc(N)c1C(N)=O 169224 169000405 /nfs/dbraw/zinc/00/04/05/169000405.db2.gz KDSCHAHLJUDMHT-UHFFFAOYSA-N 0 0 141.130 -0.336 50 0 ABAARN Cc1noc(CO)n1 29866029 169002005 /nfs/dbraw/zinc/00/20/05/169002005.db2.gz OQKJMIGPYYWVKU-UHFFFAOYSA-N 0 0 114.104 -0.130 50 0 in-vitro ABAARN Cc1noc(N)n1 32625168 169002171 /nfs/dbraw/zinc/00/21/71/169002171.db2.gz LGNNZKURGCOEJY-UHFFFAOYSA-N 0 0 99.093 -0.040 50 0 in-vitro ABAARN Cc1noc([C@H]2C[C@@H](O)C[NH2+]2)n1 98210141 169003782 /nfs/dbraw/zinc/00/37/82/169003782.db2.gz RQRFWAWOFJENSO-PHDIDXHHSA-N 0 0 169.184 -0.227 50 0 ABAARN Cc1nonc1N 1295959 169004631 /nfs/dbraw/zinc/00/46/31/169004631.db2.gz QIEJLLIYONRHBH-UHFFFAOYSA-N 0 0 99.093 -0.040 50 0 in-vitro ABAARN Cc1nonc1C(N)=O 1273612 169004662 /nfs/dbraw/zinc/00/46/62/169004662.db2.gz QRRDRWCBNYCPJW-UHFFFAOYSA-N 0 0 127.103 -0.523 50 0 ABAARN Cc1nsc(C(N)=O)c1C(N)=O 8699959 169004989 /nfs/dbraw/zinc/00/49/89/169004989.db2.gz WGJRHJKAKWKVQM-UHFFFAOYSA-N 0 0 185.208 -0.351 50 0 ABAARN Cc1nsc(C(=O)NCCO)n1 96026094 169005123 /nfs/dbraw/zinc/00/51/23/169005123.db2.gz VCFNRZJPTQCVRC-UHFFFAOYSA-N 0 0 187.224 -0.431 50 0 ABAARN Cc1nonc1CO 2271201 169005323 /nfs/dbraw/zinc/00/53/23/169005323.db2.gz SOLPMMNZIDPBSI-UHFFFAOYSA-N 0 0 114.104 -0.130 50 0 in-vitro ABAARN Cc1nonc1C[C@H]([NH3+])C(=O)[O-] 20216324 169005533 /nfs/dbraw/zinc/00/55/33/169005533.db2.gz HRTNOEVRQGQFKD-BYPYZUCNSA-N 0 0 171.156 -0.668 50 0 in-vitro ABAARN Cc1nsc(C(N)=O)n1 96098497 169005617 /nfs/dbraw/zinc/00/56/17/169005617.db2.gz VZYTVPOJTSKFCB-UHFFFAOYSA-N 0 0 143.171 -0.055 50 0 ABAARN Cc1nonc1C[C@@H]([NH3+])C(=O)[O-] 20216322 169005696 /nfs/dbraw/zinc/00/56/96/169005696.db2.gz HRTNOEVRQGQFKD-SCSAIBSYSA-N 0 0 171.156 -0.668 50 0 in-vitro ABAARN Cc1nonc1-c1noc(C(N)=O)n1 12372695 169005868 /nfs/dbraw/zinc/00/58/68/169005868.db2.gz RWIQUZFYONFFRJ-UHFFFAOYSA-N 0 0 195.138 -0.473 50 0 ABAARN Cc1onc(C(N)=O)c1C(N)=O 1404761 169012579 /nfs/dbraw/zinc/01/25/79/169012579.db2.gz BNPNRCBWTDXXLP-UHFFFAOYSA-N 0 0 169.140 -0.819 50 0 ABAARN Cc1onc(N)c1S(N)(=O)=O 170618879 169013234 /nfs/dbraw/zinc/01/32/34/169013234.db2.gz JKXGTVLARLGPKA-UHFFFAOYSA-N 0 0 177.185 -0.787 50 0 ABAARN Cn1[nH]c(=O)cc1N 1699119 169027139 /nfs/dbraw/zinc/02/71/39/169027139.db2.gz IRPLFUJJHBGEAL-UHFFFAOYSA-N 0 0 113.120 -0.704 50 0 in-vitro ABAARN Cn1[nH]c(=O)[nH]c1=S 12505096 169027517 /nfs/dbraw/zinc/02/75/17/169027517.db2.gz OOTVRBPTSHCZJI-UHFFFAOYSA-N 0 0 131.160 -0.229 50 0 in-vitro ABAARN Cn1[nH]c(=O)n(-c2ccccc2)c1=O 6072219 169028068 /nfs/dbraw/zinc/02/80/68/169028068.db2.gz RJNRHWZMHWQLBU-UHFFFAOYSA-N 0 0 191.190 -0.136 50 0 ABAARN Cn1[nH]c(=O)c2c(=O)cc[nH]c21 58037841 169028373 /nfs/dbraw/zinc/02/83/73/169028373.db2.gz YDYTWQBSACHSPC-UHFFFAOYSA-N 0 0 165.152 -0.445 50 0 ABAARN Cn1[nH]c(N)cc1=O 103825106 169028559 /nfs/dbraw/zinc/02/85/59/169028559.db2.gz YGVFIVSNVVUSCS-UHFFFAOYSA-N 0 0 113.120 -0.704 50 0 ABAARN Cn1c(=O)c2[nH]ccc2n(C)c1=O 342261 169028759 /nfs/dbraw/zinc/02/87/59/169028759.db2.gz XLSXPKZIKMPZHK-UHFFFAOYSA-N 0 0 179.179 -0.435 50 0 ABAARN Cn1c(=O)n(C)c2c(N)nccc21 20102661 169028907 /nfs/dbraw/zinc/02/89/07/169028907.db2.gz KDRXZEBJTPMMBG-UHFFFAOYSA-N 0 0 178.195 -0.146 50 0 ABAARN Cn1c(=O)[nH]c(=O)c2cccnc21 34308678 169029140 /nfs/dbraw/zinc/02/91/40/169029140.db2.gz RHJWPKURFUYZTM-UHFFFAOYSA-N 0 0 177.163 -0.378 50 0 ABAARN Cn1[nH]ccc1=O 2559583 169029145 /nfs/dbraw/zinc/02/91/45/169029145.db2.gz JMARSTSWTFXHMC-UHFFFAOYSA-N 0 0 98.105 -0.287 50 0 ABAARN Cn1c(=O)c2cc[nH]c2n(C)c1=O 1723981 169029175 /nfs/dbraw/zinc/02/91/75/169029175.db2.gz SKJJVYVZMFKWBP-UHFFFAOYSA-N 0 0 179.179 -0.435 50 0 ABAARN Cn1c(=O)c(=NN)[nH]c2cccnc21 75156696 169029194 /nfs/dbraw/zinc/02/91/94/169029194.db2.gz SPTWUGGMSRURCM-UHFFFAOYSA-N 0 0 191.194 -0.386 50 0 ABAARN Cn1c(=O)c2c[nH]cc2n(C)c1=O 84324960 169029216 /nfs/dbraw/zinc/02/92/16/169029216.db2.gz MNPOFAXKBZPGNK-UHFFFAOYSA-N 0 0 179.179 -0.435 50 0 in-vitro ABAARN Cn1c(=O)n(C)c2c(=O)[nH]ccc21 3165107 169029348 /nfs/dbraw/zinc/02/93/48/169029348.db2.gz VCRQDOFQAJXDJU-UHFFFAOYSA-N 0 0 179.179 -0.435 50 0 ABAARN Cn1c(=O)c2ccn(C)c2n(C)c1=O 3601377 169029448 /nfs/dbraw/zinc/02/94/48/169029448.db2.gz JPHOYQBYTMQUAF-UHFFFAOYSA-N 0 0 193.206 -0.424 50 0 ABAARN Cn1c(=O)cc(N)n2ncnc12 15085163 169029725 /nfs/dbraw/zinc/02/97/25/169029725.db2.gz YBMWZMTUURJNGX-UHFFFAOYSA-N 0 0 165.156 -0.990 50 0 ABAARN Cn1c(=O)c(=O)[nH]c2cccnc21 39114061 169029733 /nfs/dbraw/zinc/02/97/33/169029733.db2.gz QLHZGZKFJLIDJM-UHFFFAOYSA-N 0 0 177.163 -0.378 50 0 ABAARN Cn1c(=O)[nH]c2nncnc21 6208822 169029761 /nfs/dbraw/zinc/02/97/61/169029761.db2.gz ORDMXHAJQNUXQC-UHFFFAOYSA-N 0 0 151.129 -0.948 50 0 ABAARN Cn1c(N)ccnc1=O 403031 169029811 /nfs/dbraw/zinc/02/98/11/169029811.db2.gz VLNNGKYCLXDFNC-UHFFFAOYSA-N 0 0 125.131 -0.807 50 0 in-vivo,metabolite ABAARN Cn1c(=O)[nH][nH]c1=S 4204671 169029824 /nfs/dbraw/zinc/02/98/24/169029824.db2.gz FDZKDNZAWDUCCO-UHFFFAOYSA-N 0 0 131.160 -0.229 50 0 in-vitro ABAARN Cn1c(=O)oc(=O)c2cccnc21 39240118 169029831 /nfs/dbraw/zinc/02/98/31/169029831.db2.gz LZKPUOAYCKXVLR-UHFFFAOYSA-N 0 0 178.147 -0.113 50 0 ABAARN Cn1c(=O)nc2[nH]ccnc-2c1=O 339442 169029947 /nfs/dbraw/zinc/02/99/47/169029947.db2.gz UYXLCEIIVQGXBU-UHFFFAOYSA-N 0 0 178.151 -0.983 50 0 ABAARN Cn1c(=O)c(=O)[nH]c2cc(N)ccc21 39115502 169030028 /nfs/dbraw/zinc/03/00/28/169030028.db2.gz JQOJMOQTNUNYMT-UHFFFAOYSA-N 0 0 191.190 -0.191 50 0 ABAARN Cn1c(=O)cc2n(c1=S)CNC2 19865058 169030240 /nfs/dbraw/zinc/03/02/40/169030240.db2.gz KKRICOOBPOYZDY-UHFFFAOYSA-N 0 0 183.236 -0.023 50 0 ABAARN Cn1c(=O)cc[nH]c1=O 8765763 169030314 /nfs/dbraw/zinc/03/03/14/169030314.db2.gz VPLZGVOSFFCKFC-UHFFFAOYSA-N 0 0 126.115 -0.926 50 0 in-vitro ABAARN Cn1c(C(=O)[O-])c[nH+]c1N 36243908 169031252 /nfs/dbraw/zinc/03/12/52/169031252.db2.gz IHPJVZYHORSGOO-UHFFFAOYSA-N 0 0 141.130 -0.300 50 0 ABAARN Cn1c(Cl)cc(=O)n(C)c1=O 333864 169032173 /nfs/dbraw/zinc/03/21/73/169032173.db2.gz VATQPUHLFQHDBD-UHFFFAOYSA-N 0 0 174.587 -0.263 50 0 in-vitro ABAARN Cn1c(N)nc2c(N)ncnc21 168470498 169032374 /nfs/dbraw/zinc/03/23/74/169032374.db2.gz CZBCMULDJNWWIY-UHFFFAOYSA-N 0 0 164.172 -0.472 50 0 ABAARN Cn1c(Cl)cc(=O)[nH]c1=O 33506185 169032554 /nfs/dbraw/zinc/03/25/54/169032554.db2.gz AOSGEKKSRYJBGW-UHFFFAOYSA-N 0 0 160.560 -0.273 50 0 ABAARN Cn1c(N)nc(=O)c2nccnc21 339534 169032557 /nfs/dbraw/zinc/03/25/57/169032557.db2.gz CMBXOXAGFAWTIY-UHFFFAOYSA-N 0 0 177.167 -0.694 50 0 ABAARN Cn1c(CCC(N)=O)n[nH]c1=S 4206841 169032805 /nfs/dbraw/zinc/03/28/05/169032805.db2.gz XURJWYJEGGMNDL-UHFFFAOYSA-N 0 0 186.240 -0.104 50 0 in-vitro ABAARN Cn1c(N)c(N)c(=O)[nH]c1=S 1676136 169032964 /nfs/dbraw/zinc/03/29/64/169032964.db2.gz UUTGBPJLMXTUQE-UHFFFAOYSA-N 0 0 172.213 -0.393 50 0 ABAARN Cn1c(CO)n[nH]c1=S 34463029 169033379 /nfs/dbraw/zinc/03/33/79/169033379.db2.gz IBWZWRZRXBVCRS-UHFFFAOYSA-N 0 0 145.187 -0.030 50 0 in-vitro ABAARN Cn1c(N)c(Cl)c(=O)n(C)c1=O 71774339 169033558 /nfs/dbraw/zinc/03/35/58/169033558.db2.gz JLWVAOFPDMHSFC-UHFFFAOYSA-N 0 0 189.602 -0.680 50 0 ABAARN Cn1c(N)nc2[nH]cnc2c1=O 12496101 169033694 /nfs/dbraw/zinc/03/36/94/169033694.db2.gz RFLVMTUMFYRZCB-UHFFFAOYSA-N 0 0 165.156 -0.761 50 0 endogenous,in-man ABAARN Cn1c(N)c(N=O)c(=O)[nH]c1=O 4284506 169033830 /nfs/dbraw/zinc/03/38/30/169033830.db2.gz AHOWVSJPUQTRNN-UHFFFAOYSA-N 0 0 170.128 -0.534 50 0 in-vitro ABAARN Cn1c(N)c(N=O)c(=O)n(C)c1=O 100018473 169033833 /nfs/dbraw/zinc/03/38/33/169033833.db2.gz MGBDANYXBKROBW-UHFFFAOYSA-N 0 0 184.155 -0.936 50 0 in-vitro ABAARN Cn1c(N)nc2cc[nH]c2c1=O 38995753 169033868 /nfs/dbraw/zinc/03/38/68/169033868.db2.gz WUCZWUCLYHUJPL-UHFFFAOYSA-N 0 0 164.168 -0.156 50 0 in-vitro ABAARN Cn1c(=O)[nH]c2[nH]c(=S)[nH]c2c1=O 4730747 169034546 /nfs/dbraw/zinc/03/45/46/169034546.db2.gz YTQUOFSGBFXRQN-UHFFFAOYSA-N 0 0 198.207 -0.349 50 0 ABAARN Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O 1845780 169034570 /nfs/dbraw/zinc/03/45/70/169034570.db2.gz QFDRTQONISXGJA-UHFFFAOYSA-N 0 0 182.139 -0.932 50 0 metabolite,world ABAARN Cn1c(=O)[nH]cc(CCO)c1=O 100124895 169034620 /nfs/dbraw/zinc/03/46/20/169034620.db2.gz XHBSZXCPGJJOOM-UHFFFAOYSA-N 0 0 170.168 -0.979 50 0 ABAARN Cn1c(=O)[nH]c(=S)[nH]c1=O 39095365 169034669 /nfs/dbraw/zinc/03/46/69/169034669.db2.gz DRAPHBPHAQWXOK-UHFFFAOYSA-N 0 0 159.170 -0.044 50 0 ABAARN Cn1c(N)nccc1=O 13354590 169034783 /nfs/dbraw/zinc/03/47/83/169034783.db2.gz GFSXUEPGKWYEHW-UHFFFAOYSA-N 0 0 125.131 -0.638 50 0 in-vitro ABAARN CN1C(=S)N=NC1N 18043370 169034992 /nfs/dbraw/zinc/03/49/92/169034992.db2.gz FMOWTLWMBHFCJY-UHFFFAOYSA-N 0 0 130.176 -0.314 50 0 in-vitro ABAARN Cn1c(=O)[nH]c(N)c(N=O)c1=O 5988615 169035019 /nfs/dbraw/zinc/03/50/19/169035019.db2.gz GUDXLMQIDACJSU-UHFFFAOYSA-N 0 0 170.128 -0.534 50 0 in-vitro ABAARN CN1C(=S)N=C(C(N)=O)C1N 17252861 169035394 /nfs/dbraw/zinc/03/53/94/169035394.db2.gz MPKNJHKYEJNMND-UHFFFAOYSA-N 0 0 172.213 -0.610 50 0 in-vitro ABAARN Cn1cc(C(=O)N2CCOCC2)cn1 32747718 169036233 /nfs/dbraw/zinc/03/62/33/169036233.db2.gz ZDQCEEUHOCERHC-UHFFFAOYSA-N 0 0 195.222 -0.108 50 0 ABAARN Cn1cc(C2N=NC(=S)N2N)cn1 26516623 169036511 /nfs/dbraw/zinc/03/65/11/169036511.db2.gz BSUKBYRTJFEECC-UHFFFAOYSA-N 0 0 196.239 -0.319 50 0 ABAARN Cn1cc(-c2nc(N)n[nH]2)cn1 20216100 169036609 /nfs/dbraw/zinc/03/66/09/169036609.db2.gz YGRJLYWCICJPHT-UHFFFAOYSA-N 0 0 164.172 -0.213 50 0 ABAARN Cn1cc(C(N)=O)cn1 34324446 169036616 /nfs/dbraw/zinc/03/66/16/169036616.db2.gz JHAHAUYJIIKYIC-UHFFFAOYSA-N 0 0 125.131 -0.481 50 0 in-vitro ABAARN Cn1cc(C(=O)CN)cn1 82410533 169036719 /nfs/dbraw/zinc/03/67/19/169036719.db2.gz GTODUQSLRPFYJX-UHFFFAOYSA-N 0 0 139.158 -0.439 50 0 ABAARN Cn1cc(C(N)=O)ccc1=O 895928 169036847 /nfs/dbraw/zinc/03/68/47/169036847.db2.gz JLQSXXWTCJPCBC-UHFFFAOYSA-N 0 0 152.153 -0.516 50 0 endogenous,in-man ABAARN Cn1cc(C(N)=O)c(N)n1 8783111 169036884 /nfs/dbraw/zinc/03/68/84/169036884.db2.gz AFVDRBOAZKXVQB-UHFFFAOYSA-N 0 0 140.146 -0.899 50 0 in-vitro ABAARN Cn1cc(CCO)cn1 19087703 169037455 /nfs/dbraw/zinc/03/74/55/169037455.db2.gz ZQEOCSYOGWFPTB-UHFFFAOYSA-N 0 0 126.159 -0.045 50 0 in-vitro ABAARN Cn1cc(C=O)c(=O)[nH]1 76571300 169037712 /nfs/dbraw/zinc/03/77/12/169037712.db2.gz OLXKOHGCSFTLSM-UHFFFAOYSA-N 0 0 126.115 -0.062 50 0 in-vitro ABAARN Cn1cc(C=O)c(N)n1 12370883 169038704 /nfs/dbraw/zinc/03/87/04/169038704.db2.gz UGWUYEXHMDPAMR-UHFFFAOYSA-N 0 0 125.131 -0.185 50 0 in-vitro ABAARN Cn1cc(CCO)nn1 52223090 169039047 /nfs/dbraw/zinc/03/90/47/169039047.db2.gz SXTKNASUNGVHQL-UHFFFAOYSA-N 0 0 127.147 -0.650 50 0 ABAARN Cn1cc(C=O)nn1 20443596 169039068 /nfs/dbraw/zinc/03/90/68/169039068.db2.gz FRJSHBUKQSGJNG-UHFFFAOYSA-N 0 0 111.104 -0.372 50 0 in-vitro ABAARN Cn1cc(CO)c(CO)n1 72209607 169039380 /nfs/dbraw/zinc/03/93/80/169039380.db2.gz HHQXXIOFIWYETE-UHFFFAOYSA-N 0 0 142.158 -0.595 50 0 ABAARN Cn1cc(N)c(C(N)=O)n1 2558393 169039458 /nfs/dbraw/zinc/03/94/58/169039458.db2.gz PKAKWMDYLMOHOG-UHFFFAOYSA-N 0 0 140.146 -0.899 50 0 in-vitro ABAARN Cn1cc(C[C@H]2CC(=O)NC2=O)cn1 100653434 169039513 /nfs/dbraw/zinc/03/95/13/169039513.db2.gz OBKBZGQJDDPDMG-ZETCQYMHSA-N 0 0 193.206 -0.375 50 0 in-vitro ABAARN Cn1cc(CO)sc1=O 226097161 169039887 /nfs/dbraw/zinc/03/98/87/169039887.db2.gz QVXCLVZYYMQWQB-UHFFFAOYSA-N 0 0 145.183 -0.061 50 0 ABAARN Cn1cc(CO)ccc1=O 95629956 169039891 /nfs/dbraw/zinc/03/98/91/169039891.db2.gz JTHPCDBYSXVGFM-UHFFFAOYSA-N 0 0 139.154 -0.122 50 0 in-vitro ABAARN Cn1cc(CO)cn1 2385022 169039910 /nfs/dbraw/zinc/03/99/10/169039910.db2.gz QSXREDPBMQKKAY-UHFFFAOYSA-N 0 0 112.132 -0.088 50 0 in-vitro ABAARN Cn1cc(N)nn1 19089902 169039912 /nfs/dbraw/zinc/03/99/12/169039912.db2.gz SHCBWIXMCAIFMC-UHFFFAOYSA-N 0 0 98.109 -0.603 50 0 in-vitro ABAARN Cn1cc(C[C@@H]2CC(=O)NC2=O)cn1 70676452 169039937 /nfs/dbraw/zinc/03/99/37/169039937.db2.gz OBKBZGQJDDPDMG-SSDOTTSWSA-N 0 0 193.206 -0.375 50 0 in-vitro ABAARN Cn1cc(F)c(=O)n(C)c1=O 2472821 169039967 /nfs/dbraw/zinc/03/99/67/169039967.db2.gz DDEWVRFHURYTHA-UHFFFAOYSA-N 0 0 158.132 -0.777 50 0 ABAARN Cn1cc(C[C@H](C[NH3+])C(=O)[O-])cn1 20579743 169040000 /nfs/dbraw/zinc/04/00/00/169040000.db2.gz UNIQHCDGGLCSGA-SSDOTTSWSA-N 0 0 183.211 -0.378 50 0 in-vitro ABAARN Cn1cc(CNN)cn1 20075416 169040029 /nfs/dbraw/zinc/04/00/29/169040029.db2.gz OBZVTCJIJODUFO-UHFFFAOYSA-N 0 0 126.163 -0.617 50 0 ABAARN Cn1cc(F)c(=O)[nH]c1=O 1639707 169040040 /nfs/dbraw/zinc/04/00/40/169040040.db2.gz PPCVYQHUOMISIG-UHFFFAOYSA-N 0 0 144.105 -0.787 50 0 ABAARN Cn1cc(C[C@@H]([NH3+])C(=O)[O-])cn1 20074861 169040116 /nfs/dbraw/zinc/04/01/16/169040116.db2.gz UXJDTZCOFCDIIW-ZCFIWIBFSA-N 0 0 169.184 -0.626 50 0 in-vitro ABAARN Cn1cc(N)ccc1=O 19268390 169040228 /nfs/dbraw/zinc/04/02/28/169040228.db2.gz OQHLYZTVUZZSRR-UHFFFAOYSA-N 0 0 124.143 -0.033 50 0 in-vitro ABAARN Cn1cc(C[C@@H](C[NH3+])C(=O)[O-])cn1 20579740 169040348 /nfs/dbraw/zinc/04/03/48/169040348.db2.gz UNIQHCDGGLCSGA-ZETCQYMHSA-N 0 0 183.211 -0.378 50 0 in-vitro ABAARN Cn1cc(N2CCNCC2=O)cn1 70651956 169040356 /nfs/dbraw/zinc/04/03/56/169040356.db2.gz QWCNINBVJBCGES-UHFFFAOYSA-N 0 0 180.211 -0.644 50 0 in-vitro ABAARN Cn1cc(N)c(N)n1 34491524 169040532 /nfs/dbraw/zinc/04/05/32/169040532.db2.gz LOQVLQHJQFWANA-UHFFFAOYSA-N 0 0 112.136 -0.416 50 0 in-vitro ABAARN Cn1cc(C[C@H]([NH3+])C(=O)[O-])cn1 20074863 169040633 /nfs/dbraw/zinc/04/06/33/169040633.db2.gz UXJDTZCOFCDIIW-LURJTMIESA-N 0 0 169.184 -0.626 50 0 in-vitro ABAARN Cn1cc(N2C(=O)C=CC2=O)cn1 35738012 169040664 /nfs/dbraw/zinc/04/06/64/169040664.db2.gz DFBVVTWZBAPQJN-UHFFFAOYSA-N 0 0 177.163 -0.151 50 0 in-vitro ABAARN Cn1cc(CS(N)(=O)=O)cn1 50350421 169040748 /nfs/dbraw/zinc/04/07/48/169040748.db2.gz PYHBPMYORLDKDX-UHFFFAOYSA-N 0 0 175.213 -0.791 50 0 in-vitro ABAARN Cn1cc(Cl)c(=O)n(C)c1=O 400591 169040789 /nfs/dbraw/zinc/04/07/89/169040789.db2.gz HZWXEMNPQCQGFC-UHFFFAOYSA-N 0 0 174.587 -0.263 50 0 in-vitro ABAARN Cn1cc(CO)nn1 39259543 169040817 /nfs/dbraw/zinc/04/08/17/169040817.db2.gz XKKMMJLWDOKNEW-UHFFFAOYSA-N 0 0 113.120 -0.693 50 0 in-vitro ABAARN Cn1cc([C@@H]2C[S@@](=O)CCN2)cn1 75125171 169041307 /nfs/dbraw/zinc/04/13/07/169041307.db2.gz QHLXQHDPPFILNJ-ISVAXAHUSA-N 0 0 199.279 -0.187 50 0 ABAARN Cn1cc([C@H]([NH3+])C(=O)[O-])cn1 20075420 169041351 /nfs/dbraw/zinc/04/13/51/169041351.db2.gz AVFMAEDZNWFUCD-YFKPBYRVSA-N 0 0 155.157 -0.496 50 0 biogenic,in-vitro ABAARN Cn1cc([C@@]2(C)NC(=O)NC2=O)cn1 82163916 169041372 /nfs/dbraw/zinc/04/13/72/169041372.db2.gz UNVQWERYRXJZJA-MRVPVSSYSA-N 0 0 194.194 -0.525 50 0 in-vitro ABAARN Cn1cc(N[C@@H]2CC(=O)NC2=O)cn1 102669803 169041392 /nfs/dbraw/zinc/04/13/92/169041392.db2.gz JJWJWNRUPITNOY-ZCFIWIBFSA-N 0 0 194.194 -0.753 50 0 ABAARN Cn1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])cn1 68949403 169041772 /nfs/dbraw/zinc/04/17/72/169041772.db2.gz LNJOGHQJZLGGLE-JGVFFNPUSA-N 0 0 195.222 -0.192 50 0 ABAARN Cn1cc(NC(N)=O)cn1 35247449 169041824 /nfs/dbraw/zinc/04/18/24/169041824.db2.gz NNAYHKROBBARLJ-UHFFFAOYSA-N 0 0 140.146 -0.089 50 0 ABAARN Cn1cc([C@@H]2NCCNC2=O)cn1 51924999 169041888 /nfs/dbraw/zinc/04/18/88/169041888.db2.gz LUWBVCUIWAYWIK-ZETCQYMHSA-N 0 0 180.211 -0.819 50 0 in-vitro ABAARN Cn1cc([C@@H]([NH3+])C(=O)[O-])cn1 20075417 169041910 /nfs/dbraw/zinc/04/19/10/169041910.db2.gz AVFMAEDZNWFUCD-RXMQYKEDSA-N 0 0 155.157 -0.496 50 0 biogenic,in-vitro ABAARN Cn1cc(S(N)(=O)=O)cn1 36379610 169041924 /nfs/dbraw/zinc/04/19/24/169041924.db2.gz WEBBAOGRCDKLTH-UHFFFAOYSA-N 0 0 161.186 -0.933 50 0 in-vitro ABAARN Cn1cc(NN)cn1 82687706 169042044 /nfs/dbraw/zinc/04/20/44/169042044.db2.gz ZOKGABPJDUBESW-UHFFFAOYSA-N 0 0 112.136 -0.294 50 0 ABAARN Cn1cc(N[C@H]2CC(=O)NC2=O)cn1 36853671 169042155 /nfs/dbraw/zinc/04/21/55/169042155.db2.gz JJWJWNRUPITNOY-LURJTMIESA-N 0 0 194.194 -0.753 50 0 ABAARN Cn1cc([C@@H](N)c2ncon2)cn1 36761925 169042370 /nfs/dbraw/zinc/04/23/70/169042370.db2.gz HTBXKJQHKYQMIO-ZCFIWIBFSA-N 0 0 179.183 -0.149 50 0 ABAARN CN1CC(=O)N=C1N 14246971 169042403 /nfs/dbraw/zinc/04/24/03/169042403.db2.gz BTXYOFGSUFEOLA-UHFFFAOYSA-N 0 0 113.120 -0.292 50 0 ABAARN Cn1cc([C@@H]2C[S@](=O)CCN2)cn1 75125176 169042437 /nfs/dbraw/zinc/04/24/37/169042437.db2.gz QHLXQHDPPFILNJ-SDBXPKJASA-N 0 0 199.279 -0.187 50 0 ABAARN Cn1cc([C@]2(C)NC(=O)NC2=O)cn1 82163910 169042678 /nfs/dbraw/zinc/04/26/78/169042678.db2.gz UNVQWERYRXJZJA-QMMMGPOBSA-N 0 0 194.194 -0.525 50 0 in-vitro ABAARN Cn1cc([C@H]2C[S@](=O)CCN2)cn1 75125179 169042737 /nfs/dbraw/zinc/04/27/37/169042737.db2.gz QHLXQHDPPFILNJ-OQPBUACISA-N 0 0 199.279 -0.187 50 0 ABAARN Cn1cc2cnn(C)c(=O)c2n1 95884013 169042772 /nfs/dbraw/zinc/04/27/72/169042772.db2.gz FBIGJKSPKVKFLF-UHFFFAOYSA-N 0 0 164.168 -0.333 50 0 ABAARN Cn1cc2nc[nH]c(=O)c2n1 90504903 169042808 /nfs/dbraw/zinc/04/28/08/169042808.db2.gz NCNHKGZVJKQTMB-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 in-vitro ABAARN Cn1cc[n+](C)c1C(=O)[O-] 15783138 169042848 /nfs/dbraw/zinc/04/28/48/169042848.db2.gz HESZXGSSISDCNI-UHFFFAOYSA-O 0 0 141.150 -0.452 50 0 ABAARN Cn1cc[nH]c(=O)c1=O 40546725 169042931 /nfs/dbraw/zinc/04/29/31/169042931.db2.gz DRAOJHYAARPEKO-UHFFFAOYSA-N 0 0 126.115 -0.926 50 0 ABAARN Cn1cc2cn[nH]c(=O)c2n1 95883924 169042989 /nfs/dbraw/zinc/04/29/89/169042989.db2.gz JWTHLUPHGPIRCC-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 in-vitro ABAARN Cn1cc2c(=O)[nH]cnc2n1 34268642 169043267 /nfs/dbraw/zinc/04/32/67/169043267.db2.gz WBXDLPBLGCAUFX-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 ABAARN Cn1cc([C@H]2C[S@@](=O)CCN2)cn1 75125174 169043560 /nfs/dbraw/zinc/04/35/60/169043560.db2.gz QHLXQHDPPFILNJ-AMIZOPFISA-N 0 0 199.279 -0.187 50 0 ABAARN Cn1cc[nH]c1=O 27657031 169043798 /nfs/dbraw/zinc/04/37/98/169043798.db2.gz PXHFWPOPKVWXQT-UHFFFAOYSA-N 0 0 98.105 -0.287 50 0 ABAARN Cn1cc([C@H]2NCCNC2=O)cn1 51924997 169043909 /nfs/dbraw/zinc/04/39/09/169043909.db2.gz LUWBVCUIWAYWIK-SSDOTTSWSA-N 0 0 180.211 -0.819 50 0 in-vitro ABAARN Cn1cc([C@H](N)c2ncon2)cn1 36761924 169044013 /nfs/dbraw/zinc/04/40/13/169044013.db2.gz HTBXKJQHKYQMIO-LURJTMIESA-N 0 0 179.183 -0.149 50 0 ABAARN Cn1ccc(C(=O)CN)n1 82410505 169044298 /nfs/dbraw/zinc/04/42/98/169044298.db2.gz NFJPGYSKMKOTQD-UHFFFAOYSA-N 0 0 139.158 -0.439 50 0 ABAARN Cn1ccc(=O)n(C)c1=O 163290 169044561 /nfs/dbraw/zinc/04/45/61/169044561.db2.gz JSDBKAHWADVXFU-UHFFFAOYSA-N 0 0 140.142 -0.916 50 0 endogenous,in-man ABAARN Cn1ccc(C(N)=O)n1 13466603 169044951 /nfs/dbraw/zinc/04/49/51/169044951.db2.gz DBSMXZFYDNXILM-UHFFFAOYSA-N 0 0 125.131 -0.481 50 0 in-vitro ABAARN Cn1ccc(=O)[nH]c1=O 409298 169045497 /nfs/dbraw/zinc/04/54/97/169045497.db2.gz XBCXJKGHPABGSD-UHFFFAOYSA-N 0 0 126.115 -0.926 50 0 in-vitro ABAARN Cn1ccc(C(N)=O)cc1=O 337051 169045513 /nfs/dbraw/zinc/04/55/13/169045513.db2.gz QASWUZCGTOFYBR-UHFFFAOYSA-N 0 0 152.153 -0.516 50 0 in-vitro ABAARN Cn1ccc(=O)c(C(N)=O)c1 895930 169045767 /nfs/dbraw/zinc/04/57/67/169045767.db2.gz KTLRWTOPTKGYQY-UHFFFAOYSA-N 0 0 152.153 -0.516 50 0 endogenous,in-man ABAARN Cn1ccc2c(c1=O)n(C)c(=O)n2C 5031081 169046038 /nfs/dbraw/zinc/04/60/38/169046038.db2.gz NHZOTXHLONSBPN-UHFFFAOYSA-N 0 0 193.206 -0.424 50 0 ABAARN Cn1ccc([C@H]([NH3+])C(=O)[O-])n1 82406786 169046464 /nfs/dbraw/zinc/04/64/64/169046464.db2.gz HGBSVXFPVKFRPZ-YFKPBYRVSA-N 0 0 155.157 -0.496 50 0 biogenic ABAARN Cn1ccc([C@@H]([NH3+])C(=O)[O-])n1 82406787 169046517 /nfs/dbraw/zinc/04/65/17/169046517.db2.gz HGBSVXFPVKFRPZ-RXMQYKEDSA-N 0 0 155.157 -0.496 50 0 biogenic ABAARN Cn1ccc(N)cc1=O 39629246 169046753 /nfs/dbraw/zinc/04/67/53/169046753.db2.gz CRGNLDFNDMPVBN-UHFFFAOYSA-N 0 0 124.143 -0.033 50 0 in-vitro ABAARN Cn1ccc(S(N)(=O)=O)n1 34381445 169046910 /nfs/dbraw/zinc/04/69/10/169046910.db2.gz CROYEWDIUWFDJI-UHFFFAOYSA-N 0 0 161.186 -0.933 50 0 in-vitro ABAARN Cn1ccc(N)nc1=O 966672 169046995 /nfs/dbraw/zinc/04/69/95/169046995.db2.gz HWPZZUQOWRWFDB-UHFFFAOYSA-N 0 0 125.131 -0.638 50 0 in-vivo ABAARN Cn1ccc(CO)n1 12370360 169047035 /nfs/dbraw/zinc/04/70/35/169047035.db2.gz WCKJRVKJTUIAFW-UHFFFAOYSA-N 0 0 112.132 -0.088 50 0 in-vitro ABAARN Cn1ccc(NN)n1 86782780 169047175 /nfs/dbraw/zinc/04/71/75/169047175.db2.gz GCQKCJXOYJFHJA-UHFFFAOYSA-N 0 0 112.136 -0.294 50 0 in-vitro ABAARN Cn1ccc(CO)cc1=O 39078594 169047257 /nfs/dbraw/zinc/04/72/57/169047257.db2.gz ZBAXPNQGKAJZAZ-UHFFFAOYSA-N 0 0 139.154 -0.122 50 0 in-vitro ABAARN Cn1cccc(N)c1=O 34628466 169047838 /nfs/dbraw/zinc/04/78/38/169047838.db2.gz IHSBTHXDCVIBPF-UHFFFAOYSA-N 0 0 124.143 -0.033 50 0 in-vitro ABAARN Cn1cccc(CO)c1=O 72193733 169048106 /nfs/dbraw/zinc/04/81/06/169048106.db2.gz ILPQOFRAYWDXCJ-UHFFFAOYSA-N 0 0 139.154 -0.122 50 0 in-vitro ABAARN Cn1cccnc1=N 100062372 169049065 /nfs/dbraw/zinc/04/90/65/169049065.db2.gz PTCUWHZWXMQWHX-UHFFFAOYSA-N 0 0 109.132 -0.100 50 0 ABAARN Cn1ccccc1=NN 255962088 169049206 /nfs/dbraw/zinc/04/92/06/169049206.db2.gz AGQSTVBBSLABBN-UHFFFAOYSA-N 0 0 123.159 -0.201 50 0 in-vitro ABAARN Cn1cccc1S(N)(=O)=O 82405305 169049631 /nfs/dbraw/zinc/04/96/31/169049631.db2.gz CVGYKDZPLVGJAH-UHFFFAOYSA-N 0 0 160.198 -0.328 50 0 ABAARN Cn1cccnc1=O 1733136 169049980 /nfs/dbraw/zinc/04/99/80/169049980.db2.gz LQKMCBPMBNUKSU-UHFFFAOYSA-N 0 0 110.116 -0.220 50 0 in-vitro ABAARN Cn1cccc1CNn1nnnc1N 7601988 169050495 /nfs/dbraw/zinc/05/04/95/169050495.db2.gz CFTZDUNNAUUWCP-UHFFFAOYSA-N 0 0 193.214 -0.663 50 0 ABAARN Cn1ccnc1C(=O)N1CCOCC1 8733640 169050837 /nfs/dbraw/zinc/05/08/37/169050837.db2.gz XYRWCLMIDVZEIN-UHFFFAOYSA-N 0 0 195.222 -0.108 50 0 ABAARN Cn1ccnc1C(=N)NO 75848109 169051390 /nfs/dbraw/zinc/05/13/90/169051390.db2.gz GCPLWHURMWIDSY-UHFFFAOYSA-N 0 0 140.146 -0.276 50 0 ABAARN Cn1ccnc1C(N)=O 1401586 169051481 /nfs/dbraw/zinc/05/14/81/169051481.db2.gz UIKPUVLIJJJXNA-UHFFFAOYSA-N 0 0 125.131 -0.481 50 0 ABAARN Cn1ccnc1CCO 32249907 169051558 /nfs/dbraw/zinc/05/15/58/169051558.db2.gz KPPOELHCPSMOQP-UHFFFAOYSA-N 0 0 126.159 -0.045 50 0 in-vitro ABAARN Cn1ccnc1CO 3883461 169051581 /nfs/dbraw/zinc/05/15/81/169051581.db2.gz CDQDMLWGTVLQEE-UHFFFAOYSA-N 0 0 112.132 -0.088 50 0 in-vitro ABAARN Cn1ccnc1CNN 40539529 169051650 /nfs/dbraw/zinc/05/16/50/169051650.db2.gz LQXHNBIVLOIELR-UHFFFAOYSA-N 0 0 126.163 -0.617 50 0 in-vitro ABAARN Cn1ccnc(N)c1=O 61749427 169052711 /nfs/dbraw/zinc/05/27/11/169052711.db2.gz YMOXKDYLIMQTSS-UHFFFAOYSA-N 0 0 125.131 -0.638 50 0 ABAARN Cn1ccnc(NN)c1=O 61747259 169052800 /nfs/dbraw/zinc/05/28/00/169052800.db2.gz RBSMUNOPWWBNQF-UHFFFAOYSA-N 0 0 140.146 -0.934 50 0 in-vitro ABAARN Cn1cnc(C(N)=O)c1N 32918954 169053103 /nfs/dbraw/zinc/05/31/03/169053103.db2.gz UZHKJZZQGXMAKP-UHFFFAOYSA-N 0 0 140.146 -0.899 50 0 ABAARN Cn1cnc(=O)[nH]1 100542288 169053225 /nfs/dbraw/zinc/05/32/25/169053225.db2.gz GBALMULMVZYLHW-UHFFFAOYSA-N 0 0 99.093 -0.892 50 0 ABAARN Cn1ccnn1 6072431 169053759 /nfs/dbraw/zinc/05/37/59/169053759.db2.gz JWAWEQBUZOGIBZ-UHFFFAOYSA-N 0 0 83.094 -0.185 50 0 ABAARN Cn1ccnc1S(N)(=O)=O 34552198 169054393 /nfs/dbraw/zinc/05/43/93/169054393.db2.gz BKQJQGVEAVLYDW-UHFFFAOYSA-N 0 0 161.186 -0.933 50 0 in-vitro ABAARN Cn1cnc(C(N)=O)c1 34310940 169054488 /nfs/dbraw/zinc/05/44/88/169054488.db2.gz AWDCMXSTPBEJMX-UHFFFAOYSA-N 0 0 125.131 -0.481 50 0 in-vitro ABAARN Cn1cn[nH]c1=O 38301365 169054635 /nfs/dbraw/zinc/05/46/35/169054635.db2.gz LCIMTQHLKRQXAS-UHFFFAOYSA-N 0 0 99.093 -0.892 50 0 in-vitro ABAARN Cn1cnc(=O)c2nc[nH]c21 1691257 169054721 /nfs/dbraw/zinc/05/47/21/169054721.db2.gz VMOIVMBFRBQQFB-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 ABAARN Cn1cnc(S(N)(=O)=O)c1Cl 987782 169054865 /nfs/dbraw/zinc/05/48/65/169054865.db2.gz PQCNACQWOIFIBK-UHFFFAOYSA-N 0 0 195.631 -0.279 50 0 in-vitro ABAARN Cn1cnc(CO)c1 3880803 169054999 /nfs/dbraw/zinc/05/49/99/169054999.db2.gz NLEAEGDBKRBJAP-UHFFFAOYSA-N 0 0 112.132 -0.088 50 0 in-vitro ABAARN Cn1cnc2c(=O)[nH]c(N)nc21 39178 169055105 /nfs/dbraw/zinc/05/51/05/169055105.db2.gz UUWJNBOCAPUTBK-UHFFFAOYSA-N 0 0 165.156 -0.761 50 0 biogenic,in-vivo ABAARN Cn1cnc(S(N)(=O)=O)c1 1038936 169055163 /nfs/dbraw/zinc/05/51/63/169055163.db2.gz QBJSSOBNVYDCDQ-UHFFFAOYSA-N 0 0 161.186 -0.933 50 0 in-vitro ABAARN Cn1cnc(N)c2ncnc1-2 100003619 169055385 /nfs/dbraw/zinc/05/53/85/169055385.db2.gz FSASIHFSFGAIJM-UHFFFAOYSA-N 0 0 149.157 -0.103 50 0 endogenous,in-man ABAARN Cn1cnc(CCO)c1 39189107 169055704 /nfs/dbraw/zinc/05/57/04/169055704.db2.gz HFVTWLTWRVRJLS-UHFFFAOYSA-N 0 0 126.159 -0.045 50 0 ABAARN Cn1cnc(N)cc1=O 32151413 169055750 /nfs/dbraw/zinc/05/57/50/169055750.db2.gz KSRSEUOJMZPSFL-UHFFFAOYSA-N 0 0 125.131 -0.638 50 0 in-vitro ABAARN Cn1cnc(CO)n1 38582180 169055860 /nfs/dbraw/zinc/05/58/60/169055860.db2.gz WEDYTSQNYJKOPC-UHFFFAOYSA-N 0 0 113.120 -0.693 50 0 in-vitro ABAARN Cn1cnc(N)c1C(N)=O 1581335 169055876 /nfs/dbraw/zinc/05/58/76/169055876.db2.gz QZDBHTVZARFFPC-UHFFFAOYSA-N 0 0 140.146 -0.899 50 0 in-vitro ABAARN Cn1cnc2c(=O)[nH]cnc21 8614604 169055950 /nfs/dbraw/zinc/05/59/50/169055950.db2.gz PESGUQRDJASXOR-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 in-vitro ABAARN Cn1cnc2[nH]cnc2c1=O 4715091 169056065 /nfs/dbraw/zinc/05/60/65/169056065.db2.gz KIQMCGMHGVXDFW-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 endogenous,in-man ABAARN Cn1cnc(C=O)n1 20443621 169056110 /nfs/dbraw/zinc/05/61/10/169056110.db2.gz NLBSACQGJDXXNQ-UHFFFAOYSA-N 0 0 111.104 -0.372 50 0 ABAARN Cn1cnc(C[C@@H]([NH3+])C(=O)[O-])c1 1605692 169056178 /nfs/dbraw/zinc/05/61/78/169056178.db2.gz BRMWTNUJHUMWMS-ZCFIWIBFSA-N 0 0 169.184 -0.626 50 0 in-vitro ABAARN Cn1cnc2c(N)ncnc21 330548 169056246 /nfs/dbraw/zinc/05/62/46/169056246.db2.gz WRXCXOUDSPTXNX-UHFFFAOYSA-N 0 0 149.157 -0.055 50 0 biogenic,in-vivo ABAARN Cn1cnc(N)n1 13451776 169056305 /nfs/dbraw/zinc/05/63/05/169056305.db2.gz CNSCXLZIKKHZND-UHFFFAOYSA-N 0 0 98.109 -0.603 50 0 in-vitro ABAARN Cn1cnc2c(cnn2C)c1=O 1576828 169056366 /nfs/dbraw/zinc/05/63/66/169056366.db2.gz PVQKQWMEXZGTMR-UHFFFAOYSA-N 0 0 164.168 -0.333 50 0 ABAARN Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1 2563973 169056703 /nfs/dbraw/zinc/05/67/03/169056703.db2.gz BRMWTNUJHUMWMS-LURJTMIESA-N 0 0 169.184 -0.626 50 0 endogenous,in-man ABAARN Cn1cnc2c(N)nc(N)nc21 26180281 169056850 /nfs/dbraw/zinc/05/68/50/169056850.db2.gz NMJOZGVQPPGGFV-UHFFFAOYSA-N 0 0 164.172 -0.472 50 0 ABAARN Cn1cnc2c1C(=O)NCC2 82408165 169056898 /nfs/dbraw/zinc/05/68/98/169056898.db2.gz LACBVKHPZBJPBO-UHFFFAOYSA-N 0 0 151.169 -0.294 50 0 ABAARN Cn1cncc1C[C@H]([NH3+])C(=O)[O-] 895514 169057138 /nfs/dbraw/zinc/05/71/38/169057138.db2.gz JDHILDINMRGULE-LURJTMIESA-N 0 0 169.184 -0.626 50 0 endogenous,in-man ABAARN Cn1cncc1C(N)=O 16123785 169057143 /nfs/dbraw/zinc/05/71/43/169057143.db2.gz FFEDTKQANJQNBP-UHFFFAOYSA-N 0 0 125.131 -0.481 50 0 in-vitro ABAARN Cn1cnc2ncnc(N)c21 901320 169057165 /nfs/dbraw/zinc/05/71/65/169057165.db2.gz HCGHYQLFMPXSDU-UHFFFAOYSA-N 0 0 149.157 -0.055 50 0 endogenous,in-man ABAARN Cn1cncc1CO 158991 169057614 /nfs/dbraw/zinc/05/76/14/169057614.db2.gz PXGQMYCEAWZJJF-UHFFFAOYSA-N 0 0 112.132 -0.088 50 0 in-vitro ABAARN Cn1cnc2snnc2c1=O 1416878 169057869 /nfs/dbraw/zinc/05/78/69/169057869.db2.gz OLWBOWAVRSOKFV-UHFFFAOYSA-N 0 0 168.181 -0.215 50 0 ABAARN Cn1cncc1CNN 44076364 169057967 /nfs/dbraw/zinc/05/79/67/169057967.db2.gz HIPCZDJJSWENJP-UHFFFAOYSA-N 0 0 126.163 -0.617 50 0 in-vitro ABAARN Cn1cnc2ncnc-2c1N 100053681 169057972 /nfs/dbraw/zinc/05/79/72/169057972.db2.gz HPZMWTNATZPBIH-UHFFFAOYSA-N 0 0 149.157 -0.103 50 0 endogenous,in-man ABAARN Cn1cncn1 2034214 169058008 /nfs/dbraw/zinc/05/80/08/169058008.db2.gz MWZDIEIXRBWPLG-UHFFFAOYSA-N 0 0 83.094 -0.185 50 0 in-vitro ABAARN Cn1cnnc1 2015840 169058084 /nfs/dbraw/zinc/05/80/84/169058084.db2.gz XILPCSMEKCBYFO-UHFFFAOYSA-N 0 0 83.094 -0.185 50 0 in-vitro ABAARN Cn1cncc1C[C@@H]([NH3+])C(=O)[O-] 2539727 169058209 /nfs/dbraw/zinc/05/82/09/169058209.db2.gz JDHILDINMRGULE-ZCFIWIBFSA-N 0 0 169.184 -0.626 50 0 biogenic,in-vitro ABAARN Cn1cncc1CCO 44380100 169058217 /nfs/dbraw/zinc/05/82/17/169058217.db2.gz NFMVPDIGCAXICP-UHFFFAOYSA-N 0 0 126.159 -0.045 50 0 in-vitro ABAARN Cn1cnc2nc[nH]c(=O)c21 16892953 169058649 /nfs/dbraw/zinc/05/86/49/169058649.db2.gz CBQMKYHLDADRLN-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 in-man ABAARN Cn1cnc2nc(N)[nH]c(=O)c21 8613011 169058671 /nfs/dbraw/zinc/05/86/71/169058671.db2.gz FZWGECJQACGGTI-UHFFFAOYSA-N 0 0 165.156 -0.761 50 0 endogenous,in-man ABAARN Cn1cnnc1SCC(N)=O 1430876 169059030 /nfs/dbraw/zinc/05/90/30/169059030.db2.gz MZVKBZQZWVWQPX-UHFFFAOYSA-N 0 0 172.213 -0.608 50 0 ABAARN Cn1nc(C(=O)[O-])c2c1CC[NH2+]C2 54957051 169059109 /nfs/dbraw/zinc/05/91/09/169059109.db2.gz OBPGLHYECZFZNH-UHFFFAOYSA-N 0 0 181.195 -0.236 50 0 ABAARN Cn1cnnc1CCO 75864377 169059337 /nfs/dbraw/zinc/05/93/37/169059337.db2.gz NXWMWQORWYXEHP-UHFFFAOYSA-N 0 0 127.147 -0.650 50 0 in-vitro ABAARN Cn1cnnc1NN 3194504 169059494 /nfs/dbraw/zinc/05/94/94/169059494.db2.gz GFXMEDWBAKFSLR-UHFFFAOYSA-N 0 0 113.124 -0.899 50 0 ABAARN Cn1cnnn1 6072451 169059538 /nfs/dbraw/zinc/05/95/38/169059538.db2.gz OMAFFHIGWTVZOH-UHFFFAOYSA-N 0 0 84.082 -0.790 50 0 in-vitro ABAARN Cn1cnnc1N 16977393 169059797 /nfs/dbraw/zinc/05/97/97/169059797.db2.gz UQUDZKOREXYFDJ-UHFFFAOYSA-N 0 0 98.109 -0.603 50 0 in-vitro ABAARN Cn1cnnc1SCCO 35109328 169059837 /nfs/dbraw/zinc/05/98/37/169059837.db2.gz DRUCMHXNYWROHL-UHFFFAOYSA-N 0 0 159.214 -0.101 50 0 ABAARN Cn1cnnc1CO 34723020 169059935 /nfs/dbraw/zinc/05/99/35/169059935.db2.gz CIFUFRVSHZKBEO-UHFFFAOYSA-N 0 0 113.120 -0.693 50 0 in-vitro ABAARN Cn1cnnc1[C@H]1COCCN1 82853700 169060298 /nfs/dbraw/zinc/06/02/98/169060298.db2.gz PXJLRXDYJVQFRR-ZCFIWIBFSA-N 0 0 168.200 -0.524 50 0 ABAARN Cn1nc(Br)nc1NN 49584955 169060331 /nfs/dbraw/zinc/06/03/31/169060331.db2.gz LNUUAIXKGVBAPO-UHFFFAOYSA-N 0 0 192.020 -0.137 50 0 in-vitro ABAARN Cn1nc(C(=O)[O-])c2c1C[NH2+]CC2 84309596 169060349 /nfs/dbraw/zinc/06/03/49/169060349.db2.gz SUOHYEHWIUCMSQ-UHFFFAOYSA-N 0 0 181.195 -0.236 50 0 ABAARN Cn1cnnc1[C@@H]1COCCN1 82853699 169060372 /nfs/dbraw/zinc/06/03/72/169060372.db2.gz PXJLRXDYJVQFRR-LURJTMIESA-N 0 0 168.200 -0.524 50 0 ABAARN Cn1nc(N)sc1=O 97053669 169060872 /nfs/dbraw/zinc/06/08/72/169060872.db2.gz DRGWKSHHDVBZPR-UHFFFAOYSA-N 0 0 131.160 -0.576 50 0 in-vitro ABAARN Cn1nc(CO)cc1N 95098630 169060995 /nfs/dbraw/zinc/06/09/95/169060995.db2.gz ZTKXEYGIPCXWTN-UHFFFAOYSA-N 0 0 127.147 -0.505 50 0 ABAARN Cn1nc(N)c2nccnc21 16981435 169061039 /nfs/dbraw/zinc/06/10/39/169061039.db2.gz MWQHOOMZLJTKGL-UHFFFAOYSA-N 0 0 149.157 -0.055 50 0 ABAARN Cn1nc(N)ccc1=O 34723680 169061396 /nfs/dbraw/zinc/06/13/96/169061396.db2.gz NITHEPQEHPCCKD-UHFFFAOYSA-N 0 0 125.131 -0.638 50 0 in-vitro ABAARN Cn1[n-]c(CC[NH3+])cc1=O 100462076 169061482 /nfs/dbraw/zinc/06/14/82/169061482.db2.gz JERKQURQTSFRIP-UHFFFAOYSA-N 0 0 141.174 -0.373 50 0 ABAARN Cn1nc(N)cc1CN1CCOCC1 72209673 169061681 /nfs/dbraw/zinc/06/16/81/169061681.db2.gz LZRIDYAGASMSEG-UHFFFAOYSA-N 0 0 196.254 -0.166 50 0 ABAARN Cn1nc(N)cc1C(N)=O 72209476 169061874 /nfs/dbraw/zinc/06/18/74/169061874.db2.gz HCFWBNDFFGDAHJ-UHFFFAOYSA-N 0 0 140.146 -0.899 50 0 ABAARN Cn1nc(CO)c2c(=O)[nH]cnc21 75629428 169061881 /nfs/dbraw/zinc/06/18/81/169061881.db2.gz WVBOGVTUZWACBM-UHFFFAOYSA-N 0 0 180.167 -0.851 50 0 ABAARN Cn1nc(N)cc1N 40907122 169062065 /nfs/dbraw/zinc/06/20/65/169062065.db2.gz WKMWPNCWMKQIER-UHFFFAOYSA-N 0 0 112.136 -0.416 50 0 ABAARN Cn1nc(N)cc1CO 72209692 169062136 /nfs/dbraw/zinc/06/21/36/169062136.db2.gz DHRJVHQQCJCUNW-UHFFFAOYSA-N 0 0 127.147 -0.505 50 0 ABAARN Cn1nc(C(N)=O)cc1N 82822279 169062137 /nfs/dbraw/zinc/06/21/37/169062137.db2.gz GEPIEDRYDYIPHS-UHFFFAOYSA-N 0 0 140.146 -0.899 50 0 ABAARN Cn1nc(Cl)nc1NN 66324227 169062145 /nfs/dbraw/zinc/06/21/45/169062145.db2.gz SBXDCYZJZQXOLT-UHFFFAOYSA-N 0 0 147.569 -0.246 50 0 ABAARN Cn1nc(N)c2c(=O)[nH]cnc21 75546584 169062155 /nfs/dbraw/zinc/06/21/55/169062155.db2.gz KTSXHMMOCZUKOW-UHFFFAOYSA-N 0 0 165.156 -0.761 50 0 ABAARN Cn1[nH]c(N)cc1=O 100003461 169062162 /nfs/dbraw/zinc/06/21/62/169062162.db2.gz XARJRWUJVNCNKO-UHFFFAOYSA-N 0 0 113.120 -0.292 50 0 ABAARN Cn1nc(N)nc1N1CCOCC1 39317995 169062261 /nfs/dbraw/zinc/06/22/61/169062261.db2.gz FQKGETZTIZBGTR-UHFFFAOYSA-N 0 0 183.215 -0.766 50 0 ABAARN Cn1ncc(C(=O)NC2CC2)c1N 82697276 169062430 /nfs/dbraw/zinc/06/24/30/169062430.db2.gz OXCNMRNZAPREQZ-UHFFFAOYSA-N 0 0 180.211 -0.106 50 0 ABAARN Cn1ncc(CCCO)n1 299805410 169062482 /nfs/dbraw/zinc/06/24/82/169062482.db2.gz MVGZDQOVTSHRQZ-UHFFFAOYSA-N 0 0 141.174 -0.260 50 0 ABAARN Cn1nc[nH]c1=O 38886762 169062666 /nfs/dbraw/zinc/06/26/66/169062666.db2.gz ILQNVRGOXXBGCI-UHFFFAOYSA-N 0 0 99.093 -0.892 50 0 ABAARN Cn1ncc(C(=O)[O-])c1C[NH3+] 82406770 169062823 /nfs/dbraw/zinc/06/28/23/169062823.db2.gz APDWEOHMKZPSCB-UHFFFAOYSA-N 0 0 155.157 -0.423 50 0 in-vitro ABAARN Cn1[n-]c2c(c1=O)CC[NH2+]C2 104729209 169062942 /nfs/dbraw/zinc/06/29/42/169062942.db2.gz IOGFIGKXTCZSJR-UHFFFAOYSA-N 0 0 153.185 -0.229 50 0 ABAARN Cn1ncc(C=O)c1N 12370882 169062993 /nfs/dbraw/zinc/06/29/93/169062993.db2.gz NDGIYFSWJGZTRC-UHFFFAOYSA-N 0 0 125.131 -0.185 50 0 in-vitro ABAARN Cn1ncc(C(N)=O)c1N 160889 169063308 /nfs/dbraw/zinc/06/33/08/169063308.db2.gz JGSQVTVXGXOSCH-UHFFFAOYSA-N 0 0 140.146 -0.899 50 0 in-vitro ABAARN Cn1nc2c(c1N)CNC2 18412142 169063842 /nfs/dbraw/zinc/06/38/42/169063842.db2.gz VTFZKDNSFQMFDC-UHFFFAOYSA-N 0 0 138.174 -0.395 50 0 ABAARN Cn1ncc(N)c1N 34079614 169064325 /nfs/dbraw/zinc/06/43/25/169064325.db2.gz XOAXOKSJNVLLHZ-UHFFFAOYSA-N 0 0 112.136 -0.416 50 0 in-vitro ABAARN Cn1ncc2c(=O)[nH]ncc21 337139 169064345 /nfs/dbraw/zinc/06/43/45/169064345.db2.gz KYHNYDPMLWCPCR-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 ABAARN Cn1ncc(N)n1 19088827 169064542 /nfs/dbraw/zinc/06/45/42/169064542.db2.gz LJTBHMBVLJIZJE-UHFFFAOYSA-N 0 0 98.109 -0.603 50 0 in-vitro ABAARN Cn1ncc(CO)n1 166371483 169064918 /nfs/dbraw/zinc/06/49/18/169064918.db2.gz RTCYUGLJCAPLPD-UHFFFAOYSA-N 0 0 113.120 -0.693 50 0 ABAARN Cn1ncc2c(NCCO)ncnc21 1576845 169065078 /nfs/dbraw/zinc/06/50/78/169065078.db2.gz SBIPJPUEWYCJJM-UHFFFAOYSA-N 0 0 193.210 -0.233 50 0 ABAARN Cn1ncc2c(=O)[nH]cnc21 18166871 169065452 /nfs/dbraw/zinc/06/54/52/169065452.db2.gz CDJQIJFWTUEUFF-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 in-vitro ABAARN Cn1ncc2c(=O)[nH]c(N)nc21 16889921 169065625 /nfs/dbraw/zinc/06/56/25/169065625.db2.gz KHAZXEOBCQIOSS-UHFFFAOYSA-N 0 0 165.156 -0.761 50 0 ABAARN Cn1ncc(N)cc1=O 39017098 169065701 /nfs/dbraw/zinc/06/57/01/169065701.db2.gz YIAQLMJPMMISNQ-UHFFFAOYSA-N 0 0 125.131 -0.638 50 0 ABAARN Cn1ncc2c(=O)[nH]nnc21 17421103 169065798 /nfs/dbraw/zinc/06/57/98/169065798.db2.gz LORDCFNFXHSGFR-UHFFFAOYSA-N 0 0 151.129 -0.536 50 0 ABAARN Cn1ncc(N)c1C(N)=O 2565710 169065803 /nfs/dbraw/zinc/06/58/03/169065803.db2.gz QGURFMMGHWBSEV-UHFFFAOYSA-N 0 0 140.146 -0.899 50 0 in-vitro ABAARN Cn1ncc2c(N)nc(N)nc21 90411778 169066103 /nfs/dbraw/zinc/06/61/03/169066103.db2.gz YSPQGNGXICAQJJ-UHFFFAOYSA-N 0 0 164.172 -0.472 50 0 ABAARN Cn1ncc(S(N)(=O)=O)c1Cl 34476806 169066280 /nfs/dbraw/zinc/06/62/80/169066280.db2.gz TYNAQBDBPNWNIV-UHFFFAOYSA-N 0 0 195.631 -0.279 50 0 ABAARN Cn1ncc2c(N)ncnc21 487725 169066338 /nfs/dbraw/zinc/06/63/38/169066338.db2.gz JBMTUXVKTGBMLE-UHFFFAOYSA-N 0 0 149.157 -0.055 50 0 biogenic,in-vitro ABAARN Cn1ncc2c(N)nncc21 337147 169066356 /nfs/dbraw/zinc/06/63/56/169066356.db2.gz MUWYQFOVWMBJDF-UHFFFAOYSA-N 0 0 149.157 -0.055 50 0 ABAARN Cn1nccc(N)c1=O 39396638 169066578 /nfs/dbraw/zinc/06/65/78/169066578.db2.gz IYGZSLRPKFUJMR-UHFFFAOYSA-N 0 0 125.131 -0.638 50 0 ABAARN Cn1ncc2ncnc(N)c21 39052632 169066643 /nfs/dbraw/zinc/06/66/43/169066643.db2.gz WFQKKZBONXZYLH-UHFFFAOYSA-N 0 0 149.157 -0.055 50 0 ABAARN Cn1ncc2c[nH]nc2c1=O 82164244 169066727 /nfs/dbraw/zinc/06/67/27/169066727.db2.gz OZBRGXVUBRMPFG-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 ABAARN Cn1ncc2nc[nH]c(=O)c21 8642693 169066772 /nfs/dbraw/zinc/06/67/72/169066772.db2.gz JAFSZKZHCNWJIY-UHFFFAOYSA-N 0 0 150.141 -0.343 50 0 ABAARN Cn1ncc2cnc(N)nc21 66322910 169066826 /nfs/dbraw/zinc/06/68/26/169066826.db2.gz ZOWILPJYHWRBSN-UHFFFAOYSA-N 0 0 149.157 -0.055 50 0 ABAARN Cn1ncnc1[C@@H]1COCCN1 82853653 169067086 /nfs/dbraw/zinc/06/70/86/169067086.db2.gz NZGWFUAWSYUJDP-LURJTMIESA-N 0 0 168.200 -0.524 50 0 in-vitro ABAARN Cn1ncnc1NN 253405132 169067429 /nfs/dbraw/zinc/06/74/29/169067429.db2.gz RVFCAVHVKKPYQO-UHFFFAOYSA-N 0 0 113.124 -0.899 50 0 ABAARN Cn1nccc1S(N)(=O)=O 69022235 169067536 /nfs/dbraw/zinc/06/75/36/169067536.db2.gz ZBJCDJIOGZUTPM-UHFFFAOYSA-N 0 0 161.186 -0.933 50 0 ABAARN Cn1nccc1NN 95883674 169067804 /nfs/dbraw/zinc/06/78/04/169067804.db2.gz QPBNHPQQVPNGQA-UHFFFAOYSA-N 0 0 112.136 -0.294 50 0 in-vitro ABAARN Cn1nnc(Br)n1 164923700 169067854 /nfs/dbraw/zinc/06/78/54/169067854.db2.gz FTCJTCRPKDANII-UHFFFAOYSA-N 0 0 162.978 -0.027 50 0 in-vitro ABAARN Cn1ncnc1N 1067758 169067923 /nfs/dbraw/zinc/06/79/23/169067923.db2.gz XBTDXUGMCUNQDP-UHFFFAOYSA-N 0 0 98.109 -0.603 50 0 in-vitro ABAARN Cn1nnc(=S)[nH]1 8100930 169067927 /nfs/dbraw/zinc/06/79/27/169067927.db2.gz RLRIYDBAFPKSRC-UHFFFAOYSA-N 0 0 116.149 -0.501 50 0 ABAARN Cn1nccn1 6072452 169067956 /nfs/dbraw/zinc/06/79/56/169067956.db2.gz NGCXHCGUQHIOLZ-UHFFFAOYSA-N 0 0 83.094 -0.185 50 0 ABAARN Cn1nnc(C=O)n1 38887773 169067984 /nfs/dbraw/zinc/06/79/84/169067984.db2.gz PPAQSZMPTHGKSE-UHFFFAOYSA-N 0 0 112.092 -0.977 50 0 in-vitro ABAARN Cn1ncnc1CO 22060844 169068099 /nfs/dbraw/zinc/06/80/99/169068099.db2.gz QUAQZVSGXQVIEP-UHFFFAOYSA-N 0 0 113.120 -0.693 50 0 in-vitro ABAARN Cn1ncnc1C=O 34109203 169068125 /nfs/dbraw/zinc/06/81/25/169068125.db2.gz OJBNZAZUTPLWDT-UHFFFAOYSA-N 0 0 111.104 -0.372 50 0 in-vitro ABAARN Cn1ncnn1 6072454 169068137 /nfs/dbraw/zinc/06/81/37/169068137.db2.gz VRESBNUEIKZECD-UHFFFAOYSA-N 0 0 84.082 -0.790 50 0 ABAARN Cn1ncnc1[C@H]1COCCN1 82853654 169068183 /nfs/dbraw/zinc/06/81/83/169068183.db2.gz NZGWFUAWSYUJDP-ZCFIWIBFSA-N 0 0 168.200 -0.524 50 0 in-vitro ABAARN Cn1nnn(-c2ccccc2)c1=O 107238 169069035 /nfs/dbraw/zinc/06/90/35/169069035.db2.gz DDXYULNUXKRXSW-UHFFFAOYSA-N 0 0 176.179 -0.034 50 0 ABAARN Cn1oc(=O)cc1N 90505198 169069418 /nfs/dbraw/zinc/06/94/18/169069418.db2.gz GXNDRIMNFKYUGV-UHFFFAOYSA-N 0 0 114.104 -0.440 50 0 ABAARN Cn1nncc1C=O 20443600 169069432 /nfs/dbraw/zinc/06/94/32/169069432.db2.gz VFAQDMYUCHBIJL-UHFFFAOYSA-N 0 0 111.104 -0.372 50 0 in-vitro ABAARN Cn1nnc2c(=O)[nH]cnc21 26422954 169069447 /nfs/dbraw/zinc/06/94/47/169069447.db2.gz BNVZNWHPIOKGRM-UHFFFAOYSA-N 0 0 151.129 -0.536 50 0 ABAARN Cn1nnnc1CN1CCOCC1 19830681 169069456 /nfs/dbraw/zinc/06/94/56/169069456.db2.gz NVVUYPSWPMUKAS-UHFFFAOYSA-N 0 0 183.215 -0.958 50 0 ABAARN Cn1nncc1NN 129246590 169069507 /nfs/dbraw/zinc/06/95/07/169069507.db2.gz PCHXIPRKVGGGMW-UHFFFAOYSA-N 0 0 113.124 -0.899 50 0 ABAARN Cn1nnc2c1CCNC2 6452608 169069610 /nfs/dbraw/zinc/06/96/10/169069610.db2.gz IHVDOLNSCCKRKP-UHFFFAOYSA-N 0 0 138.174 -0.539 50 0 in-vitro ABAARN Cn1nnc2c(N)ncnc21 1671934 169070045 /nfs/dbraw/zinc/07/00/45/169070045.db2.gz BHHGXZXSPYWZRE-UHFFFAOYSA-N 0 0 150.145 -0.660 50 0 ABAARN Cn1nnc2ccc(N)cc2c1=O 96113700 169070120 /nfs/dbraw/zinc/07/01/20/169070120.db2.gz VMEJBRIZBKOVPM-UHFFFAOYSA-N 0 0 176.179 -0.089 50 0 ABAARN Cn1nnnc1Cl 39947115 169070178 /nfs/dbraw/zinc/07/01/78/169070178.db2.gz DZHZPUBHGIUESP-UHFFFAOYSA-N 0 0 118.527 -0.137 50 0 in-vitro ABAARN Cn1nncc1CO 39259542 169070271 /nfs/dbraw/zinc/07/02/71/169070271.db2.gz DLLDJWMWMVUIDZ-UHFFFAOYSA-N 0 0 113.120 -0.693 50 0 in-vitro ABAARN Cn1nnnc1Br 39292872 169070362 /nfs/dbraw/zinc/07/03/62/169070362.db2.gz MPEZKCXHVQSKLO-UHFFFAOYSA-N 0 0 162.978 -0.027 50 0 in-vitro ABAARN Cn1nncc1N 39280719 169070414 /nfs/dbraw/zinc/07/04/14/169070414.db2.gz LUMJHBSNEYGPRV-UHFFFAOYSA-N 0 0 98.109 -0.603 50 0 ABAARN FC1(F)[C@H]2OCCN[C@H]21 57219036 169075967 /nfs/dbraw/zinc/07/59/67/169075967.db2.gz SPSDUMGUYKJJBB-DMTCNVIQSA-N 0 0 135.113 -0.008 50 0 ABAARN FC1(F)CNCCNC1 38523125 169076018 /nfs/dbraw/zinc/07/60/18/169076018.db2.gz QETGEMJXBQDLPF-UHFFFAOYSA-N 0 0 136.145 -0.186 50 0 in-vitro ABAARN FC1(F)[C@H]2NCCO[C@H]21 57219035 169076851 /nfs/dbraw/zinc/07/68/51/169076851.db2.gz SPSDUMGUYKJJBB-IUYQGCFVSA-N 0 0 135.113 -0.008 50 0 ABAARN N#CNc1cc(=O)[nH]c(N)n1 66324220 169091176 /nfs/dbraw/zinc/09/11/76/169091176.db2.gz VPKXFLUAGAEVHE-UHFFFAOYSA-N 0 0 151.129 -0.921 50 0 ABAARN Cc1nc(-n2cnnc2)n[nH]1 6238997 168930330 /nfs/dbraw/zinc/93/03/30/168930330.db2.gz HTSISHLQAHPXKP-UHFFFAOYSA-N 0 0 150.145 -0.306 50 0 ABAARN N#CN1CCN(CCO)CC1 38582508 169105276 /nfs/dbraw/zinc/10/52/76/169105276.db2.gz MHRSBMTWXUWUQO-UHFFFAOYSA-N 0 0 155.201 -0.923 50 0 ABAARN N#CNC1=NCCCN1 39432788 169105367 /nfs/dbraw/zinc/10/53/67/169105367.db2.gz FQNUERSUODWVRD-UHFFFAOYSA-N 0 0 124.147 -0.594 50 0 ABAARN N#CN1CCC(O)CC1 95579726 169105425 /nfs/dbraw/zinc/10/54/25/169105425.db2.gz OPBQHNZSOOLCPP-UHFFFAOYSA-N 0 0 126.159 -0.076 50 0 in-vitro ABAARN N#CN1CCOCC1 407026 169105445 /nfs/dbraw/zinc/10/54/45/169105445.db2.gz BOQOXLAQTDFJKU-UHFFFAOYSA-N 0 0 112.132 -0.200 50 0 ABAARN N#CNC#N 5225679 169106044 /nfs/dbraw/zinc/10/60/44/169106044.db2.gz QWJNFFYFEKXZBF-UHFFFAOYSA-N 0 0 67.051 -0.462 50 0 in-vitro ABAARN N#CN1C(=O)CCC1=O 34722912 169106415 /nfs/dbraw/zinc/10/64/15/169106415.db2.gz CSROIMRWFUGMQC-UHFFFAOYSA-N 0 0 124.099 -0.384 50 0 in-vitro ABAARN NC(=[NH2+])CC(=O)[O-] 4203483 169136652 /nfs/dbraw/zinc/13/66/52/169136652.db2.gz QHJJSLUZWHFHTK-UHFFFAOYSA-N 0 0 102.093 -0.603 50 0 ABAARN NC(=[NH2+])NCCCCC(=O)[O-] 4654884 169137263 /nfs/dbraw/zinc/13/72/63/169137263.db2.gz UKUBCVAQGIZRHL-UHFFFAOYSA-N 0 0 159.189 -0.276 50 0 in-vitro ABAARN NC(=[NH2+])NCCCC(=O)[O-] 1532820 169137914 /nfs/dbraw/zinc/13/79/14/169137914.db2.gz TUHVEAJXIMEOSA-UHFFFAOYSA-N 0 0 145.162 -0.666 50 0 endogenous,in-man ABAARN NC(=[NH2+])N1CCC(C(=O)[O-])CC1 6317405 169138506 /nfs/dbraw/zinc/13/85/06/169138506.db2.gz DCYAOXOBKROXKE-UHFFFAOYSA-N 0 0 171.200 -0.324 50 0 in-vitro ABAARN NC(=[NH2+])SCC(=O)[O-] 19940006 169139547 /nfs/dbraw/zinc/13/95/47/169139547.db2.gz BWUNQEXPLIAUOU-UHFFFAOYSA-N 0 0 134.160 -0.302 50 0 in-vitro ABAARN NC(=[NH2+])c1cc[nH]n1 83267243 169139610 /nfs/dbraw/zinc/13/96/10/169139610.db2.gz WBNTUGPRADFXAL-UHFFFAOYSA-N 0 0 110.120 -0.306 50 0 ABAARN NC(=[NH2+])S(=O)[O-] 94437827 169139808 /nfs/dbraw/zinc/13/98/08/169139808.db2.gz FYOWZTWVYZOZSI-UHFFFAOYSA-N 0 0 108.122 -0.898 50 0 in-vitro,metabolite ABAARN NC(=[NH2+])SCCS(=O)(=O)[O-] 22198851 169139866 /nfs/dbraw/zinc/13/98/66/169139866.db2.gz LTHWZZOUNJCHES-UHFFFAOYSA-N 0 0 184.242 -0.499 50 0 in-vitro ABAARN NC(=[NH2+])SCCCS(=O)(=O)[O-] 19943462 169140304 /nfs/dbraw/zinc/14/03/04/169140304.db2.gz MQLJIOAPXLAGAP-UHFFFAOYSA-N 0 0 198.269 -0.109 50 0 in-vitro ABAARN NC(=[NH2+])n1[n-]c2c(c1=O)CCCC2 4613728 169140470 /nfs/dbraw/zinc/14/04/70/169140470.db2.gz JSUZAXZCHGYTBO-UHFFFAOYSA-N 0 0 180.211 -0.203 50 0 in-vitro ABAARN NC(=[NH2+])c1cnn[n-]1 82021317 169140539 /nfs/dbraw/zinc/14/05/39/169140539.db2.gz UDMMXEIOQJTBSK-UHFFFAOYSA-N 0 0 111.108 -0.911 50 0 ABAARN NC(=[NH2+])c1ncn[n-]1 19470687 169140945 /nfs/dbraw/zinc/14/09/45/169140945.db2.gz VTHXSCUQGYRQPX-UHFFFAOYSA-N 0 0 111.108 -0.911 50 0 ABAARN N=C(N)c1cccc[n+]1[O-] 161751 169141234 /nfs/dbraw/zinc/14/12/34/169141234.db2.gz DHFJMUKMQAMZJY-UHFFFAOYSA-N 0 0 137.142 -0.396 50 0 in-vitro ABAARN NC(=[NH2+])n1[n-]c(C(F)(F)F)cc1=O 6925573 169141563 /nfs/dbraw/zinc/14/15/63/169141563.db2.gz GEGZBQRAQOYEEO-UHFFFAOYSA-N 0 0 194.116 -0.063 50 0 ABAARN N=C(N)c1ncccn1 2582833 169142038 /nfs/dbraw/zinc/14/20/38/169142038.db2.gz SZSKAHAHBFDQKN-UHFFFAOYSA-N 0 0 122.131 -0.239 50 0 in-vitro ABAARN NC(=O)c1[nH]cnc1N 3861263 169142552 /nfs/dbraw/zinc/14/25/52/169142552.db2.gz DVNYTAVYBRSTGK-UHFFFAOYSA-N 0 0 126.119 -0.125 50 0 endogenous,in-man ABAARN N=C(NN)c1cnccn1 166749 169142694 /nfs/dbraw/zinc/14/26/94/169142694.db2.gz JNVGYAKLZAAYHJ-UHFFFAOYSA-N 0 0 137.146 -0.735 50 0 ABAARN N=C(NN)c1ccncn1 39053543 169142915 /nfs/dbraw/zinc/14/29/15/169142915.db2.gz IUFRZVPXBWKTDY-UHFFFAOYSA-N 0 0 137.146 -0.735 50 0 ABAARN NC(=O)c1cc(S(N)(=O)=O)on1 334163838 169143679 /nfs/dbraw/zinc/14/36/79/169143679.db2.gz MLWWHEXGCBOCAG-UHFFFAOYSA-N 0 0 191.168 -0.795 50 0 ABAARN NC(=O)Cc1sc(=O)[nH]c1N 5828113 169144234 /nfs/dbraw/zinc/14/42/34/169144234.db2.gz LUZDKUSVQYYXAL-REOHCLBHSA-N 0 0 173.197 -0.336 50 0 ABAARN N=C1NC(=O)C(CC(N)=O)S1 5561240 169144806 /nfs/dbraw/zinc/14/48/06/169144806.db2.gz AXFONBCPJIDLEZ-UWTATZPHSA-N 0 0 173.197 -0.972 50 0 ABAARN N=C1NC(=O)C(CC(N)=O)S1 5561243 169144811 /nfs/dbraw/zinc/14/48/11/169144811.db2.gz AXFONBCPJIDLEZ-REOHCLBHSA-N 0 0 173.197 -0.972 50 0 ABAARN N=c1n(N)c2ccccc2n1CCO 4663545 169144902 /nfs/dbraw/zinc/14/49/02/169144902.db2.gz WGKATULZPSXANK-UHFFFAOYSA-N 0 0 192.222 -0.372 50 0 ABAARN N=c1n[n+]([O-])c2ccccc2n1O 100004276 169145298 /nfs/dbraw/zinc/14/52/98/169145298.db2.gz QVMPZNRFXAKISM-UHFFFAOYSA-N 0 0 178.151 -0.614 50 0 investigational ABAARN 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169155270 /nfs/dbraw/zinc/15/52/70/169155270.db2.gz IBFHIXNYFZWLDA-RXMQYKEDSA-N 0 0 156.185 -0.470 50 0 in-vitro ABAARN NC(=O)C[C@H](O)C(F)(F)F 16082618 169155676 /nfs/dbraw/zinc/15/56/76/169155676.db2.gz BISBCYIQXZYLBB-REOHCLBHSA-N 0 0 157.091 -0.215 50 0 in-vitro ABAARN NC(=O)N1CCOCC1 394092 169156336 /nfs/dbraw/zinc/15/63/36/169156336.db2.gz ZKWFSTHEYLJLEL-UHFFFAOYSA-N 0 0 130.147 -0.603 50 0 ABAARN NC(=O)N1CCC(=O)CC1 1401226 169156433 /nfs/dbraw/zinc/15/64/33/169156433.db2.gz HJBPZASQNKLIBH-UHFFFAOYSA-N 0 0 142.158 -0.270 50 0 ABAARN NC(=O)NC(=O)[C@H](O)c1ccccc1 71772951 169156488 /nfs/dbraw/zinc/15/64/88/169156488.db2.gz RSZKCTBNYVRLDZ-SSDOTTSWSA-N 0 0 194.190 -0.085 50 0 ABAARN NC(=O)N1CCC[C@@H]1CO 34333545 169156588 /nfs/dbraw/zinc/15/65/88/169156588.db2.gz DLKMVGSBOOTVRL-RXMQYKEDSA-N 0 0 144.174 -0.478 50 0 ABAARN NC(=O)N1CCCC1=O 4087886 169156715 /nfs/dbraw/zinc/15/67/15/169156715.db2.gz XYVMBSCIEDOIJQ-UHFFFAOYSA-N 0 0 128.131 -0.313 50 0 endogenous,in-man ABAARN 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-0.183 50 0 in-vitro ABAARN NC(=O)N[C@@H]1CSC[C@@H]1O 236568 169158555 /nfs/dbraw/zinc/15/85/55/169158555.db2.gz PDTJSUVDOSWVJU-DMTCNVIQSA-N 0 0 162.214 -0.869 50 0 biogenic ABAARN NC(=O)NC[C@@H]1CCCO1 3886440 169158571 /nfs/dbraw/zinc/15/85/71/169158571.db2.gz WKCQWWYEUQLEJW-YFKPBYRVSA-N 0 0 144.174 -0.166 50 0 in-vitro ABAARN NC(=O)NCCCC[C@H]([NH3+])C(=O)[O-] 1529431 169158633 /nfs/dbraw/zinc/15/86/33/169158633.db2.gz XIGSAGMEBXLVJJ-YFKPBYRVSA-N 0 0 189.215 -0.763 50 0 endogenous,in-man ABAARN NC(=O)NCCCN1CCOCC1 37389389 169158644 /nfs/dbraw/zinc/15/86/44/169158644.db2.gz UMLZJALTCYNZCE-UHFFFAOYSA-N 0 0 187.243 -0.623 50 0 ABAARN NC(=O)NCC(=O)NC1CCCC1 33028066 169158684 /nfs/dbraw/zinc/15/86/84/169158684.db2.gz RAVPQMSYDFQGQC-UHFFFAOYSA-N 0 0 185.227 -0.287 50 0 ABAARN NC(=O)Nc1ncccn1 20153867 169158948 /nfs/dbraw/zinc/15/89/48/169158948.db2.gz DNENQQPLJPZMGZ-UHFFFAOYSA-N 0 0 138.130 -0.033 50 0 ABAARN NC(=O)[C@@H](O)C1CC1 50977588 169159018 /nfs/dbraw/zinc/15/90/18/169159018.db2.gz 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/nfs/dbraw/zinc/16/02/81/169160281.db2.gz RJTFAXODZHCPEN-LURJTMIESA-N 0 0 151.169 -0.433 50 0 ABAARN NC(=O)[C@@H]1CSCC1=O 236572 169160744 /nfs/dbraw/zinc/16/07/44/169160744.db2.gz GRLSPIFOIDNFTL-GSVOUGTGSA-N 0 0 145.183 -0.596 50 0 ABAARN NC(=O)[C@@H]1CCCC1=O 39375864 169160749 /nfs/dbraw/zinc/16/07/49/169160749.db2.gz UEPCFCWEIKTKOZ-SCSAIBSYSA-N 0 0 127.143 -0.159 50 0 ABAARN NC(=O)[C@@H]1CC(F)(F)CN1 39064630 169160795 /nfs/dbraw/zinc/16/07/95/169160795.db2.gz MVEDZPQIZLYLLT-VKHMYHEASA-N 0 0 150.128 -0.531 50 0 in-vitro ABAARN NC(=O)[C@@H]1CCCOC1 34924709 169160857 /nfs/dbraw/zinc/16/08/57/169160857.db2.gz KHDGSULFSVLOPM-RXMQYKEDSA-N 0 0 129.159 -0.102 50 0 in-vitro ABAARN NC(=O)[C@@H]1CCC[C@H]1C(N)=O 270821 169160859 /nfs/dbraw/zinc/16/08/59/169160859.db2.gz MLNHEBAJXZVWER-RFZPGFLSSA-N 0 0 156.185 -0.627 50 0 ABAARN NC(=O)[C@@H]1CC(=O)N(C2CC2)C1 37390012 169161178 /nfs/dbraw/zinc/16/11/78/169161178.db2.gz CMWCDDXRJZZHMW-RXMQYKEDSA-N 0 0 168.196 -0.517 50 0 ABAARN 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MEVOJIGVNNBROO-LURJTMIESA-N 0 0 152.153 -0.400 50 0 ABAARN NC(=O)[C@@H]1CC[C@@H](C(N)=O)C1 114641799 169161648 /nfs/dbraw/zinc/16/16/48/169161648.db2.gz XXYUQCRBRUNRET-RFZPGFLSSA-N 0 0 156.185 -0.627 50 0 ABAARN NC(=O)[C@@H]1CSCN1 19436249 169161780 /nfs/dbraw/zinc/16/17/80/169161780.db2.gz AIOMGEMZFLRFJE-VKHMYHEASA-N 0 0 132.188 -0.866 50 0 in-vitro ABAARN NC(=O)[C@H](N)c1ccccn1 49804555 169162077 /nfs/dbraw/zinc/16/20/77/169162077.db2.gz RJTFAXODZHCPEN-ZCFIWIBFSA-N 0 0 151.169 -0.433 50 0 ABAARN NC(=O)[C@H]1CC(Br)=NO1 30678698 169162116 /nfs/dbraw/zinc/16/21/16/169162116.db2.gz NVMBOQJWLFNIMK-UWTATZPHSA-N 0 0 193.000 -0.031 50 0 in-vitro ABAARN NC(=O)[C@H]1CCCOC1 34924708 169162159 /nfs/dbraw/zinc/16/21/59/169162159.db2.gz KHDGSULFSVLOPM-YFKPBYRVSA-N 0 0 129.159 -0.102 50 0 in-vitro ABAARN NC(=O)[C@H]1CC(=O)N(C2CC2)C1 37390014 169162295 /nfs/dbraw/zinc/16/22/95/169162295.db2.gz CMWCDDXRJZZHMW-YFKPBYRVSA-N 0 0 168.196 -0.517 50 0 ABAARN NC(=O)[C@H]1CCOC1 44676085 169162328 /nfs/dbraw/zinc/16/23/28/169162328.db2.gz DUXPFRRFZLRICX-BYPYZUCNSA-N 0 0 115.132 -0.492 50 0 in-vitro ABAARN NC(=O)[C@@]1(C(F)F)CCCNC1=O 77028275 169162378 /nfs/dbraw/zinc/16/23/78/169162378.db2.gz NBGSVZPNDIXPOT-ZETCQYMHSA-N 0 0 192.165 -0.367 50 0 ABAARN NC(=O)[C@H](O)C1CCOCC1 52179796 169162387 /nfs/dbraw/zinc/16/23/87/169162387.db2.gz KOEHHYFUIVEIQO-ZCFIWIBFSA-N 0 0 159.185 -0.741 50 0 in-vitro ABAARN NC(=O)[C@H]1CCCN(C(N)=O)C1 4769726 169162520 /nfs/dbraw/zinc/16/25/20/169162520.db2.gz QHSCXGMDNOKEGD-YFKPBYRVSA-N 0 0 171.200 -0.738 50 0 ABAARN NC(=O)[C@H]1CCC[C@H]1O 39284318 169162627 /nfs/dbraw/zinc/16/26/27/169162627.db2.gz XLPNKXDLOYEHIM-CRCLSJGQSA-N 0 0 129.159 -0.367 50 0 ABAARN NC(=O)[C@H]1CCC[C@@H]1C(N)=O 270822 169162722 /nfs/dbraw/zinc/16/27/22/169162722.db2.gz MLNHEBAJXZVWER-WHFBIAKZSA-N 0 0 156.185 -0.627 50 0 ABAARN NC(=O)[C@H]1CCC[C@H]1C(N)=O 15635785 169162775 /nfs/dbraw/zinc/16/27/75/169162775.db2.gz MLNHEBAJXZVWER-SYDPRGILSA-N 0 0 156.185 -0.627 50 0 ABAARN NC(=O)[C@H]1CC[C@@H](C(N)=O)C1 114641795 169163001 /nfs/dbraw/zinc/16/30/01/169163001.db2.gz XXYUQCRBRUNRET-SYDPRGILSA-N 0 0 156.185 -0.627 50 0 ABAARN NC(=O)[C@H](O)C1CC1 50977590 169163042 /nfs/dbraw/zinc/16/30/42/169163042.db2.gz AFVRPRNKXFHHPX-SCSAIBSYSA-N 0 0 115.132 -0.757 50 0 in-vitro ABAARN NC(=O)[C@@H]1[C@H]2COC[C@H]21 104594823 169163072 /nfs/dbraw/zinc/16/30/72/169163072.db2.gz STUJSRPTCYKPFD-SCDXWVJYSA-N 0 0 127.143 -0.636 50 0 ABAARN NC(=O)[C@H]1CCCC1=O 39375863 169163095 /nfs/dbraw/zinc/16/30/95/169163095.db2.gz UEPCFCWEIKTKOZ-BYPYZUCNSA-N 0 0 127.143 -0.159 50 0 ABAARN NC(=O)[C@@]1(O)OC(=O)c2ccccc21 390822050 169163191 /nfs/dbraw/zinc/16/31/91/169163191.db2.gz WCJZPPVQSUNIPC-VIFPVBQESA-N 0 0 193.158 -0.513 50 0 ABAARN NC(=O)[C@H]1CC(F)(F)CN1 39326136 169163211 /nfs/dbraw/zinc/16/32/11/169163211.db2.gz MVEDZPQIZLYLLT-GSVOUGTGSA-N 0 0 150.128 -0.531 50 0 ABAARN NC(=O)[C@H](O)c1cccnc1 50977062 169163232 /nfs/dbraw/zinc/16/32/32/169163232.db2.gz MEVOJIGVNNBROO-ZCFIWIBFSA-N 0 0 152.153 -0.400 50 0 ABAARN NC(=O)[C@H]1CCCO1 2526530 169163239 /nfs/dbraw/zinc/16/32/39/169163239.db2.gz GXHAENUAJYZNOA-SCSAIBSYSA-N 0 0 115.132 -0.349 50 0 in-vitro ABAARN NC(=O)c1[nH]c(=S)[nH]c1N 1409857 169163416 /nfs/dbraw/zinc/16/34/16/169163416.db2.gz AWXPZHQBLAJAHQ-UHFFFAOYSA-N 0 0 158.186 -0.247 50 0 ABAARN NC(=O)[C@]1(C(F)F)CCCNC1=O 77028269 169163505 /nfs/dbraw/zinc/16/35/05/169163505.db2.gz NBGSVZPNDIXPOT-SSDOTTSWSA-N 0 0 192.165 -0.367 50 0 ABAARN NC(=O)[C@H]1CSCN1 19436251 169163690 /nfs/dbraw/zinc/16/36/90/169163690.db2.gz AIOMGEMZFLRFJE-GSVOUGTGSA-N 0 0 132.188 -0.866 50 0 in-vitro ABAARN NC(=O)c1c[nH]ccc1=O 14507785 169163697 /nfs/dbraw/zinc/16/36/97/169163697.db2.gz UDTVJEZIOILIRG-UHFFFAOYSA-N 0 0 138.126 -0.526 50 0 in-vitro ABAARN NC(=O)c1c[nH]c(=S)nc1N 5580299 169163786 /nfs/dbraw/zinc/16/37/86/169163786.db2.gz WMWUEPZYYSWGGD-UHFFFAOYSA-N 0 0 170.197 -0.180 50 0 ABAARN NC(=O)c1cnc[nH]1 5116852 169163810 /nfs/dbraw/zinc/16/38/10/169163810.db2.gz ZBNZAJFNDPPMDT-UHFFFAOYSA-N 0 0 111.104 -0.491 50 0 ABAARN NC(=O)c1c(N)cnn1CCF 95098607 169163964 /nfs/dbraw/zinc/16/39/64/169163964.db2.gz RSYBEOGWCIQZAS-UHFFFAOYSA-N 0 0 172.163 -0.466 50 0 ABAARN NC(=O)[C@H]1CC[C@H](C(N)=O)C1 114641797 169164461 /nfs/dbraw/zinc/16/44/61/169164461.db2.gz XXYUQCRBRUNRET-WHFBIAKZSA-N 0 0 156.185 -0.627 50 0 ABAARN NC(=O)c1[nH]c(=O)nc2c1CCCC2 3130139 169164487 /nfs/dbraw/zinc/16/44/87/169164487.db2.gz YRCBHLFOBZNCPI-UHFFFAOYSA-N 0 0 193.206 -0.252 50 0 ABAARN NC(=O)[C@]1(O)OC(=O)c2ccccc21 390822049 169164581 /nfs/dbraw/zinc/16/45/81/169164581.db2.gz WCJZPPVQSUNIPC-SECBINFHSA-N 0 0 193.158 -0.513 50 0 ABAARN NC(=O)[C@H]1CSCC1=O 236574 169164647 /nfs/dbraw/zinc/16/46/47/169164647.db2.gz GRLSPIFOIDNFTL-VKHMYHEASA-N 0 0 145.183 -0.596 50 0 ABAARN NC(=O)c1cc(N)nc(Cl)n1 1679449 169164835 /nfs/dbraw/zinc/16/48/35/169164835.db2.gz PDRDRMDVWPOPFZ-UHFFFAOYSA-N 0 0 172.575 -0.189 50 0 in-vitro ABAARN NC(=O)c1ccncn1 71613683 169165177 /nfs/dbraw/zinc/16/51/77/169165177.db2.gz HKSQZEGSMBFHGC-UHFFFAOYSA-N 0 0 123.115 -0.425 50 0 in-vitro ABAARN NC(=O)c1cccc(CO)n1 20358118 169165180 /nfs/dbraw/zinc/16/51/80/169165180.db2.gz UMCXCEKIEZBYHD-UHFFFAOYSA-N 0 0 152.153 -0.327 50 0 in-vitro ABAARN NC(=O)c1cn[nH]c1 12398963 169165185 /nfs/dbraw/zinc/16/51/85/169165185.db2.gz ZVXKYWHJBYIYNI-UHFFFAOYSA-N 0 0 111.104 -0.491 50 0 in-vitro ABAARN NC(=O)c1ccnc(N)c1 19735566 169165205 /nfs/dbraw/zinc/16/52/05/169165205.db2.gz AGSDASDGMNDAIE-UHFFFAOYSA-N 0 0 137.142 -0.237 50 0 in-vitro ABAARN NC(=O)c1cncc(C(N)=O)c1 1605381 169165377 /nfs/dbraw/zinc/16/53/77/169165377.db2.gz ANNOWMBWHHKGLN-UHFFFAOYSA-N 0 0 165.152 -0.721 50 0 in-vitro ABAARN NC(=O)c1cnc(N)cn1 39063659 169165389 /nfs/dbraw/zinc/16/53/89/169165389.db2.gz JAVGJSUOZDZWBY-UHFFFAOYSA-N 0 0 138.130 -0.842 50 0 in-vitro ABAARN NC(=O)c1cnc2ccnn2c1N 49474053 169165408 /nfs/dbraw/zinc/16/54/08/169165408.db2.gz OYVMDALJYDHMLY-UHFFFAOYSA-N 0 0 177.167 -0.590 50 0 ABAARN NC(=O)c1cnco1 2527141 169165414 /nfs/dbraw/zinc/16/54/14/169165414.db2.gz MXNFUCNDPLBTMF-UHFFFAOYSA-N 0 0 112.088 -0.227 50 0 in-vitro ABAARN NC(=O)c1cncc(O)c1 508013 169165439 /nfs/dbraw/zinc/16/54/39/169165439.db2.gz UIJCDEKRKCCYIF-UHFFFAOYSA-N 0 0 138.126 -0.114 50 0 in-vitro ABAARN NC(=O)c1ncsc1N 66055291 169165474 /nfs/dbraw/zinc/16/54/74/169165474.db2.gz RMTWCCFQMSROIY-UHFFFAOYSA-N 0 0 143.171 -0.176 50 0 in-vitro ABAARN NC(=S)NC[C@@H]1CCCO1 3886430 169165972 /nfs/dbraw/zinc/16/59/72/169165972.db2.gz DYYSJNQVLWANCC-YFKPBYRVSA-N 0 0 160.242 -0.001 50 0 ABAARN NC(=S)N1CCC1 59646545 169166004 /nfs/dbraw/zinc/16/60/04/169166004.db2.gz TVXXEYSOBIMTAB-UHFFFAOYSA-N 0 0 116.189 -0.064 50 0 in-vitro ABAARN NC(=S)[C@H]1CCS(=O)(=O)C1 38084759 169166055 /nfs/dbraw/zinc/16/60/55/169166055.db2.gz FZBZEMBZFXEKRN-BYPYZUCNSA-N 0 0 179.266 -0.293 50 0 ABAARN NC(=S)N[C@@H]1CCS(=O)(=O)C1 13658163 169166176 /nfs/dbraw/zinc/16/61/76/169166176.db2.gz ZKQAFLPPDHWQCK-SCSAIBSYSA-N 0 0 194.281 -0.993 50 0 ABAARN NC(=S)[C@@H]1CCS(=O)(=O)C1 38084758 169166379 /nfs/dbraw/zinc/16/63/79/169166379.db2.gz FZBZEMBZFXEKRN-SCSAIBSYSA-N 0 0 179.266 -0.293 50 0 ABAARN NC(=S)NC[C@H]1CCCO1 2169713 169166493 /nfs/dbraw/zinc/16/64/93/169166493.db2.gz DYYSJNQVLWANCC-RXMQYKEDSA-N 0 0 160.242 -0.001 50 0 ABAARN NC(=S)N[C@H]1CCS(=O)(=O)C1 13658165 169166739 /nfs/dbraw/zinc/16/67/39/169166739.db2.gz ZKQAFLPPDHWQCK-BYPYZUCNSA-N 0 0 194.281 -0.993 50 0 ABAARN NC(=S)c1[nH]cnc1N 16955122 169167032 /nfs/dbraw/zinc/16/70/32/169167032.db2.gz ZIXKTZQNKUSNPW-UHFFFAOYSA-N 0 0 142.187 -0.374 50 0 ABAARN [NH3+]C1(CC(=O)[O-])CCOCC1 72109537 169168891 /nfs/dbraw/zinc/16/88/91/169168891.db2.gz QRIAWCUEIMQLGG-UHFFFAOYSA-N 0 0 159.185 -0.031 50 0 biogenic,in-vitro ABAARN [NH3+]C/C=C/C(=O)[O-] 2558023 169169228 /nfs/dbraw/zinc/16/92/28/169169228.db2.gz FMKJUUQOYOHLTF-OWOJBTEDSA-N 0 0 101.105 -0.414 50 0 in-vitro ABAARN [NH3+]C1(C(=O)[O-])CSC1 39083001 169169264 /nfs/dbraw/zinc/16/92/64/169169264.db2.gz JEDSDHIXKWUWHC-UHFFFAOYSA-N 0 0 133.172 -0.485 50 0 ABAARN [NH3+]C1(C(=O)[O-])CCOCC1 2583453 169169296 /nfs/dbraw/zinc/16/92/96/169169296.db2.gz DPDPQQHHTHKSRN-UHFFFAOYSA-N 0 0 145.158 -0.421 50 0 in-vitro ABAARN [NH3+]C1(C(=O)[O-])CC(CO)C1 1616554 169169503 /nfs/dbraw/zinc/16/95/03/169169503.db2.gz URCBHRLIPUAWTF-UHFFFAOYSA-N 0 0 145.158 -0.829 50 0 ABAARN [NH3+]C1(C(=O)[O-])CC1 895536 169169609 /nfs/dbraw/zinc/16/96/09/169169609.db2.gz PAJPWUMXBYXFCZ-UHFFFAOYSA-N 0 0 101.105 -0.438 50 0 endogenous,world ABAARN [NH3+]C1(C(=O)[O-])CC(F)C1 5839003 169169617 /nfs/dbraw/zinc/16/96/17/169169617.db2.gz NTEDWGYJNHZKQW-UHFFFAOYSA-N 0 0 133.122 -0.100 50 0 ABAARN [NH3+]C1(CC(=O)[O-])CC1 34622952 169169673 /nfs/dbraw/zinc/16/96/73/169169673.db2.gz MXXPCZIAOHMCKI-UHFFFAOYSA-N 0 0 115.132 -0.048 50 0 in-vitro ABAARN NC1=[NH+]CCC[C@H]1C(=O)[O-] 11919573 169170716 /nfs/dbraw/zinc/17/07/16/169170716.db2.gz PSPFMMIHMUCXTK-SCSAIBSYSA-N 0 0 142.158 -0.162 50 0 ABAARN NC1=NNC(=O)C12CCC2 43827608 169170814 /nfs/dbraw/zinc/17/08/14/169170814.db2.gz XYLDQKUMKZCVCZ-UHFFFAOYSA-N 0 0 139.158 -0.441 50 0 ABAARN [NH2+]=C1N[C@@H](C(=O)[O-])CS1 13350938 169170920 /nfs/dbraw/zinc/17/09/20/169170920.db2.gz VHPXSBIFWDAFMB-UWTATZPHSA-N 0 0 146.171 -0.499 50 0 in-vitro ABAARN NC1=NC(=O)C2=CC=NC2=N1 39936981 169170934 /nfs/dbraw/zinc/17/09/34/169170934.db2.gz IOQWCZKWYJSIPY-UHFFFAOYSA-N 0 0 148.125 -0.749 50 0 ABAARN NC1=[NH+]C[C@H](C(=O)[O-])CC1 36458586 169171020 /nfs/dbraw/zinc/17/10/20/169171020.db2.gz VUZAUNZSDCMUTH-SCSAIBSYSA-N 0 0 142.158 -0.162 50 0 ABAARN NC1=[NH+]CCC[C@@H]1C(=O)[O-] 11919572 169171106 /nfs/dbraw/zinc/17/11/06/169171106.db2.gz PSPFMMIHMUCXTK-BYPYZUCNSA-N 0 0 142.158 -0.162 50 0 ABAARN NC1=[NH+]C[C@@H](C(=O)[O-])CC1 36458587 169171311 /nfs/dbraw/zinc/17/13/11/169171311.db2.gz VUZAUNZSDCMUTH-BYPYZUCNSA-N 0 0 142.158 -0.162 50 0 ABAARN [NH3+]C1CC(C(=O)[O-])C1 3647583 169172845 /nfs/dbraw/zinc/17/28/45/169172845.db2.gz YRGRLZXBOJQQDP-UHFFFAOYSA-N 0 0 115.132 -0.192 50 0 ABAARN [NH3+]CC(=O)[S-] 32155850 169176802 /nfs/dbraw/zinc/17/68/02/169176802.db2.gz CYFJIBWZIQDUSZ-UHFFFAOYSA-N 0 0 91.135 -0.599 50 0 in-vitro ABAARN [NH3+]CCC(=O)[O-] 4658555 169179464 /nfs/dbraw/zinc/17/94/64/169179464.db2.gz UCMIRNVEIXFBKS-UHFFFAOYSA-N 0 0 89.094 -0.580 50 0 endogenous,in-man ABAARN [NH3+]CCCC(=O)NCCCC(=O)[O-] 1721183 169180227 /nfs/dbraw/zinc/18/02/27/169180227.db2.gz SJFMZANOVDLMFV-UHFFFAOYSA-N 0 0 188.227 -0.294 50 0 ABAARN [NH3+]CCCC(=O)[O-] 1532620 169181209 /nfs/dbraw/zinc/18/12/09/169181209.db2.gz BTCSSZJGUNDROE-UHFFFAOYSA-N 0 0 103.121 -0.190 50 0 endogenous,world ABAARN [NH3+]CCCCn1cc(C(=O)[O-])nn1 299805165 169182142 /nfs/dbraw/zinc/18/21/42/169182142.db2.gz AUJSXYVRDHPBCH-UHFFFAOYSA-N 0 0 184.199 -0.285 50 0 ABAARN [NH3+]CCCCS(=O)(=O)[O-] 33505936 169182233 /nfs/dbraw/zinc/18/22/33/169182233.db2.gz KNILZINKISHVIQ-UHFFFAOYSA-N 0 0 153.203 -0.387 50 0 in-vitro ABAARN [NH3+]CCCC[P@@](=O)([O-])O 25695858 169182883 /nfs/dbraw/zinc/18/28/83/169182883.db2.gz IDPXFPYGZRMMKZ-UHFFFAOYSA-N 0 0 153.118 -0.097 50 0 in-vitro ABAARN [NH3+]CCCOCC(=O)[O-] 1618814 169183308 /nfs/dbraw/zinc/18/33/08/169183308.db2.gz PQRFOXXNMIPQFX-UHFFFAOYSA-N 0 0 133.147 -0.564 50 0 in-vitro ABAARN [NH3+]CCCNC(=O)CCC(=O)[O-] 37796915 169183672 /nfs/dbraw/zinc/18/36/72/169183672.db2.gz DKFYJCHDXHBQEN-UHFFFAOYSA-N 0 0 174.200 -0.684 50 0 ABAARN [NH3+]CCCc1c[nH][nH]c1=O 100011400 169184642 /nfs/dbraw/zinc/18/46/42/169184642.db2.gz LMLXMJPJCSUFAB-YFKPBYRVSA-N 0 0 141.174 -0.543 50 0 in-vitro ABAARN [NH3+]CCCS(=O)[O-] 5410694 169184685 /nfs/dbraw/zinc/18/46/85/169184685.db2.gz NPGXQDBNBFXJKB-UHFFFAOYSA-N 0 0 123.177 -0.443 50 0 in-vivo ABAARN [NH3+]CCC[P@@](=O)([O-])CO 20112625 169184762 /nfs/dbraw/zinc/18/47/62/169184762.db2.gz ZAQYGKUMUQDMEV-UHFFFAOYSA-N 0 0 153.118 -0.445 50 0 biogenic,in-vivo ABAARN [NH3+]CCCS(=O)(=O)[O-] 1529636 169184826 /nfs/dbraw/zinc/18/48/26/169184826.db2.gz SNKZJIOFVMKAOJ-UHFFFAOYSA-N 0 0 139.176 -0.777 50 0 endogenous,investigational ABAARN [NH3+]CCC[P@@](=O)([O-])O 19737048 169184832 /nfs/dbraw/zinc/18/48/32/169184832.db2.gz GSZQTIFGANBTNF-UHFFFAOYSA-N 0 0 139.091 -0.487 50 0 in-vivo,metabolite ABAARN N[C@@](CCC[NH3+])(C(=O)[O-])C(F)F 52971887 169184960 /nfs/dbraw/zinc/18/49/60/169184960.db2.gz VLCYCQAOQCDTCN-ZCFIWIBFSA-N 0 0 182.170 -0.228 50 0 fda ABAARN [NH3+]CCN1CCC(C(=O)[O-])CC1 58006748 169186605 /nfs/dbraw/zinc/18/66/05/169186605.db2.gz NGKNAXDTAVCOHL-UHFFFAOYSA-N 0 0 172.228 -0.258 50 0 ABAARN [NH3+]CCCc1nonc1C(=O)[O-] 1639031 169187145 /nfs/dbraw/zinc/18/71/45/169187145.db2.gz VQSAOMMZQDDRTG-UHFFFAOYSA-N 0 0 171.156 -0.341 50 0 in-vitro ABAARN [NH3+]CCNC(=S)[S-] 22911737 169189188 /nfs/dbraw/zinc/18/91/88/169189188.db2.gz NJGRNRAXMBFJJY-UHFFFAOYSA-N 0 0 136.245 -0.251 50 0 in-vitro ABAARN NCC[NH2+]CCC(=O)[O-] 37637351 169189311 /nfs/dbraw/zinc/18/93/11/169189311.db2.gz NNLRDVBAHRQMHK-UHFFFAOYSA-N 0 0 132.163 -0.991 50 0 in-vitro ABAARN [NH3+]CCOCCC(=O)[O-] 34302607 169191711 /nfs/dbraw/zinc/19/17/11/169191711.db2.gz ZCQVVSMJNBNDAQ-UHFFFAOYSA-N 0 0 133.147 -0.564 50 0 ABAARN [NH3+]CCOCCOCC(=O)[O-] 1618813 169192068 /nfs/dbraw/zinc/19/20/68/169192068.db2.gz RUVRGYVESPRHSZ-UHFFFAOYSA-N 0 0 163.173 -0.937 50 0 in-vitro ABAARN [NH3+]CCOCCOCCCC(=O)[O-] 74495629 169192128 /nfs/dbraw/zinc/19/21/28/169192128.db2.gz CDXINNRZABLVDW-UHFFFAOYSA-N 0 0 191.227 -0.157 50 0 in-vitro ABAARN [NH3+]CCOCC(=O)[O-] 36533634 169192133 /nfs/dbraw/zinc/19/21/33/169192133.db2.gz GNRLUBOJIGSVNT-UHFFFAOYSA-N 0 0 119.120 -0.954 50 0 world ABAARN [NH3+]CCSCC(=O)[O-] 6360463 169192164 /nfs/dbraw/zinc/19/21/64/169192164.db2.gz HMZKKJDOCRYTTH-UHFFFAOYSA-N 0 0 135.188 -0.237 50 0 in-vitro ABAARN [NH3+]CCOCCOCCC(=O)[O-] 74495472 169192235 /nfs/dbraw/zinc/19/22/35/169192235.db2.gz DEZXLFKSYRODPB-UHFFFAOYSA-N 0 0 177.200 -0.547 50 0 in-vitro ABAARN [NH3+]CC[P@@](=O)([O-])O 55157330 169192325 /nfs/dbraw/zinc/19/23/25/169192325.db2.gz QQVDJLLNRSOCEL-UHFFFAOYSA-N 0 0 125.064 -0.877 50 0 endogenous,in-man ABAARN [NH3+]CC[C@@H](F)C(=O)[O-] 4293525 169193679 /nfs/dbraw/zinc/19/36/79/169193679.db2.gz ASXBTBJGHQPOPY-GSVOUGTGSA-N 0 0 121.111 -0.242 50 0 ABAARN [NH3+]CC[C@H](F)C(=O)[O-] 2526207 169194005 /nfs/dbraw/zinc/19/40/05/169194005.db2.gz ASXBTBJGHQPOPY-VKHMYHEASA-N 0 0 121.111 -0.242 50 0 ABAARN [NH3+]CCc1c[nH][nH]c1=O 83267364 169196162 /nfs/dbraw/zinc/19/61/62/169196162.db2.gz ZMTDGVQXQIEVRQ-UHFFFAOYSA-N 0 0 127.147 -0.384 50 0 ABAARN [NH3+]CCS(=O)[O-] 3995571 169196710 /nfs/dbraw/zinc/19/67/10/169196710.db2.gz VVIUBCNYACGLLV-UHFFFAOYSA-N 0 0 109.150 -0.833 50 0 endogenous,in-man ABAARN [NH3+]CC[P@@H](=O)[O-] 13351969 169197047 /nfs/dbraw/zinc/19/70/47/169197047.db2.gz CFAOOHORWCGLMC-UHFFFAOYSA-N 0 0 109.065 -0.588 50 0 biogenic ABAARN [NH3+]CCc1cc(=O)[nH][nH]1 82164014 169197177 /nfs/dbraw/zinc/19/71/77/169197177.db2.gz PLOSFZSRWGGYMQ-UHFFFAOYSA-N 0 0 127.147 -0.796 50 0 in-vitro ABAARN [NH3+]CCn1cc(C(=O)[O-])cn1 20313027 169201444 /nfs/dbraw/zinc/20/14/44/169201444.db2.gz BXMKEXGJEYDQBU-UHFFFAOYSA-N 0 0 155.157 -0.460 50 0 ABAARN [NH3+]C[C@@H](F)C(=O)[O-] 2040272 169202897 /nfs/dbraw/zinc/20/28/97/169202897.db2.gz OJQNRNQELNLWHH-UWTATZPHSA-N 0 0 107.084 -0.632 50 0 in-man ABAARN [NH3+]C[C@@H](CO)CC(=O)[O-] 38482053 169202975 /nfs/dbraw/zinc/20/29/75/169202975.db2.gz MLJWMAJBCXBCGJ-BYPYZUCNSA-N 0 0 133.147 -0.972 50 0 ABAARN [NH3+]C[C@@H](O)CCC(=O)[O-] 13354044 169203084 /nfs/dbraw/zinc/20/30/84/169203084.db2.gz TYMZJFJDBQLYHB-BYPYZUCNSA-N 0 0 133.147 -0.829 50 0 ABAARN NC[C@@H]([NH3+])CCC(=O)[O-] 38792051 169203198 /nfs/dbraw/zinc/20/31/98/169203198.db2.gz PQGAAJQIFBEYSA-BYPYZUCNSA-N 0 0 132.163 -0.863 50 0 in-vitro ABAARN [NH3+]C[C@@H]1C[C@H]1C(=O)[O-] 4202475 169210738 /nfs/dbraw/zinc/21/07/38/169210738.db2.gz QUFMERRXRMSAPZ-IUYQGCFVSA-N 0 0 115.132 -0.334 50 0 in-vitro ABAARN [NH3+]C[C@H](F)C(=O)[O-] 2040271 169211028 /nfs/dbraw/zinc/21/10/28/169211028.db2.gz OJQNRNQELNLWHH-REOHCLBHSA-N 0 0 107.084 -0.632 50 0 in-man ABAARN [NH3+]C[C@H](CO)CC(=O)[O-] 38482054 169211844 /nfs/dbraw/zinc/21/18/44/169211844.db2.gz MLJWMAJBCXBCGJ-SCSAIBSYSA-N 0 0 133.147 -0.972 50 0 ABAARN NC[C@H]([NH3+])CCC(=O)[O-] 43861775 169212015 /nfs/dbraw/zinc/21/20/15/169212015.db2.gz PQGAAJQIFBEYSA-SCSAIBSYSA-N 0 0 132.163 -0.863 50 0 in-vitro ABAARN [NH3+]C[C@H](O)CCC(=O)[O-] 13354047 169212958 /nfs/dbraw/zinc/21/29/58/169212958.db2.gz TYMZJFJDBQLYHB-SCSAIBSYSA-N 0 0 133.147 -0.829 50 0 ABAARN [NH3+]Cc1cc(C(=O)[O-])no1 16942459 169218622 /nfs/dbraw/zinc/21/86/22/169218622.db2.gz NEJZQMATDSGQEP-UHFFFAOYSA-N 0 0 142.114 -0.169 50 0 in-vitro ABAARN [NH3+]Cc1cc(C(=O)[O-])n[nH]1 26547632 169219204 /nfs/dbraw/zinc/21/92/04/169219204.db2.gz MGBKZBDIAHTJSC-UHFFFAOYSA-N 0 0 141.130 -0.433 50 0 ABAARN NCc1cc(C(N)=O)no1 22203912 169219300 /nfs/dbraw/zinc/21/93/00/169219300.db2.gz PYMWWSDWIWAHMF-UHFFFAOYSA-N 0 0 141.130 -0.768 50 0 in-vitro ABAARN [NH3+]Cc1cc(=O)[n-]o1 22064260 169221302 /nfs/dbraw/zinc/22/13/02/169221302.db2.gz ZJQHPWUVQPJPQT-UHFFFAOYSA-N 0 0 114.104 -0.161 50 0 biogenic,investigational ABAARN NCc1nc(-c2ccc(=O)[nH]c2)no1 107263501 169228240 /nfs/dbraw/zinc/22/82/40/169228240.db2.gz JWHIESDKKQECNZ-UHFFFAOYSA-N 0 0 192.178 -0.116 50 0 ABAARN NCc1nc(-c2cnccn2)no1 37370102 169228484 /nfs/dbraw/zinc/22/84/84/169228484.db2.gz SWHSAWZNCSKHPX-UHFFFAOYSA-N 0 0 177.167 -0.015 50 0 ABAARN NCc1nc(C(N)=O)cs1 39065157 169228960 /nfs/dbraw/zinc/22/89/60/169228960.db2.gz VXKQIPWHZSQXLJ-UHFFFAOYSA-N 0 0 157.198 -0.299 50 0 ABAARN NCc1nc(-c2ncccn2)no1 29866015 169229684 /nfs/dbraw/zinc/22/96/84/169229684.db2.gz XIHCCFHPOUDIPQ-UHFFFAOYSA-N 0 0 177.167 -0.015 50 0 in-vitro ABAARN [NH3+]Cc1nc(C(=O)[O-])c[nH]1 70453724 169229895 /nfs/dbraw/zinc/22/98/95/169229895.db2.gz JQLGRAZHQZSYHP-UHFFFAOYSA-N 0 0 141.130 -0.433 50 0 ABAARN NCc1ncno1 20417405 169230888 /nfs/dbraw/zinc/23/08/88/169230888.db2.gz AINQZASTEZLOKN-UHFFFAOYSA-N 0 0 99.093 -0.472 50 0 ABAARN NCc1nc2ncccn2n1 70461080 169230908 /nfs/dbraw/zinc/23/09/08/169230908.db2.gz DTRJVFJKFMYHCB-UHFFFAOYSA-N 0 0 149.157 -0.417 50 0 ABAARN NCc1ncon1 20357702 169230997 /nfs/dbraw/zinc/23/09/97/169230997.db2.gz UXYVSDKZZNSXRF-UHFFFAOYSA-N 0 0 99.093 -0.472 50 0 in-vitro ABAARN [NH3+]Cc1ncc(C(=O)[O-])cn1 39066341 169231425 /nfs/dbraw/zinc/23/14/25/169231425.db2.gz IKVIFWKMDQUOJT-UHFFFAOYSA-N 0 0 153.141 -0.367 50 0 ABAARN [NH3+]Cc1nc(=O)o[n-]1 82164575 169232083 /nfs/dbraw/zinc/23/20/83/169232083.db2.gz KWOSBGKUIVHLSR-UHFFFAOYSA-N 0 0 115.092 -0.766 50 0 in-vitro ABAARN NCc1nnc(N)o1 82522223 169232161 /nfs/dbraw/zinc/23/21/61/169232161.db2.gz ATFIONXPTSCYGR-UHFFFAOYSA-N 0 0 114.108 -0.890 50 0 in-vitro ABAARN [NH3+]Cc1nocc1C(=O)[O-] 82409830 169232254 /nfs/dbraw/zinc/23/22/54/169232254.db2.gz ITAKWZBKBCGIEX-UHFFFAOYSA-N 0 0 142.114 -0.169 50 0 ABAARN NCc1nnc(N2CCOCC2)o1 11587223 169232294 /nfs/dbraw/zinc/23/22/94/169232294.db2.gz ZWQQTSYPDGSXMW-UHFFFAOYSA-N 0 0 184.199 -0.635 50 0 ABAARN NCc1noc(C(=O)NC2CC2)n1 34924901 169232448 /nfs/dbraw/zinc/23/24/48/169232448.db2.gz LSAYAJUEWXFYPR-UHFFFAOYSA-N 0 0 182.183 -0.580 50 0 ABAARN NN1C(=O)NC2(CCCC2)C1=O 4218641 169232496 /nfs/dbraw/zinc/23/24/96/169232496.db2.gz XWUJSAXHQJZQCG-UHFFFAOYSA-N 0 0 169.184 -0.275 50 0 ABAARN [NH3+]Cc1n[n-]c(=S)o1 40846927 169232545 /nfs/dbraw/zinc/23/25/45/169232545.db2.gz KFLLGVCMGISNML-UHFFFAOYSA-N 0 0 131.160 -0.183 50 0 in-vitro ABAARN NCc1noc([C@H]2CCC(=O)N2)n1 169676252 169232626 /nfs/dbraw/zinc/23/26/26/169232626.db2.gz YWYIFZQJRLTEKN-SCSAIBSYSA-N 0 0 182.183 -0.521 50 0 ABAARN NCc1noc(CNC(=O)C2CC2)n1 169676249 169232823 /nfs/dbraw/zinc/23/28/23/169232823.db2.gz ZZKWZGBLLRKTML-UHFFFAOYSA-N 0 0 196.210 -0.446 50 0 ABAARN NN1C(=O)CCC1=O 1574106 169232898 /nfs/dbraw/zinc/23/28/98/169232898.db2.gz FLTYUHLOJTZHAP-UHFFFAOYSA-N 0 0 114.104 -0.991 50 0 in-vitro ABAARN NCc1nnco1 4205192 169233027 /nfs/dbraw/zinc/23/30/27/169233027.db2.gz FLOHHSLSDRAFET-UHFFFAOYSA-N 0 0 99.093 -0.472 50 0 ABAARN NCc1noc([C@@H]2CCC(=O)N2)n1 169676251 169233205 /nfs/dbraw/zinc/23/32/05/169233205.db2.gz YWYIFZQJRLTEKN-BYPYZUCNSA-N 0 0 182.183 -0.521 50 0 ABAARN NCc1nncs1 2548452 169233282 /nfs/dbraw/zinc/23/32/82/169233282.db2.gz MGOALIGCJKNQBC-UHFFFAOYSA-N 0 0 115.161 -0.003 50 0 ABAARN NN1CCOCC1 84403363 169233564 /nfs/dbraw/zinc/23/35/64/169233564.db2.gz MKQLBNJQQZRQJU-UHFFFAOYSA-N 0 0 102.137 -0.808 50 0 in-vitro ABAARN NN1CCOC1=O 4578995 169233739 /nfs/dbraw/zinc/23/37/39/169233739.db2.gz KYCJNIUHWNJNCT-UHFFFAOYSA-N 0 0 102.093 -0.688 50 0 world ABAARN NN1CCCNC1=O 95218320 169233744 /nfs/dbraw/zinc/23/37/44/169233744.db2.gz HTSXUSHBMJIFEI-UHFFFAOYSA-N 0 0 115.136 -0.725 50 0 in-vitro ABAARN NN1CCNC1=S 39240185 169233778 /nfs/dbraw/zinc/23/37/78/169233778.db2.gz QVUZWDCOZDRQDD-UHFFFAOYSA-N 0 0 117.177 -0.539 50 0 ABAARN NN1CCC1=O 34370334 169233782 /nfs/dbraw/zinc/23/37/82/169233782.db2.gz JTFLUJJESVAQGM-UHFFFAOYSA-N 0 0 86.094 -0.908 50 0 in-vitro ABAARN NN1CCC(O)CC1 38863528 169233875 /nfs/dbraw/zinc/23/38/75/169233875.db2.gz KEHRVXCBFSPWOH-UHFFFAOYSA-N 0 0 116.164 -0.683 50 0 ABAARN NN1CCCC1=O 13550143 169233887 /nfs/dbraw/zinc/23/38/87/169233887.db2.gz LSROBYZLBGODRN-UHFFFAOYSA-N 0 0 100.121 -0.518 50 0 in-vitro ABAARN NN1CCSCC1 39257657 169233989 /nfs/dbraw/zinc/23/39/89/169233989.db2.gz IAFSUZIBZMPMPK-UHFFFAOYSA-N 0 0 118.205 -0.091 50 0 ABAARN NN1CCC1 19170140 169234051 /nfs/dbraw/zinc/23/40/51/169234051.db2.gz BDIIXJCOXLQTKD-UHFFFAOYSA-N 0 0 72.111 -0.434 50 0 in-vitro ABAARN NN1CCCCC1=O 21298954 169234114 /nfs/dbraw/zinc/23/41/14/169234114.db2.gz MDCDHGVIPGMQNR-UHFFFAOYSA-N 0 0 114.148 -0.127 50 0 in-vitro ABAARN NN1C(=O)c2ccncc2C1=O 126907774 169234116 /nfs/dbraw/zinc/23/41/16/169234116.db2.gz CCPIYDWSZDQLQC-UHFFFAOYSA-N 0 0 163.136 -0.449 50 0 ABAARN NN1CCCC1 19167244 169234148 /nfs/dbraw/zinc/23/41/48/169234148.db2.gz SBMSLRMNBSMKQC-UHFFFAOYSA-N 0 0 86.138 -0.044 50 0 in-vitro ABAARN NNC(=S)NC1CCC1 52211659 169235621 /nfs/dbraw/zinc/23/56/21/169235621.db2.gz ZJFHTCPHHWLYDQ-UHFFFAOYSA-N 0 0 145.231 -0.123 50 0 ABAARN NNC(=S)N1CCOCC1 2565650 169235659 /nfs/dbraw/zinc/23/56/59/169235659.db2.gz ACWSTHNVQZSSGQ-UHFFFAOYSA-N 0 0 161.230 -0.933 50 0 in-vitro ABAARN NNC(=S)NCC(F)(F)F 26515855 169235988 /nfs/dbraw/zinc/23/59/88/169235988.db2.gz PNDLMDHLOFBFTI-UHFFFAOYSA-N 0 0 173.163 -0.114 50 0 in-vitro ABAARN NNC(=S)NC1CC1 2161321 169236013 /nfs/dbraw/zinc/23/60/13/169236013.db2.gz IWYSVPJSANLOFP-UHFFFAOYSA-N 0 0 131.204 -0.513 50 0 in-vitro ABAARN NNCC(F)F 20475278 169236500 /nfs/dbraw/zinc/23/65/00/169236500.db2.gz YSIWOENJQAUPPK-UHFFFAOYSA-N 0 0 96.080 -0.285 50 0 in-vitro ABAARN NNC1CSC1 91692968 169236529 /nfs/dbraw/zinc/23/65/29/169236529.db2.gz LULIHVHEFKJJNF-UHFFFAOYSA-N 0 0 104.178 -0.435 50 0 in-vitro ABAARN NNC(=S)NC[C@H]1CCCO1 3885879 169236556 /nfs/dbraw/zinc/23/65/56/169236556.db2.gz LLFDTMAFLOEKAX-RXMQYKEDSA-N 0 0 175.257 -0.497 50 0 in-vitro ABAARN NNC[C@@H](O)C(F)(F)F 82680415 169236572 /nfs/dbraw/zinc/23/65/72/169236572.db2.gz ZFRGALNQTKHBTE-UWTATZPHSA-N 0 0 144.096 -0.627 50 0 in-vitro ABAARN NNS(=O)(=O)Cc1ccccc1 1702001 169236587 /nfs/dbraw/zinc/23/65/87/169236587.db2.gz XBCFRZRVCDUSGX-UHFFFAOYSA-N 0 0 186.236 -0.020 50 0 in-vitro ABAARN NNCc1cnccn1 95093512 169236605 /nfs/dbraw/zinc/23/66/05/169236605.db2.gz UPLFPQBPSJMIIB-UHFFFAOYSA-N 0 0 124.147 -0.560 50 0 in-vitro ABAARN NNC1CC1 82046551 169236647 /nfs/dbraw/zinc/23/66/47/169236647.db2.gz GPSINNCBFURFNQ-UHFFFAOYSA-N 0 0 72.111 -0.388 50 0 in-vitro ABAARN NNC1CCS(=O)(=O)CC1 42288607 169236651 /nfs/dbraw/zinc/23/66/51/169236651.db2.gz FMNMVHJGCREHEP-UHFFFAOYSA-N 0 0 164.230 -0.973 50 0 in-vitro ABAARN NNC[C@@H]1CCCO1 19171881 169236652 /nfs/dbraw/zinc/23/66/52/169236652.db2.gz NHEFPUCRUDGNLK-YFKPBYRVSA-N 0 0 116.164 -0.371 50 0 in-vitro ABAARN NNC[C@H](O)C(F)(F)F 82680414 169236667 /nfs/dbraw/zinc/23/66/67/169236667.db2.gz ZFRGALNQTKHBTE-REOHCLBHSA-N 0 0 144.096 -0.627 50 0 in-vitro ABAARN NNCc1ccnnc1 78643583 169236673 /nfs/dbraw/zinc/23/66/73/169236673.db2.gz TUEFIYFYEMAAFH-UHFFFAOYSA-N 0 0 124.147 -0.560 50 0 ABAARN NNCc1ncccn1 54458745 169236761 /nfs/dbraw/zinc/23/67/61/169236761.db2.gz ZHDAAYNONOJQLC-UHFFFAOYSA-N 0 0 124.147 -0.560 50 0 ABAARN NNCc1cccnn1 95743198 169236770 /nfs/dbraw/zinc/23/67/70/169236770.db2.gz HIWQCSGVGPQVIX-UHFFFAOYSA-N 0 0 124.147 -0.560 50 0 ABAARN NNC[C@H]1CCCO1 19171884 169236773 /nfs/dbraw/zinc/23/67/73/169236773.db2.gz NHEFPUCRUDGNLK-RXMQYKEDSA-N 0 0 116.164 -0.371 50 0 in-vitro ABAARN NNC(=S)NCCc1ccccn1 20426604 169236836 /nfs/dbraw/zinc/23/68/36/169236836.db2.gz UHPMTSNQAFFPSP-UHFFFAOYSA-N 0 0 196.279 -0.038 50 0 in-vitro ABAARN NNCCCn1ccnc1 49327539 169236842 /nfs/dbraw/zinc/23/68/42/169236842.db2.gz NOUPXDWBZKPRCC-UHFFFAOYSA-N 0 0 140.190 -0.264 50 0 ABAARN NNC[C@H]1CCOC1 19398302 169236849 /nfs/dbraw/zinc/23/68/49/169236849.db2.gz QNSWVOXQANTIEO-RXMQYKEDSA-N 0 0 116.164 -0.514 50 0 ABAARN NNC(=S)NC[C@@H]1CCCO1 269668 169236892 /nfs/dbraw/zinc/23/68/92/169236892.db2.gz LLFDTMAFLOEKAX-YFKPBYRVSA-N 0 0 175.257 -0.497 50 0 in-vitro ABAARN NNCCCCO 36455515 169237005 /nfs/dbraw/zinc/23/70/05/169237005.db2.gz FQKGONKJQQBWKD-UHFFFAOYSA-N 0 0 104.153 -0.778 50 0 in-vitro ABAARN NNCC1CCOCC1 19172736 169237019 /nfs/dbraw/zinc/23/70/19/169237019.db2.gz GHNAAIHHJRCQOA-UHFFFAOYSA-N 0 0 130.191 -0.124 50 0 in-vitro ABAARN N=NC1N[C@@H]2CCCC[C@H]2N1 59538704 169237038 /nfs/dbraw/zinc/23/70/38/169237038.db2.gz XDVZRWHIFFUAPI-PHDIDXHHSA-N 0 0 154.217 -0.280 50 0 ABAARN N=NC1N[C@H]2CCCC[C@@H]2N1 59538714 169237051 /nfs/dbraw/zinc/23/70/51/169237051.db2.gz XDVZRWHIFFUAPI-WDSKDSINSA-N 0 0 154.217 -0.280 50 0 ABAARN NNCC1CC1 19803177 169237052 /nfs/dbraw/zinc/23/70/52/169237052.db2.gz FBFGFCAGFFHMPG-UHFFFAOYSA-N 0 0 86.138 -0.140 50 0 in-vitro ABAARN N=NC1N[C@H]2CCCC[C@H]2N1 59538709 169237057 /nfs/dbraw/zinc/23/70/57/169237057.db2.gz XDVZRWHIFFUAPI-OLQVQODUSA-N 0 0 154.217 -0.280 50 0 ABAARN NNC[C@@H]1CCOC1 19398301 169237067 /nfs/dbraw/zinc/23/70/67/169237067.db2.gz QNSWVOXQANTIEO-YFKPBYRVSA-N 0 0 116.164 -0.514 50 0 ABAARN NNS(=O)(=O)c1ccc(F)cc1 67361 169237072 /nfs/dbraw/zinc/23/70/72/169237072.db2.gz UZSHFUWBHXJQAR-UHFFFAOYSA-N 0 0 190.199 -0.022 50 0 in-vitro ABAARN NNCc1cncnc1 72193725 169237091 /nfs/dbraw/zinc/23/70/91/169237091.db2.gz FWSYLVSAXYNDJO-UHFFFAOYSA-N 0 0 124.147 -0.560 50 0 in-vitro ABAARN NNS(=O)(=O)c1ccccc1 154607 169237094 /nfs/dbraw/zinc/23/70/94/169237094.db2.gz VJRITMATACIYAF-UHFFFAOYSA-N 0 0 172.209 -0.161 50 0 in-vitro ABAARN NNC1CCOCC1 89222928 169237125 /nfs/dbraw/zinc/23/71/25/169237125.db2.gz CMXVPHSHKFQSHM-UHFFFAOYSA-N 0 0 116.164 -0.371 50 0 in-vitro ABAARN NNC1=NS(=O)(=O)c2ccccc21 6927953 169237204 /nfs/dbraw/zinc/23/72/04/169237204.db2.gz UIIBWSCDDIBUHB-UHFFFAOYSA-N 0 0 197.219 -0.401 50 0 in-vitro ABAARN NN=C1NCCN=C1Cl 95902212 169237291 /nfs/dbraw/zinc/23/72/91/169237291.db2.gz WXRBTRKHNUKHOS-SCSAIBSYSA-N 0 0 146.581 -0.513 50 0 ABAARN NN[C@@H]1CCOC1 66351473 169237296 /nfs/dbraw/zinc/23/72/96/169237296.db2.gz KUFLBKOBMGLOKO-SCSAIBSYSA-N 0 0 102.137 -0.761 50 0 in-vitro ABAARN NN[C@H]1CCC[C@@H]1O 37693453 169237311 /nfs/dbraw/zinc/23/73/11/169237311.db2.gz AVNLGJQEAPPVNR-WHFBIAKZSA-N 0 0 116.164 -0.637 50 0 ABAARN NNc1cc(=O)[nH]cn1 13303321 169237329 /nfs/dbraw/zinc/23/73/29/169237329.db2.gz SOZMLVZVUQOOND-UHFFFAOYSA-N 0 0 126.119 -0.945 50 0 in-vitro ABAARN NN[C@@H]1CCCOC1 70535877 169237396 /nfs/dbraw/zinc/23/73/96/169237396.db2.gz FHIXGYOFLLSVOG-RXMQYKEDSA-N 0 0 116.164 -0.371 50 0 ABAARN NN[C@H]1CCC[C@H]1O 37693452 169237491 /nfs/dbraw/zinc/23/74/91/169237491.db2.gz AVNLGJQEAPPVNR-CRCLSJGQSA-N 0 0 116.164 -0.637 50 0 ABAARN NN[C@H]1CCCOC1 70535876 169237528 /nfs/dbraw/zinc/23/75/28/169237528.db2.gz FHIXGYOFLLSVOG-YFKPBYRVSA-N 0 0 116.164 -0.371 50 0 ABAARN NN[C@@H]1CCC[C@H]1O 36720722 169237671 /nfs/dbraw/zinc/23/76/71/169237671.db2.gz AVNLGJQEAPPVNR-RFZPGFLSSA-N 0 0 116.164 -0.637 50 0 in-vitro ABAARN NN[C@@H]1CCCC[C@H]1O 19737431 169237692 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/nfs/dbraw/zinc/24/10/82/169241082.db2.gz WQAIYIVOEJWVLC-UHFFFAOYSA-N 0 0 199.191 -0.130 50 0 ABAARN NS(=O)(=O)CC1CC1 38136998 169241170 /nfs/dbraw/zinc/24/11/70/169241170.db2.gz GTPINKYWKTZDBU-UHFFFAOYSA-N 0 0 135.188 -0.315 50 0 in-vitro ABAARN NS(=O)(=O)c1ccc(Cl)nn1 39054074 169241213 /nfs/dbraw/zinc/24/12/13/169241213.db2.gz MWSOVRUZABYQCR-UHFFFAOYSA-N 0 0 193.615 -0.223 50 0 ABAARN NS(=O)(=O)N1CCCC1 20255478 169241228 /nfs/dbraw/zinc/24/12/28/169241228.db2.gz LPPOVVJDAVMOET-UHFFFAOYSA-N 0 0 150.203 -0.714 50 0 in-vitro ABAARN NS(=O)(=O)CC1CCOCC1 52173628 169241248 /nfs/dbraw/zinc/24/12/48/169241248.db2.gz LIYDRYVJVDFNJV-UHFFFAOYSA-N 0 0 179.241 -0.299 50 0 in-vitro ABAARN [NH3+][C@@H](C(=O)[O-])C1CC1 4204159 169241467 /nfs/dbraw/zinc/24/14/67/169241467.db2.gz BUSBCPMSNBMUMT-SCSAIBSYSA-N 0 0 115.132 -0.192 50 0 in-vitro ABAARN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1cccnc1 3091360 169241518 /nfs/dbraw/zinc/24/15/18/169241518.db2.gz FHHXXEYZWSACRS-RNFRBKRXSA-N 0 0 182.179 -0.473 50 0 ABAARN [NH3+][C@@H](C(=O)[O-])[C@@H](O)C(F)(F)F 1616663 169241559 /nfs/dbraw/zinc/24/15/59/169241559.db2.gz ITYVCUQVLKIGEY-JCYAYHJZSA-N 0 0 173.090 -0.679 50 0 ABAARN NS(=O)(=O)c1cc[nH]n1 80223271 169241575 /nfs/dbraw/zinc/24/15/75/169241575.db2.gz LSJVQKDTVCDSPE-UHFFFAOYSA-N 0 0 147.159 -0.943 50 0 in-vitro ABAARN [NH3+][C@@H](C(=O)[O-])[C@@H]1CCCOC1 82581554 169241586 /nfs/dbraw/zinc/24/15/86/169241586.db2.gz BGPODSGVEGWTLX-PHDIDXHHSA-N 0 0 159.185 -0.175 50 0 in-vitro ABAARN [NH3+][C@@H](C(=O)[O-])[C@@H]1CCCO1 34602207 169241683 /nfs/dbraw/zinc/24/16/83/169241683.db2.gz VNNXSYIKLNOOMH-CRCLSJGQSA-N 0 0 145.158 -0.423 50 0 in-vitro ABAARN NS(=O)(=O)c1ccccc1CO 39054031 169241699 /nfs/dbraw/zinc/24/16/99/169241699.db2.gz WEOWVOUGOCILSH-UHFFFAOYSA-N 0 0 187.220 -0.174 50 0 ABAARN [NH3+][C@@H](C(=O)[O-])[C@H]1CCCO1 34602206 169241749 /nfs/dbraw/zinc/24/17/49/169241749.db2.gz VNNXSYIKLNOOMH-RFZPGFLSSA-N 0 0 145.158 -0.423 50 0 in-vitro ABAARN NS(=O)(=O)c1cnc2ccccn12 39054589 169241752 /nfs/dbraw/zinc/24/17/52/169241752.db2.gz LWTUEMZJKJCAIY-UHFFFAOYSA-N 0 0 197.219 -0.018 50 0 ABAARN NS(=O)(=O)c1ccco1 34120373 169241759 /nfs/dbraw/zinc/24/17/59/169241759.db2.gz RHBMVXBGYGIDJN-UHFFFAOYSA-N 0 0 147.155 -0.073 50 0 in-vitro ABAARN NS(=O)(=O)c1cccnc1 1661166 169241773 /nfs/dbraw/zinc/24/17/73/169241773.db2.gz NKFLEFWUYAUDJV-UHFFFAOYSA-N 0 0 158.182 -0.271 50 0 in-vitro ABAARN NS(=O)(=O)c1ccsc1CO 30714504 169241833 /nfs/dbraw/zinc/24/18/33/169241833.db2.gz OODNYCRFXITGQK-UHFFFAOYSA-N 0 0 193.249 -0.112 50 0 ABAARN NS(=O)(=O)c1cccnn1 52831882 169241834 /nfs/dbraw/zinc/24/18/34/169241834.db2.gz CLXNXKPFPIZSKE-UHFFFAOYSA-N 0 0 159.170 -0.876 50 0 in-vitro ABAARN [NH3+][C@@H](C(=O)[O-])c1cnccn1 3677188 169241835 /nfs/dbraw/zinc/24/18/35/169241835.db2.gz WNZALDQQHVVLDF-RXMQYKEDSA-N 0 0 153.141 -0.439 50 0 in-vitro ABAARN NS(=O)(=O)c1ncccc1F 39053959 169241917 /nfs/dbraw/zinc/24/19/17/169241917.db2.gz YXQKUNICQNTDLU-UHFFFAOYSA-N 0 0 176.172 -0.132 50 0 in-vitro ABAARN NS(=O)(=O)c1cncnc1 39053887 169241925 /nfs/dbraw/zinc/24/19/25/169241925.db2.gz NIRIGNIPEFMZHT-UHFFFAOYSA-N 0 0 159.170 -0.876 50 0 ABAARN [NH3+][C@@H](C(=O)[O-])[C@H]1CCOC1 12506594 169241948 /nfs/dbraw/zinc/24/19/48/169241948.db2.gz HAKFKLNJIKJGET-CRCLSJGQSA-N 0 0 145.158 -0.565 50 0 in-vitro ABAARN NS(=O)(=O)c1ncc(Cl)cn1 168090036 169241958 /nfs/dbraw/zinc/24/19/58/169241958.db2.gz TZHICOZZSDYQDD-UHFFFAOYSA-N 0 0 193.615 -0.223 50 0 ABAARN NS(=O)(=O)c1nccs1 1484979 169241966 /nfs/dbraw/zinc/24/19/66/169241966.db2.gz WKXVETMYCFRGET-UHFFFAOYSA-N 0 0 164.211 -0.210 50 0 in-vitro ABAARN NS(=O)(=O)c1ncsn1 60052450 169242031 /nfs/dbraw/zinc/24/20/31/169242031.db2.gz REUQZLGMVDQWBR-UHFFFAOYSA-N 0 0 165.199 -0.815 50 0 ABAARN NS(=O)(=O)c1cnc2n1CCC2 95875846 169242050 /nfs/dbraw/zinc/24/20/50/169242050.db2.gz SIAJGWILHWNWCO-UHFFFAOYSA-N 0 0 187.224 -0.523 50 0 in-vitro ABAARN N[C@@H](C(=O)[O-])[C@H]1CCCC[NH2+]1 39058058 169242140 /nfs/dbraw/zinc/24/21/40/169242140.db2.gz ORPZZYZKWRXDCT-PHDIDXHHSA-N 0 0 158.201 -0.460 50 0 in-vitro ABAARN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1cccnc1 3091359 169242150 /nfs/dbraw/zinc/24/21/50/169242150.db2.gz FHHXXEYZWSACRS-RQJHMYQMSA-N 0 0 182.179 -0.473 50 0 ABAARN [NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F 1616664 169242167 /nfs/dbraw/zinc/24/21/67/169242167.db2.gz ITYVCUQVLKIGEY-NCGGTJAESA-N 0 0 173.090 -0.679 50 0 ABAARN [NH3+][C@@H](C(=O)[O-])[C@H]1CCCOC1 2599274 169242202 /nfs/dbraw/zinc/24/22/02/169242202.db2.gz BGPODSGVEGWTLX-NTSWFWBYSA-N 0 0 159.185 -0.175 50 0 in-vitro ABAARN [NH3+][C@@H](C(=O)[O-])[C@@H]1CCOC1 12506590 169242228 /nfs/dbraw/zinc/24/22/28/169242228.db2.gz HAKFKLNJIKJGET-RFZPGFLSSA-N 0 0 145.158 -0.565 50 0 in-vitro ABAARN N[C@@H](C(=O)[O-])[C@@H]1CCCC[NH2+]1 39058057 169242237 /nfs/dbraw/zinc/24/22/37/169242237.db2.gz ORPZZYZKWRXDCT-NTSWFWBYSA-N 0 0 158.201 -0.460 50 0 in-vitro ABAARN NS(=O)(=O)c1ccoc1 39053878 169242302 /nfs/dbraw/zinc/24/23/02/169242302.db2.gz XNTWONAICPPJDM-UHFFFAOYSA-N 0 0 147.155 -0.073 50 0 in-vitro ABAARN NS(=O)(=O)c1ncccn1 39053883 169242306 /nfs/dbraw/zinc/24/23/06/169242306.db2.gz WJJBIYLGJUVNJX-UHFFFAOYSA-N 0 0 159.170 -0.876 50 0 in-vitro ABAARN NS(=O)(=O)c1cnc(Cl)nc1 35357507 169242328 /nfs/dbraw/zinc/24/23/28/169242328.db2.gz GWBIDJWAGDFKQL-UHFFFAOYSA-N 0 0 193.615 -0.223 50 0 ABAARN NS(=O)(=O)c1cn[nH]c1 37895076 169242366 /nfs/dbraw/zinc/24/23/66/169242366.db2.gz UOMASYSEPDZKSQ-UHFFFAOYSA-N 0 0 147.159 -0.943 50 0 in-vitro ABAARN NS(=O)(=O)c1ncnc2nc[nH]c12 4715015 169242430 /nfs/dbraw/zinc/24/24/30/169242430.db2.gz PCTGSUQZDBBLHN-UHFFFAOYSA-N 0 0 199.195 -1.000 50 0 ABAARN [NH3+][C@@H](C(=O)[O-])C1CCOCC1 4202594 169242447 /nfs/dbraw/zinc/24/24/47/169242447.db2.gz XLZJPHKIECMDPG-ZCFIWIBFSA-N 0 0 159.185 -0.175 50 0 in-vitro ABAARN NS(=O)(=O)c1ccccn1 19872699 169242452 /nfs/dbraw/zinc/24/24/52/169242452.db2.gz DWJMBQYORXLGAE-UHFFFAOYSA-N 0 0 158.182 -0.271 50 0 in-vitro ABAARN [NH3+][C@@H](C(=O)[O-])C1CCC(O)CC1 6158074 169242453 /nfs/dbraw/zinc/24/24/53/169242453.db2.gz IMYYCZADDHYKLF-KPGICGJXSA-N 0 0 173.212 -0.051 50 0 ABAARN [NH3+][C@@H](C(=O)[O-])C1COC1 34075409 169242493 /nfs/dbraw/zinc/24/24/93/169242493.db2.gz RMQBFQWTJJLVRW-SCSAIBSYSA-N 0 0 131.131 -0.955 50 0 in-vitro ABAARN NS(=O)(=O)c1cnccn1 43674159 169242494 /nfs/dbraw/zinc/24/24/94/169242494.db2.gz XTIHOBZPEKJCRA-UHFFFAOYSA-N 0 0 159.170 -0.876 50 0 in-vitro ABAARN NS(=O)(=O)c1cscn1 34462365 169242536 /nfs/dbraw/zinc/24/25/36/169242536.db2.gz CCWMGEAHQMJNQM-UHFFFAOYSA-N 0 0 164.211 -0.210 50 0 ABAARN NS(=O)(=O)c1ccncc1 39218333 169242579 /nfs/dbraw/zinc/24/25/79/169242579.db2.gz XFIUZEAHIJGTTB-UHFFFAOYSA-N 0 0 158.182 -0.271 50 0 in-vitro ABAARN [NH3+][C@@H](CC1=NC(=S)N=C1)C(=O)[O-] 39937218 169242917 /nfs/dbraw/zinc/24/29/17/169242917.db2.gz NYCOUFMGUFTKTL-BYPYZUCNSA-N 0 0 185.208 -0.401 50 0 ABAARN [NH3+][C@@H](CCCC1OCCO1)C(=O)[O-] 2524882 169244067 /nfs/dbraw/zinc/24/40/67/169244067.db2.gz RQULWPSGQYZREI-LURJTMIESA-N 0 0 189.211 -0.059 50 0 in-vitro ABAARN [NH3+][C@@H](CCCCO)C(=O)[O-] 1747033 169244121 /nfs/dbraw/zinc/24/41/21/169244121.db2.gz OLUWXTFAPJJWPL-YFKPBYRVSA-N 0 0 147.174 -0.439 50 0 in-vivo ABAARN [NH3+][C@@H](CF)C(=O)[O-] 2008697 169244134 /nfs/dbraw/zinc/24/41/34/169244134.db2.gz UYTSRQMXRROFPU-REOHCLBHSA-N 0 0 107.084 -0.632 50 0 in-vitro ABAARN N[C@@H](CO)C(F)(F)F 68576983 169244251 /nfs/dbraw/zinc/24/42/51/169244251.db2.gz SGTSVIYDHWMNGL-REOHCLBHSA-N 0 0 129.081 -0.132 50 0 in-vitro ABAARN [NH3+][C@@H](CCN1CCOCC1)C(=O)[O-] 19840747 169244671 /nfs/dbraw/zinc/24/46/71/169244671.db2.gz ONSDVFIYMCKDLR-ZETCQYMHSA-N 0 0 188.227 -0.879 50 0 biogenic,in-vitro ABAARN N[C@@H](C[NH+]1CCCCC1)C(=O)[O-] 43699923 169244981 /nfs/dbraw/zinc/24/49/81/169244981.db2.gz GUVRVXOFGFQXCS-ZETCQYMHSA-N 0 0 172.228 -0.116 50 0 ABAARN [NH3+][C@@H](CCCO)C(=O)[O-] 1571334 169245019 /nfs/dbraw/zinc/24/50/19/169245019.db2.gz CZWARROQQFCFJB-BYPYZUCNSA-N 0 0 133.147 -0.829 50 0 endogenous,in-man ABAARN [NH3+][C@@H](CC[P@H](=O)CO)C(=O)[O-] 1530020 169245038 /nfs/dbraw/zinc/24/50/38/169245038.db2.gz FNJQGUKETYGBGL-BYPYZUCNSA-N 0 0 181.128 -0.702 50 0 ABAARN [NH3+][C@@H](CCF)C(=O)[O-] 38948561 169245093 /nfs/dbraw/zinc/24/50/93/169245093.db2.gz LJYFXGDRJCHELF-VKHMYHEASA-N 0 0 121.111 -0.242 50 0 ABAARN [NH3+][C@@H](COC(F)(F)F)C(=O)[O-] 71792885 169245762 /nfs/dbraw/zinc/24/57/62/169245762.db2.gz BGDJXHSDJCFWPX-REOHCLBHSA-N 0 0 173.090 -0.065 50 0 in-vitro ABAARN [NH3+][C@@H](CSCCO)C(=O)[O-] 2525397 169246989 /nfs/dbraw/zinc/24/69/89/169246989.db2.gz MWFRVMDVLYIXJF-BYPYZUCNSA-N 0 0 165.214 -0.876 50 0 in-vivo ABAARN [NH3+][C@@H](C[C@H]1CCOC1)C(=O)[O-] 49688645 169247054 /nfs/dbraw/zinc/24/70/54/169247054.db2.gz OTUZUAJROYEUAS-RITPCOANSA-N 0 0 159.185 -0.175 50 0 in-vitro ABAARN [NH3+][C@@H](Cn1cccn1)C(=O)[O-] 895518 169247099 /nfs/dbraw/zinc/24/70/99/169247099.db2.gz PIGOPELHGLPKLL-YFKPBYRVSA-N 0 0 155.157 -0.705 50 0 endogenous,in-man ABAARN [NH3+][C@@H](Cc1cc[n+]([O-])cc1)C(=O)[O-] 44286469 169247119 /nfs/dbraw/zinc/24/71/19/169247119.db2.gz AQCBOZOEFVOFGR-ZETCQYMHSA-N 0 0 182.179 -0.726 50 0 ABAARN [NH3+][C@@H](Cc1ccncn1)C(=O)[O-] 17013214 169247122 /nfs/dbraw/zinc/24/71/22/169247122.db2.gz VPAWHCGYWCVBBF-LURJTMIESA-N 0 0 167.168 -0.569 50 0 ABAARN [NH3+][C@@H](Cc1cc[nH]c1)C(=O)[O-] 45792914 169247247 /nfs/dbraw/zinc/24/72/47/169247247.db2.gz SDMNFUKYUGGKNV-LURJTMIESA-N 0 0 154.169 -0.031 50 0 ABAARN [NH3+][C@@H](Cc1ccno1)C(=O)[O-] 34524176 169247336 /nfs/dbraw/zinc/24/73/36/169247336.db2.gz YZRGWMSKFDDWIE-YFKPBYRVSA-N 0 0 156.141 -0.371 50 0 ABAARN [NH3+][C@@H](Cc1cn[nH]c1)C(=O)[O-] 82406772 169247438 /nfs/dbraw/zinc/24/74/38/169247438.db2.gz CRANRHDFXPQPHR-YFKPBYRVSA-N 0 0 155.157 -0.636 50 0 in-vitro ABAARN [NH3+][C@@H](Cc1ccc[nH]1)C(=O)[O-] 43898862 169247530 /nfs/dbraw/zinc/24/75/30/169247530.db2.gz REBWUCRWJNKVLL-LURJTMIESA-N 0 0 154.169 -0.031 50 0 ABAARN [NH3+][C@@H](Cn1cc(Cl)cn1)C(=O)[O-] 45436849 169247571 /nfs/dbraw/zinc/24/75/71/169247571.db2.gz ZIXXZYJVLRQSMP-YFKPBYRVSA-N 0 0 189.602 -0.052 50 0 in-vitro ABAARN [NH3+][C@@H](CSCCCO)C(=O)[O-] 1618869 169247596 /nfs/dbraw/zinc/24/75/96/169247596.db2.gz KINWYTAUPKOPCQ-YFKPBYRVSA-N 0 0 179.241 -0.486 50 0 in-man ABAARN [NH3+][C@@H](NC(=O)c1ccccc1)C(=O)[O-] 91301615 169247643 /nfs/dbraw/zinc/24/76/43/169247643.db2.gz JRARHYJPRBTPIT-ZETCQYMHSA-N 0 0 194.190 -0.214 50 0 ABAARN [NH3+][C@@H](C[C@@H]1CCCO1)C(=O)[O-] 19426986 169247719 /nfs/dbraw/zinc/24/77/19/169247719.db2.gz IMSUDXBVOIOXLR-WDSKDSINSA-N 0 0 159.185 -0.033 50 0 ABAARN [NH3+][C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-] 2508135 169247723 /nfs/dbraw/zinc/24/77/23/169247723.db2.gz FVNKWWBXNSNIAR-BYPYZUCNSA-N 0 0 187.224 -0.347 50 0 in-vitro ABAARN [NH3+][C@@H](Cc1ncccn1)C(=O)[O-] 3954192 169247818 /nfs/dbraw/zinc/24/78/18/169247818.db2.gz XCNOBDDQOATTBY-YFKPBYRVSA-N 0 0 167.168 -0.569 50 0 in-vitro ABAARN [NH3+][C@@H](Cc1cocn1)C(=O)[O-] 82844962 169247933 /nfs/dbraw/zinc/24/79/33/169247933.db2.gz ATIDWBWNZAIOFY-YFKPBYRVSA-N 0 0 156.141 -0.371 50 0 ABAARN [NH3+][C@@H](C[C@H]1CCCO1)C(=O)[O-] 19426989 169247947 /nfs/dbraw/zinc/24/79/47/169247947.db2.gz IMSUDXBVOIOXLR-RITPCOANSA-N 0 0 159.185 -0.033 50 0 ABAARN [NH3+][C@@H](Cn1ccnc1)C(=O)[O-] 38339143 169247968 /nfs/dbraw/zinc/24/79/68/169247968.db2.gz FWBXNMSLCRNZOV-YFKPBYRVSA-N 0 0 155.157 -0.705 50 0 ABAARN [NH3+][C@@H](Cc1cc[nH]c(=O)c1)C(=O)[O-] 34179830 169248027 /nfs/dbraw/zinc/24/80/27/169248027.db2.gz MNNKGGLOPMHVRG-LURJTMIESA-N 0 0 182.179 -0.671 50 0 ABAARN [NH3+][C@@H](Cc1c[nH]cn1)C(=O)[O-] 6661227 169248053 /nfs/dbraw/zinc/24/80/53/169248053.db2.gz HNDVDQJCIGZPNO-YFKPBYRVSA-N 0 0 155.157 -0.636 50 0 aggregator,endogenous,fda ABAARN [NH3+][C@@H](Cn1cccc1)C(=O)[O-] 79272442 169248058 /nfs/dbraw/zinc/24/80/58/169248058.db2.gz VDHXLTBUWWQUPL-LURJTMIESA-N 0 0 154.169 -0.100 50 0 biogenic ABAARN [NH3+][C@@H](Cc1ccc(=O)[nH]c1)C(=O)[O-] 14620144 169248294 /nfs/dbraw/zinc/24/82/94/169248294.db2.gz YBGXFPUFAGQFCZ-LURJTMIESA-N 0 0 182.179 -0.671 50 0 ABAARN [NH3+][C@@H](Cc1cc[nH]n1)C(=O)[O-] 2036540 169248344 /nfs/dbraw/zinc/24/83/44/169248344.db2.gz VOWKMMDXKYIBPG-YFKPBYRVSA-N 0 0 155.157 -0.636 50 0 ABAARN [NH3+][C@@H](Cc1cncnc1)C(=O)[O-] 61893024 169248419 /nfs/dbraw/zinc/24/84/19/169248419.db2.gz UFURPNJIXOBVRS-LURJTMIESA-N 0 0 167.168 -0.569 50 0 ABAARN [NH3+][C@@H](C[C@@H]1CCOC1)C(=O)[O-] 49688644 169248478 /nfs/dbraw/zinc/24/84/78/169248478.db2.gz OTUZUAJROYEUAS-WDSKDSINSA-N 0 0 159.185 -0.175 50 0 in-vitro ABAARN [NH3+][C@@H]1C=CC[C@H]1C(=O)[O-] 39082959 169250293 /nfs/dbraw/zinc/25/02/93/169250293.db2.gz NLCBWTXCWRLPIR-RFZPGFLSSA-N 0 0 127.143 -0.026 50 0 ABAARN [NH3+][C@@H]1C=C[C@@H](C(=O)[O-])C1 13802233 169250631 /nfs/dbraw/zinc/25/06/31/169250631.db2.gz VTCHZFWYUPZZKL-RFZPGFLSSA-N 0 0 127.143 -0.026 50 0 in-vitro ABAARN [NH3+][C@@H]1C=CC[C@@H]1C(=O)[O-] 39082960 169251194 /nfs/dbraw/zinc/25/11/94/169251194.db2.gz NLCBWTXCWRLPIR-CRCLSJGQSA-N 0 0 127.143 -0.026 50 0 ABAARN [NH3+][C@@H]1C=C[C@H](C(=O)[O-])C1 2558242 169251229 /nfs/dbraw/zinc/25/12/29/169251229.db2.gz VTCHZFWYUPZZKL-CRCLSJGQSA-N 0 0 127.143 -0.026 50 0 in-vitro ABAARN [NH3+][C@@H]1CCCN(CC(=O)[O-])C1=O 26577091 169251516 /nfs/dbraw/zinc/25/15/16/169251516.db2.gz YKVVSZDSPDUEMH-RXMQYKEDSA-N 0 0 172.184 -0.979 50 0 ABAARN [NH3+][C@@H]1CCCN(CCC(=O)[O-])C1 41029949 169252126 /nfs/dbraw/zinc/25/21/26/169252126.db2.gz AZZCSPJFBBVHTN-SSDOTTSWSA-N 0 0 172.228 -0.116 50 0 ABAARN [NH3+][C@@H]1CCO[C@@H](CC(=O)[O-])C1 98087512 169253903 /nfs/dbraw/zinc/25/39/03/169253903.db2.gz NYLDYIWBAGCYDN-PHDIDXHHSA-N 0 0 159.185 -0.033 50 0 ABAARN [NH3+][C@@H]1CCO[C@H](CC(=O)[O-])C1 98087511 169254248 /nfs/dbraw/zinc/25/42/48/169254248.db2.gz NYLDYIWBAGCYDN-RITPCOANSA-N 0 0 159.185 -0.033 50 0 ABAARN N[C@@H]1CCOC1=O 34781669 169254701 /nfs/dbraw/zinc/25/47/01/169254701.db2.gz QJPWUUJVYOJNMH-GSVOUGTGSA-N 0 0 101.105 -0.739 50 0 endogenous,in-man ABAARN [NH3+][C@@H]1CC[C@H]1C(=O)[O-] 1606876 169255275 /nfs/dbraw/zinc/25/52/75/169255275.db2.gz NSQMWZLLTGEDQU-QWWZWVQMSA-N 0 0 115.132 -0.192 50 0 ABAARN [NH3+][C@@H]1CC[C@@H]1C(=O)[O-] 1606875 169255340 /nfs/dbraw/zinc/25/53/40/169255340.db2.gz NSQMWZLLTGEDQU-IUYQGCFVSA-N 0 0 115.132 -0.192 50 0 ABAARN [NH3+][C@@H]1COC[C@@H]1F 107257541 169256389 /nfs/dbraw/zinc/25/63/89/169256389.db2.gz QEFNMXYQEIJFEA-IUYQGCFVSA-N 0 0 105.112 -0.318 50 0 ABAARN [NH3+][C@@H]1CON=C1[O-] 34676245 169256633 /nfs/dbraw/zinc/25/66/33/169256633.db2.gz DYDCUQKUCUHJBH-UWTATZPHSA-N 0 0 102.093 -0.785 50 0 fda,metabolite ABAARN [NH3+][C@@H]1COC[C@H]1N1CCOCC1 96361352 169256647 /nfs/dbraw/zinc/25/66/47/169256647.db2.gz LVRARYPUYXXYIN-HTQZYQBOSA-N 0 0 172.228 -0.955 50 0 ABAARN [NH3+][C@@H]1COCCC1=O 82411748 169256822 /nfs/dbraw/zinc/25/68/22/169256822.db2.gz NVVVYJTWRYTNLG-SCSAIBSYSA-N 0 0 115.132 -0.697 50 0 ABAARN [NH3+][C@@H]1COCCC12OCCO2 95628876 169256863 /nfs/dbraw/zinc/25/68/63/169256863.db2.gz MKUXRXRMIKBPCS-ZCFIWIBFSA-N 0 0 159.185 -0.523 50 0 in-vitro ABAARN [NH3+][C@@H]1COC(=O)C1 13352907 169257386 /nfs/dbraw/zinc/25/73/86/169257386.db2.gz IFDRUMHFSJJIGX-VKHMYHEASA-N 0 0 101.105 -0.739 50 0 in-vitro ABAARN N[C@@H]1C[NH2+]CCC1(F)F 98095584 169257456 /nfs/dbraw/zinc/25/74/56/169257456.db2.gz KBHLPEQCVHZLOW-SCSAIBSYSA-N 0 0 136.145 -0.058 50 0 in-vitro ABAARN [NH3+][C@@H]1CSCCNC1=O 13532324 169257817 /nfs/dbraw/zinc/25/78/17/169257817.db2.gz NGIAYEBFKTVVQJ-SCSAIBSYSA-N 0 0 146.215 -0.823 50 0 ABAARN [NH3+][C@@H]1C[C@H](O)C[C@@H]1C(=O)[O-] 1483535 169258033 /nfs/dbraw/zinc/25/80/33/169258033.db2.gz NSGWHGZCFYZYMB-MROZADKFSA-N 0 0 145.158 -0.831 50 0 ABAARN N[C@H]1N=C2N=CN=C2C(=S)N1 26892537 169260147 /nfs/dbraw/zinc/26/01/47/169260147.db2.gz QIUWTFAWUWZASF-YFKPBYRVSA-N 0 0 167.197 -0.548 50 0 ABAARN [NH3+][C@@]1(C(=O)[O-])CCSC1 2244240 169260695 /nfs/dbraw/zinc/26/06/95/169260695.db2.gz SAKWWHXZZFRWCN-YFKPBYRVSA-N 0 0 147.199 -0.095 50 0 biogenic,in-vitro ABAARN N[C@@]1(C(=O)[O-])CCC[NH2+]C1 34278546 169260946 /nfs/dbraw/zinc/26/09/46/169260946.db2.gz OTBMCEBXMHDZCS-LURJTMIESA-N 0 0 144.174 -0.848 50 0 ABAARN [NH3+][C@@]1(C(=O)[O-])CN2CCC1CC2 20442420 169261079 /nfs/dbraw/zinc/26/10/79/169261079.db2.gz LXFNKALFOUSWOB-QMMMGPOBSA-N 0 0 170.212 -0.506 50 0 in-vitro ABAARN [NH3+][C@@]1(C(=O)[O-])CCOC1 32195213 169261118 /nfs/dbraw/zinc/26/11/18/169261118.db2.gz ATUWXXVBEAYCSQ-YFKPBYRVSA-N 0 0 131.131 -0.811 50 0 in-vitro ABAARN [NH3+][C@]1(C(=O)[O-])C[C@H](F)C1 100070937 169261210 /nfs/dbraw/zinc/26/12/10/169261210.db2.gz NTEDWGYJNHZKQW-IWLYVCSRSA-N 0 0 133.122 -0.100 50 0 fda ABAARN [NH3+][C@]1(C(=O)[O-])C[C@@H](F)C1 102916636 169261213 /nfs/dbraw/zinc/26/12/13/169261213.db2.gz NTEDWGYJNHZKQW-YUOXXFAHSA-N 0 0 133.122 -0.100 50 0 in-vitro ABAARN [NH3+][C@]1(C(=O)[O-])C[C@H](CO)C1 100088052 169261268 /nfs/dbraw/zinc/26/12/68/169261268.db2.gz URCBHRLIPUAWTF-DTXYKFKXSA-N 0 0 145.158 -0.829 50 0 ABAARN [NH3+][C@@]1(C(=O)[O-])CCCOC1 39952842 169261494 /nfs/dbraw/zinc/26/14/94/169261494.db2.gz RBDJRWBQJANLBU-LURJTMIESA-N 0 0 145.158 -0.421 50 0 in-vitro ABAARN [NH3+][C@H](C(=O)[O-])[C@@H]1CCCO1 34602205 169261738 /nfs/dbraw/zinc/26/17/38/169261738.db2.gz VNNXSYIKLNOOMH-WHFBIAKZSA-N 0 0 145.158 -0.423 50 0 in-vitro ABAARN [NH3+][C@H](C(=O)[O-])c1ccc(CO)c(O)c1 1482072 169261882 /nfs/dbraw/zinc/26/18/82/169261882.db2.gz JRBXPUUAYKCCLQ-QMMMGPOBSA-N 0 0 197.190 -0.031 50 0 in-man ABAARN [NH3+][C@H](C(=O)[O-])C1COC1 38433653 169261895 /nfs/dbraw/zinc/26/18/95/169261895.db2.gz RMQBFQWTJJLVRW-BYPYZUCNSA-N 0 0 131.131 -0.955 50 0 in-vitro ABAARN [NH3+][C@H](C(=O)[O-])[C@H]1CCOC1 12506592 169261897 /nfs/dbraw/zinc/26/18/97/169261897.db2.gz HAKFKLNJIKJGET-WHFBIAKZSA-N 0 0 145.158 -0.565 50 0 in-vitro ABAARN N[C@H](C(=O)[O-])[C@H]1CCCC[NH2+]1 39058056 169261911 /nfs/dbraw/zinc/26/19/11/169261911.db2.gz ORPZZYZKWRXDCT-RITPCOANSA-N 0 0 158.201 -0.460 50 0 in-vitro ABAARN [NH3+][C@H](C(=O)[O-])C1CCC(O)CC1 1869 169262075 /nfs/dbraw/zinc/26/20/75/169262075.db2.gz IMYYCZADDHYKLF-AHXFUIDQSA-N 0 0 173.212 -0.051 50 0 ABAARN [NH3+][C@H](C(=O)[O-])[C@@H]1CCCOC1 82581553 169262178 /nfs/dbraw/zinc/26/21/78/169262178.db2.gz BGPODSGVEGWTLX-RITPCOANSA-N 0 0 159.185 -0.175 50 0 in-vitro ABAARN [NH3+][C@H](C(=O)[O-])[C@@H]1CC(Cl)=NO1 3871381 169262202 /nfs/dbraw/zinc/26/22/02/169262202.db2.gz QAWIHIJWNYOLBE-OKKQSCSOSA-N 0 0 178.575 -0.261 50 0 in-man ABAARN [NH3+][C@H](C(=O)[O-])[C@@H]1CCOC1 2385504 169262348 /nfs/dbraw/zinc/26/23/48/169262348.db2.gz HAKFKLNJIKJGET-UHNVWZDZSA-N 0 0 145.158 -0.565 50 0 in-vitro ABAARN [NH3+][C@H](C(=O)[O-])C1CC1 4202387 169262375 /nfs/dbraw/zinc/26/23/75/169262375.db2.gz BUSBCPMSNBMUMT-BYPYZUCNSA-N 0 0 115.132 -0.192 50 0 in-vitro ABAARN [NH3+][C@H](C(=O)[O-])[C@@H](O)C(F)(F)F 1616665 169262411 /nfs/dbraw/zinc/26/24/11/169262411.db2.gz ITYVCUQVLKIGEY-NHYDCYSISA-N 0 0 173.090 -0.679 50 0 ABAARN [NH3+][C@H](C(=O)[O-])[C@H]1CCCOC1 82581552 169262636 /nfs/dbraw/zinc/26/26/36/169262636.db2.gz BGPODSGVEGWTLX-WDSKDSINSA-N 0 0 159.185 -0.175 50 0 in-vitro ABAARN [NH3+][C@H](C(=O)[O-])[C@H](O)c1cccnc1 3091358 169262641 /nfs/dbraw/zinc/26/26/41/169262641.db2.gz FHHXXEYZWSACRS-NKWVEPMBSA-N 0 0 182.179 -0.473 50 0 ABAARN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1cccnc1 3091357 169262716 /nfs/dbraw/zinc/26/27/16/169262716.db2.gz FHHXXEYZWSACRS-BQBZGAKWSA-N 0 0 182.179 -0.473 50 0 ABAARN [NH3+][C@H](C(=O)[O-])[C@H]1CCCO1 34602204 169262798 /nfs/dbraw/zinc/26/27/98/169262798.db2.gz VNNXSYIKLNOOMH-UHNVWZDZSA-N 0 0 145.158 -0.423 50 0 in-vitro ABAARN N[C@H](C(=O)[O-])[C@@H]1CCCC[NH2+]1 39058055 169262906 /nfs/dbraw/zinc/26/29/06/169262906.db2.gz ORPZZYZKWRXDCT-WDSKDSINSA-N 0 0 158.201 -0.460 50 0 in-vitro ABAARN [NH3+][C@@]1(CC(=O)[O-])CCOC1 82762643 169262967 /nfs/dbraw/zinc/26/29/67/169262967.db2.gz OJYRALLYAPWPTP-ZCFIWIBFSA-N 0 0 145.158 -0.421 50 0 in-vitro ABAARN [NH3+][C@H](C(=O)[O-])[C@H](O)C(F)(F)F 1616666 169263020 /nfs/dbraw/zinc/26/30/20/169263020.db2.gz ITYVCUQVLKIGEY-LWMBPPNESA-N 0 0 173.090 -0.679 50 0 ABAARN [NH3+][C@H](C(=O)[O-])C1CCOCC1 4202593 169263046 /nfs/dbraw/zinc/26/30/46/169263046.db2.gz XLZJPHKIECMDPG-LURJTMIESA-N 0 0 159.185 -0.175 50 0 in-vitro ABAARN [NH3+][C@H](C(=O)[O-])c1cnccn1 3677187 169263318 /nfs/dbraw/zinc/26/33/18/169263318.db2.gz WNZALDQQHVVLDF-YFKPBYRVSA-N 0 0 153.141 -0.439 50 0 in-vitro ABAARN [NH3+][C@H](CF)C(=O)[O-] 1529483 169264759 /nfs/dbraw/zinc/26/47/59/169264759.db2.gz UYTSRQMXRROFPU-UWTATZPHSA-N 0 0 107.084 -0.632 50 0 in-man ABAARN N[C@H](C[NH+]1CCCCC1)C(=O)[O-] 19366691 169264763 /nfs/dbraw/zinc/26/47/63/169264763.db2.gz GUVRVXOFGFQXCS-SSDOTTSWSA-N 0 0 172.228 -0.116 50 0 ABAARN N[C@H](CO)C(F)(F)F 68576981 169264993 /nfs/dbraw/zinc/26/49/93/169264993.db2.gz SGTSVIYDHWMNGL-UWTATZPHSA-N 0 0 129.081 -0.132 50 0 ABAARN [NH3+][C@H](CC[P@H](=O)CO)C(=O)[O-] 5113972 169265166 /nfs/dbraw/zinc/26/51/66/169265166.db2.gz FNJQGUKETYGBGL-SCSAIBSYSA-N 0 0 181.128 -0.702 50 0 ABAARN [NH3+][C@H](CCCCO)C(=O)[O-] 2035148 169265199 /nfs/dbraw/zinc/26/51/99/169265199.db2.gz OLUWXTFAPJJWPL-RXMQYKEDSA-N 0 0 147.174 -0.439 50 0 in-vivo ABAARN [NH3+][C@H](CCN1CCOCC1)C(=O)[O-] 19840750 169265598 /nfs/dbraw/zinc/26/55/98/169265598.db2.gz ONSDVFIYMCKDLR-SSDOTTSWSA-N 0 0 188.227 -0.879 50 0 biogenic ABAARN [NH3+][C@H](CO)CCC(=O)[O-] 33836585 169265815 /nfs/dbraw/zinc/26/58/15/169265815.db2.gz JPYGFLFUDLRNKX-BYPYZUCNSA-N 0 0 133.147 -0.829 50 0 in-vitro ABAARN [NH3+][C@H](C[C@H]1CCCO1)C(=O)[O-] 19426991 169267477 /nfs/dbraw/zinc/26/74/77/169267477.db2.gz IMSUDXBVOIOXLR-PHDIDXHHSA-N 0 0 159.185 -0.033 50 0 ABAARN [NH3+][C@H](Cc1ccc(=O)[nH]c1)C(=O)[O-] 14620145 169267503 /nfs/dbraw/zinc/26/75/03/169267503.db2.gz YBGXFPUFAGQFCZ-ZCFIWIBFSA-N 0 0 182.179 -0.671 50 0 ABAARN [NH3+][C@H](Cc1ccno1)C(=O)[O-] 39057926 169267541 /nfs/dbraw/zinc/26/75/41/169267541.db2.gz YZRGWMSKFDDWIE-RXMQYKEDSA-N 0 0 156.141 -0.371 50 0 ABAARN [NH3+][C@H](Cc1cc[nH]c1)C(=O)[O-] 45792917 169267544 /nfs/dbraw/zinc/26/75/44/169267544.db2.gz SDMNFUKYUGGKNV-ZCFIWIBFSA-N 0 0 154.169 -0.031 50 0 ABAARN [NH3+][C@H](Cc1cncnc1)C(=O)[O-] 61893025 169267576 /nfs/dbraw/zinc/26/75/76/169267576.db2.gz UFURPNJIXOBVRS-ZCFIWIBFSA-N 0 0 167.168 -0.569 50 0 ABAARN [NH3+][C@H](C[C@@H]1CCOC1)C(=O)[O-] 49688646 169267663 /nfs/dbraw/zinc/26/76/63/169267663.db2.gz OTUZUAJROYEUAS-NTSWFWBYSA-N 0 0 159.185 -0.175 50 0 in-vitro ABAARN [NH3+][C@H](Cc1cc[nH]c(=O)c1)C(=O)[O-] 34179831 169267950 /nfs/dbraw/zinc/26/79/50/169267950.db2.gz MNNKGGLOPMHVRG-ZCFIWIBFSA-N 0 0 182.179 -0.671 50 0 ABAARN [NH3+][C@H](C[C@H]1CCOC1)C(=O)[O-] 49688647 169268000 /nfs/dbraw/zinc/26/80/00/169268000.db2.gz OTUZUAJROYEUAS-PHDIDXHHSA-N 0 0 159.185 -0.175 50 0 in-vitro ABAARN [NH3+][C@H](Cc1ccc[nH]1)C(=O)[O-] 43898866 169268033 /nfs/dbraw/zinc/26/80/33/169268033.db2.gz REBWUCRWJNKVLL-ZCFIWIBFSA-N 0 0 154.169 -0.031 50 0 ABAARN [NH3+][C@H](COC(F)(F)F)C(=O)[O-] 71792886 169268056 /nfs/dbraw/zinc/26/80/56/169268056.db2.gz BGDJXHSDJCFWPX-UWTATZPHSA-N 0 0 173.090 -0.065 50 0 in-vitro ABAARN [NH3+][C@H](C[C@@H]1CCCO1)C(=O)[O-] 19426988 169268063 /nfs/dbraw/zinc/26/80/63/169268063.db2.gz IMSUDXBVOIOXLR-NTSWFWBYSA-N 0 0 159.185 -0.033 50 0 ABAARN [NH3+][C@H](Cc1cn[nH]c1)C(=O)[O-] 82406773 169268075 /nfs/dbraw/zinc/26/80/75/169268075.db2.gz CRANRHDFXPQPHR-RXMQYKEDSA-N 0 0 155.157 -0.636 50 0 in-vitro ABAARN [NH3+][C@H](CSCCO)C(=O)[O-] 6753336 169268133 /nfs/dbraw/zinc/26/81/33/169268133.db2.gz MWFRVMDVLYIXJF-SCSAIBSYSA-N 0 0 165.214 -0.876 50 0 ABAARN [NH3+][C@H](Cc1ncccn1)C(=O)[O-] 1580877 169268334 /nfs/dbraw/zinc/26/83/34/169268334.db2.gz XCNOBDDQOATTBY-RXMQYKEDSA-N 0 0 167.168 -0.569 50 0 in-vitro ABAARN [NH3+][C@H](Cc1cocn1)C(=O)[O-] 82844964 169268531 /nfs/dbraw/zinc/26/85/31/169268531.db2.gz ATIDWBWNZAIOFY-RXMQYKEDSA-N 0 0 156.141 -0.371 50 0 ABAARN [NH3+][C@H](Cc1cc[nH]n1)C(=O)[O-] 4876864 169268576 /nfs/dbraw/zinc/26/85/76/169268576.db2.gz VOWKMMDXKYIBPG-RXMQYKEDSA-N 0 0 155.157 -0.636 50 0 ABAARN [NH3+][C@H](Cc1ccncn1)C(=O)[O-] 2022505 169268628 /nfs/dbraw/zinc/26/86/28/169268628.db2.gz VPAWHCGYWCVBBF-ZCFIWIBFSA-N 0 0 167.168 -0.569 50 0 ABAARN [NH3+][C@H](Cc1cc[n+]([O-])cc1)C(=O)[O-] 44286473 169268925 /nfs/dbraw/zinc/26/89/25/169268925.db2.gz AQCBOZOEFVOFGR-SSDOTTSWSA-N 0 0 182.179 -0.726 50 0 ABAARN [NH3+][C@H](Cn1cccc1)C(=O)[O-] 79272443 169269166 /nfs/dbraw/zinc/26/91/66/169269166.db2.gz VDHXLTBUWWQUPL-ZCFIWIBFSA-N 0 0 154.169 -0.100 50 0 biogenic ABAARN [NH3+][C@H](Cn1ccnc1)C(=O)[O-] 38339146 169269440 /nfs/dbraw/zinc/26/94/40/169269440.db2.gz FWBXNMSLCRNZOV-RXMQYKEDSA-N 0 0 155.157 -0.705 50 0 ABAARN [NH3+][C@H](Cn1cccn1)C(=O)[O-] 6119176 169269621 /nfs/dbraw/zinc/26/96/21/169269621.db2.gz PIGOPELHGLPKLL-RXMQYKEDSA-N 0 0 155.157 -0.705 50 0 endogenous,in-man ABAARN [NH3+][C@H](Cn1cc(Cl)cn1)C(=O)[O-] 45436851 169269704 /nfs/dbraw/zinc/26/97/04/169269704.db2.gz ZIXXZYJVLRQSMP-RXMQYKEDSA-N 0 0 189.602 -0.052 50 0 in-vitro ABAARN [NH3+][C@H](NC(=O)c1ccccc1)C(=O)[O-] 91301616 169270080 /nfs/dbraw/zinc/27/00/80/169270080.db2.gz JRARHYJPRBTPIT-SSDOTTSWSA-N 0 0 194.190 -0.214 50 0 ABAARN [NH3+][C@H]1C=CC[C@@H]1C(=O)[O-] 34454921 169271094 /nfs/dbraw/zinc/27/10/94/169271094.db2.gz NLCBWTXCWRLPIR-WHFBIAKZSA-N 0 0 127.143 -0.026 50 0 ABAARN [NH3+][C@H]1C=C[C@H](C(=O)[O-])C1 2389433 169271439 /nfs/dbraw/zinc/27/14/39/169271439.db2.gz VTCHZFWYUPZZKL-WHFBIAKZSA-N 0 0 127.143 -0.026 50 0 in-vitro ABAARN [NH3+][C@H]1C=C[C@@H](C(=O)[O-])C1 2558241 169271586 /nfs/dbraw/zinc/27/15/86/169271586.db2.gz VTCHZFWYUPZZKL-UHNVWZDZSA-N 0 0 127.143 -0.026 50 0 in-vitro ABAARN [NH3+][C@H]1C=CC[C@H]1C(=O)[O-] 27440303 169271615 /nfs/dbraw/zinc/27/16/15/169271615.db2.gz NLCBWTXCWRLPIR-UHNVWZDZSA-N 0 0 127.143 -0.026 50 0 ABAARN [NH3+][C@H]1CCCN(CCC(=O)[O-])C1 41029948 169271860 /nfs/dbraw/zinc/27/18/60/169271860.db2.gz AZZCSPJFBBVHTN-ZETCQYMHSA-N 0 0 172.228 -0.116 50 0 ABAARN [NH3+][C@H]1CCCN(CC(=O)[O-])C1=O 26577092 169272078 /nfs/dbraw/zinc/27/20/78/169272078.db2.gz YKVVSZDSPDUEMH-YFKPBYRVSA-N 0 0 172.184 -0.979 50 0 ABAARN [NH3+][C@H]1CCO[C@H](CC(=O)[O-])C1 98087513 169274683 /nfs/dbraw/zinc/27/46/83/169274683.db2.gz NYLDYIWBAGCYDN-WDSKDSINSA-N 0 0 159.185 -0.033 50 0 ABAARN [NH3+][C@H]1CCO[C@@H](CC(=O)[O-])C1 98087514 169275027 /nfs/dbraw/zinc/27/50/27/169275027.db2.gz NYLDYIWBAGCYDN-NTSWFWBYSA-N 0 0 159.185 -0.033 50 0 ABAARN N[C@H]1CCOC1=O 34689286 169275249 /nfs/dbraw/zinc/27/52/49/169275249.db2.gz QJPWUUJVYOJNMH-VKHMYHEASA-N 0 0 101.105 -0.739 50 0 endogenous,in-man ABAARN [NH3+][C@H]1CC[C@H]1C(=O)[O-] 1606878 169275653 /nfs/dbraw/zinc/27/56/53/169275653.db2.gz NSQMWZLLTGEDQU-DMTCNVIQSA-N 0 0 115.132 -0.192 50 0 in-vitro ABAARN [NH3+][C@H]1CC[C@@H]1C(=O)[O-] 1606877 169276140 /nfs/dbraw/zinc/27/61/40/169276140.db2.gz NSQMWZLLTGEDQU-IMJSIDKUSA-N 0 0 115.132 -0.192 50 0 ABAARN [NH3+][C@H]1COCC[C@H]1C(=O)[O-] 44137487 169276587 /nfs/dbraw/zinc/27/65/87/169276587.db2.gz XUEHMQSNKIZXQK-UHNVWZDZSA-N 0 0 145.158 -0.565 50 0 in-vitro ABAARN [NH3+][C@H]1C[C@@H](C(=O)[O-])C1 100006734 169277549 /nfs/dbraw/zinc/27/75/49/169277549.db2.gz YRGRLZXBOJQQDP-JPYJGEKTSA-N 0 0 115.132 -0.192 50 0 ABAARN [NH3+][C@H]1C[C@H](C(=O)[O-])C1 100017139 169278454 /nfs/dbraw/zinc/27/84/54/169278454.db2.gz YRGRLZXBOJQQDP-ZXZARUISSA-N 0 0 115.132 -0.192 50 0 ABAARN [NH3+][C@H]1C[C@@H](C(=O)[O-])C[C@@H]1O 145682595 169278484 /nfs/dbraw/zinc/27/84/84/169278484.db2.gz BJOBDIOFXSLEHP-WISUUJSJSA-N 0 0 145.158 -0.831 50 0 ABAARN N[C@@H]1N=C2N=CN=C2C(=S)N1 26892542 169279303 /nfs/dbraw/zinc/27/93/03/169279303.db2.gz QIUWTFAWUWZASF-RXMQYKEDSA-N 0 0 167.197 -0.548 50 0 ABAARN [NH3+][C@]1(C(=O)[O-])CC[C@H](O)C1 72266076 169280717 /nfs/dbraw/zinc/28/07/17/169280717.db2.gz WINVNQRFPOZMEY-UJURSFKZSA-N 0 0 145.158 -0.687 50 0 ABAARN [NH3+][C@]1(C(=O)[O-])CCCOC1 39952841 169280852 /nfs/dbraw/zinc/28/08/52/169280852.db2.gz RBDJRWBQJANLBU-ZCFIWIBFSA-N 0 0 145.158 -0.421 50 0 in-vitro ABAARN [NH3+][C@]1(C(=O)[O-])CN2CCC1CC2 20442424 169281142 /nfs/dbraw/zinc/28/11/42/169281142.db2.gz LXFNKALFOUSWOB-MRVPVSSYSA-N 0 0 170.212 -0.506 50 0 in-vitro ABAARN [NH3+][C@]1(CC(=O)[O-])CCOC1 82762644 169281251 /nfs/dbraw/zinc/28/12/51/169281251.db2.gz OJYRALLYAPWPTP-LURJTMIESA-N 0 0 145.158 -0.421 50 0 in-vitro ABAARN N[C@]1(C(=O)[O-])CCC[NH2+]C1 34278545 169281378 /nfs/dbraw/zinc/28/13/78/169281378.db2.gz OTBMCEBXMHDZCS-ZCFIWIBFSA-N 0 0 144.174 -0.848 50 0 ABAARN [NH3+][C@]1(C(=O)[O-])CCOC1 29396443 169281416 /nfs/dbraw/zinc/28/14/16/169281416.db2.gz ATUWXXVBEAYCSQ-RXMQYKEDSA-N 0 0 131.131 -0.811 50 0 in-vitro ABAARN [NH3+][C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)[O-] 32098940 169281433 /nfs/dbraw/zinc/28/14/33/169281433.db2.gz YKLWNGBAMDGQQX-MOJAZDJTSA-N 0 0 155.153 -0.648 50 0 ABAARN [NH3+][C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)[O-] 32098941 169281659 /nfs/dbraw/zinc/28/16/59/169281659.db2.gz IBJRDBSWQMNJKY-MOJAZDJTSA-N 0 0 157.169 -0.424 50 0 ABAARN [NH3+][C@]1(C(=O)[O-])CCSC1 5382646 169281895 /nfs/dbraw/zinc/28/18/95/169281895.db2.gz SAKWWHXZZFRWCN-RXMQYKEDSA-N 0 0 147.199 -0.095 50 0 biogenic,in-vitro ABAARN Nc1c(O)nc[nH]c1=O 16981804 169282494 /nfs/dbraw/zinc/28/24/94/169282494.db2.gz YKHPWCZPESTMRF-UHFFFAOYSA-N 0 0 127.103 -0.942 50 0 in-vitro ABAARN Nc1c(O)cccc1S(N)(=O)=O 114283090 169282577 /nfs/dbraw/zinc/28/25/77/169282577.db2.gz ONLRYPLDOJHXME-UHFFFAOYSA-N 0 0 188.208 -0.378 50 0 in-vitro ABAARN Nc1c(O)cc[nH]c1=O 39051992 169282578 /nfs/dbraw/zinc/28/25/78/169282578.db2.gz KZLLDQBKULOWMT-UHFFFAOYSA-N 0 0 126.115 -0.337 50 0 ABAARN Nc1c(Cl)ncn2nnnc12 1599810 169282857 /nfs/dbraw/zinc/28/28/57/169282857.db2.gz VMJPONWLUZPASL-UHFFFAOYSA-N 0 0 170.563 -0.245 50 0 in-vitro ABAARN Nc1c(N)c(N)c(N)c(N)c1N 5286123 169282897 /nfs/dbraw/zinc/28/28/97/169282897.db2.gz OWSZUKMVEBFJMZ-UHFFFAOYSA-N 0 0 168.204 -0.820 50 0 ABAARN Nc1c(Cl)ncn2c(=O)[nH]nc12 1695281 169283187 /nfs/dbraw/zinc/28/31/87/169283187.db2.gz XYZPQHDOYCOWBK-UHFFFAOYSA-N 0 0 185.574 -0.347 50 0 ABAARN Nc1cc(=O)nc(N2CCCC2)[nH]1 8017823 169283630 /nfs/dbraw/zinc/28/36/30/169283630.db2.gz PFAFDRCRQHPCNT-UHFFFAOYSA-N 0 0 180.211 -0.048 50 0 ABAARN Nc1cc(=O)[nH]n1-c1ncccn1 41043531 169283676 /nfs/dbraw/zinc/28/36/76/169283676.db2.gz NYFXQXMLDNOQLZ-UHFFFAOYSA-N 0 0 177.167 -0.462 50 0 ABAARN Nc1cc(-n2cnnn2)ccc1O 14988084 169283723 /nfs/dbraw/zinc/28/37/23/169283723.db2.gz IEQGMVCIXMOYIA-UHFFFAOYSA-N 0 0 177.167 -0.050 50 0 ABAARN Nc1c2nc[nH]c2nc[n+]1[O-] 12428237 169283986 /nfs/dbraw/zinc/28/39/86/169283986.db2.gz TXTRWVWGYHUIAI-UHFFFAOYSA-N 0 0 151.129 -0.827 50 0 biogenic ABAARN Nc1cc(=O)[nH]cn1 8613061 169284359 /nfs/dbraw/zinc/28/43/59/169284359.db2.gz HFMLLTVIMFEQRE-UHFFFAOYSA-N 0 0 111.104 -0.648 50 0 in-vitro ABAARN Nc1cc(-n2cncn2)ncn1 87839262 169284364 /nfs/dbraw/zinc/28/43/64/169284364.db2.gz SNRRNNMZKXYZQS-UHFFFAOYSA-N 0 0 162.156 -0.361 50 0 ABAARN Nc1c[nH]nc1-n1cnnc1 19737397 169284370 /nfs/dbraw/zinc/28/43/70/169284370.db2.gz FIHCOWVDCJTGHA-UHFFFAOYSA-N 0 0 150.145 -0.427 50 0 ABAARN Nc1c[nH]ccc1=O 8672849 169284404 /nfs/dbraw/zinc/28/44/04/169284404.db2.gz OIIBRAGQGFLUFI-UHFFFAOYSA-N 0 0 110.116 -0.043 50 0 in-vitro ABAARN Nc1c[nH][nH]c1=O 13215114 169284495 /nfs/dbraw/zinc/28/44/95/169284495.db2.gz NATMWGYJBMRROQ-UHFFFAOYSA-N 0 0 99.093 -0.303 50 0 ABAARN Nc1cc(=O)[nH]c(=O)n1C1CC1 4218892 169284512 /nfs/dbraw/zinc/28/45/12/169284512.db2.gz XXNAZVMHAGMLRX-UHFFFAOYSA-N 0 0 167.168 -0.546 50 0 in-vitro ABAARN Nc1c[nH]cn1 12958660 169284540 /nfs/dbraw/zinc/28/45/40/169284540.db2.gz QRZMXADUXZADTF-UHFFFAOYSA-N 0 0 83.094 -0.008 50 0 endogenous,in-man ABAARN Nc1cc(=O)n2c(n1)SC[C@H](O)C2 4112260 169284703 /nfs/dbraw/zinc/28/47/03/169284703.db2.gz MCGLJURHMHWZBV-SCSAIBSYSA-N 0 0 199.235 -0.708 50 0 ABAARN Nc1cc(=O)nc2scnn12 72235976 169284786 /nfs/dbraw/zinc/28/47/86/169284786.db2.gz FJDINDYCLRPDQQ-UHFFFAOYSA-N 0 0 168.181 -0.267 50 0 ABAARN Nc1cc(=O)n2c(n1)SC[C@@H](O)C2 4112259 169284912 /nfs/dbraw/zinc/28/49/12/169284912.db2.gz MCGLJURHMHWZBV-BYPYZUCNSA-N 0 0 199.235 -0.708 50 0 ABAARN Nc1cc(CO)ncn1 95698491 169284933 /nfs/dbraw/zinc/28/49/33/169284933.db2.gz SVEGLLJWLCMNJE-UHFFFAOYSA-N 0 0 125.131 -0.449 50 0 in-vitro ABAARN Nc1cc(=O)n2nccc2[nH]1 39048558 169285185 /nfs/dbraw/zinc/28/51/85/169285185.db2.gz IZZLGZNKNYFYCW-UHFFFAOYSA-N 0 0 150.141 -0.395 50 0 ABAARN Nc1cc(=O)n2c(n1)SCC2 72406647 169285248 /nfs/dbraw/zinc/28/52/48/169285248.db2.gz GJNLMJJPWXQAFG-UHFFFAOYSA-N 0 0 169.209 -0.069 50 0 ABAARN Nc1cc(C(=O)N2CCOCC2)[nH]n1 70646775 169285293 /nfs/dbraw/zinc/28/52/93/169285293.db2.gz YGDBTXVQHVFQKY-UHFFFAOYSA-N 0 0 196.210 -0.536 50 0 ABAARN Nc1cc(=O)n2cc[nH]c2n1 100803374 169285464 /nfs/dbraw/zinc/28/54/64/169285464.db2.gz LHSHITCZDNWBJR-UHFFFAOYSA-N 0 0 150.141 -0.395 50 0 ABAARN Nc1cc(C=O)[nH]n1 77011366 169285505 /nfs/dbraw/zinc/28/55/05/169285505.db2.gz PCYBYWHIOTVZMR-UHFFFAOYSA-N 0 0 111.104 -0.196 50 0 ABAARN Nc1cc(CO)[nH]n1 72209660 169285559 /nfs/dbraw/zinc/28/55/59/169285559.db2.gz NZORXPUYHVZTQG-UHFFFAOYSA-N 0 0 113.120 -0.516 50 0 in-vitro ABAARN Nc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1O 2510574 169285573 /nfs/dbraw/zinc/28/55/73/169285573.db2.gz POGSZHUEECCEAP-SSDOTTSWSA-N 0 0 196.206 -0.071 50 0 in-vitro ABAARN Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O 2560352 169285651 /nfs/dbraw/zinc/28/56/51/169285651.db2.gz POGSZHUEECCEAP-ZETCQYMHSA-N 0 0 196.206 -0.071 50 0 biogenic,in-vitro ABAARN Nc1cc(Cl)nc(N)[n+]1[O-] 1722930 169286644 /nfs/dbraw/zinc/28/66/44/169286644.db2.gz CFHPTZFRFWGDPD-UHFFFAOYSA-N 0 0 160.564 -0.467 50 0 in-vitro ABAARN Nc1cc(S(N)(=O)=O)ccc1O 3896051 169286785 /nfs/dbraw/zinc/28/67/85/169286785.db2.gz AVQFHKYAVVQYQO-UHFFFAOYSA-N 0 0 188.208 -0.378 50 0 in-vitro ABAARN Nc1cc(N)ncn1 967323 169286795 /nfs/dbraw/zinc/28/67/95/169286795.db2.gz MISVBCMQSJUHMH-UHFFFAOYSA-N 0 0 110.120 -0.359 50 0 in-vitro ABAARN Nc1cc(N)nc(N)n1 1511101 169286829 /nfs/dbraw/zinc/28/68/29/169286829.db2.gz JTTIOYHBNXDJOD-UHFFFAOYSA-N 0 0 125.135 -0.777 50 0 in-vitro ABAARN Nc1cc(=O)nc2[nH]cnn12 17014665 169286857 /nfs/dbraw/zinc/28/68/57/169286857.db2.gz JIXZXRNBZVMIQJ-UHFFFAOYSA-N 0 0 151.129 -0.588 50 0 in-vitro ABAARN Nc1cc(F)nc(N)n1 1083705 169286900 /nfs/dbraw/zinc/28/69/00/169286900.db2.gz BOVQRQCKNKKBOR-UHFFFAOYSA-N 0 0 128.110 -0.220 50 0 ABAARN Nc1cc(N)n(N)c(=S)n1 1407224 169286980 /nfs/dbraw/zinc/28/69/80/169286980.db2.gz WTWHUODWOZTEOO-UHFFFAOYSA-N 0 0 157.202 -0.509 50 0 in-vitro ABAARN Nc1cc(N2CCCC2)nc(N)[n+]1[O-] 59200363 169286981 /nfs/dbraw/zinc/28/69/81/169286981.db2.gz FMVJDYVWXJHAFZ-UHFFFAOYSA-N 0 0 195.226 -0.520 50 0 ABAARN Nc1cc(=S)[nH]c(=O)[nH]1 2172674 169287183 /nfs/dbraw/zinc/28/71/83/169287183.db2.gz DICDUABQXBWBLE-UHFFFAOYSA-N 0 0 143.171 -0.359 50 0 ABAARN Nc1cc(N2CCOCC2)n[nH]1 395957 169287377 /nfs/dbraw/zinc/28/73/77/169287377.db2.gz RUXSLDDVUHUPHQ-UHFFFAOYSA-N 0 0 168.200 -0.172 50 0 in-vitro ABAARN Nc1cc(S(N)(=O)=O)ccn1 50649829 169287608 /nfs/dbraw/zinc/28/76/08/169287608.db2.gz RXHRFCAQALRHQM-UHFFFAOYSA-N 0 0 173.197 -0.689 50 0 ABAARN Nc1cc(N)[nH]n1 33961338 169287709 /nfs/dbraw/zinc/28/77/09/169287709.db2.gz KGBBJPZIDRELDP-UHFFFAOYSA-N 0 0 98.109 -0.426 50 0 ABAARN Nc1cc(N)c(C(=O)[O-])c[nH+]1 39066342 169287802 /nfs/dbraw/zinc/28/78/02/169287802.db2.gz FUEWJOFERVOKPI-UHFFFAOYSA-N 0 0 153.141 -0.056 50 0 ABAARN Nc1cc(N)n(C2CC2)c(=O)n1 85389302 169288083 /nfs/dbraw/zinc/28/80/83/169288083.db2.gz QMJMBKDHAOFGQG-UHFFFAOYSA-N 0 0 166.184 -0.257 50 0 ABAARN Nc1cc(N)on1 40907140 169288152 /nfs/dbraw/zinc/28/81/52/169288152.db2.gz IBIBVXBQQRMTRC-UHFFFAOYSA-N 0 0 99.093 -0.161 50 0 ABAARN Nc1cc2n(n1)CCO2 82835860 169288624 /nfs/dbraw/zinc/28/86/24/169288624.db2.gz CXAXTMNEDQEGKY-UHFFFAOYSA-N 0 0 125.131 -0.142 50 0 ABAARN Nc1cc2ncnn2c(N)n1 1418565 169288647 /nfs/dbraw/zinc/28/86/47/169288647.db2.gz RZTSXLCOFFCUQQ-UHFFFAOYSA-N 0 0 150.145 -0.711 50 0 ABAARN Nc1cc2c(=O)[nH]cnn2c1 66055284 169288703 /nfs/dbraw/zinc/28/87/03/169288703.db2.gz UMZNEVILVDRPRO-UHFFFAOYSA-N 0 0 150.141 -0.395 50 0 in-vitro ABAARN Nc1cc2c(nn1)CC[NH2+]C2 68576688 169288851 /nfs/dbraw/zinc/28/88/51/169288851.db2.gz JWYWQCXWKCHFIC-UHFFFAOYSA-N 0 0 150.185 -0.296 50 0 in-vitro ABAARN Nc1cc2c(cc1N)=NC(=O)N=2 100040406 169289102 /nfs/dbraw/zinc/28/91/02/169289102.db2.gz NECWXNDIPQKNCD-UHFFFAOYSA-N 0 0 162.152 -0.776 50 0 ABAARN Nc1cc2[nH]cnn2c(=S)n1 6057304 169289114 /nfs/dbraw/zinc/28/91/14/169289114.db2.gz XYIHXJOPZQPXTJ-UHFFFAOYSA-N 0 0 167.197 -0.005 50 0 ABAARN Nc1cc2[nH]cnn2c(=O)n1 6057301 169289399 /nfs/dbraw/zinc/28/93/99/169289399.db2.gz MXYKQSNWYAYSSF-UHFFFAOYSA-N 0 0 151.129 -0.588 50 0 ABAARN Nc1cc[nH]c(=O)n1 895210 169289712 /nfs/dbraw/zinc/28/97/12/169289712.db2.gz OPTASPLRGRRNAP-UHFFFAOYSA-N 0 0 111.104 -0.648 50 0 endogenous,in-man ABAARN Nc1ccc(=O)[nH]c1N 34624250 169289719 /nfs/dbraw/zinc/28/97/19/169289719.db2.gz WXTVUJOEPJQTBH-UHFFFAOYSA-N 0 0 125.131 -0.461 50 0 ABAARN Nc1ccc(=O)[nH]n1 967359 169290038 /nfs/dbraw/zinc/29/00/38/169290038.db2.gz MMZLICVOTDAZOX-UHFFFAOYSA-N 0 0 111.104 -0.648 50 0 in-vitro ABAARN Nc1cc[nH]c(=O)c1 14982073 169290098 /nfs/dbraw/zinc/29/00/98/169290098.db2.gz SBQVQYPJWLJRQT-UHFFFAOYSA-N 0 0 110.116 -0.043 50 0 in-vitro ABAARN Nc1cc[n+]([O-])cc1 1865647 169290338 /nfs/dbraw/zinc/29/03/38/169290338.db2.gz NDMWRWICFFKKDR-UHFFFAOYSA-N 0 0 110.116 -0.098 50 0 in-vitro ABAARN Nc1cc[nH]c(=O)c1N 15021943 169290352 /nfs/dbraw/zinc/29/03/52/169290352.db2.gz BHTKBUHNIZPKSG-UHFFFAOYSA-N 0 0 125.131 -0.461 50 0 in-vitro ABAARN Nc1ccc(=O)n(CCO)c1 19966591 169290357 /nfs/dbraw/zinc/29/03/57/169290357.db2.gz VRCXYAYFCSJYQZ-UHFFFAOYSA-N 0 0 154.169 -0.577 50 0 ABAARN Nc1ccc(-n2cnnn2)cc1N 8418172 169290455 /nfs/dbraw/zinc/29/04/55/169290455.db2.gz GVEGLPUNQUIOEO-UHFFFAOYSA-N 0 0 176.183 -0.173 50 0 in-vitro ABAARN Nc1ccc(=O)[nH]c1 11757519 169290479 /nfs/dbraw/zinc/29/04/79/169290479.db2.gz GDOIKKMNCIMDAO-UHFFFAOYSA-N 0 0 110.116 -0.043 50 0 in-vitro ABAARN Nc1ccc(C(=O)NCCO)cc1 2026393 169291823 /nfs/dbraw/zinc/29/18/23/169291823.db2.gz YECHMIOBPCMIGF-UHFFFAOYSA-N 0 0 180.207 -0.009 50 0 in-vitro ABAARN Nc1ccc(O)c(S(N)(=O)=O)c1 39054022 169292764 /nfs/dbraw/zinc/29/27/64/169292764.db2.gz OTVYEDSEHZPYBT-UHFFFAOYSA-N 0 0 188.208 -0.378 50 0 in-vitro ABAARN Nc1ccc(S(N)(=O)=O)cc1 2101 169293525 /nfs/dbraw/zinc/29/35/25/169293525.db2.gz FDDDEECHVMSUSB-UHFFFAOYSA-N 0 0 172.209 -0.084 50 0 fda ABAARN Nc1ccc([C@@H](O)[C@H](O)CO)cc1 106320 169293668 /nfs/dbraw/zinc/29/36/68/169293668.db2.gz KKWRDXHQCFVSDH-RKDXNWHRSA-N 0 0 183.207 -0.345 50 0 ABAARN Nc1ccc(S(N)(=O)=O)cn1 19881196 169293929 /nfs/dbraw/zinc/29/39/29/169293929.db2.gz VXPQZDZQAWMEHT-UHFFFAOYSA-N 0 0 173.197 -0.689 50 0 in-vitro ABAARN Nc1ccc(S(N)(=O)=O)nc1 39053901 169293959 /nfs/dbraw/zinc/29/39/59/169293959.db2.gz SFCUESWCLXDTCC-UHFFFAOYSA-N 0 0 173.197 -0.689 50 0 in-vitro ABAARN Nc1ccc(S(N)(=O)=O)cc1O 5420557 169294017 /nfs/dbraw/zinc/29/40/17/169294017.db2.gz YIGBNEDFDIDTJU-UHFFFAOYSA-N 0 0 188.208 -0.378 50 0 in-vitro ABAARN Nc1ccc([C@H](O)[C@H](O)CO)cc1 106318 169294064 /nfs/dbraw/zinc/29/40/64/169294064.db2.gz KKWRDXHQCFVSDH-BDAKNGLRSA-N 0 0 183.207 -0.345 50 0 ABAARN Nc1ccc([C@@H](O)[C@@H](O)CO)cc1 106327 169294070 /nfs/dbraw/zinc/29/40/70/169294070.db2.gz KKWRDXHQCFVSDH-DTWKUNHWSA-N 0 0 183.207 -0.345 50 0 ABAARN Nc1ccc(S(N)(=O)=O)cc1N 3885326 169294108 /nfs/dbraw/zinc/29/41/08/169294108.db2.gz QULXUUQWVHVHSM-UHFFFAOYSA-N 0 0 187.224 -0.502 50 0 in-vitro ABAARN Nc1ccc([C@H](O)[C@@H](O)CO)cc1 106325 169294157 /nfs/dbraw/zinc/29/41/57/169294157.db2.gz KKWRDXHQCFVSDH-IUCAKERBSA-N 0 0 183.207 -0.345 50 0 ABAARN Nc1ccc2c(n1)NC(=O)CO2 36226135 169295067 /nfs/dbraw/zinc/29/50/67/169295067.db2.gz RIOMUKYDWGTOAF-UHFFFAOYSA-N 0 0 165.152 -0.005 50 0 in-vitro ABAARN Nc1ccc[n+]([O-])c1 332642 169295493 /nfs/dbraw/zinc/29/54/93/169295493.db2.gz ZGIBIGDAAQIUKA-UHFFFAOYSA-N 0 0 110.116 -0.098 50 0 ABAARN Nc1ccc2nnnn2n1 1560835 169295553 /nfs/dbraw/zinc/29/55/53/169295553.db2.gz FCBRQZIPVWCKKL-UHFFFAOYSA-N 0 0 136.118 -0.899 50 0 ABAARN Nc1ccc2nncn2n1 18555647 169295577 /nfs/dbraw/zinc/29/55/77/169295577.db2.gz LWSNTUJMYIJVMO-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 ABAARN Nc1cccc(C(=O)NCCO)c1 37382938 169295734 /nfs/dbraw/zinc/29/57/34/169295734.db2.gz GGNCHYPESPHBPJ-UHFFFAOYSA-N 0 0 180.207 -0.009 50 0 in-vitro ABAARN Nc1cccc(-n2c(=O)[nH][nH]c2=O)c1 19427608 169295745 /nfs/dbraw/zinc/29/57/45/169295745.db2.gz BFJOZDNKANUEHN-UHFFFAOYSA-N 0 0 192.178 -0.152 50 0 in-vitro ABAARN Nc1ccc2ncc(=O)[nH]c2n1 88263225 169295777 /nfs/dbraw/zinc/29/57/77/169295777.db2.gz ZBAKGJJWHNVTTA-UHFFFAOYSA-N 0 0 162.152 -0.100 50 0 ABAARN Nc1ccc2nn[nH]c(=O)c2c1 75545226 169296071 /nfs/dbraw/zinc/29/60/71/169296071.db2.gz PMMNLVSCPSFYGV-UHFFFAOYSA-N 0 0 162.152 -0.100 50 0 ABAARN Nc1cccc(=O)[nH]1 14982071 169296102 /nfs/dbraw/zinc/29/61/02/169296102.db2.gz DMIHQARPYPNHJD-UHFFFAOYSA-N 0 0 110.116 -0.043 50 0 in-vitro ABAARN Nc1ccc[nH]c1=O 8698104 169296126 /nfs/dbraw/zinc/29/61/26/169296126.db2.gz VTSFNCCQCOEPKF-UHFFFAOYSA-N 0 0 110.116 -0.043 50 0 in-vitro ABAARN Nc1cccc(S(N)(=O)=O)c1N 85385890 169296302 /nfs/dbraw/zinc/29/63/02/169296302.db2.gz XYDLQHCWLVSLIN-UHFFFAOYSA-N 0 0 187.224 -0.502 50 0 in-vitro ABAARN Nc1cccc(S(N)(=O)=O)n1 39053896 169296471 /nfs/dbraw/zinc/29/64/71/169296471.db2.gz GFQVENVAWVSTNP-UHFFFAOYSA-N 0 0 173.197 -0.689 50 0 ABAARN Nc1cccc(S(N)(=O)=O)c1 3874012 169296624 /nfs/dbraw/zinc/29/66/24/169296624.db2.gz JPVKCHIPRSQDKL-UHFFFAOYSA-N 0 0 172.209 -0.084 50 0 in-vivo ABAARN Nc1cccc(NS(N)(=O)=O)c1 19471024 169297225 /nfs/dbraw/zinc/29/72/25/169297225.db2.gz FXCZOYHASUCPTG-UHFFFAOYSA-N 0 0 187.224 -0.116 50 0 in-vitro ABAARN Nc1cccc[n+]1[O-] 2169566 169297437 /nfs/dbraw/zinc/29/74/37/169297437.db2.gz NNDASDMUUQRZKG-UHFFFAOYSA-N 0 0 110.116 -0.098 50 0 in-vitro ABAARN Nc1cccc2[nH]c(=O)[nH]c(=O)c12 98210095 169297498 /nfs/dbraw/zinc/29/74/98/169297498.db2.gz NDFCFTOWEKYFMV-UHFFFAOYSA-N 0 0 177.163 -0.201 50 0 in-vitro ABAARN Nc1cccc2[nH]c(=O)c(=O)[nH]c12 10014004 169297539 /nfs/dbraw/zinc/29/75/39/169297539.db2.gz HRWASPYQGRASFT-UHFFFAOYSA-N 0 0 177.163 -0.201 50 0 ABAARN Nc1cccc2c1C(=O)N(N)C2=O 25495485 169297560 /nfs/dbraw/zinc/29/75/60/169297560.db2.gz OFWOUIMOCCPPGO-UHFFFAOYSA-N 0 0 177.163 -0.262 50 0 in-vitro ABAARN Nc1ccccc1S(N)(=O)=O 163348 169298851 /nfs/dbraw/zinc/29/88/51/169298851.db2.gz YAZSBRQTAHVVGE-UHFFFAOYSA-N 0 0 172.209 -0.084 50 0 in-vivo ABAARN Nc1ccccc1C(=O)NCCO 33506735 169299014 /nfs/dbraw/zinc/29/90/14/169299014.db2.gz TWRJRCKCJRVPKH-UHFFFAOYSA-N 0 0 180.207 -0.009 50 0 in-vitro ABAARN Nc1cccnc1S(N)(=O)=O 34411485 169299455 /nfs/dbraw/zinc/29/94/55/169299455.db2.gz PGTKYSKJIJPEMY-UHFFFAOYSA-N 0 0 173.197 -0.689 50 0 in-vitro ABAARN Nc1cc[nH]n1 95470183 169299516 /nfs/dbraw/zinc/29/95/16/169299516.db2.gz JVVRJMXHNUAPHW-UHFFFAOYSA-N 0 0 83.094 -0.008 50 0 in-vitro ABAARN Nc1ccn(CCN2CCOCC2)n1 21948444 169299529 /nfs/dbraw/zinc/29/95/29/169299529.db2.gz LUQBLWNZBARCGP-UHFFFAOYSA-N 0 0 196.254 -0.203 50 0 in-vitro ABAARN Nc1ccn[nH]c1=O 19801098 169299703 /nfs/dbraw/zinc/29/97/03/169299703.db2.gz VROMXVIODDASTK-UHFFFAOYSA-N 0 0 111.104 -0.648 50 0 in-vitro ABAARN Nc1ccn(Cn2ccc(N)n2)n1 12357855 169299816 /nfs/dbraw/zinc/29/98/16/169299816.db2.gz RAXKXQVCMYTLFG-UHFFFAOYSA-N 0 0 178.199 -0.250 50 0 ABAARN Nc1ccn(CCCO)n1 43444290 169299855 /nfs/dbraw/zinc/29/98/55/169299855.db2.gz ZQIOGDSNYJYBTN-UHFFFAOYSA-N 0 0 141.174 -0.152 50 0 in-vitro ABAARN Nc1ccn(CCN2CC[NH+]=C2[O-])n1 37418733 169299956 /nfs/dbraw/zinc/29/99/56/169299956.db2.gz ORNNIQKRBDTCQU-UHFFFAOYSA-N 0 0 195.226 -0.510 50 0 in-vitro ABAARN Nc1cccn2nnnc12 1683864 169300042 /nfs/dbraw/zinc/30/00/42/169300042.db2.gz NZHYYAOTWXQBJL-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 in-vitro ABAARN Nc1ccn(CCO)n1 37418582 169300129 /nfs/dbraw/zinc/30/01/29/169300129.db2.gz QGJIESRUALRBPX-UHFFFAOYSA-N 0 0 127.147 -0.542 50 0 in-vitro ABAARN Nc1ccn2nnnc2c1 18559977 169300178 /nfs/dbraw/zinc/30/01/78/169300178.db2.gz QHWJGMVBUNNSAU-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 in-vitro ABAARN Nc1ccnc2ncnn12 167784 169300459 /nfs/dbraw/zinc/30/04/59/169300459.db2.gz QOXCEADXSTZKHA-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 in-vitro ABAARN Nc1cc[nH+]cc1S(=O)(=O)[O-] 2599066 169300469 /nfs/dbraw/zinc/30/04/69/169300469.db2.gz VOMYEVOVADPHCK-UHFFFAOYSA-N 0 0 174.181 -0.090 50 0 ABAARN Nc1ccncc1S(N)(=O)=O 38339217 169300724 /nfs/dbraw/zinc/30/07/24/169300724.db2.gz UYHJMFCJYZHINT-UHFFFAOYSA-N 0 0 173.197 -0.689 50 0 ABAARN Nc1ccnnc1N 2023828 169300789 /nfs/dbraw/zinc/30/07/89/169300789.db2.gz BXFLYXZXQZSHOZ-UHFFFAOYSA-N 0 0 110.120 -0.359 50 0 ABAARN Nc1cn[nH]c(=O)c1 17426312 169300802 /nfs/dbraw/zinc/30/08/02/169300802.db2.gz MJSOXUAUMZKRAK-UHFFFAOYSA-N 0 0 111.104 -0.648 50 0 in-vitro ABAARN Nc1c[nH]nc1N 12397092 169300842 /nfs/dbraw/zinc/30/08/42/169300842.db2.gz LHGQFZQWSOXLEW-UHFFFAOYSA-N 0 0 98.109 -0.426 50 0 in-vitro ABAARN Nc1ccnn1CCO 1559503 169301034 /nfs/dbraw/zinc/30/10/34/169301034.db2.gz IHQRJCVJAUKIEP-UHFFFAOYSA-N 0 0 127.147 -0.542 50 0 in-vitro ABAARN Nc1cn[nH]c1 5784074 169301113 /nfs/dbraw/zinc/30/11/13/169301113.db2.gz AXINVSXSGNSVLV-UHFFFAOYSA-N 0 0 83.094 -0.008 50 0 in-vitro ABAARN Nc1c[nH]nn1 21303334 169301177 /nfs/dbraw/zinc/30/11/77/169301177.db2.gz JSIAIROWMJGMQZ-UHFFFAOYSA-N 0 0 84.082 -0.613 50 0 in-vitro ABAARN Nc1ccnn1CCCO 34425132 169301211 /nfs/dbraw/zinc/30/12/11/169301211.db2.gz AZIDKZMGXDXIQR-UHFFFAOYSA-N 0 0 141.174 -0.152 50 0 ABAARN Nc1cnc2nc(N)[nH]c(=O)c2c1 16977292 169301369 /nfs/dbraw/zinc/30/13/69/169301369.db2.gz LTDDWSHVWVLMOE-UHFFFAOYSA-N 0 0 177.167 -0.518 50 0 in-vitro ABAARN Nc1cnc(N)cn1 33369667 169301470 /nfs/dbraw/zinc/30/14/70/169301470.db2.gz AZSMRYOBGTVCKR-UHFFFAOYSA-N 0 0 110.120 -0.359 50 0 in-vitro ABAARN Nc1cnc(CO)cn1 75772102 169301564 /nfs/dbraw/zinc/30/15/64/169301564.db2.gz XUCIOTXCIYFFOS-UHFFFAOYSA-N 0 0 125.131 -0.449 50 0 in-vitro ABAARN Nc1cnc2c(c1)OCC(=O)N2 85221752 169301687 /nfs/dbraw/zinc/30/16/87/169301687.db2.gz OFQMVVADEHQZSJ-UHFFFAOYSA-N 0 0 165.152 -0.005 50 0 ABAARN Nc1cnc(N)nc1 1590037 169302178 /nfs/dbraw/zinc/30/21/78/169302178.db2.gz DNACGYGXUFTEHO-UHFFFAOYSA-N 0 0 110.120 -0.359 50 0 in-vitro ABAARN Nc1cnc(OC2COC2)nc1 85664527 169302210 /nfs/dbraw/zinc/30/22/10/169302210.db2.gz TYHUTSIRGCESJD-UHFFFAOYSA-N 0 0 167.168 -0.164 50 0 in-vitro ABAARN Nc1cnn(CC(=O)NC2CC2)c1 19810543 169302375 /nfs/dbraw/zinc/30/23/75/169302375.db2.gz PBCACWFJEWFBAF-UHFFFAOYSA-N 0 0 180.211 -0.256 50 0 in-vitro ABAARN Nc1cncc(N)n1 32183425 169302430 /nfs/dbraw/zinc/30/24/30/169302430.db2.gz GYRUCENCQMAGLO-UHFFFAOYSA-N 0 0 110.120 -0.359 50 0 in-vitro ABAARN Nc1cnn(CCN2CCOCC2)c1 19840678 169302444 /nfs/dbraw/zinc/30/24/44/169302444.db2.gz AMDUVBKOPJXBBN-UHFFFAOYSA-N 0 0 196.254 -0.203 50 0 in-vitro ABAARN Nc1cncc(S(N)(=O)=O)c1 39053903 169302453 /nfs/dbraw/zinc/30/24/53/169302453.db2.gz LICDCKVYZROEQG-UHFFFAOYSA-N 0 0 173.197 -0.689 50 0 in-vitro ABAARN Nc1cncc(=O)[nH]1 44120056 169302683 /nfs/dbraw/zinc/30/26/83/169302683.db2.gz JWYFWQDQLAEMAF-UHFFFAOYSA-N 0 0 111.104 -0.648 50 0 ABAARN Nc1cncc2nncn12 82162905 169302763 /nfs/dbraw/zinc/30/27/63/169302763.db2.gz ONDLFWRSGZXYFZ-UHFFFAOYSA-N 0 0 135.130 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ABAARN Nc1n[nH]c2[nH]c(=O)ccc12 84229526 169303645 /nfs/dbraw/zinc/30/36/45/169303645.db2.gz UNNDGAHCJRBLOQ-UHFFFAOYSA-N 0 0 150.141 -0.167 50 0 in-vitro ABAARN Nc1[nH][nH]c2nncc1-2 40448353 169303691 /nfs/dbraw/zinc/30/36/91/169303691.db2.gz ULMQVSLWMOJHHU-UHFFFAOYSA-N 0 0 123.119 -0.132 50 0 in-vitro ABAARN Nc1n[nH]c2ncncc12 13362450 169303795 /nfs/dbraw/zinc/30/37/95/169303795.db2.gz KFVFSHVEAMTYFQ-UHFFFAOYSA-N 0 0 135.130 -0.065 50 0 ABAARN Nc1n[nH]c2nccnc12 16982871 169303839 /nfs/dbraw/zinc/30/38/39/169303839.db2.gz FPPZCGSFUJKIER-UHFFFAOYSA-N 0 0 135.130 -0.065 50 0 ABAARN Nc1n[nH]c(=O)s1 17173601 169303886 /nfs/dbraw/zinc/30/38/86/169303886.db2.gz ZXDPFAWIADNOFE-UHFFFAOYSA-N 0 0 117.133 -0.586 50 0 in-vitro ABAARN Nc1cnncn1 78210784 169303901 /nfs/dbraw/zinc/30/39/01/169303901.db2.gz XULSZEJIHQWWEB-UHFFFAOYSA-N 0 0 96.093 -0.546 50 0 in-vitro ABAARN Nc1n[nH]c2cc[nH]c(=O)c12 45821344 169303920 /nfs/dbraw/zinc/30/39/20/169303920.db2.gz YZUSKPOAZYYJJJ-UHFFFAOYSA-N 0 0 150.141 -0.167 50 0 in-vitro ABAARN Nc1nc(N2CCOCC2)n[nH]1 13545053 169303939 /nfs/dbraw/zinc/30/39/39/169303939.db2.gz BPOWERXZKXCBFE-UHFFFAOYSA-N 0 0 169.188 -0.777 50 0 in-vitro ABAARN Nc1n[nH]cc1C(=O)N1CCOCC1 9238184 169303998 /nfs/dbraw/zinc/30/39/98/169303998.db2.gz NCJAOSBPICUSQX-UHFFFAOYSA-N 0 0 196.210 -0.536 50 0 in-vitro ABAARN Nc1csc2nc(=O)cnn12 4384428 169304049 /nfs/dbraw/zinc/30/40/49/169304049.db2.gz JVKZVUONASAPAY-UHFFFAOYSA-N 0 0 168.181 -0.267 50 0 ABAARN Nc1csc(S(N)(=O)=O)c1 39053977 169304071 /nfs/dbraw/zinc/30/40/71/169304071.db2.gz JDYQZLNQRKFDKE-UHFFFAOYSA-N 0 0 178.238 -0.022 50 0 in-vitro ABAARN Nc1nc2c(c(=O)[nH]1)NC=CN2 18085052 169304242 /nfs/dbraw/zinc/30/42/42/169304242.db2.gz UIHSXOMREQLGFW-UHFFFAOYSA-N 0 0 165.156 -0.339 50 0 ABAARN Nc1nc(-c2nonc2N)no1 1066115 169304477 /nfs/dbraw/zinc/30/44/77/169304477.db2.gz OXXKTGRIPAUKMA-UHFFFAOYSA-N 0 0 168.116 -0.716 50 0 ABAARN Nc1n[nH]c(CC(=O)N2CCCC2)n1 40162919 169304496 /nfs/dbraw/zinc/30/44/96/169304496.db2.gz PROBRELCROBMEG-UHFFFAOYSA-N 0 0 195.226 -0.448 50 0 in-vitro ABAARN Nc1nc(=O)[nH]c(N)c1N=O 4544057 169304515 /nfs/dbraw/zinc/30/45/15/169304515.db2.gz PIWUDVSEKJAPLD-UHFFFAOYSA-N 0 0 155.117 -0.668 50 0 ABAARN Nc1n[nH]c(C(=O)N2CCCC2)n1 42383749 169304589 /nfs/dbraw/zinc/30/45/89/169304589.db2.gz CEWVCDVQVZYNDV-UHFFFAOYSA-N 0 0 181.199 -0.377 50 0 in-vitro ABAARN Nc1n[nH]c(C(=O)NC2CC2)n1 55163873 169304654 /nfs/dbraw/zinc/30/46/54/169304654.db2.gz JQLPBNDUSPMBCQ-UHFFFAOYSA-N 0 0 167.172 -0.721 50 0 in-vitro ABAARN Nc1n[nH]c(CCCO)n1 18166852 169304696 /nfs/dbraw/zinc/30/46/96/169304696.db2.gz JCYHSFGSMIVOPG-UHFFFAOYSA-N 0 0 142.162 -0.688 50 0 in-vitro ABAARN Nc1nc(C(F)(F)F)cc(=O)n1N 1399966 169304712 /nfs/dbraw/zinc/30/47/12/169304712.db2.gz RXJGGWLLRAKHDL-UHFFFAOYSA-N 0 0 194.116 -0.442 50 0 in-vitro ABAARN Nc1nc(CCO)nc2nc[nH]c12 3998985 169304741 /nfs/dbraw/zinc/30/47/41/169304741.db2.gz YURARJBSMYKJSW-UHFFFAOYSA-N 0 0 179.183 -0.530 50 0 biogenic ABAARN Nc1n[nH]c(C(=O)NCC2CC2)n1 55163910 169304854 /nfs/dbraw/zinc/30/48/54/169304854.db2.gz VFIWZQJZKSXUKN-UHFFFAOYSA-N 0 0 181.199 -0.473 50 0 ABAARN Nc1nc2[nH]c(=S)[nH]c2c(=O)[nH]1 6661769 169304942 /nfs/dbraw/zinc/30/49/42/169304942.db2.gz JHEKNTQSGTVPAO-UHFFFAOYSA-N 0 0 183.196 -0.109 50 0 in-vitro ABAARN Nc1nc(=O)[nH]cc1F 896546 169305036 /nfs/dbraw/zinc/30/50/36/169305036.db2.gz XRECTZIEBJDKEO-UHFFFAOYSA-N 0 0 129.094 -0.509 50 0 biogenic,fda ABAARN Nc1[nH]c(=O)nc2nc[nH]c12 84403374 169305054 /nfs/dbraw/zinc/30/50/54/169305054.db2.gz DRAVOWXCEBXPTN-UHFFFAOYSA-N 0 0 151.129 -0.772 50 0 endogenous,in-man ABAARN Nc1nc(N2CCCC2)n[nH]1 73668527 169305246 /nfs/dbraw/zinc/30/52/46/169305246.db2.gz KAMUXTGRBIHCDT-UHFFFAOYSA-N 0 0 153.189 -0.013 50 0 ABAARN Nc1nc(N)c2c[nH]nc2n1 1581323 169305252 /nfs/dbraw/zinc/30/52/52/169305252.db2.gz NXSAXOJMBFFHSG-UHFFFAOYSA-N 0 0 150.145 -0.483 50 0 in-vitro ABAARN Nc1nc(N)c2ncnc-2c(N)n1 1390274 169305310 /nfs/dbraw/zinc/30/53/10/169305310.db2.gz BWAJGJXREQUCPU-UHFFFAOYSA-N 0 0 177.171 -0.882 50 0 ABAARN Nc1nc(Cl)c(C=O)c(=O)[nH]1 3164045 169305378 /nfs/dbraw/zinc/30/53/78/169305378.db2.gz NSBJIZITGCMBOI-UHFFFAOYSA-N 0 0 173.559 -0.182 50 0 ABAARN Nc1nc(N)c2[nH]c(CO)nc2n1 13285063 169305454 /nfs/dbraw/zinc/30/54/54/169305454.db2.gz PKXOXDORKHMJLY-UHFFFAOYSA-N 0 0 180.171 -0.990 50 0 ABAARN Nc1nc(N)c2[nH]c(=S)[nH]c2n1 5491088 169305470 /nfs/dbraw/zinc/30/54/70/169305470.db2.gz VKXYEVRDQVTHAB-UHFFFAOYSA-N 0 0 182.212 -0.194 50 0 ABAARN Nc1nc(N)c2nc(CO)cnc2n1 39586 169305496 /nfs/dbraw/zinc/30/54/96/169305496.db2.gz CYNARAWTVHQHDI-UHFFFAOYSA-N 0 0 192.182 -0.924 50 0 biogenic,in-vitro ABAARN Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1 12660678 169305515 /nfs/dbraw/zinc/30/55/15/169305515.db2.gz VURKRJGMSKJIQX-UHFFFAOYSA-N 0 0 179.139 -0.999 50 0 biogenic,in-vitro ABAARN Nc1nc(N)c(N=O)c(=O)[nH]1 18038301 169305531 /nfs/dbraw/zinc/30/55/31/169305531.db2.gz HVMRLFSFHWCUCG-UHFFFAOYSA-N 0 0 155.117 -0.256 50 0 in-vivo ABAARN Nc1nc(N)n2ncnc2c1N=O 4475775 169305582 /nfs/dbraw/zinc/30/55/82/169305582.db2.gz KIXXVKZUBDDUDQ-UHFFFAOYSA-N 0 0 179.143 -0.313 50 0 ABAARN Nc1nc(N)c(N)c(Cl)n1 40448432 169305609 /nfs/dbraw/zinc/30/56/09/169305609.db2.gz BMCHNFZLERXZBI-UHFFFAOYSA-N 0 0 159.580 -0.123 50 0 ABAARN Nc1nc(N)c2[nH]c(=O)cnc2n1 1008984 169305613 /nfs/dbraw/zinc/30/56/13/169305613.db2.gz ZRCOJWIMQCCRJH-UHFFFAOYSA-N 0 0 178.155 -0.710 50 0 ABAARN Nc1nc(N)c2nccnc2n1 370801 169305615 /nfs/dbraw/zinc/30/56/15/169305615.db2.gz CITCTUNIFJOTHI-UHFFFAOYSA-N 0 0 162.156 -0.416 50 0 biogenic,in-vitro ABAARN Nc1nc(N2CCOCC2)ns1 12336607 169305642 /nfs/dbraw/zinc/30/56/42/169305642.db2.gz NOSLHBNBTKXKFX-UHFFFAOYSA-N 0 0 186.240 -0.043 50 0 in-vitro ABAARN Nc1nc(N)nc(Cl)n1 896288 169305668 /nfs/dbraw/zinc/30/56/68/169305668.db2.gz FVFVNNKYKYZTJU-UHFFFAOYSA-N 0 0 145.553 -0.311 50 0 in-vitro ABAARN Nc1nc(N)c2[nH]cnc2n1 7486121 169305685 /nfs/dbraw/zinc/30/56/85/169305685.db2.gz MSSXOMSJDRHRMC-UHFFFAOYSA-N 0 0 150.145 -0.483 50 0 in-vitro ABAARN Nc1nc(N)[nH]c(=S)n1 1586434 169305729 /nfs/dbraw/zinc/30/57/29/169305729.db2.gz HRIJSYATNFJXHM-UHFFFAOYSA-N 0 0 143.175 -0.301 50 0 in-vitro ABAARN Nc1nc(=O)c(Cl)c(N)[nH]1 17158224 169305784 /nfs/dbraw/zinc/30/57/84/169305784.db2.gz SUZZQYKVSMFOML-UHFFFAOYSA-N 0 0 160.564 -0.412 50 0 ABAARN Nc1[nH]c(=O)[nH]c(=O)c1N=O 18069203 169305823 /nfs/dbraw/zinc/30/58/23/169305823.db2.gz DKPCSXFEWFSECE-UHFFFAOYSA-N 0 0 156.101 -0.544 50 0 in-vitro ABAARN Nc1nc(F)cc(=O)[nH]1 5037825 169305831 /nfs/dbraw/zinc/30/58/31/169305831.db2.gz YKFUJFCMZDFKSN-UHFFFAOYSA-N 0 0 129.094 -0.509 50 0 ABAARN Nc1nc(N)c2nonc2n1 17060232 169305891 /nfs/dbraw/zinc/30/58/91/169305891.db2.gz NZCSTUJNXMNBJJ-UHFFFAOYSA-N 0 0 152.117 -0.823 50 0 ABAARN Nc1nc(F)cc(NCCO)n1 2472828 169305895 /nfs/dbraw/zinc/30/58/95/169305895.db2.gz JKFRRQYLWXFBHR-UHFFFAOYSA-N 0 0 172.163 -0.398 50 0 ABAARN Nc1nc(N)c(N=O)c(N)n1 3861400 169305946 /nfs/dbraw/zinc/30/59/46/169305946.db2.gz XLQQJSWJHHKLOK-UHFFFAOYSA-N 0 0 154.133 -0.379 50 0 in-vitro ABAARN Nc1nc(CO)co1 98181568 169305955 /nfs/dbraw/zinc/30/59/55/169305955.db2.gz QDLVVOMDEJKTNP-UHFFFAOYSA-N 0 0 114.104 -0.251 50 0 ABAARN Nc1n[nH]c(NN=O)n1 95115862 169306069 /nfs/dbraw/zinc/30/60/69/169306069.db2.gz JNNSXDZXRKUMAX-UHFFFAOYSA-N 0 0 128.095 -0.520 50 0 ABAARN Nc1nc(N)nc(C(F)F)n1 4566807 169306247 /nfs/dbraw/zinc/30/62/47/169306247.db2.gz UICKOYROZKYGSJ-UHFFFAOYSA-N 0 0 161.115 -0.026 50 0 ABAARN Nc1nc2[nH]ccc2c(=O)[nH]1 100004527 169306646 /nfs/dbraw/zinc/30/66/46/169306646.db2.gz OLAFFPNXVJANFR-UHFFFAOYSA-N 0 0 150.141 -0.167 50 0 in-vitro ABAARN Nc1[nH]c(=S)[nH]c(=O)c1N 12958929 169306733 /nfs/dbraw/zinc/30/67/33/169306733.db2.gz QYSWOQHLIDKEOL-UHFFFAOYSA-N 0 0 158.186 -0.365 50 0 in-vitro ABAARN Nc1nc2n[nH]cc2c(=O)[nH]1 8579359 169306855 /nfs/dbraw/zinc/30/68/55/169306855.db2.gz BZUZJVLPAKJIBP-UHFFFAOYSA-N 0 0 151.129 -0.772 50 0 ABAARN Nc1nc(O)cc(=O)[nH]1 17780109 169306922 /nfs/dbraw/zinc/30/69/22/169306922.db2.gz AUFJTVGCSJNQIF-UHFFFAOYSA-N 0 0 127.103 -0.942 50 0 in-vitro ABAARN Nc1n[nH]c(SCCCO)n1 37021867 169307008 /nfs/dbraw/zinc/30/70/08/169307008.db2.gz MKMHSNVTEDEYCF-UHFFFAOYSA-N 0 0 174.229 -0.139 50 0 ABAARN Nc1nc2c(c(=O)[nH]1)CCC2 8733270 169307078 /nfs/dbraw/zinc/30/70/78/169307078.db2.gz WJXRMEZIFWONFJ-UHFFFAOYSA-N 0 0 151.169 -0.159 50 0 biogenic,in-vitro ABAARN Nc1nc2[nH]cnc2c(=O)[nH]1 895129 169307134 /nfs/dbraw/zinc/30/71/34/169307134.db2.gz UYTPUPDQBNUYGX-UHFFFAOYSA-N 0 0 151.129 -0.772 50 0 endogenous,in-man ABAARN Nc1nc2cc[nH]c2c(=O)[nH]1 100004977 169307182 /nfs/dbraw/zinc/30/71/82/169307182.db2.gz FFYPRJYSJODFFD-UHFFFAOYSA-N 0 0 150.141 -0.167 50 0 in-vivo ABAARN Nc1n[nH]c(SCCO)n1 33413796 169307213 /nfs/dbraw/zinc/30/72/13/169307213.db2.gz USHHSFSVOOBVFI-UHFFFAOYSA-N 0 0 160.202 -0.529 50 0 in-vitro ABAARN Nc1nn2c(=O)c3c(nc2[nH]1)CCC3 100213768 169307284 /nfs/dbraw/zinc/30/72/84/169307284.db2.gz ZHIBCAPQGXYUNC-UHFFFAOYSA-N 0 0 191.194 -0.512 50 0 ABAARN Nc1nc(=O)n2cc[nH]c2n1 39095354 169307321 /nfs/dbraw/zinc/30/73/21/169307321.db2.gz KSTJOICDZAFYTD-UHFFFAOYSA-N 0 0 151.129 -0.588 50 0 in-vitro ABAARN Nc1ncc(C=O)c(N)n1 1748627 169307482 /nfs/dbraw/zinc/30/74/82/169307482.db2.gz GPWNWKWQOLEVEQ-UHFFFAOYSA-N 0 0 138.130 -0.547 50 0 in-vitro ABAARN Nc1nc2nccc(N)n2n1 43827938 169307538 /nfs/dbraw/zinc/30/75/38/169307538.db2.gz OHGSMAZJGDEVOT-UHFFFAOYSA-N 0 0 150.145 -0.711 50 0 in-vitro ABAARN Nc1nc2ncccn2n1 4487619 169307593 /nfs/dbraw/zinc/30/75/93/169307593.db2.gz IDWOVLRXXSZXNI-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 in-vitro ABAARN Nc1nc2nc[nH]c2[nH]c1=O 5491107 169307614 /nfs/dbraw/zinc/30/76/14/169307614.db2.gz HZQKYKTXFGBPMH-UHFFFAOYSA-N 0 0 151.129 -0.359 50 0 ABAARN Nc1nn2c(=O)c3c(nc2[nH]1)CCC3 16138209 169307766 /nfs/dbraw/zinc/30/77/66/169307766.db2.gz RNXQIAALMQFJJW-UHFFFAOYSA-N 0 0 191.194 -0.099 50 0 ABAARN Nc1ncc(C=O)cn1 249481 169307780 /nfs/dbraw/zinc/30/77/80/169307780.db2.gz DPOYRRAYGKTRAU-UHFFFAOYSA-N 0 0 123.115 -0.129 50 0 in-vitro ABAARN Nc1ncc(CO)cn1 26894820 169307782 /nfs/dbraw/zinc/30/77/82/169307782.db2.gz NUGGQZDIPXLGQW-UHFFFAOYSA-N 0 0 125.131 -0.449 50 0 in-vitro ABAARN Nc1nc2ncc(C=O)nc2c(=O)[nH]1 13525580 169308021 /nfs/dbraw/zinc/30/80/21/169308021.db2.gz LLJAQDVNMGLRBD-UHFFFAOYSA-N 0 0 191.150 -0.892 50 0 in-vitro,metabolite ABAARN Nc1nc(N)c(C(=O)[O-])c[nH+]1 31613702 169308073 /nfs/dbraw/zinc/30/80/73/169308073.db2.gz GGZRCTWHSWYCFR-UHFFFAOYSA-N 0 0 154.129 -0.661 50 0 ABAARN Nc1nc2[nH]c(=O)[nH]c(=O)c2s1 1515385 169308094 /nfs/dbraw/zinc/30/80/94/169308094.db2.gz BCEGWKBJRRLBBC-UHFFFAOYSA-N 0 0 184.180 -0.333 50 0 ABAARN Nc1nc2cnccn2n1 70461087 169308126 /nfs/dbraw/zinc/30/81/26/169308126.db2.gz UUYSQAYUTMLLBO-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 in-vitro ABAARN Nc1ncc(CCCO)cn1 66322543 169308140 /nfs/dbraw/zinc/30/81/40/169308140.db2.gz WMEFWFJFVFFUTA-UHFFFAOYSA-N 0 0 153.185 -0.016 50 0 in-vitro ABAARN Nc1nc2nccnc2c(=O)[nH]1 17819771 169308158 /nfs/dbraw/zinc/30/81/58/169308158.db2.gz HNXQXTQTPAJEJL-UHFFFAOYSA-N 0 0 163.140 -0.705 50 0 endogenous,in-man ABAARN Nc1nc2cnccc2c(=O)[nH]1 95725460 169308178 /nfs/dbraw/zinc/30/81/78/169308178.db2.gz AUABAUOBYXWSKR-UHFFFAOYSA-N 0 0 162.152 -0.100 50 0 in-vitro ABAARN Nc1nc2cncnc2[nH]1 2382956 169308226 /nfs/dbraw/zinc/30/82/26/169308226.db2.gz IKZRFGGARFKJOA-UHFFFAOYSA-N 0 0 135.130 -0.065 50 0 in-vitro ABAARN Nc1nc2nonc2nc1N 1082675 169308295 /nfs/dbraw/zinc/30/82/95/169308295.db2.gz AGBVWKLUWAKKKR-UHFFFAOYSA-N 0 0 152.117 -0.823 50 0 ABAARN Nc1[nH]cc(C(=O)[O-])[nH+]1 32194953 169308297 /nfs/dbraw/zinc/30/82/97/169308297.db2.gz YTYZMZQDGZMTJM-UHFFFAOYSA-N 0 0 127.103 -0.310 50 0 in-vitro ABAARN Nc1ncc(CO)c(N)n1 13281672 169308407 /nfs/dbraw/zinc/30/84/07/169308407.db2.gz MMDZZHAZMNJFMW-UHFFFAOYSA-N 0 0 140.146 -0.867 50 0 ABAARN Nc1ncc2c[nH]nc2n1 13362452 169308468 /nfs/dbraw/zinc/30/84/68/169308468.db2.gz SMXRCJBCWRHDJE-UHFFFAOYSA-N 0 0 135.130 -0.065 50 0 in-vitro ABAARN Nc1ncc2c(n1)OCC2 18531674 169308515 /nfs/dbraw/zinc/30/85/15/169308515.db2.gz GKTQSMMWWKODFZ-UHFFFAOYSA-N 0 0 137.142 -0.006 50 0 in-vitro ABAARN Nc1nccc(N2CC[C@@H](O)C2)n1 72192651 169308556 /nfs/dbraw/zinc/30/85/56/169308556.db2.gz YCLPKWQFFNHWTQ-ZCFIWIBFSA-N 0 0 180.211 -0.370 50 0 ABAARN Nc1ncc2c(=O)[nH]cc-2[nH]1 26510187 169308593 /nfs/dbraw/zinc/30/85/93/169308593.db2.gz NJPFDYKJODVDDO-UHFFFAOYSA-N 0 0 150.141 -0.698 50 0 ABAARN Nc1nccc2[nH]c(=O)[nH]c12 20189752 169308664 /nfs/dbraw/zinc/30/86/64/169308664.db2.gz SMGBKBHMERQCIC-UHFFFAOYSA-N 0 0 150.141 -0.167 50 0 ABAARN Nc1ncc(F)c2nncn12 253579361 169308677 /nfs/dbraw/zinc/30/86/77/169308677.db2.gz ZNRZCMVJHACZDM-UHFFFAOYSA-N 0 0 153.120 -0.154 50 0 ABAARN Nc1ncc[nH]c1=O 17061495 169308725 /nfs/dbraw/zinc/30/87/25/169308725.db2.gz KQLHRXQKORXSTC-UHFFFAOYSA-N 0 0 111.104 -0.648 50 0 in-vitro ABAARN Nc1nccc(CO)n1 3640326 169308761 /nfs/dbraw/zinc/30/87/61/169308761.db2.gz TWYCDZQLLFNFGK-UHFFFAOYSA-N 0 0 125.131 -0.449 50 0 ABAARN Nc1ncc(O)c(N)n1 13829353 169308858 /nfs/dbraw/zinc/30/88/58/169308858.db2.gz YQGHJCYLMLPCCB-UHFFFAOYSA-N 0 0 126.119 -0.653 50 0 ABAARN Nc1[nH+]ccc(C(=O)[O-])c1N 19770046 169308888 /nfs/dbraw/zinc/30/88/88/169308888.db2.gz QTYLIRSPCVNTOI-UHFFFAOYSA-N 0 0 153.141 -0.056 50 0 in-vitro ABAARN Nc1[nH+]cc2n1CCNC2 25950074 169308897 /nfs/dbraw/zinc/30/88/97/169308897.db2.gz HTOBFQIBDGQHOY-UHFFFAOYSA-N 0 0 138.174 -0.432 50 0 ABAARN Nc1ncc2c(n1)CC[NH2+]C2 35176879 169308919 /nfs/dbraw/zinc/30/89/19/169308919.db2.gz GODUBAMOGMWQAB-UHFFFAOYSA-N 0 0 150.185 -0.296 50 0 in-vitro ABAARN Nc1ncc(F)c(N)n1 1574355 169308930 /nfs/dbraw/zinc/30/89/30/169308930.db2.gz RMTFEZUZAHJEFW-UHFFFAOYSA-N 0 0 128.110 -0.220 50 0 ABAARN Nc1ncc2c(N)[nH]c(=O)nc2n1 261507104 169309029 /nfs/dbraw/zinc/30/90/29/169309029.db2.gz FGLIMWFXVZSRCY-UHFFFAOYSA-N 0 0 178.155 -0.710 50 0 ABAARN Nc1ncc2c(n1)CCNC2=O 84307202 169309032 /nfs/dbraw/zinc/30/90/32/169309032.db2.gz CZOQBGHFZWUWPV-UHFFFAOYSA-N 0 0 164.168 -0.655 50 0 in-vitro ABAARN Nc1ncc(O)cn1 21298001 169309059 /nfs/dbraw/zinc/30/90/59/169309059.db2.gz NVYMOVCPYONOSF-UHFFFAOYSA-N 0 0 111.104 -0.236 50 0 in-vitro ABAARN Nc1ncc2c(n1)NC=CS2(=O)=O 253495964 169309068 /nfs/dbraw/zinc/30/90/68/169309068.db2.gz XMXLXZHYJZPNJW-UHFFFAOYSA-N 0 0 198.207 -0.271 50 0 ABAARN Nc1nccc2nncn12 238700431 169309086 /nfs/dbraw/zinc/30/90/86/169309086.db2.gz HVOVXNWEZWMGLZ-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 ABAARN Nc1ncc2c(n1)C[NH2+]CC2 84227088 169309210 /nfs/dbraw/zinc/30/92/10/169309210.db2.gz WZEZFALCSIWKOF-UHFFFAOYSA-N 0 0 150.185 -0.296 50 0 ABAARN Nc1ncc2[nH]cnc2n1 18544062 169309229 /nfs/dbraw/zinc/30/92/29/169309229.db2.gz MWBWWFOAEOYUST-UHFFFAOYSA-N 0 0 135.130 -0.065 50 0 in-vitro ABAARN Nc1ncc2sc(=O)nc-2[nH]1 97758958 169309271 /nfs/dbraw/zinc/30/92/71/169309271.db2.gz CGLJYFPRPQWKTN-UHFFFAOYSA-N 0 0 168.181 -0.038 50 0 ABAARN Nc1nccc(N2CC[C@H](O)C2)n1 72192650 169309354 /nfs/dbraw/zinc/30/93/54/169309354.db2.gz YCLPKWQFFNHWTQ-LURJTMIESA-N 0 0 180.211 -0.370 50 0 ABAARN Nc1ncc2n[nH]nc2n1 18562019 169309371 /nfs/dbraw/zinc/30/93/71/169309371.db2.gz VJCQEPWQSBKWTE-UHFFFAOYSA-N 0 0 136.118 -0.670 50 0 ABAARN Nc1ncc2c(n1)C[NH2+]C2 18531314 169309407 /nfs/dbraw/zinc/30/94/07/169309407.db2.gz BNKWCEZPRJODQK-UHFFFAOYSA-N 0 0 136.158 -0.338 50 0 in-vitro ABAARN Nc1nccc(=O)[nH]1 14419854 169309429 /nfs/dbraw/zinc/30/94/29/169309429.db2.gz XQCZBXHVTFVIFE-UHFFFAOYSA-N 0 0 111.104 -0.648 50 0 biogenic,in-vitro ABAARN Nc1ncnc2c1ncn2CO 731163 169309479 /nfs/dbraw/zinc/30/94/79/169309479.db2.gz RRSMDINEEZCXNV-UHFFFAOYSA-N 0 0 165.156 -0.642 50 0 ABAARN Nc1ncnc2c1ncn2CCCO 5391161 169309589 /nfs/dbraw/zinc/30/95/89/169309589.db2.gz BLZBVHFRNUTFCH-UHFFFAOYSA-N 0 0 193.210 -0.209 50 0 in-vivo ABAARN Nc1nccn2cnnc12 17107276 169309599 /nfs/dbraw/zinc/30/95/99/169309599.db2.gz RDUBUZQXHRTBOB-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 in-vitro ABAARN Nc1ncnc2c1cnn2CCO 1576954 169309611 /nfs/dbraw/zinc/30/96/11/169309611.db2.gz YCGHVLOMTHSSAN-UHFFFAOYSA-N 0 0 179.183 -0.599 50 0 ABAARN Nc1ncnn1-c1ncccn1 54404549 169309649 /nfs/dbraw/zinc/30/96/49/169309649.db2.gz AYNOTZBOYPKSQF-UHFFFAOYSA-N 0 0 162.156 -0.361 50 0 ABAARN Nc1nccnc1CO 26461383 169309697 /nfs/dbraw/zinc/30/96/97/169309697.db2.gz SWPAJZUYMOWGDH-UHFFFAOYSA-N 0 0 125.131 -0.449 50 0 ABAARN Nc1[nH]cnc2nccc(=O)c1-2 167708 169309749 /nfs/dbraw/zinc/30/97/49/169309749.db2.gz BGXMRRHONOWTLI-UHFFFAOYSA-N 0 0 162.152 -0.100 50 0 in-vitro ABAARN Nc1nc[nH]n1 16889962 169309754 /nfs/dbraw/zinc/30/97/54/169309754.db2.gz KLSJWNVTNUYHDU-UHFFFAOYSA-N 0 0 84.082 -0.613 50 0 in-vitro,metabolite ABAARN Nc1ncncc1CO 3650210 169309761 /nfs/dbraw/zinc/30/97/61/169309761.db2.gz QDTXMVZKZLJQRY-UHFFFAOYSA-N 0 0 125.131 -0.449 50 0 ABAARN Nc1ncnc2n[nH]nc12 3652180 169309779 /nfs/dbraw/zinc/30/97/79/169309779.db2.gz HRYKDUPGBWLLHO-UHFFFAOYSA-N 0 0 136.118 -0.670 50 0 in-vitro ABAARN Nc1ncnc2c1ncn2CCO 36416 169309814 /nfs/dbraw/zinc/30/98/14/169309814.db2.gz VAQOTZQDXZDBJK-UHFFFAOYSA-N 0 0 179.183 -0.599 50 0 in-vivo ABAARN Nc1nccnc1C=O 34515336 169309840 /nfs/dbraw/zinc/30/98/40/169309840.db2.gz OWUMNLRPYPXBIO-UHFFFAOYSA-N 0 0 123.115 -0.129 50 0 in-vitro ABAARN Nc1ncnc2c1NC(=O)CN2 62720779 169309851 /nfs/dbraw/zinc/30/98/51/169309851.db2.gz YUQUSOOYHVXSFK-UHFFFAOYSA-N 0 0 165.156 -0.577 50 0 in-vitro ABAARN Nc1ncnc2ncnn12 8618478 169309867 /nfs/dbraw/zinc/30/98/67/169309867.db2.gz ZHZWMRRPQUILBB-UHFFFAOYSA-N 0 0 136.118 -0.899 50 0 in-vitro ABAARN Nc1nccnc1N 1724764 169309870 /nfs/dbraw/zinc/30/98/70/169309870.db2.gz CAFSXVAFGILCCI-UHFFFAOYSA-N 0 0 110.120 -0.359 50 0 in-vitro ABAARN Nc1ncnc(N)c1NC=O 2558610 169309877 /nfs/dbraw/zinc/30/98/77/169309877.db2.gz MVYUVUOSXNYQLL-UHFFFAOYSA-N 0 0 153.145 -0.791 50 0 endogenous,in-man ABAARN Nc1ncncc1O 13517865 169309911 /nfs/dbraw/zinc/30/99/11/169309911.db2.gz QPISWILGPJGWLV-UHFFFAOYSA-N 0 0 111.104 -0.236 50 0 in-vitro ABAARN Nc1ncnc2c1CNC2 21982272 169309966 /nfs/dbraw/zinc/30/99/66/169309966.db2.gz IQYHIELCNXQLGM-UHFFFAOYSA-N 0 0 136.158 -0.338 50 0 in-vitro ABAARN Nc1ncnc2ccnn12 38888422 169309981 /nfs/dbraw/zinc/30/99/81/169309981.db2.gz SZUXYYIDZMHWDD-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 ABAARN Nc1ncnc2nc(NCCO)[nH]c12 2029057 169309985 /nfs/dbraw/zinc/30/99/85/169309985.db2.gz CRWIVQWPUFWSCJ-UHFFFAOYSA-N 0 0 194.198 -0.661 50 0 biogenic ABAARN Nc1[nH]cnc2n[nH]c(=O)c1-2 13354559 169310046 /nfs/dbraw/zinc/31/00/46/169310046.db2.gz NNFLJNVOEIKGIZ-UHFFFAOYSA-N 0 0 151.129 -0.359 50 0 ABAARN Nc1ncnc2n[nH]cc12 13542589 169310101 /nfs/dbraw/zinc/31/01/01/169310101.db2.gz LHCPRYRLDOSKHK-UHFFFAOYSA-N 0 0 135.130 -0.065 50 0 biogenic,in-vitro ABAARN Nc1ncnc2nc(CO)[nH]c12 519224 169310291 /nfs/dbraw/zinc/31/02/91/169310291.db2.gz ZPWCPESWVACHTD-UHFFFAOYSA-N 0 0 165.156 -0.573 50 0 biogenic ABAARN Nc1ncncc1C=O 26894937 169310331 /nfs/dbraw/zinc/31/03/31/169310331.db2.gz PDZKNPQAPGGAFJ-UHFFFAOYSA-N 0 0 123.115 -0.129 50 0 in-vitro ABAARN Nc1ncnc2[nH]c(=O)[nH]c12 14419848 169310335 /nfs/dbraw/zinc/31/03/35/169310335.db2.gz RGKBRPAAQSHTED-UHFFFAOYSA-N 0 0 151.129 -0.359 50 0 endogenous,in-man ABAARN Nc1nccnn1 1737540 169310385 /nfs/dbraw/zinc/31/03/85/169310385.db2.gz MJIWQHRXSLOUJN-UHFFFAOYSA-N 0 0 96.093 -0.546 50 0 in-vitro ABAARN Nc1ncncn1 1685262 169310416 /nfs/dbraw/zinc/31/04/16/169310416.db2.gz KCZIUKYAJJEIQG-UHFFFAOYSA-N 0 0 96.093 -0.546 50 0 ABAARN Nc1ncnc2c[nH]nc12 4822317 169310426 /nfs/dbraw/zinc/31/04/26/169310426.db2.gz MPDXYVOXVJOKIN-UHFFFAOYSA-N 0 0 135.130 -0.065 50 0 in-vitro ABAARN Nc1ncnc(N)n1 1445475 169310467 /nfs/dbraw/zinc/31/04/67/169310467.db2.gz VZXTWGWHSMCWGA-UHFFFAOYSA-N 0 0 111.108 -0.964 50 0 in-vitro ABAARN Nc1ncnc2nc[nH]c12 882 169310469 /nfs/dbraw/zinc/31/04/69/169310469.db2.gz GFFGJBXGBJISGV-UHFFFAOYSA-N 0 0 135.130 -0.065 50 0 endogenous,fda ABAARN Nc1nnc(N)s1 17002872 169310542 /nfs/dbraw/zinc/31/05/42/169310542.db2.gz DXVLLEIKCNQUQH-UHFFFAOYSA-N 0 0 116.149 -0.298 50 0 in-vitro ABAARN Nc1nn2cnnc2s1 8617477 169310568 /nfs/dbraw/zinc/31/05/68/169310568.db2.gz RZLGDPOWDCAEAJ-UHFFFAOYSA-N 0 0 141.159 -0.232 50 0 in-vitro ABAARN Nc1nnc(N2CCOCC2)o1 2576103 169310589 /nfs/dbraw/zinc/31/05/89/169310589.db2.gz GJEQVWNRKBMEHO-UHFFFAOYSA-N 0 0 170.172 -0.512 50 0 ABAARN Nc1nnc(CO)s1 34621597 169310599 /nfs/dbraw/zinc/31/05/99/169310599.db2.gz URCCVQJLYSKFBQ-UHFFFAOYSA-N 0 0 131.160 -0.387 50 0 in-vitro ABAARN Nc1nnc2nccnn12 2289036 169310610 /nfs/dbraw/zinc/31/06/10/169310610.db2.gz ORJGEJPJNBLZKZ-UHFFFAOYSA-N 0 0 136.118 -0.899 50 0 ABAARN Nc1nnco1 17302975 169310711 /nfs/dbraw/zinc/31/07/11/169310711.db2.gz APKZPKINPXTSNL-UHFFFAOYSA-N 0 0 85.066 -0.348 50 0 in-vitro ABAARN Nc1nnc2[nH]cnn12 59435343 169310790 /nfs/dbraw/zinc/31/07/90/169310790.db2.gz SSQHIBMRAFXEGP-UHFFFAOYSA-N 0 0 124.107 -0.965 50 0 in-vitro ABAARN Nc1ncnn2ccnc12 82410914 169310827 /nfs/dbraw/zinc/31/08/27/169310827.db2.gz UPNQEWDYUUWWGH-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 in-vitro ABAARN Nc1nnc2ncccn12 26033116 169310838 /nfs/dbraw/zinc/31/08/38/169310838.db2.gz GSOHZHFIJOTFHI-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 ABAARN Nc1nnc(-c2nonc2N)o1 1087749 169310886 /nfs/dbraw/zinc/31/08/86/169310886.db2.gz OBKWIOMZWRTISM-UHFFFAOYSA-N 0 0 168.116 -0.716 50 0 ABAARN Nc1n[nH]c(C=Cc2nc(N)n[nH]2)n1 6261685 169310893 /nfs/dbraw/zinc/31/08/93/169310893.db2.gz BILDYDAMQIMGAE-OWOJBTEDSA-N 0 0 192.186 -0.742 50 0 ABAARN Nc1nnc2n1CCS2 11919854 169310896 /nfs/dbraw/zinc/31/08/96/169310896.db2.gz AEPHDIQEIPWOEG-UHFFFAOYSA-N 0 0 142.187 -0.034 50 0 in-vitro ABAARN Nc1nnc(CO)o1 83267272 169310949 /nfs/dbraw/zinc/31/09/49/169310949.db2.gz BGVUCXJFOFYACV-UHFFFAOYSA-N 0 0 115.092 -0.856 50 0 in-vitro ABAARN Nc1nnc(N2CCOCC2)s1 1418496 169310993 /nfs/dbraw/zinc/31/09/93/169310993.db2.gz ZPVDYLQZHMWCDT-UHFFFAOYSA-N 0 0 186.240 -0.043 50 0 in-vitro ABAARN Nc1nnc(C=O)s1 2523012 169310998 /nfs/dbraw/zinc/31/09/98/169310998.db2.gz BDULDRGZKOHUGK-UHFFFAOYSA-N 0 0 129.144 -0.067 50 0 ABAARN Nc1nnc(-c2nonc2N)s1 4357199 169311113 /nfs/dbraw/zinc/31/11/13/169311113.db2.gz ABUHBCWBIXHDKB-UHFFFAOYSA-N 0 0 184.184 -0.248 50 0 ABAARN Nc1nnc2cnccn12 26033079 169311176 /nfs/dbraw/zinc/31/11/76/169311176.db2.gz NAFFKRZOXKOIPB-UHFFFAOYSA-N 0 0 135.130 -0.294 50 0 in-vitro ABAARN Nc1ncon1 82411898 169311190 /nfs/dbraw/zinc/31/11/90/169311190.db2.gz XWESVPXIDGLPNX-UHFFFAOYSA-N 0 0 85.066 -0.348 50 0 in-vitro ABAARN Nc1nn2cccc2c(=O)[nH]1 34075524 169311256 /nfs/dbraw/zinc/31/12/56/169311256.db2.gz GOZHMTPUHBNEJV-UHFFFAOYSA-N 0 0 150.141 -0.395 50 0 in-vitro ABAARN Nc1nnc(NCCO)s1 141364073 169311374 /nfs/dbraw/zinc/31/13/74/169311374.db2.gz CFEWZYCZSMLHJP-UHFFFAOYSA-N 0 0 160.202 -0.476 50 0 ABAARN Nc1nnc(C2=COCCO2)o1 61957899 169311420 /nfs/dbraw/zinc/31/14/20/169311420.db2.gz DLPRQNGCZIVCJY-UHFFFAOYSA-N 0 0 169.140 -0.003 50 0 in-vitro ABAARN NC1N=NC(=S)N1 16955814 169311429 /nfs/dbraw/zinc/31/14/29/169311429.db2.gz WZUUZPAYWFIBDF-UHFFFAOYSA-N 0 0 116.149 -0.324 50 0 in-vitro ABAARN Nc1nonc1-c1nc[nH]n1 1052727 169311632 /nfs/dbraw/zinc/31/16/32/169311632.db2.gz VUQRPBPCOGZODJ-UHFFFAOYSA-N 0 0 152.117 -0.563 50 0 ABAARN Nc1nnns1 60037804 169311722 /nfs/dbraw/zinc/31/17/22/169311722.db2.gz NFSGFYBDMKUQJA-UHFFFAOYSA-N 0 0 102.122 -0.485 50 0 in-vitro ABAARN Nc1nsc(N)n1 3896990 169311729 /nfs/dbraw/zinc/31/17/29/169311729.db2.gz SLGAYYOOVPWBEU-UHFFFAOYSA-N 0 0 116.149 -0.298 50 0 in-vitro ABAARN Nc1nonc1-c1ncon1 1052718 169311735 /nfs/dbraw/zinc/31/17/35/169311735.db2.gz XHCUQOVMSNRPKS-UHFFFAOYSA-N 0 0 153.101 -0.298 50 0 in-vitro ABAARN Nc1nnnn1NCc1ccco1 4770645 169311769 /nfs/dbraw/zinc/31/17/69/169311769.db2.gz SZZWEYDFCDOHKB-UHFFFAOYSA-N 0 0 180.171 -0.408 50 0 ABAARN Nc1nsnc1N 5510660 169311888 /nfs/dbraw/zinc/31/18/88/169311888.db2.gz IPLXKLUYTPGIPL-UHFFFAOYSA-N 0 0 116.149 -0.298 50 0 ABAARN Nc1noc(N)n1 16951984 169312174 /nfs/dbraw/zinc/31/21/74/169312174.db2.gz QAWFQBQRCNCLFY-UHFFFAOYSA-N 0 0 100.081 -0.766 50 0 ABAARN Nc1nnnn1-c1ccccn1 75545248 169312234 /nfs/dbraw/zinc/31/22/34/169312234.db2.gz FADGFMYUPVUGEU-UHFFFAOYSA-N 0 0 162.156 -0.361 50 0 in-vitro ABAARN Nc1nonc1C(=O)N1CCOCC1 27761 169312244 /nfs/dbraw/zinc/31/22/44/169312244.db2.gz LHPKLYSEDDBERI-UHFFFAOYSA-N 0 0 198.182 -0.876 50 0 in-vitro ABAARN Nc1nonc1C(=O)N1CCCC1 36165 169312256 /nfs/dbraw/zinc/31/22/56/169312256.db2.gz RTXGOCLAZZICQK-UHFFFAOYSA-N 0 0 182.183 -0.112 50 0 in-vitro ABAARN Nc1nonc1-c1noc(CO)n1 6658068 169312268 /nfs/dbraw/zinc/31/22/68/169312268.db2.gz PWDCSHZTLOWLFI-UHFFFAOYSA-N 0 0 183.127 -0.806 50 0 ABAARN Nc1nonc1N 3882148 169312441 /nfs/dbraw/zinc/31/24/41/169312441.db2.gz JHJVSUCUNFXIHN-UHFFFAOYSA-N 0 0 100.081 -0.766 50 0 ABAARN Nc1nonc1-c1nonc1N 1063399 169312443 /nfs/dbraw/zinc/31/24/43/169312443.db2.gz SSPXCTGCUOBOBA-UHFFFAOYSA-N 0 0 168.116 -0.716 50 0 ABAARN Nc1nnnn1C1CC1 86456678 169312552 /nfs/dbraw/zinc/31/25/52/169312552.db2.gz JHFQXSPIQIBJHP-UHFFFAOYSA-N 0 0 125.135 -0.410 50 0 ABAARN NN1C(=S)N=NC1c1cc[nH]n1 8733278 169312590 /nfs/dbraw/zinc/31/25/90/169312590.db2.gz VVVYGZKROLEMCH-UHFFFAOYSA-N 0 0 182.212 -0.329 50 0 ABAARN Nn1cnn(Cc2ccccc2)c1=O 54481 169312615 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/nfs/dbraw/zinc/34/58/13/169345813.db2.gz BDVMBNMDMYJOPI-YFKPBYRVSA-N 0 0 127.143 -0.011 50 0 ABAARN O=C([O-])[C@@H](O)[C@@H]1CC[NH2+]C1 75529803 169345821 /nfs/dbraw/zinc/34/58/21/169345821.db2.gz SVVJSLPGDIZWAF-UHNVWZDZSA-N 0 0 145.158 -0.959 50 0 ABAARN O=C([O-])[C@@H](O)[C@@H]1CCC[NH2+]C1 57219208 169345847 /nfs/dbraw/zinc/34/58/47/169345847.db2.gz XYSNKRKDAJBCBF-RITPCOANSA-N 0 0 159.185 -0.569 50 0 ABAARN O=C([O-])[C@@H]([NH2+]CCO)c1cccnc1 72417686 169346022 /nfs/dbraw/zinc/34/60/22/169346022.db2.gz GEJWEHRXHXAMAZ-QMMMGPOBSA-N 0 0 196.206 -0.211 50 0 ABAARN O=C([O-])[C@@H](O)C1CC[NH2+]CC1 57219202 169346197 /nfs/dbraw/zinc/34/61/97/169346197.db2.gz KDBOBQCTMQRDBV-LURJTMIESA-N 0 0 159.185 -0.569 50 0 ABAARN O=C([O-])[C@@H]1C=CC[NH2+]C1 33796309 169346246 /nfs/dbraw/zinc/34/62/46/169346246.db2.gz OPSXYAFWJPPHQK-RXMQYKEDSA-N 0 0 127.143 -0.153 50 0 ABAARN O=C([O-])[C@@H](O)[C@H]1CCC[NH2+]C1 57219206 169346358 /nfs/dbraw/zinc/34/63/58/169346358.db2.gz XYSNKRKDAJBCBF-WDSKDSINSA-N 0 0 159.185 -0.569 50 0 ABAARN O=C([O-])[C@@H]1CCCN1[C@@H]1CC[NH2+]C1 47844139 169346593 /nfs/dbraw/zinc/34/65/93/169346593.db2.gz LQAKNSJXZVNHPI-SFYZADRCSA-N 0 0 184.239 -0.103 50 0 ABAARN O=C([O-])[C@@H]1CCC[N@@H+](CCO)C1 35084034 169346732 /nfs/dbraw/zinc/34/67/32/169346732.db2.gz JJKYOTBAUFASAX-SSDOTTSWSA-N 0 0 173.212 -0.225 50 0 in-vitro ABAARN O=C([O-])[C@@H]1CC(=O)N([C@@H]2CC[NH2+]C2)C1 95348297 169346756 /nfs/dbraw/zinc/34/67/56/169346756.db2.gz GFPXSDUWSJEGDP-RNFRBKRXSA-N 0 0 198.222 -0.719 50 0 in-vitro ABAARN O=C([O-])[C@@H]1CC=CC[NH2+]1 2578759 169346825 /nfs/dbraw/zinc/34/68/25/169346825.db2.gz YCQPUTODZKESPK-YFKPBYRVSA-N 0 0 127.143 -0.011 50 0 biogenic,in-vitro ABAARN O=C([O-])[C@@H]1CCC[NH2+]1 895360 169346847 /nfs/dbraw/zinc/34/68/47/169346847.db2.gz ONIBWKKTOPOVIA-BYPYZUCNSA-N 0 0 115.132 -0.177 50 0 endogenous,fda ABAARN O=C([O-])[C@@H]1CC(=O)N([C@H]2CC[NH2+]C2)C1 95348298 169347082 /nfs/dbraw/zinc/34/70/82/169347082.db2.gz GFPXSDUWSJEGDP-RQJHMYQMSA-N 0 0 198.222 -0.719 50 0 in-vitro ABAARN O=C([O-])[C@@H]1CCCN1[C@H]1CC[NH2+]C1 101271656 169347137 /nfs/dbraw/zinc/34/71/37/169347137.db2.gz LQAKNSJXZVNHPI-YUMQZZPRSA-N 0 0 184.239 -0.103 50 0 ABAARN O=C([O-])[C@@H]1CC2(CC[NH2+]1)OCCO2 34268461 169347231 /nfs/dbraw/zinc/34/72/31/169347231.db2.gz JFVFMIFGJMPRCL-LURJTMIESA-N 0 0 187.195 -0.434 50 0 in-vitro ABAARN O=C([O-])[C@@H]1CC[N@@H+]2CCOC[C@@H]12 82400623 169347659 /nfs/dbraw/zinc/34/76/59/169347659.db2.gz KRIGRMPEZXRRPX-RQJHMYQMSA-N 0 0 171.196 -0.208 50 0 ABAARN O=C([O-])[C@@H]1CC[NH2+]C1 4202414 169347736 /nfs/dbraw/zinc/34/77/36/169347736.db2.gz JAEIBKXSIXOLOL-SCSAIBSYSA-N 0 0 115.132 -0.320 50 0 in-vivo ABAARN O=C([O-])[C@@H]1CC[C@H](O)C[NH2+]1 5134646 169347877 /nfs/dbraw/zinc/34/78/77/169347877.db2.gz RKEYKDXXZCICFZ-WHFBIAKZSA-N 0 0 145.158 -0.816 50 0 endogenous,in-man ABAARN O=C([O-])[C@@H]1CC[C@@H](O)C[NH2+]1 5134644 169348143 /nfs/dbraw/zinc/34/81/43/169348143.db2.gz RKEYKDXXZCICFZ-UHNVWZDZSA-N 0 0 145.158 -0.816 50 0 endogenous,in-man ABAARN O=C([O-])[C@@H]1CC[N@@H+]2CCOC[C@H]12 82400622 169348153 /nfs/dbraw/zinc/34/81/53/169348153.db2.gz KRIGRMPEZXRRPX-RNFRBKRXSA-N 0 0 171.196 -0.208 50 0 ABAARN O=C([O-])[C@@H]1CC[NH2+]1 1698540 169348219 /nfs/dbraw/zinc/34/82/19/169348219.db2.gz IADUEWIQBXOCDZ-VKHMYHEASA-N 0 0 101.105 -0.567 50 0 endogenous,in-man ABAARN O=C([O-])[C@@H]1CC[NH+]=CN1 104627966 169348279 /nfs/dbraw/zinc/34/82/79/169348279.db2.gz BLCZASRHXNXCGE-BYPYZUCNSA-N 0 0 128.131 -0.539 50 0 ABAARN O=C([O-])[C@@H]1C[NH2+]C[C@@]12CCOC2 68949426 169348430 /nfs/dbraw/zinc/34/84/30/169348430.db2.gz PBHNFNXCFFXFHC-POYBYMJQSA-N 0 0 171.196 -0.303 50 0 in-vitro ABAARN O=C([O-])[C@@H]1CN2CCC[N@H+]1CC2 76597964 169348638 /nfs/dbraw/zinc/34/86/38/169348638.db2.gz CYTFKMLBBRZSLR-ZETCQYMHSA-N 0 0 170.212 -0.539 50 0 in-vitro ABAARN O=C([O-])[C@@H]1COCC[NH2+]1 4202320 169348815 /nfs/dbraw/zinc/34/88/15/169348815.db2.gz JUNOWSHJELIDQP-BYPYZUCNSA-N 0 0 131.131 -0.941 50 0 in-vitro ABAARN O=C([O-])[C@@H]1C[NH2+]C[C@H](O)C1 4202624 169348870 /nfs/dbraw/zinc/34/88/70/169348870.db2.gz OKNUJKFLEDJRTR-CRCLSJGQSA-N 0 0 145.158 -0.959 50 0 in-vitro ABAARN O=C([O-])[C@@H]1C[NH2+]CCS1 20357847 169348881 /nfs/dbraw/zinc/34/88/81/169348881.db2.gz ATOPRCUIYMBWLH-BYPYZUCNSA-N 0 0 147.199 -0.224 50 0 in-vitro ABAARN O=C([O-])[C@@H]1CN2CC[NH+]1CC2 39988870 169348907 /nfs/dbraw/zinc/34/89/07/169348907.db2.gz IUCABINPROMHPV-LURJTMIESA-N 0 0 156.185 -0.929 50 0 in-vitro ABAARN O=C([O-])[C@@H]1C[NH2+]C[C@H](C(F)(F)F)O1 74942729 169348952 /nfs/dbraw/zinc/34/89/52/169348952.db2.gz CUAWHSMWBLIBFU-IUYQGCFVSA-N 0 0 199.128 -0.010 50 0 ABAARN O=C([O-])[C@@H]1C[NH2+]C[C@@H](O)C1 4202626 169348965 /nfs/dbraw/zinc/34/89/65/169348965.db2.gz OKNUJKFLEDJRTR-WHFBIAKZSA-N 0 0 145.158 -0.959 50 0 in-vitro ABAARN O=C([O-])[C@H]1CNC=[NH+]C1 59021905 169348979 /nfs/dbraw/zinc/34/89/79/169348979.db2.gz ZMANDGZDANZFLH-UHFFFAOYSA-N 0 0 128.131 -0.681 50 0 ABAARN O=C([O-])[C@@H]1CSCC[NH2+]1 901862 169349004 /nfs/dbraw/zinc/34/90/04/169349004.db2.gz JOKIQGQOKXGHDV-BYPYZUCNSA-N 0 0 147.199 -0.224 50 0 in-man ABAARN O=C([O-])[C@@H]1C[C@@H](F)C[NH2+]1 4899902 169349015 /nfs/dbraw/zinc/34/90/15/169349015.db2.gz ZIWHMENIDGOELV-DMTCNVIQSA-N 0 0 133.122 -0.229 50 0 in-vitro ABAARN O=C([O-])[C@@H]1CSC[NH2+]1 967473 169349125 /nfs/dbraw/zinc/34/91/25/169349125.db2.gz DZLNHFMRPBPULJ-VKHMYHEASA-N 0 0 133.172 -0.267 50 0 world ABAARN O=C([O-])[C@@H]1C[NH2+]CCCO1 42684281 169349140 /nfs/dbraw/zinc/34/91/40/169349140.db2.gz FDLNENLTODPZIY-YFKPBYRVSA-N 0 0 145.158 -0.551 50 0 ABAARN O=C([O-])[C@@H]1C[NH2+]C[C@]12CCOC2 68949424 169349171 /nfs/dbraw/zinc/34/91/71/169349171.db2.gz PBHNFNXCFFXFHC-XPUUQOCRSA-N 0 0 171.196 -0.303 50 0 in-vitro ABAARN O=C([O-])[C@@H]1C[NH2+]C[C@@H](C(F)(F)F)O1 74942724 169349266 /nfs/dbraw/zinc/34/92/66/169349266.db2.gz CUAWHSMWBLIBFU-IMJSIDKUSA-N 0 0 199.128 -0.010 50 0 ABAARN O=C([O-])[C@@H]1C[NH2+]CCO1 4204042 169349313 /nfs/dbraw/zinc/34/93/13/169349313.db2.gz FYCRNRZIEVLZDO-BYPYZUCNSA-N 0 0 131.131 -0.941 50 0 in-vitro ABAARN O=C([O-])[C@@H]1C[NH2+]CC1(F)F 76578112 169349317 /nfs/dbraw/zinc/34/93/17/169349317.db2.gz YUEIOVYMYKQWLD-VKHMYHEASA-N 0 0 151.112 -0.074 50 0 ABAARN O=C([O-])[C@@H]1COC[NH2+]1 4202447 169349330 /nfs/dbraw/zinc/34/93/30/169349330.db2.gz XFZIPCXDWCWTCH-VKHMYHEASA-N 0 0 117.104 -0.983 50 0 in-vitro ABAARN O=C([O-])[C@@H]1[NH2+]CC[C@@H]1N1CCCC1 263619714 169349481 /nfs/dbraw/zinc/34/94/81/169349481.db2.gz FHXZDPXVBXFPPN-JGVFFNPUSA-N 0 0 184.239 -0.103 50 0 ABAARN O=C([O-])[C@@H]1C[C@@H]2OCC[C@@H]2[NH2+]1 83255070 169349545 /nfs/dbraw/zinc/34/95/45/169349545.db2.gz MKSLXHNNHFTOEE-ZLUOBGJFSA-N 0 0 157.169 -0.410 50 0 ABAARN O=C([O-])[C@@H]1[NH2+]CC[C@H]1N1CCCC1 263619713 169349575 /nfs/dbraw/zinc/34/95/75/169349575.db2.gz FHXZDPXVBXFPPN-HTQZYQBOSA-N 0 0 184.239 -0.103 50 0 ABAARN O=C([O-])[C@@H]1[NH2+]CCS1 2001727 169349632 /nfs/dbraw/zinc/34/96/32/169349632.db2.gz ULSZVNJBVJWEJE-GSVOUGTGSA-N 0 0 133.172 -0.267 50 0 biogenic,in-vitro ABAARN O=C([O-])[C@@H]1[NH2+]C[C@@H]2C[C@@H]21 4975224 169349669 /nfs/dbraw/zinc/34/96/69/169349669.db2.gz JBDOTWVUXVXVDR-VAYJURFESA-N 0 0 127.143 -0.321 50 0 in-vitro ABAARN O=C([O-])[C@@H]1C[C@@H]2C[C@@H]2[NH2+]1 12621352 169349793 /nfs/dbraw/zinc/34/97/93/169349793.db2.gz XBEMWFUKTKDJKP-YUPRTTJUSA-N 0 0 127.143 -0.179 50 0 in-vitro ABAARN O=C([O-])[C@@H]1[NH2+]C[C@@H]2CC(=O)[C@H]21 95742896 169349802 /nfs/dbraw/zinc/34/98/02/169349802.db2.gz ZBLSJCPBZMQWSU-ZXEDONINSA-N 0 0 155.153 -0.752 50 0 ABAARN O=C([O-])[C@@H]1Cc2c([nH][nH]c2=O)C[NH2+]1 72194244 169349946 /nfs/dbraw/zinc/34/99/46/169349946.db2.gz NMTQMJQKIAALGN-BYPYZUCNSA-N 0 0 183.167 -0.786 50 0 ABAARN O=C([O-])[C@@H]1NCC[N@@H+]2CCC[C@@H]12 209350891 169349959 /nfs/dbraw/zinc/34/99/59/169349959.db2.gz FSIAAOSGUNXNSN-NKWVEPMBSA-N 0 0 170.212 -0.493 50 0 ABAARN O=C([O-])[C@@H]1[NH2+]CC[C@H]1F 59752743 169350007 /nfs/dbraw/zinc/35/00/07/169350007.db2.gz WLGLSRHRSYWDST-QWWZWVQMSA-N 0 0 133.122 -0.229 50 0 ABAARN O=C([O-])[C@@H]1[NH2+]CCc2nc[nH]c21 45793030 169350025 /nfs/dbraw/zinc/35/00/25/169350025.db2.gz BELXZXRNDYMDFT-ZCFIWIBFSA-N 0 0 167.168 -0.319 50 0 ABAARN O=C([O-])[C@@H]1C[C@H]2C[C@H]2[NH2+]1 20284276 169350095 /nfs/dbraw/zinc/35/00/95/169350095.db2.gz XBEMWFUKTKDJKP-WDCZJNDASA-N 0 0 127.143 -0.179 50 0 ABAARN O=C([O-])[C@@H]1C[C@H](F)C[NH2+]1 2584017 169350134 /nfs/dbraw/zinc/35/01/34/169350134.db2.gz ZIWHMENIDGOELV-IMJSIDKUSA-N 0 0 133.122 -0.229 50 0 in-vitro ABAARN O=C([O-])[C@@H]1Cc2nc[nH]c2C[NH2+]1 6090913 169350201 /nfs/dbraw/zinc/35/02/01/169350201.db2.gz YCFJXOFFQLPCHD-YFKPBYRVSA-N 0 0 167.168 -0.491 50 0 endogenous,in-man ABAARN O=C([O-])[C@@H]1[NH2+]C[C@H]2CC(=O)[C@H]21 95742895 169350389 /nfs/dbraw/zinc/35/03/89/169350389.db2.gz ZBLSJCPBZMQWSU-PQLUHFTBSA-N 0 0 155.153 -0.752 50 0 ABAARN O=C([O-])[C@@H]1[NH2+]C[C@H]2C[C@H]21 2547884 169350476 /nfs/dbraw/zinc/35/04/76/169350476.db2.gz JBDOTWVUXVXVDR-UOWFLXDJSA-N 0 0 127.143 -0.321 50 0 in-vitro ABAARN O=C([O-])[C@H](O)[C@@H]1CCC[NH2+]C1 57219211 169350609 /nfs/dbraw/zinc/35/06/09/169350609.db2.gz XYSNKRKDAJBCBF-PHDIDXHHSA-N 0 0 159.185 -0.569 50 0 ABAARN O=C([O-])[C@@]12C[NH2+]C[C@@H]1C2 32629511 169351002 /nfs/dbraw/zinc/35/10/02/169351002.db2.gz QQIIAWMFVLXMES-NJGYIYPDSA-N 0 0 127.143 -0.320 50 0 in-vitro ABAARN O=C([O-])[C@H](O)C1CC[NH2+]CC1 57219204 169351014 /nfs/dbraw/zinc/35/10/14/169351014.db2.gz KDBOBQCTMQRDBV-ZCFIWIBFSA-N 0 0 159.185 -0.569 50 0 ABAARN O=C([O-])[C@H](O)[C@H]1CC[NH2+]C1 75529811 169351106 /nfs/dbraw/zinc/35/11/06/169351106.db2.gz SVVJSLPGDIZWAF-CRCLSJGQSA-N 0 0 145.158 -0.959 50 0 ABAARN O=C([O-])[C@H](O)[C@@H]1CC[NH2+]C1 75529809 169351137 /nfs/dbraw/zinc/35/11/37/169351137.db2.gz SVVJSLPGDIZWAF-RFZPGFLSSA-N 0 0 145.158 -0.959 50 0 ABAARN O=C([O-])[C@H](O)[C@H]1CCC[NH2+]C1 57219209 169351252 /nfs/dbraw/zinc/35/12/52/169351252.db2.gz XYSNKRKDAJBCBF-NTSWFWBYSA-N 0 0 159.185 -0.569 50 0 ABAARN O=C([O-])[C@H]([NH2+]CCO)c1cccnc1 72417687 169351315 /nfs/dbraw/zinc/35/13/15/169351315.db2.gz GEJWEHRXHXAMAZ-MRVPVSSYSA-N 0 0 196.206 -0.211 50 0 ABAARN O=C([O-])[C@@]12C[C@@H]1CC[NH2+]2 4243448 169351338 /nfs/dbraw/zinc/35/13/38/169351338.db2.gz CLPZNYCYBYIODB-UJURSFKZSA-N 0 0 127.143 -0.177 50 0 ABAARN O=C([O-])[C@H]1CC(=O)N([C@@H]2CC[NH2+]C2)C1 95348299 169351625 /nfs/dbraw/zinc/35/16/25/169351625.db2.gz GFPXSDUWSJEGDP-NKWVEPMBSA-N 0 0 198.222 -0.719 50 0 in-vitro ABAARN O=C([O-])[C@H]1CC=CC[NH2+]1 14724534 169351633 /nfs/dbraw/zinc/35/16/33/169351633.db2.gz YCQPUTODZKESPK-RXMQYKEDSA-N 0 0 127.143 -0.011 50 0 ABAARN O=C([O-])[C@H]1CCC[N@@H+](CCO)C1 35084033 169351680 /nfs/dbraw/zinc/35/16/80/169351680.db2.gz JJKYOTBAUFASAX-ZETCQYMHSA-N 0 0 173.212 -0.225 50 0 in-vitro ABAARN O=C([O-])[C@H]1CC(=O)N([C@H]2CC[NH2+]C2)C1 95348300 169351748 /nfs/dbraw/zinc/35/17/48/169351748.db2.gz GFPXSDUWSJEGDP-BQBZGAKWSA-N 0 0 198.222 -0.719 50 0 in-vitro ABAARN O=C([O-])[C@H]1C=CC[NH2+]C1 33796308 169351918 /nfs/dbraw/zinc/35/19/18/169351918.db2.gz OPSXYAFWJPPHQK-YFKPBYRVSA-N 0 0 127.143 -0.153 50 0 ABAARN O=C([O-])[C@H]1C=CC[NH2+]1 1681661 169351947 /nfs/dbraw/zinc/35/19/47/169351947.db2.gz OMGHIGVFLOPEHJ-SCSAIBSYSA-N 0 0 113.116 -0.401 50 0 in-vitro ABAARN O=C([O-])[C@H]1C=CCC[NH2+]1 33798124 169351987 /nfs/dbraw/zinc/35/19/87/169351987.db2.gz BDVMBNMDMYJOPI-RXMQYKEDSA-N 0 0 127.143 -0.011 50 0 ABAARN O=C([O-])[C@H]1CCC[NH2+]1 895071 169352010 /nfs/dbraw/zinc/35/20/10/169352010.db2.gz ONIBWKKTOPOVIA-SCSAIBSYSA-N 0 0 115.132 -0.177 50 0 endogenous,in-man ABAARN O=C([O-])[C@H]1CC[NH2+]1 897437 169352593 /nfs/dbraw/zinc/35/25/93/169352593.db2.gz IADUEWIQBXOCDZ-GSVOUGTGSA-N 0 0 101.105 -0.567 50 0 endogenous,in-man ABAARN O=C([O-])[C@H]1CC[C@@H](O)C[NH2+]1 5134440 169352654 /nfs/dbraw/zinc/35/26/54/169352654.db2.gz RKEYKDXXZCICFZ-RFZPGFLSSA-N 0 0 145.158 -0.816 50 0 endogenous,in-man ABAARN O=C([O-])[C@H]1CC[C@H](O)C[NH2+]1 5134442 169352901 /nfs/dbraw/zinc/35/29/01/169352901.db2.gz RKEYKDXXZCICFZ-CRCLSJGQSA-N 0 0 145.158 -0.816 50 0 endogenous,in-man ABAARN O=C([O-])[C@H]1CC[NH+]=CN1 104627970 169352914 /nfs/dbraw/zinc/35/29/14/169352914.db2.gz BLCZASRHXNXCGE-SCSAIBSYSA-N 0 0 128.131 -0.539 50 0 ABAARN O=C([O-])[C@H]1CC[NH2+]C1 4202415 169353073 /nfs/dbraw/zinc/35/30/73/169353073.db2.gz JAEIBKXSIXOLOL-BYPYZUCNSA-N 0 0 115.132 -0.320 50 0 in-vivo ABAARN O=C([O-])[C@H]1C[NH2+]C[C@@]12CCOC2 68949423 169353370 /nfs/dbraw/zinc/35/33/70/169353370.db2.gz PBHNFNXCFFXFHC-HTRCEHHLSA-N 0 0 171.196 -0.303 50 0 in-vitro ABAARN O=C([O-])[C@H]1CSCC[NH2+]1 4096245 169353488 /nfs/dbraw/zinc/35/34/88/169353488.db2.gz JOKIQGQOKXGHDV-SCSAIBSYSA-N 0 0 147.199 -0.224 50 0 in-man ABAARN O=C([O-])[C@H]1C[C@@H](O)CC[NH2+]1 5134241 169353512 /nfs/dbraw/zinc/35/35/12/169353512.db2.gz KRHNXNZBLHHEIU-CRCLSJGQSA-N 0 0 145.158 -0.816 50 0 biogenic,in-vitro ABAARN O=C([O-])[C@H]1C[NH2+]C[C@H](O)C1 4202625 169353524 /nfs/dbraw/zinc/35/35/24/169353524.db2.gz OKNUJKFLEDJRTR-RFZPGFLSSA-N 0 0 145.158 -0.959 50 0 in-vitro ABAARN 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/nfs/dbraw/zinc/35/38/23/169353823.db2.gz JUNOWSHJELIDQP-SCSAIBSYSA-N 0 0 131.131 -0.941 50 0 in-vitro ABAARN O=C([O-])[C@H]1C[NH2+]CCCO1 42684279 169353830 /nfs/dbraw/zinc/35/38/30/169353830.db2.gz FDLNENLTODPZIY-RXMQYKEDSA-N 0 0 145.158 -0.551 50 0 ABAARN O=C([O-])[C@H]1C[NH2+]CCO1 4204043 169353858 /nfs/dbraw/zinc/35/38/58/169353858.db2.gz FYCRNRZIEVLZDO-SCSAIBSYSA-N 0 0 131.131 -0.941 50 0 in-vitro ABAARN O=C([O-])[C@H]1C[NH2+]C[C@@H](C(F)(F)F)O1 74942723 169354039 /nfs/dbraw/zinc/35/40/39/169354039.db2.gz CUAWHSMWBLIBFU-DMTCNVIQSA-N 0 0 199.128 -0.010 50 0 ABAARN O=C([O-])[C@H]1C[NH2+]CCS1 20357849 169354050 /nfs/dbraw/zinc/35/40/50/169354050.db2.gz ATOPRCUIYMBWLH-SCSAIBSYSA-N 0 0 147.199 -0.224 50 0 in-vitro ABAARN O=C([O-])[C@H]1CN2CC[NH+]1CC2 39988869 169354066 /nfs/dbraw/zinc/35/40/66/169354066.db2.gz IUCABINPROMHPV-ZCFIWIBFSA-N 0 0 156.185 -0.929 50 0 in-vitro ABAARN O=C([O-])[C@H]1COC[NH2+]1 4202446 169354079 /nfs/dbraw/zinc/35/40/79/169354079.db2.gz XFZIPCXDWCWTCH-GSVOUGTGSA-N 0 0 117.104 -0.983 50 0 ABAARN O=C([O-])[C@H]1CSC[NH2+]1 967474 169354100 /nfs/dbraw/zinc/35/41/00/169354100.db2.gz DZLNHFMRPBPULJ-GSVOUGTGSA-N 0 0 133.172 -0.267 50 0 biogenic,world ABAARN O=C([O-])[C@H]1[NH2+]C[C@@H]2C[C@H]12 2506779 169354268 /nfs/dbraw/zinc/35/42/68/169354268.db2.gz JBDOTWVUXVXVDR-YUPRTTJUSA-N 0 0 127.143 -0.321 50 0 in-vitro ABAARN O=C([O-])[C@H]1NCC[N@@H+]2CCC[C@@H]12 34582852 169354290 /nfs/dbraw/zinc/35/42/90/169354290.db2.gz FSIAAOSGUNXNSN-BQBZGAKWSA-N 0 0 170.212 -0.493 50 0 ABAARN O=C([O-])[C@H]1[NH2+]C[C@@H]2C(=O)CC[C@@H]12 242437495 169354302 /nfs/dbraw/zinc/35/43/02/169354302.db2.gz CDEVOFDMWGXHJR-ZDLURKLDSA-N 0 0 169.180 -0.362 50 0 ABAARN O=C([O-])[C@H]1[NH2+]CC[C@H]1N1CCCC1 263619715 169354317 /nfs/dbraw/zinc/35/43/17/169354317.db2.gz FHXZDPXVBXFPPN-SFYZADRCSA-N 0 0 184.239 -0.103 50 0 ABAARN O=C([O-])[C@H]1C[C@H](F)C[NH2+]1 2583796 169354380 /nfs/dbraw/zinc/35/43/80/169354380.db2.gz ZIWHMENIDGOELV-IUYQGCFVSA-N 0 0 133.122 -0.229 50 0 in-vitro ABAARN O=C([O-])[C@H]1Cc2nc[nH]c2C[NH2+]1 1620361 169354408 /nfs/dbraw/zinc/35/44/08/169354408.db2.gz YCFJXOFFQLPCHD-RXMQYKEDSA-N 0 0 167.168 -0.491 50 0 endogenous,in-man ABAARN O=C([O-])[C@H]1NCC[N@@H+]2CCC[C@H]12 90677723 169354439 /nfs/dbraw/zinc/35/44/39/169354439.db2.gz FSIAAOSGUNXNSN-RQJHMYQMSA-N 0 0 170.212 -0.493 50 0 ABAARN O=C([O-])[C@H]1[NH2+]CCS1 2001726 169354489 /nfs/dbraw/zinc/35/44/89/169354489.db2.gz ULSZVNJBVJWEJE-VKHMYHEASA-N 0 0 133.172 -0.267 50 0 biogenic,in-vitro ABAARN O=C([O-])[C@H]1C[C@H](O)CC[NH2+]1 4933658 169354507 /nfs/dbraw/zinc/35/45/07/169354507.db2.gz KRHNXNZBLHHEIU-RFZPGFLSSA-N 0 0 145.158 -0.816 50 0 ABAARN O=C([O-])[C@H]1[NH2+]CCc2nc[nH]c21 45793033 169354550 /nfs/dbraw/zinc/35/45/50/169354550.db2.gz BELXZXRNDYMDFT-LURJTMIESA-N 0 0 167.168 -0.319 50 0 ABAARN O=C([O-])[C@H]1[NH2+]CC[C@@H]1N1CCCC1 263619716 169354558 /nfs/dbraw/zinc/35/45/58/169354558.db2.gz FHXZDPXVBXFPPN-YUMQZZPRSA-N 0 0 184.239 -0.103 50 0 ABAARN 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/nfs/dbraw/zinc/35/95/75/169359575.db2.gz WZTBJEAOFDAONH-ZCFIWIBFSA-N 0 0 196.210 -0.099 50 0 ABAARN O=C([O-])c1cn(C2CC[NH2+]CC2)nn1 72208459 169359760 /nfs/dbraw/zinc/35/97/60/169359760.db2.gz IQDCGUJYWBWOGH-UHFFFAOYSA-N 0 0 196.210 -0.099 50 0 ABAARN O=C([O-])c1cn([C@@H]2CC[NH2+]C2)nn1 72208472 169359850 /nfs/dbraw/zinc/35/98/50/169359850.db2.gz APVORTSBDKXMKN-RXMQYKEDSA-N 0 0 182.183 -0.489 50 0 ABAARN O=C([O-])c1cnn2c1C[NH2+]CC2 107121068 169360111 /nfs/dbraw/zinc/36/01/11/169360111.db2.gz KWUYRSAIQHNCJF-UHFFFAOYSA-N 0 0 167.168 -0.316 50 0 ABAARN O=C([C@@H]1COCCN1)N1CCCC1 77010930 169361391 /nfs/dbraw/zinc/36/13/91/169361391.db2.gz MODHXEXNYOANLO-QMMMGPOBSA-N 0 0 184.239 -0.403 50 0 ABAARN O=C(c1ccc(O)cc1)C(O)O 95092846 169362490 /nfs/dbraw/zinc/36/24/90/169362490.db2.gz VGAMPPAZEBQYGA-UHFFFAOYSA-N 0 0 168.148 -0.114 50 0 in-vitro ABAARN O=C([C@H]1COCCN1)N1CCCC1 77010937 169362839 /nfs/dbraw/zinc/36/28/39/169362839.db2.gz MODHXEXNYOANLO-MRVPVSSYSA-N 0 0 184.239 -0.403 50 0 ABAARN 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169454496 /nfs/dbraw/zinc/45/44/96/169454496.db2.gz NNHMIDOBNAGCQL-SCSAIBSYSA-N 0 0 157.198 -0.255 50 0 ABAARN O[C@H]1CNc2ccnn2C1 18554882 169454698 /nfs/dbraw/zinc/45/46/98/169454698.db2.gz AWZOEIIEAAPKIS-YFKPBYRVSA-N 0 0 139.158 -0.331 50 0 ABAARN O=c1[nH][n-]c2c1CC[NH2+]C2 13859300 169461053 /nfs/dbraw/zinc/46/10/53/169461053.db2.gz UPMMUUFLHUEUKP-UHFFFAOYSA-N 0 0 139.158 -0.239 50 0 in-vitro ABAARN S=C1NCCCN1 6661066 169461824 /nfs/dbraw/zinc/46/18/24/169461824.db2.gz NVHNGVXBCWYLFA-UHFFFAOYSA-N 0 0 116.189 -0.146 50 0 ABAARN c1cnc2nnnn2c1 1601189 169483540 /nfs/dbraw/zinc/48/35/40/169483540.db2.gz ZDGQAVFYXBCIKB-UHFFFAOYSA-N 0 0 121.103 -0.481 50 0 in-vitro ABAARN c1ncncn1 1718513 169490384 /nfs/dbraw/zinc/49/03/84/169490384.db2.gz JIHQDMXYYFUGFV-UHFFFAOYSA-N 0 0 81.078 -0.128 50 0 in-vitro ABAARN c1noc([C@H]2COCCN2)n1 82844007 169490550 /nfs/dbraw/zinc/49/05/50/169490550.db2.gz FVYVMAUWPSEWEJ-RXMQYKEDSA-N 0 0 155.157 -0.270 50 0 ABAARN c1nnnn1C[C@H]1CCOCO1 227240 169491116 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0 126.115 -0.642 50 0 ABAARN O=S1(=O)CCOCC1 1671456 170999674 /nfs/dbraw/zinc/99/96/74/170999674.db2.gz WWRUZECKUVNAPB-UHFFFAOYSA-N 0 0 136.172 -0.569 50 0 ABAARN Nc1ccc2c(=O)[nH]c(=O)[nH]c2c1 1660228 170999938 /nfs/dbraw/zinc/99/99/38/170999938.db2.gz YJVIGCMCVAFCCB-UHFFFAOYSA-N 0 0 177.163 -0.201 50 0 in-vitro ABAARN OCCC[C@@H](O)CO 1677121 171000196 /nfs/dbraw/zinc/00/01/96/171000196.db2.gz WEAYWASEBDOLRG-RXMQYKEDSA-N 0 0 120.148 -0.888 50 0 in-vitro ABAARN CN1C(=O)C=CC1=O 1688138 171000313 /nfs/dbraw/zinc/00/03/13/171000313.db2.gz SEEYREPSKCQBBF-UHFFFAOYSA-N 0 0 111.100 -0.459 50 0 in-vitro ABAARN O=C1NC(=O)C2(CCC2)N1 1682849 171000342 /nfs/dbraw/zinc/00/03/42/171000342.db2.gz ILOQJTLRHGYIOU-UHFFFAOYSA-N 0 0 140.142 -0.252 50 0 in-vitro ABAARN NC(=O)c1ccc(S(N)(=O)=O)o1 1679994 171000364 /nfs/dbraw/zinc/00/03/64/171000364.db2.gz YATQFELPSTUGDP-UHFFFAOYSA-N 0 0 190.180 -0.974 50 0 ABAARN O=S1(=O)CC=CC1 1679839 171000449 /nfs/dbraw/zinc/00/04/49/171000449.db2.gz 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/nfs/dbraw/zinc/00/21/41/171002141.db2.gz LVBYRBVQEXEAQB-UHFFFAOYSA-N 0 0 164.182 -0.842 50 0 ABAARN NC(=O)c1csnn1 1718901 171002201 /nfs/dbraw/zinc/00/22/01/171002201.db2.gz INWVNNCOIIHEPX-UHFFFAOYSA-N 0 0 129.144 -0.363 50 0 in-vitro ABAARN NC(=O)c1nccnc1N 1719389 171002404 /nfs/dbraw/zinc/00/24/04/171002404.db2.gz SFSMATGDLFHTHE-UHFFFAOYSA-N 0 0 138.130 -0.842 50 0 in-vitro ABAARN NC(=O)c1cc[n+]([O-])cc1 1769158 171002839 /nfs/dbraw/zinc/00/28/39/171002839.db2.gz NZUWTGHVOISMHN-UHFFFAOYSA-N 0 0 138.126 -0.581 50 0 in-vitro ABAARN CN(C)C(=O)/C=C/C(=O)N(C)C 1763860 171002879 /nfs/dbraw/zinc/00/28/79/171002879.db2.gz KBRJTGNCPIFGFI-AATRIKPKSA-N 0 0 170.212 -0.281 50 0 ABAARN CC(=O)OCC(O)COC(C)=O 1847894 171003155 /nfs/dbraw/zinc/00/31/55/171003155.db2.gz MPPODKLDCLFLKT-UHFFFAOYSA-N 0 0 176.168 -0.527 50 0 ABAARN [NH3+]CC(=O)N1CCC[C@@H]1C(=O)[O-] 1888739 171003747 /nfs/dbraw/zinc/00/37/47/171003747.db2.gz KZNQNBZMBZJQJO-RXMQYKEDSA-N 0 0 172.184 -0.979 50 0 endogenous,in-man ABAARN CN(C)C(=O)CCC(=O)N(C)C 2029256 171003935 /nfs/dbraw/zinc/00/39/35/171003935.db2.gz RCWUFNWXCIKHPC-UHFFFAOYSA-N 0 0 172.228 -0.057 50 0 biogenic,in-vitro ABAARN [NH3+]C[C@@](O)(C(=O)[O-])c1ccccc1 2047712 171003966 /nfs/dbraw/zinc/00/39/66/171003966.db2.gz PKUOIJVCLBQBLB-VIFPVBQESA-N 0 0 181.191 -0.083 50 0 ABAARN OCCC[C@H](O)CO 2045369 171004058 /nfs/dbraw/zinc/00/40/58/171004058.db2.gz WEAYWASEBDOLRG-YFKPBYRVSA-N 0 0 120.148 -0.888 50 0 in-vitro ABAARN C[S@@](=N)(=O)CC[C@@H]([NH3+])C(=O)[O-] 2039031 171004115 /nfs/dbraw/zinc/00/41/15/171004115.db2.gz SXTAYKAGBXMACB-IOHHNLJHSA-N 0 0 180.229 -0.535 50 0 endogenous,in-man ABAARN CCOC(=O)C[C@@H](O)C(=O)OCC 2036910 171004186 /nfs/dbraw/zinc/00/41/86/171004186.db2.gz VKNUORWMCINMRB-ZCFIWIBFSA-N 0 0 190.195 -0.136 50 0 endogenous,in-man ABAARN O=C1NC(=O)[C@@H](CCCCO)N1 2045851 171004346 /nfs/dbraw/zinc/00/43/46/171004346.db2.gz SQKDMDCPJJTKKB-RXMQYKEDSA-N 0 0 172.184 -0.643 50 0 in-vitro ABAARN NC(=S)NCCCNC(N)=S 2217517 171004581 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CC1(C)OC(=O)N(CCO)[C@]1(C)O 2490377 171005518 /nfs/dbraw/zinc/00/55/18/171005518.db2.gz IZNZNNWTHZKELZ-MRVPVSSYSA-N 0 0 189.211 -0.082 50 0 ABAARN Nc1[nH][nH]c(=O)c1N 2387488 171005547 /nfs/dbraw/zinc/00/55/47/171005547.db2.gz MUYIVZJCWVZYHR-UHFFFAOYSA-N 0 0 114.108 -0.720 50 0 ABAARN CC(C)CC(=O)N1CC(=O)NC(=O)C1 2495087 171005626 /nfs/dbraw/zinc/00/56/26/171005626.db2.gz ZLCKRAIPDUOERW-UHFFFAOYSA-N 0 0 198.222 -0.483 50 0 ABAARN CC1(C)OC(=O)NN[C@@]1(C)O 2490024 171005749 /nfs/dbraw/zinc/00/57/49/171005749.db2.gz BWEZVNDVCQWBHA-LURJTMIESA-N 0 0 160.173 -0.282 50 0 ABAARN C=CC(=O)N(C)CC(=O)OC 2517082 171006085 /nfs/dbraw/zinc/00/60/85/171006085.db2.gz ZCQGVFNHUATAJY-UHFFFAOYSA-N 0 0 157.169 -0.196 50 0 ABAARN [NH3+]CC1OCCO1 2512338 171006127 /nfs/dbraw/zinc/00/61/27/171006127.db2.gz QXXRLUXAOFVOTE-UHFFFAOYSA-N 0 0 103.121 -0.682 50 0 in-vitro ABAARN CN1C(=O)CC[C@@H]1O 2526864 171006307 /nfs/dbraw/zinc/00/63/07/171006307.db2.gz RMBHYULORNYSOB-BYPYZUCNSA-N 0 0 115.132 -0.443 50 0 in-vitro 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144.199 -0.277 50 0 in-vitro ABAARN O=c1[nH]ncc2ccnn12 3165545 171009254 /nfs/dbraw/zinc/00/92/54/171009254.db2.gz FPOCKUKUAVLEEC-UHFFFAOYSA-N 0 0 136.114 -0.170 50 0 ABAARN NC(=O)c1cc(N)cc(C(N)=O)c1 3165698 171009290 /nfs/dbraw/zinc/00/92/90/171009290.db2.gz UXPIWHPHEGRYLB-UHFFFAOYSA-N 0 0 179.179 -0.533 50 0 in-vitro ABAARN O=C1NC(=O)C2(CCOCC2)N1 3602087 171009573 /nfs/dbraw/zinc/00/95/73/171009573.db2.gz ZJAGHKBPSTXBRB-UHFFFAOYSA-N 0 0 170.168 -0.625 50 0 in-vitro ABAARN NC(=S)CN1CCOC1=O 3615983 171009617 /nfs/dbraw/zinc/00/96/17/171009617.db2.gz WHJKRMRYZLBIRT-UHFFFAOYSA-N 0 0 160.198 -0.275 50 0 ABAARN NC(=S)NC1CC1 3440524 171009706 /nfs/dbraw/zinc/00/97/06/171009706.db2.gz HRRQVVNZENCVRA-UHFFFAOYSA-N 0 0 116.189 -0.018 50 0 in-vitro ABAARN O=S1(=O)C=C[C@@H](O)C1 3865977 171010031 /nfs/dbraw/zinc/01/00/31/171010031.db2.gz UGEUCEAIWUTYIC-SCSAIBSYSA-N 0 0 134.156 -0.711 50 0 in-vitro ABAARN C[S@@](=O)CC[C@H]([NH3+])C(=O)[O-] 3861729 171010082 /nfs/dbraw/zinc/01/00/82/171010082.db2.gz QEFRNWWLZKMPFJ-MFXDVPHUSA-N 0 0 165.214 -0.833 50 0 endogenous,in-man ABAARN C[S@@](=O)CC[C@@H]([NH3+])C(=O)[O-] 3861731 171010195 /nfs/dbraw/zinc/01/01/95/171010195.db2.gz QEFRNWWLZKMPFJ-KNODYTOMSA-N 0 0 165.214 -0.833 50 0 endogenous,in-man ABAARN [NH3+]CC(=O)CCC(=O)[O-] 3782550 171010331 /nfs/dbraw/zinc/01/03/31/171010331.db2.gz ZGXJTSGNIOSYLO-UHFFFAOYSA-N 0 0 131.131 -0.621 50 0 endogenous,fda ABAARN O=S1(=O)C=C[C@H](O)C1 3865978 171010356 /nfs/dbraw/zinc/01/03/56/171010356.db2.gz UGEUCEAIWUTYIC-BYPYZUCNSA-N 0 0 134.156 -0.711 50 0 in-vitro ABAARN O=S1(=O)CC[C@@H](OCCO)C1 3866025 171010461 /nfs/dbraw/zinc/01/04/61/171010461.db2.gz CMIJZFZLNQNCDF-ZCFIWIBFSA-N 0 0 180.225 -0.818 50 0 in-vitro ABAARN O=S1(=O)CC[C@@H](O)C1 3865985 171010489 /nfs/dbraw/zinc/01/04/89/171010489.db2.gz AMXKVIWWXBYXRS-SCSAIBSYSA-N 0 0 136.172 -0.834 50 0 in-vitro ABAARN CC(=O)C[C@H]([NH3+])C(=O)[O-] 3869605 171010527 /nfs/dbraw/zinc/01/05/27/171010527.db2.gz QUCHWTCTBHQQDU-BYPYZUCNSA-N 0 0 131.131 -0.623 50 0 in-vitro ABAARN O=C([O-])C[C@H]1C[NH2+]CCO1 4202804 171010763 /nfs/dbraw/zinc/01/07/63/171010763.db2.gz TWCXRVFSIAWFMA-YFKPBYRVSA-N 0 0 145.158 -0.551 50 0 in-vitro ABAARN [NH3+]C1(C(=O)[O-])CCC1 3995578 171010768 /nfs/dbraw/zinc/01/07/68/171010768.db2.gz FVTVMQPGKVHSEY-UHFFFAOYSA-N 0 0 115.132 -0.048 50 0 in-vitro ABAARN O=C([O-])C[C@@H]1C[NH2+]CCO1 4202803 171010902 /nfs/dbraw/zinc/01/09/02/171010902.db2.gz TWCXRVFSIAWFMA-RXMQYKEDSA-N 0 0 145.158 -0.551 50 0 in-vitro ABAARN O=c1c2ccccc2nnn1CCO 4109915 171010981 /nfs/dbraw/zinc/01/09/81/171010981.db2.gz OENHVTAMUAZEKH-UHFFFAOYSA-N 0 0 191.190 -0.216 50 0 ABAARN CC1(C)OC(=O)NN[C@]1(C)O 4142318 171011103 /nfs/dbraw/zinc/01/11/03/171011103.db2.gz BWEZVNDVCQWBHA-ZCFIWIBFSA-N 0 0 160.173 -0.282 50 0 ABAARN NC(=S)NC(N)=S 4018161 171011216 /nfs/dbraw/zinc/01/12/16/171011216.db2.gz JIRRNZWTWJGJCT-UHFFFAOYSA-N 0 0 135.217 -0.937 50 0 ABAARN NC(=S)CN1CCCC1=O 4170726 171011360 /nfs/dbraw/zinc/01/13/60/171011360.db2.gz XKTLQMLVNPHALN-UHFFFAOYSA-N 0 0 158.226 -0.105 50 0 ABAARN O=C1CC[C@@H](CO)N1 4202249 171011390 /nfs/dbraw/zinc/01/13/90/171011390.db2.gz HOBJEFOCIRXQKH-BYPYZUCNSA-N 0 0 115.132 -0.743 50 0 in-vitro ABAARN O=C([O-])[C@]12C[C@H]1CC[NH2+]2 4243450 171011604 /nfs/dbraw/zinc/01/16/04/171011604.db2.gz CLPZNYCYBYIODB-XINAWCOVSA-N 0 0 127.143 -0.177 50 0 ABAARN O=C1NC(=O)N2CCC[C@@H]12 4219217 171012098 /nfs/dbraw/zinc/01/20/98/171012098.db2.gz CLHGAFMJSNFVRM-BYPYZUCNSA-N 0 0 140.142 -0.299 50 0 in-vitro ABAARN CCS(N)(=O)=O 4255681 171012432 /nfs/dbraw/zinc/01/24/32/171012432.db2.gz ZCRZCMUDOWDGOB-UHFFFAOYSA-N 0 0 109.150 -0.705 50 0 in-vitro ABAARN O=S1(=O)CCCCN1 4362891 171012944 /nfs/dbraw/zinc/01/29/44/171012944.db2.gz DNGMYXZLJGHHOM-UHFFFAOYSA-N 0 0 135.188 -0.300 50 0 in-vitro ABAARN COC(=O)[C@@H]1CCCNC1=O 4342474 171013056 /nfs/dbraw/zinc/01/30/56/171013056.db2.gz BLSIWVNWHCXOCL-RXMQYKEDSA-N 0 0 157.169 -0.314 50 0 ABAARN COC(=O)[C@H]1CCCNC1=O 4342475 171013199 /nfs/dbraw/zinc/01/31/99/171013199.db2.gz BLSIWVNWHCXOCL-YFKPBYRVSA-N 0 0 157.169 -0.314 50 0 ABAARN NC(=O)c1nscc1N 4344037 171013312 /nfs/dbraw/zinc/01/33/12/171013312.db2.gz UOMSIZYOTADNJO-UHFFFAOYSA-N 0 0 143.171 -0.176 50 0 ABAARN CC1(C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O1 4556520 171013713 /nfs/dbraw/zinc/01/37/13/171013713.db2.gz JAUQZVBVVJJRKM-VZFHVOOUSA-N 0 0 190.195 -0.784 50 0 ABAARN NC1=CC(=O)N=N1 4582838 171013802 /nfs/dbraw/zinc/01/38/02/171013802.db2.gz ACOIYJJFAXRSHM-UHFFFAOYSA-N 0 0 97.077 -0.221 50 0 ABAARN Cn1c(=O)cc(O)[nH]c1=S 4739714 171013919 /nfs/dbraw/zinc/01/39/19/171013919.db2.gz DLMPJSWFKZILOI-UHFFFAOYSA-N 0 0 158.182 -0.750 50 0 ABAARN NC(=S)C(N)=S 4695122 171013973 /nfs/dbraw/zinc/01/39/73/171013973.db2.gz OAEGRYMCJYIXQT-UHFFFAOYSA-N 0 0 120.202 -0.441 50 0 ABAARN CC1(C)OC(=O)N(N)[C@]1(C)O 4698094 171014068 /nfs/dbraw/zinc/01/40/68/171014068.db2.gz KJDRYGXZOJIJQW-ZCFIWIBFSA-N 0 0 160.173 -0.201 50 0 ABAARN O=c1[nH]c(=O)c2c(nc3n2CCC3)[nH]1 4629800 171014147 /nfs/dbraw/zinc/01/41/47/171014147.db2.gz PMRWDZTYSLSUPT-UHFFFAOYSA-N 0 0 192.178 -0.641 50 0 ABAARN [NH3+]CC(=O)[O-] 4658552 171014207 /nfs/dbraw/zinc/01/42/07/171014207.db2.gz DHMQDGOQFOQNFH-UHFFFAOYSA-N 0 0 75.067 -0.970 50 0 endogenous,fda ABAARN CC1(C)OC(=O)N(N)[C@@]1(C)O 4698095 171014209 /nfs/dbraw/zinc/01/42/09/171014209.db2.gz KJDRYGXZOJIJQW-LURJTMIESA-N 0 0 160.173 -0.201 50 0 ABAARN CCOC(=O)C[C@@H]([NH3+])C(=O)[O-] 4557437 171014212 /nfs/dbraw/zinc/01/42/12/171014212.db2.gz KALSWOYBXAHEKF-SCSAIBSYSA-N 0 0 161.157 -0.649 50 0 ABAARN NC(=S)NC(=O)C1=COCCO1 4899003 171014828 /nfs/dbraw/zinc/01/48/28/171014828.db2.gz PFQJIHPJTWYUHS-UHFFFAOYSA-N 0 0 188.208 -0.766 50 0 ABAARN O=C1O[C@@H]2C=CO[C@H](CO)[C@@H]2O1 4977413 171015028 /nfs/dbraw/zinc/01/50/28/171015028.db2.gz WFLPBXPPOHMBIT-HSUXUTPPSA-N 0 0 172.136 -0.205 50 0 ABAARN O=C1C=NC(=O)NC1 5116975 171015701 /nfs/dbraw/zinc/01/57/01/171015701.db2.gz QIPKQEKUQASMNI-UHFFFAOYSA-N 0 0 112.088 -0.525 50 0 ABAARN OC(O)C(F)(F)F 5086661 171015723 /nfs/dbraw/zinc/01/57/23/171015723.db2.gz VGJWVEYTYIBXIA-UHFFFAOYSA-N 0 0 116.038 -0.141 50 0 in-vitro ABAARN O=[N+]([O-])OCCO[N+](=O)[O-] 5178846 171015862 /nfs/dbraw/zinc/01/58/62/171015862.db2.gz UQXKXGWGFRWILX-UHFFFAOYSA-N 0 0 152.062 -0.597 50 0 ABAARN O=C([O-])C1(O)CC[NH2+]CC1 5282918 171016072 /nfs/dbraw/zinc/01/60/72/171016072.db2.gz FKKPSFIMIQSISK-UHFFFAOYSA-N 0 0 145.158 -0.815 50 0 in-vitro ABAARN CN(C)C1=NC(=O)C(CCO)C(=O)N1 5199761 171016141 /nfs/dbraw/zinc/01/61/41/171016141.db2.gz FFTMTZBGMDNGRF-UHFFFAOYSA-N 0 0 199.210 -0.511 50 0 ABAARN COC(=O)[C@@H]1CCOC1=O 5352364 171016296 /nfs/dbraw/zinc/01/62/96/171016296.db2.gz KBFOCDFPJBIMBD-BYPYZUCNSA-N 0 0 144.126 -0.278 50 0 ABAARN OC/C=C\CO 5225095 171016374 /nfs/dbraw/zinc/01/63/74/171016374.db2.gz ORTVZLZNOYNASJ-UPHRSURJSA-N 0 0 88.106 -0.473 50 0 in-vitro ABAARN CS(C)=O 5224188 171016633 /nfs/dbraw/zinc/01/66/33/171016633.db2.gz IAZDPXIOMUYVGZ-UHFFFAOYSA-N 0 0 78.136 -0.005 50 0 fda ABAARN NC(=S)N1CCOCC1 5600073 171017218 /nfs/dbraw/zinc/01/72/18/171017218.db2.gz GSLBUBZXFUYMSW-UHFFFAOYSA-N 0 0 146.215 -0.438 50 0 in-vitro ABAARN O=S1(=O)CC[C@@H](CO)C1 5612899 171017533 /nfs/dbraw/zinc/01/75/33/171017533.db2.gz PJKMZHYNDJRIHG-YFKPBYRVSA-N 0 0 150.199 -0.587 50 0 in-vitro ABAARN O=c1[nH]ncc(NCCO)c1Cl 5728805 171018090 /nfs/dbraw/zinc/01/80/90/171018090.db2.gz NPIGLJSFSMFETM-UHFFFAOYSA-N 0 0 189.602 -0.173 50 0 ABAARN C[C@@H]1CNC(=S)N1 5763779 171018205 /nfs/dbraw/zinc/01/82/05/171018205.db2.gz NGZJXCFNBVJLQN-GSVOUGTGSA-N 0 0 116.189 -0.147 50 0 in-vitro ABAARN CCn1c(=O)cc(O)[nH]c1=S 5708665 171018423 /nfs/dbraw/zinc/01/84/23/171018423.db2.gz ZQASVWKPXDLOLQ-UHFFFAOYSA-N 0 0 172.209 -0.360 50 0 ABAARN O=c1[nH][nH]c(=O)n1-c1ccccc1 6116826 171019520 /nfs/dbraw/zinc/01/95/20/171019520.db2.gz GOSUFRDROXZXLN-UHFFFAOYSA-N 0 0 177.163 -0.146 50 0 in-vitro ABAARN COC(=O)[C@H]1CCOC1=O 6385015 171019737 /nfs/dbraw/zinc/01/97/37/171019737.db2.gz KBFOCDFPJBIMBD-SCSAIBSYSA-N 0 0 144.126 -0.278 50 0 ABAARN O=c1nccc(NO)[nH]1 6119095 171019743 /nfs/dbraw/zinc/01/97/43/171019743.db2.gz OSHIQPFXKULOPB-UHFFFAOYSA-N 0 0 127.103 -0.429 50 0 in-vitro ABAARN [O-][n+]1cccnc1 6119154 171019892 /nfs/dbraw/zinc/01/98/92/171019892.db2.gz OQZGLXOADHKTDN-UHFFFAOYSA-N 0 0 96.089 -0.285 50 0 ABAARN NC(=O)c1cc(O)cc(C(N)=O)c1 6091322 171020011 /nfs/dbraw/zinc/02/00/11/171020011.db2.gz DAKUZVFMMZMWMT-UHFFFAOYSA-N 0 0 180.163 -0.410 50 0 ABAARN OC[C@@H]1COCCO1 6718467 171020261 /nfs/dbraw/zinc/02/02/61/171020261.db2.gz CMEPUAROFJSGJN-RXMQYKEDSA-N 0 0 118.132 -0.606 50 0 in-vitro ABAARN NC(=O)c1ccc(NC(=O)CO)cc1 6584770 171020270 /nfs/dbraw/zinc/02/02/70/171020270.db2.gz BRIDBKZNVPAXRH-UHFFFAOYSA-N 0 0 194.190 -0.284 50 0 ABAARN C[C@H]1CNC(=O)NC1=O 6481415 171020320 /nfs/dbraw/zinc/02/03/20/171020320.db2.gz NBAKTGXDIBVZOO-VKHMYHEASA-N 0 0 128.131 -0.538 50 0 endogenous,in-man ABAARN O=c1[nH]nc2n1CCCC2 6724938 171020350 /nfs/dbraw/zinc/02/03/50/171020350.db2.gz VNJXPEWQUVGHKM-UHFFFAOYSA-N 0 0 139.158 -0.092 50 0 in-vitro ABAARN Cn1nccc1C(=O)N1CCOCC1 6741311 171020358 /nfs/dbraw/zinc/02/03/58/171020358.db2.gz DQGJUEWCPMAVLY-UHFFFAOYSA-N 0 0 195.222 -0.108 50 0 ABAARN O=C([O-])C[C@@H]1C[C@@H](O)C[NH2+]1 6613659 171020381 /nfs/dbraw/zinc/02/03/81/171020381.db2.gz HEUWVFJLYQNYMK-CRCLSJGQSA-N 0 0 145.158 -0.816 50 0 ABAARN NC(=O)c1cc(CO)on1 6658124 171020456 /nfs/dbraw/zinc/02/04/56/171020456.db2.gz CACIAMRXJXVWNS-UHFFFAOYSA-N 0 0 142.114 -0.734 50 0 ABAARN C[C@@H]1CNC(=O)NC1=O 6437922 171020536 /nfs/dbraw/zinc/02/05/36/171020536.db2.gz NBAKTGXDIBVZOO-GSVOUGTGSA-N 0 0 128.131 -0.538 50 0 endogenous,in-man ABAARN O=C([O-])C[C@@H]1C[C@H](O)C[NH2+]1 6613633 171020836 /nfs/dbraw/zinc/02/08/36/171020836.db2.gz HEUWVFJLYQNYMK-WHFBIAKZSA-N 0 0 145.158 -0.816 50 0 ABAARN CCCS(N)(=O)=O 6891138 171020915 /nfs/dbraw/zinc/02/09/15/171020915.db2.gz DROIHSMGGKKIJT-UHFFFAOYSA-N 0 0 123.177 -0.315 50 0 in-vitro ABAARN Nc1ccc2c(=O)[nH][nH]c(=O)c2c1 8581462 171021082 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/nfs/dbraw/zinc/02/63/36/171026336.db2.gz QCVCCWSPZIUXEA-BYPYZUCNSA-N 0 0 130.191 -0.155 50 0 in-vitro ABAARN O=S1(=O)CCCN1 12506043 171026381 /nfs/dbraw/zinc/02/63/81/171026381.db2.gz XGYCWCIGCYGQFU-UHFFFAOYSA-N 0 0 121.161 -0.691 50 0 ABAARN NC(=O)c1ccc(=O)[nH]c1[O-] 12958594 171026467 /nfs/dbraw/zinc/02/64/67/171026467.db2.gz UYYJYLJAFBVFJW-UHFFFAOYSA-N 0 0 154.125 -0.821 50 0 ABAARN COC(=O)[C@H]1CN1 12650100 171026511 /nfs/dbraw/zinc/02/65/11/171026511.db2.gz ZWCVDRJTYFIPIV-GSVOUGTGSA-N 0 0 101.105 -0.869 50 0 in-vitro ABAARN [NH3+]C12CC(C(=O)[O-])(C1)C2 12506690 171026647 /nfs/dbraw/zinc/02/66/47/171026647.db2.gz KISLXTLDZXDHNN-UHFFFAOYSA-N 0 0 127.143 -0.048 50 0 ABAARN C[NH+]1CCC(O)(C(=O)[O-])CC1 13483728 171026978 /nfs/dbraw/zinc/02/69/78/171026978.db2.gz NNNBLIQDYVJBFR-UHFFFAOYSA-N 0 0 159.185 -0.472 50 0 in-vitro ABAARN COC(=O)[C@H]1CCN1 13375222 171027092 /nfs/dbraw/zinc/02/70/92/171027092.db2.gz CHNOQXRIMCFHKZ-SCSAIBSYSA-N 0 0 115.132 -0.479 50 0 in-vitro ABAARN O=C1NC(=O)[C@@H]2C[C@H]12 13401200 171027202 /nfs/dbraw/zinc/02/72/02/171027202.db2.gz UHQOPDGATRGDDD-WSOKHJQSSA-N 0 0 111.100 -0.721 50 0 in-vitro ABAARN O=c1[nH]c(=O)c2ncccc2[nH]1 13516895 171027398 /nfs/dbraw/zinc/02/73/98/171027398.db2.gz BJLUORNGPCXNHM-UHFFFAOYSA-N 0 0 163.136 -0.389 50 0 in-vitro ABAARN [NH3+]CC(=O)CCCC(=O)[O-] 13514867 171027460 /nfs/dbraw/zinc/02/74/60/171027460.db2.gz WQPBAGVCYBGCCF-UHFFFAOYSA-N 0 0 145.158 -0.231 50 0 ABAARN [NH3+]CC1(C(=O)[O-])CC1 13643110 171028056 /nfs/dbraw/zinc/02/80/56/171028056.db2.gz MJQJJFZHAQFTDZ-UHFFFAOYSA-N 0 0 115.132 -0.190 50 0 in-vitro ABAARN O=C1NC(=O)[C@@H]2C=CC=C[C@@H]2N1 13893579 171028082 /nfs/dbraw/zinc/02/80/82/171028082.db2.gz KHMRRJRXQSVANR-RITPCOANSA-N 0 0 164.164 -0.063 50 0 ABAARN O=C1NC(=O)[C@H]2C=CC=C[C@H]2N1 13893570 171028135 /nfs/dbraw/zinc/02/81/35/171028135.db2.gz KHMRRJRXQSVANR-NTSWFWBYSA-N 0 0 164.164 -0.063 50 0 ABAARN O=C1NC(=O)[C@H]2C=CC=C[C@@H]2N1 13893573 171028442 /nfs/dbraw/zinc/02/84/42/171028442.db2.gz KHMRRJRXQSVANR-WDSKDSINSA-N 0 0 164.164 -0.063 50 0 ABAARN O=C1NC(=O)[C@@H]2C=CC=C[C@H]2N1 13893576 171028464 /nfs/dbraw/zinc/02/84/64/171028464.db2.gz KHMRRJRXQSVANR-PHDIDXHHSA-N 0 0 164.164 -0.063 50 0 ABAARN NC(=O)c1nc(F)c[nH]c1=O 13915654 171028481 /nfs/dbraw/zinc/02/84/81/171028481.db2.gz ZCGNOVWYSGBHAU-UHFFFAOYSA-N 0 0 157.104 -0.580 50 0 investigational ABAARN CN(C)c1ncc2ncc(=O)[nH]c2n1 14982713 171028764 /nfs/dbraw/zinc/02/87/64/171028764.db2.gz AYLVPWPWEXQCAJ-UHFFFAOYSA-N 0 0 191.194 -0.221 50 0 ABAARN O=S1(=O)NCCCCN1 15042520 171028793 /nfs/dbraw/zinc/02/87/93/171028793.db2.gz MYWRJJUXVSAKTB-UHFFFAOYSA-N 0 0 150.203 -0.796 50 0 in-vitro ABAARN NC(=O)c1cnc2sccn2c1=O 15085640 171029082 /nfs/dbraw/zinc/02/90/82/171029082.db2.gz GBBQGNZTAXSGGH-UHFFFAOYSA-N 0 0 195.203 -0.145 50 0 ABAARN O=C([O-])C[C@H]1COCC[NH2+]1 15446586 171029400 /nfs/dbraw/zinc/02/94/00/171029400.db2.gz FOXWWHUTFBNJFX-YFKPBYRVSA-N 0 0 145.158 -0.551 50 0 in-vitro 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XWHJUQGCJOPMRW-UHFFFAOYSA-N 0 0 144.159 -0.781 50 0 in-vitro ABAARN NC(=O)c1csc(N)n1 17005372 171031430 /nfs/dbraw/zinc/03/14/30/171031430.db2.gz YSNYFPFEBBRSHS-UHFFFAOYSA-N 0 0 143.171 -0.176 50 0 in-vitro ABAARN CN(C)c1n[nH]c(N)n1 17024975 171031541 /nfs/dbraw/zinc/03/15/41/171031541.db2.gz OVDHAUNGTBVFIQ-UHFFFAOYSA-N 0 0 127.151 -0.547 50 0 in-vitro ABAARN NC(=O)c1ccc[nH]c1=O 17355108 171031804 /nfs/dbraw/zinc/03/18/04/171031804.db2.gz PQCVYHSKABCYON-UHFFFAOYSA-N 0 0 138.126 -0.526 50 0 ABAARN COC(=O)c1[nH]cnc1N 17419483 171032259 /nfs/dbraw/zinc/03/22/59/171032259.db2.gz DESDXDWZSJRLDB-UHFFFAOYSA-N 0 0 141.130 -0.222 50 0 in-vitro ABAARN O=C1NC(=O)[C@@H]2CC[C@H]12 18143092 171032734 /nfs/dbraw/zinc/03/27/34/171032734.db2.gz WXTZWJOCJKKBJR-ZXZARUISSA-N 0 0 125.127 -0.331 50 0 ABAARN OCCSc1nc[nH]n1 18039855 171032974 /nfs/dbraw/zinc/03/29/74/171032974.db2.gz AAUDDEVGIAWLCV-UHFFFAOYSA-N 0 0 145.187 -0.111 50 0 ABAARN CN1CCO[C@@H](CCO)C1 19091126 171033379 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/nfs/dbraw/zinc/93/16/30/342931630.db2.gz JGRUAIOTVLKHQX-MRVPVSSYSA-N 0 0 191.296 -0.222 50 0 ABAARN Cc1cc(=O)n(CCO)c(N)n1 231551 342931995 /nfs/dbraw/zinc/93/19/95/342931995.db2.gz JDZQNYOQTGSCLU-UHFFFAOYSA-N 0 0 169.184 -0.874 50 0 ABAARN Cc1c(C=O)c(=O)n(C)c(=O)n1C 268050 342932355 /nfs/dbraw/zinc/93/23/55/342932355.db2.gz VNXFLIBHSUIVBO-UHFFFAOYSA-N 0 0 182.179 -0.795 50 0 ABAARN CN(C)c1nc2n(c(=O)n1)CCN2C 267525 342932401 /nfs/dbraw/zinc/93/24/01/342932401.db2.gz UQDMUKXLGKQOSE-UHFFFAOYSA-N 0 0 195.226 -0.846 50 0 ABAARN CN(C)c1nc2n(c(=O)n1)CCO2 270497 342932513 /nfs/dbraw/zinc/93/25/13/342932513.db2.gz CIPMVXYZLWSEDR-UHFFFAOYSA-N 0 0 182.183 -0.903 50 0 ABAARN Cc1[nH][nH]c(=O)c1CCO 264546 342932546 /nfs/dbraw/zinc/93/25/46/342932546.db2.gz DJBJHPDVWKRAJB-UHFFFAOYSA-N 0 0 142.158 -0.041 50 0 in-vitro ABAARN NC(=O)c1ccc(C(N)=O)cc1 280905 342932911 /nfs/dbraw/zinc/93/29/11/342932911.db2.gz MHSKRLJMQQNJNC-UHFFFAOYSA-N 0 0 164.164 -0.116 50 0 in-vitro ABAARN CC1(C)O[C@H](CO)[C@@H](CO)O1 281675 342932939 /nfs/dbraw/zinc/93/29/39/342932939.db2.gz INVRLGIKFANLFP-PHDIDXHHSA-N 0 0 162.185 -0.509 50 0 in-vitro ABAARN NC(=S)C(=S)N1CCOCC1 279477 342932946 /nfs/dbraw/zinc/93/29/46/342932946.db2.gz WHVYLXZCRIJQAC-UHFFFAOYSA-N 0 0 190.293 -0.068 50 0 ABAARN CC(C)Cn1c(N)cc(=O)n(C)c1=O 330399 342933188 /nfs/dbraw/zinc/93/31/88/342933188.db2.gz LWFXPSLZADQSSL-UHFFFAOYSA-N 0 0 197.238 -0.215 50 0 in-vitro ABAARN CC(=O)Nc1c[nH]c(=O)[nH]c1=O 320186 342933232 /nfs/dbraw/zinc/93/32/32/342933232.db2.gz QJZBKZCJXPJZED-UHFFFAOYSA-N 0 0 169.140 -0.978 50 0 ABAARN C[C@H](O)C(=O)N(C)C 330225 342933256 /nfs/dbraw/zinc/93/32/56/342933256.db2.gz YEBLAXBYYVCOLT-BYPYZUCNSA-N 0 0 117.148 -0.545 50 0 in-vitro ABAARN Cc1cc(=O)n(N)c(=S)[nH]1 334003 342934078 /nfs/dbraw/zinc/93/40/78/342934078.db2.gz QDBDPKWUCLBWQU-UHFFFAOYSA-N 0 0 157.198 -0.072 50 0 ABAARN CCn1c(NC)cc(=O)n(C)c1=O 339368 342934531 /nfs/dbraw/zinc/93/45/31/342934531.db2.gz LRZJTRMVLLHZBE-UHFFFAOYSA-N 0 0 183.211 -0.391 50 0 ABAARN C[C@H]1NC(=O)C2(CCCC2)NC1=O 347871 342934776 /nfs/dbraw/zinc/93/47/76/342934776.db2.gz LTRSPDHUDXWHRY-ZCFIWIBFSA-N 0 0 182.223 -0.066 50 0 ABAARN O=C([O-])CCC(=O)N1CC[NH2+]CC1 358623 342934892 /nfs/dbraw/zinc/93/48/92/342934892.db2.gz XBPFUNIGMQMISX-UHFFFAOYSA-N 0 0 186.211 -0.717 50 0 ABAARN C[C@H]1NC(=O)NC2NC(=O)N[C@H](C)C21 375261 342935127 /nfs/dbraw/zinc/93/51/27/342935127.db2.gz NCQXUQTTXWOALT-GQNXIQCSSA-N 0 0 198.226 -0.669 50 0 ABAARN NC(=O)c1nc2ncccn2n1 370711 342935309 /nfs/dbraw/zinc/93/53/09/342935309.db2.gz GJLRTRVLMPTJPR-UHFFFAOYSA-N 0 0 163.140 -0.777 50 0 ABAARN CCC(CO)(CO)CO 388288 342935607 /nfs/dbraw/zinc/93/56/07/342935607.db2.gz ZJCCRDAZUWHFQH-UHFFFAOYSA-N 0 0 134.175 -0.640 50 0 in-vitro ABAARN Cc1cc(C)n2c(=O)[n-][n+](C)c2n1 387699 342935697 /nfs/dbraw/zinc/93/56/97/342935697.db2.gz WQIDPOHXXOJMFR-UHFFFAOYSA-O 0 0 179.203 -0.124 50 0 ABAARN Cc1[nH]c(=O)[nH]c(=O)c1C 388411 342935986 /nfs/dbraw/zinc/93/59/86/342935986.db2.gz PZVLJGKJIMBYNP-UHFFFAOYSA-N 0 0 140.142 -0.320 50 0 in-vitro ABAARN CC1(C)O[C@@H]2C(=O)O[C@H](CO)[C@H]2O1 389814 342936288 /nfs/dbraw/zinc/93/62/88/342936288.db2.gz NHHKFJCWLPPNCN-PBXRRBTRSA-N 0 0 188.179 -0.576 50 0 biogenic,in-vitro ABAARN C[C@@H]1OC(=O)[C@@H](C)OC1=O 389771 342936313 /nfs/dbraw/zinc/93/63/13/342936313.db2.gz JJTUDXZGHPGLLC-ZXZARUISSA-N 0 0 144.126 -0.137 50 0 in-man ABAARN Cc1cc(N)c(=O)[nH]n1 391334 342936325 /nfs/dbraw/zinc/93/63/25/342936325.db2.gz CHXJEGAWOLOLIO-UHFFFAOYSA-N 0 0 125.131 -0.339 50 0 in-vitro ABAARN CO[C@@H]1OCCO[C@H]1OC 390910 342936326 /nfs/dbraw/zinc/93/63/26/342936326.db2.gz UOFNWHNRPMWMQL-PHDIDXHHSA-N 0 0 148.158 -0.022 50 0 ABAARN C[NH2+]CC(OC)OC 391196 342936364 /nfs/dbraw/zinc/93/63/64/342936364.db2.gz HUMIEJNVCICTPJ-UHFFFAOYSA-N 0 0 119.164 -0.175 50 0 in-vitro ABAARN CC[C@@H](O)C(=O)OC 393219 342936661 /nfs/dbraw/zinc/93/66/61/342936661.db2.gz DDMCDMDOHABRHD-SCSAIBSYSA-N 0 0 118.132 -0.070 50 0 in-vitro ABAARN CN1C(=O)NC(=O)C1(C)C 393448 342936668 /nfs/dbraw/zinc/93/66/68/342936668.db2.gz ZNYIPTYJBRGSSL-UHFFFAOYSA-N 0 0 142.158 -0.053 50 0 in-vitro ABAARN CC[C@H](O)C(=O)OC 393218 342936681 /nfs/dbraw/zinc/93/66/81/342936681.db2.gz DDMCDMDOHABRHD-BYPYZUCNSA-N 0 0 118.132 -0.070 50 0 in-vitro ABAARN C[C@H](O)[C@H](C)CO 393238 342936726 /nfs/dbraw/zinc/93/67/26/342936726.db2.gz GNBPEYCZELNJMS-UHNVWZDZSA-N 0 0 104.149 -0.004 50 0 ABAARN Cc1cc(NN)n2ncnc2n1 392775 342936798 /nfs/dbraw/zinc/93/67/98/342936798.db2.gz AMAXZVMYLDNQTL-UHFFFAOYSA-N 0 0 164.172 -0.282 50 0 ABAARN CNC(=O)c1cncc(C(=O)NC)c1 393524 342936812 /nfs/dbraw/zinc/93/68/12/342936812.db2.gz DZPPZHLHKVMFJW-UHFFFAOYSA-N 0 0 193.206 -0.199 50 0 ABAARN C[C@H](O)[C@@H](C)CO 393237 342936817 /nfs/dbraw/zinc/93/68/17/342936817.db2.gz GNBPEYCZELNJMS-WHFBIAKZSA-N 0 0 104.149 -0.004 50 0 ABAARN CN1CCN(C=O)CC1 394174 342936902 /nfs/dbraw/zinc/93/69/02/342936902.db2.gz JQTMGOLZSBTZMS-UHFFFAOYSA-N 0 0 128.175 -0.610 50 0 in-vivo ABAARN CC(C)[C@@H]1NC(=O)NC1=O 393726 342936958 /nfs/dbraw/zinc/93/69/58/342936958.db2.gz PBNUQCWZHRMSMS-BYPYZUCNSA-N 0 0 142.158 -0.150 50 0 biogenic,in-vitro ABAARN CN(C)c1ncnc(N)n1 394205 342937026 /nfs/dbraw/zinc/93/70/26/342937026.db2.gz MLIWWBOLVXREMI-UHFFFAOYSA-N 0 0 139.162 -0.480 50 0 in-vitro ABAARN OCC1(CO)CCCCO1 394055 342937037 /nfs/dbraw/zinc/93/70/37/342937037.db2.gz FZXBUTYKROASFB-UHFFFAOYSA-N 0 0 146.186 -0.090 50 0 ABAARN CCn1c(N)cc(=O)n(CC)c1=O 394471 342937144 /nfs/dbraw/zinc/93/71/44/342937144.db2.gz WPEWOBMDJKQYJK-UHFFFAOYSA-N 0 0 183.211 -0.368 50 0 in-vitro ABAARN CC(C)[C@H]1NC(=O)NC1=O 393727 342937182 /nfs/dbraw/zinc/93/71/82/342937182.db2.gz PBNUQCWZHRMSMS-SCSAIBSYSA-N 0 0 142.158 -0.150 50 0 biogenic,in-vitro ABAARN Cc1ncc(S(C)(=O)=O)c(=O)[nH]1 394091 342937213 /nfs/dbraw/zinc/93/72/13/342937213.db2.gz LOEFVJGHANFJTC-UHFFFAOYSA-N 0 0 188.208 -0.106 50 0 in-vitro ABAARN CC1(CO)COCOC1 394378 342937232 /nfs/dbraw/zinc/93/72/32/342937232.db2.gz XZDDZTGNCUMJHI-UHFFFAOYSA-N 0 0 132.159 -0.011 50 0 ABAARN Cc1c[nH]c(=O)nc1N 394712 342937502 /nfs/dbraw/zinc/93/75/02/342937502.db2.gz LRSASMSXMSNRBT-UHFFFAOYSA-N 0 0 125.131 -0.339 50 0 endogenous,in-man ABAARN C[C@H](CO)CCO 394780 342937512 /nfs/dbraw/zinc/93/75/12/342937512.db2.gz MWCBGWLCXSUTHK-YFKPBYRVSA-N 0 0 104.149 -0.003 50 0 in-vitro ABAARN CC(CC(N)=O)CC(N)=O 395122 342937527 /nfs/dbraw/zinc/93/75/27/342937527.db2.gz GEEJEZGBUIZQTQ-UHFFFAOYSA-N 0 0 144.174 -0.627 50 0 ABAARN CC[C@@](C)(O)N1CNC(=S)NC1 396722 342937756 /nfs/dbraw/zinc/93/77/56/342937756.db2.gz XXNXAVVVTBJDSW-SSDOTTSWSA-N 0 0 189.284 -0.200 50 0 ABAARN CC[C@](C)(O)N1CNC(=S)NC1 396721 342937802 /nfs/dbraw/zinc/93/78/02/342937802.db2.gz XXNXAVVVTBJDSW-ZETCQYMHSA-N 0 0 189.284 -0.200 50 0 ABAARN CCn1ccc(=O)[nH]c1=O 399538 342937875 /nfs/dbraw/zinc/93/78/75/342937875.db2.gz KPLDRYODCDLNHB-UHFFFAOYSA-N 0 0 140.142 -0.444 50 0 ABAARN OCC1(CO)CCCO1 397208 342937935 /nfs/dbraw/zinc/93/79/35/342937935.db2.gz DDUCSZMYPQLRNL-UHFFFAOYSA-N 0 0 132.159 -0.480 50 0 ABAARN CC(C)Cn1c(N)cc(=O)[nH]c1=O 399842 342938237 /nfs/dbraw/zinc/93/82/37/342938237.db2.gz QTAYOSNLQPIPFG-UHFFFAOYSA-N 0 0 183.211 -0.225 50 0 in-vitro ABAARN Cc1cn(C)c(=O)[nH]c1=O 403073 342938261 /nfs/dbraw/zinc/93/82/61/342938261.db2.gz GKMIDMKPBOUSBQ-UHFFFAOYSA-N 0 0 140.142 -0.618 50 0 in-vitro ABAARN CCn1c(N)cc(=O)[nH]c1=O 399854 342938347 /nfs/dbraw/zinc/93/83/47/342938347.db2.gz QHEMDIZENXAVRQ-UHFFFAOYSA-N 0 0 155.157 -0.861 50 0 ABAARN C[C@H](O)CO[C@H](C)CO 404384 342938549 /nfs/dbraw/zinc/93/85/49/342938549.db2.gz DUFKCOQISQKSAV-NTSWFWBYSA-N 0 0 134.175 -0.235 50 0 endogenous,in-man ABAARN C[C@H](O)CO[C@@H](C)CO 404383 342938612 /nfs/dbraw/zinc/93/86/12/342938612.db2.gz DUFKCOQISQKSAV-WDSKDSINSA-N 0 0 134.175 -0.235 50 0 endogenous,in-man ABAARN CCN1C(=O)CNC1=O 406543 342939007 /nfs/dbraw/zinc/93/90/07/342939007.db2.gz PVGKKACSLZHMQT-UHFFFAOYSA-N 0 0 128.131 -0.442 50 0 in-vitro ABAARN C[NH2+]CC1OCCO1 409249 342939188 /nfs/dbraw/zinc/93/91/88/342939188.db2.gz ZCCPVTVGEQLONB-UHFFFAOYSA-N 0 0 117.148 -0.421 50 0 in-vitro ABAARN [NH3+]CC(=O)Nc1ccncc1 408649 342939312 /nfs/dbraw/zinc/93/93/12/342939312.db2.gz URQQNABSHOYOPO-UHFFFAOYSA-N 0 0 151.169 -0.021 50 0 in-vitro ABAARN CNC(=O)C(C)C(=O)NC 408028 342939332 /nfs/dbraw/zinc/93/93/32/342939332.db2.gz PRMCBQFBVZGCIA-UHFFFAOYSA-N 0 0 144.174 -0.886 50 0 ABAARN C[C@H]1CC(=O)NC(=O)N1 410122 342939502 /nfs/dbraw/zinc/93/95/02/342939502.db2.gz XQLIRTZXJDEQAO-VKHMYHEASA-N 0 0 128.131 -0.396 50 0 in-vitro ABAARN COn1c(=O)c[n+]([O-])c2ccccc21 436946 342939637 /nfs/dbraw/zinc/93/96/37/342939637.db2.gz RJWZJVAEHHPMNI-UHFFFAOYSA-N 0 0 192.174 -0.307 50 0 ABAARN C[C@H](O)C(CO)[C@H](C)O 410292 342939649 /nfs/dbraw/zinc/93/96/49/342939649.db2.gz WPTUDAOQIXOMIQ-WHFBIAKZSA-N 0 0 134.175 -0.644 50 0 ABAARN CC1(C)[N-]c2c(N)cccc2[N+]1=O 439835 342939667 /nfs/dbraw/zinc/93/96/67/342939667.db2.gz DCOIWCKBHWONHY-UHFFFAOYSA-N 0 0 177.207 -0.373 50 0 ABAARN Cc1cc(C)n(-c2nncn2N)n1 440504 342939704 /nfs/dbraw/zinc/93/97/04/342939704.db2.gz ZEYWMRPXQKIMIK-UHFFFAOYSA-N 0 0 178.199 -0.206 50 0 ABAARN CN(C)c1cnnc(=O)[nH]1 500123 342939936 /nfs/dbraw/zinc/93/99/36/342939936.db2.gz WEHXASVMGNDSSZ-UHFFFAOYSA-N 0 0 140.146 -0.769 50 0 ABAARN Cc1nn2c(nc1=O)SC[C@]2(C)O 496246 342940037 /nfs/dbraw/zinc/94/00/37/342940037.db2.gz VXPNGSWKQDHVLP-ZETCQYMHSA-N 0 0 199.235 -0.283 50 0 ABAARN Cc1[nH]c(=O)[nH]c(=O)c1C=O 497338 342940069 /nfs/dbraw/zinc/94/00/69/342940069.db2.gz VOXFLZILKSTBGC-UHFFFAOYSA-N 0 0 154.125 -0.816 50 0 in-vitro ABAARN O=c1c(=O)n(O)c2ccccc2n1O 506453 342940375 /nfs/dbraw/zinc/94/03/75/342940375.db2.gz UOOBPWKQJFEXQO-UHFFFAOYSA-N 0 0 194.146 -0.362 50 0 ABAARN CN1C(=O)CNC(=O)c2c1ncn2C 518598 342940420 /nfs/dbraw/zinc/94/04/20/342940420.db2.gz UFQDANCKMBZYRC-UHFFFAOYSA-N 0 0 194.194 -0.874 50 0 biogenic ABAARN NC(=O)c1ccc2c(c1)no[n+]2[O-] 510205 342940427 /nfs/dbraw/zinc/94/04/27/342940427.db2.gz JEYNBLGZUIHEMV-UHFFFAOYSA-N 0 0 179.135 -0.440 50 0 ABAARN O=c1[nH]ncn2nccc12 501376 342940504 /nfs/dbraw/zinc/94/05/04/342940504.db2.gz DHQDPICNDWFEBQ-UHFFFAOYSA-N 0 0 136.114 -0.170 50 0 in-vitro ABAARN CCCN1C(=O)N(C)[C@H]2NC(=O)N[C@H]21 533521 342940675 /nfs/dbraw/zinc/94/06/75/342940675.db2.gz NRDOJDNBWCJYHJ-RITPCOANSA-N 0 0 198.226 -0.271 50 0 ABAARN CC1(C)NC(=O)N(CCO)C1=O 545640 342940676 /nfs/dbraw/zinc/94/06/76/342940676.db2.gz PYVLZVPALRXDIK-UHFFFAOYSA-N 0 0 172.184 -0.691 50 0 ABAARN CCCN1C(=O)N(C)[C@@H]2NC(=O)N[C@@H]21 533520 342940735 /nfs/dbraw/zinc/94/07/35/342940735.db2.gz NRDOJDNBWCJYHJ-NTSWFWBYSA-N 0 0 198.226 -0.271 50 0 ABAARN CCCN1C(=O)N(C)[C@@H]2NC(=O)N[C@H]21 533522 342940787 /nfs/dbraw/zinc/94/07/87/342940787.db2.gz NRDOJDNBWCJYHJ-WDSKDSINSA-N 0 0 198.226 -0.271 50 0 ABAARN C[C@H](O)[C@@H]1NC(=S)N(C)C1=O 525657 342940797 /nfs/dbraw/zinc/94/07/97/342940797.db2.gz NPKGNZLCSOITLN-IMJSIDKUSA-N 0 0 174.225 -0.918 50 0 biogenic ABAARN CC1(C)OCC(CO)(CO)CO1 528819 342940858 /nfs/dbraw/zinc/94/08/58/342940858.db2.gz RECJHOHNSXVBQN-UHFFFAOYSA-N 0 0 176.212 -0.260 50 0 ABAARN C[C@H](O)[C@H]1NC(=S)N(C)C1=O 525659 342940882 /nfs/dbraw/zinc/94/08/82/342940882.db2.gz NPKGNZLCSOITLN-IUYQGCFVSA-N 0 0 174.225 -0.918 50 0 biogenic ABAARN NC(=O)c1ccc2no[n+]([O-])c2c1 520026 342940885 /nfs/dbraw/zinc/94/08/85/342940885.db2.gz RSDUWLCEDYAVER-UHFFFAOYSA-N 0 0 179.135 -0.440 50 0 ABAARN C[C@H]1C[C@H](NC(N)=O)NC(=O)N1 519572 342940902 /nfs/dbraw/zinc/94/09/02/342940902.db2.gz CZAUMIGWDFREBR-IUYQGCFVSA-N 0 0 172.188 -0.928 50 0 ABAARN [O-][n+]1ccccc1CCO 525427 342940906 /nfs/dbraw/zinc/94/09/06/342940906.db2.gz DNLHXYAXOACXKW-UHFFFAOYSA-N 0 0 139.154 -0.145 50 0 biogenic ABAARN Cc1ncc(CO)c(N)n1 895559 342941494 /nfs/dbraw/zinc/94/14/94/342941494.db2.gz VUTBELPREDJDDH-UHFFFAOYSA-N 0 0 139.158 -0.140 50 0 in-vivo,metabolite ABAARN Cc1nc2c(=O)n(C)c(=O)[nH]c2n1C 828284 342941523 /nfs/dbraw/zinc/94/15/23/342941523.db2.gz DQPSWAZGLXRDIE-UHFFFAOYSA-N 0 0 194.194 -0.731 50 0 ABAARN C[NH+](C)CC(=O)[O-] 895466 342941658 /nfs/dbraw/zinc/94/16/58/342941658.db2.gz FFDGPVCHZBVARC-UHFFFAOYSA-N 0 0 103.121 -0.367 50 0 endogenous,in-man ABAARN CC[C@@H]([NH3+])C(=O)[O-] 901329 342941972 /nfs/dbraw/zinc/94/19/72/342941972.db2.gz QWCKQJZIFLGMSD-GSVOUGTGSA-N 0 0 103.121 -0.192 50 0 endogenous,in-man ABAARN CCN1C(=O)C=CC1=O 901367 342942029 /nfs/dbraw/zinc/94/20/29/342942029.db2.gz HDFGOPSGAURCEO-UHFFFAOYSA-N 0 0 125.127 -0.069 50 0 in-vivo ABAARN CN(C)C=O 901648 342942118 /nfs/dbraw/zinc/94/21/18/342942118.db2.gz ZMXDDKWLCZADIW-UHFFFAOYSA-N 0 0 73.095 -0.296 50 0 in-man,metabolite ABAARN CC[C@H]([NH3+])C(=O)[O-] 901351 342942125 /nfs/dbraw/zinc/94/21/25/342942125.db2.gz QWCKQJZIFLGMSD-VKHMYHEASA-N 0 0 103.121 -0.192 50 0 endogenous,world ABAARN C[C@H](O)[C@H](C)O 901619 342942136 /nfs/dbraw/zinc/94/21/36/342942136.db2.gz OWBTYPJTUOEWEK-IMJSIDKUSA-N 0 0 90.122 -0.252 50 0 endogenous,in-man ABAARN [O-][n+]1ccncc1 967393 342942325 /nfs/dbraw/zinc/94/23/25/342942325.db2.gz RUIZBQQGWNBRFH-UHFFFAOYSA-N 0 0 96.089 -0.285 50 0 in-vitro ABAARN CNC(=O)c1ncn(C(=O)OC)c1N 1020624 342942775 /nfs/dbraw/zinc/94/27/75/342942775.db2.gz JUHNVFHKVWLREP-UHFFFAOYSA-N 0 0 198.182 -0.561 50 0 ABAARN CC1(C)O[C@@H]2CS(=O)(=O)C[C@H]2O1 1001656 342942789 /nfs/dbraw/zinc/94/27/89/342942789.db2.gz AUVAYKUAZKEFGY-PHDIDXHHSA-N 0 0 192.236 -0.065 50 0 ABAARN C[C@H](O)c1cn(-c2nonc2N)nn1 1056249 342943036 /nfs/dbraw/zinc/94/30/36/342943036.db2.gz HMFQNCDFAMDXHZ-VKHMYHEASA-N 0 0 196.170 -0.714 50 0 ABAARN CN(C)S(=O)(=O)N(C)C 1043136 342943077 /nfs/dbraw/zinc/94/30/77/342943077.db2.gz WIOVVBRSQYYSMV-UHFFFAOYSA-N 0 0 152.219 -0.646 50 0 in-vitro ABAARN Cc1nnc(C)n1N 1049738 342943186 /nfs/dbraw/zinc/94/31/86/342943186.db2.gz MIIKMZAVLKMOFM-UHFFFAOYSA-N 0 0 112.136 -0.391 50 0 in-vitro ABAARN CC1(C)O[C@H]2C(=O)O[C@H](CO)[C@H]2O1 1081162 342943600 /nfs/dbraw/zinc/94/36/00/342943600.db2.gz NHHKFJCWLPPNCN-HSUXUTPPSA-N 0 0 188.179 -0.576 50 0 in-vitro ABAARN CCN1C(=O)C[C@H](OC(C)=O)C1=O 1237976 342944010 /nfs/dbraw/zinc/94/40/10/342944010.db2.gz HZEZMHBZGUGIIB-LURJTMIESA-N 0 0 185.179 -0.303 50 0 ABAARN Cc1cc(=O)n(C2=[NH+]CCCN2)[n-]1 1384680 342944347 /nfs/dbraw/zinc/94/43/47/342944347.db2.gz YJJHJQMFEZSRPX-UHFFFAOYSA-N 0 0 180.211 -0.056 50 0 ABAARN CN(C)c1nnnn1-c1ncccn1 1389274 342944404 /nfs/dbraw/zinc/94/44/04/342944404.db2.gz SFLLRAWZZMEGLR-UHFFFAOYSA-N 0 0 191.198 -0.482 50 0 ABAARN COC(=O)c1c(C(N)=O)noc1C 1383437 342944435 /nfs/dbraw/zinc/94/44/35/342944435.db2.gz XWASWMYYDMKJAV-UHFFFAOYSA-N 0 0 184.151 -0.131 50 0 ABAARN [O-][n+]1ccn(O)c1 1387005 342944506 /nfs/dbraw/zinc/94/45/06/342944506.db2.gz RYPGITDSPOPEKC-UHFFFAOYSA-N 0 0 100.077 -0.641 50 0 ABAARN CCC(=O)Nc1nnn(C)n1 1311999 342944574 /nfs/dbraw/zinc/94/45/74/342944574.db2.gz DEEIXPLFXBUOKA-UHFFFAOYSA-N 0 0 155.161 -0.441 50 0 ABAARN C[C@H](C(N)=O)n1cncn1 1401111 342944802 /nfs/dbraw/zinc/94/48/02/342944802.db2.gz IGHKIJOLIYQKOO-SCSAIBSYSA-N 0 0 140.146 -0.676 50 0 ABAARN CN1CCN(c2nnc(N)s2)CC1 1418510 342944809 /nfs/dbraw/zinc/94/48/09/342944809.db2.gz RIHRWRZTPNBBAS-UHFFFAOYSA-N 0 0 199.283 -0.128 50 0 ABAARN NC(=S)Cn1cncn1 1396537 342944835 /nfs/dbraw/zinc/94/48/35/342944835.db2.gz WNKQHNJCTOJEKP-UHFFFAOYSA-N 0 0 142.187 -0.436 50 0 ABAARN CN(C)c1nnc(CC(N)=O)o1 1399820 342944872 /nfs/dbraw/zinc/94/48/72/342944872.db2.gz HDEQIAIATNSKKC-UHFFFAOYSA-N 0 0 170.172 -0.837 50 0 ABAARN Cc1cc(=O)n2c(n1)SCC(=O)N2 1407253 342944882 /nfs/dbraw/zinc/94/48/82/342944882.db2.gz XCYRWDNHVSFLIG-UHFFFAOYSA-N 0 0 197.219 -0.272 50 0 ABAARN CC(=O)Nc1cc2ncnn2c(N)n1 1418563 342944900 /nfs/dbraw/zinc/94/49/00/342944900.db2.gz CQSYEWUDDWDJHS-UHFFFAOYSA-N 0 0 192.182 -0.335 50 0 ABAARN CNC(=O)c1nnn(C)c1SC 1417952 342945031 /nfs/dbraw/zinc/94/50/31/342945031.db2.gz MHFGTPSLGIPZES-UHFFFAOYSA-N 0 0 186.240 -0.103 50 0 ABAARN CNC(=O)c1nnn(C)c1OC 1417945 342945034 /nfs/dbraw/zinc/94/50/34/342945034.db2.gz IXYKSYMIQARCET-UHFFFAOYSA-N 0 0 170.172 -0.817 50 0 ABAARN NC(=S)CC(=O)N1CCOCC1 1410101 342945039 /nfs/dbraw/zinc/94/50/39/342945039.db2.gz WNKGERRTWOSDEM-UHFFFAOYSA-N 0 0 188.252 -0.479 50 0 in-vitro ABAARN CNC(=O)c1nnsc1N(C)C 1416942 342945057 /nfs/dbraw/zinc/94/50/57/342945057.db2.gz CUAWQSAFOZLLPB-UHFFFAOYSA-N 0 0 186.240 -0.036 50 0 ABAARN CC(C)[C@@H]([NH3+])C(=O)NCC(=O)[O-] 1569724 342948145 /nfs/dbraw/zinc/94/81/45/342948145.db2.gz IOUPEELXVYPCPG-ZCFIWIBFSA-N 0 0 174.200 -0.830 50 0 endogenous,in-man ABAARN CC(C)[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] 1575503 342948334 /nfs/dbraw/zinc/94/83/34/342948334.db2.gz LIWMQSWFLXEGMA-RITPCOANSA-N 0 0 188.227 -0.441 50 0 endogenous,in-man ABAARN CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)[O-] 1575508 342948514 /nfs/dbraw/zinc/94/85/14/342948514.db2.gz KGVHCTWYMPWEGN-FSPLSTOPSA-N 0 0 188.227 -0.439 50 0 endogenous,in-man ABAARN CC(C)[C@@H](NC(=O)CC[NH3+])C(=O)[O-] 1575562 342948527 /nfs/dbraw/zinc/94/85/27/342948527.db2.gz DVIZUEAPVZZYCO-SSDOTTSWSA-N 0 0 188.227 -0.439 50 0 ABAARN CC(C)[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-] 1575506 342948546 /nfs/dbraw/zinc/94/85/46/342948546.db2.gz LIWMQSWFLXEGMA-NTSWFWBYSA-N 0 0 188.227 -0.441 50 0 endogenous,in-man ABAARN CC(C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-] 1578617 342948743 /nfs/dbraw/zinc/94/87/43/342948743.db2.gz HSRXSKHRSXRCFC-WDSKDSINSA-N 0 0 188.227 -0.441 50 0 endogenous,in-man ABAARN Cc1c(O)c(=O)ccn1CCO 1582459 342949330 /nfs/dbraw/zinc/94/93/30/342949330.db2.gz ZJDRWNJIMXVJQG-UHFFFAOYSA-N 0 0 169.180 -0.145 50 0 ABAARN CNC(C)=O 1587576 342949483 /nfs/dbraw/zinc/94/94/83/342949483.db2.gz OHLUUHNLEMFGTQ-UHFFFAOYSA-N 0 0 73.095 -0.248 50 0 in-vitro ABAARN CC[C@H](C)[C@H]([NH3+])C(=O)NCC(=O)[O-] 1590840 342949992 /nfs/dbraw/zinc/94/99/92/342949992.db2.gz UCGDDTHMMVWVMV-FSPLSTOPSA-N 0 0 188.227 -0.439 50 0 endogenous,in-man ABAARN O=c1cc(Br)[nH]c(=O)[nH]1 1597571 342950330 /nfs/dbraw/zinc/95/03/30/342950330.db2.gz YQJUVVITEPKZTL-UHFFFAOYSA-N 0 0 190.984 -0.174 50 0 in-vitro ABAARN C[n+]1cccc(S(=O)(=O)[O-])c1 1601739 342951137 /nfs/dbraw/zinc/95/11/37/342951137.db2.gz AVYIOHJNFRTXIT-UHFFFAOYSA-O 0 0 174.201 -0.242 50 0 ABAARN OC[C@@H]1COCC[C@H]1O 1603151 342951143 /nfs/dbraw/zinc/95/11/43/342951143.db2.gz XRABMQSZUPRKAS-PHDIDXHHSA-N 0 0 132.159 -0.624 50 0 ABAARN OC[C@H]1COCC[C@@H]1O 1603152 342951152 /nfs/dbraw/zinc/95/11/52/342951152.db2.gz XRABMQSZUPRKAS-WDSKDSINSA-N 0 0 132.159 -0.624 50 0 ABAARN CNC(=O)N(C)C 1601277 342951243 /nfs/dbraw/zinc/95/12/43/342951243.db2.gz COSWCAGTKRUTQV-UHFFFAOYSA-N 0 0 102.137 -0.113 50 0 in-vitro ABAARN CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-] 1605643 342951527 /nfs/dbraw/zinc/95/15/27/342951527.db2.gz IOUPEELXVYPCPG-LURJTMIESA-N 0 0 174.200 -0.830 50 0 endogenous,in-man ABAARN CC(C)[C@H](NC(=O)CC[NH3+])C(=O)[O-] 1607140 342952072 /nfs/dbraw/zinc/95/20/72/342952072.db2.gz DVIZUEAPVZZYCO-ZETCQYMHSA-N 0 0 188.227 -0.439 50 0 ABAARN CC1=[NH+]CC[C@@H](C(=O)[O-])N1 1612568 342951926 /nfs/dbraw/zinc/95/19/26/342951926.db2.gz WQXNXVUDBPYKBA-YFKPBYRVSA-N 0 0 142.158 -0.149 50 0 biogenic,in-vitro ABAARN O=C1NCC(=O)C(=O)N1 1621573 342952579 /nfs/dbraw/zinc/95/25/79/342952579.db2.gz FQXOOGHQVPKHPG-UHFFFAOYSA-N 0 0 128.087 -0.765 50 0 in-vitro ABAARN O=c1[nH]c(=O)c2ncsc2[nH]1 1619203 342952784 /nfs/dbraw/zinc/95/27/84/342952784.db2.gz XYKSLGUQLMACHQ-UHFFFAOYSA-N 0 0 169.165 -0.327 50 0 in-vitro ABAARN [O-][n+]1onc2c1-c1nonc1CC2 1639035 342953507 /nfs/dbraw/zinc/95/35/07/342953507.db2.gz RXNVQNJDGIDUQO-UHFFFAOYSA-N 0 0 180.123 -0.543 50 0 ABAARN C[C@H]1OC[C@H](CO)O1 1634019 342953524 /nfs/dbraw/zinc/95/35/24/342953524.db2.gz ZCYJBTKNPHKPPN-WHFBIAKZSA-N 0 0 118.132 -0.260 50 0 ABAARN CN1CCN(C(N)=O)CC1 1641438 342953841 /nfs/dbraw/zinc/95/38/41/342953841.db2.gz FYJORSKXVAOJFZ-UHFFFAOYSA-N 0 0 143.190 -0.688 50 0 in-vitro ABAARN C[NH2+]C1(C(=O)[O-])CC1 1647034 342954105 /nfs/dbraw/zinc/95/41/05/342954105.db2.gz ZCLBLSZZIRMCLZ-UHFFFAOYSA-N 0 0 115.132 -0.177 50 0 ABAARN CNC(=S)NC 1648203 342954214 /nfs/dbraw/zinc/95/42/14/342954214.db2.gz VLCDUOXHFNUCKK-UHFFFAOYSA-N 0 0 104.178 -0.290 50 0 in-vitro ABAARN O=c1c(=O)c2ccccc2c1=O 1648350 342954240 /nfs/dbraw/zinc/95/42/40/342954240.db2.gz WVZWEMOFSIEEMU-UHFFFAOYSA-N 0 0 160.128 -0.204 50 0 ABAARN CNC(=O)NC 1653257 342954536 /nfs/dbraw/zinc/95/45/36/342954536.db2.gz MGJKQDOBUOMPEZ-UHFFFAOYSA-N 0 0 88.110 -0.455 50 0 endogenous,in-man ABAARN C[C@H]1O[C@@H]1CO 1666448 342955608 /nfs/dbraw/zinc/95/56/08/342955608.db2.gz QQHZNUPEBVRUFO-QWWZWVQMSA-N 0 0 88.106 -0.234 50 0 in-vitro ABAARN C[C@H]1O[C@H]1CO 1666450 342955672 /nfs/dbraw/zinc/95/56/72/342955672.db2.gz QQHZNUPEBVRUFO-DMTCNVIQSA-N 0 0 88.106 -0.234 50 0 in-vitro ABAARN Cc1cnnc(N)n1 1672563 342956408 /nfs/dbraw/zinc/95/64/08/342956408.db2.gz XJNSJYUPFYNAMU-UHFFFAOYSA-N 0 0 110.120 -0.238 50 0 in-vitro ABAARN CN1C(=O)NC(C)(C)C1=O 1672524 342956450 /nfs/dbraw/zinc/95/64/50/342956450.db2.gz PFMQQZWCUJLKPU-UHFFFAOYSA-N 0 0 142.158 -0.053 50 0 in-vitro ABAARN C[NH+](C)C[C@H](O)CC(=O)[O-] 1671843 342956517 /nfs/dbraw/zinc/95/65/17/342956517.db2.gz NXDDNODAJKZARA-RXMQYKEDSA-N 0 0 147.174 -0.616 50 0 in-vitro ABAARN O=S1(=O)C=CC1 1674465 342956744 /nfs/dbraw/zinc/95/67/44/342956744.db2.gz SYHFISYHXDUGDV-UHFFFAOYSA-N 0 0 104.130 -0.072 50 0 ABAARN O=S1(=O)CCC1 1674494 342956825 /nfs/dbraw/zinc/95/68/25/342956825.db2.gz FCFMKFHUNDYKEG-UHFFFAOYSA-N 0 0 106.146 -0.195 50 0 in-vitro ABAARN CC1=CC(=O)NC1=O 1676456 342957174 /nfs/dbraw/zinc/95/71/74/342957174.db2.gz ZLPORNPZJNRGCO-UHFFFAOYSA-N 0 0 111.100 -0.411 50 0 in-vitro ABAARN C[C@H](S[C@@H](C)C(N)=O)C(N)=O 1686449 342958332 /nfs/dbraw/zinc/95/83/32/342958332.db2.gz LCVCMADEAZAEFX-IMJSIDKUSA-N 0 0 176.241 -0.533 50 0 in-vitro ABAARN CN(C=O)CCN(C)C=O 1688175 342958614 /nfs/dbraw/zinc/95/86/14/342958614.db2.gz VRNZHZHNUUGILQ-UHFFFAOYSA-N 0 0 144.174 -0.837 50 0 ABAARN CC(C)NC(=O)CCO 1689103 342958620 /nfs/dbraw/zinc/95/86/20/342958620.db2.gz GFIMYQPGBOREPO-UHFFFAOYSA-N 0 0 131.175 -0.107 50 0 in-vitro ABAARN CNC(=O)CCC(=O)NC 1688104 342958642 /nfs/dbraw/zinc/95/86/42/342958642.db2.gz ZLBXNYLVDYFZAV-UHFFFAOYSA-N 0 0 144.174 -0.741 50 0 ABAARN CCc1cc(=O)[nH]c(=O)[nH]1 1689128 342958668 /nfs/dbraw/zinc/95/86/68/342958668.db2.gz JKUXMZDHLUUPGG-UHFFFAOYSA-N 0 0 140.142 -0.374 50 0 in-vitro ABAARN CN(C)S(C)(=O)=O 1693132 342959282 /nfs/dbraw/zinc/95/92/82/342959282.db2.gz WCFDSGHAIGTEKL-UHFFFAOYSA-N 0 0 123.177 -0.492 50 0 in-vitro ABAARN OC[C@H]1COCO1 1697440 342960118 /nfs/dbraw/zinc/96/01/18/342960118.db2.gz BOHGAOWOIJMTPZ-BYPYZUCNSA-N 0 0 104.105 -0.648 50 0 in-vitro ABAARN Cc1c[n+]([O-])cc[n+]1[O-] 1701959 342960612 /nfs/dbraw/zinc/96/06/12/342960612.db2.gz RHFQJCLHUCUJEZ-UHFFFAOYSA-N 0 0 126.115 -0.738 50 0 ABAARN C[NH2+]CCS(=O)(=O)[O-] 1706239 342961043 /nfs/dbraw/zinc/96/10/43/342961043.db2.gz SUZRRICLUFMAQD-UHFFFAOYSA-N 0 0 139.176 -0.906 50 0 in-vitro ABAARN CC(C)[C@@H](NC(=O)C[NH3+])C(=O)[O-] 1711140 342961347 /nfs/dbraw/zinc/96/13/47/342961347.db2.gz STKYPAFSDFAEPH-ZCFIWIBFSA-N 0 0 174.200 -0.830 50 0 endogenous,in-man ABAARN CC(C)NC(=O)[C@H](C)O 1712682 342961416 /nfs/dbraw/zinc/96/14/16/342961416.db2.gz PLSSYQFNLOOTSH-YFKPBYRVSA-N 0 0 131.175 -0.108 50 0 in-vitro ABAARN CC(C)[C@@H](O)[C@H]([NH3+])C(=O)[O-] 1715387 342961519 /nfs/dbraw/zinc/96/15/19/342961519.db2.gz ZAYJDMWJYCTABM-CRCLSJGQSA-N 0 0 147.174 -0.585 50 0 in-vitro ABAARN CC(C)[C@H](O)[C@H]([NH3+])C(=O)[O-] 1715386 342961604 /nfs/dbraw/zinc/96/16/04/342961604.db2.gz ZAYJDMWJYCTABM-WHFBIAKZSA-N 0 0 147.174 -0.585 50 0 in-vivo ABAARN CC(C)[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 1715389 342961684 /nfs/dbraw/zinc/96/16/84/342961684.db2.gz ZAYJDMWJYCTABM-RFZPGFLSSA-N 0 0 147.174 -0.585 50 0 in-vitro ABAARN CC(C)[C@H](O)[C@@H]([NH3+])C(=O)[O-] 1715388 342961712 /nfs/dbraw/zinc/96/17/12/342961712.db2.gz ZAYJDMWJYCTABM-UHNVWZDZSA-N 0 0 147.174 -0.585 50 0 in-vitro ABAARN CN(C=O)CC[NH+](C)C 1717447 342961898 /nfs/dbraw/zinc/96/18/98/342961898.db2.gz CSLBJRKWKVBRSQ-UHFFFAOYSA-N 0 0 130.191 -0.364 50 0 in-vitro ABAARN CN(C)S(=O)(=O)N1CCOCC1 1718240 342962066 /nfs/dbraw/zinc/96/20/66/342962066.db2.gz OPFOHHASSCNHHQ-UHFFFAOYSA-N 0 0 194.256 -0.875 50 0 in-vitro ABAARN C[C@H]1C[C@@H](NC(N)=O)NC(=O)N1 1729598 342962777 /nfs/dbraw/zinc/96/27/77/342962777.db2.gz CZAUMIGWDFREBR-IMJSIDKUSA-N 0 0 172.188 -0.928 50 0 biogenic ABAARN CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-] 1730674 342962956 /nfs/dbraw/zinc/96/29/56/342962956.db2.gz STKYPAFSDFAEPH-LURJTMIESA-N 0 0 174.200 -0.830 50 0 endogenous,in-man ABAARN CC[C@H](NC1=[NH+]CCN1)C(=O)[O-] 1730600 342963126 /nfs/dbraw/zinc/96/31/26/342963126.db2.gz KKZCHTCGNOOKLK-YFKPBYRVSA-N 0 0 171.200 -0.602 50 0 ABAARN C[N@@H+]1CC[C@H]1C(=O)[O-] 1757001 342963708 /nfs/dbraw/zinc/96/37/08/342963708.db2.gz FDNMFKYCFKRTRC-BYPYZUCNSA-N 0 0 115.132 -0.225 50 0 in-vitro ABAARN CC(C)[C@@H]([NH3+])S(=O)(=O)[O-] 1763025 342964236 /nfs/dbraw/zinc/96/42/36/342964236.db2.gz INARFNQOWWSXLS-BYPYZUCNSA-N 0 0 153.203 -0.185 50 0 ABAARN CC(CO)CO 1841391 342964716 /nfs/dbraw/zinc/96/47/16/342964716.db2.gz QWGRWMMWNDWRQN-UHFFFAOYSA-N 0 0 90.122 -0.393 50 0 ABAARN C[C@H]1CNC(=S)N1 1865506 342965409 /nfs/dbraw/zinc/96/54/09/342965409.db2.gz NGZJXCFNBVJLQN-VKHMYHEASA-N 0 0 116.189 -0.147 50 0 in-vitro ABAARN CCC(=O)OCN1C(=O)C=CC1=O 1868509 342965456 /nfs/dbraw/zinc/96/54/56/342965456.db2.gz YXEWPGYLMHXLPS-UHFFFAOYSA-N 0 0 183.163 -0.178 50 0 in-vitro ABAARN CNC(=O)c1ccc(=O)[nH]c1 2004530 342966164 /nfs/dbraw/zinc/96/61/64/342966164.db2.gz NBUNJDAKVMXXEF-UHFFFAOYSA-N 0 0 152.153 -0.266 50 0 in-vitro ABAARN Cc1ncnc(N)n1 2012340 342966442 /nfs/dbraw/zinc/96/64/42/342966442.db2.gz ATHPNYQIYLPFFO-UHFFFAOYSA-N 0 0 110.120 -0.238 50 0 ABAARN CC1=C(C)C(=O)NC1=O 2017845 342966903 /nfs/dbraw/zinc/96/69/03/342966903.db2.gz ZTWMBHJPUJJJME-UHFFFAOYSA-N 0 0 125.127 -0.021 50 0 in-vitro ABAARN C[NH+](C)CCNC(=O)CCC(=O)[O-] 2025650 342967163 /nfs/dbraw/zinc/96/71/63/342967163.db2.gz JCEDFENUDVHGNH-UHFFFAOYSA-N 0 0 188.227 -0.471 50 0 ABAARN CC[C@@H](O)[C@@H]([NH3+])C(=O)[O-] 2020211 342967193 /nfs/dbraw/zinc/96/71/93/342967193.db2.gz LGVJIYCMHMKTPB-QWWZWVQMSA-N 0 0 133.147 -0.831 50 0 in-vitro ABAARN CC[C@H](O)[C@@H]([NH3+])C(=O)[O-] 2020210 342967201 /nfs/dbraw/zinc/96/72/01/342967201.db2.gz LGVJIYCMHMKTPB-IUYQGCFVSA-N 0 0 133.147 -0.831 50 0 in-vitro ABAARN CC[C@@H](O)[C@H]([NH3+])C(=O)[O-] 2020209 342967254 /nfs/dbraw/zinc/96/72/54/342967254.db2.gz LGVJIYCMHMKTPB-DMTCNVIQSA-N 0 0 133.147 -0.831 50 0 in-vitro ABAARN CC[C@H](O)[C@H]([NH3+])C(=O)[O-] 2020208 342967313 /nfs/dbraw/zinc/96/73/13/342967313.db2.gz LGVJIYCMHMKTPB-IMJSIDKUSA-N 0 0 133.147 -0.831 50 0 in-vitro ABAARN C[N@@H+]1CC[C@@H]1C(=O)[O-] 2033635 342967508 /nfs/dbraw/zinc/96/75/08/342967508.db2.gz FDNMFKYCFKRTRC-SCSAIBSYSA-N 0 0 115.132 -0.225 50 0 in-vitro ABAARN CC(C)[C@H]([NH3+])S(=O)(=O)[O-] 2033395 342967702 /nfs/dbraw/zinc/96/77/02/342967702.db2.gz INARFNQOWWSXLS-SCSAIBSYSA-N 0 0 153.203 -0.185 50 0 ABAARN CCCC(=O)OC[C@H](O)CO 2034776 342967791 /nfs/dbraw/zinc/96/77/91/342967791.db2.gz RIEABXYBQSLTFR-ZCFIWIBFSA-N 0 0 162.185 -0.317 50 0 biogenic,in-vitro ABAARN CC[C@@H](O)CO 2034660 342967808 /nfs/dbraw/zinc/96/78/08/342967808.db2.gz BMRWNKZVCUKKSR-SCSAIBSYSA-N 0 0 90.122 -0.250 50 0 in-vitro,metabolite ABAARN CC[C@@H](NC1=[NH+]CCN1)C(=O)[O-] 2036147 342967896 /nfs/dbraw/zinc/96/78/96/342967896.db2.gz KKZCHTCGNOOKLK-RXMQYKEDSA-N 0 0 171.200 -0.602 50 0 ABAARN C[C@H]([NH3+])CC(=O)[O-] 2034865 342967911 /nfs/dbraw/zinc/96/79/11/342967911.db2.gz OQEBBZSWEGYTPG-VKHMYHEASA-N 0 0 103.121 -0.192 50 0 endogenous,in-man ABAARN C[C@H]1CC(=O)NC1=O 2035036 342967977 /nfs/dbraw/zinc/96/79/77/342967977.db2.gz KAJJUFUPJGVIFJ-VKHMYHEASA-N 0 0 113.116 -0.331 50 0 in-vitro ABAARN CC[C@H]1NC(=O)NC1=O 2036685 342968252 /nfs/dbraw/zinc/96/82/52/342968252.db2.gz RSBRXBZGVHQUJK-GSVOUGTGSA-N 0 0 128.131 -0.396 50 0 in-vitro ABAARN CCCC[C@@H](O)[C@H](O)CO 2043148 342968852 /nfs/dbraw/zinc/96/88/52/342968852.db2.gz HXYCHJFUBNTKQR-RNFRBKRXSA-N 0 0 148.202 -0.109 50 0 in-vivo ABAARN C[C@H](O)COCCOCCO 2044007 342969195 /nfs/dbraw/zinc/96/91/95/342969195.db2.gz SNBFDVVWWLGGFD-ZETCQYMHSA-N 0 0 164.201 -0.607 50 0 ABAARN C[C@H](O)Cn1cnc2c(N)ncnc21 2046907 342969790 /nfs/dbraw/zinc/96/97/90/342969790.db2.gz MJZYTEBKXLVLMY-YFKPBYRVSA-N 0 0 193.210 -0.211 50 0 in-vivo ABAARN CN1CCNCC1=O 2146064 342970219 /nfs/dbraw/zinc/97/02/19/342970219.db2.gz KJCIMSSFGUGTGA-UHFFFAOYSA-N 0 0 114.148 -0.952 50 0 in-vitro ABAARN Cc1nnsc1C(N)=O 2169256 342970511 /nfs/dbraw/zinc/97/05/11/342970511.db2.gz SJWSGYOCBFJBAX-UHFFFAOYSA-N 0 0 143.171 -0.055 50 0 in-vitro ABAARN CNC(=O)C(=O)Nc1nccs1 2208271 342970771 /nfs/dbraw/zinc/97/07/71/342970771.db2.gz PDWVIGQTPPFITL-UHFFFAOYSA-N 0 0 185.208 -0.172 50 0 ABAARN CCC(=O)[C@@](C)(O)C(=O)OC 2170317 342970778 /nfs/dbraw/zinc/97/07/78/342970778.db2.gz AJRQGSQUNHFICN-SSDOTTSWSA-N 0 0 160.169 -0.111 50 0 ABAARN CC1(C)S(=O)(=O)CCS1(=O)=O 2173760 342970839 /nfs/dbraw/zinc/97/08/39/342970839.db2.gz QAPDWHRZKNHDJH-UHFFFAOYSA-N 0 0 198.265 -0.434 50 0 ABAARN Cc1cc2nnnn2c(N)n1 2303182 342971147 /nfs/dbraw/zinc/97/11/47/342971147.db2.gz LVZRMMFAWKHZBD-UHFFFAOYSA-N 0 0 150.145 -0.590 50 0 ABAARN CCCCN1C(=O)N[C@H]2NC(=O)N[C@@H]21 2273451 342971202 /nfs/dbraw/zinc/97/12/02/342971202.db2.gz GRWZXGWXWJJTKH-PHDIDXHHSA-N 0 0 198.226 -0.223 50 0 biogenic ABAARN CCCCN1C(=O)N[C@@H]2NC(=O)N[C@H]21 2273454 342971239 /nfs/dbraw/zinc/97/12/39/342971239.db2.gz GRWZXGWXWJJTKH-WDSKDSINSA-N 0 0 198.226 -0.223 50 0 biogenic ABAARN CCCCN1C(=O)N[C@H]2NC(=O)N[C@H]21 2273453 342971280 /nfs/dbraw/zinc/97/12/80/342971280.db2.gz GRWZXGWXWJJTKH-RITPCOANSA-N 0 0 198.226 -0.223 50 0 biogenic ABAARN CCCC(=O)N1CC(=O)NC(=O)C1 2287550 342971296 /nfs/dbraw/zinc/97/12/96/342971296.db2.gz MSRUJUDFWCQNCR-UHFFFAOYSA-N 0 0 184.195 -0.729 50 0 ABAARN CNC(=O)CC(N)=S 2270711 342971384 /nfs/dbraw/zinc/97/13/84/342971384.db2.gz SOZFVJHGLHOJIM-UHFFFAOYSA-N 0 0 132.188 -0.591 50 0 in-vitro ABAARN CCCCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21 2273452 342971390 /nfs/dbraw/zinc/97/13/90/342971390.db2.gz GRWZXGWXWJJTKH-NTSWFWBYSA-N 0 0 198.226 -0.223 50 0 biogenic ABAARN C[N@@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] 2389622 342971909 /nfs/dbraw/zinc/97/19/09/342971909.db2.gz FMIPNAUMSPFTHK-RFZPGFLSSA-N 0 0 145.158 -0.864 50 0 in-vitro ABAARN Cc1cn(O)c[n+]1[O-] 2439035 342972253 /nfs/dbraw/zinc/97/22/53/342972253.db2.gz VYNJQZZELSAPLR-UHFFFAOYSA-N 0 0 114.104 -0.333 50 0 ABAARN CNC(=O)[C@H](C)NC(C)=O 2390930 342972415 /nfs/dbraw/zinc/97/24/15/342972415.db2.gz VHCVPWSUVMHJLL-BYPYZUCNSA-N 0 0 144.174 -0.743 50 0 in-vitro ABAARN Cc1nnc(=O)[nH]c1N 2480941 342972451 /nfs/dbraw/zinc/97/24/51/342972451.db2.gz ZHFRUGPSMFKRLY-UHFFFAOYSA-N 0 0 126.119 -0.944 50 0 ABAARN CC1(C)NC(=O)N(CO)C1=O 2492605 342972628 /nfs/dbraw/zinc/97/26/28/342972628.db2.gz IVQCQIORBPXQGP-UHFFFAOYSA-N 0 0 158.157 -0.733 50 0 ABAARN Cc1cc(=O)n(C)c(=O)[nH]1 2510970 342973318 /nfs/dbraw/zinc/97/33/18/342973318.db2.gz CFADSIBRSRZBQO-UHFFFAOYSA-N 0 0 140.142 -0.618 50 0 in-vitro ABAARN Cc1nnc(N)o1 2510357 342973358 /nfs/dbraw/zinc/97/33/58/342973358.db2.gz XPXWYVCQCNFIIJ-UHFFFAOYSA-N 0 0 99.093 -0.040 50 0 in-vitro ABAARN CNC(=O)c1c[nH]cc1C(=O)NC 2519537 342973654 /nfs/dbraw/zinc/97/36/54/342973654.db2.gz SXPORDBWQBUNGL-UHFFFAOYSA-N 0 0 181.195 -0.266 50 0 ABAARN C[C@H]1NC(=S)N(C)C1=O 2522499 342973912 /nfs/dbraw/zinc/97/39/12/342973912.db2.gz CGZSEKCKSNARIX-GSVOUGTGSA-N 0 0 144.199 -0.279 50 0 ABAARN Cc1c(N)c(C(N)=O)nn1C 2527258 342974358 /nfs/dbraw/zinc/97/43/58/342974358.db2.gz RURJSTFKEIBWSR-UHFFFAOYSA-N 0 0 154.173 -0.590 50 0 in-vitro ABAARN Cc1cc(C)n(C[C@H]([NH3+])C(=O)[O-])n1 2530202 342974699 /nfs/dbraw/zinc/97/46/99/342974699.db2.gz OGCOTCIFUYQEAM-ZETCQYMHSA-N 0 0 183.211 -0.088 50 0 in-vitro ABAARN C[C@H]1NCCNC1=O 2530738 342974734 /nfs/dbraw/zinc/97/47/34/342974734.db2.gz BSPUWRUTIOUGMZ-SCSAIBSYSA-N 0 0 114.148 -0.906 50 0 in-vitro ABAARN CNC(=O)c1c(N)cnn1C 2537236 342974948 /nfs/dbraw/zinc/97/49/48/342974948.db2.gz SSNDECQBXILCBG-UHFFFAOYSA-N 0 0 154.173 -0.638 50 0 in-vitro ABAARN CNC(=O)c1nn(C)cc1N 2537279 342975084 /nfs/dbraw/zinc/97/50/84/342975084.db2.gz UMHVAZMWVVGRCV-UHFFFAOYSA-N 0 0 154.173 -0.638 50 0 in-vitro ABAARN Cc1cc(C(N)=O)nn1C 2548634 342976067 /nfs/dbraw/zinc/97/60/67/342976067.db2.gz FMUYZLYRPXUTAK-UHFFFAOYSA-N 0 0 139.158 -0.173 50 0 in-vitro ABAARN Cc1cnc(C(N)=O)cn1 2556459 342976151 /nfs/dbraw/zinc/97/61/51/342976151.db2.gz OYBQCUZBVHFPBU-UHFFFAOYSA-N 0 0 137.142 -0.116 50 0 in-vitro ABAARN CC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-] 2556516 342976311 /nfs/dbraw/zinc/97/63/11/342976311.db2.gz SZFTXLCIIZILGB-WHFBIAKZSA-N 0 0 174.200 -0.687 50 0 in-vitro ABAARN CCn1ncc(N)c1C(N)=O 2558392 342976513 /nfs/dbraw/zinc/97/65/13/342976513.db2.gz OBDNICZWXYAZHA-UHFFFAOYSA-N 0 0 154.173 -0.416 50 0 in-vitro ABAARN Cc1nn(C)c(C)c1S(N)(=O)=O 2559880 342976578 /nfs/dbraw/zinc/97/65/78/342976578.db2.gz AAEHWFDPJWBCBB-UHFFFAOYSA-N 0 0 189.240 -0.316 50 0 in-vitro ABAARN CNC(=O)[C@@H](NC(C)=O)C(C)C 2560845 342976892 /nfs/dbraw/zinc/97/68/92/342976892.db2.gz CERMWOUCIZTOBO-ZETCQYMHSA-N 0 0 172.228 -0.107 50 0 ABAARN Cc1nc(N)n[nH]1 2566399 342977324 /nfs/dbraw/zinc/97/73/24/342977324.db2.gz FJRZOOICEHBAED-UHFFFAOYSA-N 0 0 98.109 -0.305 50 0 in-vitro ABAARN CN1CCNC1=O 2570113 342977698 /nfs/dbraw/zinc/97/76/98/342977698.db2.gz JTPZTKBRUCILQD-UHFFFAOYSA-N 0 0 100.121 -0.359 50 0 in-vitro ABAARN CCn1c(N)c(N)c(=O)n(CC)c1=O 2575251 342978098 /nfs/dbraw/zinc/97/80/98/342978098.db2.gz UYSUETCFMBIADB-UHFFFAOYSA-N 0 0 198.226 -0.786 50 0 in-vitro ABAARN Cc1nc(S(N)(=O)=O)cn1C 2576767 342978385 /nfs/dbraw/zinc/97/83/85/342978385.db2.gz IBPSPEHRHLEXKB-UHFFFAOYSA-N 0 0 175.213 -0.624 50 0 in-vitro ABAARN O=C1CN2CCN=C2S1 2576040 342978442 /nfs/dbraw/zinc/97/84/42/342978442.db2.gz BRJBBYOUMVBUMY-UHFFFAOYSA-N 0 0 142.183 -0.069 50 0 ABAARN Cc1n[nH]c(=S)n(N)c1=O 2581674 342978830 /nfs/dbraw/zinc/97/88/30/342978830.db2.gz BRTAAZXLXLRRFH-UHFFFAOYSA-N 0 0 158.186 -0.677 50 0 in-vitro ABAARN CCCNC(=O)N1CCN(C=O)CC1 2582448 342978851 /nfs/dbraw/zinc/97/88/51/342978851.db2.gz LOTMTMPSDWSWSV-UHFFFAOYSA-N 0 0 199.254 -0.120 50 0 ABAARN Cc1n[nH]c(=S)n1N 2597915 342979179 /nfs/dbraw/zinc/97/91/79/342979179.db2.gz KBKNKJFPVHUXCW-UHFFFAOYSA-N 0 0 130.176 -0.037 50 0 in-vitro ABAARN CNC(=O)CC(C)=O 2584574 342979279 /nfs/dbraw/zinc/97/92/79/342979279.db2.gz ATWLCPHWYPSRBQ-UHFFFAOYSA-N 0 0 115.132 -0.289 50 0 ABAARN CN1CCN(C(N)=S)CC1 2649930 342979476 /nfs/dbraw/zinc/97/94/76/342979476.db2.gz QFACSDPLAUCZBD-UHFFFAOYSA-N 0 0 159.258 -0.523 50 0 in-vitro ABAARN Cc1nn(C)cc1-n1cnnn1 2786753 342979853 /nfs/dbraw/zinc/97/98/53/342979853.db2.gz LVQGHYWGCNOXFI-UHFFFAOYSA-N 0 0 164.172 -0.296 50 0 ABAARN CCn1cc(NC=O)c(C(N)=O)n1 2802186 342979921 /nfs/dbraw/zinc/97/99/21/342979921.db2.gz ZWUWBAUIALGWDR-UHFFFAOYSA-N 0 0 182.183 -0.430 50 0 ABAARN Cc1nnc(=O)[nH]c1NCCCO 2886771 342979928 /nfs/dbraw/zinc/97/99/28/342979928.db2.gz NNKJNTVMJDFIIY-UHFFFAOYSA-N 0 0 184.199 -0.732 50 0 ABAARN CN1C(=O)N(C)[C@@H]2NC(=S)N[C@H]21 3122275 342980507 /nfs/dbraw/zinc/98/05/07/342980507.db2.gz ZKCNZILMBPHCLS-IMJSIDKUSA-N 0 0 186.240 -0.887 50 0 ABAARN Cc1nn(C)cc1C(N)=O 3109276 342980627 /nfs/dbraw/zinc/98/06/27/342980627.db2.gz WIRJLEWTAGZYMM-UHFFFAOYSA-N 0 0 139.158 -0.173 50 0 ABAARN CN1C(=O)N(C)[C@H]2NC(=S)N[C@@H]21 3122272 342980767 /nfs/dbraw/zinc/98/07/67/342980767.db2.gz ZKCNZILMBPHCLS-QWWZWVQMSA-N 0 0 186.240 -0.887 50 0 ABAARN CC1(C)C(=O)NC(=O)NC1=O 3142539 342981431 /nfs/dbraw/zinc/98/14/31/342981431.db2.gz LAOZSCRCYVBSJA-UHFFFAOYSA-N 0 0 156.141 -0.621 50 0 ABAARN CCCNC(=O)c1nc(N)n[nH]1 3141152 342981483 /nfs/dbraw/zinc/98/14/83/342981483.db2.gz KRGWBBNGXOTEBE-UHFFFAOYSA-N 0 0 169.188 -0.473 50 0 ABAARN CCCCn1c(N)cc(=O)n(C)c1=O 3239582 342981934 /nfs/dbraw/zinc/98/19/34/342981934.db2.gz MKJULKCPESFFJU-UHFFFAOYSA-N 0 0 197.238 -0.071 50 0 ABAARN CC[C@@]1(C)NC(=O)N(N)C1=O 3342808 342982208 /nfs/dbraw/zinc/98/22/08/342982208.db2.gz PXVDMBBBYFDCPO-ZCFIWIBFSA-N 0 0 157.173 -0.419 50 0 in-vitro ABAARN C[NH2+]CC(=O)N1CCOCC1 3399169 342982321 /nfs/dbraw/zinc/98/23/21/342982321.db2.gz 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0 ABAARN CCc1cnnn1-c1nonc1N 4343410 342990905 /nfs/dbraw/zinc/99/09/05/342990905.db2.gz CKPVJVQCAPTESJ-UHFFFAOYSA-N 0 0 180.171 -0.205 50 0 ABAARN CN(C)[C@H]1CCS(=O)(=O)C1 4364982 342990976 /nfs/dbraw/zinc/99/09/76/342990976.db2.gz HHOQXOUQXSMWDD-LURJTMIESA-N 0 0 163.242 -0.265 50 0 ABAARN CN1CCN(NC(=O)C2CC2)CC1 4369261 342991350 /nfs/dbraw/zinc/99/13/50/342991350.db2.gz YYXBESLZCIHIRB-UHFFFAOYSA-N 0 0 183.255 -0.325 50 0 ABAARN CN1CCN(C)c2c1c(=O)c2=O 4381643 342991566 /nfs/dbraw/zinc/99/15/66/342991566.db2.gz RIFJYOGQRAWTTI-UHFFFAOYSA-N 0 0 166.180 -0.831 50 0 ABAARN CN(N=O)C(N)=N[N+](=O)[O-] 4416378 342991882 /nfs/dbraw/zinc/99/18/82/342991882.db2.gz VZUNGTLZRAYYDE-UHFFFAOYSA-N 0 0 147.094 -0.684 50 0 in-vitro ABAARN CC1=CC(=O)NON1 4499552 342991922 /nfs/dbraw/zinc/99/19/22/342991922.db2.gz YRXXPGWSQPUJAM-UHFFFAOYSA-N 0 0 114.104 -0.544 50 0 ABAARN C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] 4521128 342992266 /nfs/dbraw/zinc/99/22/66/342992266.db2.gz WPWUFUBLGADILS-WDSKDSINSA-N 0 0 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Cc1nnc2n(c1=O)NC(N)=CS2 4770132 342995310 /nfs/dbraw/zinc/99/53/10/342995310.db2.gz PYXULAZDEXRLON-UHFFFAOYSA-N 0 0 197.223 -0.827 50 0 ABAARN C[C@@]1(NC(N)=O)CCS(=O)(=O)C1 4795236 342995620 /nfs/dbraw/zinc/99/56/20/342995620.db2.gz VUOXNZDJJQRCBS-ZCFIWIBFSA-N 0 0 192.240 -0.768 50 0 ABAARN CCn1c(N)c(N=O)c(=O)n(C)c1=O 4797456 342995717 /nfs/dbraw/zinc/99/57/17/342995717.db2.gz ICRPULPMURMCKP-UHFFFAOYSA-N 0 0 198.182 -0.453 50 0 ABAARN C[C@H](O)CN(C[C@H](C)O)N=O 4820539 342996210 /nfs/dbraw/zinc/99/62/10/342996210.db2.gz MNIGYIKCFSPQRJ-WDSKDSINSA-N 0 0 162.189 -0.269 50 0 in-vitro ABAARN CC1(C)NN=C(N)SC1=O 4863131 342996499 /nfs/dbraw/zinc/99/64/99/342996499.db2.gz WFTIEGRJNUZOAD-UHFFFAOYSA-N 0 0 159.214 -0.142 50 0 ABAARN C[C@@]1(O)NC(=O)NC(=O)C1(F)F 4844114 342996591 /nfs/dbraw/zinc/99/65/91/342996591.db2.gz CQJHEEWIMNZNFK-BYPYZUCNSA-N 0 0 180.110 -0.830 50 0 ABAARN C[C@]1(O)NC(=O)NC(=O)C1(F)F 4844115 342996630 /nfs/dbraw/zinc/99/66/30/342996630.db2.gz CQJHEEWIMNZNFK-SCSAIBSYSA-N 0 0 180.110 -0.830 50 0 ABAARN CCc1c(O)nc(N)[nH]c1=O 4992588 342997948 /nfs/dbraw/zinc/99/79/48/342997948.db2.gz GJIYTJHETGATKF-UHFFFAOYSA-N 0 0 155.157 -0.380 50 0 ABAARN Cc1nc(SCC(N)=O)n[nH]1 5021977 342998160 /nfs/dbraw/zinc/99/81/60/342998160.db2.gz NMKDMZUKFMTSGD-UHFFFAOYSA-N 0 0 172.213 -0.309 50 0 ABAARN C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)NC(=O)[C@@H]12 5023290 342998209 /nfs/dbraw/zinc/99/82/09/342998209.db2.gz YZJOSRRYPNJSTL-JEMLMZEFSA-N 0 0 179.175 -0.398 50 0 ABAARN CNC(=S)N(C)N 5187279 342999619 /nfs/dbraw/zinc/99/96/19/342999619.db2.gz YEHMHSRNWIBAEL-UHFFFAOYSA-N 0 0 119.193 -0.704 50 0 in-vitro ABAARN C[C@]1(CO)CO1 5275504 343000225 /nfs/dbraw/zinc/00/02/25/343000225.db2.gz AAVHHYWBSVSPPN-BYPYZUCNSA-N 0 0 88.106 -0.232 50 0 in-vitro ABAARN CC1(C)O[C@H]2[C@@H](O)O[C@H](CO)[C@H]2O1 5239599 343000367 /nfs/dbraw/zinc/00/03/67/343000367.db2.gz OYYTWUSIDMJZCP-GBNDHIKLSA-N 0 0 190.195 -0.784 50 0 in-vitro ABAARN CC1(C)O[C@H]2[C@H](O)O[C@H](CO)[C@H]2O1 5239601 343000411 /nfs/dbraw/zinc/00/04/11/343000411.db2.gz OYYTWUSIDMJZCP-DBRKOABJSA-N 0 0 190.195 -0.784 50 0 in-vitro ABAARN C[C@H](O)c1nnc([C@H](C)O)n1N 5369038 343001435 /nfs/dbraw/zinc/00/14/35/343001435.db2.gz JOXDXBMIJJFJMN-IMJSIDKUSA-N 0 0 172.188 -0.902 50 0 ABAARN CNC(=O)[C@@H]1CCCN1C(C)=O 5431268 343002813 /nfs/dbraw/zinc/00/28/13/343002813.db2.gz DPDXFAYSYVRXMF-ZETCQYMHSA-N 0 0 170.212 -0.257 50 0 in-vitro ABAARN CC(C)NC(=O)[C@@H](C)O 5455381 343003064 /nfs/dbraw/zinc/00/30/64/343003064.db2.gz PLSSYQFNLOOTSH-RXMQYKEDSA-N 0 0 131.175 -0.108 50 0 in-vitro ABAARN CC1(C)NNC(=S)NC1=O 5447690 343003077 /nfs/dbraw/zinc/00/30/77/343003077.db2.gz QUNUNCZHJTZYMB-UHFFFAOYSA-N 0 0 159.214 -0.726 50 0 in-vitro ABAARN CNC(=O)Cc1nc[nH]n1 5557983 343005015 /nfs/dbraw/zinc/00/50/15/343005015.db2.gz BQWKNELTBIZVAR-UHFFFAOYSA-N 0 0 140.146 -0.907 50 0 ABAARN CNC1=CC(=O)N(C)C1=O 5646232 343005906 /nfs/dbraw/zinc/00/59/06/343005906.db2.gz KIKRBHWZESXXIH-UHFFFAOYSA-N 0 0 140.142 -0.912 50 0 in-vitro ABAARN CN/C(=C\C(=O)OC)CC(=O)OC 5610621 343005932 /nfs/dbraw/zinc/00/59/32/343005932.db2.gz STKKNMRQFMMCJM-XQRVVYSFSA-N 0 0 187.195 -0.174 50 0 ABAARN CN(C)S(=O)(=O)N1CCCC1 5668260 343006324 /nfs/dbraw/zinc/00/63/24/343006324.db2.gz SSGFCVSDGUVRKA-UHFFFAOYSA-N 0 0 178.257 -0.111 50 0 ABAARN CN(N)C(N)=S 5688656 343006607 /nfs/dbraw/zinc/00/66/07/343006607.db2.gz IIGQLQZSWDUOBI-UHFFFAOYSA-N 0 0 105.166 -0.965 50 0 in-vitro ABAARN CN(C)C(N)=S 5688714 343006620 /nfs/dbraw/zinc/00/66/20/343006620.db2.gz ZQGWBPQBZHMUFG-UHFFFAOYSA-N 0 0 104.178 -0.208 50 0 in-vitro ABAARN C[C@H]1NC(=S)NC1=O 5735524 343007235 /nfs/dbraw/zinc/00/72/35/343007235.db2.gz HYDZMARBTYAIMU-UWTATZPHSA-N 0 0 130.172 -0.621 50 0 ABAARN CN1CCC(=O)N1 5758016 343007586 /nfs/dbraw/zinc/00/75/86/343007586.db2.gz JKZWEWZMYSBQME-UHFFFAOYSA-N 0 0 100.121 -0.647 50 0 ABAARN CC(C)[C@H]([NH2+]CCO)C(=O)[O-] 5761066 343007590 /nfs/dbraw/zinc/00/75/90/343007590.db2.gz AJNYQRXDVGKEIT-LURJTMIESA-N 0 0 161.201 -0.323 50 0 in-vitro ABAARN CC[S@@](=O)CCO 5758305 343007670 /nfs/dbraw/zinc/00/76/70/343007670.db2.gz BKPCDGKOQNYNOA-ZETCQYMHSA-N 0 0 122.189 -0.253 50 0 in-vitro ABAARN CC(C)[C@@H]([NH2+]CCO)C(=O)[O-] 5761316 343007697 /nfs/dbraw/zinc/00/76/97/343007697.db2.gz AJNYQRXDVGKEIT-ZCFIWIBFSA-N 0 0 161.201 -0.323 50 0 ABAARN CC1=CC(=O)O[C@H]1O 5766774 343008155 /nfs/dbraw/zinc/00/81/55/343008155.db2.gz XRNPHZPFAWLRNJ-RXMQYKEDSA-N 0 0 114.100 -0.192 50 0 in-vitro ABAARN CC1=CC(=O)O[C@@H]1O 5766771 343008421 /nfs/dbraw/zinc/00/84/21/343008421.db2.gz XRNPHZPFAWLRNJ-YFKPBYRVSA-N 0 0 114.100 -0.192 50 0 in-vitro ABAARN Cc1cc(=O)n2nc(C)c(=O)[nH]c2n1 5800413 343008516 /nfs/dbraw/zinc/00/85/16/343008516.db2.gz SDPOGOOHJDKDKQ-UHFFFAOYSA-N 0 0 192.178 -0.193 50 0 ABAARN CCCNC(=S)NN 5819429 343008536 /nfs/dbraw/zinc/00/85/36/343008536.db2.gz PVGJRYABTLKMHO-UHFFFAOYSA-N 0 0 133.220 -0.266 50 0 in-vitro ABAARN CCC(CO)CO 5819246 343008701 /nfs/dbraw/zinc/00/87/01/343008701.db2.gz HYFFNAVAMIJUIP-UHFFFAOYSA-N 0 0 104.149 -0.003 50 0 ABAARN CC[C@@H]1NCCNC1=O 5908215 343009467 /nfs/dbraw/zinc/00/94/67/343009467.db2.gz BAOOEQIOVFBREJ-YFKPBYRVSA-N 0 0 128.175 -0.516 50 0 in-vitro ABAARN CC[C@H]1NCCNC1=O 5907687 343009734 /nfs/dbraw/zinc/00/97/34/343009734.db2.gz BAOOEQIOVFBREJ-RXMQYKEDSA-N 0 0 128.175 -0.516 50 0 in-vitro ABAARN CCn1ncnc1N 5956921 343010341 /nfs/dbraw/zinc/01/03/41/343010341.db2.gz SXRAEXLYRRHOSI-UHFFFAOYSA-N 0 0 112.136 -0.120 50 0 in-vitro ABAARN CN(C)C(=O)[C@@H]1CNC(=O)C1 5957329 343010372 /nfs/dbraw/zinc/01/03/72/343010372.db2.gz GSQWLEXOXRWOGW-YFKPBYRVSA-N 0 0 156.185 -0.789 50 0 ABAARN CCn1cnnc1N 5957043 343010393 /nfs/dbraw/zinc/01/03/93/343010393.db2.gz OTXAZICPXWFRME-UHFFFAOYSA-N 0 0 112.136 -0.120 50 0 ABAARN CN(C)C(=O)[C@H]1CNC(=O)C1 5957326 343010440 /nfs/dbraw/zinc/01/04/40/343010440.db2.gz GSQWLEXOXRWOGW-RXMQYKEDSA-N 0 0 156.185 -0.789 50 0 ABAARN CCn1cnc(N)n1 5957038 343010480 /nfs/dbraw/zinc/01/04/80/343010480.db2.gz IBUMUBQOWFBTFU-UHFFFAOYSA-N 0 0 112.136 -0.120 50 0 in-vitro ABAARN CN1CC(=O)N(C)C1=O 5966173 343010654 /nfs/dbraw/zinc/01/06/54/343010654.db2.gz RFTORHYUCZJHDO-UHFFFAOYSA-N 0 0 128.131 -0.490 50 0 ABAARN CN1CC(=O)NC1=O 5966178 343010701 /nfs/dbraw/zinc/01/07/01/343010701.db2.gz RHYBFKMFHLPQPH-UHFFFAOYSA-N 0 0 114.104 -0.832 50 0 endogenous,in-man ABAARN CN1CCNC1=S 5966609 343010735 /nfs/dbraw/zinc/01/07/35/343010735.db2.gz FDDDTDSPQXLQFY-UHFFFAOYSA-N 0 0 116.189 -0.194 50 0 in-vitro ABAARN CN1CCC(=O)C1 5966305 343010819 /nfs/dbraw/zinc/01/08/19/343010819.db2.gz SLPUTJFVMJPMKV-UHFFFAOYSA-N 0 0 99.133 -0.109 50 0 in-vitro ABAARN COC(=O)C[C@@H](C=O)C(=O)OC 5997074 343010870 /nfs/dbraw/zinc/01/08/70/343010870.db2.gz RYFFRHSMYJVFER-YFKPBYRVSA-N 0 0 174.152 -0.462 50 0 ABAARN CN1C(=O)C(=O)N(C)C1=O 5965946 343010967 /nfs/dbraw/zinc/01/09/67/343010967.db2.gz UJYBVDOLXHCNOL-UHFFFAOYSA-N 0 0 142.114 -0.963 50 0 in-vitro ABAARN CNC(=O)CSc1nc[nH]n1 6002740 343011203 /nfs/dbraw/zinc/01/12/03/343011203.db2.gz VYHAHKIIJDSKJX-UHFFFAOYSA-N 0 0 172.213 -0.357 50 0 ABAARN C[C@H](O)C[C@@H](O)CCO 6020949 343011211 /nfs/dbraw/zinc/01/12/11/343011211.db2.gz WJSATVJYSKVUGV-WDSKDSINSA-N 0 0 134.175 -0.499 50 0 ABAARN C[C@H](CO)O[C@H](C)CO 6036626 343011452 /nfs/dbraw/zinc/01/14/52/343011452.db2.gz VMKMZRBPOSNUMX-PHDIDXHHSA-N 0 0 134.175 -0.235 50 0 in-vitro ABAARN CC(C)[C@@H]1NC(=O)[C@@H](C)NC1=O 6030496 343011459 /nfs/dbraw/zinc/01/14/59/343011459.db2.gz ORLDMMKUTCCBSM-RITPCOANSA-N 0 0 170.212 -0.355 50 0 endogenous,in-man ABAARN Cc1n[nH]c(=O)n1C 6072128 343012817 /nfs/dbraw/zinc/01/28/17/343012817.db2.gz BVNFZLFQKJYVDJ-UHFFFAOYSA-N 0 0 113.120 -0.583 50 0 in-vitro ABAARN CCn1nnc(N)n1 6226239 343013112 /nfs/dbraw/zinc/01/31/12/343013112.db2.gz SUEIINDYWPMJEW-UHFFFAOYSA-N 0 0 113.124 -0.725 50 0 in-vitro ABAARN CC1(C)NC(=O)N(C[C@H]2CO2)C1=O 6263401 343013595 /nfs/dbraw/zinc/01/35/95/343013595.db2.gz WVFDGJKWRVBJJQ-YFKPBYRVSA-N 0 0 184.195 -0.080 50 0 ABAARN CCn1nnc(NC(C)=O)n1 6356718 343013698 /nfs/dbraw/zinc/01/36/98/343013698.db2.gz WXYMFDIFQMMNLZ-UHFFFAOYSA-N 0 0 155.161 -0.349 50 0 ABAARN CC1(C)NC(=O)N(C[C@@H]2CO2)C1=O 6263396 343013758 /nfs/dbraw/zinc/01/37/58/343013758.db2.gz WVFDGJKWRVBJJQ-RXMQYKEDSA-N 0 0 184.195 -0.080 50 0 ABAARN Cc1n[nH]c(=O)c2nnn(C)c12 6280230 343013855 /nfs/dbraw/zinc/01/38/55/343013855.db2.gz NBLAHHGLLBNURQ-UHFFFAOYSA-N 0 0 165.156 -0.640 50 0 ABAARN CCCC[C@@H]([NH3+])[C@H](O)C(=O)[O-] 6397980 343014069 /nfs/dbraw/zinc/01/40/69/343014069.db2.gz OLXJKXTUQZYCKF-RITPCOANSA-N 0 0 161.201 -0.051 50 0 in-vitro ABAARN CCCC[C@@H]([NH3+])[C@@H](O)C(=O)[O-] 6397981 343014138 /nfs/dbraw/zinc/01/41/38/343014138.db2.gz OLXJKXTUQZYCKF-PHDIDXHHSA-N 0 0 161.201 -0.051 50 0 ABAARN CC[S@](=O)CCO 6371583 343014211 /nfs/dbraw/zinc/01/42/11/343014211.db2.gz BKPCDGKOQNYNOA-SSDOTTSWSA-N 0 0 122.189 -0.253 50 0 in-vitro ABAARN CCCC[C@H]([NH3+])[C@@H](O)C(=O)[O-] 6397916 343014319 /nfs/dbraw/zinc/01/43/19/343014319.db2.gz OLXJKXTUQZYCKF-NTSWFWBYSA-N 0 0 161.201 -0.051 50 0 ABAARN Cc1cc2[nH]cnc(=O)n2n1 6484954 343014726 /nfs/dbraw/zinc/01/47/26/343014726.db2.gz LZFISJZIDHEYBQ-UHFFFAOYSA-N 0 0 150.141 -0.274 50 0 ABAARN CCc1nnc(SCC(N)=O)[nH]1 6519447 343015055 /nfs/dbraw/zinc/01/50/55/343015055.db2.gz MQHCLKQOJIICLH-UHFFFAOYSA-N 0 0 186.240 -0.056 50 0 ABAARN CNC(=O)c1nonc1N 6679794 343015947 /nfs/dbraw/zinc/01/59/47/343015947.db2.gz NIKIVUSRYOJGHV-UHFFFAOYSA-N 0 0 142.118 -0.989 50 0 in-vitro ABAARN CCC(=O)C[C@@H]([NH3+])C(=O)[O-] 13356136 343034108 /nfs/dbraw/zinc/03/41/08/343034108.db2.gz ZURAMQLBGKXPOZ-RXMQYKEDSA-N 0 0 145.158 -0.233 50 0 in-vitro ABAARN CC(N)=O 8034818 343017607 /nfs/dbraw/zinc/01/76/07/343017607.db2.gz DLFVBJFMPXGRIB-UHFFFAOYSA-N 0 0 59.068 -0.508 50 0 endogenous,in-man ABAARN CNC=O 8214610 343017664 /nfs/dbraw/zinc/01/76/64/343017664.db2.gz ATHHXGZTWNVVOU-UHFFFAOYSA-N 0 0 59.068 -0.638 50 0 endogenous,in-man ABAARN Cn1cc[n+](CC(=O)[O-])c1 8299396 343018236 /nfs/dbraw/zinc/01/82/36/343018236.db2.gz ZATMQQFXKCSCSO-UHFFFAOYSA-O 0 0 141.150 -0.603 50 0 ABAARN Cc1nc(N(C)C)[nH]c(=O)c1CCO 8468581 343018726 /nfs/dbraw/zinc/01/87/26/343018726.db2.gz WBRQXCQBTMQQKI-UHFFFAOYSA-N 0 0 197.238 -0.321 50 0 ABAARN Cc1nc[nH]c(=O)c1CCO 8462039 343018730 /nfs/dbraw/zinc/01/87/30/343018730.db2.gz OFMQXFQJWNNCQG-UHFFFAOYSA-N 0 0 154.169 -0.387 50 0 ABAARN Cc1nc(N)[nH]c(=O)c1C 8622311 343018943 /nfs/dbraw/zinc/01/89/43/343018943.db2.gz APWRLAZEMYLHKZ-UHFFFAOYSA-N 0 0 139.158 -0.031 50 0 in-vitro ABAARN CCn1cnnc1SCC(N)=O 8704654 343020480 /nfs/dbraw/zinc/02/04/80/343020480.db2.gz FLUHRBFUVXUTEM-UHFFFAOYSA-N 0 0 186.240 -0.125 50 0 ABAARN Cc1nc(CN)no1 8729387 343020775 /nfs/dbraw/zinc/02/07/75/343020775.db2.gz KPBSGOLXLCARIL-UHFFFAOYSA-N 0 0 113.120 -0.163 50 0 in-vitro ABAARN CCN1C(=S)N=C(C(N)=O)C1N 8783122 343021099 /nfs/dbraw/zinc/02/10/99/343021099.db2.gz PPIFKXPROSPOBW-UHFFFAOYSA-N 0 0 186.240 -0.127 50 0 ABAARN Cc1cc(=O)[nH]c(SCC(N)=O)n1 9446022 343021481 /nfs/dbraw/zinc/02/14/81/343021481.db2.gz PFLOXVDQSMIVER-UHFFFAOYSA-N 0 0 199.235 -0.344 50 0 ABAARN CNC(=O)C(=O)NCc1ccncc1 9858507 343021749 /nfs/dbraw/zinc/02/17/49/343021749.db2.gz NLRFOVKHYUWPTK-UHFFFAOYSA-N 0 0 193.206 -0.556 50 0 ABAARN CNC(=O)N1CCC(C(N)=O)CC1 9875547 343022007 /nfs/dbraw/zinc/02/20/07/343022007.db2.gz OBYCFKCAIRACAQ-UHFFFAOYSA-N 0 0 185.227 -0.477 50 0 ABAARN CNC(=O)C(=O)Nc1ccon1 9913147 343022099 /nfs/dbraw/zinc/02/20/99/343022099.db2.gz QRBMZMHEQKTJJV-UHFFFAOYSA-N 0 0 169.140 -0.641 50 0 ABAARN Cc1cc(C(N)=O)[nH]n1 10342264 343022206 /nfs/dbraw/zinc/02/22/06/343022206.db2.gz WRKWQCNJAZPEKK-UHFFFAOYSA-N 0 0 125.131 -0.183 50 0 ABAARN Cc1nn(C)c2nc[nH]c(=O)c12 11804375 343025192 /nfs/dbraw/zinc/02/51/92/343025192.db2.gz LBJDDQKURCNLKC-UHFFFAOYSA-N 0 0 164.168 -0.035 50 0 ABAARN C[N@H+](CCO)CCC(=O)[O-] 11958936 343027723 /nfs/dbraw/zinc/02/77/23/343027723.db2.gz QEBLLSSGRQCVJI-UHFFFAOYSA-N 0 0 147.174 -0.615 50 0 in-vitro ABAARN CCCN1C[C@@H](C(N)=O)CC1=O 12138130 343028138 /nfs/dbraw/zinc/02/81/38/343028138.db2.gz UAGIFRXEAHYONI-LURJTMIESA-N 0 0 170.212 -0.270 50 0 ABAARN CCCN1C[C@H](C(N)=O)CC1=O 12138131 343028353 /nfs/dbraw/zinc/02/83/53/343028353.db2.gz UAGIFRXEAHYONI-ZCFIWIBFSA-N 0 0 170.212 -0.270 50 0 ABAARN CC[C@H](OC)C(N)=O 12137310 343028421 /nfs/dbraw/zinc/02/84/21/343028421.db2.gz IIRXZLZIJHKUKX-BYPYZUCNSA-N 0 0 117.148 -0.103 50 0 ABAARN Cc1c(C[C@@H]([NH3+])C(=O)[O-])cnn1C 12357545 343028608 /nfs/dbraw/zinc/02/86/08/343028608.db2.gz VDWHFPVATVWMDR-SSDOTTSWSA-N 0 0 183.211 -0.317 50 0 ABAARN CN(C)/C=C1/NC(=S)NC1=O 12341633 343028862 /nfs/dbraw/zinc/02/88/62/343028862.db2.gz CDUAFWFRAZFSIC-ONEGZZNKSA-N 0 0 171.225 -0.606 50 0 ABAARN C[S@](=N)(=O)CC[C@H]([NH3+])C(=O)[O-] 12366795 343029272 /nfs/dbraw/zinc/02/92/72/343029272.db2.gz SXTAYKAGBXMACB-AUIPBDMJSA-N 0 0 180.229 -0.535 50 0 endogenous,in-man ABAARN C[S@](=N)(=O)CC[C@@H]([NH3+])C(=O)[O-] 12366796 343029346 /nfs/dbraw/zinc/02/93/46/343029346.db2.gz SXTAYKAGBXMACB-IBDLBZOISA-N 0 0 180.229 -0.535 50 0 endogenous,in-man ABAARN CCn1ncnc1CO 12370915 343029786 /nfs/dbraw/zinc/02/97/86/343029786.db2.gz ZQYXCGFXZPLEKX-UHFFFAOYSA-N 0 0 127.147 -0.210 50 0 in-vitro ABAARN Cc1cc(N)nn1CCC(N)=O 12396923 343030138 /nfs/dbraw/zinc/03/01/38/343030138.db2.gz ZFSFWWPDQJRLEW-UHFFFAOYSA-N 0 0 168.200 -0.351 50 0 ABAARN C[C@H](C(N)=O)n1cccn1 12398400 343030477 /nfs/dbraw/zinc/03/04/77/343030477.db2.gz CVZRDDTXGDTKOJ-RXMQYKEDSA-N 0 0 139.158 -0.071 50 0 in-vitro ABAARN C[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)NC(=O)[C@@H]12 12402548 343030564 /nfs/dbraw/zinc/03/05/64/343030564.db2.gz CIUXLATYFJJJIP-QLSQZMLOSA-N 0 0 193.202 -0.007 50 0 ABAARN Cc1cc(=O)n(C(N)=[NH2+])[n-]1 12416814 343031058 /nfs/dbraw/zinc/03/10/58/343031058.db2.gz DKBBZKXYIJUCDD-UHFFFAOYSA-N 0 0 140.146 -0.774 50 0 ABAARN Cc1cc(=O)n2c(N)nnc2[nH]1 12446141 343031393 /nfs/dbraw/zinc/03/13/93/343031393.db2.gz ZWOCJUJCHRHDAP-UHFFFAOYSA-N 0 0 165.156 -0.279 50 0 ABAARN C[C@@]1(O)CCOC[C@@H]1O 12436624 343031395 /nfs/dbraw/zinc/03/13/95/343031395.db2.gz UGXBCUFVNCOZTF-NTSWFWBYSA-N 0 0 132.159 -0.481 50 0 ABAARN C[C@@]1(c2ccco2)NC(=O)N(N)C1=O 12505199 343031398 /nfs/dbraw/zinc/03/13/98/343031398.db2.gz RUDWDBJQUQMSSU-QMMMGPOBSA-N 0 0 195.178 -0.080 50 0 ABAARN C[C@@]1(O)CCOC[C@H]1O 12436626 343031404 /nfs/dbraw/zinc/03/14/04/343031404.db2.gz UGXBCUFVNCOZTF-PHDIDXHHSA-N 0 0 132.159 -0.481 50 0 ABAARN C[C@]1(O)CCOC[C@@H]1O 12436625 343031501 /nfs/dbraw/zinc/03/15/01/343031501.db2.gz UGXBCUFVNCOZTF-WDSKDSINSA-N 0 0 132.159 -0.481 50 0 ABAARN CC1C(=O)N=CNC1=O 12654380 343031933 /nfs/dbraw/zinc/03/19/33/343031933.db2.gz OREVOAMPEBWISR-UHFFFAOYSA-N 0 0 126.115 -0.216 50 0 in-vitro ABAARN Cc1cc(=O)[nH]c(NCCO)n1 12649637 343032015 /nfs/dbraw/zinc/03/20/15/343032015.db2.gz VXSHJVACJPMVSL-UHFFFAOYSA-N 0 0 169.184 -0.517 50 0 ABAARN Cc1nc(C)c(CCO)c(=O)[nH]1 12653144 343032026 /nfs/dbraw/zinc/03/20/26/343032026.db2.gz NWJMOPQMBUDEJB-UHFFFAOYSA-N 0 0 168.196 -0.078 50 0 ABAARN Cc1ccc2c(=O)[nH]c(=O)n(C)c2n1 12902078 343032312 /nfs/dbraw/zinc/03/23/12/343032312.db2.gz GSIWTQGPYXICDN-UHFFFAOYSA-N 0 0 191.190 -0.070 50 0 biogenic ABAARN CNC1OCCO1 12953391 343032485 /nfs/dbraw/zinc/03/24/85/343032485.db2.gz VHMAJOQMWXRUNK-UHFFFAOYSA-N 0 0 103.121 -0.464 50 0 ABAARN Cc1cc(=O)n2nnnc2[nH]1 13154290 343033195 /nfs/dbraw/zinc/03/31/95/343033195.db2.gz LSWDNLDYKNRURG-UHFFFAOYSA-N 0 0 151.129 -0.467 50 0 ABAARN C[C@H]1NC(=O)[C@H]2CCCN2C1=O 13413556 343034531 /nfs/dbraw/zinc/03/45/31/343034531.db2.gz WSLYCILIEOFQPK-PHDIDXHHSA-N 0 0 168.196 -0.504 50 0 biogenic,in-vitro ABAARN C[C@H]1CNc2[nH]c(N)nc(=O)c2N1 13508950 343035254 /nfs/dbraw/zinc/03/52/54/343035254.db2.gz HWOZEJJVUCALGB-VKHMYHEASA-N 0 0 181.199 -0.422 50 0 endogenous,in-man ABAARN CN1C(=O)N(C)[C@H]2NC(=S)N[C@H]21 13756025 343037434 /nfs/dbraw/zinc/03/74/34/343037434.db2.gz ZKCNZILMBPHCLS-ZXZARUISSA-N 0 0 186.240 -0.887 50 0 ABAARN CNC(=S)NCCOC 13821023 343037672 /nfs/dbraw/zinc/03/76/72/343037672.db2.gz SXKORBPTPJTBJG-UHFFFAOYSA-N 0 0 148.231 -0.273 50 0 in-vitro ABAARN Cc1nn(C)cc1S(N)(=O)=O 13950189 343038156 /nfs/dbraw/zinc/03/81/56/343038156.db2.gz FQQRVLUHFKWHRT-UHFFFAOYSA-N 0 0 175.213 -0.624 50 0 in-vitro ABAARN C[C@H]1CN(CC(N)=O)C[C@H](C)O1 14194924 343038198 /nfs/dbraw/zinc/03/81/98/343038198.db2.gz QGNKMYCVNFQBOD-BQBZGAKWSA-N 0 0 172.228 -0.419 50 0 ABAARN C[C@H]1CN(CC(N)=O)C[C@@H](C)O1 14194923 343038235 /nfs/dbraw/zinc/03/82/35/343038235.db2.gz QGNKMYCVNFQBOD-KNVOCYPGSA-N 0 0 172.228 -0.419 50 0 ABAARN Cc1c(S(N)(=O)=O)cnn1C 13950193 343038341 /nfs/dbraw/zinc/03/83/41/343038341.db2.gz UQWGJSMSRNAREF-UHFFFAOYSA-N 0 0 175.213 -0.624 50 0 in-vitro ABAARN CCn1cc(S(N)(=O)=O)cn1 13950191 343038352 /nfs/dbraw/zinc/03/83/52/343038352.db2.gz LYLRCLRAOORSIQ-UHFFFAOYSA-N 0 0 175.213 -0.450 50 0 in-vitro ABAARN CC1=C[C@@H](O)OC1=O 14490246 343038601 /nfs/dbraw/zinc/03/86/01/343038601.db2.gz HQIZYPQNJWENRT-BYPYZUCNSA-N 0 0 114.100 -0.192 50 0 in-vitro ABAARN C[C@H](O)[C@H](C)[C@@H]([NH3+])C(=O)[O-] 14419737 343038606 /nfs/dbraw/zinc/03/86/06/343038606.db2.gz OSCCDBFHNMXNME-VAYJURFESA-N 0 0 147.174 -0.585 50 0 endogenous,in-man ABAARN C[C@H](O)[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 14419734 343038623 /nfs/dbraw/zinc/03/86/23/343038623.db2.gz OSCCDBFHNMXNME-MROZADKFSA-N 0 0 147.174 -0.585 50 0 endogenous,in-man ABAARN COC(=O)C[C@@](C)(O)C(=O)OC 14488908 343038635 /nfs/dbraw/zinc/03/86/35/343038635.db2.gz GMSSNUSBKDUVFC-SSDOTTSWSA-N 0 0 176.168 -0.527 50 0 ABAARN CN(C)C(=O)NO 14448389 343038644 /nfs/dbraw/zinc/03/86/44/343038644.db2.gz SJIIGPWRRLKCEI-UHFFFAOYSA-N 0 0 104.109 -0.353 50 0 ABAARN CC1=CC(=O)N(C)C1=O 14593179 343039558 /nfs/dbraw/zinc/03/95/58/343039558.db2.gz HZSAZNPWHKCGKO-UHFFFAOYSA-N 0 0 125.127 -0.069 50 0 in-vitro ABAARN COC1=CC(=O)N(C)C1 14684417 343039735 /nfs/dbraw/zinc/03/97/35/343039735.db2.gz VRQCKEDJWJPNJH-UHFFFAOYSA-N 0 0 127.143 -0.011 50 0 in-vitro ABAARN NC(=O)c1ccn[nH]1 14684055 343039875 /nfs/dbraw/zinc/03/98/75/343039875.db2.gz BNYCHCAYYYRJSH-UHFFFAOYSA-N 0 0 111.104 -0.491 50 0 in-vitro ABAARN Cc1nc(CO)no1 14988026 343040890 /nfs/dbraw/zinc/04/08/90/343040890.db2.gz QAMJOTCGJONJDI-UHFFFAOYSA-N 0 0 114.104 -0.130 50 0 in-vitro ABAARN CCCN1CCNCC1=O 15015289 343041049 /nfs/dbraw/zinc/04/10/49/343041049.db2.gz TUJPZNOIDMQOSD-UHFFFAOYSA-N 0 0 142.202 -0.172 50 0 ABAARN C[C@H]1NCCN(C)C1=O 15015303 343041062 /nfs/dbraw/zinc/04/10/62/343041062.db2.gz YQJJLFIFLZHBSB-RXMQYKEDSA-N 0 0 128.175 -0.564 50 0 in-vitro ABAARN CC(C)N1CCNCC1=O 15015288 343041086 /nfs/dbraw/zinc/04/10/86/343041086.db2.gz WAWBBMSQWUPYOW-UHFFFAOYSA-N 0 0 142.202 -0.173 50 0 in-vitro ABAARN CC(C)S(N)(=O)=O 15022148 343041477 /nfs/dbraw/zinc/04/14/77/343041477.db2.gz SJMCLWCCNYAWRQ-UHFFFAOYSA-N 0 0 123.177 -0.317 50 0 in-vitro ABAARN C[C@H]1CC(=O)NC(=S)N1 16608379 343044078 /nfs/dbraw/zinc/04/40/78/343044078.db2.gz QEXSOJQMAYEVMA-VKHMYHEASA-N 0 0 144.199 -0.231 50 0 ABAARN CN1CCN(c2n[nH]c(N)n2)CC1 16698066 343044567 /nfs/dbraw/zinc/04/45/67/343044567.db2.gz OGKMRAGLDFHRGA-UHFFFAOYSA-N 0 0 182.231 -0.861 50 0 in-vitro ABAARN Cc1nc(N)c(=O)[nH]c1C 16973765 343045411 /nfs/dbraw/zinc/04/54/11/343045411.db2.gz OBKVXZGSRBWKGP-UHFFFAOYSA-N 0 0 139.158 -0.031 50 0 ABAARN Cc1nc(N)n(C)n1 17024968 343045531 /nfs/dbraw/zinc/04/55/31/343045531.db2.gz LSSJKEGYOGBWTN-UHFFFAOYSA-N 0 0 112.136 -0.294 50 0 in-vitro ABAARN Cc1nc(N)nn1C 17024971 343045658 /nfs/dbraw/zinc/04/56/58/343045658.db2.gz IUOZPYYXZYMRIJ-UHFFFAOYSA-N 0 0 112.136 -0.294 50 0 in-vitro ABAARN Cc1ncc(CC(N)=O)c(=O)[nH]1 17111345 343045893 /nfs/dbraw/zinc/04/58/93/343045893.db2.gz MNGLBIDUZMKABZ-UHFFFAOYSA-N 0 0 167.168 -0.894 50 0 ABAARN C[C@H]1C(=O)NC(=O)[C@@H]1C 17139671 343045929 /nfs/dbraw/zinc/04/59/29/343045929.db2.gz KKDOXQYWUITYNG-QWWZWVQMSA-N 0 0 127.143 -0.085 50 0 in-vitro ABAARN Cc1cnc(N)[nH]c1=O 17322277 343046401 /nfs/dbraw/zinc/04/64/01/343046401.db2.gz YKUFMYSNUQLIQS-UHFFFAOYSA-N 0 0 125.131 -0.339 50 0 in-vitro ABAARN Cc1ccc(C(N)=O)c(=O)[nH]1 17377414 343046658 /nfs/dbraw/zinc/04/66/58/343046658.db2.gz KCNQARIQPHGIDQ-UHFFFAOYSA-N 0 0 152.153 -0.218 50 0 ABAARN Cc1cc(O)c(C(N)=O)c(=O)[nH]1 17423211 343046916 /nfs/dbraw/zinc/04/69/16/343046916.db2.gz SWBBEZHQQWMONY-UHFFFAOYSA-N 0 0 168.152 -0.512 50 0 in-vitro ABAARN CN1CC(=O)N(C)c2nc[nH]c2C1=O 18143523 343047729 /nfs/dbraw/zinc/04/77/29/343047729.db2.gz QXKVHCBHBWVMLE-UHFFFAOYSA-N 0 0 194.194 -0.542 50 0 ABAARN Cc1nc2nc(N)[nH]c(=O)c2nc1C 17991541 343047952 /nfs/dbraw/zinc/04/79/52/343047952.db2.gz ZKWZUPPXTCQQJL-UHFFFAOYSA-N 0 0 191.194 -0.088 50 0 biogenic,in-vitro ABAARN Cc1cc(=O)[nH]c(NN)n1 18127634 343047953 /nfs/dbraw/zinc/04/79/53/343047953.db2.gz RFKCQKWRFAJRPY-UHFFFAOYSA-N 0 0 140.146 -0.636 50 0 in-vitro ABAARN Cc1c(O)nc(N)[nH]c1=O 18037648 343047978 /nfs/dbraw/zinc/04/79/78/343047978.db2.gz OTFOORSARCXWKK-UHFFFAOYSA-N 0 0 141.130 -0.634 50 0 ABAARN Cc1nc(N)[nH]c(=O)c1CCO 18178968 343048395 /nfs/dbraw/zinc/04/83/95/343048395.db2.gz OJXFZYFYTJJGFU-UHFFFAOYSA-N 0 0 169.184 -0.805 50 0 in-vitro ABAARN O=C1OC[C@@H]2[C@H](O)CCN12 18717329 343048970 /nfs/dbraw/zinc/04/89/70/343048970.db2.gz UJDASDIGQWQAMP-RFZPGFLSSA-N 0 0 143.142 -0.428 50 0 ABAARN CN1C[C@@H](CO)CC1=O 19088414 343049346 /nfs/dbraw/zinc/04/93/46/343049346.db2.gz AEJLDXOAORTQER-YFKPBYRVSA-N 0 0 129.159 -0.543 50 0 in-vitro ABAARN CN1C[C@H](CO)CC1=O 19088417 343049402 /nfs/dbraw/zinc/04/94/02/343049402.db2.gz AEJLDXOAORTQER-RXMQYKEDSA-N 0 0 129.159 -0.543 50 0 in-vitro ABAARN CCn1ncc(N)n1 19088830 343049662 /nfs/dbraw/zinc/04/96/62/343049662.db2.gz VFHNHXVFSOEFFS-UHFFFAOYSA-N 0 0 112.136 -0.120 50 0 in-vitro ABAARN CN1CCC(=O)[C@@H](CCO)C1 19088815 343049674 /nfs/dbraw/zinc/04/96/74/343049674.db2.gz HJYNMCPPXMFGLQ-ZETCQYMHSA-N 0 0 157.213 -0.110 50 0 in-vitro ABAARN CCn1cc(N)nn1 19089904 343049686 /nfs/dbraw/zinc/04/96/86/343049686.db2.gz QQTFIQIFWFHGEU-UHFFFAOYSA-N 0 0 112.136 -0.120 50 0 in-vitro ABAARN CCc1nc(N)nn1C 19089916 343049712 /nfs/dbraw/zinc/04/97/12/343049712.db2.gz SEDFRMHLJGECEU-UHFFFAOYSA-N 0 0 126.163 -0.040 50 0 in-vitro ABAARN CN1CCC(=O)[C@H](CCO)C1 19088818 343049736 /nfs/dbraw/zinc/04/97/36/343049736.db2.gz HJYNMCPPXMFGLQ-SSDOTTSWSA-N 0 0 157.213 -0.110 50 0 in-vitro ABAARN Cc1nnc(CO)o1 19089819 343049789 /nfs/dbraw/zinc/04/97/89/343049789.db2.gz LCLOUZXOEJVYFP-UHFFFAOYSA-N 0 0 114.104 -0.130 50 0 in-vitro ABAARN CC[C@@H]1NCCN(C)C1=O 19090516 343050136 /nfs/dbraw/zinc/05/01/36/343050136.db2.gz TWMDADGNNMFROF-LURJTMIESA-N 0 0 142.202 -0.173 50 0 in-vitro ABAARN CC[C@H]1NCCN(C)C1=O 19090520 343050201 /nfs/dbraw/zinc/05/02/01/343050201.db2.gz TWMDADGNNMFROF-ZCFIWIBFSA-N 0 0 142.202 -0.173 50 0 in-vitro ABAARN Cc1cc(C)n(C[C@@H](O)CO)c(=O)n1 19091237 343050220 /nfs/dbraw/zinc/05/02/20/343050220.db2.gz JSVRIEDMQNZBHE-MRVPVSSYSA-N 0 0 198.222 -0.787 50 0 in-vitro ABAARN Cc1cc(C)n(C[C@H](O)CO)c(=O)n1 19091239 343050340 /nfs/dbraw/zinc/05/03/40/343050340.db2.gz JSVRIEDMQNZBHE-QMMMGPOBSA-N 0 0 198.222 -0.787 50 0 in-vitro ABAARN Cc1nc(C)n(CCO)n1 19092562 343050726 /nfs/dbraw/zinc/05/07/26/343050726.db2.gz AUQNRKJSLNRCKH-UHFFFAOYSA-N 0 0 141.174 -0.113 50 0 in-vitro ABAARN CC[C@@H]1COCC(=O)N1 19092459 343050820 /nfs/dbraw/zinc/05/08/20/343050820.db2.gz CXYFOAYSBFEKMT-RXMQYKEDSA-N 0 0 129.159 -0.089 50 0 in-vitro ABAARN CN(C)c1cn[nH]c(=O)c1 19093011 343051121 /nfs/dbraw/zinc/05/11/21/343051121.db2.gz OIRCIIVBXVVCCE-UHFFFAOYSA-N 0 0 139.158 -0.164 50 0 in-vitro ABAARN Cc1nnc2ccc(NCCO)nn12 19093796 343051173 /nfs/dbraw/zinc/05/11/73/343051173.db2.gz VRKDRVISLKMWRQ-UHFFFAOYSA-N 0 0 193.210 -0.163 50 0 in-vitro ABAARN CN(C)N[C@H]1CCS(=O)(=O)C1 19166964 343051492 /nfs/dbraw/zinc/05/14/92/343051492.db2.gz CEOZQBCJLYYRPZ-LURJTMIESA-N 0 0 178.257 -0.760 50 0 in-vitro ABAARN CCCNN 19167805 343051570 /nfs/dbraw/zinc/05/15/70/343051570.db2.gz UKPBXIFLSVLDPA-UHFFFAOYSA-N 0 0 74.127 -0.140 50 0 in-vitro ABAARN CC[C@@H](O)CNN 19168218 343051603 /nfs/dbraw/zinc/05/16/03/343051603.db2.gz UIQGJTTVVCHBCQ-SCSAIBSYSA-N 0 0 104.153 -0.779 50 0 in-vitro ABAARN Cc1n[nH]c(C)c1S(N)(=O)=O 19260555 343052609 /nfs/dbraw/zinc/05/26/09/343052609.db2.gz MHQFEOHPKNBRIC-UHFFFAOYSA-N 0 0 175.213 -0.326 50 0 in-vitro ABAARN CN1CC[NH+](CC(=O)[O-])CC1 19370162 343053322 /nfs/dbraw/zinc/05/33/22/343053322.db2.gz JCXZKUZXVQKENT-UHFFFAOYSA-N 0 0 158.201 -0.682 50 0 in-vitro ABAARN CN1CC[NH+](CCC(=O)[O-])CC1 19362216 343053592 /nfs/dbraw/zinc/05/35/92/343053592.db2.gz JSHLMMUXJIDENZ-UHFFFAOYSA-N 0 0 172.228 -0.292 50 0 in-vitro ABAARN C[N@@H+]1CCO[C@@H](C(=O)[O-])C1 19686074 343057998 /nfs/dbraw/zinc/05/79/98/343057998.db2.gz LJIYTRWQOOXPCZ-RXMQYKEDSA-N 0 0 145.158 -0.598 50 0 ABAARN CN(C)C(=O)Cn1cc(N)cn1 19686116 343058081 /nfs/dbraw/zinc/05/80/81/343058081.db2.gz AURGRUDLXONNHV-UHFFFAOYSA-N 0 0 168.200 -0.447 50 0 in-vitro ABAARN CN1CC[N@H+](C)[C@@H](CC(=O)[O-])C1 19735416 343059288 /nfs/dbraw/zinc/05/92/88/343059288.db2.gz KOKQHWWFKGJYCZ-ZETCQYMHSA-N 0 0 172.228 -0.293 50 0 ABAARN Cc1n[nH]c(-n2cnnc2)c1N 19737398 343060090 /nfs/dbraw/zinc/06/00/90/343060090.db2.gz JTYJPOVZVLZEQR-UHFFFAOYSA-N 0 0 164.172 -0.119 50 0 ABAARN CN(C)S(=O)(=O)CCCO 19780371 343060325 /nfs/dbraw/zinc/06/03/25/343060325.db2.gz LWSKLRVAQWDDGZ-UHFFFAOYSA-N 0 0 167.230 -0.740 50 0 in-vitro ABAARN CC(C)NC(=O)Cn1cc(N)cn1 19810507 343060726 /nfs/dbraw/zinc/06/07/26/343060726.db2.gz GQYXZLRIUQHFMV-UHFFFAOYSA-N 0 0 182.227 -0.010 50 0 ABAARN C[C@H](C(=O)[O-])[NH+]1CCN(C)CC1 19822131 343061349 /nfs/dbraw/zinc/06/13/49/343061349.db2.gz LZRLSYGKEOASIP-SSDOTTSWSA-N 0 0 172.228 -0.293 50 0 in-vitro ABAARN Cc1cc(S(N)(=O)=O)cnc1N 19815460 343061448 /nfs/dbraw/zinc/06/14/48/343061448.db2.gz ROPQEOZKSJQEID-UHFFFAOYSA-N 0 0 187.224 -0.380 50 0 ABAARN Cc1nn(CC(N)=O)c(C)c1N 19869426 343062526 /nfs/dbraw/zinc/06/25/26/343062526.db2.gz RRSRWMPCWJFBCI-UHFFFAOYSA-N 0 0 168.200 -0.433 50 0 ABAARN CN1CNC(=S)NC1 19851836 343062565 /nfs/dbraw/zinc/06/25/65/343062565.db2.gz WMTPKWUDOPDAIS-UHFFFAOYSA-N 0 0 131.204 -0.278 50 0 ABAARN CC[C@H](C(=O)[O-])[NH+]1CCNCC1 19933058 343064605 /nfs/dbraw/zinc/06/46/05/343064605.db2.gz WQPQOMYHQHFIIH-SSDOTTSWSA-N 0 0 172.228 -0.245 50 0 in-vitro ABAARN CN1CCN(S(C)(=O)=O)CC1 19973452 343065732 /nfs/dbraw/zinc/06/57/32/343065732.db2.gz YDOGEBDDNZDNJY-UHFFFAOYSA-N 0 0 178.257 -0.807 50 0 ABAARN CN(C=O)C[P@@](=O)([O-])C[NH+](C)C 19996272 343065904 /nfs/dbraw/zinc/06/59/04/343065904.db2.gz YCLVOFMZUPLMAA-UHFFFAOYSA-N 0 0 194.171 -0.178 50 0 ABAARN CC(=O)N[C@@H]1[C@@H]2CN3CC[C@@H](O2)[C@@H]13 20111768 343067620 /nfs/dbraw/zinc/06/76/20/343067620.db2.gz BWGXNGORZPWYGZ-XAVMHZPKSA-N 0 0 182.223 -0.654 50 0 biogenic ABAARN Cc1nnc(=O)[nH]c1C 20159882 343068259 /nfs/dbraw/zinc/06/82/59/343068259.db2.gz GRAVXJYUIATAAN-UHFFFAOYSA-N 0 0 125.131 -0.218 50 0 in-vitro ABAARN C[C@H](C(=O)[O-])[NH+]1CCNCC1 20216302 343069351 /nfs/dbraw/zinc/06/93/51/343069351.db2.gz ZZRODMZSMBWYDR-ZCFIWIBFSA-N 0 0 158.201 -0.635 50 0 in-vitro ABAARN CN1CCN(CC(=O)NC2CC2)CC1 20220138 343070037 /nfs/dbraw/zinc/07/00/37/343070037.db2.gz QEWLONVLDHNSMO-UHFFFAOYSA-N 0 0 197.282 -0.488 50 0 ABAARN NC1=C(C(=O)[O-])CCC[NH2+]1 21948320 343075651 /nfs/dbraw/zinc/07/56/51/343075651.db2.gz QZOKFRCTNBDBLY-UHFFFAOYSA-N 0 0 142.158 -0.375 50 0 ABAARN C[NH+](C)CCn1nn[n-]c1=S 20283546 343071174 /nfs/dbraw/zinc/07/11/74/343071174.db2.gz ODDAWJGQWOGBCX-UHFFFAOYSA-N 0 0 173.245 -0.477 50 0 in-vitro ABAARN Cc1n[nH]c(=O)c(C(N)=O)c1C 20283854 343071422 /nfs/dbraw/zinc/07/14/22/343071422.db2.gz GQLSAEJRIMHPAK-UHFFFAOYSA-N 0 0 167.168 -0.514 50 0 in-vitro ABAARN CN(C)CC[NH2+]CC(=O)[O-] 20376733 343072364 /nfs/dbraw/zinc/07/23/64/343072364.db2.gz UHNLLJODJTUSBJ-UHFFFAOYSA-N 0 0 146.190 -0.778 50 0 ABAARN CN1CCc2[nH]nc(N)c2C1 20386686 343072766 /nfs/dbraw/zinc/07/27/66/343072766.db2.gz BKJUUCHAWNTSCF-UHFFFAOYSA-N 0 0 152.201 -0.020 50 0 ABAARN Cc1ncc(N)c(=O)[nH]1 20387787 343072881 /nfs/dbraw/zinc/07/28/81/343072881.db2.gz AIFSFPXTFOBDNI-UHFFFAOYSA-N 0 0 125.131 -0.339 50 0 in-vitro ABAARN Cc1n[nH]c(=S)n1CC(N)=O 20588608 343074322 /nfs/dbraw/zinc/07/43/22/343074322.db2.gz HGADUKJBSPVNRC-UHFFFAOYSA-N 0 0 172.213 -0.266 50 0 in-vitro ABAARN C[NH+](C)CCn1cc(C(=O)[O-])nn1 20596825 343074909 /nfs/dbraw/zinc/07/49/09/343074909.db2.gz SKYLJQFZVSJJJX-UHFFFAOYSA-N 0 0 184.199 -0.462 50 0 in-vitro ABAARN Cc1noc(CN)n1 21514563 343075640 /nfs/dbraw/zinc/07/56/40/343075640.db2.gz NPBUMVMXXGQOEG-UHFFFAOYSA-N 0 0 113.120 -0.163 50 0 in-vitro ABAARN C[C@H](N)c1nc(-c2nc[nH]n2)no1 21519374 343075817 /nfs/dbraw/zinc/07/58/17/343075817.db2.gz NCMNXQVRQRITLB-VKHMYHEASA-N 0 0 180.171 -0.126 50 0 ABAARN Cc1cc(C)nc(S(N)(=O)=O)n1 21983126 343076988 /nfs/dbraw/zinc/07/69/88/343076988.db2.gz JRDPRXWPTQTRLO-UHFFFAOYSA-N 0 0 187.224 -0.259 50 0 ABAARN Cc1n[nH]c(=O)o1 22112808 343078753 /nfs/dbraw/zinc/07/87/53/343078753.db2.gz NNXROHRFMWHXNH-UHFFFAOYSA-N 0 0 100.077 -0.329 50 0 in-vitro ABAARN CN1C=[NH+][C@H](C(=O)[O-])C1 22000671 343077631 /nfs/dbraw/zinc/07/76/31/343077631.db2.gz JTVVSXUNUZSZBS-BYPYZUCNSA-N 0 0 128.131 -0.587 50 0 biogenic ABAARN CN1C=[NH+][C@@H](C(=O)[O-])C1 22000675 343077673 /nfs/dbraw/zinc/07/76/73/343077673.db2.gz JTVVSXUNUZSZBS-SCSAIBSYSA-N 0 0 128.131 -0.587 50 0 biogenic ABAARN CCn1c(=O)[nH]c2[nH]nc(C)c2c1=O 22126885 343079220 /nfs/dbraw/zinc/07/92/20/343079220.db2.gz LIXWBVGMZBSYKZ-UHFFFAOYSA-N 0 0 194.194 -0.259 50 0 ABAARN C[C@H]1CN(C(N)=S)CCO1 22167356 343079745 /nfs/dbraw/zinc/07/97/45/343079745.db2.gz AYLOVDWBOPJSNE-YFKPBYRVSA-N 0 0 160.242 -0.049 50 0 in-vitro ABAARN O=C1NCCCC[C@H]1CO 23703317 343084021 /nfs/dbraw/zinc/08/40/21/343084021.db2.gz IUQLVHINRWUEGT-LURJTMIESA-N 0 0 143.186 -0.105 50 0 ABAARN O=C([O-])[C@H]1[C@H]2C[NH2+]CC[C@H]21 23929606 343085319 /nfs/dbraw/zinc/08/53/19/343085319.db2.gz ACLOABGXXHOMFW-NGJCXOISSA-N 0 0 141.170 -0.074 50 0 ABAARN CCc1nnc2n1CCNC2 24539693 343085740 /nfs/dbraw/zinc/08/57/40/343085740.db2.gz KYAGGLONXREQED-UHFFFAOYSA-N 0 0 152.201 -0.056 50 0 in-vitro ABAARN Cc1c(N)ncnc1N 25491255 343086230 /nfs/dbraw/zinc/08/62/30/343086230.db2.gz NHIKBFQTZBUUHI-UHFFFAOYSA-N 0 0 124.147 -0.051 50 0 ABAARN CN(C)c1cc(N)nc(N)n1 25491225 343086351 /nfs/dbraw/zinc/08/63/51/343086351.db2.gz GKMMQUTWKHZKMT-UHFFFAOYSA-N 0 0 153.189 -0.293 50 0 in-vitro ABAARN CN1CCC(=O)N2CCN=C12 25624510 343086924 /nfs/dbraw/zinc/08/69/24/343086924.db2.gz QSTYPVLKHSQITM-UHFFFAOYSA-N 0 0 153.185 -0.480 50 0 ABAARN CC(C)OC(=O)[C@@H](N)CO 25623756 343087032 /nfs/dbraw/zinc/08/70/32/343087032.db2.gz DETDCGYOOXTNBW-YFKPBYRVSA-N 0 0 147.174 -0.742 50 0 ABAARN CN(C)C1OCCO1 25623654 343087089 /nfs/dbraw/zinc/08/70/89/343087089.db2.gz MPMQNXVIUFUDEP-UHFFFAOYSA-N 0 0 117.148 -0.122 50 0 ABAARN CCn1c(N)cc(=O)n(C)c1=O 25491929 343087149 /nfs/dbraw/zinc/08/71/49/343087149.db2.gz DWCWSRSRTSZFNF-UHFFFAOYSA-N 0 0 169.184 -0.851 50 0 ABAARN O=C1NC(=O)[C@H](C2CCC(O)CC2)N1 25721131 343087179 /nfs/dbraw/zinc/08/71/79/343087179.db2.gz HBYQRGOBVAFPPQ-AHXFUIDQSA-N 0 0 198.222 -0.255 50 0 ABAARN CC(C)OC(=O)[C@H](N)CO 25623764 343087191 /nfs/dbraw/zinc/08/71/91/343087191.db2.gz DETDCGYOOXTNBW-RXMQYKEDSA-N 0 0 147.174 -0.742 50 0 ABAARN Nc1cnc2n1CCOC2 26039426 343087279 /nfs/dbraw/zinc/08/72/79/343087279.db2.gz BOXYGLCLAXTSAI-UHFFFAOYSA-N 0 0 139.158 -0.005 50 0 ABAARN CCc1cc(=O)[nH]c(NN)n1 26420830 343087778 /nfs/dbraw/zinc/08/77/78/343087778.db2.gz WPIOYZBFXCKCMM-UHFFFAOYSA-N 0 0 154.173 -0.382 50 0 ABAARN CNC(=O)C=C1CC(=O)NC(=S)N1 26423613 343087828 /nfs/dbraw/zinc/08/78/28/343087828.db2.gz PUEFXXZLURMQOT-UHFFFAOYSA-N 0 0 199.235 -0.279 50 0 ABAARN Cc1nc(NN)[nH]c(=O)c1C 26420834 343087911 /nfs/dbraw/zinc/08/79/11/343087911.db2.gz WEEFTXRIKBLVTD-UHFFFAOYSA-N 0 0 154.173 -0.328 50 0 ABAARN Cn1cc2[nH]c(N)ncc-2c1=O 26510190 343089159 /nfs/dbraw/zinc/08/91/59/343089159.db2.gz AQMLVPQDQLGHEN-UHFFFAOYSA-N 0 0 164.168 -0.356 50 0 ABAARN CNC(=O)CCN1CCOCC1 26828572 343090419 /nfs/dbraw/zinc/09/04/19/343090419.db2.gz PPDBBEIMLYUYOA-UHFFFAOYSA-N 0 0 172.228 -0.545 50 0 ABAARN C[C@H]1NC(=O)N(C)C1=O 27706950 343091165 /nfs/dbraw/zinc/09/11/65/343091165.db2.gz WCJZFXWWQURWGE-GSVOUGTGSA-N 0 0 128.131 -0.444 50 0 in-vitro ABAARN CC[C@H](C)N1C(=O)N[C@H]2NC(=O)N[C@@H]21 27569584 343091310 /nfs/dbraw/zinc/09/13/10/343091310.db2.gz BVRYVBGSHKVBDY-KVQBGUIXSA-N 0 0 198.226 -0.225 50 0 ABAARN CC[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] 27647391 343091371 /nfs/dbraw/zinc/09/13/71/343091371.db2.gz SZFTXLCIIZILGB-UHNVWZDZSA-N 0 0 174.200 -0.687 50 0 ABAARN CC[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-] 27647396 343091399 /nfs/dbraw/zinc/09/13/99/343091399.db2.gz SZFTXLCIIZILGB-CRCLSJGQSA-N 0 0 174.200 -0.687 50 0 ABAARN Cc1nnc(N)n1C 28531853 343091749 /nfs/dbraw/zinc/09/17/49/343091749.db2.gz VVJZQYADQJXKOC-UHFFFAOYSA-N 0 0 112.136 -0.294 50 0 ABAARN CCc1cc(=O)[nH]c(N)n1 30714364 343092759 /nfs/dbraw/zinc/09/27/59/343092759.db2.gz QDSSWFSXBZSFQO-UHFFFAOYSA-N 0 0 139.158 -0.086 50 0 in-vitro ABAARN CNC(=O)c1c[nH]nc1N 29865936 343092768 /nfs/dbraw/zinc/09/27/68/343092768.db2.gz YBUNJKBHLIWUPV-UHFFFAOYSA-N 0 0 140.146 -0.649 50 0 in-vitro ABAARN CN1CCS(=O)(=O)CC1 29786705 343093080 /nfs/dbraw/zinc/09/30/80/343093080.db2.gz ULZCOWMSBOJCLT-UHFFFAOYSA-N 0 0 149.215 -0.653 50 0 ABAARN CN1CCOC1 31574794 343093703 /nfs/dbraw/zinc/09/37/03/343093703.db2.gz FNKSTXGVEUSZJJ-UHFFFAOYSA-N 0 0 87.122 -0.094 50 0 ABAARN CC(C)S(=O)(=O)CCO 32005708 343095267 /nfs/dbraw/zinc/09/52/67/343095267.db2.gz WXNMEPBMNZFWCC-UHFFFAOYSA-N 0 0 152.215 -0.198 50 0 in-vitro ABAARN CC(C)[C@@H](O)CO 32153722 343098616 /nfs/dbraw/zinc/09/86/16/343098616.db2.gz HJJZIMFAIMUSBW-YFKPBYRVSA-N 0 0 104.149 -0.004 50 0 in-vitro ABAARN CN1CCOC(=O)C1 32150505 343098650 /nfs/dbraw/zinc/09/86/50/343098650.db2.gz NMAIBUJJZUMSPH-UHFFFAOYSA-N 0 0 115.132 -0.525 50 0 ABAARN CN(C=O)C=O 32182275 343100142 /nfs/dbraw/zinc/10/01/42/343100142.db2.gz QWOKUXNYCLUKMH-UHFFFAOYSA-N 0 0 87.078 -0.769 50 0 ABAARN CN(C)c1c(N(C)C)c(=O)c1=O 32207667 343100902 /nfs/dbraw/zinc/10/09/02/343100902.db2.gz FZTBXBIFEDMTMV-UHFFFAOYSA-N 0 0 168.196 -0.585 50 0 ABAARN CNC(=O)c1cnc[nH]1 32249807 343101987 /nfs/dbraw/zinc/10/19/87/343101987.db2.gz FLFMCBMWUDAGSD-UHFFFAOYSA-N 0 0 125.131 -0.231 50 0 ABAARN CN(C)[C@H]1CC[N@H+](CC(=O)[O-])C1 32445518 343102192 /nfs/dbraw/zinc/10/21/92/343102192.db2.gz HWZGMQHONNQZJK-ZETCQYMHSA-N 0 0 172.228 -0.293 50 0 in-vitro ABAARN CN1CCC[N@H+](CC(=O)[O-])CC1 32445507 343102237 /nfs/dbraw/zinc/10/22/37/343102237.db2.gz AFADJPINXSRBIF-UHFFFAOYSA-N 0 0 172.228 -0.292 50 0 in-vitro ABAARN CN1CCC(=O)C1=O 32500788 343102380 /nfs/dbraw/zinc/10/23/80/343102380.db2.gz DHFODCCTNFXCCQ-UHFFFAOYSA-N 0 0 113.116 -0.582 50 0 in-vitro ABAARN CN(C)[C@@H]1CC[N@H+](CC(=O)[O-])C1 32445517 343102434 /nfs/dbraw/zinc/10/24/34/343102434.db2.gz HWZGMQHONNQZJK-SSDOTTSWSA-N 0 0 172.228 -0.293 50 0 in-vitro ABAARN Cc1nnc(CO)n1C 32628128 343102719 /nfs/dbraw/zinc/10/27/19/343102719.db2.gz SUYSEWOAGPULMR-UHFFFAOYSA-N 0 0 127.147 -0.384 50 0 in-vitro ABAARN CN1CCO[C@H](CO)C1 32915159 343103848 /nfs/dbraw/zinc/10/38/48/343103848.db2.gz VGTADGNSGCICTA-LURJTMIESA-N 0 0 131.175 -0.691 50 0 in-vitro ABAARN CN1C(=O)[C@@H]2CSCN2C1=O 34060733 343109326 /nfs/dbraw/zinc/10/93/26/343109326.db2.gz SDGNFOABZNRYRS-BYPYZUCNSA-N 0 0 172.209 -0.047 50 0 ABAARN CN(C)C(=O)CN(C)C(=O)C1CC1 32748057 343103573 /nfs/dbraw/zinc/10/35/73/343103573.db2.gz UQRUBNUAMLQRNQ-UHFFFAOYSA-N 0 0 184.239 -0.057 50 0 ABAARN CN(N)c1cnns1 32911288 343103766 /nfs/dbraw/zinc/10/37/66/343103766.db2.gz TVIYLQKEQPUWBT-UHFFFAOYSA-N 0 0 130.176 -0.152 50 0 ABAARN CN(C)Cc1noc(CO)n1 33414364 343104767 /nfs/dbraw/zinc/10/47/67/343104767.db2.gz VQLPMDKOCKUBRS-UHFFFAOYSA-N 0 0 157.173 -0.377 50 0 in-vitro ABAARN CC(C)N1C[C@H](C(N)=O)CC1=O 33432706 343104988 /nfs/dbraw/zinc/10/49/88/343104988.db2.gz YQHIHBXVCYVWQJ-ZCFIWIBFSA-N 0 0 170.212 -0.271 50 0 ABAARN C[C@](O)(CO)CCO 33605172 343105433 /nfs/dbraw/zinc/10/54/33/343105433.db2.gz XYHGSPUTABMVOC-RXMQYKEDSA-N 0 0 120.148 -0.888 50 0 ABAARN NC(=O)C=Cc1c[nH]cn1 33840534 343106866 /nfs/dbraw/zinc/10/68/66/343106866.db2.gz CKJRUPKSMAKXNR-OWOJBTEDSA-N 0 0 137.142 -0.092 50 0 ABAARN O=NC(=O)C1=CNC=CN1 33849283 343107516 /nfs/dbraw/zinc/10/75/16/343107516.db2.gz XTRGZDUWKWGTGO-UHFFFAOYSA-N 0 0 139.114 -0.215 50 0 ABAARN C[N@@H+]1C[C@@H](O)C[C@H]1C(=O)[O-] 33995324 343108954 /nfs/dbraw/zinc/10/89/54/343108954.db2.gz FMIPNAUMSPFTHK-WHFBIAKZSA-N 0 0 145.158 -0.864 50 0 in-vitro ABAARN CCn1cnnn1 34085302 343110306 /nfs/dbraw/zinc/11/03/06/343110306.db2.gz PZDFYVBXRWSAON-UHFFFAOYSA-N 0 0 98.109 -0.307 50 0 ABAARN C[C@H]1CC(=O)N(C)N1 34121210 343111299 /nfs/dbraw/zinc/11/12/99/343111299.db2.gz GTYIOKFAHJURRV-BYPYZUCNSA-N 0 0 114.148 -0.258 50 0 in-vitro ABAARN CN1CCNC(=O)C1 34129365 343111319 /nfs/dbraw/zinc/11/13/19/343111319.db2.gz KVIZTDNKHOCNAM-UHFFFAOYSA-N 0 0 114.148 -0.952 50 0 in-vitro ABAARN Cc1nn(C)c(C(N)=O)c1N 34162798 343112228 /nfs/dbraw/zinc/11/22/28/343112228.db2.gz MAEONVQIUBKEIF-UHFFFAOYSA-N 0 0 154.173 -0.590 50 0 ABAARN CN1CC(=O)N(C)C1=N 34215718 343113615 /nfs/dbraw/zinc/11/36/15/343113615.db2.gz NQLHETVWDMRIPV-UHFFFAOYSA-N 0 0 127.147 -0.675 50 0 ABAARN CN1CC(=O)N2CCC[C@H]2C1=O 34235456 343114082 /nfs/dbraw/zinc/11/40/82/343114082.db2.gz LERUHVMGZCJXLR-LURJTMIESA-N 0 0 168.196 -0.551 50 0 ABAARN CC(C)[C@@H]([NH3+])[C@H](O)C(=O)[O-] 34306967 343116110 /nfs/dbraw/zinc/11/61/10/343116110.db2.gz GOFAZNNHAIDEBD-UHNVWZDZSA-N 0 0 147.174 -0.585 50 0 ABAARN CC(C)[C@H]([NH3+])[C@@H](O)C(=O)[O-] 34306968 343116331 /nfs/dbraw/zinc/11/63/31/343116331.db2.gz GOFAZNNHAIDEBD-CRCLSJGQSA-N 0 0 147.174 -0.585 50 0 ABAARN CCCCO[C@@H]1NC(=O)NC1=O 34310506 343116361 /nfs/dbraw/zinc/11/63/61/343116361.db2.gz WGPCENSZJMNIQD-LURJTMIESA-N 0 0 172.184 -0.031 50 0 ABAARN C[C@H]1CNCCS1(=O)=O 34412337 343118421 /nfs/dbraw/zinc/11/84/21/343118421.db2.gz SXESUMISQDGBIE-YFKPBYRVSA-N 0 0 149.215 -0.607 50 0 in-vitro ABAARN Cc1cnc(N)c(=O)[nH]1 34477988 343119972 /nfs/dbraw/zinc/11/99/72/343119972.db2.gz YVGTVIOWXKGPRN-UHFFFAOYSA-N 0 0 125.131 -0.339 50 0 ABAARN CC(=O)CS(=O)(=O)N(C)C 34540429 343121392 /nfs/dbraw/zinc/12/13/92/343121392.db2.gz IROLXNFNKMCMCC-UHFFFAOYSA-N 0 0 165.214 -0.533 50 0 ABAARN Cc1[nH]nc(N)c1N 34551955 343121882 /nfs/dbraw/zinc/12/18/82/343121882.db2.gz CERNMDUMVTYODE-UHFFFAOYSA-N 0 0 112.136 -0.117 50 0 in-vitro ABAARN C[C@]1(N)CCC(=O)NC1=O 34581266 343122559 /nfs/dbraw/zinc/12/25/59/343122559.db2.gz WTOYMYCNCNHMRN-LURJTMIESA-N 0 0 142.158 -0.860 50 0 in-vitro ABAARN CNC(=O)CCO 34588017 343122575 /nfs/dbraw/zinc/12/25/75/343122575.db2.gz TWOQEKLRIJBDSY-UHFFFAOYSA-N 0 0 103.121 -0.885 50 0 in-vitro ABAARN C[C@@]1(N)CCC(=O)NC1=O 34581267 343122622 /nfs/dbraw/zinc/12/26/22/343122622.db2.gz WTOYMYCNCNHMRN-ZCFIWIBFSA-N 0 0 142.158 -0.860 50 0 in-vitro ABAARN CN(C)C(=O)OCCO 34582612 343122695 /nfs/dbraw/zinc/12/26/95/343122695.db2.gz STMLNVLDMRLNNZ-UHFFFAOYSA-N 0 0 133.147 -0.323 50 0 ABAARN O=C([O-])[C@H]1C[C@H]2C[C@H]2[NH2+]1 34595863 343122801 /nfs/dbraw/zinc/12/28/01/343122801.db2.gz XBEMWFUKTKDJKP-UOWFLXDJSA-N 0 0 127.143 -0.179 50 0 ABAARN CN1CCCS1(=O)=O 34592300 343122946 /nfs/dbraw/zinc/12/29/46/343122946.db2.gz GGUJLVPQFOPIJU-UHFFFAOYSA-N 0 0 135.188 -0.348 50 0 in-vitro ABAARN CNCC(=O)OC 34781262 343125064 /nfs/dbraw/zinc/12/50/64/343125064.db2.gz VXGABWCSZZWXPC-UHFFFAOYSA-N 0 0 103.121 -0.621 50 0 in-vitro ABAARN CC[C@H]1CNC(=O)CN1 34797533 343125098 /nfs/dbraw/zinc/12/50/98/343125098.db2.gz IBIZGOHPUHJPNV-YFKPBYRVSA-N 0 0 128.175 -0.516 50 0 ABAARN CC[C@@H]1CNC(=O)CN1 34797532 343125124 /nfs/dbraw/zinc/12/51/24/343125124.db2.gz IBIZGOHPUHJPNV-RXMQYKEDSA-N 0 0 128.175 -0.516 50 0 ABAARN CN(C)C(=O)c1nc(CN)no1 34924902 343125422 /nfs/dbraw/zinc/12/54/22/343125422.db2.gz FOIOQCOETOBFJJ-UHFFFAOYSA-N 0 0 170.172 -0.770 50 0 ABAARN CNC(=O)c1c(N)n[nH]c1C 34976343 343127009 /nfs/dbraw/zinc/12/70/09/343127009.db2.gz JUCOMRQLXCJQTF-UHFFFAOYSA-N 0 0 154.173 -0.340 50 0 in-vitro ABAARN CC(C)N1C(=O)CNC1=O 35133142 343128813 /nfs/dbraw/zinc/12/88/13/343128813.db2.gz AWUINPKCHSKCIS-UHFFFAOYSA-N 0 0 142.158 -0.053 50 0 in-vitro ABAARN C[C@H](C1CC1)N(C)S(N)(=O)=O 35207846 343130344 /nfs/dbraw/zinc/13/03/44/343130344.db2.gz 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in-vitro ABAARN CN(C)C(=O)CO 36757553 343148912 /nfs/dbraw/zinc/14/89/12/343148912.db2.gz JNQVLKWNKVMFBN-UHFFFAOYSA-N 0 0 103.121 -0.933 50 0 in-vitro ABAARN CNC(=O)[C@H](C)O 36757534 343148939 /nfs/dbraw/zinc/14/89/39/343148939.db2.gz BNWQAQKMWJQTQU-VKHMYHEASA-N 0 0 103.121 -0.887 50 0 ABAARN C[C@H](O)C(=O)NC1CC1 36757536 343149067 /nfs/dbraw/zinc/14/90/67/343149067.db2.gz UZAWKODJIOYAJG-BYPYZUCNSA-N 0 0 129.159 -0.354 50 0 in-vitro ABAARN CNC(=O)[C@@H](C)O 36757535 343149156 /nfs/dbraw/zinc/14/91/56/343149156.db2.gz BNWQAQKMWJQTQU-GSVOUGTGSA-N 0 0 103.121 -0.887 50 0 ABAARN C[NH+](C)CCCN1C(=O)[N-]C(=O)C1=O 36927271 343154827 /nfs/dbraw/zinc/15/48/27/343154827.db2.gz ULBHAMCSYGFWHU-UHFFFAOYSA-N 0 0 199.210 -0.984 50 0 in-vitro ABAARN CC(C)N(C)S(N)(=O)=O 36924396 343154868 /nfs/dbraw/zinc/15/48/68/343154868.db2.gz PJNPCKSPJXQBHH-UHFFFAOYSA-N 0 0 152.219 -0.470 50 0 in-vitro ABAARN CN(C1CC1)S(N)(=O)=O 37024043 343157840 /nfs/dbraw/zinc/15/78/40/343157840.db2.gz 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343172973 /nfs/dbraw/zinc/17/29/73/343172973.db2.gz LCXAFSYDJOFYKE-UHFFFAOYSA-N 0 0 192.284 -0.370 50 0 in-vitro ABAARN Cc1n[nH]cc1S(N)(=O)=O 37730507 343176840 /nfs/dbraw/zinc/17/68/40/343176840.db2.gz MIMXTAARSXTZJH-UHFFFAOYSA-N 0 0 161.186 -0.634 50 0 ABAARN Cc1n[nH]cc1S(=O)(=O)N(C)C 37731042 343176857 /nfs/dbraw/zinc/17/68/57/343176857.db2.gz QZGSRWXHMREZDN-UHFFFAOYSA-N 0 0 189.240 -0.032 50 0 ABAARN CN(C)S(=O)(=O)c1cn[nH]c1 37744656 343177107 /nfs/dbraw/zinc/17/71/07/343177107.db2.gz HEIPZBCMZXCIPT-UHFFFAOYSA-N 0 0 175.213 -0.340 50 0 in-vitro ABAARN CNC(=O)[C@@H](O)CCSC 38522837 343188614 /nfs/dbraw/zinc/18/86/14/343188614.db2.gz RTZNEWYJXRCWJR-YFKPBYRVSA-N 0 0 163.242 -0.154 50 0 ABAARN CNC(=O)[C@H](O)CCSC 38522836 343188734 /nfs/dbraw/zinc/18/87/34/343188734.db2.gz RTZNEWYJXRCWJR-RXMQYKEDSA-N 0 0 163.242 -0.154 50 0 ABAARN CCN1CCNS1(=O)=O 38809988 343190631 /nfs/dbraw/zinc/19/06/31/343190631.db2.gz QMBKAHXYOGCVSQ-UHFFFAOYSA-N 0 0 150.203 -0.844 50 0 ABAARN NC(=O)c1c[nH]c(=S)[nH]c1=O 38862307 343191464 /nfs/dbraw/zinc/19/14/64/343191464.db2.gz NCQPOWOIQVRWHJ-UHFFFAOYSA-N 0 0 171.181 -0.056 50 0 ABAARN Cc1n[nH]c(C(N)=O)n1 38891745 343191932 /nfs/dbraw/zinc/19/19/32/343191932.db2.gz ZPNCOOJXSBCCQR-UHFFFAOYSA-N 0 0 126.119 -0.788 50 0 in-vitro ABAARN Cc1c(N)nc[nH]c1=O 39053130 343194282 /nfs/dbraw/zinc/19/42/82/343194282.db2.gz USUKYQBTLDFRBC-UHFFFAOYSA-N 0 0 125.131 -0.339 50 0 in-vitro ABAARN Cc1nc(NN)cc(=O)[nH]1 39053354 343194361 /nfs/dbraw/zinc/19/43/61/343194361.db2.gz RSZIADAQOIEXHP-UHFFFAOYSA-N 0 0 140.146 -0.636 50 0 ABAARN CC1(C)C[NH2+][C@H](C(=O)[O-])CO1 39058083 343194655 /nfs/dbraw/zinc/19/46/55/343194655.db2.gz GNGXTWQIBWAVCJ-YFKPBYRVSA-N 0 0 159.185 -0.162 50 0 in-vitro ABAARN Cc1cnn(C[C@H]([NH3+])C(=O)[O-])c1 39058726 343194704 /nfs/dbraw/zinc/19/47/04/343194704.db2.gz JXRHDPPYXAWPOT-LURJTMIESA-N 0 0 169.184 -0.397 50 0 biogenic,in-vitro ABAARN Cc1cnn(C)c1S(N)(=O)=O 39053888 343194707 /nfs/dbraw/zinc/19/47/07/343194707.db2.gz 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39063729 343195404 /nfs/dbraw/zinc/19/54/04/343195404.db2.gz VDIARKOFXBRNIY-UHFFFAOYSA-N 0 0 139.158 -0.220 50 0 in-vitro ABAARN CC1(C)OC[C@@H](C(N)=O)O1 39064426 343195587 /nfs/dbraw/zinc/19/55/87/343195587.db2.gz HOCSXIPNJMSKQB-BYPYZUCNSA-N 0 0 145.158 -0.377 50 0 ABAARN CCn1ncc(C(N)=O)c1N 39064929 343195848 /nfs/dbraw/zinc/19/58/48/343195848.db2.gz DRJKLZIXFHNLHX-UHFFFAOYSA-N 0 0 154.173 -0.416 50 0 ABAARN CNC(=O)c1cccc(=O)[nH]1 39064805 343195885 /nfs/dbraw/zinc/19/58/85/343195885.db2.gz ZZWSXEDSNLRKAC-UHFFFAOYSA-N 0 0 152.153 -0.266 50 0 ABAARN Cc1nnnn1C(=O)N(C)C 39064974 343195917 /nfs/dbraw/zinc/19/59/17/343195917.db2.gz IYKGNJYYLJAEFL-UHFFFAOYSA-N 0 0 155.161 -0.489 50 0 ABAARN CN(C)C(=O)[C@@H]1COCCN1 39065217 343195946 /nfs/dbraw/zinc/19/59/46/343195946.db2.gz XLWHSKYTKDHWMS-LURJTMIESA-N 0 0 158.201 -0.937 50 0 ABAARN Cc1cc(=O)[nH]c(=O)n1C 39074065 343196268 /nfs/dbraw/zinc/19/62/68/343196268.db2.gz OCUWGDBSGJMUNG-UHFFFAOYSA-N 0 0 140.142 -0.618 50 0 ABAARN CC(C)N1CCNC(=O)C1=O 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343211909 /nfs/dbraw/zinc/21/19/09/343211909.db2.gz NCIQEIXIJUVLJG-UHFFFAOYSA-N 0 0 156.141 -0.213 50 0 ABAARN CC1(C)NC(=O)CC1=O 39616269 343213323 /nfs/dbraw/zinc/21/33/23/343213323.db2.gz VZRDHBPVJBGCAX-UHFFFAOYSA-N 0 0 127.143 -0.146 50 0 in-vitro ABAARN C[C@H]1OCCNC1=O 39647942 343213686 /nfs/dbraw/zinc/21/36/86/343213686.db2.gz LEGKNUIZNFTVBI-SCSAIBSYSA-N 0 0 115.132 -0.479 50 0 in-vitro ABAARN CNC(=O)CSc1n[nH]c(C)n1 39763731 343213985 /nfs/dbraw/zinc/21/39/85/343213985.db2.gz QBEIHNDENRXKOT-UHFFFAOYSA-N 0 0 186.240 -0.049 50 0 ABAARN CC(C)OCCN1CCNC(=O)C1 39990586 343214683 /nfs/dbraw/zinc/21/46/83/343214683.db2.gz ZJVPSIIVIGHLQH-UHFFFAOYSA-N 0 0 186.255 -0.157 50 0 ABAARN CC1(C)NC(=O)N(N)C1=O 40166087 343215274 /nfs/dbraw/zinc/21/52/74/343215274.db2.gz YKFDXIVYGSNJFX-UHFFFAOYSA-N 0 0 143.146 -0.810 50 0 ABAARN Cc1ccn(Cc2nc(N)n[nH]2)n1 40162967 343215413 /nfs/dbraw/zinc/21/54/13/343215413.db2.gz MWHXOZKAXORNQV-UHFFFAOYSA-N 0 0 178.199 -0.060 50 0 ABAARN C[C@]1(C2CC2)NC(=O)N(N)C1=O 40166092 343215503 /nfs/dbraw/zinc/21/55/03/343215503.db2.gz XQRPDMBGNIPQRL-SSDOTTSWSA-N 0 0 169.184 -0.419 50 0 in-vitro ABAARN Cc1nn(C)c(C)c1NC(=O)C(N)=O 40288086 343216385 /nfs/dbraw/zinc/21/63/85/343216385.db2.gz OTNUPIHKOVVOIL-UHFFFAOYSA-N 0 0 196.210 -0.539 50 0 ABAARN CN1CC[NH+](C2(C(=O)[O-])CC2)CC1 40544617 343220026 /nfs/dbraw/zinc/22/00/26/343220026.db2.gz MRHYWUGHRMFLSJ-UHFFFAOYSA-N 0 0 184.239 -0.149 50 0 ABAARN CN(CCO)C(=O)C(C)(C)[NH3+] 40923488 343223983 /nfs/dbraw/zinc/22/39/83/343223983.db2.gz VPLSZWATMRAGOZ-UHFFFAOYSA-N 0 0 160.217 -0.826 50 0 ABAARN COC(=O)CNC(=O)C(C)(C)[NH3+] 40922678 343224122 /nfs/dbraw/zinc/22/41/22/343224122.db2.gz XNQRKHDHRNKTFW-UHFFFAOYSA-N 0 0 174.200 -0.987 50 0 ABAARN CCCC(=O)NCC(N)=O 41167008 343230499 /nfs/dbraw/zinc/23/04/99/343230499.db2.gz CAINLOUHJHDMAO-UHFFFAOYSA-N 0 0 144.174 -0.612 50 0 ABAARN C[C@H]([NH3+])c1n[nH]c(=O)[n-]1 42040496 343236962 /nfs/dbraw/zinc/23/69/62/343236962.db2.gz PBKRNEMONDWDIV-REOHCLBHSA-N 0 0 128.135 -0.470 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CN(C)C[C@@](C)([NH3+])C(=O)[O-] 45232191 343271677 /nfs/dbraw/zinc/27/16/77/343271677.db2.gz OBUDYEHHRACEGN-ZCFIWIBFSA-N 0 0 146.190 -0.650 50 0 ABAARN Cc1c(N)cnn1CCO 48218385 343273934 /nfs/dbraw/zinc/27/39/34/343273934.db2.gz UTELQZJJGIPZJC-UHFFFAOYSA-N 0 0 141.174 -0.234 50 0 ABAARN C[C@H](O)CN1CCCC1=O 48235599 343274091 /nfs/dbraw/zinc/27/40/91/343274091.db2.gz BWUPRIKMZACLJO-LURJTMIESA-N 0 0 143.186 -0.010 50 0 in-vitro ABAARN CCc1nnc(CO)[nH]1 48630802 343274909 /nfs/dbraw/zinc/27/49/09/343274909.db2.gz MHPSRAZVFRZKCR-UHFFFAOYSA-N 0 0 127.147 -0.141 50 0 in-vitro ABAARN CC(C)OCCS(N)(=O)=O 49260198 343275191 /nfs/dbraw/zinc/27/51/91/343275191.db2.gz GKJHQLWUYZPBMH-UHFFFAOYSA-N 0 0 167.230 -0.300 50 0 in-vitro ABAARN CC[C@@H]1NC(=O)[C@H]2CCCN2C1=O 49453835 343275716 /nfs/dbraw/zinc/27/57/16/343275716.db2.gz ZYQUJMZZIMIATO-NKWVEPMBSA-N 0 0 182.223 -0.114 50 0 ABAARN CC[C@H]1NC(=O)[C@H]2CCCN2C1=O 49453834 343275725 /nfs/dbraw/zinc/27/57/25/343275725.db2.gz ZYQUJMZZIMIATO-RNFRBKRXSA-N 0 0 182.223 -0.114 50 0 ABAARN CN1CCN(C(=O)CCC(N)=O)CC1 49811986 343277270 /nfs/dbraw/zinc/27/72/70/343277270.db2.gz VCQICGXPMCVNDC-UHFFFAOYSA-N 0 0 199.254 -0.974 50 0 ABAARN CNC(=O)c1ccc(N)nn1 50697527 343285746 /nfs/dbraw/zinc/28/57/46/343285746.db2.gz MMVSAUAUMHNROL-UHFFFAOYSA-N 0 0 152.157 -0.582 50 0 ABAARN CN(C)C(=O)c1ccc(N)nn1 50696765 343285992 /nfs/dbraw/zinc/28/59/92/343285992.db2.gz CPPDAMJIRKKVBQ-UHFFFAOYSA-N 0 0 166.184 -0.239 50 0 ABAARN CC[C@H](O)C(N)=O 50977088 343287480 /nfs/dbraw/zinc/28/74/80/343287480.db2.gz UUXHICUVBOTXQS-VKHMYHEASA-N 0 0 103.121 -0.757 50 0 in-vitro ABAARN C[NH+]1CCN(C/C=C/C(=O)[O-])CC1 51859347 343294495 /nfs/dbraw/zinc/29/44/95/343294495.db2.gz NCLGAECLOUYEEU-NSCUHMNNSA-N 0 0 184.239 -0.125 50 0 in-vitro ABAARN C[C@H]1CNCCN1S(C)(=O)=O 54371865 343322267 /nfs/dbraw/zinc/32/22/67/343322267.db2.gz PSZFGHUEAYIHLB-LURJTMIESA-N 0 0 178.257 -0.760 50 0 in-vitro ABAARN COc1nccnc1C(=N)N 54380465 343322815 /nfs/dbraw/zinc/32/28/15/343322815.db2.gz ZUEQLOKLSTUHKE-UHFFFAOYSA-N 0 0 152.157 -0.231 50 0 ABAARN CCc1nc(N)n(C)n1 54404608 343323363 /nfs/dbraw/zinc/32/33/63/343323363.db2.gz GUYRJILQXBQXHO-UHFFFAOYSA-N 0 0 126.163 -0.040 50 0 ABAARN Cc1cn(CCO)nc1N 54404837 343323740 /nfs/dbraw/zinc/32/37/40/343323740.db2.gz LGPFTDILVKZMRC-UHFFFAOYSA-N 0 0 141.174 -0.234 50 0 in-vitro ABAARN C[N@@H+]1CC=C[C@H]1C(=O)[O-] 54956887 343332115 /nfs/dbraw/zinc/33/21/15/343332115.db2.gz IXTVQMZAYAYIJB-YFKPBYRVSA-N 0 0 127.143 -0.059 50 0 ABAARN CN(C)[C@H]1C[NH2+][C@H](C(=O)[O-])C1 54956941 343332133 /nfs/dbraw/zinc/33/21/33/343332133.db2.gz TYSMGLNAVKBLPB-RITPCOANSA-N 0 0 158.201 -0.637 50 0 ABAARN Cc1nc(N)ncc1S(C)(=O)=O 54957057 343332218 /nfs/dbraw/zinc/33/22/18/343332218.db2.gz VHUNLEASJZCILL-UHFFFAOYSA-N 0 0 187.224 -0.229 50 0 in-vitro ABAARN CN(C)C(=O)c1nc(N)n[nH]1 54957009 343332380 /nfs/dbraw/zinc/33/23/80/343332380.db2.gz LHFFZPOUFUWQOT-UHFFFAOYSA-N 0 0 155.161 -0.911 50 0 in-vitro ABAARN C[N@@H+]1CC=C[C@@H]1C(=O)[O-] 54956885 343332381 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ABAARN C1=CCNNC1 59206970 343342980 /nfs/dbraw/zinc/34/29/80/343342980.db2.gz WNSPCCWAAVHWIM-UHFFFAOYSA-N 0 0 84.122 -0.350 50 0 ABAARN Cc1c(N)c(C)n(C)c(=O)c1C(N)=O 59270595 343343666 /nfs/dbraw/zinc/34/36/66/343343666.db2.gz YGWXZXCGMWTQSZ-UHFFFAOYSA-N 0 0 195.222 -0.317 50 0 in-vitro ABAARN CN(C)N 59447665 343345155 /nfs/dbraw/zinc/34/51/55/343345155.db2.gz RHUYHJGZWVXEHW-UHFFFAOYSA-N 0 0 60.100 -0.578 50 0 in-vitro ABAARN CN(C)O 59543689 343345801 /nfs/dbraw/zinc/34/58/01/343345801.db2.gz VMESOKCXSYNAKD-UHFFFAOYSA-N 0 0 61.084 -0.063 50 0 ABAARN O=C1CCN(C(=O)C2CC2)CCN1 59939418 343349365 /nfs/dbraw/zinc/34/93/65/343349365.db2.gz QKUJLKLVYOHPBY-UHFFFAOYSA-N 0 0 182.223 -0.255 50 0 ABAARN CCC(=O)N1CC[C@@H](O)C1 61704229 343360916 /nfs/dbraw/zinc/36/09/16/343360916.db2.gz DKPZUBJRAYHHQC-ZCFIWIBFSA-N 0 0 143.186 -0.010 50 0 in-vitro ABAARN CC(C)S(=O)(=O)N1CC[C@H](O)C1 61706747 343361261 /nfs/dbraw/zinc/36/12/61/343361261.db2.gz VRUXRDBMNGCNLW-ZETCQYMHSA-N 0 0 193.268 -0.209 50 0 ABAARN Cn1ccnc1N1CC[C@H](O)C1 61707554 343361349 /nfs/dbraw/zinc/36/13/49/343361349.db2.gz LWMGOKPUGBNYFD-ZETCQYMHSA-N 0 0 167.212 -0.009 50 0 ABAARN CC(C)S(=O)(=O)N1CC[C@@H](O)C1 61706748 343361422 /nfs/dbraw/zinc/36/14/22/343361422.db2.gz VRUXRDBMNGCNLW-SSDOTTSWSA-N 0 0 193.268 -0.209 50 0 ABAARN C[C@H]1CN(S(C)(=O)=O)CCN1 62566834 343375772 /nfs/dbraw/zinc/37/57/72/343375772.db2.gz AHXSBNBPHMFXGQ-LURJTMIESA-N 0 0 178.257 -0.760 50 0 ABAARN CC1(C)CN(S(C)(=O)=O)CCN1 62567674 343376542 /nfs/dbraw/zinc/37/65/42/343376542.db2.gz XGPSKFQWNTUFSH-UHFFFAOYSA-N 0 0 192.284 -0.370 50 0 in-vitro ABAARN Cc1cc(N)nc(CO)n1 62701775 343377381 /nfs/dbraw/zinc/37/73/81/343377381.db2.gz OJZIUFUOBWPRAX-UHFFFAOYSA-N 0 0 139.158 -0.140 50 0 in-vitro ABAARN CCNC(=O)N1CC(O)C1 62809454 343380557 /nfs/dbraw/zinc/38/05/57/343380557.db2.gz QVUZNVSNHYYLRC-UHFFFAOYSA-N 0 0 144.174 -0.608 50 0 ABAARN C[C@@H](O)CNC(=O)c1n[nH]cc1N 62810871 343381362 /nfs/dbraw/zinc/38/13/62/343381362.db2.gz PVEJSGIZTAFRCF-SCSAIBSYSA-N 0 0 184.199 -0.898 50 0 ABAARN Nc1c[nH]nc1C(=O)NC1CC1 62810495 343381400 /nfs/dbraw/zinc/38/14/00/343381400.db2.gz XBVCAUUPWDKEOL-UHFFFAOYSA-N 0 0 166.184 -0.116 50 0 ABAARN Cc1nn(C)c2[nH]c(=O)[nH]c(=O)c12 63110904 343403186 /nfs/dbraw/zinc/40/31/86/343403186.db2.gz KRFICIQQGGJWCX-UHFFFAOYSA-N 0 0 180.167 -0.742 50 0 ABAARN CC[C@@H]1CN([C@@H](C)C(N)=O)CCO1 63245304 343406514 /nfs/dbraw/zinc/40/65/14/343406514.db2.gz YCKFZAGWFMGPKC-JGVFFNPUSA-N 0 0 186.255 -0.029 50 0 ABAARN CC[C@H]1CN([C@@H](C)C(N)=O)CCO1 63245305 343406808 /nfs/dbraw/zinc/40/68/08/343406808.db2.gz YCKFZAGWFMGPKC-YUMQZZPRSA-N 0 0 186.255 -0.029 50 0 ABAARN CC1=CS(=O)(=O)C(=O)N1 67351059 343410757 /nfs/dbraw/zinc/41/07/57/343410757.db2.gz BJCPSDFAQUFIGY-UHFFFAOYSA-N 0 0 147.155 -0.014 50 0 ABAARN CNC(=O)C=C(N)N 67425165 343410821 /nfs/dbraw/zinc/41/08/21/343410821.db2.gz PZKZNGDDVRVCRN-UHFFFAOYSA-N 0 0 115.136 -0.942 50 0 in-vitro ABAARN CN1C[C@@H]([NH3+])C[C@H]1C(=O)[O-] 67425128 343410889 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C[C@@H]1NC(=O)[C@H](C)NC1=O 39524 351268044 /nfs/dbraw/zinc/26/80/44/351268044.db2.gz WWISPHBAYBECQZ-IMJSIDKUSA-N 0 0 142.158 -0.991 50 0 in-vitro ABAARN C[C@@H]1NC(=O)[C@@H](C)NC1=O 39525 351268201 /nfs/dbraw/zinc/26/82/01/351268201.db2.gz WWISPHBAYBECQZ-ZXZARUISSA-N 0 0 142.158 -0.991 50 0 biogenic,in-vitro ABAARN OCC(CO)(CO)c1ccccn1 52978 351269545 /nfs/dbraw/zinc/26/95/45/351269545.db2.gz HPXKELRDJADYGQ-UHFFFAOYSA-N 0 0 183.207 -0.704 50 0 ABAARN C[C@@H](O)c1no[n+]([O-])c1[C@@H](C)O 63696 351269818 /nfs/dbraw/zinc/26/98/18/351269818.db2.gz LPVCGIUNJGKCFC-QWWZWVQMSA-N 0 0 174.156 -0.585 50 0 ABAARN O=c1[nH]c2cccnc2[nH]c1=O 132866 351270360 /nfs/dbraw/zinc/27/03/60/351270360.db2.gz ZTCJWOFMAWQWRD-UHFFFAOYSA-N 0 0 163.136 -0.389 50 0 in-vitro ABAARN c1cn(-c2ccc3nnnn3n2)cn1 110741 351270531 /nfs/dbraw/zinc/27/05/31/351270531.db2.gz SFJQZDUPHQCPCL-UHFFFAOYSA-N 0 0 187.166 -0.295 50 0 ABAARN CCOc1ccc2nnnn2n1 108362 351270670 /nfs/dbraw/zinc/27/06/70/351270670.db2.gz 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/nfs/dbraw/zinc/28/08/91/351280891.db2.gz VQFHWKRNHGHZTK-LURJTMIESA-N 0 0 170.212 -0.353 50 0 in-vitro ABAARN C[C@@H]1C[C@H](NC(N)=O)NC(=O)N1 519573 351281012 /nfs/dbraw/zinc/28/10/12/351281012.db2.gz CZAUMIGWDFREBR-QWWZWVQMSA-N 0 0 172.188 -0.928 50 0 ABAARN ON1CC[C@@]2(O)c3nonc3CC[C@H]12 497841 351281281 /nfs/dbraw/zinc/28/12/81/351281281.db2.gz FEWFJNIYXCOHBF-XPUUQOCRSA-N 0 0 197.194 -0.333 50 0 ABAARN C[C@@H]1NC(=O)N[C@H]2NC(=O)NC[C@H]12 519641 351281430 /nfs/dbraw/zinc/28/14/30/351281430.db2.gz CJNSZGMXFQQMOV-VPENINKCSA-N 0 0 184.199 -0.853 50 0 ABAARN CC(C)C(=O)Nc1nnn(C)n1 526080 351281521 /nfs/dbraw/zinc/28/15/21/351281521.db2.gz MJNGPLNGGSOMFS-UHFFFAOYSA-N 0 0 169.188 -0.195 50 0 ABAARN O=c1cc[nH]c(=O)[nH]1 895045 351281671 /nfs/dbraw/zinc/28/16/71/351281671.db2.gz ISAKRJDGNUQOIC-UHFFFAOYSA-N 0 0 112.088 -0.937 50 0 endogenous,investigational ABAARN OC[C@@H]1CO1 900548 351282847 /nfs/dbraw/zinc/28/28/47/351282847.db2.gz CTKINSOISVBQLD-GSVOUGTGSA-N 0 0 74.079 -0.623 50 0 biogenic,in-vitro ABAARN CCSc1nnc2n(N)cnn12 970265 351282919 /nfs/dbraw/zinc/28/29/19/351282919.db2.gz JCYFCIHKPZNDQM-UHFFFAOYSA-N 0 0 184.228 -0.248 50 0 ABAARN OC[C@H]1CO1 967711 351283114 /nfs/dbraw/zinc/28/31/14/351283114.db2.gz CTKINSOISVBQLD-VKHMYHEASA-N 0 0 74.079 -0.623 50 0 biogenic,in-vitro ABAARN O=c1[nH]cc(Br)c(=O)[nH]1 967318 351283293 /nfs/dbraw/zinc/28/32/93/351283293.db2.gz LQLQRFGHAALLLE-UHFFFAOYSA-N 0 0 190.984 -0.174 50 0 in-vitro ABAARN CC(C)([NH3+])C(=O)[O-] 901801 351283413 /nfs/dbraw/zinc/28/34/13/351283413.db2.gz FUOOLUPWFVMBKG-UHFFFAOYSA-N 0 0 103.121 -0.192 50 0 endogenous,in-man ABAARN O[C@H]1c2ccnn2[C@@H](O)c2ccnn21 1384663 351284106 /nfs/dbraw/zinc/28/41/06/351284106.db2.gz LHXMXXFOAVFFIL-YUMQZZPRSA-N 0 0 192.178 -0.529 50 0 ABAARN OCn1cncn1 1504277 351286201 /nfs/dbraw/zinc/28/62/01/351286201.db2.gz WCRAKJMHCWUABB-UHFFFAOYSA-N 0 0 99.093 -0.772 50 0 ABAARN CC[C@@H](C(N)=O)N1CCCC1=O 1547851 351286997 /nfs/dbraw/zinc/28/69/97/351286997.db2.gz HPHUVLMMVZITSG-LURJTMIESA-N 0 0 170.212 -0.127 50 0 fda ABAARN CC(C)C(=O)NCCO 1566595 351287571 /nfs/dbraw/zinc/28/75/71/351287571.db2.gz WTNTZFRNCHEDOS-UHFFFAOYSA-N 0 0 131.175 -0.249 50 0 ABAARN OC[C@H](O)CF 1577577 351288347 /nfs/dbraw/zinc/28/83/47/351288347.db2.gz PQDNJBQKAXAXBQ-GSVOUGTGSA-N 0 0 94.085 -0.691 50 0 in-vitro ABAARN OCCCOCCCO 1585029 351288539 /nfs/dbraw/zinc/28/85/39/351288539.db2.gz SZXQTJUDPRGNJN-UHFFFAOYSA-N 0 0 134.175 -0.232 50 0 in-vitro ABAARN CCCCOC(=O)C(N)=O 1586740 351289034 /nfs/dbraw/zinc/28/90/34/351289034.db2.gz JQOLMUGUXNNIOR-UHFFFAOYSA-N 0 0 145.158 -0.185 50 0 in-vitro ABAARN OCCOCCOCCOCCO 1591820 351289315 /nfs/dbraw/zinc/28/93/15/351289315.db2.gz UWHCKJMYHZGTIT-UHFFFAOYSA-N 0 0 194.227 -0.979 50 0 in-vitro ABAARN CC(C)([NH3+])COS(=O)(=O)[O-] 1606273 351289750 /nfs/dbraw/zinc/28/97/50/351289750.db2.gz RGXZRDJYNDJZBY-UHFFFAOYSA-N 0 0 169.202 -0.457 50 0 ABAARN OCCCCO 1599375 351290070 /nfs/dbraw/zinc/29/00/70/351290070.db2.gz WERYXYBDKMZEQL-UHFFFAOYSA-N 0 0 90.122 -0.249 50 0 in-vivo ABAARN OCC1OCCO1 1640035 351290584 /nfs/dbraw/zinc/29/05/84/351290584.db2.gz ZAGUSKAXELYWCE-UHFFFAOYSA-N 0 0 104.105 -0.648 50 0 in-vitro ABAARN C[C@@H]1OC[C@H](CO)O1 1634020 351290742 /nfs/dbraw/zinc/29/07/42/351290742.db2.gz ZCYJBTKNPHKPPN-UHNVWZDZSA-N 0 0 118.132 -0.260 50 0 ABAARN C[C@@H]1OC[C@@H](CO)O1 1634018 351290875 /nfs/dbraw/zinc/29/08/75/351290875.db2.gz ZCYJBTKNPHKPPN-RFZPGFLSSA-N 0 0 118.132 -0.260 50 0 ABAARN O=c1[nH]c2c(c(=O)[nH]1)CCC2 1628124 351290964 /nfs/dbraw/zinc/29/09/64/351290964.db2.gz UPLURGSDLNKCSU-UHFFFAOYSA-N 0 0 152.153 -0.448 50 0 in-vitro ABAARN O=c1[nH]cc(Cl)c(=O)[nH]1 1646314 351291365 /nfs/dbraw/zinc/29/13/65/351291365.db2.gz ZFTBZKVVGZNMJR-UHFFFAOYSA-N 0 0 146.533 -0.283 50 0 in-vitro ABAARN OCCC1OCCO1 1651845 351291601 /nfs/dbraw/zinc/29/16/01/351291601.db2.gz BEMQPBBHOUTOIO-UHFFFAOYSA-N 0 0 118.132 -0.258 50 0 ABAARN OCC(F)(F)CO 1665099 351292410 /nfs/dbraw/zinc/29/24/10/351292410.db2.gz AMCKYDINHDOOCB-UHFFFAOYSA-N 0 0 112.075 -0.394 50 0 in-vitro ABAARN C[C@@H]1O[C@H]1CO 1666449 351292450 /nfs/dbraw/zinc/29/24/50/351292450.db2.gz QQHZNUPEBVRUFO-IMJSIDKUSA-N 0 0 88.106 -0.234 50 0 in-vitro ABAARN C[C@@H]1O[C@@H]1CO 1666447 351292543 /nfs/dbraw/zinc/29/25/43/351292543.db2.gz QQHZNUPEBVRUFO-IUYQGCFVSA-N 0 0 88.106 -0.234 50 0 in-vitro ABAARN CCS(=O)(=O)N(C)C 1672272 351293099 /nfs/dbraw/zinc/29/30/99/351293099.db2.gz MORLSCQKZAPYFM-UHFFFAOYSA-N 0 0 137.204 -0.102 50 0 in-vitro ABAARN OCCn1cccn1 1671842 351293251 /nfs/dbraw/zinc/29/32/51/351293251.db2.gz DXFBKDSQMUFYLD-UHFFFAOYSA-N 0 0 112.132 -0.125 50 0 in-vitro ABAARN OC[C@H]1CC[C@H](CO)O1 1672229 351293451 /nfs/dbraw/zinc/29/34/51/351293451.db2.gz YCZZQSFWHFBKMU-PHDIDXHHSA-N 0 0 132.159 -0.481 50 0 in-vitro ABAARN OCn1cccn1 1682023 351293788 /nfs/dbraw/zinc/29/37/88/351293788.db2.gz BYUMAPPWWKNLNX-UHFFFAOYSA-N 0 0 98.105 -0.167 50 0 in-vitro ABAARN C[C@@H](S[C@H](C)C(N)=O)C(N)=O 1686674 351293860 /nfs/dbraw/zinc/29/38/60/351293860.db2.gz LCVCMADEAZAEFX-QWWZWVQMSA-N 0 0 176.241 -0.533 50 0 in-vitro ABAARN OCCN1CC1 1681819 351294148 /nfs/dbraw/zinc/29/41/48/351294148.db2.gz VYONOYYDEFODAJ-UHFFFAOYSA-N 0 0 87.122 -0.706 50 0 in-vitro ABAARN OCC1(O)CCC1 1690993 351295018 /nfs/dbraw/zinc/29/50/18/351295018.db2.gz KTVGYAJQQQUOQX-UHFFFAOYSA-N 0 0 102.133 -0.106 50 0 in-vitro ABAARN O=c1[nH]cc[nH]1 1703063 351295850 /nfs/dbraw/zinc/29/58/50/351295850.db2.gz AICIYIDUYNFPRY-UHFFFAOYSA-N 0 0 84.078 -0.297 50 0 in-vitro ABAARN OC1[C@H](O)CCC[C@H]1O 1705981 351295907 /nfs/dbraw/zinc/29/59/07/351295907.db2.gz IZSANPWSFUSNMY-RFZPGFLSSA-N 0 0 132.159 -0.747 50 0 in-vitro ABAARN CC(=O)OCCO 1699873 351296008 /nfs/dbraw/zinc/29/60/08/351296008.db2.gz HXDLWJWIAHWIKI-UHFFFAOYSA-N 0 0 104.105 -0.458 50 0 ABAARN C[C@@H]1NC(=O)NC1=O 1701819 351296144 /nfs/dbraw/zinc/29/61/44/351296144.db2.gz VMAQYKGITHDWKL-REOHCLBHSA-N 0 0 114.104 -0.786 50 0 biogenic,in-vitro ABAARN O=c1ccccn1CCO 1701718 351296212 /nfs/dbraw/zinc/29/62/12/351296212.db2.gz OSAKOAYGMSTAKA-UHFFFAOYSA-N 0 0 139.154 -0.159 50 0 in-vitro ABAARN CC(C)(O)[C@@H]([NH3+])C(=O)[O-] 1715400 351296647 /nfs/dbraw/zinc/29/66/47/351296647.db2.gz LDRFQSZFVGJGGP-VKHMYHEASA-N 0 0 133.147 -0.831 50 0 endogenous,in-vitro ABAARN C[C@@H]1C(=O)[C@@H]2[C@H]1CS2(=O)=O 1711497 351296705 /nfs/dbraw/zinc/29/67/05/351296705.db2.gz AGZXGNXULFWXDK-FKZODXBYSA-N 0 0 160.194 -0.382 50 0 ABAARN OCCNc1ncnc2nc[nH]c12 1718417 351297667 /nfs/dbraw/zinc/29/76/67/351297667.db2.gz QFSMBOBIZVSDLV-UHFFFAOYSA-N 0 0 179.183 -0.243 50 0 biogenic,in-vitro ABAARN OC[C@H]1CC[C@@H]1CO 1721654 351297805 /nfs/dbraw/zinc/29/78/05/351297805.db2.gz GAADRFVRUBFCML-PHDIDXHHSA-N 0 0 116.160 -0.003 50 0 ABAARN C[C@@H]1C[C@@H](NC(N)=O)NC(=O)N1 1729599 351298654 /nfs/dbraw/zinc/29/86/54/351298654.db2.gz CZAUMIGWDFREBR-DMTCNVIQSA-N 0 0 172.188 -0.928 50 0 biogenic ABAARN c1cnncn1 1847599 351299871 /nfs/dbraw/zinc/29/98/71/351299871.db2.gz FYADHXFMURLYQI-UHFFFAOYSA-N 0 0 81.078 -0.128 50 0 in-vitro ABAARN CC(C)(O)CO 1846533 351300093 /nfs/dbraw/zinc/30/00/93/351300093.db2.gz BTVWZWFKMIUSGS-UHFFFAOYSA-N 0 0 90.122 -0.250 50 0 in-vitro ABAARN OCCN1CCOC1 1846868 351300191 /nfs/dbraw/zinc/30/01/91/351300191.db2.gz UPIKAIAOTXEAAZ-UHFFFAOYSA-N 0 0 117.148 -0.732 50 0 ABAARN OCCN1CCNC1=S 1845520 351300412 /nfs/dbraw/zinc/30/04/12/351300412.db2.gz AFEITPOSEVENMK-UHFFFAOYSA-N 0 0 146.215 -0.831 50 0 in-vitro ABAARN C[NH2+]CCC(=O)[O-] 1841100 351300250 /nfs/dbraw/zinc/30/02/50/351300250.db2.gz VDIPNVCWMXZNFY-UHFFFAOYSA-N 0 0 103.121 -0.320 50 0 in-vitro ABAARN OCCOCCF 2040708 351302766 /nfs/dbraw/zinc/30/27/66/351302766.db2.gz AIQHGORLUMRDSE-UHFFFAOYSA-N 0 0 108.112 -0.035 50 0 ABAARN OC[C@@H](O)CF 2046331 351302961 /nfs/dbraw/zinc/30/29/61/351302961.db2.gz PQDNJBQKAXAXBQ-VKHMYHEASA-N 0 0 94.085 -0.691 50 0 in-vitro ABAARN OCCCC[C@H](O)CO 2041111 351303306 /nfs/dbraw/zinc/30/33/06/351303306.db2.gz ZWVMLYRJXORSEP-LURJTMIESA-N 0 0 134.175 -0.498 50 0 in-vitro ABAARN OCCOCCOCCF 2040701 351303329 /nfs/dbraw/zinc/30/33/29/351303329.db2.gz SSZYZLZGRCUYIK-UHFFFAOYSA-N 0 0 152.165 -0.019 50 0 ABAARN C[C@@H]1NC(=O)C(=O)O[C@@H]1C 2167983 351304401 /nfs/dbraw/zinc/30/44/01/351304401.db2.gz RVXHYESVPAJQTO-IUYQGCFVSA-N 0 0 143.142 -0.564 50 0 ABAARN C[C@@H]1NC(=O)C(=O)O[C@H]1C 2167986 351304458 /nfs/dbraw/zinc/30/44/58/351304458.db2.gz RVXHYESVPAJQTO-IMJSIDKUSA-N 0 0 143.142 -0.564 50 0 ABAARN OCc1nonc1CO 2250496 351305192 /nfs/dbraw/zinc/30/51/92/351305192.db2.gz VXYQBAFVQYQKPY-UHFFFAOYSA-N 0 0 130.103 -0.946 50 0 in-vitro ABAARN Nc1ncnc2nonc12 2272409 351305357 /nfs/dbraw/zinc/30/53/57/351305357.db2.gz GIBOQBRSJOGEJG-UHFFFAOYSA-N 0 0 137.102 -0.405 50 0 ABAARN OCCCCC[C@H](O)CO 2386045 351306257 /nfs/dbraw/zinc/30/62/57/351306257.db2.gz CTRCJSPDRXFNNN-ZETCQYMHSA-N 0 0 148.202 -0.108 50 0 ABAARN OCc1ncc[nH]1 2509361 351307985 /nfs/dbraw/zinc/30/79/85/351307985.db2.gz ZOMATQMEHRJKLO-UHFFFAOYSA-N 0 0 98.105 -0.098 50 0 in-vitro ABAARN OCc1cnccn1 2383124 351306569 /nfs/dbraw/zinc/30/65/69/351306569.db2.gz LFCWHDGQCWJKCG-UHFFFAOYSA-N 0 0 110.116 -0.031 50 0 in-vitro ABAARN C[C@@H](O)c1nnc([C@@H](C)O)n1N 2387693 351307423 /nfs/dbraw/zinc/30/74/23/351307423.db2.gz JOXDXBMIJJFJMN-QWWZWVQMSA-N 0 0 172.188 -0.902 50 0 ABAARN O=S(=O)([O-])C1CC[NH2+]CC1 2516028 351307862 /nfs/dbraw/zinc/30/78/62/351307862.db2.gz UGBJGGRINDTHIH-UHFFFAOYSA-N 0 0 165.214 -0.374 50 0 in-vitro ABAARN OC[C@@H]1CCO1 2512366 351307899 /nfs/dbraw/zinc/30/78/99/351307899.db2.gz PQZJTHGEFIQMCO-BYPYZUCNSA-N 0 0 88.106 -0.232 50 0 in-vitro ABAARN OCCn1nccn1 2513898 351307930 /nfs/dbraw/zinc/30/79/30/351307930.db2.gz ZZZSPTGFCIPYFO-UHFFFAOYSA-N 0 0 113.120 -0.730 50 0 ABAARN OCCn1ccnn1 2513900 351308052 /nfs/dbraw/zinc/30/80/52/351308052.db2.gz PKHVUMMJMYKRNO-UHFFFAOYSA-N 0 0 113.120 -0.730 50 0 in-vitro ABAARN OCCCn1cnnc1 2513899 351308129 /nfs/dbraw/zinc/30/81/29/351308129.db2.gz PSFQZUIYYGSLQU-UHFFFAOYSA-N 0 0 127.147 -0.340 50 0 in-vitro ABAARN OCc1cncnc1 2511464 351308155 /nfs/dbraw/zinc/30/81/55/351308155.db2.gz TYRDEZUMAVRTEO-UHFFFAOYSA-N 0 0 110.116 -0.031 50 0 ABAARN OCc1cc(CO)[nH]n1 2518933 351308424 /nfs/dbraw/zinc/30/84/24/351308424.db2.gz CEMYSBRDJZPNNC-UHFFFAOYSA-N 0 0 128.131 -0.606 50 0 in-vitro ABAARN c1nnc2n1CCNC2 2527457 351309238 /nfs/dbraw/zinc/30/92/38/351309238.db2.gz UMEIYBJBGZKZOS-UHFFFAOYSA-N 0 0 124.147 -0.619 50 0 in-vitro ABAARN OCCc1cn[nH]c1 2549368 351311137 /nfs/dbraw/zinc/31/11/37/351311137.db2.gz YVQFZSHMTCZYMI-UHFFFAOYSA-N 0 0 112.132 -0.056 50 0 in-vitro ABAARN C[C@@H]1NC(=O)[C@H]2CCCN2C1=O 2560703 351311197 /nfs/dbraw/zinc/31/11/97/351311197.db2.gz WSLYCILIEOFQPK-NTSWFWBYSA-N 0 0 168.196 -0.504 50 0 biogenic,in-vitro ABAARN CC(C)C[C@H]1NC(=O)CNC1=O 2554970 351311335 /nfs/dbraw/zinc/31/13/35/351311335.db2.gz VQFHWKRNHGHZTK-ZCFIWIBFSA-N 0 0 170.212 -0.353 50 0 biogenic ABAARN OCCn1cncn1 2566780 351312364 /nfs/dbraw/zinc/31/23/64/351312364.db2.gz CLVALLQETQTQMV-UHFFFAOYSA-N 0 0 113.120 -0.730 50 0 in-vitro ABAARN C[C@@H]([C@H]([NH3+])C(=O)[O-])[C@@H](C)O 2578100 351312999 /nfs/dbraw/zinc/31/29/99/351312999.db2.gz OSCCDBFHNMXNME-WDCZJNDASA-N 0 0 147.174 -0.585 50 0 in-man ABAARN S=C1NCCN1 2577065 351313037 /nfs/dbraw/zinc/31/30/37/351313037.db2.gz PDQAZBWRQCGBEV-UHFFFAOYSA-N 0 0 102.162 -0.536 50 0 in-vitro ABAARN OC[C@@H](O)C(F)(F)F 2578071 351313475 /nfs/dbraw/zinc/31/34/75/351313475.db2.gz QMASYWGIMXQPEJ-UWTATZPHSA-N 0 0 130.065 -0.098 50 0 in-vitro ABAARN CCS(=O)(=O)NCCCOC 2750610 351314993 /nfs/dbraw/zinc/31/49/93/351314993.db2.gz QDTOKTDABUELHQ-UHFFFAOYSA-N 0 0 181.257 -0.038 50 0 ABAARN CNC(=O)C(=O)NCC(C)C 3072872 351315854 /nfs/dbraw/zinc/31/58/54/351315854.db2.gz KEOXCMFZGXCDKO-UHFFFAOYSA-N 0 0 158.201 -0.495 50 0 ABAARN CNC(=O)C(=O)NCCC(C)C 3072873 351315986 /nfs/dbraw/zinc/31/59/86/351315986.db2.gz MGDKVHHBVZIPBD-UHFFFAOYSA-N 0 0 172.228 -0.105 50 0 ABAARN O=c1[nH]cc(-n2cccc2)c(=O)[nH]1 3171846 351316852 /nfs/dbraw/zinc/31/68/52/351316852.db2.gz RDTFGIVALCZMSU-UHFFFAOYSA-N 0 0 177.163 -0.146 50 0 ABAARN O=c1[nH]c2c(c(=O)[nH]1)CCCC2 3130142 351317189 /nfs/dbraw/zinc/31/71/89/351317189.db2.gz DRLMXVMLMGPVRC-UHFFFAOYSA-N 0 0 166.180 -0.058 50 0 in-vitro ABAARN CC(C)C[C@H]([NH3+])C(N)=O 3581377 351317932 /nfs/dbraw/zinc/31/79/32/351317932.db2.gz FORGMRSGVSYZQR-YFKPBYRVSA-N 0 0 130.191 -0.155 50 0 biogenic,in-vitro ABAARN ON1CC[C@@]2(O)c3nonc3CC[C@@H]12 3191815 351318113 /nfs/dbraw/zinc/31/81/13/351318113.db2.gz FEWFJNIYXCOHBF-SVRRBLITSA-N 0 0 197.194 -0.333 50 0 ABAARN O=S1(=O)CC[C@H](O)C1 3865986 351321910 /nfs/dbraw/zinc/32/19/10/351321910.db2.gz AMXKVIWWXBYXRS-BYPYZUCNSA-N 0 0 136.172 -0.834 50 0 in-vitro ABAARN O=c1[nH]cnc2n[nH]nc12 3861531 351321916 /nfs/dbraw/zinc/32/19/16/351321916.db2.gz OEEYCNOOAHGFHL-UHFFFAOYSA-N 0 0 137.102 -0.959 50 0 biogenic,in-vitro ABAARN O=S1(=O)CC[C@H](OCCO)C1 3866026 351322058 /nfs/dbraw/zinc/32/20/58/351322058.db2.gz CMIJZFZLNQNCDF-LURJTMIESA-N 0 0 180.225 -0.818 50 0 in-vitro ABAARN OCc1c[nH]cn1 3861563 351322102 /nfs/dbraw/zinc/32/21/02/351322102.db2.gz QDYTUZCWBJRHKK-UHFFFAOYSA-N 0 0 98.105 -0.098 50 0 in-vitro ABAARN CNC(=O)NCCN1CCCC1=O 4009057 351324242 /nfs/dbraw/zinc/32/42/42/351324242.db2.gz RHLDHAUSBAYWCB-UHFFFAOYSA-N 0 0 185.227 -0.462 50 0 biogenic ABAARN O=NN1CCC(=O)N1 4089820 351324631 /nfs/dbraw/zinc/32/46/31/351324631.db2.gz UHOAYEDCDDWJEJ-UHFFFAOYSA-N 0 0 115.092 -0.595 50 0 ABAARN C[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] 4202764 351324912 /nfs/dbraw/zinc/32/49/12/351324912.db2.gz FLYSYPZJEXSTBV-UHNVWZDZSA-N 0 0 129.159 -0.074 50 0 ABAARN C[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 4202766 351326095 /nfs/dbraw/zinc/32/60/95/351326095.db2.gz FLYSYPZJEXSTBV-RFZPGFLSSA-N 0 0 129.159 -0.074 50 0 ABAARN OC1COCOC1 4262027 351326463 /nfs/dbraw/zinc/32/64/63/351326463.db2.gz VCKSNYNNVSOWEE-UHFFFAOYSA-N 0 0 104.105 -0.648 50 0 in-vitro ABAARN OCc1cn[nH]n1 4343262 351327818 /nfs/dbraw/zinc/32/78/18/351327818.db2.gz OADYBXHYXPEGHX-UHFFFAOYSA-N 0 0 99.093 -0.703 50 0 in-vitro ABAARN OCCNc1ncnc2n[nH]cc12 4317659 351327883 /nfs/dbraw/zinc/32/78/83/351327883.db2.gz LCOTUPXIQXPIPA-UHFFFAOYSA-N 0 0 179.183 -0.243 50 0 biogenic ABAARN O=Cc1cn[nH]n1 4353756 351328993 /nfs/dbraw/zinc/32/89/93/351328993.db2.gz MOLKLIYWXFEEJM-UHFFFAOYSA-N 0 0 97.077 -0.383 50 0 in-vitro ABAARN CO[C@@H]1C[C@@H](O)[C@H](CO)O1 4533474 351329787 /nfs/dbraw/zinc/32/97/87/351329787.db2.gz NVGJZDFWPSOTHM-SRQIZXRXSA-N 0 0 148.158 -0.899 50 0 biogenic ABAARN CC(=O)N1CCOC1=O 4533462 351329956 /nfs/dbraw/zinc/32/99/56/351329956.db2.gz COCHMAAUXSQMED-UHFFFAOYSA-N 0 0 129.115 -0.015 50 0 ABAARN OCCc1c[nH]cn1 4533393 351330103 /nfs/dbraw/zinc/33/01/03/351330103.db2.gz HEEACTTWORLLPM-UHFFFAOYSA-N 0 0 112.132 -0.056 50 0 in-vitro ABAARN CO[C@H]1C[C@@H](O)[C@H](CO)O1 4533475 351330154 /nfs/dbraw/zinc/33/01/54/351330154.db2.gz NVGJZDFWPSOTHM-NGJCXOISSA-N 0 0 148.158 -0.899 50 0 ABAARN C[C@@H]1CC(=O)[S@](=O)C1=O 4578928 351330763 /nfs/dbraw/zinc/33/07/63/351330763.db2.gz UVMFOJQFODNZHA-HGJMQJFTSA-N 0 0 146.167 -0.172 50 0 ABAARN 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0 ABAARN OC[C@@H]1CC[C@@H](CO)O1 4792225 351333322 /nfs/dbraw/zinc/33/33/22/351333322.db2.gz YCZZQSFWHFBKMU-WDSKDSINSA-N 0 0 132.159 -0.481 50 0 in-vitro ABAARN C[C@@H]1OC[C@H]2[C@H](O)O[C@@H]2O1 4775935 351333332 /nfs/dbraw/zinc/33/33/32/351333332.db2.gz HVGBEBYOOBYQKK-MOJAZDJTSA-N 0 0 146.142 -0.330 50 0 ABAARN O[C@H]1CC[C@H](O)O1 4797721 351333350 /nfs/dbraw/zinc/33/33/50/351333350.db2.gz XCWZSWBOSVVZGV-QWWZWVQMSA-N 0 0 104.105 -0.566 50 0 ABAARN O[C@H]1C=C[C@H](O)C1 4761430 351333507 /nfs/dbraw/zinc/33/35/07/351333507.db2.gz IGRLIBJHDBWKNA-WHFBIAKZSA-N 0 0 100.117 -0.332 50 0 ABAARN O[C@@H]1CC[C@H](O)O1 4797716 351333531 /nfs/dbraw/zinc/33/35/31/351333531.db2.gz XCWZSWBOSVVZGV-ZXZARUISSA-N 0 0 104.105 -0.566 50 0 ABAARN C[C@@H]1OC[C@@H]2[C@H](O)O[C@@H]2O1 4775932 351333726 /nfs/dbraw/zinc/33/37/26/351333726.db2.gz HVGBEBYOOBYQKK-KAZBKCHUSA-N 0 0 146.142 -0.330 50 0 ABAARN S=C1NCCOCCN1 4834044 351334235 /nfs/dbraw/zinc/33/42/35/351334235.db2.gz JATPCFQMDOIQAT-UHFFFAOYSA-N 0 0 146.215 -0.519 50 0 ABAARN c1c[nH]nn1 4807252 351334258 /nfs/dbraw/zinc/33/42/58/351334258.db2.gz QWENRTYMTSOGBR-UHFFFAOYSA-N 0 0 69.067 -0.195 50 0 in-vitro ABAARN C[C@@H]1NCCNC1=O 4829567 351334537 /nfs/dbraw/zinc/33/45/37/351334537.db2.gz BSPUWRUTIOUGMZ-BYPYZUCNSA-N 0 0 114.148 -0.906 50 0 in-vitro ABAARN O=c1ccc2nncn2[nH]1 6753419 351353624 /nfs/dbraw/zinc/35/36/24/351353624.db2.gz LDGXFPTUGULLJC-UHFFFAOYSA-N 0 0 136.114 -0.170 50 0 ABAARN [NH3+][C@@H](CCCNO)C(=O)[O-] 5113879 351337759 /nfs/dbraw/zinc/33/77/59/351337759.db2.gz OZMJDTPATROLQC-BYPYZUCNSA-N 0 0 148.162 -0.843 50 0 in-vitro ABAARN OC/C=C/CO 5112523 351337884 /nfs/dbraw/zinc/33/78/84/351337884.db2.gz ORTVZLZNOYNASJ-OWOJBTEDSA-N 0 0 88.106 -0.473 50 0 in-vitro ABAARN CNC(=O)c1c[nH]ccc1=O 5115469 351338483 /nfs/dbraw/zinc/33/84/83/351338483.db2.gz BYSMVNPWERSAPZ-UHFFFAOYSA-N 0 0 152.153 -0.266 50 0 in-vitro ABAARN CCc1cnc(N)[nH]c1=O 5115181 351338878 /nfs/dbraw/zinc/33/88/78/351338878.db2.gz DCUFUGSWZRCRIH-UHFFFAOYSA-N 0 0 139.158 -0.086 50 0 in-vitro ABAARN CC(C)(CO)[C@@H](O)CO 5440076 351344666 /nfs/dbraw/zinc/34/46/66/351344666.db2.gz SJTKQIPAACOOGS-YFKPBYRVSA-N 0 0 134.175 -0.642 50 0 ABAARN S=C1CNC(=S)CN1 5566537 351345684 /nfs/dbraw/zinc/34/56/84/351345684.db2.gz WZZNXLLUTNONRL-UHFFFAOYSA-N 0 0 146.240 -0.166 50 0 ABAARN OCc1nc(=S)[nH][nH]1 5620511 351346436 /nfs/dbraw/zinc/34/64/36/351346436.db2.gz ASXVOJVUCSBDTC-UHFFFAOYSA-N 0 0 131.160 -0.040 50 0 in-vitro ABAARN O=S1(=O)CC[C@H](CO)C1 5612939 351346635 /nfs/dbraw/zinc/34/66/35/351346635.db2.gz PJKMZHYNDJRIHG-RXMQYKEDSA-N 0 0 150.199 -0.587 50 0 in-vitro ABAARN c1cn(-c2nc[nH]n2)cn1 5819380 351347447 /nfs/dbraw/zinc/34/74/47/351347447.db2.gz WHPWNKGOWDUJOY-UHFFFAOYSA-N 0 0 135.130 -0.010 50 0 ABAARN O=S(=O)([O-])[C@H]1CCC[NH2+]C1 5848508 351347820 /nfs/dbraw/zinc/34/78/20/351347820.db2.gz JHRHBIGQXOSCLY-YFKPBYRVSA-N 0 0 165.214 -0.374 50 0 ABAARN CCS(=O)(=O)NN1CCOCC1 6048769 351349327 /nfs/dbraw/zinc/34/93/27/351349327.db2.gz WGTXWTXIWHWWID-UHFFFAOYSA-N 0 0 194.256 -0.827 50 0 ABAARN c1cnnnc1 6119179 351349894 /nfs/dbraw/zinc/34/98/94/351349894.db2.gz JYEUMXHLPRZUAT-UHFFFAOYSA-N 0 0 81.078 -0.128 50 0 in-vitro ABAARN O=c1[nH]cco1 6119182 351350170 /nfs/dbraw/zinc/35/01/70/351350170.db2.gz XYVMOLOUBJBNBF-UHFFFAOYSA-N 0 0 85.062 -0.032 50 0 ABAARN O=c1cc(N2CCCC2)[nH]c(=O)[nH]1 6239921 351351085 /nfs/dbraw/zinc/35/10/85/351351085.db2.gz GCRQGEULKOMTLN-UHFFFAOYSA-N 0 0 181.195 -0.337 50 0 ABAARN O=c1[nH]cc(N2CCCC2)c(=O)[nH]1 6219578 351351220 /nfs/dbraw/zinc/35/12/20/351351220.db2.gz HBJJLNSESHZUJE-UHFFFAOYSA-N 0 0 181.195 -0.337 50 0 ABAARN O=[S@@]1CCC[S@@](=O)C1 6361500 351351511 /nfs/dbraw/zinc/35/15/11/351351511.db2.gz GAGUHQWNDGBDCG-YUMQZZPRSA-N 0 0 152.240 -0.155 50 0 ABAARN OCc1nc[nH]n1 6585091 351352127 /nfs/dbraw/zinc/35/21/27/351352127.db2.gz UDDMDSNULOKCLP-UHFFFAOYSA-N 0 0 99.093 -0.703 50 0 ABAARN O[C@H]1C=C[C@@H]2CO[C@H]1O2 6658001 351352697 /nfs/dbraw/zinc/35/26/97/351352697.db2.gz LPADRPJZOJHCDL-SRQIZXRXSA-N 0 0 128.127 -0.341 50 0 ABAARN O=c1nc[nH]c2ccnn12 6500022 351352725 /nfs/dbraw/zinc/35/27/25/351352725.db2.gz NYNNJBKGLLSTAZ-UHFFFAOYSA-N 0 0 136.114 -0.582 50 0 in-vitro ABAARN O[C@@H]1C=C[C@@H]2CO[C@H]1O2 6658002 351352847 /nfs/dbraw/zinc/35/28/47/351352847.db2.gz LPADRPJZOJHCDL-PBXRRBTRSA-N 0 0 128.127 -0.341 50 0 ABAARN CCNS(=O)(=O)N(C)C 6843296 351353773 /nfs/dbraw/zinc/35/37/73/351353773.db2.gz PBETWEDFWXYCJP-UHFFFAOYSA-N 0 0 152.219 -0.598 50 0 ABAARN OCCn1ccnc1 8294942 351354694 /nfs/dbraw/zinc/35/46/94/351354694.db2.gz AMSDWLOANMAILF-UHFFFAOYSA-N 0 0 112.132 -0.125 50 0 in-vitro ABAARN OC[C@H]1CCO1 8100981 351355151 /nfs/dbraw/zinc/35/51/51/351355151.db2.gz PQZJTHGEFIQMCO-SCSAIBSYSA-N 0 0 88.106 -0.232 50 0 in-vitro ABAARN O=c1cn[nH]c(=S)[nH]1 8100917 351355443 /nfs/dbraw/zinc/35/54/43/351355443.db2.gz HZPZCLDCTLLJTF-UHFFFAOYSA-N 0 0 129.144 -0.173 50 0 in-vitro ABAARN O=c1cccn[nH]1 8672864 351357511 /nfs/dbraw/zinc/35/75/11/351357511.db2.gz AAILEWXSEQLMNI-UHFFFAOYSA-N 0 0 96.089 -0.230 50 0 in-vitro ABAARN O=c1[nH]c2ccccc2n2nnnc12 8764108 351358492 /nfs/dbraw/zinc/35/84/92/351358492.db2.gz SECOVEPJEIBBPV-UHFFFAOYSA-N 0 0 187.162 -0.034 50 0 in-vitro ABAARN COC(=O)CCc1c[nH]c(=O)[nH]1 9203772 351358631 /nfs/dbraw/zinc/35/86/31/351358631.db2.gz ZMKPEVVZXHRPOP-UHFFFAOYSA-N 0 0 170.168 -0.191 50 0 ABAARN Cc1[nH]c(=O)n(S(C)(=O)=O)c1C 9203845 351358664 /nfs/dbraw/zinc/35/86/64/351358664.db2.gz BEHYUNKEWCTPBF-UHFFFAOYSA-N 0 0 190.224 -0.399 50 0 ABAARN CCOC(=O)c1[nH]c(=O)[nH]c1C=O 9193504 351358695 /nfs/dbraw/zinc/35/86/95/351358695.db2.gz YGHAVQHYGSCQPL-UHFFFAOYSA-N 0 0 184.151 -0.308 50 0 in-vitro ABAARN O=c1[nH]cnc2c[nH]nc12 11592630 351359766 /nfs/dbraw/zinc/35/97/66/351359766.db2.gz JFZSDNLQDTYVEE-UHFFFAOYSA-N 0 0 136.114 -0.354 50 0 in-man ABAARN C[C@@H]1CC(=O)NC(=S)N1 9434594 351360276 /nfs/dbraw/zinc/36/02/76/351360276.db2.gz QEXSOJQMAYEVMA-GSVOUGTGSA-N 0 0 144.199 -0.231 50 0 ABAARN O=c1nc2[nH]cccc-2c(=O)o1 11919575 351362090 /nfs/dbraw/zinc/36/20/90/351362090.db2.gz LZWZQYVPLLPAGX-UHFFFAOYSA-N 0 0 164.120 -0.124 50 0 in-vitro ABAARN CCS(=O)(=O)c1nnc(N)s1 12111573 351363118 /nfs/dbraw/zinc/36/31/18/351363118.db2.gz NGDMEHKMIPBRDA-UHFFFAOYSA-N 0 0 193.253 -0.086 50 0 in-vitro ABAARN O[C@H]1c2ccnn2[C@H](O)c2ccnn21 12338516 351363268 /nfs/dbraw/zinc/36/32/68/351363268.db2.gz LHXMXXFOAVFFIL-OCAPTIKFSA-N 0 0 192.178 -0.529 50 0 ABAARN O=S1(=O)C[C@@H]2S[C@@H]2C1 12341822 351363419 /nfs/dbraw/zinc/36/34/19/351363419.db2.gz NMFLMOSITIQUNF-ZXZARUISSA-N 0 0 150.224 -0.101 50 0 in-vitro ABAARN O=S1(=O)C[C@H]2O[C@H]2C1 12362917 351364120 /nfs/dbraw/zinc/36/41/20/351364120.db2.gz SZAIAWVGWTXVMB-ZXZARUISSA-N 0 0 134.156 -0.818 50 0 ABAARN O[C@H]1CCC[C@H]1O 12363441 351364374 /nfs/dbraw/zinc/36/43/74/351364374.db2.gz VCVOSERVUCJNPR-SYDPRGILSA-N 0 0 102.133 -0.108 50 0 in-vitro ABAARN O=c1[nH]c2ccccc2c2nnnn12 12360292 351364407 /nfs/dbraw/zinc/36/44/07/351364407.db2.gz YMHZOYPJTFNJTI-UHFFFAOYSA-N 0 0 187.162 -0.034 50 0 ABAARN CCS(=O)(=O)NCC(=O)OC 12732121 351366476 /nfs/dbraw/zinc/36/64/76/351366476.db2.gz FXIRRAWRBRGKNF-UHFFFAOYSA-N 0 0 181.213 -0.901 50 0 in-vitro ABAARN CCS(=O)(=O)N[C@@H](C)C(=O)OC 12998172 351367721 /nfs/dbraw/zinc/36/77/21/351367721.db2.gz CDTOVBBGKDGYAZ-YFKPBYRVSA-N 0 0 195.240 -0.513 50 0 ABAARN OCn1ccnc1 12957939 351367932 /nfs/dbraw/zinc/36/79/32/351367932.db2.gz XPPVBKJELBDMMR-UHFFFAOYSA-N 0 0 98.105 -0.167 50 0 ABAARN O=c1[nH]cnc2[nH]ncc12 13298313 351368587 /nfs/dbraw/zinc/36/85/87/351368587.db2.gz OFCNXPDARWKPPY-UHFFFAOYSA-N 0 0 136.114 -0.354 50 0 fda ABAARN C[C@@H]1C[S@](=O)C[C@H](C(=O)[O-])[NH2+]1 13413605 351368833 /nfs/dbraw/zinc/36/88/33/351368833.db2.gz JYMHODZXTIGVPA-RDSNPXOSSA-N 0 0 177.225 -0.820 50 0 endogenous,in-man ABAARN C[C@@H]1C[S@@](=O)C[C@H](C(=O)[O-])[NH2+]1 13413599 351368909 /nfs/dbraw/zinc/36/89/09/351368909.db2.gz JYMHODZXTIGVPA-NWWTUURKSA-N 0 0 177.225 -0.820 50 0 endogenous,in-man ABAARN OCC[C@@]12CC[C@@H](CO1)[C@@]2(O)CO 13414861 351368945 /nfs/dbraw/zinc/36/89/45/351368945.db2.gz ZTVGFVPGILCAPR-YIZRAAEISA-N 0 0 188.223 -0.729 50 0 biogenic ABAARN OCC[C@@]12CC[C@@H](CO1)[C@]2(O)CO 13414864 351368983 /nfs/dbraw/zinc/36/89/83/351368983.db2.gz ZTVGFVPGILCAPR-DJLDLDEBSA-N 0 0 188.223 -0.729 50 0 biogenic ABAARN CC(C)(O)C[C@H]([NH3+])C(=O)[O-] 13353676 351368998 /nfs/dbraw/zinc/36/89/98/351368998.db2.gz KEEQSWOXTDTQJV-BYPYZUCNSA-N 0 0 147.174 -0.441 50 0 ABAARN CC(C)(O)C[C@@H]([NH3+])C(=O)[O-] 13353680 351369219 /nfs/dbraw/zinc/36/92/19/351369219.db2.gz KEEQSWOXTDTQJV-SCSAIBSYSA-N 0 0 147.174 -0.441 50 0 ABAARN C[C@@H]1OCC[C@H](O)[C@@H]1O 13546690 351369599 /nfs/dbraw/zinc/36/95/99/351369599.db2.gz UXUFMKFUJJLWKM-HCWXCVPCSA-N 0 0 132.159 -0.483 50 0 ABAARN C[C@@H]1C[C@]1([NH3+])C(=O)[O-] 13516579 351369644 /nfs/dbraw/zinc/36/96/44/351369644.db2.gz WCSASARZTXJEJS-NQXXGFSBSA-N 0 0 115.132 -0.192 50 0 ABAARN O=c1[nH]c2cncnc2[nH]1 13548121 351369864 /nfs/dbraw/zinc/36/98/64/351369864.db2.gz YPDSIEMYVQERLJ-UHFFFAOYSA-N 0 0 136.114 -0.354 50 0 in-vitro ABAARN C[C@@H]1Nc2[nH]c(N)nc(=O)c2N[C@H]1C 13508945 351370151 /nfs/dbraw/zinc/37/01/51/351370151.db2.gz ARHXUJTYUBUXBB-IMJSIDKUSA-N 0 0 195.226 -0.034 50 0 in-vitro ABAARN C[C@@H]1CNc2[nH]c(N)nc(=O)c2N1 13508949 351370159 /nfs/dbraw/zinc/37/01/59/351370159.db2.gz HWOZEJJVUCALGB-GSVOUGTGSA-N 0 0 181.199 -0.422 50 0 endogenous,in-man ABAARN C[C@@H]1Nc2c([nH]c(N)nc2=O)N[C@@H]1C 13508947 351370216 /nfs/dbraw/zinc/37/02/16/351370216.db2.gz ARHXUJTYUBUXBB-IUYQGCFVSA-N 0 0 195.226 -0.034 50 0 in-vitro ABAARN C[C@@H]1OCC[C@@H](O)[C@@H]1O 13546687 351370280 /nfs/dbraw/zinc/37/02/80/351370280.db2.gz UXUFMKFUJJLWKM-KVQBGUIXSA-N 0 0 132.159 -0.483 50 0 ABAARN O=c1[nH]ccc2c1cnc1ncnn12 13637258 351371156 /nfs/dbraw/zinc/37/11/56/351371156.db2.gz NOTICOWTACQVJS-UHFFFAOYSA-N 0 0 187.162 -0.034 50 0 ABAARN O=c1cc(CO)occ1O 13831818 351372056 /nfs/dbraw/zinc/37/20/56/351372056.db2.gz BEJNERDRQOWKJM-UHFFFAOYSA-N 0 0 142.110 -0.162 50 0 endogenous,world ABAARN C[C@@H]1CN(CC(N)=O)C[C@@H](C)O1 14194921 351372430 /nfs/dbraw/zinc/37/24/30/351372430.db2.gz QGNKMYCVNFQBOD-RNFRBKRXSA-N 0 0 172.228 -0.419 50 0 ABAARN CCS(=O)(=O)NC 13948962 351372465 /nfs/dbraw/zinc/37/24/65/351372465.db2.gz QSPPRYLTQFCUCH-UHFFFAOYSA-N 0 0 123.177 -0.445 50 0 in-vitro ABAARN O=c1ccoc(CO)c1O 14455293 351373887 /nfs/dbraw/zinc/37/38/87/351373887.db2.gz MOHHRUXIPJXZBS-UHFFFAOYSA-N 0 0 142.110 -0.162 50 0 in-vitro ABAARN COC(=O)CC[C@H](O)C(=O)OC 14502458 351373935 /nfs/dbraw/zinc/37/39/35/351373935.db2.gz SHBLBMNYOOCEFM-YFKPBYRVSA-N 0 0 176.168 -0.527 50 0 ABAARN CCO[C@H](C)C(N)=O 14507039 351374006 /nfs/dbraw/zinc/37/40/06/351374006.db2.gz KSIFOIXRKPNHLO-SCSAIBSYSA-N 0 0 117.148 -0.103 50 0 ABAARN O=Cn1ccnc1 14516302 351374061 /nfs/dbraw/zinc/37/40/61/351374061.db2.gz XBECWGJPSXHFCS-UHFFFAOYSA-N 0 0 96.089 -0.079 50 0 ABAARN C[C@@H]1C(=O)NC(=O)N1C 14592122 351374600 /nfs/dbraw/zinc/37/46/00/351374600.db2.gz MTZDUNZYSCZQFT-GSVOUGTGSA-N 0 0 128.131 -0.444 50 0 ABAARN OC[C@H](O)C(F)(F)F 14611451 351374891 /nfs/dbraw/zinc/37/48/91/351374891.db2.gz QMASYWGIMXQPEJ-REOHCLBHSA-N 0 0 130.065 -0.098 50 0 in-vitro ABAARN C[C@@H]1C[S@@](=O)C[C@@H](C(=O)[O-])[NH2+]1 14948991 351375450 /nfs/dbraw/zinc/37/54/50/351375450.db2.gz JYMHODZXTIGVPA-WOKAVZEJSA-N 0 0 177.225 -0.820 50 0 endogenous,in-man ABAARN C[C@@H]1C[S@](=O)C[C@@H](C(=O)[O-])[NH2+]1 14948997 351375683 /nfs/dbraw/zinc/37/56/83/351375683.db2.gz JYMHODZXTIGVPA-QWMRMABFSA-N 0 0 177.225 -0.820 50 0 endogenous,in-man ABAARN O=c1cncc[nH]1 14684052 351376229 /nfs/dbraw/zinc/37/62/29/351376229.db2.gz HUTNOYOBQPAKIA-UHFFFAOYSA-N 0 0 96.089 -0.230 50 0 ABAARN C[C@@H]1NCCN(C)C1=O 15015302 351376692 /nfs/dbraw/zinc/37/66/92/351376692.db2.gz YQJJLFIFLZHBSB-YFKPBYRVSA-N 0 0 128.175 -0.564 50 0 in-vitro ABAARN O=c1[nH]cc[nH]c1=O 14988966 351377085 /nfs/dbraw/zinc/37/70/85/351377085.db2.gz CIGLZLCKRXOFQU-UHFFFAOYSA-N 0 0 112.088 -0.937 50 0 in-vitro ABAARN O=c1[n-]cn[nH]1 15045247 351377475 /nfs/dbraw/zinc/37/74/75/351377475.db2.gz LZTSCEYDCZBRCJ-UHFFFAOYSA-N 0 0 85.066 -0.902 50 0 in-vitro ABAARN OCCCn1cncn1 15423335 351378063 /nfs/dbraw/zinc/37/80/63/351378063.db2.gz IFIXOVUEWNCJED-UHFFFAOYSA-N 0 0 127.147 -0.340 50 0 in-vitro ABAARN COC[C@@H](CO)OC 15261730 351378079 /nfs/dbraw/zinc/37/80/79/351378079.db2.gz RXDAPJJFRLSRPX-RXMQYKEDSA-N 0 0 120.148 -0.360 50 0 in-vitro ABAARN O=[S@@]1CCC[S@](=O)C1 15122249 351378185 /nfs/dbraw/zinc/37/81/85/351378185.db2.gz GAGUHQWNDGBDCG-OCAPTIKFSA-N 0 0 152.240 -0.155 50 0 ABAARN COC[C@H](CO)OC 15261731 351378191 /nfs/dbraw/zinc/37/81/91/351378191.db2.gz RXDAPJJFRLSRPX-YFKPBYRVSA-N 0 0 120.148 -0.360 50 0 in-vitro ABAARN O=c1[nH]cnc2c1cnn2CCO 16890093 351379675 /nfs/dbraw/zinc/37/96/75/351379675.db2.gz XUYUXVGUZXUGLJ-UHFFFAOYSA-N 0 0 180.167 -0.888 50 0 ABAARN O=c1[nH]c2nccnc2[nH]1 16931073 351379809 /nfs/dbraw/zinc/37/98/09/351379809.db2.gz CGKLYWOFLUIKCX-UHFFFAOYSA-N 0 0 136.114 -0.354 50 0 ABAARN O[C@@H]1C=C[C@H](O)C1 16929973 351379882 /nfs/dbraw/zinc/37/98/82/351379882.db2.gz IGRLIBJHDBWKNA-SYDPRGILSA-N 0 0 100.117 -0.332 50 0 ABAARN OC[C@H]1CC[C@H]1CO 16952410 351381165 /nfs/dbraw/zinc/38/11/65/351381165.db2.gz GAADRFVRUBFCML-OLQVQODUSA-N 0 0 116.160 -0.003 50 0 ABAARN O=Cc1cc(=O)[nH]cn1 17301481 351382284 /nfs/dbraw/zinc/38/22/84/351382284.db2.gz NHCWPYTVOAKGHW-UHFFFAOYSA-N 0 0 124.099 -0.418 50 0 in-vitro ABAARN O=c1[nH]c(=S)[nH]cc1CCO 17174410 351382496 /nfs/dbraw/zinc/38/24/96/351382496.db2.gz BHOFBQMOMPQKCN-UHFFFAOYSA-N 0 0 172.209 -0.033 50 0 ABAARN OCc1nc2cncnc2[nH]1 17311339 351382608 /nfs/dbraw/zinc/38/26/08/351382608.db2.gz NFZTXJKXCFQRGN-UHFFFAOYSA-N 0 0 150.141 -0.155 50 0 in-vitro ABAARN O=C1CN=CNC1=O 17378546 351383652 /nfs/dbraw/zinc/38/36/52/351383652.db2.gz URCOLWAKIPNTEM-UHFFFAOYSA-N 0 0 112.088 -0.525 50 0 in-vitro ABAARN O=c1ccnc[nH]1 18081263 351383748 /nfs/dbraw/zinc/38/37/48/351383748.db2.gz DNCYBUMDUBHIJZ-UHFFFAOYSA-N 0 0 96.089 -0.230 50 0 in-vitro ABAARN O=c1[nH]cnc2[nH]cnc12 18153302 351385450 /nfs/dbraw/zinc/38/54/50/351385450.db2.gz FDGQSTZJBFJUBT-UHFFFAOYSA-N 0 0 136.114 -0.354 50 0 endogenous,world ABAARN ONc1nc2nonc2nc1NO 18100808 351385536 /nfs/dbraw/zinc/38/55/36/351385536.db2.gz ISOVTTFOWJZBGM-UHFFFAOYSA-N 0 0 184.115 -0.385 50 0 ABAARN O=c1cc(O)nc[nH]1 18165139 351385573 /nfs/dbraw/zinc/38/55/73/351385573.db2.gz DUFGYCAXVIUXIP-UHFFFAOYSA-N 0 0 112.088 -0.525 50 0 in-vitro ABAARN O=c1ccn2nc[nH]c2n1 18543460 351385707 /nfs/dbraw/zinc/38/57/07/351385707.db2.gz RDHMBEKEDDDWOF-UHFFFAOYSA-N 0 0 136.114 -0.170 50 0 in-vitro ABAARN O=S1(=O)CC[C@H](NO)C1 19087774 351386234 /nfs/dbraw/zinc/38/62/34/351386234.db2.gz NHXXQVLCEBOADI-BYPYZUCNSA-N 0 0 151.187 -0.848 50 0 ABAARN O=c1[nH]cccc1CO 19091101 351386951 /nfs/dbraw/zinc/38/69/51/351386951.db2.gz YDAXUHZQROIJJS-UHFFFAOYSA-N 0 0 125.127 -0.133 50 0 in-vitro ABAARN C[C@@H]1COCC(=O)N1 19092792 351387582 /nfs/dbraw/zinc/38/75/82/351387582.db2.gz WWPWUBHXXRVWJK-SCSAIBSYSA-N 0 0 115.132 -0.479 50 0 in-vitro ABAARN OCCN1CCOCC1 19230121 351387694 /nfs/dbraw/zinc/38/76/94/351387694.db2.gz KKFDCBRMNNSAAW-UHFFFAOYSA-N 0 0 131.175 -0.689 50 0 world ABAARN c1nnnn1CCCN1CCOCC1 19337035 351389601 /nfs/dbraw/zinc/38/96/01/351389601.db2.gz IGHBDSICZANJKE-UHFFFAOYSA-N 0 0 197.242 -0.605 50 0 ABAARN O=Cc1cnn(CCO)c1 19486351 351391757 /nfs/dbraw/zinc/39/17/57/351391757.db2.gz VFYTYIOYCWGXQW-UHFFFAOYSA-N 0 0 140.142 -0.312 50 0 in-vitro ABAARN CCS(=O)(=O)NCCCO 19780801 351394446 /nfs/dbraw/zinc/39/44/46/351394446.db2.gz DAQQNSIMNNFFGJ-UHFFFAOYSA-N 0 0 167.230 -0.692 50 0 ABAARN CCS(=O)(=O)N1CCC(O)CC1 19780674 351394571 /nfs/dbraw/zinc/39/45/71/351394571.db2.gz ACJAAQBJCJZEMH-UHFFFAOYSA-N 0 0 193.268 -0.207 50 0 ABAARN OCCCN1CNC(=S)NC1 19857004 351395097 /nfs/dbraw/zinc/39/50/97/351395097.db2.gz PZMDPKWFBMLIGJ-UHFFFAOYSA-N 0 0 175.257 -0.937 50 0 ABAARN OCCc1ncc[nH]1 19926709 351397978 /nfs/dbraw/zinc/39/79/78/351397978.db2.gz JEUPWQVILXWUFD-UHFFFAOYSA-N 0 0 112.132 -0.056 50 0 in-vitro ABAARN CC[C@@H](C(=O)[O-])[NH+]1CCNCC1 19933061 351398245 /nfs/dbraw/zinc/39/82/45/351398245.db2.gz WQPQOMYHQHFIIH-ZETCQYMHSA-N 0 0 172.228 -0.245 50 0 in-vitro ABAARN CCS(=O)(=O)c1nnnn1C 20190360 351401756 /nfs/dbraw/zinc/40/17/56/351401756.db2.gz YVTCNDZZOZJPRU-UHFFFAOYSA-N 0 0 176.201 -0.996 50 0 ABAARN OCCOCCN1CCOCC1 20247297 351403132 /nfs/dbraw/zinc/40/31/32/351403132.db2.gz BLIMWOGCOCPQEU-UHFFFAOYSA-N 0 0 175.228 -0.673 50 0 in-vitro ABAARN O=c1ccnc2n1CCNC2 20941352 351407548 /nfs/dbraw/zinc/40/75/48/351407548.db2.gz HEUHUHDDCRGEMG-UHFFFAOYSA-N 0 0 151.169 -0.654 50 0 ABAARN OCCNc1cnccn1 21796689 351408588 /nfs/dbraw/zinc/40/85/88/351408588.db2.gz SMHOMFGFMJZEMW-UHFFFAOYSA-N 0 0 139.158 -0.119 50 0 ABAARN O=c1[nH]cnn2cncc12 22013543 351411056 /nfs/dbraw/zinc/41/10/56/351411056.db2.gz NIHUZJPITMUICY-UHFFFAOYSA-N 0 0 136.114 -0.582 50 0 in-vitro ABAARN OCc1ncccn1 22016724 351411329 /nfs/dbraw/zinc/41/13/29/351411329.db2.gz HZGCZRCZOMANHK-UHFFFAOYSA-N 0 0 110.116 -0.031 50 0 in-vitro ABAARN C[C@@H]1CN(C(N)=S)CCO1 22167353 351412230 /nfs/dbraw/zinc/41/22/30/351412230.db2.gz AYLOVDWBOPJSNE-RXMQYKEDSA-N 0 0 160.242 -0.049 50 0 in-vitro ABAARN O=c1[nH]c(=O)c2[nH]ccc2[nH]1 23529029 351414956 /nfs/dbraw/zinc/41/49/56/351414956.db2.gz BSRITDQWGPSXPQ-UHFFFAOYSA-N 0 0 151.125 -0.043 50 0 in-vitro ABAARN OC[C@H]1CCc2ncnn21 24307190 351416134 /nfs/dbraw/zinc/41/61/34/351416134.db2.gz OKLMNNIODAMXJU-RXMQYKEDSA-N 0 0 139.158 -0.242 50 0 ABAARN OC[C@@H]1CCc2ncnn21 24307183 351416174 /nfs/dbraw/zinc/41/61/74/351416174.db2.gz OKLMNNIODAMXJU-YFKPBYRVSA-N 0 0 139.158 -0.242 50 0 in-vitro ABAARN OCc1nnc2n1CCOC2 24539728 351417018 /nfs/dbraw/zinc/41/70/18/351417018.db2.gz VPKVOLNWGQRDCM-UHFFFAOYSA-N 0 0 155.157 -0.699 50 0 in-vitro ABAARN OCc1nnc2n1CCC2 24397782 351417028 /nfs/dbraw/zinc/41/70/28/351417028.db2.gz SMLUMNDDAXMDJJ-UHFFFAOYSA-N 0 0 139.158 -0.283 50 0 ABAARN OCc1[nH]nc2c1COCC2 24731328 351417084 /nfs/dbraw/zinc/41/70/84/351417084.db2.gz NEJJDFMHNBVRBG-UHFFFAOYSA-N 0 0 154.169 -0.025 50 0 ABAARN O=c1[nH]cnc2c1COCC2 24625336 351417413 /nfs/dbraw/zinc/41/74/13/351417413.db2.gz MHOKXAQITUOCRL-UHFFFAOYSA-N 0 0 152.153 -0.157 50 0 in-vitro ABAARN CC1(C)O[C@@H]2[C@@H](C=C[C@@H](O)[C@H]2O)O1 25721022 351418443 /nfs/dbraw/zinc/41/84/43/351418443.db2.gz VCIXQRISGLSULF-WCTZXXKLSA-N 0 0 186.207 -0.202 50 0 ABAARN c1nc2n(n1)CCNC2 26894602 351420617 /nfs/dbraw/zinc/42/06/17/351420617.db2.gz DXJKRLHHCGXHMB-UHFFFAOYSA-N 0 0 124.147 -0.619 50 0 in-vitro ABAARN O=Cc1ccc(=O)[nH]n1 30677909 351421651 /nfs/dbraw/zinc/42/16/51/351421651.db2.gz NRSDBRGRLFTCSW-UHFFFAOYSA-N 0 0 124.099 -0.005 50 0 ABAARN C[C@@H]1NC(=O)N(C)C1=O 27706946 351421238 /nfs/dbraw/zinc/42/12/38/351421238.db2.gz WCJZFXWWQURWGE-VKHMYHEASA-N 0 0 128.131 -0.444 50 0 in-vitro ABAARN c1cn2c(n1)CNCC2 30678311 351421892 /nfs/dbraw/zinc/42/18/92/351421892.db2.gz SWBUHQQTIPEPMK-UHFFFAOYSA-N 0 0 123.159 -0.014 50 0 in-vitro ABAARN O=[P@@]([O-])(O)C1CC[NH2+]CC1 29345393 351422090 /nfs/dbraw/zinc/42/20/90/351422090.db2.gz SIUHDQKKTWZIQP-UHFFFAOYSA-N 0 0 165.129 -0.084 50 0 ABAARN O=c1[nH]c2ccncc2[nH]c1=O 28764002 351422576 /nfs/dbraw/zinc/42/25/76/351422576.db2.gz XJBUUVXPCSJTDR-UHFFFAOYSA-N 0 0 163.136 -0.389 50 0 ABAARN CN1C(=O)CC[C@H](N)C1=O 31992812 351424390 /nfs/dbraw/zinc/42/43/90/351424390.db2.gz PREDVCVMQCMUDT-BYPYZUCNSA-N 0 0 142.158 -0.908 50 0 in-vitro ABAARN CCS(=O)(=O)CCCO 32005712 351424538 /nfs/dbraw/zinc/42/45/38/351424538.db2.gz JEQIUOSLBOSOPN-UHFFFAOYSA-N 0 0 152.215 -0.197 50 0 ABAARN OCCC1(CCO)OCCO1 32137497 351425891 /nfs/dbraw/zinc/42/58/91/351425891.db2.gz OQISMXPUYQRVLR-UHFFFAOYSA-N 0 0 162.185 -0.506 50 0 in-vitro ABAARN O=c1ccnc2[nH]cnn12 32173892 351426411 /nfs/dbraw/zinc/42/64/11/351426411.db2.gz ISLYUUGUJKSGDZ-UHFFFAOYSA-N 0 0 136.114 -0.170 50 0 ABAARN O[C@H]1C[C@H]2CO[C@@H](C1)O2 32183006 351427904 /nfs/dbraw/zinc/42/79/04/351427904.db2.gz GXABMYNLRYTXGK-HCWXCVPCSA-N 0 0 130.143 -0.117 50 0 ABAARN O=c1ccc(-n2cncn2)n[nH]1 32628407 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168.200 -0.382 50 0 ABAARN CN(C)c1ncnc2c1NC(=O)CN2 408525996 352157751 /nfs/dbraw/zinc/15/77/51/352157751.db2.gz PWFBBRPPSRBSMC-UHFFFAOYSA-N 0 0 193.210 -0.093 50 0 ABAARN Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C 410428639 352161993 /nfs/dbraw/zinc/16/19/93/352161993.db2.gz HMLZLHKHNBLLJD-UHFFFAOYSA-N 0 0 196.166 -0.922 50 0 endogenous,world ABAARN COC1=NCCS(=O)(=O)CC1 536947999 352188864 /nfs/dbraw/zinc/18/88/64/352188864.db2.gz YEZRLTXFNFURLT-UHFFFAOYSA-N 0 0 177.225 -0.150 50 0 ABAARN CN1CC[C@](C)(CO)C1=O 536949417 352189598 /nfs/dbraw/zinc/18/95/98/352189598.db2.gz PWBQMNQHTPRJIP-SSDOTTSWSA-N 0 0 143.186 -0.153 50 0 in-vitro ABAARN CN1CC[C@@](C)(CO)C1=O 536949428 352189632 /nfs/dbraw/zinc/18/96/32/352189632.db2.gz PWBQMNQHTPRJIP-ZETCQYMHSA-N 0 0 143.186 -0.153 50 0 in-vitro ABAARN COC[C@@H](ON)C(=O)OC 536949478 352189680 /nfs/dbraw/zinc/18/96/80/352189680.db2.gz STXMJFDTONIFCS-SCSAIBSYSA-N 0 0 149.146 -0.935 50 0 ABAARN COC(=O)[C@]1(C)C[C@@H](OC)CN1 536949367 352189706 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371637435 /nfs/dbraw/zinc/63/74/35/371637435.db2.gz BPRILLHZUXIUHQ-UHFFFAOYSA-N 0 0 133.538 -0.119 50 0 ABAARN O=c1[nH]c2c(c(=O)[nH]1)COC2 59627650 371638079 /nfs/dbraw/zinc/63/80/79/371638079.db2.gz BAYSNOAIUDTTSD-UHFFFAOYSA-N 0 0 154.125 -0.907 50 0 ABAARN CC(C)(O)CON 59686069 371638421 /nfs/dbraw/zinc/63/84/21/371638421.db2.gz ZRONMPPDQBXARP-UHFFFAOYSA-N 0 0 105.137 -0.352 50 0 ABAARN O=Cc1nc[nH]n1 59723259 371639068 /nfs/dbraw/zinc/63/90/68/371639068.db2.gz RFMOYZFGGVGWRW-UHFFFAOYSA-N 0 0 97.077 -0.383 50 0 ABAARN O[C@H]1C=CNC=N1 86003035 371651359 /nfs/dbraw/zinc/65/13/59/371651359.db2.gz KEOROQRFISMXCH-BYPYZUCNSA-N 0 0 98.105 -0.550 50 0 ABAARN O[C@@H]1C=CNC=N1 86003029 371651956 /nfs/dbraw/zinc/65/19/56/371651956.db2.gz KEOROQRFISMXCH-SCSAIBSYSA-N 0 0 98.105 -0.550 50 0 ABAARN Cc1cc(=O)n2c(n1)NN=CN2 100904771 371661300 /nfs/dbraw/zinc/66/13/00/371661300.db2.gz HRJDUHBBOQRANH-UHFFFAOYSA-N 0 0 165.156 -0.536 50 0 ABAARN OCCOC1COC1 165615440 371680327 /nfs/dbraw/zinc/68/03/27/371680327.db2.gz AQESVRJZOQPGDW-UHFFFAOYSA-N 0 0 118.132 -0.606 50 0 ABAARN Cn1ccccc1=NN 197960959 371697352 /nfs/dbraw/zinc/69/73/52/371697352.db2.gz AGQSTVBBSLABBN-UHFFFAOYSA-O 0 0 124.167 -0.203 50 0 ABAARN C[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H](C)O1 227695415 371721062 /nfs/dbraw/zinc/72/10/62/371721062.db2.gz IGPQPRLYHWWCQS-PBXRRBTRSA-N 0 0 159.185 -0.164 50 0 ABAARN C[C@@H]1C[NH2+][C@@H](C(=O)[O-])[C@@H](C)O1 227695426 371721130 /nfs/dbraw/zinc/72/11/30/371721130.db2.gz IGPQPRLYHWWCQS-HSUXUTPPSA-N 0 0 159.185 -0.164 50 0 ABAARN C[C@@H]1[NH2+][C@H](C(=O)[O-])CO[C@@H]1C 227694915 371721167 /nfs/dbraw/zinc/72/11/67/371721167.db2.gz IDSPKCDHJDFMGH-JKUQZMGJSA-N 0 0 159.185 -0.164 50 0 ABAARN O[C@H]1C[C@@H](O)C1 238855803 371731616 /nfs/dbraw/zinc/73/16/16/371731616.db2.gz STENYDAIMALDKF-ZXZARUISSA-N 0 0 88.106 -0.498 50 0 ABAARN O=C1NC[C@@H](O)n2nccc21 409422256 371815658 /nfs/dbraw/zinc/81/56/58/371815658.db2.gz ZVVXYYDTVFOPLQ-RXMQYKEDSA-N 0 0 153.141 -0.883 50 0 ABAARN O=C1NC[C@H](O)n2nccc21 409422258 371815694 /nfs/dbraw/zinc/81/56/94/371815694.db2.gz ZVVXYYDTVFOPLQ-YFKPBYRVSA-N 0 0 153.141 -0.883 50 0 ABAARN COC(=O)c1nnc2nccn2c1N 616582119 371870182 /nfs/dbraw/zinc/87/01/82/371870182.db2.gz DPHRZQDVQMVRCK-UHFFFAOYSA-N 0 0 193.166 -0.507 50 0 ABAARN CN(C)C(=O)CC(=O)N(C)C 2506665 375286553 /nfs/dbraw/zinc/28/65/53/375286553.db2.gz AOXCXILUIVQCHH-UHFFFAOYSA-N 0 0 158.201 -0.447 50 0 ABAARN Cc1nc(O)c(N)c(=O)[nH]1 2506702 375286643 /nfs/dbraw/zinc/28/66/43/375286643.db2.gz YICLTNFWMVEECR-UHFFFAOYSA-N 0 0 141.130 -0.634 50 0 in-vitro ABAARN Cc1c(C=O)nnn1C 20443818 375291204 /nfs/dbraw/zinc/29/12/04/375291204.db2.gz QABPKWJMGRCUIB-UHFFFAOYSA-N 0 0 125.131 -0.064 50 0 ABAARN COC(=O)CCN1CCN(C)C1=O 52885488 375302329 /nfs/dbraw/zinc/30/23/29/375302329.db2.gz FWMUSUYDUQJKAX-UHFFFAOYSA-N 0 0 186.211 -0.083 50 0 ABAARN CCS(=O)(=O)N1CC[C@H](O)C1 61706857 375307466 /nfs/dbraw/zinc/30/74/66/375307466.db2.gz OUUHOLKGQZCZKD-LURJTMIESA-N 0 0 179.241 -0.597 50 0 ABAARN CCS(=O)(=O)N1CC[C@@H](O)C1 61706858 375307864 /nfs/dbraw/zinc/30/78/64/375307864.db2.gz OUUHOLKGQZCZKD-ZCFIWIBFSA-N 0 0 179.241 -0.597 50 0 ABAARN CCOC(=O)c1ncn(C)n1 71049203 375343030 /nfs/dbraw/zinc/34/30/30/375343030.db2.gz OTTWHLNWDVJKAB-UHFFFAOYSA-N 0 0 155.157 -0.008 50 0 ABAARN C[C@@](O)(C[NH3+])CC(=O)[O-] 78724736 375349613 /nfs/dbraw/zinc/34/96/13/375349613.db2.gz HPWNGDFGOGOKCN-YFKPBYRVSA-N 0 0 133.147 -0.829 50 0 ABAARN C[C@](O)(C[NH3+])CC(=O)[O-] 78724735 375349871 /nfs/dbraw/zinc/34/98/71/375349871.db2.gz HPWNGDFGOGOKCN-RXMQYKEDSA-N 0 0 133.147 -0.829 50 0 ABAARN CN(C)C(=O)N1CCC[C@H]1C(N)=O 82275901 375353436 /nfs/dbraw/zinc/35/34/36/375353436.db2.gz KZEOTSNXFFHHIH-LURJTMIESA-N 0 0 185.227 -0.382 50 0 ABAARN CC(C)N(C)C(=O)[C@@H]1COCCN1 83872034 375384020 /nfs/dbraw/zinc/38/40/20/375384020.db2.gz MDMVXKBLGSAOCB-QMMMGPOBSA-N 0 0 186.255 -0.158 50 0 ABAARN CC(C)N(C)C(=O)[C@H]1COCCN1 83872035 375384908 /nfs/dbraw/zinc/38/49/08/375384908.db2.gz MDMVXKBLGSAOCB-MRVPVSSYSA-N 0 0 186.255 -0.158 50 0 ABAARN CC1([C@H]([NH3+])C(=O)[O-])COC1 238178623 375427278 /nfs/dbraw/zinc/42/72/78/375427278.db2.gz QPPGRHORBRRJSX-SCSAIBSYSA-N 0 0 145.158 -0.565 50 0 in-vitro ABAARN Cn1cc(CO)n(C)c1=O 238544693 375429371 /nfs/dbraw/zinc/42/93/71/375429371.db2.gz OIVPIJPVELOFJR-UHFFFAOYSA-N 0 0 142.158 -0.784 50 0 ABAARN CC(C)(C)n1nnc(CCO)n1 407985657 375537798 /nfs/dbraw/zinc/53/77/98/375537798.db2.gz GFGCZJUFPQUVRV-UHFFFAOYSA-N 0 0 170.216 -0.037 50 0 ABAARN COCc1nnc(CCO)o1 521399144 375538812 /nfs/dbraw/zinc/53/88/12/375538812.db2.gz UZQKJIBWEMVQJZ-UHFFFAOYSA-N 0 0 158.157 -0.249 50 0 ABAARN CO[C@@H]1C[NH2+][C@](C)(C(=O)[O-])C1 521399140 375538844 /nfs/dbraw/zinc/53/88/44/375538844.db2.gz TYVCPOBAXSUEEH-FSPLSTOPSA-N 0 0 159.185 -0.162 50 0 in-vitro ABAARN CO[C@@H]1C[NH2+][C@@](C)(C(=O)[O-])C1 521399139 375538857 /nfs/dbraw/zinc/53/88/57/375538857.db2.gz TYVCPOBAXSUEEH-CAHLUQPWSA-N 0 0 159.185 -0.162 50 0 in-vitro ABAARN C[C@@H](O)CS(=O)(=O)N(C)C 521399026 375539239 /nfs/dbraw/zinc/53/92/39/375539239.db2.gz URSSUMUBGMLAFL-RXMQYKEDSA-N 0 0 167.230 -0.741 50 0 ABAARN CO[C@H]1C[NH2+][C@@](C)(C(=O)[O-])C1 521399141 375539359 /nfs/dbraw/zinc/53/93/59/375539359.db2.gz TYVCPOBAXSUEEH-IYSWYEEDSA-N 0 0 159.185 -0.162 50 0 in-vitro ABAARN CO[C@H]1C[NH2+][C@](C)(C(=O)[O-])C1 521399143 375539373 /nfs/dbraw/zinc/53/93/73/375539373.db2.gz TYVCPOBAXSUEEH-VDTYLAMSSA-N 0 0 159.185 -0.162 50 0 in-vitro ABAARN OCCOc1cncc(F)n1 521398978 375539487 /nfs/dbraw/zinc/53/94/87/375539487.db2.gz VYKWNYGQCURSST-UHFFFAOYSA-N 0 0 158.132 -0.013 50 0 ABAARN C[C@@H]1C(=O)N(N)C(=O)N1C 521399471 375540088 /nfs/dbraw/zinc/54/00/88/375540088.db2.gz NFTKFOWKOSHIDP-GSVOUGTGSA-N 0 0 143.146 -0.857 50 0 ABAARN OCc1nnc2n1CCOCC2 521399395 375540171 /nfs/dbraw/zinc/54/01/71/375540171.db2.gz CHMIIDAKGWNKAF-UHFFFAOYSA-N 0 0 169.184 -0.657 50 0 ABAARN CON1CCN(N)C1=O 521399454 375540225 /nfs/dbraw/zinc/54/02/25/375540225.db2.gz JWMADQAGECNTDS-UHFFFAOYSA-N 0 0 131.135 -0.841 50 0 ABAARN C[NH+](C)C/C=C/C(=O)N1CC[NH2+]CC1 585661715 375558344 /nfs/dbraw/zinc/55/83/44/375558344.db2.gz RFEODEILTMQEAI-ONEGZZNKSA-N 0 0 197.282 -0.464 50 0 ABAARN CC1N[C@H](C)N[C@H](C)N1 19318966 409315167 /nfs/dbraw/zinc/31/51/67/409315167.db2.gz MZSSRMMSFLVKPK-UHFFFAOYSA-N 0 0 129.207 -0.193 50 0 ABAARN CCCCN(C)S(N)(=O)=O 36924382 409322994 /nfs/dbraw/zinc/32/29/94/409322994.db2.gz OJUCUXBDSOXPGI-UHFFFAOYSA-N 0 0 166.246 -0.078 50 0 ABAARN CCN(CC)C(=O)CN(C)CCO 49633545 409371597 /nfs/dbraw/zinc/37/15/97/409371597.db2.gz QWMWRJCZSHYNCD-UHFFFAOYSA-N 0 0 188.271 -0.221 50 0 ABAARN CC(C)C(=O)N1CCNC(=O)C1 59939167 409397374 /nfs/dbraw/zinc/39/73/74/409397374.db2.gz GBXRFAFPMISNOQ-UHFFFAOYSA-N 0 0 170.212 -0.399 50 0 ABAARN NS(=O)(=O)CCOCC1CC1 70048871 409417575 /nfs/dbraw/zinc/41/75/75/409417575.db2.gz MDTVBVBYYLOKAS-UHFFFAOYSA-N 0 0 179.241 -0.299 50 0 ABAARN Cn1cnc(N2CCOCC2)cc1=O 656104046 409420399 /nfs/dbraw/zinc/42/03/99/409420399.db2.gz XKUUXHPGHFDWEH-UHFFFAOYSA-N 0 0 195.222 -0.383 50 0 ABAARN NC(N=O)c1ccc[nH]c1=O 103161385 409449648 /nfs/dbraw/zinc/44/96/48/409449648.db2.gz YUUXSTDSUVJNCM-SNAWJCMRSA-N 0 0 153.141 -0.697 50 0 ABAARN C[N@@H+]1C[C@@H](O)C[C@]1(C)C(=O)[O-] 203851553 409510362 /nfs/dbraw/zinc/51/03/62/409510362.db2.gz HZHAYCIWJCYRQI-CAHLUQPWSA-N 0 0 159.185 -0.474 50 0 in-vitro ABAARN C[N@@H+]1C[C@H](O)C[C@]1(C)C(=O)[O-] 203851564 409510368 /nfs/dbraw/zinc/51/03/68/409510368.db2.gz HZHAYCIWJCYRQI-IYSWYEEDSA-N 0 0 159.185 -0.474 50 0 in-vitro ABAARN COC(=O)[C@H]1NCC12CCOCC2 521398688 410047220 /nfs/dbraw/zinc/04/72/20/410047220.db2.gz ARBGMWHLVHNLBB-SSDOTTSWSA-N 0 0 185.223 -0.072 50 0 ABAARN COC(=O)[C@@H]1NCC12CCOCC2 521398689 410047573 /nfs/dbraw/zinc/04/75/73/410047573.db2.gz ARBGMWHLVHNLBB-ZETCQYMHSA-N 0 0 185.223 -0.072 50 0 ABAARN Nc1ncc(C2(O)COC2)s1 575512860 410079571 /nfs/dbraw/zinc/07/95/71/410079571.db2.gz WLLNRMRUDITWHD-UHFFFAOYSA-N 0 0 172.209 -0.057 50 0 ABAARN Nc1cnn([C@@H]2CCC(=O)NC2)c1 116520311 573291740 /nfs/dbraw/zinc/29/17/40/573291740.db2.gz PXLUSILRNMCAHZ-SSDOTTSWSA-N 0 0 180.211 -0.084 50 0 ABAARN Nc1cnn([C@H]2CCC(=O)NC2)c1 116520315 573291907 /nfs/dbraw/zinc/29/19/07/573291907.db2.gz PXLUSILRNMCAHZ-ZETCQYMHSA-N 0 0 180.211 -0.084 50 0 ABAARN COC(=O)C1(N)CC(CO)C1 257810035 573399240 /nfs/dbraw/zinc/39/92/40/573399240.db2.gz AACQYDPLUABCBS-UHFFFAOYSA-N 0 0 159.185 -0.741 50 0 ABAARN CS(=O)(=O)c1ccc(CO)nc1 238385143 573420433 /nfs/dbraw/zinc/42/04/33/573420433.db2.gz VSEUBPWEWYGUTG-UHFFFAOYSA-N 0 0 187.220 -0.023 50 0 ABAARN COC1(CO)COC1 257820758 573474341 /nfs/dbraw/zinc/47/43/41/573474341.db2.gz DOLJKAPLHUHXSW-UHFFFAOYSA-N 0 0 118.132 -0.606 50 0 ABAARN Cc1[nH][nH]c(=O)c1C[C@H](C)O 238447761 573610004 /nfs/dbraw/zinc/61/00/04/573610004.db2.gz FCLSMJBKGYMRDK-UJURSFKZSA-N 0 0 156.185 -0.121 50 0 ABAARN Nc1cc(N)cc(C[C@@H]([NH3+])C(=O)[O-])c1 223217780 573638974 /nfs/dbraw/zinc/63/89/74/573638974.db2.gz ZQYLZRZOVQVWSK-MRVPVSSYSA-N 0 0 195.222 -0.195 50 0 ABAARN COC(=O)[C@@H]1CCc2nc(N)nn2C1 257851834 573731400 /nfs/dbraw/zinc/73/14/00/573731400.db2.gz PAUMHMUNCLTBDI-RXMQYKEDSA-N 0 0 196.210 -0.404 50 0 ABAARN CCN1C(=O)C[C@@H](O)C1=O 100325732 573794414 /nfs/dbraw/zinc/79/44/14/573794414.db2.gz PLQFPWUYWKWMJU-SCSAIBSYSA-N 0 0 143.142 -0.874 50 0 in-vitro ABAARN C[C@@H]1C[NH2+]C[C@@H](CC(=O)[O-])O1 87204535 573830363 /nfs/dbraw/zinc/83/03/63/573830363.db2.gz XKZALAGWGNOWMN-PHDIDXHHSA-N 0 0 159.185 -0.162 50 0 ABAARN C[C@H]1C[NH2+]C[C@@H](CC(=O)[O-])O1 87204538 573830780 /nfs/dbraw/zinc/83/07/80/573830780.db2.gz XKZALAGWGNOWMN-NTSWFWBYSA-N 0 0 159.185 -0.162 50 0 ABAARN C[C@@H]1C[NH2+]C[C@H](CC(=O)[O-])O1 87204529 573830823 /nfs/dbraw/zinc/83/08/23/573830823.db2.gz XKZALAGWGNOWMN-RITPCOANSA-N 0 0 159.185 -0.162 50 0 ABAARN CC(=O)N(C)[C@@H]1COC[C@@H]1O 585298615 573847445 /nfs/dbraw/zinc/84/74/45/573847445.db2.gz YCPVDCJXOFFKLM-RQJHMYQMSA-N 0 0 159.185 -0.776 50 0 ABAARN CC(=O)N(C)[C@H]1COC[C@H]1O 585298614 573847476 /nfs/dbraw/zinc/84/74/76/573847476.db2.gz YCPVDCJXOFFKLM-NKWVEPMBSA-N 0 0 159.185 -0.776 50 0 ABAARN COC(=O)[C@@H](O)c1ccnn1C 84379087 573866411 /nfs/dbraw/zinc/86/64/11/573866411.db2.gz JCJOEMYSMJDYCP-LURJTMIESA-N 0 0 170.168 -0.374 50 0 ABAARN Cc1nc2n(n1)CCC(=N)N2 238540843 573866970 /nfs/dbraw/zinc/86/69/70/573866970.db2.gz CRTBPYDTPKSAQB-UHFFFAOYSA-N 0 0 151.173 -0.021 50 0 ABAARN CC1(C)OC[C@@H]([C@](C)(O)CO)O1 197135224 573890905 /nfs/dbraw/zinc/89/09/05/573890905.db2.gz VEVJWYFNIUERBD-POYBYMJQSA-N 0 0 176.212 -0.119 50 0 biogenic ABAARN COC(=O)[C@H]1CNC(=O)C[C@H]1C 215498818 573907005 /nfs/dbraw/zinc/90/70/05/573907005.db2.gz QVQLRSVTIYNAOA-RITPCOANSA-N 0 0 171.196 -0.068 50 0 ABAARN C=CC(=O)N1CC(CO)C1 84986708 573937361 /nfs/dbraw/zinc/93/73/61/573937361.db2.gz UTXSEZRQAYRZOV-UHFFFAOYSA-N 0 0 141.170 -0.377 50 0 ABAARN CC(C)[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-] 1575504 517463592 /nfs/dbraw/zinc/46/35/92/517463592.db2.gz LIWMQSWFLXEGMA-PHDIDXHHSA-N 0 0 188.227 -0.441 50 0 endogenous,in-man ABAARN COC(=O)[C@@]1(C)C[C@H](OC)CN1 536949366 518008072 /nfs/dbraw/zinc/00/80/72/518008072.db2.gz HFQNIMCOHKYHAC-POYBYMJQSA-N 0 0 173.212 -0.074 50 0 ABAARN CC(=O)[C@H]1CN(C)CCN1C 81155007 518219509 /nfs/dbraw/zinc/21/95/09/518219509.db2.gz OVUPHWFDBFNPKJ-MRVPVSSYSA-N 0 0 156.229 -0.179 50 0 in-vitro ABAARN CC(=O)N1CCN(C(=O)N(C)C)CC1 70225223 519575231 /nfs/dbraw/zinc/57/52/31/519575231.db2.gz OLLANIVJSAYAEN-UHFFFAOYSA-N 0 0 199.254 -0.168 50 0 ABAARN CC(=O)N1CCN(C(N)=O)CC1 6508721 519582490 /nfs/dbraw/zinc/58/24/90/519582490.db2.gz DBVCCTKTVHHAAW-UHFFFAOYSA-N 0 0 171.200 -0.771 50 0 ABAARN CC(=O)NC1(C(=O)[O-])CC[NH2+]CC1 82525547 519642147 /nfs/dbraw/zinc/64/21/47/519642147.db2.gz OTWSFBLJCGYKEF-UHFFFAOYSA-N 0 0 186.211 -0.671 50 0 biogenic ABAARN CCO[N-]C(=O)C[NH3+] 83116720 520227817 /nfs/dbraw/zinc/22/78/17/520227817.db2.gz YOEYTDCWDQNPJC-UHFFFAOYSA-N 0 0 118.136 -0.987 50 0 ABAARN COc1nnc(Cc2nn[nH]n2)s1 95318624 629711538 /nfs/dbraw/zinc/71/15/38/629711538.db2.gz YZKYLJHBCNZLFR-UHFFFAOYSA-N 0 0 198.211 -0.349 50 0 ABAARN c1cnn(CCc2nn[nH]n2)n1 95252162 629713931 /nfs/dbraw/zinc/71/39/31/629713931.db2.gz VXKHZKBSJGFMKI-UHFFFAOYSA-N 0 0 165.160 -0.966 50 0 ABAARN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1csnn1 757188516 629721870 /nfs/dbraw/zinc/72/18/70/629721870.db2.gz FWJQRDYXLZZQPD-CRCLSJGQSA-N 0 0 199.235 -0.074 50 0 ABAARN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1csnn1 757188520 629723555 /nfs/dbraw/zinc/72/35/55/629723555.db2.gz FWJQRDYXLZZQPD-WHFBIAKZSA-N 0 0 199.235 -0.074 50 0 ABAARN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1csnn1 757188518 629723874 /nfs/dbraw/zinc/72/38/74/629723874.db2.gz FWJQRDYXLZZQPD-RFZPGFLSSA-N 0 0 199.235 -0.074 50 0 ABAARN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1csnn1 757188519 629725342 /nfs/dbraw/zinc/72/53/42/629725342.db2.gz FWJQRDYXLZZQPD-UHNVWZDZSA-N 0 0 199.235 -0.074 50 0 ABAARN N#CN1CC1 39255185 629892502 /nfs/dbraw/zinc/89/25/02/629892502.db2.gz QVDCANBBJMFTOO-UHFFFAOYSA-N 0 0 68.079 -0.217 50 0 ABAARN Nn1nc2cc3nnnc3cc2[nH]1 3163207 629917669 /nfs/dbraw/zinc/91/76/69/629917669.db2.gz DRXVJEGQOCPBRU-UHFFFAOYSA-N 0 0 175.155 -0.584 50 0 ABAARN CCOC(=O)[C@@H](N)CCOC 39058202 521071512 /nfs/dbraw/zinc/07/15/12/521071512.db2.gz ZMXGJUAWEAKABJ-LURJTMIESA-N 0 0 161.201 -0.087 50 0 in-vitro ABAARN CCN1CCNC(=O)[C@H]1C 81947177 521702715 /nfs/dbraw/zinc/70/27/15/521702715.db2.gz OLGAHMATLDVOFE-ZCFIWIBFSA-N 0 0 142.202 -0.173 50 0 in-vitro ABAARN CCN1CCNC(=O)[C@@H]1C 81947174 521702687 /nfs/dbraw/zinc/70/26/87/521702687.db2.gz OLGAHMATLDVOFE-LURJTMIESA-N 0 0 142.202 -0.173 50 0 in-vitro ABAARN CO[N+](=O)[O-] 81915135 521774565 /nfs/dbraw/zinc/77/45/65/521774565.db2.gz LRMHVVPPGGOAJQ-UHFFFAOYSA-N 0 0 77.039 -0.176 50 0 ABAARN CNC(=O)c1n[nH]nc1SC 4475691 521929538 /nfs/dbraw/zinc/92/95/38/521929538.db2.gz DOPMYUZEJDRSSC-UHFFFAOYSA-N 0 0 172.213 -0.114 50 0 ABAARN OC[C@@H]1CN(c2ncccn2)CCO1 86831454 527595009 /nfs/dbraw/zinc/59/50/09/527595009.db2.gz WCLNYIIZHPQYLS-QMMMGPOBSA-N 0 0 195.222 -0.326 50 0 in-vitro ABAARN C[NH2+]Cc1nc(=O)o[n-]1 82563961 522162054 /nfs/dbraw/zinc/16/20/54/522162054.db2.gz ZZLGCJFHPBHNHV-UHFFFAOYSA-N 0 0 129.119 -0.505 50 0 ABAARN COC(=O)c1nc(OC)n(C)n1 407947235 522390383 /nfs/dbraw/zinc/39/03/83/522390383.db2.gz RUXSWCVHTZXSSY-UHFFFAOYSA-N 0 0 171.156 -0.390 50 0 ABAARN COCC(C)(C)CS(N)(=O)=O 83163351 522814438 /nfs/dbraw/zinc/81/44/38/522814438.db2.gz IFNGHOLRFPPIQT-UHFFFAOYSA-N 0 0 181.257 -0.053 50 0 ABAARN CO[C@@H](CC[NH3+])C(=O)[O-] 82776002 523497848 /nfs/dbraw/zinc/49/78/48/523497848.db2.gz AAUVJZOKHPCUGY-BYPYZUCNSA-N 0 0 133.147 -0.565 50 0 ABAARN COC(=O)[C@@H](N)CCF 87775624 523596418 /nfs/dbraw/zinc/59/64/18/523596418.db2.gz IYXULAKDLPCWPN-BYPYZUCNSA-N 0 0 135.138 -0.154 50 0 ABAARN CN1CC(=O)Nc2cncnc21 95218300 523745958 /nfs/dbraw/zinc/74/59/58/523745958.db2.gz UCYLPCDIRNPSRP-UHFFFAOYSA-N 0 0 164.168 -0.135 50 0 in-vitro ABAARN OC[C@@H]1NCc2n[nH]cc21 24382189 630023083 /nfs/dbraw/zinc/02/30/83/630023083.db2.gz GZUAHCNBRUFOGQ-LURJTMIESA-N 0 0 139.158 -0.454 50 0 ABAARN OCc1cnc2n1CCOC2 24539426 630026236 /nfs/dbraw/zinc/02/62/36/630026236.db2.gz FGQQANPZDFWDOK-UHFFFAOYSA-N 0 0 154.169 -0.094 50 0 ABAARN CC(=O)O[C@H]1CO[C@@H]2[C@@H](O)CO[C@H]12 5166658 630053274 /nfs/dbraw/zinc/05/32/74/630053274.db2.gz ASUQMWUAFHPXOG-RULNZFCNSA-N 0 0 188.179 -0.923 50 0 ABAARN CON1CCC(c2nn[nH]n2)CC1 888094367 630057493 /nfs/dbraw/zinc/05/74/93/630057493.db2.gz NPVKFYIYEBLHFQ-UHFFFAOYSA-N 0 0 183.215 -0.060 50 0 ABAARN Cc1nnc(Cc2nn[nH]n2)[nH]1 95214793 630058596 /nfs/dbraw/zinc/05/85/96/630058596.db2.gz CCKPMAZMEYFTHB-UHFFFAOYSA-N 0 0 165.160 -0.783 50 0 ABAARN COC(=O)[C@H](N)CCF 87775623 523911362 /nfs/dbraw/zinc/91/13/62/523911362.db2.gz IYXULAKDLPCWPN-SCSAIBSYSA-N 0 0 135.138 -0.154 50 0 ABAARN CN1CCN([C@@H]2CCCNC2=O)CC1 407947202 523917751 /nfs/dbraw/zinc/91/77/51/523917751.db2.gz NGUXRWRYTQFPCS-SECBINFHSA-N 0 0 197.282 -0.488 50 0 ABAARN CN1CCN([C@H]2CCCNC2=O)CC1 407947203 523922266 /nfs/dbraw/zinc/92/22/66/523922266.db2.gz NGUXRWRYTQFPCS-VIFPVBQESA-N 0 0 197.282 -0.488 50 0 ABAARN CO[C@H](CC[NH3+])C(=O)[O-] 82776003 523928870 /nfs/dbraw/zinc/92/88/70/523928870.db2.gz AAUVJZOKHPCUGY-SCSAIBSYSA-N 0 0 133.147 -0.565 50 0 ABAARN CC(=O)N(C)[C@@H]1COC[C@H]1O 306527622 630118781 /nfs/dbraw/zinc/11/87/81/630118781.db2.gz YCPVDCJXOFFKLM-RNFRBKRXSA-N 0 0 159.185 -0.776 50 0 ABAARN COC(=O)[C@]1(OC)CCOC1 261153891 524017888 /nfs/dbraw/zinc/01/78/88/524017888.db2.gz SXZUQISHAIFDRZ-ZETCQYMHSA-N 0 0 160.169 -0.035 50 0 ABAARN O=C1NCCCNCC1(F)F 950757210 630211159 /nfs/dbraw/zinc/21/11/59/630211159.db2.gz HJVYCRFFLXLXBA-UHFFFAOYSA-N 0 0 164.155 -0.269 50 0 ABAARN C[C@@H](O)CCS(=O)(=O)N(C)C 950757585 630211254 /nfs/dbraw/zinc/21/12/54/630211254.db2.gz XTLLIAKOKOGSAQ-ZCFIWIBFSA-N 0 0 181.257 -0.351 50 0 ABAARN O=C1CC2(CN1)CC(O)C2 950756032 630211262 /nfs/dbraw/zinc/21/12/62/630211262.db2.gz CCHMPVXRMIHTHP-UHFFFAOYSA-N 0 0 141.170 -0.353 50 0 ABAARN C[C@H](O)CCS(=O)(=O)N(C)C 950757584 630212084 /nfs/dbraw/zinc/21/20/84/630212084.db2.gz XTLLIAKOKOGSAQ-LURJTMIESA-N 0 0 181.257 -0.351 50 0 ABAARN Cn1ncc(C=O)c1S(C)(=O)=O 950757211 630212199 /nfs/dbraw/zinc/21/21/99/630212199.db2.gz HLVQEOFLAHUTOG-UHFFFAOYSA-N 0 0 188.208 -0.364 50 0 ABAARN [NH3+]Cc1nccn1CC(=O)[O-] 87343277 630758596 /nfs/dbraw/zinc/75/85/96/630758596.db2.gz FDBHSGPRQBDGNJ-UHFFFAOYSA-N 0 0 155.157 -0.574 50 0 ABAARN O=C(CN1CCOCC1)N1CC=CC1 910010303 630796522 /nfs/dbraw/zinc/79/65/22/630796522.db2.gz BZDVUCCTYGCOHC-UHFFFAOYSA-N 0 0 196.250 -0.283 50 0 ABAARN C/C=C/C(=O)N[C@H]1CC(=O)N(C)C1 82275358 630839019 /nfs/dbraw/zinc/83/90/19/630839019.db2.gz TXDPIOYKNIILTI-SDLBARTOSA-N 0 0 182.223 -0.091 50 0 ABAARN C/C=C/C(=O)N[C@@H]1CC(=O)N(C)C1 82275357 630840813 /nfs/dbraw/zinc/84/08/13/630840813.db2.gz TXDPIOYKNIILTI-KGGZQZJCSA-N 0 0 182.223 -0.091 50 0 ABAARN NNc1ccc(N[SH](=O)=O)cc1 21301348 631014128 /nfs/dbraw/zinc/01/41/28/631014128.db2.gz CAMKUUBZNRTMQC-UHFFFAOYSA-N 0 0 187.224 -0.090 50 0 ABAARN CCOC(=O)[C@@H]1C[C@H]1C(=O)NC 929813336 631101789 /nfs/dbraw/zinc/10/17/89/631101789.db2.gz RAMJKPYBMNXMTN-PHDIDXHHSA-N 0 0 171.196 -0.068 50 0 ABAARN O=C([O-])[C@@H]1COC2(C[NH2+]C2)C1 950757319 631156035 /nfs/dbraw/zinc/15/60/35/631156035.db2.gz SYYWGSGPWFJYEG-YFKPBYRVSA-N 0 0 157.169 -0.551 50 0 ABAARN NC(=O)C1(OCCO)CCC1 950757169 631155726 /nfs/dbraw/zinc/15/57/26/631155726.db2.gz CZNCENZDKONLSH-UHFFFAOYSA-N 0 0 159.185 -0.597 50 0 ABAARN CCOC(=O)C(F)(F)C1(O)CNC1 950757155 631156115 /nfs/dbraw/zinc/15/61/15/631156115.db2.gz BTTAHOMDLBRSAU-UHFFFAOYSA-N 0 0 195.165 -0.481 50 0 ABAARN CS(C)(=O)=NC(N)=S 950757354 631156514 /nfs/dbraw/zinc/15/65/14/631156514.db2.gz WMFCCRQOYSIXSP-UHFFFAOYSA-N 0 0 152.244 -0.042 50 0 ABAARN O=S1(=O)NCCC12CC2 950756123 631156575 /nfs/dbraw/zinc/15/65/75/631156575.db2.gz QVFDGKZVQNOJAF-UHFFFAOYSA-N 0 0 147.199 -0.158 50 0 ABAARN O=C([O-])[C@H]1COC2(C[NH2+]C2)C1 950757318 631156605 /nfs/dbraw/zinc/15/66/05/631156605.db2.gz SYYWGSGPWFJYEG-RXMQYKEDSA-N 0 0 157.169 -0.551 50 0 ABAARN CC(=O)NCCc1nnc[nH]1 80577688 631157327 /nfs/dbraw/zinc/15/73/27/631157327.db2.gz ZPGCGIMJYQSRDF-UHFFFAOYSA-N 0 0 154.173 -0.517 50 0 ABAARN NCC(F)(F)C(N)=O 196471265 631158645 /nfs/dbraw/zinc/15/86/45/631158645.db2.gz FYRVGBQSNBOWEY-UHFFFAOYSA-N 0 0 124.090 -0.934 50 0 ABAARN CN(C)c1cnc(-c2nn[nH]n2)cn1 95306588 631161168 /nfs/dbraw/zinc/16/11/68/631161168.db2.gz KPESSHBTFXRZQD-UHFFFAOYSA-N 0 0 191.198 -0.277 50 0 ABAARN Cc1nc[nH]c1Cc1nn[nH]n1 95193597 631161201 /nfs/dbraw/zinc/16/12/01/631161201.db2.gz DWGBLDPXJMVSSS-UHFFFAOYSA-N 0 0 164.172 -0.178 50 0 ABAARN COCCOC(=O)CC(N)=S 958527994 631163838 /nfs/dbraw/zinc/16/38/38/631163838.db2.gz KSUFXDQFTWSWLI-UHFFFAOYSA-N 0 0 177.225 -0.148 50 0 ABAARN N[C@H](c1nccs1)C1(O)C[NH2+]C1 958527500 631163236 /nfs/dbraw/zinc/16/32/36/631163236.db2.gz AQGMDRYXFPITAV-RXMQYKEDSA-N 0 0 185.252 -0.523 50 0 ABAARN [NH3+][C@@H](c1ccns1)C1(O)COC1 958527619 631163562 /nfs/dbraw/zinc/16/35/62/631163562.db2.gz BMSHURFRISNQTD-LURJTMIESA-N 0 0 186.236 -0.096 50 0 ABAARN Cn1cncc1[C@@H]([NH3+])C1(O)COC1 958527756 631163616 /nfs/dbraw/zinc/16/36/16/631163616.db2.gz GRCNXTWMBFIVDP-SSDOTTSWSA-N 0 0 183.211 -0.819 50 0 ABAARN N[C@@H](c1ccns1)C1(O)C[NH2+]C1 958528284 631163640 /nfs/dbraw/zinc/16/36/40/631163640.db2.gz PVRUMLUNYZQMPK-LURJTMIESA-N 0 0 185.252 -0.523 50 0 ABAARN N[C@@H](c1nccs1)C1(O)C[NH2+]C1 958527501 631163921 /nfs/dbraw/zinc/16/39/21/631163921.db2.gz AQGMDRYXFPITAV-YFKPBYRVSA-N 0 0 185.252 -0.523 50 0 ABAARN Cn1cncc1[C@H]([NH3+])C1(O)COC1 958527757 631164053 /nfs/dbraw/zinc/16/40/53/631164053.db2.gz GRCNXTWMBFIVDP-ZETCQYMHSA-N 0 0 183.211 -0.819 50 0 ABAARN N[C@H](c1ccns1)C1(O)C[NH2+]C1 958528285 631164068 /nfs/dbraw/zinc/16/40/68/631164068.db2.gz PVRUMLUNYZQMPK-ZCFIWIBFSA-N 0 0 185.252 -0.523 50 0 ABAARN [NH3+][C@H](c1ccns1)C1(O)COC1 958527620 631164095 /nfs/dbraw/zinc/16/40/95/631164095.db2.gz BMSHURFRISNQTD-ZCFIWIBFSA-N 0 0 186.236 -0.096 50 0 ABAARN NC(=O)C=Cc1c[nH]cn1 116295356 631172092 /nfs/dbraw/zinc/17/20/92/631172092.db2.gz CKJRUPKSMAKXNR-UPHRSURJSA-N 0 0 137.142 -0.092 50 0 ABAARN C[C@H]([NH3+])c1nc(=O)o[n-]1 82563935 524870086 /nfs/dbraw/zinc/87/00/86/524870086.db2.gz DLIXCIHFDJKAQQ-REOHCLBHSA-N 0 0 129.119 -0.205 50 0 ABAARN C[C@@H]([NH3+])c1nc(=O)o[n-]1 82563936 525033336 /nfs/dbraw/zinc/03/33/36/525033336.db2.gz DLIXCIHFDJKAQQ-UWTATZPHSA-N 0 0 129.119 -0.205 50 0 ABAARN Cc1cc(N)c(N)c(=O)n1C 238559981 525033526 /nfs/dbraw/zinc/03/35/26/525033526.db2.gz OBMFGEPVDWFHTG-UHFFFAOYSA-N 0 0 153.185 -0.142 50 0 ABAARN C[C@@H]1O[C@H](C)C[NH2+][C@H]1C(=O)[O-] 87505984 525105024 /nfs/dbraw/zinc/10/50/24/525105024.db2.gz IGPQPRLYHWWCQS-NGJCXOISSA-N 0 0 159.185 -0.164 50 0 ABAARN C[C@@H]1O[C@H](C)C[NH2+][C@@H]1C(=O)[O-] 87505975 525106633 /nfs/dbraw/zinc/10/66/33/525106633.db2.gz IGPQPRLYHWWCQS-SRQIZXRXSA-N 0 0 159.185 -0.164 50 0 ABAARN CS(=O)(=O)n1ccc(N)n1 82347429 525283633 /nfs/dbraw/zinc/28/36/33/525283633.db2.gz GRWSEFABXWAPMV-UHFFFAOYSA-N 0 0 161.186 -0.727 50 0 ABAARN CNC(=O)c1cn(C)nc1C(=O)NC 3620512 1224161883 /nfs/dbraw/zinc/16/18/83/1224161883.db2.gz FZYNPLSCEWOVQV-UHFFFAOYSA-N 0 0 196.210 -0.861 50 0 ABAARN Oc1cnc(OC2COC2)nc1 96299625 1224181545 /nfs/dbraw/zinc/18/15/45/1224181545.db2.gz VMAKPVWDLNURJQ-UHFFFAOYSA-N 0 0 168.152 -0.040 50 0 ABAARN O=C1N=CN=C2N=CN=C12 196523163 1224204378 /nfs/dbraw/zinc/20/43/78/1224204378.db2.gz UYLWKSJTHLRFBX-UHFFFAOYSA-N 0 0 134.098 -0.564 50 0 endogenous ABAARN Nc1cnn2c1C(=O)NCC2 585164291 1224345220 /nfs/dbraw/zinc/34/52/20/1224345220.db2.gz OQPWAHKPHINQSM-UHFFFAOYSA-N 0 0 152.157 -0.791 50 0 ABAARN C=CC(=O)N1CCn2ncnc2C1 1330751775 1224447541 /nfs/dbraw/zinc/44/75/41/1224447541.db2.gz LAZORZUMOJBQJZ-UHFFFAOYSA-N 0 0 178.195 -0.194 50 0 ABAARN Cc1nc(N2CCOCC2)cc(=O)[nH]1 96345930 526631119 /nfs/dbraw/zinc/63/11/19/526631119.db2.gz HVUNVDNLCOIYBA-UHFFFAOYSA-N 0 0 195.222 -0.085 50 0 ABAARN O=C1CC(=O)C2(CCC2)N1 306203852 526960509 /nfs/dbraw/zinc/96/05/09/526960509.db2.gz OYCMMUYPXXTAJK-UHFFFAOYSA-N 0 0 139.154 -0.002 50 0 ABAARN O=C1C[C@@H](CO)C2(CCOCC2)CN1 307510544 527017834 /nfs/dbraw/zinc/01/78/34/527017834.db2.gz WBGWDHOMJHNFKE-QMMMGPOBSA-N 0 0 199.250 -0.088 50 0 ABAARN O=C1C[C@H](CO)C2(CCOCC2)CN1 307510537 527027100 /nfs/dbraw/zinc/02/71/00/527027100.db2.gz WBGWDHOMJHNFKE-MRVPVSSYSA-N 0 0 199.250 -0.088 50 0 ABAARN Nc1nc(Cl)cc(=O)[nH]1 100770654 527138124 /nfs/dbraw/zinc/13/81/24/527138124.db2.gz MSRQJRMSIXSASW-UHFFFAOYSA-N 0 0 145.549 -0.131 50 0 ABAARN Cn1cc(C(N)=S)nn1 306691611 527175381 /nfs/dbraw/zinc/17/53/81/527175381.db2.gz ODYJBZUGJMCLMP-UHFFFAOYSA-N 0 0 142.187 -0.551 50 0 ABAARN Cn1cc(N)cc1C(N)=O 6523755 527240032 /nfs/dbraw/zinc/24/00/32/527240032.db2.gz VFWAWGNLESCBDG-UHFFFAOYSA-N 0 0 139.158 -0.294 50 0 in-vitro ABAARN Cn1ccc(CCO)n1 84283746 527351327 /nfs/dbraw/zinc/35/13/27/527351327.db2.gz UZCBREWTHAFSBZ-UHFFFAOYSA-N 0 0 126.159 -0.045 50 0 in-vitro ABAARN [NH3+][C@H](CCF)C(=O)[O-] 83119819 527385442 /nfs/dbraw/zinc/38/54/42/527385442.db2.gz LJYFXGDRJCHELF-GSVOUGTGSA-N 0 0 121.111 -0.242 50 0 ABAARN O=c1[nH]c(=O)c2nc(Cl)[nH]c2[nH]1 4430890 527446238 /nfs/dbraw/zinc/44/62/38/527446238.db2.gz OZPCWWUKRLUQSS-UHFFFAOYSA-N 0 0 186.558 -0.043 50 0 endogenous,in-man ABAARN O=c1ccncn1CCO 82599190 527491954 /nfs/dbraw/zinc/49/19/54/527491954.db2.gz HFZYCRPBIIVEAW-UHFFFAOYSA-N 0 0 140.142 -0.764 50 0 ABAARN O=c1ccncn1CCCO 82599186 527492613 /nfs/dbraw/zinc/49/26/13/527492613.db2.gz HSLODCRGRKUNTL-UHFFFAOYSA-N 0 0 154.169 -0.374 50 0 ABAARN O=c1nncc(N2CCC(O)CC2)[nH]1 96029599 527496472 /nfs/dbraw/zinc/49/64/72/527496472.db2.gz MAPOISVPQIVRRK-UHFFFAOYSA-N 0 0 196.210 -0.874 50 0 ABAARN Cn1cncc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 85182483 527512882 /nfs/dbraw/zinc/51/28/82/527512882.db2.gz JFNIENPNGJOSRV-RNFRBKRXSA-N 0 0 195.222 -0.192 50 0 ABAARN Nc1cnn(CCO)c1N 21301307 527539025 /nfs/dbraw/zinc/53/90/25/527539025.db2.gz KDBUTNSQYYLYOY-UHFFFAOYSA-N 0 0 142.162 -0.960 50 0 ABAARN O=C([O-])C1(N2CC[NH2+]CC2)CC1 117469663 527556549 /nfs/dbraw/zinc/55/65/49/527556549.db2.gz HDTINWJCIDYFPP-UHFFFAOYSA-N 0 0 170.212 -0.491 50 0 ABAARN OC[C@H](O)C1CC1 81914990 527611244 /nfs/dbraw/zinc/61/12/44/527611244.db2.gz BGVZHHMFIIQQEX-YFKPBYRVSA-N 0 0 102.133 -0.250 50 0 in-vitro ABAARN OC[C@H]1CN(c2ncccn2)CCO1 86831455 527621376 /nfs/dbraw/zinc/62/13/76/527621376.db2.gz WCLNYIIZHPQYLS-MRVPVSSYSA-N 0 0 195.222 -0.326 50 0 in-vitro ABAARN CC(C)OC(=O)CO 1592140 527796653 /nfs/dbraw/zinc/79/66/53/527796653.db2.gz AZKIQQBSVTWCGY-UHFFFAOYSA-N 0 0 118.132 -0.070 50 0 in-vitro ABAARN CN(C)c1n[nH]c(N(C)C)n1 3104947 529801610 /nfs/dbraw/zinc/80/16/10/529801610.db2.gz JJGXKXPPLXDJBG-UHFFFAOYSA-N 0 0 155.205 -0.063 50 0 ABAARN NC(=O)c1cccc(C(N)=O)n1 403140 534491723 /nfs/dbraw/zinc/49/17/23/534491723.db2.gz UUVCRNTVNKTNRK-UHFFFAOYSA-N 0 0 165.152 -0.721 50 0 in-vitro ABAARN Nc1n[n+]([O-])c2ccccc2[n+]1[O-] 1607808 534972232 /nfs/dbraw/zinc/97/22/32/534972232.db2.gz ORYDPOVDJJZGHQ-UHFFFAOYSA-N 0 0 178.151 -0.916 50 0 investigational ABAARN Nc1nc2ccccc2[n+]([O-])n1 6099 534972582 /nfs/dbraw/zinc/97/25/82/534972582.db2.gz BBRWGJRKAHEZBG-UHFFFAOYSA-N 0 0 162.152 -0.155 50 0 in-vitro ABAARN [O-][n+]1ccccn1 1579847 534974881 /nfs/dbraw/zinc/97/48/81/534974881.db2.gz GAJBWMUZVXJIBO-UHFFFAOYSA-N 0 0 96.089 -0.285 50 0 ABAARN CN1CCN(c2cc(N)ncn2)CC1 39641299 536420475 /nfs/dbraw/zinc/42/04/75/536420475.db2.gz NBVLAXUVAVBGGR-UHFFFAOYSA-N 0 0 193.254 -0.189 50 0 ABAARN CN1CCN(c2ccnc(N)n2)CC1 40977146 536424105 /nfs/dbraw/zinc/42/41/05/536424105.db2.gz XEKHYAPKOUIALX-UHFFFAOYSA-N 0 0 193.254 -0.189 50 0 in-vitro ABAARN CN1CCN(c2ncc(N)cn2)CC1 40455054 536426856 /nfs/dbraw/zinc/42/68/56/536426856.db2.gz IJAHRSPWFZQXTO-UHFFFAOYSA-N 0 0 193.254 -0.189 50 0 in-vitro ABAARN CNC(=O)c1nnn(C)c1C 244461 537775737 /nfs/dbraw/zinc/77/57/37/537775737.db2.gz NEZAEQJARBJFJC-UHFFFAOYSA-N 0 0 154.173 -0.517 50 0 ABAARN CCn1cnc(C(N)=O)c1C(N)=O 5115247 537776462 /nfs/dbraw/zinc/77/64/62/537776462.db2.gz LDEBXHKDUPTRRM-UHFFFAOYSA-N 0 0 182.183 -0.899 50 0 ABAARN COCCC(=O)N1CCC(=O)N1 675069521 537781265 /nfs/dbraw/zinc/78/12/65/537781265.db2.gz HWMCFXJNRMRPLI-UHFFFAOYSA-N 0 0 172.184 -0.714 50 0 ABAARN CCC(=O)N1CCC(=O)N1 675069247 537781349 /nfs/dbraw/zinc/78/13/49/537781349.db2.gz DHKHPJDQFVDKRF-UHFFFAOYSA-N 0 0 142.158 -0.340 50 0 ABAARN O=C1CCN(C(=O)C2CC2)N1 675070149 537781957 /nfs/dbraw/zinc/78/19/57/537781957.db2.gz QHCSUCWXMBQAQK-UHFFFAOYSA-N 0 0 154.169 -0.340 50 0 ABAARN CC(C)C(=O)N1CCC(=O)N1 675070231 537782183 /nfs/dbraw/zinc/78/21/83/537782183.db2.gz SOMWWVHDVBRUFK-UHFFFAOYSA-N 0 0 156.185 -0.094 50 0 ABAARN O=C1COC(=O)C12CCOCC2 685939200 537812183 /nfs/dbraw/zinc/81/21/83/537812183.db2.gz SKUIGYKVHGGEIF-UHFFFAOYSA-N 0 0 170.164 -0.091 50 0 ABAARN COCC1(S(N)(=O)=O)CCC1 685945581 537812540 /nfs/dbraw/zinc/81/25/40/537812540.db2.gz ISHSGNPJCNNESX-UHFFFAOYSA-N 0 0 179.241 -0.156 50 0 ABAARN Nc1cnc2c(c1)CNC2=O 685944154 537813448 /nfs/dbraw/zinc/81/34/48/537813448.db2.gz RWLZVLRWZUUPAQ-UHFFFAOYSA-N 0 0 149.153 -0.093 50 0 ABAARN O=C1OCCNC12CCOCC2 685944601 537813496 /nfs/dbraw/zinc/81/34/96/537813496.db2.gz FVODLSJKTFLMDU-UHFFFAOYSA-N 0 0 171.196 -0.318 50 0 ABAARN C=CC(=O)N1CCCNC(=O)[C@@H]1C 685940330 537813522 /nfs/dbraw/zinc/81/35/22/537813522.db2.gz DRTRXMSAOPWORY-ZETCQYMHSA-N 0 0 182.223 -0.091 50 0 ABAARN C=CC(=O)N1CCCNC(=O)[C@H]1C 685940329 537814587 /nfs/dbraw/zinc/81/45/87/537814587.db2.gz DRTRXMSAOPWORY-SSDOTTSWSA-N 0 0 182.223 -0.091 50 0 ABAARN CCc1n[nH]cc1N(CCO)CCO 685948473 537827303 /nfs/dbraw/zinc/82/73/03/537827303.db2.gz OVXNRBQCGFPLLZ-UHFFFAOYSA-N 0 0 199.254 -0.237 50 0 ABAARN Nc1cnn([C@H]2CCOC2)n1 685951226 537830833 /nfs/dbraw/zinc/83/08/33/537830833.db2.gz POEWWNYXSJOPSR-YFKPBYRVSA-N 0 0 154.173 -0.178 50 0 ABAARN Nc1ncn(C2COC2)n1 685951039 537831579 /nfs/dbraw/zinc/83/15/79/537831579.db2.gz CPDRDFQYODCJOL-UHFFFAOYSA-N 0 0 140.146 -0.568 50 0 ABAARN C[C@@H](C(N)=O)n1cnc(N)c1 685951117 537831677 /nfs/dbraw/zinc/83/16/77/537831677.db2.gz KTWOHFZAKSNQPD-BYPYZUCNSA-N 0 0 154.173 -0.488 50 0 ABAARN C[C@H](O)Cn1cnc(N)c1 685951170 537831736 /nfs/dbraw/zinc/83/17/36/537831736.db2.gz NSVIRIIJMJEJIX-YFKPBYRVSA-N 0 0 141.174 -0.154 50 0 ABAARN Nc1cnn([C@@H]2CCOC2)n1 685951195 537832141 /nfs/dbraw/zinc/83/21/41/537832141.db2.gz POEWWNYXSJOPSR-RXMQYKEDSA-N 0 0 154.173 -0.178 50 0 ABAARN CNC(=O)Cn1cnc(N)c1 685951029 537832194 /nfs/dbraw/zinc/83/21/94/537832194.db2.gz BBQLIDLWOBTBAV-UHFFFAOYSA-N 0 0 154.173 -0.789 50 0 ABAARN C[C@@H](O)Cn1cnc(N)c1 685951167 537833129 /nfs/dbraw/zinc/83/31/29/537833129.db2.gz NSVIRIIJMJEJIX-RXMQYKEDSA-N 0 0 141.174 -0.154 50 0 ABAARN C[C@H](C(N)=O)n1cnc(N)c1 685951118 537833556 /nfs/dbraw/zinc/83/35/56/537833556.db2.gz KTWOHFZAKSNQPD-SCSAIBSYSA-N 0 0 154.173 -0.488 50 0 ABAARN NC(=O)CCn1cnc(N)c1 685951253 537833859 /nfs/dbraw/zinc/83/38/59/537833859.db2.gz RQRSUZBBOYGTBR-UHFFFAOYSA-N 0 0 154.173 -0.659 50 0 ABAARN O=C([O-])C1([NH2+]CCO)CCOCC1 41801980 537840386 /nfs/dbraw/zinc/84/03/86/537840386.db2.gz BKGMMKRIGPFVNV-UHFFFAOYSA-N 0 0 189.211 -0.798 50 0 ABAARN C[C@@]([NH3+])(Cn1cccn1)C(=O)[O-] 45434758 537858771 /nfs/dbraw/zinc/85/87/71/537858771.db2.gz OTTIYQKNLOFVIS-SSDOTTSWSA-N 0 0 169.184 -0.315 50 0 ABAARN CN1CC[NH2+]C[C@@H]1CF 79424894 537876538 /nfs/dbraw/zinc/87/65/38/537876538.db2.gz FNZZDRCKDGOFLN-LURJTMIESA-N 0 0 132.182 -0.141 50 0 ABAARN CC(=O)OC1COC1 82033136 537876674 /nfs/dbraw/zinc/87/66/74/537876674.db2.gz YHJXPVYNNYIEDO-UHFFFAOYSA-N 0 0 116.116 -0.052 50 0 ABAARN CN1CC[NH2+]C[C@H]1CF 79424896 537876800 /nfs/dbraw/zinc/87/68/00/537876800.db2.gz FNZZDRCKDGOFLN-ZCFIWIBFSA-N 0 0 132.182 -0.141 50 0 ABAARN Cc1nn(C)cc1C(=O)CN 82407409 537882657 /nfs/dbraw/zinc/88/26/57/537882657.db2.gz HVZRZBBAHRHXAF-UHFFFAOYSA-N 0 0 153.185 -0.130 50 0 ABAARN [NH3+]CC1(C(=O)[O-])CC(O)C1 84985580 537910440 /nfs/dbraw/zinc/91/04/40/537910440.db2.gz QWKPNNFINSRCJX-UHFFFAOYSA-N 0 0 145.158 -0.829 50 0 ABAARN CCn1nnc2c(N)ncnc21 84325997 537910930 /nfs/dbraw/zinc/91/09/30/537910930.db2.gz HQRJIVPVJCMYNL-UHFFFAOYSA-N 0 0 164.172 -0.177 50 0 ABAARN C[C@H]1CS(=O)(=O)CCCN1 85315616 537913219 /nfs/dbraw/zinc/91/32/19/537913219.db2.gz DLJWOBAPRXXBBN-LURJTMIESA-N 0 0 163.242 -0.217 50 0 ABAARN C[C@@H]1CS(=O)(=O)CCCN1 85315615 537913798 /nfs/dbraw/zinc/91/37/98/537913798.db2.gz DLJWOBAPRXXBBN-ZCFIWIBFSA-N 0 0 163.242 -0.217 50 0 ABAARN Cn1nccc1-c1nn[nH]c1C[NH3+] 725257188 537921516 /nfs/dbraw/zinc/92/15/16/537921516.db2.gz IMRMLUVCWSMOIZ-UHFFFAOYSA-N 0 0 178.199 -0.336 50 0 ABAARN COCCO[C@@H]1COC[C@H]1O 725255445 537922277 /nfs/dbraw/zinc/92/22/77/537922277.db2.gz SGFCPMJZVXXUAJ-RNFRBKRXSA-N 0 0 162.185 -0.591 50 0 ABAARN COCCO[C@H]1COC[C@@H]1O 725255438 537923058 /nfs/dbraw/zinc/92/30/58/537923058.db2.gz SGFCPMJZVXXUAJ-BQBZGAKWSA-N 0 0 162.185 -0.591 50 0 ABAARN COCCO[C@H]1COC[C@H]1O 725255446 537923399 /nfs/dbraw/zinc/92/33/99/537923399.db2.gz SGFCPMJZVXXUAJ-RQJHMYQMSA-N 0 0 162.185 -0.591 50 0 ABAARN COCCO[C@@H]1COC[C@@H]1O 725255443 537923591 /nfs/dbraw/zinc/92/35/91/537923591.db2.gz SGFCPMJZVXXUAJ-NKWVEPMBSA-N 0 0 162.185 -0.591 50 0 ABAARN O=S1(=O)CCC(OCCO)CC1 725268742 537928278 /nfs/dbraw/zinc/92/82/78/537928278.db2.gz MZQUSTJXYYBJOE-UHFFFAOYSA-N 0 0 194.252 -0.428 50 0 ABAARN COC(=O)[C@@]12CO[C@@H](CN1)C2 725262666 537930159 /nfs/dbraw/zinc/93/01/59/537930159.db2.gz RTMKITWWTCEMNZ-IYSWYEEDSA-N 0 0 157.169 -0.710 50 0 ABAARN Nc1cn([C@@H]2CCOC2)nn1 86491338 537930485 /nfs/dbraw/zinc/93/04/85/537930485.db2.gz VKJOTNCQJARXJU-RXMQYKEDSA-N 0 0 154.173 -0.178 50 0 ABAARN Nc1cn([C@H]2CCOC2)nn1 86491339 537931707 /nfs/dbraw/zinc/93/17/07/537931707.db2.gz VKJOTNCQJARXJU-YFKPBYRVSA-N 0 0 154.173 -0.178 50 0 ABAARN CCOC(=O)C(O)=CC(=O)OC 86657934 537934569 /nfs/dbraw/zinc/93/45/69/537934569.db2.gz LNXWFFFSXOEROP-UHFFFAOYSA-N 0 0 174.152 -0.318 50 0 ABAARN [NH3+]C[C@@H]1CC[C@H](C(=O)[O-])O1 87043677 537937834 /nfs/dbraw/zinc/93/78/34/537937834.db2.gz RZMLFDPCVRKIQV-CRCLSJGQSA-N 0 0 145.158 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/nfs/dbraw/zinc/99/32/12/573993212.db2.gz DRUJDWCAULLRMA-RXMQYKEDSA-N 0 0 199.210 -0.937 50 0 ABAARN CN(C)C(=O)N[C@H]1CCC(=O)NC1=O 82255584 573993955 /nfs/dbraw/zinc/99/39/55/573993955.db2.gz DRUJDWCAULLRMA-YFKPBYRVSA-N 0 0 199.210 -0.937 50 0 ABAARN NNCCF 87774531 574029215 /nfs/dbraw/zinc/02/92/15/574029215.db2.gz AZCCTQYOEYFRAK-UHFFFAOYSA-N 0 0 78.090 -0.581 50 0 ABAARN C[C@@H](C[NH3+])c1nnn[n-]1 54158007 1423245148 /nfs/dbraw/zinc/24/51/48/1423245148.db2.gz BNHJTBXWWVPJLU-VKHMYHEASA-N 0 0 127.151 -0.738 50 0 in-vitro ABAARN CC[C@H]([NH3+])c1nnn[n-]1 25722221 1423320427 /nfs/dbraw/zinc/32/04/27/1423320427.db2.gz DOFDXNNXHHZWCT-VKHMYHEASA-N 0 0 127.151 -0.391 50 0 in-vitro ABAARN C1C[C@@H]2CO[C@H](c3nnn[n-]3)C[N@@H+]2C1 85791626 1423389552 /nfs/dbraw/zinc/38/95/52/1423389552.db2.gz ATAHUCUHYZEIGC-RQJHMYQMSA-N 0 0 195.226 -0.265 50 0 ABAARN [NH3+][C@H](c1nnn[n-]1)C1CC1 41047745 1423392673 /nfs/dbraw/zinc/39/26/73/1423392673.db2.gz HOMUDZHZFXJWRW-BYPYZUCNSA-N 0 0 139.162 -0.391 50 0 in-vitro ABAARN CSCC[C@H]([NH3+])c1nnn[n-]1 40397374 1423427304 /nfs/dbraw/zinc/42/73/04/1423427304.db2.gz FNGAGYWYOUHIGG-BYPYZUCNSA-N 0 0 173.245 -0.047 50 0 in-vitro ABAARN CC(C)N1CCO[C@@H](c2nn[n-]n2)C1 86654847 1423486780 /nfs/dbraw/zinc/48/67/80/1423486780.db2.gz WNWZJIIRNFKSOF-SSDOTTSWSA-N 0 0 197.242 -0.019 50 0 ABAARN C[C@H](NC(=O)C(C)(C)[NH3+])c1nn[n-]n1 44932222 1423530188 /nfs/dbraw/zinc/53/01/88/1423530188.db2.gz SNLOINSOSXQEKV-BYPYZUCNSA-N 0 0 198.230 -0.886 50 0 ABAARN C1C[C@H]2CO[C@H](c3nnn[n-]3)C[N@@H+]2C1 85791629 1423532445 /nfs/dbraw/zinc/53/24/45/1423532445.db2.gz ATAHUCUHYZEIGC-BQBZGAKWSA-N 0 0 195.226 -0.265 50 0 ABAARN C[NH2+]C[C@@H](C)c1nnn[n-]1 42461361 1423538906 /nfs/dbraw/zinc/53/89/06/1423538906.db2.gz XMTJFRYXPUJCAV-SCSAIBSYSA-N 0 0 141.178 -0.477 50 0 in-vitro ABAARN CC(C)([NH3+])c1nnn[n-]1 40397103 1423560960 /nfs/dbraw/zinc/56/09/60/1423560960.db2.gz LGOYTARNYBSMGN-UHFFFAOYSA-N 0 0 127.151 -0.607 50 0 in-vitro ABAARN [NH3+]C1(c2nnn[n-]2)CCCC1 40397188 1423632726 /nfs/dbraw/zinc/63/27/26/1423632726.db2.gz LWOFCRBEHCEGAS-UHFFFAOYSA-N 0 0 153.189 -0.072 50 0 ABAARN C1CSC[C@@H](c2nnn[n-]2)[NH2+]1 95883625 1423709429 /nfs/dbraw/zinc/70/94/29/1423709429.db2.gz BYYHWVZTWMPIQC-BYPYZUCNSA-N 0 0 171.229 -0.423 50 0 in-vitro ABAARN [NH3+]CCCc1nn[n-]n1 5411151 1423713980 /nfs/dbraw/zinc/71/39/80/1423713980.db2.gz GKWCKCHEKRDLOB-UHFFFAOYSA-N 0 0 127.151 -0.909 50 0 in-vitro ABAARN [NH3+][C@@H](c1nnn[n-]1)C1CC1 41047746 1423787226 /nfs/dbraw/zinc/78/72/26/1423787226.db2.gz HOMUDZHZFXJWRW-SCSAIBSYSA-N 0 0 139.162 -0.391 50 0 in-vitro ABAARN C1C[NH2+]C[C@@H](Cc2nnn[n-]2)C1 95124165 1423839246 /nfs/dbraw/zinc/83/92/46/1423839246.db2.gz BJOUNWYDHGLDSL-ZCFIWIBFSA-N 0 0 167.216 -0.258 50 0 ABAARN C1CC(Cc2nn[n-]n2)CC[NH2+]1 84249704 1423860108 /nfs/dbraw/zinc/86/01/08/1423860108.db2.gz JBTYRLGOSVXXRJ-UHFFFAOYSA-N 0 0 167.216 -0.258 50 0 ABAARN CC[NH2+]Cc1nnn[n-]1 42191850 1423895032 /nfs/dbraw/zinc/89/50/32/1423895032.db2.gz JMLYNIHKSHWTTD-UHFFFAOYSA-N 0 0 127.151 -0.691 50 0 in-vitro ABAARN [NH3+]C1(c2nnn[n-]2)CC1 68593678 1423903575 /nfs/dbraw/zinc/90/35/75/1423903575.db2.gz SVOLEXMNCRMWRG-UHFFFAOYSA-N 0 0 125.135 -0.853 50 0 in-vitro ABAARN [NH3+]C1(c2nnn[n-]2)CCOCC1 40397350 1424007313 /nfs/dbraw/zinc/00/73/13/1424007313.db2.gz HFAKKFLWRJLLCP-UHFFFAOYSA-N 0 0 169.188 -0.836 50 0 ABAARN C[C@H]([NH3+])c1nnn[n-]1 19090386 1424062316 /nfs/dbraw/zinc/06/23/16/1424062316.db2.gz NDMDHZMRQFSFOZ-REOHCLBHSA-N 0 0 113.124 -0.781 50 0 in-vitro ABAARN C1C[C@H]2CO[C@@H](c3nnn[n-]3)C[N@@H+]2C1 85791633 1424098823 /nfs/dbraw/zinc/09/88/23/1424098823.db2.gz ATAHUCUHYZEIGC-NKWVEPMBSA-N 0 0 195.226 -0.265 50 0 ABAARN C1C[NH2+]C[C@H](Cc2nnn[n-]2)C1 95124169 1424211231 /nfs/dbraw/zinc/21/12/31/1424211231.db2.gz BJOUNWYDHGLDSL-LURJTMIESA-N 0 0 167.216 -0.258 50 0 ABAARN C[C@@H](NC(=O)C(C)(C)[NH3+])c1nn[n-]n1 44932224 1424319768 /nfs/dbraw/zinc/31/97/68/1424319768.db2.gz SNLOINSOSXQEKV-SCSAIBSYSA-N 0 0 198.230 -0.886 50 0 ABAARN C1CC[C@H](Cc2nnn[n-]2)[NH2+]C1 95127864 1424356243 /nfs/dbraw/zinc/35/62/43/1424356243.db2.gz LIXSHBBYACXDHF-ZCFIWIBFSA-N 0 0 167.216 -0.116 50 0 ABAARN C[C@H](C[NH3+])c1nnn[n-]1 54158008 1424406391 /nfs/dbraw/zinc/40/63/91/1424406391.db2.gz BNHJTBXWWVPJLU-GSVOUGTGSA-N 0 0 127.151 -0.738 50 0 in-vitro ABAARN CC[C@@H]([NH3+])c1nnn[n-]1 2518790 1424514380 /nfs/dbraw/zinc/51/43/80/1424514380.db2.gz DOFDXNNXHHZWCT-GSVOUGTGSA-N 0 0 127.151 -0.391 50 0 in-vitro ABAARN CSCC[C@@H]([NH3+])c1nnn[n-]1 40397376 1424525966 /nfs/dbraw/zinc/52/59/66/1424525966.db2.gz FNGAGYWYOUHIGG-SCSAIBSYSA-N 0 0 173.245 -0.047 50 0 in-vitro ABAARN C1CSC[C@H](c2nnn[n-]2)[NH2+]1 95883624 1424535477 /nfs/dbraw/zinc/53/54/77/1424535477.db2.gz BYYHWVZTWMPIQC-SCSAIBSYSA-N 0 0 171.229 -0.423 50 0 in-vitro ABAARN C1CC(c2nnn[n-]2)CC[NH2+]1 40457319 1424652242 /nfs/dbraw/zinc/65/22/42/1424652242.db2.gz FNVMYJMQMQSCHW-UHFFFAOYSA-N 0 0 153.189 -0.333 50 0 in-vitro ABAARN C[C@@H]([NH3+])c1nnn[n-]1 19090383 1424662005 /nfs/dbraw/zinc/66/20/05/1424662005.db2.gz NDMDHZMRQFSFOZ-UWTATZPHSA-N 0 0 113.124 -0.781 50 0 in-vitro ABAARN CC(C)[C@H]([NH3+])c1nnn[n-]1 6762846 1424665217 /nfs/dbraw/zinc/66/52/17/1424665217.db2.gz GSAPQYNJBHTIOJ-BYPYZUCNSA-N 0 0 141.178 -0.145 50 0 in-vitro ABAARN C1CC[C@@H](Cc2nnn[n-]2)[NH2+]C1 95127860 1424810868 /nfs/dbraw/zinc/81/08/68/1424810868.db2.gz LIXSHBBYACXDHF-LURJTMIESA-N 0 0 167.216 -0.116 50 0 ABAARN C[NH2+]C[C@H](C)c1nnn[n-]1 42461359 1424846253 /nfs/dbraw/zinc/84/62/53/1424846253.db2.gz XMTJFRYXPUJCAV-BYPYZUCNSA-N 0 0 141.178 -0.477 50 0 in-vitro ABAARN C1C[C@@H]2CO[C@@H](c3nnn[n-]3)C[N@@H+]2C1 85791631 1424847313 /nfs/dbraw/zinc/84/73/13/1424847313.db2.gz ATAHUCUHYZEIGC-RNFRBKRXSA-N 0 0 195.226 -0.265 50 0 ABAARN C[NH+](C)CCc1nnn[n-]1 205484 1424863668 /nfs/dbraw/zinc/86/36/68/1424863668.db2.gz YNEMZPANWCXQLJ-UHFFFAOYSA-N 0 0 141.178 -0.696 50 0 ABAARN C1C[NH2+][C@H](c2nnn[n-]2)C1 32625204 1426022031 /nfs/dbraw/zinc/02/20/31/1426022031.db2.gz XUHYQIQIENDJER-BYPYZUCNSA-N 0 0 139.162 -0.376 50 0 in-vitro ABAARN C1C[C@H](Cc2nnn[n-]2)C[NH2+]1 211900768 1429609058 /nfs/dbraw/zinc/60/90/58/1429609058.db2.gz WWARKOXYFCMWRR-RXMQYKEDSA-N 0 0 153.189 -0.648 50 0 ABAARN C=C1NC(=O)[C@H](C(C)C)NC1=O 4102235 560196680 /nfs/dbraw/zinc/19/66/80/560196680.db2.gz NFYRGJUKSGFWQF-LURJTMIESA-N 0 0 168.196 -0.229 50 0 in-vitro ABAARN COC(=O)[C@@H](N)C[C@@H]1CCNC1=O 36472197 1169076335 /nfs/dbraw/zinc/07/63/35/1169076335.db2.gz ZRXQTUVXCKSWQD-WDSKDSINSA-N 0 0 186.211 -0.987 50 0 ABAARN NC1=NCC(=O)S1 39134623 1169082602 /nfs/dbraw/zinc/08/26/02/1169082602.db2.gz PJAWYVYKAFROJG-UHFFFAOYSA-N 0 0 116.145 -0.426 50 0 ABAARN C[C@H]1CNC(=O)[C@H](C)N1 39095698 1169083898 /nfs/dbraw/zinc/08/38/98/1169083898.db2.gz URZBIOXYNMRLJS-WHFBIAKZSA-N 0 0 128.175 -0.517 50 0 ABAARN NC(=O)CCNCc1ncccn1 54459224 1169094939 /nfs/dbraw/zinc/09/49/39/1169094939.db2.gz JGMUKMLNDFCBNA-UHFFFAOYSA-N 0 0 180.211 -0.558 50 0 ABAARN NCc1ncc(C(N)=O)s1 59872221 1169100638 /nfs/dbraw/zinc/10/06/38/1169100638.db2.gz TZELSYSVAWFEFA-UHFFFAOYSA-N 0 0 157.198 -0.299 50 0 ABAARN O=C([O-])CO[C@H]1CC[NH2+]C1 84250508 1169117349 /nfs/dbraw/zinc/11/73/49/1169117349.db2.gz CWRHEIYKDBZYOP-YFKPBYRVSA-N 0 0 145.158 -0.551 50 0 ABAARN CN(C)S(=O)(=O)CC1(O)CCC1 757122302 673914857 /nfs/dbraw/zinc/91/48/57/673914857.db2.gz GIEWMOCVOCOIGA-UHFFFAOYSA-N 0 0 193.268 -0.207 50 0 ABAARN Cn1ccc(O)c(C#N)c1=O 104127080 1169138438 /nfs/dbraw/zinc/13/84/38/1169138438.db2.gz MMFNUDKGSPWVLG-UHFFFAOYSA-N 0 0 150.137 -0.037 50 0 ABAARN Nc1cncnc1C=O 116890162 1169158364 /nfs/dbraw/zinc/15/83/64/1169158364.db2.gz GOGDNARFCDCXQY-UHFFFAOYSA-N 0 0 123.115 -0.129 50 0 ABAARN COc1cn(O)c(CO)cc1=O 725349434 673941152 /nfs/dbraw/zinc/94/11/52/673941152.db2.gz LOLZKGMCGPGPIN-UHFFFAOYSA-N 0 0 171.152 -0.414 50 0 ABAARN O=N[N+](=O)[O-] 256080754 673943089 /nfs/dbraw/zinc/94/30/89/673943089.db2.gz LZDSILRDTDCIQT-UHFFFAOYSA-N 0 0 76.011 -0.056 50 0 in-vitro ABAARN OC[C@H]1NCc2n[nH]cc21 24382192 673952432 /nfs/dbraw/zinc/95/24/32/673952432.db2.gz GZUAHCNBRUFOGQ-ZCFIWIBFSA-N 0 0 139.158 -0.454 50 0 ABAARN N#CN1CCC[C@H](O)C1 168175610 673969425 /nfs/dbraw/zinc/96/94/25/673969425.db2.gz ZNXAUHIENHJION-LURJTMIESA-N 0 0 126.159 -0.076 50 0 ABAARN N#CN1CCC[C@@H](O)C1 168175706 673969542 /nfs/dbraw/zinc/96/95/42/673969542.db2.gz ZNXAUHIENHJION-ZCFIWIBFSA-N 0 0 126.159 -0.076 50 0 ABAARN CN(c1ncccn1)[C@@H]1COC[C@H]1O 709384871 673994077 /nfs/dbraw/zinc/99/40/77/673994077.db2.gz LZFSYUNUQLPPOP-HTQZYQBOSA-N 0 0 195.222 -0.328 50 0 ABAARN N=S1(=O)CCN(N)CC1 757079753 674027406 /nfs/dbraw/zinc/02/74/06/674027406.db2.gz YXBDVBCFPXRDFK-UHFFFAOYSA-N 0 0 149.219 -0.778 50 0 ABAARN COC(=O)[C@@H]1NCc2n[nH]cc21 757079752 674027449 /nfs/dbraw/zinc/02/74/49/674027449.db2.gz MJPSPFBTSIROGG-ZCFIWIBFSA-N 0 0 167.168 -0.273 50 0 ABAARN COC(=O)[C@H]1NCc2n[nH]cc21 757079745 674027469 /nfs/dbraw/zinc/02/74/69/674027469.db2.gz MJPSPFBTSIROGG-LURJTMIESA-N 0 0 167.168 -0.273 50 0 ABAARN CC(=O)N1CC(C#N)C1 149071708 1169249259 /nfs/dbraw/zinc/24/92/59/1169249259.db2.gz AAQZFAVTUWYUOA-UHFFFAOYSA-N 0 0 124.143 -0.012 50 0 ABAARN C#CC[C@@H]1OC(=O)[C@H](C)OC1=O 167308925 1169281865 /nfs/dbraw/zinc/28/18/65/1169281865.db2.gz RUCSPYCHQRRDIK-WDSKDSINSA-N 0 0 168.148 -0.133 50 0 ABAARN C#CC[C@H]1OC(=O)[C@H](C)OC1=O 167308731 1169281874 /nfs/dbraw/zinc/28/18/74/1169281874.db2.gz RUCSPYCHQRRDIK-NTSWFWBYSA-N 0 0 168.148 -0.133 50 0 ABAARN COC(=O)[C@@H]1NCc2ncncc21 718986242 674063557 /nfs/dbraw/zinc/06/35/57/674063557.db2.gz ZUSCOTLANNLYPY-SSDOTTSWSA-N 0 0 179.179 -0.206 50 0 ABAARN COC(=O)[C@H]1NCc2ncncc21 718986244 674063562 /nfs/dbraw/zinc/06/35/62/674063562.db2.gz ZUSCOTLANNLYPY-ZETCQYMHSA-N 0 0 179.179 -0.206 50 0 ABAARN C#CC[C@@H]1OC(=O)[C@@H](C)OC1=O 167309032 1169283214 /nfs/dbraw/zinc/28/32/14/1169283214.db2.gz RUCSPYCHQRRDIK-RITPCOANSA-N 0 0 168.148 -0.133 50 0 ABAARN COC(=O)[C@@H]1COC[C@H](O)C1 167047916 1169283673 /nfs/dbraw/zinc/28/36/73/1169283673.db2.gz TVDGYINOOUKBLT-NTSWFWBYSA-N 0 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C=CC(=O)N1CN(C)C(=O)[C@@H]1C 1346090474 1170477845 /nfs/dbraw/zinc/47/78/45/1170477845.db2.gz JFFWDNMLLGHDGQ-LURJTMIESA-N 0 0 168.196 -0.181 50 0 ABAARN C=CC(=O)N[C@@H](C)c1nnnn1C 1356519307 1170557746 /nfs/dbraw/zinc/55/77/46/1170557746.db2.gz BBBJQMLGLWRLCR-YFKPBYRVSA-N 0 0 181.199 -0.427 50 0 ABAARN C=CC(=O)N[C@H](C)c1nnnn1C 1356519306 1170558851 /nfs/dbraw/zinc/55/88/51/1170558851.db2.gz BBBJQMLGLWRLCR-RXMQYKEDSA-N 0 0 181.199 -0.427 50 0 ABAARN Cc1cn2nc(C(N)=O)cc2c(=O)[nH]1 1624034103 1170832012 /nfs/dbraw/zinc/83/20/12/1170832012.db2.gz HKPCTSAXUJVLAJ-UHFFFAOYSA-N 0 0 192.178 -0.570 50 0 ABAARN Nn1c(=O)oc2ccccc2c1=O 9691649 571682550 /nfs/dbraw/zinc/68/25/50/571682550.db2.gz DXQRCYLIXLESBJ-UHFFFAOYSA-N 0 0 178.147 -0.332 50 0 ABAARN Cc1nc(N)nc2nc[nH]c(=O)c12 22017238 571686249 /nfs/dbraw/zinc/68/62/49/571686249.db2.gz IHBRZPGDVLXXOG-UHFFFAOYSA-N 0 0 177.167 -0.396 50 0 ABAARN CC1(C)C(=O)NC(=S)NC1=O 22205363 571691423 /nfs/dbraw/zinc/69/14/23/571691423.db2.gz 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571857735 /nfs/dbraw/zinc/85/77/35/571857735.db2.gz LJMLJHMBQGSIQP-GSVOUGTGSA-N 0 0 160.198 -0.443 50 0 ABAARN C[C@H](O)C(O)[C@H](C)O 6020288 571858149 /nfs/dbraw/zinc/85/81/49/571858149.db2.gz JJAIIULJXXEFLV-IMJSIDKUSA-N 0 0 120.148 -0.891 50 0 ABAARN Cc1cc(=O)[nH]c(NC(N)=S)n1 196128408 571872166 /nfs/dbraw/zinc/87/21/66/571872166.db2.gz ZZCAKQDBKKNOIN-UHFFFAOYSA-N 0 0 184.224 -0.266 50 0 ABAARN O=C1Cc2cnccc2C(=O)N1 39191191 571907546 /nfs/dbraw/zinc/90/75/46/571907546.db2.gz FZEIFGXIEWUEHU-UHFFFAOYSA-N 0 0 162.148 -0.106 50 0 ABAARN CONC(=O)OC 39260992 571916108 /nfs/dbraw/zinc/91/61/08/571916108.db2.gz YNSJOPSUEZGJNN-UHFFFAOYSA-N 0 0 105.093 -0.096 50 0 ABAARN C[C@]1(Cl)C(=O)O[C@@H](CO)[C@H]1O 219272393 571966807 /nfs/dbraw/zinc/96/68/07/571966807.db2.gz MCSUYNRCKYZYJI-MRKVFDINSA-N 0 0 180.587 -0.738 50 0 ABAARN COC(=O)[C@@H]1CCNO1 32219116 571971664 /nfs/dbraw/zinc/97/16/64/571971664.db2.gz JMPINCVRAYMNFG-BYPYZUCNSA-N 0 0 131.131 -0.547 50 0 ABAARN C[C@@]1(O)CNOC1 139811182 571973776 /nfs/dbraw/zinc/97/37/76/571973776.db2.gz TWPGPTBIVFHGOA-SCSAIBSYSA-N 0 0 103.121 -0.728 50 0 ABAARN COc1cc(OC)nc(NC(N)=O)n1 33978904 572048369 /nfs/dbraw/zinc/04/83/69/572048369.db2.gz BNOVYBVKWYHEMQ-UHFFFAOYSA-N 0 0 198.182 -0.016 50 0 ABAARN OCCC(F)(F)CO 34192765 572062290 /nfs/dbraw/zinc/06/22/90/572062290.db2.gz LUHHBDLSEBKKQX-UHFFFAOYSA-N 0 0 126.102 -0.004 50 0 ABAARN COC(=O)[C@@H]1C[NH2+]CC[C@@H]1C(=O)[O-] 34386642 572076183 /nfs/dbraw/zinc/07/61/83/572076183.db2.gz VBBQMTKLMXRGSI-NTSWFWBYSA-N 0 0 187.195 -0.530 50 0 ABAARN CCOC(=O)[C@@](C)(O)CO 34514472 572087908 /nfs/dbraw/zinc/08/79/08/572087908.db2.gz CSAJBPPQDTYLCZ-LURJTMIESA-N 0 0 148.158 -0.707 50 0 ABAARN CCOC(=O)[C@](C)(O)CO 34514471 572088816 /nfs/dbraw/zinc/08/88/16/572088816.db2.gz CSAJBPPQDTYLCZ-ZCFIWIBFSA-N 0 0 148.158 -0.707 50 0 ABAARN COc1nc(C)nc(NC(N)=O)n1 34515534 572089026 /nfs/dbraw/zinc/08/90/26/572089026.db2.gz NEVDMPLXCGERDI-UHFFFAOYSA-N 0 0 183.171 -0.321 50 0 ABAARN Nc1nc(C[C@H]([NH3+])C(=O)[O-])cs1 34618651 572103096 /nfs/dbraw/zinc/10/30/96/572103096.db2.gz DWADWSBCFOZNJF-BYPYZUCNSA-N 0 0 187.224 -0.320 50 0 ABAARN Nc1nc(C[C@@H]([NH3+])C(=O)[O-])cs1 34618653 572103222 /nfs/dbraw/zinc/10/32/22/572103222.db2.gz DWADWSBCFOZNJF-SCSAIBSYSA-N 0 0 187.224 -0.320 50 0 ABAARN [NH3+]CCCCC(=O)NCC(=O)[O-] 69733595 572139172 /nfs/dbraw/zinc/13/91/72/572139172.db2.gz MGIBZLQLEIMPGZ-UHFFFAOYSA-N 0 0 174.200 -0.684 50 0 ABAARN C[C@@H]([NH3+])CCC(=O)NCCC(=O)[O-] 69839660 572148679 /nfs/dbraw/zinc/14/86/79/572148679.db2.gz WZEXNCILOPPBKC-ZCFIWIBFSA-N 0 0 188.227 -0.295 50 0 ABAARN C[C@@H]([NH3+])CCC(=O)NCC(=O)[O-] 69839654 572150050 /nfs/dbraw/zinc/15/00/50/572150050.db2.gz FBJMUTAJQZLJQN-RXMQYKEDSA-N 0 0 174.200 -0.685 50 0 ABAARN C[C@H]([NH3+])CCC(=O)NCC(=O)[O-] 69839653 572150186 /nfs/dbraw/zinc/15/01/86/572150186.db2.gz FBJMUTAJQZLJQN-YFKPBYRVSA-N 0 0 174.200 -0.685 50 0 ABAARN C[C@H]([NH3+])CCC(=O)NCCC(=O)[O-] 69839659 572150300 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572546558 /nfs/dbraw/zinc/54/65/58/572546558.db2.gz XEIDMSIFHROXNH-ZETCQYMHSA-N 0 0 169.184 -0.268 50 0 ABAARN OCc1cn([C@@H]2CCOC2)nn1 69624781 572549462 /nfs/dbraw/zinc/54/94/62/572549462.db2.gz XEIDMSIFHROXNH-SSDOTTSWSA-N 0 0 169.184 -0.268 50 0 ABAARN COC(=O)[C@@H](N)C[C@H]1CCNC1=O 114877603 572589154 /nfs/dbraw/zinc/58/91/54/572589154.db2.gz ZRXQTUVXCKSWQD-RITPCOANSA-N 0 0 186.211 -0.987 50 0 ABAARN NC(=O)C[NH+]1CCC(CO)CC1 47958835 572629278 /nfs/dbraw/zinc/62/92/78/572629278.db2.gz ZSPXZLOKGOECMP-UHFFFAOYSA-N 0 0 172.228 -0.824 50 0 ABAARN CONCCCO 70267504 572673083 /nfs/dbraw/zinc/67/30/83/572673083.db2.gz SXYZSSUXYCADHQ-UHFFFAOYSA-N 0 0 105.137 -0.480 50 0 ABAARN Cc1nn(C)nc1C=O 38803720 572745697 /nfs/dbraw/zinc/74/56/97/572745697.db2.gz RYMVKLLGSFOLIN-UHFFFAOYSA-N 0 0 125.131 -0.064 50 0 ABAARN OC[C@@H](O)C(F)F 141628920 572785791 /nfs/dbraw/zinc/78/57/91/572785791.db2.gz JPAVBODQAQRIMW-UWTATZPHSA-N 0 0 112.075 -0.395 50 0 ABAARN OCCn1ccnc1CO 51003801 572945490 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[NH3+][C@H](Cc1ccc[nH]c1=O)C(=O)[O-] 104578418 573032629 /nfs/dbraw/zinc/03/26/29/573032629.db2.gz JSMFCONPURWVAV-ZCFIWIBFSA-N 0 0 182.179 -0.258 50 0 ABAARN [NH3+][C@@H](Cc1ccc[nH]c1=O)C(=O)[O-] 104578416 573033090 /nfs/dbraw/zinc/03/30/90/573033090.db2.gz JSMFCONPURWVAV-LURJTMIESA-N 0 0 182.179 -0.258 50 0 ABAARN O=C([O-])C(F)(F)[C@]1(O)CC[NH2+]C1 257930779 573033238 /nfs/dbraw/zinc/03/32/38/573033238.db2.gz SVZDDBSVYYYHRH-YFKPBYRVSA-N 0 0 181.138 -0.569 50 0 ABAARN CCOC(=O)[C@@]1(N)CCOC1 82427138 573036741 /nfs/dbraw/zinc/03/67/41/573036741.db2.gz AZSGXPNBTJZERX-SSDOTTSWSA-N 0 0 159.185 -0.333 50 0 ABAARN CCOC(=O)[C@]1(N)CCOC1 82427136 573038324 /nfs/dbraw/zinc/03/83/24/573038324.db2.gz AZSGXPNBTJZERX-ZETCQYMHSA-N 0 0 159.185 -0.333 50 0 ABAARN O=C([O-])C1([NH2+]CCO)CCC1 88049609 573054302 /nfs/dbraw/zinc/05/43/02/573054302.db2.gz XRGWTBALWVIAFE-UHFFFAOYSA-N 0 0 159.185 -0.424 50 0 ABAARN [NH3+][C@@H]1C[C@H](C(=O)[O-])C[C@H]1O 104598307 573056222 /nfs/dbraw/zinc/05/62/22/573056222.db2.gz BJOBDIOFXSLEHP-VPENINKCSA-N 0 0 145.158 -0.831 50 0 ABAARN C=CC(=O)N[C@@H]1CCC(=O)NC1 82515252 573078087 /nfs/dbraw/zinc/07/80/87/573078087.db2.gz FCCWLVBJDWUFTE-ZCFIWIBFSA-N 0 0 168.196 -0.433 50 0 ABAARN C[C@@H](O)[C@](C)(O)CO 114428459 573079869 /nfs/dbraw/zinc/07/98/69/573079869.db2.gz JUKWFOVSARANHP-RFZPGFLSSA-N 0 0 120.148 -0.890 50 0 ABAARN C=CC(=O)N[C@H]1CCC(=O)NC1 82515253 573080299 /nfs/dbraw/zinc/08/02/99/573080299.db2.gz FCCWLVBJDWUFTE-LURJTMIESA-N 0 0 168.196 -0.433 50 0 ABAARN NS(=O)(=O)c1cnn(CCF)c1 88156312 573091553 /nfs/dbraw/zinc/09/15/53/573091553.db2.gz KTYIERKOOCLKSH-UHFFFAOYSA-N 0 0 193.203 -0.500 50 0 ABAARN C[C@H](NC(N)=O)[C@@H](C)O 104633999 573097915 /nfs/dbraw/zinc/09/79/15/573097915.db2.gz CDSHGYYXTBWGNU-IUYQGCFVSA-N 0 0 132.163 -0.576 50 0 ABAARN C[C@@H](O)[C@@H](C)NC(N)=O 104634004 573098534 /nfs/dbraw/zinc/09/85/34/573098534.db2.gz CDSHGYYXTBWGNU-QWWZWVQMSA-N 0 0 132.163 -0.576 50 0 ABAARN C[C@H](O)[C@H](C)NC(N)=O 104634007 573099693 /nfs/dbraw/zinc/09/96/93/573099693.db2.gz CDSHGYYXTBWGNU-IMJSIDKUSA-N 0 0 132.163 -0.576 50 0 ABAARN C[C@H](O)[C@@H](C)NC(N)=O 104634012 573101464 /nfs/dbraw/zinc/10/14/64/573101464.db2.gz CDSHGYYXTBWGNU-DMTCNVIQSA-N 0 0 132.163 -0.576 50 0 ABAARN O=C(NCCO)N1CCCC1 88255685 573108465 /nfs/dbraw/zinc/10/84/65/573108465.db2.gz AXWWBZDXDIIEGA-UHFFFAOYSA-N 0 0 158.201 -0.216 50 0 ABAARN Cn1ccnc(-n2cccn2)c1=O 82615557 573125381 /nfs/dbraw/zinc/12/53/81/573125381.db2.gz MPAKLZUNZKPAPB-UHFFFAOYSA-N 0 0 176.179 -0.034 50 0 ABAARN Cn1ccnc(-n2cncn2)c1=O 82615677 573124651 /nfs/dbraw/zinc/12/46/51/573124651.db2.gz BWZBBEALJYIPHS-UHFFFAOYSA-N 0 0 177.167 -0.639 50 0 ABAARN CN(C(N)=O)C(N)=O 104654624 573126002 /nfs/dbraw/zinc/12/60/02/573126002.db2.gz BTUIPMFAUUCTCW-UHFFFAOYSA-N 0 0 117.108 -0.924 50 0 ABAARN NC(=O)C1COC1 114800335 573126004 /nfs/dbraw/zinc/12/60/04/573126004.db2.gz NJYYWQHQUOODDL-UHFFFAOYSA-N 0 0 101.105 -0.882 50 0 ABAARN CS(C)(=O)=NC(N)=O 104659151 573140265 /nfs/dbraw/zinc/14/02/65/573140265.db2.gz RKHYGLCRVCMTPG-UHFFFAOYSA-N 0 0 136.176 -0.207 50 0 ABAARN Nc1ccnc(C[C@H]([NH3+])C(=O)[O-])c1 104663273 573142548 /nfs/dbraw/zinc/14/25/48/573142548.db2.gz OEMKPBDAUUIRBT-ZETCQYMHSA-N 0 0 181.195 -0.382 50 0 ABAARN Nc1ccnc(C[C@@H]([NH3+])C(=O)[O-])c1 104663276 573143259 /nfs/dbraw/zinc/14/32/59/573143259.db2.gz OEMKPBDAUUIRBT-SSDOTTSWSA-N 0 0 181.195 -0.382 50 0 ABAARN COC[C@H](C(=O)[O-])[NH+](C)C 82707840 573168042 /nfs/dbraw/zinc/16/80/42/573168042.db2.gz NLPSBXAUFDUXAQ-RXMQYKEDSA-N 0 0 147.174 -0.352 50 0 ABAARN CCOC(=O)C(CO)CO 82200704 573171252 /nfs/dbraw/zinc/17/12/52/573171252.db2.gz UZRACXKIJYYHCD-UHFFFAOYSA-N 0 0 148.158 -0.850 50 0 ABAARN COC[C@](C)([NH3+])CC(=O)[O-] 82762629 573176286 /nfs/dbraw/zinc/17/62/86/573176286.db2.gz HKWDLUODIJRKHL-ZCFIWIBFSA-N 0 0 147.174 -0.175 50 0 ABAARN COC[C@@](C)([NH3+])CC(=O)[O-] 82762630 573178741 /nfs/dbraw/zinc/17/87/41/573178741.db2.gz HKWDLUODIJRKHL-LURJTMIESA-N 0 0 147.174 -0.175 50 0 ABAARN C[C@@H](CO)n1ccnn1 142121246 573191566 /nfs/dbraw/zinc/19/15/66/573191566.db2.gz FKXBZURRKSMLQC-YFKPBYRVSA-N 0 0 127.147 -0.169 50 0 ABAARN Cc1nn(C)cc1[C@@H]([NH3+])C(=O)[O-] 82854231 573234772 /nfs/dbraw/zinc/23/47/72/573234772.db2.gz WGVWMBBIUOHDLB-ZCFIWIBFSA-N 0 0 169.184 -0.187 50 0 ABAARN Cc1nn(C)cc1[C@H]([NH3+])C(=O)[O-] 82854230 573234810 /nfs/dbraw/zinc/23/48/10/573234810.db2.gz WGVWMBBIUOHDLB-LURJTMIESA-N 0 0 169.184 -0.187 50 0 ABAARN CN(C#N)CCO 116182937 573252596 /nfs/dbraw/zinc/25/25/96/573252596.db2.gz YBQSRVYVRQZMPN-UHFFFAOYSA-N 0 0 100.121 -0.608 50 0 ABAARN COC(=O)[C@H]1COCC(=O)C1 116531644 573293125 /nfs/dbraw/zinc/29/31/25/573293125.db2.gz AUIRKSUBTADDBW-RXMQYKEDSA-N 0 0 158.153 -0.235 50 0 ABAARN C[C@@H]1NC(=O)CN(CC2CC2)C1=O 82959238 573332534 /nfs/dbraw/zinc/33/25/34/573332534.db2.gz DOUNYJNELPRGFX-LURJTMIESA-N 0 0 182.223 -0.257 50 0 ABAARN CCOC(=O)[C@H]1COC=N1 86473365 573450225 /nfs/dbraw/zinc/45/02/25/573450225.db2.gz UCIVDFOMQXEGMO-RXMQYKEDSA-N 0 0 143.142 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BWBGKYQZYPBQKA-UHFFFAOYSA-N 0 0 155.157 -0.176 50 0 ABAARN Cc1nnc([C@H]2COCCN2)[nH]1 83876953 573691584 /nfs/dbraw/zinc/69/15/84/573691584.db2.gz RANWXSANZZPBPY-ZCFIWIBFSA-N 0 0 168.200 -0.226 50 0 ABAARN Cc1nnc([C@@H]2COCCN2)[nH]1 83876951 573692847 /nfs/dbraw/zinc/69/28/47/573692847.db2.gz RANWXSANZZPBPY-LURJTMIESA-N 0 0 168.200 -0.226 50 0 ABAARN CNC(=O)c1ncccn1 75852510 573712103 /nfs/dbraw/zinc/71/21/03/573712103.db2.gz FJMKLLGSSGMGBM-UHFFFAOYSA-N 0 0 137.142 -0.164 50 0 ABAARN C[C@H]1NC[C@H]2CCCN2C1=O 238496309 573722208 /nfs/dbraw/zinc/72/22/08/573722208.db2.gz VSSXUVBKYAHOSO-RNFRBKRXSA-N 0 0 154.213 -0.031 50 0 ABAARN CC(=O)CCN1C(=O)C=CC1=O 108332251 573761982 /nfs/dbraw/zinc/76/19/82/573761982.db2.gz KJSBCHYZICJDPV-UHFFFAOYSA-N 0 0 167.164 -0.110 50 0 ABAARN O=CN[C@@H]1C=CS(=O)(=O)C1 84131747 573775963 /nfs/dbraw/zinc/77/59/63/573775963.db2.gz FXMJYQLYXKQPMN-RXMQYKEDSA-N 0 0 161.182 -0.957 50 0 ABAARN CC(=O)N[C@H]1COC[C@@H]1F 585297460 573840603 /nfs/dbraw/zinc/84/06/03/573840603.db2.gz DOXUOXWSVWKIOQ-WDSKDSINSA-N 0 0 147.149 -0.141 50 0 ABAARN CS(=O)(=O)N[C@H]1CC[C@H]1O 585298381 573845655 /nfs/dbraw/zinc/84/56/55/573845655.db2.gz UWGHQZDKXWWKJB-CRCLSJGQSA-N 0 0 165.214 -0.941 50 0 ABAARN CC(=O)N(C)[C@H]1CC[C@H]1O 585298377 573848008 /nfs/dbraw/zinc/84/80/08/573848008.db2.gz UTDAHLNIBSVQOB-NKWVEPMBSA-N 0 0 143.186 -0.012 50 0 ABAARN CC(=O)N(C)[C@H]1CC[C@@H]1O 585298376 573848669 /nfs/dbraw/zinc/84/86/69/573848669.db2.gz UTDAHLNIBSVQOB-BQBZGAKWSA-N 0 0 143.186 -0.012 50 0 ABAARN CS(=O)(=O)N[C@@H]1CC[C@@H]1O 585298382 573850137 /nfs/dbraw/zinc/85/01/37/573850137.db2.gz UWGHQZDKXWWKJB-UHNVWZDZSA-N 0 0 165.214 -0.941 50 0 ABAARN CN([C@@H]1CC[C@H]1O)S(C)(=O)=O 585297894 573851585 /nfs/dbraw/zinc/85/15/85/573851585.db2.gz LTMSJQWIGRNNTA-PHDIDXHHSA-N 0 0 179.241 -0.599 50 0 ABAARN CN([C@H]1CC[C@@H]1O)S(C)(=O)=O 585297896 573852107 /nfs/dbraw/zinc/85/21/07/573852107.db2.gz LTMSJQWIGRNNTA-WDSKDSINSA-N 0 0 179.241 -0.599 50 0 ABAARN CN([C@@H]1CC[C@@H]1O)S(C)(=O)=O 585297895 573854237 /nfs/dbraw/zinc/85/42/37/573854237.db2.gz LTMSJQWIGRNNTA-RITPCOANSA-N 0 0 179.241 -0.599 50 0 ABAARN COC(=O)[C@H](O)c1ccnn1C 84379088 573869272 /nfs/dbraw/zinc/86/92/72/573869272.db2.gz JCJOEMYSMJDYCP-ZCFIWIBFSA-N 0 0 170.168 -0.374 50 0 ABAARN COC(=O)[C@@H](O)c1cncnc1 84379024 573869662 /nfs/dbraw/zinc/86/96/62/573869662.db2.gz GQONMURQTNGONL-LURJTMIESA-N 0 0 168.152 -0.317 50 0 ABAARN COC(=O)[C@H](O)c1cncnc1 84379023 573869740 /nfs/dbraw/zinc/86/97/40/573869740.db2.gz GQONMURQTNGONL-ZCFIWIBFSA-N 0 0 168.152 -0.317 50 0 ABAARN CS(=O)(=O)NC1CC(O)C1 84443160 573889205 /nfs/dbraw/zinc/88/92/05/573889205.db2.gz QKJKNYQMILHGCL-UHFFFAOYSA-N 0 0 165.214 -0.941 50 0 ABAARN CC1(C)OC[C@@H]([C@@](C)(O)CO)O1 197135238 573917457 /nfs/dbraw/zinc/91/74/57/573917457.db2.gz VEVJWYFNIUERBD-XPUUQOCRSA-N 0 0 176.212 -0.119 50 0 biogenic ABAARN CC1(C)NCC(=O)N1 104154912 573956566 /nfs/dbraw/zinc/95/65/66/573956566.db2.gz QMANGYSBJSTGBE-UHFFFAOYSA-N 0 0 114.148 -0.558 50 0 ABAARN C[NH2+]C1(C(=O)[O-])COC1 87597641 573968262 /nfs/dbraw/zinc/96/82/62/573968262.db2.gz UFXHHNPUXSLYAC-UHFFFAOYSA-N 0 0 131.131 -0.941 50 0 ABAARN CCC(=O)OCCO 81915425 573974001 /nfs/dbraw/zinc/97/40/01/573974001.db2.gz SFAMKDPMPDEXGH-UHFFFAOYSA-N 0 0 118.132 -0.068 50 0 ABAARN CC(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] 1680036 574411418 /nfs/dbraw/zinc/41/14/18/574411418.db2.gz DTERQYGMUDWYAZ-SSDOTTSWSA-N 0 0 188.227 -0.295 50 0 endogenous,in-vitro ABAARN [NH3+][C@H](CCCCNC=O)C(=O)[O-] 1576259 574411246 /nfs/dbraw/zinc/41/12/46/574411246.db2.gz KLPJXDPPMSJWKI-ZCFIWIBFSA-N 0 0 174.200 -0.685 50 0 endogenous,in-vitro ABAARN C[C@H](O)CCO 1867144 574411655 /nfs/dbraw/zinc/41/16/55/574411655.db2.gz PUPZLCDOIYMWBV-BYPYZUCNSA-N 0 0 90.122 -0.250 50 0 endogenous,in-man ABAARN CCC(=O)CO 2005854 574411671 /nfs/dbraw/zinc/41/16/71/574411671.db2.gz GFAZHVHNLUBROE-UHFFFAOYSA-N 0 0 88.106 -0.042 50 0 endogenous,in-man ABAARN [NH3+][C@@H](CCCCNC=O)C(=O)[O-] 2003760 574411679 /nfs/dbraw/zinc/41/16/79/574411679.db2.gz KLPJXDPPMSJWKI-LURJTMIESA-N 0 0 174.200 -0.685 50 0 endogenous,in-vitro ABAARN CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)[O-] 2036137 574411728 /nfs/dbraw/zinc/41/17/28/574411728.db2.gz DKEXFJVMVGETOO-ZCFIWIBFSA-N 0 0 188.227 -0.439 50 0 endogenous,in-vitro ABAARN C[C@@H](O)CCO 2041097 574411781 /nfs/dbraw/zinc/41/17/81/574411781.db2.gz PUPZLCDOIYMWBV-SCSAIBSYSA-N 0 0 90.122 -0.250 50 0 endogenous,in-man ABAARN NC(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] 2041822 574411800 /nfs/dbraw/zinc/41/18/00/574411800.db2.gz XIGSAGMEBXLVJJ-RXMQYKEDSA-N 0 0 189.215 -0.763 50 0 endogenous,in-vitro ABAARN CC(C)(O)[C@H]([NH3+])C(=O)[O-] 2516985 574411843 /nfs/dbraw/zinc/41/18/43/574411843.db2.gz LDRFQSZFVGJGGP-GSVOUGTGSA-N 0 0 133.147 -0.831 50 0 endogenous,in-vitro ABAARN CS(C)(=O)=O 4658606 574412374 /nfs/dbraw/zinc/41/23/74/574412374.db2.gz HHVIBTZHLRERCL-UHFFFAOYSA-N 0 0 94.135 -0.339 50 0 endogenous,world ABAARN C[C@H](O)[C@H](C)[C@H]([NH3+])C(=O)[O-] 5759722 574412588 /nfs/dbraw/zinc/41/25/88/574412588.db2.gz OSCCDBFHNMXNME-YUPRTTJUSA-N 0 0 147.174 -0.585 50 0 endogenous,in-man ABAARN C[C@H](O)[C@@H](C)[C@H]([NH3+])C(=O)[O-] 5759723 574412617 /nfs/dbraw/zinc/41/26/17/574412617.db2.gz OSCCDBFHNMXNME-WISUUJSJSA-N 0 0 147.174 -0.585 50 0 endogenous,in-man ABAARN NC(N)=O 8214514 574412768 /nfs/dbraw/zinc/41/27/68/574412768.db2.gz XSQUKJJJFZCRTK-UHFFFAOYSA-N 0 0 60.056 -0.976 50 0 endogenous,fda ABAARN O=S([O-])(O)=S 8214573 574412774 /nfs/dbraw/zinc/41/27/74/574412774.db2.gz DHCDFWKWKRSZHF-UHFFFAOYSA-N 0 0 114.147 -0.321 50 0 endogenous,fda ABAARN CCC[C@@H]([NH3+])c1nnn[n-]1 40397344 1450371083 /nfs/dbraw/zinc/37/10/83/1450371083.db2.gz JNMFCCCHDAEJNL-SCSAIBSYSA-N 0 0 141.178 0.000 50 0 in-vitro ABAARN Cc1cncc(C(N)=O)n1 6523514 486710214 /nfs/dbraw/zinc/71/02/14/486710214.db2.gz PABVQLMXDGVYBS-UHFFFAOYSA-N 0 0 137.142 -0.116 50 0 ABAARN S=C(NC1CC1)Nn1cnnc1 16957766 486711215 /nfs/dbraw/zinc/71/12/15/486711215.db2.gz RZYBNTZEIFWCLL-UHFFFAOYSA-N 0 0 183.240 -0.142 50 0 ABAARN Cc1nc2ncnc(N)n2n1 20153788 486714117 /nfs/dbraw/zinc/71/41/17/486714117.db2.gz ACHFKTLOIJKHGY-UHFFFAOYSA-N 0 0 150.145 -0.590 50 0 in-vitro ABAARN CCc1nc2ncnc(N)n2n1 20213761 486714346 /nfs/dbraw/zinc/71/43/46/486714346.db2.gz ZFOLTTPVKKDIBZ-UHFFFAOYSA-N 0 0 164.172 -0.336 50 0 ABAARN Cc1cc(=O)n2cnc(C(N)=O)c2[nH]1 38885885 486722153 /nfs/dbraw/zinc/72/21/53/486722153.db2.gz AJONVSKSNOJQPV-UHFFFAOYSA-N 0 0 192.178 -0.158 50 0 ABAARN [NH3+]CCC1(C[C@H]([NH3+])C(=O)[O-])N=N1 669679115 486730890 /nfs/dbraw/zinc/73/08/90/486730890.db2.gz CQTOOIGELCPQPJ-BYPYZUCNSA-N 0 0 172.188 -0.701 50 0 ABAARN COC(=O)c1nc(C(=O)OC)n(C)n1 670428989 486740598 /nfs/dbraw/zinc/74/05/98/486740598.db2.gz LGVMVWJAYHLTBF-UHFFFAOYSA-N 0 0 199.166 -0.612 50 0 ABAARN COC(=O)c1cn(CCC(N)=O)cn1 670422585 486740642 /nfs/dbraw/zinc/74/06/42/486740642.db2.gz HVTQOAJTWPSZTK-UHFFFAOYSA-N 0 0 197.194 -0.455 50 0 ABAARN CNC(=O)c1cnn(CCC(N)=O)c1 670422541 486740750 /nfs/dbraw/zinc/74/07/50/486740750.db2.gz ZSDUNGVKGCMEEI-UHFFFAOYSA-N 0 0 196.210 -0.882 50 0 ABAARN NC(=O)[C@H](N)C(F)(F)F 78412136 486803026 /nfs/dbraw/zinc/80/30/26/486803026.db2.gz ZHRQXSXRGWVBMS-SFOWXEAESA-N 0 0 142.080 -0.639 50 0 ABAARN NC(=O)[C@@H](N)C(F)(F)F 78412137 486803338 /nfs/dbraw/zinc/80/33/38/486803338.db2.gz ZHRQXSXRGWVBMS-PVQJCKRUSA-N 0 0 142.080 -0.639 50 0 ABAARN OCCO[C@H]1CCOC1 82455146 486812959 /nfs/dbraw/zinc/81/29/59/486812959.db2.gz YNXITRAJVGCFSY-LURJTMIESA-N 0 0 132.159 -0.216 50 0 ABAARN Cn1cc(C=O)n(C)c1=O 84326964 486859530 /nfs/dbraw/zinc/85/95/30/486859530.db2.gz LVTSMSNYFUNZIZ-UHFFFAOYSA-N 0 0 140.142 -0.464 50 0 ABAARN O=C(NC[C@@H](O)CO)c1ccccn1 85232859 486865109 /nfs/dbraw/zinc/86/51/09/486865109.db2.gz PVKLLZUDGPOBEZ-SSDOTTSWSA-N 0 0 196.206 -0.835 50 0 ABAARN O=C(NC[C@H](O)CO)c1ccccn1 85232857 486865634 /nfs/dbraw/zinc/86/56/34/486865634.db2.gz PVKLLZUDGPOBEZ-ZETCQYMHSA-N 0 0 196.206 -0.835 50 0 ABAARN Cc1cc(C(=O)NC2COC2)n(C)n1 87196093 486892630 /nfs/dbraw/zinc/89/26/30/486892630.db2.gz GVLVKWDTJMGFHM-UHFFFAOYSA-N 0 0 195.222 -0.143 50 0 ABAARN COc1nc(C(N)=O)ccc1N 104396228 486918640 /nfs/dbraw/zinc/91/86/40/486918640.db2.gz ZYBWZRHUHXKSDH-UHFFFAOYSA-N 0 0 167.168 -0.229 50 0 ABAARN CNC(=S)N(C)NC 104619027 486919216 /nfs/dbraw/zinc/91/92/16/486919216.db2.gz HUPIMIYFKZVPFF-UHFFFAOYSA-N 0 0 133.220 -0.443 50 0 ABAARN CCN(N)C(=S)NC 104626206 486919242 /nfs/dbraw/zinc/91/92/42/486919242.db2.gz YAXJHOGUUJMVAS-UHFFFAOYSA-N 0 0 133.220 -0.314 50 0 ABAARN CNC(=O)c1cc(C(=O)NC)n(C)n1 111424933 486923619 /nfs/dbraw/zinc/92/36/19/486923619.db2.gz FQQMXOVFOOQXEU-UHFFFAOYSA-N 0 0 196.210 -0.861 50 0 ABAARN OC[C@H](O)[C@@H]1CCCCO1 118490771 486928191 /nfs/dbraw/zinc/92/81/91/486928191.db2.gz WACNBTTVEACMTI-BQBZGAKWSA-N 0 0 146.186 -0.091 50 0 ABAARN OC[C@H](O)[C@H]1CCCCO1 118490775 486928529 /nfs/dbraw/zinc/92/85/29/486928529.db2.gz WACNBTTVEACMTI-NKWVEPMBSA-N 0 0 146.186 -0.091 50 0 ABAARN OC[C@@H](O)[C@@H]1CCCCO1 118490769 486928567 /nfs/dbraw/zinc/92/85/67/486928567.db2.gz WACNBTTVEACMTI-RQJHMYQMSA-N 0 0 146.186 -0.091 50 0 ABAARN OC[C@@H](O)[C@H]1CCCCO1 118490773 486928572 /nfs/dbraw/zinc/92/85/72/486928572.db2.gz WACNBTTVEACMTI-RNFRBKRXSA-N 0 0 146.186 -0.091 50 0 ABAARN COCc1nnc(CO)n1C 136253796 486945645 /nfs/dbraw/zinc/94/56/45/486945645.db2.gz NTQCBGRDGRKHMF-UHFFFAOYSA-N 0 0 157.173 -0.546 50 0 ABAARN Cc1cc(C(=O)NCCO)nc(C)n1 680400059 486985413 /nfs/dbraw/zinc/98/54/13/486985413.db2.gz NIEDSSNEKAXQLZ-UHFFFAOYSA-N 0 0 195.222 -0.184 50 0 ABAARN C[C@H](O)[C@H]1CCNC(=O)C1 213695646 487024108 /nfs/dbraw/zinc/02/41/08/487024108.db2.gz GYIWKIBOIHRODJ-WDSKDSINSA-N 0 0 143.186 -0.107 50 0 in-vitro ABAARN CCn1cc([C@H]2COCCN2)nn1 214304237 487024718 /nfs/dbraw/zinc/02/47/18/487024718.db2.gz PJEOXMUJDNXTDR-MRVPVSSYSA-N 0 0 182.227 -0.041 50 0 ABAARN CCn1cc([C@@H]2COCCN2)nn1 214304184 487025128 /nfs/dbraw/zinc/02/51/28/487025128.db2.gz PJEOXMUJDNXTDR-QMMMGPOBSA-N 0 0 182.227 -0.041 50 0 ABAARN COC[C@]1(C(=O)OC)CCCN1 214823379 487025583 /nfs/dbraw/zinc/02/55/83/487025583.db2.gz RVBGFGVDYSIISD-QMMMGPOBSA-N 0 0 173.212 -0.072 50 0 ABAARN CNC(=O)c1cnn(C)c1C(=O)NC 215458164 487026797 /nfs/dbraw/zinc/02/67/97/487026797.db2.gz ZWXNUWKOQNNGDF-UHFFFAOYSA-N 0 0 196.210 -0.861 50 0 ABAARN CNC(=O)c1cc(C(=O)NC)[nH]n1 215535122 487026840 /nfs/dbraw/zinc/02/68/40/487026840.db2.gz ZYRMCQLXPMIJQI-UHFFFAOYSA-N 0 0 182.183 -0.871 50 0 ABAARN OCC[NH2+]C[C@@H](O)c1cccnc1 238705140 487110425 /nfs/dbraw/zinc/11/04/25/487110425.db2.gz ZTYSDWLGFVSSBW-SECBINFHSA-N 0 0 182.223 -0.303 50 0 ABAARN OCC[NH2+]C[C@H](O)c1cccnc1 238705419 487110435 /nfs/dbraw/zinc/11/04/35/487110435.db2.gz ZTYSDWLGFVSSBW-VIFPVBQESA-N 0 0 182.223 -0.303 50 0 ABAARN CN(C)C1(CS(N)(=O)=O)CC1 299805303 487139460 /nfs/dbraw/zinc/13/94/60/487139460.db2.gz HSGINZDAAHFNSF-UHFFFAOYSA-N 0 0 178.257 -0.631 50 0 ABAARN C[C@]1(O)C[C@]([NH3+])(C(=O)[O-])C1 299805249 487139475 /nfs/dbraw/zinc/13/94/75/487139475.db2.gz FWDCYSRMGBFGKZ-OLQVQODUSA-N 0 0 145.158 -0.687 50 0 ABAARN