smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CCN)CCCC(=O)[O-] 82505246 582536479 /nfs/dbraw/zinc/53/64/79/582536479.db2.gz JQFHBTAOZWRSLA-UHFFFAOYSA-N 0 1 160.217 -0.258 50 0 ABAAMN C[N@@H+](CCN)CCCC(=O)[O-] 82505246 582536480 /nfs/dbraw/zinc/53/64/80/582536480.db2.gz JQFHBTAOZWRSLA-UHFFFAOYSA-N 0 1 160.217 -0.258 50 0 ABAAMN c1nc[nH]n1 5943507 582539965 /nfs/dbraw/zinc/53/99/65/582539965.db2.gz NSPMIYGKQJPBQR-UHFFFAOYSA-N 0 1 69.067 -0.195 50 0 in-vivo ABAAMN COC(=O)c1cc(=O)[nH]c(NC#N)n1 5399469 582700140 /nfs/dbraw/zinc/70/01/40/582700140.db2.gz AANBXXYMKLRXLB-UHFFFAOYSA-N 0 1 194.150 -0.138 50 0 ABAAMN Cc1cc(=O)[nH]c(N2CC(N)C2)n1 757175547 582949341 /nfs/dbraw/zinc/94/93/41/582949341.db2.gz JFFIETWCJALSJU-UHFFFAOYSA-N 0 1 180.211 -0.362 50 0 ABAAMN [NH3+]Cc1nc(-c2nnn[n-]2)cs1 725343529 1443389784 /nfs/dbraw/zinc/38/97/84/1443389784.db2.gz PAWDSZWXPAIIFV-UHFFFAOYSA-N 0 1 182.212 -0.218 50 0 ABAAMN C[n+]1cccc([N-]S(C)(=O)=O)c1 5332464 1188765317 /nfs/dbraw/zinc/76/53/17/1188765317.db2.gz LIUAWGWMKWQZHY-UHFFFAOYSA-N 0 1 187.244 -0.117 50 0 ABAAMN C1C[C@@H](c2nn[n-]n2)C[NH2+]1 51951637 1447127621 /nfs/dbraw/zinc/12/76/21/1447127621.db2.gz VYQMPDFYNWSLGY-SCSAIBSYSA-N 0 1 139.162 -0.723 50 0 in-vitro ABAAMN C1C[C@@H](Cc2nn[n-]n2)C[NH2+]1 211900703 1449280440 /nfs/dbraw/zinc/28/04/40/1449280440.db2.gz WWARKOXYFCMWRR-YFKPBYRVSA-N 0 1 153.189 -0.648 50 0 ABAAMN CCCN1C[C@@H](c2nn[nH]n2)CC1=O 95289752 697629833 /nfs/dbraw/zinc/62/98/33/697629833.db2.gz XCLSYWHEEWWRKH-LURJTMIESA-N 0 1 195.226 -0.074 50 0 ABAAMN CCCN1C[C@H](c2nn[nH]n2)CC1=O 95289751 697630010 /nfs/dbraw/zinc/63/00/10/697630010.db2.gz XCLSYWHEEWWRKH-ZCFIWIBFSA-N 0 1 195.226 -0.074 50 0 ABAAMN O=C([O-])[C@H]1CC[N@H+]2CCOC[C@H]12 250835442 697711511 /nfs/dbraw/zinc/71/15/11/697711511.db2.gz KRIGRMPEZXRRPX-NKWVEPMBSA-N 0 1 171.196 -0.208 50 0 ABAAMN NC(=O)[C@]1(N)COc2ccccc2C1 306209449 325639002 /nfs/dbraw/zinc/63/90/02/325639002.db2.gz SOQRLOJNZVASEA-SNVBAGLBSA-N 0 1 192.218 -0.196 50 0 ABAAMN Cc1cc(=O)[n-]c(N2CC[NH2+]CC2)n1 5625824 132181029 /nfs/dbraw/zinc/18/10/29/132181029.db2.gz HMAVWOFXKXDEEZ-UHFFFAOYSA-N 0 1 194.238 -0.512 50 0 ABAAMN O=c1ccnc(N2CC[NH2+]CC2)[n-]1 5762788 132181334 /nfs/dbraw/zinc/18/13/34/132181334.db2.gz IJVBGXJBSYJQQE-UHFFFAOYSA-N 0 1 180.211 -0.821 50 0 ABAAMN Nc1cc(=O)[nH]c(N2CCOCC2)n1 8017842 132181639 /nfs/dbraw/zinc/18/16/39/132181639.db2.gz JJFFKGGLLRRJCL-UHFFFAOYSA-N 0 1 196.210 -0.811 50 0 in-vitro ABAAMN Nc1nc(N2CCOCC2)cc(=O)[nH]1 18254527 132183799 /nfs/dbraw/zinc/18/37/99/132183799.db2.gz HRJPJKYVYIRMPZ-UHFFFAOYSA-N 0 1 196.210 -0.811 50 0 ABAAMN CN1CCN(c2ccc(=O)[nH]n2)CC1 26420581 132186060 /nfs/dbraw/zinc/18/60/60/132186060.db2.gz JHVQLLHNCVUXRX-UHFFFAOYSA-N 0 1 194.238 -0.066 50 0 ABAAMN CN1CCN(c2cn[nH]c(=O)c2)CC1 72233285 132193450 /nfs/dbraw/zinc/19/34/50/132193450.db2.gz DEZAHMPUTIRQDP-UHFFFAOYSA-N 0 1 194.238 -0.066 50 0 ABAAMN CN1CCN(c2ccc(N)nn2)CC1 59863720 132193654 /nfs/dbraw/zinc/19/36/54/132193654.db2.gz XZGRUEIFRPTITR-UHFFFAOYSA-N 0 1 193.254 -0.189 50 0 ABAAMN Cc1cc(=O)n2c(n1)SCC(=N)N2 1407691 342944817 /nfs/dbraw/zinc/94/48/17/342944817.db2.gz RPDQVGGDAYZPIC-UHFFFAOYSA-N 0 1 196.235 -0.222 50 0 ABAAMN NC(=O)C1NC=NC1=O 1559082 342946982 /nfs/dbraw/zinc/94/69/82/342946982.db2.gz UEWSIIBPZOBMBL-UHFFFAOYSA-N 0 1 127.103 -0.786 50 0 in-vitro ABAAMN NCC(=O)Nc1cccc(C(N)=O)c1 1609446 342952081 /nfs/dbraw/zinc/95/20/81/342952081.db2.gz KWJCZOWXQHTHDW-UHFFFAOYSA-N 0 1 193.206 -0.317 50 0 ABAAMN C[C@H]1CN1 6037846 343012011 /nfs/dbraw/zinc/01/20/11/343012011.db2.gz OZDGMOYKSFPLSE-VKHMYHEASA-N 0 1 57.096 -0.022 50 0 in-vitro ABAAMN C[NH+](C)[C@@H](Cc1cnc[nH]1)C(=O)[O-] 5887755 343009179 /nfs/dbraw/zinc/00/91/79/343009179.db2.gz IMOBSLOLPCWZKQ-ZETCQYMHSA-N 0 1 183.211 -0.033 50 0 in-vitro ABAAMN C[C@H]1Nc2nc(N)[nH]c(=O)c2N[C@@H]1C 8618569 343019002 /nfs/dbraw/zinc/01/90/02/343019002.db2.gz ARHXUJTYUBUXBB-QWWZWVQMSA-N 0 1 195.226 -0.034 50 0 in-vitro ABAAMN CN1CCN(N)CC1 19167247 343051562 /nfs/dbraw/zinc/05/15/62/343051562.db2.gz RJWLLQWLBMJCFD-UHFFFAOYSA-N 0 1 115.180 -0.893 50 0 in-vitro ABAAMN Cc1nc(C(=O)N2CCNCC2)no1 21813116 343075670 /nfs/dbraw/zinc/07/56/70/343075670.db2.gz PJEATJHBZQYXRC-UHFFFAOYSA-N 0 1 196.210 -0.577 50 0 ABAAMN Cc1cc(C2N=NC(=S)N2N)[nH]n1 22503887 343081912 /nfs/dbraw/zinc/08/19/12/343081912.db2.gz LXXGXEZHAPITAL-UHFFFAOYSA-N 0 1 196.239 -0.021 50 0 ABAAMN CN1CC[N@@H+](C)[C@H](CC(=O)[O-])C1 22586848 343081945 /nfs/dbraw/zinc/08/19/45/343081945.db2.gz KOKQHWWFKGJYCZ-SSDOTTSWSA-N 0 1 172.228 -0.293 50 0 ABAAMN CN1CC[N@H+](C)C[C@H]1CC(=O)[O-] 22586848 343081946 /nfs/dbraw/zinc/08/19/46/343081946.db2.gz KOKQHWWFKGJYCZ-SSDOTTSWSA-N 0 1 172.228 -0.293 50 0 ABAAMN CN1CC[N@@H+](C)C[C@H]1CC(=O)[O-] 22586848 343081947 /nfs/dbraw/zinc/08/19/47/343081947.db2.gz KOKQHWWFKGJYCZ-SSDOTTSWSA-N 0 1 172.228 -0.293 50 0 ABAAMN Nc1ncnc2c1CNCC2 24625311 343086553 /nfs/dbraw/zinc/08/65/53/343086553.db2.gz JVGPRASOJVWZHF-UHFFFAOYSA-N 0 1 150.185 -0.296 50 0 ABAAMN C[C@H]1CN(CCO)CCO1 35649767 343135527 /nfs/dbraw/zinc/13/55/27/343135527.db2.gz GDDKYIPATVFEOJ-ZETCQYMHSA-N 0 1 145.202 -0.301 50 0 in-vitro ABAAMN CNC1=NC(=O)CS1 39134646 343203853 /nfs/dbraw/zinc/20/38/53/343203853.db2.gz DDHGVUYPMIUDTI-UHFFFAOYSA-N 0 1 130.172 -0.165 50 0 in-vitro ABAAMN CNC(=O)c1[nH]nc2c1CNCC2 42383724 343241205 /nfs/dbraw/zinc/24/12/05/343241205.db2.gz LFAOOBXACNUBAC-UHFFFAOYSA-N 0 1 180.211 -0.585 50 0 in-vitro ABAAMN C[C@H](N)c1ncnn1C 42383647 343241207 /nfs/dbraw/zinc/24/12/07/343241207.db2.gz OCXIKYJPCILJLE-BYPYZUCNSA-N 0 1 126.163 -0.165 50 0 in-vitro ABAAMN CN1CC[N@@H+](C)[C@H](CC(=O)[O-])C1=O 42784280 343249739 /nfs/dbraw/zinc/24/97/39/343249739.db2.gz QIZZTMOGEMLFDI-ZCFIWIBFSA-N 0 1 186.211 -0.767 50 0 ABAAMN C[NH+](C)C[C@@](C)(N)C(=O)[O-] 45232191 343271680 /nfs/dbraw/zinc/27/16/80/343271680.db2.gz OBUDYEHHRACEGN-ZCFIWIBFSA-N 0 1 146.190 -0.650 50 0 ABAAMN C[NH+](C)C[C@](C)(N)C(=O)[O-] 45232193 343271806 /nfs/dbraw/zinc/27/18/06/343271806.db2.gz OBUDYEHHRACEGN-LURJTMIESA-N 0 1 146.190 -0.650 50 0 ABAAMN Cc1nc2c(c(=O)n1C)CNC2 49584890 343276173 /nfs/dbraw/zinc/27/61/73/343276173.db2.gz CXJSIFQTPYTLDQ-UHFFFAOYSA-N 0 1 165.196 -0.308 50 0 ABAAMN C[C@H](C(=O)[O-])[N@H+]1CCC[C@H](O)C1 49934104 343277358 /nfs/dbraw/zinc/27/73/58/343277358.db2.gz GSVZGNGETOPZSR-RQJHMYQMSA-N 0 1 173.212 -0.084 50 0 in-vitro ABAAMN C[C@H]1CNCC[N@@H+]1CC(=O)[O-] 54374333 343322251 /nfs/dbraw/zinc/32/22/51/343322251.db2.gz HNWNQKQJDHVAPO-LURJTMIESA-N 0 1 158.201 -0.635 50 0 ABAAMN C[C@H]1CNCC[N@H+]1CC(=O)[O-] 54374333 343322252 /nfs/dbraw/zinc/32/22/52/343322252.db2.gz HNWNQKQJDHVAPO-LURJTMIESA-N 0 1 158.201 -0.635 50 0 ABAAMN C[C@H](N)c1nnnn1C 62494625 343374268 /nfs/dbraw/zinc/37/42/68/343374268.db2.gz KBKIWOOIWANUJL-VKHMYHEASA-N 0 1 127.151 -0.770 50 0 in-vitro ABAAMN CC[C@](C)([NH3+])c1nc(N)cc(=O)[n-]1 75128416 343576028 /nfs/dbraw/zinc/57/60/28/343576028.db2.gz NLYNWAHEDQEILL-QMMMGPOBSA-N 0 1 182.227 -0.064 50 0 ABAAMN CC[C@@](C)([NH3+])c1nc(N)cc(=O)[n-]1 75128419 343576045 /nfs/dbraw/zinc/57/60/45/343576045.db2.gz NLYNWAHEDQEILL-MRVPVSSYSA-N 0 1 182.227 -0.064 50 0 ABAAMN CNC(=O)c1cccc(CN)n1 82632745 343608480 /nfs/dbraw/zinc/60/84/80/343608480.db2.gz KBDFIVCMGSSVFJ-UHFFFAOYSA-N 0 1 165.196 -0.100 50 0 ABAAMN Cc1nc2n(c1C(=O)[O-])CC[NH2+]C2 82873311 343614673 /nfs/dbraw/zinc/61/46/73/343614673.db2.gz UQJHETUIBHEDQL-UHFFFAOYSA-N 0 1 181.195 -0.007 50 0 ABAAMN CN1C[C@H]2CNCCN2C1=O 83824340 343625072 /nfs/dbraw/zinc/62/50/72/343625072.db2.gz FNPLZEGCLDXUNX-ZCFIWIBFSA-N 0 1 155.201 -0.674 50 0 in-vitro ABAAMN Cn1ccnc1C1(O)CNC1 84351873 343634730 /nfs/dbraw/zinc/63/47/30/343634730.db2.gz HQEKHMWCJJVBKW-UHFFFAOYSA-N 0 1 153.185 -0.789 50 0 ABAAMN C[C@H]1C[N@H+]2CCN1C[C@@H]2C(=O)[O-] 90225681 343675183 /nfs/dbraw/zinc/67/51/83/343675183.db2.gz XTSUQONFOCEDPZ-NKWVEPMBSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@H]1CN2CC[N@@H+]1C[C@@H]2C(=O)[O-] 90225681 343675184 /nfs/dbraw/zinc/67/51/84/343675184.db2.gz XTSUQONFOCEDPZ-NKWVEPMBSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@H]1CN2CC[N@H+]1C[C@@H]2C(=O)[O-] 90225681 343675185 /nfs/dbraw/zinc/67/51/85/343675185.db2.gz XTSUQONFOCEDPZ-NKWVEPMBSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN Cc1[n-][nH]c(=O)c1C[NH3+] 100285963 343714788 /nfs/dbraw/zinc/71/47/88/343714788.db2.gz SLRAMJQVDAKORR-BYPYZUCNSA-N 0 1 127.147 -0.933 50 0 ABAAMN C/C([NH3+])=C/C(=O)[O-] 100009045 166058181 /nfs/dbraw/zinc/05/81/81/166058181.db2.gz UKVYVZLTGQVOPX-IHWYPQMZSA-N 0 1 101.105 -0.067 50 0 ABAAMN C1=CN2CCNC[C@H]2N1 100078995 166075889 /nfs/dbraw/zinc/07/58/89/166075889.db2.gz OFHKYKACBGEXBT-LURJTMIESA-N 0 1 125.175 -0.708 50 0 ABAAMN C1=CN2CCNC[C@@H]2N1 100079000 166076058 /nfs/dbraw/zinc/07/60/58/166076058.db2.gz OFHKYKACBGEXBT-ZCFIWIBFSA-N 0 1 125.175 -0.708 50 0 ABAAMN C1C[NH2+]C[C@H](c2nnn[n-]2)C1 38665303 166098604 /nfs/dbraw/zinc/09/86/04/166098604.db2.gz LKEFVXLZSZMMMT-RXMQYKEDSA-N 0 1 153.189 -0.333 50 0 in-vitro ABAAMN C1COC[C@@]2(CCOC2)N1 82839398 166099835 /nfs/dbraw/zinc/09/98/35/166099835.db2.gz MJKDEJXBYUDHCR-ZETCQYMHSA-N 0 1 143.186 -0.235 50 0 in-vitro ABAAMN C1COC[C@]2(CCOC2)N1 82839396 166100893 /nfs/dbraw/zinc/10/08/93/166100893.db2.gz MJKDEJXBYUDHCR-SSDOTTSWSA-N 0 1 143.186 -0.235 50 0 in-vitro ABAAMN C1CO[C@H]2COC[C@H]2N1 62712757 166104272 /nfs/dbraw/zinc/10/42/72/166104272.db2.gz SZMLYSKHAGRUFH-RITPCOANSA-N 0 1 129.159 -0.626 50 0 ABAAMN C1C[C@H](c2nnn[n-]2)C[NH2+]1 51951638 166107617 /nfs/dbraw/zinc/10/76/17/166107617.db2.gz VYQMPDFYNWSLGY-BYPYZUCNSA-N 0 1 139.162 -0.723 50 0 in-vitro ABAAMN C=CC(=O)N1CCNCC1 19519760 166153847 /nfs/dbraw/zinc/15/38/47/166153847.db2.gz ZVUAMUKZHFTJGR-UHFFFAOYSA-N 0 1 140.186 -0.396 50 0 ABAAMN CC(=O)C(N)C(C)=O 1570956 166235749 /nfs/dbraw/zinc/23/57/49/166235749.db2.gz ZXZGYOVCGCPMMH-UHFFFAOYSA-N 0 1 115.132 -0.508 50 0 ABAAMN CC(=O)CN 4658570 166244309 /nfs/dbraw/zinc/24/43/09/166244309.db2.gz BCDGQXUMWHRQCB-UHFFFAOYSA-N 0 1 73.095 -0.466 50 0 endogenous,in-man ABAAMN CC(=O)N1CCNCC1 19230119 166261220 /nfs/dbraw/zinc/26/12/20/166261220.db2.gz PKDPUENCROCRCH-UHFFFAOYSA-N 0 1 128.175 -0.562 50 0 in-vitro ABAAMN CC(=O)N1CCN(CCC(N)=O)CC1 25703550 166261996 /nfs/dbraw/zinc/26/19/96/166261996.db2.gz BNRGXOYJASPSTR-UHFFFAOYSA-N 0 1 199.254 -0.974 50 0 ABAAMN CC(=O)N1CCN[C@H](C)C1 39079064 166262903 /nfs/dbraw/zinc/26/29/03/166262903.db2.gz BRAYYCBKNOERRJ-ZCFIWIBFSA-N 0 1 142.202 -0.173 50 0 in-vitro ABAAMN CC(=O)N1CCN[C@@H](C)C1 39079006 166264353 /nfs/dbraw/zinc/26/43/53/166264353.db2.gz BRAYYCBKNOERRJ-LURJTMIESA-N 0 1 142.202 -0.173 50 0 in-vitro ABAAMN CC(=O)NC1=NCCCN1C 3075397 166268417 /nfs/dbraw/zinc/26/84/17/166268417.db2.gz ZCXZOKDVNQWKLF-UHFFFAOYSA-N 0 1 155.201 -0.186 50 0 ABAAMN CC(=O)NC[C@H]1COCCN1 204023333 166274233 /nfs/dbraw/zinc/27/42/33/166274233.db2.gz XPDWTHGEZCMCGO-ZETCQYMHSA-N 0 1 158.201 -0.889 50 0 ABAAMN CC(=O)NC[C@@H]1COCCN1 204023324 166274384 /nfs/dbraw/zinc/27/43/84/166274384.db2.gz XPDWTHGEZCMCGO-SSDOTTSWSA-N 0 1 158.201 -0.889 50 0 ABAAMN CC(=O)NCc1nnc[nH]1 38000253 166277357 /nfs/dbraw/zinc/27/73/57/166277357.db2.gz BANFHAYFSBVECK-UHFFFAOYSA-N 0 1 140.146 -0.559 50 0 ABAAMN CC(=O)O[C@@H]1COC[C@H]1N(C)C 39089777 166290327 /nfs/dbraw/zinc/29/03/27/166290327.db2.gz FOCVIVNLXMHGRQ-HTQZYQBOSA-N 0 1 173.212 -0.122 50 0 ABAAMN CC(=O)O[C@@H]1COC[C@@H]1N(C)C 39089775 166291893 /nfs/dbraw/zinc/29/18/93/166291893.db2.gz FOCVIVNLXMHGRQ-JGVFFNPUSA-N 0 1 173.212 -0.122 50 0 ABAAMN CC(=O)O[C@H]1COC[C@@H]1N(C)C 39089776 166292365 /nfs/dbraw/zinc/29/23/65/166292365.db2.gz FOCVIVNLXMHGRQ-YUMQZZPRSA-N 0 1 173.212 -0.122 50 0 ABAAMN CC(=O)O[C@H]1COC[C@H]1N(C)C 39089778 166293328 /nfs/dbraw/zinc/29/33/28/166293328.db2.gz FOCVIVNLXMHGRQ-SFYZADRCSA-N 0 1 173.212 -0.122 50 0 ABAAMN CC(=O)[C@@H](N)Cc1c[nH]cn1 3650070 166297700 /nfs/dbraw/zinc/29/77/00/166297700.db2.gz BLKFEXKSMJLHDD-ZETCQYMHSA-N 0 1 153.185 -0.132 50 0 ABAAMN CC(=O)[C@@H]1CNCCO1 95635326 166302404 /nfs/dbraw/zinc/30/24/04/166302404.db2.gz SUKQFFFOGFYYHR-LURJTMIESA-N 0 1 129.159 -0.436 50 0 in-vitro ABAAMN CC(=O)[C@H](N)Cc1c[nH]cn1 3650068 166308655 /nfs/dbraw/zinc/30/86/55/166308655.db2.gz BLKFEXKSMJLHDD-SSDOTTSWSA-N 0 1 153.185 -0.132 50 0 ABAAMN CC(=O)[C@H]1CNCCO1 95635327 166312118 /nfs/dbraw/zinc/31/21/18/166312118.db2.gz SUKQFFFOGFYYHR-ZCFIWIBFSA-N 0 1 129.159 -0.436 50 0 in-vitro ABAAMN CC(C)(C(=O)[O-])N1CC[NH2+]CC1 37963256 166341811 /nfs/dbraw/zinc/34/18/11/166341811.db2.gz GJWWEBIRTIIEGM-UHFFFAOYSA-N 0 1 172.228 -0.245 50 0 biogenic ABAAMN CC(C)(C)OC(=O)C[C@H](N)C(N)=O 71257054 166367497 /nfs/dbraw/zinc/36/74/97/166367497.db2.gz HSLAXUQCLAYCPA-YFKPBYRVSA-N 0 1 188.227 -0.469 50 0 ABAAMN CC(=O)NN1Cc2ccccc2C1=N 118919694 166283628 /nfs/dbraw/zinc/28/36/28/166283628.db2.gz FLQQIEPERWHEPS-UHFFFAOYSA-O 0 1 190.226 -0.031 50 0 ABAAMN CC1(C)CNCCN1S(C)(=O)=O 62567675 166682516 /nfs/dbraw/zinc/68/25/16/166682516.db2.gz CPCSGLIYTODURB-UHFFFAOYSA-N 0 1 192.284 -0.370 50 0 ABAAMN CC1(C)[C@@H](N)CS1(=O)=O 96034595 166697662 /nfs/dbraw/zinc/69/76/62/166697662.db2.gz XUTLWVYZVWXBEY-BYPYZUCNSA-N 0 1 149.215 -0.479 50 0 ABAAMN CC1(C)O[C@H]2[C@H](N)O[C@H](CO)[C@H]2O1 35644743 166698204 /nfs/dbraw/zinc/69/82/04/166698204.db2.gz YBKLOBJKCMDMHA-DBRKOABJSA-N 0 1 189.211 -0.818 50 0 in-vitro ABAAMN CCCNC(=O)Cc1nnc[nH]1 18175918 166978351 /nfs/dbraw/zinc/97/83/51/166978351.db2.gz VSOGHFVYNCWZGO-UHFFFAOYSA-N 0 1 168.200 -0.127 50 0 ABAAMN O=C1NCC[C@H]1CCN1CCOCC1 133869030 343928822 /nfs/dbraw/zinc/92/88/22/343928822.db2.gz ADPCHVWVQYYJQM-VIFPVBQESA-N 0 1 198.266 -0.155 50 0 ABAAMN CCCOC(=O)c1n[nH]c(N)n1 5597491 167011316 /nfs/dbraw/zinc/01/13/16/167011316.db2.gz OUCSWPNQDCEJPA-UHFFFAOYSA-N 0 1 170.172 -0.046 50 0 ABAAMN CCCS(=O)(=O)c1n[nH]c(N)n1 8015633 167021402 /nfs/dbraw/zinc/02/14/02/167021402.db2.gz YHRZNUHIIXKQFC-UHFFFAOYSA-N 0 1 190.228 -0.429 50 0 ABAAMN CCCc1nnc(C(N)=O)[nH]1 78243074 167107932 /nfs/dbraw/zinc/10/79/32/167107932.db2.gz WDYYCTTUVSQQII-UHFFFAOYSA-N 0 1 154.173 -0.144 50 0 in-vitro ABAAMN CCN(CC(=O)NC(=O)NC)C1CC1 36396654 167154622 /nfs/dbraw/zinc/15/46/22/167154622.db2.gz ATWXFJSKLOIUTR-UHFFFAOYSA-N 0 1 199.254 -0.074 50 0 ABAAMN CCN(CC(=O)NC(N)=O)C1CC1 32804117 167155280 /nfs/dbraw/zinc/15/52/80/167155280.db2.gz OLSPYKLXHMTSGK-UHFFFAOYSA-N 0 1 185.227 -0.334 50 0 ABAAMN CCN1CC(O)C1 34161147 167197154 /nfs/dbraw/zinc/19/71/54/167197154.db2.gz ZMXWVFGREWGXIE-UHFFFAOYSA-N 0 1 101.149 -0.317 50 0 in-vitro ABAAMN CCN1CCCNCC1=O 23704307 167202931 /nfs/dbraw/zinc/20/29/31/167202931.db2.gz BIPQQKHLEJGBIJ-UHFFFAOYSA-N 0 1 142.202 -0.172 50 0 in-vitro ABAAMN CCN1CCN(c2n[nH]c(N)n2)CC1 83141734 167212049 /nfs/dbraw/zinc/21/20/49/167212049.db2.gz SAMZQBGUFKVIOK-UHFFFAOYSA-N 0 1 196.258 -0.471 50 0 ABAAMN CCN1CCN(c2nc(N)n[nH]2)CC1 83141734 167212050 /nfs/dbraw/zinc/21/20/50/167212050.db2.gz SAMZQBGUFKVIOK-UHFFFAOYSA-N 0 1 196.258 -0.471 50 0 ABAAMN CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] 8844656 167214380 /nfs/dbraw/zinc/21/43/80/167214380.db2.gz ABYNBFSWYQFXRA-LURJTMIESA-N 0 1 186.211 -0.719 50 0 ABAAMN CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] 8844656 167214384 /nfs/dbraw/zinc/21/43/84/167214384.db2.gz ABYNBFSWYQFXRA-LURJTMIESA-N 0 1 186.211 -0.719 50 0 ABAAMN CCN1CCN(C(N)=O)CC1 22221646 167214584 /nfs/dbraw/zinc/21/45/84/167214584.db2.gz WKRXPJVFLDWSFL-UHFFFAOYSA-N 0 1 157.217 -0.297 50 0 in-vitro ABAAMN CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)[O-] 8844657 167215098 /nfs/dbraw/zinc/21/50/98/167215098.db2.gz ABYNBFSWYQFXRA-ZCFIWIBFSA-N 0 1 186.211 -0.719 50 0 ABAAMN CC[N@H+]1CCNC(=O)[C@H]1CC(=O)[O-] 8844657 167215099 /nfs/dbraw/zinc/21/50/99/167215099.db2.gz ABYNBFSWYQFXRA-ZCFIWIBFSA-N 0 1 186.211 -0.719 50 0 ABAAMN CC[N@H+]1CCO[C@H](C(=O)[O-])C1 43704181 167215918 /nfs/dbraw/zinc/21/59/18/167215918.db2.gz ZWKAACPJQCCKND-LURJTMIESA-N 0 1 159.185 -0.208 50 0 in-vitro ABAAMN CC[N@H+]1CCO[C@@H](C(=O)[O-])C1 43704183 167219810 /nfs/dbraw/zinc/21/98/10/167219810.db2.gz ZWKAACPJQCCKND-ZCFIWIBFSA-N 0 1 159.185 -0.208 50 0 in-vitro ABAAMN CCN1OC[C@@H](N)C1=O 3641266 167231233 /nfs/dbraw/zinc/23/12/33/167231233.db2.gz BCYJOUHCNAGXGJ-SCSAIBSYSA-N 0 1 130.147 -0.893 50 0 ABAAMN CCN1OC[C@H](N)C1=O 3641265 167231349 /nfs/dbraw/zinc/23/13/49/167231349.db2.gz BCYJOUHCNAGXGJ-BYPYZUCNSA-N 0 1 130.147 -0.893 50 0 ABAAMN CCNC(=O)N1CCNCC1 8074996 167241390 /nfs/dbraw/zinc/24/13/90/167241390.db2.gz DIDCDJTVKPODTM-UHFFFAOYSA-N 0 1 157.217 -0.379 50 0 ABAAMN CCNC(=O)c1[nH]nc2c1CNCC2 42783839 167253416 /nfs/dbraw/zinc/25/34/16/167253416.db2.gz JQTPOHZCLDVKAE-UHFFFAOYSA-N 0 1 194.238 -0.195 50 0 ABAAMN CCNC(=O)c1cnn[nH]1 70190771 167254902 /nfs/dbraw/zinc/25/49/02/167254902.db2.gz VTJBQJOBKLNCDW-UHFFFAOYSA-N 0 1 140.146 -0.446 50 0 in-vitro ABAAMN CC[NH2+]CC(=O)[N-]C(=O)OCC 2649901 167260246 /nfs/dbraw/zinc/26/02/46/167260246.db2.gz YNGPRYVNWLJDMX-UHFFFAOYSA-N 0 1 174.200 -0.131 50 0 ABAAMN CC[NH2+]CC[C@H](N)C(=O)[O-] 57268601 167268035 /nfs/dbraw/zinc/26/80/35/167268035.db2.gz XEPKOIOJGLMVRJ-YFKPBYRVSA-N 0 1 146.190 -0.602 50 0 biogenic ABAAMN CC[NH2+]CC[C@@H](N)C(=O)[O-] 28212094 167270133 /nfs/dbraw/zinc/27/01/33/167270133.db2.gz XEPKOIOJGLMVRJ-RXMQYKEDSA-N 0 1 146.190 -0.602 50 0 ABAAMN CCNCc1cn(C)nn1 54858339 167279166 /nfs/dbraw/zinc/27/91/66/167279166.db2.gz LOLVREZTZUWBEQ-UHFFFAOYSA-N 0 1 140.190 -0.075 50 0 in-vitro ABAAMN CCOC(=O)CC(=O)CN 39391978 167328174 /nfs/dbraw/zinc/32/81/74/167328174.db2.gz DFWADNXPAGGDKQ-UHFFFAOYSA-N 0 1 145.158 -0.533 50 0 ABAAMN CCOC(=O)C[C@@](C)(N)NC(N)=O 1725836 167336666 /nfs/dbraw/zinc/33/66/66/167336666.db2.gz USZCLVNQMQEOBA-ZETCQYMHSA-N 0 1 189.215 -0.717 50 0 in-vitro ABAAMN CCOC(=O)C[C@H]1CNCCO1 2527106 167337143 /nfs/dbraw/zinc/33/71/43/167337143.db2.gz LFDXKKLEVCWEFN-ZETCQYMHSA-N 0 1 173.212 -0.072 50 0 in-vitro ABAAMN CCOC(=O)C[C@@H]1COCCN1 19087790 167337510 /nfs/dbraw/zinc/33/75/10/167337510.db2.gz JEDBOPXFYYFSLI-SSDOTTSWSA-N 0 1 173.212 -0.072 50 0 in-vitro ABAAMN CCOC(=O)C[C@H]1COCCN1 2527104 167337558 /nfs/dbraw/zinc/33/75/58/167337558.db2.gz JEDBOPXFYYFSLI-ZETCQYMHSA-N 0 1 173.212 -0.072 50 0 in-vitro ABAAMN CCOC(=O)C[C@@H]1CNCCO1 38540573 167337737 /nfs/dbraw/zinc/33/77/37/167337737.db2.gz LFDXKKLEVCWEFN-SSDOTTSWSA-N 0 1 173.212 -0.072 50 0 in-vitro ABAAMN CCOC(=O)C[C@](C)(N)NC(N)=O 1995835 167337811 /nfs/dbraw/zinc/33/78/11/167337811.db2.gz USZCLVNQMQEOBA-SSDOTTSWSA-N 0 1 189.215 -0.717 50 0 in-vitro ABAAMN CCOC(=O)Cc1nc[nH]n1 1076051 167338406 /nfs/dbraw/zinc/33/84/06/167338406.db2.gz QWKGDUKXNRZJDH-UHFFFAOYSA-N 0 1 155.157 -0.090 50 0 in-vitro ABAAMN CCOC(=O)Cn1cc[nH]c(=O)c1=O 26894064 167339865 /nfs/dbraw/zinc/33/98/65/167339865.db2.gz YQIWYZDBGDASKD-UHFFFAOYSA-N 0 1 198.178 -0.900 50 0 in-vitro ABAAMN CCOC(=O)[C@@H](N)Cc1cnc[nH]1 2510045 167348158 /nfs/dbraw/zinc/34/81/58/167348158.db2.gz ACHWEOLUTJAHLV-ZETCQYMHSA-N 0 1 183.211 -0.157 50 0 in-vitro ABAAMN CCOC(=O)[C@@H](NC(C)=O)C(C)=O 2046333 167351897 /nfs/dbraw/zinc/35/18/97/167351897.db2.gz YUXXFBQECDBUIB-ZETCQYMHSA-N 0 1 187.195 -0.357 50 0 in-vitro ABAAMN CCOC(=O)[C@@H]1CNCCC1=O 156544 167353583 /nfs/dbraw/zinc/35/35/83/167353583.db2.gz RIOSMHYBRAQVHD-ZCFIWIBFSA-N 0 1 171.196 -0.272 50 0 in-vitro ABAAMN CCOC(=O)[C@@H]1C[N@@H+](C)CCN1 39246625 167353666 /nfs/dbraw/zinc/35/36/66/167353666.db2.gz NJUYOQHZQCEQHF-ZETCQYMHSA-N 0 1 172.228 -0.547 50 0 in-vitro ABAAMN CCOC(=O)[C@@H]1CN(C)CCN1 39246625 167353667 /nfs/dbraw/zinc/35/36/67/167353667.db2.gz NJUYOQHZQCEQHF-ZETCQYMHSA-N 0 1 172.228 -0.547 50 0 in-vitro ABAAMN CCOC(=O)C1=C(O)COC1 85223873 167353788 /nfs/dbraw/zinc/35/37/88/167353788.db2.gz BNXOKRMYIMMSKY-RXMQYKEDSA-N 0 1 158.153 -0.235 50 0 in-vitro ABAAMN CCOC(=O)[C@@H]1NCCCC1=O 16698076 167353953 /nfs/dbraw/zinc/35/39/53/167353953.db2.gz GZKXDXWQRWCIEG-SSDOTTSWSA-N 0 1 171.196 -0.129 50 0 in-vitro ABAAMN CCOC(=O)[C@H](N)Cc1cnc[nH]1 20231726 167359133 /nfs/dbraw/zinc/35/91/33/167359133.db2.gz ACHWEOLUTJAHLV-SSDOTTSWSA-N 0 1 183.211 -0.157 50 0 in-vitro ABAAMN CCOC(=O)[C@H](NC(C)=O)C(C)=O 1591965 167360561 /nfs/dbraw/zinc/36/05/61/167360561.db2.gz YUXXFBQECDBUIB-SSDOTTSWSA-N 0 1 187.195 -0.357 50 0 in-vitro ABAAMN CCOC(=O)[C@H]1NCCCC1=O 16698080 167362954 /nfs/dbraw/zinc/36/29/54/167362954.db2.gz GZKXDXWQRWCIEG-ZETCQYMHSA-N 0 1 171.196 -0.129 50 0 in-vitro ABAAMN CCOC(=O)[C@H]1CN(C)CCN1 39246627 167363036 /nfs/dbraw/zinc/36/30/36/167363036.db2.gz NJUYOQHZQCEQHF-SSDOTTSWSA-N 0 1 172.228 -0.547 50 0 in-vitro ABAAMN CCOC(=O)C1=C(O)COC1 85223876 167363227 /nfs/dbraw/zinc/36/32/27/167363227.db2.gz BNXOKRMYIMMSKY-YFKPBYRVSA-N 0 1 158.153 -0.235 50 0 in-vitro ABAAMN CCOC(=O)[C@H]1CNCCC1=O 2168686 167363584 /nfs/dbraw/zinc/36/35/84/167363584.db2.gz RIOSMHYBRAQVHD-LURJTMIESA-N 0 1 171.196 -0.272 50 0 in-vitro ABAAMN CCOC(=O)c1c[nH]nc1C(N)=O 34260497 167373647 /nfs/dbraw/zinc/37/36/47/167373647.db2.gz XSQVOEBNOQUEEM-UHFFFAOYSA-N 0 1 183.167 -0.315 50 0 ABAAMN CCOC(=O)c1n[nH]c(N)n1 18168376 167375637 /nfs/dbraw/zinc/37/56/37/167375637.db2.gz MLVNUTAJXZZPCJ-UHFFFAOYSA-N 0 1 156.145 -0.436 50 0 in-vitro ABAAMN CCOC(=O)c1n[n-]c(C[NH3+])n1 34415420 167376288 /nfs/dbraw/zinc/37/62/88/167376288.db2.gz ZUGWQLAGBVBTIH-UHFFFAOYSA-N 0 1 170.172 -0.560 50 0 in-vitro ABAAMN CC[C@]1(C)NCCNC1=O 40174762 167710025 /nfs/dbraw/zinc/71/00/25/167710025.db2.gz HRLGRZNOSFTARL-ZETCQYMHSA-N 0 1 142.202 -0.126 50 0 in-vitro ABAAMN CNCc1cn(C)nn1 20417528 168020919 /nfs/dbraw/zinc/02/09/19/168020919.db2.gz CTCSNNYGCPZWSQ-UHFFFAOYSA-N 0 1 126.163 -0.466 50 0 in-vitro ABAAMN CNCc1ncnn1C 54498635 168021813 /nfs/dbraw/zinc/02/18/13/168021813.db2.gz XFRKAZBZVVTALF-UHFFFAOYSA-N 0 1 126.163 -0.466 50 0 in-vitro ABAAMN CNCc1nc(N)n[nH]1 6145196 168023135 /nfs/dbraw/zinc/02/31/35/168023135.db2.gz GXPKNGCADCTDOC-UHFFFAOYSA-N 0 1 127.151 -0.894 50 0 ABAAMN CNCc1nnc(C)[nH]1 48630523 168023592 /nfs/dbraw/zinc/02/35/92/168023592.db2.gz LHMZYMGVGMFPFJ-UHFFFAOYSA-N 0 1 126.163 -0.167 50 0 in-vitro ABAAMN CNCc1nncn1C 19090507 168024796 /nfs/dbraw/zinc/02/47/96/168024796.db2.gz VXKNGTCDCIRERB-UHFFFAOYSA-N 0 1 126.163 -0.466 50 0 in-vitro ABAAMN CNCc1nncn1CCOC 19090539 168026501 /nfs/dbraw/zinc/02/65/01/168026501.db2.gz PKZKBHCOSKYRKF-UHFFFAOYSA-N 0 1 170.216 -0.356 50 0 in-vitro ABAAMN CNCc1nnc2n1CCOC2 83270729 168026999 /nfs/dbraw/zinc/02/69/99/168026999.db2.gz RTPSXERBTKDOGY-UHFFFAOYSA-N 0 1 168.200 -0.472 50 0 ABAAMN CNCc1nnc(C)n1C 35695721 168027166 /nfs/dbraw/zinc/02/71/66/168027166.db2.gz UHMXWCHHEAKJKZ-UHFFFAOYSA-N 0 1 140.190 -0.157 50 0 in-vitro ABAAMN CNCc1nnc2n1CCC2 12505130 168027213 /nfs/dbraw/zinc/02/72/13/168027213.db2.gz QAENERBZQAQNBE-UHFFFAOYSA-N 0 1 152.201 -0.056 50 0 ABAAMN C[NH2+][C@@H](Cc1cnc[nH]1)C(=O)[O-] 901700 168038594 /nfs/dbraw/zinc/03/85/94/168038594.db2.gz CYZKJBZEIFWZSR-LURJTMIESA-N 0 1 169.184 -0.375 50 0 in-vitro ABAAMN CN[C@@H](Cc1cnc[nH]1)C(=O)OC 2567638 168040000 /nfs/dbraw/zinc/04/00/00/168040000.db2.gz BHLAPZWOGGWVRR-ZETCQYMHSA-N 0 1 183.211 -0.287 50 0 ABAAMN CN[C@@](C)(CN(C)C)C(=O)OC 45232315 168044755 /nfs/dbraw/zinc/04/47/55/168044755.db2.gz IIUHBVRIFDMBQV-QMMMGPOBSA-N 0 1 174.244 -0.301 50 0 biogenic ABAAMN C[NH2+][C@H](Cc1cnc[nH]1)C(=O)[O-] 15721660 168053891 /nfs/dbraw/zinc/05/38/91/168053891.db2.gz CYZKJBZEIFWZSR-ZCFIWIBFSA-N 0 1 169.184 -0.375 50 0 in-vitro ABAAMN CN[C@](C)(CN(C)C)C(=O)OC 45232313 168061810 /nfs/dbraw/zinc/06/18/10/168061810.db2.gz IIUHBVRIFDMBQV-MRVPVSSYSA-N 0 1 174.244 -0.301 50 0 biogenic ABAAMN CNc1nc(N)n[nH]1 19802099 168070596 /nfs/dbraw/zinc/07/05/96/168070596.db2.gz IDPVERHXDUGTRN-UHFFFAOYSA-N 0 1 113.124 -0.571 50 0 in-vitro ABAAMN CNc1[nH]nc(N)c1S(C)(=O)=O 72314776 168071301 /nfs/dbraw/zinc/07/13/01/168071301.db2.gz KGLIXRKUVQMCIF-UHFFFAOYSA-N 0 1 190.228 -0.563 50 0 in-vitro ABAAMN CNc1nc2c(N)ncnc2[nH]1 519532 168071811 /nfs/dbraw/zinc/07/18/11/168071811.db2.gz QJRNXKWLLGNRGA-UHFFFAOYSA-N 0 1 164.172 -0.023 50 0 biogenic ABAAMN COC(=O)C(C)(C)N 55463682 168079857 /nfs/dbraw/zinc/07/98/57/168079857.db2.gz 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/nfs/dbraw/zinc/09/54/70/168095470.db2.gz PVCYXJXAUBLSJG-ZCFIWIBFSA-N 0 1 159.185 -0.462 50 0 in-vitro ABAAMN COC(=O)C[C@@H]1COCCN1 12650660 168095917 /nfs/dbraw/zinc/09/59/17/168095917.db2.gz SUCYHGXECUURID-ZCFIWIBFSA-N 0 1 159.185 -0.462 50 0 in-vitro ABAAMN COC(=O)C[C@H]1COCCN1 2527102 168097023 /nfs/dbraw/zinc/09/70/23/168097023.db2.gz SUCYHGXECUURID-LURJTMIESA-N 0 1 159.185 -0.462 50 0 in-vitro ABAAMN COC(=O)Cc1c(O)nc[nH]c1=O 91301372 168097075 /nfs/dbraw/zinc/09/70/75/168097075.db2.gz SIJXBVAZZBKSKE-UHFFFAOYSA-N 0 1 184.151 -0.809 50 0 ABAAMN COC(=O)C[C@H]1CNCCO1 2527105 168097408 /nfs/dbraw/zinc/09/74/08/168097408.db2.gz PVCYXJXAUBLSJG-LURJTMIESA-N 0 1 159.185 -0.462 50 0 in-vitro ABAAMN COC(=O)Cc1c[nH]nn1 26507098 168097780 /nfs/dbraw/zinc/09/77/80/168097780.db2.gz UEDZYAFQOOJYCC-UHFFFAOYSA-N 0 1 141.130 -0.480 50 0 ABAAMN COC(=O)Cn1ccnc1CN 51004261 168098344 /nfs/dbraw/zinc/09/83/44/168098344.db2.gz YXCRJPCKVRAANQ-UHFFFAOYSA-N 0 1 169.184 -0.485 50 0 in-vitro ABAAMN 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C[C@@H](C(=O)[O-])N1CC[NH2+]CC1 20216304 168326886 /nfs/dbraw/zinc/32/68/86/168326886.db2.gz ZZRODMZSMBWYDR-LURJTMIESA-N 0 1 158.201 -0.635 50 0 in-vitro ABAAMN C[C@@H](C(=O)[O-])[N@H+]1CCC[C@H](O)C1 49934103 168328338 /nfs/dbraw/zinc/32/83/38/168328338.db2.gz GSVZGNGETOPZSR-BQBZGAKWSA-N 0 1 173.212 -0.084 50 0 in-vitro ABAAMN C[C@@H](C(N)=O)N(C)C 39602774 168330536 /nfs/dbraw/zinc/33/05/36/168330536.db2.gz MBKGOQHJIPZMEP-BYPYZUCNSA-N 0 1 116.164 -0.578 50 0 ABAAMN C[C@@H](CO)CN1CCOCC1 12383499 168348467 /nfs/dbraw/zinc/34/84/67/168348467.db2.gz YZQLKGGGHTXJDE-MRVPVSSYSA-N 0 1 159.229 -0.053 50 0 in-vitro ABAAMN C[C@@H](CO)N1CCOCC1 34925166 168350149 /nfs/dbraw/zinc/35/01/49/168350149.db2.gz GPRXBRDKYYXGEU-ZETCQYMHSA-N 0 1 145.202 -0.301 50 0 in-vitro ABAAMN C[C@@H]([NH3+])c1nccc(=O)[n-]1 71024798 168371378 /nfs/dbraw/zinc/37/13/78/168371378.db2.gz DNMUOLDVHMTPTH-SCSAIBSYSA-N 0 1 139.158 -0.210 50 0 ABAAMN C[C@@H](N)c1nc(N)n[nH]1 41050726 168371417 /nfs/dbraw/zinc/37/14/17/168371417.db2.gz HOYVHTZDKWCHDO-UWTATZPHSA-N 0 1 127.151 -0.593 50 0 ABAAMN C[C@@H](N)c1n[nH]c(=O)n1C 125446229 168371558 /nfs/dbraw/zinc/37/15/58/168371558.db2.gz DTRBUPYMJCJJPE-GSVOUGTGSA-N 0 1 142.162 -0.872 50 0 ABAAMN C[C@@H](N)c1nnnn1C 62494626 168373729 /nfs/dbraw/zinc/37/37/29/168373729.db2.gz KBKIWOOIWANUJL-GSVOUGTGSA-N 0 1 127.151 -0.770 50 0 in-vitro ABAAMN C[C@@H](N)c1nncn1C 12401976 168374305 /nfs/dbraw/zinc/37/43/05/168374305.db2.gz DAVBTDJVFQZWRO-SCSAIBSYSA-N 0 1 126.163 -0.165 50 0 in-vitro ABAAMN C[C@@H](N)c1ncnn1C 42383652 168375031 /nfs/dbraw/zinc/37/50/31/168375031.db2.gz OCXIKYJPCILJLE-SCSAIBSYSA-N 0 1 126.163 -0.165 50 0 in-vitro ABAAMN C[C@@H](N)c1ncn(C)n1 82836052 168375060 /nfs/dbraw/zinc/37/50/60/168375060.db2.gz DWCRLOOUYKVCHQ-SCSAIBSYSA-N 0 1 126.163 -0.165 50 0 in-vitro ABAAMN C[C@@H](O)CCC(=O)N1CCNCC1 82635897 168388916 /nfs/dbraw/zinc/38/89/16/168388916.db2.gz MPROYXRVMHDTBM-MRVPVSSYSA-N 0 1 186.255 -0.421 50 0 ABAAMN C[C@@H](O)CN1CCOCC1 19943445 168394519 /nfs/dbraw/zinc/39/45/19/168394519.db2.gz YAXQOLYGKLGQKA-SSDOTTSWSA-N 0 1 145.202 -0.301 50 0 in-vitro ABAAMN C[C@@H]1C[S@@](=O)CCN1 68576674 168480212 /nfs/dbraw/zinc/48/02/12/168480212.db2.gz MPRSVGXQKWSDMM-SVGQVSJJSA-N 0 1 133.216 -0.273 50 0 in-vitro ABAAMN C[C@H](C(N)=O)N(C)C 39602776 168516969 /nfs/dbraw/zinc/51/69/69/168516969.db2.gz MBKGOQHJIPZMEP-SCSAIBSYSA-N 0 1 116.164 -0.578 50 0 ABAAMN C[C@H](N)c1n[nH]c(=O)n1C 125445991 168556647 /nfs/dbraw/zinc/55/66/47/168556647.db2.gz DTRBUPYMJCJJPE-VKHMYHEASA-N 0 1 142.162 -0.872 50 0 ABAAMN Cc1noc([C@@H]2C[C@@H](O)CN2)n1 49587732 169002739 /nfs/dbraw/zinc/00/27/39/169002739.db2.gz RQRFWAWOFJENSO-RITPCOANSA-N 0 1 169.184 -0.227 50 0 biogenic,in-vitro ABAAMN Cc1noc([C@H]2C[C@H](O)CN2)n1 98095753 169003218 /nfs/dbraw/zinc/00/32/18/169003218.db2.gz RQRFWAWOFJENSO-NTSWFWBYSA-N 0 1 169.184 -0.227 50 0 ABAAMN Cc1noc([C@@H]2C[C@H](O)CN2)n1 98213690 169003728 /nfs/dbraw/zinc/00/37/28/169003728.db2.gz RQRFWAWOFJENSO-WDSKDSINSA-N 0 1 169.184 -0.227 50 0 ABAAMN Cc1noc([C@H]2C[C@@H](O)CN2)n1 98210141 169003784 /nfs/dbraw/zinc/00/37/84/169003784.db2.gz RQRFWAWOFJENSO-PHDIDXHHSA-N 0 1 169.184 -0.227 50 0 ABAAMN Cc1nonc1CN 4344069 169005564 /nfs/dbraw/zinc/00/55/64/169005564.db2.gz YKTPXKSUWIQBML-UHFFFAOYSA-N 0 1 113.120 -0.163 50 0 in-vitro ABAAMN Cn1[nH]cc2c(=O)ncnc1-2 100243425 169029297 /nfs/dbraw/zinc/02/92/97/169029297.db2.gz FSJBIRZQBJYDCX-UHFFFAOYSA-N 0 1 150.141 -0.392 50 0 ABAAMN CN1C(=S)N=NC1CN 33749160 169034544 /nfs/dbraw/zinc/03/45/44/169034544.db2.gz YZUVRJJJOHSLQG-UHFFFAOYSA-N 0 1 144.203 -0.438 50 0 in-vitro ABAAMN Cn1cc(/C=C2/NC(=O)NC2=O)cn1 6925497 169036780 /nfs/dbraw/zinc/03/67/80/169036780.db2.gz SUKVKHHQAOVCIE-QHHAFSJGSA-N 0 1 192.178 -0.400 50 0 ABAAMN Cn1cc(/C=C2\NC(=O)NC2=O)cn1 96118975 169037367 /nfs/dbraw/zinc/03/73/67/169037367.db2.gz SUKVKHHQAOVCIE-KXFIGUGUSA-N 0 1 192.178 -0.400 50 0 ABAAMN Cn1cc([C@@H]([NH3+])CN)cn1 35676962 169041851 /nfs/dbraw/zinc/04/18/51/169041851.db2.gz HIWAIHBATLLXPU-LURJTMIESA-N 0 1 140.190 -0.621 50 0 in-vitro ABAAMN Cn1cc([C@H]([NH3+])CN)cn1 35676961 169042292 /nfs/dbraw/zinc/04/22/92/169042292.db2.gz HIWAIHBATLLXPU-ZCFIWIBFSA-N 0 1 140.190 -0.621 50 0 in-vitro ABAAMN Cn1ccc(NC(=O)CN)n1 37471745 169046059 /nfs/dbraw/zinc/04/60/59/169046059.db2.gz OORREARDRZZTRL-UHFFFAOYSA-N 0 1 154.173 -0.683 50 0 in-vitro ABAAMN Cn1ccc([C@H](N)CO)n1 82410003 169046171 /nfs/dbraw/zinc/04/61/71/169046171.db2.gz VCPRZYKEIPMTGJ-RXMQYKEDSA-N 0 1 141.174 -0.588 50 0 ABAAMN Cn1ccc([C@@H](N)CO)n1 82410004 169046648 /nfs/dbraw/zinc/04/66/48/169046648.db2.gz VCPRZYKEIPMTGJ-YFKPBYRVSA-N 0 1 141.174 -0.588 50 0 ABAAMN Cn1ccnc1CNCCO 19090148 169050967 /nfs/dbraw/zinc/05/09/67/169050967.db2.gz CPWWBAFHFQKNFI-UHFFFAOYSA-N 0 1 155.201 -0.498 50 0 in-vitro ABAAMN Cn1ccnc1CN 6658087 169052877 /nfs/dbraw/zinc/05/28/77/169052877.db2.gz PZSMLGOAJXSDMK-UHFFFAOYSA-N 0 1 111.148 -0.121 50 0 in-vitro ABAAMN Cn1ccnc1[C@H]([NH3+])C(=O)[O-] 15443017 169053094 /nfs/dbraw/zinc/05/30/94/169053094.db2.gz GPZQLERXSNGJLV-BYPYZUCNSA-N 0 1 155.157 -0.496 50 0 biogenic ABAAMN Cn1ccnc1NN 50605417 169053146 /nfs/dbraw/zinc/05/31/46/169053146.db2.gz PBBUFPQCPQHLQJ-UHFFFAOYSA-N 0 1 112.136 -0.294 50 0 in-vitro ABAAMN Cn1c[nH+]c(C(=O)[O-])c1N 3985038 169053843 /nfs/dbraw/zinc/05/38/43/169053843.db2.gz IFTRCZCLLFSZHS-UHFFFAOYSA-N 0 1 141.130 -0.300 50 0 ABAAMN Cn1ccnc1[C@@H]([NH3+])C(=O)[O-] 15443016 169054203 /nfs/dbraw/zinc/05/42/03/169054203.db2.gz GPZQLERXSNGJLV-SCSAIBSYSA-N 0 1 155.157 -0.496 50 0 biogenic ABAAMN Cn1cnc(CN)n1 34617704 169054857 /nfs/dbraw/zinc/05/48/57/169054857.db2.gz SVCVEWHURPUENH-UHFFFAOYSA-N 0 1 112.136 -0.726 50 0 in-vitro ABAAMN Cn1cnnc1[C@@H]1CNCCO1 54497601 169059393 /nfs/dbraw/zinc/05/93/93/169059393.db2.gz GFRCNEYVJKBKLH-LURJTMIESA-N 0 1 168.200 -0.524 50 0 ABAAMN Cn1cnnc1CN 19809501 169059845 /nfs/dbraw/zinc/05/98/45/169059845.db2.gz GPTOVFBEQFGLMP-UHFFFAOYSA-N 0 1 112.136 -0.726 50 0 in-vitro ABAAMN Cn1cnnc1[C@H]1CNCCO1 54497602 169059857 /nfs/dbraw/zinc/05/98/57/169059857.db2.gz GFRCNEYVJKBKLH-ZCFIWIBFSA-N 0 1 168.200 -0.524 50 0 ABAAMN Cn1nc(N)c2c1CNC2 83267544 169061517 /nfs/dbraw/zinc/06/15/17/169061517.db2.gz LHKWEZVACBSTHF-UHFFFAOYSA-N 0 1 138.174 -0.395 50 0 ABAAMN Cn1nc([C@@H]2CCCN2)nc1N 128313159 169063535 /nfs/dbraw/zinc/06/35/35/169063535.db2.gz RNJFPLPJNNUIGM-YFKPBYRVSA-N 0 1 167.216 -0.178 50 0 ABAAMN Cn1ncc(CN)n1 104586237 169063896 /nfs/dbraw/zinc/06/38/96/169063896.db2.gz GRICOPNPZSTXAI-UHFFFAOYSA-N 0 1 112.136 -0.726 50 0 in-vitro ABAAMN Cn1ncnc1CN 20443402 169067436 /nfs/dbraw/zinc/06/74/36/169067436.db2.gz UYDIYTPFKQIUCB-UHFFFAOYSA-N 0 1 112.136 -0.726 50 0 in-vitro ABAAMN FC1CNC1 2547826 169077858 /nfs/dbraw/zinc/07/78/58/169077858.db2.gz WQYAZBFZFIUIPL-UHFFFAOYSA-N 0 1 75.086 -0.072 50 0 in-vitro ABAAMN NC(=[NH2+])c1ccn[n-]1 83267243 169139611 /nfs/dbraw/zinc/13/96/11/169139611.db2.gz WBNTUGPRADFXAL-UHFFFAOYSA-N 0 1 110.120 -0.306 50 0 ABAAMN NC(=[NH2+])c1cccc(=O)[n-]1 78725004 169140582 /nfs/dbraw/zinc/14/05/82/169140582.db2.gz CLVWNQLVGYFASG-UHFFFAOYSA-N 0 1 137.142 -0.341 50 0 in-vitro ABAAMN NC(=[NH2+])c1nnc[n-]1 19470687 169140948 /nfs/dbraw/zinc/14/09/48/169140948.db2.gz VTHXSCUQGYRQPX-UHFFFAOYSA-N 0 1 111.108 -0.911 50 0 ABAAMN N=C(N)c1cnccn1 1442804 169141986 /nfs/dbraw/zinc/14/19/86/169141986.db2.gz CEEVRMDYKKNRAW-UHFFFAOYSA-N 0 1 122.131 -0.239 50 0 in-vitro ABAAMN NC(=O)CCN1CCOCC1 19287199 169148957 /nfs/dbraw/zinc/14/89/57/169148957.db2.gz ZDIHWYALGKICMJ-UHFFFAOYSA-N 0 1 158.201 -0.806 50 0 ABAAMN NC(=O)CN1CCCCC1 14193517 169151340 /nfs/dbraw/zinc/15/13/40/169151340.db2.gz OFILXYRUXDYLLS-UHFFFAOYSA-N 0 1 142.202 -0.042 50 0 in-vitro ABAAMN NC(=O)C[N@H+]1CCC[C@@H](C(=O)[O-])C1 13483677 169151524 /nfs/dbraw/zinc/15/15/24/169151524.db2.gz PQYDPAMZRKIGBY-ZCFIWIBFSA-N 0 1 186.211 -0.732 50 0 in-vitro ABAAMN NC(=O)C[N@H+]1CCC[C@H](C(=O)[O-])C1 13483679 169151633 /nfs/dbraw/zinc/15/16/33/169151633.db2.gz PQYDPAMZRKIGBY-LURJTMIESA-N 0 1 186.211 -0.732 50 0 in-vitro ABAAMN NC(=O)CNCc1cccnc1 95939013 169151829 /nfs/dbraw/zinc/15/18/29/169151829.db2.gz BYKHLGJISZHDKU-UHFFFAOYSA-N 0 1 165.196 -0.344 50 0 ABAAMN NC(=O)CSc1nc(N)cc(N)n1 995428 169152824 /nfs/dbraw/zinc/15/28/24/169152824.db2.gz GIDKNVGNRGBGSX-UHFFFAOYSA-N 0 1 199.239 -0.782 50 0 ABAAMN NC(=O)[C@@H](N)c1ccc(O)cc1 13354090 169159269 /nfs/dbraw/zinc/15/92/69/169159269.db2.gz WQFROZWIRZWMFE-ZETCQYMHSA-N 0 1 166.180 -0.123 50 0 in-vitro ABAAMN NC(=O)[C@@H](N)Cc1ccccn1 83144613 169159604 /nfs/dbraw/zinc/15/96/04/169159604.db2.gz RKIOCFFKQUAIIW-ZETCQYMHSA-N 0 1 165.196 -0.563 50 0 ABAAMN NC(=O)[C@@H]1CSCCN1 66328443 169161755 /nfs/dbraw/zinc/16/17/55/169161755.db2.gz WTBJIFNMKOKRJX-BYPYZUCNSA-N 0 1 146.215 -0.823 50 0 in-vitro ABAAMN NC(=O)[C@H](N)Cc1ccccn1 83144615 169162001 /nfs/dbraw/zinc/16/20/01/169162001.db2.gz RKIOCFFKQUAIIW-SSDOTTSWSA-N 0 1 165.196 -0.563 50 0 ABAAMN NC(=O)[C@H](N)c1ccc(O)cc1 13354094 169162275 /nfs/dbraw/zinc/16/22/75/169162275.db2.gz WQFROZWIRZWMFE-SSDOTTSWSA-N 0 1 166.180 -0.123 50 0 biogenic,in-vitro ABAAMN NC(=O)[C@H]1CSCCN1 66328442 169164177 /nfs/dbraw/zinc/16/41/77/169164177.db2.gz WTBJIFNMKOKRJX-SCSAIBSYSA-N 0 1 146.215 -0.823 50 0 in-vitro ABAAMN NC1(C(=O)[O-])CC[NH2+]CC1 21298884 169169680 /nfs/dbraw/zinc/16/96/80/169169680.db2.gz KHABBYNLBYZCKP-UHFFFAOYSA-N 0 1 144.174 -0.848 50 0 in-vitro ABAAMN NC1=NCCO1 13588690 169171024 /nfs/dbraw/zinc/17/10/24/169171024.db2.gz YAXGBZDYGZBRBQ-UHFFFAOYSA-N 0 1 86.094 -0.669 50 0 in-vivo ABAAMN [NH3+]CCCC[P@](=O)([O-])O 25695858 169182884 /nfs/dbraw/zinc/18/28/84/169182884.db2.gz IDPXFPYGZRMMKZ-UHFFFAOYSA-N 0 1 153.118 -0.097 50 0 in-vitro ABAAMN [NH3+]CCC[P@](=O)([O-])CO 20112625 169184766 /nfs/dbraw/zinc/18/47/66/169184766.db2.gz ZAQYGKUMUQDMEV-UHFFFAOYSA-N 0 1 153.118 -0.445 50 0 biogenic,in-vivo ABAAMN [NH3+]CCC[P@](=O)([O-])O 19737048 169184833 /nfs/dbraw/zinc/18/48/33/169184833.db2.gz GSZQTIFGANBTNF-UHFFFAOYSA-N 0 1 139.091 -0.487 50 0 in-vivo,metabolite ABAAMN NCC[NH+]1CCC(C(=O)[O-])CC1 58006748 169186607 /nfs/dbraw/zinc/18/66/07/169186607.db2.gz NGKNAXDTAVCOHL-UHFFFAOYSA-N 0 1 172.228 -0.258 50 0 ABAAMN [NH3+]CC[P@](=O)([O-])O 55157330 169192326 /nfs/dbraw/zinc/19/23/26/169192326.db2.gz QQVDJLLNRSOCEL-UHFFFAOYSA-N 0 1 125.064 -0.877 50 0 endogenous,in-man ABAAMN [NH3+]CC[P@H](=O)[O-] 13351969 169197049 /nfs/dbraw/zinc/19/70/49/169197049.db2.gz CFAOOHORWCGLMC-UHFFFAOYSA-N 0 1 109.065 -0.588 50 0 biogenic ABAAMN [NH3+]Cc1cc(=O)[nH][n-]1 22610545 169220569 /nfs/dbraw/zinc/22/05/69/169220569.db2.gz MKSFCAQPDWJPND-UHFFFAOYSA-N 0 1 113.120 -0.426 50 0 ABAAMN NCc1ccc(C(N)=O)o1 22201744 169222798 /nfs/dbraw/zinc/22/27/98/169222798.db2.gz JTTFWLPDBVLKEB-UHFFFAOYSA-N 0 1 140.142 -0.163 50 0 in-vitro ABAAMN NCc1ccc(S(N)(=O)=O)s1 4205089 169223416 /nfs/dbraw/zinc/22/34/16/169223416.db2.gz BAFJJOAPLFRFQZ-UHFFFAOYSA-N 0 1 192.265 -0.146 50 0 in-vitro ABAAMN NCc1cccc(C(N)=O)n1 39064725 169224734 /nfs/dbraw/zinc/22/47/34/169224734.db2.gz WGZUCRJSVUCYAN-UHFFFAOYSA-N 0 1 151.169 -0.361 50 0 ABAAMN NCc1cnon1 20417403 169227802 /nfs/dbraw/zinc/22/78/02/169227802.db2.gz LUWIDHFKMPHZFF-UHFFFAOYSA-N 0 1 99.093 -0.472 50 0 ABAAMN NCc1csnn1 36901782 169228092 /nfs/dbraw/zinc/22/80/92/169228092.db2.gz CJIAPFQLVZPUQJ-UHFFFAOYSA-N 0 1 115.161 -0.003 50 0 in-vitro ABAAMN [NH3+]Cc1nc2c(c(=O)[n-]1)COCC2 97758211 169228636 /nfs/dbraw/zinc/22/86/36/169228636.db2.gz OSCXEGLRKLOKBZ-UHFFFAOYSA-N 0 1 181.195 -0.699 50 0 ABAAMN NCc1n[nH]c(=O)n1C1CC1 148556753 169228944 /nfs/dbraw/zinc/22/89/44/169228944.db2.gz ZPJGIEZTWFCEJF-UHFFFAOYSA-N 0 1 154.173 -0.635 50 0 ABAAMN [NH3+]Cc1nccc(=O)[n-]1 71024795 169229904 /nfs/dbraw/zinc/22/99/04/169229904.db2.gz VXYALPOBJGYTEE-UHFFFAOYSA-N 0 1 125.131 -0.771 50 0 ABAAMN NCc1ncccn1 2529093 169230273 /nfs/dbraw/zinc/23/02/73/169230273.db2.gz ROSKZJGILXBSFM-UHFFFAOYSA-N 0 1 109.132 -0.065 50 0 in-vitro ABAAMN NCc1nccc(N)n1 40543260 169230845 /nfs/dbraw/zinc/23/08/45/169230845.db2.gz SZMHCFYVAHHONY-UHFFFAOYSA-N 0 1 124.147 -0.483 50 0 in-vitro ABAAMN NCc1ncc[nH]1 1235120 169230907 /nfs/dbraw/zinc/23/09/07/169230907.db2.gz CRZDNISJUXVSKX-UHFFFAOYSA-N 0 1 97.121 -0.132 50 0 in-vitro ABAAMN NCc1nc2ccccc2c(=O)n1N 8731869 169230979 /nfs/dbraw/zinc/23/09/79/169230979.db2.gz LGBORKCXMCTJKZ-UHFFFAOYSA-N 0 1 190.206 -0.431 50 0 ABAAMN NCc1nccnc1N 54378165 169231870 /nfs/dbraw/zinc/23/18/70/169231870.db2.gz BNTKVWYAIIGBDI-UHFFFAOYSA-N 0 1 124.147 -0.483 50 0 ABAAMN NCc1nc(-c2cnccn2)n[nH]1 61843847 169231974 /nfs/dbraw/zinc/23/19/74/169231974.db2.gz BEUATCVZCHWXGR-UHFFFAOYSA-N 0 1 176.183 -0.280 50 0 ABAAMN NCc1nnnn1CC1CC1 54745270 169232174 /nfs/dbraw/zinc/23/21/74/169232174.db2.gz XIXVGFKSQKVUCU-UHFFFAOYSA-N 0 1 153.189 -0.458 50 0 in-vitro ABAAMN NCc1nnc2n1CCOC2 24539722 169232191 /nfs/dbraw/zinc/23/21/91/169232191.db2.gz MHOICHGGHLYUIK-UHFFFAOYSA-N 0 1 154.173 -0.733 50 0 in-vitro ABAAMN NCc1nnc2n1CCC2 9256639 169232470 /nfs/dbraw/zinc/23/24/70/169232470.db2.gz URJJLLGHIBAONS-UHFFFAOYSA-N 0 1 138.174 -0.317 50 0 in-vitro ABAAMN NCc1nnc(N)s1 20206024 169232740 /nfs/dbraw/zinc/23/27/40/169232740.db2.gz LUHHQBMRYRVCNL-UHFFFAOYSA-N 0 1 130.176 -0.421 50 0 in-vitro ABAAMN NCc1nnnn1C1CC1 54745731 169232744 /nfs/dbraw/zinc/23/27/44/169232744.db2.gz MCNWRJBCZNVPIL-UHFFFAOYSA-N 0 1 139.162 -0.533 50 0 in-vitro ABAAMN NCc1nnnn1C1CCC1 54746675 169233086 /nfs/dbraw/zinc/23/30/86/169233086.db2.gz MLLSWCXULOUGPX-UHFFFAOYSA-N 0 1 153.189 -0.143 50 0 ABAAMN NCc1nnc2cccnn12 24551011 169233306 /nfs/dbraw/zinc/23/33/06/169233306.db2.gz FJAANHMNFVSWQD-UHFFFAOYSA-N 0 1 149.157 -0.417 50 0 in-vitro ABAAMN NNC1=NCCS1 4089824 169236646 /nfs/dbraw/zinc/23/66/46/169236646.db2.gz ODJMVCUWUNEOTJ-UHFFFAOYSA-N 0 1 117.177 -0.448 50 0 ABAAMN NNCCCN1CCOCC1 19172739 169237117 /nfs/dbraw/zinc/23/71/17/169237117.db2.gz RPKHDUBCKJZLAA-UHFFFAOYSA-N 0 1 159.233 -0.828 50 0 in-vitro ABAAMN NNc1ccc(-n2cccn2)nn1 27704609 169237993 /nfs/dbraw/zinc/23/79/93/169237993.db2.gz GJNSELBGDLLJPP-UHFFFAOYSA-N 0 1 176.183 -0.052 50 0 in-vitro ABAAMN NNc1ncc[nH]1 8628559 169238162 /nfs/dbraw/zinc/23/81/62/169238162.db2.gz KRCJXGOZWLRNBO-UHFFFAOYSA-N 0 1 98.109 -0.305 50 0 in-vitro ABAAMN NN=c1cncc[nH]1 1402333 169238837 /nfs/dbraw/zinc/23/88/37/169238837.db2.gz IVRLZJDPKUSDCF-UHFFFAOYSA-N 0 1 110.120 -0.238 50 0 in-vitro ABAAMN NN=c1cc[nH]cn1 25491315 169239045 /nfs/dbraw/zinc/23/90/45/169239045.db2.gz QIEQDFYXVYQLLU-UHFFFAOYSA-N 0 1 110.120 -0.238 50 0 in-vitro ABAAMN NNc1nnc(Cl)cc1N 17325862 169239508 /nfs/dbraw/zinc/23/95/08/169239508.db2.gz ZKDLFTXWBSJIKO-UHFFFAOYSA-N 0 1 159.580 -0.002 50 0 in-vitro ABAAMN NNc1[nH+]cnc2[n-]cnc12 2383126 169239750 /nfs/dbraw/zinc/23/97/50/169239750.db2.gz IUEISQYNCXVHTJ-UHFFFAOYSA-N 0 1 150.145 -0.362 50 0 biogenic,in-vitro ABAAMN N[C@@H](C(=O)[O-])[C@H]1CC[NH2+]C1 66055338 169241462 /nfs/dbraw/zinc/24/14/62/169241462.db2.gz AFCSEXJCAXIMJK-CRCLSJGQSA-N 0 1 144.174 -0.992 50 0 in-vitro ABAAMN NS(=O)(=O)c1ncc[nH]1 39132637 169242401 /nfs/dbraw/zinc/24/24/01/169242401.db2.gz PMTLRCDQMKXMRZ-UHFFFAOYSA-N 0 1 147.159 -0.943 50 0 in-vitro ABAAMN NS(=O)(=O)c1ncnc2[nH]cnc12 4715015 169242432 /nfs/dbraw/zinc/24/24/32/169242432.db2.gz PCTGSUQZDBBLHN-UHFFFAOYSA-N 0 1 199.195 -1.000 50 0 ABAAMN N[C@@H](C(=O)[O-])[C@@H]1CC[NH2+]C1 26896522 169242440 /nfs/dbraw/zinc/24/24/40/169242440.db2.gz AFCSEXJCAXIMJK-RFZPGFLSSA-N 0 1 144.174 -0.992 50 0 in-vitro ABAAMN [NH3+][C@@H](CN1CCCCC1)C(=O)[O-] 43699923 169244982 /nfs/dbraw/zinc/24/49/82/169244982.db2.gz GUVRVXOFGFQXCS-ZETCQYMHSA-N 0 1 172.228 -0.116 50 0 ABAAMN [NH3+][C@@H](CC[P@@H](=O)CO)C(=O)[O-] 1530020 169245039 /nfs/dbraw/zinc/24/50/39/169245039.db2.gz FNJQGUKETYGBGL-BYPYZUCNSA-N 0 1 181.128 -0.702 50 0 ABAAMN N[C@@H](CO)c1ncc[nH]1 82836128 169245963 /nfs/dbraw/zinc/24/59/63/169245963.db2.gz WXBQLJLLDDAZAN-BYPYZUCNSA-N 0 1 127.147 -0.598 50 0 ABAAMN N[C@@H](CO)c1nnc2n1CCCCC2 26471702 169246039 /nfs/dbraw/zinc/24/60/39/169246039.db2.gz UOTSWTKVOGGIJE-ZETCQYMHSA-N 0 1 196.254 -0.003 50 0 ABAAMN [NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-] 6661227 169248054 /nfs/dbraw/zinc/24/80/54/169248054.db2.gz HNDVDQJCIGZPNO-YFKPBYRVSA-N 0 1 155.157 -0.636 50 0 aggregator,endogenous,fda ABAAMN [NH3+][C@@H](Cc1ccn[nH]1)C(=O)[O-] 2036540 169248346 /nfs/dbraw/zinc/24/83/46/169248346.db2.gz VOWKMMDXKYIBPG-YFKPBYRVSA-N 0 1 155.157 -0.636 50 0 ABAAMN N[C@@H]1CCC1=O 66309088 169250208 /nfs/dbraw/zinc/25/02/08/169250208.db2.gz GMVOAGSPZMGWDE-GSVOUGTGSA-N 0 1 85.106 -0.323 50 0 ABAAMN N[C@@H]1C=CS(=O)(=O)C1 19702053 169251176 /nfs/dbraw/zinc/25/11/76/169251176.db2.gz YQYVLIKFODWGAV-SCSAIBSYSA-N 0 1 133.172 -0.744 50 0 in-vitro ABAAMN N[C@@H]1CCSC1=O 54009854 169255873 /nfs/dbraw/zinc/25/58/73/169255873.db2.gz KIWQWJKWBHZMDT-GSVOUGTGSA-N 0 1 117.173 -0.023 50 0 endogenous,in-man ABAAMN N[C@@H]1COCCC1=O 82411748 169256824 /nfs/dbraw/zinc/25/68/24/169256824.db2.gz NVVVYJTWRYTNLG-SCSAIBSYSA-N 0 1 115.132 -0.697 50 0 ABAAMN N[C@@H]1Cc2cnccc2NC1=O 35269801 169259172 /nfs/dbraw/zinc/25/91/72/169259172.db2.gz UWWIRNGUEVCTRP-ZCFIWIBFSA-N 0 1 163.180 -0.097 50 0 ABAAMN N[C@@H]1Cc2cccnc2NC1=O 35854917 169259809 /nfs/dbraw/zinc/25/98/09/169259809.db2.gz DPUIMDCUTJCOMC-ZCFIWIBFSA-N 0 1 163.180 -0.097 50 0 ABAAMN N[C@@]1(C(=O)[O-])C[NH+]2CCC1CC2 20442420 169261080 /nfs/dbraw/zinc/26/10/80/169261080.db2.gz LXFNKALFOUSWOB-QMMMGPOBSA-N 0 1 170.212 -0.506 50 0 in-vitro ABAAMN N[C@H](C(=O)[O-])[C@@H]1CC[NH2+]C1 26896520 169261976 /nfs/dbraw/zinc/26/19/76/169261976.db2.gz AFCSEXJCAXIMJK-UHNVWZDZSA-N 0 1 144.174 -0.992 50 0 in-vitro ABAAMN N[C@H](C(=O)[O-])[C@H]1CC[NH2+]C1 26896524 169262210 /nfs/dbraw/zinc/26/22/10/169262210.db2.gz AFCSEXJCAXIMJK-WHFBIAKZSA-N 0 1 144.174 -0.992 50 0 in-vitro ABAAMN [NH3+][C@H](CN1CCCCC1)C(=O)[O-] 19366691 169264765 /nfs/dbraw/zinc/26/47/65/169264765.db2.gz GUVRVXOFGFQXCS-SSDOTTSWSA-N 0 1 172.228 -0.116 50 0 ABAAMN [NH3+][C@H](CC[P@@H](=O)CO)C(=O)[O-] 5113972 169265167 /nfs/dbraw/zinc/26/51/67/169265167.db2.gz FNJQGUKETYGBGL-SCSAIBSYSA-N 0 1 181.128 -0.702 50 0 ABAAMN N[C@H](CO)c1ncc[nH]1 82836125 169266231 /nfs/dbraw/zinc/26/62/31/169266231.db2.gz WXBQLJLLDDAZAN-SCSAIBSYSA-N 0 1 127.147 -0.598 50 0 ABAAMN [NH3+][C@H](Cc1cnc[nH]1)C(=O)[O-] 6661404 169267724 /nfs/dbraw/zinc/26/77/24/169267724.db2.gz HNDVDQJCIGZPNO-RXMQYKEDSA-N 0 1 155.157 -0.636 50 0 endogenous,in-vitro ABAAMN N[C@H](CO)c1nnc2n1CCCCC2 26471710 169267843 /nfs/dbraw/zinc/26/78/43/169267843.db2.gz UOTSWTKVOGGIJE-SSDOTTSWSA-N 0 1 196.254 -0.003 50 0 ABAAMN [NH3+][C@H](Cc1ccn[nH]1)C(=O)[O-] 4876864 169268577 /nfs/dbraw/zinc/26/85/77/169268577.db2.gz VOWKMMDXKYIBPG-RXMQYKEDSA-N 0 1 155.157 -0.636 50 0 ABAAMN N[C@H]1C=CS(=O)(=O)C1 19702051 169270473 /nfs/dbraw/zinc/27/04/73/169270473.db2.gz YQYVLIKFODWGAV-BYPYZUCNSA-N 0 1 133.172 -0.744 50 0 in-vitro ABAAMN N[C@H]1CCC1=O 66309090 169271280 /nfs/dbraw/zinc/27/12/80/169271280.db2.gz GMVOAGSPZMGWDE-VKHMYHEASA-N 0 1 85.106 -0.323 50 0 ABAAMN N[C@H]1CCCCn2c1n[nH]c2=O 39082624 169272778 /nfs/dbraw/zinc/27/27/78/169272778.db2.gz LPBAXEROBBEYHX-YFKPBYRVSA-N 0 1 168.200 -0.245 50 0 in-vitro ABAAMN N[C@H]1CCSC1=O 54009855 169275542 /nfs/dbraw/zinc/27/55/42/169275542.db2.gz KIWQWJKWBHZMDT-VKHMYHEASA-N 0 1 117.173 -0.023 50 0 endogenous,in-man ABAAMN [NH3+][C@H]1CO[N-]C1=O 34676244 169276656 /nfs/dbraw/zinc/27/66/56/169276656.db2.gz DYDCUQKUCUHJBH-REOHCLBHSA-N 0 1 102.093 -0.785 50 0 metabolite,world ABAAMN N[C@H]1COCCC1=O 82411747 169276740 /nfs/dbraw/zinc/27/67/40/169276740.db2.gz NVVVYJTWRYTNLG-BYPYZUCNSA-N 0 1 115.132 -0.697 50 0 ABAAMN N[C@H]1Cc2cnccc2NC1=O 35269803 169279968 /nfs/dbraw/zinc/27/99/68/169279968.db2.gz UWWIRNGUEVCTRP-LURJTMIESA-N 0 1 163.180 -0.097 50 0 ABAAMN N[C@H]1Cc2cccnc2NC1=O 35854919 169280109 /nfs/dbraw/zinc/28/01/09/169280109.db2.gz DPUIMDCUTJCOMC-LURJTMIESA-N 0 1 163.180 -0.097 50 0 ABAAMN N[C@]1(C(=O)[O-])C[NH+]2CCC1CC2 20442424 169281144 /nfs/dbraw/zinc/28/11/44/169281144.db2.gz LXFNKALFOUSWOB-MRVPVSSYSA-N 0 1 170.212 -0.506 50 0 in-vitro ABAAMN Nc1cc(=O)[nH]c(N2CCCC2)n1 8017823 169283633 /nfs/dbraw/zinc/28/36/33/169283633.db2.gz PFAFDRCRQHPCNT-UHFFFAOYSA-N 0 1 180.211 -0.048 50 0 ABAAMN Nc1cn[nH]c1-n1cnnc1 19737397 169284372 /nfs/dbraw/zinc/28/43/72/169284372.db2.gz FIHCOWVDCJTGHA-UHFFFAOYSA-N 0 1 150.145 -0.427 50 0 ABAAMN Nc1cc(C(=O)[O-])c[nH+]c1N 39066298 169285096 /nfs/dbraw/zinc/28/50/96/169285096.db2.gz AMUTYVGRCVFCCD-UHFFFAOYSA-N 0 1 153.141 -0.056 50 0 in-vitro ABAAMN Nc1cc(=O)[nH]c2n[nH]c(=S)n12 6223304 169286894 /nfs/dbraw/zinc/28/68/94/169286894.db2.gz MRCIJKJAQFEBSP-UHFFFAOYSA-N 0 1 183.196 -0.299 50 0 in-vitro ABAAMN Nc1cc(N)nc(SCCO)n1 41042257 169287268 /nfs/dbraw/zinc/28/72/68/169287268.db2.gz DGFCJVORKSAERE-UHFFFAOYSA-N 0 1 186.240 -0.275 50 0 ABAAMN Nc1cc(N2CCOCC2)[nH]n1 395957 169287378 /nfs/dbraw/zinc/28/73/78/169287378.db2.gz RUXSLDDVUHUPHQ-UHFFFAOYSA-N 0 1 168.200 -0.172 50 0 in-vitro ABAAMN Nc1ccnc(N)n1 1661391 169299190 /nfs/dbraw/zinc/29/91/90/169299190.db2.gz YAAWASYJIRZXSZ-UHFFFAOYSA-N 0 1 110.120 -0.359 50 0 in-vitro ABAAMN Nc1cn(CCC(=O)[O-])c[nH+]1 82406789 169301167 /nfs/dbraw/zinc/30/11/67/169301167.db2.gz YDHDOGJABMNTKB-UHFFFAOYSA-N 0 1 155.157 -0.060 50 0 ABAAMN Nc1cnc(N)c(N)c1 21985591 169301907 /nfs/dbraw/zinc/30/19/07/169301907.db2.gz MZAKJBZFJUUHGA-UHFFFAOYSA-N 0 1 124.147 -0.172 50 0 in-vitro ABAAMN Nc1cnc2n1CCNC2 26039411 169302157 /nfs/dbraw/zinc/30/21/57/169302157.db2.gz FRJZGCSXZSKQLZ-UHFFFAOYSA-N 0 1 138.174 -0.432 50 0 ABAAMN Nc1n[nH]c2c1CNC2 22172100 169303587 /nfs/dbraw/zinc/30/35/87/169303587.db2.gz KVRUYJRLTMIRKL-UHFFFAOYSA-N 0 1 124.147 -0.405 50 0 ABAAMN Nc1[nH]nc2ncncc12 13362450 169303796 /nfs/dbraw/zinc/30/37/96/169303796.db2.gz KFVFSHVEAMTYFQ-UHFFFAOYSA-N 0 1 135.130 -0.065 50 0 ABAAMN Nc1[nH]nc2nccnc12 16982871 169303840 /nfs/dbraw/zinc/30/38/40/169303840.db2.gz FPPZCGSFUJKIER-UHFFFAOYSA-N 0 1 135.130 -0.065 50 0 ABAAMN Nc1cn[nH+]cc1C(=O)[O-] 39083039 169303895 /nfs/dbraw/zinc/30/38/95/169303895.db2.gz AKPRYFURIIOSPV-UHFFFAOYSA-N 0 1 139.114 -0.243 50 0 in-vitro ABAAMN Nc1n[nH]c(N2CCOCC2)n1 13545053 169303940 /nfs/dbraw/zinc/30/39/40/169303940.db2.gz BPOWERXZKXCBFE-UHFFFAOYSA-N 0 1 169.188 -0.777 50 0 in-vitro ABAAMN Nc1nc(=O)c2c([nH]1)NC=CN2 18085052 169304243 /nfs/dbraw/zinc/30/42/43/169304243.db2.gz UIHSXOMREQLGFW-UHFFFAOYSA-N 0 1 165.156 -0.339 50 0 ABAAMN Nc1n[nH]c(N2CCCC2)n1 73668527 169305247 /nfs/dbraw/zinc/30/52/47/169305247.db2.gz KAMUXTGRBIHCDT-UHFFFAOYSA-N 0 1 153.189 -0.013 50 0 ABAAMN Nc1nc(N)c(Cl)c(=O)[nH]1 17158224 169305787 /nfs/dbraw/zinc/30/57/87/169305787.db2.gz SUZZQYKVSMFOML-UHFFFAOYSA-N 0 1 160.564 -0.412 50 0 ABAAMN Nc1nc(NN=O)n[nH]1 95115862 169306070 /nfs/dbraw/zinc/30/60/70/169306070.db2.gz JNNSXDZXRKUMAX-UHFFFAOYSA-N 0 1 128.095 -0.520 50 0 ABAAMN Nc1nc2[nH]ncc2c(=O)[nH]1 8579359 169306856 /nfs/dbraw/zinc/30/68/56/169306856.db2.gz BZUZJVLPAKJIBP-UHFFFAOYSA-N 0 1 151.129 -0.772 50 0 ABAAMN Nc1nc2[nH]c(=O)sc2c(=O)[nH]1 22048942 169307372 /nfs/dbraw/zinc/30/73/72/169307372.db2.gz YDWRPBIUDIYAOX-UHFFFAOYSA-N 0 1 184.180 -0.745 50 0 in-vitro ABAAMN Nc1nc2[nH]cnc2[nH]c1=O 5491107 169307616 /nfs/dbraw/zinc/30/76/16/169307616.db2.gz HZQKYKTXFGBPMH-UHFFFAOYSA-N 0 1 151.129 -0.359 50 0 ABAAMN Nc1ncc(N)c(N)n1 8294936 169308480 /nfs/dbraw/zinc/30/84/80/169308480.db2.gz CSNFMBGHUOSBFU-UHFFFAOYSA-N 0 1 125.135 -0.777 50 0 in-vitro ABAAMN Nc1ncc(F)c(=O)[nH]1 1995232 169308614 /nfs/dbraw/zinc/30/86/14/169308614.db2.gz NECBMBRAYJLMMF-UHFFFAOYSA-N 0 1 129.094 -0.509 50 0 ABAAMN Nc1ncc2nc[nH]c2n1 18544062 169309231 /nfs/dbraw/zinc/30/92/31/169309231.db2.gz MWBWWFOAEOYUST-UHFFFAOYSA-N 0 1 135.130 -0.065 50 0 in-vitro ABAAMN Nc1ncc2c(n1)CNC2 18531314 169309408 /nfs/dbraw/zinc/30/94/08/169309408.db2.gz BNKWCEZPRJODQK-UHFFFAOYSA-N 0 1 136.158 -0.338 50 0 in-vitro ABAAMN Nc1ncnc(N)c1N 967361 169309660 /nfs/dbraw/zinc/30/96/60/169309660.db2.gz MPNBXFXEMHPGTK-UHFFFAOYSA-N 0 1 125.135 -0.777 50 0 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O=C([O-])C[N@@H+]1CCC[C@H](O)C1 42227693 169340185 /nfs/dbraw/zinc/34/01/85/169340185.db2.gz FVWNVXIYNYGOAS-LURJTMIESA-N 0 1 159.185 -0.472 50 0 in-vitro ABAAMN O=C([O-])C[N@@H+]1CCC[C@H]1CO 34518929 169340220 /nfs/dbraw/zinc/34/02/20/169340220.db2.gz JLVXBPBNYIMTTB-LURJTMIESA-N 0 1 159.185 -0.472 50 0 in-vitro ABAAMN O=C([O-])C[N@@H+]1CCC[C@@H]1CO 44382456 169340317 /nfs/dbraw/zinc/34/03/17/169340317.db2.gz JLVXBPBNYIMTTB-ZCFIWIBFSA-N 0 1 159.185 -0.472 50 0 in-vitro ABAAMN O=C([O-])C[N@@H+]1CCC[C@@H](O)C1 42227695 169340710 /nfs/dbraw/zinc/34/07/10/169340710.db2.gz FVWNVXIYNYGOAS-ZCFIWIBFSA-N 0 1 159.185 -0.472 50 0 in-vitro ABAAMN O=C([O-])CN1CCC[NH2+]CC1 35676556 169340738 /nfs/dbraw/zinc/34/07/38/169340738.db2.gz XORVJCHDZRIULZ-UHFFFAOYSA-N 0 1 158.201 -0.634 50 0 in-vitro ABAAMN O=C([O-])C[N@@H+]1CCCNCC1 35676556 169340740 /nfs/dbraw/zinc/34/07/40/169340740.db2.gz XORVJCHDZRIULZ-UHFFFAOYSA-N 0 1 158.201 -0.634 50 0 in-vitro ABAAMN O=C([O-])C[N@H+]1CCCNCC1 35676556 169340741 /nfs/dbraw/zinc/34/07/41/169340741.db2.gz XORVJCHDZRIULZ-UHFFFAOYSA-N 0 1 158.201 -0.634 50 0 in-vitro ABAAMN O=C([O-])Cn1cc[nH+]c1 19735340 169344946 /nfs/dbraw/zinc/34/49/46/169344946.db2.gz QAFBDRSXXHEXGB-UHFFFAOYSA-N 0 1 126.115 -0.032 50 0 endogenous,in-man ABAAMN O=C([O-])[C@@H]1CCC[N@H+](CCO)C1 35084034 169346733 /nfs/dbraw/zinc/34/67/33/169346733.db2.gz JJKYOTBAUFASAX-SSDOTTSWSA-N 0 1 173.212 -0.225 50 0 in-vitro ABAAMN O=C([O-])[C@@H]1CC[N@H+]2CCOC[C@@H]12 82400623 169347661 /nfs/dbraw/zinc/34/76/61/169347661.db2.gz KRIGRMPEZXRRPX-RQJHMYQMSA-N 0 1 171.196 -0.208 50 0 ABAAMN O=C([O-])[C@@H]1CC[N@H+]2CCOC[C@H]12 82400622 169348155 /nfs/dbraw/zinc/34/81/55/169348155.db2.gz KRIGRMPEZXRRPX-RNFRBKRXSA-N 0 1 171.196 -0.208 50 0 ABAAMN O=C([O-])[C@@H]1CNCCC[NH2+]1 140524529 169348602 /nfs/dbraw/zinc/34/86/02/169348602.db2.gz QDUYMBPAVCCAMO-YFKPBYRVSA-N 0 1 144.174 -0.978 50 0 ABAAMN O=C([O-])[C@@H]1C[NH2+]CCCN1 140524529 169348604 /nfs/dbraw/zinc/34/86/04/169348604.db2.gz 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0 1 173.212 -0.225 50 0 in-vitro ABAAMN O=C([O-])[C@H]1CN2CCC[N@@H+]1CC2 101740462 169353634 /nfs/dbraw/zinc/35/36/34/169353634.db2.gz CYTFKMLBBRZSLR-SSDOTTSWSA-N 0 1 170.212 -0.539 50 0 in-vitro ABAAMN O=C([O-])[C@H]1C[N@H+]2CCCN1CC2 101740462 169353635 /nfs/dbraw/zinc/35/36/35/169353635.db2.gz CYTFKMLBBRZSLR-SSDOTTSWSA-N 0 1 170.212 -0.539 50 0 in-vitro ABAAMN O=C([O-])[C@H]1C[N@@H+]2CCCN1CC2 101740462 169353636 /nfs/dbraw/zinc/35/36/36/169353636.db2.gz CYTFKMLBBRZSLR-SSDOTTSWSA-N 0 1 170.212 -0.539 50 0 in-vitro ABAAMN O=C([O-])[C@H]1CNCCC[NH2+]1 140524710 169353989 /nfs/dbraw/zinc/35/39/89/169353989.db2.gz QDUYMBPAVCCAMO-RXMQYKEDSA-N 0 1 144.174 -0.978 50 0 ABAAMN O=C([O-])[C@H]1C[NH2+]CCCN1 140524710 169353991 /nfs/dbraw/zinc/35/39/91/169353991.db2.gz QDUYMBPAVCCAMO-RXMQYKEDSA-N 0 1 144.174 -0.978 50 0 ABAAMN O=C([O-])[C@H]1NCC[N@H+]2CCC[C@@H]12 34582852 169354291 /nfs/dbraw/zinc/35/42/91/169354291.db2.gz FSIAAOSGUNXNSN-BQBZGAKWSA-N 0 1 170.212 -0.493 50 0 ABAAMN O=C([O-])[C@H]1Cc2[nH]cnc2C[NH2+]1 1620361 169354409 /nfs/dbraw/zinc/35/44/09/169354409.db2.gz YCFJXOFFQLPCHD-RXMQYKEDSA-N 0 1 167.168 -0.491 50 0 endogenous,in-man ABAAMN O=C([O-])[C@H]1NCC[N@H+]2CCC[C@H]12 90677723 169354440 /nfs/dbraw/zinc/35/44/40/169354440.db2.gz FSIAAOSGUNXNSN-RQJHMYQMSA-N 0 1 170.212 -0.493 50 0 ABAAMN O=C([C@@H]1CNCCO1)N1CCCCC1 19686012 169361658 /nfs/dbraw/zinc/36/16/58/169361658.db2.gz UQTPVQZIFXAGPT-VIFPVBQESA-N 0 1 198.266 -0.013 50 0 ABAAMN O=C([C@@H]1CCCO1)N1CCNCC1 19230168 169362105 /nfs/dbraw/zinc/36/21/05/169362105.db2.gz UKESBLFBQANJHH-QMMMGPOBSA-N 0 1 184.239 -0.403 50 0 in-vitro ABAAMN O=C([C@H]1CCCO1)N1CCNCC1 19230169 169362568 /nfs/dbraw/zinc/36/25/68/169362568.db2.gz UKESBLFBQANJHH-MRVPVSSYSA-N 0 1 184.239 -0.403 50 0 in-vitro ABAAMN O=C(c1ccn[nH]1)N1CCOCC1 6554274 169363185 /nfs/dbraw/zinc/36/31/85/169363185.db2.gz MNCAVDWCAWORRR-UHFFFAOYSA-N 0 1 181.195 -0.118 50 0 ABAAMN O=C([C@H]1CNCCO1)N1CCCCC1 19686014 169363220 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343005020 /nfs/dbraw/zinc/00/50/20/343005020.db2.gz BQWKNELTBIZVAR-UHFFFAOYSA-N 0 1 140.146 -0.907 50 0 ABAAMN CN1CCN(N=O)CC1 5608098 343005770 /nfs/dbraw/zinc/00/57/70/343005770.db2.gz CEAIOKFZXJMDAS-UHFFFAOYSA-N 0 1 129.163 -0.085 50 0 in-vitro ABAAMN Cc1nnc(CN)[nH]1 5611596 343005915 /nfs/dbraw/zinc/00/59/15/343005915.db2.gz YADGRHBCQYSHSZ-UHFFFAOYSA-N 0 1 112.136 -0.428 50 0 in-vitro ABAAMN CC1=CC(=O)OC1O 5766774 343008156 /nfs/dbraw/zinc/00/81/56/343008156.db2.gz XRNPHZPFAWLRNJ-RXMQYKEDSA-N 0 1 114.100 -0.192 50 0 in-vitro ABAAMN CC1=CC(=O)OC1O 5766771 343008423 /nfs/dbraw/zinc/00/84/23/343008423.db2.gz XRNPHZPFAWLRNJ-YFKPBYRVSA-N 0 1 114.100 -0.192 50 0 in-vitro ABAAMN CCn1c(O)cc(C)c(C(N)=O)c1=O 5956864 343010411 /nfs/dbraw/zinc/01/04/11/343010411.db2.gz IVEOCYLKEXGIPE-UHFFFAOYSA-N 0 1 196.206 -0.019 50 0 ABAAMN CCc1nc(SCC(N)=O)n[nH]1 6519447 343015057 /nfs/dbraw/zinc/01/50/57/343015057.db2.gz MQHCLKQOJIICLH-UHFFFAOYSA-N 0 1 186.240 -0.056 50 0 ABAAMN CCc1n[nH]c(SCC(N)=O)n1 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CCC(=O)CN 13507202 343035251 /nfs/dbraw/zinc/03/52/51/343035251.db2.gz QCWWEZIJUCPALZ-UHFFFAOYSA-N 0 1 87.122 -0.076 50 0 in-vitro ABAAMN C[C@H]1CNc2nc(N)[nH]c(=O)c2N1 13508950 343035256 /nfs/dbraw/zinc/03/52/56/343035256.db2.gz HWOZEJJVUCALGB-VKHMYHEASA-N 0 1 181.199 -0.422 50 0 endogenous,in-man ABAAMN C[C@H]1COC(N)=N1 13588700 343036922 /nfs/dbraw/zinc/03/69/22/343036922.db2.gz PIXPFRMNXPKTFS-VKHMYHEASA-N 0 1 100.121 -0.280 50 0 in-vivo ABAAMN CN1CCO[C@@H](C(N)=S)C1 14807317 343040203 /nfs/dbraw/zinc/04/02/03/343040203.db2.gz YFDDUHUGDQGEAN-RXMQYKEDSA-N 0 1 160.242 -0.397 50 0 in-vitro ABAAMN CC(C)[C@H]1NCCNC1=O 15015301 343040896 /nfs/dbraw/zinc/04/08/96/343040896.db2.gz CMYZSPVNMZJMRZ-ZCFIWIBFSA-N 0 1 142.202 -0.270 50 0 in-vitro ABAAMN CC(C)[C@@H]1NCCNC1=O 15015300 343040991 /nfs/dbraw/zinc/04/09/91/343040991.db2.gz CMYZSPVNMZJMRZ-LURJTMIESA-N 0 1 142.202 -0.270 50 0 in-vitro ABAAMN CN1CCN(c2nc(N)n[nH]2)CC1 16698066 343044569 /nfs/dbraw/zinc/04/45/69/343044569.db2.gz 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343058206 /nfs/dbraw/zinc/05/82/06/343058206.db2.gz BLBLRJCALSOJFU-ZCFIWIBFSA-N 0 1 158.201 -0.937 50 0 in-vitro ABAAMN CNC(=O)[C@]1(C)CNCCO1 19686422 343058547 /nfs/dbraw/zinc/05/85/47/343058547.db2.gz RIHYDLWKUQWPNC-ZETCQYMHSA-N 0 1 158.201 -0.889 50 0 ABAAMN CNC(=O)[C@@]1(C)CNCCO1 19686420 343058707 /nfs/dbraw/zinc/05/87/07/343058707.db2.gz RIHYDLWKUQWPNC-SSDOTTSWSA-N 0 1 158.201 -0.889 50 0 ABAAMN CN1CC[N@@H+](C)[C@@H](CC(=O)[O-])C1 19735416 343059292 /nfs/dbraw/zinc/05/92/92/343059292.db2.gz KOKQHWWFKGJYCZ-ZETCQYMHSA-N 0 1 172.228 -0.293 50 0 ABAAMN CN1CC[N@H+](C)C[C@@H]1CC(=O)[O-] 19735416 343059295 /nfs/dbraw/zinc/05/92/95/343059295.db2.gz KOKQHWWFKGJYCZ-ZETCQYMHSA-N 0 1 172.228 -0.293 50 0 ABAAMN CN1CC[N@@H+](C)C[C@@H]1CC(=O)[O-] 19735416 343059296 /nfs/dbraw/zinc/05/92/96/343059296.db2.gz KOKQHWWFKGJYCZ-ZETCQYMHSA-N 0 1 172.228 -0.293 50 0 ABAAMN Cc1[nH]nc(-n2cnnc2)c1N 19737398 343060091 /nfs/dbraw/zinc/06/00/91/343060091.db2.gz JTYJPOVZVLZEQR-UHFFFAOYSA-N 0 1 164.172 -0.119 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-0.273 50 0 in-vitro ABAAMN COc1cnc(C(=N)N)cn1 70581996 343495243 /nfs/dbraw/zinc/49/52/43/343495243.db2.gz ZYFOBJCBPBVEHD-UHFFFAOYSA-N 0 1 152.157 -0.231 50 0 ABAAMN C[C@H]([NH3+])c1nccc(=O)[n-]1 71024797 343549154 /nfs/dbraw/zinc/54/91/54/343549154.db2.gz DNMUOLDVHMTPTH-BYPYZUCNSA-N 0 1 139.158 -0.210 50 0 ABAAMN CNC1(C(=O)OC(C)(C)C)CNC1 71245557 343551493 /nfs/dbraw/zinc/55/14/93/343551493.db2.gz DEGLXDLWLCJYNE-UHFFFAOYSA-N 0 1 186.255 -0.111 50 0 ABAAMN [NH3+]Cc1cc(=O)[n-]c(=S)[nH]1 74342360 343572815 /nfs/dbraw/zinc/57/28/15/343572815.db2.gz XZQWRLACBKLFTH-UHFFFAOYSA-N 0 1 157.198 -0.109 50 0 ABAAMN C[C@H](O)c1nnc[nH]1 75853183 343578700 /nfs/dbraw/zinc/57/87/00/343578700.db2.gz WYZRLXYOIMXEBO-VKHMYHEASA-N 0 1 113.120 -0.142 50 0 ABAAMN C[C@H]1NCCCNC1=O 78737814 343584667 /nfs/dbraw/zinc/58/46/67/343584667.db2.gz PPFMWEFKLWLFKX-RXMQYKEDSA-N 0 1 128.175 -0.516 50 0 in-vitro ABAAMN C[N@H+]1CC[C@H](OCC(=O)[O-])C1 79394076 343587602 /nfs/dbraw/zinc/58/76/02/343587602.db2.gz 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343633130 /nfs/dbraw/zinc/63/31/30/343633130.db2.gz UTZKRUPPJWPUIH-UHFFFAOYSA-N 0 1 179.183 -0.885 50 0 ABAAMN OCCN1C[C@@H]2CC[C@H](C1)O2 85540875 343644885 /nfs/dbraw/zinc/64/48/85/343644885.db2.gz WZOGPBDBVGVCGF-OCAPTIKFSA-N 0 1 157.213 -0.158 50 0 ABAAMN Cc1cc(NN)nc(CO)n1 87735922 343663500 /nfs/dbraw/zinc/66/35/00/343663500.db2.gz ZISOFUGPTMCHOT-UHFFFAOYSA-N 0 1 154.173 -0.437 50 0 ABAAMN C[C@H]1CN2CC[N@H+]1[C@H](C(=O)[O-])C2 88611778 343671918 /nfs/dbraw/zinc/67/19/18/343671918.db2.gz LSSJDWLNVHJYHJ-BQBZGAKWSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@H]1C[N@@H+]2CCN1[C@H](C(=O)[O-])C2 88611778 343671919 /nfs/dbraw/zinc/67/19/19/343671919.db2.gz LSSJDWLNVHJYHJ-BQBZGAKWSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@H]1C[N@H+]2CCN1[C@H](C(=O)[O-])C2 88611778 343671921 /nfs/dbraw/zinc/67/19/21/343671921.db2.gz LSSJDWLNVHJYHJ-BQBZGAKWSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN CN1CC[N@@H+](C)[C@H](C(=O)[O-])C1 95202020 343682591 /nfs/dbraw/zinc/68/25/91/343682591.db2.gz 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100285960 343714809 /nfs/dbraw/zinc/71/48/09/343714809.db2.gz SLRAMJQVDAKORR-SCSAIBSYSA-N 0 1 127.147 -0.933 50 0 ABAAMN Cc1nc2[nH]cnn2c(=O)c1F 100482431 343717572 /nfs/dbraw/zinc/71/75/72/343717572.db2.gz XFSCRIPOAQPYTK-UHFFFAOYSA-N 0 1 168.131 -0.135 50 0 ABAAMN O=c1c2[nH]cnc2[n-]c[n+]1O 100653275 343719736 /nfs/dbraw/zinc/71/97/36/343719736.db2.gz CTDZUHPRCRCVDS-UHFFFAOYSA-N 0 1 152.113 -0.703 50 0 ABAAMN C[C@H]1C[N@H+]2CCN1C[C@H]2C(=O)[O-] 101800048 343725343 /nfs/dbraw/zinc/72/53/43/343725343.db2.gz XTSUQONFOCEDPZ-BQBZGAKWSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@H]1CN2CC[N@@H+]1C[C@H]2C(=O)[O-] 101800048 343725344 /nfs/dbraw/zinc/72/53/44/343725344.db2.gz XTSUQONFOCEDPZ-BQBZGAKWSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@H]1CN2CC[N@H+]1C[C@H]2C(=O)[O-] 101800048 343725345 /nfs/dbraw/zinc/72/53/45/343725345.db2.gz XTSUQONFOCEDPZ-BQBZGAKWSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@H]1NCCC1=O 104609009 343734119 /nfs/dbraw/zinc/73/41/19/343734119.db2.gz 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/nfs/dbraw/zinc/99/82/70/343998270.db2.gz GNLRYOSSZLRSSY-YFKPBYRVSA-N 0 1 128.175 -0.564 50 0 ABAAMN CN(C)[C@@H]1CCNC1=O 140168723 343998625 /nfs/dbraw/zinc/99/86/25/343998625.db2.gz GNLRYOSSZLRSSY-RXMQYKEDSA-N 0 1 128.175 -0.564 50 0 ABAAMN COC(=O)C[C@H]1CN(C)CCN1C 144689232 344028905 /nfs/dbraw/zinc/02/89/05/344028905.db2.gz XLMYHYKCLLWTGH-QMMMGPOBSA-N 0 1 186.255 -0.205 50 0 ABAAMN C[N@H+]1C[C@@H](O)C[C@@]1(C)C(=O)[O-] 146034511 344037666 /nfs/dbraw/zinc/03/76/66/344037666.db2.gz HZHAYCIWJCYRQI-FSPLSTOPSA-N 0 1 159.185 -0.474 50 0 in-vitro ABAAMN C[N@H+]1C[C@H](O)C[C@@]1(C)C(=O)[O-] 146034708 344037708 /nfs/dbraw/zinc/03/77/08/344037708.db2.gz HZHAYCIWJCYRQI-VDTYLAMSSA-N 0 1 159.185 -0.474 50 0 in-vitro ABAAMN CCN1C[C@@H](N)C1=O 149226885 344063297 /nfs/dbraw/zinc/06/32/97/344063297.db2.gz AHMLETHNIVPEBE-SCSAIBSYSA-N 0 1 114.148 -0.824 50 0 ABAAMN CCN1C[C@H](N)C1=O 149224945 344063649 /nfs/dbraw/zinc/06/36/49/344063649.db2.gz AHMLETHNIVPEBE-BYPYZUCNSA-N 0 1 114.148 -0.824 50 0 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/nfs/dbraw/zinc/68/87/24/351688724.db2.gz LPYACEXPSBVYAC-ZCFIWIBFSA-N 0 1 158.201 -0.683 50 0 in-vitro ABAAMN C[C@@H]1CN2CC[N@H+]1[C@@H](C(=O)[O-])C2 101740472 351705699 /nfs/dbraw/zinc/70/56/99/351705699.db2.gz LSSJDWLNVHJYHJ-RNFRBKRXSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@@H]1C[N@@H+]2CCN1[C@@H](C(=O)[O-])C2 101740472 351705703 /nfs/dbraw/zinc/70/57/03/351705703.db2.gz LSSJDWLNVHJYHJ-RNFRBKRXSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@@H]1C[N@H+]2CCN1[C@@H](C(=O)[O-])C2 101740472 351705706 /nfs/dbraw/zinc/70/57/06/351705706.db2.gz LSSJDWLNVHJYHJ-RNFRBKRXSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN O[C@H]1C[C@H]2COC[C@@H](C1)N2 104717183 351715341 /nfs/dbraw/zinc/71/53/41/351715341.db2.gz IUHWZWAXYRQGIR-KVSKUHBBSA-N 0 1 143.186 -0.502 50 0 ABAAMN COC(=O)c1cc2n(n1)CCNC2 238388544 351820951 /nfs/dbraw/zinc/82/09/51/351820951.db2.gz INGFEERWGRIURH-UHFFFAOYSA-N 0 1 181.195 -0.227 50 0 ABAAMN C[C@@H]1C[N@H+]2CCN1C[C@H]2C(=O)[O-] 238857027 351826542 /nfs/dbraw/zinc/82/65/42/351826542.db2.gz XTSUQONFOCEDPZ-RQJHMYQMSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@@H]1CN2CC[N@@H+]1C[C@H]2C(=O)[O-] 238857027 351826547 /nfs/dbraw/zinc/82/65/47/351826547.db2.gz XTSUQONFOCEDPZ-RQJHMYQMSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@@H]1CN2CC[N@H+]1C[C@H]2C(=O)[O-] 238857027 351826549 /nfs/dbraw/zinc/82/65/49/351826549.db2.gz XTSUQONFOCEDPZ-RQJHMYQMSA-N 0 1 170.212 -0.541 50 0 in-vitro ABAAMN C[C@@H]1C[N@@H+](C)C[C@@H](C(=O)[O-])O1 251638844 351835428 /nfs/dbraw/zinc/83/54/28/351835428.db2.gz IYZPBYMVNRKYGI-RITPCOANSA-N 0 1 159.185 -0.210 50 0 ABAAMN C[C@H]1C[N@@H+](C)C[C@@H](C(=O)[O-])O1 251638846 351835524 /nfs/dbraw/zinc/83/55/24/351835524.db2.gz IYZPBYMVNRKYGI-WDSKDSINSA-N 0 1 159.185 -0.210 50 0 ABAAMN O=S1(=O)C[C@@H]2C[C@H](C1)N2 261507905 351891944 /nfs/dbraw/zinc/89/19/44/351891944.db2.gz NOWLHOWZVURXRU-SYDPRGILSA-N 0 1 147.199 -0.855 50 0 ABAAMN CS(=O)(=O)Cc1c[nH]nn1 536955008 352192729 /nfs/dbraw/zinc/19/27/29/352192729.db2.gz NGHOTMMKROHASS-UHFFFAOYSA-N 0 1 161.186 -0.651 50 0 ABAAMN CC(C)(N)c1noc(C(N)=O)n1 75767578 371648832 /nfs/dbraw/zinc/64/88/32/371648832.db2.gz YYMPVUCUGGRPRH-UHFFFAOYSA-N 0 1 170.172 -0.638 50 0 in-vitro ABAAMN COC(=O)c1n[nH]nc1C(=O)OC 3900830 375287731 /nfs/dbraw/zinc/28/77/31/375287731.db2.gz HNGGSWPHMZXFNN-UHFFFAOYSA-N 0 1 185.139 -0.622 50 0 ABAAMN OCc1ncn2c1CNCC2 20445357 375291096 /nfs/dbraw/zinc/29/10/96/375291096.db2.gz PIJDCLPSAJCRDV-UHFFFAOYSA-N 0 1 153.185 -0.521 50 0 ABAAMN Nc1cc(=O)nc(N=[N+](O)O)[n-]1 72265074 409437907 /nfs/dbraw/zinc/43/79/07/409437907.db2.gz XAHXOCWNKSSVEK-UHFFFAOYSA-N 0 1 171.116 -0.632 50 0 ABAAMN Nc1cc(=O)[nH]c(=N[N+](=O)[O-])[nH]1 72265074 409437912 /nfs/dbraw/zinc/43/79/12/409437912.db2.gz XAHXOCWNKSSVEK-UHFFFAOYSA-N 0 1 171.116 -0.632 50 0 ABAAMN Cn1[nH]cc(CN)c1=N 101114749 409446850 /nfs/dbraw/zinc/44/68/50/409446850.db2.gz LDWLAYBOFZXKIJ-UHFFFAOYSA-N 0 1 126.163 -0.709 50 0 ABAAMN C[N@H+]1C[C@@H](O)C[C@]1(C)C(=O)[O-] 203851553 409510365 /nfs/dbraw/zinc/51/03/65/409510365.db2.gz HZHAYCIWJCYRQI-CAHLUQPWSA-N 0 1 159.185 -0.474 50 0 in-vitro ABAAMN C[N@H+]1C[C@H](O)C[C@]1(C)C(=O)[O-] 203851564 409510372 /nfs/dbraw/zinc/51/03/72/409510372.db2.gz HZHAYCIWJCYRQI-IYSWYEEDSA-N 0 1 159.185 -0.474 50 0 in-vitro ABAAMN Cn1ccnc(CN)c1=O 307357554 409638592 /nfs/dbraw/zinc/63/85/92/409638592.db2.gz CTQRTRLEFTWDHP-UHFFFAOYSA-N 0 1 139.158 -0.761 50 0 ABAAMN N[C@H]1CON(CC(F)(F)F)C1=O 117768722 573370435 /nfs/dbraw/zinc/37/04/35/573370435.db2.gz NZUGGTIAEZIRAB-VKHMYHEASA-N 0 1 184.117 -0.350 50 0 ABAAMN COC(=O)c1cnc(CN)cn1 107264365 573457676 /nfs/dbraw/zinc/45/76/76/573457676.db2.gz SLRNDSLLEXZLSR-UHFFFAOYSA-N 0 1 167.168 -0.278 50 0 ABAAMN C[NH+]1CC(N2C[C@H](C(=O)[O-])CC2=O)C1 306783336 629678660 /nfs/dbraw/zinc/67/86/60/629678660.db2.gz GLBXGUBMUNKTGP-ZCFIWIBFSA-N 0 1 198.222 -0.767 50 0 ABAAMN C[NH+]1CC(N2C[C@@H](C(=O)[O-])CC2=O)C1 306783334 629678813 /nfs/dbraw/zinc/67/88/13/629678813.db2.gz GLBXGUBMUNKTGP-LURJTMIESA-N 0 1 198.222 -0.767 50 0 ABAAMN Cc1nnc([C@H]2C[C@@H](O)CN2)o1 306870954 629681248 /nfs/dbraw/zinc/68/12/48/629681248.db2.gz ULQJTPGLKNZNIB-PHDIDXHHSA-N 0 1 169.184 -0.227 50 0 ABAAMN CCCNC(=O)NCC1(N)COC1 707877361 629991693 /nfs/dbraw/zinc/99/16/93/629991693.db2.gz JLJJGTQRKDFVND-UHFFFAOYSA-N 0 1 187.243 -0.577 50 0 ABAAMN CNC(=O)c1[nH]nnc1SC 4475691 521929553 /nfs/dbraw/zinc/92/95/53/521929553.db2.gz DOPMYUZEJDRSSC-UHFFFAOYSA-N 0 1 172.213 -0.114 50 0 ABAAMN CN(C)CCN(C)C#N 168207281 630244333 /nfs/dbraw/zinc/24/43/33/630244333.db2.gz MQJOPCUNTYXCFG-UHFFFAOYSA-N 0 1 127.191 -0.039 50 0 ABAAMN CC(=O)NCCc1nc[nH]n1 80577688 631157335 /nfs/dbraw/zinc/15/73/35/631157335.db2.gz ZPGCGIMJYQSRDF-UHFFFAOYSA-N 0 1 154.173 -0.517 50 0 ABAAMN Cn1cc(-c2nn[nH]n2)ccc1=O 95216416 631161198 /nfs/dbraw/zinc/16/11/98/631161198.db2.gz VJPDZGBXDFLVNR-UHFFFAOYSA-N 0 1 177.167 -0.435 50 0 ABAAMN Cc1[nH]cnc1Cc1nn[nH]n1 95193597 631161210 /nfs/dbraw/zinc/16/12/10/631161210.db2.gz DWGBLDPXJMVSSS-UHFFFAOYSA-N 0 1 164.172 -0.178 50 0 ABAAMN CCn1cnc([C@H]([NH3+])C2(O)CNC2)c1 958528277 631163249 /nfs/dbraw/zinc/16/32/49/631163249.db2.gz PNOBBOIGBYECJE-QMMMGPOBSA-N 0 1 196.254 -0.763 50 0 ABAAMN N[C@@H](c1ccns1)C1(O)COC1 958527619 631163564 /nfs/dbraw/zinc/16/35/64/631163564.db2.gz BMSHURFRISNQTD-LURJTMIESA-N 0 1 186.236 -0.096 50 0 ABAAMN CCn1cnc([C@@H]([NH3+])C2(O)CNC2)c1 958528276 631163900 /nfs/dbraw/zinc/16/39/00/631163900.db2.gz PNOBBOIGBYECJE-MRVPVSSYSA-N 0 1 196.254 -0.763 50 0 ABAAMN N[C@H](c1ccns1)C1(O)COC1 958527620 631164096 /nfs/dbraw/zinc/16/40/96/631164096.db2.gz BMSHURFRISNQTD-ZCFIWIBFSA-N 0 1 186.236 -0.096 50 0 ABAAMN O=C([O-])C1([NH+]2CCNCC2)CC1 117469663 527556557 /nfs/dbraw/zinc/55/65/57/527556557.db2.gz HDTINWJCIDYFPP-UHFFFAOYSA-N 0 1 170.212 -0.491 50 0 ABAAMN O=C1NCCCNC12CC2 685944053 537813173 /nfs/dbraw/zinc/81/31/73/537813173.db2.gz BOCOYDXESPMHEG-UHFFFAOYSA-N 0 1 140.186 -0.372 50 0 ABAAMN O=c1cc([O-])nc(C2C[NH2+]C2)[nH]1 685944698 537814469 /nfs/dbraw/zinc/81/44/69/537814469.db2.gz QZSFAGOJWGXONW-UHFFFAOYSA-N 0 1 167.168 -0.425 50 0 ABAAMN Nc1cn(CC(=O)[O-])c[nH+]1 82410116 537881086 /nfs/dbraw/zinc/88/10/86/537881086.db2.gz MYXCLDSCBQDFAO-UHFFFAOYSA-N 0 1 141.130 -0.450 50 0 ABAAMN Cn1nccc1C1(O)CNC1 84351519 537910233 /nfs/dbraw/zinc/91/02/33/537910233.db2.gz NYVUTBBNLILMOD-UHFFFAOYSA-N 0 1 153.185 -0.789 50 0 ABAAMN CS(=O)(=O)C[C@@H]1CNCCO1 84445538 537911612 /nfs/dbraw/zinc/91/16/12/537911612.db2.gz LOBZKQDPMWPLCG-LURJTMIESA-N 0 1 179.241 -0.981 50 0 ABAAMN CS(=O)(=O)C[C@H]1CNCCO1 84445541 537911980 /nfs/dbraw/zinc/91/19/80/537911980.db2.gz LOBZKQDPMWPLCG-ZCFIWIBFSA-N 0 1 179.241 -0.981 50 0 ABAAMN C[C@@H]1[NH2+]CCN[C@@H]1C(=O)[O-] 104624557 573088377 /nfs/dbraw/zinc/08/83/77/573088377.db2.gz JQGWKZJASAKMQX-WHFBIAKZSA-N 0 1 144.174 -0.979 50 0 ABAAMN C=CC(=O)N1CCN[C@@H](C)C1 83814183 573659375 /nfs/dbraw/zinc/65/93/75/573659375.db2.gz FTBAUDNVSJSBTC-ZETCQYMHSA-N 0 1 154.213 -0.007 50 0 ABAAMN OC1(c2ccccn2)CNC1 84328152 573861028 /nfs/dbraw/zinc/86/10/28/573861028.db2.gz NHJCPLFJEMMLSG-UHFFFAOYSA-N 0 1 150.181 -0.128 50 0 ABAAMN C[C@@H](C[NH3+])c1nn[n-]n1 54158007 1423245157 /nfs/dbraw/zinc/24/51/57/1423245157.db2.gz BNHJTBXWWVPJLU-VKHMYHEASA-N 0 1 127.151 -0.738 50 0 in-vitro ABAAMN CN1CCO[C@@H](c2nnn[n-]2)C1 85791636 1423279665 /nfs/dbraw/zinc/27/96/65/1423279665.db2.gz VIPICHJRYPUWKD-RXMQYKEDSA-N 0 1 169.188 -0.797 50 0 ABAAMN C1C[C@@H]2CO[C@H](c3nnn[n-]3)C[N@H+]2C1 85791626 1423389563 /nfs/dbraw/zinc/38/95/63/1423389563.db2.gz ATAHUCUHYZEIGC-RQJHMYQMSA-N 0 1 195.226 -0.265 50 0 ABAAMN CC(C)[N@@H+]1CCO[C@@H](c2nnn[n-]2)C1 86654847 1423486786 /nfs/dbraw/zinc/48/67/86/1423486786.db2.gz WNWZJIIRNFKSOF-SSDOTTSWSA-N 0 1 197.242 -0.019 50 0 ABAAMN CC(C)N1CCO[C@@H](c2nnn[n-]2)C1 86654847 1423486784 /nfs/dbraw/zinc/48/67/84/1423486784.db2.gz WNWZJIIRNFKSOF-SSDOTTSWSA-N 0 1 197.242 -0.019 50 0 ABAAMN CC(C)[N@H+]1CCO[C@@H](c2nnn[n-]2)C1 86654847 1423486789 /nfs/dbraw/zinc/48/67/89/1423486789.db2.gz WNWZJIIRNFKSOF-SSDOTTSWSA-N 0 1 197.242 -0.019 50 0 ABAAMN C[C@H](NC(=O)C(C)(C)[NH3+])c1nnn[n-]1 44932222 1423530193 /nfs/dbraw/zinc/53/01/93/1423530193.db2.gz SNLOINSOSXQEKV-BYPYZUCNSA-N 0 1 198.230 -0.886 50 0 ABAAMN C1C[C@H]2CO[C@H](c3nnn[n-]3)C[N@H+]2C1 85791629 1423532453 /nfs/dbraw/zinc/53/24/53/1423532453.db2.gz ATAHUCUHYZEIGC-BQBZGAKWSA-N 0 1 195.226 -0.265 50 0 ABAAMN C[NH2+]C[C@@H](C)c1nn[n-]n1 42461361 1423538918 /nfs/dbraw/zinc/53/89/18/1423538918.db2.gz XMTJFRYXPUJCAV-SCSAIBSYSA-N 0 1 141.178 -0.477 50 0 in-vitro ABAAMN [NH3+]CCCc1nnn[n-]1 5411151 1423713984 /nfs/dbraw/zinc/71/39/84/1423713984.db2.gz GKWCKCHEKRDLOB-UHFFFAOYSA-N 0 1 127.151 -0.909 50 0 in-vitro ABAAMN C1C[NH2+]C[C@@H](Cc2nn[n-]n2)C1 95124165 1423839251 /nfs/dbraw/zinc/83/92/51/1423839251.db2.gz BJOUNWYDHGLDSL-ZCFIWIBFSA-N 0 1 167.216 -0.258 50 0 ABAAMN C1CC(Cc2nnn[n-]2)CC[NH2+]1 84249704 1423860109 /nfs/dbraw/zinc/86/01/09/1423860109.db2.gz JBTYRLGOSVXXRJ-UHFFFAOYSA-N 0 1 167.216 -0.258 50 0 ABAAMN C1CN(c2nn[nH]n2)CCO1 5480430 1423891326 /nfs/dbraw/zinc/89/13/26/1423891326.db2.gz UOBHSAXFHWPZJB-UHFFFAOYSA-N 0 1 155.161 -0.964 50 0 ABAAMN CNc1nn[nH]n1 5053141 1423945135 /nfs/dbraw/zinc/94/51/35/1423945135.db2.gz LQICKCWPFRQEFI-UHFFFAOYSA-N 0 1 99.097 -0.759 50 0 ABAAMN C1C[C@H]2CO[C@@H](c3nnn[n-]3)C[N@H+]2C1 85791633 1424098830 /nfs/dbraw/zinc/09/88/30/1424098830.db2.gz ATAHUCUHYZEIGC-NKWVEPMBSA-N 0 1 195.226 -0.265 50 0 ABAAMN C1C[NH2+]C[C@H](Cc2nn[n-]n2)C1 95124169 1424211237 /nfs/dbraw/zinc/21/12/37/1424211237.db2.gz BJOUNWYDHGLDSL-LURJTMIESA-N 0 1 167.216 -0.258 50 0 ABAAMN C[C@@H](NC(=O)C(C)(C)[NH3+])c1nnn[n-]1 44932224 1424319775 /nfs/dbraw/zinc/31/97/75/1424319775.db2.gz SNLOINSOSXQEKV-SCSAIBSYSA-N 0 1 198.230 -0.886 50 0 ABAAMN C1CC[C@H](Cc2nn[n-]n2)[NH2+]C1 95127864 1424356248 /nfs/dbraw/zinc/35/62/48/1424356248.db2.gz LIXSHBBYACXDHF-ZCFIWIBFSA-N 0 1 167.216 -0.116 50 0 ABAAMN C[C@H](C[NH3+])c1nn[n-]n1 54158008 1424406399 /nfs/dbraw/zinc/40/63/99/1424406399.db2.gz 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C[NH2+]C[C@H](C)c1nn[n-]n1 42461359 1424846268 /nfs/dbraw/zinc/84/62/68/1424846268.db2.gz XMTJFRYXPUJCAV-BYPYZUCNSA-N 0 1 141.178 -0.477 50 0 in-vitro ABAAMN C1C[C@@H]2CO[C@@H](c3nnn[n-]3)C[N@H+]2C1 85791631 1424847320 /nfs/dbraw/zinc/84/73/20/1424847320.db2.gz ATAHUCUHYZEIGC-RNFRBKRXSA-N 0 1 195.226 -0.265 50 0 ABAAMN C[NH+](C)CCc1nn[n-]n1 205484 1424863688 /nfs/dbraw/zinc/86/36/88/1424863688.db2.gz YNEMZPANWCXQLJ-UHFFFAOYSA-N 0 1 141.178 -0.696 50 0 ABAAMN C1C[C@H](Cc2nn[n-]n2)C[NH2+]1 211900768 1429609074 /nfs/dbraw/zinc/60/90/74/1429609074.db2.gz WWARKOXYFCMWRR-RXMQYKEDSA-N 0 1 153.189 -0.648 50 0 ABAAMN CCNC(=O)NCC1(N)COC1 705617501 673942705 /nfs/dbraw/zinc/94/27/05/673942705.db2.gz MJKXJAMOHJOUEJ-UHFFFAOYSA-N 0 1 173.216 -0.967 50 0 ABAAMN CC(C)NC(=O)NCC1(N)COC1 705613977 673943070 /nfs/dbraw/zinc/94/30/70/673943070.db2.gz CCFYGCYCPOJNNR-UHFFFAOYSA-N 0 1 187.243 -0.578 50 0 ABAAMN C1CCN(c2nn[nH]n2)C1 5413484 1430023417 /nfs/dbraw/zinc/02/34/17/1430023417.db2.gz 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