smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)[n-]c(N2CC(N)C2)n1 757175547 582949342 /nfs/dbraw/zinc/94/93/42/582949342.db2.gz JFFIETWCJALSJU-UHFFFAOYSA-N -1 3 180.211 -0.362 50 0 ABAAHM C[C@@H](CC#N)[C@@H](N)C(=O)[O-] 207031110 583335258 /nfs/dbraw/zinc/33/52/58/583335258.db2.gz JVHHJLZSNDAQRJ-CRCLSJGQSA-N -1 3 142.158 -0.052 50 0 ABAAHM C[C@H](CC#N)[C@@H](N)C(=O)[O-] 207031379 583335507 /nfs/dbraw/zinc/33/55/07/583335507.db2.gz JVHHJLZSNDAQRJ-RFZPGFLSSA-N -1 3 142.158 -0.052 50 0 ABAAHM C[C@@H](CC#N)[C@H](N)C(=O)[O-] 207030456 583335594 /nfs/dbraw/zinc/33/55/94/583335594.db2.gz JVHHJLZSNDAQRJ-WHFBIAKZSA-N -1 3 142.158 -0.052 50 0 ABAAHM CC(N=O)c1c[nH]c(=O)[n-]c1=O 17046025 583337388 /nfs/dbraw/zinc/33/73/88/583337388.db2.gz IXSSYZRLNVZFMP-ARJAWSKDSA-N -1 3 169.140 -0.440 50 0 ABAAHM c1cc(Cc2nnn[n-]2)no1 95252218 697629968 /nfs/dbraw/zinc/62/99/68/697629968.db2.gz HBSOHRUMEXXMJY-UHFFFAOYSA-N -1 3 151.129 -0.222 50 0 ABAAHM O=c1ccnc(N2CCOCC2)[n-]1 1281305 132179478 /nfs/dbraw/zinc/17/94/78/132179478.db2.gz KWNBVCKOPJXOIC-UHFFFAOYSA-N -1 3 181.195 -0.394 50 0 in-vitro ABAAHM Cc1cc(=O)[n-]c(N2CCNCC2)n1 5625824 132181032 /nfs/dbraw/zinc/18/10/32/132181032.db2.gz HMAVWOFXKXDEEZ-UHFFFAOYSA-N -1 3 194.238 -0.512 50 0 ABAAHM O=c1ccnc(N2CCNCC2)[n-]1 5762788 132181339 /nfs/dbraw/zinc/18/13/39/132181339.db2.gz IJVBGXJBSYJQQE-UHFFFAOYSA-N -1 3 180.211 -0.821 50 0 ABAAHM Nc1cc(=O)[n-]c(N2CCOCC2)n1 8017842 132181640 /nfs/dbraw/zinc/18/16/40/132181640.db2.gz JJFFKGGLLRRJCL-UHFFFAOYSA-N -1 3 196.210 -0.811 50 0 in-vitro ABAAHM Nc1nc(N2CCOCC2)cc(=O)[n-]1 18254527 132183804 /nfs/dbraw/zinc/18/38/04/132183804.db2.gz HRJPJKYVYIRMPZ-UHFFFAOYSA-N -1 3 196.210 -0.811 50 0 ABAAHM Cc1cc(=O)[n-]c(N2CCOCC2)n1 18056104 132183910 /nfs/dbraw/zinc/18/39/10/132183910.db2.gz PVVUPAOPPVSPAB-UHFFFAOYSA-N -1 3 195.222 -0.085 50 0 ABAAHM C[C@H](F)[C@H](N)C(=O)[O-] 1556411 342947014 /nfs/dbraw/zinc/94/70/14/342947014.db2.gz HJVQOHDATXHIJL-HRFVKAFMSA-N -1 3 121.111 -0.244 50 0 in-vitro ABAAHM C[C@H](F)[C@@H](N)C(=O)[O-] 1556413 342947052 /nfs/dbraw/zinc/94/70/52/342947052.db2.gz HJVQOHDATXHIJL-STHAYSLISA-N -1 3 121.111 -0.244 50 0 in-vitro ABAAHM Cc1nnc(NCCN(C)C)[n-]c1=O 5687110 343006754 /nfs/dbraw/zinc/00/67/54/343006754.db2.gz HETMATWGFLRXKJ-UHFFFAOYSA-N -1 3 197.242 -0.553 50 0 ABAAHM C[C@H]1Nc2nc(N)[n-]c(=O)c2N[C@@H]1C 8618569 343019003 /nfs/dbraw/zinc/01/90/03/343019003.db2.gz ARHXUJTYUBUXBB-QWWZWVQMSA-N -1 3 195.226 -0.034 50 0 in-vitro ABAAHM Cc1cc(=O)[n-]c(N)n1 8603298 343019020 /nfs/dbraw/zinc/01/90/20/343019020.db2.gz KWXIPEYKZKIAKR-UHFFFAOYSA-N -1 3 125.131 -0.339 50 0 in-vitro ABAAHM Cc1cc(=O)[n-]c(NCCCO)n1 8767572 343021140 /nfs/dbraw/zinc/02/11/40/343021140.db2.gz YAYNQCVSPQCVIV-UHFFFAOYSA-N -1 3 183.211 -0.127 50 0 ABAAHM Cc1nc2[nH]cnc2c(=O)[n-]1 14982924 343040656 /nfs/dbraw/zinc/04/06/56/343040656.db2.gz JXLWCABYHOMQHE-UHFFFAOYSA-N -1 3 150.141 -0.045 50 0 ABAAHM Cc1ncc(CC(N)=O)c(=O)[n-]1 17111345 343045894 /nfs/dbraw/zinc/04/58/94/343045894.db2.gz MNGLBIDUZMKABZ-UHFFFAOYSA-N -1 3 167.168 -0.894 50 0 ABAAHM CN(C)C[P@](=O)([O-])CN(C)C=O 19996272 343065914 /nfs/dbraw/zinc/06/59/14/343065914.db2.gz YCLVOFMZUPLMAA-UHFFFAOYSA-N -1 3 194.171 -0.178 50 0 ABAAHM Cc1ncc2c(=O)[n-]c(=O)n(C)c2n1 21729387 343075655 /nfs/dbraw/zinc/07/56/55/343075655.db2.gz QTDKWGPEXSIHDE-UHFFFAOYSA-N -1 3 192.178 -0.675 50 0 ABAAHM CN1CCN(C)[C@H](CC(=O)[O-])C1 22586848 343081948 /nfs/dbraw/zinc/08/19/48/343081948.db2.gz KOKQHWWFKGJYCZ-SSDOTTSWSA-N -1 3 172.228 -0.293 50 0 ABAAHM CC(C)OC[C@H](N)C(=O)[O-] 32191165 343100667 /nfs/dbraw/zinc/10/06/67/343100667.db2.gz RWPNRIDPFQODSJ-YFKPBYRVSA-N -1 3 147.174 -0.177 50 0 in-vitro ABAAHM CCCCO[C@H]1NC(=O)[N-]C1=O 34310504 343116397 /nfs/dbraw/zinc/11/63/97/343116397.db2.gz WGPCENSZJMNIQD-ZCFIWIBFSA-N -1 3 172.184 -0.031 50 0 ABAAHM Cc1nn(C)c([O-])cc1=O 35287401 343131920 /nfs/dbraw/zinc/13/19/20/343131920.db2.gz KYKZWYYOWMTZNJ-UHFFFAOYSA-N -1 3 140.142 -0.206 50 0 in-vitro ABAAHM Cc1nn(C)c(=O)cc1[O-] 35287401 343131921 /nfs/dbraw/zinc/13/19/21/343131921.db2.gz KYKZWYYOWMTZNJ-UHFFFAOYSA-N -1 3 140.142 -0.206 50 0 in-vitro ABAAHM CNc1nc([O-])cs1 39134646 343203854 /nfs/dbraw/zinc/20/38/54/343203854.db2.gz DDHGVUYPMIUDTI-UHFFFAOYSA-N -1 3 130.172 -0.165 50 0 in-vitro ABAAHM CC1(C)CN[C@@H](C(=O)[O-])CO1 44138058 343261475 /nfs/dbraw/zinc/26/14/75/343261475.db2.gz GNGXTWQIBWAVCJ-RXMQYKEDSA-N -1 3 159.185 -0.162 50 0 in-vitro ABAAHM CN1CCc2nc(N)[n-]c(=O)c2C1 49474141 343275789 /nfs/dbraw/zinc/27/57/89/343275789.db2.gz MAXFQSGEUNVUJP-UHFFFAOYSA-N -1 3 180.211 -0.660 50 0 ABAAHM CNC(=O)c1cnc(C)[n-]c1=O 57218558 343336774 /nfs/dbraw/zinc/33/67/74/343336774.db2.gz CLUYKDHIMYCZND-UHFFFAOYSA-N -1 3 167.168 -0.562 50 0 in-vitro ABAAHM O=C1[N-]C(=O)[C@]2(CCCOC2)N1 70014702 343466604 /nfs/dbraw/zinc/46/66/04/343466604.db2.gz IRPHDQIHTXMWNA-SSDOTTSWSA-N -1 3 170.168 -0.625 50 0 ABAAHM CC[C@](C)(N)c1nc(N)cc(=O)[n-]1 75128416 343576029 /nfs/dbraw/zinc/57/60/29/343576029.db2.gz NLYNWAHEDQEILL-QMMMGPOBSA-N -1 3 182.227 -0.064 50 0 ABAAHM CC[C@@](C)(N)c1nc(N)cc(=O)[n-]1 75128419 343576046 /nfs/dbraw/zinc/57/60/46/343576046.db2.gz NLYNWAHEDQEILL-MRVPVSSYSA-N -1 3 182.227 -0.064 50 0 ABAAHM N[C@@H](C(=O)[O-])[C@@H]1CCCCO1 84226415 343632727 /nfs/dbraw/zinc/63/27/27/343632727.db2.gz PDUNXALRJLMKMJ-NTSWFWBYSA-N -1 3 159.185 -0.033 50 0 ABAAHM CC1(C)OCCN[C@@H]1C(=O)[O-] 84308076 343633513 /nfs/dbraw/zinc/63/35/13/343633513.db2.gz SZVFQKYFQCDZMY-RXMQYKEDSA-N -1 3 159.185 -0.162 50 0 ABAAHM C[C@H]1CN2CCN1C[C@@H]2C(=O)[O-] 90225681 343675186 /nfs/dbraw/zinc/67/51/86/343675186.db2.gz XTSUQONFOCEDPZ-NKWVEPMBSA-N -1 3 170.212 -0.541 50 0 in-vitro ABAAHM Cc1[n-][nH]c(=O)c1CN 100285963 343714789 /nfs/dbraw/zinc/71/47/89/343714789.db2.gz SLRAMJQVDAKORR-BYPYZUCNSA-N -1 3 127.147 -0.933 50 0 ABAAHM CC(=O)n1ccc(=O)[n-]1 115961954 343767795 /nfs/dbraw/zinc/76/77/95/343767795.db2.gz QAYRLKNRVJVHDK-UHFFFAOYSA-N -1 3 126.115 -0.164 50 0 ABAAHM CC(=O)CS(=O)(=O)c1nnc[n-]1 20103681 166246008 /nfs/dbraw/zinc/24/60/08/166246008.db2.gz OYFHIRZWLFAYKB-UHFFFAOYSA-N -1 3 189.196 -0.833 50 0 ABAAHM CC(=O)Cn1cnc2c(=O)[n-]nnc21 5799106 166250078 /nfs/dbraw/zinc/25/00/78/166250078.db2.gz QZUJDFTYNTVCJF-UHFFFAOYSA-N -1 3 193.166 -0.484 50 0 ABAAHM CC(=O)N1CCc2c(nc[n-]c2=O)C1 98210295 166264593 /nfs/dbraw/zinc/26/45/93/166264593.db2.gz MJBLEBUIYYUFGR-UHFFFAOYSA-N -1 3 193.206 -0.326 50 0 in-vitro ABAAHM CC(=O)[N-]C(=O)c1cnccn1 5855501 166268319 /nfs/dbraw/zinc/26/83/19/166268319.db2.gz IANHBWVGXBMRAW-UHFFFAOYSA-N -1 3 165.152 -0.247 50 0 ABAAHM CC(=O)NCSC[C@H](N)C(=O)[O-] 1806064 166275806 /nfs/dbraw/zinc/27/58/06/166275806.db2.gz QFQYGJMNIDGZSG-YFKPBYRVSA-N -1 3 192.240 -0.775 50 0 biogenic,in-vitro ABAAHM CC(=O)NCSC[C@@H](N)C(=O)[O-] 1873116 166276234 /nfs/dbraw/zinc/27/62/34/166276234.db2.gz QFQYGJMNIDGZSG-RXMQYKEDSA-N -1 3 192.240 -0.775 50 0 in-vitro ABAAHM CC(=O)[N-]c1nnnn1C 1236236 166285951 /nfs/dbraw/zinc/28/59/51/166285951.db2.gz DHTLDKJFDNEKCV-UHFFFAOYSA-N -1 3 141.134 -0.832 50 0 ABAAHM CC(=O)O[C@H](C)[C@H](N)C(=O)[O-] 2556509 166293200 /nfs/dbraw/zinc/29/32/00/166293200.db2.gz GOVSRIMJZNIFHS-WUJLRWPWSA-N -1 3 161.157 -0.650 50 0 in-vitro ABAAHM CC(=O)c1c(C)[nH]c(=O)[n-]c1=O 4218720 166314988 /nfs/dbraw/zinc/31/49/88/166314988.db2.gz YVGRMDHVDOHDAF-UHFFFAOYSA-N -1 3 168.152 -0.426 50 0 in-vitro ABAAHM CC(=O)c1cc(=O)[n-]c(=O)[nH]1 1679940 166316838 /nfs/dbraw/zinc/31/68/38/166316838.db2.gz CKJBKWWHBKLNPB-UHFFFAOYSA-N -1 3 154.125 -0.734 50 0 ABAAHM CC(=O)c1c[nH]c(=O)[n-]c1=O 2517158 166317501 /nfs/dbraw/zinc/31/75/01/166317501.db2.gz YNYDWEIQSDFDLK-UHFFFAOYSA-N -1 3 154.125 -0.734 50 0 biogenic,in-vitro ABAAHM CC(C)(C)[C@@H](O)[C@H](N)C(=O)[O-] 405901 166376033 /nfs/dbraw/zinc/37/60/33/166376033.db2.gz DREONSBNBZFXLW-WHFBIAKZSA-N -1 3 161.201 -0.195 50 0 in-vitro ABAAHM CC(C)(C)[C@@H](O)[C@@H](N)C(=O)[O-] 8575938 166377232 /nfs/dbraw/zinc/37/72/32/166377232.db2.gz DREONSBNBZFXLW-UHNVWZDZSA-N -1 3 161.201 -0.195 50 0 ABAAHM CC(C)(C)[C@H](O)[C@@H](N)C(=O)[O-] 8575937 166378075 /nfs/dbraw/zinc/37/80/75/166378075.db2.gz DREONSBNBZFXLW-RFZPGFLSSA-N -1 3 161.201 -0.195 50 0 ABAAHM CC(C)(C)[C@H](O)[C@H](N)C(=O)[O-] 8575936 166379891 /nfs/dbraw/zinc/37/98/91/166379891.db2.gz DREONSBNBZFXLW-CRCLSJGQSA-N -1 3 161.201 -0.195 50 0 ABAAHM CC(C)(CO)Nc1c[nH]c(=O)[n-]c1=O 1431737 166395797 /nfs/dbraw/zinc/39/57/97/166395797.db2.gz AYUIKIGCPDSULP-UHFFFAOYSA-N -1 3 199.210 -0.754 50 0 ABAAHM CC(C)(N)C(=O)NC(C)(C)C(=O)[O-] 32211233 166398366 /nfs/dbraw/zinc/39/83/66/166398366.db2.gz NRMLUZKYISNRAH-UHFFFAOYSA-N -1 3 188.227 -0.297 50 0 in-vitro ABAAHM CC(C)C[C@@H](N)C(=O)NCC(=O)[O-] 1708206 166487388 /nfs/dbraw/zinc/48/73/88/166487388.db2.gz LESXFEZIFXFIQR-ZCFIWIBFSA-N -1 3 188.227 -0.439 50 0 endogenous,in-man ABAAHM CC(C)[C@@H](N)C(=O)N[C@H](C)C(=O)[O-] 1578620 166576554 /nfs/dbraw/zinc/57/65/54/166576554.db2.gz HSRXSKHRSXRCFC-PHDIDXHHSA-N -1 3 188.227 -0.441 50 0 endogenous,in-man ABAAHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)[O-] 1575505 166609732 /nfs/dbraw/zinc/60/97/32/166609732.db2.gz LIWMQSWFLXEGMA-WDSKDSINSA-N -1 3 188.227 -0.441 50 0 endogenous,in-man ABAAHM CC1(C)NC(NC#N)=N[P@@]1(=O)[O-] 5563814 166694755 /nfs/dbraw/zinc/69/47/55/166694755.db2.gz SIKRWMNGHFDGTJ-UHFFFAOYSA-N -1 3 188.127 -0.062 50 0 ABAAHM CCCC[S@@](=O)C[C@H](N)C(=O)[O-] 13380466 166930789 /nfs/dbraw/zinc/93/07/89/166930789.db2.gz CBFHOPPJBYHALQ-QTTZVWFDSA-N -1 3 193.268 -0.053 50 0 ABAAHM CCCOC(=O)c1nnc(N)[n-]1 5597491 167011321 /nfs/dbraw/zinc/01/13/21/167011321.db2.gz OUCSWPNQDCEJPA-UHFFFAOYSA-N -1 3 170.172 -0.046 50 0 ABAAHM CCCOC(=O)c1n[n-]c(N)n1 5597491 167011326 /nfs/dbraw/zinc/01/13/26/167011326.db2.gz OUCSWPNQDCEJPA-UHFFFAOYSA-N -1 3 170.172 -0.046 50 0 ABAAHM CCCOC(=O)c1nc(N)n[n-]1 5597491 167011329 /nfs/dbraw/zinc/01/13/29/167011329.db2.gz OUCSWPNQDCEJPA-UHFFFAOYSA-N -1 3 170.172 -0.046 50 0 ABAAHM CCC[C@@H](NC(=O)CN)C(=O)[O-] 1707739 167046525 /nfs/dbraw/zinc/04/65/25/167046525.db2.gz JXIQKLAZYWZTRA-RXMQYKEDSA-N -1 3 174.200 -0.685 50 0 biogenic,in-vitro ABAAHM CCC[C@@H](NC(=O)[C@@H](C)N)C(=O)[O-] 1575559 167047410 /nfs/dbraw/zinc/04/74/10/167047410.db2.gz AIPOPRCRQHBMLB-PHDIDXHHSA-N -1 3 188.227 -0.297 50 0 biogenic,in-vitro ABAAHM CCC[C@@H](NC(=O)[C@H](C)N)C(=O)[O-] 1575561 167048599 /nfs/dbraw/zinc/04/85/99/167048599.db2.gz AIPOPRCRQHBMLB-NTSWFWBYSA-N -1 3 188.227 -0.297 50 0 biogenic,in-vitro ABAAHM CCC[C@@H](O)[C@@H](N)C(=O)[O-] 1742246 167050250 /nfs/dbraw/zinc/05/02/50/167050250.db2.gz ONTYPWROJNTIRE-RFZPGFLSSA-N -1 3 147.174 -0.441 50 0 in-vitro ABAAHM CCC[C@@H](O)[C@H](N)C(=O)[O-] 1742240 167051338 /nfs/dbraw/zinc/05/13/38/167051338.db2.gz ONTYPWROJNTIRE-UHNVWZDZSA-N -1 3 147.174 -0.441 50 0 in-vitro ABAAHM CCC[C@@H]1NC(=O)[N-]C1=O 2169631 167055801 /nfs/dbraw/zinc/05/58/01/167055801.db2.gz BIFASJFFCIDWDC-BYPYZUCNSA-N -1 3 142.158 -0.006 50 0 in-vitro ABAAHM CCC[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] 1575558 167080931 /nfs/dbraw/zinc/08/09/31/167080931.db2.gz AIPOPRCRQHBMLB-RITPCOANSA-N -1 3 188.227 -0.297 50 0 biogenic,in-vitro ABAAHM CCC[C@H](NC(=O)CN)C(=O)[O-] 2035146 167081320 /nfs/dbraw/zinc/08/13/20/167081320.db2.gz JXIQKLAZYWZTRA-YFKPBYRVSA-N -1 3 174.200 -0.685 50 0 biogenic,in-vitro ABAAHM CCC[C@H](NC(=O)[C@H](C)N)C(=O)[O-] 1575560 167082993 /nfs/dbraw/zinc/08/29/93/167082993.db2.gz AIPOPRCRQHBMLB-WDSKDSINSA-N -1 3 188.227 -0.297 50 0 biogenic,in-vitro ABAAHM CCC[C@H](O)[C@H](N)C(=O)[O-] 1742238 167084360 /nfs/dbraw/zinc/08/43/60/167084360.db2.gz ONTYPWROJNTIRE-WHFBIAKZSA-N -1 3 147.174 -0.441 50 0 in-vitro ABAAHM CCC[C@H](O)[C@@H](N)C(=O)[O-] 1742243 167085427 /nfs/dbraw/zinc/08/54/27/167085427.db2.gz ONTYPWROJNTIRE-CRCLSJGQSA-N -1 3 147.174 -0.441 50 0 in-vitro ABAAHM CCC[C@H]1NC(=O)[N-]C1=O 2169633 167091299 /nfs/dbraw/zinc/09/12/99/167091299.db2.gz BIFASJFFCIDWDC-SCSAIBSYSA-N -1 3 142.158 -0.006 50 0 in-vitro ABAAHM CCC[S@](=O)C[C@H](N)C(=O)[O-] 5543434 167095457 /nfs/dbraw/zinc/09/54/57/167095457.db2.gz JZKMSAGUCSIIAH-ULHQUTTKSA-N -1 3 179.241 -0.443 50 0 endogenous,in-man ABAAHM CCC[S@@](=O)C[C@H](N)C(=O)[O-] 5543431 167096286 /nfs/dbraw/zinc/09/62/86/167096286.db2.gz JZKMSAGUCSIIAH-DYEAUMGKSA-N -1 3 179.241 -0.443 50 0 endogenous,in-man ABAAHM CCN1CCN(CC(=O)[O-])CC1 19735657 167213247 /nfs/dbraw/zinc/21/32/47/167213247.db2.gz WUEHSFSWKSCHCK-UHFFFAOYSA-N -1 3 172.228 -0.292 50 0 in-vitro ABAAHM CCNC(=O)SC[C@H](N)C(=O)[O-] 2573509 167247674 /nfs/dbraw/zinc/24/76/74/167247674.db2.gz FDEOPFSXGJBPRR-BYPYZUCNSA-N -1 3 192.240 -0.139 50 0 ABAAHM CCNC(=O)c1c[n-]nn1 70190771 167254904 /nfs/dbraw/zinc/25/49/04/167254904.db2.gz VTJBQJOBKLNCDW-UHFFFAOYSA-N -1 3 140.146 -0.446 50 0 in-vitro ABAAHM CCNC(=O)c1cnn[n-]1 70190771 167254906 /nfs/dbraw/zinc/25/49/06/167254906.db2.gz VTJBQJOBKLNCDW-UHFFFAOYSA-N -1 3 140.146 -0.446 50 0 in-vitro ABAAHM CCNC(=O)c1cn[n-]n1 70190771 167254907 /nfs/dbraw/zinc/25/49/07/167254907.db2.gz VTJBQJOBKLNCDW-UHFFFAOYSA-N -1 3 140.146 -0.446 50 0 in-vitro ABAAHM CCNc1cc(=O)[n-]c(N)n1 15767264 167306142 /nfs/dbraw/zinc/30/61/42/167306142.db2.gz OYJHYDNQKBXDFD-UHFFFAOYSA-N -1 3 154.173 -0.216 50 0 ABAAHM CCOC(=O)C[C@H](N)C(=O)[O-] 4557436 167337011 /nfs/dbraw/zinc/33/70/11/167337011.db2.gz KALSWOYBXAHEKF-BYPYZUCNSA-N -1 3 161.157 -0.649 50 0 ABAAHM CCOC(=O)Cc1cnc[n-]c1=O 40546520 167339987 /nfs/dbraw/zinc/33/99/87/167339987.db2.gz LBOPQWUXCIRYIU-UHFFFAOYSA-N -1 3 182.179 -0.125 50 0 in-vitro ABAAHM CCOC([O-])=NC(N)=O 1555401 167342543 /nfs/dbraw/zinc/34/25/43/167342543.db2.gz PIHPSKJRLDSJPX-UHFFFAOYSA-N -1 3 132.119 -0.189 50 0 ABAAHM CCOC(=O)N=C(N)[O-] 1555401 167342545 /nfs/dbraw/zinc/34/25/45/167342545.db2.gz PIHPSKJRLDSJPX-UHFFFAOYSA-N -1 3 132.119 -0.189 50 0 ABAAHM CCOC(=O)[N-]C(N)=O 1555401 167342547 /nfs/dbraw/zinc/34/25/47/167342547.db2.gz PIHPSKJRLDSJPX-UHFFFAOYSA-N -1 3 132.119 -0.189 50 0 ABAAHM CCOC(=O)c1c[n-][nH]c1=O 100475695 167351926 /nfs/dbraw/zinc/35/19/26/167351926.db2.gz FTVCASSWGUDZNM-SCSAIBSYSA-N -1 3 156.141 -0.719 50 0 ABAAHM CCOC(=O)C1=C([O-])COC1 85223873 167353790 /nfs/dbraw/zinc/35/37/90/167353790.db2.gz BNXOKRMYIMMSKY-RXMQYKEDSA-N -1 3 158.153 -0.235 50 0 in-vitro ABAAHM CCOC(=O)[C@@H]1CCS(=O)(=O)[N-]1 16697900 167355173 /nfs/dbraw/zinc/35/51/73/167355173.db2.gz DOQNCFXSMXIUGB-YFKPBYRVSA-N -1 3 193.224 -0.759 50 0 in-vitro ABAAHM CCOC(=O)[C@@]1(C)NC(=O)[N-]C1=O 6655824 167356035 /nfs/dbraw/zinc/35/60/35/167356035.db2.gz GWFSZBDZZNQAHY-ZETCQYMHSA-N -1 3 186.167 -0.852 50 0 ABAAHM CCOC(=O)[C@H]1CCS(=O)(=O)[N-]1 16697902 167361055 /nfs/dbraw/zinc/36/10/55/167361055.db2.gz DOQNCFXSMXIUGB-RXMQYKEDSA-N -1 3 193.224 -0.759 50 0 in-vitro ABAAHM CCOC(=O)c1c[n-][nH]c1=O 100475697 167361131 /nfs/dbraw/zinc/36/11/31/167361131.db2.gz FTVCASSWGUDZNM-BYPYZUCNSA-N -1 3 156.141 -0.719 50 0 ABAAHM CCOC(=O)C1=C([O-])COC1 85223876 167363229 /nfs/dbraw/zinc/36/32/29/167363229.db2.gz BNXOKRMYIMMSKY-YFKPBYRVSA-N -1 3 158.153 -0.235 50 0 in-vitro ABAAHM CCOC(=O)[C@]1(C)NC(=O)[N-]C1=O 2518833 167366384 /nfs/dbraw/zinc/36/63/84/167366384.db2.gz GWFSZBDZZNQAHY-SSDOTTSWSA-N -1 3 186.167 -0.852 50 0 ABAAHM CCOC(=O)c1c[nH]c(=O)[n-]c1=O 156809 167366988 /nfs/dbraw/zinc/36/69/88/167366988.db2.gz MKNYHTGOVKPZMU-UHFFFAOYSA-N -1 3 184.151 -0.760 50 0 in-vitro ABAAHM CCOC(=O)c1cc(=O)[n-]cn1 21982432 167369973 /nfs/dbraw/zinc/36/99/73/167369973.db2.gz RDEDWQDJPRDEBZ-UHFFFAOYSA-N -1 3 168.152 -0.053 50 0 in-vitro ABAAHM CCOC(=O)c1c[n-]nc1C(N)=O 34260497 167373648 /nfs/dbraw/zinc/37/36/48/167373648.db2.gz XSQVOEBNOQUEEM-UHFFFAOYSA-N -1 3 183.167 -0.315 50 0 ABAAHM CCOC(=O)c1cn[n-]c1C(N)=O 34260497 167373649 /nfs/dbraw/zinc/37/36/49/167373649.db2.gz XSQVOEBNOQUEEM-UHFFFAOYSA-N -1 3 183.167 -0.315 50 0 ABAAHM CCOC(=O)c1cnc[n-]c1=O 17003049 167374225 /nfs/dbraw/zinc/37/42/25/167374225.db2.gz PLMIZYMXBHSARX-UHFFFAOYSA-N -1 3 168.152 -0.053 50 0 in-vitro ABAAHM CCOC(=O)c1cnn[n-]1 33943379 167375099 /nfs/dbraw/zinc/37/50/99/167375099.db2.gz BMGCDMZWMQQHMI-UHFFFAOYSA-N -1 3 141.130 -0.019 50 0 ABAAHM CCOC(=O)c1c[n-]nn1 33943379 167375102 /nfs/dbraw/zinc/37/51/02/167375102.db2.gz BMGCDMZWMQQHMI-UHFFFAOYSA-N -1 3 141.130 -0.019 50 0 ABAAHM CCOC(=O)c1nnc(N)[n-]1 18168376 167375640 /nfs/dbraw/zinc/37/56/40/167375640.db2.gz MLVNUTAJXZZPCJ-UHFFFAOYSA-N -1 3 156.145 -0.436 50 0 in-vitro ABAAHM CCOC(=O)c1n[n-]c(N)n1 18168376 167375643 /nfs/dbraw/zinc/37/56/43/167375643.db2.gz MLVNUTAJXZZPCJ-UHFFFAOYSA-N -1 3 156.145 -0.436 50 0 in-vitro ABAAHM CCOC(=O)c1nc(N)n[n-]1 18168376 167375647 /nfs/dbraw/zinc/37/56/47/167375647.db2.gz MLVNUTAJXZZPCJ-UHFFFAOYSA-N -1 3 156.145 -0.436 50 0 in-vitro ABAAHM CCOC(=O)c1nnc[n-]1 5575597 167377214 /nfs/dbraw/zinc/37/72/14/167377214.db2.gz DHZYWCBUDKTLGD-UHFFFAOYSA-N -1 3 141.130 -0.019 50 0 in-vitro ABAAHM CCOC(=O)c1ncn[n-]1 5575597 167377216 /nfs/dbraw/zinc/37/72/16/167377216.db2.gz DHZYWCBUDKTLGD-UHFFFAOYSA-N -1 3 141.130 -0.019 50 0 in-vitro ABAAHM CCOC(=O)c1nc[n-]n1 5575597 167377218 /nfs/dbraw/zinc/37/72/18/167377218.db2.gz DHZYWCBUDKTLGD-UHFFFAOYSA-N -1 3 141.130 -0.019 50 0 in-vitro ABAAHM CCOC1(C(=O)[O-])CNC1 169805926 167379471 /nfs/dbraw/zinc/37/94/71/167379471.db2.gz RLENEUIXGITAMT-UHFFFAOYSA-N -1 3 145.158 -0.551 50 0 ABAAHM CCOC(OCC)[C@H](N)C(=O)[O-] 1747081 167381253 /nfs/dbraw/zinc/38/12/53/167381253.db2.gz SMOZTBWWVOUSOG-RXMQYKEDSA-N -1 3 177.200 -0.203 50 0 ABAAHM CCOC(OCC)[C@@H](N)C(=O)[O-] 2042206 167381344 /nfs/dbraw/zinc/38/13/44/167381344.db2.gz SMOZTBWWVOUSOG-YFKPBYRVSA-N -1 3 177.200 -0.203 50 0 ABAAHM CCOC1CC2(C1)NC(=O)[N-]C2=O 96300496 167382385 /nfs/dbraw/zinc/38/23/85/167382385.db2.gz UUTFCUXNPQRESM-UHFFFAOYSA-N -1 3 184.195 -0.237 50 0 in-vitro ABAAHM CCOC[C@@H](N)C(=O)[O-] 13545970 167397969 /nfs/dbraw/zinc/39/79/69/167397969.db2.gz AFGCRUGTZPDWSF-SCSAIBSYSA-N -1 3 133.147 -0.565 50 0 in-vitro ABAAHM CCn1cc(S(=O)(=O)[N-]N)cn1 4291281 167803943 /nfs/dbraw/zinc/80/39/43/167803943.db2.gz JDSJUABNHKQFFM-UHFFFAOYSA-N -1 3 190.228 -0.945 50 0 ABAAHM CNCc1n[nH]c(=O)[n-]1 19737042 168023506 /nfs/dbraw/zinc/02/35/06/168023506.db2.gz CGGFZXBCOXWUMI-UHFFFAOYSA-N -1 3 128.135 -0.770 50 0 in-vitro ABAAHM C[N-]S(=O)(=O)C(F)F 20082724 168026482 /nfs/dbraw/zinc/02/64/82/168026482.db2.gz RGTUKHBIFAVALX-UHFFFAOYSA-N -1 3 145.130 -0.242 50 0 ABAAHM C[N-]S(=O)(=O)c1c[nH]cn1 68591937 168028870 /nfs/dbraw/zinc/02/88/70/168028870.db2.gz OQUFDFYYYYSGLJ-UHFFFAOYSA-N -1 3 161.186 -0.682 50 0 ABAAHM CN[C@@H](C(=O)[O-])c1cnn(C)c1 37180367 168029828 /nfs/dbraw/zinc/02/98/28/168029828.db2.gz ONKSKYWQWGZOIN-ZCFIWIBFSA-N -1 3 169.184 -0.235 50 0 biogenic ABAAHM CN[C@H](C(=O)[O-])c1cnn(C)c1 37180365 168046518 /nfs/dbraw/zinc/04/65/18/168046518.db2.gz ONKSKYWQWGZOIN-LURJTMIESA-N -1 3 169.184 -0.235 50 0 biogenic ABAAHM CNc1c[nH]c(=O)[n-]c1=O 1574286 168063565 /nfs/dbraw/zinc/06/35/65/168063565.db2.gz DYRPKHXNULRIQL-UHFFFAOYSA-N -1 3 141.130 -0.895 50 0 ABAAHM CNc1cc(=O)[n-]c(=O)[nH]1 1569825 168063773 /nfs/dbraw/zinc/06/37/73/168063773.db2.gz ISUVRRPGXQIRDM-UHFFFAOYSA-N -1 3 141.130 -0.895 50 0 in-vitro ABAAHM CNc1nccc(=O)[n-]1 34369843 168072170 /nfs/dbraw/zinc/07/21/70/168072170.db2.gz VOKFHTZUOARWFE-UHFFFAOYSA-N -1 3 125.131 -0.188 50 0 ABAAHM COC(=O)Cc1cc(=O)[n-]c(C)n1 2529785 168096317 /nfs/dbraw/zinc/09/63/17/168096317.db2.gz CBYVPWZIMOUYSW-UHFFFAOYSA-N -1 3 182.179 -0.206 50 0 ABAAHM COC(=O)Cc1c(C)nc(N)[n-]c1=O 487634 168096712 /nfs/dbraw/zinc/09/67/12/168096712.db2.gz FMZPNXDUADVAFG-UHFFFAOYSA-N -1 3 197.194 -0.624 50 0 biogenic ABAAHM COC(=O)Cc1cc(=O)[n-]c(N)n1 401664 168096880 /nfs/dbraw/zinc/09/68/80/168096880.db2.gz BQKKDFSYRPCJOS-UHFFFAOYSA-N -1 3 183.167 -0.932 50 0 ABAAHM COC(=O)Cc1cc(=O)[n-]cn1 45956679 168097199 /nfs/dbraw/zinc/09/71/99/168097199.db2.gz PRTHLWLYSNATDP-UHFFFAOYSA-N -1 3 168.152 -0.515 50 0 ABAAHM COC(=O)Cc1cnn[n-]1 26507098 168097782 /nfs/dbraw/zinc/09/77/82/168097782.db2.gz UEDZYAFQOOJYCC-UHFFFAOYSA-N -1 3 141.130 -0.480 50 0 ABAAHM COC(=O)Cc1c[n-]nn1 26507098 168097785 /nfs/dbraw/zinc/09/77/85/168097785.db2.gz UEDZYAFQOOJYCC-UHFFFAOYSA-N -1 3 141.130 -0.480 50 0 ABAAHM COC(=O)Cc1cn[n-]n1 26507098 168097787 /nfs/dbraw/zinc/09/77/87/168097787.db2.gz UEDZYAFQOOJYCC-UHFFFAOYSA-N -1 3 141.130 -0.480 50 0 ABAAHM COC(=O)Cc1cnc(N)[n-]c1=O 14988602 168098320 /nfs/dbraw/zinc/09/83/20/168098320.db2.gz SMIHXOOEXLRWJX-UHFFFAOYSA-N -1 3 183.167 -0.932 50 0 ABAAHM COC([O-])=NC(N)=O 900515 168101739 /nfs/dbraw/zinc/10/17/39/168101739.db2.gz ICYIIEFSHYSYRV-UHFFFAOYSA-N -1 3 118.092 -0.579 50 0 in-vitro ABAAHM COC(=O)N=C(N)[O-] 900515 168101742 /nfs/dbraw/zinc/10/17/42/168101742.db2.gz ICYIIEFSHYSYRV-UHFFFAOYSA-N -1 3 118.092 -0.579 50 0 in-vitro ABAAHM COC(=O)[N-]C(N)=O 900515 168101744 /nfs/dbraw/zinc/10/17/44/168101744.db2.gz ICYIIEFSHYSYRV-UHFFFAOYSA-N -1 3 118.092 -0.579 50 0 in-vitro ABAAHM COC(=O)[C@H](C)Oc1ccc(=O)[n-]n1 4815863 168117670 /nfs/dbraw/zinc/11/76/70/168117670.db2.gz HYLUAVHBBUQJHM-YFKPBYRVSA-N -1 3 198.178 -0.290 50 0 ABAAHM COC(=O)c1cc(=O)[n-]n1C 1735006 168125953 /nfs/dbraw/zinc/12/59/53/168125953.db2.gz IYAQFZAPKKWPNU-UHFFFAOYSA-N -1 3 156.141 -0.500 50 0 in-vitro ABAAHM COC(=O)c1cc(=O)[n-]c(C)n1 15773062 168126265 /nfs/dbraw/zinc/12/62/65/168126265.db2.gz CPLVELXMGCYDLH-UHFFFAOYSA-N -1 3 168.152 -0.135 50 0 ABAAHM COC(=O)c1cc(=O)[n-]c(N)n1 18152519 168126517 /nfs/dbraw/zinc/12/65/17/168126517.db2.gz DRHLMNDFBCJNGA-UHFFFAOYSA-N -1 3 169.140 -0.861 50 0 ABAAHM COC(=O)c1c([O-])cc(=O)[nH]c1N 8730378 168127037 /nfs/dbraw/zinc/12/70/37/168127037.db2.gz PYZCBWRPNDZMEJ-UHFFFAOYSA-N -1 3 184.151 -0.551 50 0 ABAAHM COC(=O)c1cc(C)nc(=O)[n-]1 13469818 168127532 /nfs/dbraw/zinc/12/75/32/168127532.db2.gz XRXYTRBZKWTFID-UHFFFAOYSA-N -1 3 168.152 -0.135 50 0 in-vitro ABAAHM COC(=O)c1cc(=O)[n-]cn1 4715089 168127558 /nfs/dbraw/zinc/12/75/58/168127558.db2.gz NRASTPGFHWCZFA-UHFFFAOYSA-N -1 3 154.125 -0.444 50 0 in-vitro ABAAHM COC(=O)c1ccnc(=O)[n-]1 331877 168130592 /nfs/dbraw/zinc/13/05/92/168130592.db2.gz BJFHABUKRPPLGH-UHFFFAOYSA-N -1 3 154.125 -0.444 50 0 ABAAHM COC(=O)c1cncc(=O)[n-]1 32249831 168135515 /nfs/dbraw/zinc/13/55/15/168135515.db2.gz ANVMLKSUJLMCCW-UHFFFAOYSA-N -1 3 154.125 -0.444 50 0 ABAAHM COC(=O)c1cnc[n-]c1=O 15021901 168135824 /nfs/dbraw/zinc/13/58/24/168135824.db2.gz KFWOVXLWAGKILN-UHFFFAOYSA-N -1 3 154.125 -0.444 50 0 in-vitro ABAAHM COC(=O)c1cn(C)c(=O)cc1[O-] 96034673 168135831 /nfs/dbraw/zinc/13/58/31/168135831.db2.gz SFMWGBBONPTXJY-UHFFFAOYSA-N -1 3 183.163 -0.123 50 0 ABAAHM COC(=O)c1cnn[n-]1 16052238 168136258 /nfs/dbraw/zinc/13/62/58/168136258.db2.gz FZXQUCUWEZQIHL-UHFFFAOYSA-N -1 3 127.103 -0.409 50 0 in-vitro ABAAHM COC(=O)c1c[n-]nn1 16052238 168136259 /nfs/dbraw/zinc/13/62/59/168136259.db2.gz FZXQUCUWEZQIHL-UHFFFAOYSA-N -1 3 127.103 -0.409 50 0 in-vitro ABAAHM COC(=O)c1nnc(N)[n-]1 2584075 168136772 /nfs/dbraw/zinc/13/67/72/168136772.db2.gz OSZNPKRMPBUQLB-UHFFFAOYSA-N -1 3 142.118 -0.827 50 0 in-vitro ABAAHM COC(=O)c1n[n-]c(N)n1 2584075 168136774 /nfs/dbraw/zinc/13/67/74/168136774.db2.gz OSZNPKRMPBUQLB-UHFFFAOYSA-N -1 3 142.118 -0.827 50 0 in-vitro ABAAHM COC(=O)c1nc(N)n[n-]1 2584075 168136776 /nfs/dbraw/zinc/13/67/76/168136776.db2.gz OSZNPKRMPBUQLB-UHFFFAOYSA-N -1 3 142.118 -0.827 50 0 in-vitro ABAAHM COC(=O)c1n[n-]nc1C 38476009 168136905 /nfs/dbraw/zinc/13/69/05/168136905.db2.gz UIAFUZFURUTFNX-UHFFFAOYSA-N -1 3 141.130 -0.100 50 0 in-vitro ABAAHM COC(=O)c1nnc(C)[n-]1 39087347 168137168 /nfs/dbraw/zinc/13/71/68/168137168.db2.gz NKTKAEHRIFVQBY-UHFFFAOYSA-N -1 3 141.130 -0.100 50 0 ABAAHM COC(=O)c1nc(C)n[n-]1 39087347 168137169 /nfs/dbraw/zinc/13/71/69/168137169.db2.gz NKTKAEHRIFVQBY-UHFFFAOYSA-N -1 3 141.130 -0.100 50 0 ABAAHM COC(=O)c1n[n-]c(C)n1 39087347 168137170 /nfs/dbraw/zinc/13/71/70/168137170.db2.gz NKTKAEHRIFVQBY-UHFFFAOYSA-N -1 3 141.130 -0.100 50 0 ABAAHM COC(=O)c1[n-]cnc1CO 6482598 168137731 /nfs/dbraw/zinc/13/77/31/168137731.db2.gz RRNBWPNDHRAYBV-UHFFFAOYSA-N -1 3 156.141 -0.311 50 0 in-vitro ABAAHM COC(=O)c1nc[n-]c1CO 6482598 168137734 /nfs/dbraw/zinc/13/77/34/168137734.db2.gz RRNBWPNDHRAYBV-UHFFFAOYSA-N -1 3 156.141 -0.311 50 0 in-vitro ABAAHM COC(=O)c1ncn[n-]1 12398239 168137960 /nfs/dbraw/zinc/13/79/60/168137960.db2.gz QMPFMODFBNEYJH-UHFFFAOYSA-N -1 3 127.103 -0.409 50 0 in-vitro ABAAHM COC(=O)c1nnc[n-]1 12398239 168137961 /nfs/dbraw/zinc/13/79/61/168137961.db2.gz QMPFMODFBNEYJH-UHFFFAOYSA-N -1 3 127.103 -0.409 50 0 in-vitro ABAAHM COC(=O)c1nc[n-]n1 12398239 168137963 /nfs/dbraw/zinc/13/79/63/168137963.db2.gz QMPFMODFBNEYJH-UHFFFAOYSA-N -1 3 127.103 -0.409 50 0 in-vitro ABAAHM COC(=O)n1cnc2c(=O)[n-]cnc21 4115067 168138466 /nfs/dbraw/zinc/13/84/66/168138466.db2.gz GBLXVTXYQUGVRC-UHFFFAOYSA-N -1 3 194.150 -0.266 50 0 ABAAHM COC1([C@@H](N)C(=O)[O-])CCC1 238853802 168143423 /nfs/dbraw/zinc/14/34/23/168143423.db2.gz LEOFPCKFKFVFOL-YFKPBYRVSA-N -1 3 159.185 -0.033 50 0 in-vitro ABAAHM COC1([C@H](N)C(=O)[O-])CCC1 238853801 168144532 /nfs/dbraw/zinc/14/45/32/168144532.db2.gz LEOFPCKFKFVFOL-RXMQYKEDSA-N -1 3 159.185 -0.033 50 0 in-vitro ABAAHM COCCNc1nc([O-])cs1 36613065 168166614 /nfs/dbraw/zinc/16/66/14/168166614.db2.gz PKPPCVIAFPYTIB-UHFFFAOYSA-N -1 3 174.225 -0.148 50 0 ABAAHM COCCNc1nc(N)cc(=O)[n-]1 40162993 168170704 /nfs/dbraw/zinc/17/07/04/168170704.db2.gz VGZCVBMNQVCJER-UHFFFAOYSA-N -1 3 184.199 -0.590 50 0 ABAAHM COCCc1cnc[n-]c1=O 85396690 168175561 /nfs/dbraw/zinc/17/55/61/168175561.db2.gz JAYPWUBNAFBADA-UHFFFAOYSA-N -1 3 154.169 -0.041 50 0 ABAAHM COCCc1nc(N)cc(=O)[n-]1 48873308 168175713 /nfs/dbraw/zinc/17/57/13/168175713.db2.gz BEHVYUOSYSFZAU-UHFFFAOYSA-N -1 3 169.184 -0.459 50 0 in-vitro ABAAHM COCN[C@@H](N)CCC(=O)[O-] 19328352 168176506 /nfs/dbraw/zinc/17/65/06/168176506.db2.gz PFOQSRZQXZJJOB-RXMQYKEDSA-N -1 3 162.189 -0.671 50 0 ABAAHM COCN[C@H](N)CCC(=O)[O-] 19328349 168176789 /nfs/dbraw/zinc/17/67/89/168176789.db2.gz PFOQSRZQXZJJOB-YFKPBYRVSA-N -1 3 162.189 -0.671 50 0 ABAAHM COC[C@@H](N)C(=O)[O-] 1691081 168183167 /nfs/dbraw/zinc/18/31/67/168183167.db2.gz KNTFCRCCPLEUQZ-GSVOUGTGSA-N -1 3 119.120 -0.955 50 0 in-vitro,metabolite ABAAHM COC[C@@]1(C)NC(=O)[N-]C1=O 53172795 168186125 /nfs/dbraw/zinc/18/61/25/168186125.db2.gz SKKYNGSKQXMIQR-ZCFIWIBFSA-N -1 3 158.157 -0.769 50 0 in-vitro ABAAHM COC[C@H](N)C(=O)[O-] 2043994 168190298 /nfs/dbraw/zinc/19/02/98/168190298.db2.gz KNTFCRCCPLEUQZ-VKHMYHEASA-N -1 3 119.120 -0.955 50 0 in-vitro,metabolite ABAAHM COCc1cc(=O)[n-]cn1 34267503 168192663 /nfs/dbraw/zinc/19/26/63/168192663.db2.gz TUWLYFAEAPMOJS-UHFFFAOYSA-N -1 3 140.142 -0.084 50 0 ABAAHM COC[C@]1(C)NC(=O)[N-]C1=O 53172793 168192688 /nfs/dbraw/zinc/19/26/88/168192688.db2.gz SKKYNGSKQXMIQR-LURJTMIESA-N -1 3 158.157 -0.769 50 0 in-vitro ABAAHM COCc1c[nH]c(=O)[n-]c1=O 334157 168193573 /nfs/dbraw/zinc/19/35/73/168193573.db2.gz RZEXJHGIEXQMTI-UHFFFAOYSA-N -1 3 156.141 -0.790 50 0 ABAAHM COCc1cc(=O)[n-]c(NCCO)n1 67172918 168193589 /nfs/dbraw/zinc/19/35/89/168193589.db2.gz QIIARSDJMJWGIE-UHFFFAOYSA-N -1 3 199.210 -0.680 50 0 ABAAHM COCc1cc(=O)[n-]c(N)n1 18120009 168193654 /nfs/dbraw/zinc/19/36/54/168193654.db2.gz BHDHPZYIHHIUDC-UHFFFAOYSA-N -1 3 155.157 -0.502 50 0 ABAAHM COCc1cc(=O)n2nc(N)[n-]c2n1 100235272 168193807 /nfs/dbraw/zinc/19/38/07/168193807.db2.gz FMQZZQGDXRFANM-UHFFFAOYSA-N -1 3 195.182 -0.854 50 0 ABAAHM COCc1nccc(=O)[n-]1 34267452 168196284 /nfs/dbraw/zinc/19/62/84/168196284.db2.gz BWTHMJYOWBVUDA-UHFFFAOYSA-N -1 3 140.142 -0.084 50 0 ABAAHM CO[N-]C(C)=O 1611325 168202064 /nfs/dbraw/zinc/20/20/64/168202064.db2.gz SOZXKDHEWJXRKV-UHFFFAOYSA-N -1 3 89.094 -0.316 50 0 in-vitro ABAAHM CO[C@@H](C)n1cc(F)c(=O)[n-]c1=O 76959 168203916 /nfs/dbraw/zinc/20/39/16/168203916.db2.gz LNNNNWRQMFVYSZ-BYPYZUCNSA-N -1 3 188.158 -0.159 50 0 biogenic ABAAHM CO[C@@H](C)[C@@H](N)C(=O)[O-] 1700277 168204774 /nfs/dbraw/zinc/20/47/74/168204774.db2.gz FYCWLJLGIAUCCL-IUYQGCFVSA-N -1 3 133.147 -0.567 50 0 in-vitro ABAAHM CO[C@H](C)n1cc(F)c(=O)[n-]c1=O 76961 168213091 /nfs/dbraw/zinc/21/30/91/168213091.db2.gz LNNNNWRQMFVYSZ-SCSAIBSYSA-N -1 3 188.158 -0.159 50 0 biogenic ABAAHM CO[C@H](C)[C@H](N)C(=O)[O-] 1700276 168213196 /nfs/dbraw/zinc/21/31/96/168213196.db2.gz FYCWLJLGIAUCCL-DMTCNVIQSA-N -1 3 133.147 -0.567 50 0 in-vitro ABAAHM COc1cc(=O)[n-]cn1 15767218 168226397 /nfs/dbraw/zinc/22/63/97/168226397.db2.gz GZFWHDWTLOZEOM-UHFFFAOYSA-N -1 3 126.115 -0.222 50 0 ABAAHM COc1cc(=O)[n-]c(=O)[nH]1 332734 168226416 /nfs/dbraw/zinc/22/64/16/168226416.db2.gz SWNDNOHEVRPIDI-UHFFFAOYSA-N -1 3 142.114 -0.928 50 0 ABAAHM COc1c[nH]c(=O)[n-]c1=O 336570 168226609 /nfs/dbraw/zinc/22/66/09/168226609.db2.gz KELXHQACBIUYSE-UHFFFAOYSA-N -1 3 142.114 -0.928 50 0 in-vitro ABAAHM COc1cc(OC)[n-]c(=NN)n1 34304363 168239632 /nfs/dbraw/zinc/23/96/32/168239632.db2.gz ZKILCAADKPWDID-UHFFFAOYSA-N -1 3 170.172 -0.221 50 0 ABAAHM COc1ccc(=O)[n-]n1 5115746 168244934 /nfs/dbraw/zinc/24/49/34/168244934.db2.gz CUJCDCSWBJDFNI-UHFFFAOYSA-N -1 3 126.115 -0.222 50 0 in-vitro ABAAHM COc1cnc(CN)[n-]c1=O 98177573 168280112 /nfs/dbraw/zinc/28/01/12/168280112.db2.gz JLKOMGCTQGYSNO-UHFFFAOYSA-N -1 3 155.157 -0.351 50 0 ABAAHM COc1cc[n-]c(=NN)n1 330579 168280412 /nfs/dbraw/zinc/28/04/12/168280412.db2.gz HXQPYFMXCAIHAB-UHFFFAOYSA-N -1 3 140.146 -0.229 50 0 in-vitro ABAAHM COc1nc2c(c(=O)[n-]1)CNC2 42784270 168285474 /nfs/dbraw/zinc/28/54/74/168285474.db2.gz HGEFMHBEAUVEAQ-UHFFFAOYSA-N -1 3 167.168 -0.618 50 0 ABAAHM COc1nc[n-]c(=O)c1C=O 9910947 168286193 /nfs/dbraw/zinc/28/61/93/168286193.db2.gz CXPAMBDUOMLICR-UHFFFAOYSA-N -1 3 154.125 -0.409 50 0 ABAAHM COc1ncc(F)c(=NN)[n-]1 22013414 168286867 /nfs/dbraw/zinc/28/68/67/168286867.db2.gz CWCLTMYHVXUXDW-UHFFFAOYSA-N -1 3 158.136 -0.090 50 0 in-vitro ABAAHM COc1nc(=NN)c(F)c[n-]1 22013414 168286869 /nfs/dbraw/zinc/28/68/69/168286869.db2.gz CWCLTMYHVXUXDW-UHFFFAOYSA-N -1 3 158.136 -0.090 50 0 in-vitro ABAAHM CS(=O)(=O)c1ncn[n-]1 6928586 168294741 /nfs/dbraw/zinc/29/47/41/168294741.db2.gz OKDRQEKCXPQPPJ-UHFFFAOYSA-N -1 3 147.159 -0.792 50 0 ABAAHM CS(=O)(=O)c1nnc[n-]1 6928586 168294743 /nfs/dbraw/zinc/29/47/43/168294743.db2.gz OKDRQEKCXPQPPJ-UHFFFAOYSA-N -1 3 147.159 -0.792 50 0 ABAAHM CSCC[C@@H]1NC(=O)[N-]C1=O 2106629 168301896 /nfs/dbraw/zinc/30/18/96/168301896.db2.gz SBKRXUMXMKBCLD-BYPYZUCNSA-N -1 3 174.225 -0.053 50 0 biogenic,in-vitro ABAAHM CSCC[C@H]1NC(=O)[N-]C1=O 2106630 168303547 /nfs/dbraw/zinc/30/35/47/168303547.db2.gz SBKRXUMXMKBCLD-SCSAIBSYSA-N -1 3 174.225 -0.053 50 0 biogenic,in-vitro ABAAHM CSc1nc(CN)cc(=O)[n-]1 26441320 168314719 /nfs/dbraw/zinc/31/47/19/168314719.db2.gz BJVVQDSUVDFVHA-UHFFFAOYSA-N -1 3 171.225 -0.050 50 0 in-vitro ABAAHM CSc1cnnc(=O)[n-]1 2568446 168315418 /nfs/dbraw/zinc/31/54/18/168315418.db2.gz RFTNJRSVGZIIOW-UHFFFAOYSA-N -1 3 143.171 -0.113 50 0 ABAAHM C[C@@H](C(=O)[O-])N1CCN(C)CC1 19822133 168328024 /nfs/dbraw/zinc/32/80/24/168328024.db2.gz LZRLSYGKEOASIP-ZETCQYMHSA-N -1 3 172.228 -0.293 50 0 in-vitro ABAAHM C[C@@H](CN1CCN(C)CC1)C(=O)[O-] 35759285 168346806 /nfs/dbraw/zinc/34/68/06/168346806.db2.gz PXIPVDJAXDUQCH-QMMMGPOBSA-N -1 3 186.255 -0.046 50 0 ABAAHM C[C@@H](F)[C@H](N)C(=O)[O-] 1556412 168355324 /nfs/dbraw/zinc/35/53/24/168355324.db2.gz HJVQOHDATXHIJL-GBXIJSLDSA-N -1 3 121.111 -0.244 50 0 in-vitro ABAAHM C[C@@H](F)[C@@H](N)C(=O)[O-] 1556414 168355342 /nfs/dbraw/zinc/35/53/42/168355342.db2.gz HJVQOHDATXHIJL-PWNYCUMCSA-N -1 3 121.111 -0.244 50 0 in-vitro ABAAHM C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)[O-] 1637975 168359074 /nfs/dbraw/zinc/35/90/74/168359074.db2.gz WPWUFUBLGADILS-RITPCOANSA-N -1 3 186.211 -0.591 50 0 endogenous,in-man ABAAHM C[C@@H](N)c1nccc(=O)[n-]1 71024798 168371380 /nfs/dbraw/zinc/37/13/80/168371380.db2.gz DNMUOLDVHMTPTH-SCSAIBSYSA-N -1 3 139.158 -0.210 50 0 ABAAHM C[C@H]1NC(=O)[N-]C1=O 1845971 168669451 /nfs/dbraw/zinc/66/94/51/168669451.db2.gz VMAQYKGITHDWKL-UWTATZPHSA-N -1 3 114.104 -0.786 50 0 in-vitro ABAAHM Cc1cc(=O)n2nc(N)[n-]c2n1 17164224 168775268 /nfs/dbraw/zinc/77/52/68/168775268.db2.gz YMISIYGVEADHLQ-UHFFFAOYSA-N -1 3 165.156 -0.279 50 0 ABAAHM Cc1nc(N)cc(=O)[n-]1 18077157 168944877 /nfs/dbraw/zinc/94/48/77/168944877.db2.gz MVHONLHZERWNRF-UHFFFAOYSA-N -1 3 125.131 -0.339 50 0 in-vitro ABAAHM Cc1ncc(CO)c(=O)[n-]1 25491460 168966840 /nfs/dbraw/zinc/96/68/40/168966840.db2.gz ATTZFOQANXUZIP-UHFFFAOYSA-N -1 3 140.142 -0.429 50 0 in-vitro ABAAHM Cn1c(=O)[n-][nH]c1=S 4204671 169029825 /nfs/dbraw/zinc/02/98/25/169029825.db2.gz FDZKDNZAWDUCCO-UHFFFAOYSA-N -1 3 131.160 -0.229 50 0 in-vitro ABAAHM Cn1c(=O)nc2[n-]ccnc-2c1=O 339442 169029949 /nfs/dbraw/zinc/02/99/49/169029949.db2.gz UYXLCEIIVQGXBU-UHFFFAOYSA-N -1 3 178.151 -0.983 50 0 ABAAHM Cn1c(=O)[n-]c2[nH]c(=S)[nH]c2c1=O 4730747 169034549 /nfs/dbraw/zinc/03/45/49/169034549.db2.gz YTQUOFSGBFXRQN-UHFFFAOYSA-N -1 3 198.207 -0.349 50 0 ABAAHM Cn1cc(C=O)c(=O)[n-]1 76571300 169037715 /nfs/dbraw/zinc/03/77/15/169037715.db2.gz OLXKOHGCSFTLSM-UHFFFAOYSA-N -1 3 126.115 -0.062 50 0 in-vitro ABAAHM Cn1cc(F)c(=O)[n-]c1=O 1639707 169040042 /nfs/dbraw/zinc/04/00/42/169040042.db2.gz PPCVYQHUOMISIG-UHFFFAOYSA-N -1 3 144.105 -0.787 50 0 ABAAHM Cn1cc([C@H](N)C(=O)[O-])cn1 20075420 169041352 /nfs/dbraw/zinc/04/13/52/169041352.db2.gz AVFMAEDZNWFUCD-YFKPBYRVSA-N -1 3 155.157 -0.496 50 0 biogenic,in-vitro ABAAHM Cn1cc([C@@]2(C)NC(=O)[N-]C2=O)cn1 82163916 169041374 /nfs/dbraw/zinc/04/13/74/169041374.db2.gz UNVQWERYRXJZJA-MRVPVSSYSA-N -1 3 194.194 -0.525 50 0 in-vitro ABAAHM Cn1cc([C@@H](N)C(=O)[O-])cn1 20075417 169041911 /nfs/dbraw/zinc/04/19/11/169041911.db2.gz AVFMAEDZNWFUCD-RXMQYKEDSA-N -1 3 155.157 -0.496 50 0 biogenic,in-vitro ABAAHM Cn1cc([C@]2(C)NC(=O)[N-]C2=O)cn1 82163910 169042679 /nfs/dbraw/zinc/04/26/79/169042679.db2.gz UNVQWERYRXJZJA-QMMMGPOBSA-N -1 3 194.194 -0.525 50 0 in-vitro ABAAHM Cn1cc2cn[n-]c(=O)c2n1 95883924 169042991 /nfs/dbraw/zinc/04/29/91/169042991.db2.gz JWTHLUPHGPIRCC-UHFFFAOYSA-N -1 3 150.141 -0.343 50 0 in-vitro ABAAHM Cn1cnc2c(=O)[n-]cnc21 8614604 169055953 /nfs/dbraw/zinc/05/59/53/169055953.db2.gz PESGUQRDJASXOR-UHFFFAOYSA-N -1 3 150.141 -0.343 50 0 in-vitro ABAAHM Cn1nc(C(=O)[O-])c2c1CCNC2 54957051 169059110 /nfs/dbraw/zinc/05/91/10/169059110.db2.gz OBPGLHYECZFZNH-UHFFFAOYSA-N -1 3 181.195 -0.236 50 0 ABAAHM Cn1nc(C(=O)[O-])c2c1CNCC2 84309596 169060350 /nfs/dbraw/zinc/06/03/50/169060350.db2.gz SUOHYEHWIUCMSQ-UHFFFAOYSA-N -1 3 181.195 -0.236 50 0 ABAAHM Cn1ncc(C(=O)[O-])c1CN 82406770 169062825 /nfs/dbraw/zinc/06/28/25/169062825.db2.gz APDWEOHMKZPSCB-UHFFFAOYSA-N -1 3 155.157 -0.423 50 0 in-vitro ABAAHM Cn1[n-]c2c(c1=O)CCNC2 104729209 169062948 /nfs/dbraw/zinc/06/29/48/169062948.db2.gz IOGFIGKXTCZSJR-UHFFFAOYSA-N -1 3 153.185 -0.229 50 0 ABAAHM Cn1ncc2c(=O)[n-]nnc21 17421103 169065801 /nfs/dbraw/zinc/06/58/01/169065801.db2.gz LORDCFNFXHSGFR-UHFFFAOYSA-N -1 3 151.129 -0.536 50 0 ABAAHM Cn1nnc2c(=O)[n-]cnc21 26422954 169069448 /nfs/dbraw/zinc/06/94/48/169069448.db2.gz BNVZNWHPIOKGRM-UHFFFAOYSA-N -1 3 151.129 -0.536 50 0 ABAAHM N#CNc1cc(=O)[n-]c(N)n1 66324220 169091178 /nfs/dbraw/zinc/09/11/78/169091178.db2.gz VPKXFLUAGAEVHE-UHFFFAOYSA-N -1 3 151.129 -0.921 50 0 ABAAHM NC(=O)CNC(=O)c1cccc([O-])c1 19837486 169150475 /nfs/dbraw/zinc/15/04/75/169150475.db2.gz PBRAZFGTELTCJA-UHFFFAOYSA-N -1 3 194.190 -0.393 50 0 in-vitro ABAAHM NC(=O)CNC(=O)c1ccc([O-])cc1 19837508 169151353 /nfs/dbraw/zinc/15/13/53/169151353.db2.gz PDEHDOBUZFGVTH-UHFFFAOYSA-N -1 3 194.190 -0.393 50 0 in-vitro ABAAHM NC(=O)SC[C@H](N)C(=O)[O-] 2567981 169159348 /nfs/dbraw/zinc/15/93/48/169159348.db2.gz YOAUVDYBDJTJJP-REOHCLBHSA-N -1 3 164.186 -0.790 50 0 in-vitro ABAAHM NC(=O)c1[n-]c(=S)[nH]c1N 1409857 169163420 /nfs/dbraw/zinc/16/34/20/169163420.db2.gz AWXPZHQBLAJAHQ-UHFFFAOYSA-N -1 3 158.186 -0.247 50 0 ABAAHM NC(=O)c1[n-]c(=O)nc2c1CCCC2 3130139 169164489 /nfs/dbraw/zinc/16/44/89/169164489.db2.gz YRCBHLFOBZNCPI-UHFFFAOYSA-N -1 3 193.206 -0.252 50 0 ABAAHM NC(=O)c1cncc([O-])c1 508013 169165441 /nfs/dbraw/zinc/16/54/41/169165441.db2.gz UIJCDEKRKCCYIF-UHFFFAOYSA-N -1 3 138.126 -0.114 50 0 in-vitro ABAAHM [NH3+]CCCCP(=O)([O-])[O-] 25695858 169182885 /nfs/dbraw/zinc/18/28/85/169182885.db2.gz IDPXFPYGZRMMKZ-UHFFFAOYSA-N -1 3 153.118 -0.097 50 0 in-vitro ABAAHM [NH3+]CCCP(=O)([O-])[O-] 19737048 169184835 /nfs/dbraw/zinc/18/48/35/169184835.db2.gz GSZQTIFGANBTNF-UHFFFAOYSA-N -1 3 139.091 -0.487 50 0 in-vivo,metabolite ABAAHM [NH3+]CCP(=O)([O-])[O-] 55157330 169192328 /nfs/dbraw/zinc/19/23/28/169192328.db2.gz QQVDJLLNRSOCEL-UHFFFAOYSA-N -1 3 125.064 -0.877 50 0 endogenous,in-man ABAAHM NCc1cc(C(=O)[O-])n[nH]1 26547632 169219206 /nfs/dbraw/zinc/21/92/06/169219206.db2.gz MGBKZBDIAHTJSC-UHFFFAOYSA-N -1 3 141.130 -0.433 50 0 ABAAHM NCc1cc(=O)[n-]o1 22064260 169221306 /nfs/dbraw/zinc/22/13/06/169221306.db2.gz ZJQHPWUVQPJPQT-UHFFFAOYSA-N -1 3 114.104 -0.161 50 0 biogenic,investigational ABAAHM NCc1nc2c(c(=O)[n-]1)COCC2 97758211 169228637 /nfs/dbraw/zinc/22/86/37/169228637.db2.gz OSCXEGLRKLOKBZ-UHFFFAOYSA-N -1 3 181.195 -0.699 50 0 ABAAHM NCc1nccc(=O)[n-]1 71024795 169229905 /nfs/dbraw/zinc/22/99/05/169229905.db2.gz VXYALPOBJGYTEE-UHFFFAOYSA-N -1 3 125.131 -0.771 50 0 ABAAHM NCc1nc(=O)o[n-]1 82164575 169232084 /nfs/dbraw/zinc/23/20/84/169232084.db2.gz KWOSBGKUIVHLSR-UHFFFAOYSA-N -1 3 115.092 -0.766 50 0 in-vitro ABAAHM NNc1cc(=O)[n-]cn1 13303321 169237331 /nfs/dbraw/zinc/23/73/31/169237331.db2.gz SOZMLVZVUQOOND-UHFFFAOYSA-N -1 3 126.119 -0.945 50 0 in-vitro ABAAHM NN=c1[n-]nnn1-c1ccccc1 1564345 169239617 /nfs/dbraw/zinc/23/96/17/169239617.db2.gz JUVQGLYZNIVKCR-UHFFFAOYSA-N -1 3 176.183 -0.052 50 0 in-vitro ABAAHM NS(=O)(=O)c1ccc2nn[n-]c2c1 39054571 169240589 /nfs/dbraw/zinc/24/05/89/169240589.db2.gz ZGWAHFRQHSRGJU-UHFFFAOYSA-N -1 3 198.207 -0.395 50 0 in-vitro ABAAHM NS(=O)(=O)c1ccc2[n-]nnc2c1 39054571 169240591 /nfs/dbraw/zinc/24/05/91/169240591.db2.gz ZGWAHFRQHSRGJU-UHFFFAOYSA-N -1 3 198.207 -0.395 50 0 in-vitro ABAAHM NS(=O)(=O)c1ccc2n[n-]nc2c1 39054571 169240592 /nfs/dbraw/zinc/24/05/92/169240592.db2.gz ZGWAHFRQHSRGJU-UHFFFAOYSA-N -1 3 198.207 -0.395 50 0 in-vitro ABAAHM N[C@@H](C(=O)[O-])[C@H](O)c1cccnc1 3091360 169241519 /nfs/dbraw/zinc/24/15/19/169241519.db2.gz FHHXXEYZWSACRS-RNFRBKRXSA-N -1 3 182.179 -0.473 50 0 ABAAHM N[C@@H](C(=O)[O-])[C@@H](O)C(F)(F)F 1616663 169241562 /nfs/dbraw/zinc/24/15/62/169241562.db2.gz ITYVCUQVLKIGEY-JCYAYHJZSA-N -1 3 173.090 -0.679 50 0 ABAAHM N[C@@H](C(=O)[O-])[C@@H]1CCCO1 34602207 169241685 /nfs/dbraw/zinc/24/16/85/169241685.db2.gz VNNXSYIKLNOOMH-CRCLSJGQSA-N -1 3 145.158 -0.423 50 0 in-vitro ABAAHM N[C@@H](C(=O)[O-])[C@H]1CCCO1 34602206 169241750 /nfs/dbraw/zinc/24/17/50/169241750.db2.gz VNNXSYIKLNOOMH-RFZPGFLSSA-N -1 3 145.158 -0.423 50 0 in-vitro ABAAHM N[C@@H](C(=O)[O-])[C@@H](O)c1cccnc1 3091359 169242151 /nfs/dbraw/zinc/24/21/51/169242151.db2.gz FHHXXEYZWSACRS-RQJHMYQMSA-N -1 3 182.179 -0.473 50 0 ABAAHM N[C@@H](C(=O)[O-])[C@H](O)C(F)(F)F 1616664 169242168 /nfs/dbraw/zinc/24/21/68/169242168.db2.gz ITYVCUQVLKIGEY-NCGGTJAESA-N -1 3 173.090 -0.679 50 0 ABAAHM N[C@@H](CF)C(=O)[O-] 2008697 169244135 /nfs/dbraw/zinc/24/41/35/169244135.db2.gz UYTSRQMXRROFPU-REOHCLBHSA-N -1 3 107.084 -0.632 50 0 in-vitro ABAAHM N[C@@H](COC(F)(F)F)C(=O)[O-] 71792885 169245764 /nfs/dbraw/zinc/24/57/64/169245764.db2.gz BGDJXHSDJCFWPX-REOHCLBHSA-N -1 3 173.090 -0.065 50 0 in-vitro ABAAHM N[C@@H](Cn1cccn1)C(=O)[O-] 895518 169247102 /nfs/dbraw/zinc/24/71/02/169247102.db2.gz PIGOPELHGLPKLL-YFKPBYRVSA-N -1 3 155.157 -0.705 50 0 endogenous,in-man ABAAHM N[C@@H](Cn1cc(Cl)cn1)C(=O)[O-] 45436849 169247574 /nfs/dbraw/zinc/24/75/74/169247574.db2.gz ZIXXZYJVLRQSMP-YFKPBYRVSA-N -1 3 189.602 -0.052 50 0 in-vitro ABAAHM N[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-] 2508135 169247724 /nfs/dbraw/zinc/24/77/24/169247724.db2.gz FVNKWWBXNSNIAR-BYPYZUCNSA-N -1 3 187.224 -0.347 50 0 in-vitro ABAAHM N[C@@H](Cn1ccnc1)C(=O)[O-] 38339143 169247971 /nfs/dbraw/zinc/24/79/71/169247971.db2.gz FWBXNMSLCRNZOV-YFKPBYRVSA-N -1 3 155.157 -0.705 50 0 ABAAHM N[C@@H](Cn1cccc1)C(=O)[O-] 79272442 169248060 /nfs/dbraw/zinc/24/80/60/169248060.db2.gz VDHXLTBUWWQUPL-LURJTMIESA-N -1 3 154.169 -0.100 50 0 biogenic ABAAHM N[C@@H]1CCCN(CC(=O)[O-])C1=O 26577091 169251518 /nfs/dbraw/zinc/25/15/18/169251518.db2.gz YKVVSZDSPDUEMH-RXMQYKEDSA-N -1 3 172.184 -0.979 50 0 ABAAHM N[C@@H]1CON=C1[O-] 34676245 169256637 /nfs/dbraw/zinc/25/66/37/169256637.db2.gz DYDCUQKUCUHJBH-UWTATZPHSA-N -1 3 102.093 -0.785 50 0 fda,metabolite ABAAHM N[C@H]1N=C2N=CN=C2C(=S)[N-]1 26892537 169260150 /nfs/dbraw/zinc/26/01/50/169260150.db2.gz QIUWTFAWUWZASF-YFKPBYRVSA-N -1 3 167.197 -0.548 50 0 ABAAHM N[C@H](C(=O)[O-])[C@@H]1CCCO1 34602205 169261740 /nfs/dbraw/zinc/26/17/40/169261740.db2.gz VNNXSYIKLNOOMH-WHFBIAKZSA-N -1 3 145.158 -0.423 50 0 in-vitro ABAAHM N[C@H](C(=O)[O-])c1ccc(CO)c(O)c1 1482072 169261883 /nfs/dbraw/zinc/26/18/83/169261883.db2.gz JRBXPUUAYKCCLQ-QMMMGPOBSA-N -1 3 197.190 -0.031 50 0 in-man ABAAHM N[C@H](C(=O)[O-])[C@@H]1CC(Cl)=NO1 3871381 169262203 /nfs/dbraw/zinc/26/22/03/169262203.db2.gz QAWIHIJWNYOLBE-OKKQSCSOSA-N -1 3 178.575 -0.261 50 0 in-man ABAAHM N[C@H](C(=O)[O-])[C@@H](O)C(F)(F)F 1616665 169262412 /nfs/dbraw/zinc/26/24/12/169262412.db2.gz ITYVCUQVLKIGEY-NHYDCYSISA-N -1 3 173.090 -0.679 50 0 ABAAHM N[C@H](C(=O)[O-])[C@H](O)c1cccnc1 3091358 169262642 /nfs/dbraw/zinc/26/26/42/169262642.db2.gz FHHXXEYZWSACRS-NKWVEPMBSA-N -1 3 182.179 -0.473 50 0 ABAAHM N[C@H](C(=O)[O-])[C@@H](O)c1cccnc1 3091357 169262718 /nfs/dbraw/zinc/26/27/18/169262718.db2.gz FHHXXEYZWSACRS-BQBZGAKWSA-N -1 3 182.179 -0.473 50 0 ABAAHM N[C@H](C(=O)[O-])[C@H]1CCCO1 34602204 169262800 /nfs/dbraw/zinc/26/28/00/169262800.db2.gz VNNXSYIKLNOOMH-UHNVWZDZSA-N -1 3 145.158 -0.423 50 0 in-vitro ABAAHM N[C@H](C(=O)[O-])[C@H](O)C(F)(F)F 1616666 169263021 /nfs/dbraw/zinc/26/30/21/169263021.db2.gz ITYVCUQVLKIGEY-LWMBPPNESA-N -1 3 173.090 -0.679 50 0 ABAAHM N[C@H](CF)C(=O)[O-] 1529483 169264761 /nfs/dbraw/zinc/26/47/61/169264761.db2.gz UYTSRQMXRROFPU-UWTATZPHSA-N -1 3 107.084 -0.632 50 0 in-man ABAAHM N[C@H](COC(F)(F)F)C(=O)[O-] 71792886 169268057 /nfs/dbraw/zinc/26/80/57/169268057.db2.gz BGDJXHSDJCFWPX-UWTATZPHSA-N -1 3 173.090 -0.065 50 0 in-vitro ABAAHM N[C@H](Cn1cccc1)C(=O)[O-] 79272443 169269167 /nfs/dbraw/zinc/26/91/67/169269167.db2.gz VDHXLTBUWWQUPL-ZCFIWIBFSA-N -1 3 154.169 -0.100 50 0 biogenic ABAAHM N[C@H](Cn1ccnc1)C(=O)[O-] 38339146 169269443 /nfs/dbraw/zinc/26/94/43/169269443.db2.gz FWBXNMSLCRNZOV-RXMQYKEDSA-N -1 3 155.157 -0.705 50 0 ABAAHM N[C@H](Cn1cccn1)C(=O)[O-] 6119176 169269623 /nfs/dbraw/zinc/26/96/23/169269623.db2.gz PIGOPELHGLPKLL-RXMQYKEDSA-N -1 3 155.157 -0.705 50 0 endogenous,in-man ABAAHM N[C@H](Cn1cc(Cl)cn1)C(=O)[O-] 45436851 169269705 /nfs/dbraw/zinc/26/97/05/169269705.db2.gz ZIXXZYJVLRQSMP-RXMQYKEDSA-N -1 3 189.602 -0.052 50 0 in-vitro ABAAHM N[C@H]1CCCN(CC(=O)[O-])C1=O 26577092 169272079 /nfs/dbraw/zinc/27/20/79/169272079.db2.gz YKVVSZDSPDUEMH-YFKPBYRVSA-N -1 3 172.184 -0.979 50 0 ABAAHM N[C@H]1CON=C1[O-] 34676244 169276657 /nfs/dbraw/zinc/27/66/57/169276657.db2.gz DYDCUQKUCUHJBH-REOHCLBHSA-N -1 3 102.093 -0.785 50 0 metabolite,world ABAAHM N[C@@H]1N=C2N=CN=C2C(=S)[N-]1 26892542 169279305 /nfs/dbraw/zinc/27/93/05/169279305.db2.gz QIUWTFAWUWZASF-RXMQYKEDSA-N -1 3 167.197 -0.548 50 0 ABAAHM NC1C(=O)N=CN=C1[O-] 16981804 169282496 /nfs/dbraw/zinc/28/24/96/169282496.db2.gz YKHPWCZPESTMRF-UHFFFAOYSA-N -1 3 127.103 -0.942 50 0 in-vitro ABAAHM Nc1c(O)nc[n-]c1=O 16981804 169282498 /nfs/dbraw/zinc/28/24/98/169282498.db2.gz YKHPWCZPESTMRF-UHFFFAOYSA-N -1 3 127.103 -0.942 50 0 in-vitro ABAAHM Nc1cc(=O)[n-]c(N2CCCC2)n1 8017823 169283634 /nfs/dbraw/zinc/28/36/34/169283634.db2.gz PFAFDRCRQHPCNT-UHFFFAOYSA-N -1 3 180.211 -0.048 50 0 ABAAHM Nc1cc(=O)[n-]cn1 8613061 169284361 /nfs/dbraw/zinc/28/43/61/169284361.db2.gz HFMLLTVIMFEQRE-UHFFFAOYSA-N -1 3 111.104 -0.648 50 0 in-vitro ABAAHM Nc1c[n-][nH]c1=O 13215114 169284498 /nfs/dbraw/zinc/28/44/98/169284498.db2.gz NATMWGYJBMRROQ-UHFFFAOYSA-N -1 3 99.093 -0.303 50 0 ABAAHM Nc1ccc([O-])c(S(N)(=O)=O)c1 39054022 169292765 /nfs/dbraw/zinc/29/27/65/169292765.db2.gz OTVYEDSEHZPYBT-UHFFFAOYSA-N -1 3 188.208 -0.378 50 0 in-vitro ABAAHM Nc1cnc[n-]c1=O 20387781 169302877 /nfs/dbraw/zinc/30/28/77/169302877.db2.gz XWLBYEBHQNSCKA-UHFFFAOYSA-N -1 3 111.104 -0.648 50 0 in-vitro ABAAHM Nc1nc(=O)[n-]cc1F 896546 169305037 /nfs/dbraw/zinc/30/50/37/169305037.db2.gz XRECTZIEBJDKEO-UHFFFAOYSA-N -1 3 129.094 -0.509 50 0 biogenic,fda ABAAHM Nc1nc2ncc(=O)[nH]c2c(=O)[n-]1 12660678 169305517 /nfs/dbraw/zinc/30/55/17/169305517.db2.gz VURKRJGMSKJIQX-UHFFFAOYSA-N -1 3 179.139 -0.999 50 0 biogenic,in-vitro ABAAHM Nc1[nH]c(=O)[n-]c(=O)c1N=O 18069203 169305825 /nfs/dbraw/zinc/30/58/25/169305825.db2.gz DKPCSXFEWFSECE-UHFFFAOYSA-N -1 3 156.101 -0.544 50 0 in-vitro ABAAHM Nc1nc2c(c(=O)[n-]1)CCC2 8733270 169307080 /nfs/dbraw/zinc/30/70/80/169307080.db2.gz WJXRMEZIFWONFJ-UHFFFAOYSA-N -1 3 151.169 -0.159 50 0 biogenic,in-vitro ABAAHM Nc1nc2[nH]c(=O)[n-]c(=O)c2s1 1515385 169308095 /nfs/dbraw/zinc/30/80/95/169308095.db2.gz BCEGWKBJRRLBBC-UHFFFAOYSA-N -1 3 184.180 -0.333 50 0 ABAAHM Nc1nc(C(=O)[O-])c[nH]1 32194953 169308298 /nfs/dbraw/zinc/30/82/98/169308298.db2.gz YTYZMZQDGZMTJM-UHFFFAOYSA-N -1 3 127.103 -0.310 50 0 in-vitro ABAAHM Nc1ncc2sc(=O)nc-2[n-]1 97758958 169309272 /nfs/dbraw/zinc/30/92/72/169309272.db2.gz CGLJYFPRPQWKTN-UHFFFAOYSA-N -1 3 168.181 -0.038 50 0 ABAAHM Nc1nccc(=O)[n-]1 14419854 169309430 /nfs/dbraw/zinc/30/94/30/169309430.db2.gz XQCZBXHVTFVIFE-UHFFFAOYSA-N -1 3 111.104 -0.648 50 0 biogenic,in-vitro ABAAHM Nc1ncncc1[O-] 13517865 169309912 /nfs/dbraw/zinc/30/99/12/169309912.db2.gz QPISWILGPJGWLV-UHFFFAOYSA-N -1 3 111.104 -0.236 50 0 in-vitro ABAAHM O=C(NC1CC1)c1c[n-]nn1 70227466 169325766 /nfs/dbraw/zinc/32/57/66/169325766.db2.gz HOLSLERGSKHILG-UHFFFAOYSA-N -1 3 152.157 -0.303 50 0 ABAAHM O=C(NC1CC1)c1cnn[n-]1 70227466 169325767 /nfs/dbraw/zinc/32/57/67/169325767.db2.gz HOLSLERGSKHILG-UHFFFAOYSA-N -1 3 152.157 -0.303 50 0 ABAAHM O=C(NC1CC1)c1cn[n-]n1 70227466 169325768 /nfs/dbraw/zinc/32/57/68/169325768.db2.gz HOLSLERGSKHILG-UHFFFAOYSA-N -1 3 152.157 -0.303 50 0 ABAAHM O=C(NCCO)c1ccc(O)cc1[O-] 1590845 169328733 /nfs/dbraw/zinc/32/87/33/169328733.db2.gz HHSJOVPBCHTADG-UHFFFAOYSA-N -1 3 197.190 -0.180 50 0 ABAAHM O=C(NCCO)c1cc([O-])cc(O)c1 2504533 169329014 /nfs/dbraw/zinc/32/90/14/169329014.db2.gz HBICMRZCQLNXRU-UHFFFAOYSA-N -1 3 197.190 -0.180 50 0 ABAAHM O=C(NCCO)c1cc(O)ccc1[O-] 2582012 169329293 /nfs/dbraw/zinc/32/92/93/169329293.db2.gz YNCOLLPSNIHBGO-UHFFFAOYSA-N -1 3 197.190 -0.180 50 0 in-vitro ABAAHM O=C([O-])CC[C@@H]1NCCC1=O 401167 169339110 /nfs/dbraw/zinc/33/91/10/169339110.db2.gz KXHPUSVGHHRFAM-YFKPBYRVSA-N -1 3 157.169 -0.218 50 0 ABAAHM O=C([O-])CC[C@@H]1CNCCO1 71478169 169339139 /nfs/dbraw/zinc/33/91/39/169339139.db2.gz UMYVUUWWXGDGCP-ZCFIWIBFSA-N -1 3 159.185 -0.160 50 0 ABAAHM O=C([O-])CC[C@H]1NCCC1=O 5224507 169339216 /nfs/dbraw/zinc/33/92/16/169339216.db2.gz KXHPUSVGHHRFAM-RXMQYKEDSA-N -1 3 157.169 -0.218 50 0 ABAAHM O=C([O-])CC[C@H]1CNCCO1 71478171 169339655 /nfs/dbraw/zinc/33/96/55/169339655.db2.gz UMYVUUWWXGDGCP-LURJTMIESA-N -1 3 159.185 -0.160 50 0 ABAAHM O=C([O-])CN1CC[C@@H](O)C1 22011331 169339761 /nfs/dbraw/zinc/33/97/61/169339761.db2.gz IMLUKRLXBCGVBF-RXMQYKEDSA-N -1 3 145.158 -0.862 50 0 in-vitro ABAAHM O=C([O-])CN1CC[C@H](O)C1 26895503 169340047 /nfs/dbraw/zinc/34/00/47/169340047.db2.gz IMLUKRLXBCGVBF-YFKPBYRVSA-N -1 3 145.158 -0.862 50 0 in-vitro ABAAHM O=C([O-])CNC1COC1 86196658 169341385 /nfs/dbraw/zinc/34/13/85/169341385.db2.gz GXAIHQAZJJSEKI-UHFFFAOYSA-N -1 3 131.131 -0.941 50 0 ABAAHM O=C([O-])CSC1=NCCN1 19593711 169341899 /nfs/dbraw/zinc/34/18/99/169341899.db2.gz MXQQZVRKFFMIKG-UHFFFAOYSA-N -1 3 160.198 -0.237 50 0 in-vitro ABAAHM O=C([O-])COC1CNC1 88189317 169342397 /nfs/dbraw/zinc/34/23/97/169342397.db2.gz BMJZBVHEFOIQFN-UHFFFAOYSA-N -1 3 131.131 -0.941 50 0 ABAAHM O=C([O-])[C@@H](NCCO)c1cccnc1 72417686 169346024 /nfs/dbraw/zinc/34/60/24/169346024.db2.gz GEJWEHRXHXAMAZ-QMMMGPOBSA-N -1 3 196.206 -0.211 50 0 ABAAHM O=C([O-])[C@@H]1CCN2CCOC[C@@H]12 82400623 169347662 /nfs/dbraw/zinc/34/76/62/169347662.db2.gz KRIGRMPEZXRRPX-RQJHMYQMSA-N -1 3 171.196 -0.208 50 0 ABAAHM O=C([O-])[C@@H]1CCN2CCOC[C@H]12 82400622 169348156 /nfs/dbraw/zinc/34/81/56/169348156.db2.gz KRIGRMPEZXRRPX-RNFRBKRXSA-N -1 3 171.196 -0.208 50 0 ABAAHM O=C([O-])[C@@H]1CN2CCCN1CC2 76597964 169348645 /nfs/dbraw/zinc/34/86/45/169348645.db2.gz CYTFKMLBBRZSLR-ZETCQYMHSA-N -1 3 170.212 -0.539 50 0 in-vitro ABAAHM O=C([O-])[C@@H]1COCCN1 4202320 169348816 /nfs/dbraw/zinc/34/88/16/169348816.db2.gz JUNOWSHJELIDQP-BYPYZUCNSA-N -1 3 131.131 -0.941 50 0 in-vitro ABAAHM O=C([O-])[C@@H]1CN2CCN1CC2 39988870 169348909 /nfs/dbraw/zinc/34/89/09/169348909.db2.gz IUCABINPROMHPV-LURJTMIESA-N -1 3 156.185 -0.929 50 0 in-vitro ABAAHM O=C([O-])[C@@H]1CNCCO1 4204042 169349315 /nfs/dbraw/zinc/34/93/15/169349315.db2.gz FYCRNRZIEVLZDO-BYPYZUCNSA-N -1 3 131.131 -0.941 50 0 in-vitro ABAAHM O=C([O-])[C@@H]1NCCc2nc[nH]c21 45793030 169350027 /nfs/dbraw/zinc/35/00/27/169350027.db2.gz BELXZXRNDYMDFT-ZCFIWIBFSA-N -1 3 167.168 -0.319 50 0 ABAAHM O=C([O-])[C@@H]1Cc2[nH]cnc2CN1 6090913 169350204 /nfs/dbraw/zinc/35/02/04/169350204.db2.gz YCFJXOFFQLPCHD-YFKPBYRVSA-N -1 3 167.168 -0.491 50 0 endogenous,in-man ABAAHM O=C([O-])[C@@H]1Cc2nc[nH]c2CN1 6090913 169350206 /nfs/dbraw/zinc/35/02/06/169350206.db2.gz YCFJXOFFQLPCHD-YFKPBYRVSA-N -1 3 167.168 -0.491 50 0 endogenous,in-man ABAAHM O=C([O-])[C@H](NCCO)c1cccnc1 72417687 169351316 /nfs/dbraw/zinc/35/13/16/169351316.db2.gz GEJWEHRXHXAMAZ-MRVPVSSYSA-N -1 3 196.206 -0.211 50 0 ABAAHM O=C([O-])[C@H]1CN2CCCN1CC2 101740462 169353637 /nfs/dbraw/zinc/35/36/37/169353637.db2.gz CYTFKMLBBRZSLR-SSDOTTSWSA-N -1 3 170.212 -0.539 50 0 in-vitro ABAAHM O=C([O-])[C@H]1COCCN1 4202319 169353824 /nfs/dbraw/zinc/35/38/24/169353824.db2.gz JUNOWSHJELIDQP-SCSAIBSYSA-N -1 3 131.131 -0.941 50 0 in-vitro ABAAHM O=C([O-])[C@H]1CNCCO1 4204043 169353860 /nfs/dbraw/zinc/35/38/60/169353860.db2.gz FYCRNRZIEVLZDO-SCSAIBSYSA-N -1 3 131.131 -0.941 50 0 in-vitro ABAAHM O=C([O-])[C@H]1CN2CCN1CC2 39988869 169354070 /nfs/dbraw/zinc/35/40/70/169354070.db2.gz IUCABINPROMHPV-ZCFIWIBFSA-N -1 3 156.185 -0.929 50 0 in-vitro ABAAHM O=C([O-])[C@H]1Cc2[nH]cnc2CN1 1620361 169354410 /nfs/dbraw/zinc/35/44/10/169354410.db2.gz YCFJXOFFQLPCHD-RXMQYKEDSA-N -1 3 167.168 -0.491 50 0 endogenous,in-man ABAAHM O=C([O-])[C@H]1Cc2nc[nH]c2CN1 1620361 169354412 /nfs/dbraw/zinc/35/44/12/169354412.db2.gz YCFJXOFFQLPCHD-RXMQYKEDSA-N -1 3 167.168 -0.491 50 0 endogenous,in-man ABAAHM O=C([O-])[C@H]1NCCc2nc[nH]c21 45793033 169354551 /nfs/dbraw/zinc/35/45/51/169354551.db2.gz BELXZXRNDYMDFT-LURJTMIESA-N -1 3 167.168 -0.319 50 0 ABAAHM O=c1cc[n-][nH]1 100003530 169369550 /nfs/dbraw/zinc/36/95/50/169369550.db2.gz ZRHUHDUEXWHZMA-UHFFFAOYSA-N -1 3 84.078 -0.508 50 0 ABAAHM O=C1CCN[C@@H](C(=O)[O-])C1 2244284 169374393 /nfs/dbraw/zinc/37/43/93/169374393.db2.gz UAISREBYDOFHJY-RXMQYKEDSA-N -1 3 143.142 -0.608 50 0 ABAAHM O=C1CCO[N-]1 3651034 169374852 /nfs/dbraw/zinc/37/48/52/169374852.db2.gz QXDOFVVNXBGLKK-UHFFFAOYSA-N -1 3 87.078 -0.562 50 0 endogenous,in-man ABAAHM O=C1CCN[C@H](C(=O)[O-])C1 14620026 169374968 /nfs/dbraw/zinc/37/49/68/169374968.db2.gz UAISREBYDOFHJY-YFKPBYRVSA-N -1 3 143.142 -0.608 50 0 in-vitro ABAAHM O=C1CN(C2CC2)C(=O)[N-]1 23848422 169377632 /nfs/dbraw/zinc/37/76/32/169377632.db2.gz BIYPTAUZHQKYCL-UHFFFAOYSA-N -1 3 140.142 -0.299 50 0 in-vitro ABAAHM [O-]c1csc(N2CCOCC2)n1 88101 169379978 /nfs/dbraw/zinc/37/99/78/169379978.db2.gz HKPOETYJKCUXBF-UHFFFAOYSA-N -1 3 186.236 -0.052 50 0 in-vitro ABAAHM O=C1[N-]C(=O)[C@]2(CCSC2)N1 3434821 169384713 /nfs/dbraw/zinc/38/47/13/169384713.db2.gz MDNCSTBDLRSGIJ-ZCFIWIBFSA-N -1 3 172.209 -0.299 50 0 in-vitro ABAAHM O=c1cc(CO)[nH]c(=S)[n-]1 2572565 169418655 /nfs/dbraw/zinc/41/86/55/169418655.db2.gz ZLWOEJXRQBEYFF-UHFFFAOYSA-N -1 3 158.182 -0.075 50 0 ABAAHM OCc1n[n-]c(Cl)n1 38804229 169440821 /nfs/dbraw/zinc/44/08/21/169440821.db2.gz NAOLGGDQXSFZJV-UHFFFAOYSA-N -1 3 133.538 -0.050 50 0 in-vitro ABAAHM OCc1nc(Cl)n[n-]1 38804229 169440823 /nfs/dbraw/zinc/44/08/23/169440823.db2.gz NAOLGGDQXSFZJV-UHFFFAOYSA-N -1 3 133.538 -0.050 50 0 in-vitro ABAAHM O=C1[N-]C(=O)[C@H](CCCCO)N1 1747032 171002112 /nfs/dbraw/zinc/00/21/12/171002112.db2.gz SQKDMDCPJJTKKB-YFKPBYRVSA-N -1 3 172.184 -0.643 50 0 in-vitro ABAAHM NCC(=O)N1CCC[C@@H]1C(=O)[O-] 1888739 171003749 /nfs/dbraw/zinc/00/37/49/171003749.db2.gz KZNQNBZMBZJQJO-RXMQYKEDSA-N -1 3 172.184 -0.979 50 0 endogenous,in-man ABAAHM O=C1[N-]C(=O)[C@@H](CCCCO)N1 2045851 171004348 /nfs/dbraw/zinc/00/43/48/171004348.db2.gz SQKDMDCPJJTKKB-RXMQYKEDSA-N -1 3 172.184 -0.643 50 0 in-vitro ABAAHM CCOC(=O)Cc1cc(=O)[n-]c(=O)[nH]1 2455488 171005406 /nfs/dbraw/zinc/00/54/06/171005406.db2.gz QABDIFWQPJTNCX-UHFFFAOYSA-N -1 3 198.178 -0.831 50 0 in-vitro ABAAHM NC(=O)c1ccc(-c2nnn[n-]2)cc1 2523087 171005942 /nfs/dbraw/zinc/00/59/42/171005942.db2.gz YJKFNKRQUHQHEC-UHFFFAOYSA-N -1 3 189.178 -0.034 50 0 in-vitro ABAAHM NC(=O)c1ccc(-c2nn[n-]n2)cc1 2523087 171005943 /nfs/dbraw/zinc/00/59/43/171005943.db2.gz YJKFNKRQUHQHEC-UHFFFAOYSA-N -1 3 189.178 -0.034 50 0 in-vitro ABAAHM O=C1[N-]C(=O)[C@@H](C2CCC(O)CC2)N1 2518805 171005964 /nfs/dbraw/zinc/00/59/64/171005964.db2.gz HBYQRGOBVAFPPQ-KPGICGJXSA-N -1 3 198.222 -0.255 50 0 ABAAHM O=C([O-])C[C@@H]1COCCN1 2580798 171007981 /nfs/dbraw/zinc/00/79/81/171007981.db2.gz FOXWWHUTFBNJFX-RXMQYKEDSA-N -1 3 145.158 -0.551 50 0 in-vitro ABAAHM O=C1[N-]C(=O)[C@@]2(CCSC2)N1 3434819 171009103 /nfs/dbraw/zinc/00/91/03/171009103.db2.gz MDNCSTBDLRSGIJ-LURJTMIESA-N -1 3 172.209 -0.299 50 0 in-vitro ABAAHM O=C1[N-]C(=O)C2(CCOCC2)N1 3602087 171009575 /nfs/dbraw/zinc/00/95/75/171009575.db2.gz ZJAGHKBPSTXBRB-UHFFFAOYSA-N -1 3 170.168 -0.625 50 0 in-vitro ABAAHM Nc1nc([O-])cs1 3860694 171010220 /nfs/dbraw/zinc/01/02/20/171010220.db2.gz HYMJHROUVPWYNQ-UHFFFAOYSA-N -1 3 116.145 -0.426 50 0 in-vitro ABAAHM CC(=O)C[C@H](N)C(=O)[O-] 3869605 171010528 /nfs/dbraw/zinc/01/05/28/171010528.db2.gz QUCHWTCTBHQQDU-BYPYZUCNSA-N -1 3 131.131 -0.623 50 0 in-vitro ABAAHM O=C([O-])C[C@H]1CNCCO1 4202804 171010764 /nfs/dbraw/zinc/01/07/64/171010764.db2.gz TWCXRVFSIAWFMA-YFKPBYRVSA-N -1 3 145.158 -0.551 50 0 in-vitro ABAAHM O=C([O-])C[C@@H]1CNCCO1 4202803 171010904 /nfs/dbraw/zinc/01/09/04/171010904.db2.gz TWCXRVFSIAWFMA-RXMQYKEDSA-N -1 3 145.158 -0.551 50 0 in-vitro ABAAHM Cn1c(=O)cc([O-])[nH]c1=S 4739714 171013926 /nfs/dbraw/zinc/01/39/26/171013926.db2.gz DLMPJSWFKZILOI-UHFFFAOYSA-N -1 3 158.182 -0.750 50 0 ABAAHM Cn1c([O-])cc(=O)[nH]c1=S 4739714 171013928 /nfs/dbraw/zinc/01/39/28/171013928.db2.gz DLMPJSWFKZILOI-UHFFFAOYSA-N -1 3 158.182 -0.750 50 0 ABAAHM CCOC(=O)C[C@@H](N)C(=O)[O-] 4557437 171014214 /nfs/dbraw/zinc/01/42/14/171014214.db2.gz KALSWOYBXAHEKF-SCSAIBSYSA-N -1 3 161.157 -0.649 50 0 ABAAHM [O-]C(O)C(F)(F)F 5086661 171015725 /nfs/dbraw/zinc/01/57/25/171015725.db2.gz VGJWVEYTYIBXIA-UHFFFAOYSA-N -1 3 116.038 -0.141 50 0 in-vitro ABAAHM CCn1c(=O)cc([O-])[nH]c1=S 5708665 171018426 /nfs/dbraw/zinc/01/84/26/171018426.db2.gz ZQASVWKPXDLOLQ-UHFFFAOYSA-N -1 3 172.209 -0.360 50 0 ABAAHM CCn1c([O-])cc(=O)[nH]c1=S 5708665 171018428 /nfs/dbraw/zinc/01/84/28/171018428.db2.gz ZQASVWKPXDLOLQ-UHFFFAOYSA-N -1 3 172.209 -0.360 50 0 ABAAHM NC(=O)c1cc([O-])cc(C(N)=O)c1 6091322 171020015 /nfs/dbraw/zinc/02/00/15/171020015.db2.gz DAKUZVFMMZMWMT-UHFFFAOYSA-N -1 3 180.163 -0.410 50 0 ABAAHM Nc1ccc2c(=O)[nH][n-]c(=O)c2c1 8581462 171021085 /nfs/dbraw/zinc/02/10/85/171021085.db2.gz HUDPLKWXRLNSPC-UHFFFAOYSA-N -1 3 177.163 -0.201 50 0 in-vivo ABAAHM CN(C)c1nc(N)cc(=O)[n-]1 8614776 171022112 /nfs/dbraw/zinc/02/21/12/171022112.db2.gz ZBWZIUPJSKQVQC-UHFFFAOYSA-N -1 3 154.173 -0.582 50 0 in-vitro ABAAHM CN(C)c1nccc(=O)[n-]1 8672852 171022469 /nfs/dbraw/zinc/02/24/69/171022469.db2.gz MIEQNBVNRFGOQC-UHFFFAOYSA-N -1 3 139.158 -0.164 50 0 in-vitro ABAAHM CN1CCC(O)(C(=O)[O-])CC1 13483728 171026987 /nfs/dbraw/zinc/02/69/87/171026987.db2.gz NNNBLIQDYVJBFR-UHFFFAOYSA-N -1 3 159.185 -0.472 50 0 in-vitro ABAAHM NC(=O)c1nc(F)c[n-]c1=O 13915654 171028485 /nfs/dbraw/zinc/02/84/85/171028485.db2.gz ZCGNOVWYSGBHAU-UHFFFAOYSA-N -1 3 157.104 -0.580 50 0 investigational ABAAHM O=C([O-])C[C@H]1COCCN1 15446586 171029402 /nfs/dbraw/zinc/02/94/02/171029402.db2.gz FOXWWHUTFBNJFX-YFKPBYRVSA-N -1 3 145.158 -0.551 50 0 in-vitro ABAAHM O=c1ncc(F)c[n-]1 16697945 171030693 /nfs/dbraw/zinc/03/06/93/171030693.db2.gz HPABFFGQPLJKBP-UHFFFAOYSA-N -1 3 114.079 -0.091 50 0 investigational ABAAHM COC(=O)c1c(C)[nH]c(=O)[n-]c1=O 20280890 171038443 /nfs/dbraw/zinc/03/84/43/171038443.db2.gz WMENLTSMANJRGJ-UHFFFAOYSA-N -1 3 184.151 -0.842 50 0 ABAAHM O=C([O-])C[C@@H]1CNC2(CC2)CO1 29325273 171048481 /nfs/dbraw/zinc/04/84/81/171048481.db2.gz MGAXSVMAGUJUGY-ZCFIWIBFSA-N -1 3 171.196 -0.018 50 0 ABAAHM O=C([O-])c1n[nH]c2c1CNCC2 29866035 171048483 /nfs/dbraw/zinc/04/84/83/171048483.db2.gz QOBHHBJTLXNTBW-UHFFFAOYSA-N -1 3 167.168 -0.246 50 0 in-vitro ABAAHM O=C([O-])C[C@H]1CNC2(CC2)CO1 29325278 171048753 /nfs/dbraw/zinc/04/87/53/171048753.db2.gz MGAXSVMAGUJUGY-LURJTMIESA-N -1 3 171.196 -0.018 50 0 ABAAHM O=c1nc2c(c[n-]1)NCCO2 32642709 171050601 /nfs/dbraw/zinc/05/06/01/171050601.db2.gz IDBCREOJGUPRRA-UHFFFAOYSA-N -1 3 153.141 -0.426 50 0 ABAAHM O=c1[n-]c(=O)c2occc2[nH]1 35822553 171059961 /nfs/dbraw/zinc/05/99/61/171059961.db2.gz UEICIOHAOMRQDE-UHFFFAOYSA-N -1 3 152.109 -0.191 50 0 ABAAHM NC(=O)c1nc(Cl)n[n-]1 39064576 171072356 /nfs/dbraw/zinc/07/23/56/171072356.db2.gz MOSLIRLHACAEFP-UHFFFAOYSA-N -1 3 146.537 -0.443 50 0 in-vitro ABAAHM CN(C)CCOCC(=O)[O-] 39424267 171078948 /nfs/dbraw/zinc/07/89/48/171078948.db2.gz GOOISZUMBYZVEU-UHFFFAOYSA-N -1 3 147.174 -0.351 50 0 ABAAHM O=c1[n-]c([C@@H]2CCCCN2)n[nH]1 42040508 171085109 /nfs/dbraw/zinc/08/51/09/171085109.db2.gz XRRSVNOIRQNTJD-YFKPBYRVSA-N -1 3 168.200 -0.087 50 0 ABAAHM O=c1[n-]c([C@H]2CCCCN2)n[nH]1 42040511 171085214 /nfs/dbraw/zinc/08/52/14/171085214.db2.gz XRRSVNOIRQNTJD-RXMQYKEDSA-N -1 3 168.200 -0.087 50 0 ABAAHM [O-]c1[n-][nH+]cc2ncnc1-2 13516924 171086321 /nfs/dbraw/zinc/08/63/21/171086321.db2.gz DSZCQHJBMSIMNX-UHFFFAOYSA-N -1 3 136.114 -0.354 50 0 ABAAHM NC(=O)c1n[n-]c(Br)n1 44900741 171091621 /nfs/dbraw/zinc/09/16/21/171091621.db2.gz HDLLCASEDGLLHH-UHFFFAOYSA-N -1 3 190.988 -0.334 50 0 in-vitro ABAAHM NC(=O)c1nnc(Br)[n-]1 44900741 171091624 /nfs/dbraw/zinc/09/16/24/171091624.db2.gz HDLLCASEDGLLHH-UHFFFAOYSA-N -1 3 190.988 -0.334 50 0 in-vitro ABAAHM NC(=O)c1nc(Br)n[n-]1 44900741 171091627 /nfs/dbraw/zinc/09/16/27/171091627.db2.gz HDLLCASEDGLLHH-UHFFFAOYSA-N -1 3 190.988 -0.334 50 0 in-vitro ABAAHM O=c1[n-][nH]c(=O)n2cccc12 57217736 171100068 /nfs/dbraw/zinc/10/00/68/171100068.db2.gz VWKCMLFUVPXMBI-UHFFFAOYSA-N -1 3 151.125 -0.272 50 0 in-vitro ABAAHM NC(=O)c1nc(Cl)c[n-]c1=O 88190053 171101816 /nfs/dbraw/zinc/10/18/16/171101816.db2.gz XERRFWUVFFKJNT-UHFFFAOYSA-N -1 3 173.559 -0.066 50 0 in-vitro ABAAHM CN1CC(C(=O)[O-])C1 67176003 171104891 /nfs/dbraw/zinc/10/48/91/171104891.db2.gz OQTWISXQJKXTEM-UHFFFAOYSA-N -1 3 115.132 -0.367 50 0 in-vitro ABAAHM CN(C)c1nc(=O)[n-]cc1F 70461066 171106161 /nfs/dbraw/zinc/10/61/61/171106161.db2.gz ODSMLDZBFVDLKY-UHFFFAOYSA-N -1 3 157.148 -0.025 50 0 ABAAHM CCOC(=O)Cc1c[nH]c(=O)[n-]c1=O 72207168 171109987 /nfs/dbraw/zinc/10/99/87/171109987.db2.gz BTOLNVOZDUMQRF-UHFFFAOYSA-N -1 3 198.178 -0.831 50 0 in-vitro ABAAHM O=c1[nH][nH]c(=O)n1-c1ccc([O-])cc1 75581123 171114599 /nfs/dbraw/zinc/11/45/99/171114599.db2.gz BHJDBILLLRDWSS-UHFFFAOYSA-N -1 3 193.162 -0.441 50 0 in-vitro ABAAHM CC1(C)COC[C@@H](C(=O)[O-])N1 84308061 171131637 /nfs/dbraw/zinc/13/16/37/171131637.db2.gz SDSGLZNUYHLPEH-YFKPBYRVSA-N -1 3 159.185 -0.162 50 0 in-vitro ABAAHM CC1(C)COC[C@H](C(=O)[O-])N1 84308058 171131675 /nfs/dbraw/zinc/13/16/75/171131675.db2.gz SDSGLZNUYHLPEH-RXMQYKEDSA-N -1 3 159.185 -0.162 50 0 in-vitro ABAAHM O=C([O-])c1n[nH]c2c1CCNC2 84309588 171131830 /nfs/dbraw/zinc/13/18/30/171131830.db2.gz WKZRYUVJFYDZTP-UHFFFAOYSA-N -1 3 167.168 -0.246 50 0 ABAAHM O=c1[nH]c(=O)c2cc([O-])ccc2[nH]1 91692785 171135248 /nfs/dbraw/zinc/13/52/48/171135248.db2.gz MOTVHUMFMLEKPA-UHFFFAOYSA-N -1 3 178.147 -0.078 50 0 in-vitro ABAAHM O=c1[n-]cnn2ccnc12 95496320 171136272 /nfs/dbraw/zinc/13/62/72/171136272.db2.gz QMFPURRPZZSJPF-UHFFFAOYSA-N -1 3 136.114 -0.170 50 0 in-vitro ABAAHM O=c1[n-]cnc2nncn12 95642943 171136505 /nfs/dbraw/zinc/13/65/05/171136505.db2.gz YNMRYMXOQMVXAO-UHFFFAOYSA-N -1 3 137.102 -0.775 50 0 in-vitro ABAAHM COC1(C(=O)[O-])CNC1 95743466 171138624 /nfs/dbraw/zinc/13/86/24/171138624.db2.gz SYOIGABPTOWTOE-UHFFFAOYSA-N -1 3 131.131 -0.941 50 0 in-vitro ABAAHM O=C1[N-]C(=O)N2CSC[C@H]12 100164152 171144281 /nfs/dbraw/zinc/14/42/81/171144281.db2.gz VSHNGALPNIMBCM-GSVOUGTGSA-N -1 3 158.182 -0.389 50 0 in-vitro ABAAHM NCS(=O)[O-] 111895311 171153626 /nfs/dbraw/zinc/15/36/26/171153626.db2.gz ISLGHAYMGURDSU-UHFFFAOYSA-N -1 3 95.123 -0.876 50 0 ABAAHM O=C1C=C([O-])CC(CO)C1 111472266 171153636 /nfs/dbraw/zinc/15/36/36/171153636.db2.gz SCTDHKQILWZJEX-UHFFFAOYSA-N -1 3 142.154 -0.083 50 0 ABAAHM CCOC(=O)Cc1cc(=O)[n-]c(N)n1 401672 171206901 /nfs/dbraw/zinc/20/69/01/171206901.db2.gz INZMWPQMHAXKQR-UHFFFAOYSA-N -1 3 197.194 -0.542 50 0 ABAAHM CN(C)CCS(=O)(=O)[O-] 1671858 171207266 /nfs/dbraw/zinc/20/72/66/171207266.db2.gz CFAFEJHONLMPQY-UHFFFAOYSA-N -1 3 153.203 -0.564 50 0 in-vitro ABAAHM O=C1C=C(Br)C(=O)[N-]1 13379821 171216093 /nfs/dbraw/zinc/21/60/93/171216093.db2.gz QBLRHWLVSHLMSP-UHFFFAOYSA-N -1 3 175.969 -0.078 50 0 in-vitro ABAAHM CN(C)c1nc[n-]c(=O)c1N 40723582 207352692 /nfs/dbraw/zinc/35/26/92/207352692.db2.gz GDOVKJUKGIMEJN-UHFFFAOYSA-N -1 3 154.173 -0.582 50 0 in-vitro ABAAHM O=c1[n-]nnc2[nH]cnc12 1590017 229142649 /nfs/dbraw/zinc/14/26/49/229142649.db2.gz BTERLCQQBYXVIN-UHFFFAOYSA-N -1 3 137.102 -0.959 50 0 in-vitro ABAAHM O=C([O-])C1CN([C@@H]2CCOC2)C1 70569549 325605346 /nfs/dbraw/zinc/60/53/46/325605346.db2.gz CVHAZGXEAKWVLG-SSDOTTSWSA-N -1 3 171.196 -0.208 50 0 ABAAHM CC(C)[C@H](NC(=O)CN)C(=O)[O-] 1730674 342962958 /nfs/dbraw/zinc/96/29/58/342962958.db2.gz STKYPAFSDFAEPH-LURJTMIESA-N -1 3 174.200 -0.830 50 0 endogenous,in-man ABAAHM C=Cc1c[nH]c(=O)[n-]c1=O 16359 342924098 /nfs/dbraw/zinc/92/40/98/342924098.db2.gz ZRYZBEQILKESAW-UHFFFAOYSA-N -1 3 138.126 -0.294 50 0 in-vitro ABAAHM CN(C)c1c[nH]c(=O)[n-]c1=O 82298 342925819 /nfs/dbraw/zinc/92/58/19/342925819.db2.gz UUJYJQMSFALWBX-UHFFFAOYSA-N -1 3 155.157 -0.871 50 0 ABAAHM Cc1[nH]c(=O)[n-]c(=O)c1N(C)C 116522 342927326 /nfs/dbraw/zinc/92/73/26/342927326.db2.gz GWZXKLPZKYPMJN-UHFFFAOYSA-N -1 3 169.184 -0.562 50 0 ABAAHM CC(C)OC(=O)c1nnc(N)[n-]1 143184 342928082 /nfs/dbraw/zinc/92/80/82/342928082.db2.gz AJAVMVQLHPWYBA-UHFFFAOYSA-N -1 3 170.172 -0.048 50 0 ABAAHM CC(C)OC(=O)c1n[n-]c(N)n1 143184 342928083 /nfs/dbraw/zinc/92/80/83/342928083.db2.gz AJAVMVQLHPWYBA-UHFFFAOYSA-N -1 3 170.172 -0.048 50 0 ABAAHM CC(C)OC(=O)c1nc(N)n[n-]1 143184 342928084 /nfs/dbraw/zinc/92/80/84/342928084.db2.gz AJAVMVQLHPWYBA-UHFFFAOYSA-N -1 3 170.172 -0.048 50 0 ABAAHM O=C1[N-]C(=O)N2CSC[C@@H]12 170582 342931058 /nfs/dbraw/zinc/93/10/58/342931058.db2.gz VSHNGALPNIMBCM-VKHMYHEASA-N -1 3 158.182 -0.389 50 0 in-vitro ABAAHM CC(=O)Nc1c[nH]c(=O)[n-]c1=O 320186 342933235 /nfs/dbraw/zinc/93/32/35/342933235.db2.gz QJZBKZCJXPJZED-UHFFFAOYSA-N -1 3 169.140 -0.978 50 0 ABAAHM Cc1n[n-]c(=O)c2ncn(C)c12 391342 342936272 /nfs/dbraw/zinc/93/62/72/342936272.db2.gz IDKBZYLVJGKYAJ-UHFFFAOYSA-N -1 3 164.168 -0.035 50 0 ABAAHM CC(C)[C@@H]1NC(=O)[N-]C1=O 393726 342936960 /nfs/dbraw/zinc/93/69/60/342936960.db2.gz PBNUQCWZHRMSMS-BYPYZUCNSA-N -1 3 142.158 -0.150 50 0 biogenic,in-vitro ABAAHM CC(C)[C@H]1NC(=O)[N-]C1=O 393727 342937186 /nfs/dbraw/zinc/93/71/86/342937186.db2.gz PBNUQCWZHRMSMS-SCSAIBSYSA-N -1 3 142.158 -0.150 50 0 biogenic,in-vitro ABAAHM Cc1[nH]c(=O)[n-]c(=O)c1C=O 497338 342940070 /nfs/dbraw/zinc/94/00/70/342940070.db2.gz VOXFLZILKSTBGC-UHFFFAOYSA-N -1 3 154.125 -0.816 50 0 in-vitro ABAAHM O=c1c(=O)n(O)c2ccccc2n1[O-] 506453 342940378 /nfs/dbraw/zinc/94/03/78/342940378.db2.gz UOOBPWKQJFEXQO-UHFFFAOYSA-N -1 3 194.146 -0.362 50 0 ABAAHM Cc1cc(=O)oc(=O)[n-]1 532355 342940681 /nfs/dbraw/zinc/94/06/81/342940681.db2.gz OIAKGMHQBFLCTH-UHFFFAOYSA-N -1 3 127.099 -0.363 50 0 ABAAHM CC(=O)C[C@@H](N)C(=O)[O-] 901723 342942100 /nfs/dbraw/zinc/94/21/00/342942100.db2.gz QUCHWTCTBHQQDU-SCSAIBSYSA-N -1 3 131.131 -0.623 50 0 in-vitro ABAAHM CC(C)[C@@H](N)C(=O)NCC(=O)[O-] 1569724 342948148 /nfs/dbraw/zinc/94/81/48/342948148.db2.gz IOUPEELXVYPCPG-ZCFIWIBFSA-N -1 3 174.200 -0.830 50 0 endogenous,in-man ABAAHM CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] 1575503 342948336 /nfs/dbraw/zinc/94/83/36/342948336.db2.gz LIWMQSWFLXEGMA-RITPCOANSA-N -1 3 188.227 -0.441 50 0 endogenous,in-man ABAAHM CC[C@H](C)[C@H](NC(=O)CN)C(=O)[O-] 1575508 342948515 /nfs/dbraw/zinc/94/85/15/342948515.db2.gz KGVHCTWYMPWEGN-FSPLSTOPSA-N -1 3 188.227 -0.439 50 0 endogenous,in-man ABAAHM CC(C)[C@@H](NC(=O)[C@H](C)N)C(=O)[O-] 1575506 342948547 /nfs/dbraw/zinc/94/85/47/342948547.db2.gz LIWMQSWFLXEGMA-NTSWFWBYSA-N -1 3 188.227 -0.441 50 0 endogenous,in-man ABAAHM CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)[O-] 1578617 342948744 /nfs/dbraw/zinc/94/87/44/342948744.db2.gz HSRXSKHRSXRCFC-WDSKDSINSA-N -1 3 188.227 -0.441 50 0 endogenous,in-man ABAAHM CC[C@H](C)[C@H](N)C(=O)NCC(=O)[O-] 1590840 342949996 /nfs/dbraw/zinc/94/99/96/342949996.db2.gz UCGDDTHMMVWVMV-FSPLSTOPSA-N -1 3 188.227 -0.439 50 0 endogenous,in-man ABAAHM O=c1cc(Br)[nH]c(=O)[n-]1 1597571 342950333 /nfs/dbraw/zinc/95/03/33/342950333.db2.gz YQJUVVITEPKZTL-UHFFFAOYSA-N -1 3 190.984 -0.174 50 0 in-vitro ABAAHM CC(C)[C@H](N)C(=O)NCC(=O)[O-] 1605643 342951528 /nfs/dbraw/zinc/95/15/28/342951528.db2.gz IOUPEELXVYPCPG-LURJTMIESA-N -1 3 174.200 -0.830 50 0 endogenous,in-man ABAAHM O=c1[n-]c(=O)c2ncsc2[nH]1 1619203 342952786 /nfs/dbraw/zinc/95/27/86/342952786.db2.gz XYKSLGUQLMACHQ-UHFFFAOYSA-N -1 3 169.165 -0.327 50 0 in-vitro ABAAHM NCC(=O)N1CCC[C@H]1C(=O)[O-] 1637972 342953436 /nfs/dbraw/zinc/95/34/36/342953436.db2.gz KZNQNBZMBZJQJO-YFKPBYRVSA-N -1 3 172.184 -0.979 50 0 endogenous,in-man ABAAHM CC[C@@H]1NC(=O)[N-]C1=O 1701821 342960276 /nfs/dbraw/zinc/96/02/76/342960276.db2.gz RSBRXBZGVHQUJK-VKHMYHEASA-N -1 3 128.131 -0.396 50 0 in-vitro ABAAHM CCCC[C@H](NC(=O)CN)C(=O)[O-] 1707738 342960933 /nfs/dbraw/zinc/96/09/33/342960933.db2.gz XVUIZOUTLADVIH-LURJTMIESA-N -1 3 188.227 -0.295 50 0 biogenic,in-vitro ABAAHM CC(C)[C@@H](NC(=O)CN)C(=O)[O-] 1711140 342961352 /nfs/dbraw/zinc/96/13/52/342961352.db2.gz STKYPAFSDFAEPH-ZCFIWIBFSA-N -1 3 174.200 -0.830 50 0 endogenous,in-man ABAAHM CC(C)[C@@H](O)[C@H](N)C(=O)[O-] 1715387 342961522 /nfs/dbraw/zinc/96/15/22/342961522.db2.gz ZAYJDMWJYCTABM-CRCLSJGQSA-N -1 3 147.174 -0.585 50 0 in-vitro ABAAHM CC(C)[C@H](O)[C@H](N)C(=O)[O-] 1715386 342961608 /nfs/dbraw/zinc/96/16/08/342961608.db2.gz ZAYJDMWJYCTABM-WHFBIAKZSA-N -1 3 147.174 -0.585 50 0 in-vivo ABAAHM CC(C)[C@@H](O)[C@@H](N)C(=O)[O-] 1715389 342961687 /nfs/dbraw/zinc/96/16/87/342961687.db2.gz ZAYJDMWJYCTABM-RFZPGFLSSA-N -1 3 147.174 -0.585 50 0 in-vitro ABAAHM CC(C)[C@H](O)[C@@H](N)C(=O)[O-] 1715388 342961714 /nfs/dbraw/zinc/96/17/14/342961714.db2.gz ZAYJDMWJYCTABM-UHNVWZDZSA-N -1 3 147.174 -0.585 50 0 in-vitro ABAAHM CN(C)CCNC(=O)CCC(=O)[O-] 2025650 342967166 /nfs/dbraw/zinc/96/71/66/342967166.db2.gz JCEDFENUDVHGNH-UHFFFAOYSA-N -1 3 188.227 -0.471 50 0 ABAAHM CC[C@@H](O)[C@@H](N)C(=O)[O-] 2020211 342967194 /nfs/dbraw/zinc/96/71/94/342967194.db2.gz LGVJIYCMHMKTPB-QWWZWVQMSA-N -1 3 133.147 -0.831 50 0 in-vitro ABAAHM CC[C@H](O)[C@@H](N)C(=O)[O-] 2020210 342967202 /nfs/dbraw/zinc/96/72/02/342967202.db2.gz LGVJIYCMHMKTPB-IUYQGCFVSA-N -1 3 133.147 -0.831 50 0 in-vitro ABAAHM CC[C@@H](O)[C@H](N)C(=O)[O-] 2020209 342967255 /nfs/dbraw/zinc/96/72/55/342967255.db2.gz LGVJIYCMHMKTPB-DMTCNVIQSA-N -1 3 133.147 -0.831 50 0 in-vitro ABAAHM CC[C@H](O)[C@H](N)C(=O)[O-] 2020208 342967315 /nfs/dbraw/zinc/96/73/15/342967315.db2.gz LGVJIYCMHMKTPB-IMJSIDKUSA-N -1 3 133.147 -0.831 50 0 in-vitro ABAAHM CC[C@H]1NC(=O)[N-]C1=O 2036685 342968256 /nfs/dbraw/zinc/96/82/56/342968256.db2.gz RSBRXBZGVHQUJK-GSVOUGTGSA-N -1 3 128.131 -0.396 50 0 in-vitro ABAAHM CCCC[C@@H](NC(=O)CN)C(=O)[O-] 2121192 342969759 /nfs/dbraw/zinc/96/97/59/342969759.db2.gz XVUIZOUTLADVIH-ZCFIWIBFSA-N -1 3 188.227 -0.295 50 0 biogenic,in-vitro ABAAHM Cc1cc(C)n(C[C@H](N)C(=O)[O-])n1 2530202 342974702 /nfs/dbraw/zinc/97/47/02/342974702.db2.gz OGCOTCIFUYQEAM-ZETCQYMHSA-N -1 3 183.211 -0.088 50 0 in-vitro ABAAHM CC[C@H](NC(=O)[C@H](C)N)C(=O)[O-] 2556516 342976313 /nfs/dbraw/zinc/97/63/13/342976313.db2.gz SZFTXLCIIZILGB-WHFBIAKZSA-N -1 3 174.200 -0.687 50 0 in-vitro ABAAHM Cc1nn2cnnc2[n-]c1=O 3888383 342986011 /nfs/dbraw/zinc/98/60/11/342986011.db2.gz MRSFSHLNBRKNOK-UHFFFAOYSA-N -1 3 151.129 -0.467 50 0 in-vitro ABAAHM Cc1c([O-])nc(N)[nH]c1=O 4262120 342989779 /nfs/dbraw/zinc/98/97/79/342989779.db2.gz JAJGJSALTQUCAJ-UHFFFAOYSA-N -1 3 141.130 -0.566 50 0 in-vitro ABAAHM C[C@H](N)C(=O)N1CCC[C@H]1C(=O)[O-] 4521128 342992269 /nfs/dbraw/zinc/99/22/69/342992269.db2.gz WPWUFUBLGADILS-WDSKDSINSA-N -1 3 186.211 -0.591 50 0 endogenous,in-man ABAAHM CNCC(=O)N[C@H](C(=O)[O-])C(C)C 4760562 342994796 /nfs/dbraw/zinc/99/47/96/342994796.db2.gz RKFDDGJNGWLYNF-ZETCQYMHSA-N -1 3 188.227 -0.569 50 0 ABAAHM CC[C@@H](N)C(=O)N[C@H](C)C(=O)[O-] 4760521 342994823 /nfs/dbraw/zinc/99/48/23/342994823.db2.gz CXIYNQMIFYYQJC-RFZPGFLSSA-N -1 3 174.200 -0.687 50 0 ABAAHM CC[C@H](N)C(=O)N[C@H](C)C(=O)[O-] 4760520 342994884 /nfs/dbraw/zinc/99/48/84/342994884.db2.gz CXIYNQMIFYYQJC-UHNVWZDZSA-N -1 3 174.200 -0.687 50 0 ABAAHM CC[C@H](N)C(=O)N[C@@H](C)C(=O)[O-] 4760518 342994896 /nfs/dbraw/zinc/99/48/96/342994896.db2.gz CXIYNQMIFYYQJC-WHFBIAKZSA-N -1 3 174.200 -0.687 50 0 ABAAHM C[C@@]1(O)NC(=O)[N-]C(=O)C1(F)F 4844114 342996594 /nfs/dbraw/zinc/99/65/94/342996594.db2.gz CQJHEEWIMNZNFK-BYPYZUCNSA-N -1 3 180.110 -0.830 50 0 ABAAHM C[C@]1(O)NC(=O)[N-]C(=O)C1(F)F 4844115 342996633 /nfs/dbraw/zinc/99/66/33/342996633.db2.gz CQJHEEWIMNZNFK-SCSAIBSYSA-N -1 3 180.110 -0.830 50 0 ABAAHM Cc1cc(=O)[n-]c(NCCN)n1 5926654 343009896 /nfs/dbraw/zinc/00/98/96/343009896.db2.gz PZDMORWTEHGVJY-UHFFFAOYSA-N -1 3 168.200 -0.551 50 0 ABAAHM CN1CC(=O)[N-]C1=O 5966178 343010704 /nfs/dbraw/zinc/01/07/04/343010704.db2.gz RHYBFKMFHLPQPH-UHFFFAOYSA-N -1 3 114.104 -0.832 50 0 endogenous,in-man ABAAHM Cc1n[n-]c(=O)c2nnn(C)c12 6280230 343013858 /nfs/dbraw/zinc/01/38/58/343013858.db2.gz NBLAHHGLLBNURQ-UHFFFAOYSA-N -1 3 165.156 -0.640 50 0 ABAAHM Cc1nc(N(C)C)[n-]c(=O)c1CCO 8468581 343018727 /nfs/dbraw/zinc/01/87/27/343018727.db2.gz WBRQXCQBTMQQKI-UHFFFAOYSA-N -1 3 197.238 -0.321 50 0 ABAAHM Cc1nc[n-]c(=O)c1CCO 8462039 343018731 /nfs/dbraw/zinc/01/87/31/343018731.db2.gz OFMQXFQJWNNCQG-UHFFFAOYSA-N -1 3 154.169 -0.387 50 0 ABAAHM Cc1nc(N)[n-]c(=O)c1C 8622311 343018946 /nfs/dbraw/zinc/01/89/46/343018946.db2.gz APWRLAZEMYLHKZ-UHFFFAOYSA-N -1 3 139.158 -0.031 50 0 in-vitro ABAAHM Cc1cc(=O)[n-]c(NCCO)n1 12649637 343032017 /nfs/dbraw/zinc/03/20/17/343032017.db2.gz VXSHJVACJPMVSL-UHFFFAOYSA-N -1 3 169.184 -0.517 50 0 ABAAHM Cc1nc(C)c(CCO)c(=O)[n-]1 12653144 343032028 /nfs/dbraw/zinc/03/20/28/343032028.db2.gz NWJMOPQMBUDEJB-UHFFFAOYSA-N -1 3 168.196 -0.078 50 0 ABAAHM CCC(=O)C[C@@H](N)C(=O)[O-] 13356136 343034110 /nfs/dbraw/zinc/03/41/10/343034110.db2.gz ZURAMQLBGKXPOZ-RXMQYKEDSA-N -1 3 145.158 -0.233 50 0 in-vitro ABAAHM CCC(=O)C[C@H](N)C(=O)[O-] 13356132 343034261 /nfs/dbraw/zinc/03/42/61/343034261.db2.gz ZURAMQLBGKXPOZ-YFKPBYRVSA-N -1 3 145.158 -0.233 50 0 in-vitro ABAAHM C[C@H]1CNc2nc(N)[n-]c(=O)c2N1 13508950 343035258 /nfs/dbraw/zinc/03/52/58/343035258.db2.gz HWOZEJJVUCALGB-VKHMYHEASA-N -1 3 181.199 -0.422 50 0 endogenous,in-man ABAAHM Cc1nc2[n-]ncc2c(=O)[nH]1 17352565 343046399 /nfs/dbraw/zinc/04/63/99/343046399.db2.gz OCEQBYVMMNGTIV-UHFFFAOYSA-N -1 3 150.141 -0.045 50 0 in-vitro ABAAHM Cc1cnc(N)[n-]c1=O 17322277 343046403 /nfs/dbraw/zinc/04/64/03/343046403.db2.gz YKUFMYSNUQLIQS-UHFFFAOYSA-N -1 3 125.131 -0.339 50 0 in-vitro ABAAHM Cc1nc(N)[n-]c(=O)c1CCO 18178968 343048396 /nfs/dbraw/zinc/04/83/96/343048396.db2.gz OJXFZYFYTJJGFU-UHFFFAOYSA-N -1 3 169.184 -0.805 50 0 in-vitro ABAAHM Cc1cc(=O)[n-]c(CN)n1 19089801 343049775 /nfs/dbraw/zinc/04/97/75/343049775.db2.gz NQUHWZJWGWWYGB-UHFFFAOYSA-N -1 3 139.158 -0.463 50 0 in-vitro ABAAHM CN1CCN(CC(=O)[O-])CC1 19370162 343053324 /nfs/dbraw/zinc/05/33/24/343053324.db2.gz JCXZKUZXVQKENT-UHFFFAOYSA-N -1 3 158.201 -0.682 50 0 in-vitro ABAAHM CN1CCN(CCC(=O)[O-])CC1 19362216 343053597 /nfs/dbraw/zinc/05/35/97/343053597.db2.gz JSHLMMUXJIDENZ-UHFFFAOYSA-N -1 3 172.228 -0.292 50 0 in-vitro ABAAHM CCc1cc(=O)[n-]c(NCCN)n1 19689797 343058479 /nfs/dbraw/zinc/05/84/79/343058479.db2.gz PENSCUNKTNTVRT-UHFFFAOYSA-N -1 3 182.227 -0.297 50 0 ABAAHM CN1CCN(C)[C@@H](CC(=O)[O-])C1 19735416 343059299 /nfs/dbraw/zinc/05/92/99/343059299.db2.gz KOKQHWWFKGJYCZ-ZETCQYMHSA-N -1 3 172.228 -0.293 50 0 ABAAHM C[C@H](C(=O)[O-])N1CCN(C)CC1 19822131 343061351 /nfs/dbraw/zinc/06/13/51/343061351.db2.gz LZRLSYGKEOASIP-SSDOTTSWSA-N -1 3 172.228 -0.293 50 0 in-vitro ABAAHM CN(C)C[P@@](=O)([O-])CN(C)C=O 19996272 343065911 /nfs/dbraw/zinc/06/59/11/343065911.db2.gz YCLVOFMZUPLMAA-UHFFFAOYSA-N -1 3 194.171 -0.178 50 0 ABAAHM CN(C)CCn1nn[n-]c1=S 20283546 343071175 /nfs/dbraw/zinc/07/11/75/343071175.db2.gz ODDAWJGQWOGBCX-UHFFFAOYSA-N -1 3 173.245 -0.477 50 0 in-vitro ABAAHM Cc1ncc(N)c(=O)[n-]1 20387787 343072885 /nfs/dbraw/zinc/07/28/85/343072885.db2.gz AIFSFPXTFOBDNI-UHFFFAOYSA-N -1 3 125.131 -0.339 50 0 in-vitro ABAAHM CN(C)CCn1cc(C(=O)[O-])nn1 20596825 343074912 /nfs/dbraw/zinc/07/49/12/343074912.db2.gz SKYLJQFZVSJJJX-UHFFFAOYSA-N -1 3 184.199 -0.462 50 0 in-vitro ABAAHM O=C1[N-]C(=O)[C@H](C2CCC(O)CC2)N1 25721131 343087185 /nfs/dbraw/zinc/08/71/85/343087185.db2.gz HBYQRGOBVAFPPQ-AHXFUIDQSA-N -1 3 198.222 -0.255 50 0 ABAAHM CC[C@@H](NC(=O)[C@@H](C)N)C(=O)[O-] 27647385 343091087 /nfs/dbraw/zinc/09/10/87/343091087.db2.gz SZFTXLCIIZILGB-RFZPGFLSSA-N -1 3 174.200 -0.687 50 0 ABAAHM CC[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] 27647391 343091373 /nfs/dbraw/zinc/09/13/73/343091373.db2.gz SZFTXLCIIZILGB-UHNVWZDZSA-N -1 3 174.200 -0.687 50 0 ABAAHM CC[C@@H](NC(=O)[C@H](C)N)C(=O)[O-] 27647396 343091401 /nfs/dbraw/zinc/09/14/01/343091401.db2.gz SZFTXLCIIZILGB-CRCLSJGQSA-N -1 3 174.200 -0.687 50 0 ABAAHM CCc1cc(=O)[n-]c(N)n1 30714364 343092760 /nfs/dbraw/zinc/09/27/60/343092760.db2.gz QDSSWFSXBZSFQO-UHFFFAOYSA-N -1 3 139.158 -0.086 50 0 in-vitro ABAAHM Cc1nc2c(c(=O)[n-]1)CNCC2 34135550 343111727 /nfs/dbraw/zinc/11/17/27/343111727.db2.gz RVZBURGBHNSVIF-UHFFFAOYSA-N -1 3 165.196 -0.276 50 0 in-vitro ABAAHM CCCCO[C@@H]1NC(=O)[N-]C1=O 34310506 343116362 /nfs/dbraw/zinc/11/63/62/343116362.db2.gz WGPCENSZJMNIQD-LURJTMIESA-N -1 3 172.184 -0.031 50 0 ABAAHM C[C@H](CN1CCN(C)CC1)C(=O)[O-] 35759288 343138343 /nfs/dbraw/zinc/13/83/43/343138343.db2.gz PXIPVDJAXDUQCH-MRVPVSSYSA-N -1 3 186.255 -0.046 50 0 ABAAHM CN(C)CCn1cc(CC(=O)[O-])nn1 36719733 343148291 /nfs/dbraw/zinc/14/82/91/343148291.db2.gz AYEAUTDLVUPSFE-UHFFFAOYSA-N -1 3 198.226 -0.533 50 0 ABAAHM CC(C)N1CC(=O)[N-]C1=O 37475222 343170405 /nfs/dbraw/zinc/17/04/05/343170405.db2.gz LTJKEWJBNJGKCM-UHFFFAOYSA-N -1 3 142.158 -0.053 50 0 ABAAHM CN1CC[C@H](Cn2nn[n-]c2=S)C1 37485241 343171295 /nfs/dbraw/zinc/17/12/95/343171295.db2.gz BOABXJJNDIKUDM-LURJTMIESA-N -1 3 199.283 -0.087 50 0 in-vitro ABAAHM CN1CC[C@@H](Cn2nn[n-]c2=S)C1 37485242 343171397 /nfs/dbraw/zinc/17/13/97/343171397.db2.gz BOABXJJNDIKUDM-ZCFIWIBFSA-N -1 3 199.283 -0.087 50 0 in-vitro ABAAHM Cc1c(N)nc[n-]c1=O 39053130 343194284 /nfs/dbraw/zinc/19/42/84/343194284.db2.gz USUKYQBTLDFRBC-UHFFFAOYSA-N -1 3 125.131 -0.339 50 0 in-vitro ABAAHM Cc1nc(NN)cc(=O)[n-]1 39053354 343194362 /nfs/dbraw/zinc/19/43/62/343194362.db2.gz RSZIADAQOIEXHP-UHFFFAOYSA-N -1 3 140.146 -0.636 50 0 ABAAHM CC1(C)CN[C@H](C(=O)[O-])CO1 39058083 343194656 /nfs/dbraw/zinc/19/46/56/343194656.db2.gz GNGXTWQIBWAVCJ-YFKPBYRVSA-N -1 3 159.185 -0.162 50 0 in-vitro ABAAHM Cc1cnn(C[C@H](N)C(=O)[O-])c1 39058726 343194705 /nfs/dbraw/zinc/19/47/05/343194705.db2.gz JXRHDPPYXAWPOT-LURJTMIESA-N -1 3 169.184 -0.397 50 0 biogenic,in-vitro ABAAHM Cc1cnn(C[C@@H](N)C(=O)[O-])c1 39058727 343194874 /nfs/dbraw/zinc/19/48/74/343194874.db2.gz JXRHDPPYXAWPOT-ZCFIWIBFSA-N -1 3 169.184 -0.397 50 0 biogenic,in-vitro ABAAHM Cn1c([O-])coc1=O 39199444 343205846 /nfs/dbraw/zinc/20/58/46/343205846.db2.gz SHZGPUUYVAWLLN-UHFFFAOYSA-N -1 3 115.088 -0.405 50 0 ABAAHM CN1CCN(C2(C(=O)[O-])CC2)CC1 40544617 343220027 /nfs/dbraw/zinc/22/00/27/343220027.db2.gz MRHYWUGHRMFLSJ-UHFFFAOYSA-N -1 3 184.239 -0.149 50 0 ABAAHM Cc1nc2c(c(=O)[n-]1)CNC2 42784268 343249681 /nfs/dbraw/zinc/24/96/81/343249681.db2.gz RFQURUYEKTZMMR-UHFFFAOYSA-N -1 3 151.169 -0.318 50 0 ABAAHM CCc1nc2c(c(=O)[n-]1)CNC2 42784269 343249866 /nfs/dbraw/zinc/24/98/66/343249866.db2.gz YZUJILQYCPEUSX-UHFFFAOYSA-N -1 3 165.196 -0.065 50 0 ABAAHM CNC(=O)c1nc(Cl)n[n-]1 44891240 343270066 /nfs/dbraw/zinc/27/00/66/343270066.db2.gz KAVCFTFVLRFCHM-UHFFFAOYSA-N -1 3 160.564 -0.182 50 0 in-vitro ABAAHM Cc1[nH]c(N)nc1C(=O)[O-] 44881897 343270138 /nfs/dbraw/zinc/27/01/38/343270138.db2.gz ZYZQRADODJXSOS-UHFFFAOYSA-N -1 3 141.130 -0.001 50 0 ABAAHM Cc1cc(C)n(C[C@@H](N)C(=O)[O-])n1 45433649 343271906 /nfs/dbraw/zinc/27/19/06/343271906.db2.gz OGCOTCIFUYQEAM-SSDOTTSWSA-N -1 3 183.211 -0.088 50 0 in-vitro ABAAHM CN1CCN(C/C=C/C(=O)[O-])CC1 51859347 343294500 /nfs/dbraw/zinc/29/45/00/343294500.db2.gz NCLGAECLOUYEEU-NSCUHMNNSA-N -1 3 184.239 -0.125 50 0 in-vitro ABAAHM CN1CC=C[C@H]1C(=O)[O-] 54956887 343332120 /nfs/dbraw/zinc/33/21/20/343332120.db2.gz IXTVQMZAYAYIJB-YFKPBYRVSA-N -1 3 127.143 -0.059 50 0 ABAAHM CN1CC=C[C@@H]1C(=O)[O-] 54956885 343332384 /nfs/dbraw/zinc/33/23/84/343332384.db2.gz IXTVQMZAYAYIJB-RXMQYKEDSA-N -1 3 127.143 -0.059 50 0 ABAAHM CC1=CS(=O)(=O)C(=O)[N-]1 67351059 343410763 /nfs/dbraw/zinc/41/07/63/343410763.db2.gz BJCPSDFAQUFIGY-UHFFFAOYSA-N -1 3 147.155 -0.014 50 0 ABAAHM O=C1[N-]C(=O)[C@@]2(CCCOC2)N1 70014706 343466384 /nfs/dbraw/zinc/46/63/84/343466384.db2.gz IRPHDQIHTXMWNA-ZETCQYMHSA-N -1 3 170.168 -0.625 50 0 ABAAHM C[C@@]1(c2cnccn2)NC(=O)[N-]C1=O 70026047 343467400 /nfs/dbraw/zinc/46/74/00/343467400.db2.gz RCZDHMXYVAFTMF-QMMMGPOBSA-N -1 3 192.178 -0.469 50 0 in-vitro ABAAHM C[C@]1(c2cnccn2)NC(=O)[N-]C1=O 70026049 343467536 /nfs/dbraw/zinc/46/75/36/343467536.db2.gz RCZDHMXYVAFTMF-MRVPVSSYSA-N -1 3 192.178 -0.469 50 0 in-vitro ABAAHM C[C@H](N)c1nccc(=O)[n-]1 71024797 343549156 /nfs/dbraw/zinc/54/91/56/343549156.db2.gz DNMUOLDVHMTPTH-BYPYZUCNSA-N -1 3 139.158 -0.210 50 0 ABAAHM C[C@H]1OCCN[C@@H]1C(=O)[O-] 71478197 343553627 /nfs/dbraw/zinc/55/36/27/343553627.db2.gz FTVXLBDGIPTBCP-UHNVWZDZSA-N -1 3 145.158 -0.552 50 0 in-vitro ABAAHM NCc1cc(=O)[n-]c(=S)[nH]1 74342360 343572818 /nfs/dbraw/zinc/57/28/18/343572818.db2.gz XZQWRLACBKLFTH-UHFFFAOYSA-N -1 3 157.198 -0.109 50 0 ABAAHM CN1CC[C@H](OCC(=O)[O-])C1 79394076 343587603 /nfs/dbraw/zinc/58/76/03/343587603.db2.gz OZNOUUOWJLOZJM-LURJTMIESA-N -1 3 159.185 -0.208 50 0 ABAAHM CN1CC[C@@H](OCC(=O)[O-])C1 79394079 343588054 /nfs/dbraw/zinc/58/80/54/343588054.db2.gz OZNOUUOWJLOZJM-ZCFIWIBFSA-N -1 3 159.185 -0.208 50 0 ABAAHM Cc1c([C@@H](N)C(=O)[O-])cnn1C 82401557 343601311 /nfs/dbraw/zinc/60/13/11/343601311.db2.gz IXBXTYHVOPUUSF-ZCFIWIBFSA-N -1 3 169.184 -0.187 50 0 in-vitro ABAAHM Cc1c([C@H](N)C(=O)[O-])cnn1C 82401556 343601360 /nfs/dbraw/zinc/60/13/60/343601360.db2.gz IXBXTYHVOPUUSF-LURJTMIESA-N -1 3 169.184 -0.187 50 0 in-vitro ABAAHM Cn1[n-]c(CN)cc1=O 82411329 343603093 /nfs/dbraw/zinc/60/30/93/343603093.db2.gz WHYARFURQHZIJX-UHFFFAOYSA-N -1 3 127.147 -0.837 50 0 in-vitro ABAAHM N[C@@H](C(=O)[O-])[C@H]1CCCCO1 84226420 343632525 /nfs/dbraw/zinc/63/25/25/343632525.db2.gz PDUNXALRJLMKMJ-PHDIDXHHSA-N -1 3 159.185 -0.033 50 0 ABAAHM N[C@H](C(=O)[O-])[C@@H]1CCCCO1 84226411 343632539 /nfs/dbraw/zinc/63/25/39/343632539.db2.gz PDUNXALRJLMKMJ-WDSKDSINSA-N -1 3 159.185 -0.033 50 0 ABAAHM N[C@H](C(=O)[O-])[C@H]1CCCCO1 84226412 343632739 /nfs/dbraw/zinc/63/27/39/343632739.db2.gz PDUNXALRJLMKMJ-RITPCOANSA-N -1 3 159.185 -0.033 50 0 ABAAHM C[C@H]1CN[C@H](C(=O)[O-])CO1 84308036 343633509 /nfs/dbraw/zinc/63/35/09/343633509.db2.gz BIOFPDNBUUHVRE-WHFBIAKZSA-N -1 3 145.158 -0.552 50 0 ABAAHM C[C@]1(C(=O)[O-])COCCN1 84308089 343633495 /nfs/dbraw/zinc/63/34/95/343633495.db2.gz SHCBJTXLTBRKHM-ZCFIWIBFSA-N -1 3 145.158 -0.551 50 0 ABAAHM CC[C@@]1(C(=O)[O-])COCCN1 84308099 343633676 /nfs/dbraw/zinc/63/36/76/343633676.db2.gz VLJZQDDNOFFEQM-ZETCQYMHSA-N -1 3 159.185 -0.160 50 0 in-vitro ABAAHM C[C@H]1COC[C@@H](C(=O)[O-])N1 84308055 343633734 /nfs/dbraw/zinc/63/37/34/343633734.db2.gz GGBFJECGJQKNBL-WHFBIAKZSA-N -1 3 145.158 -0.552 50 0 ABAAHM CC[C@]1(C(=O)[O-])COCCN1 84308095 343633750 /nfs/dbraw/zinc/63/37/50/343633750.db2.gz VLJZQDDNOFFEQM-SSDOTTSWSA-N -1 3 159.185 -0.160 50 0 in-vitro ABAAHM C[C@@]1(C(=O)[O-])COCCN1 84308092 343633798 /nfs/dbraw/zinc/63/37/98/343633798.db2.gz SHCBJTXLTBRKHM-LURJTMIESA-N -1 3 145.158 -0.551 50 0 ABAAHM C[C@H]1COC[C@H](C(=O)[O-])N1 84308045 343633820 /nfs/dbraw/zinc/63/38/20/343633820.db2.gz GGBFJECGJQKNBL-CRCLSJGQSA-N -1 3 145.158 -0.552 50 0 ABAAHM Cc1ncc(CO)c(=O)[n-]1 85345419 343642801 /nfs/dbraw/zinc/64/28/01/343642801.db2.gz VWQIVGGLUAMHRO-YFKPBYRVSA-N -1 3 140.142 -0.376 50 0 ABAAHM Cc1ncc(CO)c(=O)[n-]1 85345420 343642829 /nfs/dbraw/zinc/64/28/29/343642829.db2.gz VWQIVGGLUAMHRO-RXMQYKEDSA-N -1 3 140.142 -0.376 50 0 ABAAHM Cc1c([C@@H]2NC(=O)[N-]C2=O)cnn1C 86552199 343652453 /nfs/dbraw/zinc/65/24/53/343652453.db2.gz MAMKDDJKXZRTPY-LURJTMIESA-N -1 3 194.194 -0.391 50 0 in-vitro ABAAHM C[C@H]1CN2CCN1[C@H](C(=O)[O-])C2 88611778 343671922 /nfs/dbraw/zinc/67/19/22/343671922.db2.gz LSSJDWLNVHJYHJ-BQBZGAKWSA-N -1 3 170.212 -0.541 50 0 in-vitro ABAAHM CN1CCN(C)[C@H](C(=O)[O-])C1 95202020 343682596 /nfs/dbraw/zinc/68/25/96/343682596.db2.gz LPYACEXPSBVYAC-LURJTMIESA-N -1 3 158.201 -0.683 50 0 in-vitro ABAAHM C[C@H]1OCc2c1[nH]c(=O)[n-]c2=O 95704785 343685533 /nfs/dbraw/zinc/68/55/33/343685533.db2.gz KELWGDXZMQEQPH-GSVOUGTGSA-N -1 3 168.152 -0.346 50 0 ABAAHM CC1(C)OCc2c1[nH]c(=O)[n-]c2=O 95829766 343687960 /nfs/dbraw/zinc/68/79/60/343687960.db2.gz WYLAWKQTHMSMCP-UHFFFAOYSA-N -1 3 182.179 -0.172 50 0 ABAAHM CN(C)CCN1C(=O)[N-]C(=O)C1=O 96111312 343694958 /nfs/dbraw/zinc/69/49/58/343694958.db2.gz NGOVCUVVUDBLMX-UHFFFAOYSA-N -1 3 185.183 -0.533 50 0 ABAAHM Cc1cc(=O)n2nc(N)[n-]c2n1 100001617 343707706 /nfs/dbraw/zinc/70/77/06/343707706.db2.gz PQJWDADCCRTLQZ-UHFFFAOYSA-N -1 3 165.156 -0.692 50 0 in-vitro ABAAHM Cc1cc(=O)[nH][n-]1 100005230 343708372 /nfs/dbraw/zinc/70/83/72/343708372.db2.gz NHLAPJMCARJFOG-UHFFFAOYSA-N -1 3 98.105 -0.118 50 0 in-vitro ABAAHM Cc1c[n-][nH]c1=O 100114731 343711261 /nfs/dbraw/zinc/71/12/61/343711261.db2.gz GWYFIIHULJCWMO-VKHMYHEASA-N -1 3 98.105 -0.262 50 0 in-vitro ABAAHM Cc1cc([O-])c2nncn2n1 100208483 343712724 /nfs/dbraw/zinc/71/27/24/343712724.db2.gz VVQUAWREPHCLDH-UHFFFAOYSA-N -1 3 150.141 -0.274 50 0 in-vitro ABAAHM Cc1cc(=O)c2nncn2[n-]1 100208483 343712725 /nfs/dbraw/zinc/71/27/25/343712725.db2.gz VVQUAWREPHCLDH-UHFFFAOYSA-N -1 3 150.141 -0.274 50 0 in-vitro ABAAHM O=c1c2c([n-]n3cnnc13)CCC2 100236271 343713542 /nfs/dbraw/zinc/71/35/42/343713542.db2.gz KDHXRZNCXNZASM-UHFFFAOYSA-N -1 3 176.179 -0.094 50 0 ABAAHM Cc1[n-][nH]c(=O)c1CN 100285960 343714811 /nfs/dbraw/zinc/71/48/11/343714811.db2.gz SLRAMJQVDAKORR-SCSAIBSYSA-N -1 3 127.147 -0.933 50 0 ABAAHM Cc1c([O-])nc(CC[NH3+])[n-]c1=O 100464449 343717356 /nfs/dbraw/zinc/71/73/56/343717356.db2.gz ZJACNWXRJUIJHH-UHFFFAOYSA-N -1 3 169.184 -0.974 50 0 in-vitro ABAAHM CCc1cc(=O)n2nc(N)[n-]c2n1 100615657 343718975 /nfs/dbraw/zinc/71/89/75/343718975.db2.gz TTZGWBGIWYZODB-UHFFFAOYSA-N -1 3 179.183 -0.438 50 0 in-vitro ABAAHM O=c1c2nc[n-]c2[n-]c[n+]1O 100653275 343719739 /nfs/dbraw/zinc/71/97/39/343719739.db2.gz CTDZUHPRCRCVDS-UHFFFAOYSA-N -1 3 152.113 -0.703 50 0 ABAAHM O=c1c2[n-]cnc2[n-]c[n+]1O 100653275 343719744 /nfs/dbraw/zinc/71/97/44/343719744.db2.gz CTDZUHPRCRCVDS-UHFFFAOYSA-N -1 3 152.113 -0.703 50 0 ABAAHM Cc1[n-]n2cnnc2c(=O)c1N 100931108 343721075 /nfs/dbraw/zinc/72/10/75/343721075.db2.gz VEIVMUXRMDKHMP-UHFFFAOYSA-N -1 3 165.156 -0.279 50 0 ABAAHM C[C@H]1CN2CCN1C[C@H]2C(=O)[O-] 101800048 343725347 /nfs/dbraw/zinc/72/53/47/343725347.db2.gz XTSUQONFOCEDPZ-BQBZGAKWSA-N -1 3 170.212 -0.541 50 0 in-vitro ABAAHM Cc1[n-]n(C)c(=O)c1CN 106166998 343737660 /nfs/dbraw/zinc/73/76/60/343737660.db2.gz ZETVNANHMKCPBQ-UHFFFAOYSA-N -1 3 141.174 -0.107 50 0 ABAAHM CCc1c([O-])n2ncnc2[nH]c1=O 129028838 343842634 /nfs/dbraw/zinc/84/26/34/343842634.db2.gz PDFGPFDXAVVNIO-SCSAIBSYSA-N -1 3 180.167 -0.103 50 0 ABAAHM CCc1c([O-])n2ncnc2[nH]c1=O 129029051 343842714 /nfs/dbraw/zinc/84/27/14/343842714.db2.gz PDFGPFDXAVVNIO-BYPYZUCNSA-N -1 3 180.167 -0.103 50 0 ABAAHM Cc1c([O-])n2ncnc2[nH]c1=O 158753281 344132290 /nfs/dbraw/zinc/13/22/90/344132290.db2.gz ZCULQZGGUOMWPL-VKHMYHEASA-N -1 3 166.140 -0.494 50 0 ABAAHM Cc1c([O-])n2ncnc2[nH]c1=O 158753141 344132533 /nfs/dbraw/zinc/13/25/33/344132533.db2.gz ZCULQZGGUOMWPL-GSVOUGTGSA-N -1 3 166.140 -0.494 50 0 ABAAHM CCn1c(N)c(Cl)c(=O)[n-]c1=O 167731408 344312904 /nfs/dbraw/zinc/31/29/04/344312904.db2.gz VTKHDTVLCWWNAE-UHFFFAOYSA-N -1 3 189.602 -0.208 50 0 ABAAHM C[C@H]1CN2CCN1[C@@H](C(=O)[O-])C2 169617697 344351453 /nfs/dbraw/zinc/35/14/53/344351453.db2.gz LSSJDWLNVHJYHJ-NKWVEPMBSA-N -1 3 170.212 -0.541 50 0 ABAAHM C[C@@H]1CNC[C@H](C(=O)[O-])O1 219184143 344420998 /nfs/dbraw/zinc/42/09/98/344420998.db2.gz PTEJYZZFUJQPJK-RFZPGFLSSA-N -1 3 145.158 -0.552 50 0 ABAAHM Cc1cc(N)nc(NCC(=O)[O-])n1 225559485 344483169 /nfs/dbraw/zinc/48/31/69/344483169.db2.gz XJGMBOMGKNWYDH-UHFFFAOYSA-N -1 3 182.183 -0.136 50 0 ABAAHM CC(C)OC1(C(=O)[O-])CNC1 230504541 344637104 /nfs/dbraw/zinc/63/71/04/344637104.db2.gz NBBNIURVPMVIEN-UHFFFAOYSA-N -1 3 159.185 -0.162 50 0 ABAAHM CCOC(=O)n1[n-]c(=O)cc1N 238300750 344799424 /nfs/dbraw/zinc/79/94/24/344799424.db2.gz QMTFIZXOADTGCT-UHFFFAOYSA-N -1 3 171.156 -0.237 50 0 ABAAHM O=C([O-])[C@@H]1CN2CC3CC2(CO1)C3 585139470 346752736 /nfs/dbraw/zinc/75/27/36/346752736.db2.gz NCYZTCDXDVNMAT-CRMOQAEOSA-N -1 3 183.207 -0.066 50 0 ABAAHM O=C([O-])[C@H]1CN2CC3CC2(CO1)C3 585139471 346752853 /nfs/dbraw/zinc/75/28/53/346752853.db2.gz NCYZTCDXDVNMAT-KDIYEYIXSA-N -1 3 183.207 -0.066 50 0 ABAAHM COCn1[n-]c(C)nc1=N 585122811 346752961 /nfs/dbraw/zinc/75/29/61/346752961.db2.gz UYBNQWMRHFHFRX-UHFFFAOYSA-N -1 3 142.162 -0.397 50 0 ABAAHM O=c1cc(CO)oc(CO)c1[O-] 129368 351270736 /nfs/dbraw/zinc/27/07/36/351270736.db2.gz YZUXYQQFVNGYCA-UHFFFAOYSA-N -1 3 172.136 -0.670 50 0 ABAAHM [O-]c1ccc(CO)nc1CO 394329 351278424 /nfs/dbraw/zinc/27/84/24/351278424.db2.gz PFCXYKDOJQERJW-UHFFFAOYSA-N -1 3 155.153 -0.228 50 0 in-vitro ABAAHM O=c1cc[nH]c(=O)[n-]1 895045 351281688 /nfs/dbraw/zinc/28/16/88/351281688.db2.gz ISAKRJDGNUQOIC-UHFFFAOYSA-N -1 3 112.088 -0.937 50 0 endogenous,investigational ABAAHM CC(C)C[C@H](NC(=O)CN)C(=O)[O-] 1529368 351286162 /nfs/dbraw/zinc/28/61/62/351286162.db2.gz DKEXFJVMVGETOO-LURJTMIESA-N -1 3 188.227 -0.439 50 0 endogenous,in-man ABAAHM C[C@@H]1NC(=O)[N-]C1=O 1701819 351296148 /nfs/dbraw/zinc/29/61/48/351296148.db2.gz VMAQYKGITHDWKL-REOHCLBHSA-N -1 3 114.104 -0.786 50 0 biogenic,in-vitro ABAAHM CCS(=O)(=O)CC[C@@H](N)C(=O)[O-] 2168284 351304276 /nfs/dbraw/zinc/30/42/76/351304276.db2.gz JUPFRFWQYLQKPU-RXMQYKEDSA-N -1 3 195.240 -0.777 50 0 in-vitro ABAAHM CC(C)C[C@H](N)C(=O)NCC(=O)[O-] 2164045 351304294 /nfs/dbraw/zinc/30/42/94/351304294.db2.gz LESXFEZIFXFIQR-LURJTMIESA-N -1 3 188.227 -0.439 50 0 endogenous,in-man ABAAHM CCS(=O)(=O)CC[C@H](N)C(=O)[O-] 2168283 351304534 /nfs/dbraw/zinc/30/45/34/351304534.db2.gz JUPFRFWQYLQKPU-YFKPBYRVSA-N -1 3 195.240 -0.777 50 0 in-vitro ABAAHM O=c1[n-]c(=O)c(-n2cccc2)c[nH]1 3171846 351316858 /nfs/dbraw/zinc/31/68/58/351316858.db2.gz RDTFGIVALCZMSU-UHFFFAOYSA-N -1 3 177.163 -0.146 50 0 ABAAHM O=Cc1cnn[n-]1 4353756 351328995 /nfs/dbraw/zinc/32/89/95/351328995.db2.gz MOLKLIYWXFEEJM-UHFFFAOYSA-N -1 3 97.077 -0.383 50 0 in-vitro ABAAHM O=Cc1c[n-]nn1 4353756 351328997 /nfs/dbraw/zinc/32/89/97/351328997.db2.gz MOLKLIYWXFEEJM-UHFFFAOYSA-N -1 3 97.077 -0.383 50 0 in-vitro ABAAHM O=Cc1cn[n-]n1 4353756 351328999 /nfs/dbraw/zinc/32/89/99/351328999.db2.gz MOLKLIYWXFEEJM-UHFFFAOYSA-N -1 3 97.077 -0.383 50 0 in-vitro ABAAHM CCc1cnc(N)[n-]c1=O 5115181 351338880 /nfs/dbraw/zinc/33/88/80/351338880.db2.gz DCUFUGSWZRCRIH-UHFFFAOYSA-N -1 3 139.158 -0.086 50 0 in-vitro ABAAHM S=C1[N-]CCO1 5190638 351340885 /nfs/dbraw/zinc/34/08/85/351340885.db2.gz UMURLIQHQSKULR-UHFFFAOYSA-N -1 3 103.146 -0.109 50 0 biogenic,in-vitro ABAAHM O=c1cc(N2CCCC2)[nH]c(=O)[n-]1 6239921 351351092 /nfs/dbraw/zinc/35/10/92/351351092.db2.gz GCRQGEULKOMTLN-UHFFFAOYSA-N -1 3 181.195 -0.337 50 0 ABAAHM O=c1[n-]c(=O)c(N2CCCC2)c[nH]1 6219578 351351224 /nfs/dbraw/zinc/35/12/24/351351224.db2.gz HBJJLNSESHZUJE-UHFFFAOYSA-N -1 3 181.195 -0.337 50 0 ABAAHM O=c1cn[n-]c(=S)[nH]1 8100917 351355451 /nfs/dbraw/zinc/35/54/51/351355451.db2.gz HZPZCLDCTLLJTF-UHFFFAOYSA-N -1 3 129.144 -0.173 50 0 in-vitro ABAAHM CCOC(=O)c1[n-]c(=O)[nH]c1C=O 9193504 351358701 /nfs/dbraw/zinc/35/87/01/351358701.db2.gz YGHAVQHYGSCQPL-UHFFFAOYSA-N -1 3 184.151 -0.308 50 0 in-vitro ABAAHM O=c1nc2[n-]cccc-2c(=O)o1 11919575 351362095 /nfs/dbraw/zinc/36/20/95/351362095.db2.gz LZWZQYVPLLPAGX-UHFFFAOYSA-N -1 3 164.120 -0.124 50 0 in-vitro ABAAHM C[C@@H]1Nc2nc(N)[n-]c(=O)c2N[C@@H]1C 13508943 351369084 /nfs/dbraw/zinc/36/90/84/351369084.db2.gz ARHXUJTYUBUXBB-DMTCNVIQSA-N -1 3 195.226 -0.034 50 0 in-vitro ABAAHM C[C@@H]1Nc2nc(N)[n-]c(=O)c2N[C@H]1C 13508945 351370156 /nfs/dbraw/zinc/37/01/56/351370156.db2.gz ARHXUJTYUBUXBB-IMJSIDKUSA-N -1 3 195.226 -0.034 50 0 in-vitro ABAAHM C[C@@H]1CNc2nc(N)[n-]c(=O)c2N1 13508949 351370164 /nfs/dbraw/zinc/37/01/64/351370164.db2.gz HWOZEJJVUCALGB-GSVOUGTGSA-N -1 3 181.199 -0.422 50 0 endogenous,in-man ABAAHM C[C@@H]1Nc2c(nc(N)[n-]c2=O)N[C@@H]1C 13508947 351370220 /nfs/dbraw/zinc/37/02/20/351370220.db2.gz ARHXUJTYUBUXBB-IUYQGCFVSA-N -1 3 195.226 -0.034 50 0 in-vitro ABAAHM O=c1ccoc(CO)c1[O-] 14455293 351373890 /nfs/dbraw/zinc/37/38/90/351373890.db2.gz MOHHRUXIPJXZBS-UHFFFAOYSA-N -1 3 142.110 -0.162 50 0 in-vitro ABAAHM O=Cc1cc(=O)[n-]cn1 17301481 351382288 /nfs/dbraw/zinc/38/22/88/351382288.db2.gz NHCWPYTVOAKGHW-UHFFFAOYSA-N -1 3 124.099 -0.418 50 0 in-vitro ABAAHM O=c1[n-]c(=S)[nH]cc1CCO 17174410 351382505 /nfs/dbraw/zinc/38/25/05/351382505.db2.gz BHOFBQMOMPQKCN-UHFFFAOYSA-N -1 3 172.209 -0.033 50 0 ABAAHM O=c1ccnc[n-]1 18081263 351383758 /nfs/dbraw/zinc/38/37/58/351383758.db2.gz DNCYBUMDUBHIJZ-UHFFFAOYSA-N -1 3 96.089 -0.230 50 0 in-vitro ABAAHM O=c1[n-]cnc2[nH]cnc12 18153302 351385459 /nfs/dbraw/zinc/38/54/59/351385459.db2.gz FDGQSTZJBFJUBT-UHFFFAOYSA-N -1 3 136.114 -0.354 50 0 endogenous,world ABAAHM [O-]N=c1nc2[nH]onc-2nc1NO 18100808 351385543 /nfs/dbraw/zinc/38/55/43/351385543.db2.gz ISOVTTFOWJZBGM-UHFFFAOYSA-N -1 3 184.115 -0.385 50 0 ABAAHM O=c1[n-]cnc2c1COCC2 24625336 351417419 /nfs/dbraw/zinc/41/74/19/351417419.db2.gz MHOKXAQITUOCRL-UHFFFAOYSA-N -1 3 152.153 -0.157 50 0 in-vitro ABAAHM O=P([O-])([O-])C1CC[NH2+]CC1 29345393 351422100 /nfs/dbraw/zinc/42/21/00/351422100.db2.gz SIUHDQKKTWZIQP-UHFFFAOYSA-N -1 3 165.129 -0.084 50 0 ABAAHM O=c1[n-]c(=O)c2c([nH]1)CSC2 38592932 351483609 /nfs/dbraw/zinc/48/36/09/351483609.db2.gz RCZJDYOOUXZORM-UHFFFAOYSA-N -1 3 170.193 -0.190 50 0 ABAAHM CCS(=O)(=O)c1ncn[n-]1 40488430 351507889 /nfs/dbraw/zinc/50/78/89/351507889.db2.gz KFQPBZQRHOLYHJ-UHFFFAOYSA-N -1 3 161.186 -0.402 50 0 ABAAHM CCS(=O)(=O)c1nnc[n-]1 40488430 351507891 /nfs/dbraw/zinc/50/78/91/351507891.db2.gz KFQPBZQRHOLYHJ-UHFFFAOYSA-N -1 3 161.186 -0.402 50 0 ABAAHM O=c1[n-]c(=O)c2c([nH]1)CCS2 64034447 351592107 /nfs/dbraw/zinc/59/21/07/351592107.db2.gz IJPJTZKMCHONTH-UHFFFAOYSA-N -1 3 170.193 -0.289 50 0 in-vitro ABAAHM O=c1[n-]c(=O)c2c([nH]1)NCCC2 66346876 351593295 /nfs/dbraw/zinc/59/32/95/351593295.db2.gz JADVOEZJVRXVIF-UHFFFAOYSA-N -1 3 167.168 -0.579 50 0 ABAAHM O=S(=O)([N-]C1CC1)c1c[nH]cn1 68591950 351595732 /nfs/dbraw/zinc/59/57/32/351595732.db2.gz JRINQCODSFQXLT-UHFFFAOYSA-N -1 3 187.224 -0.150 50 0 in-vitro ABAAHM CC(C)(N)c1nccc(=O)[n-]1 71024820 351609972 /nfs/dbraw/zinc/60/99/72/351609972.db2.gz KINCCXXALNMICL-UHFFFAOYSA-N -1 3 153.185 -0.036 50 0 ABAAHM O=C([O-])C1CN([C@H]2CCOC2)C1 70569550 351603502 /nfs/dbraw/zinc/60/35/02/351603502.db2.gz CVHAZGXEAKWVLG-ZETCQYMHSA-N -1 3 171.196 -0.208 50 0 ABAAHM CC(C)(N)c1nc(N)cc(=O)[n-]1 71859346 351614213 /nfs/dbraw/zinc/61/42/13/351614213.db2.gz VIYLLRDCAFGNGN-UHFFFAOYSA-N -1 3 168.200 -0.454 50 0 ABAAHM O=c1[n-]c(=O)c2c([nH]1)CCOC2 84123103 351648410 /nfs/dbraw/zinc/64/84/10/351648410.db2.gz RTOCALLBHPIPEX-UHFFFAOYSA-N -1 3 168.152 -0.864 50 0 in-vitro ABAAHM C[C@@H]1CN[C@@H](C(=O)[O-])CO1 84308038 351649322 /nfs/dbraw/zinc/64/93/22/351649322.db2.gz BIOFPDNBUUHVRE-RFZPGFLSSA-N -1 3 145.158 -0.552 50 0 ABAAHM C[C@@H]1COC[C@H](C(=O)[O-])N1 84308042 351649366 /nfs/dbraw/zinc/64/93/66/351649366.db2.gz GGBFJECGJQKNBL-RFZPGFLSSA-N -1 3 145.158 -0.552 50 0 ABAAHM C[C@@H]1N[C@@H](C(=O)[O-])CO[C@H]1C 84308066 351650001 /nfs/dbraw/zinc/65/00/01/351650001.db2.gz IDSPKCDHJDFMGH-HCWXCVPCSA-N -1 3 159.185 -0.164 50 0 ABAAHM C[C@@H]1N[C@@H](C(=O)[O-])CO[C@@H]1C 84308070 351650028 /nfs/dbraw/zinc/65/00/28/351650028.db2.gz IDSPKCDHJDFMGH-KVQBGUIXSA-N -1 3 159.185 -0.164 50 0 ABAAHM C[C@@H]1COC[C@@H](C(=O)[O-])N1 84308049 351650043 /nfs/dbraw/zinc/65/00/43/351650043.db2.gz GGBFJECGJQKNBL-UHNVWZDZSA-N -1 3 145.158 -0.552 50 0 ABAAHM C[C@@H]1CN2CCN1[C@H](C(=O)[O-])C2 88611776 351662223 /nfs/dbraw/zinc/66/22/23/351662223.db2.gz LSSJDWLNVHJYHJ-RQJHMYQMSA-N -1 3 170.212 -0.541 50 0 in-vitro ABAAHM C[C@@H]1CN2CCN1C[C@@H]2C(=O)[O-] 90225680 351663997 /nfs/dbraw/zinc/66/39/97/351663997.db2.gz XTSUQONFOCEDPZ-RNFRBKRXSA-N -1 3 170.212 -0.541 50 0 in-vitro ABAAHM C[C@@H]1OCc2c1[nH]c(=O)[n-]c2=O 95704787 351671892 /nfs/dbraw/zinc/67/18/92/351671892.db2.gz KELWGDXZMQEQPH-VKHMYHEASA-N -1 3 168.152 -0.346 50 0 ABAAHM COC(=O)c1cc(=O)[n-]c(=O)[nH]1 95862898 351674766 /nfs/dbraw/zinc/67/47/66/351674766.db2.gz VMXCHXUGEQHMFP-UHFFFAOYSA-N -1 3 170.124 -0.760 50 0 ABAAHM CN1CCN(C)[C@@H](C(=O)[O-])C1 100057616 351688727 /nfs/dbraw/zinc/68/87/27/351688727.db2.gz LPYACEXPSBVYAC-ZCFIWIBFSA-N -1 3 158.201 -0.683 50 0 in-vitro ABAAHM Cc1c[n-][nH]c1=O 100114728 351690419 /nfs/dbraw/zinc/69/04/19/351690419.db2.gz GWYFIIHULJCWMO-GSVOUGTGSA-N -1 3 98.105 -0.262 50 0 in-vitro ABAAHM Cc1c([C@H]2NC(=O)[N-]C2=O)cnn1C 100503917 351698731 /nfs/dbraw/zinc/69/87/31/351698731.db2.gz MAMKDDJKXZRTPY-ZCFIWIBFSA-N -1 3 194.194 -0.391 50 0 in-vitro ABAAHM C[C@@H]1CN2CCN1[C@@H](C(=O)[O-])C2 101740472 351705708 /nfs/dbraw/zinc/70/57/08/351705708.db2.gz LSSJDWLNVHJYHJ-RNFRBKRXSA-N -1 3 170.212 -0.541 50 0 in-vitro ABAAHM C[C@@H]1CN2CCN1C[C@H]2C(=O)[O-] 238857027 351826554 /nfs/dbraw/zinc/82/65/54/351826554.db2.gz XTSUQONFOCEDPZ-RQJHMYQMSA-N -1 3 170.212 -0.541 50 0 in-vitro ABAAHM C[C@@H]1N[C@H](C(=O)[O-])CO[C@H]1C 252661283 351841035 /nfs/dbraw/zinc/84/10/35/351841035.db2.gz IDSPKCDHJDFMGH-ZLUOBGJFSA-N -1 3 159.185 -0.164 50 0 ABAAHM C[C@H](CC#N)[C@H](N)C(=O)[O-] 259577520 351877101 /nfs/dbraw/zinc/87/71/01/351877101.db2.gz JVHHJLZSNDAQRJ-UHNVWZDZSA-N -1 3 142.158 -0.052 50 0 ABAAHM Cn1c(=O)[n-]c(=O)c2c1[nH]c(=O)n2C 410428639 352161995 /nfs/dbraw/zinc/16/19/95/352161995.db2.gz HMLZLHKHNBLLJD-UHFFFAOYSA-N -1 3 196.166 -0.922 50 0 endogenous,world ABAAHM CS(=O)(=O)Cc1cnn[n-]1 536955008 352192730 /nfs/dbraw/zinc/19/27/30/352192730.db2.gz NGHOTMMKROHASS-UHFFFAOYSA-N -1 3 161.186 -0.651 50 0 ABAAHM CS(=O)(=O)Cc1c[n-]nn1 536955008 352192731 /nfs/dbraw/zinc/19/27/31/352192731.db2.gz NGHOTMMKROHASS-UHFFFAOYSA-N -1 3 161.186 -0.651 50 0 ABAAHM CS(=O)(=O)Cc1cn[n-]n1 536955008 352192733 /nfs/dbraw/zinc/19/27/33/352192733.db2.gz NGHOTMMKROHASS-UHFFFAOYSA-N -1 3 161.186 -0.651 50 0 ABAAHM O=c1[n-]c(=O)c2c([nH]1)COC2 59627650 371638093 /nfs/dbraw/zinc/63/80/93/371638093.db2.gz BAYSNOAIUDTTSD-UHFFFAOYSA-N -1 3 154.125 -0.907 50 0 ABAAHM C[C@@H]1CN[C@@H](C(=O)[O-])[C@@H](C)O1 227695426 371721138 /nfs/dbraw/zinc/72/11/38/371721138.db2.gz IGPQPRLYHWWCQS-HSUXUTPPSA-N -1 3 159.185 -0.164 50 0 ABAAHM C[C@@H]1CN[C@H](C(=O)[O-])[C@@H](C)O1 227695415 371721073 /nfs/dbraw/zinc/72/10/73/371721073.db2.gz IGPQPRLYHWWCQS-PBXRRBTRSA-N -1 3 159.185 -0.164 50 0 ABAAHM C[C@@H]1N[C@H](C(=O)[O-])CO[C@@H]1C 227694915 371721175 /nfs/dbraw/zinc/72/11/75/371721175.db2.gz IDSPKCDHJDFMGH-JKUQZMGJSA-N -1 3 159.185 -0.164 50 0 ABAAHM CC1=NC(=O)C(N)C([O-])=N1 2506702 375286660 /nfs/dbraw/zinc/28/66/60/375286660.db2.gz YICLTNFWMVEECR-UHFFFAOYSA-N -1 3 141.130 -0.634 50 0 in-vitro ABAAHM Cn1[n-]cc(CN)c1=N 101114749 409446856 /nfs/dbraw/zinc/44/68/56/409446856.db2.gz LDWLAYBOFZXKIJ-UHFFFAOYSA-N -1 3 126.163 -0.709 50 0 ABAAHM C[C@@H]1CNC[C@@H](CC(=O)[O-])O1 87204535 573830366 /nfs/dbraw/zinc/83/03/66/573830366.db2.gz XKZALAGWGNOWMN-PHDIDXHHSA-N -1 3 159.185 -0.162 50 0 ABAAHM C[C@H]1CNC[C@@H](CC(=O)[O-])O1 87204538 573830783 /nfs/dbraw/zinc/83/07/83/573830783.db2.gz XKZALAGWGNOWMN-NTSWFWBYSA-N -1 3 159.185 -0.162 50 0 ABAAHM C[C@@H]1CNC[C@H](CC(=O)[O-])O1 87204529 573830827 /nfs/dbraw/zinc/83/08/27/573830827.db2.gz XKZALAGWGNOWMN-RITPCOANSA-N -1 3 159.185 -0.162 50 0 ABAAHM CC(C)[C@@H](NC(=O)[C@@H](C)N)C(=O)[O-] 1575504 517463621 /nfs/dbraw/zinc/46/36/21/517463621.db2.gz LIWMQSWFLXEGMA-PHDIDXHHSA-N -1 3 188.227 -0.441 50 0 endogenous,in-man ABAAHM CCO[N-]C(=O)CN 83116720 520227829 /nfs/dbraw/zinc/22/78/29/520227829.db2.gz YOEYTDCWDQNPJC-UHFFFAOYSA-N -1 3 118.136 -0.987 50 0 ABAAHM c1cnn(CCc2nnn[n-]2)n1 95252162 629713997 /nfs/dbraw/zinc/71/39/97/629713997.db2.gz VXKHZKBSJGFMKI-UHFFFAOYSA-N -1 3 165.160 -0.966 50 0 ABAAHM c1cnn(CCc2nn[n-]n2)n1 95252162 629714045 /nfs/dbraw/zinc/71/40/45/629714045.db2.gz VXKHZKBSJGFMKI-UHFFFAOYSA-N -1 3 165.160 -0.966 50 0 ABAAHM CNC(=O)c1n[n-]nc1SC 4475691 521929561 /nfs/dbraw/zinc/92/95/61/521929561.db2.gz DOPMYUZEJDRSSC-UHFFFAOYSA-N -1 3 172.213 -0.114 50 0 ABAAHM CON1CCC(c2nnn[n-]2)CC1 888094367 630057497 /nfs/dbraw/zinc/05/74/97/630057497.db2.gz NPVKFYIYEBLHFQ-UHFFFAOYSA-N -1 3 183.215 -0.060 50 0 ABAAHM CON1CCC(c2nn[n-]n2)CC1 888094367 630057502 /nfs/dbraw/zinc/05/75/02/630057502.db2.gz NPVKFYIYEBLHFQ-UHFFFAOYSA-N -1 3 183.215 -0.060 50 0 ABAAHM Cc1nnc(Cc2nnn[n-]2)[nH]1 95214793 630058611 /nfs/dbraw/zinc/05/86/11/630058611.db2.gz CCKPMAZMEYFTHB-UHFFFAOYSA-N -1 3 165.160 -0.783 50 0 ABAAHM C[C@H](N)c1nc(=O)o[n-]1 82563935 524870098 /nfs/dbraw/zinc/87/00/98/524870098.db2.gz DLIXCIHFDJKAQQ-REOHCLBHSA-N -1 3 129.119 -0.205 50 0 ABAAHM C[C@@H](N)c1nc(=O)o[n-]1 82563936 525033361 /nfs/dbraw/zinc/03/33/61/525033361.db2.gz DLIXCIHFDJKAQQ-UWTATZPHSA-N -1 3 129.119 -0.205 50 0 ABAAHM C[C@@H]1O[C@H](C)CN[C@H]1C(=O)[O-] 87505984 525105036 /nfs/dbraw/zinc/10/50/36/525105036.db2.gz IGPQPRLYHWWCQS-NGJCXOISSA-N -1 3 159.185 -0.164 50 0 ABAAHM C[C@@H]1O[C@H](C)CN[C@@H]1C(=O)[O-] 87505975 525106643 /nfs/dbraw/zinc/10/66/43/525106643.db2.gz IGPQPRLYHWWCQS-SRQIZXRXSA-N -1 3 159.185 -0.164 50 0 ABAAHM [O-]c1cnc(OC2COC2)nc1 96299625 1224181551 /nfs/dbraw/zinc/18/15/51/1224181551.db2.gz VMAKPVWDLNURJQ-UHFFFAOYSA-N -1 3 168.152 -0.040 50 0 ABAAHM Cc1nc(N2CCOCC2)cc(=O)[n-]1 96345930 526631130 /nfs/dbraw/zinc/63/11/30/526631130.db2.gz HVUNVDNLCOIYBA-UHFFFAOYSA-N -1 3 195.222 -0.085 50 0 ABAAHM O=c1[nH]c(=O)c2[n-]c(Cl)nc2[nH]1 4430890 527446253 /nfs/dbraw/zinc/44/62/53/527446253.db2.gz OZPCWWUKRLUQSS-UHFFFAOYSA-N -1 3 186.558 -0.043 50 0 endogenous,in-man ABAAHM O=c1[nH]c2nc(Cl)nc-2c([O-])[nH]1 4430890 527446260 /nfs/dbraw/zinc/44/62/60/527446260.db2.gz OZPCWWUKRLUQSS-UHFFFAOYSA-N -1 3 186.558 -0.043 50 0 endogenous,in-man ABAAHM O=c1cc([O-])nc(C2C[NH2+]C2)[n-]1 685944698 537814478 /nfs/dbraw/zinc/81/44/78/537814478.db2.gz QZSFAGOJWGXONW-UHFFFAOYSA-N -1 3 167.168 -0.425 50 0 ABAAHM Cc1cc(=O)[n-]c(N2CC[C@@H](N)C2)n1 45946844 537858394 /nfs/dbraw/zinc/85/83/94/537858394.db2.gz QPLJBIPDUZFCJT-SSDOTTSWSA-N -1 3 194.238 -0.384 50 0 ABAAHM Cc1cc(=O)[n-]c(N2CC[C@H](N)C2)n1 45946841 537860967 /nfs/dbraw/zinc/86/09/67/537860967.db2.gz QPLJBIPDUZFCJT-ZETCQYMHSA-N -1 3 194.238 -0.384 50 0 ABAAHM C[C@@]1(C(=O)[O-])CNCCO1 116245424 537969735 /nfs/dbraw/zinc/96/97/35/537969735.db2.gz JIVMDGGOJVUJPK-LURJTMIESA-N -1 3 145.158 -0.551 50 0 ABAAHM C[C@]1(C(=O)[O-])CNCCO1 116245421 537970257 /nfs/dbraw/zinc/97/02/57/537970257.db2.gz JIVMDGGOJVUJPK-ZCFIWIBFSA-N -1 3 145.158 -0.551 50 0 ABAAHM O=c1cc(N2CCC(O)CC2)nc[n-]1 165371249 538153677 /nfs/dbraw/zinc/15/36/77/538153677.db2.gz XWRWYETVJOCNGB-UHFFFAOYSA-N -1 3 195.222 -0.269 50 0 ABAAHM O=C([O-])C1=NO[C@@]2(CCCNC2)C1 222331071 538195748 /nfs/dbraw/zinc/19/57/48/538195748.db2.gz IRQWDBYSNIERRH-QMMMGPOBSA-N -1 3 184.195 -0.031 50 0 ABAAHM O=C([O-])C1=NO[C@]2(CCCNC2)C1 222331020 538196739 /nfs/dbraw/zinc/19/67/39/538196739.db2.gz IRQWDBYSNIERRH-MRVPVSSYSA-N -1 3 184.195 -0.031 50 0 ABAAHM CNC(=O)c1nc[n-]c1C(=O)OC 238346351 538253323 /nfs/dbraw/zinc/25/33/23/538253323.db2.gz PGLJXYAMZMTGGI-UHFFFAOYSA-N -1 3 183.167 -0.444 50 0 ABAAHM CNC(=O)c1[n-]cnc1C(=O)OC 238346351 538253327 /nfs/dbraw/zinc/25/33/27/538253327.db2.gz PGLJXYAMZMTGGI-UHFFFAOYSA-N -1 3 183.167 -0.444 50 0 ABAAHM CCNC(=O)c1nc[n-]c1C(=O)OC 238260171 538254250 /nfs/dbraw/zinc/25/42/50/538254250.db2.gz AAOUWZQRJLXYQM-UHFFFAOYSA-N -1 3 197.194 -0.054 50 0 ABAAHM CCNC(=O)c1[n-]cnc1C(=O)OC 238260171 538254256 /nfs/dbraw/zinc/25/42/56/538254256.db2.gz AAOUWZQRJLXYQM-UHFFFAOYSA-N -1 3 197.194 -0.054 50 0 ABAAHM N[C@@H]1CCN(CCC(=O)[O-])C1=O 144404626 541306353 /nfs/dbraw/zinc/30/63/53/541306353.db2.gz ASELOGVNTJVXBI-RXMQYKEDSA-N -1 3 172.184 -0.979 50 0 ABAAHM N[C@H]1CCN(CCC(=O)[O-])C1=O 144405088 541307817 /nfs/dbraw/zinc/30/78/17/541307817.db2.gz ASELOGVNTJVXBI-YFKPBYRVSA-N -1 3 172.184 -0.979 50 0 ABAAHM C[C@H]1CNC[C@H](CC(=O)[O-])O1 87204533 573829793 /nfs/dbraw/zinc/82/97/93/573829793.db2.gz XKZALAGWGNOWMN-WDSKDSINSA-N -1 3 159.185 -0.162 50 0 ABAAHM C1C[C@@H]2CO[C@H](c3nn[n-]n3)CN2C1 85791626 1423389588 /nfs/dbraw/zinc/38/95/88/1423389588.db2.gz ATAHUCUHYZEIGC-RQJHMYQMSA-N -1 3 195.226 -0.265 50 0 ABAAHM C1C[C@@H]2CO[C@H](c3nnn[n-]3)CN2C1 85791626 1423389599 /nfs/dbraw/zinc/38/95/99/1423389599.db2.gz ATAHUCUHYZEIGC-RQJHMYQMSA-N -1 3 195.226 -0.265 50 0 ABAAHM C1C[C@H]2CO[C@H](c3nn[n-]n3)CN2C1 85791629 1423532467 /nfs/dbraw/zinc/53/24/67/1423532467.db2.gz ATAHUCUHYZEIGC-BQBZGAKWSA-N -1 3 195.226 -0.265 50 0 ABAAHM C1C[C@H]2CO[C@H](c3nnn[n-]3)CN2C1 85791629 1423532473 /nfs/dbraw/zinc/53/24/73/1423532473.db2.gz ATAHUCUHYZEIGC-BQBZGAKWSA-N -1 3 195.226 -0.265 50 0 ABAAHM C1C[C@H]2CO[C@@H](c3nn[n-]n3)CN2C1 85791633 1424098849 /nfs/dbraw/zinc/09/88/49/1424098849.db2.gz ATAHUCUHYZEIGC-NKWVEPMBSA-N -1 3 195.226 -0.265 50 0 ABAAHM C1C[C@H]2CO[C@@H](c3nnn[n-]3)CN2C1 85791633 1424098859 /nfs/dbraw/zinc/09/88/59/1424098859.db2.gz ATAHUCUHYZEIGC-NKWVEPMBSA-N -1 3 195.226 -0.265 50 0 ABAAHM C1C[C@@H]2CO[C@@H](c3nn[n-]n3)CN2C1 85791631 1424847335 /nfs/dbraw/zinc/84/73/35/1424847335.db2.gz ATAHUCUHYZEIGC-RNFRBKRXSA-N -1 3 195.226 -0.265 50 0 ABAAHM C1C[C@@H]2CO[C@@H](c3nnn[n-]3)CN2C1 85791631 1424847337 /nfs/dbraw/zinc/84/73/37/1424847337.db2.gz ATAHUCUHYZEIGC-RNFRBKRXSA-N -1 3 195.226 -0.265 50 0 ABAAHM CSC[C@@H]1NC(=O)[N-]C1=O 6019766 571857116 /nfs/dbraw/zinc/85/71/16/571857116.db2.gz LJMLJHMBQGSIQP-VKHMYHEASA-N -1 3 160.198 -0.443 50 0 ABAAHM CSC[C@H]1NC(=O)[N-]C1=O 6019758 571857736 /nfs/dbraw/zinc/85/77/36/571857736.db2.gz LJMLJHMBQGSIQP-GSVOUGTGSA-N -1 3 160.198 -0.443 50 0 ABAAHM CON=C([O-])OC 39260992 571916126 /nfs/dbraw/zinc/91/61/26/571916126.db2.gz YNSJOPSUEZGJNN-UHFFFAOYSA-N -1 3 105.093 -0.096 50 0 ABAAHM CO[N-]C(=O)OC 39260992 571916128 /nfs/dbraw/zinc/91/61/28/571916128.db2.gz YNSJOPSUEZGJNN-UHFFFAOYSA-N -1 3 105.093 -0.096 50 0 ABAAHM O=C([O-])C[C@@H]1CN2CCN1CC2 76597963 572377202 /nfs/dbraw/zinc/37/72/02/572377202.db2.gz YIOMRMCUYWDQKS-SSDOTTSWSA-N -1 3 170.212 -0.539 50 0 ABAAHM O=C([O-])C[C@H]1CN2CCN1CC2 76597961 572378384 /nfs/dbraw/zinc/37/83/84/572378384.db2.gz YIOMRMCUYWDQKS-ZETCQYMHSA-N -1 3 170.212 -0.539 50 0 ABAAHM [NH3+][C@@H](Cc1cncc([O-])c1)C(=O)[O-] 104574663 573021734 /nfs/dbraw/zinc/02/17/34/573021734.db2.gz AHXORTMRHJMLCF-ZETCQYMHSA-N -1 3 182.179 -0.258 50 0 ABAAHM [NH3+][C@H](Cc1cncc([O-])c1)C(=O)[O-] 104574667 573023822 /nfs/dbraw/zinc/02/38/22/573023822.db2.gz AHXORTMRHJMLCF-SSDOTTSWSA-N -1 3 182.179 -0.258 50 0 ABAAHM Cc1nn(C)cc1[C@@H](N)C(=O)[O-] 82854231 573234779 /nfs/dbraw/zinc/23/47/79/573234779.db2.gz WGVWMBBIUOHDLB-ZCFIWIBFSA-N -1 3 169.184 -0.187 50 0 ABAAHM Cc1nn(C)cc1[C@H](N)C(=O)[O-] 82854230 573234812 /nfs/dbraw/zinc/23/48/12/573234812.db2.gz WGVWMBBIUOHDLB-LURJTMIESA-N -1 3 169.184 -0.187 50 0 ABAAHM CNC1(C(=O)[O-])COC1 87597641 573968266 /nfs/dbraw/zinc/96/82/66/573968266.db2.gz UFXHHNPUXSLYAC-UHFFFAOYSA-N -1 3 131.131 -0.941 50 0 ABAAHM CC(C)C[C@@H](NC(=O)CN)C(=O)[O-] 2036137 574411729 /nfs/dbraw/zinc/41/17/29/574411729.db2.gz DKEXFJVMVGETOO-ZCFIWIBFSA-N -1 3 188.227 -0.439 50 0 endogenous,in-vitro ABAAHM