smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1[C@H]([NH+]=c2nn[n-]n2C)CC[N@@H+]1C 719568198 1441450991 /nfs/dbraw/zinc/45/09/91/1441450991.db2.gz ARVXUHMUANBDFM-NKWVEPMBSA-N 1 1 196.258 -0.864 10 0 ABAEMO C[C@H]1[C@H]([NH+]=c2nn[n-]n2C)CC[N@H+]1C 719568198 1441450993 /nfs/dbraw/zinc/45/09/93/1441450993.db2.gz ARVXUHMUANBDFM-NKWVEPMBSA-N 1 1 196.258 -0.864 10 0 ABAEMO C[C@H]1C[N@@H+](C)C[C@@H]1n1[n-]nnc1=[NH2+] 722286019 1441502573 /nfs/dbraw/zinc/50/25/73/1441502573.db2.gz BSOLCOYYFHQSBO-WDSKDSINSA-N 1 1 182.231 -0.792 10 0 ABAEMO C[C@@]([NH3+])(c1nnn[n-]1)[C@H]1CCC[NH2+]C1 707808629 1441528749 /nfs/dbraw/zinc/52/87/49/1441528749.db2.gz TUOVYLXKDUQLIE-XPUUQOCRSA-N 1 1 196.258 -0.627 10 0 ABAEMO C[N@H+]1CC[C@@](C)(n2[n-]nnc2=[NH2+])C1 642828182 1441557742 /nfs/dbraw/zinc/55/77/42/1441557742.db2.gz YGEYOGAZVRXNNY-SSDOTTSWSA-N 1 1 182.231 -0.864 10 0 ABAEMO C[C@@H](CN)[NH2+]CCCCc1nnn[n-]1 708182655 1441728066 /nfs/dbraw/zinc/72/80/66/1441728066.db2.gz RCUSHVOZGXXDKE-ZETCQYMHSA-N 1 1 198.274 -0.541 10 0 ABAEMO C[C@@H](C[NH3+])[NH2+]CCCCc1nn[n-]n1 708182655 1441728067 /nfs/dbraw/zinc/72/80/67/1441728067.db2.gz RCUSHVOZGXXDKE-ZETCQYMHSA-N 1 1 198.274 -0.541 10 0 ABAEMO C[C@@H](C[NH3+])[NH2+]CCCCc1nnn[n-]1 708182655 1441728068 /nfs/dbraw/zinc/72/80/68/1441728068.db2.gz RCUSHVOZGXXDKE-ZETCQYMHSA-N 1 1 198.274 -0.541 10 0 ABAEMO C[C@H](CCNc1nn[nH]n1)[NH+](C)C 693714521 1441786539 /nfs/dbraw/zinc/78/65/39/1441786539.db2.gz XHPKSGNEAUCRAV-ZCFIWIBFSA-N 1 1 184.247 -0.048 10 0 ABAEMO CC1(C)[C@@H]([NH3+])C[C@H]1[NH2+]Cc1nnn[n-]1 405456444 1441830880 /nfs/dbraw/zinc/83/08/80/1441830880.db2.gz HRYXCCZHWAJFAA-NTSWFWBYSA-N 1 1 196.258 -0.585 10 0 ABAEMO CO[C@H]1C[C@@H](C(N)=O)[N@@H+](C)C1 238362108 582460156 /nfs/dbraw/zinc/46/01/56/582460156.db2.gz LFKNVQVMILNEKX-WDSKDSINSA-N 1 1 158.201 -0.809 10 0 ABAEMO NC(=O)[C@H]1CCN1c1ccc(N)[nH+]c1 757140030 582461483 /nfs/dbraw/zinc/46/14/83/582461483.db2.gz AIWHKAGJWZAOAO-SSDOTTSWSA-N 1 1 192.222 -0.272 10 0 ABAEMO CC(=O)C[C@@H](C)[N@@H+]1CC[C@@H]1C(N)=O 757139385 582461560 /nfs/dbraw/zinc/46/15/60/582461560.db2.gz BERZYNHTYYLEHK-HTRCEHHLSA-N 1 1 184.239 -0.086 10 0 ABAEMO CC(=O)C[C@@H](C)[N@H+]1CC[C@@H]1C(N)=O 757139385 582461562 /nfs/dbraw/zinc/46/15/62/582461562.db2.gz BERZYNHTYYLEHK-HTRCEHHLSA-N 1 1 184.239 -0.086 10 0 ABAEMO NC(=O)[C@@H]1CCN1c1ccc(N)[nH+]c1 757140038 582461603 /nfs/dbraw/zinc/46/16/03/582461603.db2.gz AIWHKAGJWZAOAO-ZETCQYMHSA-N 1 1 192.222 -0.272 10 0 ABAEMO C1CC2(CCO1)C[NH2+]C1(CNC1)OC2 757139753 582461629 /nfs/dbraw/zinc/46/16/29/582461629.db2.gz HMFXUWHNASXEBQ-UHFFFAOYSA-N 1 1 198.266 -0.298 10 0 ABAEMO CC(=O)C[C@@H](C)[N@@H+]1CC[C@H]1C(N)=O 757139395 582461723 /nfs/dbraw/zinc/46/17/23/582461723.db2.gz BERZYNHTYYLEHK-SVRRBLITSA-N 1 1 184.239 -0.086 10 0 ABAEMO CC(=O)C[C@@H](C)[N@H+]1CC[C@H]1C(N)=O 757139395 582461726 /nfs/dbraw/zinc/46/17/26/582461726.db2.gz BERZYNHTYYLEHK-SVRRBLITSA-N 1 1 184.239 -0.086 10 0 ABAEMO CC(=O)C[C@H](C)[N@@H+]1CC[C@H]1C(N)=O 757139396 582461820 /nfs/dbraw/zinc/46/18/20/582461820.db2.gz BERZYNHTYYLEHK-XPUUQOCRSA-N 1 1 184.239 -0.086 10 0 ABAEMO CC(=O)C[C@H](C)[N@H+]1CC[C@H]1C(N)=O 757139396 582461822 /nfs/dbraw/zinc/46/18/22/582461822.db2.gz BERZYNHTYYLEHK-XPUUQOCRSA-N 1 1 184.239 -0.086 10 0 ABAEMO CC(=O)C[C@H](C)[N@@H+]1CC[C@@H]1C(N)=O 757139392 582461845 /nfs/dbraw/zinc/46/18/45/582461845.db2.gz BERZYNHTYYLEHK-POYBYMJQSA-N 1 1 184.239 -0.086 10 0 ABAEMO CC(=O)C[C@H](C)[N@H+]1CC[C@@H]1C(N)=O 757139392 582461847 /nfs/dbraw/zinc/46/18/47/582461847.db2.gz BERZYNHTYYLEHK-POYBYMJQSA-N 1 1 184.239 -0.086 10 0 ABAEMO O=S1(=O)CC[C@]2(C1)[NH2+]CCCO2 757139249 582461856 /nfs/dbraw/zinc/46/18/56/582461856.db2.gz FGFJAQDSQJUGMU-ZETCQYMHSA-N 1 1 191.252 -0.489 10 0 ABAEMO NC(=O)[C@@H]1CCN1CC1CC([NH3+])C1 757140816 582461948 /nfs/dbraw/zinc/46/19/48/582461948.db2.gz BKKKQCPKQDRZLT-RRQHEKLDSA-N 1 1 183.255 -0.717 10 0 ABAEMO NC(=O)[C@H]1CCN1CCCC[NH3+] 757141050 582462029 /nfs/dbraw/zinc/46/20/29/582462029.db2.gz CZELRNKMUKSXFM-SSDOTTSWSA-N 1 1 171.244 -0.715 10 0 ABAEMO CC(C)(C[NH3+])CCN1CC[C@H]1C(N)=O 757141456 582462098 /nfs/dbraw/zinc/46/20/98/582462098.db2.gz DCHFWCXFGIUSOG-QMMMGPOBSA-N 1 1 199.298 -0.079 10 0 ABAEMO CC(C)(C[NH3+])CCN1CC[C@@H]1C(N)=O 757141322 582462360 /nfs/dbraw/zinc/46/23/60/582462360.db2.gz DCHFWCXFGIUSOG-MRVPVSSYSA-N 1 1 199.298 -0.079 10 0 ABAEMO NC(=O)[C@@H]1CCN1CCCC[NH3+] 757141080 582462485 /nfs/dbraw/zinc/46/24/85/582462485.db2.gz CZELRNKMUKSXFM-ZETCQYMHSA-N 1 1 171.244 -0.715 10 0 ABAEMO NC(=O)[C@H]1CCN1CC1CC([NH3+])C1 757140803 582462501 /nfs/dbraw/zinc/46/25/01/582462501.db2.gz BKKKQCPKQDRZLT-KAVNDROISA-N 1 1 183.255 -0.717 10 0 ABAEMO NC(=O)[C@H]1CCN1CCCCC[NH3+] 757142914 582463007 /nfs/dbraw/zinc/46/30/07/582463007.db2.gz GRXPQPWHLWLUEG-MRVPVSSYSA-N 1 1 185.271 -0.325 10 0 ABAEMO NC(=O)[C@@H]1CCN1CCCCC[NH3+] 757142926 582462994 /nfs/dbraw/zinc/46/29/94/582462994.db2.gz GRXPQPWHLWLUEG-QMMMGPOBSA-N 1 1 185.271 -0.325 10 0 ABAEMO CC1(C)C[NH2+]C2(CNC2)OC1 757143270 582463234 /nfs/dbraw/zinc/46/32/34/582463234.db2.gz VUFDZVPPSPTBDP-UHFFFAOYSA-N 1 1 156.229 -0.068 10 0 ABAEMO C1C[C@@]2(CCOC2)OC2(CNC2)[NH2+]1 757144273 582464000 /nfs/dbraw/zinc/46/40/00/582464000.db2.gz NLHUCTKPRDPQAD-QMMMGPOBSA-N 1 1 184.239 -0.545 10 0 ABAEMO C1C[C@@]2(CCOC2)OC2(C[NH2+]C2)N1 757144273 582464002 /nfs/dbraw/zinc/46/40/02/582464002.db2.gz NLHUCTKPRDPQAD-QMMMGPOBSA-N 1 1 184.239 -0.545 10 0 ABAEMO NC(=O)[C@@H]1CCN1c1nc(N)cc[nH+]1 757143794 582464018 /nfs/dbraw/zinc/46/40/18/582464018.db2.gz HQDCCUSVWSBWGV-YFKPBYRVSA-N 1 1 193.210 -0.877 10 0 ABAEMO NC(=O)[C@H]1CCN1c1nc(N)cc[nH+]1 757143787 582464058 /nfs/dbraw/zinc/46/40/58/582464058.db2.gz HQDCCUSVWSBWGV-RXMQYKEDSA-N 1 1 193.210 -0.877 10 0 ABAEMO C1C[C@]2(CCOC2)OC2(CNC2)[NH2+]1 757144268 582464208 /nfs/dbraw/zinc/46/42/08/582464208.db2.gz NLHUCTKPRDPQAD-MRVPVSSYSA-N 1 1 184.239 -0.545 10 0 ABAEMO C1C[C@]2(CCOC2)OC2(C[NH2+]C2)N1 757144268 582464210 /nfs/dbraw/zinc/46/42/10/582464210.db2.gz NLHUCTKPRDPQAD-MRVPVSSYSA-N 1 1 184.239 -0.545 10 0 ABAEMO C[C@H](CCC[NH3+])N1CC[C@@H]1C(N)=O 757144856 582464370 /nfs/dbraw/zinc/46/43/70/582464370.db2.gz JONDDDKSRVRNJL-HTQZYQBOSA-N 1 1 185.271 -0.327 10 0 ABAEMO C[C@H](CCC[NH3+])N1CC[C@H]1C(N)=O 757144872 582464560 /nfs/dbraw/zinc/46/45/60/582464560.db2.gz JONDDDKSRVRNJL-SFYZADRCSA-N 1 1 185.271 -0.327 10 0 ABAEMO C[C@@H](CCC[NH3+])N1CC[C@@H]1C(N)=O 757144858 582464806 /nfs/dbraw/zinc/46/48/06/582464806.db2.gz JONDDDKSRVRNJL-JGVFFNPUSA-N 1 1 185.271 -0.327 10 0 ABAEMO C[C@@H](CCC[NH3+])N1CC[C@H]1C(N)=O 757144882 582464821 /nfs/dbraw/zinc/46/48/21/582464821.db2.gz JONDDDKSRVRNJL-YUMQZZPRSA-N 1 1 185.271 -0.327 10 0 ABAEMO C1CC2(COC2)NC2(C[NH2+]C2)O1 757144737 582464945 /nfs/dbraw/zinc/46/49/45/582464945.db2.gz GOEZXAJTPHFKMC-UHFFFAOYSA-N 1 1 170.212 -0.935 10 0 ABAEMO NC(=O)[C@H]1CCN1CC[C@H]1CC[NH2+]C1 757146257 582465066 /nfs/dbraw/zinc/46/50/66/582465066.db2.gz POXZEHCPGIMHOV-RKDXNWHRSA-N 1 1 197.282 -0.454 10 0 ABAEMO NC(=O)[C@@H]1CCN1CC[C@@H]1CC[NH2+]C1 757146254 582465107 /nfs/dbraw/zinc/46/51/07/582465107.db2.gz POXZEHCPGIMHOV-IUCAKERBSA-N 1 1 197.282 -0.454 10 0 ABAEMO NC(=O)[C@H]1CCN1C[C@@H]1[C@H]2C[NH2+]C[C@H]21 757148050 582465263 /nfs/dbraw/zinc/46/52/63/582465263.db2.gz WFONMIBOWZIYHD-RYPBNFRJSA-N 1 1 195.266 -0.989 10 0 ABAEMO NC(=O)[C@@H]1CCN1C[C@@H]1[C@H]2C[NH2+]C[C@H]21 757148049 582465266 /nfs/dbraw/zinc/46/52/66/582465266.db2.gz WFONMIBOWZIYHD-KDXUFGMBSA-N 1 1 195.266 -0.989 10 0 ABAEMO NC(=O)[C@@H]1CC[N@H+]1C1CCC(O)CC1 757146519 582465361 /nfs/dbraw/zinc/46/53/61/582465361.db2.gz OFPKPVIDSYFLET-HACHORDNSA-N 1 1 198.266 -0.151 10 0 ABAEMO NC(=O)[C@H]1CC[N@H+]1C1CCC(O)CC1 757146508 582465477 /nfs/dbraw/zinc/46/54/77/582465477.db2.gz OFPKPVIDSYFLET-AMDVSUOASA-N 1 1 198.266 -0.151 10 0 ABAEMO FC(F)[C@H]1CC[NH2+]C2(CNC2)O1 757149087 582465758 /nfs/dbraw/zinc/46/57/58/582465758.db2.gz VZRQVSGEHBHUJE-RXMQYKEDSA-N 1 1 178.182 -0.071 10 0 ABAEMO FC(F)[C@H]1CCNC2(C[NH2+]C2)O1 757149087 582465761 /nfs/dbraw/zinc/46/57/61/582465761.db2.gz VZRQVSGEHBHUJE-RXMQYKEDSA-N 1 1 178.182 -0.071 10 0 ABAEMO COC[C@@H]1CCOC2(C[NH2+]C2)N1 757150237 582465796 /nfs/dbraw/zinc/46/57/96/582465796.db2.gz QJXGZJHCXKQDBP-ZETCQYMHSA-N 1 1 172.228 -0.689 10 0 ABAEMO COC[C@H]1CCOC2(C[NH2+]C2)N1 757150229 582465804 /nfs/dbraw/zinc/46/58/04/582465804.db2.gz QJXGZJHCXKQDBP-SSDOTTSWSA-N 1 1 172.228 -0.689 10 0 ABAEMO FC(F)[C@@H]1CC[NH2+]C2(CNC2)O1 757149097 582465807 /nfs/dbraw/zinc/46/58/07/582465807.db2.gz VZRQVSGEHBHUJE-YFKPBYRVSA-N 1 1 178.182 -0.071 10 0 ABAEMO FC(F)[C@@H]1CCNC2(C[NH2+]C2)O1 757149097 582465808 /nfs/dbraw/zinc/46/58/08/582465808.db2.gz VZRQVSGEHBHUJE-YFKPBYRVSA-N 1 1 178.182 -0.071 10 0 ABAEMO C[C@@H]1CC[NH2+]C2(CNC2)O1 757150395 582465810 /nfs/dbraw/zinc/46/58/10/582465810.db2.gz YJAJZOOXVAVNRB-ZCFIWIBFSA-N 1 1 142.202 -0.316 10 0 ABAEMO C[C@@H]1CCNC2(C[NH2+]C2)O1 757150395 582465811 /nfs/dbraw/zinc/46/58/11/582465811.db2.gz YJAJZOOXVAVNRB-ZCFIWIBFSA-N 1 1 142.202 -0.316 10 0 ABAEMO C1CC12C[NH2+]C1(CNC1)OC2 757149794 582466037 /nfs/dbraw/zinc/46/60/37/582466037.db2.gz WSOJGNDBLODPET-UHFFFAOYSA-N 1 1 154.213 -0.314 10 0 ABAEMO C1CC12CNC1(C[NH2+]C1)OC2 757149794 582466039 /nfs/dbraw/zinc/46/60/39/582466039.db2.gz WSOJGNDBLODPET-UHFFFAOYSA-N 1 1 154.213 -0.314 10 0 ABAEMO NC(=O)[C@H]1CCN1c1ccc[nH+]c1N 757150911 582466332 /nfs/dbraw/zinc/46/63/32/582466332.db2.gz WZWYOKDGEJWZRY-SSDOTTSWSA-N 1 1 192.222 -0.272 10 0 ABAEMO NC(=O)[C@@H]1CCN1c1ccc[nH+]c1N 757150929 582466427 /nfs/dbraw/zinc/46/64/27/582466427.db2.gz WZWYOKDGEJWZRY-ZETCQYMHSA-N 1 1 192.222 -0.272 10 0 ABAEMO C[C@H]1CC[NH2+]C2(CNC2)O1 757150390 582466429 /nfs/dbraw/zinc/46/64/29/582466429.db2.gz YJAJZOOXVAVNRB-LURJTMIESA-N 1 1 142.202 -0.316 10 0 ABAEMO C[C@H]1CCNC2(C[NH2+]C2)O1 757150390 582466430 /nfs/dbraw/zinc/46/64/30/582466430.db2.gz YJAJZOOXVAVNRB-LURJTMIESA-N 1 1 142.202 -0.316 10 0 ABAEMO NC(=O)[C@@H]1CCN1c1[nH+]cccc1N 757152051 582466990 /nfs/dbraw/zinc/46/69/90/582466990.db2.gz YNJOVWMONUETOH-ZETCQYMHSA-N 1 1 192.222 -0.272 10 0 ABAEMO NC(=O)[C@H]1CCN1c1[nH+]cccc1N 757152049 582467006 /nfs/dbraw/zinc/46/70/06/582467006.db2.gz YNJOVWMONUETOH-SSDOTTSWSA-N 1 1 192.222 -0.272 10 0 ABAEMO FC1(F)CNC2(C[NH2+]C2)OC1 757153749 582467531 /nfs/dbraw/zinc/46/75/31/582467531.db2.gz XFKCPHBHGJCWSQ-UHFFFAOYSA-N 1 1 164.155 -0.459 10 0 ABAEMO Nc1cn[nH]c1[C@@H]1C[NH2+]CCN1 757170869 582469900 /nfs/dbraw/zinc/46/99/00/582469900.db2.gz KKKUSMFFTFWAFT-LURJTMIESA-N 1 1 167.216 -0.774 10 0 ABAEMO N[C@@H]1C[C@H](O)[C@]12CCC[NH2+]C2 757168776 582470194 /nfs/dbraw/zinc/47/01/94/582470194.db2.gz NFDKSRCPBGJLAZ-CSMHCCOUSA-N 1 1 156.229 -0.552 10 0 ABAEMO N[C@@H]1C[C@H](O)[C@@]12CCC[NH2+]C2 757168778 582470239 /nfs/dbraw/zinc/47/02/39/582470239.db2.gz NFDKSRCPBGJLAZ-GJMOJQLCSA-N 1 1 156.229 -0.552 10 0 ABAEMO Nc1cn[nH]c1[C@H]1C[NH2+]CCN1 757170875 582470250 /nfs/dbraw/zinc/47/02/50/582470250.db2.gz KKKUSMFFTFWAFT-ZCFIWIBFSA-N 1 1 167.216 -0.774 10 0 ABAEMO N[C@@H]1C[C@@H](O)[C@@]12CCC[NH2+]C2 757168774 582470432 /nfs/dbraw/zinc/47/04/32/582470432.db2.gz NFDKSRCPBGJLAZ-BWZBUEFSSA-N 1 1 156.229 -0.552 10 0 ABAEMO N[C@@H]1C[C@@H](O)[C@]12CCC[NH2+]C2 757168779 582470526 /nfs/dbraw/zinc/47/05/26/582470526.db2.gz NFDKSRCPBGJLAZ-PRJMDXOYSA-N 1 1 156.229 -0.552 10 0 ABAEMO COC(=O)[C@H]1C[NH2+]C[C@@H]1c1cnc[nH]1 757191145 582471823 /nfs/dbraw/zinc/47/18/23/582471823.db2.gz RWVZMMOYVGPXMT-BQBZGAKWSA-N 1 1 195.222 -0.114 10 0 ABAEMO OCCC[N@@H+](CCO)CCF 146570367 582473820 /nfs/dbraw/zinc/47/38/20/582473820.db2.gz GDGVSICQDVLRBL-UHFFFAOYSA-N 1 1 165.208 -0.367 10 0 ABAEMO C[C@@H]1[C@@H]([NH+]=c2nn[n-]n2C)CC[N@@H+]1C 719568200 1441870033 /nfs/dbraw/zinc/87/00/33/1441870033.db2.gz ARVXUHMUANBDFM-RQJHMYQMSA-N 1 1 196.258 -0.864 10 0 ABAEMO C[C@@H]1[C@@H]([NH+]=c2nn[n-]n2C)CC[N@H+]1C 719568200 1441870036 /nfs/dbraw/zinc/87/00/36/1441870036.db2.gz 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25950018 169369520 /nfs/dbraw/zinc/36/95/20/169369520.db2.gz MGVBPCYCRIQOIA-UHFFFAOYSA-N 1 1 138.170 -0.294 10 0 ABAEMO O=C1CCC(=O)N2CC[NH2+]C[C@H]12 82402054 169369707 /nfs/dbraw/zinc/36/97/07/169369707.db2.gz ZXVWULBANVMCJA-ZCFIWIBFSA-N 1 1 168.196 -0.850 10 0 ABAEMO O=C1CCCN1C1=[NH+]CCN1 5133381 169371806 /nfs/dbraw/zinc/37/18/06/169371806.db2.gz BFKNTKMFXWGZGG-UHFFFAOYSA-N 1 1 153.185 -0.432 10 0 ABAEMO O=C1CCC[C@@H]1[NH+](CCO)CCO 50141706 169372719 /nfs/dbraw/zinc/37/27/19/169372719.db2.gz XAXCKHSPWDLKFK-QMMMGPOBSA-N 1 1 187.239 -0.605 10 0 ABAEMO O=C1CCC[C@H]1[NH+](CCO)CCO 50141708 169373060 /nfs/dbraw/zinc/37/30/60/169373060.db2.gz XAXCKHSPWDLKFK-MRVPVSSYSA-N 1 1 187.239 -0.605 10 0 ABAEMO O=C1CCN(C[C@@H]2CC[NH2+]C2)CCN1 62100557 169373358 /nfs/dbraw/zinc/37/33/58/169373358.db2.gz OLSTVMKQHSVEMF-SECBINFHSA-N 1 1 197.282 -0.582 10 0 ABAEMO O=C1CC[N@H+]2CCC[C@H]2N1 39078751 169373383 /nfs/dbraw/zinc/37/33/83/169373383.db2.gz MUBOFPPVZCKWOA-LURJTMIESA-N 1 1 140.186 -0.072 10 0 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51666565 169378095 /nfs/dbraw/zinc/37/80/95/169378095.db2.gz XPBLCWUZAJUEFY-UHFFFAOYSA-N 1 1 186.255 -0.419 10 0 ABAEMO O=C1C[NH2+]CCN1CCn1cccn1 51666589 169378140 /nfs/dbraw/zinc/37/81/40/169378140.db2.gz ZFCAVDJISAZOEZ-UHFFFAOYSA-N 1 1 194.238 -0.685 10 0 ABAEMO O=C1C[NH2+]CCN1Cc1ccc[nH]1 77267612 169378214 /nfs/dbraw/zinc/37/82/14/169378214.db2.gz UVUATIOFYQSVMO-UHFFFAOYSA-N 1 1 179.223 -0.054 10 0 ABAEMO O=C1C[NH2+][C@H]2CCN1C2 39095744 169378324 /nfs/dbraw/zinc/37/83/24/169378324.db2.gz HTVCWCDVMNENKS-YFKPBYRVSA-N 1 1 126.159 -0.810 10 0 ABAEMO O=C1C[NH2+]C2(CCOCC2)CN1 82401014 169378560 /nfs/dbraw/zinc/37/85/60/169378560.db2.gz JZLCKTCLMVWGPI-UHFFFAOYSA-N 1 1 170.212 -0.745 10 0 ABAEMO O=C1C[NH2+][C@]2(CCCSC2)CN1 82392019 169378846 /nfs/dbraw/zinc/37/88/46/169378846.db2.gz JAENTOFYXNSPAV-MRVPVSSYSA-N 1 1 186.280 -0.028 10 0 ABAEMO O=C1C[NH2+]CCN1Cc1cc[nH]c1 77267616 169378866 /nfs/dbraw/zinc/37/88/66/169378866.db2.gz MQUFQIFBIZDLAT-UHFFFAOYSA-N 1 1 179.223 -0.054 10 0 ABAEMO O=C1C[NH2+]CCN1C1CCC1 70651344 169378899 /nfs/dbraw/zinc/37/88/99/169378899.db2.gz KJEJPGGTUMAATR-UHFFFAOYSA-N 1 1 154.213 -0.029 10 0 ABAEMO O=C1C[NH2+]CCN1C[C@@H]1CCCO1 53339156 169378915 /nfs/dbraw/zinc/37/89/15/169378915.db2.gz ZZPNLPZTCLXAHD-QMMMGPOBSA-N 1 1 184.239 -0.403 10 0 ABAEMO O=C1C[NH2+]CCN1CCF 39079633 169378963 /nfs/dbraw/zinc/37/89/63/169378963.db2.gz ILSVUIMDMCYRSX-UHFFFAOYSA-N 1 1 146.165 -0.612 10 0 ABAEMO O=C1C[C@@H](C[NH+]2CCNCC2)CN1 82393853 169380273 /nfs/dbraw/zinc/38/02/73/169380273.db2.gz GQCRZISLEHIKCW-MRVPVSSYSA-N 1 1 183.255 -0.972 10 0 ABAEMO O=C1C[C@@H]([NH2+]C2COC2)CN1C1CC1 307064573 169380635 /nfs/dbraw/zinc/38/06/35/169380635.db2.gz HYEAQOIIVBSPFZ-SSDOTTSWSA-N 1 1 196.250 -0.262 10 0 ABAEMO O=C1CS[C@@H]2C[NH2+]CCN12 12652465 169380663 /nfs/dbraw/zinc/38/06/63/169380663.db2.gz NSGSVRSOLPGHPH-ZCFIWIBFSA-N 1 1 158.226 -0.509 10 0 ABAEMO O=C1CS[C@H]2C[NH2+]CCN12 12652470 169380834 /nfs/dbraw/zinc/38/08/34/169380834.db2.gz NSGSVRSOLPGHPH-LURJTMIESA-N 1 1 158.226 -0.509 10 0 ABAEMO O=C1C[C@@H]2CCC[C@@]1(O)[NH2+]2 34353612 169381651 /nfs/dbraw/zinc/38/16/51/169381651.db2.gz DUDZBQQYVHUWRU-FSPLSTOPSA-N 1 1 141.170 -0.210 10 0 ABAEMO O=C1C[C@H](C[NH+]2CCNCC2)CN1 82393855 169382156 /nfs/dbraw/zinc/38/21/56/169382156.db2.gz GQCRZISLEHIKCW-QMMMGPOBSA-N 1 1 183.255 -0.972 10 0 ABAEMO O=C1C[C@H]([NH2+]C2COC2)CN1C1CC1 307064574 169382191 /nfs/dbraw/zinc/38/21/91/169382191.db2.gz HYEAQOIIVBSPFZ-ZETCQYMHSA-N 1 1 196.250 -0.262 10 0 ABAEMO O=C1NCCC[C@@H]1NC1=[NH+]CCS1 50396856 169384696 /nfs/dbraw/zinc/38/46/96/169384696.db2.gz PEBYDFZBQVFKCE-LURJTMIESA-N 1 1 199.279 -0.043 10 0 ABAEMO O=C1NCCC[C@@H]1[NH2+]Cc1cc[nH]n1 50395025 169385059 /nfs/dbraw/zinc/38/50/59/169385059.db2.gz BWTHECZFLXUZAU-QMMMGPOBSA-N 1 1 194.238 -0.222 10 0 ABAEMO O=C1NCCC[C@@H]1[NH2+]Cc1cnc[nH]1 54765309 169385515 /nfs/dbraw/zinc/38/55/15/169385515.db2.gz SACPLANBNDEMKA-QMMMGPOBSA-N 1 1 194.238 -0.222 10 0 ABAEMO O=C1NCC[NH2+][C@@H]1[C@H]1CCOC1 84554302 169385661 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145.158 -0.724 10 0 ABAEMO [NH3+]CCNc1nc[nH]c(=O)c1Cl 165686261 344267463 /nfs/dbraw/zinc/26/74/63/344267463.db2.gz QAYDFAWZCUCFHM-UHFFFAOYSA-N 1 1 188.618 -0.206 10 0 ABAEMO [NH3+]Cc1nnc(OC2COC2)s1 165704116 344267721 /nfs/dbraw/zinc/26/77/21/344267721.db2.gz IOCYYGXZWDMUIV-UHFFFAOYSA-N 1 1 187.224 -0.226 10 0 ABAEMO C[C@H]1CN(C2=[NH+]CCN2)C[C@@H](C)N1 165747646 344268657 /nfs/dbraw/zinc/26/86/57/344268657.db2.gz JPQNQQCYDTVULD-OCAPTIKFSA-N 1 1 182.271 -0.372 10 0 ABAEMO C[C@@H]1CN(C2=[NH+]CCN2)C[C@@H](C)N1 165747905 344268666 /nfs/dbraw/zinc/26/86/66/344268666.db2.gz JPQNQQCYDTVULD-HTQZYQBOSA-N 1 1 182.271 -0.372 10 0 ABAEMO C[C@H]1CN(C2=[NH+]CCN2)C[C@H](C)N1 165747781 344268736 /nfs/dbraw/zinc/26/87/36/344268736.db2.gz JPQNQQCYDTVULD-YUMQZZPRSA-N 1 1 182.271 -0.372 10 0 ABAEMO CCN(C1=[NH+]CCN1)C1CNC1 165752579 344268817 /nfs/dbraw/zinc/26/88/17/344268817.db2.gz QRLNDTHXQIIKHV-UHFFFAOYSA-N 1 1 168.244 -0.761 10 0 ABAEMO C[C@H]1CN[C@H](C)CN1C1=[NH+]CCN1 165750371 344268830 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-0.547 10 0 ABAEMO CC[N@@H+]1CCO[C@H](CNC=O)C1 165770891 344269292 /nfs/dbraw/zinc/26/92/92/344269292.db2.gz HPBDQMKNOOSIHN-MRVPVSSYSA-N 1 1 172.228 -0.547 10 0 ABAEMO CC[N@H+]1CCO[C@H](CNC=O)C1 165770891 344269293 /nfs/dbraw/zinc/26/92/93/344269293.db2.gz HPBDQMKNOOSIHN-MRVPVSSYSA-N 1 1 172.228 -0.547 10 0 ABAEMO N[C@@H]1CCCC[C@@H]1NC1=[NH+]CCN1 165793595 344269636 /nfs/dbraw/zinc/26/96/36/344269636.db2.gz HSVJOVIHSBOTKN-SFYZADRCSA-N 1 1 182.271 -0.195 10 0 ABAEMO N[C@H]1CCCC[C@H]1NC1=[NH+]CCN1 165793975 344269663 /nfs/dbraw/zinc/26/96/63/344269663.db2.gz HSVJOVIHSBOTKN-JGVFFNPUSA-N 1 1 182.271 -0.195 10 0 ABAEMO N[C@@H]1CCC[C@H]1NC1=[NH+]CCN1 165798033 344269667 /nfs/dbraw/zinc/26/96/67/344269667.db2.gz CHYBQKVSHNMCFQ-RNFRBKRXSA-N 1 1 168.244 -0.585 10 0 ABAEMO N[C@H]1CCC[C@@H]1NC1=[NH+]CCN1 165798157 344269677 /nfs/dbraw/zinc/26/96/77/344269677.db2.gz CHYBQKVSHNMCFQ-BQBZGAKWSA-N 1 1 168.244 -0.585 10 0 ABAEMO N[C@H]1CCCC[C@@H]1NC1=[NH+]CCN1 165793863 344269815 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CC[C@H](N)CNC1=[NH+]CCN1 165800323 344270194 /nfs/dbraw/zinc/27/01/94/344270194.db2.gz CTNPKNZBFUKNRG-LURJTMIESA-N 1 1 156.233 -0.728 10 0 ABAEMO CC(C)(N)CNC1=[NH+]CCN1 165808374 344270205 /nfs/dbraw/zinc/27/02/05/344270205.db2.gz GEJFILNEEWQWGF-UHFFFAOYSA-N 1 1 156.233 -0.728 10 0 ABAEMO CC[C@@H](CN)NC1=[NH+]CCN1 165802811 344270226 /nfs/dbraw/zinc/27/02/26/344270226.db2.gz QYTQOOCPIDNHMY-LURJTMIESA-N 1 1 156.233 -0.728 10 0 ABAEMO CC[C@@H](N)CNC1=[NH+]CCN1 165800450 344270308 /nfs/dbraw/zinc/27/03/08/344270308.db2.gz CTNPKNZBFUKNRG-ZCFIWIBFSA-N 1 1 156.233 -0.728 10 0 ABAEMO NCC1(NC2=[NH+]CCN2)CCCC1 165801418 344270374 /nfs/dbraw/zinc/27/03/74/344270374.db2.gz BDDINFLUOIAVEN-UHFFFAOYSA-N 1 1 182.271 -0.193 10 0 ABAEMO [NH3+][C@@H](CO)c1nc2cncnc2[nH]1 165819125 344270600 /nfs/dbraw/zinc/27/06/00/344270600.db2.gz MVOSPHKWZLBDOO-BYPYZUCNSA-N 1 1 179.183 -0.655 10 0 ABAEMO [NH3+][C@H](CO)c1nc2cncnc2[nH]1 165818984 344270684 /nfs/dbraw/zinc/27/06/84/344270684.db2.gz MVOSPHKWZLBDOO-SCSAIBSYSA-N 1 1 179.183 -0.655 10 0 ABAEMO C[NH+]1CCN(c2nc(CO)co2)CC1 165949823 344272735 /nfs/dbraw/zinc/27/27/35/344272735.db2.gz IGZGNEVZOFDJDY-UHFFFAOYSA-N 1 1 197.238 -0.081 10 0 ABAEMO O=C([C@H]1COCC[NH2+]1)N1CC=CCC1 165988658 344273369 /nfs/dbraw/zinc/27/33/69/344273369.db2.gz GDNVAXOTLOLGDF-SECBINFHSA-N 1 1 196.250 -0.237 10 0 ABAEMO O=C([C@@H]1COCC[NH2+]1)N1CC=CCC1 165988536 344273401 /nfs/dbraw/zinc/27/34/01/344273401.db2.gz GDNVAXOTLOLGDF-VIFPVBQESA-N 1 1 196.250 -0.237 10 0 ABAEMO COC(=O)[C@@]1([NH3+])CC[C@H](O)C1 166094836 344274405 /nfs/dbraw/zinc/27/44/05/344274405.db2.gz KZAJEEVFNJXDFC-CAHLUQPWSA-N 1 1 159.185 -0.598 10 0 ABAEMO CC1(C)OCC[NH2+][C@H]1C(N)=O 166140041 344275407 /nfs/dbraw/zinc/27/54/07/344275407.db2.gz SZWYPLLUKIYQEG-YFKPBYRVSA-N 1 1 158.201 -0.761 10 0 ABAEMO [NH3+]CCOc1nc[nH]c(=O)c1Cl 166414557 344281252 /nfs/dbraw/zinc/28/12/52/344281252.db2.gz YXSYSWNOSBFLGP-UHFFFAOYSA-N 1 1 189.602 -0.239 10 0 ABAEMO C[C@@]12CCC[N@H+]1CC(=O)NC2 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C[NH+](C)Cc1nc2ncnc(N)c2[nH]1 167345166 344302942 /nfs/dbraw/zinc/30/29/42/344302942.db2.gz OQJRKRXQXYIATI-UHFFFAOYSA-N 1 1 192.226 -0.003 10 0 ABAEMO C[C@@H]([NH3+])c1nc2c(N)ncnc2[nH]1 167329799 344303156 /nfs/dbraw/zinc/30/31/56/344303156.db2.gz PWXFYIKELZHVLC-GSVOUGTGSA-N 1 1 178.199 -0.045 10 0 ABAEMO Nc1c[nH+]ccc1NS(N)(=O)=O 167406248 344304506 /nfs/dbraw/zinc/30/45/06/344304506.db2.gz SJQQNKWAKSQWCQ-UHFFFAOYSA-N 1 1 188.212 -0.721 10 0 ABAEMO CO[C@@H](C)CN1CC[NH2+]CC1=O 167436107 344305348 /nfs/dbraw/zinc/30/53/48/344305348.db2.gz KIJQZUALCRFLOU-ZETCQYMHSA-N 1 1 172.228 -0.547 10 0 ABAEMO CO[C@H](C)CN1CC[NH2+]CC1=O 167436218 344305536 /nfs/dbraw/zinc/30/55/36/344305536.db2.gz KIJQZUALCRFLOU-SSDOTTSWSA-N 1 1 172.228 -0.547 10 0 ABAEMO C[NH2+]Cc1ncn([C@H]2CCOC2)n1 167483564 344306384 /nfs/dbraw/zinc/30/63/84/344306384.db2.gz HOUDZFDLVSSSEQ-ZETCQYMHSA-N 1 1 182.227 -0.041 10 0 ABAEMO C[NH2+]Cc1ncn([C@@H]2CCOC2)n1 167483452 344306460 /nfs/dbraw/zinc/30/64/60/344306460.db2.gz 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/nfs/dbraw/zinc/68/07/43/344680743.db2.gz PYLVOXQKXDMYFV-JTQLQIEISA-N 1 1 199.298 -0.079 10 0 ABAEMO CC(C)(CN)[N@H+]1CC[C@](C)(C(N)=O)C1 232528190 344680744 /nfs/dbraw/zinc/68/07/44/344680744.db2.gz PYLVOXQKXDMYFV-JTQLQIEISA-N 1 1 199.298 -0.079 10 0 ABAEMO CC(C)(C[NH3+])CN1C[C@@H](O)[C@H](O)C1 232526885 344680820 /nfs/dbraw/zinc/68/08/20/344680820.db2.gz OASQBMWXVAJCMD-HTQZYQBOSA-N 1 1 188.271 -0.991 10 0 ABAEMO CC(C)(C[NH3+])CN1C[C@H](O)[C@@H](O)C1 232526890 344680900 /nfs/dbraw/zinc/68/09/00/344680900.db2.gz OASQBMWXVAJCMD-YUMQZZPRSA-N 1 1 188.271 -0.991 10 0 ABAEMO CC(C)(CN)[N@@H+]1CC[C@@](C)(C(N)=O)C1 232528170 344680914 /nfs/dbraw/zinc/68/09/14/344680914.db2.gz PYLVOXQKXDMYFV-SNVBAGLBSA-N 1 1 199.298 -0.079 10 0 ABAEMO CC(C)(CN)[N@H+]1CC[C@@](C)(C(N)=O)C1 232528170 344680917 /nfs/dbraw/zinc/68/09/17/344680917.db2.gz PYLVOXQKXDMYFV-SNVBAGLBSA-N 1 1 199.298 -0.079 10 0 ABAEMO CC(C)(C[NH3+])CN1C[C@H](O)[C@H](O)C1 232526893 344680944 /nfs/dbraw/zinc/68/09/44/344680944.db2.gz OASQBMWXVAJCMD-OCAPTIKFSA-N 1 1 188.271 -0.991 10 0 ABAEMO CC1CC2(C1)[NH2+]CCNC2=O 232794312 344690909 /nfs/dbraw/zinc/69/09/09/344690909.db2.gz WWASUTHPFAYBDC-UHFFFAOYSA-N 1 1 154.213 -0.126 10 0 ABAEMO CC1C[NH+](C[C@@H]2COCCN2)C1 232829012 344693772 /nfs/dbraw/zinc/69/37/72/344693772.db2.gz XNPVQICRQVVIIT-SECBINFHSA-N 1 1 170.256 -0.074 10 0 ABAEMO CC1C[NH+](C[C@H]2COCCN2)C1 232829160 344693854 /nfs/dbraw/zinc/69/38/54/344693854.db2.gz XNPVQICRQVVIIT-VIFPVBQESA-N 1 1 170.256 -0.074 10 0 ABAEMO C[C@H](C[NH3+])N[C@H]1CCOC1 235463702 344750505 /nfs/dbraw/zinc/75/05/05/344750505.db2.gz ULMDZZGNTNGBQJ-RQJHMYQMSA-N 1 1 144.218 -0.288 10 0 ABAEMO C[C@H](C[NH3+])N[C@@H]1CCOC1 235460529 344750574 /nfs/dbraw/zinc/75/05/74/344750574.db2.gz ULMDZZGNTNGBQJ-RNFRBKRXSA-N 1 1 144.218 -0.288 10 0 ABAEMO CC[NH2+]Cc1nnc(N)o1 233514349 344702704 /nfs/dbraw/zinc/70/27/04/344702704.db2.gz KBUPKNSQNFUNOV-UHFFFAOYSA-N 1 1 142.162 -0.239 10 0 ABAEMO CCNc1nnc(C[NH3+])o1 233691940 344703485 /nfs/dbraw/zinc/70/34/85/344703485.db2.gz RKEXECGWBOHNDE-UHFFFAOYSA-N 1 1 142.162 -0.040 10 0 ABAEMO CCOC1CC(N2CC[NH2+]CC2=O)C1 233747068 344703772 /nfs/dbraw/zinc/70/37/72/344703772.db2.gz IQGIOFMCVZBYHG-UHFFFAOYSA-N 1 1 198.266 -0.014 10 0 ABAEMO CCN(C)c1nnc(C[NH3+])o1 233992381 344709471 /nfs/dbraw/zinc/70/94/71/344709471.db2.gz ZFXJVZTXOYHNPH-UHFFFAOYSA-N 1 1 156.189 -0.016 10 0 ABAEMO CCn1cc[nH+]c1N1C[C@@H](O)[C@H](O)C1 234185529 344714233 /nfs/dbraw/zinc/71/42/33/344714233.db2.gz WFZYESRWJBQWBD-HTQZYQBOSA-N 1 1 197.238 -0.555 10 0 ABAEMO CCn1cc[nH+]c1N1C[C@H](O)[C@@H](O)C1 234185642 344714355 /nfs/dbraw/zinc/71/43/55/344714355.db2.gz WFZYESRWJBQWBD-YUMQZZPRSA-N 1 1 197.238 -0.555 10 0 ABAEMO CCn1cc[nH+]c1N1C[C@H](O)[C@H](O)C1 234185675 344714425 /nfs/dbraw/zinc/71/44/25/344714425.db2.gz WFZYESRWJBQWBD-OCAPTIKFSA-N 1 1 197.238 -0.555 10 0 ABAEMO CCn1cc([C@@H]([NH3+])CN)cn1 234214222 344715022 /nfs/dbraw/zinc/71/50/22/344715022.db2.gz KSLYZSCWULUFIE-ZETCQYMHSA-N 1 1 154.217 -0.139 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/nfs/dbraw/zinc/72/57/08/344725708.db2.gz FXVBWRUSWUJPLT-UHFFFAOYSA-N 1 1 170.212 -0.747 10 0 ABAEMO CO[C@H]1CC[N@@H+](CC(N)=S)C1 234794937 344727692 /nfs/dbraw/zinc/72/76/92/344727692.db2.gz CWKPHHAAYSTZNE-LURJTMIESA-N 1 1 174.269 -0.007 10 0 ABAEMO CO[C@@H]1CC[N@@H+](CC(N)=S)C1 234823454 344728871 /nfs/dbraw/zinc/72/88/71/344728871.db2.gz CWKPHHAAYSTZNE-ZCFIWIBFSA-N 1 1 174.269 -0.007 10 0 ABAEMO COC1CC2(COC(N)=[NH+]2)C1 234815801 344728940 /nfs/dbraw/zinc/72/89/40/344728940.db2.gz YRVIVUXYFRKLGA-UHFFFAOYSA-N 1 1 156.185 -0.121 10 0 ABAEMO CO[C@H]1CN(CCC[NH3+])C[C@@H]1OC 234873354 344729961 /nfs/dbraw/zinc/72/99/61/344729961.db2.gz YMLJFLFPFPPSHE-IUCAKERBSA-N 1 1 188.271 -0.319 10 0 ABAEMO C[C@@H](C[NH3+])N[C@H]1CCOC1 235100826 344732891 /nfs/dbraw/zinc/73/28/91/344732891.db2.gz ULMDZZGNTNGBQJ-BQBZGAKWSA-N 1 1 144.218 -0.288 10 0 ABAEMO C[C@@H](CN)[NH2+][C@H]1CCC(=O)N(C)C1=O 235098843 344733079 /nfs/dbraw/zinc/73/30/79/344733079.db2.gz KGDLWWUSSINSKL-BQBZGAKWSA-N 1 1 199.254 -0.929 10 0 ABAEMO C[C@@H](CN)[N@@H+]1CC[C@@](C)(O)C1 235116679 344733532 /nfs/dbraw/zinc/73/35/32/344733532.db2.gz HEMUTXCTIALWRS-JGVFFNPUSA-N 1 1 158.245 -0.210 10 0 ABAEMO C[C@@H](CN)[N@H+]1CC[C@@](C)(O)C1 235116679 344733534 /nfs/dbraw/zinc/73/35/34/344733534.db2.gz HEMUTXCTIALWRS-JGVFFNPUSA-N 1 1 158.245 -0.210 10 0 ABAEMO C[C@@H](C[NH3+])NC1CC(O)C1 235124414 344733951 /nfs/dbraw/zinc/73/39/51/344733951.db2.gz LHZUHXDRUAGXDZ-VTSJMVTISA-N 1 1 144.218 -0.554 10 0 ABAEMO C[C@@H](C[NH3+])N[C@@H]1CCOC1 235148680 344734346 /nfs/dbraw/zinc/73/43/46/344734346.db2.gz ULMDZZGNTNGBQJ-NKWVEPMBSA-N 1 1 144.218 -0.288 10 0 ABAEMO CC(=O)[C@@H](C)[N@@H+]1C[C@H](O)[C@H](O)C1 235201592 344735454 /nfs/dbraw/zinc/73/54/54/344735454.db2.gz LUCHQWDCWMUKJW-NJUXHZRNSA-N 1 1 173.212 -0.999 10 0 ABAEMO CC(=O)[C@@H](C)[N@H+]1C[C@H](O)[C@H](O)C1 235201592 344735456 /nfs/dbraw/zinc/73/54/56/344735456.db2.gz LUCHQWDCWMUKJW-NJUXHZRNSA-N 1 1 173.212 -0.999 10 0 ABAEMO C[C@@H]([NH3+])c1nnc(N2CC[C@@H](O)C2)o1 235195604 344735528 /nfs/dbraw/zinc/73/55/28/344735528.db2.gz NOPFDRANUHOUGW-PHDIDXHHSA-N 1 1 198.226 -0.340 10 0 ABAEMO C[C@@H](NN)[C@H]1CSCC[N@H+]1C 235203571 344735626 /nfs/dbraw/zinc/73/56/26/344735626.db2.gz SMPKZSQGTOTDHM-RNFRBKRXSA-N 1 1 175.301 -0.115 10 0 ABAEMO C[C@@H](NN)[C@@H]1CSCC[N@H+]1C 235203269 344735727 /nfs/dbraw/zinc/73/57/27/344735727.db2.gz SMPKZSQGTOTDHM-RQJHMYQMSA-N 1 1 175.301 -0.115 10 0 ABAEMO C[C@H]1C[N@@H+](C[C@@H](C)O)C[C@@H]1N 235226989 344736616 /nfs/dbraw/zinc/73/66/16/344736616.db2.gz WSPJXSYIVIOUFJ-RNJXMRFFSA-N 1 1 158.245 -0.354 10 0 ABAEMO C[C@H]1C[N@H+](C[C@@H](C)O)C[C@@H]1N 235226989 344736618 /nfs/dbraw/zinc/73/66/18/344736618.db2.gz WSPJXSYIVIOUFJ-RNJXMRFFSA-N 1 1 158.245 -0.354 10 0 ABAEMO C[C@@H](O)C[N@@H+]1C[C@@H](C)[C@@H](N)C1 235226659 344736707 /nfs/dbraw/zinc/73/67/07/344736707.db2.gz WSPJXSYIVIOUFJ-PRJMDXOYSA-N 1 1 158.245 -0.354 10 0 ABAEMO C[C@@H](O)C[N@H+]1C[C@@H](C)[C@@H](N)C1 235226659 344736708 /nfs/dbraw/zinc/73/67/08/344736708.db2.gz 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347110129 /nfs/dbraw/zinc/11/01/29/347110129.db2.gz WMCGAGPHXNNDCB-QMMMGPOBSA-N 1 1 158.245 -0.208 10 0 ABAEMO NC(=O)[C@H]1CCCC[N@@H+](CCO)C1 616603690 347110057 /nfs/dbraw/zinc/11/00/57/347110057.db2.gz GHYMQQPNNGIMBD-QMMMGPOBSA-N 1 1 186.255 -0.434 10 0 ABAEMO NCC[N@H+]1CCCC[C@H](O)C1 616605254 347110133 /nfs/dbraw/zinc/11/01/33/347110133.db2.gz WMCGAGPHXNNDCB-QMMMGPOBSA-N 1 1 158.245 -0.208 10 0 ABAEMO OCC[N@H+]1CCCC[C@H](O)C1 616603694 347110282 /nfs/dbraw/zinc/11/02/82/347110282.db2.gz GLNRMGSDIDXEHT-QMMMGPOBSA-N 1 1 159.229 -0.175 10 0 ABAEMO NCC[N@H+]1CCCC[C@H](C(N)=O)C1 616604894 347110393 /nfs/dbraw/zinc/11/03/93/347110393.db2.gz SYMHSKQXYLPIGO-QMMMGPOBSA-N 1 1 185.271 -0.468 10 0 ABAEMO NC(=O)[C@H]1CCCCN(CC[NH3+])C1 616604894 347110397 /nfs/dbraw/zinc/11/03/97/347110397.db2.gz SYMHSKQXYLPIGO-QMMMGPOBSA-N 1 1 185.271 -0.468 10 0 ABAEMO [NH3+]CCN1CCC[C@H]1c1c[nH]nn1 616607748 347112889 /nfs/dbraw/zinc/11/28/89/347112889.db2.gz MBIRYSBTWBBVPP-QMMMGPOBSA-N 1 1 181.243 -0.100 10 0 ABAEMO [NH3+]CCN1CCC[C@@H]1c1c[nH]nn1 616607750 347113081 /nfs/dbraw/zinc/11/30/81/347113081.db2.gz MBIRYSBTWBBVPP-MRVPVSSYSA-N 1 1 181.243 -0.100 10 0 ABAEMO [NH3+]CCN1CCC[C@H]1c1nnc[nH]1 616608441 347113824 /nfs/dbraw/zinc/11/38/24/347113824.db2.gz VJFRDFUTAHKARX-ZETCQYMHSA-N 1 1 181.243 -0.100 10 0 ABAEMO [NH3+]CCN1CCC[C@@H]1c1nnc[nH]1 616608548 347113852 /nfs/dbraw/zinc/11/38/52/347113852.db2.gz VJFRDFUTAHKARX-SSDOTTSWSA-N 1 1 181.243 -0.100 10 0 ABAEMO [NH3+]CCN1CCC[C@@H]1c1nn[nH]n1 616608374 347113936 /nfs/dbraw/zinc/11/39/36/347113936.db2.gz RZZCLWQJQASTQD-ZCFIWIBFSA-N 1 1 182.231 -0.705 10 0 ABAEMO [NH3+]CCN1CCC[C@H]1c1nn[nH]n1 616608320 347113945 /nfs/dbraw/zinc/11/39/45/347113945.db2.gz RZZCLWQJQASTQD-LURJTMIESA-N 1 1 182.231 -0.705 10 0 ABAEMO C[N@H+]1CCC[C@@H](S(N)(=O)=O)CC1 616611439 347116045 /nfs/dbraw/zinc/11/60/45/347116045.db2.gz QYEGBNQPYJVTRC-SSDOTTSWSA-N 1 1 192.284 -0.241 10 0 ABAEMO [NH3+]CCN1CC[C@H](c2nc[nH]n2)C1 616612857 347117249 /nfs/dbraw/zinc/11/72/49/347117249.db2.gz ULRWNKIKYRIOCP-ZETCQYMHSA-N 1 1 181.243 -0.447 10 0 ABAEMO OCC[N@H+]1CC[C@H](c2cn[nH]n2)C1 616612963 347117661 /nfs/dbraw/zinc/11/76/61/347117661.db2.gz DOLPRSBFYPLBDB-ZETCQYMHSA-N 1 1 182.227 -0.414 10 0 ABAEMO OCC[N@@H+]1CC[C@H](c2cnn[nH]2)C1 616612963 347117664 /nfs/dbraw/zinc/11/76/64/347117664.db2.gz DOLPRSBFYPLBDB-ZETCQYMHSA-N 1 1 182.227 -0.414 10 0 ABAEMO OCC[N@H+]1CC[C@H](c2cnn[nH]2)C1 616612963 347117667 /nfs/dbraw/zinc/11/76/67/347117667.db2.gz DOLPRSBFYPLBDB-ZETCQYMHSA-N 1 1 182.227 -0.414 10 0 ABAEMO OCC[N@@H+]1CC[C@H](c2c[nH]nn2)C1 616612963 347117671 /nfs/dbraw/zinc/11/76/71/347117671.db2.gz DOLPRSBFYPLBDB-ZETCQYMHSA-N 1 1 182.227 -0.414 10 0 ABAEMO OCC[N@@H+]1CC[C@@H](c2c[nH]nn2)C1 616614123 347119211 /nfs/dbraw/zinc/11/92/11/347119211.db2.gz DOLPRSBFYPLBDB-SSDOTTSWSA-N 1 1 182.227 -0.414 10 0 ABAEMO OCC[N@H+]1CC[C@@H](c2cn[nH]n2)C1 616614123 347119195 /nfs/dbraw/zinc/11/91/95/347119195.db2.gz DOLPRSBFYPLBDB-SSDOTTSWSA-N 1 1 182.227 -0.414 10 0 ABAEMO OCC[N@@H+]1CC[C@@H](c2cnn[nH]2)C1 616614123 347119202 /nfs/dbraw/zinc/11/92/02/347119202.db2.gz DOLPRSBFYPLBDB-SSDOTTSWSA-N 1 1 182.227 -0.414 10 0 ABAEMO OCC[N@H+]1CC[C@@H](c2cnn[nH]2)C1 616614123 347119207 /nfs/dbraw/zinc/11/92/07/347119207.db2.gz DOLPRSBFYPLBDB-SSDOTTSWSA-N 1 1 182.227 -0.414 10 0 ABAEMO OCC[N@H+]1CC[C@@H](c2c[nH]nn2)C1 616614123 347119217 /nfs/dbraw/zinc/11/92/17/347119217.db2.gz DOLPRSBFYPLBDB-SSDOTTSWSA-N 1 1 182.227 -0.414 10 0 ABAEMO CC(=O)[C@H]1CC[N@@H+](CCO)C1 616613981 347119307 /nfs/dbraw/zinc/11/93/07/347119307.db2.gz XQHCPPGZFMWKLV-QMMMGPOBSA-N 1 1 157.213 -0.110 10 0 ABAEMO OCC[N@H+]1CC[C@H](c2nnc[nH]2)C1 616613638 347119547 /nfs/dbraw/zinc/11/95/47/347119547.db2.gz OCGYHCALTPBJKB-ZETCQYMHSA-N 1 1 182.227 -0.414 10 0 ABAEMO OCC[N@H+]1CC[C@H](c2conn2)C1 616613956 347119697 /nfs/dbraw/zinc/11/96/97/347119697.db2.gz WWKOLXOOBAAHDJ-ZETCQYMHSA-N 1 1 183.211 -0.149 10 0 ABAEMO OCC[N@H+]1CC[C@H](c2cnno2)C1 616613967 347120045 /nfs/dbraw/zinc/12/00/45/347120045.db2.gz XAOBCFCDQPUXNT-ZETCQYMHSA-N 1 1 183.211 -0.149 10 0 ABAEMO OCC[N@H+]1CC[C@@H](c2nnc[nH]2)C1 616614540 347120511 /nfs/dbraw/zinc/12/05/11/347120511.db2.gz OCGYHCALTPBJKB-SSDOTTSWSA-N 1 1 182.227 -0.414 10 0 ABAEMO [NH3+]CCN1CCCC[C@@H]1c1nn[nH]n1 616614681 347120526 /nfs/dbraw/zinc/12/05/26/347120526.db2.gz IXSPRACGWNTMCT-SSDOTTSWSA-N 1 1 196.258 -0.315 10 0 ABAEMO CC(=O)[C@@H]1CC[N@@H+](CCO)C1 616614851 347120686 /nfs/dbraw/zinc/12/06/86/347120686.db2.gz XQHCPPGZFMWKLV-MRVPVSSYSA-N 1 1 157.213 -0.110 10 0 ABAEMO OCC[N@H+]1CC[C@@H](c2conn2)C1 616614834 347120785 /nfs/dbraw/zinc/12/07/85/347120785.db2.gz WWKOLXOOBAAHDJ-SSDOTTSWSA-N 1 1 183.211 -0.149 10 0 ABAEMO OCC[N@H+]1CC[C@@H](c2cnno2)C1 616614840 347120917 /nfs/dbraw/zinc/12/09/17/347120917.db2.gz XAOBCFCDQPUXNT-SSDOTTSWSA-N 1 1 183.211 -0.149 10 0 ABAEMO [NH3+]CCN1CC[C@@H](c2nc[nH]n2)C1 616614648 347121043 /nfs/dbraw/zinc/12/10/43/347121043.db2.gz ULRWNKIKYRIOCP-SSDOTTSWSA-N 1 1 181.243 -0.447 10 0 ABAEMO [NH3+]CCN1CCCC[C@H]1c1nn[nH]n1 616616134 347123387 /nfs/dbraw/zinc/12/33/87/347123387.db2.gz IXSPRACGWNTMCT-ZETCQYMHSA-N 1 1 196.258 -0.315 10 0 ABAEMO OCC[N@@H+]1CCC[C@H](c2nn[nH]n2)C1 616617680 347124313 /nfs/dbraw/zinc/12/43/13/347124313.db2.gz CRZRKWJQSSXYDM-ZETCQYMHSA-N 1 1 197.242 -0.629 10 0 ABAEMO OCC[N@H+]1CCC[C@H](c2nn[nH]n2)C1 616617680 347124316 /nfs/dbraw/zinc/12/43/16/347124316.db2.gz CRZRKWJQSSXYDM-ZETCQYMHSA-N 1 1 197.242 -0.629 10 0 ABAEMO OCC[N@H+]1CCC[C@H](c2nnc[nH]2)C1 616617778 347124617 /nfs/dbraw/zinc/12/46/17/347124617.db2.gz JZGPCFQUGYAZLE-QMMMGPOBSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@H+]1CCC[C@H](c2cn[nH]n2)C1 616618567 347125468 /nfs/dbraw/zinc/12/54/68/347125468.db2.gz ZVMGIPAVNPNQMY-QMMMGPOBSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@@H+]1CCC[C@H](c2c[nH]nn2)C1 616618567 347125469 /nfs/dbraw/zinc/12/54/69/347125469.db2.gz ZVMGIPAVNPNQMY-QMMMGPOBSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@H+]1CCC[C@H](c2c[nH]nn2)C1 616618567 347125475 /nfs/dbraw/zinc/12/54/75/347125475.db2.gz ZVMGIPAVNPNQMY-QMMMGPOBSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@@H+]1CCC[C@H](c2cnn[nH]2)C1 616618567 347125476 /nfs/dbraw/zinc/12/54/76/347125476.db2.gz ZVMGIPAVNPNQMY-QMMMGPOBSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@H+]1CCC[C@H](c2cnn[nH]2)C1 616618567 347125481 /nfs/dbraw/zinc/12/54/81/347125481.db2.gz ZVMGIPAVNPNQMY-QMMMGPOBSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@H+]1CCC[C@@H](c2nnc[nH]2)C1 616620436 347126006 /nfs/dbraw/zinc/12/60/06/347126006.db2.gz JZGPCFQUGYAZLE-MRVPVSSYSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@@H+]1CCC[C@@H](c2nn[nH]n2)C1 616619946 347126125 /nfs/dbraw/zinc/12/61/25/347126125.db2.gz CRZRKWJQSSXYDM-SSDOTTSWSA-N 1 1 197.242 -0.629 10 0 ABAEMO [NH3+]CCN1CCC(c2c[nH]nn2)CC1 616620356 347126188 /nfs/dbraw/zinc/12/61/88/347126188.db2.gz WXIQRMYJCODVEX-UHFFFAOYSA-N 1 1 195.270 -0.057 10 0 ABAEMO OCC[NH+]1CCC(c2c[nH]nn2)CC1 616620362 347126395 /nfs/dbraw/zinc/12/63/95/347126395.db2.gz XJGYORIPNVKLSE-UHFFFAOYSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@H+]1CCC[C@@H](c2cn[nH]n2)C1 616621847 347127012 /nfs/dbraw/zinc/12/70/12/347127012.db2.gz ZVMGIPAVNPNQMY-MRVPVSSYSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@@H+]1CCC[C@@H](c2c[nH]nn2)C1 616621847 347127014 /nfs/dbraw/zinc/12/70/14/347127014.db2.gz ZVMGIPAVNPNQMY-MRVPVSSYSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@H+]1CCC[C@@H](c2c[nH]nn2)C1 616621847 347127015 /nfs/dbraw/zinc/12/70/15/347127015.db2.gz ZVMGIPAVNPNQMY-MRVPVSSYSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@@H+]1CCC[C@@H](c2cnn[nH]2)C1 616621847 347127016 /nfs/dbraw/zinc/12/70/16/347127016.db2.gz ZVMGIPAVNPNQMY-MRVPVSSYSA-N 1 1 196.254 -0.024 10 0 ABAEMO OCC[N@H+]1CCC[C@@H](c2cnn[nH]2)C1 616621847 347127017 /nfs/dbraw/zinc/12/70/17/347127017.db2.gz ZVMGIPAVNPNQMY-MRVPVSSYSA-N 1 1 196.254 -0.024 10 0 ABAEMO NC(=O)[C@H]1CCCCC[N@H+]1CCO 616623126 347128372 /nfs/dbraw/zinc/12/83/72/347128372.db2.gz LTHOYFUQSLRAJX-MRVPVSSYSA-N 1 1 186.255 -0.291 10 0 ABAEMO NC(=O)[C@@H]1CCCCC[N@H+]1CCO 616625115 347129432 /nfs/dbraw/zinc/12/94/32/347129432.db2.gz LTHOYFUQSLRAJX-QMMMGPOBSA-N 1 1 186.255 -0.291 10 0 ABAEMO C[N@H+]1CCCC[C@H](S(N)(=O)=O)C1 616628072 347129971 /nfs/dbraw/zinc/12/99/71/347129971.db2.gz JTRUFJMUJCPVKB-ZETCQYMHSA-N 1 1 192.284 -0.241 10 0 ABAEMO NC(=O)[C@H]1CCC[N@@H+](CCO)CC1 616626739 347130247 /nfs/dbraw/zinc/13/02/47/347130247.db2.gz AMFFYFCCFGJOAG-QMMMGPOBSA-N 1 1 186.255 -0.434 10 0 ABAEMO C[N@H+]1CCC[C@H](S(N)(=O)=O)CC1 616628917 347130797 /nfs/dbraw/zinc/13/07/97/347130797.db2.gz QYEGBNQPYJVTRC-ZETCQYMHSA-N 1 1 192.284 -0.241 10 0 ABAEMO c1nnc([C@H]2C[NH2+]CCN2)[nH]1 616630075 347130996 /nfs/dbraw/zinc/13/09/96/347130996.db2.gz KYCNUUSVZJJMFG-RXMQYKEDSA-N 1 1 153.189 -0.961 10 0 ABAEMO NCC[N@H+]1CCCC[C@@H](C(N)=O)C1 616630754 347131578 /nfs/dbraw/zinc/13/15/78/347131578.db2.gz SYMHSKQXYLPIGO-MRVPVSSYSA-N 1 1 185.271 -0.468 10 0 ABAEMO NC(=O)[C@@H]1CCCCN(CC[NH3+])C1 616630754 347131579 /nfs/dbraw/zinc/13/15/79/347131579.db2.gz SYMHSKQXYLPIGO-MRVPVSSYSA-N 1 1 185.271 -0.468 10 0 ABAEMO CC[N@H+]1CCN[C@@H](OC)C1 616631803 347131643 /nfs/dbraw/zinc/13/16/43/347131643.db2.gz DMSOBRXKVGDEFN-ZETCQYMHSA-N 1 1 144.218 -0.116 10 0 ABAEMO CCN1CC[NH2+][C@@H](OC)C1 616631803 347131646 /nfs/dbraw/zinc/13/16/46/347131646.db2.gz DMSOBRXKVGDEFN-ZETCQYMHSA-N 1 1 144.218 -0.116 10 0 ABAEMO OCC[N@H+]1CCN[C@@H](c2ncc[nH]2)C1 616631724 347131717 /nfs/dbraw/zinc/13/17/17/347131717.db2.gz BLRRSZCSGQSJKY-MRVPVSSYSA-N 1 1 196.254 -0.652 10 0 ABAEMO CC[N@H+]1CCN[C@@H](C(C)=O)C1 616631791 347131835 /nfs/dbraw/zinc/13/18/35/347131835.db2.gz CUFATSAUUKJNJM-MRVPVSSYSA-N 1 1 156.229 -0.131 10 0 ABAEMO CCN1CC[NH2+][C@@H](C(C)=O)C1 616631791 347131838 /nfs/dbraw/zinc/13/18/38/347131838.db2.gz CUFATSAUUKJNJM-MRVPVSSYSA-N 1 1 156.229 -0.131 10 0 ABAEMO CC[N@H+]1CCN[C@@H](C(=O)OC)C1 616631832 347132075 /nfs/dbraw/zinc/13/20/75/347132075.db2.gz GJCGETJITKWKRS-SSDOTTSWSA-N 1 1 172.228 -0.547 10 0 ABAEMO NCC[N@@H+]1CCC[C@H](C(N)=O)CC1 616630450 347132133 /nfs/dbraw/zinc/13/21/33/347132133.db2.gz YFFAJAIAOOIEIG-QMMMGPOBSA-N 1 1 185.271 -0.468 10 0 ABAEMO NCC[N@H+]1CCC[C@H](C(N)=O)CC1 616630450 347132134 /nfs/dbraw/zinc/13/21/34/347132134.db2.gz YFFAJAIAOOIEIG-QMMMGPOBSA-N 1 1 185.271 -0.468 10 0 ABAEMO NCC[N@@H+]1CCCC[C@@H](O)C1 616630966 347132165 /nfs/dbraw/zinc/13/21/65/347132165.db2.gz WMCGAGPHXNNDCB-MRVPVSSYSA-N 1 1 158.245 -0.208 10 0 ABAEMO NCC[N@H+]1CCCC[C@@H](O)C1 616630966 347132169 /nfs/dbraw/zinc/13/21/69/347132169.db2.gz WMCGAGPHXNNDCB-MRVPVSSYSA-N 1 1 158.245 -0.208 10 0 ABAEMO CC[N@H+]1CCN[C@H](OC)C1 616632021 347132514 /nfs/dbraw/zinc/13/25/14/347132514.db2.gz DMSOBRXKVGDEFN-SSDOTTSWSA-N 1 1 144.218 -0.116 10 0 ABAEMO CCN1CC[NH2+][C@H](OC)C1 616632021 347132515 /nfs/dbraw/zinc/13/25/15/347132515.db2.gz DMSOBRXKVGDEFN-SSDOTTSWSA-N 1 1 144.218 -0.116 10 0 ABAEMO C[N@@H+]1CCN[C@@H](c2cnno2)C1 616631843 347132548 /nfs/dbraw/zinc/13/25/48/347132548.db2.gz GNONZZRRWOJCCV-ZCFIWIBFSA-N 1 1 168.200 -0.354 10 0 ABAEMO C[N@H+]1CCN[C@@H](c2cnno2)C1 616631843 347132551 /nfs/dbraw/zinc/13/25/51/347132551.db2.gz GNONZZRRWOJCCV-ZCFIWIBFSA-N 1 1 168.200 -0.354 10 0 ABAEMO CC[N@H+]1CCN[C@H](C(=O)OC)C1 616632063 347132778 /nfs/dbraw/zinc/13/27/78/347132778.db2.gz GJCGETJITKWKRS-ZETCQYMHSA-N 1 1 172.228 -0.547 10 0 ABAEMO CC[N@H+]1CCN[C@H](C(C)=O)C1 616631992 347132828 /nfs/dbraw/zinc/13/28/28/347132828.db2.gz CUFATSAUUKJNJM-QMMMGPOBSA-N 1 1 156.229 -0.131 10 0 ABAEMO CCN1CC[NH2+][C@H](C(C)=O)C1 616631992 347132829 /nfs/dbraw/zinc/13/28/29/347132829.db2.gz CUFATSAUUKJNJM-QMMMGPOBSA-N 1 1 156.229 -0.131 10 0 ABAEMO C[N@H+]1CCN[C@@H](c2c[nH]cn2)C1 616632111 347132908 /nfs/dbraw/zinc/13/29/08/347132908.db2.gz LPESFOLGMFJAGD-MRVPVSSYSA-N 1 1 166.228 -0.014 10 0 ABAEMO CCOC(=O)N1CC[NH2+][C@H](CO)C1 616631940 347133118 /nfs/dbraw/zinc/13/31/18/347133118.db2.gz AYKAPPGNTLFTIR-ZETCQYMHSA-N 1 1 188.227 -0.591 10 0 ABAEMO C[N@H+]1CCN[C@H](c2c[nH]cn2)C1 616632552 347133286 /nfs/dbraw/zinc/13/32/86/347133286.db2.gz LPESFOLGMFJAGD-QMMMGPOBSA-N 1 1 166.228 -0.014 10 0 ABAEMO C[N@@H+]1CCN[C@H](c2cnno2)C1 616632074 347133299 /nfs/dbraw/zinc/13/32/99/347133299.db2.gz GNONZZRRWOJCCV-LURJTMIESA-N 1 1 168.200 -0.354 10 0 ABAEMO C[N@H+]1CCN[C@H](c2cnno2)C1 616632074 347133303 /nfs/dbraw/zinc/13/33/03/347133303.db2.gz GNONZZRRWOJCCV-LURJTMIESA-N 1 1 168.200 -0.354 10 0 ABAEMO OCC[N@H+]1CCN[C@@H](C(F)F)C1 616632349 347133395 /nfs/dbraw/zinc/13/33/95/347133395.db2.gz NSEIEMBKQORHNN-ZCFIWIBFSA-N 1 1 180.198 -0.482 10 0 ABAEMO c1nnc([C@@H]2C[NH2+]CCN2)[nH]1 616631991 347133524 /nfs/dbraw/zinc/13/35/24/347133524.db2.gz KYCNUUSVZJJMFG-YFKPBYRVSA-N 1 1 153.189 -0.961 10 0 ABAEMO CC[N@H+]1CCN[C@@H](c2nnc[nH]2)C1 616632655 347133932 /nfs/dbraw/zinc/13/39/32/347133932.db2.gz WACAGJLXJQLDIE-SSDOTTSWSA-N 1 1 181.243 -0.229 10 0 ABAEMO CC[N@@H+]1CCN[C@@H](c2nc[nH]n2)C1 616632655 347133934 /nfs/dbraw/zinc/13/39/34/347133934.db2.gz WACAGJLXJQLDIE-SSDOTTSWSA-N 1 1 181.243 -0.229 10 0 ABAEMO CC[N@H+]1CCN[C@@H](c2nc[nH]n2)C1 616632655 347133937 /nfs/dbraw/zinc/13/39/37/347133937.db2.gz WACAGJLXJQLDIE-SSDOTTSWSA-N 1 1 181.243 -0.229 10 0 ABAEMO CCOC(=O)N1CC[NH2+][C@@H](CO)C1 616632810 347133981 /nfs/dbraw/zinc/13/39/81/347133981.db2.gz AYKAPPGNTLFTIR-SSDOTTSWSA-N 1 1 188.227 -0.591 10 0 ABAEMO c1[nH]nnc1[C@@H]1C[NH2+]CCN1 616632832 347134031 /nfs/dbraw/zinc/13/40/31/347134031.db2.gz XEZQRNZRRDQKAO-YFKPBYRVSA-N 1 1 153.189 -0.961 10 0 ABAEMO CC[N@H+]1CCN[C@@H](c2c[nH]nn2)C1 616632631 347134140 /nfs/dbraw/zinc/13/41/40/347134140.db2.gz UCOHYNGWBSQSBL-MRVPVSSYSA-N 1 1 181.243 -0.229 10 0 ABAEMO CC[N@H+]1CCN[C@H](c2nnc[nH]2)C1 616633009 347134382 /nfs/dbraw/zinc/13/43/82/347134382.db2.gz WACAGJLXJQLDIE-ZETCQYMHSA-N 1 1 181.243 -0.229 10 0 ABAEMO CC[N@@H+]1CCN[C@H](c2nc[nH]n2)C1 616633009 347134386 /nfs/dbraw/zinc/13/43/86/347134386.db2.gz WACAGJLXJQLDIE-ZETCQYMHSA-N 1 1 181.243 -0.229 10 0 ABAEMO CC[N@H+]1CCN[C@H](c2nc[nH]n2)C1 616633009 347134388 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/nfs/dbraw/zinc/25/36/50/352253650.db2.gz SOOQLVIKQPVRCG-HTQZYQBOSA-N 1 1 184.239 -0.418 10 0 ABAEMO NC(=O)C[N@@H+]1CCC[C@H]2COC[C@@H]21 575462978 352253705 /nfs/dbraw/zinc/25/37/05/352253705.db2.gz SOOQLVIKQPVRCG-YUMQZZPRSA-N 1 1 184.239 -0.418 10 0 ABAEMO NC(=O)C[N@H+]1CCC[C@H]2COC[C@@H]21 575462978 352253706 /nfs/dbraw/zinc/25/37/06/352253706.db2.gz SOOQLVIKQPVRCG-YUMQZZPRSA-N 1 1 184.239 -0.418 10 0 ABAEMO CN1CCC([NH2+][C@H]2CNOC2)CC1 575464904 352260928 /nfs/dbraw/zinc/26/09/28/352260928.db2.gz WGNNKVXGABUTNI-VIFPVBQESA-N 1 1 185.271 -0.426 10 0 ABAEMO CN1CCC([NH2+][C@@H]2CNOC2)CC1 575464903 352260946 /nfs/dbraw/zinc/26/09/46/352260946.db2.gz WGNNKVXGABUTNI-SECBINFHSA-N 1 1 185.271 -0.426 10 0 ABAEMO C[C@H]1CC[N@@H+]1[C@@H](C[NH3+])C(=O)[O-] 575467569 352272092 /nfs/dbraw/zinc/27/20/92/352272092.db2.gz GWDNZCKKBPUXOC-WDSKDSINSA-N 1 1 158.201 -0.508 10 0 ABAEMO Cn1nnc([C@H]([NH3+])C2=COCC2)n1 575465592 352263632 /nfs/dbraw/zinc/26/36/32/352263632.db2.gz PWYIJGBZRNJBQT-ZCFIWIBFSA-N 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575466722 352268155 /nfs/dbraw/zinc/26/81/55/352268155.db2.gz YHOKXLHOPJELTF-VIFPVBQESA-N 1 1 180.255 -0.090 10 0 ABAEMO Cn1cnc([C@@]2(N)CC[N@H+](C)C2)c1 575466721 352268327 /nfs/dbraw/zinc/26/83/27/352268327.db2.gz YHOKXLHOPJELTF-SECBINFHSA-N 1 1 180.255 -0.090 10 0 ABAEMO Cn1cnc([C@@]2(N)CC[N@@H+](C)C2)c1 575466721 352268329 /nfs/dbraw/zinc/26/83/29/352268329.db2.gz YHOKXLHOPJELTF-SECBINFHSA-N 1 1 180.255 -0.090 10 0 ABAEMO c1nnc(COC2C[NH2+]C2)[nH]1 575467341 352270280 /nfs/dbraw/zinc/27/02/80/352270280.db2.gz FNUPQRILXLTVCR-UHFFFAOYSA-N 1 1 154.173 -0.707 10 0 ABAEMO N[NH+]=C(N)N[C@@H]1CCC[C@@H](O)C1 575467268 352270285 /nfs/dbraw/zinc/27/02/85/352270285.db2.gz JAOQPJQNTLSHTF-PHDIDXHHSA-N 1 1 172.232 -0.722 10 0 ABAEMO N[NH+]=C(N)N[C@H]1CCC[C@@H](O)C1 575467267 352270404 /nfs/dbraw/zinc/27/04/04/352270404.db2.gz JAOQPJQNTLSHTF-NTSWFWBYSA-N 1 1 172.232 -0.722 10 0 ABAEMO N[NH+]=C(N)N[C@@H]1CCC[C@H](O)C1 575467269 352270569 /nfs/dbraw/zinc/27/05/69/352270569.db2.gz 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158.201 -0.508 10 0 ABAEMO C[C@H]1CC[N@H+]1[C@H](C[NH3+])C(=O)[O-] 575467566 352271976 /nfs/dbraw/zinc/27/19/76/352271976.db2.gz GWDNZCKKBPUXOC-NTSWFWBYSA-N 1 1 158.201 -0.508 10 0 ABAEMO C[C@H]1CC[N@H+]1[C@@H](C[NH3+])C(=O)[O-] 575467569 352272095 /nfs/dbraw/zinc/27/20/95/352272095.db2.gz GWDNZCKKBPUXOC-WDSKDSINSA-N 1 1 158.201 -0.508 10 0 ABAEMO C[C@H](C[NH3+])N[C@H]1COC[C@@H]1C 575485467 352331157 /nfs/dbraw/zinc/33/11/57/352331157.db2.gz PEYNCLNYKXQBKD-RNJXMRFFSA-N 1 1 158.245 -0.042 10 0 ABAEMO C[C@@H]1COC[C@H]1OC(=O)C[NH3+] 575468105 352273404 /nfs/dbraw/zinc/27/34/04/352273404.db2.gz QTGJCMZCZGDHOT-PHDIDXHHSA-N 1 1 159.185 -0.477 10 0 ABAEMO C[C@@H]1COC[C@@H]1OC(=O)C[NH3+] 575468106 352273432 /nfs/dbraw/zinc/27/34/32/352273432.db2.gz QTGJCMZCZGDHOT-RITPCOANSA-N 1 1 159.185 -0.477 10 0 ABAEMO C[C@H]1COC[C@@H]1OC(=O)C[NH3+] 575468107 352273475 /nfs/dbraw/zinc/27/34/75/352273475.db2.gz QTGJCMZCZGDHOT-WDSKDSINSA-N 1 1 159.185 -0.477 10 0 ABAEMO C[C@H]1COC[C@H]1OC(=O)C[NH3+] 575468104 352273557 /nfs/dbraw/zinc/27/35/57/352273557.db2.gz QTGJCMZCZGDHOT-NTSWFWBYSA-N 1 1 159.185 -0.477 10 0 ABAEMO O=C1C[NH2+]CCN1Cc1ncno1 575468195 352274062 /nfs/dbraw/zinc/27/40/62/352274062.db2.gz PMXYWDHHBHIREC-UHFFFAOYSA-N 1 1 182.183 -0.999 10 0 ABAEMO NC(=[NH2+])SCc1nnc[nH]1 575468837 352276438 /nfs/dbraw/zinc/27/64/38/352276438.db2.gz QISPHFAPVSVWRP-UHFFFAOYSA-N 1 1 157.202 -0.069 10 0 ABAEMO Cn1cnc(C2([NH3+])COC2)c1 575469799 352280334 /nfs/dbraw/zinc/28/03/34/352280334.db2.gz BYYJGFQSABRJOV-UHFFFAOYSA-N 1 1 153.185 -0.396 10 0 ABAEMO N#CNC(=O)c1cc(C[NH3+])on1 575469895 352281114 /nfs/dbraw/zinc/28/11/14/352281114.db2.gz HSDPMFOSHATIDP-UHFFFAOYSA-N 1 1 166.140 -0.656 10 0 ABAEMO Cn1ccnc1NC1(C[NH3+])COC1 575470635 352284051 /nfs/dbraw/zinc/28/40/51/352284051.db2.gz ULIDSILDXXMYQR-UHFFFAOYSA-N 1 1 182.227 -0.440 10 0 ABAEMO NC(=S)[C@H]1CC[N@@H+](CCO)C1 575470867 352284744 /nfs/dbraw/zinc/28/47/44/352284744.db2.gz ZADKOHIJGYVOGX-LURJTMIESA-N 1 1 174.269 -0.413 10 0 ABAEMO 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409864941 /nfs/dbraw/zinc/86/49/41/409864941.db2.gz PTZMYGCTNXIBAW-IUCAKERBSA-N 1 1 189.255 -0.286 10 0 ABAEMO C[NH2+][C@H](C)CNC(=O)[C@H](C)N(C)C 380022624 409870579 /nfs/dbraw/zinc/87/05/79/409870579.db2.gz XCYNHFUHCAYCMB-SFYZADRCSA-N 1 1 187.287 -0.339 10 0 ABAEMO C[NH2+][C@@H](C)CNC(=O)[C@H](C)N(C)C 380022630 409870660 /nfs/dbraw/zinc/87/06/60/409870660.db2.gz XCYNHFUHCAYCMB-YUMQZZPRSA-N 1 1 187.287 -0.339 10 0 ABAEMO [NH3+][C@H]1CCC[C@@H](N[C@H]2CCNC2=O)C1 665299377 409876526 /nfs/dbraw/zinc/87/65/26/409876526.db2.gz MBBUVLUSTYOTBJ-YIZRAAEISA-N 1 1 197.282 -0.266 10 0 ABAEMO [NH3+][C@H]1CCC[C@H](N[C@H]2CCNC2=O)C1 665299376 409876542 /nfs/dbraw/zinc/87/65/42/409876542.db2.gz MBBUVLUSTYOTBJ-CIUDSAMLSA-N 1 1 197.282 -0.266 10 0 ABAEMO C[C@@H](C(=O)NC[C@H]1CC[NH2+]C1)N(C)C 381482209 409880387 /nfs/dbraw/zinc/88/03/87/409880387.db2.gz FIAJNTXXPHXJLT-IUCAKERBSA-N 1 1 199.298 -0.338 10 0 ABAEMO C[C@H]([NH3+])[C@@H](C)NC(=O)CN(C)C 381472563 409880518 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/nfs/dbraw/zinc/47/25/71/572472571.db2.gz MHCFIXGSYMAHFD-VQVTYTSYSA-N 1 1 174.244 -0.439 10 0 ABAEMO CC[N@@H+](C)CCNCc1ncnn1C 83971014 572470039 /nfs/dbraw/zinc/47/00/39/572470039.db2.gz QWGSYQHZZBBSIX-UHFFFAOYSA-N 1 1 197.286 -0.144 10 0 ABAEMO C[N@H+]1CC[C@@H](NCc2nc[nH]n2)C1 61989315 572470154 /nfs/dbraw/zinc/47/01/54/572470154.db2.gz ZGTFVUTUNSRAGD-SSDOTTSWSA-N 1 1 181.243 -0.402 10 0 ABAEMO C[N@@H+]1CC[C@@H](NCc2nnc[nH]2)C1 61989315 572470156 /nfs/dbraw/zinc/47/01/56/572470156.db2.gz ZGTFVUTUNSRAGD-SSDOTTSWSA-N 1 1 181.243 -0.402 10 0 ABAEMO C[N@H+]1CC[C@@H](NCc2nnc[nH]2)C1 61989315 572470160 /nfs/dbraw/zinc/47/01/60/572470160.db2.gz ZGTFVUTUNSRAGD-SSDOTTSWSA-N 1 1 181.243 -0.402 10 0 ABAEMO Cc1c[nH+]c(C[C@@H](C[NH3+])C(=O)[O-])n1C 74240036 572470381 /nfs/dbraw/zinc/47/03/81/572470381.db2.gz SEZXDTDNXLVPKN-ZETCQYMHSA-N 1 1 197.238 -0.069 10 0 ABAEMO COC(=O)[C@@]1(O)CC[N@@H+](C)C1 61992238 572470449 /nfs/dbraw/zinc/47/04/49/572470449.db2.gz RVWTZZRACTZPJX-SSDOTTSWSA-N 1 1 159.185 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/nfs/dbraw/zinc/47/19/14/572471914.db2.gz MHCFIXGSYMAHFD-QYNIQEEDSA-N 1 1 174.244 -0.439 10 0 ABAEMO CCn1ncnc1C[NH2+]CCC(N)=O 83977686 572472080 /nfs/dbraw/zinc/47/20/80/572472080.db2.gz YICPDBLYGAOUDT-UHFFFAOYSA-N 1 1 197.242 -0.737 10 0 ABAEMO C[C@@H]1C[C@H](O)C[N@H+]([C@H]2CCNC2=O)C1 687824348 572472225 /nfs/dbraw/zinc/47/22/25/572472225.db2.gz TYTONPXVONPJAD-VGMNWLOBSA-N 1 1 198.266 -0.422 10 0 ABAEMO C[C@H](O)[C@H](C)[N@@H+](C)[C@@H](C)C(N)=O 308039020 572472772 /nfs/dbraw/zinc/47/27/72/572472772.db2.gz MHCFIXGSYMAHFD-ACZMJKKPSA-N 1 1 174.244 -0.439 10 0 ABAEMO C[N@@H+]1C[C@H](O)[C@H]2C[C@H]2C1 250554938 572472890 /nfs/dbraw/zinc/47/28/90/572472890.db2.gz AXMCJOUUOXELQX-ACZMJKKPSA-N 1 1 127.187 -0.071 10 0 ABAEMO C[C@H](O)[C@H](C)[N@@H+](C)[C@H](C)C(N)=O 308039034 572473010 /nfs/dbraw/zinc/47/30/10/572473010.db2.gz MHCFIXGSYMAHFD-XVMARJQXSA-N 1 1 174.244 -0.439 10 0 ABAEMO CC(C)n1ncnc1C[NH2+]CCO 83977564 572473324 /nfs/dbraw/zinc/47/33/24/572473324.db2.gz RNMFIXWASOFVGE-UHFFFAOYSA-N 1 1 184.243 -0.059 10 0 ABAEMO CCCn1ncnc1C[NH2+]CCO 83977569 572473510 /nfs/dbraw/zinc/47/35/10/572473510.db2.gz JMGVWFBDAFQWAQ-UHFFFAOYSA-N 1 1 184.243 -0.230 10 0 ABAEMO C[C@@H]1C[C@@H](O)C[N@H+]([C@@H]2CCNC2=O)C1 687824347 572474032 /nfs/dbraw/zinc/47/40/32/572474032.db2.gz TYTONPXVONPJAD-IWSPIJDZSA-N 1 1 198.266 -0.422 10 0 ABAEMO C[C@@H]1C[C@H](O)C[N@H+]([C@@H]2CCNC2=O)C1 687824346 572474091 /nfs/dbraw/zinc/47/40/91/572474091.db2.gz TYTONPXVONPJAD-HRDYMLBCSA-N 1 1 198.266 -0.422 10 0 ABAEMO C[C@@H]1C[C@@H](O)C[N@H+]([C@H]2CCNC2=O)C1 687824345 572474234 /nfs/dbraw/zinc/47/42/34/572474234.db2.gz TYTONPXVONPJAD-HLTSFMKQSA-N 1 1 198.266 -0.422 10 0 ABAEMO Cc1nnc(C(=O)NCCC[NH3+])[nH]1 87446092 572475248 /nfs/dbraw/zinc/47/52/48/572475248.db2.gz YEPZUOUQTTXEPD-UHFFFAOYSA-N 1 1 183.215 -0.808 10 0 ABAEMO CCc1nnc(C(=O)N[C@@H](C)C[NH3+])[nH]1 87446316 572475263 /nfs/dbraw/zinc/47/52/63/572475263.db2.gz IMZFQDUURCYOPG-YFKPBYRVSA-N 1 1 197.242 -0.556 10 0 ABAEMO CCc1nnc(C(=O)N[C@H](C)C[NH3+])[nH]1 87446318 572475319 /nfs/dbraw/zinc/47/53/19/572475319.db2.gz IMZFQDUURCYOPG-RXMQYKEDSA-N 1 1 197.242 -0.556 10 0 ABAEMO CCc1n[nH]c(C(=O)N(C)CC[NH3+])n1 87446179 572477407 /nfs/dbraw/zinc/47/74/07/572477407.db2.gz BBZPQSQFLJOFDF-UHFFFAOYSA-N 1 1 197.242 -0.602 10 0 ABAEMO NCC(O)(C[NH3+])c1ccccc1 34202638 572475444 /nfs/dbraw/zinc/47/54/44/572475444.db2.gz HJBXLIKVPFNEIF-UHFFFAOYSA-N 1 1 166.224 -0.208 10 0 ABAEMO O=C1CC[N@H+]([C@@H]2CCCC2=O)CCN1 62101484 572475450 /nfs/dbraw/zinc/47/54/50/572475450.db2.gz FMMLOHRKVDTIHX-MRVPVSSYSA-N 1 1 196.250 -0.070 10 0 ABAEMO O=C1CC[N@@H+]([C@@H]2CCCC2=O)CCN1 62101484 572475454 /nfs/dbraw/zinc/47/54/54/572475454.db2.gz FMMLOHRKVDTIHX-MRVPVSSYSA-N 1 1 196.250 -0.070 10 0 ABAEMO C[NH+](C)C[C@@H](O)CN[C@H]1CCOC1 87416117 572475483 /nfs/dbraw/zinc/47/54/83/572475483.db2.gz YMEQEVVXFNLETO-IUCAKERBSA-N 1 1 188.271 -0.713 10 0 ABAEMO Cc1nnc(C(=O)NCC[C@H](C)[NH3+])[nH]1 87446217 572475734 /nfs/dbraw/zinc/47/57/34/572475734.db2.gz XONJOYZUBXZHCM-YFKPBYRVSA-N 1 1 197.242 -0.420 10 0 ABAEMO CC[C@H](C[NH3+])NC(=O)c1nnc(C)[nH]1 87446453 572475767 /nfs/dbraw/zinc/47/57/67/572475767.db2.gz PCOOAFAMRNYAFZ-ZCFIWIBFSA-N 1 1 197.242 -0.420 10 0 ABAEMO O=C1CC[N@H+]([C@H]2CCCC2=O)CCN1 62101483 572475887 /nfs/dbraw/zinc/47/58/87/572475887.db2.gz FMMLOHRKVDTIHX-QMMMGPOBSA-N 1 1 196.250 -0.070 10 0 ABAEMO O=C1CC[N@@H+]([C@H]2CCCC2=O)CCN1 62101483 572475890 /nfs/dbraw/zinc/47/58/90/572475890.db2.gz FMMLOHRKVDTIHX-QMMMGPOBSA-N 1 1 196.250 -0.070 10 0 ABAEMO CC(C)c1nnc(C(=O)NCC[NH3+])[nH]1 87445995 572476008 /nfs/dbraw/zinc/47/60/08/572476008.db2.gz RYBZGIKAKQSUFO-UHFFFAOYSA-N 1 1 197.242 -0.383 10 0 ABAEMO Cc1nnc(C(=O)NCCCC[NH3+])[nH]1 87447847 572478514 /nfs/dbraw/zinc/47/85/14/572478514.db2.gz SERDMOACRJOTEZ-UHFFFAOYSA-N 1 1 197.242 -0.418 10 0 ABAEMO C[NH+](C)C[C@@H](O)CN[C@@H]1CCOC1 87416115 572476218 /nfs/dbraw/zinc/47/62/18/572476218.db2.gz YMEQEVVXFNLETO-BDAKNGLRSA-N 1 1 188.271 -0.713 10 0 ABAEMO CCCc1nnc(C(=O)NCC[NH3+])[nH]1 87445996 572476373 /nfs/dbraw/zinc/47/63/73/572476373.db2.gz VLKZCLHOWOHUSJ-UHFFFAOYSA-N 1 1 197.242 -0.554 10 0 ABAEMO CC[C@H]([NH3+])CNC(=O)c1nnc(C)[nH]1 87446346 572476581 /nfs/dbraw/zinc/47/65/81/572476581.db2.gz XVQJSNSOAOLAII-LURJTMIESA-N 1 1 197.242 -0.420 10 0 ABAEMO C[NH2+]CCN(C)C(=O)c1nc(C)n[nH]1 87446391 572476606 /nfs/dbraw/zinc/47/66/06/572476606.db2.gz AHUZXUDLYRECCN-UHFFFAOYSA-N 1 1 197.242 -0.595 10 0 ABAEMO CCc1nnc(C(=O)NC[C@H](C)[NH3+])[nH]1 87446285 572476656 /nfs/dbraw/zinc/47/66/56/572476656.db2.gz QJAHEOVIRHOGCL-YFKPBYRVSA-N 1 1 197.242 -0.556 10 0 ABAEMO CCc1nnc(C(=O)NCC[NH2+]C)[nH]1 87446136 572476804 /nfs/dbraw/zinc/47/68/04/572476804.db2.gz XHKWFDVRNZCSGJ-UHFFFAOYSA-N 1 1 197.242 -0.684 10 0 ABAEMO CC[C@@H]([NH3+])CNC(=O)c1nnc(C)[nH]1 87446349 572476894 /nfs/dbraw/zinc/47/68/94/572476894.db2.gz XVQJSNSOAOLAII-ZCFIWIBFSA-N 1 1 197.242 -0.420 10 0 ABAEMO C[NH2+]CCNC(=O)c1nnc(C)[nH]1 87446141 572476924 /nfs/dbraw/zinc/47/69/24/572476924.db2.gz JRDFXYJBJWJBDJ-UHFFFAOYSA-N 1 1 183.215 -0.938 10 0 ABAEMO Cc1n[nH]c(C(=O)N(C)CC[NH3+])n1 87446183 572476990 /nfs/dbraw/zinc/47/69/90/572476990.db2.gz CTFBOIAHJZGEDZ-UHFFFAOYSA-N 1 1 183.215 -0.856 10 0 ABAEMO CCc1nnc(C(=O)NCCC[NH3+])[nH]1 87446086 572477232 /nfs/dbraw/zinc/47/72/32/572477232.db2.gz YTWDCYOEWZYTAZ-UHFFFAOYSA-N 1 1 197.242 -0.554 10 0 ABAEMO CN1CCC[C@@]2(C(N)=O)C[NH2+]CC[C@@H]12 250556174 572477291 /nfs/dbraw/zinc/47/72/91/572477291.db2.gz BDYOAKTUYNHEQB-PSASIEDQSA-N 1 1 197.282 -0.454 10 0 ABAEMO CCC(CC)[N@@H+]1CCNC[C@H]1C(N)=O 84022429 572479355 /nfs/dbraw/zinc/47/93/55/572479355.db2.gz HQGGTJPLHFEFQT-VIFPVBQESA-N 1 1 199.298 -0.066 10 0 ABAEMO CN1CCC[C@]2(C(N)=O)C[NH2+]CC[C@@H]12 250556175 572477490 /nfs/dbraw/zinc/47/74/90/572477490.db2.gz BDYOAKTUYNHEQB-SCZZXKLOSA-N 1 1 197.282 -0.454 10 0 ABAEMO C[NH2+]CCCNC(=O)c1nnc(C)[nH]1 87445982 572477558 /nfs/dbraw/zinc/47/75/58/572477558.db2.gz SHOCGKLFBQMVAV-UHFFFAOYSA-N 1 1 197.242 -0.548 10 0 ABAEMO C[NH+](C)C[C@H](O)CN[C@H]1CCOC1 87416116 572477577 /nfs/dbraw/zinc/47/75/77/572477577.db2.gz YMEQEVVXFNLETO-DTWKUNHWSA-N 1 1 188.271 -0.713 10 0 ABAEMO CC[NH2+]CCNC(=O)c1nnc(C)[nH]1 87446151 572477617 /nfs/dbraw/zinc/47/76/17/572477617.db2.gz MDOOIAHZPXZNEB-UHFFFAOYSA-N 1 1 197.242 -0.548 10 0 ABAEMO CCc1nnc(C(=O)NC[C@@H](C)[NH3+])[nH]1 87446283 572477891 /nfs/dbraw/zinc/47/78/91/572477891.db2.gz QJAHEOVIRHOGCL-RXMQYKEDSA-N 1 1 197.242 -0.556 10 0 ABAEMO Cc1nnc(C(=O)NCC[NH+](C)C)[nH]1 87446735 572477934 /nfs/dbraw/zinc/47/79/34/572477934.db2.gz FAYKEOCLCZONFW-UHFFFAOYSA-N 1 1 197.242 -0.595 10 0 ABAEMO C[NH+](C)C[C@H](O)CN[C@@H]1CCOC1 87416114 572477973 /nfs/dbraw/zinc/47/79/73/572477973.db2.gz YMEQEVVXFNLETO-RKDXNWHRSA-N 1 1 188.271 -0.713 10 0 ABAEMO CC[C@@H](C[NH3+])NC(=O)c1nnc(C)[nH]1 87446451 572478563 /nfs/dbraw/zinc/47/85/63/572478563.db2.gz PCOOAFAMRNYAFZ-LURJTMIESA-N 1 1 197.242 -0.420 10 0 ABAEMO CN1CC[C@@H]2[NH2+]C[C@H](O)[C@@H]2CC1 250561893 572478598 /nfs/dbraw/zinc/47/85/98/572478598.db2.gz CQTLKAKLGVFJOX-VGMNWLOBSA-N 1 1 170.256 -0.339 10 0 ABAEMO Cc1nnc(C(=O)NCC[C@@H](C)[NH3+])[nH]1 87446216 572478648 /nfs/dbraw/zinc/47/86/48/572478648.db2.gz XONJOYZUBXZHCM-RXMQYKEDSA-N 1 1 197.242 -0.420 10 0 ABAEMO COCCC[NH2+]C[C@H](C)N 53490660 572478858 /nfs/dbraw/zinc/47/88/58/572478858.db2.gz SEYJJUPFZNCJQE-ZETCQYMHSA-N 1 1 146.234 -0.040 10 0 ABAEMO [NH3+]CCNC(=O)c1nnc(C2CC2)[nH]1 87445999 572478897 /nfs/dbraw/zinc/47/88/97/572478897.db2.gz GFWOZXWVRQKXLG-UHFFFAOYSA-N 1 1 195.226 -0.629 10 0 ABAEMO CCc1nnc(C(=O)NCC[NH3+])[nH]1 87446000 572478904 /nfs/dbraw/zinc/47/89/04/572478904.db2.gz ISMHYZLMMGKYAG-UHFFFAOYSA-N 1 1 183.215 -0.944 10 0 ABAEMO C[N@H+]1CC[C@@H]([C@H]2COCCN2)C1 250629619 572478918 /nfs/dbraw/zinc/47/89/18/572478918.db2.gz QVNFTJJGIDYEJR-RKDXNWHRSA-N 1 1 170.256 -0.074 10 0 ABAEMO C[N@H+]1CCC[C@@H]([C@@H](N)C(N)=O)C1 250576398 572478939 /nfs/dbraw/zinc/47/89/39/572478939.db2.gz FMHRIRJNWRZLFE-RNFRBKRXSA-N 1 1 171.244 -0.859 10 0 ABAEMO COCCC[NH2+]C[C@@H](C)N 53490661 572479029 /nfs/dbraw/zinc/47/90/29/572479029.db2.gz SEYJJUPFZNCJQE-SSDOTTSWSA-N 1 1 146.234 -0.040 10 0 ABAEMO C[N@H+]1C[C@@H]2C[NH2+][C@@H](C(=O)[O-])[C@@H]2C1 250629635 572479133 /nfs/dbraw/zinc/47/91/33/572479133.db2.gz QVNOGHGMOQZYDC-RRKCRQDMSA-N 1 1 170.212 -0.779 10 0 ABAEMO CCC(CC)[N@H+]1CCNC[C@H]1C(N)=O 84022429 572479358 /nfs/dbraw/zinc/47/93/58/572479358.db2.gz HQGGTJPLHFEFQT-VIFPVBQESA-N 1 1 199.298 -0.066 10 0 ABAEMO C[N@H+]1C[C@@H]2C[NH2+][C@@H](C(=O)[O-])[C@H]2C1 250629632 572479701 /nfs/dbraw/zinc/47/97/01/572479701.db2.gz QVNOGHGMOQZYDC-LYFYHCNISA-N 1 1 170.212 -0.779 10 0 ABAEMO C[N@H+]1CC[C@@H]2C[NH2+]C[C@H](C(=O)[O-])[C@H]2C1 250574760 572479805 /nfs/dbraw/zinc/47/98/05/572479805.db2.gz FHCZFOPAPSTWNP-VGMNWLOBSA-N 1 1 198.266 -0.142 10 0 ABAEMO C[N@H+]1C[C@@H](C(N)=O)NC[C@H]1C1CC1 250572831 572480393 /nfs/dbraw/zinc/48/03/93/572480393.db2.gz FBAHTNKOFFEXBL-YUMQZZPRSA-N 1 1 183.255 -0.846 10 0 ABAEMO COCCCc1nnc2n1CC[NH2+]C2 87438532 572480558 /nfs/dbraw/zinc/48/05/58/572480558.db2.gz FONPDTVEGVXOHX-UHFFFAOYSA-N 1 1 196.254 -0.040 10 0 ABAEMO C[N@H+]1CCCC[C@@H]([C@@H](N)C(N)=O)C1 250574212 572480579 /nfs/dbraw/zinc/48/05/79/572480579.db2.gz FGKOZJOGNTXYDE-HTQZYQBOSA-N 1 1 185.271 -0.469 10 0 ABAEMO C[N@H+]1CCCC[C@H]([C@@H](N)C(N)=O)C1 250574218 572480658 /nfs/dbraw/zinc/48/06/58/572480658.db2.gz FGKOZJOGNTXYDE-JGVFFNPUSA-N 1 1 185.271 -0.469 10 0 ABAEMO C[N@H+]1CC[C@@H]2C[NH2+]C[C@@H](C(=O)[O-])[C@H]2C1 250574758 572480737 /nfs/dbraw/zinc/48/07/37/572480737.db2.gz FHCZFOPAPSTWNP-HLTSFMKQSA-N 1 1 198.266 -0.142 10 0 ABAEMO C[N@H+]1CCC[C@H]1[C@H](C[NH3+])C(=O)[O-] 250565272 572480985 /nfs/dbraw/zinc/48/09/85/572480985.db2.gz DDIWVKOMJSZBSU-BQBZGAKWSA-N 1 1 172.228 -0.260 10 0 ABAEMO C[C@H]1NC(=O)c2c1nc(C[NH3+])[nH]c2=O 74247044 572481115 /nfs/dbraw/zinc/48/11/15/572481115.db2.gz FOGAUKMCVUUCNS-GSVOUGTGSA-N 1 1 194.194 -0.967 10 0 ABAEMO CN1CC[C@@H]2[NH2+]C[C@@H](O)[C@H]2CC1 250561894 572481162 /nfs/dbraw/zinc/48/11/62/572481162.db2.gz CQTLKAKLGVFJOX-XHNCKOQMSA-N 1 1 170.256 -0.339 10 0 ABAEMO CN1CC[C@@H]2[NH2+]C[C@@H](O)[C@@H]2CC1 250561892 572481220 /nfs/dbraw/zinc/48/12/20/572481220.db2.gz CQTLKAKLGVFJOX-HRDYMLBCSA-N 1 1 170.256 -0.339 10 0 ABAEMO C[N@H+]1CCC[C@@H]([C@@H]2NC(=O)NC2=O)C1 250560513 572481225 /nfs/dbraw/zinc/48/12/25/572481225.db2.gz CJKJRFDCIJKDTA-RQJHMYQMSA-N 1 1 197.238 -0.464 10 0 ABAEMO CCCC(=O)N1CC[NH2+]C[C@@H]1C(N)=O 84023234 572481268 /nfs/dbraw/zinc/48/12/68/572481268.db2.gz RVCSJCSEZYWPAH-SSDOTTSWSA-N 1 1 199.254 -0.928 10 0 ABAEMO C[C@@H]1NC(=O)c2c1nc(C[NH3+])[nH]c2=O 74247045 572481296 /nfs/dbraw/zinc/48/12/96/572481296.db2.gz FOGAUKMCVUUCNS-VKHMYHEASA-N 1 1 194.194 -0.967 10 0 ABAEMO COC(=O)[C@@H](CN)[C@@H]1CCC[N@@H+]1C 250576441 572481667 /nfs/dbraw/zinc/48/16/67/572481667.db2.gz FMJCUAYDOAIHJB-YUMQZZPRSA-N 1 1 186.255 -0.172 10 0 ABAEMO COC(=O)[C@@H](CN)[C@@H]1CCC[N@H+]1C 250576441 572481671 /nfs/dbraw/zinc/48/16/71/572481671.db2.gz FMJCUAYDOAIHJB-YUMQZZPRSA-N 1 1 186.255 -0.172 10 0 ABAEMO C[C@@H]1C[N@H+]2CCN1C[C@@H]2CO 141339802 572481772 /nfs/dbraw/zinc/48/17/72/572481772.db2.gz NNBQHSRQJKGDLT-HTQZYQBOSA-N 1 1 156.229 -0.633 10 0 ABAEMO C[C@@H]1CN2CC[N@@H+]1C[C@@H]2CO 141339802 572481774 /nfs/dbraw/zinc/48/17/74/572481774.db2.gz NNBQHSRQJKGDLT-HTQZYQBOSA-N 1 1 156.229 -0.633 10 0 ABAEMO C[N@H+]1CC[C@@H]2C[NH2+]C[C@@H](C(=O)[O-])[C@@H]2C1 250574759 572481827 /nfs/dbraw/zinc/48/18/27/572481827.db2.gz FHCZFOPAPSTWNP-IWSPIJDZSA-N 1 1 198.266 -0.142 10 0 ABAEMO C[N@H+]1CC[C@H]([C@H]2COCCN2)C1 250629616 572481840 /nfs/dbraw/zinc/48/18/40/572481840.db2.gz QVNFTJJGIDYEJR-DTWKUNHWSA-N 1 1 170.256 -0.074 10 0 ABAEMO C[N@H+]1C[C@@H]2C[NH2+][C@H](C(=O)[O-])[C@H]2C1 250629629 572481990 /nfs/dbraw/zinc/48/19/90/572481990.db2.gz QVNOGHGMOQZYDC-ACZMJKKPSA-N 1 1 170.212 -0.779 10 0 ABAEMO CCC(CC)[N@@H+]1CCNC[C@@H]1C(N)=O 84022427 572482240 /nfs/dbraw/zinc/48/22/40/572482240.db2.gz HQGGTJPLHFEFQT-SECBINFHSA-N 1 1 199.298 -0.066 10 0 ABAEMO CCC(CC)[N@H+]1CCNC[C@@H]1C(N)=O 84022427 572482243 /nfs/dbraw/zinc/48/22/43/572482243.db2.gz HQGGTJPLHFEFQT-SECBINFHSA-N 1 1 199.298 -0.066 10 0 ABAEMO COC(=O)[C@@H](CN)[C@H]1CCC[N@@H+]1C 250576437 572482597 /nfs/dbraw/zinc/48/25/97/572482597.db2.gz FMJCUAYDOAIHJB-JGVFFNPUSA-N 1 1 186.255 -0.172 10 0 ABAEMO COC(=O)[C@@H](CN)[C@H]1CCC[N@H+]1C 250576437 572482603 /nfs/dbraw/zinc/48/26/03/572482603.db2.gz FMJCUAYDOAIHJB-JGVFFNPUSA-N 1 1 186.255 -0.172 10 0 ABAEMO C[N@H+]1CCC[C@@H]1[C@H](C[NH3+])C(=O)[O-] 250565275 572482705 /nfs/dbraw/zinc/48/27/05/572482705.db2.gz DDIWVKOMJSZBSU-NKWVEPMBSA-N 1 1 172.228 -0.260 10 0 ABAEMO C[N@H+]1C[C@H](C(N)=O)NC[C@H]1C1CC1 250572827 572482746 /nfs/dbraw/zinc/48/27/46/572482746.db2.gz FBAHTNKOFFEXBL-SFYZADRCSA-N 1 1 183.255 -0.846 10 0 ABAEMO C[N@H+]1CCC[C@H]([C@@H]2NC(=O)NC2=O)C1 250560508 572482768 /nfs/dbraw/zinc/48/27/68/572482768.db2.gz CJKJRFDCIJKDTA-BQBZGAKWSA-N 1 1 197.238 -0.464 10 0 ABAEMO C[N@H+]1CCC[C@H]([C@@H](N)C(N)=O)C1 250576391 572482806 /nfs/dbraw/zinc/48/28/06/572482806.db2.gz FMHRIRJNWRZLFE-NKWVEPMBSA-N 1 1 171.244 -0.859 10 0 ABAEMO CCCC(=O)N1CC[NH2+]C[C@H]1C(N)=O 84023236 572483042 /nfs/dbraw/zinc/48/30/42/572483042.db2.gz RVCSJCSEZYWPAH-ZETCQYMHSA-N 1 1 199.254 -0.928 10 0 ABAEMO C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H](C(=O)[O-])C1 250594520 572484364 /nfs/dbraw/zinc/48/43/64/572484364.db2.gz IGXWFHXXMCCFFT-FXQIFTODSA-N 1 1 184.239 -0.532 10 0 ABAEMO C[N@H+]1CC[C@@H]2[NH2+]C[C@H](C(=O)[O-])[C@H]2C1 250589129 572484574 /nfs/dbraw/zinc/48/45/74/572484574.db2.gz HEFAJTMFPRNXPR-RNJXMRFFSA-N 1 1 184.239 -0.389 10 0 ABAEMO CN1CCC[C@H]1C(=O)NC[C@H]1CC[NH2+]1 250583311 572484469 /nfs/dbraw/zinc/48/44/69/572484469.db2.gz GHSQSTYSBKUJQU-BDAKNGLRSA-N 1 1 197.282 -0.441 10 0 ABAEMO C[N@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@H](C(=O)[O-])C1 250594523 572484651 /nfs/dbraw/zinc/48/46/51/572484651.db2.gz IGXWFHXXMCCFFT-XLPZGREQSA-N 1 1 184.239 -0.532 10 0 ABAEMO C[N@@H+]1CCC[C@H]([NH3+])[C@H]1C(=O)[O-] 250582304 572484771 /nfs/dbraw/zinc/48/47/71/572484771.db2.gz GESGGSUOUKTLSA-WDSKDSINSA-N 1 1 158.201 -0.508 10 0 ABAEMO C[N@H+]1CCC[C@H]([NH3+])[C@H]1C(=O)[O-] 250582304 572484783 /nfs/dbraw/zinc/48/47/83/572484783.db2.gz GESGGSUOUKTLSA-WDSKDSINSA-N 1 1 158.201 -0.508 10 0 ABAEMO CC[N@H+]1[C@H](CO)CNC[C@H]1C 250354443 572485079 /nfs/dbraw/zinc/48/50/79/572485079.db2.gz RWIDJQPFPKVPQG-SFYZADRCSA-N 1 1 158.245 -0.339 10 0 ABAEMO CC[N@@H+]1[C@H](CO)CNC[C@H]1C 250354443 572485085 /nfs/dbraw/zinc/48/50/85/572485085.db2.gz RWIDJQPFPKVPQG-SFYZADRCSA-N 1 1 158.245 -0.339 10 0 ABAEMO CN1CCC[C@@H]([C@@H]([NH3+])CC(N)=O)C1 250593101 572485218 /nfs/dbraw/zinc/48/52/18/572485218.db2.gz HYDHYJCBAWITTR-SFYZADRCSA-N 1 1 185.271 -0.469 10 0 ABAEMO [NH3+]C[C@@H](O)c1[nH]nnc1-c1cn[nH]c1 74246981 572485564 /nfs/dbraw/zinc/48/55/64/572485564.db2.gz MFSHIJCEELYVFR-RXMQYKEDSA-N 1 1 194.198 -0.813 10 0 ABAEMO C[N@H+]1C[C@@H]2C[NH2+]CC[C@H]2[C@H](C(=O)[O-])C1 250589182 572485750 /nfs/dbraw/zinc/48/57/50/572485750.db2.gz HELAMLHGSJFUMP-DJLDLDEBSA-N 1 1 198.266 -0.142 10 0 ABAEMO C[C@@H](O)[C@@H]([NH3+])c1ncc2oncc2n1 74246991 572486028 /nfs/dbraw/zinc/48/60/28/572486028.db2.gz NEAIOAFNDJIUQC-CLZZGJSISA-N 1 1 194.194 -0.002 10 0 ABAEMO C[C@H](O)[C@@H]([NH3+])c1ncc2oncc2n1 74246990 572486141 /nfs/dbraw/zinc/48/61/41/572486141.db2.gz NEAIOAFNDJIUQC-MHTLYPKNSA-N 1 1 194.194 -0.002 10 0 ABAEMO [NH3+]C[C@H](O)c1[nH]nnc1-c1cn[nH]c1 74246982 572486392 /nfs/dbraw/zinc/48/63/92/572486392.db2.gz MFSHIJCEELYVFR-YFKPBYRVSA-N 1 1 194.198 -0.813 10 0 ABAEMO C[C@@H](O)[C@H]([NH3+])c1ncc2oncc2n1 74246989 572486467 /nfs/dbraw/zinc/48/64/67/572486467.db2.gz NEAIOAFNDJIUQC-FBCQKBJTSA-N 1 1 194.194 -0.002 10 0 ABAEMO C[N@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@@H](C(=O)[O-])C1 250594522 572486502 /nfs/dbraw/zinc/48/65/02/572486502.db2.gz IGXWFHXXMCCFFT-RNJXMRFFSA-N 1 1 184.239 -0.532 10 0 ABAEMO C[N@H+]1C[C@@H]2C[NH2+]CC[C@H]2[C@@H](C(=O)[O-])C1 250589187 572486570 /nfs/dbraw/zinc/48/65/70/572486570.db2.gz HELAMLHGSJFUMP-YIZRAAEISA-N 1 1 198.266 -0.142 10 0 ABAEMO C[N@@H+]1CC[C@@H](O)[C@H]1CN 250589646 572486920 /nfs/dbraw/zinc/48/69/20/572486920.db2.gz HEPMDMIULUHMJW-PHDIDXHHSA-N 1 1 130.191 -0.990 10 0 ABAEMO C[N@H+]1CC[C@@H](O)[C@H]1CN 250589646 572486925 /nfs/dbraw/zinc/48/69/25/572486925.db2.gz HEPMDMIULUHMJW-PHDIDXHHSA-N 1 1 130.191 -0.990 10 0 ABAEMO CN1CCC[C@H]([C@@H]([NH3+])CC(N)=O)C1 250593103 572487037 /nfs/dbraw/zinc/48/70/37/572487037.db2.gz HYDHYJCBAWITTR-YUMQZZPRSA-N 1 1 185.271 -0.469 10 0 ABAEMO CC(=O)N1CCc2nc(C[NH3+])[nH]c2C1 74246530 572487147 /nfs/dbraw/zinc/48/71/47/572487147.db2.gz OKICGUTVCAWRSE-UHFFFAOYSA-N 1 1 194.238 -0.227 10 0 ABAEMO COC(=O)[C@@H]1C[N@@H+](C)C[C@@H]1O 250589640 572487290 /nfs/dbraw/zinc/48/72/90/572487290.db2.gz HEMPNABVGCBXOA-RITPCOANSA-N 1 1 159.185 -0.918 10 0 ABAEMO Cc1nnc(-c2noc(C[NH3+])n2)n1C 74246986 572487341 /nfs/dbraw/zinc/48/73/41/572487341.db2.gz BVYALHSVYFGZCP-UHFFFAOYSA-N 1 1 194.198 -0.368 10 0 ABAEMO COC(=O)[C@@H]1CC[N@@H+](C)C[C@@H]1O 250593153 572487517 /nfs/dbraw/zinc/48/75/17/572487517.db2.gz HZFNHDDFJIYNQS-RQJHMYQMSA-N 1 1 173.212 -0.528 10 0 ABAEMO C[N@H+]1CC[C@@H]2[NH2+]C[C@@H](C(=O)[O-])[C@H]2C1 250589124 572487714 /nfs/dbraw/zinc/48/77/14/572487714.db2.gz HEFAJTMFPRNXPR-PRJMDXOYSA-N 1 1 184.239 -0.389 10 0 ABAEMO C[N@@H+]1CC[C@H](O)[C@H]1CN 250589648 572487775 /nfs/dbraw/zinc/48/77/75/572487775.db2.gz HEPMDMIULUHMJW-RITPCOANSA-N 1 1 130.191 -0.990 10 0 ABAEMO C[N@H+]1CC[C@H](O)[C@H]1CN 250589648 572487777 /nfs/dbraw/zinc/48/77/77/572487777.db2.gz HEPMDMIULUHMJW-RITPCOANSA-N 1 1 130.191 -0.990 10 0 ABAEMO C[C@H](O)[C@H]([NH3+])c1ncc2oncc2n1 74246988 572487813 /nfs/dbraw/zinc/48/78/13/572487813.db2.gz NEAIOAFNDJIUQC-FFWSUHOLSA-N 1 1 194.194 -0.002 10 0 ABAEMO C[N@H+]1C[C@@H]2C[NH2+]CC[C@@H]2[C@@H](C(=O)[O-])C1 250589179 572488069 /nfs/dbraw/zinc/48/80/69/572488069.db2.gz HELAMLHGSJFUMP-CIUDSAMLSA-N 1 1 198.266 -0.142 10 0 ABAEMO CN1CCC[C@@H]1C(=O)NC[C@H]1CC[NH2+]1 250583315 572488230 /nfs/dbraw/zinc/48/82/30/572488230.db2.gz GHSQSTYSBKUJQU-RKDXNWHRSA-N 1 1 197.282 -0.441 10 0 ABAEMO CC[N@@H+]1[C@@H](C)CNC[C@H]1CO 250354445 572488339 /nfs/dbraw/zinc/48/83/39/572488339.db2.gz RWIDJQPFPKVPQG-YUMQZZPRSA-N 1 1 158.245 -0.339 10 0 ABAEMO CC[N@H+]1[C@@H](C)CNC[C@H]1CO 250354445 572488347 /nfs/dbraw/zinc/48/83/47/572488347.db2.gz RWIDJQPFPKVPQG-YUMQZZPRSA-N 1 1 158.245 -0.339 10 0 ABAEMO C[N@H+]1CC[C@@H](C[C@H](C[NH3+])C(=O)[O-])C1 250592151 572488488 /nfs/dbraw/zinc/48/84/88/572488488.db2.gz HRBJRWFFZUUCCE-JGVFFNPUSA-N 1 1 186.255 -0.012 10 0 ABAEMO C[N@H+]1CC[C@H](C[C@H](C[NH3+])C(=O)[O-])C1 250592149 572488535 /nfs/dbraw/zinc/48/85/35/572488535.db2.gz HRBJRWFFZUUCCE-HTQZYQBOSA-N 1 1 186.255 -0.012 10 0 ABAEMO C[N@H+]1CC[C@@H]([C@@H]2NC(=O)NC2=O)C1 250593042 572488593 /nfs/dbraw/zinc/48/85/93/572488593.db2.gz HWOHSKYKNBNSCI-RITPCOANSA-N 1 1 183.211 -0.854 10 0 ABAEMO [NH3+]CCCCNC(=O)c1ncn[nH]1 87443124 572488663 /nfs/dbraw/zinc/48/86/63/572488663.db2.gz UITWAFDSXZRDNC-UHFFFAOYSA-N 1 1 183.215 -0.727 10 0 ABAEMO [NH3+]CCCCNC(=O)c1nc[nH]n1 87443124 572488664 /nfs/dbraw/zinc/48/86/64/572488664.db2.gz UITWAFDSXZRDNC-UHFFFAOYSA-N 1 1 183.215 -0.727 10 0 ABAEMO C[N@H+]1CC[C@@H](C[C@@H]([NH3+])C(=O)[O-])C1 250608015 572489008 /nfs/dbraw/zinc/48/90/08/572489008.db2.gz LVRAUGOKUQCIEK-NKWVEPMBSA-N 1 1 172.228 -0.260 10 0 ABAEMO C[N@H+]1C[C@@H]2CC[NH2+]C[C@@H]2[C@@H](C(=O)[O-])C1 250608464 572489524 /nfs/dbraw/zinc/48/95/24/572489524.db2.gz LZGOXFXECDAERW-CIUDSAMLSA-N 1 1 198.266 -0.142 10 0 ABAEMO COC(=O)[C@H](N)C[C@@H]1CCC[N@H+]1C 250600905 572489718 /nfs/dbraw/zinc/48/97/18/572489718.db2.gz JYXOJDJKCGWOKN-JGVFFNPUSA-N 1 1 186.255 -0.029 10 0 ABAEMO COC(=O)[C@H](N)[C@@H]1CCCC[N@H+]1C 250608969 572489796 /nfs/dbraw/zinc/48/97/96/572489796.db2.gz MCMZDTUXXJTUBL-JGVFFNPUSA-N 1 1 186.255 -0.029 10 0 ABAEMO COC[C@@H](NCC[NH3+])C1CC1 87479003 572490004 /nfs/dbraw/zinc/49/00/04/572490004.db2.gz 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