smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C)n(C[C@@](C)([NH3+])C(N)=O)n1 45459597 582485901 /nfs/dbraw/zinc/48/59/01/582485901.db2.gz MJRKTTHOSYCNAI-MRVPVSSYSA-N 1 0 197.242 -0.902 40 0 ABABRO Cc1cc(C)n(C[C@@H]([NH3+])C(N)=O)n1 45433545 582485980 /nfs/dbraw/zinc/48/59/80/582485980.db2.gz CAARTPUCDAITLI-SSDOTTSWSA-N 1 0 182.227 -0.687 40 0 ABABRO Cc1nn(C[C@@H]([NH3+])C(N)=O)c(C)c1C 45437989 582485996 /nfs/dbraw/zinc/48/59/96/582485996.db2.gz YINUSYURYKFQNQ-MRVPVSSYSA-N 1 0 196.254 -0.379 40 0 ABABRO Cc1nccn1C[C@](C)([NH3+])C(N)=O 45432872 582486030 /nfs/dbraw/zinc/48/60/30/582486030.db2.gz DBKGBPCQEBUOMD-QMMMGPOBSA-N 1 0 182.227 -0.606 40 0 ABABRO Cc1nccn1C[C@@](C)([NH3+])C(N)=O 45432875 582486054 /nfs/dbraw/zinc/48/60/54/582486054.db2.gz DBKGBPCQEBUOMD-MRVPVSSYSA-N 1 0 182.227 -0.606 40 0 ABABRO Cc1cc(C)n(C[C@H]([NH3+])C(N)=O)n1 45433542 582486063 /nfs/dbraw/zinc/48/60/63/582486063.db2.gz CAARTPUCDAITLI-ZETCQYMHSA-N 1 0 182.227 -0.687 40 0 ABABRO Cc1nn(C[C@H]([NH3+])C(N)=O)c(C)c1C 45437987 582486208 /nfs/dbraw/zinc/48/62/08/582486208.db2.gz YINUSYURYKFQNQ-QMMMGPOBSA-N 1 0 196.254 -0.379 40 0 ABABRO Cc1cc(C)n(C[C@@](C)([NH3+])C(N)=O)n1 45433626 582486246 /nfs/dbraw/zinc/48/62/46/582486246.db2.gz GYXVLYOUPNQXCO-SECBINFHSA-N 1 0 196.254 -0.297 40 0 ABABRO Cc1nc(C)n(C[C@](C)([NH3+])C(N)=O)n1 45459595 582486407 /nfs/dbraw/zinc/48/64/07/582486407.db2.gz MJRKTTHOSYCNAI-QMMMGPOBSA-N 1 0 197.242 -0.902 40 0 ABABRO Cc1cnn(C[C@@H]([NH3+])C(N)=O)c1 45436259 582486437 /nfs/dbraw/zinc/48/64/37/582486437.db2.gz IWRVCCDQELSRTL-ZCFIWIBFSA-N 1 0 168.200 -0.996 40 0 ABABRO O[C@H]1COC[C@H]1N1CCC[NH2+]CC1 206036318 582513627 /nfs/dbraw/zinc/51/36/27/582513627.db2.gz OMLCKZIESCBVHS-BDAKNGLRSA-N 1 0 186.255 -0.959 40 0 ABABRO C[C@H]1CNC(=O)[C@H]([NH3+])C1 213685427 582667398 /nfs/dbraw/zinc/66/73/98/582667398.db2.gz DHOZDZPVQUOTLE-RFZPGFLSSA-N 1 0 128.175 -0.530 40 0 ABABRO [NH3+]C[C@@H](CO)C1COC1 215027185 582675098 /nfs/dbraw/zinc/67/50/98/582675098.db2.gz IUGQFUPWEHPMRI-YFKPBYRVSA-N 1 0 131.175 -0.800 40 0 ABABRO [NH3+]C1([C@@H]2COCCO2)CC1 203629797 583302719 /nfs/dbraw/zinc/30/27/19/583302719.db2.gz FAXUJAQKOFQLIN-LURJTMIESA-N 1 0 143.186 -0.107 40 0 ABABRO [NH3+]C1([C@H]2COCCO2)CC1 203629802 583303099 /nfs/dbraw/zinc/30/30/99/583303099.db2.gz FAXUJAQKOFQLIN-ZCFIWIBFSA-N 1 0 143.186 -0.107 40 0 ABABRO CNC(=O)[C@H]1C[NH2+]CC[C@@H]1C 217678271 490068342 /nfs/dbraw/zinc/06/83/42/490068342.db2.gz WFSIXQAJRVFFGG-BQBZGAKWSA-N 1 0 156.229 -0.022 40 0 ABABRO CNC(=O)[C@@H]1CC[NH2+]C[C@@H]1N(C)C 217682958 490068361 /nfs/dbraw/zinc/06/83/61/490068361.db2.gz ZSSHUSDJMLHHEQ-SFYZADRCSA-N 1 0 185.271 -0.728 40 0 ABABRO CNC(=O)[C@@H]1C[NH2+]CC[C@@H]1C 217678190 490068418 /nfs/dbraw/zinc/06/84/18/490068418.db2.gz WFSIXQAJRVFFGG-NKWVEPMBSA-N 1 0 156.229 -0.022 40 0 ABABRO CNC(=O)[C@H]1C[NH2+]CC[C@H]1C 217678434 490068529 /nfs/dbraw/zinc/06/85/29/490068529.db2.gz WFSIXQAJRVFFGG-RQJHMYQMSA-N 1 0 156.229 -0.022 40 0 ABABRO CNC(=O)[C@@H]1C[NH2+]CC[C@H]1C 217678357 490068553 /nfs/dbraw/zinc/06/85/53/490068553.db2.gz WFSIXQAJRVFFGG-RNFRBKRXSA-N 1 0 156.229 -0.022 40 0 ABABRO C[C@H]([NH3+])C(=O)N1C[C@H]2C[C@@H]1CO2 217682297 490068580 /nfs/dbraw/zinc/06/85/80/490068580.db2.gz XIEHEIXBYRUCSO-RRKCRQDMSA-N 1 0 170.212 -0.667 40 0 ABABRO CNC(=O)[C@H]1CC[NH2+]C[C@@H]1N(C)C 217683040 490068590 /nfs/dbraw/zinc/06/85/90/490068590.db2.gz ZSSHUSDJMLHHEQ-YUMQZZPRSA-N 1 0 185.271 -0.728 40 0 ABABRO CC(C)(C)OC(=O)C[C@@H]([NH3+])C(N)=O 34353182 491021158 /nfs/dbraw/zinc/02/11/58/491021158.db2.gz HSLAXUQCLAYCPA-RXMQYKEDSA-N 1 0 188.227 -0.469 40 0 ABABRO COCCOC(=O)/C=C\C[NH3+] 199855781 491040212 /nfs/dbraw/zinc/04/02/12/491040212.db2.gz ISUQOCOBMLUQKN-IHWYPQMZSA-N 1 0 159.185 -0.309 40 0 ABABRO O[C@H]1CCCN(C2C[NH2+]C2)C1 78675891 1188776029 /nfs/dbraw/zinc/77/60/29/1188776029.db2.gz FBNLQFILDHJPDW-QMMMGPOBSA-N 1 0 156.229 -0.585 40 0 ABABRO [NH3+][C@H]1CC[C@@H]2C[C@H]1C(=O)N2 306829296 1188802709 /nfs/dbraw/zinc/80/27/09/1188802709.db2.gz HHAFXSZRXQIBQT-PBXRRBTRSA-N 1 0 140.186 -0.388 40 0 ABABRO OC[C@@H](O)C[NH2+]C1CSC1 307001007 1188803510 /nfs/dbraw/zinc/80/35/10/1188803510.db2.gz AXGBEKMXJGKQOD-LURJTMIESA-N 1 0 163.242 -0.955 40 0 ABABRO O[C@@H]1COC[C@@H]1[NH+]1CCC1 23902702 697618996 /nfs/dbraw/zinc/61/89/96/697618996.db2.gz WOKVNJOKRJSBLJ-NKWVEPMBSA-N 1 0 143.186 -0.548 40 0 ABABRO CN(C)[Si](N(C)C)[NH+](C)C 195816191 697679628 /nfs/dbraw/zinc/67/96/28/697679628.db2.gz GIRKRMUMWJFNRI-UHFFFAOYSA-N 1 0 160.317 -0.344 40 0 ABABRO [NH3+]C[C@H](CO)C1COC1 215027234 697683768 /nfs/dbraw/zinc/68/37/68/697683768.db2.gz IUGQFUPWEHPMRI-RXMQYKEDSA-N 1 0 131.175 -0.800 40 0 ABABRO C[C@@H]([NH3+])COC1COC1 108366076 325620443 /nfs/dbraw/zinc/62/04/43/325620443.db2.gz CJDSMBRZGJRVEX-RXMQYKEDSA-N 1 0 131.175 -0.251 40 0 ABABRO O=C1C[C@@H]2C[NH2+]C[C@H]12 238634162 325632893 /nfs/dbraw/zinc/63/28/93/325632893.db2.gz RDVWSCONUGQTLH-UHNVWZDZSA-N 1 0 111.144 -0.205 40 0 ABABRO C[NH+]1CCN(c2nccc(=O)[nH]2)CC1 5625570 132180929 /nfs/dbraw/zinc/18/09/29/132180929.db2.gz OOOIHLZHZWVJLM-UHFFFAOYSA-N 1 0 194.238 -0.478 40 0 ABABRO Cn1nc(N2CC[NH2+]CC2)ccc1=O 20417931 132185694 /nfs/dbraw/zinc/18/56/94/132185694.db2.gz YDFIMWVSHLAIQW-UHFFFAOYSA-N 1 0 194.238 -0.810 40 0 ABABRO Nc1nccc(N2CC[NH2+]CC2)n1 26898809 132186566 /nfs/dbraw/zinc/18/65/66/132186566.db2.gz DWNUPEANFAMUBK-UHFFFAOYSA-N 1 0 179.227 -0.532 40 0 in-vitro ABABRO Nc1ccnc(N2CC[NH2+]CC2)n1 26898817 132187152 /nfs/dbraw/zinc/18/71/52/132187152.db2.gz CMTVXHVOYPUGET-UHFFFAOYSA-N 1 0 179.227 -0.532 40 0 ABABRO OCc1ccc(N2CC[NH2+]CC2)nc1 40538655 132190646 /nfs/dbraw/zinc/19/06/46/132190646.db2.gz QXLKRHOSSUFVLX-UHFFFAOYSA-N 1 0 193.250 -0.017 40 0 ABABRO O=c1cc(N2CC[NH2+]CC2)nc[nH]1 44122204 132191279 /nfs/dbraw/zinc/19/12/79/132191279.db2.gz QUGKXFORSQQHDI-UHFFFAOYSA-N 1 0 180.211 -0.821 40 0 ABABRO CN(C)C1=[NH+]CCN1 1668175 342955945 /nfs/dbraw/zinc/95/59/45/342955945.db2.gz WVHHLLCTYJWOIK-UHFFFAOYSA-N 1 0 113.164 -0.493 40 0 ABABRO C[NH+](C)CCOC(=O)CCN1CC1 1667864 342956007 /nfs/dbraw/zinc/95/60/07/342956007.db2.gz WKNXZJRXLOXUOB-UHFFFAOYSA-N 1 0 186.255 -0.203 40 0 ABABRO CCC1(CC[NH3+])C(=O)NC(=O)NC1=O 1752374 342963827 /nfs/dbraw/zinc/96/38/27/342963827.db2.gz RIGQJLSQDCGVFD-UHFFFAOYSA-N 1 0 199.210 -0.902 40 0 ABABRO Cc1ccn(CC(=O)NCC[NH3+])n1 2537881 342975413 /nfs/dbraw/zinc/97/54/13/342975413.db2.gz NONDTHXMUFYISH-UHFFFAOYSA-N 1 0 182.227 -0.734 40 0 ABABRO Cc1nc(N)c(C[NH2+]CCO)c(=O)[nH]1 5322770 343001196 /nfs/dbraw/zinc/00/11/96/343001196.db2.gz YLRPREJOERSBMQ-UHFFFAOYSA-N 1 0 198.226 -0.845 40 0 ABABRO CC1=NN(C(N)=[NH2+])[C@](C)(O)[C@@H]1C 5515716 343004321 /nfs/dbraw/zinc/00/43/21/343004321.db2.gz SBKBVWVCGFAWFB-CLZZGJSISA-N 1 0 170.216 -0.084 40 0 ABABRO CC(CO)(CO)[NH2+]Cc1cccnc1 5822616 343009164 /nfs/dbraw/zinc/00/91/64/343009164.db2.gz VKZBXDWLFWRMEJ-UHFFFAOYSA-N 1 0 196.250 -0.086 40 0 ABABRO CCC[NH2+]CCOCCO 6757362 343016429 /nfs/dbraw/zinc/01/64/29/343016429.db2.gz KLZYEOKJKWDFLT-UHFFFAOYSA-N 1 0 147.218 -0.005 40 0 ABABRO CN(C)c1c[nH+]c(N)nc1N 13284845 343033668 /nfs/dbraw/zinc/03/36/68/343033668.db2.gz LLKQQSUIHORRIX-UHFFFAOYSA-N 1 0 153.189 -0.293 40 0 ABABRO CC1(C)[N+](=O)N(O)[C@]1(C)O 16958988 343045186 /nfs/dbraw/zinc/04/51/86/343045186.db2.gz DUJIYKMIHUKLDN-RXMQYKEDSA-N 1 0 146.146 -0.040 40 0 ABABRO CN1CC[NH+](CCCNN)CC1 19167104 343051529 /nfs/dbraw/zinc/05/15/29/343051529.db2.gz WTQUACHDKSCPQN-UHFFFAOYSA-N 1 0 172.276 -0.913 40 0 in-vitro ABABRO CNC(=O)C[NH2+]C1CC1 19398486 343053986 /nfs/dbraw/zinc/05/39/86/343053986.db2.gz OUOUAKNKPHQWGL-UHFFFAOYSA-N 1 0 128.175 -0.516 40 0 ABABRO CN(C)C(=O)[C@]1(C)C[NH2+]CCO1 19686426 343058533 /nfs/dbraw/zinc/05/85/33/343058533.db2.gz MBSDLOQGVDSDPL-QMMMGPOBSA-N 1 0 172.228 -0.547 40 0 ABABRO C[C@H]1CN(C(=O)C[NH3+])C[C@H](C)O1 19485409 343056054 /nfs/dbraw/zinc/05/60/54/343056054.db2.gz GKGZSHOZNMDNHC-BQBZGAKWSA-N 1 0 172.228 -0.419 40 0 ABABRO C[C@H]1CN(C(=O)C[NH3+])C[C@@H](C)O1 19485407 343056064 /nfs/dbraw/zinc/05/60/64/343056064.db2.gz GKGZSHOZNMDNHC-KNVOCYPGSA-N 1 0 172.228 -0.419 40 0 ABABRO Cc1c(CNCC[NH3+])cnn1C 19957628 343064903 /nfs/dbraw/zinc/06/49/03/343064903.db2.gz VZULEKIYLBCQDJ-UHFFFAOYSA-N 1 0 168.244 -0.223 40 0 ABABRO O=C(NC1CC1)C1C[NH2+]C1 21062739 343075220 /nfs/dbraw/zinc/07/52/20/343075220.db2.gz BBNXVLVUTKEUKK-UHFFFAOYSA-N 1 0 140.186 -0.516 40 0 ABABRO Cc1nnsc1C(=O)NCC[NH3+] 26442011 343088217 /nfs/dbraw/zinc/08/82/17/343088217.db2.gz JDFFZAUGXSZZJQ-UHFFFAOYSA-N 1 0 186.240 -0.465 40 0 ABABRO C[NH2+]CCCNC(=O)[C@@H]1CCCO1 26893403 343090459 /nfs/dbraw/zinc/09/04/59/343090459.db2.gz AUXJTEANWWFSRR-QMMMGPOBSA-N 1 0 186.255 -0.109 40 0 ABABRO CNC(=O)[C@H]([NH3+])CCSC 34115421 343110884 /nfs/dbraw/zinc/11/08/84/343110884.db2.gz IRZOJKYRJZTMOW-RXMQYKEDSA-N 1 0 162.258 -0.187 40 0 ABABRO CN(C)C[C@@H]1CNCC[NH2+]1 34338887 343117198 /nfs/dbraw/zinc/11/71/98/343117198.db2.gz ZDTZPDVSTZEURY-ZETCQYMHSA-N 1 0 143.234 -0.891 40 0 ABABRO CN1CCC[C@@H]1C[NH2+]CCO 38415898 343188315 /nfs/dbraw/zinc/18/83/15/343188315.db2.gz JYXRUWBKRHYFJT-MRVPVSSYSA-N 1 0 158.245 -0.338 40 0 ABABRO C[N@@H+]1CCc2nc(NN)[nH]c(=O)c2C1 49474146 343275740 /nfs/dbraw/zinc/27/57/40/343275740.db2.gz GVFZESKTUOVZGO-UHFFFAOYSA-N 1 0 195.226 -0.957 40 0 ABABRO CCC1=NNC(N)=[NH+]N1 49474202 343275749 /nfs/dbraw/zinc/27/57/49/343275749.db2.gz BNWCCXCEVHDUCG-UHFFFAOYSA-N 1 0 127.151 -0.868 40 0 ABABRO C[N@@H+]1CCc2nc(NN)ncc2C1 49474157 343275765 /nfs/dbraw/zinc/27/57/65/343275765.db2.gz NXHKMMPGBVHXAA-UHFFFAOYSA-N 1 0 179.227 -0.250 40 0 ABABRO CC[C@@H](CN)[NH2+]C 50269886 343280716 /nfs/dbraw/zinc/28/07/16/343280716.db2.gz WGGUQGISLBWZHZ-YFKPBYRVSA-N 1 0 102.181 -0.057 40 0 ABABRO CNC(=O)CO[C@H]1CC[NH2+]C1 51782369 343293243 /nfs/dbraw/zinc/29/32/43/343293243.db2.gz YCJUZARUPJUDJW-LURJTMIESA-N 1 0 158.201 -0.889 40 0 ABABRO Cc1ncn(C[C@](C)([NH3+])C(N)=O)c1C 51928237 343296579 /nfs/dbraw/zinc/29/65/79/343296579.db2.gz ZSNPXQMZVCBCHG-VIFPVBQESA-N 1 0 196.254 -0.297 40 0 ABABRO C[C@]1(C[NH3+])CCS(=O)(=O)C1 54635034 343327465 /nfs/dbraw/zinc/32/74/65/343327465.db2.gz IWUKYPAFJSRLTF-ZCFIWIBFSA-N 1 0 163.242 -0.230 40 0 ABABRO C[C@H]([NH3+])Cc1cn(C)nn1 54861249 343330901 /nfs/dbraw/zinc/33/09/01/343330901.db2.gz PZSRJLZFQGEFSY-YFKPBYRVSA-N 1 0 140.190 -0.295 40 0 ABABRO CN(C)CC[NH2+]Cc1cnc(N)nc1 62718372 343378245 /nfs/dbraw/zinc/37/82/45/343378245.db2.gz NGNALFXWXMRWNQ-UHFFFAOYSA-N 1 0 195.270 -0.290 40 0 ABABRO CNC(=O)[C@H](C)N1CCC[C@@H]([NH3+])C1=O 70061885 343471827 /nfs/dbraw/zinc/47/18/27/343471827.db2.gz UARMYGXABVSBHO-NKWVEPMBSA-N 1 0 199.254 -0.929 40 0 ABABRO CNC(=O)[C@H](C)N1CCC[C@H]([NH3+])C1=O 70061883 343471858 /nfs/dbraw/zinc/47/18/58/343471858.db2.gz UARMYGXABVSBHO-BQBZGAKWSA-N 1 0 199.254 -0.929 40 0 ABABRO CNC(=O)c1cnn([C@H]2CC[NH2+]C2)c1 72356504 343569722 /nfs/dbraw/zinc/56/97/22/343569722.db2.gz RSRUODMTSFZOII-QMMMGPOBSA-N 1 0 194.238 -0.223 40 0 ABABRO CN1CC[C@H]([N@H+](C)CCO)C1 79405847 343587500 /nfs/dbraw/zinc/58/75/00/343587500.db2.gz OQEQNHAHYAUMLY-QMMMGPOBSA-N 1 0 158.245 -0.385 40 0 ABABRO C[C@H]([NH3+])C(=O)N1CCC(=O)CC1 79391888 343587513 /nfs/dbraw/zinc/58/75/13/343587513.db2.gz ADTZCCPDIHJFEK-LURJTMIESA-N 1 0 170.212 -0.475 40 0 ABABRO CC(C)[C@H]([NH3+])C(=O)N1CCC(=O)C1 79391907 343587524 /nfs/dbraw/zinc/58/75/24/343587524.db2.gz NAQKHYPVNMBEFK-QMMMGPOBSA-N 1 0 184.239 -0.229 40 0 ABABRO C[C@H]([NH3+])C(=O)NC1CCC(=O)CC1 79391889 343587534 /nfs/dbraw/zinc/58/75/34/343587534.db2.gz SIARWZBNIRFBSF-LURJTMIESA-N 1 0 184.239 -0.039 40 0 ABABRO CN1CCC[C@H]([NH2+]CCO)C1 79405814 343587557 /nfs/dbraw/zinc/58/75/57/343587557.db2.gz LYYRWEHVYQLWFD-QMMMGPOBSA-N 1 0 158.245 -0.338 40 0 ABABRO C[C@H]([NH3+])C(=O)NCC(=O)c1ccc[nH]1 79436519 343589081 /nfs/dbraw/zinc/58/90/81/343589081.db2.gz GJMKIALNACRGGP-LURJTMIESA-N 1 0 195.222 -0.339 40 0 ABABRO CCO[C@H]1C[NH2+]C[C@H]1O 82524741 343605885 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/nfs/dbraw/zinc/04/72/26/169047226.db2.gz MSYGUXMCTQALPL-UHFFFAOYSA-N 1 0 155.201 -0.105 40 0 ABABRO Cn1cccc1CNCC[NH2+]CCO 23255119 169050204 /nfs/dbraw/zinc/05/02/04/169050204.db2.gz JQKYQDFZPBEKRX-UHFFFAOYSA-N 1 0 197.282 -0.303 40 0 ABABRO Cn1cnc(N2CC[NH2+]CC2)n1 82853075 169055223 /nfs/dbraw/zinc/05/52/23/169055223.db2.gz LFJKJKJRGJBZMN-UHFFFAOYSA-N 1 0 167.216 -0.775 40 0 ABABRO Cn1cnc2c(cnn2CC[NH3+])c1=O 85398339 169055905 /nfs/dbraw/zinc/05/59/05/169055905.db2.gz CZKNYMXCUQBIPM-UHFFFAOYSA-N 1 0 193.210 -0.911 40 0 ABABRO Cn1cnc2c(c1=O)C[NH2+]CC2 84249209 169056842 /nfs/dbraw/zinc/05/68/42/169056842.db2.gz UUIVAYQBXGWEOP-UHFFFAOYSA-N 1 0 165.196 -0.574 40 0 ABABRO Cn1cnc2nc[nH+]c(NN)c21 16969118 169057925 /nfs/dbraw/zinc/05/79/25/169057925.db2.gz XIDUURSEKBYPQJ-UHFFFAOYSA-N 1 0 164.172 -0.351 40 0 ABABRO Cn1cnnc1CN1CCC([NH3+])CC1 96517081 169059742 /nfs/dbraw/zinc/05/97/42/169059742.db2.gz XTSFZAGPNSHPHZ-UHFFFAOYSA-N 1 0 195.270 -0.262 40 0 ABABRO Cn1cnnc1CN1CC[NH2+]CC1 54497320 169060410 /nfs/dbraw/zinc/06/04/10/169060410.db2.gz TXAHBKOGIQMUSR-UHFFFAOYSA-N 1 0 181.243 -0.780 40 0 ABABRO Cn1nc(CC[NH3+])c2c(N)ncnc21 1628373 169061352 /nfs/dbraw/zinc/06/13/52/169061352.db2.gz JCHUFKMQTMVLQM-UHFFFAOYSA-N 1 0 192.226 -0.553 40 0 ABABRO Cn1nc(C[NH3+])c2c(N)n[nH]c21 95097567 169061826 /nfs/dbraw/zinc/06/18/26/169061826.db2.gz WIKWAPOYEDPFBJ-UHFFFAOYSA-N 1 0 166.188 -0.663 40 0 ABABRO Cn1ncc(C[NH3+])c1N 44249488 169062782 /nfs/dbraw/zinc/06/27/82/169062782.db2.gz KDWPBNLPCBKVJR-UHFFFAOYSA-N 1 0 126.163 -0.539 40 0 in-vitro ABABRO Cn1ncc2c(c1=O)C[NH2+]CC2 95098024 169065445 /nfs/dbraw/zinc/06/54/45/169065445.db2.gz XFNCAYCVLIBMMB-UHFFFAOYSA-N 1 0 165.196 -0.574 40 0 ABABRO Cn1nccc1-c1noc(CC[NH3+])n1 96524403 169066753 /nfs/dbraw/zinc/06/67/53/169066753.db2.gz YMHAEGSEWSNJGO-UHFFFAOYSA-N 1 0 193.210 -0.029 40 0 ABABRO Cn1nccc1[C@@H](O)CC[NH3+] 82844564 169067997 /nfs/dbraw/zinc/06/79/97/169067997.db2.gz UDRVQNJDOVAKSW-ZETCQYMHSA-N 1 0 155.201 -0.198 40 0 ABABRO Cn1nccc1[C@H](O)CC[NH3+] 82844558 169068448 /nfs/dbraw/zinc/06/84/48/169068448.db2.gz UDRVQNJDOVAKSW-SSDOTTSWSA-N 1 0 155.201 -0.198 40 0 ABABRO FC1CNCC[NH2+]C1 95617052 169077469 /nfs/dbraw/zinc/07/74/69/169077469.db2.gz OLZWIACIXDAZQZ-UHFFFAOYSA-N 1 0 118.155 -0.483 40 0 ABABRO FC[C@@H]1C[NH2+]CCN1 34304389 169078572 /nfs/dbraw/zinc/07/85/72/169078572.db2.gz ONUCCUGDWPXAJG-RXMQYKEDSA-N 1 0 118.155 -0.483 40 0 ABABRO FC[C@H]1C[NH2+]CCN1 34304390 169079854 /nfs/dbraw/zinc/07/98/54/169079854.db2.gz ONUCCUGDWPXAJG-YFKPBYRVSA-N 1 0 118.155 -0.483 40 0 ABABRO NC(=[NH2+])CSCC(N)=O 223179347 169136386 /nfs/dbraw/zinc/13/63/86/169136386.db2.gz FBJHLZORIMLMPW-UHFFFAOYSA-N 1 0 147.203 -0.859 40 0 ABABRO NC(=[NH2+])CN1C(=O)CCC1=O 223178918 169136492 /nfs/dbraw/zinc/13/64/92/169136492.db2.gz GNRSHKAKMAIAMX-UHFFFAOYSA-N 1 0 155.157 -0.929 40 0 ABABRO [NH2+]=C(CO)N1CCOCC1 218744947 169136539 /nfs/dbraw/zinc/13/65/39/169136539.db2.gz AUBWLCRXSIEEIT-UHFFFAOYSA-N 1 0 144.174 -0.712 40 0 ABABRO NC(=[NH2+])NCCC(=O)c1c[nH]c(N)n1 1592463 169137576 /nfs/dbraw/zinc/13/75/76/169137576.db2.gz UHHYMRNRYWYPPS-UHFFFAOYSA-N 1 0 196.214 -0.952 40 0 ABABRO NC[C@@H]1CCCN1C(N)=[NH2+] 39078937 169137759 /nfs/dbraw/zinc/13/77/59/169137759.db2.gz USCHDYCZKVUUGZ-YFKPBYRVSA-N 1 0 142.206 -0.697 40 0 ABABRO NC[C@H]1CCCN1C(N)=[NH2+] 39078935 169138556 /nfs/dbraw/zinc/13/85/56/169138556.db2.gz USCHDYCZKVUUGZ-RXMQYKEDSA-N 1 0 142.206 -0.697 40 0 ABABRO NC(=[NH2+])Sc1c[nH]c(=O)[nH]c1=O 4775329 169138700 /nfs/dbraw/zinc/13/87/00/169138700.db2.gz XCLSLHVONHVDGT-UHFFFAOYSA-N 1 0 186.196 -0.951 40 0 ABABRO NC(N)=[NH+]NC1=NCCC1 40163960 169138739 /nfs/dbraw/zinc/13/87/39/169138739.db2.gz APPRPZLIROPDOD-UHFFFAOYSA-N 1 0 141.178 -0.834 40 0 ABABRO NC(=[NH2+])SCCC(N)=O 16991087 169138895 /nfs/dbraw/zinc/13/88/95/169138895.db2.gz QRIKRRBHLQQKMP-UHFFFAOYSA-N 1 0 147.203 -0.512 40 0 ABABRO NC(N)=[NH+]NC1=NCCCC1 40163972 169138974 /nfs/dbraw/zinc/13/89/74/169138974.db2.gz MIEWICSSSKUIGN-UHFFFAOYSA-N 1 0 155.205 -0.444 40 0 ABABRO NC(=[NH2+])Nc1ccc(N)cn1 21985578 169139003 /nfs/dbraw/zinc/13/90/03/169139003.db2.gz AROTZCWEJCVVPX-UHFFFAOYSA-N 1 0 151.173 -0.031 40 0 ABABRO NOCCCSC(N)=[NH2+] 17004063 169139053 /nfs/dbraw/zinc/13/90/53/169139053.db2.gz VDKQIGKGQVVBMG-UHFFFAOYSA-N 1 0 149.219 -0.107 40 0 ABABRO NC(=[NH2+])SCCC[C@@H]([NH3+])C(=O)[O-] 60578931 169139395 /nfs/dbraw/zinc/13/93/95/169139395.db2.gz WJLUHPKQYRNGFP-SCSAIBSYSA-N 1 0 191.256 -0.195 40 0 in-vitro ABABRO NC(=[NH2+])Nc1nc2c([nH]1)NON2 40174021 169139416 /nfs/dbraw/zinc/13/94/16/169139416.db2.gz ANEPFDBCDZQMPN-UHFFFAOYSA-N 1 0 169.148 -0.601 40 0 ABABRO NC(=[NH2+])SCCC[C@H]([NH3+])C(=O)[O-] 27644240 169139503 /nfs/dbraw/zinc/13/95/03/169139503.db2.gz WJLUHPKQYRNGFP-BYPYZUCNSA-N 1 0 191.256 -0.195 40 0 in-vitro ABABRO NC(=[NH2+])S[C@H]1C=CS(=O)(=O)C1 6303510 169139505 /nfs/dbraw/zinc/13/95/05/169139505.db2.gz LDDJECAYOZLNJC-BYPYZUCNSA-N 1 0 192.265 -0.076 40 0 ABABRO NC(=[NH2+])S[C@@H]1C=CS(=O)(=O)C1 6303490 169139905 /nfs/dbraw/zinc/13/99/05/169139905.db2.gz LDDJECAYOZLNJC-SCSAIBSYSA-N 1 0 192.265 -0.076 40 0 ABABRO NOCCSC(N)=[NH2+] 4887234 169140132 /nfs/dbraw/zinc/14/01/32/169140132.db2.gz KVOXIMQTHZNVKR-UHFFFAOYSA-N 1 0 135.192 -0.497 40 0 ABABRO NC(N)=[NH+]NC1=NCCCCC1 40163981 169140255 /nfs/dbraw/zinc/14/02/55/169140255.db2.gz HAYJPIHJXKDODU-UHFFFAOYSA-N 1 0 169.232 -0.053 40 0 ABABRO NC(=[NH2+])[C@H]1CCC[NH2+]C1 26898094 169140262 /nfs/dbraw/zinc/14/02/62/169140262.db2.gz VUABPLGJPNFBHR-YFKPBYRVSA-N 1 0 127.191 -0.078 40 0 ABABRO NC(=[NH2+])c1cccnn1 57990139 169140595 /nfs/dbraw/zinc/14/05/95/169140595.db2.gz PWKZHQYIDNUABK-UHFFFAOYSA-N 1 0 122.131 -0.239 40 0 ABABRO N=C(NO)c1cncnc1 26899001 169142814 /nfs/dbraw/zinc/14/28/14/169142814.db2.gz GOZCLARWIONBKR-UHFFFAOYSA-N 1 0 138.130 -0.219 40 0 ABABRO NC(=O)/C=C/[C@H]1C[C@@H]1[NH3+] 218692872 169145912 /nfs/dbraw/zinc/14/59/12/169145912.db2.gz AARWVUYBCDUWHF-ZJZQSELCSA-N 1 0 126.159 -0.625 40 0 ABABRO NC(=O)/C=C/[C@H]1C[C@H]1[NH3+] 218692803 169146076 /nfs/dbraw/zinc/14/60/76/169146076.db2.gz AARWVUYBCDUWHF-ILTZROLSSA-N 1 0 126.159 -0.625 40 0 ABABRO NC(=O)/C=C/[C@@H]1C[C@H]1[NH3+] 218692953 169146274 /nfs/dbraw/zinc/14/62/74/169146274.db2.gz AARWVUYBCDUWHF-DRMLBTSFSA-N 1 0 126.159 -0.625 40 0 ABABRO NC(=O)/C=C/[C@@H]1C[C@@H]1[NH3+] 218693045 169147013 /nfs/dbraw/zinc/14/70/13/169147013.db2.gz AARWVUYBCDUWHF-XPGZOODXSA-N 1 0 126.159 -0.625 40 0 ABABRO NC(=O)C1CCN([C@H]2CC[NH2+]C2)CC1 51782928 169147272 /nfs/dbraw/zinc/14/72/72/169147272.db2.gz ASNKRURNAXETNU-VIFPVBQESA-N 1 0 197.282 -0.454 40 0 ABABRO NC(=O)C12CC[NH+](CC1)CC2 34278565 169147431 /nfs/dbraw/zinc/14/74/31/169147431.db2.gz IJHIBDLDUXFQNB-UHFFFAOYSA-N 1 0 154.213 -0.042 40 0 ABABRO NC(=O)C1CCN(C2C[NH2+]C2)CC1 54931355 169147985 /nfs/dbraw/zinc/14/79/85/169147985.db2.gz LNLGPSFXCOZJQB-UHFFFAOYSA-N 1 0 183.255 -0.845 40 0 ABABRO NC(=O)C1CC[NH+](CCO)CC1 2568789 169148255 /nfs/dbraw/zinc/14/82/55/169148255.db2.gz HFAZHUOYHRQBBB-UHFFFAOYSA-N 1 0 172.228 -0.824 40 0 ABABRO NC(=O)C1CCN([C@@H]2CC[NH2+]C2)CC1 51782926 169148282 /nfs/dbraw/zinc/14/82/82/169148282.db2.gz ASNKRURNAXETNU-SECBINFHSA-N 1 0 197.282 -0.454 40 0 ABABRO NC(=O)CN1CC[NH+](C2CCC2)CC1 245053549 169150361 /nfs/dbraw/zinc/15/03/61/169150361.db2.gz OZJYPKSZKIHZRN-UHFFFAOYSA-N 1 0 197.282 -0.358 40 0 ABABRO NC(=O)C[NH2+]C[C@@H]1CCCO1 20055530 169150443 /nfs/dbraw/zinc/15/04/43/169150443.db2.gz XKLPNZYLJDQZFY-LURJTMIESA-N 1 0 158.201 -0.760 40 0 ABABRO NC(=O)C[NH2+]C[C@H]1CCCO1 20055532 169150495 /nfs/dbraw/zinc/15/04/95/169150495.db2.gz XKLPNZYLJDQZFY-ZCFIWIBFSA-N 1 0 158.201 -0.760 40 0 ABABRO NC(=O)C[N@H+]1CC=CCC1 34315946 169151317 /nfs/dbraw/zinc/15/13/17/169151317.db2.gz MMXLRWPXCNSJQZ-UHFFFAOYSA-N 1 0 140.186 -0.266 40 0 ABABRO NC(=O)C[NH2+]Cc1ccncc1 21966094 169152024 /nfs/dbraw/zinc/15/20/24/169152024.db2.gz GXBRZHXHHHBEPO-UHFFFAOYSA-N 1 0 165.196 -0.344 40 0 ABABRO NC(=O)C[C@@H]([NH3+])[C@@H]1CCOC1 44253221 169152813 /nfs/dbraw/zinc/15/28/13/169152813.db2.gz APFKUILWHYNEMI-PHDIDXHHSA-N 1 0 158.201 -0.774 40 0 ABABRO NC(=O)C[C@@H]([NH3+])c1ccccn1 20578262 169153021 /nfs/dbraw/zinc/15/30/21/169153021.db2.gz ZBRSERNJFMAHFZ-ZCFIWIBFSA-N 1 0 165.196 -0.043 40 0 ABABRO NC(=O)C[C@@H]([NH3+])[C@H]1CCOC1 44253224 169153200 /nfs/dbraw/zinc/15/32/00/169153200.db2.gz APFKUILWHYNEMI-NTSWFWBYSA-N 1 0 158.201 -0.774 40 0 ABABRO NC(=O)CO[C@@H]1CCC[NH2+]C1 19965400 169153336 /nfs/dbraw/zinc/15/33/36/169153336.db2.gz FQQZOKURDRMAFM-ZCFIWIBFSA-N 1 0 158.201 -0.760 40 0 ABABRO NC(=O)CSC1=[NH+]CCCN1 16138149 169153522 /nfs/dbraw/zinc/15/35/22/169153522.db2.gz VPACJEDRIIAWOX-UHFFFAOYSA-N 1 0 173.241 -0.446 40 0 ABABRO NC(=O)C[C@@H]([NH3+])c1cncnc1 44255868 169153937 /nfs/dbraw/zinc/15/39/37/169153937.db2.gz HPABKHKQNAYWBR-ZCFIWIBFSA-N 1 0 166.184 -0.648 40 0 ABABRO NC(=O)CO[C@H]1CCC[NH2+]C1 19965401 169154068 /nfs/dbraw/zinc/15/40/68/169154068.db2.gz FQQZOKURDRMAFM-LURJTMIESA-N 1 0 158.201 -0.760 40 0 ABABRO NC(=O)C[C@H]([NH3+])c1cncnc1 44255871 169154802 /nfs/dbraw/zinc/15/48/02/169154802.db2.gz HPABKHKQNAYWBR-LURJTMIESA-N 1 0 166.184 -0.648 40 0 ABABRO NC(=O)C[C@H]([NH3+])[C@H]1CCOC1 44253230 169154942 /nfs/dbraw/zinc/15/49/42/169154942.db2.gz APFKUILWHYNEMI-WDSKDSINSA-N 1 0 158.201 -0.774 40 0 ABABRO NC(=O)C[C@H]([NH3+])[C@@H]1CCOC1 44253227 169155485 /nfs/dbraw/zinc/15/54/85/169155485.db2.gz APFKUILWHYNEMI-RITPCOANSA-N 1 0 158.201 -0.774 40 0 ABABRO NC(=O)C[C@H]([NH3+])c1ccccn1 20578259 169155622 /nfs/dbraw/zinc/15/56/22/169155622.db2.gz ZBRSERNJFMAHFZ-LURJTMIESA-N 1 0 165.196 -0.043 40 0 ABABRO NC(=O)N1CC[C@H]2C[NH2+]C[C@H]21 36263467 169156332 /nfs/dbraw/zinc/15/63/32/169156332.db2.gz DYRQVPSGSVQMQO-NTSWFWBYSA-N 1 0 155.201 -0.641 40 0 ABABRO NC(=O)N1C[C@@H]2C[NH2+]C[C@@H]2C1 83823731 169156346 /nfs/dbraw/zinc/15/63/46/169156346.db2.gz LDZHWFFBWRCHAP-OLQVQODUSA-N 1 0 155.201 -0.784 40 0 ABABRO NC(=O)N1C[C@H]2CC[NH2+][C@H]2C1 77439146 169156749 /nfs/dbraw/zinc/15/67/49/169156749.db2.gz AHOXZULVZBDYQC-RITPCOANSA-N 1 0 155.201 -0.641 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[NH3+][C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257323090 169255492 /nfs/dbraw/zinc/25/54/92/169255492.db2.gz WISMQRLVRBAXAG-IWSPIJDZSA-N 1 0 186.255 -0.831 40 0 ABABRO N[C@@H]1CC[C@H]1[NH3+] 19366857 169256007 /nfs/dbraw/zinc/25/60/07/169256007.db2.gz VHCQWQAYVBRQQC-QWWZWVQMSA-N 1 0 86.138 -0.565 40 0 ABABRO [NH3+][C@@H]1CC[C@H]2CO[C@@H]1O2 14988348 169256018 /nfs/dbraw/zinc/25/60/18/169256018.db2.gz HEZDNJVPYRIMLE-KVQBGUIXSA-N 1 0 129.159 -0.151 40 0 ABABRO [NH3+][C@@H]1CCn2cnnc21 96509898 169256283 /nfs/dbraw/zinc/25/62/83/169256283.db2.gz JGAKZSQDTVJNBB-SCSAIBSYSA-N 1 0 124.147 -0.318 40 0 ABABRO N[C@@H]1COC(=O)N1 78762131 169256411 /nfs/dbraw/zinc/25/64/11/169256411.db2.gz WITJRSWBSNUSPF-REOHCLBHSA-N 1 0 102.093 -0.989 40 0 ABABRO [NH3+][C@@H]1CN2CC[C@@H]1C2 72266361 169257139 /nfs/dbraw/zinc/25/71/39/169257139.db2.gz LZEPFDKCZQKGBT-PHDIDXHHSA-N 1 0 112.176 -0.351 40 0 ABABRO [NH3+][C@@H]1CNC(=O)C12CC2 34566576 169257677 /nfs/dbraw/zinc/25/76/77/169257677.db2.gz 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[NH3+][C@H](C(=O)[O-])[C@H]1CCC[NH2+]C1 39279009 169261921 /nfs/dbraw/zinc/26/19/21/169261921.db2.gz FHCFEIKJIYXGFM-WDSKDSINSA-N 1 0 158.201 -0.602 40 0 ABABRO [NH3+][C@H](C(=O)[O-])[C@@H]1CCC[NH2+]C1 39279010 169262046 /nfs/dbraw/zinc/26/20/46/169262046.db2.gz FHCFEIKJIYXGFM-RITPCOANSA-N 1 0 158.201 -0.602 40 0 ABABRO [NH3+][C@H](C(=O)[O-])C1CC[NH2+]CC1 2540041 169262568 /nfs/dbraw/zinc/26/25/68/169262568.db2.gz SRMWKNUAAAAUED-LURJTMIESA-N 1 0 158.201 -0.602 40 0 ABABRO [NH3+][C@H](CCO)[C@@H]1CCCO1 44396346 169264718 /nfs/dbraw/zinc/26/47/18/169264718.db2.gz AHJPSWILYSXCMV-RQJHMYQMSA-N 1 0 145.202 -0.125 40 0 ABABRO [NH3+][C@H](CO)C(=O)NCc1ccccc1 39148422 169264971 /nfs/dbraw/zinc/26/49/71/169264971.db2.gz WYCNJBXJCACFCM-SECBINFHSA-N 1 0 194.234 -0.378 40 0 in-vitro ABABRO [NH3+][C@H](CCO)[C@@H]1CCOC1 44234378 169265297 /nfs/dbraw/zinc/26/52/97/169265297.db2.gz GRCRZKAJDQKYCR-RNFRBKRXSA-N 1 0 145.202 -0.267 40 0 ABABRO [NH3+][C@H](CCO)[C@H]1CCCO1 44396345 169265543 /nfs/dbraw/zinc/26/55/43/169265543.db2.gz AHJPSWILYSXCMV-RNFRBKRXSA-N 1 0 145.202 -0.125 40 0 ABABRO [NH3+][C@H](CCO)[C@H]1CCOC1 44234382 169265804 /nfs/dbraw/zinc/26/58/04/169265804.db2.gz GRCRZKAJDQKYCR-NKWVEPMBSA-N 1 0 145.202 -0.267 40 0 ABABRO [NH3+][C@H](CC[NH+]1CCCC1)C(=O)[O-] 62439957 169265829 /nfs/dbraw/zinc/26/58/29/169265829.db2.gz KHMINASOVGHESH-SSDOTTSWSA-N 1 0 172.228 -0.116 40 0 ABABRO [NH3+][C@H](C[C@H]1CC[NH2+]C1)C(=O)[O-] 79036582 169267535 /nfs/dbraw/zinc/26/75/35/169267535.db2.gz UJGNCYAOIKEUNK-PHDIDXHHSA-N 1 0 158.201 -0.602 40 0 in-vitro ABABRO [NH3+][C@H](C[C@H]1C[C@H]1[NH3+])C(=O)[O-] 242543308 169267643 /nfs/dbraw/zinc/26/76/43/169267643.db2.gz JWGVXMNFUAIJKA-UOWFLXDJSA-N 1 0 144.174 -0.864 40 0 ABABRO [NH3+][C@H](C[C@@H]1CC[NH2+]C1)C(=O)[O-] 79036574 169267736 /nfs/dbraw/zinc/26/77/36/169267736.db2.gz UJGNCYAOIKEUNK-NTSWFWBYSA-N 1 0 158.201 -0.602 40 0 in-vitro ABABRO [NH3+][C@H]1CC(=O)N(CC2CC2)C1 35679589 169270811 /nfs/dbraw/zinc/27/08/11/169270811.db2.gz KADAXXDQRQUQJH-ZETCQYMHSA-N 1 0 154.213 -0.044 40 0 ABABRO [NH3+][C@H]1CC(=O)N(C[C@H]2CCCO2)C1 20274996 169271079 /nfs/dbraw/zinc/27/10/79/169271079.db2.gz QSPCVZTTZMXNIC-JGVFFNPUSA-N 1 0 184.239 -0.275 40 0 ABABRO [NH3+][C@H]1CC(=O)N(C[C@@H]2CCCO2)C1 20274992 169271306 /nfs/dbraw/zinc/27/13/06/169271306.db2.gz QSPCVZTTZMXNIC-YUMQZZPRSA-N 1 0 184.239 -0.275 40 0 ABABRO [NH3+][C@H]1CCC[C@@H](O)[C@H]1O 3594229 169273562 /nfs/dbraw/zinc/27/35/62/169273562.db2.gz IAOKKNKPIZZHDX-JKUQZMGJSA-N 1 0 131.175 -0.781 40 0 ABABRO [NH3+][C@H]1CCC[C@@H](O)[C@@H]1O 5600281 169273812 /nfs/dbraw/zinc/27/38/12/169273812.db2.gz IAOKKNKPIZZHDX-KVQBGUIXSA-N 1 0 131.175 -0.781 40 0 ABABRO [NH3+][C@H]1CCOC[C@@H]1CO 82917661 169274555 /nfs/dbraw/zinc/27/45/55/169274555.db2.gz MPTPDMSEEPOHOV-WDSKDSINSA-N 1 0 131.175 -0.658 40 0 ABABRO [NH3+][C@H]1CCOC[C@H]1CO 82917662 169274627 /nfs/dbraw/zinc/27/46/27/169274627.db2.gz MPTPDMSEEPOHOV-RITPCOANSA-N 1 0 131.175 -0.658 40 0 ABABRO [NH3+][C@H]1CCN(C(=O)c2cnccn2)C1 50228388 169274774 /nfs/dbraw/zinc/27/47/74/169274774.db2.gz NWWPWPZQRJBDLG-ZETCQYMHSA-N 1 0 192.222 -0.350 40 0 ABABRO [NH3+][C@H]1CCN(C(=O)c2cc[nH]n2)C1 62778152 169274834 /nfs/dbraw/zinc/27/48/34/169274834.db2.gz PBTZZMOSROKNBN-LURJTMIESA-N 1 0 180.211 -0.417 40 0 ABABRO N[C@@H]1CC[C@@H]1[NH3+] 5848879 169276001 /nfs/dbraw/zinc/27/60/01/169276001.db2.gz VHCQWQAYVBRQQC-ZXZARUISSA-N 1 0 86.138 -0.565 40 0 ABABRO [NH3+][C@H]1CC[C@H]2CO[C@@H]1O2 14988351 169276061 /nfs/dbraw/zinc/27/60/61/169276061.db2.gz HEZDNJVPYRIMLE-HCWXCVPCSA-N 1 0 129.159 -0.151 40 0 ABABRO [NH3+][C@H]1CNC(=O)C12CC2 34566578 169276772 /nfs/dbraw/zinc/27/67/72/169276772.db2.gz JUQKPJZQWJJXMO-BYPYZUCNSA-N 1 0 126.159 -0.776 40 0 ABABRO [NH3+][C@H]1CCn2cnnc21 96509897 169276818 /nfs/dbraw/zinc/27/68/18/169276818.db2.gz JGAKZSQDTVJNBB-BYPYZUCNSA-N 1 0 124.147 -0.318 40 0 ABABRO N[C@H]1C[NH2+]CC12CC2 36458494 169276861 /nfs/dbraw/zinc/27/68/61/169276861.db2.gz VBTBUCYRQSUCCE-YFKPBYRVSA-N 1 0 112.176 -0.303 40 0 in-vitro ABABRO [NH3+][C@H]1COCC[C@H]1CO 95835883 169277505 /nfs/dbraw/zinc/27/75/05/169277505.db2.gz VQHIGPVWBFFHFU-WDSKDSINSA-N 1 0 131.175 -0.658 40 0 ABABRO [NH3+][C@H]1C[C@@H]1C[C@@H]([NH3+])C(=O)[O-] 238650864 169278621 /nfs/dbraw/zinc/27/86/21/169278621.db2.gz JWGVXMNFUAIJKA-MROZADKFSA-N 1 0 144.174 -0.864 40 0 ABABRO N[C@H]1C[C@@H]1[NH3+] 19364578 169278829 /nfs/dbraw/zinc/27/88/29/169278829.db2.gz DQSBSLFFVASXRY-HRFVKAFMSA-N 1 0 72.111 -0.955 40 0 ABABRO [NH3+][C@H]1C[C@H]1C[C@@H]([NH3+])C(=O)[O-] 238656609 169279052 /nfs/dbraw/zinc/27/90/52/169279052.db2.gz JWGVXMNFUAIJKA-VAYJURFESA-N 1 0 144.174 -0.864 40 0 ABABRO [NH3+][C@H]1Cc2ncccc2NC1=O 35269787 169279508 /nfs/dbraw/zinc/27/95/08/169279508.db2.gz WWPPXDOOKMWVDN-YFKPBYRVSA-N 1 0 163.180 -0.097 40 0 ABABRO N[C@@H]1C[C@@H]1[NH3+] 23477167 169279598 /nfs/dbraw/zinc/27/95/98/169279598.db2.gz DQSBSLFFVASXRY-WSOKHJQSSA-N 1 0 72.111 -0.955 40 0 in-vitro ABABRO [NH3+][C@H]1Cc2c[nH]nc2C1 82411607 169279719 /nfs/dbraw/zinc/27/97/19/169279719.db2.gz QBBYXKCJUJJMED-YFKPBYRVSA-N 1 0 123.159 -0.164 40 0 ABABRO [NH3+][C@]1(C(=O)[O-])CC[C@H]2C[NH2+]C[C@H]21 68577170 169280376 /nfs/dbraw/zinc/28/03/76/169280376.db2.gz AXABVGLQGMMAPP-SHYZEUOFSA-N 1 0 170.212 -0.602 40 0 ABABRO [NH3+][C@H]1[C@@H]2CN3CC[C@@H](O2)[C@@H]13 19365214 169280442 /nfs/dbraw/zinc/28/04/42/169280442.db2.gz SOFXQTNEGHNRMN-BWBBJGPYSA-N 1 0 140.186 -0.831 40 0 ABABRO [NH3+][C@]1(C(=O)[O-])CC[C@H]2C[NH2+]C[C@@H]21 68577165 169280591 /nfs/dbraw/zinc/28/05/91/169280591.db2.gz AXABVGLQGMMAPP-VMHSAVOQSA-N 1 0 170.212 -0.602 40 0 ABABRO [NH3+][C@]1(C(=O)[O-])CCC[C@@H]2C[NH2+]C[C@@H]21 101422023 169280653 /nfs/dbraw/zinc/28/06/53/169280653.db2.gz OWEAWQOUDHJGHM-BKPPORCPSA-N 1 0 184.239 -0.212 40 0 ABABRO [NH3+][C@]1(C(=O)[O-])CCC[C@H]2C[NH2+]C[C@@H]21 101422020 169281061 /nfs/dbraw/zinc/28/10/61/169281061.db2.gz OWEAWQOUDHJGHM-ACLDMZEESA-N 1 0 184.239 -0.212 40 0 ABABRO [NH3+][C@H]1[C@H]2CCOC[C@@H]12 84239292 169281638 /nfs/dbraw/zinc/28/16/38/169281638.db2.gz MYEVPQZYCDHYFJ-JKUQZMGJSA-N 1 0 113.160 -0.020 40 0 ABABRO [NH3+][C@H]1[C@H]2CCO[C@@H]12 96509282 169281832 /nfs/dbraw/zinc/28/18/32/169281832.db2.gz XASIPMMDCAZCGK-MROZADKFSA-N 1 0 99.133 -0.268 40 0 ABABRO [NH3+][C@]1(C(=O)[O-])CC[C@@H]2C[NH2+]C[C@@H]21 101421999 169281840 /nfs/dbraw/zinc/28/18/40/169281840.db2.gz AXABVGLQGMMAPP-GKROBHDKSA-N 1 0 170.212 -0.602 40 0 ABABRO Nc1cc(O[C@H]2CC[NH2+]C2)ncn1 79439351 169287248 /nfs/dbraw/zinc/28/72/48/169287248.db2.gz SYYISNWNOIGFFG-LURJTMIESA-N 1 0 180.211 -0.201 40 0 ABABRO Nc1cc(O[C@@H]2CC[NH2+]C2)ncn1 79439513 169287604 /nfs/dbraw/zinc/28/76/04/169287604.db2.gz SYYISNWNOIGFFG-ZCFIWIBFSA-N 1 0 180.211 -0.201 40 0 ABABRO Nc1cncc(O[C@H]2CC[NH2+]C2)n1 91366480 169303062 /nfs/dbraw/zinc/30/30/62/169303062.db2.gz IGIPJDMDYFAWRU-LURJTMIESA-N 1 0 180.211 -0.201 40 0 ABABRO Nc1n[nH]c2c1CC[NH2+]C2 19927109 169303385 /nfs/dbraw/zinc/30/33/85/169303385.db2.gz AKJPYSFHVDOBSG-UHFFFAOYSA-N 1 0 138.174 -0.362 40 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