smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)n(C[C@@H](N)C(N)=O)n1 45433545 582485982 /nfs/dbraw/zinc/48/59/82/582485982.db2.gz CAARTPUCDAITLI-SSDOTTSWSA-N 0 1 182.227 -0.687 40 0 ABABMN Cc1nn(C[C@@H](N)C(N)=O)c(C)c1C 45437989 582486000 /nfs/dbraw/zinc/48/60/00/582486000.db2.gz YINUSYURYKFQNQ-MRVPVSSYSA-N 0 1 196.254 -0.379 40 0 ABABMN Cc1cc(C)n(C[C@H](N)C(N)=O)n1 45433542 582486065 /nfs/dbraw/zinc/48/60/65/582486065.db2.gz CAARTPUCDAITLI-ZETCQYMHSA-N 0 1 182.227 -0.687 40 0 ABABMN Cc1nn(C[C@H](N)C(N)=O)c(C)c1C 45437987 582486209 /nfs/dbraw/zinc/48/62/09/582486209.db2.gz YINUSYURYKFQNQ-QMMMGPOBSA-N 0 1 196.254 -0.379 40 0 ABABMN Cc1cnn(C[C@@H](N)C(N)=O)c1 45436259 582486442 /nfs/dbraw/zinc/48/64/42/582486442.db2.gz IWRVCCDQELSRTL-ZCFIWIBFSA-N 0 1 168.200 -0.996 40 0 ABABMN CN(C)c1nn[nH]n1 5965419 1442467195 /nfs/dbraw/zinc/46/71/95/1442467195.db2.gz XUYRDKGAGMTGRC-UHFFFAOYSA-N 0 1 113.124 -0.734 40 0 ABABMN CC(C)(C)OC(=O)C[C@@H](N)C(N)=O 34353182 491021159 /nfs/dbraw/zinc/02/11/59/491021159.db2.gz HSLAXUQCLAYCPA-RXMQYKEDSA-N 0 1 188.227 -0.469 40 0 ABABMN CN1CCN(c2nccc(=O)[nH]2)CC1 5625570 132180933 /nfs/dbraw/zinc/18/09/33/132180933.db2.gz OOOIHLZHZWVJLM-UHFFFAOYSA-N 0 1 194.238 -0.478 40 0 ABABMN CCC1(CC[NH3+])C(=O)[N-]C(=O)NC1=O 1752374 342963828 /nfs/dbraw/zinc/96/38/28/342963828.db2.gz RIGQJLSQDCGVFD-UHFFFAOYSA-N 0 1 199.210 -0.902 40 0 ABABMN CNC(=O)c1n[nH]c(=S)[nH]c1=O 6024802 343011194 /nfs/dbraw/zinc/01/11/94/343011194.db2.gz JLZKMRKDGIMJMQ-UHFFFAOYSA-N 0 1 186.196 -0.813 40 0 ABABMN CN(C)c1cnc(N)nc1N 13284845 343033671 /nfs/dbraw/zinc/03/36/71/343033671.db2.gz LLKQQSUIHORRIX-UHFFFAOYSA-N 0 1 153.189 -0.293 40 0 ABABMN C[N@@H+]1CCc2nc(NN)[n-]c(=O)c2C1 49474146 343275742 /nfs/dbraw/zinc/27/57/42/343275742.db2.gz GVFZESKTUOVZGO-UHFFFAOYSA-N 0 1 195.226 -0.957 40 0 ABABMN C[N@H+]1CCc2nc(NN)[n-]c(=O)c2C1 49474146 343275743 /nfs/dbraw/zinc/27/57/43/343275743.db2.gz GVFZESKTUOVZGO-UHFFFAOYSA-N 0 1 195.226 -0.957 40 0 ABABMN CCC1=NNC(N)=NN1 49474202 343275750 /nfs/dbraw/zinc/27/57/50/343275750.db2.gz BNWCCXCEVHDUCG-UHFFFAOYSA-N 0 1 127.151 -0.868 40 0 ABABMN C[NH2+]CC[P@](=O)([O-])O 56871180 343336117 /nfs/dbraw/zinc/33/61/17/343336117.db2.gz KMMKKNKMHUQJAW-UHFFFAOYSA-N 0 1 139.091 -0.617 40 0 in-vitro ABABMN C[C@H]1C[C@@](N)(C(=O)[O-])CC[N@@H+]1C 57354474 343337187 /nfs/dbraw/zinc/33/71/87/343337187.db2.gz GBOVAVZIPQCGAV-POYBYMJQSA-N 0 1 172.228 -0.117 40 0 ABABMN C[C@H]1C[C@@](N)(C(=O)[O-])CC[N@H+]1C 57354474 343337188 /nfs/dbraw/zinc/33/71/88/343337188.db2.gz GBOVAVZIPQCGAV-POYBYMJQSA-N 0 1 172.228 -0.117 40 0 ABABMN C[N@H+]1CCO[C@@](C)(C(=O)[O-])C1 72344111 343569915 /nfs/dbraw/zinc/56/99/15/343569915.db2.gz URSUNMFDOGGAQG-SSDOTTSWSA-N 0 1 159.185 -0.208 40 0 ABABMN CN1CC[C@@H](C[N@@H+](C)CC(=O)[O-])C1 82420166 343603787 /nfs/dbraw/zinc/60/37/87/343603787.db2.gz QVYFSHBBBDYCOA-MRVPVSSYSA-N 0 1 186.255 -0.046 40 0 ABABMN Nc1n[nH]c(N2CCC[C@@H](O)C2)n1 85420225 343644185 /nfs/dbraw/zinc/64/41/85/343644185.db2.gz CNXKFVXJZCPUNF-RXMQYKEDSA-N 0 1 183.215 -0.652 40 0 ABABMN CC(=O)C([NH3+])C(=O)[O-] 100216936 166057758 /nfs/dbraw/zinc/05/77/58/166057758.db2.gz VACMTKGMNYPSRC-IHWYPQMZSA-N 0 1 117.104 -0.181 40 0 in-vitro ABABMN C/C=C\C=c1\[nH]c(=O)/c(=C/C)[n-]c1=O 104203199 166068129 /nfs/dbraw/zinc/06/81/29/166068129.db2.gz UHBPRMLPYREFEJ-RZJSXHDJSA-N 0 1 192.218 -0.780 40 0 ABABMN C/C=C\C=c1\[nH]c(=O)/c(=C/C)[nH]c1=O 104203199 166068131 /nfs/dbraw/zinc/06/81/31/166068131.db2.gz UHBPRMLPYREFEJ-RZJSXHDJSA-N 0 1 192.218 -0.780 40 0 ABABMN C/C=C\C=c1/[nH]c(=O)/c(=C/C)[n-]c1=O 104203196 166068384 /nfs/dbraw/zinc/06/83/84/166068384.db2.gz UHBPRMLPYREFEJ-CNNSZPCDSA-N 0 1 192.218 -0.780 40 0 ABABMN C/C=C\C=c1/[nH]c(=O)/c(=C/C)[nH]c1=O 104203196 166068386 /nfs/dbraw/zinc/06/83/86/166068386.db2.gz UHBPRMLPYREFEJ-CNNSZPCDSA-N 0 1 192.218 -0.780 40 0 ABABMN C/C=c1\[nH]c(=O)/c(=C/C=C/C)[nH]c1=O 18183028 166069982 /nfs/dbraw/zinc/06/99/82/166069982.db2.gz UHBPRMLPYREFEJ-HDTYTTFQSA-N 0 1 192.218 -0.780 40 0 ABABMN C/C=c1\[nH]c(=O)/c(=C\C=C\C)[nH]c1=O 104203202 166070506 /nfs/dbraw/zinc/07/05/06/166070506.db2.gz UHBPRMLPYREFEJ-DIDNWENSSA-N 0 1 192.218 -0.780 40 0 ABABMN C1CO[C@@H]2COC[C@@H]2N1 62712748 166099550 /nfs/dbraw/zinc/09/95/50/166099550.db2.gz SZMLYSKHAGRUFH-NTSWFWBYSA-N 0 1 129.159 -0.626 40 0 ABABMN C1CO[C@@H]2CCOC[C@@H]2N1 24181251 166099829 /nfs/dbraw/zinc/09/98/29/166099829.db2.gz BOLBQXJACOAUNB-NKWVEPMBSA-N 0 1 143.186 -0.236 40 0 in-vitro ABABMN C1CO[C@@H]2CCOC[C@H]2N1 24181257 166101472 /nfs/dbraw/zinc/10/14/72/166101472.db2.gz BOLBQXJACOAUNB-RNFRBKRXSA-N 0 1 143.186 -0.236 40 0 in-vitro ABABMN C1CO[C@@H]2COC[C@H]2N1 62712754 166101777 /nfs/dbraw/zinc/10/17/77/166101777.db2.gz SZMLYSKHAGRUFH-PHDIDXHHSA-N 0 1 129.159 -0.626 40 0 ABABMN C1COC[C@@H](C[C@H]2COCC[NH2+]2)N1 1675423 166101984 /nfs/dbraw/zinc/10/19/84/166101984.db2.gz FFAOISBQWFSNBA-DTORHVGOSA-N 0 1 186.255 -0.647 40 0 ABABMN C1CO[C@H]2CCOC[C@H]2N1 24181260 166103101 /nfs/dbraw/zinc/10/31/01/166103101.db2.gz BOLBQXJACOAUNB-RQJHMYQMSA-N 0 1 143.186 -0.236 40 0 in-vitro ABABMN C1CO[C@H]2CCOC[C@@H]2N1 24181254 166104104 /nfs/dbraw/zinc/10/41/04/166104104.db2.gz BOLBQXJACOAUNB-BQBZGAKWSA-N 0 1 143.186 -0.236 40 0 in-vitro ABABMN C1CO[C@H]2COC[C@@H]2N1 62712751 166104129 /nfs/dbraw/zinc/10/41/29/166104129.db2.gz SZMLYSKHAGRUFH-WDSKDSINSA-N 0 1 129.159 -0.626 40 0 ABABMN C=C1NC(=O)NC1=O 32135974 166151314 /nfs/dbraw/zinc/15/13/14/166151314.db2.gz UJIBFPBOBFXMKO-UHFFFAOYSA-N 0 1 112.088 -0.661 40 0 ABABMN CC(=O)CC(=O)NCCN(C)C 1615606 166239145 /nfs/dbraw/zinc/23/91/45/166239145.db2.gz MLQBXLDTVYPZHS-UHFFFAOYSA-N 0 1 172.228 -0.357 40 0 ABABMN CC(=O)N1CCNC[C@H]1C 34730861 166260062 /nfs/dbraw/zinc/26/00/62/166260062.db2.gz WRVQFYLHOZQHFY-ZCFIWIBFSA-N 0 1 142.202 -0.173 40 0 ABABMN CC(=O)N1CC[N@H+](C)[C@@H](C(=O)[O-])C1 205706305 166260622 /nfs/dbraw/zinc/26/06/22/166260622.db2.gz RGQXZCKWPRRDHB-SSDOTTSWSA-N 0 1 186.211 -0.767 40 0 ABABMN CC(=O)N1CC[N@H+](C)[C@H](C(=O)[O-])C1 205706286 166260804 /nfs/dbraw/zinc/26/08/04/166260804.db2.gz RGQXZCKWPRRDHB-ZETCQYMHSA-N 0 1 186.211 -0.767 40 0 ABABMN CC(=O)N1CC[N@@H+](C)C[C@H]1C(=O)[O-] 142657448 166261470 /nfs/dbraw/zinc/26/14/70/166261470.db2.gz BPLUCMOPPKIJFU-ZETCQYMHSA-N 0 1 186.211 -0.767 40 0 ABABMN CC(=O)N1CC[N@H+](C)C[C@H]1C(=O)[O-] 142657448 166261476 /nfs/dbraw/zinc/26/14/76/166261476.db2.gz BPLUCMOPPKIJFU-ZETCQYMHSA-N 0 1 186.211 -0.767 40 0 ABABMN CC(=O)N1CC[N@@H+](C)C[C@@H]1C(=O)[O-] 142657659 166261727 /nfs/dbraw/zinc/26/17/27/166261727.db2.gz BPLUCMOPPKIJFU-SSDOTTSWSA-N 0 1 186.211 -0.767 40 0 ABABMN CC(=O)N1CC[N@H+](C)C[C@@H]1C(=O)[O-] 142657659 166261731 /nfs/dbraw/zinc/26/17/31/166261731.db2.gz BPLUCMOPPKIJFU-SSDOTTSWSA-N 0 1 186.211 -0.767 40 0 ABABMN CC(=O)N1CCNC[C@@H]1C 34730864 166261851 /nfs/dbraw/zinc/26/18/51/166261851.db2.gz WRVQFYLHOZQHFY-LURJTMIESA-N 0 1 142.202 -0.173 40 0 ABABMN CC(=O)n1[nH]c(N)cc1=O 1857696 166267084 /nfs/dbraw/zinc/26/70/84/166267084.db2.gz DZNZNJWEIQZUPD-UHFFFAOYSA-N 0 1 141.130 -0.963 40 0 ABABMN CC(=O)N[C@@H]1CC[N@@H+](CC(=O)[O-])C1 79418147 166281300 /nfs/dbraw/zinc/28/13/00/166281300.db2.gz PAFLTNNOZYAEJL-SSDOTTSWSA-N 0 1 186.211 -0.719 40 0 ABABMN CC(=O)N[C@H]1CC[N@@H+](CC(=O)[O-])C1 79418151 166282754 /nfs/dbraw/zinc/28/27/54/166282754.db2.gz PAFLTNNOZYAEJL-ZETCQYMHSA-N 0 1 186.211 -0.719 40 0 ABABMN CC(=O)Nn1cnc2[nH]ncc2c1=O 5479373 166285509 /nfs/dbraw/zinc/28/55/09/166285509.db2.gz LXDLLOZNVZEAEV-UHFFFAOYSA-N 0 1 193.166 -0.790 40 0 ABABMN CC(C)(C)OC[C@H](N)C(N)=O 39135641 166372191 /nfs/dbraw/zinc/37/21/91/166372191.db2.gz DYKUPODEPSGZQP-YFKPBYRVSA-N 0 1 160.217 -0.386 40 0 ABABMN CC(C)(C)OC[C@@H](N)C(N)=O 38526316 166372851 /nfs/dbraw/zinc/37/28/51/166372851.db2.gz DYKUPODEPSGZQP-RXMQYKEDSA-N 0 1 160.217 -0.386 40 0 ABABMN CC(C)(C[NH3+])[P@](=O)([O-])O 31716074 166393833 /nfs/dbraw/zinc/39/38/33/166393833.db2.gz AJGTYFWBTJCMPQ-UHFFFAOYSA-N 0 1 153.118 -0.099 40 0 ABABMN CC(C)OC[C@@H](N)C(N)=O 45502391 166559073 /nfs/dbraw/zinc/55/90/73/166559073.db2.gz VTPZLBGOXHPAPS-RXMQYKEDSA-N 0 1 146.190 -0.776 40 0 ABABMN CCCn1ncc(=O)[nH]c1=O 1757772 167124699 /nfs/dbraw/zinc/12/46/99/167124699.db2.gz WPSWWBWWQWHJHZ-UHFFFAOYSA-N 0 1 155.157 -0.658 40 0 ABABMN CCN(C)C12CN3CN(CN(C3)C1)C2 19319042 167140575 /nfs/dbraw/zinc/14/05/75/167140575.db2.gz GFFJCKFYAKKILF-UHFFFAOYSA-N 0 1 196.298 -0.504 40 0 ABABMN CC[NH+]1CCC(N)(C(=O)[O-])CC1 19489067 167201475 /nfs/dbraw/zinc/20/14/75/167201475.db2.gz VJNDFYVXJBBZDB-UHFFFAOYSA-N 0 1 172.228 -0.116 40 0 ABABMN CC[N@@H+]1CCc2nc(N)[n-]c(=O)c2C1 49474140 167224279 /nfs/dbraw/zinc/22/42/79/167224279.db2.gz IVTCBDJMYOUHST-UHFFFAOYSA-N 0 1 194.238 -0.270 40 0 ABABMN CC[N@H+]1CCc2nc(N)[n-]c(=O)c2C1 49474140 167224281 /nfs/dbraw/zinc/22/42/81/167224281.db2.gz IVTCBDJMYOUHST-UHFFFAOYSA-N 0 1 194.238 -0.270 40 0 ABABMN CCNC(=O)[C@H]([NH3+])Cc1c[nH]cn1 64876030 167250173 /nfs/dbraw/zinc/25/01/73/167250173.db2.gz YKUCRBNQGPNTPI-SSDOTTSWSA-N 0 1 182.227 -0.584 40 0 ABABMN CCOC(=O)Cc1c[nH]nn1 146781090 167338713 /nfs/dbraw/zinc/33/87/13/167338713.db2.gz FDNUSDNNHATIKL-UHFFFAOYSA-N 0 1 155.157 -0.090 40 0 ABABMN CCOC(=O)Cc1nnc([C@@H](C)[NH3+])[n-]1 19088496 167338806 /nfs/dbraw/zinc/33/88/06/167338806.db2.gz MDFNPBRKOMUZBQ-RXMQYKEDSA-N 0 1 198.226 -0.070 40 0 ABABMN CCOC(=O)Cc1nnc([C@H](C)[NH3+])[n-]1 19088499 167339192 /nfs/dbraw/zinc/33/91/92/167339192.db2.gz MDFNPBRKOMUZBQ-YFKPBYRVSA-N 0 1 198.226 -0.070 40 0 in-vitro ABABMN CCOC(=O)Cc1n[nH]c(CO)n1 95532225 167339361 /nfs/dbraw/zinc/33/93/61/167339361.db2.gz BYOHNADNVWZACK-UHFFFAOYSA-N 0 1 185.183 -0.597 40 0 ABABMN CCOC(=O)[C@@H]([NH3+])C[P@](=O)([O-])O 72201431 167347029 /nfs/dbraw/zinc/34/70/29/167347029.db2.gz RZIAULYQYJFVRO-BYPYZUCNSA-N 0 1 197.127 -0.946 40 0 ABABMN CCOC(=O)C1CC(=O)NC1=O 100666453 167351209 /nfs/dbraw/zinc/35/12/09/167351209.db2.gz STXJWMUXKCYVJA-SCSAIBSYSA-N 0 1 171.152 -0.788 40 0 in-vitro ABABMN CCOC(=O)[C@@H]1CSC(=N)N1 8655861 167353236 /nfs/dbraw/zinc/35/32/36/167353236.db2.gz XQEZCVOBJUHHLW-BYPYZUCNSA-N 0 1 174.225 -0.020 40 0 ABABMN CCOC(=O)[C@H]([NH3+])C[P@](=O)([O-])O 72201430 167358264 /nfs/dbraw/zinc/35/82/64/167358264.db2.gz RZIAULYQYJFVRO-SCSAIBSYSA-N 0 1 197.127 -0.946 40 0 ABABMN CCOC(=O)C1CC(=O)NC1=O 95634893 167361484 /nfs/dbraw/zinc/36/14/84/167361484.db2.gz STXJWMUXKCYVJA-BYPYZUCNSA-N 0 1 171.152 -0.788 40 0 in-vitro ABABMN CCOC(=O)[C@H]1CSC(=N)N1 8655863 167363723 /nfs/dbraw/zinc/36/37/23/167363723.db2.gz XQEZCVOBJUHHLW-SCSAIBSYSA-N 0 1 174.225 -0.020 40 0 ABABMN CCOC(=O)c1cnc(=NN)[nH]c1 96515861 167374233 /nfs/dbraw/zinc/37/42/33/167374233.db2.gz ZTJFDVHHCPNAOU-UHFFFAOYSA-N 0 1 182.183 -0.061 40 0 ABABMN CCOC[C@@]1(N)C[C@H]1S(C)(=O)=O 217962074 167396148 /nfs/dbraw/zinc/39/61/48/167396148.db2.gz VSNSOYZEXATJEU-RQJHMYQMSA-N 0 1 193.268 -0.463 40 0 ABABMN CCOC[C@@]1(N)C[C@@H]1S(C)(=O)=O 217961916 167398151 /nfs/dbraw/zinc/39/81/51/167398151.db2.gz VSNSOYZEXATJEU-BQBZGAKWSA-N 0 1 193.268 -0.463 40 0 ABABMN CCOC[C@]1(N)C[C@H]1S(C)(=O)=O 217962159 167399171 /nfs/dbraw/zinc/39/91/71/167399171.db2.gz VSNSOYZEXATJEU-RNFRBKRXSA-N 0 1 193.268 -0.463 40 0 ABABMN CC[C@H](C)C1=NNC(N)=NN1 49474207 167597829 /nfs/dbraw/zinc/59/78/29/167597829.db2.gz OCGJGTKXVZIUFD-BYPYZUCNSA-N 0 1 155.205 -0.232 40 0 ABABMN CN(CCO)c1ncnc2[nH]cnc12 13139140 167883399 /nfs/dbraw/zinc/88/33/99/167883399.db2.gz XJCMZTOWWCAPAV-UHFFFAOYSA-N 0 1 193.210 -0.219 40 0 ABABMN CN[C@H](Cc1cnc[nH]1)C(=O)OC 34319405 168054084 /nfs/dbraw/zinc/05/40/84/168054084.db2.gz BHLAPZWOGGWVRR-SSDOTTSWSA-N 0 1 183.211 -0.287 40 0 ABABMN CNc1cnc(N)nc1N 13284856 168068770 /nfs/dbraw/zinc/06/87/70/168068770.db2.gz APAGSFNLTSRQKF-UHFFFAOYSA-N 0 1 139.162 -0.317 40 0 ABABMN COC(=O)Cc1n[nH]c(C)n1 39281113 168097742 /nfs/dbraw/zinc/09/77/42/168097742.db2.gz KTXFEAHCVYNOBY-UHFFFAOYSA-N 0 1 155.157 -0.171 40 0 ABABMN COC(=O)[C@@H]1CN(C)CCN1 33359056 168112480 /nfs/dbraw/zinc/11/24/80/168112480.db2.gz IGLUXKFXZQJKBN-LURJTMIESA-N 0 1 158.201 -0.937 40 0 in-vitro ABABMN COC(=O)[C@@H]1Cc2nc[nH]c2CN1C 12530372 168113405 /nfs/dbraw/zinc/11/34/05/168113405.db2.gz FMOPERHYACTNRL-QMMMGPOBSA-N 0 1 195.222 -0.061 40 0 biogenic,in-vitro ABABMN COC(=O)[C@@]1(N)C[C@@H]1c1cnc[nH]1 242547620 168116146 /nfs/dbraw/zinc/11/61/46/168116146.db2.gz KNPMTHQLXVUPOG-SVGQVSJJSA-N 0 1 181.195 -0.233 40 0 ABABMN COC(=O)[C@@]1(N)C[C@H]1c1cnc[nH]1 242547623 168116230 /nfs/dbraw/zinc/11/62/30/168116230.db2.gz KNPMTHQLXVUPOG-YLWLKBPMSA-N 0 1 181.195 -0.233 40 0 ABABMN COC(=O)[C@]1(N)C[C@@H]1c1cnc[nH]1 242547622 168125166 /nfs/dbraw/zinc/12/51/66/168125166.db2.gz KNPMTHQLXVUPOG-XRGYYRRGSA-N 0 1 181.195 -0.233 40 0 ABABMN COC(=O)[C@]1(N)C[C@H]1c1cnc[nH]1 242547621 168125355 /nfs/dbraw/zinc/12/53/55/168125355.db2.gz KNPMTHQLXVUPOG-XNCJUZBTSA-N 0 1 181.195 -0.233 40 0 ABABMN COC(=O)C1=NCN(C)C1=O 1591594 168138125 /nfs/dbraw/zinc/13/81/25/168138125.db2.gz VWZWSRVRVORAAQ-UHFFFAOYSA-N 0 1 156.141 -0.088 40 0 ABABMN COC1(OC)CN=Nc2ncnn21 16952827 168143539 /nfs/dbraw/zinc/14/35/39/168143539.db2.gz QQEXXXFTSCGWTD-UHFFFAOYSA-N 0 1 183.171 -0.863 40 0 ABABMN COC1CCN(CC(N)=O)CC1 49943013 168146201 /nfs/dbraw/zinc/14/62/01/168146201.db2.gz SJAFLJCEMAFXNG-UHFFFAOYSA-N 0 1 172.228 -0.418 40 0 ABABMN COCC(=O)N1CCNC[C@@H]1C 54369494 168148539 /nfs/dbraw/zinc/14/85/39/168148539.db2.gz VTQXWJCYGRKICR-ZETCQYMHSA-N 0 1 172.228 -0.547 40 0 ABABMN COCC(=O)N1CCNC[C@H]1C 54369491 168148762 /nfs/dbraw/zinc/14/87/62/168148762.db2.gz VTQXWJCYGRKICR-SSDOTTSWSA-N 0 1 172.228 -0.547 40 0 ABABMN COCC(=O)N1CCN[C@@H](C)C1 62566672 168148802 /nfs/dbraw/zinc/14/88/02/168148802.db2.gz LCPKAMHMPKWOIS-ZETCQYMHSA-N 0 1 172.228 -0.547 40 0 ABABMN COCC(=O)N1CCN[C@H](C)C1 62566671 168149181 /nfs/dbraw/zinc/14/91/81/168149181.db2.gz LCPKAMHMPKWOIS-SSDOTTSWSA-N 0 1 172.228 -0.547 40 0 ABABMN COCCNC(=O)N1CCNCC1 41203954 168165878 /nfs/dbraw/zinc/16/58/78/168165878.db2.gz XAKHABPIFBQNRS-UHFFFAOYSA-N 0 1 187.243 -0.752 40 0 ABABMN COCCOC(=O)c1cc(N)[nH]n1 70647395 168169997 /nfs/dbraw/zinc/16/99/97/168169997.db2.gz BLWXOOMSSBUQTA-UHFFFAOYSA-N 0 1 185.183 -0.205 40 0 ABABMN COC[C@@]1(N)C[C@@H]1S(C)(=O)=O 217961568 168184549 /nfs/dbraw/zinc/18/45/49/168184549.db2.gz YPFGIKKWMDRWQH-WDSKDSINSA-N 0 1 179.241 -0.853 40 0 ABABMN COC[C@@]1(N)C[C@H]1S(C)(=O)=O 217961726 168185279 /nfs/dbraw/zinc/18/52/79/168185279.db2.gz YPFGIKKWMDRWQH-RITPCOANSA-N 0 1 179.241 -0.853 40 0 ABABMN COC[C@]1(N)C[C@@H]1S(C)(=O)=O 217961650 168192672 /nfs/dbraw/zinc/19/26/72/168192672.db2.gz YPFGIKKWMDRWQH-NTSWFWBYSA-N 0 1 179.241 -0.853 40 0 ABABMN COC[C@]1(N)C[C@H]1S(C)(=O)=O 217961813 168192798 /nfs/dbraw/zinc/19/27/98/168192798.db2.gz YPFGIKKWMDRWQH-PHDIDXHHSA-N 0 1 179.241 -0.853 40 0 ABABMN COCc1cc(=O)[nH]c(NC#N)n1 40164027 168193790 /nfs/dbraw/zinc/19/37/90/168193790.db2.gz WYLNRUZRVHUFPB-UHFFFAOYSA-N 0 1 180.167 -0.191 40 0 ABABMN CO[C@@H]1CC[N@@H+](CC(=O)[O-])C1 79390444 168207663 /nfs/dbraw/zinc/20/76/63/168207663.db2.gz SCRBWTUNKVHERJ-ZCFIWIBFSA-N 0 1 159.185 -0.208 40 0 ABABMN CO[C@@H]1CN[C@@H](c2nncn2C)C1 54497566 168209614 /nfs/dbraw/zinc/20/96/14/168209614.db2.gz MIGDXZXCZLGNHN-NKWVEPMBSA-N 0 1 182.227 -0.136 40 0 ABABMN CO[C@@H]1C[NH2+][C@@H](c2nnc[n-]2)C1 42041048 168209996 /nfs/dbraw/zinc/20/99/96/168209996.db2.gz BVJIJBWVLUAIHX-NTSWFWBYSA-N 0 1 168.200 -0.146 40 0 ABABMN CO[C@@H]1CN[C@H](c2nncn2C)C1 54497564 168210869 /nfs/dbraw/zinc/21/08/69/168210869.db2.gz MIGDXZXCZLGNHN-BQBZGAKWSA-N 0 1 182.227 -0.136 40 0 ABABMN CO[C@@H]1C[NH2+][C@H](c2nnc[n-]2)C1 42041054 168210912 /nfs/dbraw/zinc/21/09/12/168210912.db2.gz BVJIJBWVLUAIHX-WDSKDSINSA-N 0 1 168.200 -0.146 40 0 ABABMN CO[C@H]1CC[N@@H+](CC(=O)[O-])C1 79390445 168217463 /nfs/dbraw/zinc/21/74/63/168217463.db2.gz SCRBWTUNKVHERJ-LURJTMIESA-N 0 1 159.185 -0.208 40 0 ABABMN CO[C@H]1C[NH2+][C@@H](c2nnc[n-]2)C1 42041045 168219378 /nfs/dbraw/zinc/21/93/78/168219378.db2.gz BVJIJBWVLUAIHX-PHDIDXHHSA-N 0 1 168.200 -0.146 40 0 ABABMN CO[C@H]1CN[C@@H](c2nncn2C)C1 54497570 168219597 /nfs/dbraw/zinc/21/95/97/168219597.db2.gz MIGDXZXCZLGNHN-RNFRBKRXSA-N 0 1 182.227 -0.136 40 0 ABABMN CO[C@H]1O[C@@H](OC)[C@@H](O)[C@H]1N(C)C 59991017 168220552 /nfs/dbraw/zinc/22/05/52/168220552.db2.gz QKFJSIRVOOTQAE-VGRMVHKJSA-N 0 1 191.227 -0.747 40 0 ABABMN COc1ccc(CNCCO)nn1 79422397 168251762 /nfs/dbraw/zinc/25/17/62/168251762.db2.gz SNKRIYKJNNWWCD-UHFFFAOYSA-N 0 1 183.211 -0.433 40 0 ABABMN COc1nc(N)c(C)c(=O)[nH]1 330428 168284277 /nfs/dbraw/zinc/28/42/77/168284277.db2.gz DILVNUOJCLGZGG-UHFFFAOYSA-N 0 1 155.157 -0.331 40 0 ABABMN CSc1nc(N)nc(N)c1N 13284830 168313741 /nfs/dbraw/zinc/31/37/41/168313741.db2.gz KBUOOBDOQLCMGJ-UHFFFAOYSA-N 0 1 171.229 -0.055 40 0 ABABMN C[C@@H](CO)NCc1ccn(C)n1 96524395 168350823 /nfs/dbraw/zinc/35/08/23/168350823.db2.gz DZYOPOZSJDSJIR-ZETCQYMHSA-N 0 1 169.228 -0.110 40 0 ABABMN C[C@@H](N)C(=O)c1cnn(C)c1 82842377 168360178 /nfs/dbraw/zinc/36/01/78/168360178.db2.gz RIAUFQAZCJBACO-RXMQYKEDSA-N 0 1 153.185 -0.050 40 0 ABABMN C[C@@H]([NH3+])C[P@](=O)([O-])O 16951460 168364788 /nfs/dbraw/zinc/36/47/88/168364788.db2.gz VJKULOSOYPRBSS-GSVOUGTGSA-N 0 1 139.091 -0.489 40 0 ABABMN C[C@@H](O)C[N@H+]1CCC[C@H]1C(=O)[O-] 26898492 168394835 /nfs/dbraw/zinc/39/48/35/168394835.db2.gz IFGBELRACZZBOX-RQJHMYQMSA-N 0 1 173.212 -0.084 40 0 ABABMN C[C@@H]1[C@H](N)C(=O)N1c1cnn(C)c1 225777268 168493479 /nfs/dbraw/zinc/49/34/79/168493479.db2.gz MPLDFUARZAHNBD-VDTYLAMSSA-N 0 1 180.211 -0.518 40 0 ABABMN Cn1ccc(CNCCCO)n1 96524392 169044434 /nfs/dbraw/zinc/04/44/34/169044434.db2.gz GANJYBDJOGDLBQ-UHFFFAOYSA-N 0 1 169.228 -0.108 40 0 ABABMN Cn1ccc(CNCCO)n1 60155731 169045017 /nfs/dbraw/zinc/04/50/17/169045017.db2.gz XXTDGBKKCTWOQW-UHFFFAOYSA-N 0 1 155.201 -0.498 40 0 ABABMN Cn1ccc(C(=O)N2CCNCC2)n1 2578511 169045309 /nfs/dbraw/zinc/04/53/09/169045309.db2.gz TZZVSHQIIWAURE-UHFFFAOYSA-N 0 1 194.238 -0.535 40 0 ABABMN Cn1cnc(=O)c2nn[nH]c21 5478798 169053466 /nfs/dbraw/zinc/05/34/66/169053466.db2.gz VJIOBPQOYGVVNL-UHFFFAOYSA-N 0 1 151.129 -0.948 40 0 ABABMN Cn1[nH]cc(CO)c1=O 242548890 169064590 /nfs/dbraw/zinc/06/45/90/169064590.db2.gz LZRBNHMADQTFNJ-UHFFFAOYSA-N 0 1 128.131 -0.382 40 0 ABABMN N#CNc1nc(=O)cc(N)[nH]1 16970898 169106897 /nfs/dbraw/zinc/10/68/97/169106897.db2.gz JQZJMILBKZUKLV-UHFFFAOYSA-N 0 1 151.129 -0.755 40 0 in-vitro ABABMN N#CNc1nc(N)cc(=O)[nH]1 16970898 169106898 /nfs/dbraw/zinc/10/68/98/169106898.db2.gz JQZJMILBKZUKLV-UHFFFAOYSA-N 0 1 151.129 -0.755 40 0 in-vitro ABABMN NN=c1[nH]c(=NN)c2ccccc2[nH]1 13633784 169134696 /nfs/dbraw/zinc/13/46/96/169134696.db2.gz PREKHIRDAJPVRG-UHFFFAOYSA-N 0 1 190.210 -0.955 40 0 ABABMN N=C(N)c1cccnn1 57990139 169140597 /nfs/dbraw/zinc/14/05/97/169140597.db2.gz PWKZHQYIDNUABK-UHFFFAOYSA-N 0 1 122.131 -0.239 40 0 ABABMN NC(=O)CCc1c[nH]nn1 96527969 169150068 /nfs/dbraw/zinc/15/00/68/169150068.db2.gz VSYZZVKUVPJALK-UHFFFAOYSA-N 0 1 140.146 -0.777 40 0 ABABMN NC(=O)CCc1cnn[nH]1 96527969 169150069 /nfs/dbraw/zinc/15/00/69/169150069.db2.gz VSYZZVKUVPJALK-UHFFFAOYSA-N 0 1 140.146 -0.777 40 0 ABABMN NC(=O)CN1CCN(C2CCC2)CC1 245053549 169150364 /nfs/dbraw/zinc/15/03/64/169150364.db2.gz OZJYPKSZKIHZRN-UHFFFAOYSA-N 0 1 197.282 -0.358 40 0 ABABMN NC(=O)CN1CC=CCC1 34315946 169151320 /nfs/dbraw/zinc/15/13/20/169151320.db2.gz MMXLRWPXCNSJQZ-UHFFFAOYSA-N 0 1 140.186 -0.266 40 0 ABABMN NC(=O)CNCc1ccncc1 21966094 169152029 /nfs/dbraw/zinc/15/20/29/169152029.db2.gz GXBRZHXHHHBEPO-UHFFFAOYSA-N 0 1 165.196 -0.344 40 0 ABABMN NC(=O)C[C@@H](N)c1ccccn1 20578262 169153022 /nfs/dbraw/zinc/15/30/22/169153022.db2.gz ZBRSERNJFMAHFZ-ZCFIWIBFSA-N 0 1 165.196 -0.043 40 0 ABABMN NC(=O)C[C@@H](N)c1cncnc1 44255868 169153939 /nfs/dbraw/zinc/15/39/39/169153939.db2.gz HPABKHKQNAYWBR-ZCFIWIBFSA-N 0 1 166.184 -0.648 40 0 ABABMN NC(=O)C[C@H](N)c1cncnc1 44255871 169154804 /nfs/dbraw/zinc/15/48/04/169154804.db2.gz HPABKHKQNAYWBR-LURJTMIESA-N 0 1 166.184 -0.648 40 0 ABABMN NC(=O)C[C@H](N)c1ccccn1 20578259 169155623 /nfs/dbraw/zinc/15/56/23/169155623.db2.gz ZBRSERNJFMAHFZ-LURJTMIESA-N 0 1 165.196 -0.043 40 0 ABABMN NC(=O)[C@@H](N)Cn1cc(Cl)cn1 45436779 169159026 /nfs/dbraw/zinc/15/90/26/169159026.db2.gz IJGDIDLOVMKMNN-YFKPBYRVSA-N 0 1 188.618 -0.651 40 0 ABABMN NC(=O)[C@@H]1NCCc2c(N)cccc21 57219177 169161313 /nfs/dbraw/zinc/16/13/13/169161313.db2.gz HSIMEVRYNPDDLO-SECBINFHSA-N 0 1 191.234 -0.059 40 0 ABABMN NC(=O)[C@@]1(c2cnccn2)CCCN1 72344385 169162213 /nfs/dbraw/zinc/16/22/13/169162213.db2.gz PRSIQNMFZCSRRJ-VIFPVBQESA-N 0 1 192.222 -0.459 40 0 ABABMN NC(=O)[C@H](N)Cn1cc(Cl)cn1 45436781 169163063 /nfs/dbraw/zinc/16/30/63/169163063.db2.gz IJGDIDLOVMKMNN-RXMQYKEDSA-N 0 1 188.618 -0.651 40 0 ABABMN NC(=O)[C@]1(c2cnccn2)CCCN1 72344386 169163808 /nfs/dbraw/zinc/16/38/08/169163808.db2.gz PRSIQNMFZCSRRJ-SECBINFHSA-N 0 1 192.222 -0.459 40 0 ABABMN NC(=O)[C@H]1NCCc2c(N)cccc21 57219176 169164417 /nfs/dbraw/zinc/16/44/17/169164417.db2.gz HSIMEVRYNPDDLO-VIFPVBQESA-N 0 1 191.234 -0.059 40 0 ABABMN NC1(C(F)(F)F)CNC1 60280119 169169769 /nfs/dbraw/zinc/16/97/69/169169769.db2.gz KAJYBNYFCRXKCI-UHFFFAOYSA-N 0 1 140.108 -0.151 40 0 ABABMN NC1=NNC(C2CC2)=NN1 18854038 169170963 /nfs/dbraw/zinc/17/09/63/169170963.db2.gz PSCXLTYUNZRGSV-UHFFFAOYSA-N 0 1 139.162 -0.868 40 0 ABABMN [NH2+]=C1NCc2cc(=O)c([O-])cn21 40164036 169171191 /nfs/dbraw/zinc/17/11/91/169171191.db2.gz HYDHECWPDGHEFD-UHFFFAOYSA-N 0 1 165.152 -0.770 40 0 ABABMN NCC(=O)NCC(=O)c1nccs1 79436196 169174318 /nfs/dbraw/zinc/17/43/18/169174318.db2.gz RHYUZKKSHJBTOC-UHFFFAOYSA-N 0 1 199.235 -0.599 40 0 ABABMN NCC(=O)NCC(=O)c1ccc[nH]1 79436499 169174323 /nfs/dbraw/zinc/17/43/23/169174323.db2.gz JNMVSVPXIVBYJQ-UHFFFAOYSA-N 0 1 181.195 -0.728 40 0 ABABMN NCC(=O)NCC(=O)c1ccco1 79436139 169174612 /nfs/dbraw/zinc/17/46/12/169174612.db2.gz KOYAUFBEBAHDQH-UHFFFAOYSA-N 0 1 182.179 -0.463 40 0 ABABMN NCC(=O)NC1CCC(=O)CC1 79390761 169174971 /nfs/dbraw/zinc/17/49/71/169174971.db2.gz DXQGNEZZJYRTTG-UHFFFAOYSA-N 0 1 170.212 -0.427 40 0 ABABMN [NH3+]CCc1n[n-]c(=S)[nH]1 5501742 169198888 /nfs/dbraw/zinc/19/88/88/169198888.db2.gz XVKUCNAFKNLILH-UHFFFAOYSA-N 0 1 144.203 -0.405 40 0 ABABMN NCP1(=O)CNC(=O)NC1 31771802 169201787 /nfs/dbraw/zinc/20/17/87/169201787.db2.gz KRZPEGFSEGLYCZ-UHFFFAOYSA-N 0 1 163.117 -0.507 40 0 ABABMN [NH3+]C[C@@H](F)C[P@H](=O)[O-] 40829484 169202428 /nfs/dbraw/zinc/20/24/28/169202428.db2.gz LJNUIEQATDYXJH-GSVOUGTGSA-N 0 1 141.082 -0.250 40 0 investigational ABABMN [NH3+]Cc1c[n-][nH]c1=O 83267256 169218602 /nfs/dbraw/zinc/21/86/02/169218602.db2.gz DJWSCDFLTBMYKM-UHFFFAOYSA-N 0 1 113.120 -0.426 40 0 ABABMN NCc1cc2ncnn2cn1 82408634 169221680 /nfs/dbraw/zinc/22/16/80/169221680.db2.gz PWTYLLWHUXYLIC-UHFFFAOYSA-N 0 1 149.157 -0.417 40 0 ABABMN NCc1cnc2nonc2n1 82408262 169227528 /nfs/dbraw/zinc/22/75/28/169227528.db2.gz PJFLFCWUUWBYAR-UHFFFAOYSA-N 0 1 151.129 -0.529 40 0 ABABMN NCc1ncc[nH]c1=O 54378617 169231358 /nfs/dbraw/zinc/23/13/58/169231358.db2.gz RXSOHHVGRICWCD-UHFFFAOYSA-N 0 1 125.131 -0.771 40 0 ABABMN NCc1sccc1S(N)(=O)=O 15424072 169232598 /nfs/dbraw/zinc/23/25/98/169232598.db2.gz IMZZGSLFKJBSGV-UHFFFAOYSA-N 0 1 192.265 -0.146 40 0 ABABMN NCc1nnc2ncccn12 11919718 169232602 /nfs/dbraw/zinc/23/26/02/169232602.db2.gz DENZBZRUPVQZIX-UHFFFAOYSA-N 0 1 149.157 -0.417 40 0 in-vitro ABABMN NNc1ccc(-n2cncn2)nn1 27716245 169237647 /nfs/dbraw/zinc/23/76/47/169237647.db2.gz NHTZRSUCHAOLPP-UHFFFAOYSA-N 0 1 177.171 -0.657 40 0 ABABMN NNc1cc(N)n[nH]1 4772536 169238061 /nfs/dbraw/zinc/23/80/61/169238061.db2.gz DAAIZSUKNPQIFI-UHFFFAOYSA-N 0 1 113.124 -0.723 40 0 ABABMN NNc1nc(Cl)n[nH]1 75524679 169238649 /nfs/dbraw/zinc/23/86/49/169238649.db2.gz MHXNXMZNAPFTHL-UHFFFAOYSA-N 0 1 133.542 -0.256 40 0 ABABMN N[C@@H](C(=O)[O-])[C@@H]1CCC[NH2+]C1 39058015 169241804 /nfs/dbraw/zinc/24/18/04/169241804.db2.gz FHCFEIKJIYXGFM-PHDIDXHHSA-N 0 1 158.201 -0.602 40 0 ABABMN N[C@@H](C(=O)[O-])[C@H]1CCC[NH2+]C1 39058008 169241904 /nfs/dbraw/zinc/24/19/04/169241904.db2.gz FHCFEIKJIYXGFM-NTSWFWBYSA-N 0 1 158.201 -0.602 40 0 ABABMN [NH3+][C@@H](C(=O)[O-])c1ccc(CO)o1 104394664 169242016 /nfs/dbraw/zinc/24/20/16/169242016.db2.gz XOEZQTBIWBNSKY-ZCFIWIBFSA-N 0 1 171.152 -0.144 40 0 ABABMN [NH3+][C@@H](C(=O)[O-])c1ncc[nH]1 4204123 169242921 /nfs/dbraw/zinc/24/29/21/169242921.db2.gz MRMHPCVGLNDQPR-GSVOUGTGSA-N 0 1 141.130 -0.506 40 0 ABABMN [NH3+][C@@H](C(=O)[O-])c1nnc2n1CCC2 72206966 169243201 /nfs/dbraw/zinc/24/32/01/169243201.db2.gz ACNVHDSLURCKIQ-RXMQYKEDSA-N 0 1 182.183 -0.691 40 0 ABABMN [NH3+][C@@H](CCc1cnc[nH]1)C(=O)[O-] 6694499 169244228 /nfs/dbraw/zinc/24/42/28/169244228.db2.gz MSECZMWQBBVGEN-LURJTMIESA-N 0 1 169.184 -0.246 40 0 in-vitro ABABMN N[C@@H](CC[NH+]1CCCC1)C(=O)[O-] 62439956 169245052 /nfs/dbraw/zinc/24/50/52/169245052.db2.gz KHMINASOVGHESH-ZETCQYMHSA-N 0 1 172.228 -0.116 40 0 ABABMN N[C@@H]1CC[N@H+](CCC(=O)[O-])C1 50241952 169254066 /nfs/dbraw/zinc/25/40/66/169254066.db2.gz BSRVJUZQNQYUAH-ZCFIWIBFSA-N 0 1 158.201 -0.506 40 0 ABABMN N[C@@H]1CC[N@@H+](CCC(=O)[O-])C1 50241952 169254067 /nfs/dbraw/zinc/25/40/67/169254067.db2.gz BSRVJUZQNQYUAH-ZCFIWIBFSA-N 0 1 158.201 -0.506 40 0 ABABMN N[C@@H]1CC[N@H+](CC(=O)[O-])C1 26896538 169255085 /nfs/dbraw/zinc/25/50/85/169255085.db2.gz CVERFTFADAXMTR-RXMQYKEDSA-N 0 1 144.174 -0.896 40 0 in-vitro ABABMN N[C@@H]1CC[N@@H+](CC(=O)[O-])C1 26896538 169255086 /nfs/dbraw/zinc/25/50/86/169255086.db2.gz CVERFTFADAXMTR-RXMQYKEDSA-N 0 1 144.174 -0.896 40 0 in-vitro ABABMN N[C@@H]1CCn2cnnc21 96509898 169256284 /nfs/dbraw/zinc/25/62/84/169256284.db2.gz JGAKZSQDTVJNBB-SCSAIBSYSA-N 0 1 124.147 -0.318 40 0 ABABMN N[C@@H]1NNC(=S)S1 8627995 169259129 /nfs/dbraw/zinc/25/91/29/169259129.db2.gz ASEQTQAOPUGUCS-PVQJCKRUSA-N 0 1 135.217 -0.645 40 0 ABABMN N[C@@H]1Cc2ncccc2NC1=O 35269788 169259843 /nfs/dbraw/zinc/25/98/43/169259843.db2.gz WWPPXDOOKMWVDN-RXMQYKEDSA-N 0 1 163.180 -0.097 40 0 ABABMN [NH3+][C@@]1(C(=O)[O-])C[C@@H]1c1cnc[nH]1 238621724 169261116 /nfs/dbraw/zinc/26/11/16/169261116.db2.gz OHRJAQJEHXXJQL-FBCQKBJTSA-N 0 1 167.168 -0.321 40 0 ABABMN [NH3+][C@@]1(C(=O)[O-])C[C@H]1c1cnc[nH]1 238622032 169261348 /nfs/dbraw/zinc/26/13/48/169261348.db2.gz OHRJAQJEHXXJQL-FFWSUHOLSA-N 0 1 167.168 -0.321 40 0 ABABMN N[C@H](C(=O)[O-])[C@H]1CCC[NH2+]C1 39279009 169261922 /nfs/dbraw/zinc/26/19/22/169261922.db2.gz FHCFEIKJIYXGFM-WDSKDSINSA-N 0 1 158.201 -0.602 40 0 ABABMN N[C@H](C(=O)[O-])[C@@H]1CCC[NH2+]C1 39279010 169262047 /nfs/dbraw/zinc/26/20/47/169262047.db2.gz FHCFEIKJIYXGFM-RITPCOANSA-N 0 1 158.201 -0.602 40 0 ABABMN [NH3+][C@H](C(=O)[O-])C(F)F 6072521 169262165 /nfs/dbraw/zinc/26/21/65/169262165.db2.gz RDWIWGLYYQZMFQ-SFOWXEAESA-N 0 1 125.074 -0.337 40 0 ABABMN [NH3+][C@H](C(=O)[O-])c1ccc(CO)o1 104394660 169262566 /nfs/dbraw/zinc/26/25/66/169262566.db2.gz XOEZQTBIWBNSKY-LURJTMIESA-N 0 1 171.152 -0.144 40 0 ABABMN [NH3+][C@H](C(=O)[O-])c1nnc2n1CCC2 72206965 169263341 /nfs/dbraw/zinc/26/33/41/169263341.db2.gz ACNVHDSLURCKIQ-YFKPBYRVSA-N 0 1 182.183 -0.691 40 0 ABABMN [NH3+][C@H](C(=O)[O-])c1ncc[nH]1 4202350 169263844 /nfs/dbraw/zinc/26/38/44/169263844.db2.gz MRMHPCVGLNDQPR-VKHMYHEASA-N 0 1 141.130 -0.506 40 0 ABABMN N[C@H](CO)C(=O)NCc1ccccc1 39148422 169264973 /nfs/dbraw/zinc/26/49/73/169264973.db2.gz WYCNJBXJCACFCM-SECBINFHSA-N 0 1 194.234 -0.378 40 0 in-vitro ABABMN [NH3+][C@H](CCc1cnc[nH]1)C(=O)[O-] 6694500 169265229 /nfs/dbraw/zinc/26/52/29/169265229.db2.gz MSECZMWQBBVGEN-ZCFIWIBFSA-N 0 1 169.184 -0.246 40 0 in-vitro ABABMN N[C@H](CC[NH+]1CCCC1)C(=O)[O-] 62439957 169265830 /nfs/dbraw/zinc/26/58/30/169265830.db2.gz KHMINASOVGHESH-SSDOTTSWSA-N 0 1 172.228 -0.116 40 0 ABABMN N[C@H]1CC[N@H+](CCC(=O)[O-])C1 50241953 169274204 /nfs/dbraw/zinc/27/42/04/169274204.db2.gz BSRVJUZQNQYUAH-LURJTMIESA-N 0 1 158.201 -0.506 40 0 ABABMN N[C@H]1CC[N@@H+](CCC(=O)[O-])C1 50241953 169274205 /nfs/dbraw/zinc/27/42/05/169274205.db2.gz BSRVJUZQNQYUAH-LURJTMIESA-N 0 1 158.201 -0.506 40 0 ABABMN N[C@H]1CC[N@H+](CC(=O)[O-])C1 95627603 169275022 /nfs/dbraw/zinc/27/50/22/169275022.db2.gz CVERFTFADAXMTR-YFKPBYRVSA-N 0 1 144.174 -0.896 40 0 in-vitro ABABMN N[C@H]1CC[N@@H+](CC(=O)[O-])C1 95627603 169275023 /nfs/dbraw/zinc/27/50/23/169275023.db2.gz CVERFTFADAXMTR-YFKPBYRVSA-N 0 1 144.174 -0.896 40 0 in-vitro ABABMN N[C@H]1CCn2cnnc21 96509897 169276820 /nfs/dbraw/zinc/27/68/20/169276820.db2.gz JGAKZSQDTVJNBB-BYPYZUCNSA-N 0 1 124.147 -0.318 40 0 ABABMN N[C@H]1NNC(=S)S1 5084905 169278955 /nfs/dbraw/zinc/27/89/55/169278955.db2.gz ASEQTQAOPUGUCS-SFOWXEAESA-N 0 1 135.217 -0.645 40 0 ABABMN N[C@H]1Cc2ncccc2NC1=O 35269787 169279510 /nfs/dbraw/zinc/27/95/10/169279510.db2.gz WWPPXDOOKMWVDN-YFKPBYRVSA-N 0 1 163.180 -0.097 40 0 ABABMN [NH3+][C@]1(C(=O)[O-])C[C@@H]1c1cnc[nH]1 238597420 169280328 /nfs/dbraw/zinc/28/03/28/169280328.db2.gz OHRJAQJEHXXJQL-CLZZGJSISA-N 0 1 167.168 -0.321 40 0 ABABMN N[C@]1(C(=O)[O-])CC[C@H]2C[NH2+]C[C@H]21 68577170 169280378 /nfs/dbraw/zinc/28/03/78/169280378.db2.gz AXABVGLQGMMAPP-SHYZEUOFSA-N 0 1 170.212 -0.602 40 0 ABABMN [NH3+][C@]1(C(=O)[O-])C[C@H]1c1cnc[nH]1 238597798 169280491 /nfs/dbraw/zinc/28/04/91/169280491.db2.gz OHRJAQJEHXXJQL-MHTLYPKNSA-N 0 1 167.168 -0.321 40 0 ABABMN N[C@]1(C(=O)[O-])CC[C@H]2C[NH2+]C[C@@H]21 68577165 169280593 /nfs/dbraw/zinc/28/05/93/169280593.db2.gz AXABVGLQGMMAPP-VMHSAVOQSA-N 0 1 170.212 -0.602 40 0 ABABMN N[C@]1(C(=O)[O-])CCC[C@@H]2C[NH2+]C[C@@H]21 101422023 169280655 /nfs/dbraw/zinc/28/06/55/169280655.db2.gz OWEAWQOUDHJGHM-BKPPORCPSA-N 0 1 184.239 -0.212 40 0 ABABMN N[C@]1(C(=O)[O-])CCC[C@H]2C[NH2+]C[C@@H]21 101422020 169281063 /nfs/dbraw/zinc/28/10/63/169281063.db2.gz OWEAWQOUDHJGHM-ACLDMZEESA-N 0 1 184.239 -0.212 40 0 ABABMN N[C@]1(C(=O)[O-])CC[C@@H]2C[NH2+]C[C@@H]21 101421999 169281842 /nfs/dbraw/zinc/28/18/42/169281842.db2.gz AXABVGLQGMMAPP-GKROBHDKSA-N 0 1 170.212 -0.602 40 0 ABABMN Nc1cc(=O)c2c[nH]nc2[nH]1 6494936 169284665 /nfs/dbraw/zinc/28/46/65/169284665.db2.gz MADNRKRZTGMYKP-UHFFFAOYSA-N 0 1 150.141 -0.167 40 0 ABABMN Nc1cc(F)[nH]c(=O)n1 967447 169286538 /nfs/dbraw/zinc/28/65/38/169286538.db2.gz KFYFUDYZSBIDHZ-UHFFFAOYSA-N 0 1 129.094 -0.509 40 0 ABABMN Nc1cc(=O)c2n[nH]nc2[nH]1 1704740 169287771 /nfs/dbraw/zinc/28/77/71/169287771.db2.gz IMDJDHHUQPQHNS-UHFFFAOYSA-N 0 1 151.129 -0.359 40 0 ABABMN Nc1cc2nn[nH]c2cn1 18551816 169289097 /nfs/dbraw/zinc/28/90/97/169289097.db2.gz XGKXUIWCZRRIFU-UHFFFAOYSA-N 0 1 135.130 -0.065 40 0 ABABMN Nc1ccc(S(N)(=O)=O)c(O)c1 5933026 169294107 /nfs/dbraw/zinc/29/41/07/169294107.db2.gz QPFIHCDWQOSNCR-UHFFFAOYSA-N 0 1 188.208 -0.378 40 0 ABABMN Nc1cc[nH+]nc1C(=O)[O-] 19854095 169300383 /nfs/dbraw/zinc/30/03/83/169300383.db2.gz IYLFGIFKHIUQSL-UHFFFAOYSA-N 0 1 139.114 -0.243 40 0 in-vitro ABABMN Nc1nc(C=O)c(Cl)c(=O)[nH]1 225735586 169304561 /nfs/dbraw/zinc/30/45/61/169304561.db2.gz VVOPOHWKBLVUAG-UHFFFAOYSA-N 0 1 173.559 -0.182 40 0 ABABMN Nc1nc2c(c(=O)[nH]1)CCCN2 17324969 169306876 /nfs/dbraw/zinc/30/68/76/169306876.db2.gz PRQFDDYAWVNJMM-UHFFFAOYSA-N 0 1 166.184 -0.290 40 0 ABABMN Nc1nc2c([nH]1)NON2 40174019 169307042 /nfs/dbraw/zinc/30/70/42/169307042.db2.gz XZLIUHPDEAEHDL-UHFFFAOYSA-N 0 1 127.107 -0.324 40 0 ABABMN Nc1nc2c(N)ncnc2[nH]1 4367295 169307395 /nfs/dbraw/zinc/30/73/95/169307395.db2.gz PFUVOLUPRFCPMN-UHFFFAOYSA-N 0 1 150.145 -0.483 40 0 in-vitro ABABMN Nc1nn2c(N)nnc2[nH]1 19798285 169307711 /nfs/dbraw/zinc/30/77/11/169307711.db2.gz IVKALSRVPPOGQU-REOHCLBHSA-N 0 1 139.122 -0.628 40 0 ABABMN Nc1nn2c(N)nnc2[nH]1 19798284 169307760 /nfs/dbraw/zinc/30/77/60/169307760.db2.gz IVKALSRVPPOGQU-UWTATZPHSA-N 0 1 139.122 -0.628 40 0 ABABMN Nc1[nH]c(CC(=O)[O-])c[nH+]1 2244234 169307932 /nfs/dbraw/zinc/30/79/32/169307932.db2.gz KDDUTQUVRGNVGU-UHFFFAOYSA-N 0 1 141.130 -0.381 40 0 ABABMN Nc1[nH]c[nH+]c1C(=O)[O-] 2580801 169308082 /nfs/dbraw/zinc/30/80/82/169308082.db2.gz PWCLNQLPYQVWAB-UHFFFAOYSA-N 0 1 127.103 -0.310 40 0 in-vitro ABABMN Nc1nc2no[nH]c-2nc1=O 3163100 169308386 /nfs/dbraw/zinc/30/83/86/169308386.db2.gz BYJOGNRQRPUFML-UHFFFAOYSA-N 0 1 153.101 -0.699 40 0 ABABMN Nc1ncc2nc(N)[nH]c2n1 16991579 169308933 /nfs/dbraw/zinc/30/89/33/169308933.db2.gz VKKXEIQIGGPMHT-UHFFFAOYSA-N 0 1 150.145 -0.483 40 0 ABABMN Nc1nccc2nn[nH]c12 31719250 169309364 /nfs/dbraw/zinc/30/93/64/169309364.db2.gz WIBMRIKMUDTAIE-UHFFFAOYSA-N 0 1 135.130 -0.065 40 0 ABABMN Nc1nccnc1[C@H]1CNCCO1 257239543 169309504 /nfs/dbraw/zinc/30/95/04/169309504.db2.gz HPUDLRIOWIBRPH-ZCFIWIBFSA-N 0 1 180.211 -0.280 40 0 ABABMN Nc1nccnc1[C@@H]1CNCCO1 257239542 169310176 /nfs/dbraw/zinc/31/01/76/169310176.db2.gz HPUDLRIOWIBRPH-LURJTMIESA-N 0 1 180.211 -0.280 40 0 ABABMN O=C(CNCCO)c1ccc[nH]1 79436461 169320194 /nfs/dbraw/zinc/32/01/94/169320194.db2.gz HYLKDKRHMBLPMN-UHFFFAOYSA-N 0 1 168.196 -0.221 40 0 ABABMN O=C(NC1CC1)N1CCNCC1 41168258 169325717 /nfs/dbraw/zinc/32/57/17/169325717.db2.gz CHVZTXZPZRCKOG-UHFFFAOYSA-N 0 1 169.228 -0.236 40 0 ABABMN O=C(NC1CC1)[C@@H]1CNCCO1 43707392 169325949 /nfs/dbraw/zinc/32/59/49/169325949.db2.gz BSYDQCZQNCUDLN-ZETCQYMHSA-N 0 1 170.212 -0.747 40 0 ABABMN O=C(NC1CC1)[C@H]1CNCCO1 43707393 169326088 /nfs/dbraw/zinc/32/60/88/169326088.db2.gz BSYDQCZQNCUDLN-SSDOTTSWSA-N 0 1 170.212 -0.747 40 0 ABABMN O=C([O-])/C=C/C[NH+]1CCOCC1 49934299 169334443 /nfs/dbraw/zinc/33/44/43/169334443.db2.gz LQFDQJDIWFMWHN-OWOJBTEDSA-N 0 1 171.196 -0.041 40 0 in-vitro ABABMN O=C([O-])C1C[NH+](C2COC2)C1 84253989 169336485 /nfs/dbraw/zinc/33/64/85/169336485.db2.gz QBWMTGRBGNNUIS-UHFFFAOYSA-N 0 1 157.169 -0.598 40 0 ABABMN O=C([O-])C[N@@H+]1CCCC[C@H]1CO 48857967 169339837 /nfs/dbraw/zinc/33/98/37/169339837.db2.gz RSPRETOHSPZQBB-ZETCQYMHSA-N 0 1 173.212 -0.082 40 0 ABABMN O=C([O-])C[N@@H+]1CCCC[C@@H]1CO 48857970 169339892 /nfs/dbraw/zinc/33/98/92/169339892.db2.gz RSPRETOHSPZQBB-SSDOTTSWSA-N 0 1 173.212 -0.082 40 0 ABABMN O=C([O-])CN1CC[N@H+]2CCC[C@@H]2C1 39321254 169339996 /nfs/dbraw/zinc/33/99/96/169339996.db2.gz ZTPVZLFDQSPFEF-MRVPVSSYSA-N 0 1 184.239 -0.149 40 0 ABABMN O=C([O-])C[N@@H+]1CCN2CCC[C@@H]2C1 39321254 169339997 /nfs/dbraw/zinc/33/99/97/169339997.db2.gz ZTPVZLFDQSPFEF-MRVPVSSYSA-N 0 1 184.239 -0.149 40 0 ABABMN O=C([O-])C[N@H+]1CCN2CCC[C@@H]2C1 39321254 169339998 /nfs/dbraw/zinc/33/99/98/169339998.db2.gz ZTPVZLFDQSPFEF-MRVPVSSYSA-N 0 1 184.239 -0.149 40 0 ABABMN O=C([O-])C[N@@H+]1CCC[C@@H](CO)C1 35151522 169340167 /nfs/dbraw/zinc/34/01/67/169340167.db2.gz SCJFHBAVMNSXQK-SSDOTTSWSA-N 0 1 173.212 -0.225 40 0 ABABMN O=C([O-])CN1CC[N@H+]2CCC[C@H]2C1 39321256 169340236 /nfs/dbraw/zinc/34/02/36/169340236.db2.gz ZTPVZLFDQSPFEF-QMMMGPOBSA-N 0 1 184.239 -0.149 40 0 ABABMN O=C([O-])C[N@@H+]1CCN2CCC[C@H]2C1 39321256 169340237 /nfs/dbraw/zinc/34/02/37/169340237.db2.gz ZTPVZLFDQSPFEF-QMMMGPOBSA-N 0 1 184.239 -0.149 40 0 ABABMN O=C([O-])C[N@H+]1CCN2CCC[C@H]2C1 39321256 169340238 /nfs/dbraw/zinc/34/02/38/169340238.db2.gz ZTPVZLFDQSPFEF-QMMMGPOBSA-N 0 1 184.239 -0.149 40 0 ABABMN O=C([O-])C[N@@H+]1CCC[C@H](CO)C1 35151520 169340412 /nfs/dbraw/zinc/34/04/12/169340412.db2.gz SCJFHBAVMNSXQK-ZETCQYMHSA-N 0 1 173.212 -0.225 40 0 ABABMN O=C([O-])C[N@@H+]1CC[C@@H](CO)C1 51887248 169340419 /nfs/dbraw/zinc/34/04/19/169340419.db2.gz QOHFBEHMAAMNHA-ZCFIWIBFSA-N 0 1 159.185 -0.615 40 0 ABABMN O=C([O-])C[N@@H+]1CC[C@H](CO)C1 51887249 169340602 /nfs/dbraw/zinc/34/06/02/169340602.db2.gz QOHFBEHMAAMNHA-LURJTMIESA-N 0 1 159.185 -0.615 40 0 ABABMN O=C([O-])C[NH2+]CC(=O)c1ccc[nH]1 79421891 169341093 /nfs/dbraw/zinc/34/10/93/169341093.db2.gz KFXCQCDZOGWAFT-UHFFFAOYSA-N 0 1 182.179 -0.128 40 0 ABABMN O=C([O-])[C@@H]1[NH2+]CCCC1=O 40448388 169349862 /nfs/dbraw/zinc/34/98/62/169349862.db2.gz GIDRSBPYWDYFFX-RXMQYKEDSA-N 0 1 143.142 -0.608 40 0 ABABMN O=C([O-])[C@H]1[NH2+]CCCC1=O 40448389 169354752 /nfs/dbraw/zinc/35/47/52/169354752.db2.gz GIDRSBPYWDYFFX-YFKPBYRVSA-N 0 1 143.142 -0.608 40 0 ABABMN O=C([O-])c1cn2c(n1)C[NH2+]CC2 66322811 169360000 /nfs/dbraw/zinc/36/00/00/169360000.db2.gz MMOJRJGERMVGKS-UHFFFAOYSA-N 0 1 167.168 -0.316 40 0 in-vitro ABABMN O=C(S)C(=O)Cc1c[nH]nn1 4879756 169361811 /nfs/dbraw/zinc/36/18/11/169361811.db2.gz QVTNHMFFPNMHHT-UHFFFAOYSA-N 0 1 171.181 -0.627 40 0 ABABMN O=C(c1cc[nH]n1)N1CCNCC1 59926741 169363013 /nfs/dbraw/zinc/36/30/13/169363013.db2.gz KMDHKFWEYSQNFR-UHFFFAOYSA-N 0 1 180.211 -0.545 40 0 ABABMN O=C1CNCCCN1CCF 218359546 169378298 /nfs/dbraw/zinc/37/82/98/169378298.db2.gz PZSLKYQQHLROAZ-UHFFFAOYSA-N 0 1 160.192 -0.222 40 0 ABABMN O=C1CN[C@H]2C[C@@H]12 212085201 169378793 /nfs/dbraw/zinc/37/87/93/169378793.db2.gz WOWOZIKKNISHGM-DMTCNVIQSA-N 0 1 97.117 -0.453 40 0 ABABMN O=C1CN[C@@H]2C[C@H]12 104700631 169378807 /nfs/dbraw/zinc/37/88/07/169378807.db2.gz WOWOZIKKNISHGM-IUYQGCFVSA-N 0 1 97.117 -0.453 40 0 ABABMN O=C1C[C@@H](CN2CCOCC2)CN1 225523088 169380704 /nfs/dbraw/zinc/38/07/04/169380704.db2.gz POGMMUHFHIRKQM-MRVPVSSYSA-N 0 1 184.239 -0.545 40 0 ABABMN O=C1C[C@H](CN2CCOCC2)CN1 225523118 169382516 /nfs/dbraw/zinc/38/25/16/169382516.db2.gz POGMMUHFHIRKQM-QMMMGPOBSA-N 0 1 184.239 -0.545 40 0 ABABMN O=C1NC(=O)C(=C2CCOC2=O)N1 16153081 169383741 /nfs/dbraw/zinc/38/37/41/169383741.db2.gz MBAHDQHEBHYEAF-ONEGZZNKSA-N 0 1 182.135 -0.133 40 0 ABABMN O=C1NC(=O)/C(=C\CCCO)N1 4429950 169384368 /nfs/dbraw/zinc/38/43/68/169384368.db2.gz BYLSYHLFNZKGQV-HWKANZROSA-N 0 1 170.168 -0.518 40 0 ABABMN O=C1NC(=O)/C(=C2\CCOC2=O)N1 103049782 169384428 /nfs/dbraw/zinc/38/44/28/169384428.db2.gz MBAHDQHEBHYEAF-ARJAWSKDSA-N 0 1 182.135 -0.973 40 0 ABABMN O=C1NC(=O)/C(=C/CCCO)N1 104334641 169384444 /nfs/dbraw/zinc/38/44/44/169384444.db2.gz BYLSYHLFNZKGQV-HYXAFXHYSA-N 0 1 170.168 -0.518 40 0 ABABMN O=S(=O)(NC1CC1)c1ncc[nH]1 91361867 169410779 /nfs/dbraw/zinc/41/07/79/169410779.db2.gz SGRQEEGBZWLTAK-UHFFFAOYSA-N 0 1 187.224 -0.150 40 0 ABABMN OC1CN(C2CCOCC2)C1 68958179 169422191 /nfs/dbraw/zinc/42/21/91/169422191.db2.gz OFWFOZYUHRWJCZ-UHFFFAOYSA-N 0 1 157.213 -0.158 40 0 ABABMN C/C=C/C(=O)N1CCNCC1 1720096 171002278 /nfs/dbraw/zinc/00/22/78/171002278.db2.gz GIBJEDDGVTYTNP-NSCUHMNNSA-N 0 1 154.213 -0.006 40 0 ABABMN NC(=S)N1CCNCC1 2528758 171006581 /nfs/dbraw/zinc/00/65/81/171006581.db2.gz PVIJLUXKGBJNNI-UHFFFAOYSA-N 0 1 145.231 -0.865 40 0 ABABMN NC(=O)c1nnsc1NN=O 5836055 171017966 /nfs/dbraw/zinc/01/79/66/171017966.db2.gz LXFPHEAQSCQHKE-UHFFFAOYSA-N 0 1 173.157 -0.270 40 0 ABABMN O=c1c2n[nH]nc2nc2[nH]cnn12 6565549 171020783 /nfs/dbraw/zinc/02/07/83/171020783.db2.gz BNXPOCUTCHHVMP-UHFFFAOYSA-N 0 1 177.127 -0.899 40 0 ABABMN CN(C)c1nc2[nH]ncc2c(=O)[nH]1 8581243 171020924 /nfs/dbraw/zinc/02/09/24/171020924.db2.gz QLCHWMXKQWIKKA-UHFFFAOYSA-N 0 1 179.183 -0.288 40 0 ABABMN NCC(=O)Nc1ncccn1 11957152 171024848 /nfs/dbraw/zinc/02/48/48/171024848.db2.gz YDQVUNSQVYYSGS-UHFFFAOYSA-N 0 1 152.157 -0.626 40 0 ABABMN O=C([O-])[C@@]12CCC[N@H+]1CCC2=O 15021981 171029129 /nfs/dbraw/zinc/02/91/29/171029129.db2.gz RMVOSRFEDNQSHR-QMMMGPOBSA-N 0 1 169.180 -0.122 40 0 ABABMN O=C([O-])[C@]12CCC[N@H+]1CCC2=O 15021983 171029220 /nfs/dbraw/zinc/02/92/20/171029220.db2.gz RMVOSRFEDNQSHR-MRVPVSSYSA-N 0 1 169.180 -0.122 40 0 ABABMN NC(=O)c1n[nH]c(=S)[nH]c1=O 16939458 171031018 /nfs/dbraw/zinc/03/10/18/171031018.db2.gz LBLWADNJAPKIQI-UHFFFAOYSA-N 0 1 172.169 -0.661 40 0 ABABMN COC(=O)[C@H]1CN(C)CCN1 33359057 171050728 /nfs/dbraw/zinc/05/07/28/171050728.db2.gz IGLUXKFXZQJKBN-ZCFIWIBFSA-N 0 1 158.201 -0.937 40 0 in-vitro ABABMN NCC(F)(F)CC[C@H]([NH3+])C(=O)[O-] 34337620 171054950 /nfs/dbraw/zinc/05/49/50/171054950.db2.gz UMKVHRBXXOWEPJ-BYPYZUCNSA-N 0 1 182.170 -0.228 40 0 ABABMN NC(=O)c1n[nH]c(=S)s1 39328966 171079103 /nfs/dbraw/zinc/07/91/03/171079103.db2.gz VEYZDINYYFEYCZ-UHFFFAOYSA-N 0 1 161.211 -0.074 40 0 ABABMN NCC(=O)N1CCCC(=O)C1 79390757 171080385 /nfs/dbraw/zinc/08/03/85/171080385.db2.gz VHMRGDFZLJGDHZ-UHFFFAOYSA-N 0 1 156.185 -0.863 40 0 ABABMN NCC(=O)N1CCC(=O)CC1 79390760 171121163 /nfs/dbraw/zinc/12/11/63/171121163.db2.gz RQPZYUNUODEWIL-UHFFFAOYSA-N 0 1 156.185 -0.863 40 0 ABABMN OC1(C(F)F)CNC1 82164443 171121369 /nfs/dbraw/zinc/12/13/69/171121369.db2.gz NSDKIAODRQJVBC-UHFFFAOYSA-N 0 1 123.102 -0.414 40 0 ABABMN COC(=O)[C@H]1CC[N@@H+](CC(=O)[O-])C1 91351800 171134422 /nfs/dbraw/zinc/13/44/22/171134422.db2.gz UBOXHZAFNUHWPR-LURJTMIESA-N 0 1 187.195 -0.434 40 0 in-vitro ABABMN COC(=O)[C@@H]1CC[N@@H+](CC(=O)[O-])C1 91351765 171134631 /nfs/dbraw/zinc/13/46/31/171134631.db2.gz UBOXHZAFNUHWPR-ZCFIWIBFSA-N 0 1 187.195 -0.434 40 0 in-vitro ABABMN CC1(C)[C@H](N)CS1(=O)=O 96034594 171140897 /nfs/dbraw/zinc/14/08/97/171140897.db2.gz XUTLWVYZVWXBEY-SCSAIBSYSA-N 0 1 149.215 -0.479 40 0 ABABMN NC(=S)Cc1c[nH]nn1 96527938 171141873 /nfs/dbraw/zinc/14/18/73/171141873.db2.gz CFJXYZWYLWUOHY-UHFFFAOYSA-N 0 1 142.187 -0.367 40 0 ABABMN OC[C@@H]1C[C@@H]1CN1CCOCC1 96509344 171142067 /nfs/dbraw/zinc/14/20/67/171142067.db2.gz DNRKTRMLGHIUJO-BDAKNGLRSA-N 0 1 171.240 -0.053 40 0 ABABMN C/C=C\C(=O)N1CCNCC1 4964146 171159871 /nfs/dbraw/zinc/15/98/71/171159871.db2.gz GIBJEDDGVTYTNP-IHWYPQMZSA-N 0 1 154.213 -0.006 40 0 ABABMN COC(=O)C1=C(O)COCC1 82405773 171171428 /nfs/dbraw/zinc/17/14/28/171171428.db2.gz MWMWCWFQGDBSIR-RXMQYKEDSA-N 0 1 158.153 -0.235 40 0 ABABMN COC(=O)C1=C(O)COCC1 82405774 171171668 /nfs/dbraw/zinc/17/16/68/171171668.db2.gz MWMWCWFQGDBSIR-YFKPBYRVSA-N 0 1 158.153 -0.235 40 0 ABABMN CN1CCC([NH3+])(CC(=O)[O-])CC1 83271957 171180509 /nfs/dbraw/zinc/18/05/09/171180509.db2.gz OWFXDPYBLAZRKX-UHFFFAOYSA-N 0 1 172.228 -0.116 40 0 ABABMN NCC1=NN[C@H]2C=CC=CN12 218888223 171182256 /nfs/dbraw/zinc/18/22/56/171182256.db2.gz VBWUCVWCVRBFOU-ZCFIWIBFSA-N 0 1 150.185 -0.427 40 0 ABABMN NCC1=NN[C@@H]2C=CC=CN12 218888164 171182378 /nfs/dbraw/zinc/18/23/78/171182378.db2.gz VBWUCVWCVRBFOU-LURJTMIESA-N 0 1 150.185 -0.427 40 0 ABABMN O=S1(=O)CC2(CCCCN2)C1 306145934 171191335 /nfs/dbraw/zinc/19/13/35/171191335.db2.gz WKBMDFLIUZXMJB-UHFFFAOYSA-N 0 1 175.253 -0.073 40 0 ABABMN O=[N+]([O-])N1CCNCC1 77311856 171195799 /nfs/dbraw/zinc/19/57/99/171195799.db2.gz KNZVXSFTGQDAPP-UHFFFAOYSA-N 0 1 131.135 -0.917 40 0 in-vitro ABABMN COC(=O)[C@H](N)C1CSC1 215467050 344389234 /nfs/dbraw/zinc/38/92/34/344389234.db2.gz HGQKWMAFYQSIFO-RXMQYKEDSA-N 0 1 161.226 -0.150 40 0 ABABMN CCn1cc(N2C(=O)[C@@H](N)[C@H]2C)cn1 225777369 344486993 /nfs/dbraw/zinc/48/69/93/344486993.db2.gz RNERYOHRBGOIMV-SVRRBLITSA-N 0 1 194.238 -0.035 40 0 ABABMN CO[C@H]1O[C@H](OC)[C@@H](N(C)C)[C@@H]1O 225611895 344483701 /nfs/dbraw/zinc/48/37/01/344483701.db2.gz QKFJSIRVOOTQAE-XAMCCFCMSA-N 0 1 191.227 -0.747 40 0 ABABMN CN1CC[C@H](N2CCC[C@@H](O)C2)C1=O 227187347 344524681 /nfs/dbraw/zinc/52/46/81/344524681.db2.gz JZWRHEBTVACIMP-BDAKNGLRSA-N 0 1 198.266 -0.326 40 0 ABABMN N#[N+]c1nc2c(=O)[nH]c(N)nc2[n-]1 4430591 229146189 /nfs/dbraw/zinc/14/61/89/229146189.db2.gz WUIARHYNCVAGSO-UHFFFAOYSA-O 0 1 178.135 -0.287 40 0 ABABMN NCc1coc(N)n1 108253595 325620136 /nfs/dbraw/zinc/62/01/36/325620136.db2.gz QNESFFXXSAXDFL-UHFFFAOYSA-N 0 1 113.120 -0.285 40 0 ABABMN CC(C)c1c(O)n(C)c(=O)n(C)c1=O 330492 342933224 /nfs/dbraw/zinc/93/32/24/342933224.db2.gz FMMYGZRBEMTTMJ-UHFFFAOYSA-N 0 1 198.222 -0.087 40 0 ABABMN Cc1c(N)nc(=O)[nH]c1F 333479 342934031 /nfs/dbraw/zinc/93/40/31/342934031.db2.gz HDJMGUFFERYJMB-UHFFFAOYSA-N 0 1 143.121 -0.200 40 0 ABABMN Cc1cc(=O)n(-c2nnc(C)n2N)[nH]1 570627 342941130 /nfs/dbraw/zinc/94/11/30/342941130.db2.gz HPKSRMJHQHHHBO-UHFFFAOYSA-N 0 1 194.198 -0.587 40 0 ABABMN C[N@H+]1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@H](O)C2 900474 342942162 /nfs/dbraw/zinc/94/21/62/342942162.db2.gz PHMBVCPLDPDESM-OSMVPFSASA-N 0 1 185.223 -0.085 40 0 ABABMN Cc1c([O-])nc2[nH]cnn2c1=O 1627167 342953033 /nfs/dbraw/zinc/95/30/33/342953033.db2.gz PZEPNSCKUUBRNM-UHFFFAOYSA-N 0 1 166.140 -0.156 40 0 ABABMN CN(C)CC(C[NH+](C)C)C(=O)[O-] 1671167 342956395 /nfs/dbraw/zinc/95/63/95/342956395.db2.gz DYPDGRSXYQQDHC-UHFFFAOYSA-N 0 1 174.244 -0.190 40 0 ABABMN C[N@H+]1C[C@@H](O)C[C@@H]1C(=O)[O-] 1671856 342956448 /nfs/dbraw/zinc/95/64/48/342956448.db2.gz FMIPNAUMSPFTHK-CRCLSJGQSA-N 0 1 145.158 -0.864 40 0 in-vitro ABABMN CN(C)CCNS(C)(=O)=O 1697677 342960027 /nfs/dbraw/zinc/96/00/27/342960027.db2.gz FBNMBSWXAVZBNJ-UHFFFAOYSA-N 0 1 166.246 -0.903 40 0 ABABMN Nc1nc(N2CC2)nc(N2CC2)n1 4566809 342993241 /nfs/dbraw/zinc/99/32/41/342993241.db2.gz VJRRETWWRHKWNW-UHFFFAOYSA-N 0 1 178.199 -0.906 40 0 ABABMN Cc1cc(O)[nH]c(=O)c1C(N)=O 5401602 343002067 /nfs/dbraw/zinc/00/20/67/343002067.db2.gz OTEBTSPEXWSPLD-UHFFFAOYSA-N 0 1 168.152 -0.512 40 0 ABABMN CN1C(=O)N=CC[C@@H]1N 13547225 343036163 /nfs/dbraw/zinc/03/61/63/343036163.db2.gz ZPMYBRJEOPDQEV-SCSAIBSYSA-N 0 1 127.147 -0.560 40 0 ABABMN CN1C(=O)N=CC[C@H]1N 13547227 343036279 /nfs/dbraw/zinc/03/62/79/343036279.db2.gz ZPMYBRJEOPDQEV-BYPYZUCNSA-N 0 1 127.147 -0.560 40 0 ABABMN O=c1[nH]nnc2n[nH]cc12 17025473 343045535 /nfs/dbraw/zinc/04/55/35/343045535.db2.gz VRWYQPYSMDXLKR-UHFFFAOYSA-N 0 1 137.102 -0.547 40 0 ABABMN C[C@H]1CNc2nc(N)[nH]c(=O)c2C1 17121533 343045899 /nfs/dbraw/zinc/04/58/99/343045899.db2.gz ZSIVUAYWPMCITB-SCSAIBSYSA-N 0 1 180.211 -0.044 40 0 ABABMN CN(C)C(=O)[C@@]1(C)CNCCO1 19686424 343058463 /nfs/dbraw/zinc/05/84/63/343058463.db2.gz MBSDLOQGVDSDPL-MRVPVSSYSA-N 0 1 172.228 -0.547 40 0 ABABMN CN(C)C(=O)[C@]1(C)CNCCO1 19686426 343058535 /nfs/dbraw/zinc/05/85/35/343058535.db2.gz MBSDLOQGVDSDPL-QMMMGPOBSA-N 0 1 172.228 -0.547 40 0 ABABMN NCc1n[nH]cc1[N+](=O)[O-] 26254162 343087296 /nfs/dbraw/zinc/08/72/96/343087296.db2.gz CFFGHSMSWCKPLD-UHFFFAOYSA-N 0 1 142.118 -0.223 40 0 ABABMN C[C@H](O)C[N@H+]1CCC[C@H]1C(=O)[O-] 26898495 343090798 /nfs/dbraw/zinc/09/07/98/343090798.db2.gz IFGBELRACZZBOX-BQBZGAKWSA-N 0 1 173.212 -0.084 40 0 ABABMN CN(C)Cc1[nH]c(=O)[nH]c(=O)c1O 31669902 343093681 /nfs/dbraw/zinc/09/36/81/343093681.db2.gz VDRAPYOIEOAAAO-UHFFFAOYSA-N 0 1 185.183 -0.757 40 0 ABABMN CN1CN(C)c2c1nc(N)[nH]c2=O 33604974 343105532 /nfs/dbraw/zinc/10/55/32/343105532.db2.gz KKQKBURHSNOSCZ-UHFFFAOYSA-N 0 1 181.199 -0.804 40 0 ABABMN C[C@](N)(C(N)=O)c1ccncc1 37460114 343168664 /nfs/dbraw/zinc/16/86/64/343168664.db2.gz MIIOBQPPPPSWSV-MRVPVSSYSA-N 0 1 165.196 -0.259 40 0 ABABMN CN1CC[C@@H](C[NH2+]CC(=O)[O-])C1 37655408 343172706 /nfs/dbraw/zinc/17/27/06/343172706.db2.gz OKRUVGJHLNDFAK-ZETCQYMHSA-N 0 1 172.228 -0.388 40 0 ABABMN CN1CC[C@H](C[NH2+]CC(=O)[O-])C1 37655407 343172713 /nfs/dbraw/zinc/17/27/13/343172713.db2.gz OKRUVGJHLNDFAK-SSDOTTSWSA-N 0 1 172.228 -0.388 40 0 ABABMN Cc1n[nH]c(=S)c(=O)n1N 39060121 343195069 /nfs/dbraw/zinc/19/50/69/343195069.db2.gz SYMXRPWICZMFSF-UHFFFAOYSA-N 0 1 158.186 -0.677 40 0 ABABMN C[C@H]1N=C(CN)OC1=O 39072702 343196207 /nfs/dbraw/zinc/19/62/07/343196207.db2.gz YDGZPLVFUOBXAB-GSVOUGTGSA-N 0 1 128.131 -0.711 40 0 ABABMN Cc1nnc2c(n1)CCNC2 39090843 343198063 /nfs/dbraw/zinc/19/80/63/343198063.db2.gz IXYBULKVUVWGTM-UHFFFAOYSA-N 0 1 150.185 -0.174 40 0 ABABMN C[N@H+]1CC[C@@H](O)[C@H](C(=O)[O-])C1 42383563 343241092 /nfs/dbraw/zinc/24/10/92/343241092.db2.gz MHUFHLAYWGDGHK-PHDIDXHHSA-N 0 1 159.185 -0.616 40 0 ABABMN C[C@]1(C2CC2)NCCNC1=O 45951741 343272732 /nfs/dbraw/zinc/27/27/32/343272732.db2.gz HQLJLNAGDKRQEZ-MRVPVSSYSA-N 0 1 154.213 -0.126 40 0 ABABMN CCCC1=NNC(N)=NN1 49474203 343275487 /nfs/dbraw/zinc/27/54/87/343275487.db2.gz AKSFXVOATCCRRF-UHFFFAOYSA-N 0 1 141.178 -0.478 40 0 ABABMN C[NH+](C)CC[P@](=O)([O-])O 56871181 343336152 /nfs/dbraw/zinc/33/61/52/343336152.db2.gz QVUUJUCAEDDQDR-UHFFFAOYSA-N 0 1 153.118 -0.274 40 0 biogenic,in-vitro ABABMN C[C@H]1C[C@](N)(C(=O)[O-])CC[N@@H+]1C 57354472 343337080 /nfs/dbraw/zinc/33/70/80/343337080.db2.gz GBOVAVZIPQCGAV-XPUUQOCRSA-N 0 1 172.228 -0.117 40 0 ABABMN C[C@H]1C[C@](N)(C(=O)[O-])CC[N@H+]1C 57354472 343337082 /nfs/dbraw/zinc/33/70/82/343337082.db2.gz GBOVAVZIPQCGAV-XPUUQOCRSA-N 0 1 172.228 -0.117 40 0 ABABMN CO[C@H]1O[C@@H](OC)[C@H](O)[C@H]1N(C)C 59991022 343349514 /nfs/dbraw/zinc/34/95/14/343349514.db2.gz QKFJSIRVOOTQAE-OOJXKGFFSA-N 0 1 191.227 -0.747 40 0 ABABMN CO[C@H]1O[C@@H](OC)[C@H](O)[C@@H]1N(C)C 59991023 343349705 /nfs/dbraw/zinc/34/97/05/343349705.db2.gz QKFJSIRVOOTQAE-FKSUSPILSA-N 0 1 191.227 -0.747 40 0 ABABMN C[C@H]([NH3+])C(=O)N(C)[C@H]1CC[N@@H+](C)C1 60283653 343352713 /nfs/dbraw/zinc/35/27/13/343352713.db2.gz SQAMIQQJFPEIAE-YUMQZZPRSA-N 0 1 185.271 -0.504 40 0 ABABMN C[C@H]([NH3+])C(=O)N(C)[C@@H]1CC[N@@H+](C)C1 60283651 343352829 /nfs/dbraw/zinc/35/28/29/343352829.db2.gz SQAMIQQJFPEIAE-JGVFFNPUSA-N 0 1 185.271 -0.504 40 0 ABABMN Cc1nc(CCN2CCOCC2)n[nH]1 62719513 343378441 /nfs/dbraw/zinc/37/84/41/343378441.db2.gz LCLGLUJKGNUDSP-UHFFFAOYSA-N 0 1 196.254 -0.012 40 0 ABABMN Cc1nnc(CCN2CCOCC2)[nH]1 62719513 343378443 /nfs/dbraw/zinc/37/84/43/343378443.db2.gz LCLGLUJKGNUDSP-UHFFFAOYSA-N 0 1 196.254 -0.012 40 0 ABABMN CN1CC[C@@H](N2CCC[C@H](O)C2)C1=O 70583919 343496395 /nfs/dbraw/zinc/49/63/95/343496395.db2.gz JZWRHEBTVACIMP-DTWKUNHWSA-N 0 1 198.266 -0.326 40 0 ABABMN OC1CN([C@H]2CCCC[C@@H]2O)C1 70841197 343537104 /nfs/dbraw/zinc/53/71/04/343537104.db2.gz WCAJANKRFYRKFV-IUCAKERBSA-N 0 1 171.240 -0.034 40 0 ABABMN OC1CN([C@H]2CCCC[C@H]2O)C1 70841199 343537237 /nfs/dbraw/zinc/53/72/37/343537237.db2.gz WCAJANKRFYRKFV-DTWKUNHWSA-N 0 1 171.240 -0.034 40 0 ABABMN OC1CN([C@@H]2CCCC[C@@H]2O)C1 70841185 343537424 /nfs/dbraw/zinc/53/74/24/343537424.db2.gz WCAJANKRFYRKFV-BDAKNGLRSA-N 0 1 171.240 -0.034 40 0 ABABMN OC1CN([C@@H]2CCCC[C@H]2O)C1 70841191 343537487 /nfs/dbraw/zinc/53/74/87/343537487.db2.gz WCAJANKRFYRKFV-RKDXNWHRSA-N 0 1 171.240 -0.034 40 0 ABABMN C[N@H+]1CCO[C@](C)(C(=O)[O-])C1 72344112 343569946 /nfs/dbraw/zinc/56/99/46/343569946.db2.gz URSUNMFDOGGAQG-ZETCQYMHSA-N 0 1 159.185 -0.208 40 0 ABABMN CN1CC[C@H]([N@@H+](C)CC(=O)[O-])C1 74310110 343572115 /nfs/dbraw/zinc/57/21/15/343572115.db2.gz LIURLGNVDSYFFF-ZETCQYMHSA-N 0 1 172.228 -0.293 40 0 ABABMN CN1CC[C@@H]([N@@H+](C)CC(=O)[O-])C1 74310112 343572159 /nfs/dbraw/zinc/57/21/59/343572159.db2.gz LIURLGNVDSYFFF-SSDOTTSWSA-N 0 1 172.228 -0.293 40 0 ABABMN C[N@H+]1CC[C@H](OCCO)C1 79390575 343586847 /nfs/dbraw/zinc/58/68/47/343586847.db2.gz ZBOSCNBSDOAWNN-ZETCQYMHSA-N 0 1 145.202 -0.301 40 0 ABABMN C[N@H+]1CC[C@@H](OCCO)C1 79390577 343587043 /nfs/dbraw/zinc/58/70/43/343587043.db2.gz ZBOSCNBSDOAWNN-SSDOTTSWSA-N 0 1 145.202 -0.301 40 0 ABABMN CN(C)C(=O)Cc1cn[nH]n1 79253452 343587083 /nfs/dbraw/zinc/58/70/83/343587083.db2.gz NSWWQMNZTIWHHJ-UHFFFAOYSA-N 0 1 154.173 -0.565 40 0 ABABMN CN(C)C[C@H]1CC[N@H+](CC(=O)[O-])C1 79419694 343588345 /nfs/dbraw/zinc/58/83/45/343588345.db2.gz LUZYJZCHCAQJMX-MRVPVSSYSA-N 0 1 186.255 -0.046 40 0 ABABMN CN(C)C[C@H]1CC[N@@H+](CC(=O)[O-])C1 79419694 343588347 /nfs/dbraw/zinc/58/83/47/343588347.db2.gz LUZYJZCHCAQJMX-MRVPVSSYSA-N 0 1 186.255 -0.046 40 0 ABABMN C[C@H]1CN(C)CC[N@H+]1CC(=O)[O-] 79420115 343588405 /nfs/dbraw/zinc/58/84/05/343588405.db2.gz ZOCVISNJIFNHCC-ZETCQYMHSA-N 0 1 172.228 -0.293 40 0 ABABMN CN(C)C[C@@H]1CC[N@H+](CC(=O)[O-])C1 79419690 343588575 /nfs/dbraw/zinc/58/85/75/343588575.db2.gz LUZYJZCHCAQJMX-QMMMGPOBSA-N 0 1 186.255 -0.046 40 0 ABABMN CN(C)C[C@@H]1CC[N@@H+](CC(=O)[O-])C1 79419690 343588576 /nfs/dbraw/zinc/58/85/76/343588576.db2.gz LUZYJZCHCAQJMX-QMMMGPOBSA-N 0 1 186.255 -0.046 40 0 ABABMN C[C@H]1C[N@@H+](CC(=O)[O-])CCN1C 79420111 343588611 /nfs/dbraw/zinc/58/86/11/343588611.db2.gz RFDYIBOSTSTLDP-ZETCQYMHSA-N 0 1 172.228 -0.293 40 0 ABABMN CN(CC(=O)c1ccco1)C(=O)CN 79436140 343589077 /nfs/dbraw/zinc/58/90/77/343589077.db2.gz AOQKHQGIUMZSIG-UHFFFAOYSA-N 0 1 196.206 -0.121 40 0 ABABMN CNCC(=O)c1cnccn1 79438471 343589157 /nfs/dbraw/zinc/58/91/57/343589157.db2.gz OMMGIVPKGYCMTA-UHFFFAOYSA-N 0 1 151.169 -0.121 40 0 ABABMN CN(CC(=O)c1ccc[nH]1)C(=O)CN 79436505 343589390 /nfs/dbraw/zinc/58/93/90/343589390.db2.gz ZLFVPJAURWPNOJ-UHFFFAOYSA-N 0 1 195.222 -0.386 40 0 ABABMN NN[C@@H]1C[N@H+]2CC[C@H]1C2 82095285 343595463 /nfs/dbraw/zinc/59/54/63/343595463.db2.gz FFJVWIDKXRVVRM-NTSWFWBYSA-N 0 1 127.191 -0.846 40 0 ABABMN NN[C@@H]1CN2CC[C@H]1C2 82095285 343595464 /nfs/dbraw/zinc/59/54/64/343595464.db2.gz FFJVWIDKXRVVRM-NTSWFWBYSA-N 0 1 127.191 -0.846 40 0 ABABMN C[C@H]1Cc2c(nc(N)[nH]c2=O)N1 82403067 343601220 /nfs/dbraw/zinc/60/12/20/343601220.db2.gz OPZWIQLOILWXTN-VKHMYHEASA-N 0 1 166.184 -0.291 40 0 ABABMN C[C@H](N)C(=O)c1cnn(C)c1 82407416 343602268 /nfs/dbraw/zinc/60/22/68/343602268.db2.gz RIAUFQAZCJBACO-YFKPBYRVSA-N 0 1 153.185 -0.050 40 0 ABABMN CN1CC[C@H](C[N@H+](C)CC(=O)[O-])C1 82420164 343603628 /nfs/dbraw/zinc/60/36/28/343603628.db2.gz QVYFSHBBBDYCOA-QMMMGPOBSA-N 0 1 186.255 -0.046 40 0 ABABMN CN1CC[C@H](C[N@@H+](C)CC(=O)[O-])C1 82420164 343603630 /nfs/dbraw/zinc/60/36/30/343603630.db2.gz QVYFSHBBBDYCOA-QMMMGPOBSA-N 0 1 186.255 -0.046 40 0 ABABMN CN1CC[C@@H](C[N@H+](C)CC(=O)[O-])C1 82420166 343603784 /nfs/dbraw/zinc/60/37/84/343603784.db2.gz QVYFSHBBBDYCOA-MRVPVSSYSA-N 0 1 186.255 -0.046 40 0 ABABMN N[C@@]1(C(=O)[O-])C[N@@H+]2CC[C@@H]1C2 82845077 343613253 /nfs/dbraw/zinc/61/32/53/343613253.db2.gz OYVBAHKOKYSTFZ-VDTYLAMSSA-N 0 1 156.185 -0.896 40 0 ABABMN N[C@@]1(C(=O)[O-])C[N@H+]2CC[C@@H]1C2 82845077 343613255 /nfs/dbraw/zinc/61/32/55/343613255.db2.gz OYVBAHKOKYSTFZ-VDTYLAMSSA-N 0 1 156.185 -0.896 40 0 ABABMN Nc1n[nH]c(N2CCC(O)CC2)n1 83141968 343617393 /nfs/dbraw/zinc/61/73/93/343617393.db2.gz JBJQIEOXODJZLJ-UHFFFAOYSA-N 0 1 183.215 -0.652 40 0 ABABMN Nc1n[nH]c(N2CCC[C@H](O)C2)n1 85420224 343644134 /nfs/dbraw/zinc/64/41/34/343644134.db2.gz CNXKFVXJZCPUNF-YFKPBYRVSA-N 0 1 183.215 -0.652 40 0 ABABMN C[NH2+]CC(F)(F)C(=O)[O-] 90505789 343676270 /nfs/dbraw/zinc/67/62/70/343676270.db2.gz IXLWKIRZYZPTLF-UHFFFAOYSA-N 0 1 139.101 -0.074 40 0 ABABMN C[C@H]([NH3+])C[P@](=O)([O-])O 90770000 343677032 /nfs/dbraw/zinc/67/70/32/343677032.db2.gz VJKULOSOYPRBSS-VKHMYHEASA-N 0 1 139.091 -0.489 40 0 ABABMN CN(C)C(=O)[C@H]1CCCN1C[C@@H]1CO1 95097827 343681690 /nfs/dbraw/zinc/68/16/90/343681690.db2.gz PPTYKBQNJFRSPC-RKDXNWHRSA-N 0 1 198.266 -0.062 40 0 ABABMN CN(C)C(=O)[C@@H]1CCCN1C[C@@H]1CO1 95097826 343681724 /nfs/dbraw/zinc/68/17/24/343681724.db2.gz PPTYKBQNJFRSPC-BDAKNGLRSA-N 0 1 198.266 -0.062 40 0 ABABMN C[NH2+]C1CCN(CC(=O)[O-])CC1 95936368 343691723 /nfs/dbraw/zinc/69/17/23/343691723.db2.gz GWSABIMDHYNTJQ-UHFFFAOYSA-N 0 1 172.228 -0.245 40 0 ABABMN Cc1nnc2c(n1)CNCC2 96028482 343692911 /nfs/dbraw/zinc/69/29/11/343692911.db2.gz FYXQSIPUAKUMHX-UHFFFAOYSA-N 0 1 150.185 -0.174 40 0 ABABMN CN(C)Cc1nnc2n1CCCNC2 96100421 343695137 /nfs/dbraw/zinc/69/51/37/343695137.db2.gz KPCWAGDCBZEWAN-UHFFFAOYSA-N 0 1 195.270 -0.167 40 0 ABABMN C[N@H+]1CC[C@H](n2cc(C(=O)[O-])nn2)C1 96516303 343697854 /nfs/dbraw/zinc/69/78/54/343697854.db2.gz GICOOWGEVZMJIP-LURJTMIESA-N 0 1 196.210 -0.147 40 0 ABABMN C[N@H+]1CC[C@@H](n2cc(C(=O)[O-])nn2)C1 96516304 343697904 /nfs/dbraw/zinc/69/79/04/343697904.db2.gz GICOOWGEVZMJIP-ZCFIWIBFSA-N 0 1 196.210 -0.147 40 0 ABABMN CCn1ccc(CNCCO)n1 96524382 343698156 /nfs/dbraw/zinc/69/81/56/343698156.db2.gz RMIIBDIYQRBKRG-UHFFFAOYSA-N 0 1 169.228 -0.015 40 0 ABABMN C[C@H](CO)NCc1ccn(C)n1 96524396 343698480 /nfs/dbraw/zinc/69/84/80/343698480.db2.gz DZYOPOZSJDSJIR-SSDOTTSWSA-N 0 1 169.228 -0.110 40 0 ABABMN C[N@H+]1CC[C@H](O)[C@@H](C(=O)[O-])C1 100310033 343715385 /nfs/dbraw/zinc/71/53/85/343715385.db2.gz MHUFHLAYWGDGHK-WDSKDSINSA-N 0 1 159.185 -0.616 40 0 ABABMN CN1C(=O)[C@@H](N)C1(C)C 104650413 343734525 /nfs/dbraw/zinc/73/45/25/343734525.db2.gz DJSSYBQRQDNTNW-SCSAIBSYSA-N 0 1 128.175 -0.436 40 0 ABABMN CN1C(=O)[C@H](N)C1(C)C 104650419 343734739 /nfs/dbraw/zinc/73/47/39/343734739.db2.gz DJSSYBQRQDNTNW-BYPYZUCNSA-N 0 1 128.175 -0.436 40 0 ABABMN CNC(=O)[C@H](N)Cc1ccccn1 138506702 343989279 /nfs/dbraw/zinc/98/92/79/343989279.db2.gz HAIOVIXJOIMZOA-MRVPVSSYSA-N 0 1 179.223 -0.303 40 0 ABABMN O=C1CSC(NCCO)=N1 167946757 344317557 /nfs/dbraw/zinc/31/75/57/344317557.db2.gz MQYSUBAHDSQYSY-UHFFFAOYSA-N 0 1 160.198 -0.802 40 0 ABABMN OC[C@@H]1CNCC1(F)F 215135266 344386224 /nfs/dbraw/zinc/38/62/24/344386224.db2.gz KZCQPDDTALRRBM-BYPYZUCNSA-N 0 1 137.129 -0.167 40 0 ABABMN OC[C@H]1CNCC1(F)F 215135220 344386155 /nfs/dbraw/zinc/38/61/55/344386155.db2.gz KZCQPDDTALRRBM-SCSAIBSYSA-N 0 1 137.129 -0.167 40 0 ABABMN COC(=O)[C@@H](N)C1CSC1 215467093 344389096 /nfs/dbraw/zinc/38/90/96/344389096.db2.gz HGQKWMAFYQSIFO-YFKPBYRVSA-N 0 1 161.226 -0.150 40 0 ABABMN CCCCCNC(C(N)=O)C(N)=O 223813086 344463838 /nfs/dbraw/zinc/46/38/38/344463838.db2.gz AYEVHAWFIKWIOR-UHFFFAOYSA-N 0 1 187.243 -0.895 40 0 ABABMN CN1CC[C@@H](N2CCC[C@@H](O)C2)C1=O 225242408 344479132 /nfs/dbraw/zinc/47/91/32/344479132.db2.gz JZWRHEBTVACIMP-RKDXNWHRSA-N 0 1 198.266 -0.326 40 0 ABABMN CO[C@H]1O[C@@H](OC)[C@@H](N(C)C)[C@@H]1O 225611857 344483376 /nfs/dbraw/zinc/48/33/76/344483376.db2.gz QKFJSIRVOOTQAE-HSNKUXOKSA-N 0 1 191.227 -0.747 40 0 ABABMN CO[C@@H]1O[C@@H](OC)[C@@H](N(C)C)[C@@H]1O 225611827 344483608 /nfs/dbraw/zinc/48/36/08/344483608.db2.gz QKFJSIRVOOTQAE-RULNZFCNSA-N 0 1 191.227 -0.747 40 0 ABABMN CCn1cc(N2C(=O)[C@H](N)[C@@H]2C)cn1 225777343 344486923 /nfs/dbraw/zinc/48/69/23/344486923.db2.gz RNERYOHRBGOIMV-POYBYMJQSA-N 0 1 194.238 -0.035 40 0 ABABMN CCn1cc(N2C(=O)[C@H](N)[C@H]2C)cn1 225777390 344486969 /nfs/dbraw/zinc/48/69/69/344486969.db2.gz RNERYOHRBGOIMV-HTRCEHHLSA-N 0 1 194.238 -0.035 40 0 ABABMN CCn1cc(N2C(=O)[C@@H](N)[C@@H]2C)cn1 225777322 344487024 /nfs/dbraw/zinc/48/70/24/344487024.db2.gz RNERYOHRBGOIMV-XPUUQOCRSA-N 0 1 194.238 -0.035 40 0 ABABMN C[C@H]1[C@@H](N)C(=O)N1c1cnn(C)c1 225777247 344487172 /nfs/dbraw/zinc/48/71/72/344487172.db2.gz MPLDFUARZAHNBD-CAHLUQPWSA-N 0 1 180.211 -0.518 40 0 ABABMN C[C@H]1[C@H](N)C(=O)N1c1cnn(C)c1 225777292 344487183 /nfs/dbraw/zinc/48/71/83/344487183.db2.gz MPLDFUARZAHNBD-FSPLSTOPSA-N 0 1 180.211 -0.518 40 0 ABABMN C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 250552188 344836504 /nfs/dbraw/zinc/83/65/04/344836504.db2.gz AKYFBMZAWZFJPW-FMCRUOTFSA-N 0 1 141.170 -0.121 40 0 ABABMN N[C@]1(C(=O)[O-])CC[C@@H]2C[NH2+]C[C@H]21 252446793 344897145 /nfs/dbraw/zinc/89/71/45/344897145.db2.gz AXABVGLQGMMAPP-ATRFCDNQSA-N 0 1 170.212 -0.602 40 0 ABABMN COc1nn(C)cc1NC(=O)CN 256049832 344937075 /nfs/dbraw/zinc/93/70/75/344937075.db2.gz BQTISVXPPKHIAJ-UHFFFAOYSA-N 0 1 184.199 -0.674 40 0 ABABMN N[C@H]1C(=O)N(C2CC2)C12CCOCC2 256049772 344937219 /nfs/dbraw/zinc/93/72/19/344937219.db2.gz BJFIIWVCJQXYQV-QMMMGPOBSA-N 0 1 196.250 -0.133 40 0 ABABMN N[C@@H]1C(=O)N(C2CC2)C12CCOCC2 256049771 344937267 /nfs/dbraw/zinc/93/72/67/344937267.db2.gz BJFIIWVCJQXYQV-MRVPVSSYSA-N 0 1 196.250 -0.133 40 0 ABABMN Cc1nn(C)c(F)c1CNCCO 256053271 344939097 /nfs/dbraw/zinc/93/90/97/344939097.db2.gz QTWWZTYWJWSOKY-UHFFFAOYSA-N 0 1 187.218 -0.050 40 0 ABABMN CN1C(=O)[C@H](N)C12CCOCC2 256054370 344939934 /nfs/dbraw/zinc/93/99/34/344939934.db2.gz WAJLRWVUPCITQW-LURJTMIESA-N 0 1 170.212 -0.665 40 0 ABABMN CN1C(=O)[C@@H](N)C12CCOCC2 256054371 344940211 /nfs/dbraw/zinc/94/02/11/344940211.db2.gz WAJLRWVUPCITQW-ZCFIWIBFSA-N 0 1 170.212 -0.665 40 0 ABABMN CCN1C(=O)[C@H](N)C12CCOCC2 256055103 344940412 /nfs/dbraw/zinc/94/04/12/344940412.db2.gz ZFTPOKDHXBVEQU-ZETCQYMHSA-N 0 1 184.239 -0.275 40 0 ABABMN CCN1C(=O)[C@@H](N)C12CCOCC2 256055102 344940460 /nfs/dbraw/zinc/94/04/60/344940460.db2.gz ZFTPOKDHXBVEQU-SSDOTTSWSA-N 0 1 184.239 -0.275 40 0 ABABMN CN(C)CC(=O)N1CC[C@@]2(O)C[C@H]2C1 618752390 347192044 /nfs/dbraw/zinc/19/20/44/347192044.db2.gz DPOJJWFDDWWLEU-WCBMZHEXSA-N 0 1 198.266 -0.469 40 0 ABABMN OCCN(CCO)Cc1ccccn1 1561783 351287268 /nfs/dbraw/zinc/28/72/68/351287268.db2.gz SYOXXLBWSQUWBI-UHFFFAOYSA-N 0 1 196.250 -0.132 40 0 ABABMN CCOc1[nH]c(=O)[nH]c(=O)c1F 2243283 351305132 /nfs/dbraw/zinc/30/51/32/351305132.db2.gz DHICDECWZLWEAR-UHFFFAOYSA-N 0 1 174.131 -0.399 40 0 ABABMN O=c1[nH]cnc2c1CNC2 4879293 351334384 /nfs/dbraw/zinc/33/43/84/351334384.db2.gz LGCQRMCNOJGREM-UHFFFAOYSA-N 0 1 137.142 -0.627 40 0 ABABMN O=c1[nH]c(=O)ss1 5339603 351341901 /nfs/dbraw/zinc/34/19/01/351341901.db2.gz BPVALDZRWMHTCJ-UHFFFAOYSA-N 0 1 135.169 -0.142 40 0 ABABMN CN1CCC(NS(C)(=O)=O)CC1 14252254 351372756 /nfs/dbraw/zinc/37/27/56/351372756.db2.gz OAIMPIBWVYTJBB-UHFFFAOYSA-N 0 1 192.284 -0.370 40 0 ABABMN O=c1cc(O)nc2ncccn12 16957711 351381592 /nfs/dbraw/zinc/38/15/92/351381592.db2.gz IXRGAAKNADTUFJ-UHFFFAOYSA-N 0 1 163.136 -0.205 40 0 ABABMN C[C@@H]1CNc2nc(N)[nH]c(=O)c2C1 17121530 351382307 /nfs/dbraw/zinc/38/23/07/351382307.db2.gz ZSIVUAYWPMCITB-BYPYZUCNSA-N 0 1 180.211 -0.044 40 0 ABABMN O=c1cc2[nH]c(=O)[nH]c2c(O)[nH]1 17299094 351382572 /nfs/dbraw/zinc/38/25/72/351382572.db2.gz LQHQKODGVGLRBF-UHFFFAOYSA-N 0 1 167.124 -0.750 40 0 ABABMN O=c1cc2nc[nH]c2c(O)[nH]1 17299092 351382586 /nfs/dbraw/zinc/38/25/86/351382586.db2.gz PGHLOKLJCKBIMX-UHFFFAOYSA-N 0 1 151.125 -0.043 40 0 ABABMN C[C@@](N)(C(N)=O)c1ccncc1 37460115 351467943 /nfs/dbraw/zinc/46/79/43/351467943.db2.gz MIIOBQPPPPSWSV-QMMMGPOBSA-N 0 1 165.196 -0.259 40 0 ABABMN C[C@@H]1N=C(CN)OC1=O 39072703 351487642 /nfs/dbraw/zinc/48/76/42/351487642.db2.gz YDGZPLVFUOBXAB-VKHMYHEASA-N 0 1 128.131 -0.711 40 0 ABABMN CCO[C@@H]1CNCCO1 39278776 351499925 /nfs/dbraw/zinc/49/99/25/351499925.db2.gz LCBNROLNCOHVID-LURJTMIESA-N 0 1 131.175 -0.031 40 0 ABABMN C[C@@]1(C2CC2)NCCNC1=O 45951740 351545056 /nfs/dbraw/zinc/54/50/56/351545056.db2.gz HQLJLNAGDKRQEZ-QMMMGPOBSA-N 0 1 154.213 -0.126 40 0 ABABMN CC(C)C1=NNC(N)=NN1 49474208 351546705 /nfs/dbraw/zinc/54/67/05/351546705.db2.gz VZOCKFGSMPCHQV-UHFFFAOYSA-N 0 1 141.178 -0.622 40 0 ABABMN CC[C@@H](C)C1=NNC(N)=NN1 49474206 351547360 /nfs/dbraw/zinc/54/73/60/351547360.db2.gz OCGJGTKXVZIUFD-SCSAIBSYSA-N 0 1 155.205 -0.232 40 0 ABABMN CC(C)CC1=NNC(N)=NN1 49474205 351547562 /nfs/dbraw/zinc/54/75/62/351547562.db2.gz KKROEBPTXSGJKA-UHFFFAOYSA-N 0 1 155.205 -0.232 40 0 ABABMN C[C@@H]1CNCC[N@@H+]1CC(=O)[O-] 54374332 351572937 /nfs/dbraw/zinc/57/29/37/351572937.db2.gz HNWNQKQJDHVAPO-ZCFIWIBFSA-N 0 1 158.201 -0.635 40 0 ABABMN C[C@@H]1CNCC[N@H+]1CC(=O)[O-] 54374332 351572940 /nfs/dbraw/zinc/57/29/40/351572940.db2.gz HNWNQKQJDHVAPO-ZCFIWIBFSA-N 0 1 158.201 -0.635 40 0 ABABMN OCCNCc1cnccn1 54765756 351575495 /nfs/dbraw/zinc/57/54/95/351575495.db2.gz KGMGBXYVDXPBPG-UHFFFAOYSA-N 0 1 153.185 -0.442 40 0 ABABMN C[C@@H]1C[C@](N)(C(=O)[O-])CC[N@@H+]1C 57354471 351578155 /nfs/dbraw/zinc/57/81/55/351578155.db2.gz GBOVAVZIPQCGAV-SVRRBLITSA-N 0 1 172.228 -0.117 40 0 ABABMN C[C@@H]1C[C@](N)(C(=O)[O-])CC[N@H+]1C 57354471 351578161 /nfs/dbraw/zinc/57/81/61/351578161.db2.gz GBOVAVZIPQCGAV-SVRRBLITSA-N 0 1 172.228 -0.117 40 0 ABABMN C[C@@H]1C[C@@](N)(C(=O)[O-])CC[N@@H+]1C 57354473 351578766 /nfs/dbraw/zinc/57/87/66/351578766.db2.gz GBOVAVZIPQCGAV-HTRCEHHLSA-N 0 1 172.228 -0.117 40 0 ABABMN C[C@@H]1C[C@@](N)(C(=O)[O-])CC[N@H+]1C 57354473 351578768 /nfs/dbraw/zinc/57/87/68/351578768.db2.gz GBOVAVZIPQCGAV-HTRCEHHLSA-N 0 1 172.228 -0.117 40 0 ABABMN C[C@@H]1CN(C(=O)C[NH3+])CC[N@@H+]1C 79418605 351629518 /nfs/dbraw/zinc/62/95/18/351629518.db2.gz NROBNTOXUFQECS-SSDOTTSWSA-N 0 1 171.244 -0.892 40 0 ABABMN C[C@@H]1CN(C)CC[N@H+]1CC(=O)[O-] 79420114 351629607 /nfs/dbraw/zinc/62/96/07/351629607.db2.gz ZOCVISNJIFNHCC-SSDOTTSWSA-N 0 1 172.228 -0.293 40 0 ABABMN C[C@@H]1C[N@H+](C)CCN1C(=O)C[NH3+] 79418615 351629931 /nfs/dbraw/zinc/62/99/31/351629931.db2.gz UDFWHMDOZYLOEJ-SSDOTTSWSA-N 0 1 171.244 -0.892 40 0 ABABMN C[C@@H]1C[N@@H+](CC(=O)[O-])CCN1C 79420109 351630204 /nfs/dbraw/zinc/63/02/04/351630204.db2.gz RFDYIBOSTSTLDP-SSDOTTSWSA-N 0 1 172.228 -0.293 40 0 ABABMN C[C@@H]1CN(CCO)CC[N@@H+]1C 79430424 351630222 /nfs/dbraw/zinc/63/02/22/351630222.db2.gz IPPKNEOMVCVEPJ-MRVPVSSYSA-N 0 1 158.245 -0.385 40 0 ABABMN C[C@@H]1C[N@H+](C)CCN1CCO 79430428 351630280 /nfs/dbraw/zinc/63/02/80/351630280.db2.gz KKPFYSKTFTTXBR-MRVPVSSYSA-N 0 1 158.245 -0.385 40 0 ABABMN C[C@@H]1Cc2c(nc(N)[nH]c2=O)N1 82403066 351637190 /nfs/dbraw/zinc/63/71/90/351637190.db2.gz OPZWIQLOILWXTN-GSVOUGTGSA-N 0 1 166.184 -0.291 40 0 ABABMN O[C@H]1CCNC2(COC2)C1 82409504 351637883 /nfs/dbraw/zinc/63/78/83/351637883.db2.gz IZFSAOUCDKFZJA-LURJTMIESA-N 0 1 143.186 -0.500 40 0 ABABMN O[C@@H]1CCNC2(COC2)C1 82409503 351638194 /nfs/dbraw/zinc/63/81/94/351638194.db2.gz IZFSAOUCDKFZJA-ZCFIWIBFSA-N 0 1 143.186 -0.500 40 0 ABABMN OC[C@H]1C[C@H]1CN1CCOCC1 96509341 351680698 /nfs/dbraw/zinc/68/06/98/351680698.db2.gz DNRKTRMLGHIUJO-DTWKUNHWSA-N 0 1 171.240 -0.053 40 0 ABABMN OC[C@H]1C[C@@H]1CN1CCOCC1 96509342 351680797 /nfs/dbraw/zinc/68/07/97/351680797.db2.gz DNRKTRMLGHIUJO-RKDXNWHRSA-N 0 1 171.240 -0.053 40 0 ABABMN OC[C@@H]1C[C@H]1CN1CCOCC1 96509343 351680809 /nfs/dbraw/zinc/68/08/09/351680809.db2.gz DNRKTRMLGHIUJO-IUCAKERBSA-N 0 1 171.240 -0.053 40 0 ABABMN O=c1[nH]ccn2nc3c(c12)CNCC3 96516334 351681867 /nfs/dbraw/zinc/68/18/67/351681867.db2.gz SVZRDIBLPRWIDT-UHFFFAOYSA-N 0 1 190.206 -0.332 40 0 ABABMN OCCCc1cn[nH]n1 96527973 351682214 /nfs/dbraw/zinc/68/22/14/351682214.db2.gz ICGHHKXZWABEBX-UHFFFAOYSA-N 0 1 127.147 -0.270 40 0 ABABMN OC1C[C@H]2COC[C@@H](C1)N2 97757510 351684719 /nfs/dbraw/zinc/68/47/19/351684719.db2.gz IUHWZWAXYRQGIR-MEKDEQNOSA-N 0 1 143.186 -0.502 40 0 in-vitro ABABMN O=c1cc(O)cc(CO)o1 100380212 351695722 /nfs/dbraw/zinc/69/57/22/351695722.db2.gz NHGXPSMNBTVHKR-UHFFFAOYSA-N 0 1 142.110 -0.162 40 0 ABABMN CCOC(=O)C=CO 197688657 351778502 /nfs/dbraw/zinc/77/85/02/351778502.db2.gz AKKAZIWNUNIPHV-UHFFFAOYSA-N 0 1 115.108 -0.047 40 0 ABABMN CCS(=O)(=O)[C@H]1C[C@@]1(N)COC 217971261 351789747 /nfs/dbraw/zinc/78/97/47/351789747.db2.gz YMGVLSCLAGFVIY-NKWVEPMBSA-N 0 1 193.268 -0.463 40 0 ABABMN CCS(=O)(=O)[C@@H]1C[C@@]1(N)COC 217971190 351789780 /nfs/dbraw/zinc/78/97/80/351789780.db2.gz YMGVLSCLAGFVIY-RNFRBKRXSA-N 0 1 193.268 -0.463 40 0 ABABMN CCS(=O)(=O)[C@H]1C[C@]1(N)COC 217971426 351789799 /nfs/dbraw/zinc/78/97/99/351789799.db2.gz YMGVLSCLAGFVIY-BQBZGAKWSA-N 0 1 193.268 -0.463 40 0 ABABMN CCOC[C@]1(N)C[C@@H]1S(C)(=O)=O 217962005 351789896 /nfs/dbraw/zinc/78/98/96/351789896.db2.gz VSNSOYZEXATJEU-NKWVEPMBSA-N 0 1 193.268 -0.463 40 0 ABABMN CCS(=O)(=O)[C@@H]1C[C@]1(N)COC 217971344 351790042 /nfs/dbraw/zinc/79/00/42/351790042.db2.gz YMGVLSCLAGFVIY-RQJHMYQMSA-N 0 1 193.268 -0.463 40 0 ABABMN C[C@@H]1[C@@H](N)C(=O)N1c1cnn(C)c1 225777219 351799762 /nfs/dbraw/zinc/79/97/62/351799762.db2.gz MPLDFUARZAHNBD-IYSWYEEDSA-N 0 1 180.211 -0.518 40 0 ABABMN C[N@@H+]1CC[C@H](F)[C@@H](N)C1 238309348 351820103 /nfs/dbraw/zinc/82/01/03/351820103.db2.gz HLQIJIWWHUNNMY-WDSKDSINSA-N 0 1 132.182 -0.013 40 0 ABABMN N[C@@]12CC[C@@](C(=O)[O-])(C1)[NH2+]C2 575421726 352198246 /nfs/dbraw/zinc/19/82/46/352198246.db2.gz AGXIKENQKHTFJC-BQBZGAKWSA-N 0 1 156.185 -0.706 40 0 ABABMN F[C@@H]1[C@H]2CO[C@@H]1CN2 575441156 352205222 /nfs/dbraw/zinc/20/52/22/352205222.db2.gz LRQRLXHZCIJEOH-UOWFLXDJSA-N 0 1 117.123 -0.305 40 0 ABABMN F[C@H]1[C@@H]2CO[C@H]1CN2 575441159 352205505 /nfs/dbraw/zinc/20/55/05/352205505.db2.gz LRQRLXHZCIJEOH-YUPRTTJUSA-N 0 1 117.123 -0.305 40 0 ABABMN F[C@H]1[C@H]2CO[C@@H]1CN2 575441158 352205601 /nfs/dbraw/zinc/20/56/01/352205601.db2.gz LRQRLXHZCIJEOH-WDCZJNDASA-N 0 1 117.123 -0.305 40 0 ABABMN F[C@@H]1[C@@H]2CO[C@H]1CN2 575441157 352205614 /nfs/dbraw/zinc/20/56/14/352205614.db2.gz LRQRLXHZCIJEOH-VAYJURFESA-N 0 1 117.123 -0.305 40 0 ABABMN O=c1[nH]c2nonc2[nH]1 16382880 371622625 /nfs/dbraw/zinc/62/26/25/371622625.db2.gz QGWSJPZUCIJFPN-UHFFFAOYSA-N 0 1 126.075 -0.761 40 0 ABABMN CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1N(C)C 59991020 371639820 /nfs/dbraw/zinc/63/98/20/371639820.db2.gz QKFJSIRVOOTQAE-DKXJUACHSA-N 0 1 191.227 -0.747 40 0 ABABMN O[C@@H]1COC[C@H]1NCc1cccnc1 37883777 375297054 /nfs/dbraw/zinc/29/70/54/375297054.db2.gz DAURSPIJFTXYMO-NXEZZACHSA-N 0 1 194.234 -0.069 40 0 ABABMN CN1CC[C@H](N2CCC[C@H](O)C2)C1=O 70583918 375334478 /nfs/dbraw/zinc/33/44/78/375334478.db2.gz JZWRHEBTVACIMP-IUCAKERBSA-N 0 1 198.266 -0.326 40 0 ABABMN O=C1NCCC[C@@H]1N1CCC(O)CC1 585146113 375557910 /nfs/dbraw/zinc/55/79/10/375557910.db2.gz XUMSQJPKOWCTEA-VIFPVBQESA-N 0 1 198.266 -0.278 40 0 ABABMN O=C1NCCC[C@H]1N1CCC(O)CC1 585146112 375558174 /nfs/dbraw/zinc/55/81/74/375558174.db2.gz XUMSQJPKOWCTEA-SECBINFHSA-N 0 1 198.266 -0.278 40 0 ABABMN CN(C)S(=O)(=O)Nc1nnc[nH]1 45929484 409365908 /nfs/dbraw/zinc/36/59/08/409365908.db2.gz UPLZNDWJNNHXNE-UHFFFAOYSA-N 0 1 191.216 -0.977 40 0 ABABMN CC(=O)N1CCCNC1 104701752 573205268 /nfs/dbraw/zinc/20/52/68/573205268.db2.gz TUQCQDGVISPJNE-UHFFFAOYSA-N 0 1 128.175 -0.214 40 0 ABABMN O[C@@H]1C[C@H]2COC[C@@H](C1)N2 104717186 573213163 /nfs/dbraw/zinc/21/31/63/573213163.db2.gz IUHWZWAXYRQGIR-ZMONIFLSSA-N 0 1 143.186 -0.502 40 0 ABABMN CC(=O)C([NH3+])C(=O)[O-] 198597394 573826398 /nfs/dbraw/zinc/82/63/98/573826398.db2.gz VACMTKGMNYPSRC-NSCUHMNNSA-N 0 1 117.104 -0.181 40 0 ABABMN C1CNC2(COC1)COC2 83267842 518580296 /nfs/dbraw/zinc/58/02/96/518580296.db2.gz QKYIYPHLLFPYIS-UHFFFAOYSA-N 0 1 143.186 -0.235 40 0 ABABMN COC(=O)[C@H](C)c1c(O)nc[nH]c1=O 205179098 630254563 /nfs/dbraw/zinc/25/45/63/630254563.db2.gz XKYWQWXYLFXGSE-SCSAIBSYSA-N 0 1 198.178 -0.248 40 0 ABABMN COC(=O)[C@@H](C)c1c(O)nc[nH]c1=O 205179080 630254747 /nfs/dbraw/zinc/25/47/47/630254747.db2.gz XKYWQWXYLFXGSE-BYPYZUCNSA-N 0 1 198.178 -0.248 40 0 ABABMN O=c1[nH]c2cn[nH]c(=O)c2o1 196041753 630771604 /nfs/dbraw/zinc/77/16/04/630771604.db2.gz GWAQZFOFKGZSJI-UHFFFAOYSA-N 0 1 153.097 -0.796 40 0 ABABMN CC[C@@H](O)CNC1CS(=O)(=O)C1 380226118 1224318898 /nfs/dbraw/zinc/31/88/98/1224318898.db2.gz OIMVZBKKFCLVKW-SSDOTTSWSA-N 0 1 193.268 -0.856 40 0 ABABMN N[C@@H]1CCNCC1(F)F 114005238 527364293 /nfs/dbraw/zinc/36/42/93/527364293.db2.gz XQCRIYJDNWJRFK-SCSAIBSYSA-N 0 1 136.145 -0.058 40 0 ABABMN N[C@H]1CCNCC1(F)F 114005240 527411886 /nfs/dbraw/zinc/41/18/86/527411886.db2.gz XQCRIYJDNWJRFK-BYPYZUCNSA-N 0 1 136.145 -0.058 40 0 ABABMN N[C@]1(C(=O)[O-])CCC[C@H]2C[NH2+]C[C@H]21 238854720 527421925 /nfs/dbraw/zinc/42/19/25/527421925.db2.gz OWEAWQOUDHJGHM-LKEWCRSYSA-N 0 1 184.239 -0.212 40 0 ABABMN N[C@]1(C(=O)[O-])CCC[C@@H]2C[NH2+]C[C@H]21 238854721 527422417 /nfs/dbraw/zinc/42/24/17/527422417.db2.gz OWEAWQOUDHJGHM-ZXFLCMHBSA-N 0 1 184.239 -0.212 40 0 ABABMN O=c1nc2nc3[nH]onc3nc2[nH]1 972772 534974329 /nfs/dbraw/zinc/97/43/29/534974329.db2.gz GXISMCXZBSCTCC-UHFFFAOYSA-N 0 1 178.111 -0.818 40 0 ABABMN N[C@]1(C(=O)[O-])C[N@@H+]2CC[C@@H]1C2 216408526 538192477 /nfs/dbraw/zinc/19/24/77/538192477.db2.gz OYVBAHKOKYSTFZ-IYSWYEEDSA-N 0 1 156.185 -0.896 40 0 ABABMN N[C@]1(C(=O)[O-])C[N@H+]2CC[C@@H]1C2 216408526 538192486 /nfs/dbraw/zinc/19/24/86/538192486.db2.gz OYVBAHKOKYSTFZ-IYSWYEEDSA-N 0 1 156.185 -0.896 40 0 ABABMN COc1ccc2nc(=N)[nH][n+]([O-])c2c1 334138586 538326586 /nfs/dbraw/zinc/32/65/86/538326586.db2.gz CAERBBOMBVRRCE-UHFFFAOYSA-N 0 1 193.186 -0.101 40 0 ABABMN C[C@@H]1CNCC1=O 76569943 573874697 /nfs/dbraw/zinc/87/46/97/573874697.db2.gz YBALXICRKBMFCZ-SCSAIBSYSA-N 0 1 99.133 -0.205 40 0 ABABMN C1C[NH2+][C@H](Cc2nn[n-]n2)C1 22015470 1423627935 /nfs/dbraw/zinc/62/79/35/1423627935.db2.gz JTQJCMXMBWLKCI-YFKPBYRVSA-N 0 1 153.189 -0.506 40 0 ABABMN CC[C@@H]([NH3+])Cc1nn[n-]n1 54178953 1424005553 /nfs/dbraw/zinc/00/55/53/1424005553.db2.gz VLFQZVCVYMULOQ-SCSAIBSYSA-N 0 1 141.178 -0.521 40 0 in-vitro ABABMN CC[C@H]([NH3+])Cc1nn[n-]n1 54178950 1424123411 /nfs/dbraw/zinc/12/34/11/1424123411.db2.gz VLFQZVCVYMULOQ-BYPYZUCNSA-N 0 1 141.178 -0.521 40 0 in-vitro ABABMN [NH3+][C@@H](C(=O)[O-])C(F)F 36447755 1169073618 /nfs/dbraw/zinc/07/36/18/1169073618.db2.gz RDWIWGLYYQZMFQ-PVQJCKRUSA-N 0 1 125.074 -0.337 40 0 ABABMN Cn1cc(C2(N)COC2)cn1 84328554 1169116378 /nfs/dbraw/zinc/11/63/78/1169116378.db2.gz RNFDWANHJXGYBB-UHFFFAOYSA-N 0 1 153.185 -0.396 40 0 ABABMN NC1=C(O)COC1=O 104567466 1169139970 /nfs/dbraw/zinc/13/99/70/1169139970.db2.gz MZFPGEKBYLEISY-UHFFFAOYSA-N 0 1 115.088 -0.729 40 0 ABABMN OC[C@H]1CNCC[N@@H+]1C1CC1 23477249 571720645 /nfs/dbraw/zinc/72/06/45/571720645.db2.gz HCPBSQWUTUTSGC-MRVPVSSYSA-N 0 1 156.229 -0.585 40 0 ABABMN COC(=O)[C@@H]1CSC(=N)N1 13350942 571980578 /nfs/dbraw/zinc/98/05/78/571980578.db2.gz KNHIFLCBVMWTLG-VKHMYHEASA-N 0 1 160.198 -0.201 40 0 ABABMN OCC[C@@H]1CN2CCN1CC2 39113530 571994412 /nfs/dbraw/zinc/99/44/12/571994412.db2.gz QYMKFSRQEZOQJM-MRVPVSSYSA-N 0 1 156.229 -0.631 40 0 ABABMN OCC[C@H]1CN2CCN1CC2 39113529 571995306 /nfs/dbraw/zinc/99/53/06/571995306.db2.gz QYMKFSRQEZOQJM-QMMMGPOBSA-N 0 1 156.229 -0.631 40 0 ABABMN COC(=O)[C@H]1CSC(=N)N1 14419494 572002912 /nfs/dbraw/zinc/00/29/12/572002912.db2.gz KNHIFLCBVMWTLG-GSVOUGTGSA-N 0 1 160.198 -0.201 40 0 ABABMN COCCCNC1CS(=O)(=O)C1 307976900 572328216 /nfs/dbraw/zinc/32/82/16/572328216.db2.gz LVSYUIYERHDLIA-UHFFFAOYSA-N 0 1 193.268 -0.591 40 0 ABABMN Cc1cnn(C[C@H](N)C(N)=O)c1 45436257 572539505 /nfs/dbraw/zinc/53/95/05/572539505.db2.gz IWRVCCDQELSRTL-LURJTMIESA-N 0 1 168.200 -0.996 40 0 ABABMN CC(C)OC[C@H](N)C(N)=O 45502390 572545996 /nfs/dbraw/zinc/54/59/96/572545996.db2.gz VTPZLBGOXHPAPS-YFKPBYRVSA-N 0 1 146.190 -0.776 40 0 ABABMN CCCOC[C@@H](N)C(N)=O 45543383 572554246 /nfs/dbraw/zinc/55/42/46/572554246.db2.gz OJUQYOIZYKGSRN-RXMQYKEDSA-N 0 1 146.190 -0.774 40 0 ABABMN CCCOC[C@H](N)C(N)=O 45543382 572556004 /nfs/dbraw/zinc/55/60/04/572556004.db2.gz OJUQYOIZYKGSRN-YFKPBYRVSA-N 0 1 146.190 -0.774 40 0 ABABMN Cc1nnc([C@H](N)CO)[nH]1 48630528 572678427 /nfs/dbraw/zinc/67/84/27/572678427.db2.gz YEVKFHNOMPTMPB-SCSAIBSYSA-N 0 1 142.162 -0.895 40 0 ABABMN Cc1[nH+]cn(C[C@@H]([NH3+])C(N)=O)c1C 51928154 572985733 /nfs/dbraw/zinc/98/57/33/572985733.db2.gz ZAUVBRGYWYDOPG-SSDOTTSWSA-N 0 1 182.227 -0.687 40 0 ABABMN Cc1[nH+]cn(C[C@H]([NH3+])C(N)=O)c1C 51928153 572986384 /nfs/dbraw/zinc/98/63/84/572986384.db2.gz ZAUVBRGYWYDOPG-ZETCQYMHSA-N 0 1 182.227 -0.687 40 0 ABABMN COC(=O)c1nc(C)cc(=O)[nH]1 85446685 573036979 /nfs/dbraw/zinc/03/69/79/573036979.db2.gz BMDCPBZORRZHJP-UHFFFAOYSA-N 0 1 168.152 -0.135 40 0 ABABMN NC1(CF)COC1 257844533 573665949 /nfs/dbraw/zinc/66/59/49/573665949.db2.gz PLOWFUYYLYKWIH-UHFFFAOYSA-N 0 1 105.112 -0.316 40 0 ABABMN CC(N)=NOCC[C@H]([NH3+])C(=O)[O-] 198832141 487014560 /nfs/dbraw/zinc/01/45/60/487014560.db2.gz ZMXDCSXZDFHSEH-YFKPBYRVSA-N 0 1 175.188 -0.903 40 0 ABABMN