smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(CCC(=O)[O-])n[nH]1 49804587 537856724 /nfs/dbraw/zinc/85/67/24/537856724.db2.gz OZNSWMLHOIAHEB-UHFFFAOYSA-N -1 1 154.169 0.735 50 0 ACAAMM Cc1nc(CN)sc1CC(=O)[O-] 49806057 537860265 /nfs/dbraw/zinc/86/02/65/537860265.db2.gz FNKXQISXMXHKDK-UHFFFAOYSA-N -1 1 186.236 0.537 50 0 ACAAMM CCC(=O)C(C(C)=O)=C(C)[O-] 87196397 537938886 /nfs/dbraw/zinc/93/88/86/537938886.db2.gz HXKPWYFCOJJMFL-UHFFFAOYSA-N -1 1 156.181 0.760 50 0 ACAAMM Cc1c(C)n2nc[n-]c2nc1=O 96379024 537945397 /nfs/dbraw/zinc/94/53/97/537945397.db2.gz QLEBTWHDGDYLON-UHFFFAOYSA-N -1 1 164.168 0.447 50 0 ACAAMM CCc1c([O-])n2nc(C)cc2[nH]c1=O 129037089 537982008 /nfs/dbraw/zinc/98/20/08/537982008.db2.gz PPZVNLALHUAVBU-ZCFIWIBFSA-N -1 1 193.206 0.810 50 0 ACAAMM O=c1nc2[n-]cnn2c2c1CCCC2 129027267 537982605 /nfs/dbraw/zinc/98/26/05/537982605.db2.gz YZBCLTQITQIFJW-UHFFFAOYSA-N -1 1 190.206 0.296 50 0 ACAAMM CCc1c([O-])n2nc(C)cc2[nH]c1=O 129037276 537984064 /nfs/dbraw/zinc/98/40/64/537984064.db2.gz PPZVNLALHUAVBU-LURJTMIESA-N -1 1 193.206 0.810 50 0 ACAAMM CC(C)(C)c1cc(=O)nc2[n-]cnn12 129030212 537985097 /nfs/dbraw/zinc/98/50/97/537985097.db2.gz DNXRDXDIRVOUQX-UHFFFAOYSA-N -1 1 192.222 0.715 50 0 ACAAMM Cc1c(C(C)C)c(=O)nc2[n-]cnn12 129027486 537986129 /nfs/dbraw/zinc/98/61/29/537986129.db2.gz TXTIUZJQNLKIHB-UHFFFAOYSA-N -1 1 192.222 0.849 50 0 ACAAMM O=c1nc([C@H]2CCCCN2)[n-]o1 82563994 573100547 /nfs/dbraw/zinc/10/05/47/573100547.db2.gz KXKQTFUFGOOYQT-RXMQYKEDSA-N -1 1 169.184 0.590 50 0 ACAAMM Cc1nc([C@@H]2[C@H](C(=O)[O-])C2(C)C)n[nH]1 82923672 573284553 /nfs/dbraw/zinc/28/45/53/573284553.db2.gz ADDPQRKRTBMZBC-NTSWFWBYSA-N -1 1 195.222 0.937 50 0 ACAAMM Cc1n[nH]c([C@@H]2[C@H](C(=O)[O-])C2(C)C)n1 82923672 573284562 /nfs/dbraw/zinc/28/45/62/573284562.db2.gz ADDPQRKRTBMZBC-NTSWFWBYSA-N -1 1 195.222 0.937 50 0 ACAAMM CC(C)[C@@H](C(=O)[O-])c1nnc[nH]1 108287786 573736026 /nfs/dbraw/zinc/73/60/26/573736026.db2.gz NRZRFCYMYYPTFR-RXMQYKEDSA-N -1 1 169.184 0.629 50 0 ACAAMM CCN1CCOC[C@H]1CC(=O)[O-] 87507341 573936886 /nfs/dbraw/zinc/93/68/86/573936886.db2.gz JEMOSXTZSIFEOL-SSDOTTSWSA-N -1 1 173.212 0.182 50 0 ACAAMM Cc1cccc(-c2nnn[n-]2)c1N 103608972 1422290804 /nfs/dbraw/zinc/29/08/04/1422290804.db2.gz KQMVZIZHBWZRTL-UHFFFAOYSA-N -1 1 175.195 0.757 50 0 ACAAMM C1CC[C@@H](CCc2nnn[n-]2)OC1 95126441 1423234653 /nfs/dbraw/zinc/23/46/53/1423234653.db2.gz ZIWCHSOHNCPCGA-ZETCQYMHSA-N -1 1 182.227 0.701 50 0 ACAAMM CCn1ccnc1Cc1nnn[n-]1 59955451 1423238781 /nfs/dbraw/zinc/23/87/81/1423238781.db2.gz WXRVLSYKBAAKAL-UHFFFAOYSA-N -1 1 178.199 0.007 50 0 ACAAMM O=C(Nc1nn[n-]n1)c1cccs1 3190730 1423325521 /nfs/dbraw/zinc/32/55/21/1423325521.db2.gz RQGZKJTVPNOCHG-UHFFFAOYSA-N -1 1 195.207 0.514 50 0 ACAAMM Cc1ncccc1Cc1nn[n-]n1 95328486 1423325589 /nfs/dbraw/zinc/32/55/89/1423325589.db2.gz CCZGCVJMNDONBR-UHFFFAOYSA-N -1 1 175.195 0.494 50 0 ACAAMM Cc1nc(Cc2nn[n-]n2)cs1 55273391 1423339877 /nfs/dbraw/zinc/33/98/77/1423339877.db2.gz FHCAODMOAUKHGI-UHFFFAOYSA-N -1 1 181.224 0.555 50 0 ACAAMM Nc1cc(F)ccc1-c1nnn[n-]1 95219688 1423340323 /nfs/dbraw/zinc/34/03/23/1423340323.db2.gz WUFUMDUWZLPVGD-UHFFFAOYSA-N -1 1 179.158 0.588 50 0 ACAAMM c1ccc(-c2nnn[n-]2)nc1 4291294 1423349010 /nfs/dbraw/zinc/34/90/10/1423349010.db2.gz LQWXEEDCMLEVHU-UHFFFAOYSA-N -1 1 147.141 0.262 50 0 ACAAMM Nc1ccccc1Cc1nn[n-]n1 82529340 1423371380 /nfs/dbraw/zinc/37/13/80/1423371380.db2.gz NTAGUDUJVOMTLN-UHFFFAOYSA-N -1 1 175.195 0.373 50 0 ACAAMM C1CC(c2nnn[n-]2)CCO1 68955593 1423385140 /nfs/dbraw/zinc/38/51/40/1423385140.db2.gz KLYXNSLEWHBVKK-UHFFFAOYSA-N -1 1 154.173 0.094 50 0 ACAAMM Cc1cc(C)nc(-c2nnn[n-]2)c1 95211277 1423387343 /nfs/dbraw/zinc/38/73/43/1423387343.db2.gz YLYSZDUCNYLZIV-UHFFFAOYSA-N -1 1 175.195 0.879 50 0 ACAAMM CC(C)n1ccc(Cc2nn[n-]n2)n1 82866499 1423430755 /nfs/dbraw/zinc/43/07/55/1423430755.db2.gz NXVRLZSQZOHYCQ-UHFFFAOYSA-N -1 1 192.226 0.568 50 0 ACAAMM Cc1ccc(-c2nnn[n-]2)nc1C 95213136 1423459489 /nfs/dbraw/zinc/45/94/89/1423459489.db2.gz RONUJJSSXIMYSF-UHFFFAOYSA-N -1 1 175.195 0.879 50 0 ACAAMM O=C(Nc1nnn[n-]1)C1CCCCC1 484207 1423477389 /nfs/dbraw/zinc/47/73/89/1423477389.db2.gz PBCORYRBSZRUEG-UHFFFAOYSA-N -1 1 195.226 0.719 50 0 ACAAMM CC[C@H](C)c1nnn[n-]1 20217446 1423481506 /nfs/dbraw/zinc/48/15/06/1423481506.db2.gz YBKMJJDSCFOAMY-BYPYZUCNSA-N -1 1 126.163 0.713 50 0 ACAAMM Oc1ccccc1-c1nn[n-]n1 12359456 1423484306 /nfs/dbraw/zinc/48/43/06/1423484306.db2.gz FPUQYVARGFDCGZ-UHFFFAOYSA-N -1 1 162.152 0.572 50 0 in-vitro ACAAMM Cc1nc(Cc2nn[n-]n2)sc1C 87391617 1423507144 /nfs/dbraw/zinc/50/71/44/1423507144.db2.gz QQBVDUXEWMHLDL-UHFFFAOYSA-N -1 1 195.251 0.864 50 0 ACAAMM C1CO[C@@H](c2nnn[n-]2)C1 83710213 1423523437 /nfs/dbraw/zinc/52/34/37/1423523437.db2.gz ZNBBOXSLVTZCDT-SCSAIBSYSA-N -1 1 140.146 0.051 50 0 ACAAMM COc1ncccc1-c1nnn[n-]1 95191057 1423557628 /nfs/dbraw/zinc/55/76/28/1423557628.db2.gz GKEFJPRVDQOPKF-UHFFFAOYSA-N -1 1 177.167 0.270 50 0 ACAAMM Fc1ccccc1OCc1nnn[n-]1 4728195 1423567994 /nfs/dbraw/zinc/56/79/94/1423567994.db2.gz QLQRUZOLCDSVAU-UHFFFAOYSA-N -1 1 194.169 0.918 50 0 ACAAMM CSCc1nnn[n-]1 29866017 1423570465 /nfs/dbraw/zinc/57/04/65/1423570465.db2.gz PVNCBHGCLJCSRT-UHFFFAOYSA-N -1 1 130.176 0.063 50 0 in-vitro ACAAMM C1CSC[C@H](c2nnn[n-]2)O1 86986082 1423582622 /nfs/dbraw/zinc/58/26/22/1423582622.db2.gz YULIKEGKEKAMCN-SCSAIBSYSA-N -1 1 172.213 0.004 50 0 ACAAMM OCc1cccc(-c2nnn[n-]2)c1 12359333 1423594815 /nfs/dbraw/zinc/59/48/15/1423594815.db2.gz YGESRLFHDANLIL-UHFFFAOYSA-N -1 1 176.179 0.359 50 0 in-vitro ACAAMM CCc1nc(Cc2nn[n-]n2)cs1 95178153 1423619189 /nfs/dbraw/zinc/61/91/89/1423619189.db2.gz COYHLKPIEWLFBH-UHFFFAOYSA-N -1 1 195.251 0.809 50 0 ACAAMM Nc1cc(-c2nn[n-]n2)ccc1O 12428581 1423635623 /nfs/dbraw/zinc/63/56/23/1423635623.db2.gz IUSKMTQDKVIDPS-UHFFFAOYSA-N -1 1 177.167 0.155 50 0 ACAAMM C1CS[C@@H](c2nnn[n-]2)C1 87699630 1423639191 /nfs/dbraw/zinc/63/91/91/1423639191.db2.gz HLKHXABCABPKGH-SCSAIBSYSA-N -1 1 156.214 0.768 50 0 ACAAMM COCC1(c2nnn[n-]2)CCCC1 95297791 1423650771 /nfs/dbraw/zinc/65/07/71/1423650771.db2.gz RMJOTDPUSREYHY-UHFFFAOYSA-N -1 1 182.227 0.658 50 0 ACAAMM c1cc2c(cc1-c1nnn[n-]1)OCO2 128140 1423689243 /nfs/dbraw/zinc/68/92/43/1423689243.db2.gz RGZDBHMVHIGDEC-UHFFFAOYSA-N -1 1 190.162 0.595 50 0 ACAAMM c1ncc(-c2nnn[n-]2)s1 87572004 1423701708 /nfs/dbraw/zinc/70/17/08/1423701708.db2.gz RUAYFLXBCRTTDH-UHFFFAOYSA-N -1 1 153.170 0.323 50 0 ACAAMM CC1=C(c2nn[n-]n2)C(=O)OC1(C)C 33821638 1423736843 /nfs/dbraw/zinc/73/68/43/1423736843.db2.gz KVEVFIJOOKYXIW-UHFFFAOYSA-N -1 1 194.194 0.309 50 0 ACAAMM Nc1ccc(O)c(-c2nnn[n-]2)c1 95219741 1423739293 /nfs/dbraw/zinc/73/92/93/1423739293.db2.gz GVQAYPVWRPDBCJ-UHFFFAOYSA-N -1 1 177.167 0.155 50 0 ACAAMM c1cc2ccc(-c3nnn[n-]3)nc2[nH]1 95235067 1423775885 /nfs/dbraw/zinc/77/58/85/1423775885.db2.gz IUYAGEFGGJSPDD-UHFFFAOYSA-N -1 1 186.178 0.743 50 0 ACAAMM c1c[nH]c(-c2nnn[n-]2)c1 44713450 1423792875 /nfs/dbraw/zinc/79/28/75/1423792875.db2.gz GFRUZMPMDDEEMB-UHFFFAOYSA-N -1 1 135.130 0.195 50 0 in-vitro ACAAMM c1cnc2cc(-c3nnn[n-]3)ccc2n1 69977205 1423799983 /nfs/dbraw/zinc/79/99/83/1423799983.db2.gz NIHGJQLQPOUXIJ-UHFFFAOYSA-N -1 1 198.189 0.810 50 0 ACAAMM COc1ccc(Cc2nn[n-]n2)cc1 4836778 1423829942 /nfs/dbraw/zinc/82/99/42/1423829942.db2.gz IWWXWEYVLHRYML-UHFFFAOYSA-N -1 1 190.206 0.799 50 0 biogenic ACAAMM C1CO[C@H](c2nnn[n-]2)C1 83710214 1423840767 /nfs/dbraw/zinc/84/07/67/1423840767.db2.gz ZNBBOXSLVTZCDT-BYPYZUCNSA-N -1 1 140.146 0.051 50 0 ACAAMM c1ccc(Cc2nn[n-]n2)cc1 4293850 1423879533 /nfs/dbraw/zinc/87/95/33/1423879533.db2.gz HHDRWGJJZGJSGZ-UHFFFAOYSA-N -1 1 160.180 0.791 50 0 in-vitro ACAAMM C1CS[C@H](c2nnn[n-]2)C1 87699633 1423890985 /nfs/dbraw/zinc/89/09/85/1423890985.db2.gz HLKHXABCABPKGH-BYPYZUCNSA-N -1 1 156.214 0.768 50 0 ACAAMM c1cc(CN=Nc2nnn[n-]2)ccn1 15938074 1423932781 /nfs/dbraw/zinc/93/27/81/1423932781.db2.gz WYXVZRKMNWBMJO-UHFFFAOYSA-N -1 1 189.182 0.041 50 0 ACAAMM Nc1ccccc1-c1nnn[n-]1 4344222 1423954943 /nfs/dbraw/zinc/95/49/43/1423954943.db2.gz GUCGQKSPWMDAEX-UHFFFAOYSA-N -1 1 161.168 0.449 50 0 ACAAMM C1CS[C@H](c2nnn[n-]2)CS1 86981361 1423965669 /nfs/dbraw/zinc/96/56/69/1423965669.db2.gz AOMCTPIAGCIGHE-BYPYZUCNSA-N -1 1 188.281 0.721 50 0 ACAAMM FCCCc1nnn[n-]1 88025819 1423979166 /nfs/dbraw/zinc/97/91/66/1423979166.db2.gz POWVWZWSZLMPMT-UHFFFAOYSA-N -1 1 130.126 0.102 50 0 ACAAMM CC[C@@H](C)c1nnn[n-]1 20217445 1423982959 /nfs/dbraw/zinc/98/29/59/1423982959.db2.gz YBKMJJDSCFOAMY-SCSAIBSYSA-N -1 1 126.163 0.713 50 0 ACAAMM COc1ccc(-c2nnn[n-]2)cc1N 10335772 1423983700 /nfs/dbraw/zinc/98/37/00/1423983700.db2.gz JGSLJXRLAWOZOV-UHFFFAOYSA-N -1 1 191.194 0.458 50 0 ACAAMM CCc1ccnc(-c2nnn[n-]2)c1 95178046 1423995461 /nfs/dbraw/zinc/99/54/61/1423995461.db2.gz SWPQWGIBORPNFW-UHFFFAOYSA-N -1 1 175.195 0.824 50 0 ACAAMM CC(C)(C)c1nnn[n-]1 20074831 1424021537 /nfs/dbraw/zinc/02/15/37/1424021537.db2.gz ZEKBKTMMBLWNGK-UHFFFAOYSA-N -1 1 126.163 0.497 50 0 in-vitro ACAAMM O=Cc1cccc(-c2nnn[n-]2)c1 38995967 1424071615 /nfs/dbraw/zinc/07/16/15/1424071615.db2.gz GWZICMAGCVWLAY-UHFFFAOYSA-N -1 1 174.163 0.679 50 0 in-vitro ACAAMM C1CS[C@@H](c2nnn[n-]2)CS1 86981363 1424074854 /nfs/dbraw/zinc/07/48/54/1424074854.db2.gz AOMCTPIAGCIGHE-SCSAIBSYSA-N -1 1 188.281 0.721 50 0 ACAAMM Fc1ccc(Cc2nn[n-]n2)cc1 4927473 1424078530 /nfs/dbraw/zinc/07/85/30/1424078530.db2.gz JDPCFNUQAFMWSH-UHFFFAOYSA-N -1 1 178.170 0.930 50 0 ACAAMM C1Cc2[nH]nc(-c3nnn[n-]3)c2C1 38312374 1424089621 /nfs/dbraw/zinc/08/96/21/1424089621.db2.gz LTQYSJKGRPGMPO-UHFFFAOYSA-N -1 1 176.183 0.079 50 0 investigational ACAAMM Cc1csc(Cc2nn[n-]n2)n1 55266149 1424097007 /nfs/dbraw/zinc/09/70/07/1424097007.db2.gz LVGKNFQWQHZQML-UHFFFAOYSA-N -1 1 181.224 0.555 50 0 ACAAMM O=Cc1ccc(-c2nnn[n-]2)cc1 2574371 1424121685 /nfs/dbraw/zinc/12/16/85/1424121685.db2.gz SRGPTCYCHZMFOR-UHFFFAOYSA-N -1 1 174.163 0.679 50 0 ACAAMM COc1ccccc1-c1nnn[n-]1 12360032 1424167247 /nfs/dbraw/zinc/16/72/47/1424167247.db2.gz ANGNJNYCUCJQJV-UHFFFAOYSA-N -1 1 176.179 0.875 50 0 ACAAMM CC(C)(C)C(=O)Nc1nnn[n-]1 6159188 1424200155 /nfs/dbraw/zinc/20/01/55/1424200155.db2.gz MHKOCKKKOPINHS-UHFFFAOYSA-N -1 1 169.188 0.184 50 0 ACAAMM C1CCC(OCc2nnn[n-]2)C1 95126046 1424212771 /nfs/dbraw/zinc/21/27/71/1424212771.db2.gz UWXNJSSBIFCNBA-UHFFFAOYSA-N -1 1 168.200 0.659 50 0 ACAAMM c1ccc(-c2nnn[n-]2)cc1 8461926 1424234071 /nfs/dbraw/zinc/23/40/71/1424234071.db2.gz MARUHZGHZWCEQU-UHFFFAOYSA-N -1 1 146.153 0.867 50 0 in-vitro ACAAMM c1ccc(CCc2nn[n-]n2)cc1 1712722 1424246289 /nfs/dbraw/zinc/24/62/89/1424246289.db2.gz AFVBZUWBUBBTKS-UHFFFAOYSA-N -1 1 174.207 0.985 50 0 in-vitro ACAAMM Clc1cc(-c2nnn[n-]2)ccn1 90397510 1424323788 /nfs/dbraw/zinc/32/37/88/1424323788.db2.gz KUXZJLQJVCDQRG-UHFFFAOYSA-N -1 1 181.586 0.915 50 0 ACAAMM C1CC1Cc1nnn[n-]1 36765486 1424341349 /nfs/dbraw/zinc/34/13/49/1424341349.db2.gz DKBSTNARGKVRBG-UHFFFAOYSA-N -1 1 124.147 0.152 50 0 ACAAMM Nc1ccc(-c2nnn[n-]2)c(F)c1 40350592 1424351300 /nfs/dbraw/zinc/35/13/00/1424351300.db2.gz QKLSISJWXCLYLL-UHFFFAOYSA-N -1 1 179.158 0.588 50 0 ACAAMM Nc1ccc(-c2nnn[n-]2)cc1N 13633668 1424379459 /nfs/dbraw/zinc/37/94/59/1424379459.db2.gz NMSNDQYLVCJWOY-UHFFFAOYSA-N -1 1 176.183 0.031 50 0 ACAAMM CC(C)(C)CC(=O)Nc1nnn[n-]1 6781360 1424392034 /nfs/dbraw/zinc/39/20/34/1424392034.db2.gz IMDKJWGJNJLEEA-UHFFFAOYSA-N -1 1 183.215 0.574 50 0 ACAAMM COc1ccc(N)cc1-c1nnn[n-]1 34929300 1424420413 /nfs/dbraw/zinc/42/04/13/1424420413.db2.gz ASHNOHYZDBGNMO-UHFFFAOYSA-N -1 1 191.194 0.458 50 0 ACAAMM C1CSC[C@@H](c2nnn[n-]2)O1 86986083 1424434831 /nfs/dbraw/zinc/43/48/31/1424434831.db2.gz YULIKEGKEKAMCN-BYPYZUCNSA-N -1 1 172.213 0.004 50 0 ACAAMM C1CC[C@H](CCc2nnn[n-]2)OC1 95126444 1424475309 /nfs/dbraw/zinc/47/53/09/1424475309.db2.gz ZIWCHSOHNCPCGA-SSDOTTSWSA-N -1 1 182.227 0.701 50 0 ACAAMM Oc1ccc(Cc2nn[n-]n2)cc1 10336084 1424477209 /nfs/dbraw/zinc/47/72/09/1424477209.db2.gz MEEDVZNIMBGRPZ-UHFFFAOYSA-N -1 1 176.179 0.496 50 0 ACAAMM OCc1ccc(-c2nnn[n-]2)cc1 12359329 1424483769 /nfs/dbraw/zinc/48/37/69/1424483769.db2.gz YRBYIQONKVQONA-UHFFFAOYSA-N -1 1 176.179 0.359 50 0 ACAAMM Nc1ccc(-c2nnn[n-]2)cc1F 32191209 1424489975 /nfs/dbraw/zinc/48/99/75/1424489975.db2.gz RAORRNPIMYMNAF-UHFFFAOYSA-N -1 1 179.158 0.588 50 0 ACAAMM CCc1cccnc1-c1nnn[n-]1 95178044 1424495759 /nfs/dbraw/zinc/49/57/59/1424495759.db2.gz HNDITGKJEJYRPC-UHFFFAOYSA-N -1 1 175.195 0.824 50 0 ACAAMM Nc1cccc(Cc2nn[n-]n2)c1 82529341 1424506086 /nfs/dbraw/zinc/50/60/86/1424506086.db2.gz SUZKMPLUUBZTSJ-UHFFFAOYSA-N -1 1 175.195 0.373 50 0 in-vitro ACAAMM Cc1cc(C)n(-c2nn[n-]n2)n1 51450 1424580377 /nfs/dbraw/zinc/58/03/77/1424580377.db2.gz AASVQOULNCQDKJ-UHFFFAOYSA-N -1 1 164.172 0.002 50 0 ACAAMM Nc1ccc(-c2nn[n-]n2)cc1 19779350 1424613911 /nfs/dbraw/zinc/61/39/11/1424613911.db2.gz KTPONJJKCBOJCQ-UHFFFAOYSA-N -1 1 161.168 0.449 50 0 in-vitro ACAAMM Nc1ccc(F)cc1-c1nnn[n-]1 95219559 1424644595 /nfs/dbraw/zinc/64/45/95/1424644595.db2.gz YEHZZYRVMWJNHW-UHFFFAOYSA-N -1 1 179.158 0.588 50 0 ACAAMM c1nc(-c2nnn[n-]2)cs1 87588656 1424652833 /nfs/dbraw/zinc/65/28/33/1424652833.db2.gz XABGVTAOFFFFQT-UHFFFAOYSA-N -1 1 153.170 0.323 50 0 ACAAMM c1cncc(-c2nnn[n-]2)c1 156162 1424692161 /nfs/dbraw/zinc/69/21/61/1424692161.db2.gz SECHDFHDDVELCV-UHFFFAOYSA-N -1 1 147.141 0.262 50 0 in-vitro ACAAMM COc1cc(-c2nnn[n-]2)ccc1N 82530388 1424708814 /nfs/dbraw/zinc/70/88/14/1424708814.db2.gz ILSYIUFTDAUKSO-UHFFFAOYSA-N -1 1 191.194 0.458 50 0 ACAAMM COc1ccc(-c2nnn[n-]2)cc1 12360023 1424717853 /nfs/dbraw/zinc/71/78/53/1424717853.db2.gz KZGGHPBTKGLWQL-UHFFFAOYSA-N -1 1 176.179 0.875 50 0 in-vitro ACAAMM Cn1c(Cl)cnc1Cc1nn[n-]n1 95216067 1424729815 /nfs/dbraw/zinc/72/98/15/1424729815.db2.gz YFZMOWUBJXNLGK-UHFFFAOYSA-N -1 1 198.617 0.177 50 0 ACAAMM C1CCC(c2nnn[n-]2)C1 20077639 1424731848 /nfs/dbraw/zinc/73/18/48/1424731848.db2.gz ODXFXWYTQQRYSO-UHFFFAOYSA-N -1 1 138.174 0.857 50 0 in-vitro ACAAMM Nc1cccc(F)c1-c1nnn[n-]1 42191836 1424791082 /nfs/dbraw/zinc/79/10/82/1424791082.db2.gz DHHZBNSJLIUQLD-UHFFFAOYSA-N -1 1 179.158 0.588 50 0 ACAAMM Cc1ccc(-c2nnn[n-]2)cc1N 19092404 1424823015 /nfs/dbraw/zinc/82/30/15/1424823015.db2.gz IHCJPKKACAOHTO-UHFFFAOYSA-N -1 1 175.195 0.757 50 0 in-vitro ACAAMM Cc1cccc(N)c1-c1nnn[n-]1 95213867 1424827375 /nfs/dbraw/zinc/82/73/75/1424827375.db2.gz NQNIKOXHIQYVAK-UHFFFAOYSA-N -1 1 175.195 0.757 50 0 ACAAMM CC(C)(C)OC(=O)NCc1nnn[n-]1 39091278 1424856708 /nfs/dbraw/zinc/85/67/08/1424856708.db2.gz YZFOPEDXXMVAMD-UHFFFAOYSA-N -1 1 199.214 0.224 50 0 in-vitro ACAAMM C1CCN(Cc2nn[n-]n2)CC1 4744701 1424860329 /nfs/dbraw/zinc/86/03/29/1424860329.db2.gz AHXGIVSYYDMAIB-UHFFFAOYSA-N -1 1 167.216 0.186 50 0 ACAAMM C1CCN(Cc2nnn[n-]2)CC1 4744701 1424860338 /nfs/dbraw/zinc/86/03/38/1424860338.db2.gz AHXGIVSYYDMAIB-UHFFFAOYSA-N -1 1 167.216 0.186 50 0 ACAAMM c1cncc(Nc2nn[n-]n2)c1 95234858 1424874698 /nfs/dbraw/zinc/87/46/98/1424874698.db2.gz AEADSMOAMYGFFK-UHFFFAOYSA-N -1 1 162.156 0.338 50 0 ACAAMM CCSc1nnn[n-]1 2170181 1424875360 /nfs/dbraw/zinc/87/53/60/1424875360.db2.gz GONFBOIJNUKKST-UHFFFAOYSA-N -1 1 130.176 0.312 50 0 in-vitro ACAAMM c1ccc(Oc2nn[n-]n2)cc1 6344533 1425935702 /nfs/dbraw/zinc/93/57/02/1425935702.db2.gz UEHGAHXMHNQDIT-UHFFFAOYSA-N -1 1 162.152 0.992 50 0 ACAAMM CN(C)c1cnccc1-c1nnn[n-]1 888094365 1426441075 /nfs/dbraw/zinc/44/10/75/1426441075.db2.gz MMXTVPJWKOPJJX-UHFFFAOYSA-N -1 1 190.210 0.328 50 0 ACAAMM c1ccc(OCc2nn[n-]n2)cc1 6588727 1426665060 /nfs/dbraw/zinc/66/50/60/1426665060.db2.gz OKACIACGQZSZRA-UHFFFAOYSA-N -1 1 176.179 0.779 50 0 in-vitro ACAAMM c1cc(-c2nnn[n-]2)ccn1 336525 1426964895 /nfs/dbraw/zinc/96/48/95/1426964895.db2.gz JMILUUVWLRKJFB-UHFFFAOYSA-N -1 1 147.141 0.262 50 0 in-vitro ACAAMM Cc1ccc(-c2nnn[n-]2)n1C 2537741 1427401551 /nfs/dbraw/zinc/40/15/51/1427401551.db2.gz VDLJXFSNUCPGED-UHFFFAOYSA-N -1 1 163.184 0.514 50 0 in-vitro ACAAMM c1cc(-c2nn[n-]n2)cs1 111006 1429636155 /nfs/dbraw/zinc/63/61/55/1429636155.db2.gz WPLZTNHKMOKNBH-UHFFFAOYSA-N -1 1 152.182 0.928 50 0 in-vitro ACAAMM Cc1cc(C)n2[n-]c(=O)nc2n1 141547948 1169203097 /nfs/dbraw/zinc/20/30/97/1169203097.db2.gz DIKPSOXMJCFGCK-UHFFFAOYSA-N -1 1 164.168 0.447 50 0 ACAAMM c1csc(-c2nnn[n-]2)c1 120906 1430120912 /nfs/dbraw/zinc/12/09/12/1430120912.db2.gz XVVLITRCMAVPPY-UHFFFAOYSA-N -1 1 152.182 0.928 50 0 in-vitro ACAAMM CCOC(=O)c1nnc([C@H](C)O)[n-]1 71049090 571767529 /nfs/dbraw/zinc/76/75/29/571767529.db2.gz PEHOOILBFVEUEV-BYPYZUCNSA-N -1 1 185.183 0.035 50 0 ACAAMM CCOC(=O)c1n[n-]c([C@H](C)O)n1 71049090 571767535 /nfs/dbraw/zinc/76/75/35/571767535.db2.gz PEHOOILBFVEUEV-BYPYZUCNSA-N -1 1 185.183 0.035 50 0 ACAAMM CCOC(=O)c1nnc([C@@H](C)O)[n-]1 71049089 571769384 /nfs/dbraw/zinc/76/93/84/571769384.db2.gz PEHOOILBFVEUEV-SCSAIBSYSA-N -1 1 185.183 0.035 50 0 ACAAMM CCOC(=O)c1n[n-]c([C@@H](C)O)n1 71049089 571769386 /nfs/dbraw/zinc/76/93/86/571769386.db2.gz PEHOOILBFVEUEV-SCSAIBSYSA-N -1 1 185.183 0.035 50 0 ACAAMM O=c1cc(C(F)(F)F)n(CCO)[n-]1 38523708 571849784 /nfs/dbraw/zinc/84/97/84/571849784.db2.gz HUJQCCZQJAMKHH-UHFFFAOYSA-N -1 1 196.128 0.600 50 0 ACAAMM Cc1ncc(CC(=O)[O-])[nH]1 21982898 572682539 /nfs/dbraw/zinc/68/25/39/572682539.db2.gz KDUUAAQFXVENJT-UHFFFAOYSA-N -1 1 140.142 0.345 50 0 ACAAMM CCc1c([O-])nc(NC)[nH]c1=O 82450055 573043886 /nfs/dbraw/zinc/04/38/86/573043886.db2.gz BKNGJMMFTWBUML-UHFFFAOYSA-N -1 1 169.184 0.080 50 0 ACAAMM O=c1cc([O-])nc(C2CCOCC2)[nH]1 82473683 573057621 /nfs/dbraw/zinc/05/76/21/573057621.db2.gz CLDWNIDUAJFVIU-UHFFFAOYSA-N -1 1 196.206 0.370 50 0 ACAAMM O=c1nc([C@@H]2CCCCN2)[n-]o1 82563993 573097605 /nfs/dbraw/zinc/09/76/05/573097605.db2.gz KXKQTFUFGOOYQT-YFKPBYRVSA-N -1 1 169.184 0.590 50 0 ACAAMM CC(C)[C@H](C(=O)[O-])c1nnc[nH]1 108287783 573734715 /nfs/dbraw/zinc/73/47/15/573734715.db2.gz NRZRFCYMYYPTFR-YFKPBYRVSA-N -1 1 169.184 0.629 50 0 ACAAMM Cc1ccnc([N-]S(C)(=O)=O)c1 5260218 486709306 /nfs/dbraw/zinc/70/93/06/486709306.db2.gz CMDZRBZWMPHJMQ-UHFFFAOYSA-N -1 1 186.236 0.762 50 0 ACAAMM CCOCc1nc(C)cc(=O)[n-]1 84062587 486852519 /nfs/dbraw/zinc/85/25/19/486852519.db2.gz SKTUOHPTLNYZPQ-UHFFFAOYSA-N -1 1 168.196 0.615 50 0 ACAAMM COc1ccccc1Cc1nn[n-]n1 197840 1443343522 /nfs/dbraw/zinc/34/35/22/1443343522.db2.gz GOKMCYWOYBMUJR-UHFFFAOYSA-N -1 1 190.206 0.799 50 0 ACAAMM Nc1cccc(-c2nnn[n-]2)c1 4919395 1443388274 /nfs/dbraw/zinc/38/82/74/1443388274.db2.gz FLGISLVJQPPAMV-UHFFFAOYSA-N -1 1 161.168 0.449 50 0 in-vitro ACAAMM Oc1cccc(-c2nnn[n-]2)c1 2548537 1443439792 /nfs/dbraw/zinc/43/97/92/1443439792.db2.gz IZORRBUQWFSCII-UHFFFAOYSA-N -1 1 162.152 0.572 50 0 in-vitro ACAAMM CN(C)c1ccc([P@H](=O)[O-])cc1 5318131 1188765398 /nfs/dbraw/zinc/76/53/98/1188765398.db2.gz LINMPRLLYWXOBB-UHFFFAOYSA-N -1 1 185.163 0.845 50 0 ACAAMM O=C(c1ccccc1)c1nn[n-]n1 5602261 1446505105 /nfs/dbraw/zinc/50/51/05/1446505105.db2.gz IYLAFLZKTGDJQK-UHFFFAOYSA-N -1 1 174.163 0.431 50 0 in-vitro ACAAMM C1CC1c1nnn[n-]1 2559289 1446875283 /nfs/dbraw/zinc/87/52/83/1446875283.db2.gz JOMBXHCJYIMCPC-UHFFFAOYSA-N -1 1 110.120 0.077 50 0 in-vitro ACAAMM COc1cccc(-c2nnn[n-]2)c1 4552835 1447183968 /nfs/dbraw/zinc/18/39/68/1447183968.db2.gz KVMUPWSDGZTZGM-UHFFFAOYSA-N -1 1 176.179 0.875 50 0 in-vitro ACAAMM Fc1ccccc1CNc1nn[n-]n1 22109492 1447334348 /nfs/dbraw/zinc/33/43/48/1447334348.db2.gz SBGXLADBRUANPV-UHFFFAOYSA-N -1 1 193.185 0.951 50 0 ACAAMM Cc1ccc(-c2nnn[n-]2)o1 4355045 1449047419 /nfs/dbraw/zinc/04/74/19/1449047419.db2.gz STGNFTIDRYAADO-UHFFFAOYSA-N -1 1 150.141 0.768 50 0 ACAAMM COc1cc(-c2nn[n-]n2)ccc1O 2784248 1449834642 /nfs/dbraw/zinc/83/46/42/1449834642.db2.gz ODAXBFZKBKYTGD-UHFFFAOYSA-N -1 1 192.178 0.581 50 0 in-vitro ACAAMM CCNc1cnc(-c2nnn[n-]2)cn1 95280994 697630002 /nfs/dbraw/zinc/63/00/02/697630002.db2.gz SPEBBSYRSYPLIB-UHFFFAOYSA-N -1 1 191.198 0.089 50 0 ACAAMM CCNc1cnc(-c2nn[n-]n2)cn1 95280994 697630005 /nfs/dbraw/zinc/63/00/05/697630005.db2.gz SPEBBSYRSYPLIB-UHFFFAOYSA-N -1 1 191.198 0.089 50 0 ACAAMM CCCCc1cc(=O)n2[n-]cnc2n1 139916066 697648575 /nfs/dbraw/zinc/64/85/75/697648575.db2.gz AWSBUPZHHVAQGZ-UHFFFAOYSA-N -1 1 192.222 0.760 50 0 ACAAMM COc1cccc(-c2nn[n-]n2)c1O 6556116 1449952998 /nfs/dbraw/zinc/95/29/98/1449952998.db2.gz SXNADERQKIUXJJ-UHFFFAOYSA-N -1 1 192.178 0.581 50 0 ACAAMM CN1CCn2ccc3nc(=O)[n-]c1c32 12661387 132177451 /nfs/dbraw/zinc/17/74/51/132177451.db2.gz RLBABUJEVKYWJS-UHFFFAOYSA-N -1 1 190.206 0.587 50 0 biogenic ACAAMM O=c1cc([O-])nc2ccccn12 62265 342925306 /nfs/dbraw/zinc/92/53/06/342925306.db2.gz QPMFOBIBWGLUKY-UHFFFAOYSA-N -1 1 162.148 0.227 50 0 ACAAMM CC[C@H]1N[C@@H](C(=O)[O-])CS1 86734 342926282 /nfs/dbraw/zinc/92/62/82/342926282.db2.gz RSZVGLFPGDKTDK-UHNVWZDZSA-N -1 1 161.226 0.512 50 0 ACAAMM O=c1cc([O-])nc2n1CCCCC2 260906 342932419 /nfs/dbraw/zinc/93/24/19/342932419.db2.gz JHFBQUACMMBVQW-UHFFFAOYSA-N -1 1 180.207 0.718 50 0 ACAAMM Cc1cc(=S)[n-]c(=O)[nH]1 330471 342933215 /nfs/dbraw/zinc/93/32/15/342933215.db2.gz LJRQBNQXRFQZGL-UHFFFAOYSA-N -1 1 142.183 0.367 50 0 ACAAMM CC1(C)SCN[C@H]1C(=O)[O-] 402869 342938379 /nfs/dbraw/zinc/93/83/79/342938379.db2.gz PMQQFSDIECYOQV-BYPYZUCNSA-N -1 1 161.226 0.512 50 0 in-vitro ACAAMM CN(C)C(=O)c1ncccc1[O-] 2004445 342966205 /nfs/dbraw/zinc/96/62/05/342966205.db2.gz KNPSJINBUZCDRE-UHFFFAOYSA-N -1 1 166.180 0.489 50 0 ACAAMM CNC(=O)c1ncccc1[O-] 2003742 342966213 /nfs/dbraw/zinc/96/62/13/342966213.db2.gz FGZZGTRXSOYHIF-UHFFFAOYSA-N -1 1 152.153 0.147 50 0 in-vitro ACAAMM Cc1cc([O-])cc(=O)o1 4273393 342990165 /nfs/dbraw/zinc/99/01/65/342990165.db2.gz NSYSSMYQPLSPOD-UHFFFAOYSA-N -1 1 126.111 0.654 50 0 biogenic,in-vitro ACAAMM Cc1[n-]n(C)c(=O)c1C 5375619 343001865 /nfs/dbraw/zinc/00/18/65/343001865.db2.gz CACWZFVIOGIBFP-SCSAIBSYSA-N -1 1 126.159 0.470 50 0 ACAAMM CCc1n[nH]c(SCC(=O)[O-])n1 5686684 343006692 /nfs/dbraw/zinc/00/66/92/343006692.db2.gz AHIZVWLSIUZYEI-UHFFFAOYSA-N -1 1 187.224 0.544 50 0 in-vitro ACAAMM CCc1nnc(SCC(=O)[O-])[nH]1 5686684 343006693 /nfs/dbraw/zinc/00/66/93/343006693.db2.gz AHIZVWLSIUZYEI-UHFFFAOYSA-N -1 1 187.224 0.544 50 0 in-vitro ACAAMM Cc1cc(=O)[nH]c2n[n-]c(=S)n12 6556548 343015166 /nfs/dbraw/zinc/01/51/66/343015166.db2.gz HCODANNGUOSOCH-UHFFFAOYSA-N -1 1 182.208 0.015 50 0 in-vitro ACAAMM Cc1cc(=O)[n-]c(-c2cnccn2)n1 16123766 343043283 /nfs/dbraw/zinc/04/32/83/343043283.db2.gz HGZRUWAFDKWIPP-UHFFFAOYSA-N -1 1 188.190 0.535 50 0 ACAAMM Cn1[n-]c2c(c1=O)CCC2 18306678 343048409 /nfs/dbraw/zinc/04/84/09/343048409.db2.gz SZJOVSKMLWQCDT-YFKPBYRVSA-N -1 1 138.170 0.615 50 0 in-vitro ACAAMM O=c1ccn2[n-]ccc2n1 18551406 343048860 /nfs/dbraw/zinc/04/88/60/343048860.db2.gz VOMNNEDQGFSIIF-UHFFFAOYSA-N -1 1 135.126 0.023 50 0 in-vitro ACAAMM Cc1nc(N)ccc1C(=O)[O-] 20357761 343072025 /nfs/dbraw/zinc/07/20/25/343072025.db2.gz TZZLIARCVQOPQS-UHFFFAOYSA-N -1 1 152.153 0.670 50 0 ACAAMM C[C@H](N)c1ncc(C(=O)[O-])s1 82400171 343601318 /nfs/dbraw/zinc/60/13/18/343601318.db2.gz ZXTOHPCVEPZUIA-VKHMYHEASA-N -1 1 172.209 0.861 50 0 in-vitro ACAAMM Cc1[nH]nc2c1C[C@@H](C(=O)[O-])CC2 90411052 343675162 /nfs/dbraw/zinc/67/51/62/343675162.db2.gz GAEXPQISYGPHGQ-LURJTMIESA-N -1 1 180.207 0.908 50 0 ACAAMM Cc1[nH]nc2c1C[C@H](C(=O)[O-])CC2 90411053 343675188 /nfs/dbraw/zinc/67/51/88/343675188.db2.gz GAEXPQISYGPHGQ-ZCFIWIBFSA-N -1 1 180.207 0.908 50 0 ACAAMM CNC(=O)c1cc([O-])cc(F)c1 95712163 343686004 /nfs/dbraw/zinc/68/60/04/343686004.db2.gz YBZNJVVANADWAV-UHFFFAOYSA-N -1 1 169.155 0.891 50 0 ACAAMM C=C[P@@](=O)([O-])O 4352612 166212175 /nfs/dbraw/zinc/21/21/75/166212175.db2.gz ZTWTYVWXUKTLCP-UHFFFAOYSA-N -1 1 108.033 0.308 50 0 ACAAMM CC([O-])=C1C(=O)CCC1=O 100075344 166236747 /nfs/dbraw/zinc/23/67/47/166236747.db2.gz WYBUYWCJZMQESH-UHFFFAOYSA-N -1 1 140.138 0.124 50 0 ACAAMM CC(=O)C1=C([O-])CCCC1=O 100068139 166236760 /nfs/dbraw/zinc/23/67/60/166236760.db2.gz CHNXDYRMRBQOEF-UHFFFAOYSA-N -1 1 154.165 0.514 50 0 in-vivo ACAAMM CC(=O)C=C(O)CCC(=O)[O-] 100036983 166239879 /nfs/dbraw/zinc/23/98/79/166239879.db2.gz WYEPBHZLDUPIOD-UHFFFAOYSA-N -1 1 158.153 0.399 50 0 endogenous,in-man ACAAMM CC(=O)CC(=O)CCC(=O)[O-] 100036983 166239881 /nfs/dbraw/zinc/23/98/81/166239881.db2.gz WYEPBHZLDUPIOD-UHFFFAOYSA-N -1 1 158.153 0.399 50 0 endogenous,in-man ACAAMM CC(=O)[N-]C(=O)c1ccccc1O 2051 166269657 /nfs/dbraw/zinc/26/96/57/166269657.db2.gz JZWFDVDETGFGFC-UHFFFAOYSA-N -1 1 179.175 0.669 50 0 in-man ACAAMM CC(=O)Nc1nc(C)cc(=O)[n-]1 18119900 166286124 /nfs/dbraw/zinc/28/61/24/166286124.db2.gz ZJOARMJWPCGSBT-UHFFFAOYSA-N -1 1 167.168 0.449 50 0 ACAAMM CC(=O)c1c([O-])cc(C)oc1=O 100028312 166313523 /nfs/dbraw/zinc/31/35/23/166313523.db2.gz SZIGHXZWMADZBW-UHFFFAOYSA-N -1 1 167.140 0.230 50 0 in-man ACAAMM CC(=O)c1c([O-])cc(C)oc1=O 3914109 166316293 /nfs/dbraw/zinc/31/62/93/166316293.db2.gz JEQRBTDTEKWZBW-UHFFFAOYSA-N -1 1 168.148 0.856 50 0 biogenic ACAAMM CC(=O)c1c[nH]c(=S)[n-]c1=O 12336658 166332700 /nfs/dbraw/zinc/33/27/00/166332700.db2.gz DIJACDRUUFIGOD-UHFFFAOYSA-N -1 1 170.193 0.674 50 0 ACAAMM CC(C)(C(=O)[O-])c1cnc[nH]1 34115308 166343973 /nfs/dbraw/zinc/34/39/73/166343973.db2.gz LORNKCPCLAVENK-UHFFFAOYSA-N -1 1 154.169 0.772 50 0 in-vitro ACAAMM CC(C)(C)OC(=O)[C@@H](N)CC(=O)[O-] 2526295 166370517 /nfs/dbraw/zinc/37/05/17/166370517.db2.gz PUWCNJZIFKBDJQ-YFKPBYRVSA-N -1 1 189.211 0.130 50 0 in-vitro ACAAMM CC(C)(C)[P@](=O)([O-])O 1756473 166375109 /nfs/dbraw/zinc/37/51/09/166375109.db2.gz OGDSVONAYZTTDA-UHFFFAOYSA-N -1 1 138.103 0.963 50 0 in-vitro ACAAMM CC(C)(C)c1cc(=O)n2nc[n-]c2n1 104181242 166384563 /nfs/dbraw/zinc/38/45/63/166384563.db2.gz SIDAGOBKADHTRI-UHFFFAOYSA-N -1 1 192.222 0.715 50 0 ACAAMM CC(C)(C)c1n[n-]c(=S)n1N 3277783 166385752 /nfs/dbraw/zinc/38/57/52/166385752.db2.gz BMVRIMOCVZOKME-UHFFFAOYSA-N -1 1 172.257 0.952 50 0 ACAAMM CC(C)(C)c1n[n-]c(=O)o1 5439908 166387560 /nfs/dbraw/zinc/38/75/60/166387560.db2.gz RDYYZFFSCOVWIM-UHFFFAOYSA-N -1 1 142.158 0.660 50 0 ACAAMM CC(C)(C)n1nc[n-]c1=O 95218218 166391242 /nfs/dbraw/zinc/39/12/42/166391242.db2.gz 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195.174 0.747 50 0 ACAAMM COC(=O)c1ccc([O-])c(C=O)c1O 2173735 168133210 /nfs/dbraw/zinc/13/32/10/168133210.db2.gz YYUAKVMGFMRTGB-UHFFFAOYSA-N -1 1 196.158 0.697 50 0 ACAAMM COC(=O)c1c[nH]c(=S)[n-]c1=O 39017897 168135313 /nfs/dbraw/zinc/13/53/13/168135313.db2.gz CJYDGJBWZGMCAG-UHFFFAOYSA-N -1 1 186.192 0.631 50 0 ACAAMM COC(=O)c1cnc(C(C)C)[n-]c1=O 45956982 168136349 /nfs/dbraw/zinc/13/63/49/168136349.db2.gz CQQFGKCKHKBDTJ-UHFFFAOYSA-N -1 1 196.206 0.680 50 0 ACAAMM COC(=O)c1n[n-]c(Cl)n1 42384036 168137353 /nfs/dbraw/zinc/13/73/53/168137353.db2.gz NDZVUEAMBRJIIJ-UHFFFAOYSA-N -1 1 161.548 0.245 50 0 in-vitro ACAAMM COC(=O)c1nc(Cl)n[n-]1 42384036 168137356 /nfs/dbraw/zinc/13/73/56/168137356.db2.gz NDZVUEAMBRJIIJ-UHFFFAOYSA-N -1 1 161.548 0.245 50 0 in-vitro ACAAMM COC(=O)c1ncc([O-])cc1C 224980422 168137428 /nfs/dbraw/zinc/13/74/28/168137428.db2.gz ZGTXLDWNFBIHJH-UHFFFAOYSA-N -1 1 167.164 0.882 50 0 ACAAMM COC(OC)c1n[n-]c(=S)n1C 82238043 168142799 /nfs/dbraw/zinc/14/27/99/168142799.db2.gz 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/nfs/dbraw/zinc/19/74/82/168197482.db2.gz OOHDXRXRRBSSJL-UHFFFAOYSA-N -1 1 170.168 0.563 50 0 ACAAMM CONC(=O)c1ccc(OC)cc1[O-] 58134779 168202537 /nfs/dbraw/zinc/20/25/37/168202537.db2.gz DOROVEJBWMNQNR-UHFFFAOYSA-N -1 1 197.190 0.692 50 0 ACAAMM COc1c[nH]c(=S)[n-]c1=O 18202194 168227279 /nfs/dbraw/zinc/22/72/79/168227279.db2.gz CDFYFTSELDPCJA-UHFFFAOYSA-N -1 1 158.182 0.441 50 0 ACAAMM COc1cc(C(=O)[O-])[nH]n1 72190642 168229630 /nfs/dbraw/zinc/22/96/30/168229630.db2.gz AGPOKZYHRLRMCH-UHFFFAOYSA-N -1 1 142.114 0.117 50 0 in-vitro ACAAMM COc1cc(C=O)c(O)cc1[O-] 16194805 168232695 /nfs/dbraw/zinc/23/26/95/168232695.db2.gz ZFZAFNQYRZGWNK-UHFFFAOYSA-N -1 1 168.148 0.919 50 0 in-vitro ACAAMM COc1ccc(C(=O)C(=O)[O-])c(O)c1 5675584 168244955 /nfs/dbraw/zinc/24/49/55/168244955.db2.gz NBANOCCTBSTANC-UHFFFAOYSA-N -1 1 196.158 0.668 50 0 ACAAMM COc1ccc(-c2cc(=O)[nH][n-]2)cc1 100022006 168247012 /nfs/dbraw/zinc/24/70/12/168247012.db2.gz QOOURZOOVQWRCB-UHFFFAOYSA-N -1 1 190.202 0.919 50 0 ACAAMM COc1ccc(F)cc1[C@H](N)C(=O)[O-] 2582475 168253656 /nfs/dbraw/zinc/25/36/56/168253656.db2.gz HAHPJMDTPGTVGQ-QMMMGPOBSA-N -1 1 199.181 0.919 50 0 in-vitro ACAAMM COc1ccc(F)cc1[C@@H](N)C(=O)[O-] 3676852 168254203 /nfs/dbraw/zinc/25/42/03/168254203.db2.gz HAHPJMDTPGTVGQ-MRVPVSSYSA-N -1 1 199.181 0.919 50 0 in-vitro ACAAMM COc1ccc2c(c1)C(=O)[N-]C(=O)C2 2023740 168261666 /nfs/dbraw/zinc/26/16/66/168261666.db2.gz AIDXWJHKQIWYKP-UHFFFAOYSA-N -1 1 191.186 0.508 50 0 biogenic ACAAMM COc1ccc2c(c1F)[N-]C(=O)C2=O 238366059 168264798 /nfs/dbraw/zinc/26/47/98/168264798.db2.gz RWINKHZAKGPMPJ-UHFFFAOYSA-N -1 1 195.149 0.969 50 0 in-vitro ACAAMM COc1cccc(-c2cc(=O)[nH][n-]2)c1 100322594 168268426 /nfs/dbraw/zinc/26/84/26/168268426.db2.gz MOQBUHRNJINERX-UHFFFAOYSA-N -1 1 190.202 0.919 50 0 ACAAMM COc1cccc2c(=O)cn[n-]c12 8684341 168273108 /nfs/dbraw/zinc/27/31/08/168273108.db2.gz VCZBHAXHTXDOHL-UHFFFAOYSA-N -1 1 176.175 0.932 50 0 ACAAMM COc1cccc2c1C(=O)[N-]C2=O 39291410 168274141 /nfs/dbraw/zinc/27/41/41/168274141.db2.gz BTISPSQFEMIAAA-UHFFFAOYSA-N -1 1 177.159 0.579 50 0 ACAAMM COc1cnc(C)[n-]c1=O 8462128 168280226 /nfs/dbraw/zinc/28/02/26/168280226.db2.gz HNRXBZSZNOSWGH-UHFFFAOYSA-N -1 1 140.142 0.087 50 0 in-vitro ACAAMM COc1cnn(C(C)(C)C)c(=O)c1[O-] 12381791 168281098 /nfs/dbraw/zinc/28/10/98/168281098.db2.gz IISYASUYSMVWOM-UHFFFAOYSA-N -1 1 198.222 0.713 50 0 ACAAMM COc1n[n-]c(Br)n1 67425326 168282269 /nfs/dbraw/zinc/28/22/69/168282269.db2.gz GZNWPBNTUMRPCL-UHFFFAOYSA-N -1 1 177.989 0.576 50 0 in-vitro ACAAMM COc1n[nH]c(C(=O)[O-])c1Cl 96509286 168282776 /nfs/dbraw/zinc/28/27/76/168282776.db2.gz YPNZBNNLAIGEIO-UHFFFAOYSA-N -1 1 176.559 0.770 50 0 ACAAMM CS(=O)(=O)[N-]c1ccccn1 3832588 168293032 /nfs/dbraw/zinc/29/30/32/168293032.db2.gz VWJMXGHSQCIPPX-UHFFFAOYSA-N -1 1 172.209 0.453 50 0 ACAAMM CS(=O)(=O)[N-]c1ccccc1C=O 35855061 168294040 /nfs/dbraw/zinc/29/40/40/168294040.db2.gz BHUPNWLTAGQULX-UHFFFAOYSA-N -1 1 199.231 0.871 50 0 in-vitro ACAAMM CS(=O)(=O)c1nn[n-]c1C(F)F 238856700 168295061 /nfs/dbraw/zinc/29/50/61/168295061.db2.gz WXEPROWYMJVJFI-UHFFFAOYSA-N -1 1 197.166 0.146 50 0 in-vitro ACAAMM CS(=O)(=O)c1n[n-]nc1C(F)F 238856700 168295064 /nfs/dbraw/zinc/29/50/64/168295064.db2.gz WXEPROWYMJVJFI-UHFFFAOYSA-N -1 1 197.166 0.146 50 0 in-vitro ACAAMM CS(=O)(=O)c1ccc([O-])cc1 153757 168295771 /nfs/dbraw/zinc/29/57/71/168295771.db2.gz KECCFSZFXLAGJS-UHFFFAOYSA-N -1 1 172.205 0.796 50 0 ACAAMM CSCCc1n[n-]c(=S)n1N 32919375 168303204 /nfs/dbraw/zinc/30/32/04/168303204.db2.gz ABMIWFDEGNSCSA-UHFFFAOYSA-N -1 1 190.297 0.560 50 0 ACAAMM CSc1nc2[nH]cnc2c(=O)[n-]1 18054278 168313678 /nfs/dbraw/zinc/31/36/78/168313678.db2.gz OTLARBCFYJPBDK-UHFFFAOYSA-N -1 1 182.208 0.368 50 0 ACAAMM CSc1nc(N)cc(=O)[n-]1 18067924 168313992 /nfs/dbraw/zinc/31/39/92/168313992.db2.gz PXYQQKWEFDEUIX-UHFFFAOYSA-N -1 1 157.198 0.074 50 0 in-vitro ACAAMM CSc1[n-]c(=O)nc2nc[nH]c12 6381830 168314116 /nfs/dbraw/zinc/31/41/16/168314116.db2.gz GSIUARFGUJCVDW-UHFFFAOYSA-N -1 1 182.208 0.780 50 0 ACAAMM CSc1nc2c(c(=O)[n-]1)CCC2 17286193 168314138 /nfs/dbraw/zinc/31/41/38/168314138.db2.gz RYFAQTBOTJEQEQ-UHFFFAOYSA-N -1 1 182.248 0.981 50 0 ACAAMM CSc1nc(=O)n2[n-]ccc2n1 80404 168314772 /nfs/dbraw/zinc/31/47/72/168314772.db2.gz DOBWRWWGRZTEHG-UHFFFAOYSA-N -1 1 182.208 0.552 50 0 ACAAMM CSc1nc(C)cc(=O)[n-]1 17957806 168314827 /nfs/dbraw/zinc/31/48/27/168314827.db2.gz OCOHPSHRDKBGOZ-UHFFFAOYSA-N -1 1 156.210 0.800 50 0 in-vitro ACAAMM CSc1nc(O)cc(=O)[n-]1 12371919 168315202 /nfs/dbraw/zinc/31/52/02/168315202.db2.gz AEXCUJUYEZIWJV-UHFFFAOYSA-N -1 1 158.182 0.610 50 0 in-vitro ACAAMM CSc1ncc(C)c(=O)[n-]1 8616644 168315871 /nfs/dbraw/zinc/31/58/71/168315871.db2.gz TVPRITKRWWSQFW-UHFFFAOYSA-N -1 1 156.210 0.800 50 0 ACAAMM CSc1nccc(=O)[n-]1 17946259 168316003 /nfs/dbraw/zinc/31/60/03/168316003.db2.gz UYHSQVMHSFXUOA-UHFFFAOYSA-N -1 1 142.183 0.492 50 0 in-vitro ACAAMM C[C@@H](CC(=O)[O-])N1CCOCC1 19092910 168335390 /nfs/dbraw/zinc/33/53/90/168335390.db2.gz BQIQQUWARIJQJA-ZETCQYMHSA-N -1 1 173.212 0.182 50 0 in-vitro ACAAMM C[C@@H](CN1CCOCC1)C(=O)[O-] 2379806 168346421 /nfs/dbraw/zinc/34/64/21/168346421.db2.gz OGBNXJIZUXXODH-ZETCQYMHSA-N -1 1 173.212 0.039 50 0 in-vitro ACAAMM C[C@@H](Cc1cnc[nH]1)C(=O)[O-] 82843031 168354307 /nfs/dbraw/zinc/35/43/07/168354307.db2.gz ROVDFZZNEMZWJY-YFKPBYRVSA-N -1 1 154.169 0.673 50 0 ACAAMM C[C@@H](N)c1ncc(C(=O)[O-])s1 82400172 168373419 /nfs/dbraw/zinc/37/34/19/168373419.db2.gz ZXTOHPCVEPZUIA-GSVOUGTGSA-N -1 1 172.209 0.861 50 0 in-vitro ACAAMM C[C@H]1N[C@H](C(=O)[O-])CS1 3139036 168671118 /nfs/dbraw/zinc/67/11/18/168671118.db2.gz FHTPNEYXMGZOSH-IMJSIDKUSA-N -1 1 147.199 0.122 50 0 in-vitro ACAAMM C[C@]1(CC(=O)[O-])SC(=O)NC1=O 1255065 168686948 /nfs/dbraw/zinc/68/69/48/168686948.db2.gz CPSUMNMDBDCKMX-ZCFIWIBFSA-N -1 1 189.192 0.203 50 0 ACAAMM Cc1ccc([N-]S(C)(=O)=O)nc1 6306506 168828307 /nfs/dbraw/zinc/82/83/07/168828307.db2.gz IPXZXVIODOYMIB-UHFFFAOYSA-N -1 1 186.236 0.762 50 0 ACAAMM Cc1cccn2c(=O)cc([O-])nc12 95351785 168885200 /nfs/dbraw/zinc/88/52/00/168885200.db2.gz KZDHTEHBHTWMIC-UHFFFAOYSA-N -1 1 176.175 0.709 50 0 in-vitro ACAAMM Cc1nnc(SCCC(=O)[O-])[nH]1 20396132 168925412 /nfs/dbraw/zinc/92/54/12/168925412.db2.gz FCSMOXUAVKGBDP-UHFFFAOYSA-N -1 1 187.224 0.680 50 0 ACAAMM Cc1ncc(C(=O)[O-])n1C 40448696 168961290 /nfs/dbraw/zinc/96/12/90/168961290.db2.gz GHSZJLADCHKTGG-UHFFFAOYSA-N -1 1 140.142 0.427 50 0 in-vitro ACAAMM Cc1ncsc1[C@H](N)C(=O)[O-] 59690663 168982453 /nfs/dbraw/zinc/98/24/53/168982453.db2.gz HEZKOJWSXGFURN-BYPYZUCNSA-N -1 1 172.209 0.536 50 0 in-vitro ACAAMM Cc1oc(=O)cc([O-])c1C 38220192 169006397 /nfs/dbraw/zinc/00/63/97/169006397.db2.gz FADNXPYGPCOODY-UHFFFAOYSA-N -1 1 140.138 0.962 50 0 ACAAMM Cc1oc(CN)cc1C(=O)[O-] 170598532 169009292 /nfs/dbraw/zinc/00/92/92/169009292.db2.gz ZIVCKCXORLVWLW-UHFFFAOYSA-N -1 1 155.153 0.745 50 0 ACAAMM Cc1onc(C(=O)[O-])c1CN(C)C 9355838 169012739 /nfs/dbraw/zinc/01/27/39/169012739.db2.gz MSYDDIVQCCRXQW-UHFFFAOYSA-N -1 1 184.195 0.743 50 0 in-vitro ACAAMM Cc1o[nH]c(=O)c1C(=O)[O-] 14980361 169013692 /nfs/dbraw/zinc/01/36/92/169013692.db2.gz HLHAFGCOLXNPNR-UHFFFAOYSA-N -1 1 143.098 0.387 50 0 ACAAMM Cc1sc(CN)nc1C(=O)[O-] 77264708 169015796 /nfs/dbraw/zinc/01/57/96/169015796.db2.gz PNQVCBYGYKJBLL-UHFFFAOYSA-N -1 1 172.209 0.608 50 0 ACAAMM Cn1c(C(C)(C)O)n[n-]c1=S 16957741 169031494 /nfs/dbraw/zinc/03/14/94/169031494.db2.gz YVCCVRVCSKDXHK-UHFFFAOYSA-N -1 1 173.241 0.705 50 0 ACAAMM Cn1c(N)cc(=O)[n-]c1=S 330417 169033279 /nfs/dbraw/zinc/03/32/79/169033279.db2.gz CIMIOUTTYHCOJU-UHFFFAOYSA-N -1 1 157.198 0.025 50 0 ACAAMM Cn1c(CCO)n[n-]c1=S 95883497 169033772 /nfs/dbraw/zinc/03/37/72/169033772.db2.gz CPGYYARFNDZAOA-UHFFFAOYSA-N -1 1 159.214 0.012 50 0 in-vitro ACAAMM Cn1c2c(c(=S)[n-]c1=O)CCC2 8737541 169035174 /nfs/dbraw/zinc/03/51/74/169035174.db2.gz DCIZSXCAKGKDLN-UHFFFAOYSA-N -1 1 182.248 0.932 50 0 ACAAMM Cn1cccc2[n-]c(=O)nc1-2 13638753 169049425 /nfs/dbraw/zinc/04/94/25/169049425.db2.gz FGDQAKJUQZYHPV-UHFFFAOYSA-N -1 1 149.153 0.626 50 0 ACAAMM Cn1cn[n-]c1=S 4529133 169053617 /nfs/dbraw/zinc/05/36/17/169053617.db2.gz AGWWTUWTOBEQFE-UHFFFAOYSA-N -1 1 115.161 0.478 50 0 in-vitro ACAAMM Cn1cnc2nc(Cl)[n-]c(=O)c21 17820520 169058042 /nfs/dbraw/zinc/05/80/42/169058042.db2.gz HTRDGUDBXFNIOU-UHFFFAOYSA-N -1 1 184.586 0.722 50 0 biogenic ACAAMM Cn1cnc2cc(N)cc(C(=O)[O-])c21 74273363 169058243 /nfs/dbraw/zinc/05/82/43/169058243.db2.gz MRIBCQNOWJKIAP-UHFFFAOYSA-N -1 1 191.190 0.854 50 0 ACAAMM Cn1ncc2c(=O)[n-]c(Cl)nc21 16891208 169064974 /nfs/dbraw/zinc/06/49/74/169064974.db2.gz ZEOTVBXCUMNWLS-UHFFFAOYSA-N -1 1 184.586 0.722 50 0 in-vitro ACAAMM Cn1ncc2nc(Cl)[n-]c(=O)c21 97757493 169066551 /nfs/dbraw/zinc/06/65/51/169066551.db2.gz HEVALVXRWWOOAZ-UHFFFAOYSA-N -1 1 184.586 0.722 50 0 in-vitro ACAAMM Cn1[n-]ccc1=O 100003566 169068065 /nfs/dbraw/zinc/06/80/65/169068065.db2.gz CMXOTACIOGGSNH-UHFFFAOYSA-N -1 1 98.105 0.126 50 0 in-vitro ACAAMM N=CNc1scc2c1C(=O)[N-]C2=O 71405436 169144052 /nfs/dbraw/zinc/14/40/52/169144052.db2.gz WNEUBVSLGZACGP-UHFFFAOYSA-N -1 1 195.203 0.651 50 0 ACAAMM NC(=O)Cn1c(C2CC2)n[n-]c1=S 12505323 169155337 /nfs/dbraw/zinc/15/53/37/169155337.db2.gz YEKSOCPVAZTSBW-UHFFFAOYSA-N -1 1 198.251 0.303 50 0 in-vitro ACAAMM NC(=O)c1c([O-])cccc1F 34498179 169163802 /nfs/dbraw/zinc/16/38/02/169163802.db2.gz DHNYGSKZXMZJIA-UHFFFAOYSA-N -1 1 155.128 0.630 50 0 in-vitro ACAAMM NC(=O)c1c(F)ccc([O-])c1F 39128312 169164580 /nfs/dbraw/zinc/16/45/80/169164580.db2.gz ZZNIADKIUCGMNN-UHFFFAOYSA-N -1 1 173.118 0.769 50 0 ACAAMM Nc1nn(-c2ccccc2)cc1[O-] 103539170 169171480 /nfs/dbraw/zinc/17/14/80/169171480.db2.gz WSBWVJWDQLLHMU-UHFFFAOYSA-N -1 1 175.191 0.348 50 0 ACAAMM [NH3+]CCC[P@](=O)([O-])CCC(=O)[O-] 2129388 169185367 /nfs/dbraw/zinc/18/53/67/169185367.db2.gz KLYFSWRDIBOHEE-UHFFFAOYSA-N -1 1 195.155 0.080 50 0 biogenic ACAAMM NCc1cc(C(=O)[O-])co1 111468 169218752 /nfs/dbraw/zinc/21/87/52/169218752.db2.gz MNWQPEURCPVLIB-UHFFFAOYSA-N -1 1 141.126 0.437 50 0 in-vitro ACAAMM NCc1ccc(C(=O)[O-])o1 4904129 169222109 /nfs/dbraw/zinc/22/21/09/169222109.db2.gz FUHVYJBSPHDDNU-UHFFFAOYSA-N -1 1 141.126 0.437 50 0 in-vitro ACAAMM NCc1nc(CC(=O)[O-])cs1 11887416 169228220 /nfs/dbraw/zinc/22/82/20/169228220.db2.gz GCPVEQHUCJDANR-UHFFFAOYSA-N -1 1 172.209 0.229 50 0 ACAAMM NCc1nc(C(=O)[O-])cs1 1727106 169229364 /nfs/dbraw/zinc/22/93/64/169229364.db2.gz DOIRUXCDSGNCMX-UHFFFAOYSA-N -1 1 158.182 0.300 50 0 in-vitro ACAAMM NCc1nc2cc(C(=O)[O-])ccc2[nH]1 34924677 169229835 /nfs/dbraw/zinc/22/98/35/169229835.db2.gz ZKWGHVWFOZUXHS-UHFFFAOYSA-N -1 1 191.190 0.720 50 0 ACAAMM NCc1ncc(C(=O)[O-])s1 39134505 169230414 /nfs/dbraw/zinc/23/04/14/169230414.db2.gz YEYCMJVDOVUXFX-UHFFFAOYSA-N -1 1 158.182 0.300 50 0 in-vitro ACAAMM NNc1ccc2cnnc-2[n-]1 89157583 169238817 /nfs/dbraw/zinc/23/88/17/169238817.db2.gz WWOFHLIDXGDERX-UHFFFAOYSA-N -1 1 149.157 0.244 50 0 in-vitro ACAAMM NNc1nnc(Cl)cc1C(=O)[O-] 95802930 169239740 /nfs/dbraw/zinc/23/97/40/169239740.db2.gz XYSNHNLTNNUZLI-UHFFFAOYSA-N -1 1 188.574 0.114 50 0 in-vitro ACAAMM NN=c1nncc(-c2ccccc2)[n-]1 5086707 169239839 /nfs/dbraw/zinc/23/98/39/169239839.db2.gz XNMHGSWBLYFSHI-UHFFFAOYSA-N -1 1 187.206 0.824 50 0 in-vitro ACAAMM NS(=O)(=O)c1ccc([O-])cc1F 90712605 169240627 /nfs/dbraw/zinc/24/06/27/169240627.db2.gz IIQUOTJAZIMLKX-UHFFFAOYSA-N -1 1 191.183 0.179 50 0 ACAAMM N[C@@H](C(=O)[O-])c1cc(O)cc(O)c1 2379561 169241969 /nfs/dbraw/zinc/24/19/69/169241969.db2.gz HOOWCUZPEFNHDT-SSDOTTSWSA-N -1 1 183.163 0.182 50 0 in-vitro ACAAMM N[C@@H](C(=O)[O-])c1ccccn1 4204133 169242438 /nfs/dbraw/zinc/24/24/38/169242438.db2.gz JTOBAFRWEGCWGI-ZCFIWIBFSA-N -1 1 152.153 0.166 50 0 in-vitro ACAAMM N[C@@H](C(=O)[O-])c1cscn1 34244160 169243091 /nfs/dbraw/zinc/24/30/91/169243091.db2.gz LHNDLTCCZWUZIS-SCSAIBSYSA-N -1 1 158.182 0.228 50 0 ACAAMM N[C@H](C(=O)[O-])c1cc(O)cc(O)c1 968043 169262553 /nfs/dbraw/zinc/26/25/53/169262553.db2.gz HOOWCUZPEFNHDT-ZETCQYMHSA-N -1 1 183.163 0.182 50 0 in-vivo ACAAMM N[C@H](C(=O)[O-])c1cscn1 34244159 169263199 /nfs/dbraw/zinc/26/31/99/169263199.db2.gz LHNDLTCCZWUZIS-BYPYZUCNSA-N -1 1 158.182 0.228 50 0 ACAAMM N[C@H](C(=O)[O-])c1ccccn1 4202360 169263939 /nfs/dbraw/zinc/26/39/39/169263939.db2.gz JTOBAFRWEGCWGI-LURJTMIESA-N -1 1 152.153 0.166 50 0 in-vitro ACAAMM Nc1c(Cl)nc[n-]c1=O 95929188 169283290 /nfs/dbraw/zinc/28/32/90/169283290.db2.gz LVMZMDMVDWIZAL-UHFFFAOYSA-N -1 1 145.549 0.006 50 0 ACAAMM Nc1cc(=O)[n-]n1-c1ccccc1 6575961 169283606 /nfs/dbraw/zinc/28/36/06/169283606.db2.gz ZRFVUVLAEDLCQE-UHFFFAOYSA-N -1 1 175.191 0.748 50 0 in-vitro ACAAMM Nc1cc(=O)[n-]c(=S)n1C1CC1 12428329 169284333 /nfs/dbraw/zinc/28/43/33/169284333.db2.gz SVOANWVDMFURAX-UHFFFAOYSA-N -1 1 183.236 0.823 50 0 ACAAMM Nc1cc(C(=O)[O-])c2n[nH]cc2c1 45028239 169284976 /nfs/dbraw/zinc/28/49/76/169284976.db2.gz PMABGGGOKOFJCK-UHFFFAOYSA-N -1 1 177.163 0.843 50 0 in-vitro ACAAMM Nc1cc(C(=O)[O-])cc2nc[nH]c12 1304658 169285339 /nfs/dbraw/zinc/28/53/39/169285339.db2.gz QXAFLDMPFNNKQZ-UHFFFAOYSA-N -1 1 177.163 0.843 50 0 ACAAMM Nc1cc(C(=O)[O-])ccn1 1716582 169285680 /nfs/dbraw/zinc/28/56/80/169285680.db2.gz QMKZZQPPJRWDED-UHFFFAOYSA-N -1 1 138.126 0.362 50 0 in-vitro ACAAMM Nc1cc(Cl)[n-]c(=O)n1 1750762 169286485 /nfs/dbraw/zinc/28/64/85/169286485.db2.gz XGKXWYFBNZLIHA-UHFFFAOYSA-N -1 1 145.549 0.006 50 0 in-vitro ACAAMM Nc1ccc([P@@](=O)([O-])O)cc1 1555515 169293174 /nfs/dbraw/zinc/29/31/74/169293174.db2.gz OAOBMEMWHJWPNA-UHFFFAOYSA-N -1 1 173.108 0.072 50 0 in-vitro ACAAMM Nc1ccc([P@](=O)([O-])O)cc1 1555515 169293175 /nfs/dbraw/zinc/29/31/75/169293175.db2.gz OAOBMEMWHJWPNA-UHFFFAOYSA-N -1 1 173.108 0.072 50 0 in-vitro ACAAMM Nc1cccc(-c2cc(=O)[nH][n-]2)c1 100113513 169297162 /nfs/dbraw/zinc/29/71/62/169297162.db2.gz LSOYNQAPMFBFMA-UHFFFAOYSA-N -1 1 175.191 0.493 50 0 in-vitro ACAAMM Nc1ccccc1[P@@](=O)([O-])O 1594775 169298363 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50 0 in-vitro ACAAMM O=C([O-])[C@@H]1C[C@H]1c1cnc[nH]1 39066159 169349829 /nfs/dbraw/zinc/34/98/29/169349829.db2.gz WQKPAJNMNYFENC-RFZPGFLSSA-N -1 1 152.153 0.598 50 0 ACAAMM O=C([O-])[C@@H]1NCc2ccccc21 26896685 169350518 /nfs/dbraw/zinc/35/05/18/169350518.db2.gz OFKFBEJYOHXPIA-MRVPVSSYSA-N -1 1 163.176 0.916 50 0 in-vitro ACAAMM O=C([O-])[C@H]1CCCc2cn[nH]c21 82403172 169352440 /nfs/dbraw/zinc/35/24/40/169352440.db2.gz GILJNJPONUGIHM-LURJTMIESA-N -1 1 166.180 0.914 50 0 in-vitro ACAAMM O=C([O-])[C@H]1CCCc2n[nH]nc21 82852580 169352755 /nfs/dbraw/zinc/35/27/55/169352755.db2.gz IUDLCHGGUCHFAS-BYPYZUCNSA-N -1 1 167.168 0.309 50 0 in-vitro ACAAMM O=C([O-])[C@H]1CCCc2[nH]ncc21 74941673 169353210 /nfs/dbraw/zinc/35/32/10/169353210.db2.gz QCTOLZCFRFGINX-YFKPBYRVSA-N -1 1 166.180 0.914 50 0 in-vitro ACAAMM O=C([O-])[C@H]1NCc2ccccc21 26896687 169354981 /nfs/dbraw/zinc/35/49/81/169354981.db2.gz OFKFBEJYOHXPIA-QMMMGPOBSA-N -1 1 163.176 0.916 50 0 in-vitro ACAAMM O=C([O-])c1cc(CN2CCCC2)on1 16943966 169355290 /nfs/dbraw/zinc/35/52/90/169355290.db2.gz YEBHLKZBPZDURB-UHFFFAOYSA-N -1 1 196.206 0.969 50 0 ACAAMM O=C([O-])c1cc(O)c2n[nH]nc2c1 91301944 169356379 /nfs/dbraw/zinc/35/63/79/169356379.db2.gz AICBDEMSWFCSTO-UHFFFAOYSA-N -1 1 179.135 0.362 50 0 ACAAMM O=C([O-])c1cc(O)cc(=O)o1 75542351 169356556 /nfs/dbraw/zinc/35/65/56/169356556.db2.gz ROYXNGISVJUBSJ-UHFFFAOYSA-N -1 1 156.093 0.044 50 0 in-vitro ACAAMM O=C([O-])c1cc2[nH+]ccn2cc1[O-] 252509998 169357997 /nfs/dbraw/zinc/35/79/97/169357997.db2.gz YZRMVIVQNZBZFG-UHFFFAOYSA-N -1 1 178.147 0.738 50 0 ACAAMM O=C([O-])c1cccc2nc(CO)[nH]c12 62137036 169358582 /nfs/dbraw/zinc/35/85/82/169358582.db2.gz IQYNRXPBINTKQD-UHFFFAOYSA-N -1 1 192.174 0.753 50 0 ACAAMM O=C([O-])c1ccnc2c1CNC2 82404402 169359347 /nfs/dbraw/zinc/35/93/47/169359347.db2.gz GJXMCKJOZSEXLL-UHFFFAOYSA-N -1 1 164.164 0.383 50 0 ACAAMM O=C([O-])c1cnc2c(c1)CNC2 82404385 169359384 /nfs/dbraw/zinc/35/93/84/169359384.db2.gz GWTAOMJVQLTSFN-UHFFFAOYSA-N -1 1 164.164 0.383 50 0 ACAAMM O=C([O-])c1cnc2nc[nH]c2c1 12955779 169359503 /nfs/dbraw/zinc/35/95/03/169359503.db2.gz ZOESYPWVCKOZBH-UHFFFAOYSA-N -1 1 163.136 0.656 50 0 ACAAMM O=C([O-])c1csc2c(=O)nc[nH]c12 91692477 169361057 /nfs/dbraw/zinc/36/10/57/169361057.db2.gz NEKNKGJIFDPCPB-UHFFFAOYSA-N -1 1 196.187 0.683 50 0 in-vitro ACAAMM O=C([O-])c1cnn(-c2ccncc2)c1 35779312 169361094 /nfs/dbraw/zinc/36/10/94/169361094.db2.gz HRKRCTONQOYQPH-UHFFFAOYSA-N -1 1 189.174 0.966 50 0 in-vitro ACAAMM O=c1cc(-c2ccncc2)[n-][nH]1 100102700 169368384 /nfs/dbraw/zinc/36/83/84/169368384.db2.gz VUAAYTSNTDGEQZ-UHFFFAOYSA-N -1 1 161.164 0.306 50 0 ACAAMM O=c1cc(-c2ccccc2)[n-][nH]1 100027106 169368748 /nfs/dbraw/zinc/36/87/48/169368748.db2.gz OXRSFHYBIRFJSF-UHFFFAOYSA-N -1 1 160.176 0.911 50 0 in-vitro ACAAMM O=C1CCCN1CC[P@H](=O)[O-] 4535451 169371701 /nfs/dbraw/zinc/37/17/01/169371701.db2.gz HSPFDUMYLXLKCU-UHFFFAOYSA-N -1 1 177.140 0.076 50 0 ACAAMM O=C1COc2cc([O-])ccc21 1670006 169379095 /nfs/dbraw/zinc/37/90/95/169379095.db2.gz GBDMODVZBPFQKI-UHFFFAOYSA-N -1 1 150.133 0.967 50 0 biogenic,in-vitro ACAAMM O=S1(=O)C=C(O)c2ccccc2[N-]1 62710799 169379212 /nfs/dbraw/zinc/37/92/12/169379212.db2.gz SVNSPVBUFSWFTG-UHFFFAOYSA-N -1 1 197.215 0.625 50 0 ACAAMM [O-]c1coc2cnccc12 25924331 169379738 /nfs/dbraw/zinc/37/97/38/169379738.db2.gz KHRZFVYHKRMYLE-UHFFFAOYSA-N -1 1 135.122 0.657 50 0 in-vitro ACAAMM O=C1Cc2ccccc2C(=O)[N-]1 1601221 169383960 /nfs/dbraw/zinc/38/39/60/169383960.db2.gz QGNQEODJYRGEJX-UHFFFAOYSA-N -1 1 161.160 0.499 50 0 in-vitro ACAAMM O=C1NC(=O)c2c([O-])cccc21 1596248 169384752 /nfs/dbraw/zinc/38/47/52/169384752.db2.gz XXYNZSATHOXXBJ-UHFFFAOYSA-N -1 1 163.132 0.276 50 0 in-vitro ACAAMM O=C1[N-]C(=S)NC1=Cc1ccco1 1648287 169385084 /nfs/dbraw/zinc/38/50/84/169385084.db2.gz GARSQZBFJYWLJC-XQRVVYSFSA-N -1 1 194.215 0.625 50 0 ACAAMM O=C1[N-]C(=O)c2c(F)cccc21 49002076 169385156 /nfs/dbraw/zinc/38/51/56/169385156.db2.gz ROFGDCOBISHGRK-UHFFFAOYSA-N -1 1 165.123 0.709 50 0 in-vitro ACAAMM 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150.133 0.774 50 0 in-vitro ACAAMM O=c1[nH]cc(Cl)cc1[O-] 388202 169417569 /nfs/dbraw/zinc/41/75/69/169417569.db2.gz AJGLCXBDYCEVIE-UHFFFAOYSA-N -1 1 145.545 0.734 50 0 in-vitro ACAAMM O=c1[n-]cncc1Cl 3209701 169417951 /nfs/dbraw/zinc/41/79/51/169417951.db2.gz JPSKJAPKTIXPSV-UHFFFAOYSA-N -1 1 130.534 0.423 50 0 in-vitro ACAAMM O=[P@H]([O-])c1ccccc1 1996013 171003633 /nfs/dbraw/zinc/00/36/33/171003633.db2.gz MLCHBQKMVKNBOV-UHFFFAOYSA-N -1 1 142.094 0.779 50 0 ACAAMM Nc1[nH]c(=O)[n-]c(=S)c1N 2524728 171006263 /nfs/dbraw/zinc/00/62/63/171006263.db2.gz GXWCTUJSEWZPNM-UHFFFAOYSA-N -1 1 158.186 0.009 50 0 in-vitro ACAAMM Cc1ccnc(N)c1C(=O)[O-] 2585537 171008595 /nfs/dbraw/zinc/00/85/95/171008595.db2.gz VLGIIWGQCIFWPV-UHFFFAOYSA-N -1 1 152.153 0.670 50 0 in-vitro ACAAMM O=[P@H]([O-])c1ccccc1O 2807366 171008812 /nfs/dbraw/zinc/00/88/12/171008812.db2.gz CNSKOSGUUUITAD-UHFFFAOYSA-N -1 1 158.093 0.485 50 0 ACAAMM S=c1[n-]c(-c2cnccn2)n[nH]1 3643073 171009341 /nfs/dbraw/zinc/00/93/41/171009341.db2.gz 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113.091 0.926 50 0 in-vitro ACAAMM [O-]c1cccnc1F 2526745 351308969 /nfs/dbraw/zinc/30/89/69/351308969.db2.gz UEQRKEWMEMJXQO-UHFFFAOYSA-N -1 1 113.091 0.926 50 0 in-vitro ACAAMM CCO[P@](C)(=O)[O-] 2557021 351311453 /nfs/dbraw/zinc/31/14/53/351311453.db2.gz UFZOPKFMKMAWLU-UHFFFAOYSA-N -1 1 124.076 0.838 50 0 in-vitro ACAAMM C[C@@H]1N[C@@H](C(=O)[O-])CS1 2565139 351312216 /nfs/dbraw/zinc/31/22/16/351312216.db2.gz FHTPNEYXMGZOSH-QWWZWVQMSA-N -1 1 147.199 0.122 50 0 in-vitro ACAAMM [O-]c1cccc2n[nH]nc12 2571481 351312888 /nfs/dbraw/zinc/31/28/88/351312888.db2.gz JMTMSDXUXJISAY-UHFFFAOYSA-N -1 1 135.126 0.664 50 0 in-vitro ACAAMM O=S(=O)([O-])c1cnccc1O 2576974 351312992 /nfs/dbraw/zinc/31/29/92/351312992.db2.gz AZRCSTMIVMQIPR-UHFFFAOYSA-N -1 1 175.165 0.034 50 0 ACAAMM Cc1cccc([P@@](=O)([O-])O)c1 3086388 351315905 /nfs/dbraw/zinc/31/59/05/351315905.db2.gz PLTITAYELKYVLW-UHFFFAOYSA-N -1 1 172.120 0.798 50 0 ACAAMM Cc1cccc([P@](=O)([O-])O)c1 3086388 351315911 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O=[P@@]([O-])(O)[C@@H]1CCCC[C@H]1O 4670449 351330670 /nfs/dbraw/zinc/33/06/70/351330670.db2.gz UYKPJZCJGSRCFI-PHDIDXHHSA-N -1 1 180.140 0.468 50 0 ACAAMM O=[P@@]([O-])(O)[C@@H]1CCCC[C@@H]1O 4670451 351330715 /nfs/dbraw/zinc/33/07/15/351330715.db2.gz UYKPJZCJGSRCFI-NTSWFWBYSA-N -1 1 180.140 0.468 50 0 ACAAMM O=[P@@]([O-])(O)[C@@H](O)c1ccccc1 4583020 351331233 /nfs/dbraw/zinc/33/12/33/351331233.db2.gz YLVXPXINUWURSG-SSDOTTSWSA-N -1 1 188.119 0.855 50 0 ACAAMM O=[P@@]([O-])(O)[C@H]1CCCC[C@@H]1O 4670450 351331356 /nfs/dbraw/zinc/33/13/56/351331356.db2.gz UYKPJZCJGSRCFI-WDSKDSINSA-N -1 1 180.140 0.468 50 0 ACAAMM c1coc(-c2nnn[n-]2)c1 4693996 351332423 /nfs/dbraw/zinc/33/24/23/351332423.db2.gz OEBGMJBGNZGVJV-UHFFFAOYSA-N -1 1 136.114 0.460 50 0 in-vitro ACAAMM c1coc(-c2nn[n-]n2)c1 4693996 351332427 /nfs/dbraw/zinc/33/24/27/351332427.db2.gz OEBGMJBGNZGVJV-UHFFFAOYSA-N -1 1 136.114 0.460 50 0 in-vitro ACAAMM S=C1[N-]CCS1 5185169 351340623 /nfs/dbraw/zinc/34/06/23/351340623.db2.gz 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