smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cc1ccc(O)c(O)c1)N[O-] 39598162 537835529 /nfs/dbraw/zinc/83/55/29/537835529.db2.gz HLVCUCPRKQVKLQ-UHFFFAOYSA-N -1 3 183.163 0.146 40 30 ACEBHM COC(=O)Cc1ccc([O-])cc1C#N 238393303 582558231 /nfs/dbraw/zinc/55/82/31/582558231.db2.gz AAAHTWQJGFZKFC-UHFFFAOYSA-N -1 3 191.186 0.979 40 30 ACEBHM N[C@@H]1Cc2ccccc2N([O-])C1=O 6117363 132181646 /nfs/dbraw/zinc/18/16/46/132181646.db2.gz HYTRYTZFJVVZAF-SSDOTTSWSA-N -1 3 178.191 0.292 40 30 ACEBHM Cc1nc(N)[n-]c(=O)c1CCCC#N 17039877 343045415 /nfs/dbraw/zinc/04/54/15/343045415.db2.gz GKOZPIIWLLAVPI-UHFFFAOYSA-N -1 3 192.222 0.507 40 30 ACEBHM CCCC1CC(=O)C(O)=C1[O-] 100065949 343710146 /nfs/dbraw/zinc/71/01/46/343710146.db2.gz LFRFNLMDZHTVHB-YUMQZZPRSA-N -1 3 156.181 0.017 40 30 biogenic,in-vitro ACEBHM C#CC[C@@]([O-])(C(=O)OC)C(F)(F)F 91251968 166031174 /nfs/dbraw/zinc/03/11/74/166031174.db2.gz LVSGOCLHIDWNST-ZCFIWIBFSA-N -1 3 196.124 0.476 40 30 ACEBHM C#CC[C@]([O-])(C(=O)OC)C(F)(F)F 91251967 166034165 /nfs/dbraw/zinc/03/41/65/166034165.db2.gz LVSGOCLHIDWNST-LURJTMIESA-N -1 3 196.124 0.476 40 30 ACEBHM C#C[C@H](C)OC[C@H]1C[N-]C(=S)O1 6425521 166037741 /nfs/dbraw/zinc/03/77/41/166037741.db2.gz WUKUBDNVOJGUAD-NKWVEPMBSA-N -1 3 185.248 0.298 40 30 ACEBHM C#C[C@H](C)OC[C@@H]1C[N-]C(=S)O1 6425519 166038225 /nfs/dbraw/zinc/03/82/25/166038225.db2.gz WUKUBDNVOJGUAD-BQBZGAKWSA-N -1 3 185.248 0.298 40 30 ACEBHM C/C(=N/[N-]S(C)(=O)=O)C(C)(C)C 5081727 166050279 /nfs/dbraw/zinc/05/02/79/166050279.db2.gz PMACGDCFDZQGGQ-VURMDHGXSA-N -1 3 192.284 0.958 40 30 ACEBHM C/C(=N/[O-])C(C)(C)O 96061908 166050330 /nfs/dbraw/zinc/05/03/30/166050330.db2.gz QKLLBCGVADVPKD-XQRVVYSFSA-N -1 3 117.148 0.607 40 30 ACEBHM C/C(=N\[N-]S(C)(=O)=O)C(C)(C)C 12417038 166054936 /nfs/dbraw/zinc/05/49/36/166054936.db2.gz PMACGDCFDZQGGQ-SOFGYWHQSA-N -1 3 192.284 0.958 40 30 ACEBHM C=CCN1C(=O)C=C(C)N[C@H]1[S-] 26807206 166177031 /nfs/dbraw/zinc/17/70/31/166177031.db2.gz WJXGLHZBGQNUDE-MRVPVSSYSA-N -1 3 184.264 0.721 40 30 ACEBHM C=CCN1C(=O)C=C(C)N[C@@H]1[S-] 26807199 166177219 /nfs/dbraw/zinc/17/72/19/166177219.db2.gz WJXGLHZBGQNUDE-QMMMGPOBSA-N -1 3 184.264 0.721 40 30 ACEBHM C=CCSc1c[nH]c(=O)[n-]c1=O 14983502 166198369 /nfs/dbraw/zinc/19/83/69/166198369.db2.gz UZLIQOSLBYYUFN-UHFFFAOYSA-N -1 3 184.220 0.341 40 30 ACEBHM C=CCc1c(C)[n-][nH]c1=O 100018767 166200459 /nfs/dbraw/zinc/20/04/59/166200459.db2.gz HSBODWONLBSICL-LURJTMIESA-N -1 3 138.170 0.684 40 30 ACEBHM C=CCc1c(C)[n-][nH]c1=O 100018765 166205567 /nfs/dbraw/zinc/20/55/67/166205567.db2.gz HSBODWONLBSICL-ZCFIWIBFSA-N -1 3 138.170 0.684 40 30 ACEBHM C=CCc1c[nH]c(=S)[n-]c1=O 18211444 166208242 /nfs/dbraw/zinc/20/82/42/166208242.db2.gz AABSUBJWMMNFQZ-UHFFFAOYSA-N -1 3 168.221 0.787 40 30 ACEBHM C=CCc1cnc(N)[n-]c1=O 18207436 166208558 /nfs/dbraw/zinc/20/85/58/166208558.db2.gz YGHCWKJEGOKRFZ-UHFFFAOYSA-N -1 3 151.169 0.081 40 30 ACEBHM C=CCn1cnc2c(=O)[n-]cnc21 8616262 166211038 /nfs/dbraw/zinc/21/10/38/166211038.db2.gz LKEWNZGCVDETOD-UHFFFAOYSA-N -1 3 176.179 0.306 40 30 ACEBHM CC(=N/[O-])/C(C)=N\OCCO 28294677 166229820 /nfs/dbraw/zinc/22/98/20/166229820.db2.gz OSXTUIDVWYUNOO-SFECMWDFSA-N -1 3 160.173 0.221 40 30 ACEBHM CC(=N/[O-])/C(C)=N\O 100037708 166230338 /nfs/dbraw/zinc/23/03/38/166230338.db2.gz JGUQDUKBUKFFRO-GLIMQPGKSA-N -1 3 116.120 0.687 40 30 ACEBHM CC(/C=N/[O-])=N/N=C(C)/C=N/O 195528943 166231036 /nfs/dbraw/zinc/23/10/36/166231036.db2.gz NYVNCKYWGBTIGE-FLMLXDDXSA-N -1 3 170.172 0.743 40 30 ACEBHM CC(/C=N/O)=N/N=C(C)/C=N/[O-] 195528943 166231038 /nfs/dbraw/zinc/23/10/38/166231038.db2.gz NYVNCKYWGBTIGE-FLMLXDDXSA-N -1 3 170.172 0.743 40 30 ACEBHM CC(=N[O-])C(C)(C)O 254827320 166231225 /nfs/dbraw/zinc/23/12/25/166231225.db2.gz QKLLBCGVADVPKD-UHFFFAOYSA-N -1 3 117.148 0.607 40 30 ACEBHM CC(=N[O-])C(C)N=N 256018608 166231262 /nfs/dbraw/zinc/23/12/62/166231262.db2.gz VEQOXYPNHHHMBQ-NHFSYCOQSA-N -1 3 115.136 0.171 40 30 ACEBHM CC(/C=N/O)=N/[O-] 100011001 166231541 /nfs/dbraw/zinc/23/15/41/166231541.db2.gz KFTHGQZJWAXFGG-HZDAAVBUSA-N -1 3 102.093 0.297 40 30 ACEBHM CC(=O)c1[n-]c(C)nc1C#N 68591863 166314401 /nfs/dbraw/zinc/31/44/01/166314401.db2.gz JZDWUXYSBCBLDK-UHFFFAOYSA-N -1 3 149.153 0.792 40 30 ACEBHM CC(=O)c1nc(C)[n-]c1C#N 68591863 166314403 /nfs/dbraw/zinc/31/44/03/166314403.db2.gz JZDWUXYSBCBLDK-UHFFFAOYSA-N -1 3 149.153 0.792 40 30 ACEBHM CC(C)(/C=N/[O-])NO 100004020 166337715 /nfs/dbraw/zinc/33/77/15/166337715.db2.gz XPILJIJVKYOKOE-HWKANZROSA-N -1 3 118.136 0.204 40 30 ACEBHM CC(C)(/C=N\[O-])NO 17224096 166337751 /nfs/dbraw/zinc/33/77/51/166337751.db2.gz XPILJIJVKYOKOE-HYXAFXHYSA-N -1 3 118.136 0.204 40 30 ACEBHM CC(C)(/C=N\O)SC(=S)[N-]N 5379375 166338972 /nfs/dbraw/zinc/33/89/72/166338972.db2.gz MXXPCXXXGPCGAN-CLTKARDFSA-N -1 3 193.297 0.706 40 30 ACEBHM CC(C)(C=N[O-])NO 256124619 166391365 /nfs/dbraw/zinc/39/13/65/166391365.db2.gz XPILJIJVKYOKOE-UHFFFAOYSA-N -1 3 118.136 0.204 40 30 ACEBHM CCCn1ccc(C(=O)N[O-])n1 96527708 167119415 /nfs/dbraw/zinc/11/94/15/167119415.db2.gz WFTNQZACJDGHHP-UHFFFAOYSA-N -1 3 169.184 0.412 40 30 ACEBHM CCN([O-])C(C)=O 5138424 167196063 /nfs/dbraw/zinc/19/60/63/167196063.db2.gz WSOZCKLPMDVDDK-UHFFFAOYSA-N -1 3 103.121 0.244 40 30 ACEBHM CCOC(=O)C([O-])=CC#N 2585913 167320602 /nfs/dbraw/zinc/32/06/02/167320602.db2.gz XGTZSVQFCSDHEK-UHFFFAOYSA-N -1 3 141.126 0.032 40 30 ACEBHM CCOC(=O)C([O-])=C(C)C#N 238291367 167321011 /nfs/dbraw/zinc/32/10/11/167321011.db2.gz GNTYOZUCPGSZKY-UHFFFAOYSA-N -1 3 154.145 0.237 40 30 ACEBHM COC(=O)c1[n-]cnc1CC#N 75546580 168137942 /nfs/dbraw/zinc/13/79/42/168137942.db2.gz CQEDFPODTPSGIJ-UHFFFAOYSA-N -1 3 165.152 0.262 40 30 ACEBHM COC(=O)c1nc[n-]c1CC#N 75546580 168137944 /nfs/dbraw/zinc/13/79/44/168137944.db2.gz CQEDFPODTPSGIJ-UHFFFAOYSA-N -1 3 165.152 0.262 40 30 ACEBHM COc1cc(C(=O)NO)ccc1[O-] 5497371 168228959 /nfs/dbraw/zinc/22/89/59/168228959.db2.gz XLINSLFJJZQYSZ-UHFFFAOYSA-N -1 3 183.163 0.520 40 30 ACEBHM COc1ccc(C=N[O-])nc1OC 255971409 168247501 /nfs/dbraw/zinc/24/75/01/168247501.db2.gz FGIMNFLPYRRIJH-UHFFFAOYSA-N -1 3 182.179 0.907 40 30 ACEBHM COc1cccc(OC)c1/C(N)=N/[O-] 8210662 168271637 /nfs/dbraw/zinc/27/16/37/168271637.db2.gz WTEALACSROTXMU-UHFFFAOYSA-N -1 3 196.206 0.798 40 30 ACEBHM Cc1ccccc1C([N+](=O)[O-])=[N+]([O-])[O-] 95116269 168882922 /nfs/dbraw/zinc/88/29/22/168882922.db2.gz BOQBXIPYFNVOCK-UHFFFAOYSA-N -1 3 196.162 0.918 40 30 ACEBHM N#CCc1ccc([O-])cn1 47818709 169103659 /nfs/dbraw/zinc/10/36/59/169103659.db2.gz MUMAFHDKGMPTFP-UHFFFAOYSA-N -1 3 134.138 0.853 40 30 ACEBHM N#Cc1cc2cc[nH]c(=O)c2[n-]c1=O 169681456 169118234 /nfs/dbraw/zinc/11/82/34/169118234.db2.gz ZFLMOYFGWIKILD-UHFFFAOYSA-N -1 3 187.158 0.500 40 30 ACEBHM N#Cc1ccc(O)c([O-])c1O 2581329 169122756 /nfs/dbraw/zinc/12/27/56/169122756.db2.gz GPXIMVVEQNCDGW-UHFFFAOYSA-N -1 3 151.121 0.675 40 30 ACEBHM N#Cc1ccc2c(c1)C(=O)[N-]C2=O 26893296 169123401 /nfs/dbraw/zinc/12/34/01/169123401.db2.gz QHDMHBFJCZJMHD-UHFFFAOYSA-N -1 3 172.143 0.442 40 30 ACEBHM N#Cc1cccc2c1[N-]C(=O)C2=O 19263410 169125787 /nfs/dbraw/zinc/12/57/87/169125787.db2.gz AWSOJTKFTDURRW-UHFFFAOYSA-N -1 3 172.143 0.693 40 30 ACEBHM N#Cc1ccnc(=S)[n-]1 72206912 169126942 /nfs/dbraw/zinc/12/69/42/169126942.db2.gz SKEOFJGCGAOJAR-UHFFFAOYSA-N -1 3 137.167 0.637 40 30 ACEBHM N=C([S-])NN=Cc1ccco1 5548945 169132794 /nfs/dbraw/zinc/13/27/94/169132794.db2.gz ZLHKUOXVUSHCLN-YWEYNIOJSA-N -1 3 169.209 0.858 40 30 ACEBHM NC([S-])=C1C=CC=CC1=O 100795747 169132805 /nfs/dbraw/zinc/13/28/05/169132805.db2.gz CCOQILLODLHPSO-FNORWQNLSA-N -1 3 153.206 0.782 40 30 ACEBHM N/C(=N\O)NN=Cc1ccccc1[O-] 6513730 169132853 /nfs/dbraw/zinc/13/28/53/169132853.db2.gz XKXGOQZSTRVCBQ-BJMVGYQFSA-N -1 3 194.194 0.020 40 30 ACEBHM NC([S-])=C1C=CC=CC1=O 100795745 169132875 /nfs/dbraw/zinc/13/28/75/169132875.db2.gz CCOQILLODLHPSO-ALCCZGGFSA-N -1 3 153.206 0.782 40 30 ACEBHM N=C([S-])NN=Cc1ncccc1[O-] 6092214 169133019 /nfs/dbraw/zinc/13/30/19/169133019.db2.gz ISFBDLBZPVCEKD-ONNFQVAWSA-N -1 3 196.235 0.366 40 30 ACEBHM N=C([S-])NN=Cc1ncccc1O 6092214 169133021 /nfs/dbraw/zinc/13/30/21/169133021.db2.gz ISFBDLBZPVCEKD-ONNFQVAWSA-N -1 3 196.235 0.366 40 30 ACEBHM NC(=S)N=NCc1ccc([O-])cn1 5842942 169133561 /nfs/dbraw/zinc/13/35/61/169133561.db2.gz LJHGXGDHNOZLFT-XCVCLJGOSA-N -1 3 196.235 0.366 40 30 ACEBHM N=C([S-])NN=Cc1ccc(O)cn1 5842942 169133563 /nfs/dbraw/zinc/13/35/63/169133563.db2.gz LJHGXGDHNOZLFT-XCVCLJGOSA-N -1 3 196.235 0.366 40 30 ACEBHM N/C(=N\[O-])C(=O)c1ccccc1 1707609 169133681 /nfs/dbraw/zinc/13/36/81/169133681.db2.gz VPKHPBNAVHQDCM-UHFFFAOYSA-N -1 3 164.164 0.616 40 30 ACEBHM NN=C1C(=O)N([O-])c2ccccc21 104058199 169135259 /nfs/dbraw/zinc/13/52/59/169135259.db2.gz HOLFXKGGZWGGIL-JXMROGBWSA-N -1 3 177.163 0.085 40 30 ACEBHM NC(N=O)NN=Cc1ccccc1[O-] 5813478 169143217 /nfs/dbraw/zinc/14/32/17/169143217.db2.gz XKXGOQZSTRVCBQ-YHYXMXQVSA-N -1 3 194.194 0.229 40 30 ACEBHM N=C1C=CC(=O)C(C(=O)[O-])=C1 39066096 169143268 /nfs/dbraw/zinc/14/32/68/169143268.db2.gz KXVMTWOQHOHKPO-UHFFFAOYSA-N -1 3 151.121 0.156 40 30 in-vitro ACEBHM N[C@H](Cc1ccc(O)cc1)/C([O-])=N/O 25668065 169267815 /nfs/dbraw/zinc/26/78/15/169267815.db2.gz GPMWEYVOEWNYSK-MRVPVSSYSA-N -1 3 196.206 0.608 40 30 ACEBHM Nc1ccc(C(=O)NO)c([O-])c1 4362864 169290998 /nfs/dbraw/zinc/29/09/98/169290998.db2.gz WHDQRCJAQZXAAX-UHFFFAOYSA-N -1 3 168.152 0.093 40 30 ACEBHM Nc1ccc([O-])c(C(=O)NO)c1 22073616 169292718 /nfs/dbraw/zinc/29/27/18/169292718.db2.gz ICOMDUSNRQQIOT-UHFFFAOYSA-N -1 3 168.152 0.093 40 30 ACEBHM [O-]/N=C/c1ncccc1O 17355132 169313879 /nfs/dbraw/zinc/31/38/79/169313879.db2.gz JUOUALUXPLOLFO-XBXARRHUSA-N -1 3 138.126 0.595 40 30 ACEBHM [O-]c1cccnc1/C=N/O 17355132 169313880 /nfs/dbraw/zinc/31/38/80/169313880.db2.gz JUOUALUXPLOLFO-XBXARRHUSA-N -1 3 138.126 0.595 40 30 ACEBHM [O-]/N=C1/C=CC=C/C1=N\O 104255909 169314095 /nfs/dbraw/zinc/31/40/95/169314095.db2.gz IHTHUSLLQDXORN-CGXWXWIYSA-N -1 3 138.126 0.773 40 30 ACEBHM [O-]/N=C1\C=CC=C\C1=N\O 104255909 169314097 /nfs/dbraw/zinc/31/40/97/169314097.db2.gz IHTHUSLLQDXORN-CGXWXWIYSA-N -1 3 138.126 0.773 40 30 ACEBHM [O-]/N=C/c1cc[nH]n1 5613512 169314229 /nfs/dbraw/zinc/31/42/29/169314229.db2.gz UIWLGDMTACIZKV-ZZXKWVIFSA-N -1 3 111.104 0.218 40 30 ACEBHM [O-]/N=C1\C=CC=C\C1=N/O 17952466 169314475 /nfs/dbraw/zinc/31/44/75/169314475.db2.gz IHTHUSLLQDXORN-KQQUZDAGSA-N -1 3 138.126 0.773 40 30 ACEBHM [O-]/N=C/c1nnc2n1CCC2 72206971 169314559 /nfs/dbraw/zinc/31/45/59/169314559.db2.gz VICDNNPUCDVPSP-QPJJXVBHSA-N -1 3 152.157 0.032 40 30 ACEBHM [O-]/N=C/c1ccnnc1 100468496 169314644 /nfs/dbraw/zinc/31/46/44/169314644.db2.gz BVWFRNXTCZGTLJ-XBXARRHUSA-N -1 3 123.115 0.285 40 30 ACEBHM [O-]/N=C1/C=CC=C/C1=N/O 104255916 169314683 /nfs/dbraw/zinc/31/46/83/169314683.db2.gz IHTHUSLLQDXORN-SFECMWDFSA-N -1 3 138.126 0.773 40 30 ACEBHM [O-]/N=C1\CCCCn2cnnc21 96509918 169315051 /nfs/dbraw/zinc/31/50/51/169315051.db2.gz VTAUBIZCHCGWJP-UXBLZVDNSA-N -1 3 166.184 0.640 40 30 ACEBHM [O-]/N=C1\CCCn2cnnc21 96509907 169315109 /nfs/dbraw/zinc/31/51/09/169315109.db2.gz ITWWFMSKBLWKFB-WEVVVXLNSA-N -1 3 152.157 0.250 40 30 ACEBHM [O-]/N=C\c1ncccc1O 104058773 169315168 /nfs/dbraw/zinc/31/51/68/169315168.db2.gz JUOUALUXPLOLFO-YWEYNIOJSA-N -1 3 138.126 0.595 40 30 ACEBHM [O-]c1cccnc1/C=N\O 104058773 169315169 /nfs/dbraw/zinc/31/51/69/169315169.db2.gz JUOUALUXPLOLFO-YWEYNIOJSA-N -1 3 138.126 0.595 40 30 ACEBHM [O-]/N=C\c1ccc(O)c(O)c1 5723016 169315199 /nfs/dbraw/zinc/31/51/99/169315199.db2.gz NUFMSECAGOXHAV-YWEYNIOJSA-N -1 3 153.137 0.906 40 30 ACEBHM [O-]/N=C\c1cccc(/C=N\O)n1 101376843 169315327 /nfs/dbraw/zinc/31/53/27/169315327.db2.gz JBWQJYCKKIWNAM-XEQVNJCQSA-N -1 3 165.152 0.698 40 30 ACEBHM O=C(C[C@H](NO)c1ccccc1)N[O-] 5299179 169321367 /nfs/dbraw/zinc/32/13/67/169321367.db2.gz SSKLEYVXZCZTNE-QMMMGPOBSA-N -1 3 196.206 0.602 40 30 ACEBHM O=C(COc1ccccc1)N[O-] 5729544 169321420 /nfs/dbraw/zinc/32/14/20/169321420.db2.gz NUWNUNRECZGDII-UHFFFAOYSA-N -1 3 167.164 0.571 40 30 ACEBHM O=C(C[C@@H](NO)c1ccccc1)N[O-] 5299177 169321925 /nfs/dbraw/zinc/32/19/25/169321925.db2.gz SSKLEYVXZCZTNE-MRVPVSSYSA-N -1 3 196.206 0.602 40 30 ACEBHM O=C(Cc1cncs1)N[O-] 217594781 169323008 /nfs/dbraw/zinc/32/30/08/169323008.db2.gz XAXMTMQEOLPYCE-UHFFFAOYSA-N -1 3 158.182 0.191 40 30 ACEBHM O=C(N[O-])[C@H](O)c1ccccc1 5139005 169329721 /nfs/dbraw/zinc/32/97/21/169329721.db2.gz MLFRTFJESPROFS-SSDOTTSWSA-N -1 3 167.164 0.225 40 30 ACEBHM O=C(N[O-])[C@@H](O)c1ccccc1 5139000 169329725 /nfs/dbraw/zinc/32/97/25/169329725.db2.gz MLFRTFJESPROFS-ZETCQYMHSA-N -1 3 167.164 0.225 40 30 ACEBHM O=C(N[O-])[C@@H]1CCCC[C@@H]1O 5385421 169330108 /nfs/dbraw/zinc/33/01/08/169330108.db2.gz QUZYEUWAFAWHQG-RITPCOANSA-N -1 3 159.185 0.043 40 30 ACEBHM O=C(N[O-])[C@@H]1CCCC[C@H]1O 5385422 169330192 /nfs/dbraw/zinc/33/01/92/169330192.db2.gz QUZYEUWAFAWHQG-PHDIDXHHSA-N -1 3 159.185 0.043 40 30 ACEBHM O=C(N[O-])[C@H]1CCCC[C@@H]1O 5385423 169330370 /nfs/dbraw/zinc/33/03/70/169330370.db2.gz QUZYEUWAFAWHQG-WDSKDSINSA-N -1 3 159.185 0.043 40 30 ACEBHM O=C(N[O-])[C@H]1CCCC[C@H]1O 5385424 169330557 /nfs/dbraw/zinc/33/05/57/169330557.db2.gz QUZYEUWAFAWHQG-NTSWFWBYSA-N -1 3 159.185 0.043 40 30 ACEBHM O=C(N[O-])c1cc(C(F)(F)F)no1 217595792 169331623 /nfs/dbraw/zinc/33/16/23/169331623.db2.gz MMUKBZMOHDZJHI-UHFFFAOYSA-N -1 3 196.084 0.812 40 30 ACEBHM O=C(NO)c1cccc(O)c1[O-] 5485896 169331636 /nfs/dbraw/zinc/33/16/36/169331636.db2.gz FIDAFVPRXYXHSB-UHFFFAOYSA-N -1 3 169.136 0.217 40 30 ACEBHM O=C1C=CC(=N[O-])C=C1 1669666 169366697 /nfs/dbraw/zinc/36/66/97/169366697.db2.gz KMGMCLWJFCGWFI-UHFFFAOYSA-N -1 3 123.111 0.512 40 30 in-vitro ACEBHM O=C1C=CC(=O)c2[n-]c(=O)ccc21 17421250 169366724 /nfs/dbraw/zinc/36/67/24/169366724.db2.gz JXTKZMFPFKZRHP-UHFFFAOYSA-N -1 3 175.143 0.722 40 30 ACEBHM O=C1CN(/N=C\c2ccco2)C(=O)[N-]1 4777947 169376978 /nfs/dbraw/zinc/37/69/78/169376978.db2.gz NCGVWKPKKHWQJA-WTKPLQERSA-N -1 3 193.162 0.165 40 30 ACEBHM O=C1CN(/N=C/c2ccco2)C(=O)[N-]1 1668244 169377132 /nfs/dbraw/zinc/37/71/32/169377132.db2.gz NCGVWKPKKHWQJA-RUDMXATFSA-N -1 3 193.162 0.165 40 30 ACEBHM O=C1NC(=O)C(c2ccccc2)=C1[O-] 31659386 169385528 /nfs/dbraw/zinc/38/55/28/169385528.db2.gz VISOTGQYFFULBK-UHFFFAOYSA-N -1 3 189.170 0.612 40 30 ACEBHM O=C1[N-]N(C2CCCCC2)NO1 8579367 169388487 /nfs/dbraw/zinc/38/84/87/169388487.db2.gz HACFMEJPXHSYLH-UHFFFAOYSA-N -1 3 171.200 0.696 40 30 ACEBHM O=CC(=C[O-])C1CC1 39411183 169396156 /nfs/dbraw/zinc/39/61/56/169396156.db2.gz VBCCGADSHYLTSF-UHFFFAOYSA-N -1 3 112.128 0.410 40 30 ACEBHM N#Cc1c([O-])cccc1O 2581328 171008379 /nfs/dbraw/zinc/00/83/79/171008379.db2.gz IEQIEHQVSNLTNH-UHFFFAOYSA-N -1 3 135.122 0.969 40 30 ACEBHM CN(C)c1nc(N=[N+]=[N-])n[n-]1 17024977 171030922 /nfs/dbraw/zinc/03/09/22/171030922.db2.gz HWHUQDDLVPWOFX-UHFFFAOYSA-N -1 3 153.149 0.813 40 30 ACEBHM N#Cc1ccccc1CNCC(=O)[O-] 35385220 171059267 /nfs/dbraw/zinc/05/92/67/171059267.db2.gz OTMQYMKMIPZSNJ-UHFFFAOYSA-N -1 3 190.202 0.732 40 30 ACEBHM N#Cc1c(N)cccc1[O-] 88189755 171133317 /nfs/dbraw/zinc/13/33/17/171133317.db2.gz OHWLLJVCMPIKBB-UHFFFAOYSA-N -1 3 134.138 0.846 40 30 ACEBHM N#Cc1c(F)ccc(N)c1[O-] 97447168 171142387 /nfs/dbraw/zinc/14/23/87/171142387.db2.gz XAHJIQMDDSREIW-UHFFFAOYSA-N -1 3 152.128 0.985 40 30 ACEBHM N#Cc1c2[nH]cccc-2[n-]c1=O 100853671 171159900 /nfs/dbraw/zinc/15/99/00/171159900.db2.gz AVSFXNNHHTWVEH-RXMQYKEDSA-N -1 3 159.148 0.641 40 30 ACEBHM CC(=O)Nc1n[n-]c([N+](=O)[O-])n1 39240488 171189099 /nfs/dbraw/zinc/18/90/99/171189099.db2.gz UPQYJCSFSDYDLE-UHFFFAOYSA-N -1 3 171.116 0.321 40 30 ACEBHM CC(=O)Nc1nc([N+](=O)[O-])n[n-]1 39240488 171189102 /nfs/dbraw/zinc/18/91/02/171189102.db2.gz UPQYJCSFSDYDLE-UHFFFAOYSA-N -1 3 171.116 0.321 40 30 ACEBHM C#C[C@@H](C)OC[C@@H]1C[N-]C(=S)O1 6442495 171205416 /nfs/dbraw/zinc/20/54/16/171205416.db2.gz WUKUBDNVOJGUAD-RQJHMYQMSA-N -1 3 185.248 0.298 40 30 ACEBHM C#C[C@@H](C)OC[C@H]1C[N-]C(=S)O1 6442497 171205458 /nfs/dbraw/zinc/20/54/58/171205458.db2.gz WUKUBDNVOJGUAD-RNFRBKRXSA-N -1 3 185.248 0.298 40 30 ACEBHM C=C(CN(C)C)C(=O)[O-] 1712882 171207363 /nfs/dbraw/zinc/20/73/63/171207363.db2.gz GANOKKCPYBWVRC-UHFFFAOYSA-N -1 3 129.159 0.189 40 30 in-vitro ACEBHM N#Cc1c2[nH]cccc-2[n-]c1=O 2032501 171213006 /nfs/dbraw/zinc/21/30/06/171213006.db2.gz AVSFXNNHHTWVEH-YFKPBYRVSA-N -1 3 159.148 0.641 40 30 ACEBHM NC(=O)COc1ccc(C=N[O-])cc1 252425523 325635133 /nfs/dbraw/zinc/63/51/33/325635133.db2.gz OCSCKHIJSTUWGF-UHFFFAOYSA-N -1 3 194.190 0.359 40 30 ACEBHM CCCCC[C@@]1(C=O)NC(=O)[N-]C1=O 1602404 342951169 /nfs/dbraw/zinc/95/11/69/342951169.db2.gz ZLFBMVZKWGDNMU-VIFPVBQESA-N -1 3 198.222 0.344 40 30 ACEBHM CCCCC[C@]1(C=O)NC(=O)[N-]C1=O 4429724 342992041 /nfs/dbraw/zinc/99/20/41/342992041.db2.gz ZLFBMVZKWGDNMU-SECBINFHSA-N -1 3 198.222 0.344 40 30 ACEBHM CCC(CC)C(=O)NCC(=O)N[O-] 5138364 342999142 /nfs/dbraw/zinc/99/91/42/342999142.db2.gz YAPCTKJFLMZMTA-UHFFFAOYSA-N -1 3 188.227 0.044 40 30 ACEBHM Cc1nc(N)[n-]c(=O)c1CCCS 8627351 343019106 /nfs/dbraw/zinc/01/91/06/343019106.db2.gz IMRUBSYIQNJRMC-UHFFFAOYSA-N -1 3 199.279 0.523 40 30 ACEBHM Cc1nc(N)[n-]c(=O)c1CCS 8627352 343019167 /nfs/dbraw/zinc/01/91/67/343019167.db2.gz JEFAFADFYQCISU-UHFFFAOYSA-N -1 3 185.252 0.133 40 30 ACEBHM CCCC1CC(=O)C(O)=C1[O-] 14721822 343039889 /nfs/dbraw/zinc/03/98/89/343039889.db2.gz LFRFNLMDZHTVHB-JGVFFNPUSA-N -1 3 156.181 0.017 40 30 biogenic,in-vitro ACEBHM C[C@H]1CN=C(NCC(=O)[O-])S1 16609643 343043959 /nfs/dbraw/zinc/04/39/59/343043959.db2.gz DUQSHHJZBYIFIF-BYPYZUCNSA-N -1 3 174.225 0.152 40 30 ACEBHM Cc1nc(N)[n-]c(=O)c1CCC#N 18213479 343048334 /nfs/dbraw/zinc/04/83/34/343048334.db2.gz CPIBPTZOODLBPS-UHFFFAOYSA-N -1 3 178.195 0.117 40 30 ACEBHM CC(C)[C@H](NCCC#N)C(=O)[O-] 22055187 343078263 /nfs/dbraw/zinc/07/82/63/343078263.db2.gz RXNXODTWPQTIHO-ZETCQYMHSA-N -1 3 170.212 0.599 40 30 in-vitro ACEBHM CN(C)/C=C/c1cc[n-]c(=O)c1C#N 96524323 343698200 /nfs/dbraw/zinc/69/82/00/343698200.db2.gz RNFDTYBBJPZDDB-GQCTYLIASA-N -1 3 189.218 0.779 40 30 ACEBHM CCn1ccc(C(=O)N[O-])n1 96527707 343699011 /nfs/dbraw/zinc/69/90/11/343699011.db2.gz NWAPAYNOCVGWCC-UHFFFAOYSA-N -1 3 155.157 0.022 40 30 ACEBHM CCCC1CC(=O)C(O)=C1[O-] 100065945 343710159 /nfs/dbraw/zinc/71/01/59/343710159.db2.gz LFRFNLMDZHTVHB-HTQZYQBOSA-N -1 3 156.181 0.017 40 30 biogenic,in-vitro ACEBHM CCCC1CC(=O)C(O)=C1[O-] 100065944 343710177 /nfs/dbraw/zinc/71/01/77/343710177.db2.gz LFRFNLMDZHTVHB-SFYZADRCSA-N -1 3 156.181 0.017 40 30 biogenic,in-vitro ACEBHM Cc1ncc(CO)c(/C=N/O)c1[O-] 100147310 343711754 /nfs/dbraw/zinc/71/17/54/343711754.db2.gz QXKIIRAOFHLZMD-XCVCLJGOSA-N -1 3 182.179 0.396 40 30 ACEBHM Cc1[n-][nH]c(=O)c1CCS 100537401 343718598 /nfs/dbraw/zinc/71/85/98/343718598.db2.gz TXYYNFOSPLDULW-RXMQYKEDSA-N -1 3 158.226 0.428 40 30 ACEBHM Cc1[n-][nH]c(=O)c1CCS 100537403 343718623 /nfs/dbraw/zinc/71/86/23/343718623.db2.gz TXYYNFOSPLDULW-YFKPBYRVSA-N -1 3 158.226 0.428 40 30 ACEBHM N#Cc1ccc([O-])c(CO)c1 203917920 344368748 /nfs/dbraw/zinc/36/87/48/344368748.db2.gz HNCZDLKPALXWPI-UHFFFAOYSA-N -1 3 149.149 0.756 40 30 ACEBHM Cc1ncc(CC(=O)N[O-])s1 217594901 344403959 /nfs/dbraw/zinc/40/39/59/344403959.db2.gz SHAYVEFNTUIFCG-UHFFFAOYSA-N -1 3 172.209 0.499 40 30 ACEBHM Cc1noc(C(=O)N[O-])c1C 217599824 344403973 /nfs/dbraw/zinc/40/39/73/344403973.db2.gz NCIVZNOSSUMQPZ-UHFFFAOYSA-N -1 3 156.141 0.410 40 30 ACEBHM [O-]c1ccccc1/C=N\n1cnnc1 61291 351269428 /nfs/dbraw/zinc/26/94/28/351269428.db2.gz GKPHOGZVUNCBKS-XGICHPGQSA-N -1 3 188.190 0.866 40 30 ACEBHM CC(C)C[C@H](NCCC#N)C(=O)[O-] 1676477 351293236 /nfs/dbraw/zinc/29/32/36/351293236.db2.gz LDJILTICAUJGMO-QMMMGPOBSA-N -1 3 184.239 0.989 40 30 ACEBHM CC(C)C[C@@H](NCCC#N)C(=O)[O-] 2044477 351303379 /nfs/dbraw/zinc/30/33/79/351303379.db2.gz LDJILTICAUJGMO-MRVPVSSYSA-N -1 3 184.239 0.989 40 30 ACEBHM [O-]c1ccc(/C=N/n2cnnn2)cc1 4529868 351329906 /nfs/dbraw/zinc/32/99/06/351329906.db2.gz STXZTFDKZCXNDB-BJMVGYQFSA-N -1 3 189.178 0.261 40 30 ACEBHM CC(C)=NC(=O)N[O-] 4809338 351334557 /nfs/dbraw/zinc/33/45/57/351334557.db2.gz HXAAPHSWXQHMPC-UHFFFAOYSA-N -1 3 116.120 0.566 40 30 ACEBHM C[C@@H]1CN=C(NCC(=O)[O-])S1 16609641 351380446 /nfs/dbraw/zinc/38/04/46/351380446.db2.gz DUQSHHJZBYIFIF-SCSAIBSYSA-N -1 3 174.225 0.152 40 30 ACEBHM CC(C)C(=O)N[O-] 19517680 351392244 /nfs/dbraw/zinc/39/22/44/351392244.db2.gz WLZCAHBBQPTPRQ-UHFFFAOYSA-N -1 3 103.121 0.148 40 30 ACEBHM [N-]=[N+]=Nc1n[n-]c(N)n1 38803864 351482958 /nfs/dbraw/zinc/48/29/58/351482958.db2.gz FVQJGJOWBMJPNW-UHFFFAOYSA-N -1 3 125.095 0.329 40 30 in-vitro ACEBHM CCS(=O)(=O)C/C(C)=N/[O-] 96524467 351681772 /nfs/dbraw/zinc/68/17/72/351681772.db2.gz WEUFJDFMQXWIOQ-AATRIKPKSA-N -1 3 165.214 0.271 40 30 ACEBHM N#CCc1cc(C#N)cc(N)c1[O-] 225724585 351798882 /nfs/dbraw/zinc/79/88/82/351798882.db2.gz BVZNFWMCTSHXGZ-UHFFFAOYSA-N -1 3 173.175 0.912 40 30 ACEBHM [O-]N=Cc1ccc(O)c(O)c1 252370077 351838032 /nfs/dbraw/zinc/83/80/32/351838032.db2.gz NUFMSECAGOXHAV-UHFFFAOYSA-N -1 3 153.137 0.906 40 30 ACEBHM NC(=S)NN=Cc1ccccc1[O-] 252447736 351838467 /nfs/dbraw/zinc/83/84/67/351838467.db2.gz OHNSRYBTSVDDKA-UHFFFAOYSA-N -1 3 195.247 0.559 40 30 ACEBHM Cc1ncc(CO)c(C=NO)c1[O-] 254383099 351847062 /nfs/dbraw/zinc/84/70/62/351847062.db2.gz QXKIIRAOFHLZMD-UHFFFAOYSA-N -1 3 182.179 0.396 40 30 ACEBHM [O-]N=Cc1ccc(N2CCOCC2)o1 409013025 352159518 /nfs/dbraw/zinc/15/95/18/352159518.db2.gz SILNVROAGIJKPV-UHFFFAOYSA-N -1 3 196.206 0.924 40 30 ACEBHM NC(=O)COc1cccc(/C=N\[O-])c1 409225891 352159882 /nfs/dbraw/zinc/15/98/82/352159882.db2.gz SGPRYZHGTFTYBX-WZUFQYTHSA-N -1 3 194.190 0.359 40 30 ACEBHM [O-]N=Cc1cc[nH]n1 256004323 371738846 /nfs/dbraw/zinc/73/88/46/371738846.db2.gz UIWLGDMTACIZKV-UHFFFAOYSA-N -1 3 111.104 0.218 40 30 ACEBHM N#Cc1cc(N)c([O-])c(O)c1 225720698 375422540 /nfs/dbraw/zinc/42/25/40/375422540.db2.gz MSWNTDSKSWKTTL-UHFFFAOYSA-N -1 3 150.137 0.552 40 30 ACEBHM N#Cc1cc(N)c(O)c([O-])c1 225720698 375422546 /nfs/dbraw/zinc/42/25/46/375422546.db2.gz MSWNTDSKSWKTTL-UHFFFAOYSA-N -1 3 150.137 0.552 40 30 ACEBHM