smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1-c1nnn[n-]1 38258456 1424010940 /nfs/dbraw/zinc/01/09/40/1424010940.db2.gz QTKIBGXBCMECSJ-UHFFFAOYSA-N -1 1 171.163 0.738 40 30 ACEBMM c1cc(CN=Nc2nnn[n-]2)ccn1 4065884 1424047267 /nfs/dbraw/zinc/04/72/67/1424047267.db2.gz WYXVZRKMNWBMJO-WEVVVXLNSA-N -1 1 189.182 0.041 40 30 ACEBMM c1cc(CN=Nc2nnn[n-]2)ccn1 30731391 1424216157 /nfs/dbraw/zinc/21/61/57/1424216157.db2.gz WYXVZRKMNWBMJO-UITAMQMPSA-N -1 1 189.182 0.041 40 30 ACEBMM c1csc(CN=Nc2nnn[n-]2)c1 4492529 1424347204 /nfs/dbraw/zinc/34/72/04/1424347204.db2.gz NIZZEDMYCBGIND-QPJJXVBHSA-N -1 1 194.223 0.707 40 30 ACEBMM Oc1ccccc1C=Nc1nn[n-]n1 6473580 1430007199 /nfs/dbraw/zinc/00/71/99/1430007199.db2.gz IULCJGXJOXWRNF-WEVVVXLNSA-N -1 1 189.178 0.656 40 30 ACEBMM C=C(C)C(=O)OC[P@@](=O)([O-])OC 627276210 573095897 /nfs/dbraw/zinc/09/58/97/573095897.db2.gz DSERITUOYTYZKB-UHFFFAOYSA-N -1 1 194.123 0.895 40 30 ACEBMM [O-]/N=C(Cl)\C=N\O 105367146 573263862 /nfs/dbraw/zinc/26/38/62/573263862.db2.gz HQAAPHTVVUGCKK-GRSRPBPQSA-N -1 1 122.511 0.473 40 30 ACEBMM N#Cc1ccc(-c2nnn[n-]2)cc1 6512181 1441474410 /nfs/dbraw/zinc/47/44/10/1441474410.db2.gz KFSAVNQQBAZFIP-UHFFFAOYSA-N -1 1 171.163 0.738 40 30 ACEBMM Cc1[n-]c(=O)c(C#N)cc1N 253534730 491045874 /nfs/dbraw/zinc/04/58/74/491045874.db2.gz MYEHCRXODYHEIP-UHFFFAOYSA-N -1 1 149.153 0.550 40 30 ACEBMM O=C(Nc1nn[n-]n1)c1ccco1 6251504 1446763409 /nfs/dbraw/zinc/76/34/09/1446763409.db2.gz AWLWHNFEJDONFV-UHFFFAOYSA-N -1 1 179.139 0.429 40 30 ACEBMM C1CCC(N=Nc2nnn[n-]2)C1 6361332 1449784876 /nfs/dbraw/zinc/78/48/76/1449784876.db2.gz HBHWJAVFKBMFTO-UHFFFAOYSA-N -1 1 166.188 0.542 40 30 ACEBMM O=C1[C@H](O)Oc2ccccc2N1[O-] 5934859 132176928 /nfs/dbraw/zinc/17/69/28/132176928.db2.gz COVOPZQGJGUPEY-MRVPVSSYSA-N -1 1 181.147 0.120 40 30 endogenous,in-man ACEBMM O=C1[C@@H](O)Oc2ccccc2N1[O-] 5934860 132181600 /nfs/dbraw/zinc/18/16/00/132181600.db2.gz COVOPZQGJGUPEY-QMMMGPOBSA-N -1 1 181.147 0.120 40 30 endogenous,in-man ACEBMM Cc1cc(=O)[n-]c(SC[C@H]2CO2)n1 16283911 343043634 /nfs/dbraw/zinc/04/36/34/343043634.db2.gz GGVILJBRPJOZIK-ZCFIWIBFSA-N -1 1 198.247 0.569 40 30 ACEBMM CC[C@H](/C(C)=N/[O-])S(C)(=O)=O 96524582 343698213 /nfs/dbraw/zinc/69/82/13/343698213.db2.gz OALNKECDIUFPKI-LUFONEFESA-N -1 1 179.241 0.660 40 30 ACEBMM C/C(=N\[O-])[C@@H](C)S(C)(=O)=O 59338537 166054330 /nfs/dbraw/zinc/05/43/30/166054330.db2.gz KBKXFGNHAMAPTK-YWSOBTQUSA-N -1 1 165.214 0.270 40 30 ACEBMM C/C(=N\[O-])[C@H](C)S(C)(=O)=O 59338535 166055013 /nfs/dbraw/zinc/05/50/13/166055013.db2.gz KBKXFGNHAMAPTK-WHEKYOLUSA-N -1 1 165.214 0.270 40 30 ACEBMM C=C(C)C1(CC)C(=O)[N-]C(=O)NC1=O 1710240 166114423 /nfs/dbraw/zinc/11/44/23/166114423.db2.gz ARCGEFUZGYBIFB-UHFFFAOYSA-N -1 1 196.206 0.325 40 30 ACEBMM C=C(C)[C@]1(C)C(=O)[N-]C(=S)NC1=O 5853855 166131347 /nfs/dbraw/zinc/13/13/47/166131347.db2.gz QVNNHNFONJGYNJ-UHFFFAOYSA-N -1 1 198.247 0.511 40 30 ACEBMM C=C(C)[C@@]1(C)C(=O)[N-]C(=S)NC1=O 5853855 166131349 /nfs/dbraw/zinc/13/13/49/166131349.db2.gz QVNNHNFONJGYNJ-UHFFFAOYSA-N -1 1 198.247 0.511 40 30 ACEBMM C=CCN1CC[C@H]1C(=O)[O-] 62710219 166179268 /nfs/dbraw/zinc/17/92/68/166179268.db2.gz UKFQWAOGUIOOHX-LURJTMIESA-N -1 1 141.170 0.331 40 30 ACEBMM C=CCN1CC[C@@H]1C(=O)[O-] 62710215 166181294 /nfs/dbraw/zinc/18/12/94/166181294.db2.gz UKFQWAOGUIOOHX-ZCFIWIBFSA-N -1 1 141.170 0.331 40 30 ACEBMM C=CC[P@H](=O)[O-] 3958468 166206887 /nfs/dbraw/zinc/20/68/87/166206887.db2.gz ZFTYTEXTMQFIEK-UHFFFAOYSA-N -1 1 106.061 0.639 40 30 ACEBMM C=CCc1c(C)nc(NN)[n-]c1=O 9482536 166206947 /nfs/dbraw/zinc/20/69/47/166206947.db2.gz WLGNODNQGXVIKC-UHFFFAOYSA-N -1 1 180.211 0.505 40 30 ACEBMM C=CCn1ncc([O-])c(Cl)c1=O 38996283 166210026 /nfs/dbraw/zinc/21/00/26/166210026.db2.gz YZQXBFGSCZWXKX-UHFFFAOYSA-N -1 1 186.598 0.788 40 30 ACEBMM CC(/C=N/[O-])=N/O 100011001 166231535 /nfs/dbraw/zinc/23/15/35/166231535.db2.gz KFTHGQZJWAXFGG-HZDAAVBUSA-N -1 1 102.093 0.297 40 30 ACEBMM CC(=O)C=C1SC(=S)[N-]C1=O 11690630 166233512 /nfs/dbraw/zinc/23/35/12/166233512.db2.gz KIDQLFPHBBOHIK-RQOWECAXSA-N -1 1 187.245 0.607 40 30 ACEBMM CC(C)(C)/C(CS(C)(=O)=O)=N\[O-] 5439174 166343985 /nfs/dbraw/zinc/34/39/85/166343985.db2.gz CYLOUABTYGLTHW-VURMDHGXSA-N -1 1 193.268 0.907 40 30 ACEBMM CC[C@@H](C)[C@H]1NCC(=O)N1[O-] 4809324 167495466 /nfs/dbraw/zinc/49/54/66/167495466.db2.gz JPOFNGRZGPZKQL-VDTYLAMSSA-N -1 1 158.201 0.180 40 30 ACEBMM CC[C@H](C)[C@H]1NCC(=O)N1[O-] 4809326 167633581 /nfs/dbraw/zinc/63/35/81/167633581.db2.gz JPOFNGRZGPZKQL-FSPLSTOPSA-N -1 1 158.201 0.180 40 30 ACEBMM COC(=O)c1nc(Cl)[n-]c1CC#N 5462251 168137702 /nfs/dbraw/zinc/13/77/02/168137702.db2.gz HSVYJXNGLITLFC-UHFFFAOYSA-N -1 1 199.597 0.916 40 30 ACEBMM COc1[nH]c(=S)[n-]c(=O)c1C#N 73658660 168282891 /nfs/dbraw/zinc/28/28/91/168282891.db2.gz OSJFWCICYLMNDN-UHFFFAOYSA-N -1 1 183.192 0.725 40 30 ACEBMM COc1nnc(N=[N+]=[N-])[n-]1 17024979 168283326 /nfs/dbraw/zinc/28/33/26/168283326.db2.gz GGGYJXFCPDLMET-UHFFFAOYSA-N -1 1 140.106 0.755 40 30 ACEBMM COc1n[n-]c(N=[N+]=[N-])n1 17024979 168283327 /nfs/dbraw/zinc/28/33/27/168283327.db2.gz GGGYJXFCPDLMET-UHFFFAOYSA-N -1 1 140.106 0.755 40 30 ACEBMM CS(=O)(=O)C/C(=N\[O-])C1CC1 96524450 168292230 /nfs/dbraw/zinc/29/22/30/168292230.db2.gz QXWXXZCHPYEJKZ-VOTSOKGWSA-N -1 1 177.225 0.271 40 30 ACEBMM CSC(=N[O-])C(=O)N(C)C 256080740 168296288 /nfs/dbraw/zinc/29/62/88/168296288.db2.gz KIDWGGCIROEJJW-UHFFFAOYSA-N -1 1 162.214 0.225 40 30 ACEBMM CSC(/C=N/O)=N/[O-] 104213193 168297552 /nfs/dbraw/zinc/29/75/52/168297552.db2.gz PSNCVYYBMDJNDT-ZUVMSYQZSA-N -1 1 134.160 0.597 40 30 ACEBMM CSC(/C=N/[O-])=N/O 104213193 168297555 /nfs/dbraw/zinc/29/75/55/168297555.db2.gz PSNCVYYBMDJNDT-ZUVMSYQZSA-N -1 1 134.160 0.597 40 30 ACEBMM CSC(/C=N\O)=N\[O-] 104213182 168297560 /nfs/dbraw/zinc/29/75/60/168297560.db2.gz PSNCVYYBMDJNDT-JVLMNHKTSA-N -1 1 134.160 0.597 40 30 ACEBMM CSC(/C=N\[O-])=N\O 104213182 168297563 /nfs/dbraw/zinc/29/75/63/168297563.db2.gz PSNCVYYBMDJNDT-JVLMNHKTSA-N -1 1 134.160 0.597 40 30 ACEBMM CSC(/C=N\O)=N/[O-] 17125528 168297642 /nfs/dbraw/zinc/29/76/42/168297642.db2.gz PSNCVYYBMDJNDT-VOERYJCWSA-N -1 1 134.160 0.597 40 30 ACEBMM CSC(/C=N\[O-])=N/O 17125528 168297644 /nfs/dbraw/zinc/29/76/44/168297644.db2.gz PSNCVYYBMDJNDT-VOERYJCWSA-N -1 1 134.160 0.597 40 30 ACEBMM CSC(/C=N/O)=N\[O-] 104213188 168297690 /nfs/dbraw/zinc/29/76/90/168297690.db2.gz PSNCVYYBMDJNDT-HZDAAVBUSA-N -1 1 134.160 0.597 40 30 ACEBMM CSC(/C=N/[O-])=N\O 104213188 168297691 /nfs/dbraw/zinc/29/76/91/168297691.db2.gz PSNCVYYBMDJNDT-HZDAAVBUSA-N -1 1 134.160 0.597 40 30 ACEBMM Cc1[n-]c(=O)c(C#N)c(C)c1N 45823766 168697244 /nfs/dbraw/zinc/69/72/44/168697244.db2.gz QCIFZLCGEQXSMD-UHFFFAOYSA-N -1 1 163.180 0.446 40 30 ACEBMM N#CCC[P@@](=O)([O-])CO 1565902 169094626 /nfs/dbraw/zinc/09/46/26/169094626.db2.gz LWDLRUJVIPPQES-UHFFFAOYSA-N -1 1 149.086 0.120 40 30 ACEBMM N#CCc1nc2no[n-]c-2n1 40175444 169105179 /nfs/dbraw/zinc/10/51/79/169105179.db2.gz NWSBZPRAFOGKEV-UHFFFAOYSA-N -1 1 149.113 0.012 40 30 ACEBMM N#Cc1c[nH]c(=S)[n-]c1=O 67172710 169111461 /nfs/dbraw/zinc/11/14/61/169111461.db2.gz NPXGRIDACYNODK-VKHMYHEASA-N -1 1 153.166 0.452 40 30 ACEBMM N#Cc1cccc(C(=O)[N-]C=O)c1F 159629 169124175 /nfs/dbraw/zinc/12/41/75/169124175.db2.gz UJMOASKQMPKGKK-UHFFFAOYSA-N -1 1 192.149 0.584 40 30 ACEBMM NC(=O)COc1ccccc1/C=N/[O-] 6222265 169152951 /nfs/dbraw/zinc/15/29/51/169152951.db2.gz MTGJRXQOGAEBPJ-VZUCSPMQSA-N -1 1 194.190 0.359 40 30 ACEBMM [O-]/N=C/c1cnccn1 101781076 169314438 /nfs/dbraw/zinc/31/44/38/169314438.db2.gz QLJFXMXNUSEADW-XBXARRHUSA-N -1 1 123.115 0.285 40 30 ACEBMM [O-]/N=C\c1ccc(O)cc1O 100300185 169314838 /nfs/dbraw/zinc/31/48/38/169314838.db2.gz YIAZXUFZAYNWTP-YWEYNIOJSA-N -1 1 153.137 0.906 40 30 ACEBMM [O-]/N=C\c1cnccn1 17423937 169315634 /nfs/dbraw/zinc/31/56/34/169315634.db2.gz QLJFXMXNUSEADW-YWEYNIOJSA-N -1 1 123.115 0.285 40 30 ACEBMM O=C1C([O-])=CC(=O)c2[nH]c(=O)ccc21 95549916 169365871 /nfs/dbraw/zinc/36/58/71/169365871.db2.gz KKMWPXJPHSJQLN-UHFFFAOYSA-N -1 1 191.142 0.196 40 30 ACEBMM O=C1C(=O)N([O-])c2ccccc21 1694273 169365910 /nfs/dbraw/zinc/36/59/10/169365910.db2.gz ISRAAHLLSDMDOI-UHFFFAOYSA-N -1 1 163.132 0.605 40 30 ACEBMM O=C1C=CC(=O)c2[n-]cnc21 13284871 169366258 /nfs/dbraw/zinc/36/62/58/169366258.db2.gz UVXXFOQQHBSTIC-UHFFFAOYSA-N -1 1 148.121 0.345 40 30 in-vitro ACEBMM O=C1CN[C@H](c2ccccc2)N1[O-] 17429639 169378049 /nfs/dbraw/zinc/37/80/49/169378049.db2.gz MMLKCLSCAWCITN-VIFPVBQESA-N -1 1 178.191 0.506 40 30 ACEBMM O=C1CN[C@@H](c2ccccc2O)N1[O-] 31672378 169378766 /nfs/dbraw/zinc/37/87/66/169378766.db2.gz AZHNNXPCRTUVDI-SECBINFHSA-N -1 1 194.190 0.212 40 30 ACEBMM O=C1CN[C@@H](c2ccccc2)N1[O-] 31672346 169378851 /nfs/dbraw/zinc/37/88/51/169378851.db2.gz MMLKCLSCAWCITN-SECBINFHSA-N -1 1 178.191 0.506 40 30 ACEBMM O=C1CN[C@H](c2ccccc2O)N1[O-] 17429664 169378873 /nfs/dbraw/zinc/37/88/73/169378873.db2.gz AZHNNXPCRTUVDI-VIFPVBQESA-N -1 1 194.190 0.212 40 30 ACEBMM O=C1N/C(=N/[O-])c2ccccc21 18167507 169383907 /nfs/dbraw/zinc/38/39/07/169383907.db2.gz GZKMXOPYKOGMBT-UHFFFAOYSA-N -1 1 162.148 0.566 40 30 ACEBMM O=C1[N-]C(=O)c2ccccc2/C1=N\O 105400823 169385245 /nfs/dbraw/zinc/38/52/45/169385245.db2.gz BWPYTDNPPASDPA-YRNVUSSQSA-N -1 1 190.158 0.135 40 30 ACEBMM O=C1N[C@@H]2CCCC[C@@H]2C(=O)N1[O-] 1681001 169388561 /nfs/dbraw/zinc/38/85/61/169388561.db2.gz XCJKEHFFJPKZHZ-NTSWFWBYSA-N -1 1 184.195 0.486 40 30 ACEBMM O=C1[N-]N(c2ccccc2)NO1 8381393 169388702 /nfs/dbraw/zinc/38/87/02/169388702.db2.gz PPHGQCUDRIXXOJ-UHFFFAOYSA-N -1 1 165.152 0.567 40 30 ACEBMM O=C1N[C@@H]2CCCC[C@H]2C(=O)N1[O-] 1681000 169388886 /nfs/dbraw/zinc/38/88/86/169388886.db2.gz XCJKEHFFJPKZHZ-PHDIDXHHSA-N -1 1 184.195 0.486 40 30 ACEBMM O=C1N[C@H]2CCCC[C@H]2C(=O)N1[O-] 1681002 169389443 /nfs/dbraw/zinc/38/94/43/169389443.db2.gz XCJKEHFFJPKZHZ-RITPCOANSA-N -1 1 184.195 0.486 40 30 ACEBMM O=C1N[C@H]2CCCC[C@@H]2C(=O)N1[O-] 1681003 169389874 /nfs/dbraw/zinc/38/98/74/169389874.db2.gz XCJKEHFFJPKZHZ-WDSKDSINSA-N -1 1 184.195 0.486 40 30 ACEBMM O=[N+]([O-])[C@@H]1CC/C(=N/[O-])c2nonc21 5566573 169412868 /nfs/dbraw/zinc/41/28/68/169412868.db2.gz APOWPKHRVVKAEE-LHXYAGFZSA-N -1 1 198.138 0.360 40 30 ACEBMM COC(=O)c1[n-]cnc1C#N 32143412 171049976 /nfs/dbraw/zinc/04/99/76/171049976.db2.gz WFHXHWSOSWTZSL-UHFFFAOYSA-N -1 1 151.125 0.068 40 30 ACEBMM N/C(=N/[O-])c1nccs1 39134860 171076796 /nfs/dbraw/zinc/07/67/96/171076796.db2.gz KDNPFPKKUBYFQY-UHFFFAOYSA-N -1 1 143.171 0.238 40 30 ACEBMM N#Cc1ccccc1[C@H](N)C(=O)[O-] 60195702 171102154 /nfs/dbraw/zinc/10/21/54/171102154.db2.gz KTHUCEHYFTXPEH-QMMMGPOBSA-N -1 1 176.175 0.643 40 30 ACEBMM N#Cc1ccccc1[C@@H](N)C(=O)[O-] 60195707 171102172 /nfs/dbraw/zinc/10/21/72/171102172.db2.gz KTHUCEHYFTXPEH-MRVPVSSYSA-N -1 1 176.175 0.643 40 30 ACEBMM CS/C(=N\[O-])C(=O)N(C)C 100076458 171143605 /nfs/dbraw/zinc/14/36/05/171143605.db2.gz KIDWGGCIROEJJW-XQRVVYSFSA-N -1 1 162.214 0.225 40 30 in-vitro ACEBMM COC1=CC(=O)C([O-])=CC1=O 100083568 171143851 /nfs/dbraw/zinc/14/38/51/171143851.db2.gz AZNUMSPKIQJTGY-UHFFFAOYSA-N -1 1 154.121 0.110 40 30 ACEBMM N#Cc1c[nH]c(=S)[n-]c1=O 67172709 171199985 /nfs/dbraw/zinc/19/99/85/171199985.db2.gz NPXGRIDACYNODK-GSVOUGTGSA-N -1 1 153.166 0.452 40 30 ACEBMM O=[N+]([O-])C(c1ccccc1)=[N+]([O-])[O-] 66378004 171200223 /nfs/dbraw/zinc/20/02/23/171200223.db2.gz KQJGALVBXICPKS-UHFFFAOYSA-N -1 1 182.135 0.609 40 30 ACEBMM COC(=O)Cc1cc(C#N)ccc1[O-] 238384423 344804280 /nfs/dbraw/zinc/80/42/80/344804280.db2.gz SJXNNJPEEVYHMH-UHFFFAOYSA-N -1 1 191.186 0.979 40 30 ACEBMM COC1=CC(=O)C(=C(C)[O-])C(=O)C1=O 1594110 229142542 /nfs/dbraw/zinc/14/25/42/229142542.db2.gz ODTMCYANAUQYCN-UHFFFAOYSA-N -1 1 196.158 0.070 40 30 ACEBMM COC1=CC(=O)C(C(C)=O)=C([O-])C1=O 1594110 229142544 /nfs/dbraw/zinc/14/25/44/229142544.db2.gz ODTMCYANAUQYCN-UHFFFAOYSA-N -1 1 196.158 0.070 40 30 ACEBMM O=c1cc([O-])n(-c2ccccc2)o1 1596940 342950288 /nfs/dbraw/zinc/95/02/88/342950288.db2.gz KCDSBPHPBGFCGE-UHFFFAOYSA-N -1 1 177.159 0.882 40 30 ACEBMM CC[C@H](C)[C@@H]1NCC(=O)N1[O-] 4809323 342996113 /nfs/dbraw/zinc/99/61/13/342996113.db2.gz JPOFNGRZGPZKQL-CAHLUQPWSA-N -1 1 158.201 0.180 40 30 ACEBMM CC1(C)C(=O)N([O-])C(C)(C)N1N=O 5249302 343000159 /nfs/dbraw/zinc/00/01/59/343000159.db2.gz HSYRZAQQWNANDG-UHFFFAOYSA-N -1 1 187.199 0.716 40 30 ACEBMM CC1=CC(=O)C([O-])=CC1=O 5424139 343002808 /nfs/dbraw/zinc/00/28/08/343002808.db2.gz BMBZVGUSOUAIMK-UHFFFAOYSA-N -1 1 138.122 0.526 40 30 in-vitro ACEBMM Cc1csc(/C(=N\O)C(=O)[O-])n1 5592187 343005460 /nfs/dbraw/zinc/00/54/60/343005460.db2.gz YILPWUVCUSKSOW-XBXARRHUSA-N -1 1 186.192 0.714 40 30 ACEBMM Cc1csc(/C(=N\[O-])C(=O)O)n1 5592187 343005462 /nfs/dbraw/zinc/00/54/62/343005462.db2.gz YILPWUVCUSKSOW-XBXARRHUSA-N -1 1 186.192 0.714 40 30 ACEBMM Cc1cc(=O)[n-]c(SC[C@@H]2CO2)n1 16283909 343043487 /nfs/dbraw/zinc/04/34/87/343043487.db2.gz GGVILJBRPJOZIK-LURJTMIESA-N -1 1 198.247 0.569 40 30 ACEBMM CC1(C)C(=O)N([O-])C(C)(C)N1O 16958495 343045289 /nfs/dbraw/zinc/04/52/89/343045289.db2.gz BLSRZFIQIBNYMP-UHFFFAOYSA-N -1 1 174.200 0.424 40 30 ACEBMM Cc1cc(C#N)c[n-]c1=O 71244760 343551249 /nfs/dbraw/zinc/55/12/49/343551249.db2.gz OBYCXDBNDBOQQU-UHFFFAOYSA-N -1 1 134.138 0.555 40 30 ACEBMM CN(C)C=CC([O-])=C1C(=O)CCC1=O 100258145 343714211 /nfs/dbraw/zinc/71/42/11/343714211.db2.gz RPMMTCSNDKZZIR-AATRIKPKSA-N -1 1 195.218 0.179 40 30 biogenic ACEBMM O=C1C=C([O-])C(=O)c2[nH]c(=O)ccc21 104087526 343728520 /nfs/dbraw/zinc/72/85/20/343728520.db2.gz KUTUEZCMCUTBFB-UHFFFAOYSA-N -1 1 191.142 0.608 40 30 ACEBMM CCCC(=O)c1c([O-])ccoc1=O 104097368 343728770 /nfs/dbraw/zinc/72/87/70/343728770.db2.gz LSTBXNPGQPBBMT-MRVPVSSYSA-N -1 1 182.175 0.611 40 30 ACEBMM CC[C@@H](C)[C@@H]1NCC(=O)N1[O-] 4809322 351334588 /nfs/dbraw/zinc/33/45/88/351334588.db2.gz JPOFNGRZGPZKQL-IYSWYEEDSA-N -1 1 158.201 0.180 40 30 ACEBMM 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