smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CCC2(C3CC4CC(C3)CC2C4)[N@H+]1C ZINC000003639979 177069392 /nfs/dbraw/zinc/06/93/92/177069392.db2.gz GQPLYNXFKRAQIU-GFSREQAASA-N 1 1 219.372 3.295 1 0 BGAFMO C[C@@H]1CCC2(C3CC4CC(C3)CC2C4)[N@H+]1C ZINC000003639981 176062465 /nfs/dbraw/zinc/06/24/65/176062465.db2.gz GQPLYNXFKRAQIU-IBEXFIOLSA-N 1 1 219.372 3.295 1 0 BGAFMO C[C@@H]1C[N@@H+](C)C2(C1)C1CC3CC(C1)CC2C3 ZINC000003639987 176266002 /nfs/dbraw/zinc/26/60/02/176266002.db2.gz OOQZBYUHLRLZOG-GFSREQAASA-N 1 1 219.372 3.153 1 0 BGAFMO C[C@H]1C[N@@H+](C)C2(C1)C1CC3CC(C1)CC2C3 ZINC000003639988 177232275 /nfs/dbraw/zinc/23/22/75/177232275.db2.gz OOQZBYUHLRLZOG-IBEXFIOLSA-N 1 1 219.372 3.153 1 0 BGAFMO C[C@H]1CC[N@@H+](C)C12C1CC3CC(C1)CC2C3 ZINC000003639994 177157145 /nfs/dbraw/zinc/15/71/45/177157145.db2.gz VYTIURBPIKNTHQ-GFSREQAASA-N 1 1 219.372 3.153 1 0 BGAFMO C[C@@H]1CC[N@@H+](C)C12C1CC3CC(C1)CC2C3 ZINC000003639995 176167680 /nfs/dbraw/zinc/16/76/80/176167680.db2.gz VYTIURBPIKNTHQ-IBEXFIOLSA-N 1 1 219.372 3.153 1 0 BGAFMO C[N@H+]1C[C@@H]2Cc3ccccc3[C@]13CCCC[C@@H]23 ZINC000003778522 173190694 /nfs/dbraw/zinc/19/06/94/173190694.db2.gz QOLOIQFHTUKQJN-BPUTZDHNSA-N 1 1 227.351 3.190 1 0 BGAFMO CC(C)=CC[C@@]12CC[N@H+](C)[C@@H]1Nc1ccccc12 ZINC000003813923 188102033 /nfs/dbraw/zinc/10/20/33/188102033.db2.gz NCWZIOMMRIPMEA-HOTGVXAUSA-N 1 1 242.366 3.368 1 0 BGAFMO CC(C)=CC[C@@]12CC[N@@H+](C)[C@@H]1Nc1ccccc12 ZINC000003813923 188102031 /nfs/dbraw/zinc/10/20/31/188102031.db2.gz NCWZIOMMRIPMEA-HOTGVXAUSA-N 1 1 242.366 3.368 1 0 BGAFMO CC(C)=CC[C@]12CC[N@H+](C)[C@H]1Nc1ccccc12 ZINC000004632525 187246767 /nfs/dbraw/zinc/24/67/67/187246767.db2.gz NCWZIOMMRIPMEA-HZPDHXFCSA-N 1 1 242.366 3.368 1 0 BGAFMO CC(C)=CC[C@]12CC[N@@H+](C)[C@H]1Nc1ccccc12 ZINC000004632525 187246765 /nfs/dbraw/zinc/24/67/65/187246765.db2.gz NCWZIOMMRIPMEA-HZPDHXFCSA-N 1 1 242.366 3.368 1 0 BGAFMO C[C@@H]1C[C@@]23CCC[N@H+]4CCC[C@@H](C(=O)CC2)[C@]43C1 ZINC000006031603 560204551 /nfs/dbraw/zinc/20/45/51/560204551.db2.gz RVZXICZITJIXKD-CLWVCHIJSA-N 1 1 247.382 3.010 1 0 in-vitro BGAFMO C[C@H]1C[C@@]23CCC[N@H+]4CCC[C@@H](C(=O)CC2)[C@]43C1 ZINC000006066742 560204848 /nfs/dbraw/zinc/20/48/48/560204848.db2.gz RVZXICZITJIXKD-UGQVUOCMSA-N 1 1 247.382 3.010 1 0 in-vitro BGAFMO C[N@H+]1C[C@@H]2CC[C@H](C1)C2c1ccc(Cl)cc1 ZINC000013494196 173197645 /nfs/dbraw/zinc/19/76/45/173197645.db2.gz QIAUIJSQWFLUGV-ONXXMXGDSA-N 1 1 235.758 3.395 1 0 BGAFMO C[N@H+]1CCCC[C@@H]1CCC(=O)c1cccs1 ZINC000013554220 173005086 /nfs/dbraw/zinc/00/50/86/173005086.db2.gz JOQXBWQUNCZTSR-LLVKDONJSA-N 1 1 237.368 3.195 1 0 BGAFMO C[N@H+]1CCCC[C@H]1CCC(=O)c1cccs1 ZINC000013554221 173008161 /nfs/dbraw/zinc/00/81/61/173008161.db2.gz JOQXBWQUNCZTSR-NSHDSACASA-N 1 1 237.368 3.195 1 0 BGAFMO C[N@H+]1CCCC[C@@H]1CCC(=O)c1ccc(F)cc1 ZINC000013554224 173004851 /nfs/dbraw/zinc/00/48/51/173004851.db2.gz UKLGAMQZOAFLKB-CQSZACIVSA-N 1 1 249.329 3.273 1 0 BGAFMO C[N@H+]1CCCC[C@H]1CCC(=O)c1ccc(F)cc1 ZINC000013554225 173008468 /nfs/dbraw/zinc/00/84/68/173008468.db2.gz UKLGAMQZOAFLKB-AWEZNQCLSA-N 1 1 249.329 3.273 1 0 BGAFMO CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H]2c1ccc(Cl)nc1 ZINC000013556008 170041718 /nfs/dbraw/zinc/04/17/18/170041718.db2.gz JQIIXRVNUHNTBY-QJPTWQEYSA-N 1 1 236.746 3.075 1 0 BGAFMO C[N@H+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccccc13 ZINC000013651057 173142125 /nfs/dbraw/zinc/14/21/25/173142125.db2.gz IHBSVVZENGBQDY-IXDOHACOSA-N 1 1 241.378 3.375 1 0 BGAFMO C[N@H+]1CC[C@H]2c3c4ccccc4[nH]c3CC[C@H]2C1 ZINC000013731920 173163750 /nfs/dbraw/zinc/16/37/50/173163750.db2.gz DYADXWCUDMKIIG-NWDGAFQWSA-N 1 1 240.350 3.149 1 0 BGAFMO C[N@H+]1CC[C@@H]2c3c4ccccc4[nH]c3CC[C@H]2C1 ZINC000013731922 173137114 /nfs/dbraw/zinc/13/71/14/173137114.db2.gz DYADXWCUDMKIIG-RYUDHWBXSA-N 1 1 240.350 3.149 1 0 BGAFMO CCC[N@H+]1CC[C@H]2c3c(cccc3OC)C[C@@H]2C1 ZINC000013733317 169209236 /nfs/dbraw/zinc/20/92/36/169209236.db2.gz JUJJKXJJQWYOKH-ZIAGYGMSSA-N 1 1 245.366 3.067 1 0 BGAFMO c1ccc(C2=Cc3ccccc3C3=[NH+]CCN32)cc1 ZINC000013740203 188280279 /nfs/dbraw/zinc/28/02/79/188280279.db2.gz BQZMIACXPZZPMB-UHFFFAOYSA-N 1 1 246.313 3.261 1 0 BGAFMO CCC[N@H+](c1ccncc1)n1cccc1Cl ZINC000013745996 169183628 /nfs/dbraw/zinc/18/36/28/169183628.db2.gz DXUBLNCNQLMUAY-UHFFFAOYSA-N 1 1 235.718 3.216 1 0 BGAFMO C[N@H+]1CCCC[C@@H]1CCc1ccccc1 ZINC000013800783 173005079 /nfs/dbraw/zinc/00/50/79/173005079.db2.gz SUAJALJLPQBEIS-CQSZACIVSA-N 1 1 203.329 3.104 1 0 BGAFMO C[N@H+]1CCCC[C@H]1CCc1ccccc1 ZINC000013800785 173007275 /nfs/dbraw/zinc/00/72/75/173007275.db2.gz SUAJALJLPQBEIS-AWEZNQCLSA-N 1 1 203.329 3.104 1 0 BGAFMO CCCCc1ccc([C@@H]2CCC[N@H+]2C)cn1 ZINC000013819449 169023842 /nfs/dbraw/zinc/02/38/42/169023842.db2.gz UVPSJZOMAYWEBU-AWEZNQCLSA-N 1 1 218.344 3.191 1 0 BGAFMO CCC[N@H+]1CC[C@H]2c3c(cccc3OC)CC[C@@H]21 ZINC000013826498 169208100 /nfs/dbraw/zinc/20/81/00/169208100.db2.gz HPUKPOAWHHZLIX-KGLIPLIRSA-N 1 1 245.366 3.209 1 0 BGAFMO CCC[N@H+]1CC[C@H]2c3cccc(OC)c3CC[C@@H]21 ZINC000013826531 169208366 /nfs/dbraw/zinc/20/83/66/169208366.db2.gz VUKJBNUKLLGULS-ZFWWWQNUSA-N 1 1 245.366 3.209 1 0 BGAFMO C[N@H+]1C[C@H]2c3ccccc3C[C@@H]1c1ccccc12 ZINC000013831953 173199545 /nfs/dbraw/zinc/19/95/45/173199545.db2.gz PIGZXJLBRSZWDM-DLBZAZTESA-N 1 1 235.330 3.361 1 0 BGAFMO CC[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 ZINC000013832990 170014561 /nfs/dbraw/zinc/01/45/61/170014561.db2.gz UOXGEFGTAJRBRM-SWLSCSKDSA-N 1 1 233.355 3.012 1 0 BGAFMO Oc1cccc([C@@H]2CCC[N@H+]3CCCC[C@@H]23)c1 ZINC000025975013 183294033 /nfs/dbraw/zinc/29/40/33/183294033.db2.gz RUTLNJGVITWMQE-GJZGRUSLSA-N 1 1 231.339 3.124 1 0 in-vivo BGAFMO Oc1cccc([C@@H]2CC[C@@H]3CCCC[N@H+]3C2)c1 ZINC000025976490 183294299 /nfs/dbraw/zinc/29/42/99/183294299.db2.gz GBPVZNJTTUIKKY-KGLIPLIRSA-N 1 1 231.339 3.124 1 0 in-vivo BGAFMO Oc1cccc([C@@H]2CC[C@H]3CCCC[N@H+]3C2)c1 ZINC000025976506 183294196 /nfs/dbraw/zinc/29/41/96/183294196.db2.gz GBPVZNJTTUIKKY-ZIAGYGMSSA-N 1 1 231.339 3.124 1 0 in-vivo BGAFMO CCC[N@H+]1CC[C@@H]2c3c(cccc3OC)CC[C@H]21 ZINC000026009982 169207235 /nfs/dbraw/zinc/20/72/35/169207235.db2.gz HPUKPOAWHHZLIX-UONOGXRCSA-N 1 1 245.366 3.209 1 0 BGAFMO CCC[N@H+]1CC[C@@H]2c3cccc(OC)c3CC[C@@H]21 ZINC000026010235 169207344 /nfs/dbraw/zinc/20/73/44/169207344.db2.gz VUKJBNUKLLGULS-HIFRSBDPSA-N 1 1 245.366 3.209 1 0 BGAFMO Cc1[nH+]c2c(Oc3ccccc3)cccn2c1N ZINC000026174453 180066895 /nfs/dbraw/zinc/06/68/95/180066895.db2.gz JEVQLNXPTOHZMX-UHFFFAOYSA-N 1 1 239.278 3.017 1 0 BGAFMO CCC[N@H+]1CC[C@H]2c3ccccc3CC[C@H]2C1 ZINC000026178209 169208400 /nfs/dbraw/zinc/20/84/00/169208400.db2.gz CVPQFQKDTUSMII-GOEBONIOSA-N 1 1 229.367 3.448 1 0 BGAFMO CC[N@H+]1CC[C@@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026254082 170006736 /nfs/dbraw/zinc/00/67/36/170006736.db2.gz ZTPIYOZDCMONDI-UNFKKNOASA-N 1 1 233.399 3.401 1 0 BGAFMO CC[N@H+]1CC[C@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026254090 170013699 /nfs/dbraw/zinc/01/36/99/170013699.db2.gz ZTPIYOZDCMONDI-OUCUAENXSA-N 1 1 233.399 3.401 1 0 BGAFMO C[N@H+]1CC[C@@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026265896 173113582 /nfs/dbraw/zinc/11/35/82/173113582.db2.gz DVKCUCTVNFOTIM-ZPRMVTFISA-N 1 1 219.372 3.010 1 0 BGAFMO C[N@H+]1CC[C@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026265904 173143072 /nfs/dbraw/zinc/14/30/72/173143072.db2.gz DVKCUCTVNFOTIM-FZLLLIJMSA-N 1 1 219.372 3.010 1 0 BGAFMO CCC[N@H+]1CCC[C@H]2c3cc(O)ccc3CC[C@@H]21 ZINC000026275268 169200989 /nfs/dbraw/zinc/20/09/89/169200989.db2.gz LGRLJXCJYMYBLM-HOCLYGCPSA-N 1 1 245.366 3.296 1 0 BGAFMO CCC[N@H+]1CCC[C@@H]2c3cc(O)ccc3CC[C@@H]21 ZINC000026275274 169198463 /nfs/dbraw/zinc/19/84/63/169198463.db2.gz LGRLJXCJYMYBLM-ZBFHGGJFSA-N 1 1 245.366 3.296 1 0 BGAFMO CCC[N@H+]1CCC[C@@H]2c3ccc(O)cc3CC[C@@H]21 ZINC000026275285 169198314 /nfs/dbraw/zinc/19/83/14/169198314.db2.gz BGWNOOWFGJBORE-CVEARBPZSA-N 1 1 245.366 3.296 1 0 BGAFMO C[N@H+]1CCC[C@H]1CSc1cccc(F)c1 ZINC000026382071 173058899 /nfs/dbraw/zinc/05/88/99/173058899.db2.gz TVEQYHRASGDCPO-NSHDSACASA-N 1 1 225.332 3.012 1 0 BGAFMO Cc1cc([C@@H]2CC[C@H](c3ccccc3)[N@H+]2C)on1 ZINC000026403383 178240778 /nfs/dbraw/zinc/24/07/78/178240778.db2.gz HUTZSALGHUJHBI-KGLIPLIRSA-N 1 1 242.322 3.491 1 0 BGAFMO Cc1cc([C@@H]2CC[C@@H](c3ccccc3)[N@H+]2C)on1 ZINC000026404003 178240807 /nfs/dbraw/zinc/24/08/07/178240807.db2.gz HUTZSALGHUJHBI-KBPBESRZSA-N 1 1 242.322 3.491 1 0 BGAFMO CCCC[C@H]1CC[C@@H](c2cc(C)no2)[N@H+]1C ZINC000026474061 169014369 /nfs/dbraw/zinc/01/43/69/169014369.db2.gz DDFOCOFEWYQQDB-RYUDHWBXSA-N 1 1 222.332 3.309 1 0 BGAFMO Cc1cccc(C)c1C1=CC[N@@H+](C)CC1 ZINC000026737409 179033597 /nfs/dbraw/zinc/03/35/97/179033597.db2.gz AKODWPTUHCBVGC-UHFFFAOYSA-N 1 1 201.313 3.022 1 0 BGAFMO C[N@H+]1CC[C@@H]2CCc3[nH]c4ccccc4c3[C@H]2C1 ZINC000026817575 173134164 /nfs/dbraw/zinc/13/41/64/173134164.db2.gz BOBVEDPUIUXBRK-AAEUAGOBSA-N 1 1 240.350 3.149 1 0 BGAFMO CCCCc1ccc([C@H]2CCC[N@H+]2C)cn1 ZINC000026817826 169024323 /nfs/dbraw/zinc/02/43/23/169024323.db2.gz UVPSJZOMAYWEBU-CQSZACIVSA-N 1 1 218.344 3.191 1 0 BGAFMO C[N@@H+]1[C@@H]2CC[C@H]1CC(CC(=O)c1ccccc1)C2 ZINC000026850675 173205796 /nfs/dbraw/zinc/20/57/96/173205796.db2.gz DHZKTPOSTCZRBL-LQDVMPOASA-N 1 1 243.350 3.132 1 0 BGAFMO c1ccc([C@@H]2Cc3ccccc3NC=[NH+]2)cc1 ZINC000027092133 188110462 /nfs/dbraw/zinc/11/04/62/188110462.db2.gz YXYCLARWQZIXDL-HNNXBMFYSA-N 1 1 222.291 3.424 1 0 BGAFMO c1ccc([C@H]2Cc3ccccc3NC=[NH+]2)cc1 ZINC000027092140 188109804 /nfs/dbraw/zinc/10/98/04/188109804.db2.gz YXYCLARWQZIXDL-OAHLLOKOSA-N 1 1 222.291 3.424 1 0 BGAFMO CC[N@@H+]1[C@@H]2CC[C@H]1Cc1[nH]c3ccccc3c12 ZINC000027101646 170041455 /nfs/dbraw/zinc/04/14/55/170041455.db2.gz DWODCBQTCVFXPQ-IINYFYTJSA-N 1 1 226.323 3.249 1 0 BGAFMO C[N@H+]1CCc2ccc3c4c2[C@H]1C[C@H]1C=CC=C(C3)[C@@H]41 ZINC000027200035 173171992 /nfs/dbraw/zinc/17/19/92/173171992.db2.gz QVBLTVPWLCQXFO-FVQBIDKESA-N 1 1 249.357 3.371 1 0 BGAFMO C[N@H+]1CCc2ccc3c4c2[C@H]1C[C@@H]1C=CC=C(C3)[C@@H]41 ZINC000027200041 173172015 /nfs/dbraw/zinc/17/20/15/173172015.db2.gz QVBLTVPWLCQXFO-NUEKZKHPSA-N 1 1 249.357 3.371 1 0 BGAFMO C[N@H+]1C[C@@H]2c3ccccc3[C@H]1[C@H]1CCC[C@H]12 ZINC000027210505 173190559 /nfs/dbraw/zinc/19/05/59/173190559.db2.gz SYUCGKZXQQTLMH-BEAPCOKYSA-N 1 1 213.324 3.187 1 0 BGAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H]2c1ccc(Cl)cc1 ZINC000027424835 173206785 /nfs/dbraw/zinc/20/67/85/173206785.db2.gz GIBMVDGLFWHJMW-YNEHKIRRSA-N 1 1 221.731 3.290 1 0 BGAFMO C[N@H+]1CCC[C@@H]1c1cc(-c2ccccc2)no1 ZINC000027517259 173035905 /nfs/dbraw/zinc/03/59/05/173035905.db2.gz NONKIUWFSVQOOU-CYBMUJFWSA-N 1 1 228.295 3.108 1 0 BGAFMO C[N@H+]1CCC[C@@H]1c1cc(Cc2ccccc2)no1 ZINC000027519459 173035644 /nfs/dbraw/zinc/03/56/44/173035644.db2.gz SJAJVNLJYJLUON-CQSZACIVSA-N 1 1 242.322 3.032 1 0 BGAFMO CCC[N@H+]1CCC[C@H]2C[C@@H]1c1ccc(O)cc12 ZINC000027524205 169201528 /nfs/dbraw/zinc/20/15/28/169201528.db2.gz IGSXTRMNXITSHG-XHDPSFHLSA-N 1 1 231.339 3.426 1 0 BGAFMO C[N@H+]1CC[C@@]2(c3cccc(O)c3)CCCC[C@H]2C1 ZINC000027636929 173140920 /nfs/dbraw/zinc/14/09/20/173140920.db2.gz ZMMPBZMELZHMIT-GOEBONIOSA-N 1 1 245.366 3.156 1 0 BGAFMO C[N@H+]1Cc2ccccc2[C@@]12CCc1ccccc12 ZINC000027637130 173200925 /nfs/dbraw/zinc/20/09/25/173200925.db2.gz IUQGSPLBQZMWMI-KRWDZBQOSA-N 1 1 235.330 3.322 1 0 BGAFMO C[N@H+]1Cc2ccccc2[C@]12CCc1ccccc12 ZINC000027637136 173202344 /nfs/dbraw/zinc/20/23/44/173202344.db2.gz IUQGSPLBQZMWMI-QGZVFWFLSA-N 1 1 235.330 3.322 1 0 BGAFMO CCC[N@H+]1CC[C@@]2(c3ccc(O)cc3)CC[C@@H]1C2 ZINC000027852068 169207724 /nfs/dbraw/zinc/20/77/24/169207724.db2.gz NEHTUDBJCBLDNI-ZBFHGGJFSA-N 1 1 245.366 3.298 1 0 BGAFMO CCC[N@H+]1CCC[C@@H]2c3ccccc3OC[C@H]21 ZINC000027855545 169198449 /nfs/dbraw/zinc/19/84/49/169198449.db2.gz QZAIELPUDDKTFH-TZMCWYRMSA-N 1 1 231.339 3.037 1 0 BGAFMO C[N@H+]1[C@@H]2Cc3ccccc3[C@@]1(C)c1ccccc12 ZINC000027885736 173205130 /nfs/dbraw/zinc/20/51/30/173205130.db2.gz VRDVKRKIXRRDOQ-SJORKVTESA-N 1 1 235.330 3.493 1 0 BGAFMO 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