smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)C[C@H]1N[C@]2(C)c2ccccc21 ZINC000001494588 188273549 /nfs/dbraw/zinc/27/35/49/188273549.db2.gz COTWLMPTKSJPGT-SJORKVTESA-N 0 3 235.330 3.459 1 0 BGAFHN N=C(c1ccccc1)N(O)C1CCCCC1 ZINC000001617804 181206167 /nfs/dbraw/zinc/20/61/67/181206167.db2.gz PFSJPBGXWOXIDL-UHFFFAOYSA-N 0 3 218.300 3.036 1 0 BGAFHN C[C@H]1c2ccccc2CCN1c1ccncc1 ZINC000013489833 132322084 /nfs/dbraw/zinc/32/20/84/132322084.db2.gz WTYOQDKELIYOOL-LBPRGKRZSA-N 0 3 224.307 3.205 1 0 BGAFHN C[C@@H]1c2ccccc2CCN1c1ccncc1 ZINC000013489834 132321941 /nfs/dbraw/zinc/32/19/41/132321941.db2.gz WTYOQDKELIYOOL-GFCCVEGCSA-N 0 3 224.307 3.205 1 0 BGAFHN C[C@@H]1CN(c2ccncc2)Cc2ccccc21 ZINC000013489835 132322022 /nfs/dbraw/zinc/32/20/22/132322022.db2.gz HHEZCTJDFDQBCZ-GFCCVEGCSA-N 0 3 224.307 3.205 1 0 BGAFHN C[C@H]1CN(c2ccncc2)Cc2ccccc21 ZINC000013489836 132322102 /nfs/dbraw/zinc/32/21/02/132322102.db2.gz HHEZCTJDFDQBCZ-LBPRGKRZSA-N 0 3 224.307 3.205 1 0 BGAFHN Clc1ccc2c(c1)CCN(c1ccncc1)C2 ZINC000013489838 132322067 /nfs/dbraw/zinc/32/20/67/132322067.db2.gz AHYWGECZZBWYCJ-UHFFFAOYSA-N 0 3 244.725 3.298 1 0 BGAFHN Clc1cccc2c1CN(c1ccncc1)CC2 ZINC000013489840 132321856 /nfs/dbraw/zinc/32/18/56/132321856.db2.gz AGCMMQLWZZLYDX-UHFFFAOYSA-N 0 3 244.725 3.298 1 0 BGAFHN CN1CCCC[C@@H]1CCC(=O)c1cccs1 ZINC000013554220 173005087 /nfs/dbraw/zinc/00/50/87/173005087.db2.gz JOQXBWQUNCZTSR-LLVKDONJSA-N 0 3 237.368 3.195 1 0 BGAFHN CN1CCCC[C@H]1CCC(=O)c1cccs1 ZINC000013554221 173008163 /nfs/dbraw/zinc/00/81/63/173008163.db2.gz JOQXBWQUNCZTSR-NSHDSACASA-N 0 3 237.368 3.195 1 0 BGAFHN CN1CCCC[C@@H]1CCC(=O)c1ccc(F)cc1 ZINC000013554224 173004853 /nfs/dbraw/zinc/00/48/53/173004853.db2.gz UKLGAMQZOAFLKB-CQSZACIVSA-N 0 3 249.329 3.273 1 0 BGAFHN CN1CCCC[C@H]1CCC(=O)c1ccc(F)cc1 ZINC000013554225 173008470 /nfs/dbraw/zinc/00/84/70/173008470.db2.gz UKLGAMQZOAFLKB-AWEZNQCLSA-N 0 3 249.329 3.273 1 0 BGAFHN CN1CC[C@H]2c3c4ccccc4[nH]c3CC[C@H]2C1 ZINC000013731920 173163753 /nfs/dbraw/zinc/16/37/53/173163753.db2.gz DYADXWCUDMKIIG-NWDGAFQWSA-N 0 3 240.350 3.149 1 0 BGAFHN CN1CC[C@@H]2c3c4ccccc4[nH]c3CC[C@H]2C1 ZINC000013731922 173137116 /nfs/dbraw/zinc/13/71/16/173137116.db2.gz DYADXWCUDMKIIG-RYUDHWBXSA-N 0 3 240.350 3.149 1 0 BGAFHN CCCN(c1ccncc1)n1cccc1Cl ZINC000013745996 169183629 /nfs/dbraw/zinc/18/36/29/169183629.db2.gz DXUBLNCNQLMUAY-UHFFFAOYSA-N 0 3 235.718 3.216 1 0 BGAFHN CCCCc1ccc([C@@H]2CCCN2C)cn1 ZINC000013819449 169023844 /nfs/dbraw/zinc/02/38/44/169023844.db2.gz UVPSJZOMAYWEBU-AWEZNQCLSA-N 0 3 218.344 3.191 1 0 BGAFHN CN1CCC[C@H]1CSc1cccc(F)c1 ZINC000026382071 173058901 /nfs/dbraw/zinc/05/89/01/173058901.db2.gz TVEQYHRASGDCPO-NSHDSACASA-N 0 3 225.332 3.012 1 0 BGAFHN Cc1cc([C@@H]2CC[C@H](c3ccccc3)N2C)on1 ZINC000026403383 178240779 /nfs/dbraw/zinc/24/07/79/178240779.db2.gz HUTZSALGHUJHBI-KGLIPLIRSA-N 0 3 242.322 3.491 1 0 BGAFHN Cc1cc([C@@H]2CC[C@@H](c3ccccc3)N2C)on1 ZINC000026404003 178240808 /nfs/dbraw/zinc/24/08/08/178240808.db2.gz HUTZSALGHUJHBI-KBPBESRZSA-N 0 3 242.322 3.491 1 0 BGAFHN CCCC[C@H]1CC[C@@H](c2cc(C)no2)N1C ZINC000026474061 169014372 /nfs/dbraw/zinc/01/43/72/169014372.db2.gz DDFOCOFEWYQQDB-RYUDHWBXSA-N 0 3 222.332 3.309 1 0 BGAFHN CCC[NH+](CCC)CCc1ccc(F)c([O-])c1 ZINC000026489832 169146921 /nfs/dbraw/zinc/14/69/21/169146921.db2.gz ZVROUTUQLJOEKS-UHFFFAOYSA-N 0 3 239.334 3.196 1 0 BGAFHN c1cc2c3c(n4c2c(c1)CNCC4)CCCCC3 ZINC000026577208 183373079 /nfs/dbraw/zinc/37/30/79/183373079.db2.gz CJMKQMOGWDZRAX-UHFFFAOYSA-N 0 3 240.350 3.013 1 0 BGAFHN Cc1cccc(C)c1C1=CCN(C)CC1 ZINC000026737409 179033599 /nfs/dbraw/zinc/03/35/99/179033599.db2.gz AKODWPTUHCBVGC-UHFFFAOYSA-N 0 3 201.313 3.022 1 0 BGAFHN CN1CC[C@@H]2CCc3[nH]c4ccccc4c3[C@H]2C1 ZINC000026817575 173134166 /nfs/dbraw/zinc/13/41/66/173134166.db2.gz BOBVEDPUIUXBRK-AAEUAGOBSA-N 0 3 240.350 3.149 1 0 BGAFHN CCCCc1ccc([C@H]2CCCN2C)cn1 ZINC000026817826 169024325 /nfs/dbraw/zinc/02/43/25/169024325.db2.gz UVPSJZOMAYWEBU-CQSZACIVSA-N 0 3 218.344 3.191 1 0 BGAFHN C[C@@H]1CC(C)(C)N[C@H](CCc2ccccc2)O1 ZINC000026818428 176052800 /nfs/dbraw/zinc/05/28/00/176052800.db2.gz FTKMTKKBBQOHBM-OCCSQVGLSA-N 0 3 233.355 3.122 1 0 BGAFHN CCN1[C@@H]2CC[C@H]1Cc1[nH]c3ccccc3c12 ZINC000027101646 170041456 /nfs/dbraw/zinc/04/14/56/170041456.db2.gz DWODCBQTCVFXPQ-IINYFYTJSA-N 0 3 226.323 3.249 1 0 BGAFHN CN1CCC[C@@H]1c1cc(-c2ccccc2)no1 ZINC000027517259 173035906 /nfs/dbraw/zinc/03/59/06/173035906.db2.gz NONKIUWFSVQOOU-CYBMUJFWSA-N 0 3 228.295 3.108 1 0 BGAFHN C[C@H]1CCc2ccc(Cl)c(Cl)c2CN1 ZINC000027552158 177208965 /nfs/dbraw/zinc/20/89/65/177208965.db2.gz XEAHOJNGYGBQTH-ZETCQYMHSA-N 0 3 230.138 3.418 1 0 BGAFHN C[C@@H]1CCc2ccc(Cl)c(Cl)c2CN1 ZINC000027552368 176239574 /nfs/dbraw/zinc/23/95/74/176239574.db2.gz XEAHOJNGYGBQTH-SSDOTTSWSA-N 0 3 230.138 3.418 1 0 BGAFHN CN1Cc2ccccc2[C@@]12CCc1ccccc12 ZINC000027637130 173200927 /nfs/dbraw/zinc/20/09/27/173200927.db2.gz IUQGSPLBQZMWMI-KRWDZBQOSA-N 0 3 235.330 3.322 1 0 BGAFHN CN1Cc2ccccc2[C@]12CCc1ccccc12 ZINC000027637136 173202346 /nfs/dbraw/zinc/20/23/46/173202346.db2.gz IUQGSPLBQZMWMI-QGZVFWFLSA-N 0 3 235.330 3.322 1 0 BGAFHN CN1[C@@H]2Cc3ccccc3[C@@]1(C)c1ccccc12 ZINC000027885736 173205133 /nfs/dbraw/zinc/20/51/33/173205133.db2.gz VRDVKRKIXRRDOQ-SJORKVTESA-N 0 3 235.330 3.493 1 0 BGAFHN CN1CCC(Sc2c[nH]c3ccccc23)CC1 ZINC000027893266 173000138 /nfs/dbraw/zinc/00/01/38/173000138.db2.gz GFEGJRWQLJEXHJ-UHFFFAOYSA-N 0 3 246.379 3.354 1 0 BGAFHN CN1CCc2cccc(-c3ccccc3)c2C1 ZINC000028021594 173172552 /nfs/dbraw/zinc/17/25/52/173172552.db2.gz XBKQADUXVZAYDY-UHFFFAOYSA-N 0 3 223.319 3.342 1 0 in-vivo BGAFHN CN1CCC[C@@H]1c1cc2ccccc2o1 ZINC000028465979 173037405 /nfs/dbraw/zinc/03/74/05/173037405.db2.gz UFURGWJSEGJTTD-LLVKDONJSA-N 0 3 201.269 3.200 1 0 BGAFHN CN1CCC[C@H]1c1cc2ccccc2o1 ZINC000028465984 173058305 /nfs/dbraw/zinc/05/83/05/173058305.db2.gz UFURGWJSEGJTTD-NSHDSACASA-N 0 3 201.269 3.200 1 0 BGAFHN CN1[C@H]2C=C(c3c[nH]c4ccccc34)C[C@@H]1CC2 ZINC000028564764 173207288 /nfs/dbraw/zinc/20/72/88/173207288.db2.gz ZOMRBJBMKLVVRD-OLZOCXBDSA-N 0 3 238.334 3.418 1 0 BGAFHN Cc1cccc2c1[C@H]1Cc3ccccc3[C@]2(C)N1 ZINC000028756911 179225152 /nfs/dbraw/zinc/22/51/52/179225152.db2.gz KZWLYMGILKJVKV-WBVHZDCISA-N 0 3 235.330 3.459 1 0 BGAFHN Cc1cccc2c1C[C@H]1N[C@]2(C)c2ccccc21 ZINC000028758107 179218254 /nfs/dbraw/zinc/21/82/54/179218254.db2.gz GSRJLVZSPVWLFY-IAGOWNOFSA-N 0 3 235.330 3.459 1 0 BGAFHN CN(C)C/C=C(/c1ccccc1)c1cccnc1 ZINC000029316100 172398397 /nfs/dbraw/zinc/39/83/97/172398397.db2.gz JQUWEEDFHZIBHG-YBEGLDIGSA-N 0 3 238.334 3.075 1 0 BGAFHN Cc1cc(N)nc(CCCc2ccccc2)c1 ZINC000029565141 178109970 /nfs/dbraw/zinc/10/99/70/178109970.db2.gz AYSDOKDTTQGSIU-UHFFFAOYSA-N 0 3 226.323 3.148 1 0 BGAFHN c1ccc2c(c1)C[C@@H]1CN[C@H]2c2ccccc21 ZINC000031596845 183449124 /nfs/dbraw/zinc/44/91/24/183449124.db2.gz WJBGPJTZOSLZQG-MLGOLLRUSA-N 0 3 221.303 3.019 1 0 BGAFHN CN1CC[C@@H]2c3c4ccccc4[nH]c3CC[C@@H]2C1 ZINC000040818544 173136007 /nfs/dbraw/zinc/13/60/07/173136007.db2.gz DYADXWCUDMKIIG-NEPJUHHUSA-N 0 3 240.350 3.149 1 0 BGAFHN C[C@H](NC1CCC1)C(=O)c1cccc(Cl)c1 ZINC000045245576 176828887 /nfs/dbraw/zinc/82/88/87/176828887.db2.gz HKOVZQZDXNHYOJ-VIFPVBQESA-N 0 3 237.730 3.053 1 0 in-vitro BGAFHN CC(C)[C@@H]1Cc2nc3ccccc3c(N)c2C1 ZINC000045321689 187269546 /nfs/dbraw/zinc/26/95/46/187269546.db2.gz CDFLZOARMJGEQE-JTQLQIEISA-N 0 3 226.323 3.188 1 0 BGAFHN Cc1cccc(C(=O)[C@@H](C)NC2CCCC2)c1 ZINC000045348726 187269437 /nfs/dbraw/zinc/26/94/37/187269437.db2.gz VLLKJTHFWNJPCE-GFCCVEGCSA-N 0 3 231.339 3.098 1 0 in-vivo BGAFHN Cc1cccc(C(=O)[C@H](C)NC2CCCC2)c1 ZINC000045348729 187269671 /nfs/dbraw/zinc/26/96/71/187269671.db2.gz VLLKJTHFWNJPCE-LBPRGKRZSA-N 0 3 231.339 3.098 1 0 in-vivo BGAFHN CN1CCC=C(c2ccc(Cl)cc2)C1 ZINC000045372744 188297411 /nfs/dbraw/zinc/29/74/11/188297411.db2.gz VWTALPGQALRNAL-UHFFFAOYSA-N 0 3 207.704 3.059 1 0 BGAFHN CCCCn1c(N)ncc1-c1ccc(F)cc1 ZINC000066112064 169032633 /nfs/dbraw/zinc/03/26/33/169032633.db2.gz ZBCXRPSGNOSIHV-UHFFFAOYSA-N 0 3 233.290 3.072 1 0 BGAFHN CN1C[C@H]2Cc3ccccc3[C@@H]1c1ccccc12 ZINC000072114798 173199057 /nfs/dbraw/zinc/19/90/57/173199057.db2.gz CAPLZWSPLRNADS-CXAGYDPISA-N 0 3 235.330 3.361 1 0 BGAFHN CC(C)[C@@H](C)NCc1coc(-c2ccccc2)n1 ZINC000072185186 167383231 /nfs/dbraw/zinc/38/32/31/167383231.db2.gz OBYISVDKOJBQQO-GFCCVEGCSA-N 0 3 244.338 3.476 1 0 BGAFHN CC(C)[C@H](C)NCc1coc(-c2ccccc2)n1 ZINC000072185187 187276219 /nfs/dbraw/zinc/27/62/19/187276219.db2.gz OBYISVDKOJBQQO-LBPRGKRZSA-N 0 3 244.338 3.476 1 0 BGAFHN CN1Cc2cc(F)ccc2[C@H](c2ccccc2)C1 ZINC000095559508 173199674 /nfs/dbraw/zinc/19/96/74/173199674.db2.gz LULUPYXXDWTNNO-INIZCTEOSA-N 0 3 241.309 3.403 1 0 BGAFHN CN1Cc2cc(F)ccc2[C@@H](c2ccccc2)C1 ZINC000095559509 173198968 /nfs/dbraw/zinc/19/89/68/173198968.db2.gz LULUPYXXDWTNNO-MRXNPFEDSA-N 0 3 241.309 3.403 1 0 BGAFHN CC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1 ZINC000096916545 168137615 /nfs/dbraw/zinc/13/76/15/168137615.db2.gz LZURKQJEUOBPEP-IYBDPMFKSA-N 0 3 236.318 3.491 1 0 BGAFHN C[C@@H]1C(=O)C[C@@H](C(C)(C)C)N[C@@H]1C(C)(C)C ZINC000103220270 176043840 /nfs/dbraw/zinc/04/38/40/176043840.db2.gz SXWHWRLSIYZHJH-USWWRNFRSA-N 0 3 225.376 3.014 1 0 BGAFHN Cc1nc(NC2CCCCC2)c(C)c(C)c1O ZINC000143709880 180015586 /nfs/dbraw/zinc/01/55/86/180015586.db2.gz LUYLQKJTNSCIJP-UHFFFAOYSA-N 0 3 234.343 3.457 1 0 BGAFHN Cc1nc(NCc2ccccc2)c(C)c(C)c1O ZINC000143777968 180020153 /nfs/dbraw/zinc/02/01/53/180020153.db2.gz VXLUNNPCWNZJDU-UHFFFAOYSA-N 0 3 242.322 3.325 1 0 BGAFHN Cc1nc(Nc2ccccc2)c(C)c(C)c1O ZINC000143793464 188157219 /nfs/dbraw/zinc/15/72/19/188157219.db2.gz YQQRRYHGRZBULH-UHFFFAOYSA-N 0 3 228.295 3.456 1 0 BGAFHN C[C@@H]1C(=O)C[C@H](C(C)(C)C)N[C@@H]1C(C)(C)C ZINC000169306839 176043548 /nfs/dbraw/zinc/04/35/48/176043548.db2.gz SXWHWRLSIYZHJH-JLLWLGSASA-N 0 3 225.376 3.014 1 0 BGAFHN N#[N+]C(=C([O-])c1ccccc1)c1ccccc1 ZINC000006095543 342773536 /nfs/dbraw/zinc/77/35/36/342773536.db2.gz MIRLIJAGOLVCQI-CYBMUJFWSA-N 0 3 223.255 3.464 2 0 BGAFHN CC(C)N[C@@H](C)C(=O)c1ccc2ccccc2c1 ZINC000000276778 167130268 /nfs/dbraw/zinc/13/02/68/167130268.db2.gz RZEGAUHOOVLKOZ-LBPRGKRZSA-N 0 3 241.334 3.409 3 0 BGAFHN CC(C)N[C@H](C)C(=O)c1ccc2ccccc2c1 ZINC000000276780 167138488 /nfs/dbraw/zinc/13/84/88/167138488.db2.gz RZEGAUHOOVLKOZ-GFCCVEGCSA-N 0 3 241.334 3.409 3 0 BGAFHN COc1ccc2c(C)nn(C)c3cccc1c23 ZINC000005191983 175204515 /nfs/dbraw/zinc/20/45/15/175204515.db2.gz DXWZBFBWUGZCLO-UHFFFAOYSA-N 0 3 226.279 3.044 3 0 BGAFHN