smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCC(=O)CCCC ZINC000001605987 346459780 /nfs/dbraw/zinc/45/97/80/346459780.db2.gz NADMBULPSVEFAV-UHFFFAOYSA-N 0 0 226.404 5.277 40 30 BKEBRN CCCCCCCCC[C@@H](O)CCCCC ZINC000001606043 342705364 /nfs/dbraw/zinc/70/53/64/342705364.db2.gz RNZYPFVHWLRVPJ-HNNXBMFYSA-N 0 0 228.420 5.068 40 30 BKEBRN CCCCCCCCCCC1CCCC1 ZINC000001620643 134833746 /nfs/dbraw/zinc/83/37/46/134833746.db2.gz WOUVLFFZQCUYOL-UHFFFAOYSA-N 0 0 210.405 5.707 40 30 BKEBRN CCCCCCCCCCC[C@@H](O)C(C)(C)C ZINC000001680017 168649950 /nfs/dbraw/zinc/64/99/50/168649950.db2.gz HBPOFZORJJJCMN-OAHLLOKOSA-N 0 0 242.447 5.314 40 30 BKEBRN CCCCCCCCc1nc2ccccc2s1 ZINC000001682967 342708838 /nfs/dbraw/zinc/70/88/38/342708838.db2.gz XCLWNGDAGJERCT-UHFFFAOYSA-N 0 0 247.407 5.199 40 30 BKEBRN CCCCCCCCNc1ccc(Cl)cc1 ZINC000001683249 342708980 /nfs/dbraw/zinc/70/89/80/342708980.db2.gz KANKTZGXYAHUOW-UHFFFAOYSA-N 0 0 239.790 5.112 40 30 BKEBRN CCCCCC[C@@](CC#N)(CCC)CCCC ZINC000001684147 342708984 /nfs/dbraw/zinc/70/89/84/342708984.db2.gz KFYVODJSHSJAAF-MRXNPFEDSA-N 0 0 237.431 5.847 40 30 BKEBRN CCCCCCCCCCCCCC(C)C ZINC000001701493 342709930 /nfs/dbraw/zinc/70/99/30/342709930.db2.gz BANXPJUEBPWEOT-UHFFFAOYSA-N 0 0 226.448 6.344 40 30 BKEBRN CCCCCCCC[C@H](C)c1ccccc1O ZINC000001737298 383933814 /nfs/dbraw/zinc/93/38/14/383933814.db2.gz YYUUSAFRJJBDDU-AWEZNQCLSA-N 0 0 234.383 5.246 40 30 BKEBRN CCCCCCCCCCCCC[C@@H](C)O ZINC000001760838 342712172 /nfs/dbraw/zinc/71/21/72/342712172.db2.gz ALVGHPMGQNBJRC-OAHLLOKOSA-N 0 0 228.420 5.068 40 30 BKEBRN CCCCCCCCCCCCC[C@H](C)O ZINC000002035245 358148696 /nfs/dbraw/zinc/14/86/96/358148696.db2.gz ALVGHPMGQNBJRC-HNNXBMFYSA-N 0 0 228.420 5.068 40 30 BKEBRN CCCCCC[C@](CC#N)(CCC)CCCC ZINC000002047108 342715503 /nfs/dbraw/zinc/71/55/03/342715503.db2.gz KFYVODJSHSJAAF-INIZCTEOSA-N 0 0 237.431 5.847 40 30 BKEBRN CCCCCCCCCCCCSCC ZINC000002168388 342716527 /nfs/dbraw/zinc/71/65/27/342716527.db2.gz QECBTJWQRXCSCU-UHFFFAOYSA-N 0 0 230.461 5.660 40 30 BKEBRN CC(C)(C)CCCCCCCCCCS ZINC000002390128 383961453 /nfs/dbraw/zinc/96/14/53/383961453.db2.gz PNKZLZQZXPZBCE-UHFFFAOYSA-N 0 0 230.461 5.473 40 30 BKEBRN CCCCCCCCCc1ccsc1 ZINC000002504571 342721557 /nfs/dbraw/zinc/72/15/57/342721557.db2.gz UUHSVAMCIZLNDQ-UHFFFAOYSA-N 0 0 210.386 5.041 40 30 BKEBRN CCCCCCCCCCCCSCC#N ZINC000002516882 383968325 /nfs/dbraw/zinc/96/83/25/383968325.db2.gz INBMWUQPDJOXCH-UHFFFAOYSA-N 0 0 241.444 5.164 40 30 BKEBRN C=C(CCCC(=C)c1ccccc1)c1ccccc1 ZINC000002528349 187293864 /nfs/dbraw/zinc/29/38/64/187293864.db2.gz IADWADXXRTZWQV-UHFFFAOYSA-N 0 0 248.369 5.584 40 30 BKEBRN CCCCCCCNc1cccc2ccccc21 ZINC000002528909 168655780 /nfs/dbraw/zinc/65/57/80/168655780.db2.gz UXDPRXOBMCVXDZ-UHFFFAOYSA-N 0 0 241.378 5.222 40 30 BKEBRN C=Cc1ccc(CCCCCCCC)cc1 ZINC000002555317 383974427 /nfs/dbraw/zinc/97/44/27/383974427.db2.gz HLRQDIVVLOCZPH-UHFFFAOYSA-N 0 0 216.368 5.233 40 30 BKEBRN C=C(C)CCCCCCCCCCCCC ZINC000002560575 383976308 /nfs/dbraw/zinc/97/63/08/383976308.db2.gz FWQJRKLMXMTXDY-UHFFFAOYSA-N 0 0 224.432 6.264 40 30 BKEBRN CCCCCCCCCC[C@H](C)CCC ZINC000002563404 342724221 /nfs/dbraw/zinc/72/42/21/342724221.db2.gz ITVMHPMCNRGCIY-OAHLLOKOSA-N 0 0 212.421 5.953 40 30 BKEBRN CCCCCCCCCCCCC(=O)CC ZINC000002563406 342724296 /nfs/dbraw/zinc/72/42/96/342724296.db2.gz YELXTWKVTZTDCM-UHFFFAOYSA-N 0 0 226.404 5.277 40 30 BKEBRN CCCCCCCCCCCCC(C)C ZINC000002563407 358160733 /nfs/dbraw/zinc/16/07/33/358160733.db2.gz KUVMKLCGXIYSNH-UHFFFAOYSA-N 0 0 212.421 5.953 40 30 endogenous,in-man BKEBRN CCCCCCCCCCCC[C@H](C)CC ZINC000002563408 188081753 /nfs/dbraw/zinc/08/17/53/188081753.db2.gz FWXKCXJPHSAYMK-MRXNPFEDSA-N 0 0 226.448 6.344 40 30 in-vitro BKEBRN CCCCCCCCCCCCc1ccco1 ZINC000002572330 322811305 /nfs/dbraw/zinc/81/13/05/322811305.db2.gz YCHOIEWPPPNUFM-UHFFFAOYSA-N 0 0 236.399 5.743 40 30 BKEBRN CCCCCC/C=C/CCCCCCC ZINC000002600023 188100895 /nfs/dbraw/zinc/10/08/95/188100895.db2.gz ZXFYKYSBFXNVIG-FYWRMAATSA-N 0 0 210.405 5.874 40 30 endogenous,in-man BKEBRN ON=C1CCCCCCCCCCCCCC1 ZINC000005225592 386233246 /nfs/dbraw/zinc/23/32/46/386233246.db2.gz MIMLVMHHSQXPAY-UHFFFAOYSA-N 0 0 239.403 5.292 40 30 BKEBRN C=CCCCCCCCC/C=C/c1cccnc1 ZINC000013228385 136745262 /nfs/dbraw/zinc/74/52/62/136745262.db2.gz NSYHNTNNNVCHER-ACCUITESSA-N 0 0 243.394 5.402 40 30 BKEBRN C#Cc1ccc(-c2ccc(CCCCC)cc2)cc1 ZINC000054281458 166220186 /nfs/dbraw/zinc/22/01/86/166220186.db2.gz SVHXPGWTCYKGGU-UHFFFAOYSA-N 0 0 248.369 5.068 40 30 BKEBRN C=CC1CCC(C2CCC(CCCC)CC2)CC1 ZINC000055168484 369130468 /nfs/dbraw/zinc/13/04/68/369130468.db2.gz HNJLLLQZSIESBM-UHFFFAOYSA-N 0 0 248.454 5.975 40 30 BKEBRN CCCCCCCCCCCCC1CCCC1 ZINC000059022879 368411287 /nfs/dbraw/zinc/41/12/87/368411287.db2.gz UFGYKQGTOYNLLD-UHFFFAOYSA-N 0 0 238.459 6.488 40 30 BKEBRN CCCCCCCCCCCC(=O)c1ccc[nH]1 ZINC000059043556 519985099 /nfs/dbraw/zinc/98/50/99/519985099.db2.gz BJZWXCFXHPQTRJ-UHFFFAOYSA-N 0 0 249.398 5.118 40 30 BKEBRN CCCCCCCCc1cccc2ccccc21 ZINC000059246743 541517180 /nfs/dbraw/zinc/51/71/80/541517180.db2.gz MZOGBVZHJWAQSG-UHFFFAOYSA-N 0 0 240.390 5.743 40 30 BKEBRN CCCCCCCNc1ccc2ccccc2c1 ZINC000059312471 349204581 /nfs/dbraw/zinc/20/45/81/349204581.db2.gz AKPSOKFVVCVEJU-UHFFFAOYSA-N 0 0 241.378 5.222 40 30 BKEBRN C=CC(=C)CC/C=C(/C)CCC=C(C)C ZINC000059586886 386420649 /nfs/dbraw/zinc/42/06/49/386420649.db2.gz JSNRRGGBADWTMC-QINSGFPZSA-N 0 0 204.357 5.202 40 30 endogenous,in-man BKEBRN CCCCCC/C=C\CCCCCCCC=O ZINC000059725570 188008219 /nfs/dbraw/zinc/00/82/19/188008219.db2.gz QFPVVMKZTVQDTL-FPLPWBNLSA-N 0 0 238.415 5.443 40 30 in-vitro BKEBRN C=C(C)CCC[C@H](C)/C=C\C=C/c1ccccc1 ZINC000068564163 384753425 /nfs/dbraw/zinc/75/34/25/384753425.db2.gz LEJSMTBOCQPINL-SEIQZWNOSA-N 0 0 240.390 5.639 40 30 BKEBRN C=C(C)CCC[C@H](C)/C=C\C=C\c1ccccc1 ZINC000068564171 384753095 /nfs/dbraw/zinc/75/30/95/384753095.db2.gz LEJSMTBOCQPINL-SBYYXKRWSA-N 0 0 240.390 5.639 40 30 BKEBRN CCCCCCCCCCCC[C@@H](C)CC ZINC000070455155 384109071 /nfs/dbraw/zinc/10/90/71/384109071.db2.gz FWXKCXJPHSAYMK-INIZCTEOSA-N 0 0 226.448 6.344 40 30 biogenic,in-vitro BKEBRN CCCCCC/C=C/CCCCCCCCO ZINC000078036833 187396038 /nfs/dbraw/zinc/39/60/38/187396038.db2.gz LBIYNOAMNIKVKF-BQYQJAHWSA-N 0 0 240.431 5.236 40 30 BKEBRN CCCCCCCCCCCC[C@@H](C)CCC ZINC000078215317 219831028 /nfs/dbraw/zinc/83/10/28/219831028.db2.gz OREPYGSHKSWUCK-KRWDZBQOSA-N 0 0 240.475 6.734 40 30 BKEBRN CCCCCCCCCCCC[C@H](C)CCC ZINC000078215318 187280887 /nfs/dbraw/zinc/28/08/87/187280887.db2.gz OREPYGSHKSWUCK-QGZVFWFLSA-N 0 0 240.475 6.734 40 30 biogenic,in-vitro BKEBRN CCCCCCCCCCCc1ccc(O)cc1 ZINC000081224706 384609669 /nfs/dbraw/zinc/60/96/69/384609669.db2.gz XJEHLEHQNAUGKA-UHFFFAOYSA-N 0 0 248.410 5.466 40 30 BKEBRN CCCCCCCCCC[C@@H](C)CCC ZINC000082042136 384645517 /nfs/dbraw/zinc/64/55/17/384645517.db2.gz ITVMHPMCNRGCIY-HNNXBMFYSA-N 0 0 212.421 5.953 40 30 BKEBRN CCCCCCCCCCCCCCCC#N ZINC000082149503 384647336 /nfs/dbraw/zinc/64/73/36/384647336.db2.gz WGXGAUQEMYSVJM-UHFFFAOYSA-N 0 0 237.431 5.991 40 30 BKEBRN CCCCCCCCCC[C@H](O)CCCCC ZINC000082189787 384740464 /nfs/dbraw/zinc/74/04/64/384740464.db2.gz ADGQOCBSNYMAQS-MRXNPFEDSA-N 0 0 242.447 5.458 40 30 BKEBRN CCCCCCCCCC[C@@H](O)CCCCC ZINC000082189788 384738802 /nfs/dbraw/zinc/73/88/02/384738802.db2.gz ADGQOCBSNYMAQS-INIZCTEOSA-N 0 0 242.447 5.458 40 30 BKEBRN CCCCCCCCCCc1ccc(O)cc1 ZINC000085947952 534983385 /nfs/dbraw/zinc/98/33/85/534983385.db2.gz CGTLMVREWQIWEC-UHFFFAOYSA-N 0 0 234.383 5.075 40 30 BKEBRN C=C(CC)CC/C=C(\C)CCC=C(C)C ZINC000091351744 187709581 /nfs/dbraw/zinc/70/95/81/187709581.db2.gz APAPGJJZPJQKJJ-NTCAYCPXSA-N 0 0 206.373 5.426 40 30 BKEBRN CCCCCCCC[C@@H](C)c1ccccc1O ZINC000095719411 344355740 /nfs/dbraw/zinc/35/57/40/344355740.db2.gz YYUUSAFRJJBDDU-CQSZACIVSA-N 0 0 234.383 5.246 40 30 BKEBRN CCCCCCCCCCCCC[C@@H]1CO1 ZINC000100018558 520008383 /nfs/dbraw/zinc/00/83/83/520008383.db2.gz QMIBIXKZPBEGTE-OAHLLOKOSA-N 0 0 226.404 5.086 40 30 BKEBRN CCCCCCCCc1ccc(C(=O)CC)cc1 ZINC000100069923 187290733 /nfs/dbraw/zinc/29/07/33/187290733.db2.gz JNYGRBAJMGFWPJ-UHFFFAOYSA-N 0 0 246.394 5.182 40 30 BKEBRN CCCCCCCCCCOc1ccccc1 ZINC000100075271 520023407 /nfs/dbraw/zinc/02/34/07/520023407.db2.gz QECQLMGRLZYSEW-UHFFFAOYSA-N 0 0 234.383 5.206 40 30 BKEBRN CCCCCCCCCCCCCCC(C)C ZINC000100104887 384617053 /nfs/dbraw/zinc/61/70/53/384617053.db2.gz FNWWOHKUXFTKGN-UHFFFAOYSA-N 0 0 240.475 6.734 40 30 BKEBRN CCCCCC/C=C\CCCCCCC ZINC000100165861 191062272 /nfs/dbraw/zinc/06/22/72/191062272.db2.gz ZXFYKYSBFXNVIG-SQFISAMPSA-N 0 0 210.405 5.874 40 30 BKEBRN CCCCCCC/C=C\CCCCCCCC ZINC000100166250 387518517 /nfs/dbraw/zinc/51/85/17/387518517.db2.gz BIQKRILZMDQPHI-ICFOKQHNSA-N 0 0 238.459 6.654 40 30 BKEBRN CCCCCCCCC[C@H](O)CCCCC ZINC000100300693 384630462 /nfs/dbraw/zinc/63/04/62/384630462.db2.gz RNZYPFVHWLRVPJ-OAHLLOKOSA-N 0 0 228.420 5.068 40 30 BKEBRN CCCCCCCCC[C@H](O)CCCCCC ZINC000100300703 384630031 /nfs/dbraw/zinc/63/00/31/384630031.db2.gz SFFVATKALSIZGN-MRXNPFEDSA-N 0 0 242.447 5.458 40 30 BKEBRN CCCCCCCCC[C@@H](O)CCCCCC ZINC000100300706 384630988 /nfs/dbraw/zinc/63/09/88/384630988.db2.gz SFFVATKALSIZGN-INIZCTEOSA-N 0 0 242.447 5.458 40 30 BKEBRN CCCCCCCCCCC(=O)CCCCC ZINC000100301502 384633181 /nfs/dbraw/zinc/63/31/81/384633181.db2.gz CIAHHJXQZXLMPN-UHFFFAOYSA-N 0 0 240.431 5.667 40 30 BKEBRN CCCCCCCCCCCCCCSC ZINC000100310645 384632884 /nfs/dbraw/zinc/63/28/84/384632884.db2.gz HMRLUJVOJIHNDQ-UHFFFAOYSA-N 0 0 244.488 6.051 40 30 BKEBRN CCCCCCCCCC(=O)c1ccc(C)cc1 ZINC000100924913 519979848 /nfs/dbraw/zinc/97/98/48/519979848.db2.gz CNJIMVPFOBWAMW-UHFFFAOYSA-N 0 0 246.394 5.318 40 30 BKEBRN CCCCCCCCCC(=O)c1cccs1 ZINC000100931380 519980465 /nfs/dbraw/zinc/98/04/65/519980465.db2.gz DQOJADJTCNMTPI-UHFFFAOYSA-N 0 0 238.396 5.072 40 30 BKEBRN CCCCCCCCCCCCSCCC ZINC000101020161 384662138 /nfs/dbraw/zinc/66/21/38/384662138.db2.gz JSIGETQGUMEVQW-UHFFFAOYSA-N 0 0 244.488 6.051 40 30 BKEBRN CCCCCCCC/N=N\CCCCCCC ZINC000102036544 384697043 /nfs/dbraw/zinc/69/70/43/384697043.db2.gz ZLJOAFYQDOEERB-MSUUIHNZSA-N 0 0 240.435 5.770 40 30 BKEBRN CCCCCCCC/N=N/CCCCCCC ZINC000102036547 384695443 /nfs/dbraw/zinc/69/54/43/384695443.db2.gz ZLJOAFYQDOEERB-WUKNDPDISA-N 0 0 240.435 5.770 40 30 BKEBRN CCCCCCCCCCCC[C@](C)(O)CC ZINC000103000478 188324172 /nfs/dbraw/zinc/32/41/72/188324172.db2.gz PCJGAWYSKMMVAE-MRXNPFEDSA-N 0 0 242.447 5.458 40 30 BKEBRN CCCCCCCCCCCC[C@@](C)(O)CC ZINC000103000480 188323551 /nfs/dbraw/zinc/32/35/51/188323551.db2.gz PCJGAWYSKMMVAE-INIZCTEOSA-N 0 0 242.447 5.458 40 30 BKEBRN CCCCCCCCCCC[C@H](O)CCC ZINC000103586875 384778073 /nfs/dbraw/zinc/77/80/73/384778073.db2.gz GVQUJSXHKIUDCK-OAHLLOKOSA-N 0 0 228.420 5.068 40 30 BKEBRN CCCCCCCCCCC[C@@H](O)CCC ZINC000103586880 520018300 /nfs/dbraw/zinc/01/83/00/520018300.db2.gz GVQUJSXHKIUDCK-HNNXBMFYSA-N 0 0 228.420 5.068 40 30 BKEBRN CCCCCCCCCCCC[C@H](O)CCC ZINC000103628783 384781248 /nfs/dbraw/zinc/78/12/48/384781248.db2.gz JIMMILCKVYOFET-MRXNPFEDSA-N 0 0 242.447 5.458 40 30 BKEBRN CCCCCCCCCCCC[C@@H](O)CCC ZINC000103628784 384782224 /nfs/dbraw/zinc/78/22/24/384782224.db2.gz JIMMILCKVYOFET-INIZCTEOSA-N 0 0 242.447 5.458 40 30 BKEBRN CCCCCCCCCCC[C@H](O)C(C)(C)C ZINC000104041121 384792861 /nfs/dbraw/zinc/79/28/61/384792861.db2.gz HBPOFZORJJJCMN-HNNXBMFYSA-N 0 0 242.447 5.314 40 30 BKEBRN C=C(CC)CC/C=C(/C)CCC=C(C)C ZINC000113077424 370374046 /nfs/dbraw/zinc/37/40/46/370374046.db2.gz APAPGJJZPJQKJJ-QINSGFPZSA-N 0 0 206.373 5.426 40 30 BKEBRN CCCCCCCCCC[Si](C)(C)C ZINC000195762265 368413741 /nfs/dbraw/zinc/41/37/41/368413741.db2.gz WTZBVIIGQDJARG-UHFFFAOYSA-N 0 0 214.469 5.465 40 30 BKEBRN CC(C)CC(C)(C)C#CC(C)(C)CC(C)C ZINC000198048227 411293079 /nfs/dbraw/zinc/29/30/79/411293079.db2.gz DCAZNTOSTOZBEI-UHFFFAOYSA-N 0 0 222.416 5.134 40 30 BKEBRN C=C[C@H]1CC[C@H](C2CCC(CCCC)CC2)CC1 ZINC000245204816 519300270 /nfs/dbraw/zinc/30/02/70/519300270.db2.gz HNJLLLQZSIESBM-HFFNAHSWSA-N 0 0 248.454 5.975 40 30 BKEBRN C=C[C@H]1CC[C@H](C2CCC(CCC)CC2)CC1 ZINC000263616737 187396948 /nfs/dbraw/zinc/39/69/48/187396948.db2.gz KHDBEDDPFRHGCN-WXFZTKORSA-N 0 0 234.427 5.585 40 30 BKEBRN C=C(C)CCC(=C)CCC(=C)c1ccc(C)cc1 ZINC000408947022 385401777 /nfs/dbraw/zinc/40/17/77/385401777.db2.gz NMBHVKQZWYZEAD-UHFFFAOYSA-N 0 0 240.390 5.701 40 30 BKEBRN