smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name ON=C1CCCCCCCCCCC1 ZINC000000163518 351272573 /nfs/dbraw/zinc/27/25/73/351272573.db2.gz SCRFXJBEIINMIC-UHFFFAOYSA-N 0 0 197.322 4.121 50 30 AIEARN CCCCCCCCCCCC=O ZINC000001529404 342946603 /nfs/dbraw/zinc/94/66/03/342946603.db2.gz HFJRKMMYBMWEAD-UHFFFAOYSA-N 0 0 184.323 4.106 50 30 endogenous,in-man AIEARN CCCCCCCCC(C)C ZINC000001571092 342948092 /nfs/dbraw/zinc/94/80/92/342948092.db2.gz CNPVJWYWYZMPDS-UHFFFAOYSA-N 0 0 156.313 4.393 50 30 endogenous,in-man AIEARN CCCCCC#CCCCCC ZINC000001571094 342948176 /nfs/dbraw/zinc/94/81/76/342948176.db2.gz IHPFQAOOSAGSPN-UHFFFAOYSA-N 0 0 166.308 4.150 50 30 AIEARN CCCCCCCCCCCC#N ZINC000001577040 351288365 /nfs/dbraw/zinc/28/83/65/351288365.db2.gz VXCUURYYWGCLIH-UHFFFAOYSA-N 0 0 181.323 4.431 50 30 AIEARN CCCCCCCCCCC(=O)CC ZINC000001605990 342951694 /nfs/dbraw/zinc/95/16/94/342951694.db2.gz ZDIXOWNDGFVYNK-UHFFFAOYSA-N 0 0 198.350 4.496 50 30 AIEARN CCCCCCCCCC(=O)CCC ZINC000001606024 342951738 /nfs/dbraw/zinc/95/17/38/342951738.db2.gz JWSRUPAFLPWLNO-UHFFFAOYSA-N 0 0 198.350 4.496 50 30 biogenic,in-vitro AIEARN CCCCCCCCC(=O)CCC ZINC000001606041 342951633 /nfs/dbraw/zinc/95/16/33/342951633.db2.gz AVQSOIZWTINZLU-UHFFFAOYSA-N 0 0 184.323 4.106 50 30 AIEARN CCCCCCCCCC(=O)CC ZINC000001606044 342951680 /nfs/dbraw/zinc/95/16/80/342951680.db2.gz PERIHWAPLOBAJM-UHFFFAOYSA-N 0 0 184.323 4.106 50 30 AIEARN CCCCCCCCCSCC ZINC000001606256 171163228 /nfs/dbraw/zinc/16/32/28/171163228.db2.gz LUAABLIRQSWMGZ-UHFFFAOYSA-N 0 0 188.380 4.490 50 30 AIEARN CCCCCCCC(C)C ZINC000001615328 342952159 /nfs/dbraw/zinc/95/21/59/342952159.db2.gz SGVYKUFIHHTIFL-UHFFFAOYSA-N 0 0 142.286 4.003 50 30 AIEARN CCCCCCCc1ccccc1 ZINC000001632627 342953124 /nfs/dbraw/zinc/95/31/24/342953124.db2.gz LBNXAWYDQUGHGX-UHFFFAOYSA-N 0 0 176.303 4.200 50 30 AIEARN CCCCCCCCCC ZINC000001648227 170999243 /nfs/dbraw/zinc/99/92/43/170999243.db2.gz DIOQZVSQGTUSAI-UHFFFAOYSA-N 0 0 142.286 4.147 50 30 endogenous,in-man AIEARN CCCCCCCCCCCC(C)=O ZINC000001653218 342954527 /nfs/dbraw/zinc/95/45/27/342954527.db2.gz CYIFVRUOHKNECG-UHFFFAOYSA-N 0 0 198.350 4.496 50 30 endogenous,in-man AIEARN CCCCCCCCCCC#N ZINC000001672957 342956931 /nfs/dbraw/zinc/95/69/31/342956931.db2.gz SZKKNEOUHLFYNA-UHFFFAOYSA-N 0 0 167.296 4.041 50 30 AIEARN CCCCCCCCCCCS ZINC000001672961 342956839 /nfs/dbraw/zinc/95/68/39/342956839.db2.gz CCIDWXHLGNEQSL-UHFFFAOYSA-N 0 0 188.380 4.447 50 30 AIEARN C=CCCCCCCCCC ZINC000001699445 325595936 /nfs/dbraw/zinc/59/59/36/325595936.db2.gz DCTOHCCUXLBQMS-UHFFFAOYSA-N 0 0 154.297 4.313 50 30 endogenous,in-man AIEARN CCCCCCCNc1ccccc1 ZINC000001724010 342962478 /nfs/dbraw/zinc/96/24/78/342962478.db2.gz JHXGAYWKTQKNGW-UHFFFAOYSA-N 0 0 191.318 4.069 50 30 AIEARN CCCCCC/C=C1\CCCCC1=O ZINC000001813573 166848473 /nfs/dbraw/zinc/84/84/73/166848473.db2.gz CSVZOOMJWBCXPP-FMIVXFBMSA-N 0 0 194.318 4.026 50 30 AIEARN CCCCCCCCCCCCC=O ZINC000002023332 171003395 /nfs/dbraw/zinc/00/33/95/171003395.db2.gz BGEHHAVMRVXCGR-UHFFFAOYSA-N 0 0 198.350 4.496 50 30 endogenous,in-man AIEARN CCCCCCCCCCC(C)=O ZINC000002034113 171004088 /nfs/dbraw/zinc/00/40/88/171004088.db2.gz LSKONYYRONEBKA-UHFFFAOYSA-N 0 0 184.323 4.106 50 30 endogenous,in-man AIEARN CCCCCCCCCCF ZINC000002040789 171004329 /nfs/dbraw/zinc/00/43/29/171004329.db2.gz LHLRHWJTTUCDQA-UHFFFAOYSA-N 0 0 160.276 4.097 50 30 AIEARN CCCCCCCC(=O)C1CCCC1 ZINC000002077862 351304123 /nfs/dbraw/zinc/30/41/23/351304123.db2.gz MRBKZVGREYJKDO-UHFFFAOYSA-N 0 0 196.334 4.106 50 30 AIEARN C=C(C)CCC[C@@]1(C)CCC[C@H](C)O1 ZINC000002132870 166117955 /nfs/dbraw/zinc/11/79/55/166117955.db2.gz WKWXANFAUCCESX-STQMWFEESA-N 0 0 196.334 4.081 50 30 AIEARN C=C(C)CCC[C@@]1(C)CCC[C@@H](C)O1 ZINC000002132871 166116353 /nfs/dbraw/zinc/11/63/53/166116353.db2.gz WKWXANFAUCCESX-OLZOCXBDSA-N 0 0 196.334 4.081 50 30 AIEARN C=C(C)CCC[C@]1(C)CCC[C@H](C)O1 ZINC000002132873 166116835 /nfs/dbraw/zinc/11/68/35/166116835.db2.gz WKWXANFAUCCESX-QWHCGFSZSA-N 0 0 196.334 4.081 50 30 AIEARN C=C(C)CCC[C@]1(C)CCC[C@@H](C)O1 ZINC000002132874 166116896 /nfs/dbraw/zinc/11/68/96/166116896.db2.gz WKWXANFAUCCESX-CHWSQXEVSA-N 0 0 196.334 4.081 50 30 AIEARN C=C(CC(C)(C)C)CC(C)(C)C ZINC000002165930 166134336 /nfs/dbraw/zinc/13/43/36/166134336.db2.gz TUFZRYOCZCLYJO-UHFFFAOYSA-N 0 0 168.324 4.415 50 30 AIEARN CCCCCCCCCCSC ZINC000002166343 171005023 /nfs/dbraw/zinc/00/50/23/171005023.db2.gz HKGUUZAACYBIID-UHFFFAOYSA-N 0 0 188.380 4.490 50 30 AIEARN CCCCCCCCSCC ZINC000002167305 166851695 /nfs/dbraw/zinc/85/16/95/166851695.db2.gz WAITXWGCJQLPGH-UHFFFAOYSA-N 0 0 174.353 4.100 50 30 AIEARN CCCCCCCC(C)(C)Cl ZINC000002528228 171006797 /nfs/dbraw/zinc/00/67/97/171006797.db2.gz QDJXQCKHBZEIJM-UHFFFAOYSA-N 0 0 176.731 4.364 50 30 AIEARN C#CCCCCCCCCCC ZINC000002534756 166015954 /nfs/dbraw/zinc/01/59/54/166015954.db2.gz ZVDBUOGYYYNMQI-UHFFFAOYSA-N 0 0 166.308 4.150 50 30 biogenic,in-vitro AIEARN CCCCCCCCCCC[C@H]1CO1 ZINC000002559329 351310806 /nfs/dbraw/zinc/31/08/06/351310806.db2.gz ZKAPVLMBPUYKKP-ZDUSSCGKSA-N 0 0 198.350 4.306 50 30 AIEARN C=CCCCCCCCCC=C ZINC000002563346 527113733 /nfs/dbraw/zinc/11/37/33/527113733.db2.gz IYPLTVKTLDQUGG-UHFFFAOYSA-N 0 0 166.308 4.479 50 30 AIEARN C=C(C)CCCCCCCC ZINC000002564180 166116837 /nfs/dbraw/zinc/11/68/37/166116837.db2.gz HLMACKQLXSEXIY-UHFFFAOYSA-N 0 0 154.297 4.313 50 30 AIEARN C=C(Cl)CCCCCCC ZINC000002567440 166137544 /nfs/dbraw/zinc/13/75/44/166137544.db2.gz LFXZYKAMIOLQOZ-UHFFFAOYSA-N 0 0 160.688 4.099 50 30 AIEARN C=C(Cl)CCCCCCCC ZINC000002567441 166136551 /nfs/dbraw/zinc/13/65/51/166136551.db2.gz MJKSXGRCBUWJPJ-UHFFFAOYSA-N 0 0 174.715 4.490 50 30 AIEARN CCCCC#CCCCCCC ZINC000002579232 342978580 /nfs/dbraw/zinc/97/85/80/342978580.db2.gz JQPXWRQCSIYOOP-UHFFFAOYSA-N 0 0 166.308 4.150 50 30 AIEARN CCCCCCCC[C@H]1CCCC1=O ZINC000003032999 342980390 /nfs/dbraw/zinc/98/03/90/342980390.db2.gz ODOOFOASCWLNKG-LBPRGKRZSA-N 0 0 196.334 4.106 50 30 AIEARN CCCCCCCC[C@@H]1CCCC1=O ZINC000003033001 342980377 /nfs/dbraw/zinc/98/03/77/342980377.db2.gz ODOOFOASCWLNKG-GFCCVEGCSA-N 0 0 196.334 4.106 50 30 AIEARN CCCCCC#CC#CCCCCC ZINC000003164695 342981454 /nfs/dbraw/zinc/98/14/54/342981454.db2.gz NQFVLJHKEHDSGT-UHFFFAOYSA-N 0 0 190.330 4.154 50 30 AIEARN CCCCCCCCCCS ZINC000016052462 325597912 /nfs/dbraw/zinc/59/79/12/325597912.db2.gz VTXVGVNLYGSIAR-UHFFFAOYSA-N 0 0 174.353 4.057 50 30 in-vivo AIEARN C=C(C)c1cccc(-c2ccccc2)c1 ZINC000059044291 166133069 /nfs/dbraw/zinc/13/30/69/166133069.db2.gz JTOKKESNZGASGN-UHFFFAOYSA-N 0 0 194.277 4.387 50 30 AIEARN C=C(C)c1ccc(C(C)(C)C)cc1 ZINC000059128137 166131292 /nfs/dbraw/zinc/13/12/92/166131292.db2.gz IHKJXCKVKGBGSQ-UHFFFAOYSA-N 0 0 174.287 4.017 50 30 AIEARN C=C(C)c1cc(Cl)cc(Cl)c1 ZINC000063146045 166133235 /nfs/dbraw/zinc/13/32/35/166133235.db2.gz CSXMJJOTTRDXHY-UHFFFAOYSA-N 0 0 187.069 4.027 50 30 AIEARN C=C(C)c1ccc(Cl)c(Cl)c1 ZINC000071772974 166131372 /nfs/dbraw/zinc/13/13/72/166131372.db2.gz ZPVVNLOZNJMZMS-UHFFFAOYSA-N 0 0 187.069 4.027 50 30 AIEARN C=C(c1ccccc1)C1CCCCC1 ZINC000071785193 166139638 /nfs/dbraw/zinc/13/96/38/166139638.db2.gz MXLWBXNCIZQWNB-UHFFFAOYSA-N 0 0 186.298 4.280 50 30 AIEARN C=C(C)CC[C@H]1C(C)=CCC[C@H]1C ZINC000071786414 166117210 /nfs/dbraw/zinc/11/72/10/166117210.db2.gz MHRPHUGOYJGTNW-OLZOCXBDSA-N 0 0 178.319 4.335 50 30 AIEARN C=C(C)CC[C@H]1C(C)=CCC[C@@H]1C ZINC000071786415 166116695 /nfs/dbraw/zinc/11/66/95/166116695.db2.gz MHRPHUGOYJGTNW-STQMWFEESA-N 0 0 178.319 4.335 50 30 AIEARN C=C/C=C1\C=C(CCC=C)CCC1 ZINC000071786486 351614152 /nfs/dbraw/zinc/61/41/52/351614152.db2.gz NGKGHXVJFKBPMX-GHXNOFRVSA-N 0 0 174.287 4.175 50 30 AIEARN C=C[C@H](CCC(=C)C)[C@H](C)C(C)C ZINC000071786621 351613844 /nfs/dbraw/zinc/61/38/44/351613844.db2.gz VIZKRVIZMKZVKN-CHWSQXEVSA-N 0 0 180.335 4.437 50 30 AIEARN C=C[C@H](CCC(=C)C)[C@@H](C)C(C)C ZINC000071786622 325606163 /nfs/dbraw/zinc/60/61/63/325606163.db2.gz VIZKRVIZMKZVKN-QWHCGFSZSA-N 0 0 180.335 4.437 50 30 AIEARN C=C[C@@H](CCC(=C)C)[C@H](C)C(C)C ZINC000071786623 325606091 /nfs/dbraw/zinc/60/60/91/325606091.db2.gz VIZKRVIZMKZVKN-OLZOCXBDSA-N 0 0 180.335 4.437 50 30 AIEARN C=C[C@@H](CCC(=C)C)[C@@H](C)C(C)C ZINC000071786624 351614046 /nfs/dbraw/zinc/61/40/46/351614046.db2.gz VIZKRVIZMKZVKN-STQMWFEESA-N 0 0 180.335 4.437 50 30 AIEARN C#C/C1=C/CCCCCCCCCC1 ZINC000071787261 171194955 /nfs/dbraw/zinc/19/49/55/171194955.db2.gz PTUJVZXZZOWQAP-OWBHPGMISA-N 0 0 190.330 4.461 50 30 AIEARN C=CCc1ccc(CCCCC)cc1 ZINC000071795050 166207183 /nfs/dbraw/zinc/20/71/83/166207183.db2.gz RWKGEUWMECDGBK-UHFFFAOYSA-N 0 0 188.314 4.148 50 30 AIEARN C=C(C)Cc1ccc(CCCC)cc1 ZINC000071795051 166126877 /nfs/dbraw/zinc/12/68/77/166126877.db2.gz JILCNUQNGAGEAR-UHFFFAOYSA-N 0 0 188.314 4.148 50 30 AIEARN C=C(C)Cc1ccc(C(C)(C)C)cc1 ZINC000071795073 166124886 /nfs/dbraw/zinc/12/48/86/166124886.db2.gz YCNTYYIJIBFHSE-UHFFFAOYSA-N 0 0 188.314 4.103 50 30 AIEARN C=C(Cl)Cc1ccccc1C(C)C ZINC000071795075 166138489 /nfs/dbraw/zinc/13/84/89/166138489.db2.gz KQCGYTHFIXMTNR-UHFFFAOYSA-N 0 0 194.705 4.105 50 30 AIEARN C=C(Cl)Cc1ccc(C(C)C)cc1 ZINC000071795078 166136512 /nfs/dbraw/zinc/13/65/12/166136512.db2.gz JNIBTLDTMKIRSW-UHFFFAOYSA-N 0 0 194.705 4.105 50 30 AIEARN C=CCCc1ccc(C(C)(C)C)cc1 ZINC000071795079 166169877 /nfs/dbraw/zinc/16/98/77/166169877.db2.gz GIWBANAGGDSFOG-UHFFFAOYSA-N 0 0 188.314 4.103 50 30 AIEARN C=CCc1ccc(-c2ccccc2)cc1 ZINC000071795149 166206990 /nfs/dbraw/zinc/20/69/90/166206990.db2.gz HJQPEDHRZNHTCW-UHFFFAOYSA-N 0 0 194.277 4.082 50 30 AIEARN C=CCc1ccccc1-c1ccccc1 ZINC000071795156 166208151 /nfs/dbraw/zinc/20/81/51/166208151.db2.gz ONOILJLHEUSQLU-UHFFFAOYSA-N 0 0 194.277 4.082 50 30 AIEARN C=C(C)Cc1c(C)c(C)cc(C)c1C ZINC000071795190 166126273 /nfs/dbraw/zinc/12/62/73/166126273.db2.gz ZRUAIOOTJXYTHK-UHFFFAOYSA-N 0 0 188.314 4.039 50 30 AIEARN C=C(C)CCc1ccc2ccccc2c1 ZINC000071795295 166117031 /nfs/dbraw/zinc/11/70/31/166117031.db2.gz LCDAHOXZEYFSFR-UHFFFAOYSA-N 0 0 196.293 4.349 50 30 AIEARN C=C(C)CCCc1cccc(Cl)c1 ZINC000085650650 166116791 /nfs/dbraw/zinc/11/67/91/166116791.db2.gz UYYHXOWEEZUIKX-UHFFFAOYSA-N 0 0 194.705 4.239 50 30 AIEARN C=C(C)CCCc1ccc(Cl)cc1 ZINC000085650653 166117790 /nfs/dbraw/zinc/11/77/90/166117790.db2.gz MPMAPCMBDJRKHA-UHFFFAOYSA-N 0 0 194.705 4.239 50 30 AIEARN C=C(Cl)CCCc1ccccc1C ZINC000085650654 166136110 /nfs/dbraw/zinc/13/61/10/166136110.db2.gz NHIYOJARNQCHFD-UHFFFAOYSA-N 0 0 194.705 4.070 50 30 AIEARN C=C(Cl)CCCc1cccc(C)c1 ZINC000085650658 166137854 /nfs/dbraw/zinc/13/78/54/166137854.db2.gz KAZKPMQCYDTKKV-UHFFFAOYSA-N 0 0 194.705 4.070 50 30 AIEARN C=C(Cl)CCCc1ccc(C)cc1 ZINC000085650662 166136955 /nfs/dbraw/zinc/13/69/55/166136955.db2.gz UIXCNRNXFCZITB-UHFFFAOYSA-N 0 0 194.705 4.070 50 30 AIEARN C/C=C/C=C/CCCCCC ZINC000090132664 166061092 /nfs/dbraw/zinc/06/10/92/166061092.db2.gz GCDFTRNGRHQAJO-WJDMQLPWSA-N 0 0 152.281 4.089 50 30 AIEARN C=C(C)CCCCCC(=C)C ZINC000095486393 166117294 /nfs/dbraw/zinc/11/72/94/166117294.db2.gz CTURECVBUDVEDW-UHFFFAOYSA-N 0 0 152.281 4.089 50 30 AIEARN C=C(C)/C=C/CCCCCC ZINC000095611982 166112675 /nfs/dbraw/zinc/11/26/75/166112675.db2.gz JFUXJKDNCAORTC-MDZDMXLPSA-N 0 0 152.281 4.089 50 30 AIEARN CCCCCC/C=C\C=C(C)C ZINC000095611983 343684396 /nfs/dbraw/zinc/68/43/96/343684396.db2.gz MCIPHRYOYKGRIJ-KTKRTIGZSA-N 0 0 166.308 4.479 50 30 AIEARN CCCCCCCCCCC[C@@H]1CO1 ZINC000100008685 520017300 /nfs/dbraw/zinc/01/73/00/520017300.db2.gz ZKAPVLMBPUYKKP-CYBMUJFWSA-N 0 0 198.350 4.306 50 30 AIEARN CCCCCCC/C=C/CC(=O)CC ZINC000100043128 166849522 /nfs/dbraw/zinc/84/95/22/166849522.db2.gz VZVCJGQVOYLQCT-ZHACJKMWSA-N 0 0 196.334 4.272 50 30 AIEARN CCCCCCCC1CCC(=O)CC1 ZINC000105704192 171149298 /nfs/dbraw/zinc/14/92/98/171149298.db2.gz QWHCPRHASHNSDA-UHFFFAOYSA-N 0 0 196.334 4.106 50 30 AIEARN C=CC[Si](CC=C)(CC=C)CC=C ZINC000169747068 166207048 /nfs/dbraw/zinc/20/70/48/166207048.db2.gz AKRQMTFHUVDMIL-UHFFFAOYSA-N 0 0 192.378 4.179 50 30 AIEARN CC#C[Si](C(C)C)(C(C)C)C(C)C ZINC000170154452 351772462 /nfs/dbraw/zinc/77/24/62/351772462.db2.gz FDEZWWXTHRGNJD-UHFFFAOYSA-N 0 0 196.410 4.228 50 30 AIEARN