smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(C)C)cc1S 77262204 537870585 /nfs/dbraw/zinc/87/05/85/537870585.db2.gz LPAXQAHKKBQAEP-UHFFFAOYSA-N 0 1 166.289 3.407 50 0 AGAAMN Cc1cc(S)ccc1C(C)C 669371993 538442469 /nfs/dbraw/zinc/44/24/69/538442469.db2.gz GJUOCNLIBXXPSJ-UHFFFAOYSA-N 0 1 166.289 3.407 50 0 AGAAMN Cc1nc2ccc(C(C)(C)C)cc2[nH]1 32212307 343100997 /nfs/dbraw/zinc/10/09/97/343100997.db2.gz SQTKTADPLQXCCU-UHFFFAOYSA-N 0 1 188.274 3.169 50 0 AGAAMN Cc1ccc(C(C)C)c(S)c1 71773695 343557652 /nfs/dbraw/zinc/55/76/52/343557652.db2.gz NQRDWRPSYDFYNE-UHFFFAOYSA-N 0 1 166.289 3.407 50 0 AGAAMN CC(C)(C)c1ccc(S)cc1 19850667 166383020 /nfs/dbraw/zinc/38/30/20/166383020.db2.gz GNXBFFHXJDZGEK-UHFFFAOYSA-N 0 1 166.289 3.273 50 0 in-vitro AGAAMN CC(C)(C)c1ccccc1S 29786738 166386286 /nfs/dbraw/zinc/38/62/86/166386286.db2.gz BKMGLHQPYYCKPO-UHFFFAOYSA-N 0 1 166.289 3.273 50 0 AGAAMN CC(C)(C)c1cccc(S)c1 31829575 166386983 /nfs/dbraw/zinc/38/69/83/166386983.db2.gz JIBAYVMQQFJSGC-UHFFFAOYSA-N 0 1 166.289 3.273 50 0 AGAAMN CCCc1nc2ccc(Cl)cc2[nH]1 19974546 167112077 /nfs/dbraw/zinc/11/20/77/167112077.db2.gz OIIZPYFXIHFYQR-UHFFFAOYSA-N 0 1 194.665 3.169 50 0 AGAAMN CC[C@]1(C)Cc2ccccc2C(C)=N1 4834628 167711533 /nfs/dbraw/zinc/71/15/33/167711533.db2.gz WCZULFIGZWKRAE-CYBMUJFWSA-N 0 1 187.286 3.220 50 0 AGAAMN Clc1ccc2nc(C3CC3)[nH]c2c1 39932626 169023413 /nfs/dbraw/zinc/02/34/13/169023413.db2.gz UFIRFTVQXMLAMA-UHFFFAOYSA-N 0 1 192.649 3.094 50 0 AGAAMN CC(C)c1ccc2nc(Cl)[nH]c2c1 145657165 344034987 /nfs/dbraw/zinc/03/49/87/344034987.db2.gz ZGBUQNOMHIEGSZ-UHFFFAOYSA-N 0 1 194.665 3.340 50 0 AGAAMN Oc1c(Cl)cccc1C(F)(F)F 2568248 171007402 /nfs/dbraw/zinc/00/74/02/171007402.db2.gz GIBYEQRMTYSGII-UHFFFAOYSA-N 0 1 196.555 3.064 50 0 in-vitro AGAAMN CNc1ccc(C(C)C)cc1S 20404753 171039730 /nfs/dbraw/zinc/03/97/30/171039730.db2.gz RFRYKBFCMHVNCQ-UHFFFAOYSA-N 0 1 181.304 3.140 50 0 AGAAMN CC(C)c1ccccc1S 21303075 171040311 /nfs/dbraw/zinc/04/03/11/171040311.db2.gz QEDRUXIMTJVXFL-UHFFFAOYSA-N 0 1 152.262 3.099 50 0 in-vitro AGAAMN S=c1[nH]c(-c2cccs2)cs1 37637216 171065292 /nfs/dbraw/zinc/06/52/92/171065292.db2.gz XQKXMSMXFMHYTE-UHFFFAOYSA-N 0 1 199.325 3.160 50 0 AGAAMN Cc1nc[nH]c1-c1ccc(Cl)cc1 1627 342923753 /nfs/dbraw/zinc/92/37/53/342923753.db2.gz MBKWNJVQSFBLQI-UHFFFAOYSA-N 0 1 192.649 3.039 50 0 in-man AGAAMN Oc1ccc(Cl)c(Cl)c1Cl 388324 342935587 /nfs/dbraw/zinc/93/55/87/342935587.db2.gz HSQFVBWFPBKHEB-UHFFFAOYSA-N 0 1 197.448 3.352 50 0 in-vitro AGAAMN Cc1cc(Cl)c(O)c(Cl)c1 1600060 342950839 /nfs/dbraw/zinc/95/08/39/342950839.db2.gz YXEOEPYIBGTLML-UHFFFAOYSA-N 0 1 177.030 3.007 50 0 in-vitro AGAAMN CC1=NC2(CCCC2)Cc2ccccc21 2816513 342979786 /nfs/dbraw/zinc/97/97/86/342979786.db2.gz LMRXXRHJJPINHK-UHFFFAOYSA-N 0 1 199.297 3.365 50 0 AGAAMN CC[C@@]1(C)Cc2ccccc2C(C)=N1 4834629 342996250 /nfs/dbraw/zinc/99/62/50/342996250.db2.gz WCZULFIGZWKRAE-ZDUSSCGKSA-N 0 1 187.286 3.220 50 0 AGAAMN CC(C)c1n[nH]c2c1Cc1ccccc1-2 5285153 343000739 /nfs/dbraw/zinc/00/07/39/343000739.db2.gz CWEJPFQPSJZIRD-UHFFFAOYSA-N 0 1 198.269 3.104 50 0 AGAAMN CCCCCc1[nH]nc2c1CCCC2 8995995 343021201 /nfs/dbraw/zinc/02/12/01/343021201.db2.gz BYZRXJISBWQTJQ-UHFFFAOYSA-N 0 1 192.306 3.021 50 0 AGAAMN CC(C)c1ccc(S)cc1 19850242 343061987 /nfs/dbraw/zinc/06/19/87/343061987.db2.gz APDUDRFJNCIWAG-UHFFFAOYSA-N 0 1 152.262 3.099 50 0 in-vitro AGAAMN Cc1cc(C)c(C)c(S)c1C 20267942 343070417 /nfs/dbraw/zinc/07/04/17/343070417.db2.gz LSBHSNREDVBEMQ-UHFFFAOYSA-N 0 1 166.289 3.209 50 0 in-vitro AGAAMN CCCCc1ccc(S)cc1 20431089 343073144 /nfs/dbraw/zinc/07/31/44/343073144.db2.gz PVQZSZNJUBQKJW-UHFFFAOYSA-N 0 1 166.289 3.318 50 0 AGAAMN Cc1ccc2nc(C3CCC3)[nH]c2c1 41043047 343226196 /nfs/dbraw/zinc/22/61/96/343226196.db2.gz XTEYRXWKEWIXHH-UHFFFAOYSA-N 0 1 186.258 3.139 50 0 AGAAMN Cc1nc2cccc(C(C)(C)C)c2[nH]1 45238423 343271928 /nfs/dbraw/zinc/27/19/28/343271928.db2.gz FYLROOGGKDUUNU-UHFFFAOYSA-N 0 1 188.274 3.169 50 0 AGAAMN Cc1cc(Cl)c(O)c(Cl)c1C 67802438 343411330 /nfs/dbraw/zinc/41/13/30/343411330.db2.gz JVCZMDITVDZGTA-UHFFFAOYSA-N 0 1 191.057 3.316 50 0 AGAAMN Cc1ccc2nc(C3=CC=CC3)[nH]c2c1 98074344 343704710 /nfs/dbraw/zinc/70/47/10/343704710.db2.gz BBWMEKWBWQPWQB-UHFFFAOYSA-N 0 1 196.253 3.215 50 0 AGAAMN CCCC(=O)c1ccc(Cl)c(O)c1 261493940 344956309 /nfs/dbraw/zinc/95/63/09/344956309.db2.gz MGGSJNZXPDGUOF-UHFFFAOYSA-N 0 1 198.649 3.028 50 0 AGAAMN Oc1cc(Cl)c(Cl)cc1Cl 2215 351268605 /nfs/dbraw/zinc/26/86/05/351268605.db2.gz LHJGJYXLEPZJPM-UHFFFAOYSA-N 0 1 197.448 3.352 50 0 in-man AGAAMN Cc1ccc2nc(-c3ccco3)[nH]c2c1 5387312 351343521 /nfs/dbraw/zinc/34/35/21/351343521.db2.gz SQVLGUPUTLPOAE-UHFFFAOYSA-N 0 1 198.225 3.131 50 0 in-vitro AGAAMN CCSc1nc(CC(C)C)c(C)[nH]1 20028140 351398660 /nfs/dbraw/zinc/39/86/60/351398660.db2.gz IIDMWVZITAWAFR-UHFFFAOYSA-N 0 1 198.335 3.029 50 0 AGAAMN