smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN(CCC#N)CCCC 1691274 342959144 /nfs/dbraw/zinc/95/91/44/342959144.db2.gz XNHGXTPCDNEDCH-UHFFFAOYSA-N 0 3 182.311 2.802 50 30 in-vitro AFEAHN C#CCCCCCCC#CCN(C)C 1782899 166015987 /nfs/dbraw/zinc/01/59/87/166015987.db2.gz GJPGTGGTTIELAS-UHFFFAOYSA-N 0 3 191.318 2.525 50 30 AFEAHN C(#Cc1ccccc1)CNC1CCCC1 13942015 166045348 /nfs/dbraw/zinc/04/53/48/166045348.db2.gz QQSSYVJZNJRSSM-UHFFFAOYSA-N 0 3 199.297 2.570 50 30 AFEAHN C=C(C)[C@H](N)c1ccc(F)c(F)c1 86025154 166129972 /nfs/dbraw/zinc/12/99/72/166129972.db2.gz KPUZIFKPEXQWEJ-JTQLQIEISA-N 0 3 183.201 2.541 50 30 in-vitro AFEAHN C=C1CCN(Cc2ccccc2)CC1 2382993 166147529 /nfs/dbraw/zinc/14/75/29/166147529.db2.gz ZRZQISCXGOINND-UHFFFAOYSA-N 0 3 187.286 2.839 50 30 AFEAHN C=CCN(Cc1cccs1)C1CC1 58198002 166174896 /nfs/dbraw/zinc/17/48/96/166174896.db2.gz WHIXRQYONPJUKF-UHFFFAOYSA-N 0 3 193.315 2.899 50 30 AFEAHN C=CCNCc1ccc(Cl)s1 3444642 166186984 /nfs/dbraw/zinc/18/69/84/166186984.db2.gz GCSHWICQDNLLHX-UHFFFAOYSA-N 0 3 187.695 2.677 50 30 in-vitro AFEAHN C=CCNCCSc1ccccc1 19094368 166187496 /nfs/dbraw/zinc/18/74/96/166187496.db2.gz BGEHFVIOFPSTOL-UHFFFAOYSA-N 0 3 193.315 2.554 50 30 in-vitro AFEAHN C=CCNCc1ccc(SC)cc1 8496851 166187511 /nfs/dbraw/zinc/18/75/11/166187511.db2.gz DSVGQNPMYMLJMJ-UHFFFAOYSA-N 0 3 193.315 2.684 50 30 in-vitro AFEAHN C=CCNCc1ccc(CC)cc1 8337965 166187554 /nfs/dbraw/zinc/18/75/54/166187554.db2.gz VOXQMDLWYRORLG-UHFFFAOYSA-N 0 3 175.275 2.525 50 30 in-vitro AFEAHN C=CCNCc1ccc(Cl)cc1 6855872 166188220 /nfs/dbraw/zinc/18/82/20/166188220.db2.gz MXLWFBBJEPONGS-UHFFFAOYSA-N 0 3 181.666 2.616 50 30 AFEAHN C=CCN[C@@H](C)c1ccccc1 2386538 166190451 /nfs/dbraw/zinc/19/04/51/166190451.db2.gz GGNXWCWCESEPFK-JTQLQIEISA-N 0 3 161.248 2.523 50 30 AFEAHN C=CCN[C@H](C)c1ccccc1 2386537 166193439 /nfs/dbraw/zinc/19/34/39/166193439.db2.gz GGNXWCWCESEPFK-SNVBAGLBSA-N 0 3 161.248 2.523 50 30 AFEAHN C=CC[C@@H](C#Cc1ccccc1)N(C)C 2258856 166198342 /nfs/dbraw/zinc/19/83/42/166198342.db2.gz JNNCNNLHVBNIMH-AWEZNQCLSA-N 0 3 199.297 2.544 50 30 AFEAHN C=CC[C@H](C#Cc1ccccc1)N(C)C 2258857 166202541 /nfs/dbraw/zinc/20/25/41/166202541.db2.gz JNNCNNLHVBNIMH-CQSZACIVSA-N 0 3 199.297 2.544 50 30 AFEAHN C=CCc1c(C)nc2ccccc2c1N 518092 166206847 /nfs/dbraw/zinc/20/68/47/166206847.db2.gz ZRAGHXHGPPWNSM-UHFFFAOYSA-N 0 3 198.269 2.854 50 30 biogenic AFEAHN CC(C)(C)/N=C/c1ccccc1 2584485 166343902 /nfs/dbraw/zinc/34/39/02/166343902.db2.gz KFLSWDVYGSSZRX-FMIVXFBMSA-N 0 3 161.248 2.904 50 30 AFEAHN CC(C)(C)CC(C)(C)NCCC#N 2528068 166348354 /nfs/dbraw/zinc/34/83/54/166348354.db2.gz NJRROXHFUFARLU-UHFFFAOYSA-N 0 3 182.311 2.704 50 30 in-vitro AFEAHN CCN(CCC#N)C1CCCCC1 19519210 167176861 /nfs/dbraw/zinc/17/68/61/167176861.db2.gz MCPIGQQNAJMBQI-UHFFFAOYSA-N 0 3 180.295 2.555 50 30 AFEAHN C[C@@H](CC#N)NC1CCCCCC1 37871371 168334643 /nfs/dbraw/zinc/33/46/43/168334643.db2.gz JBLFNHZIMWDURE-JTQLQIEISA-N 0 3 180.295 2.601 50 30 in-vitro AFEAHN Clc1cccc(NC2=NCCC2)c1 2637898 169024592 /nfs/dbraw/zinc/02/45/92/169024592.db2.gz RBFUTIGQFLMMKP-UHFFFAOYSA-N 0 3 194.665 2.753 50 30 AFEAHN N=C(Nc1ccccc1)c1ccccc1 12416758 169132843 /nfs/dbraw/zinc/13/28/43/169132843.db2.gz MPYOKHFSBKUKPQ-UHFFFAOYSA-N 0 3 196.253 2.724 50 30 in-vitro AFEAHN N#CCCNC1CCCCCCC1 2528053 171006795 /nfs/dbraw/zinc/00/67/95/171006795.db2.gz PSEDZQTYVJRVRK-UHFFFAOYSA-N 0 3 180.295 2.603 50 30 in-vitro AFEAHN CCCCCCCCNCCC#N 2528069 171006925 /nfs/dbraw/zinc/00/69/25/171006925.db2.gz AFXXFNVAHYRPIZ-UHFFFAOYSA-N 0 3 182.311 2.850 50 30 in-vitro AFEAHN C[Si](C)(C)/N=C/c1ccccc1 170161501 171166099 /nfs/dbraw/zinc/16/60/99/171166099.db2.gz ATGAAABKKYCMRZ-PKNBQFBNSA-N 0 3 177.323 2.940 50 30 AFEAHN C#CCN1CCCC2(CCCCC2)C1 1294857 171206948 /nfs/dbraw/zinc/20/69/48/171206948.db2.gz PGBPPYJWYVDBHZ-UHFFFAOYSA-N 0 3 191.318 2.666 50 30 AFEAHN N#CCCN1CCC[C@@H]2CCCC[C@H]21 35159939 171216345 /nfs/dbraw/zinc/21/63/45/171216345.db2.gz NNZUNUKJWGUGKW-NWDGAFQWSA-N 0 3 192.306 2.555 50 30 AFEAHN N#CCCN1CCC[C@@H]2CCCC[C@@H]21 35159940 171216456 /nfs/dbraw/zinc/21/64/56/171216456.db2.gz NNZUNUKJWGUGKW-RYUDHWBXSA-N 0 3 192.306 2.555 50 30 AFEAHN N#CCCN1CCC[C@H]2CCCC[C@@H]21 35159942 171216828 /nfs/dbraw/zinc/21/68/28/171216828.db2.gz NNZUNUKJWGUGKW-NEPJUHHUSA-N 0 3 192.306 2.555 50 30 AFEAHN N#CCCN1CCC[C@H]2CCCC[C@H]21 35159941 171217146 /nfs/dbraw/zinc/21/71/46/171217146.db2.gz NNZUNUKJWGUGKW-VXGBXAGGSA-N 0 3 192.306 2.555 50 30 AFEAHN C=C(C)[C@@H](N)c1ccc(F)c(F)c1 86025160 171222931 /nfs/dbraw/zinc/22/29/31/171222931.db2.gz KPUZIFKPEXQWEJ-SNVBAGLBSA-N 0 3 183.201 2.541 50 30 in-vitro AFEAHN CCC(C#N)C(=O)c1sccc1C 36915929 343154290 /nfs/dbraw/zinc/15/42/90/343154290.db2.gz OPRYCDTXDZOLAL-MRVPVSSYSA-N 0 3 193.271 2.789 50 30 AFEAHN C[C@H](CC#N)NC1CCCCCC1 37871372 343179448 /nfs/dbraw/zinc/17/94/48/343179448.db2.gz JBLFNHZIMWDURE-SNVBAGLBSA-N 0 3 180.295 2.601 50 30 in-vitro AFEAHN C=CC[C@@H](N)c1ccc2ccccc2n1 63076004 343401108 /nfs/dbraw/zinc/40/11/08/343401108.db2.gz RRVJLNBNCMPXAG-LLVKDONJSA-N 0 3 198.269 2.811 50 30 AFEAHN C=CC[C@H](N)c1ccc2ccccc2n1 63076003 343401179 /nfs/dbraw/zinc/40/11/79/343401179.db2.gz RRVJLNBNCMPXAG-NSHDSACASA-N 0 3 198.269 2.811 50 30 AFEAHN c1ccc(NC2=NCCCCC2)cc1 3133947 351317238 /nfs/dbraw/zinc/31/72/38/351317238.db2.gz ILQXDAKQIIOZDZ-UHFFFAOYSA-N 0 3 188.274 2.880 50 30 AFEAHN CCC(C#N)C(=O)c1sccc1C 36915928 351461509 /nfs/dbraw/zinc/46/15/09/351461509.db2.gz OPRYCDTXDZOLAL-QMMMGPOBSA-N 0 3 193.271 2.789 50 30 AFEAHN C=CC[C@H](N)c1c(F)cccc1F 78678227 351628316 /nfs/dbraw/zinc/62/83/16/351628316.db2.gz LDYOVZPXGRWLIE-VIFPVBQESA-N 0 3 183.201 2.541 50 30 AFEAHN C=CC[C@@H](N)c1c(F)cccc1F 78678229 351628361 /nfs/dbraw/zinc/62/83/61/351628361.db2.gz LDYOVZPXGRWLIE-SECBINFHSA-N 0 3 183.201 2.541 50 30 AFEAHN C=CC[C@@H](N)c1cccc(F)c1F 95659999 351672076 /nfs/dbraw/zinc/67/20/76/351672076.db2.gz HKAZTZVIDUPTOL-SECBINFHSA-N 0 3 183.201 2.541 50 30 AFEAHN C=CC[C@H](N)c1cccc(F)c1F 95673217 351672092 /nfs/dbraw/zinc/67/20/92/351672092.db2.gz HKAZTZVIDUPTOL-VIFPVBQESA-N 0 3 183.201 2.541 50 30 AFEAHN