smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCC[N@@H+](C)CCO 106462321 583158805 /nfs/dbraw/zinc/15/88/05/583158805.db2.gz RCUDXOYBISJEAV-UHFFFAOYSA-N 1 1 187.327 2.271 40 30 AEEBMO C[N@@H+](CCCC#N)Cc1ccccc1 19517784 343057252 /nfs/dbraw/zinc/05/72/52/343057252.db2.gz PFJZKEXLJVDQOP-UHFFFAOYSA-N 1 1 188.274 2.422 40 30 in-vitro AEEBMO C[C@H](CC#N)[NH2+]Cc1cccc(F)c1 37871340 343179466 /nfs/dbraw/zinc/17/94/66/343179466.db2.gz UJRYGWMWVOKOKT-SECBINFHSA-N 1 1 192.237 2.217 40 30 AEEBMO CCCCCCC[N@@H+]1CCNC[C@@H]1C 100413417 343716379 /nfs/dbraw/zinc/71/63/79/343716379.db2.gz NTKDYQPWPFYEFU-LBPRGKRZSA-N 1 1 198.354 2.251 40 30 AEEBMO C#C[N@H+](C)[C@@H](C)Cc1ccccc1 21986212 166035612 /nfs/dbraw/zinc/03/56/12/166035612.db2.gz GOTRVIQHXVNWRX-NSHDSACASA-N 1 1 173.259 2.140 40 30 AEEBMO C#C[N@H+](C)[C@H](C)Cc1ccccc1 21986214 166035812 /nfs/dbraw/zinc/03/58/12/166035812.db2.gz GOTRVIQHXVNWRX-LLVKDONJSA-N 1 1 173.259 2.140 40 30 AEEBMO C=C(C)C[N@H+](CC)Cc1cc(C)no1 40013577 166121174 /nfs/dbraw/zinc/12/11/74/166121174.db2.gz CRKSBJMIBOVYCM-UHFFFAOYSA-N 1 1 194.278 2.381 40 30 AEEBMO C=CCN(CC=C)CC[C@@H]([NH3+])C(C)C 96523826 166172127 /nfs/dbraw/zinc/17/21/27/166172127.db2.gz QXVRVQGOMHWRAA-GFCCVEGCSA-N 1 1 196.338 2.034 40 30 AEEBMO C=CCN(CC=C)CC[C@H]([NH3+])C(C)C 96523827 166174527 /nfs/dbraw/zinc/17/45/27/166174527.db2.gz QXVRVQGOMHWRAA-LBPRGKRZSA-N 1 1 196.338 2.034 40 30 AEEBMO C=CCNc1cc[nH+]c2[nH]ccc12 79034554 166195000 /nfs/dbraw/zinc/19/50/00/166195000.db2.gz SSOWVQRPXHPDCM-UHFFFAOYSA-N 1 1 173.219 2.161 40 30 in-vitro AEEBMO CC(C)(C#N)[NH+]1CCCCCC1 16661299 166342024 /nfs/dbraw/zinc/34/20/24/166342024.db2.gz FIVJKVBKCXGHIV-UHFFFAOYSA-N 1 1 166.268 2.165 40 30 AEEBMO CC[N@@H+](C[C@H]1CO1)C1CCCCC1 19258537 167191543 /nfs/dbraw/zinc/19/15/43/167191543.db2.gz ALPCVHXZCBZOGU-NSHDSACASA-N 1 1 183.295 2.040 40 30 AEEBMO CC[N@@H+](C[C@@H]1CO1)C1CCCCC1 19258536 167194722 /nfs/dbraw/zinc/19/47/22/167194722.db2.gz ALPCVHXZCBZOGU-LLVKDONJSA-N 1 1 183.295 2.040 40 30 AEEBMO C[C@@H](CC#N)[NH2+]Cc1cccc(F)c1 37871339 168333834 /nfs/dbraw/zinc/33/38/34/168333834.db2.gz UJRYGWMWVOKOKT-VIFPVBQESA-N 1 1 192.237 2.217 40 30 AEEBMO CCCCCCCCNCC[NH2+]C 100167960 171144340 /nfs/dbraw/zinc/14/43/40/171144340.db2.gz NBWMKNMQIZNANK-UHFFFAOYSA-N 1 1 186.343 2.156 40 30 AEEBMO C=CCCC/C=C/C[NH+]1CCOCC1 19799605 171211439 /nfs/dbraw/zinc/21/14/39/171211439.db2.gz OQVYMPCQZXBCGP-VOTSOKGWSA-N 1 1 195.306 2.231 40 30 AEEBMO C=C(Br)C[NH+](CC)CC 31719758 171211984 /nfs/dbraw/zinc/21/19/84/171211984.db2.gz TZLOLWXQQZQNPV-UHFFFAOYSA-N 1 1 192.100 2.237 40 30 AEEBMO Cc1[nH+]ccn1Cc1ccc(C#N)cc1 387408 342935549 /nfs/dbraw/zinc/93/55/49/342935549.db2.gz SQMUSHUHUOLBGX-UHFFFAOYSA-N 1 1 197.241 2.112 40 30 AEEBMO C[C@H]1C[C@@H](C)CC(C)(C)[N@@H+]1C[C@@H]1CO1 4721717 342994445 /nfs/dbraw/zinc/99/44/45/342994445.db2.gz JCYSWPYWUBPCJJ-OUAUKWLOSA-N 1 1 197.322 2.284 40 30 AEEBMO C[C@H]1C[C@@H](C)[N@@H+](C[C@@H]2CO2)C(C)(C)C1 4721720 342994677 /nfs/dbraw/zinc/99/46/77/342994677.db2.gz JCYSWPYWUBPCJJ-HBNTYKKESA-N 1 1 197.322 2.284 40 30 AEEBMO C[C@H]1C[C@H](C)[N@@H+](C[C@@H]2CO2)C(C)(C)C1 4721719 342994739 /nfs/dbraw/zinc/99/47/39/342994739.db2.gz JCYSWPYWUBPCJJ-GARJFASQSA-N 1 1 197.322 2.284 40 30 AEEBMO CCCC[N@@H+](CCC#N)CCOCC 5419339 343002218 /nfs/dbraw/zinc/00/22/18/343002218.db2.gz JZOFXOIOELXLFD-UHFFFAOYSA-N 1 1 198.310 2.039 40 30 AEEBMO CCCC[N@H+](CCC#N)CCOCC 5419339 343002220 /nfs/dbraw/zinc/00/22/20/343002220.db2.gz JZOFXOIOELXLFD-UHFFFAOYSA-N 1 1 198.310 2.039 40 30 AEEBMO Cc1[nH+]c(C)c(CC#N)c(C)c1CC#N 14983694 343040640 /nfs/dbraw/zinc/04/06/40/343040640.db2.gz RGSZCBDBOJHCKA-UHFFFAOYSA-N 1 1 199.257 2.139 40 30 AEEBMO C[N@@H+](CCC#N)C1CCCCC1 19808985 343060833 /nfs/dbraw/zinc/06/08/33/343060833.db2.gz ONDLZSVYLBEWDT-UHFFFAOYSA-N 1 1 166.268 2.165 40 30 AEEBMO CC[C@@H](CC#N)[NH2+]Cc1ccccc1 36987058 343157262 /nfs/dbraw/zinc/15/72/62/343157262.db2.gz QEBIAEXYSLVUQI-LBPRGKRZSA-N 1 1 188.274 2.468 40 30 AEEBMO CC[C@H](CC#N)[NH2+]Cc1ccccc1 36987059 343157315 /nfs/dbraw/zinc/15/73/15/343157315.db2.gz QEBIAEXYSLVUQI-GFCCVEGCSA-N 1 1 188.274 2.468 40 30 AEEBMO CCCCCCCN1CCC[NH2+]CC1 59088116 343342151 /nfs/dbraw/zinc/34/21/51/343342151.db2.gz HGOXOBRAZUAPLN-UHFFFAOYSA-N 1 1 198.354 2.252 40 30 AEEBMO CCCCCCC[N@@H+]1CCCNCC1 59088116 343342153 /nfs/dbraw/zinc/34/21/53/343342153.db2.gz HGOXOBRAZUAPLN-UHFFFAOYSA-N 1 1 198.354 2.252 40 30 AEEBMO CCCCCCC[N@H+]1CCCNCC1 59088116 343342155 /nfs/dbraw/zinc/34/21/55/343342155.db2.gz HGOXOBRAZUAPLN-UHFFFAOYSA-N 1 1 198.354 2.252 40 30 AEEBMO N#CCC[N@H+]1C[C@H]2CCC[C@H](C2)C1 62709951 343377934 /nfs/dbraw/zinc/37/79/34/343377934.db2.gz OEROWSICUVENPS-PHIMTYICSA-N 1 1 178.279 2.022 40 30 AEEBMO Cc1cc(/C=[NH+]/CC2CC2)ccn1 98175439 343705442 /nfs/dbraw/zinc/70/54/42/343705442.db2.gz HXUZMLICXKSAIA-XYOKQWHBSA-N 1 1 174.247 2.219 40 30 AEEBMO CCCCCCC[N@H+]1CCNC[C@@H]1C 100413417 343716382 /nfs/dbraw/zinc/71/63/82/343716382.db2.gz NTKDYQPWPFYEFU-LBPRGKRZSA-N 1 1 198.354 2.251 40 30 AEEBMO CCCCCCC[N@@H+]1CCNC[C@H]1C 100413419 343716437 /nfs/dbraw/zinc/71/64/37/343716437.db2.gz NTKDYQPWPFYEFU-GFCCVEGCSA-N 1 1 198.354 2.251 40 30 AEEBMO CCCCCCC[N@H+]1CCNC[C@H]1C 100413419 343716438 /nfs/dbraw/zinc/71/64/38/343716438.db2.gz NTKDYQPWPFYEFU-GFCCVEGCSA-N 1 1 198.354 2.251 40 30 AEEBMO CCc1[nH+]ccn1[C@@H]1CCC/C1=N/O 100986908 343721582 /nfs/dbraw/zinc/72/15/82/343721582.db2.gz BZJJWTBNIZAWQY-ZPBHHCQCSA-N 1 1 193.250 2.001 40 30 AEEBMO CCc1[nH+]ccn1[C@H]1CCC/C1=N/O 100986910 343721598 /nfs/dbraw/zinc/72/15/98/343721598.db2.gz BZJJWTBNIZAWQY-RILYUOAZSA-N 1 1 193.250 2.001 40 30 AEEBMO C=CC[N@H+]1CCc2sccc2C1 204266892 344369287 /nfs/dbraw/zinc/36/92/87/344369287.db2.gz PNNAYCBRFMQDSA-UHFFFAOYSA-N 1 1 179.288 2.292 40 30 AEEBMO C=C1CCC[N@@H+](Cc2ccco2)C1 307745016 346215209 /nfs/dbraw/zinc/21/52/09/346215209.db2.gz QIKAWUJJEDGTDW-UHFFFAOYSA-N 1 1 177.247 2.432 40 30 AEEBMO C[C@@H]1C[C@@H](C)[N@@H+](C[C@@H]2CO2)C(C)(C)C1 1683859 351293700 /nfs/dbraw/zinc/29/37/00/351293700.db2.gz JCYSWPYWUBPCJJ-GMTAPVOTSA-N 1 1 197.322 2.284 40 30 AEEBMO C=CC[NH+](CC=C)Cc1cccnc1 408732098 352159644 /nfs/dbraw/zinc/15/96/44/352159644.db2.gz RYRZPNRGFIISLQ-UHFFFAOYSA-N 1 1 188.274 2.256 40 30 AEEBMO C=C1CCC[N@@H+](CC2CCOCC2)C1 575606537 352866717 /nfs/dbraw/zinc/86/67/17/352866717.db2.gz LEZCKMAIODRKQA-UHFFFAOYSA-N 1 1 195.306 2.065 40 30 AEEBMO C=C1CCC[N@@H+](Cc2ccccn2)C1 575606320 352866794 /nfs/dbraw/zinc/86/67/94/352866794.db2.gz IDCMZVRANGXUJS-UHFFFAOYSA-N 1 1 188.274 2.234 40 30 AEEBMO C=C1CCC[N@H+](Cc2cccn2C)C1 575606306 352866831 /nfs/dbraw/zinc/86/68/31/352866831.db2.gz HVTKRPNGOJHOBZ-UHFFFAOYSA-N 1 1 190.290 2.177 40 30 AEEBMO C=C1CCC[N@@H+](Cc2cccnc2)C1 575606098 352866962 /nfs/dbraw/zinc/86/69/62/352866962.db2.gz BAYOPMMGEISQJE-UHFFFAOYSA-N 1 1 188.274 2.234 40 30 AEEBMO C=C1CCC[N@@H+](Cc2ccncc2)C1 575606394 352867080 /nfs/dbraw/zinc/86/70/80/352867080.db2.gz JDZQHMQJEGLJCL-UHFFFAOYSA-N 1 1 188.274 2.234 40 30 AEEBMO C=C1CCC[N@@H+](Cc2cc(C)no2)C1 575606977 352867627 /nfs/dbraw/zinc/86/76/27/352867627.db2.gz RPTSTGCXWJOLGC-UHFFFAOYSA-N 1 1 192.262 2.135 40 30 AEEBMO C=C1CCC[N@H+](Cc2cc(C)no2)C1 575606977 352867629 /nfs/dbraw/zinc/86/76/29/352867629.db2.gz RPTSTGCXWJOLGC-UHFFFAOYSA-N 1 1 192.262 2.135 40 30 AEEBMO C=C1CCC[N@H+](Cc2cnoc2C)C1 575607209 352867788 /nfs/dbraw/zinc/86/77/88/352867788.db2.gz WUAWWWKNXBKJQZ-UHFFFAOYSA-N 1 1 192.262 2.135 40 30 AEEBMO