smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1CCN([C@@H]2CCC/C2=N/O)CC1	100964913	537949730	/nfs/dbraw/zinc/94/97/30/537949730.db2.gz	SLQPDGYHNIXENL-JPQYHBGPSA-N	0	3	196.294	2.101	40	30		AEEBHN
CN(CCCC#N)Cc1ccccc1	19517784	343057253	/nfs/dbraw/zinc/05/72/53/343057253.db2.gz	PFJZKEXLJVDQOP-UHFFFAOYSA-N	0	3	188.274	2.422	40	30	in-vitro	AEEBHN
C#CCN[C@@H](C)c1cccc(F)c1	19875657	166024713	/nfs/dbraw/zinc/02/47/13/166024713.db2.gz	IWKAATKBGRGETL-VIFPVBQESA-N	0	3	177.222	2.110	40	30		AEEBHN
C#CCN[C@H](C)c1cccc(F)c1	19875656	166026832	/nfs/dbraw/zinc/02/68/32/166026832.db2.gz	IWKAATKBGRGETL-SECBINFHSA-N	0	3	177.222	2.110	40	30		AEEBHN
C#CN(C)[C@@H](C)Cc1ccccc1	21986212	166035613	/nfs/dbraw/zinc/03/56/13/166035613.db2.gz	GOTRVIQHXVNWRX-NSHDSACASA-N	0	3	173.259	2.140	40	30		AEEBHN
C#CN(C)[C@H](C)Cc1ccccc1	21986214	166035813	/nfs/dbraw/zinc/03/58/13/166035813.db2.gz	GOTRVIQHXVNWRX-LLVKDONJSA-N	0	3	173.259	2.140	40	30		AEEBHN
C#C[C@H](N)c1cccc(C(F)(F)F)c1	83945029	166038440	/nfs/dbraw/zinc/03/84/40/166038440.db2.gz	XOQKJWUTBVOTNZ-VIFPVBQESA-N	0	3	199.175	2.338	40	30		AEEBHN
C#C[C@H](N)c1ccc(C(F)(F)F)cc1	85399446	166039000	/nfs/dbraw/zinc/03/90/00/166039000.db2.gz	AVMRKAXMFQSUHZ-VIFPVBQESA-N	0	3	199.175	2.338	40	30		AEEBHN
C#C[C@H](N)c1ccccc1C(F)(F)F	85399475	166039133	/nfs/dbraw/zinc/03/91/33/166039133.db2.gz	GFKBXIDUACSNES-VIFPVBQESA-N	0	3	199.175	2.338	40	30		AEEBHN
C#C[C@H](N)c1ccc2ccccc2c1	83946822	166039143	/nfs/dbraw/zinc/03/91/43/166039143.db2.gz	GBSWUFWUETVZSK-ZDUSSCGKSA-N	0	3	181.238	2.473	40	30		AEEBHN
C#C[C@H](N)c1cccc2ccccc12	83946812	166039624	/nfs/dbraw/zinc/03/96/24/166039624.db2.gz	KDILKOZIAUMUKM-ZDUSSCGKSA-N	0	3	181.238	2.473	40	30		AEEBHN
C/C(=N\O)C(C)(C)N1CCCCC1	5621290	166054292	/nfs/dbraw/zinc/05/42/92/166054292.db2.gz	FQQIIRYTVAKODV-PKNBQFBNSA-N	0	3	184.283	2.101	40	30		AEEBHN
C=C(C)CN[C@@H](C)c1ccccn1	49855341	166121951	/nfs/dbraw/zinc/12/19/51/166121951.db2.gz	FNPIQWBUHAHZTM-JTQLQIEISA-N	0	3	176.263	2.308	40	30		AEEBHN
C=C(C)CN[C@H](C)c1cccnc1	49900331	166122156	/nfs/dbraw/zinc/12/21/56/166122156.db2.gz	KDSKQQKHDHNINH-SNVBAGLBSA-N	0	3	176.263	2.308	40	30		AEEBHN
C=C(C)CNCc1ccccc1F	41582502	166122322	/nfs/dbraw/zinc/12/23/22/166122322.db2.gz	SXPKVUYRWTWZKK-UHFFFAOYSA-N	0	3	179.238	2.491	40	30		AEEBHN
C=C(C)CN[C@@H](C)c1cccnc1	49900330	166123500	/nfs/dbraw/zinc/12/35/00/166123500.db2.gz	KDSKQQKHDHNINH-JTQLQIEISA-N	0	3	176.263	2.308	40	30		AEEBHN
C=C(C)CN[C@H](C)c1ccccn1	49855343	166123525	/nfs/dbraw/zinc/12/35/25/166123525.db2.gz	FNPIQWBUHAHZTM-SNVBAGLBSA-N	0	3	176.263	2.308	40	30		AEEBHN
C=C(C)CN[C@@H](C)c1ccncc1	49855345	166123603	/nfs/dbraw/zinc/12/36/03/166123603.db2.gz	CHVAJXUZMTVPMY-JTQLQIEISA-N	0	3	176.263	2.308	40	30		AEEBHN
C=C(C)CN[C@H](C)c1ccncc1	49855347	166123655	/nfs/dbraw/zinc/12/36/55/166123655.db2.gz	CHVAJXUZMTVPMY-SNVBAGLBSA-N	0	3	176.263	2.308	40	30		AEEBHN
C=C(C)CNCc1cccs1	49801063	166123667	/nfs/dbraw/zinc/12/36/67/166123667.db2.gz	AINBEOQAXNLWTA-UHFFFAOYSA-N	0	3	167.277	2.414	40	30		AEEBHN
C=C(C)CNCc1ccc(OC)cc1	41582190	166123801	/nfs/dbraw/zinc/12/38/01/166123801.db2.gz	IWZNLDWWQPNGPE-UHFFFAOYSA-N	0	3	191.274	2.361	40	30		AEEBHN
C=CC/N=C\c1ccccc1	111348027	166162644	/nfs/dbraw/zinc/16/26/44/166162644.db2.gz	GXFNRLVWKGAVGK-LUAWRHEFSA-N	0	3	145.205	2.292	40	30		AEEBHN
C=CCNCc1cccc(C)c1	19875732	166187551	/nfs/dbraw/zinc/18/75/51/166187551.db2.gz	XRUGGEAENKRCTF-UHFFFAOYSA-N	0	3	161.248	2.271	40	30		AEEBHN
C=CCNCc1cc(C)oc1C	85396639	166187822	/nfs/dbraw/zinc/18/78/22/166187822.db2.gz	XDRRPUZJJWUJJF-UHFFFAOYSA-N	0	3	165.236	2.172	40	30		AEEBHN
C=CCNCc1cccc(C)c1OC	95094811	166188234	/nfs/dbraw/zinc/18/82/34/166188234.db2.gz	DTCKLHNTGKDXIB-UHFFFAOYSA-N	0	3	191.274	2.279	40	30		AEEBHN
C=CCNCc1ccc(N(C)C)cc1	6871503	166188252	/nfs/dbraw/zinc/18/82/52/166188252.db2.gz	CILDMWRQFVOAIK-UHFFFAOYSA-N	0	3	190.290	2.028	40	30		AEEBHN
C=C[C@@H](N)c1ccc(F)cc1	39088431	166214829	/nfs/dbraw/zinc/21/48/29/166214829.db2.gz	SAZVKEQJUIEVBX-SECBINFHSA-N	0	3	151.184	2.012	40	30		AEEBHN
C=C[C@@H](N)c1cccc(F)c1	39088433	166215153	/nfs/dbraw/zinc/21/51/53/166215153.db2.gz	RNDWFWPGHXMWQX-SECBINFHSA-N	0	3	151.184	2.012	40	30		AEEBHN
C=C[C@H](N)c1ccc(F)cc1	39088434	166219390	/nfs/dbraw/zinc/21/93/90/166219390.db2.gz	SAZVKEQJUIEVBX-VIFPVBQESA-N	0	3	151.184	2.012	40	30		AEEBHN
C=C[C@H](N)c1cccc(F)c1	39088432	166220004	/nfs/dbraw/zinc/22/00/04/166220004.db2.gz	RNDWFWPGHXMWQX-VIFPVBQESA-N	0	3	151.184	2.012	40	30		AEEBHN
CC(N)=C(C#N)N=Nc1ccccc1	103399073	166230300	/nfs/dbraw/zinc/23/03/00/166230300.db2.gz	ODNJSVMUVGXTFY-GWZXEQTKSA-N	0	3	186.218	2.018	40	30		AEEBHN
CC(C)(/C=N/[O-])[N+]1(C)CCCCCC1	5379370	166338903	/nfs/dbraw/zinc/33/89/03/166338903.db2.gz	LZOQLGFOCHJBDK-ZRDIBKRKSA-O	0	3	199.318	2.246	40	30		AEEBHN
CC(C)[C@H](N)c1ccccc1C#N	39951978	166608466	/nfs/dbraw/zinc/60/84/66/166608466.db2.gz	DDKVZSHTWRGFTN-NSHDSACASA-N	0	3	174.247	2.214	40	30		AEEBHN
CC1CCN([C@H]2CCC/C2=N/O)CC1	100964916	166753027	/nfs/dbraw/zinc/75/30/27/166753027.db2.gz	SLQPDGYHNIXENL-NIANNCQZSA-N	0	3	196.294	2.101	40	30		AEEBHN
CCC[C@H](N)c1ccccc1C#N	39952114	167081175	/nfs/dbraw/zinc/08/11/75/167081175.db2.gz	VOZMGQHGJGSDSM-NSHDSACASA-N	0	3	174.247	2.358	40	30		AEEBHN
CCN(CC)CC#CC1=CCCC1	22118185	167163726	/nfs/dbraw/zinc/16/37/26/167163726.db2.gz	HJWMUSZPGPJQQL-UHFFFAOYSA-N	0	3	177.291	2.442	40	30		AEEBHN
COc1ccc2c(c1)C=CC(C#N)N2	5550257	168261007	/nfs/dbraw/zinc/26/10/07/168261007.db2.gz	JGWRIGIWAINSDE-SECBINFHSA-N	0	3	186.214	2.026	40	30		AEEBHN
COc1ccc2c(c1)C=CC(C#N)N2	5011344	168261680	/nfs/dbraw/zinc/26/16/80/168261680.db2.gz	JGWRIGIWAINSDE-VIFPVBQESA-N	0	3	186.214	2.026	40	30		AEEBHN
O/N=C1/CCCC[C@H]1N1CCCCC1	100932012	169313820	/nfs/dbraw/zinc/31/38/20/169313820.db2.gz	OVRKNDGARGSJIO-JPQYHBGPSA-N	0	3	196.294	2.245	40	30		AEEBHN
O/N=C1/CCCC[C@@H]1N1CCCCC1	100932015	169314074	/nfs/dbraw/zinc/31/40/74/169314074.db2.gz	OVRKNDGARGSJIO-NIANNCQZSA-N	0	3	196.294	2.245	40	30		AEEBHN
C#C[C@@H](N)c1ccc2ccccc2c1	83946823	171188449	/nfs/dbraw/zinc/18/84/49/171188449.db2.gz	GBSWUFWUETVZSK-CYBMUJFWSA-N	0	3	181.238	2.473	40	30		AEEBHN
CCN(CC)CC#C[Si](C)(C)C	195787027	171200298	/nfs/dbraw/zinc/20/02/98/171200298.db2.gz	CJXRVXNQDUUHHH-UHFFFAOYSA-N	0	3	183.371	2.209	40	30		AEEBHN
C=CCCC/C=C/COCCN(C)C	5509034	171204864	/nfs/dbraw/zinc/20/48/64/171204864.db2.gz	FLGJDNZBLOOEEF-CMDGGOBGSA-N	0	3	197.322	2.477	40	30		AEEBHN
CCCC#CCN(CC)CC	2022345	171208298	/nfs/dbraw/zinc/20/82/98/171208298.db2.gz	IVBQMMDDBKUUQL-UHFFFAOYSA-N	0	3	153.269	2.132	40	30		AEEBHN
C#C[C@@H](N)c1cccc2ccccc12	83946813	171223130	/nfs/dbraw/zinc/22/31/30/171223130.db2.gz	KDILKOZIAUMUKM-CYBMUJFWSA-N	0	3	181.238	2.473	40	30		AEEBHN
C#C[C@@H](N)c1ccc(C(F)(F)F)cc1	85399450	171223297	/nfs/dbraw/zinc/22/32/97/171223297.db2.gz	AVMRKAXMFQSUHZ-SECBINFHSA-N	0	3	199.175	2.338	40	30		AEEBHN
C#C[C@@H](N)c1ccccc1C(F)(F)F	85399478	171223343	/nfs/dbraw/zinc/22/33/43/171223343.db2.gz	GFKBXIDUACSNES-SECBINFHSA-N	0	3	199.175	2.338	40	30		AEEBHN
C#C[C@@H](N)c1cccc(C(F)(F)F)c1	83945030	171223479	/nfs/dbraw/zinc/22/34/79/171223479.db2.gz	XOQKJWUTBVOTNZ-SECBINFHSA-N	0	3	199.175	2.338	40	30		AEEBHN
C=CCNCc1cc(C)ccc1OC	35161801	325599525	/nfs/dbraw/zinc/59/95/25/325599525.db2.gz	ZWOQCXMZZZAZRZ-UHFFFAOYSA-N	0	3	191.274	2.279	40	30		AEEBHN
CN(C)CCC1(C#N)CCCCC1	1594083	342950008	/nfs/dbraw/zinc/95/00/08/342950008.db2.gz	YSUCRVVPARXSNA-UHFFFAOYSA-N	0	3	180.295	2.412	40	30		AEEBHN
N#CCCN1CC2CCC(CC2)C1	1699262	342960101	/nfs/dbraw/zinc/96/01/01/342960101.db2.gz	JNCYTWAHOBNKPI-UHFFFAOYSA-N	0	3	178.279	2.022	40	30		AEEBHN
C=CC/N=C/c1ccccc1	5157602	342999021	/nfs/dbraw/zinc/99/90/21/342999021.db2.gz	GXFNRLVWKGAVGK-PKNBQFBNSA-N	0	3	145.205	2.292	40	30		AEEBHN
CN(C)/C=N/c1cnc2ccccc2c1	18043519	343047986	/nfs/dbraw/zinc/04/79/86/343047986.db2.gz	VFHKKIHSLHSKEO-NTEUORMPSA-N	0	3	199.257	2.456	40	30		AEEBHN
CC(C)NCc1ccccc1C#N	19277268	343052613	/nfs/dbraw/zinc/05/26/13/343052613.db2.gz	WLYMVIKIPQQLKZ-UHFFFAOYSA-N	0	3	174.247	2.056	40	30		AEEBHN
CN(C)/C=N\c1cnc2ccccc2c1	104150807	343729337	/nfs/dbraw/zinc/72/93/37/343729337.db2.gz	VFHKKIHSLHSKEO-ZROIWOOFSA-N	0	3	199.257	2.456	40	30		AEEBHN
CC#CN[C@@H]1CCc2ccccc21	115834570	343767819	/nfs/dbraw/zinc/76/78/19/343767819.db2.gz	IEEAKGKCXLIIDM-GFCCVEGCSA-N	0	3	171.243	2.244	40	30		AEEBHN
CC#CN[C@H]1CCc2ccccc21	115834572	343767892	/nfs/dbraw/zinc/76/78/92/343767892.db2.gz	IEEAKGKCXLIIDM-LBPRGKRZSA-N	0	3	171.243	2.244	40	30		AEEBHN
CCc1ccc(C#N)n1-c1ccncc1	225303105	344479470	/nfs/dbraw/zinc/47/94/70/344479470.db2.gz	CFWOWQMTDGLJTC-UHFFFAOYSA-N	0	3	197.241	2.306	40	30		AEEBHN
C=C1CCCN(Cc2cccn2C)C1	575606306	352866834	/nfs/dbraw/zinc/86/68/34/352866834.db2.gz	HVTKRPNGOJHOBZ-UHFFFAOYSA-N	0	3	190.290	2.177	40	30		AEEBHN
C=C[C@@H](N)c1ccccc1F	83119821	519296494	/nfs/dbraw/zinc/29/64/94/519296494.db2.gz	VFYHHKFZUSKDRD-SECBINFHSA-N	0	3	151.184	2.012	40	30		AEEBHN
C=C[C@H](N)c1ccccc1F	83119820	519301029	/nfs/dbraw/zinc/30/10/29/519301029.db2.gz	VFYHHKFZUSKDRD-VIFPVBQESA-N	0	3	151.184	2.012	40	30		AEEBHN