smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C1(c2ccc(O)c(O)c2)CCN(C)CC1	ZINC000001577605	390138952	/nfs/dbraw/zinc/13/89/52/390138952.db2.gz	FSXDAUOXFVZQSB-UHFFFAOYSA-N	0	3	279.336	1.624	40	10		CDCBHN
CC(C)(C)c1ccc([O-])c(C[NH+](CCO)CCO)c1	ZINC000001706337	278560651	/nfs/dbraw/zinc/56/06/51/278560651.db2.gz	KUSJOXZZOOOPOD-UHFFFAOYSA-N	0	3	267.369	1.476	40	10		CDCBHN
COc1cc(C([O-])=C[N+]#N)c([N+](=O)[O-])c(OC)c1OC	ZINC000005542265	538158062	/nfs/dbraw/zinc/15/80/62/538158062.db2.gz	VVNGWNRTRYOWBC-UHFFFAOYSA-N	0	3	281.224	1.104	40	10		CDCBHN
CN(C)Cc1cc(C[NH+](C)C)c(O)c(C(=O)[O-])c1	ZINC000001670761	355946306	/nfs/dbraw/zinc/94/63/06/355946306.db2.gz	QJVOCMXGFXCCBF-UHFFFAOYSA-N	0	3	252.314	1.214	40	10		CDCBHN
Nc1ccc(N2CCN(C[C@@H]3CCCO3)CC2)cc1	ZINC000011756048	360279669	/nfs/dbraw/zinc/27/96/69/360279669.db2.gz	PJKUCJAXOWTHSZ-HNNXBMFYSA-N	0	3	261.369	1.570	40	10		CDCBHN
CCC(C)(C)c1ccc([O-])c(C[NH+](CCO)CCO)c1	ZINC000001724238	355949864	/nfs/dbraw/zinc/94/98/64/355949864.db2.gz	GCNCJCNOXNKNHR-UHFFFAOYSA-N	0	3	281.396	1.866	40	10		CDCBHN
COc1cc(C([O-])=C[N+]#N)cc(OC)c1OC(C)=O	ZINC000004995043	538155990	/nfs/dbraw/zinc/15/59/90/538155990.db2.gz	PFFHXBILYQGWLQ-UHFFFAOYSA-N	0	3	264.237	1.112	40	10		CDCBHN
Cn1ccnc1-c1nccnc1[C@H]1CCCN(CCO)C1	ZINC000257338041	190036628	/nfs/dbraw/zinc/03/66/28/190036628.db2.gz	YVNPKVFEOLXXAI-LBPRGKRZSA-N	0	3	287.367	1.049	40	10		CDCBHN
Oc1ccc(CNCc2ccnn2C(F)F)c(O)c1	ZINC000256052315	526345636	/nfs/dbraw/zinc/34/56/36/526345636.db2.gz	MVAZGOPIWUPNEL-UHFFFAOYSA-N	0	3	269.251	1.979	40	10		CDCBHN
CC(=O)c1cc(CN(C)C)c([O-])c(C[NH+](C)C)c1	ZINC000001580572	390139315	/nfs/dbraw/zinc/13/93/15/390139315.db2.gz	QCMQXRYBBDABGU-UHFFFAOYSA-N	0	3	250.342	1.718	40	10		CDCBHN
Cn1ccnc1-c1nccnc1[C@@H]1CCCN(CCO)C1	ZINC000257338040	190036446	/nfs/dbraw/zinc/03/64/46/190036446.db2.gz	YVNPKVFEOLXXAI-GFCCVEGCSA-N	0	3	287.367	1.049	40	10		CDCBHN
COc1ccc(C([O-])=C[N+]#N)cc1Br	ZINC000016226586	538218205	/nfs/dbraw/zinc/21/82/05/538218205.db2.gz	LLRFUZRIIQJVHJ-UHFFFAOYSA-N	0	3	255.071	1.941	40	10		CDCBHN
CC[C@H](C)c1ccc([O-])c(C[NH+](CCO)CCO)c1	ZINC000005599316	170117993	/nfs/dbraw/zinc/11/79/93/170117993.db2.gz	HWINAWZWEFQOOV-LBPRGKRZSA-N	0	3	267.369	1.692	40	10		CDCBHN
COc1cccc([C@H]2NNC3=C(CCCC3)[N+]2=O)c1[O-]	ZINC000017110365	356453869	/nfs/dbraw/zinc/45/38/69/356453869.db2.gz	WWWFMUAKJGBAEA-AWEZNQCLSA-N	0	3	275.308	1.884	40	10		CDCBHN
CO[C@@H]1CO[C@@H]2[C@@H](NCc3ccc(N(C)C)cc3)CO[C@H]12	ZINC000003841812	373297384	/nfs/dbraw/zinc/29/73/84/373297384.db2.gz	HBPCBPODOLARSO-ZJIFWQFVSA-N	0	3	292.379	1.023	40	10	biogenic,in-vitro	CDCBHN
Cc1cc(CN[C@H]2CCCNC2=O)ccc1N1CCCC1	ZINC000019570894	356492508	/nfs/dbraw/zinc/49/25/08/356492508.db2.gz	MGXZAVHUGBYFLJ-HNNXBMFYSA-N	0	3	287.407	1.963	40	10		CDCBHN
Cc1cc(CN[C@@H]2CCCNC2=O)ccc1N1CCCC1	ZINC000019570891	356492324	/nfs/dbraw/zinc/49/23/24/356492324.db2.gz	MGXZAVHUGBYFLJ-OAHLLOKOSA-N	0	3	287.407	1.963	40	10		CDCBHN
COc1ccc(N2CCC[C@@]3(CNCCO3)C2)cc1	ZINC000096226301	277909035	/nfs/dbraw/zinc/90/90/35/277909035.db2.gz	QRLUHUXWEZEQQS-OAHLLOKOSA-N	0	3	262.353	1.654	40	10		CDCBHN
Nc1ccc(N2CCN(C[C@H]3CCCO3)CC2)cc1	ZINC000011756049	360279404	/nfs/dbraw/zinc/27/94/04/360279404.db2.gz	PJKUCJAXOWTHSZ-OAHLLOKOSA-N	0	3	261.369	1.570	40	10		CDCBHN
CC[C@@H](C)c1ccc([O-])c(C[NH+](CCO)CCO)c1	ZINC000001701322	355947717	/nfs/dbraw/zinc/94/77/17/355947717.db2.gz	HWINAWZWEFQOOV-GFCCVEGCSA-N	0	3	267.369	1.692	40	10		CDCBHN
COc1ccc(N2CCC[C@]3(CNCCO3)C2)cc1	ZINC000096226300	295156183	/nfs/dbraw/zinc/15/61/83/295156183.db2.gz	QRLUHUXWEZEQQS-HNNXBMFYSA-N	0	3	262.353	1.654	40	10		CDCBHN
COc1cccc([C@@H]2NNC3=C(CCCC3)[N+]2=O)c1[O-]	ZINC000005640803	170123038	/nfs/dbraw/zinc/12/30/38/170123038.db2.gz	WWWFMUAKJGBAEA-CQSZACIVSA-N	0	3	275.308	1.884	40	10		CDCBHN
CO[C@H]1COCCN(Cc2ccc(N(C)C)cc2)C1	ZINC000077265953	177247267	/nfs/dbraw/zinc/24/72/67/177247267.db2.gz	OXNOEALLEQMROO-OAHLLOKOSA-N	0	3	264.369	1.600	40	10	biogenic,in-vitro	CDCBHN