smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000045283474	563183448	/nfs/dbraw/zinc/18/34/48/563183448.db2.gz	FKRLVPNDXDELIF-XMMPIXPASA-N	0	1	472.540	2.113	1	10		JECFMN
C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OCCCCO)C(=O)c1ccccc1C2=O	ZINC000085592707	560065627	/nfs/dbraw/zinc/06/56/27/560065627.db2.gz	PCENSGDKFSIGAF-PAFZXYDCSA-N	0	1	494.544	2.198	1	10	biogenic,in-vitro	JECFMN
NC(=[NH2+])c1ccc([O-])c(CN2CC[C@H](NS(=O)(=O)c3cc4ccnc(Cl)c4s3)C2=O)c1	ZINC000026663294	563032889	/nfs/dbraw/zinc/03/28/89/563032889.db2.gz	QWKBVYMYRJYVKE-ZDUSSCGKSA-N	0	1	479.971	2.019	1	10		JECFMN
COCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1	ZINC000040936031	563157894	/nfs/dbraw/zinc/15/78/94/563157894.db2.gz	WFIRIJPVGZUJGN-UHFFFAOYSA-N	0	1	492.584	2.250	1	10		JECFMN
COCCOc1ccc(N2CCN(CCOc3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1	ZINC000040919219	563156615	/nfs/dbraw/zinc/15/66/15/563156615.db2.gz	DGVJNXSWZDSPKV-UHFFFAOYSA-N	0	1	479.541	2.193	1	10		JECFMN
COc1ccc(N2CCN(CCCNC(=O)C[C@@H]3Oc4ccc(C)cc4NC3=O)CC2)cc1	ZINC000006578166	562937948	/nfs/dbraw/zinc/93/79/48/562937948.db2.gz	UCPDQVHZUMDRPQ-QHCPKHFHSA-N	0	1	452.555	2.422	3	10	aggregator	JECFMN
NC(=[NH2+])c1ccc([O-])c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1	ZINC000026658440	563032613	/nfs/dbraw/zinc/03/26/13/563032613.db2.gz	OMACGBWDDJLXNR-LBPRGKRZSA-N	0	1	479.971	2.019	1	10		JECFMN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N2CCN([C@@H](C)[C@@H](C)O)CC2)c1=O	ZINC000045339091	563190990	/nfs/dbraw/zinc/19/09/90/563190990.db2.gz	ZZHCAPMRVHYZMC-RBUKOAKNSA-N	0	1	496.612	2.180	1	10		JECFMN
NCOc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCCCCO)c2)ccc1O	ZINC000085625523	560069322	/nfs/dbraw/zinc/06/93/22/560069322.db2.gz	YFJZFCSLYMSUOS-LJQANCHMSA-N	0	1	463.527	2.135	1	10	biogenic,in-vitro	JECFMN
COCCOc1ccc(N2CCN(CCNc3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1	ZINC000040935437	563157710	/nfs/dbraw/zinc/15/77/10/563157710.db2.gz	KQDOPPPFRYWNIG-UHFFFAOYSA-N	0	1	478.557	2.226	1	10		JECFMN
COc1ccc(N2CCN(CCCNC(=O)C[C@H]3Oc4ccc(C)cc4NC3=O)CC2)cc1	ZINC000006578167	562937939	/nfs/dbraw/zinc/93/79/39/562937939.db2.gz	UCPDQVHZUMDRPQ-HSZRJFAPSA-N	0	1	452.555	2.422	3	10	aggregator	JECFMN
NC(=[NH2+])c1ccc([O-])c(CN2CC[C@H](NS(=O)(=O)c3cc4c(ccnc4Cl)s3)C2=O)c1	ZINC000026661281	563032841	/nfs/dbraw/zinc/03/28/41/563032841.db2.gz	QPVGKMPHENKIGO-ZDUSSCGKSA-N	0	1	479.971	2.019	1	10		JECFMN
Nc1ccc(OCCCN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000045283476	563183444	/nfs/dbraw/zinc/18/34/44/563183444.db2.gz	FKRLVPNDXDELIF-DEOSSOPVSA-N	0	1	472.540	2.113	1	10		JECFMN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N2CCN([C@H](C)[C@@H](C)O)CC2)c1=O	ZINC000045338091	563190680	/nfs/dbraw/zinc/19/06/80/563190680.db2.gz	ZZHCAPMRVHYZMC-RTBURBONSA-N	0	1	496.612	2.180	1	10		JECFMN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N2CCN(CC)CC2)c1=O	ZINC000045338925	563190969	/nfs/dbraw/zinc/19/09/69/563190969.db2.gz	YIDUAHHKCUXUPG-UHFFFAOYSA-N	0	1	452.559	2.431	1	10		JECFMN
O=C(N[C@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4ccc5c(c4)OCO5)CC3)nc21	ZINC000026957923	563038030	/nfs/dbraw/zinc/03/80/30/563038030.db2.gz	LSTWZJBQPCJQDV-QFIPXVFZSA-N	0	1	488.592	2.438	1	10		JECFMN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N2CCN(CC(C)(C)O)CC2)c1=O	ZINC000045339601	563191156	/nfs/dbraw/zinc/19/11/56/563191156.db2.gz	QYCPKCWJSXULEG-UHFFFAOYSA-N	0	1	496.612	2.182	1	10		JECFMN
O=C(N[C@@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4ccc5c(c4)OCO5)CC3)nc21	ZINC000026957908	563038019	/nfs/dbraw/zinc/03/80/19/563038019.db2.gz	LSTWZJBQPCJQDV-JOCHJYFZSA-N	0	1	488.592	2.438	1	10		JECFMN
CC(=O)[C@@]1(O)c2cc(O)c(O)cc2C=C1c1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1	ZINC000028861963	563083162	/nfs/dbraw/zinc/08/31/62/563083162.db2.gz	NITFEFGLVNCSOC-HSZRJFAPSA-N	0	1	450.355	2.053	1	10		JECFMN
CC(=O)[C@]1(O)c2cc(O)c(O)cc2C=C1c1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1	ZINC000028861960	563083157	/nfs/dbraw/zinc/08/31/57/563083157.db2.gz	NITFEFGLVNCSOC-QHCPKHFHSA-N	0	1	450.355	2.053	1	10		JECFMN