smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000009829646	555528268	/nfs/dbraw/zinc/52/82/68/555528268.db2.gz	PKUFYWVYBNMFOH-QFIPXVFZSA-N	0	3	471.602	1.726	50	10		JDCAHN
COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCCN(C)C)CC2)cc1	ZINC000020289265	555760240	/nfs/dbraw/zinc/76/02/40/555760240.db2.gz	NFCWHGBCNUIEDI-AVRDEDQJSA-N	0	3	473.643	1.803	50	10		JDCAHN
COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCCN(C)C)CC2)cc1	ZINC000020289259	555760270	/nfs/dbraw/zinc/76/02/70/555760270.db2.gz	NFCWHGBCNUIEDI-GCJKJVERSA-N	0	3	473.643	1.803	50	10		JDCAHN
COC(=O)Cc1c(C)c2c([O-])c(C[NH+]3CCN(C)CC3)c(C)c(CN3CCN(C)CC3)c2oc1=O	ZINC000020650123	195195613	/nfs/dbraw/zinc/19/56/13/195195613.db2.gz	BSLWOGFNGCZVHR-UHFFFAOYSA-N	0	3	486.613	1.326	50	10		JDCAHN
COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCCN(C)C)CC2)cc1	ZINC000020289262	555760322	/nfs/dbraw/zinc/76/03/22/555760322.db2.gz	NFCWHGBCNUIEDI-XMSQKQJNSA-N	0	3	473.643	1.803	50	10		JDCAHN
CCN(CC)CCNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000017287652	556251196	/nfs/dbraw/zinc/25/11/96/556251196.db2.gz	ROCORKRFIIZHHC-XMMPIXPASA-N	0	3	482.629	1.528	50	10		JDCAHN
COc1ccc(N2CCN(CCCn3c(C)cn4c3nc3c4c(=O)[nH]c(=O)n3C)CC2)cc1	ZINC000009421594	555187377	/nfs/dbraw/zinc/18/73/77/555187377.db2.gz	WKPLERSWOYUYDW-UHFFFAOYSA-N	0	3	451.531	1.205	50	10		JDCAHN
COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCCN(C)C)CC2)cc1	ZINC000020289269	555760288	/nfs/dbraw/zinc/76/02/88/555760288.db2.gz	NFCWHGBCNUIEDI-PGRDOPGGSA-N	0	3	473.643	1.803	50	10		JDCAHN
COc1ccc(N2CCN(Cc3coc(=O)c(CN4CC[NH+](C5CCOCC5)CC4)c3[O-])CC2)cc1	ZINC000101373264	569794840	/nfs/dbraw/zinc/79/48/40/569794840.db2.gz	BWURCPYSCMGXHG-UHFFFAOYSA-N	0	3	498.624	1.973	50	10		JDCAHN
CN(C)CCCNc1cc(N2CCN(CCO)CC2)c(N)c2c1C(=O)c1ccccc1C2=O	ZINC000009410822	555177779	/nfs/dbraw/zinc/17/77/79/555177779.db2.gz	JEBHTHCKYPBCQQ-UHFFFAOYSA-N	0	3	451.571	1.522	50	10		JDCAHN
CCN(CC)CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000009829647	555528124	/nfs/dbraw/zinc/52/81/24/555528124.db2.gz	PKUFYWVYBNMFOH-JOCHJYFZSA-N	0	3	471.602	1.726	50	10		JDCAHN
COc1ccc(N2CCN(CCCn3c(C)c(C)n4c3nc3c4c(=O)[nH]c(=O)n3C)CC2)cc1	ZINC000008992503	554853270	/nfs/dbraw/zinc/85/32/70/554853270.db2.gz	UMWTYODRCODDJV-UHFFFAOYSA-N	0	3	465.558	1.514	50	10		JDCAHN
COc1ccc(N2CCN(CCCn3c(C)cn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1	ZINC000009421394	555187511	/nfs/dbraw/zinc/18/75/11/555187511.db2.gz	AQNPDMLGWAINJD-UHFFFAOYSA-N	0	3	465.558	1.216	50	10		JDCAHN
COc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N3C2)cc1Cn1cccn1	ZINC000014540338	555830502	/nfs/dbraw/zinc/83/05/02/555830502.db2.gz	JRLSWJKGXCRRPC-WWNPGLIZSA-N	0	3	475.549	1.446	50	10		JDCAHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003920266	194366736	/nfs/dbraw/zinc/36/67/36/194366736.db2.gz	XDXDZDZNSLXDNA-TZNDIEGXSA-N	0	3	497.500	1.020	50	10	biogenic,fda	JDCAHN
COc1ccc(N2CCN(CCCn3c(C)c(C)n4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1	ZINC000009421655	555187466	/nfs/dbraw/zinc/18/74/66/555187466.db2.gz	JCKNTOQNSCVENV-UHFFFAOYSA-N	0	3	479.585	1.524	50	10		JDCAHN
COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1ccc(N3CCCC3)cc1)CC2	ZINC000019773519	556369205	/nfs/dbraw/zinc/36/92/05/556369205.db2.gz	FXQVSLODXKVTDR-UHFFFAOYSA-N	0	3	458.559	1.705	50	10		JDCAHN
COc1ccc(N2CCN(C(=O)c3ccc(N4CCNCC4)c(NS(C)(=O)=O)c3)CC2)cc1	ZINC000096495058	130106640	/nfs/dbraw/zinc/10/66/40/130106640.db2.gz	LEIRJTQERKLWAY-UHFFFAOYSA-N	0	3	473.599	1.439	50	10		JDCAHN
CCN(CC)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000017287656	556251136	/nfs/dbraw/zinc/25/11/36/556251136.db2.gz	ROCORKRFIIZHHC-DEOSSOPVSA-N	0	3	482.629	1.528	50	10		JDCAHN