smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=CN1CCN(C[C@H](O)COc2ccc(OC[C@@H](O)C[NH+]3CCN(C=O)CC3)cc2)CC1	ZINC000013602398	555530364	/nfs/dbraw/zinc/53/03/64/555530364.db2.gz	TXWNNRHATBVDSB-PMACEKPBSA-N	1	2	450.536	-1.286	50	0		JAAALO
O=CN1CCN(C[C@@H](O)COc2ccc(OC[C@H](O)C[NH+]3CCN(C=O)CC3)cc2)CC1	ZINC000019770533	556368087	/nfs/dbraw/zinc/36/80/87/556368087.db2.gz	TXWNNRHATBVDSB-WOJBJXKFSA-N	1	2	450.536	-1.286	50	0		JAAALO
S=C1NCN(CCN2CCOCC2)CN1N1CN(CC[NH+]2CCOCC2)CNC1=S	ZINC000019944212	555562263	/nfs/dbraw/zinc/56/22/63/555562263.db2.gz	GJLDIZUWCSBYCC-UHFFFAOYSA-N	1	2	458.658	-1.620	50	0		JAAALO
O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCC[NH+]1CCOCC1	ZINC000020279570	555750221	/nfs/dbraw/zinc/75/02/21/555750221.db2.gz	YJAUHHPDVFFLDH-UHFFFAOYSA-N	1	2	468.532	-1.119	50	0		JAAALO
CN(CC(=O)NCC[NH+]1CCOCC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C	ZINC000020286718	555755123	/nfs/dbraw/zinc/75/51/23/555755123.db2.gz	KXDCKFSLDYIZHF-UHFFFAOYSA-N	1	2	453.521	-1.694	50	0		JAAALO
Cn1c2ncn(CN3CC[NH+](Cn4cnc5c4c(=O)n(C)c(=O)n5C)CC3)c2c(=O)n(C)c1=O	ZINC000022451057	527125421	/nfs/dbraw/zinc/12/54/21/527125421.db2.gz	QWNZKLOXUCIPHH-UHFFFAOYSA-N	1	2	470.494	-2.586	50	0	in-vitro	JAAALO
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CC[NH+](CC(=O)N3CCOCC3)CC1)C2=O	ZINC000023248899	556034804	/nfs/dbraw/zinc/03/48/04/556034804.db2.gz	IYOBRDLDEYJVQX-UHFFFAOYSA-N	1	2	450.540	-1.005	50	0		JAAALO
CN1CCN(NC(=O)c2nnn3c2Sc2c(C(=O)NN4CC[NH+](C)CC4)nnn2CC3)CC1	ZINC000036489964	569776440	/nfs/dbraw/zinc/77/64/40/569776440.db2.gz	QLUQQVNLIZMNHN-UHFFFAOYSA-N	1	2	476.571	-2.181	50	0		JAAALO
C[NH+](CC(=O)NCc1ccc(S(N)(=O)=O)cc1)CC(=O)NCc1ccc(S(N)(=O)=O)cc1	ZINC000048303070	522483854	/nfs/dbraw/zinc/48/38/54/522483854.db2.gz	YMJTXBRQXNOHCC-UHFFFAOYSA-N	1	2	483.572	-1.154	50	0		JAAALO