smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=CC1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C(=O)[O-]	ZINC000004014680	552426273	/nfs/dbraw/zinc/42/62/73/552426273.db2.gz	DUAPFKKDEHBNEJ-AZYLEGEESA-N	-4	0	604.531	1.197	50	10		KDCARL
O=C([O-])CN(CC(=O)[O-])Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=O)[O-])CC(=O)[O-])cc1C21OC(=O)c2ccccc21	ZINC000004217203	552450013	/nfs/dbraw/zinc/45/00/13/552450013.db2.gz	DEGAKNSWVGKMLS-UHFFFAOYSA-N	-4	0	622.539	1.608	50	10	world	KDCARL
Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O	ZINC000004261881	552454116	/nfs/dbraw/zinc/45/41/16/552454116.db2.gz	VGPIJNLQDSYRBZ-UHFFFAOYSA-N	-2	0	582.590	1.628	50	10		KDCARL
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)nc(OC)n1	ZINC000008424752	553014151	/nfs/dbraw/zinc/01/41/51/553014151.db2.gz	JTDQHKDJFDMAES-LGMDPLHJSA-N	-2	0	524.515	1.873	50	10		KDCARL
O=C([O-])COc1c(I)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1I	ZINC000008444734	553051503	/nfs/dbraw/zinc/05/15/03/553051503.db2.gz	CHJCQRFDTUQCQU-UHFFFAOYSA-N	-2	0	542.023	1.109	50	10		KDCARL
O=C([O-])CN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000013801739	553491371	/nfs/dbraw/zinc/49/13/71/553491371.db2.gz	VGQIVMGOIPMHDZ-QXMHVHEDSA-N	-2	0	507.365	1.340	50	10		KDCARL
O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1=CC=CC1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C(=O)[O-]	ZINC000060272825	554504641	/nfs/dbraw/zinc/50/46/41/554504641.db2.gz	DUAPFKKDEHBNEJ-ZBXWISFFSA-N	-4	0	604.531	1.197	50	10		KDCARL
CN1C(=O)C(=CN[C@@H](Cc2cc(I)c([O-])c(I)c2)C(=O)[O-])C(=O)N(C)C1=O	ZINC000070699984	553617507	/nfs/dbraw/zinc/61/75/07/553617507.db2.gz	MOLLPFCWGCWKHC-NSHDSACASA-N	-2	0	599.119	1.121	50	10	biogenic	KDCARL
CN1C(=O)C(=CN[C@H](Cc2cc(I)c([O-])c(I)c2)C(=O)[O-])C(=O)N(C)C1=O	ZINC000070699987	553617491	/nfs/dbraw/zinc/61/74/91/553617491.db2.gz	MOLLPFCWGCWKHC-LLVKDONJSA-N	-2	0	599.119	1.121	50	10	biogenic	KDCARL
O=C([O-])c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=CC=CC=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C(=O)[O-]	ZINC000097943384	553768516	/nfs/dbraw/zinc/76/85/16/553768516.db2.gz	TZPWPQHXYQGSRG-QDYAEATFSA-N	-5	0	630.569	1.753	50	10		KDCARL
CN1C(=O)[N-]C(=O)/C(=C/c2cc(I)c(OCC(=O)[O-])c(I)c2)C1=O	ZINC000097960527	553871918	/nfs/dbraw/zinc/87/19/18/553871918.db2.gz	GXNPTYFEECJIFU-UQCOIBPSSA-N	-2	0	556.050	1.451	50	10		KDCARL
CC1=NC(=NNc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C(COP(=O)([O-])[O-])=C(C=O)C1=O	ZINC000100001914	554177493	/nfs/dbraw/zinc/17/74/93/554177493.db2.gz	PNFZSRRRZNXSMF-WUKNDPDISA-N	-4	0	511.383	1.426	50	10	in-vitro	KDCARL
CN(C)c1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1	ZINC000101291141	554708227	/nfs/dbraw/zinc/70/82/27/554708227.db2.gz	QVWTVBYFUXZKFA-LPHOPBHVSA-N	-2	0	552.569	1.239	50	10		KDCARL
CN(C)c1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1	ZINC000101291151	554708613	/nfs/dbraw/zinc/70/86/13/554708613.db2.gz	QVWTVBYFUXZKFA-APWZRJJASA-N	-2	0	552.569	1.239	50	10		KDCARL
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)nc(OC)n1	ZINC000103877284	571368524	/nfs/dbraw/zinc/36/85/24/571368524.db2.gz	JTDQHKDJFDMAES-GHRIWEEISA-N	-2	0	524.515	1.873	50	10		KDCARL
CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cc(S(=O)(=O)CCOS(=O)(=O)[O-])ccc1O)C(S(=O)(=O)[O-])=C2	ZINC000169715510	571559277	/nfs/dbraw/zinc/55/92/77/571559277.db2.gz	JUUMGKQZVWHRAS-GHVJWSGMSA-N	-3	0	669.646	1.711	50	10		KDCARL