smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(S(=O)(=O)Nc2nc(-c3ccc(N4C(=O)[C@H](CC(=O)[O-])S[C@@H]4c4cccs4)cc3)cs2)ccc1Cl	ZINC000082171096	562741531	/nfs/dbraw/zinc/74/15/31/562741531.db2.gz	YFOMIXVKQFXFAD-XUZZJYLKSA-N	-1	2	622.171	5.956	1	10		KKCFLM
COc1cc(S(=O)(=O)Nc2nc(-c3ccc(N4C(=O)[C@@H](CC(=O)[O-])S[C@@H]4c4ccccc4O)cc3)cs2)ccc1Cl	ZINC000082186088	562742405	/nfs/dbraw/zinc/74/24/05/562742405.db2.gz	QAIUVIZFZVKINX-ZEQKJWHPSA-N	-1	2	632.141	5.600	1	10		KKCFLM
O=C1N=C(NCCCCCCCNC2=NC(=O)C(=Cc3cc(Br)c(O)c(Br)c3)S2)SC1=Cc1cc(Br)c([O-])c(Br)c1	ZINC000150542543	562844268	/nfs/dbraw/zinc/84/42/68/562844268.db2.gz	GSRANTSKGOCBPU-FDYZEBBJSA-N	-1	2	852.263	7.918	1	10		KKCFLM
O=C1C(=Cc2cn(CCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl	ZINC000150594855	562846553	/nfs/dbraw/zinc/84/65/53/562846553.db2.gz	KXNKGNFNOSZLJT-YQYKVWLJSA-N	-1	2	713.617	10.505	1	10		KKCFLM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C[NH2+]C5CCOCC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000473120278	562899326	/nfs/dbraw/zinc/89/93/26/562899326.db2.gz	CLIQHSCSDXIKBL-XNLBHAQUSA-N	-1	2	810.938	5.023	1	10		KKCFLM
CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2Oc2ccc(C)cc2C)SC1=S	ZINC000095583743	562772995	/nfs/dbraw/zinc/77/29/95/562772995.db2.gz	GFDUCUSUXVEHNP-OUWWWUPYSA-N	-1	2	535.691	6.290	1	10		KKCFLM
CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1cn(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12	ZINC000150594857	562846573	/nfs/dbraw/zinc/84/65/73/562846573.db2.gz	HZNLKIFIXCRSFS-LQNQUEJISA-N	-1	2	630.100	8.049	1	10		KKCFLM
O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3[O-])ccc(O)c12	ZINC000008680788	561707109	/nfs/dbraw/zinc/70/71/09/561707109.db2.gz	HMNLBODGLBXMJO-UHFFFAOYSA-N	-1	2	512.754	5.632	3	10	aggregator	KKCFLM
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)[N-]c6cc(C)on6)cc5)c5ccc(Cl)cc5[nH+]c34)cc2)no1	ZINC000095551834	562760459	/nfs/dbraw/zinc/76/04/59/562760459.db2.gz	QXSBTBILCMBWID-UHFFFAOYSA-N	-1	2	744.211	7.232	1	10		KKCFLM
Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O	ZINC000095560666	562763086	/nfs/dbraw/zinc/76/30/86/562763086.db2.gz	RRKWQKRWOTUSTJ-GENIAPEFSA-N	-1	2	575.643	5.715	1	10		KKCFLM
O=C1C(=Cc2cn(CCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl	ZINC000150594853	562846543	/nfs/dbraw/zinc/84/65/43/562846543.db2.gz	OZUDNSLTDXTQNF-COEJQBHMSA-N	-1	2	699.590	10.115	1	10		KKCFLM
COc1cc(S(=O)(=O)Nc2nc(-c3ccc(N4C(=O)[C@H](CC(=O)[O-])S[C@H]4c4ccccc4O)cc3)cs2)ccc1Cl	ZINC000082186092	562742380	/nfs/dbraw/zinc/74/23/80/562742380.db2.gz	QAIUVIZFZVKINX-OZXSUGGESA-N	-1	2	632.141	5.600	1	10		KKCFLM
Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O	ZINC000095560521	562763076	/nfs/dbraw/zinc/76/30/76/562763076.db2.gz	POWMOBZFZFANIU-GENIAPEFSA-N	-1	2	636.549	6.338	1	10		KKCFLM
COc1cc(S(=O)(=O)Nc2nc(-c3ccc(N4C(=O)[C@@H](CC(=O)[O-])S[C@H]4c4ccccc4O)cc3)cs2)ccc1Cl	ZINC000082186086	562742412	/nfs/dbraw/zinc/74/24/12/562742412.db2.gz	QAIUVIZFZVKINX-BVAGGSTKSA-N	-1	2	632.141	5.600	1	10		KKCFLM
O=C(c1cc(O)c(O)c(Br)c1Br)c1c(Br)c(O)c([O-])c(Br)c1Br	ZINC000084616637	562744650	/nfs/dbraw/zinc/74/46/50/562744650.db2.gz	RIDAMQRFNULYHZ-UHFFFAOYSA-N	-1	2	640.698	5.553	1	10		KKCFLM
NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(N=NC(C(=O)c4ccccc4)=C([O-])c4ccccc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1	ZINC000150519549	562843500	/nfs/dbraw/zinc/84/35/00/562843500.db2.gz	LHXPOEVUVIQLEC-VGFSZAGXSA-N	-1	2	780.848	6.740	1	10		KKCFLM
O=C([O-])c1cc(Br)ccc1-c1ccc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)o1	ZINC000028640771	561942871	/nfs/dbraw/zinc/94/28/71/561942871.db2.gz	BCBVPTZIDSXEEJ-DHDCSXOGSA-N	-1	2	522.138	5.176	1	10		KKCFLM
COc1cc(S(=O)(=O)Nc2nc(-c3ccc(N4C(=O)[C@H](CC(=O)[O-])S[C@H]4c4cccs4)cc3)cs2)ccc1Cl	ZINC000082171094	562741578	/nfs/dbraw/zinc/74/15/78/562741578.db2.gz	YFOMIXVKQFXFAD-URXFXBBRSA-N	-1	2	622.171	5.956	1	10		KKCFLM
Cc1ccc(-n2[nH]c(-c3ccccc3)c(NN=C3C(=O)C=C(S(=O)(=O)[O-])c4ccccc43)c2=O)cc1C	ZINC000169330543	562858718	/nfs/dbraw/zinc/85/87/18/562858718.db2.gz	CBQIATZZIJUXJE-ZQHSETAFSA-N	-1	2	514.563	5.970	1	10		KKCFLM
COc1cc(S(=O)(=O)Nc2nc(-c3ccc(N4C(=O)[C@@H](CC(=O)[O-])S[C@@H]4c4cccs4)cc3)cs2)ccc1Cl	ZINC000082171093	562741542	/nfs/dbraw/zinc/74/15/42/562741542.db2.gz	YFOMIXVKQFXFAD-ZJSXRUAMSA-N	-1	2	622.171	5.956	1	10		KKCFLM
COc1cc(S(=O)(=O)Nc2nc(-c3ccc(N4C(=O)[C@H](CC(=O)[O-])S[C@@H]4c4ccccc4O)cc3)cs2)ccc1Cl	ZINC000082186096	562742382	/nfs/dbraw/zinc/74/23/82/562742382.db2.gz	QAIUVIZFZVKINX-JYFHCDHNSA-N	-1	2	632.141	5.600	1	10		KKCFLM
Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O	ZINC000095560560	562763051	/nfs/dbraw/zinc/76/30/51/562763051.db2.gz	SJYOKUAKJQUBKE-XQGNUGGCSA-N	-1	2	576.099	6.524	1	10		KKCFLM
Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N([C@H](C(=O)[O-])C(C)C)C1=O	ZINC000095583660	562773001	/nfs/dbraw/zinc/77/30/01/562773001.db2.gz	XQAISUGMDKBERX-MSTPFNHUSA-N	-1	2	561.607	6.302	1	10		KKCFLM
CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1cn(CCCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12	ZINC000150594848	562846561	/nfs/dbraw/zinc/84/65/61/562846561.db2.gz	XTMTYXNBYYKMPE-MNBJERMJSA-N	-1	2	644.127	8.439	1	10		KKCFLM
Cc1[nH]n(-c2ccc(OCc3ccccc3)cc2)c(=O)c1NN=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21	ZINC000169324892	562857528	/nfs/dbraw/zinc/85/75/28/562857528.db2.gz	PXAADFPDTFPFQX-ZQHSETAFSA-N	-1	2	530.562	5.574	1	10		KKCFLM
COc1cc(S(=O)(=O)Nc2nc(-c3ccc(N4C(=O)[C@@H](CC(=O)[O-])S[C@H]4c4cccs4)cc3)cs2)ccc1Cl	ZINC000082171089	562741553	/nfs/dbraw/zinc/74/15/53/562741553.db2.gz	YFOMIXVKQFXFAD-QPPBQGQZSA-N	-1	2	622.171	5.956	1	10		KKCFLM
Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)[O-])C1=O	ZINC000095560658	562763104	/nfs/dbraw/zinc/76/31/04/562763104.db2.gz	DPIXZWJVLYLUMX-BIAHXVBSSA-N	-1	2	555.681	6.179	1	10		KKCFLM
CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2Oc2ccc(C)cc2C)SC1=S	ZINC000095583744	562773024	/nfs/dbraw/zinc/77/30/24/562773024.db2.gz	GFDUCUSUXVEHNP-KVXHYYQNSA-N	-1	2	535.691	6.290	1	10		KKCFLM
N/C(=C\c1ccc(/C=C(\NC(=O)c2ccccc2)c2nc3c([n-]2)C(=O)c2ccccc2C3=O)cc1)c1nc2c([nH]1)C(=O)c1ccccc1C2=O	ZINC000150611556	562848467	/nfs/dbraw/zinc/84/84/67/562848467.db2.gz	JYQVMWJDOAEQJQ-XROAYDFBSA-N	-1	2	656.658	5.069	1	10		KKCFLM