smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-]	ZINC000004221695	552450302	/nfs/dbraw/zinc/45/03/02/552450302.db2.gz	PHGPKKKOKTZVBK-DBVUQKKJSA-N	-2	3	591.668	0.181	40	0	biogenic,in-vitro	KCABHL
CC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)CSCC(=O)[O-])C(N)=O	ZINC000004221714	552450516	/nfs/dbraw/zinc/45/05/16/552450516.db2.gz	VYUBFSMMAQNARE-ZNMIVQPWSA-N	-2	3	534.682	0.220	40	0	biogenic,in-vitro	KCABHL
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)CSCC(=O)[O-]	ZINC000004221744	552450461	/nfs/dbraw/zinc/45/04/61/552450461.db2.gz	SJAALRWJTLJYMH-KSZLIROESA-N	-2	3	568.699	0.417	40	0	biogenic,in-vitro	KCABHL
COc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](CN[C@H](C)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1	ZINC000004706545	552472279	/nfs/dbraw/zinc/47/22/79/552472279.db2.gz	JWTKSCHAADZOGC-SJCJKPOMSA-N	-3	3	509.584	0.945	40	0		KCABHL
COc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](CN[C@@H](C)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1	ZINC000004706547	552472349	/nfs/dbraw/zinc/47/23/49/552472349.db2.gz	JWTKSCHAADZOGC-PXAZEXFGSA-N	-3	3	509.584	0.945	40	0		KCABHL
COc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](CN[C@H](C)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1	ZINC000004706549	552472292	/nfs/dbraw/zinc/47/22/92/552472292.db2.gz	JWTKSCHAADZOGC-YVEFUNNKSA-N	-3	3	509.584	0.945	40	0		KCABHL
COc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](CN[C@@H](C)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1	ZINC000004706550	552472300	/nfs/dbraw/zinc/47/23/00/552472300.db2.gz	JWTKSCHAADZOGC-SJKOYZFVSA-N	-3	3	509.584	0.945	40	0		KCABHL
O=C([O-])c1n[nH]c(-c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2[O-])c1-c1ccc2c(c1)OCCO2	ZINC000008740130	553131888	/nfs/dbraw/zinc/13/18/88/553131888.db2.gz	JTLPUINSVFNPLS-ICCZHHMUSA-N	-2	3	516.459	0.097	40	0		KCABHL
O=C([O-])c1n[nH]c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2[O-])c1-c1ccc2c(c1)OCCO2	ZINC000008740131	553131880	/nfs/dbraw/zinc/13/18/80/553131880.db2.gz	JTLPUINSVFNPLS-ORYGHMQNSA-N	-2	3	516.459	0.097	40	0		KCABHL
O=C([O-])c1n[nH]c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2[O-])c1-c1ccc2c(c1)OCCO2	ZINC000008740253	553132193	/nfs/dbraw/zinc/13/21/93/553132193.db2.gz	JTLPUINSVFNPLS-ZVDSAJDTSA-N	-2	3	516.459	0.097	40	0		KCABHL
O=C([O-])c1n[nH]c(-c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2[O-])c1-c1ccc2c(c1)OCCO2	ZINC000008740254	553132189	/nfs/dbraw/zinc/13/21/89/553132189.db2.gz	JTLPUINSVFNPLS-UDFDYKEWSA-N	-2	3	516.459	0.097	40	0		KCABHL
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc([O-])cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000015060719	553527051	/nfs/dbraw/zinc/52/70/51/553527051.db2.gz	MTXMHWSVSZKYBT-ASDZUOGYSA-N	-2	3	502.428	0.370	40	0	endogenous,in-man	KCABHL
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)CSCC(=O)[O-]	ZINC000067902108	291677917	/nfs/dbraw/zinc/67/79/17/291677917.db2.gz	CSVHYZBENZWCBX-DBVUQKKJSA-N	-2	3	607.736	0.898	40	0	biogenic,in-vitro	KCABHL
COc1cc2cc(Oc3ccc(CCC(=O)[O-])c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(=O)oc2cc1[O-]	ZINC000067912379	1066284388	/nfs/dbraw/zinc/28/43/88/1066284388.db2.gz	CPHIOZHXKHHAQO-FGBFUVBKSA-N	-2	3	534.470	0.495	40	0	biogenic,in-vitro	KCABHL
O=C([O-])CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)cc(-c4ccc([O-])cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000076945494	553654411	/nfs/dbraw/zinc/65/44/11/553654411.db2.gz	UQNSTSYLXZNHSJ-FBHBTBFLSA-N	-2	3	502.428	0.370	40	0	in-vitro	KCABHL
O=C([O-])CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(=O)c3c([O-])c(-c4ccc(O)cc4)coc2-3)[C@H](O)[C@H](O)[C@H]1O	ZINC000076945500	553654455	/nfs/dbraw/zinc/65/44/55/553654455.db2.gz	PELWZARZGNQRCH-XDUMEFLMSA-N	-2	3	518.427	0.076	40	0	in-vitro	KCABHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000085548836	553683707	/nfs/dbraw/zinc/68/37/07/553683707.db2.gz	ZQOILFFBJUNGRA-NMVUUJPQSA-N	-2	3	716.833	0.350	40	0		KCABHL
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc(=O)c3c([O-])c(-c4ccc(O)cc4)coc2-3)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000100055391	554196182	/nfs/dbraw/zinc/19/61/82/554196182.db2.gz	PELWZARZGNQRCH-ZRYVYJFNSA-N	-2	3	518.427	0.076	40	0	in-vitro	KCABHL
COC(=O)c1cc(NC(=O)c2cc(C3(O)C(=O)[N-]C(=O)NC3=O)c3ccccc3c2[O-])cc(C(=O)OC)c1	ZINC000100998494	554551550	/nfs/dbraw/zinc/55/15/50/554551550.db2.gz	SQIHZOCTNKHVLF-UHFFFAOYSA-N	-2	3	521.438	0.925	40	0		KCABHL
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(Cl)cc1P(=O)([O-])[O-]	ZINC000137971650	571450802	/nfs/dbraw/zinc/45/08/02/571450802.db2.gz	WVGUEUFVBQLGOA-XDJHFCHBSA-N	-5	3	538.836	0.988	40	0		KCABHL
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000142040520	571456076	/nfs/dbraw/zinc/45/60/76/571456076.db2.gz	RALAXQOLLAQGTI-IRGGMKSGSA-N	-2	3	637.734	0.850	40	0		KCABHL
O=C([O-])c1n[nH]c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2[O-])c1-c1ccc2c(c1)OCCO2	ZINC000217366082	571601278	/nfs/dbraw/zinc/60/12/78/571601278.db2.gz	JTLPUINSVFNPLS-XQKZCQIMSA-N	-2	3	516.459	0.097	40	0		KCABHL
COc1cc(-c2oc3cc(O[C@H]4O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c([O-])c2OC)ccc1O	ZINC000253532516	1066283037	/nfs/dbraw/zinc/28/30/37/1066283037.db2.gz	IHGAMZBDEOTTEW-ACJCWMFTSA-N	-2	3	506.416	0.159	40	0	biogenic,in-vitro	KCABHL
COc1cc(-c2oc3cc(O[C@@H]4O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]4O)cc(=O)c-3c([O-])c2OC)ccc1O	ZINC000253532517	1066283092	/nfs/dbraw/zinc/28/30/92/1066283092.db2.gz	IHGAMZBDEOTTEW-YAZLOMEPSA-N	-2	3	506.416	0.159	40	0	biogenic,in-vitro	KCABHL
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)cc(-c4ccc([O-])cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257808862	572322598	/nfs/dbraw/zinc/32/25/98/572322598.db2.gz	UQNSTSYLXZNHSJ-REXJZNOJSA-N	-2	3	502.428	0.370	40	0	in-vitro	KCABHL
CN(CCOCCOCCOCCOCCC(=O)[O-])CCOCCOCCOCCOCCC(=O)[O-]	ZINC000258830462	572322565	/nfs/dbraw/zinc/32/25/65/572322565.db2.gz	GVLKSZBFWWZTQF-UHFFFAOYSA-N	-2	3	527.608	0.000	40	0		KCABHL
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cc(Br)c(=O)[n-]c1=O)CO2	ZINC000585285530	1066205456	/nfs/dbraw/zinc/20/54/56/1066205456.db2.gz	KICAJBLWCFIFOK-BXTJHSDWSA-N	-2	3	545.387	0.155	40	0		KCABHL