smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)[O-])cc3)[n-]c(=O)c2c1C	ZINC000002710622	552160709	/nfs/dbraw/zinc/16/07/09/552160709.db2.gz	QLZSZBOHHYZOSP-UHFFFAOYSA-N	-2	3	510.619	2.475	50	0		KEAAHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cc3c(c(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)c2)OCCO3)cc1	ZINC000003204260	552304350	/nfs/dbraw/zinc/30/43/50/552304350.db2.gz	HBGPAQUCYWOVMU-UHFFFAOYSA-N	-4	3	534.524	2.456	50	0		KEAAHL
CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(NC(=O)CC)C(F)(F)F	ZINC000005729444	552507816	/nfs/dbraw/zinc/50/78/16/552507816.db2.gz	YGQANBCTQPYFME-GOSISDBHSA-N	-2	3	505.475	2.046	50	0		KEAAHL
CCOC(=O)N[C@]([N-]c1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(C(=O)OCC)C(F)(F)F	ZINC000008445383	553054237	/nfs/dbraw/zinc/05/42/37/553054237.db2.gz	AIRYEMADROODMT-GOSISDBHSA-N	-2	3	521.474	2.266	50	0		KEAAHL
CCOC(=O)N[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(C(=O)OCC)C(F)(F)F	ZINC000008445384	553054204	/nfs/dbraw/zinc/05/42/04/553054204.db2.gz	AIRYEMADROODMT-SFHVURJKSA-N	-2	3	521.474	2.266	50	0		KEAAHL
CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)(NC(=O)CC)C(F)(F)F	ZINC000008445386	553054217	/nfs/dbraw/zinc/05/42/17/553054217.db2.gz	YGQANBCTQPYFME-SFHVURJKSA-N	-2	3	505.475	2.046	50	0		KEAAHL
CCOC(=O)[C@@]([N-]c1cc([C@]([O-])(C(=O)OCC)C(F)(F)F)ccc1OC)(NC(C)=O)C(F)(F)F	ZINC000008926471	553191285	/nfs/dbraw/zinc/19/12/85/553191285.db2.gz	HIEPFWWYBZYXTM-IRXDYDNUSA-N	-2	3	504.380	2.378	50	0		KEAAHL
CCOC(=O)[C@]([O-])(c1ccc(OC)c([N-][C@@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F	ZINC000008926472	553191241	/nfs/dbraw/zinc/19/12/41/553191241.db2.gz	HIEPFWWYBZYXTM-SJORKVTESA-N	-2	3	504.380	2.378	50	0		KEAAHL
CCOC(=O)[C@@]([O-])(c1ccc(OC)c([N-][C@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F	ZINC000008926473	553191265	/nfs/dbraw/zinc/19/12/65/553191265.db2.gz	HIEPFWWYBZYXTM-DLBZAZTESA-N	-2	3	504.380	2.378	50	0		KEAAHL
CCOC(=O)[C@]([O-])(c1ccc(OC)c([N-][C@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F	ZINC000008926474	553191236	/nfs/dbraw/zinc/19/12/36/553191236.db2.gz	HIEPFWWYBZYXTM-IAGOWNOFSA-N	-2	3	504.380	2.378	50	0		KEAAHL
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)ccc2OC)cc1	ZINC000012546635	553391630	/nfs/dbraw/zinc/39/16/30/553391630.db2.gz	OQFBGVWPOBGGMW-UHFFFAOYSA-N	-2	3	510.528	2.147	50	0		KEAAHL
Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NCC(=O)[O-])c(=O)oc12	ZINC000012881413	553425714	/nfs/dbraw/zinc/42/57/14/553425714.db2.gz	FBADLCOYTSJECJ-NRFANRHFSA-N	-2	3	505.527	2.458	50	0	biogenic	KEAAHL
O=P([O-])([O-])COc1ccccc1OCCOCCOCCOc1ccccc1OCP(=O)([O-])[O-]	ZINC000022590120	1066205419	/nfs/dbraw/zinc/20/54/19/1066205419.db2.gz	KXXIAGHOJUVALX-UHFFFAOYSA-N	-4	3	522.380	2.206	50	0		KEAAHL
O=C(CCCNS(=O)(=O)c1cccc2nsnc21)Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1	ZINC000033356365	553940930	/nfs/dbraw/zinc/94/09/30/553940930.db2.gz	WWJVPHXPAYZETM-UHFFFAOYSA-N	-2	3	522.586	2.494	50	0		KEAAHL
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000033974798	553980389	/nfs/dbraw/zinc/98/03/89/553980389.db2.gz	WEPXGLCNGPXOQG-UFYCRDLUSA-N	-2	3	529.556	2.434	50	0		KEAAHL
COc1cc(Cc2ccc(NC(=O)CSc3nc(N)cc(=O)[n-]3)c(OC)c2)ccc1NC(=O)CSc1nc(N)cc(=O)[n-]1	ZINC000059211900	554385423	/nfs/dbraw/zinc/38/54/23/554385423.db2.gz	GDGMRNQAONXADS-UHFFFAOYSA-N	-2	3	624.705	2.087	50	0		KEAAHL
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C(=O)[O-])c(C)c4c(=O)[n-]3)cc2)nc(OC)n1	ZINC000059735445	554427304	/nfs/dbraw/zinc/42/73/04/554427304.db2.gz	YYWYJGQNPIQWDE-UHFFFAOYSA-N	-3	3	592.637	2.330	50	0		KEAAHL
CCc1c([O-])cc([O-])c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC	ZINC000068202727	554538519	/nfs/dbraw/zinc/53/85/19/554538519.db2.gz	VFUXSYAXEKYYMB-UHFFFAOYSA-N	-2	3	574.671	2.275	50	0	in-vitro	KEAAHL
CC(=O)Oc1c(O[C@H]2O[C@@H](C(=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc2oc(-c3ccccc3)cc([O-])c-2c1=O	ZINC000070664992	553595496	/nfs/dbraw/zinc/59/54/96/553595496.db2.gz	KXVRUTRUTLGTEP-JOVHSHKASA-N	-2	3	614.512	2.074	50	0	biogenic	KEAAHL
CC(=O)Oc1c(O[C@H]2O[C@@H](C(=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc2oc(-c3ccccc3)cc(=O)c2c1[O-]	ZINC000070664992	553595493	/nfs/dbraw/zinc/59/54/93/553595493.db2.gz	KXVRUTRUTLGTEP-JOVHSHKASA-N	-2	3	614.512	2.074	50	0	biogenic	KEAAHL
Cc1c([O-])ccc2c(C)c(CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)[O-])C(C)C)c(=O)oc12	ZINC000070704988	553624288	/nfs/dbraw/zinc/62/42/88/553624288.db2.gz	PNVZYXYHNDYFGV-OFVILXPXSA-N	-2	3	586.041	2.380	50	0	biogenic	KEAAHL
Cc1c([O-])ccc2c(C)c(CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)[O-])C(C)C)c(=O)oc12	ZINC000070704993	553624274	/nfs/dbraw/zinc/62/42/74/553624274.db2.gz	PNVZYXYHNDYFGV-BWKNWUBXSA-N	-2	3	586.041	2.380	50	0	biogenic	KEAAHL
CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=S)n3Cc2ccco2)cc1	ZINC000100186905	554243048	/nfs/dbraw/zinc/24/30/48/554243048.db2.gz	RYQMKWAJISJOTR-LJQANCHMSA-N	-2	3	543.505	2.194	50	0		KEAAHL
CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=S)n3Cc2ccco2)cc1	ZINC000100186911	554243061	/nfs/dbraw/zinc/24/30/61/554243061.db2.gz	RYQMKWAJISJOTR-IBGZPJMESA-N	-2	3	543.505	2.194	50	0		KEAAHL
Cc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1	ZINC000100868975	554497489	/nfs/dbraw/zinc/49/74/89/554497489.db2.gz	CYBSFFGDRKWIDR-LJQANCHMSA-N	-2	3	514.869	2.176	50	0		KEAAHL
Cc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1	ZINC000100868979	554497585	/nfs/dbraw/zinc/49/75/85/554497585.db2.gz	CYBSFFGDRKWIDR-IBGZPJMESA-N	-2	3	514.869	2.176	50	0		KEAAHL
O=C1Nc2c(c(=O)[n-]c(=O)n2-c2ccc(F)cc2)[C@]1([N-]S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F	ZINC000100868983	554497566	/nfs/dbraw/zinc/49/75/66/554497566.db2.gz	NFBPOUUUPVFMIL-GOSISDBHSA-N	-2	3	518.832	2.007	50	0		KEAAHL
O=C1Nc2c(c(=O)[n-]c(=O)n2-c2ccc(F)cc2)[C@@]1([N-]S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F	ZINC000100868987	554497513	/nfs/dbraw/zinc/49/75/13/554497513.db2.gz	NFBPOUUUPVFMIL-SFHVURJKSA-N	-2	3	518.832	2.007	50	0		KEAAHL
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1	ZINC000100933398	554528227	/nfs/dbraw/zinc/52/82/27/554528227.db2.gz	RXXSSNKKZXOUIU-QFIPXVFZSA-N	-2	3	501.396	2.253	50	0		KEAAHL
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1	ZINC000100933403	554528282	/nfs/dbraw/zinc/52/82/82/554528282.db2.gz	RXXSSNKKZXOUIU-JOCHJYFZSA-N	-2	3	501.396	2.253	50	0		KEAAHL
O=C([N-]N1C(=O)c2ccccc2C1=O)c1cc(C(=O)[N-]N2C(=O)c3ccccc3C2=O)cc(N2C(=O)c3ccccc3C2=O)c1	ZINC000101633347	554812151	/nfs/dbraw/zinc/81/21/51/554812151.db2.gz	LSRDYZQFTAMVIJ-UHFFFAOYSA-N	-2	3	599.515	2.369	50	0		KEAAHL
O=C1[N-]C(=O)C(=CNc2ccc3c(c2)C[C@@]2(C(=O)[N-]C(=O)NC2=O)[C@H]2CN(c4ccccc4)CCN32)C(=O)N1	ZINC000107939350	571421755	/nfs/dbraw/zinc/42/17/55/571421755.db2.gz	AAWADXLRGBNWJG-LJQANCHMSA-N	-2	3	529.513	2.042	50	0		KEAAHL
O=C1[N-]C(=O)C(=CNc2ccc3c(c2)C[C@]2(C(=O)[N-]C(=O)NC2=O)[C@H]2CN(c4ccccc4)CCN32)C(=O)N1	ZINC000107939350	571421753	/nfs/dbraw/zinc/42/17/53/571421753.db2.gz	AAWADXLRGBNWJG-LJQANCHMSA-N	-2	3	529.513	2.042	50	0		KEAAHL
Cc1nc([N-]c2nnc(-c3ccc(-c4nnc([N-]c5nc(C)c(C([O-])=CC(=O)C(N)=O)s5)o4)cc3)o2)sc1C([O-])=CC(=O)C(N)=O	ZINC000150561990	571521164	/nfs/dbraw/zinc/52/11/64/571521164.db2.gz	IFGBDKARLTVIFQ-UHFFFAOYSA-N	-4	3	664.642	2.058	50	0		KEAAHL