smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc(Br)c(Cl)c1Cl	ZINC000408437302	844573384	/nfs/dbraw/zinc/57/33/84/844573384.db2.gz	SMXVGKVEEAFTJG-VXNVDRBHSA-N	-1	1	398.109	3.726	10	30		GHEEMM
N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl	ZINC000061889717	888649981	/nfs/dbraw/zinc/64/99/81/888649981.db2.gz	YPYBHFIMIGGQSM-WRWORJQWSA-N	-1	1	398.109	3.726	10	30		GHEEMM
C=CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(OC)cc3)c2C)C(=O)[N-]C1=S	ZINC000033423877	518831796	/nfs/dbraw/zinc/83/17/96/518831796.db2.gz	VWGYTNSEJWKGOV-PDGQHHTCSA-N	-1	1	395.484	3.756	10	30		GHEEMM
O=C(Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1)N1CC[C@H]2CCC[C@H]21	ZINC000330261076	843071960	/nfs/dbraw/zinc/07/19/60/843071960.db2.gz	TYQDWWSXXMCOAH-DNVCBOLYSA-N	-1	1	385.489	3.907	10	30		GHEEMM
CS(=O)(=O)[N-]c1cc(F)ccc1NC(=O)[C@@H]1C[C@@]12CCOc1ccccc12	ZINC000329131234	849735883	/nfs/dbraw/zinc/73/58/83/849735883.db2.gz	AECHHGSVJQJWNB-IFXJQAMLSA-N	-1	1	390.436	3.526	10	30		GHEEMM
C=CCN(CC(F)(F)F)C(=O)CCn1c(-c2ccc(C)cc2)n[n-]c1=S	ZINC000104339850	874315317	/nfs/dbraw/zinc/31/53/17/874315317.db2.gz	DZYWYWQRIUTAPP-UHFFFAOYSA-N	-1	1	384.427	3.883	10	30		GHEEMM
N#Cc1ccc2c(c1)CO[C@]2(CCC[N-]C(=O)C(F)(F)F)c1ccc(F)cc1	ZINC000022067266	570779427	/nfs/dbraw/zinc/77/94/27/570779427.db2.gz	WAXPNSRROUWKMK-LJQANCHMSA-N	-1	1	392.352	3.930	10	30	in-vitro	GHEEMM
N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc(Br)c(Cl)c1Cl	ZINC000408437299	844573573	/nfs/dbraw/zinc/57/35/73/844573573.db2.gz	SMXVGKVEEAFTJG-APPZFPTMSA-N	-1	1	398.109	3.726	10	30		GHEEMM
O=C(Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1)N1CC[C@@H]2CCC[C@H]21	ZINC000330261077	843071611	/nfs/dbraw/zinc/07/16/11/843071611.db2.gz	TYQDWWSXXMCOAH-HNAYVOBHSA-N	-1	1	385.489	3.907	10	30		GHEEMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=NC1C[C@@H]2CC=C[C@@H]12	ZINC000038387137	527339698	/nfs/dbraw/zinc/33/96/98/527339698.db2.gz	KLANTZAZLUKKIA-XYTZGQQVSA-N	-1	1	398.444	3.760	10	30		GHEEMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=NC1C[C@@H]2CC=C[C@H]12	ZINC000033621597	527339195	/nfs/dbraw/zinc/33/91/95/527339195.db2.gz	KLANTZAZLUKKIA-WPAXKGDPSA-N	-1	1	398.444	3.760	10	30		GHEEMM
COc1ccc(/C(=N/[O-])C2CCN(C(=O)OCc3ccccc3)CC2)c(O)c1	ZINC000103580632	523357546	/nfs/dbraw/zinc/35/75/46/523357546.db2.gz	OMXRTLYHQCREKX-LSDHQDQOSA-N	-1	1	384.432	3.628	10	30	in-vitro	GHEEMM
COc1ccc(/C(=N\[O-])C2CCN(C(=O)OCc3ccccc3)CC2)c(O)c1	ZINC000065743261	523359067	/nfs/dbraw/zinc/35/90/67/523359067.db2.gz	OMXRTLYHQCREKX-XDOYNYLZSA-N	-1	1	384.432	3.628	10	30	in-vitro	GHEEMM
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nccs2)cc1	ZINC000096336088	521238903	/nfs/dbraw/zinc/23/89/03/521238903.db2.gz	ZEJWPVJSUWIQSI-MRXNPFEDSA-N	-1	1	396.424	3.918	10	30		GHEEMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3n[nH]c(C4CC4)n3)cc2)cc1Cl	ZINC000101850214	866100551	/nfs/dbraw/zinc/10/05/51/866100551.db2.gz	KHWPEMGQNDHQBC-UHFFFAOYSA-N	-1	1	399.863	3.675	10	30		GHEEMM
CS(=O)(=O)[N-]c1cc(F)ccc1NC(=O)[C@H]1C[C@@]12CCOc1ccccc12	ZINC000329131233	849734684	/nfs/dbraw/zinc/73/46/84/849734684.db2.gz	AECHHGSVJQJWNB-AUUYWEPGSA-N	-1	1	390.436	3.526	10	30		GHEEMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=NC1C[C@H]2CC=C[C@H]12	ZINC000033621598	527339761	/nfs/dbraw/zinc/33/97/61/527339761.db2.gz	KLANTZAZLUKKIA-NRFJRPOPSA-N	-1	1	398.444	3.760	10	30		GHEEMM
COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccs2)c1	ZINC000102739745	525757704	/nfs/dbraw/zinc/75/77/04/525757704.db2.gz	ZVVBYNJYZRMWAY-FXBHHXAOSA-N	-1	1	396.424	3.679	10	30		GHEEMM
COc1ccc(N=C(CC(=O)c2ccc(Br)cc2)C(=O)[O-])cc1	ZINC000020248871	524376903	/nfs/dbraw/zinc/37/69/03/524376903.db2.gz	KALKKQAJTJXRQU-GDNBJRDFSA-N	-1	1	376.206	3.721	10	30		GHEEMM
CS(=O)(=O)[N-]c1cc(F)ccc1NC(=O)[C@H]1C[C@]12CCOc1ccccc12	ZINC000329131235	849729604	/nfs/dbraw/zinc/72/96/04/849729604.db2.gz	AECHHGSVJQJWNB-KUHUBIRLSA-N	-1	1	390.436	3.526	10	30		GHEEMM
N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl	ZINC000061889716	888649349	/nfs/dbraw/zinc/64/93/49/888649349.db2.gz	YPYBHFIMIGGQSM-HQJQHLMTSA-N	-1	1	398.109	3.726	10	30		GHEEMM
C=CCN1C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C(=O)[N-]C1=S	ZINC000001202279	209168067	/nfs/dbraw/zinc/16/80/67/209168067.db2.gz	NONVXVUKTCSOGG-XNTDXEJSSA-N	-1	1	397.412	3.816	10	30		GHEEMM
N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl	ZINC000061889715	843016807	/nfs/dbraw/zinc/01/68/07/843016807.db2.gz	YPYBHFIMIGGQSM-RDDDGLTNSA-N	-1	1	398.109	3.726	10	30		GHEEMM
N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl	ZINC000061889718	888651976	/nfs/dbraw/zinc/65/19/76/888651976.db2.gz	YPYBHFIMIGGQSM-CPCISQLKSA-N	-1	1	398.109	3.726	10	30		GHEEMM
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nccs2)cc1	ZINC000096336089	521269335	/nfs/dbraw/zinc/26/93/35/521269335.db2.gz	ZEJWPVJSUWIQSI-INIZCTEOSA-N	-1	1	396.424	3.918	10	30		GHEEMM
N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc(Br)c(Cl)c1Cl	ZINC000408437301	844573144	/nfs/dbraw/zinc/57/31/44/844573144.db2.gz	SMXVGKVEEAFTJG-IONNQARKSA-N	-1	1	398.109	3.726	10	30		GHEEMM
N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc(Br)c(Cl)c1Cl	ZINC000408437300	844573479	/nfs/dbraw/zinc/57/34/79/844573479.db2.gz	SMXVGKVEEAFTJG-CBAPKCEASA-N	-1	1	398.109	3.726	10	30		GHEEMM
COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccs2)c1	ZINC000102739748	525758472	/nfs/dbraw/zinc/75/84/72/525758472.db2.gz	ZVVBYNJYZRMWAY-HMNTXPNISA-N	-1	1	396.424	3.679	10	30		GHEEMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=NC1C[C@H]2CC=C[C@@H]12	ZINC000038387134	527339842	/nfs/dbraw/zinc/33/98/42/527339842.db2.gz	KLANTZAZLUKKIA-QGMLAMFLSA-N	-1	1	398.444	3.760	10	30		GHEEMM
Clc1ccc(Cn2cc(CN=Nc3nn[n-]n3)c3ccccc32)c(Cl)c1	ZINC000033676172	526954346	/nfs/dbraw/zinc/95/43/46/526954346.db2.gz	OHEUOIGEXRYWIW-DNTJNYDQSA-N	-1	1	386.246	3.956	10	30		GHEEMM
O=C(Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1)N1CC[C@H]2CCC[C@@H]21	ZINC000330261075	843071806	/nfs/dbraw/zinc/07/18/06/843071806.db2.gz	TYQDWWSXXMCOAH-BEFAXECRSA-N	-1	1	385.489	3.907	10	30		GHEEMM
O=C(CCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[n-]1)NO	ZINC000140782936	570947247	/nfs/dbraw/zinc/94/72/47/570947247.db2.gz	AOFVDNFTELWRHV-UHFFFAOYSA-N	-1	1	395.484	3.872	10	30		GHEEMM