smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1cccc(Cl)c1C#N	ZINC000126600751	531020578	/nfs/dbraw/zinc/02/05/78/531020578.db2.gz	OEIDYQWNCJSSRD-LBPRGKRZSA-N	-1	3	381.845	1.763	10	30		GDEEHM
[O-]c1ccc(Br)cc1/C=N/NC(=S)NCCN1CCOCC1	ZINC000025354794	526340993	/nfs/dbraw/zinc/34/09/93/526340993.db2.gz	RQMIJYXROUPRPK-LICLKQGHSA-N	-1	3	387.303	1.285	10	30		GDEEHM
N#Cc1cnc([N-]c2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)nc1	ZINC000669685256	570386880	/nfs/dbraw/zinc/38/68/80/570386880.db2.gz	IRKMMMYSHQFOJG-LLVKDONJSA-N	-1	3	379.346	1.906	10	30		GDEEHM
CNC(=O)[C@H]1CC(=O)[N-]/C(=N\N=C(\C)CCc2ccc3c(c2)OCO3)S1	ZINC000006562204	524110332	/nfs/dbraw/zinc/11/03/32/524110332.db2.gz	DODYAOYRAVUVBE-IPZKOZABSA-N	-1	3	376.438	1.448	10	30		GDEEHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc2c(c1)OCO2	ZINC000057531414	518971999	/nfs/dbraw/zinc/97/19/99/518971999.db2.gz	LEILBFIRWLCUSC-AWEZNQCLSA-N	-1	3	383.360	1.353	10	30		GDEEHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc2c(c1)OCO2	ZINC000057531415	518972260	/nfs/dbraw/zinc/97/22/60/518972260.db2.gz	LEILBFIRWLCUSC-CQSZACIVSA-N	-1	3	383.360	1.353	10	30		GDEEHM
COCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000180149799	530759539	/nfs/dbraw/zinc/75/95/39/530759539.db2.gz	KRDCUEWZIIWYKN-GFCCVEGCSA-N	-1	3	381.845	1.763	10	30		GDEEHM
Cc1cc(N2CCC[C@H]([N-]S(=O)(=O)Cc3cccc(C#N)c3)C2=O)n(C)n1	ZINC000174041790	525070531	/nfs/dbraw/zinc/07/05/31/525070531.db2.gz	OJRGABCEBGNRQN-INIZCTEOSA-N	-1	3	387.465	1.215	10	30		GDEEHM
COCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000185195176	530837631	/nfs/dbraw/zinc/83/76/31/530837631.db2.gz	QGLBDKJUVDPTLK-GFCCVEGCSA-N	-1	3	381.845	1.763	10	30		GDEEHM
COCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1ccc(Cl)cc1C#N	ZINC000126600563	531020890	/nfs/dbraw/zinc/02/08/90/531020890.db2.gz	YPCHYSNGXOIBSW-GFCCVEGCSA-N	-1	3	381.845	1.763	10	30		GDEEHM
COCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000185195151	530837901	/nfs/dbraw/zinc/83/79/01/530837901.db2.gz	QGLBDKJUVDPTLK-LBPRGKRZSA-N	-1	3	381.845	1.763	10	30		GDEEHM
CC[C@H](C#N)[N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br	ZINC000160806012	530554983	/nfs/dbraw/zinc/55/49/83/530554983.db2.gz	RYHVEZDGVCGTHH-MRVPVSSYSA-N	-1	3	381.273	1.433	10	30		GDEEHM
COCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1ccc(Cl)cc1C#N	ZINC000126600324	531020629	/nfs/dbraw/zinc/02/06/29/531020629.db2.gz	YPCHYSNGXOIBSW-LBPRGKRZSA-N	-1	3	381.845	1.763	10	30		GDEEHM
O=C(CS(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N[O-]	ZINC000090741789	209238436	/nfs/dbraw/zinc/23/84/36/209238436.db2.gz	FJQMWIKFOLNIBM-UHFFFAOYSA-N	-1	3	389.477	1.229	10	30		GDEEHM
CC[C@H](C#N)[N-]S(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C	ZINC000160838109	530555053	/nfs/dbraw/zinc/55/50/53/530555053.db2.gz	WZOIIFHPXCHSOK-MRVPVSSYSA-N	-1	3	387.259	1.220	10	30		GDEEHM
CNC(=O)[C@@H]1CC(=O)[N-]/C(=N\N=C(\C)CCc2ccc3c(c2)OCO3)S1	ZINC000006562208	524081428	/nfs/dbraw/zinc/08/14/28/524081428.db2.gz	DODYAOYRAVUVBE-FHOUHHFSSA-N	-1	3	376.438	1.448	10	30		GDEEHM
Cc1ccc(OCCCNC(=O)Cn2cc(C[C@@H]3NC(=O)[N-]C3=O)nn2)cc1	ZINC000328612090	570556985	/nfs/dbraw/zinc/55/69/85/570556985.db2.gz	NXKQRPVEKSALNY-HNNXBMFYSA-N	-1	3	386.412	1.807	10	30		GDEEHM
CSC1(CNC(=O)[C@H](C)[N-]S(=O)(=O)c2c(C)noc2C)CCOCC1	ZINC000329615507	532106618	/nfs/dbraw/zinc/10/66/18/532106618.db2.gz	PMUVIKZEDDRIAP-NSHDSACASA-N	-1	3	391.515	1.827	10	30		GDEEHM
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCNCCOCCO	ZINC000071973580	211066612	/nfs/dbraw/zinc/06/66/12/211066612.db2.gz	ISMYIHIDJBEAOV-UHFFFAOYSA-N	-1	3	390.481	1.195	10	30		GDEEHM
COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](C(=O)N[O-])C(C)C)cc1	ZINC000006706652	212148465	/nfs/dbraw/zinc/14/84/65/212148465.db2.gz	BSIZUMJRKYHEBR-KRWDZBQOSA-N	-1	3	393.465	1.811	10	30		GDEEHM
COCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1cccc(Cl)c1C#N	ZINC000126601009	531020512	/nfs/dbraw/zinc/02/05/12/531020512.db2.gz	OEIDYQWNCJSSRD-GFCCVEGCSA-N	-1	3	381.845	1.763	10	30		GDEEHM
C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCC[C@H]1C(F)(F)F	ZINC000913022121	660064013	/nfs/dbraw/zinc/06/40/13/660064013.db2.gz	JLOKKUWGNPXPNX-CABZTGNLSA-N	-1	3	375.372	1.667	10	30		GDEEHM
C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H]1C(F)(F)F	ZINC000913022122	660064061	/nfs/dbraw/zinc/06/40/61/660064061.db2.gz	JLOKKUWGNPXPNX-JOYOIKCWSA-N	-1	3	375.372	1.667	10	30		GDEEHM
COCc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000180149779	530759545	/nfs/dbraw/zinc/75/95/45/530759545.db2.gz	KRDCUEWZIIWYKN-LBPRGKRZSA-N	-1	3	381.845	1.763	10	30		GDEEHM
Cc1ccc(OCCCNC(=O)Cn2cc(C[C@H]3NC(=O)[N-]C3=O)nn2)cc1	ZINC000328612092	570557203	/nfs/dbraw/zinc/55/72/03/570557203.db2.gz	NXKQRPVEKSALNY-OAHLLOKOSA-N	-1	3	386.412	1.807	10	30		GDEEHM