smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)c1nc2n(n1)C[C@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)CC2	ZINC000184809098	532334848	/nfs/dbraw/zinc/33/48/48/532334848.db2.gz	JWBFFKNBTFKIFQ-GFCCVEGCSA-N	-1	3	379.873	2.220	10	30		GEEEHM
CN(C)c1ccc(C=[NH+][N-]c2nnc(SCC(=O)NC(C)(C)C)[n-]2)cc1	ZINC000005901127	522134620	/nfs/dbraw/zinc/13/46/20/522134620.db2.gz	GQEIWJKQVDMOTN-VCHYOVAHSA-N	-1	3	375.502	2.324	10	30		GEEEHM
COC(=O)c1cc(S(=O)(=O)[N-][C@H](C)C#N)c(Br)cc1Cl	ZINC000160637650	644204304	/nfs/dbraw/zinc/20/43/04/644204304.db2.gz	LNEQCBMFUAQHFF-ZCFIWIBFSA-N	-1	3	381.635	2.079	10	30		GEEEHM
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1[O-]	ZINC000005091996	204111001	/nfs/dbraw/zinc/11/10/01/204111001.db2.gz	POKZOMZXZUKMTB-YUAGWOBUSA-N	-1	3	377.194	2.001	10	30		GEEEHM
Cc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155313624	531673940	/nfs/dbraw/zinc/67/39/40/531673940.db2.gz	FBSYEKVSTGXBCX-ZDUSSCGKSA-N	-1	3	396.270	2.034	10	30		GEEEHM
CC(C)c1nnc2n1C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)CC2	ZINC000180343121	532267631	/nfs/dbraw/zinc/26/76/31/532267631.db2.gz	MKSFFTAWJPZFHH-LBPRGKRZSA-N	-1	3	379.873	2.220	10	30		GEEEHM
CCO[C@@H]1C[C@H]([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)C12CCOCC2	ZINC000185930310	532339168	/nfs/dbraw/zinc/33/91/68/532339168.db2.gz	MJEQXWIOZLIVHZ-JKSUJKDBSA-N	-1	3	384.885	2.464	10	30		GEEEHM
CC(C)c1nc2n(n1)C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)CC2	ZINC000183674414	532327527	/nfs/dbraw/zinc/32/75/27/532327527.db2.gz	UFVPQETXOHJSMY-GFCCVEGCSA-N	-1	3	379.873	2.220	10	30		GEEEHM
CCO[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)C12CCOCC2	ZINC000185930350	532339219	/nfs/dbraw/zinc/33/92/19/532339219.db2.gz	MJEQXWIOZLIVHZ-HZPDHXFCSA-N	-1	3	384.885	2.464	10	30		GEEEHM
Cc1csc([C@H]2CN(C(=O)NCc3nc(C(F)(F)F)n[n-]3)CCO2)n1	ZINC000328723407	647311995	/nfs/dbraw/zinc/31/19/95/647311995.db2.gz	YAFKPAWTQRFYBO-MRVPVSSYSA-N	-1	3	376.364	2.076	10	30		GEEEHM
CCO[C@H]1C[C@H]([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)C12CCOCC2	ZINC000185930330	532339227	/nfs/dbraw/zinc/33/92/27/532339227.db2.gz	MJEQXWIOZLIVHZ-HOTGVXAUSA-N	-1	3	384.885	2.464	10	30		GEEEHM
CC(C)c1nnc2n1C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)CC2	ZINC000180343105	532267809	/nfs/dbraw/zinc/26/78/09/532267809.db2.gz	MKSFFTAWJPZFHH-GFCCVEGCSA-N	-1	3	379.873	2.220	10	30		GEEEHM
CCN[C@](C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[O-]	ZINC000026647765	207317696	/nfs/dbraw/zinc/31/76/96/207317696.db2.gz	IYMQHQXCXLDREF-GOSISDBHSA-N	-1	3	378.450	2.126	10	30		GEEEHM
Cc1csc([C@@H]2CN(C(=O)NCc3nc(C(F)(F)F)n[n-]3)CCO2)n1	ZINC000328723408	647312120	/nfs/dbraw/zinc/31/21/20/647312120.db2.gz	YAFKPAWTQRFYBO-QMMMGPOBSA-N	-1	3	376.364	2.076	10	30		GEEEHM
COc1ccc(C=[NH+][N-]c2nnc(SCC(=O)NC(C)(C)C)[n-]2)cc1OC	ZINC000005901123	523449669	/nfs/dbraw/zinc/44/96/69/523449669.db2.gz	DUTVXBQKBCYABT-GIJQJNRQSA-N	-1	3	392.485	2.275	10	30		GEEEHM
COc1ccc(C=NNc2nnc(SCC(=O)NC(C)(C)C)[n-]2)cc1OC	ZINC000005901123	523449674	/nfs/dbraw/zinc/44/96/74/523449674.db2.gz	DUTVXBQKBCYABT-GIJQJNRQSA-N	-1	3	392.485	2.275	10	30		GEEEHM
CCOC(=O)c1ccc(S(=O)(=O)[N-][C@@H](C#N)CC)c(Br)c1	ZINC000160876188	531819112	/nfs/dbraw/zinc/81/91/12/531819112.db2.gz	UNHXVYGWUAWLDB-SNVBAGLBSA-N	-1	3	375.244	2.206	10	30		GEEEHM
O=C(N[O-])C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCC1	ZINC000027079956	207322150	/nfs/dbraw/zinc/32/21/50/207322150.db2.gz	SHSBTGZNXOPCNV-UHFFFAOYSA-N	-1	3	380.397	2.324	10	30		GEEEHM
CC[C@@H](C#N)NC(=O)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl	ZINC000179247011	532226100	/nfs/dbraw/zinc/22/61/00/532226100.db2.gz	WWQANLJLTQYFCB-QMMMGPOBSA-N	-1	3	376.265	2.466	10	30		GEEEHM
COCC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c([O-])c1O	ZINC000012659694	522832127	/nfs/dbraw/zinc/83/21/27/522832127.db2.gz	TVUAJMUUHUHLEM-PZFQXLDKSA-N	-1	3	375.406	2.356	10	30		GEEEHM
CC(C)c1nc2n(n1)C[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)CC2	ZINC000157809804	531755210	/nfs/dbraw/zinc/75/52/10/531755210.db2.gz	HJVBYZLTTHUHNH-LLVKDONJSA-N	-1	3	379.873	2.220	10	30		GEEEHM
Cc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155313735	531674892	/nfs/dbraw/zinc/67/48/92/531674892.db2.gz	FBSYEKVSTGXBCX-CYBMUJFWSA-N	-1	3	396.270	2.034	10	30		GEEEHM
CC(C)c1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)CC2	ZINC000184809122	532334974	/nfs/dbraw/zinc/33/49/74/532334974.db2.gz	JWBFFKNBTFKIFQ-LBPRGKRZSA-N	-1	3	379.873	2.220	10	30		GEEEHM
COc1ccccc1Nc1nc2nonc2nc1[N-]N=C(C)c1nonc1C	ZINC000059596721	524651156	/nfs/dbraw/zinc/65/11/56/524651156.db2.gz	FKKFAHYFUJCHLN-ZBKNUEDVSA-N	-1	3	381.356	2.293	10	30		GEEEHM
CCO[C@H]1C[C@@H]([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)C12CCOCC2	ZINC000185930375	532339114	/nfs/dbraw/zinc/33/91/14/532339114.db2.gz	MJEQXWIOZLIVHZ-CVEARBPZSA-N	-1	3	384.885	2.464	10	30		GEEEHM
CCn1c2ccc(C)cc2nc1NC(=O)Cn1cc(C[C@H]2NC(=O)[N-]C2=O)nn1	ZINC000328613398	570585220	/nfs/dbraw/zinc/58/52/20/570585220.db2.gz	RXYABFXTNTWZGJ-CYBMUJFWSA-N	-1	3	396.411	2.040	10	30		GEEEHM
N#Cc1c(F)cccc1S(=O)(=O)[N-]C[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1	ZINC000583623037	570801392	/nfs/dbraw/zinc/80/13/92/570801392.db2.gz	MFXVXSHDURJFIK-RISCZKNCSA-N	-1	3	392.412	2.156	10	30		GEEEHM
N#Cc1cccc(NC(=O)N2CCC[C@@H](O)[C@H](NC(=O)c3ccc([O-])cc3)C2)c1	ZINC000015672288	221339271	/nfs/dbraw/zinc/33/92/71/221339271.db2.gz	HYUMZERQBAXQNT-RTBURBONSA-N	-1	3	394.431	2.051	10	30		GEEEHM
CC(C)c1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)CC2	ZINC000157809952	531756250	/nfs/dbraw/zinc/75/62/50/531756250.db2.gz	HJVBYZLTTHUHNH-NSHDSACASA-N	-1	3	379.873	2.220	10	30		GEEEHM
CC(C)c1nc2n(n1)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)CC2	ZINC000157809498	531756609	/nfs/dbraw/zinc/75/66/09/531756609.db2.gz	RMBIYBZKMSMZFU-CYBMUJFWSA-N	-1	3	379.873	2.220	10	30		GEEEHM
O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1[O-]	ZINC000005091992	570428644	/nfs/dbraw/zinc/42/86/44/570428644.db2.gz	POKZOMZXZUKMTB-SAUCPJNHSA-N	-1	3	377.194	2.001	10	30		GEEEHM
CC(C)c1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)CC2	ZINC000157809650	531755548	/nfs/dbraw/zinc/75/55/48/531755548.db2.gz	RMBIYBZKMSMZFU-ZDUSSCGKSA-N	-1	3	379.873	2.220	10	30		GEEEHM
CC(C)c1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)CC2	ZINC000183674431	532327357	/nfs/dbraw/zinc/32/73/57/532327357.db2.gz	UFVPQETXOHJSMY-LBPRGKRZSA-N	-1	3	379.873	2.220	10	30		GEEEHM