smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)[C@H]1CCCOC1	ZINC001475185852	1069388951	/nfs/dbraw/zinc/38/89/51/1069388951.db2.gz	REXOGUOSNWBGLQ-IINYFYTJSA-N	-1	3	451.295	1.994	20	5		JDBDHM
Cc1cc(Cl)ccc1S(=O)(=O)NCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F	ZINC001475277576	1069422592	/nfs/dbraw/zinc/42/25/92/1069422592.db2.gz	WZOHECIKOQPMSF-UHFFFAOYSA-N	-1	3	451.885	1.953	20	5		JDBDHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCS(=O)(=O)CC(F)(F)F)c(Br)c1	ZINC001475469181	1069473510	/nfs/dbraw/zinc/47/35/10/1069473510.db2.gz	UULUJUJBAYFFAL-UHFFFAOYSA-N	-1	3	455.230	1.613	20	5		JDBDHM
COC(=O)[C@@H](CCC1OCCO1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br	ZINC001475598534	1069502393	/nfs/dbraw/zinc/50/23/93/1069502393.db2.gz	BTERNEUJPMRJAC-LLVKDONJSA-N	-1	3	453.267	1.330	20	5		JDBDHM
Cc1cc(S(=O)(=O)[N-]Cc2nn(C)cc2I)c(F)cc1[N+](=O)[O-]	ZINC001475307407	1069437173	/nfs/dbraw/zinc/43/71/73/1069437173.db2.gz	BIQAYYAKDMRFQP-UHFFFAOYSA-N	-1	3	454.221	1.859	20	5		JDBDHM
O=[N+]([O-])c1ccccc1CCS(=O)(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)s1	ZINC001475121378	1069366279	/nfs/dbraw/zinc/36/62/79/1069366279.db2.gz	BPXXJBRQSKVSDP-UHFFFAOYSA-N	-1	3	453.951	1.750	20	5		JDBDHM
CCOC(=O)[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)[C@@H]1CCCOC1	ZINC001475185854	1069388726	/nfs/dbraw/zinc/38/87/26/1069388726.db2.gz	REXOGUOSNWBGLQ-QMTHXVAHSA-N	-1	3	451.295	1.994	20	5		JDBDHM
O=C(N[C@@H]1CCN(c2cc(=O)[n-]cn2)C1)c1ccc([N+](=O)[O-])cc1I	ZINC001472252690	1068977848	/nfs/dbraw/zinc/97/78/48/1068977848.db2.gz	AKBPDJWPDXEJNX-SECBINFHSA-N	-1	3	455.212	1.704	20	5		JDBDHM
Cc1ccc([N-]S(=O)(=O)c2ccc(N(C)CCNS(C)(=O)=O)c([N+](=O)[O-])c2)c(C)c1	ZINC001472690587	1069043970	/nfs/dbraw/zinc/04/39/70/1069043970.db2.gz	CUIDNHHYAVIGRL-UHFFFAOYSA-N	-1	3	456.546	1.998	20	5		JDBDHM
CCS(=O)(=O)N1CCC(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1	ZINC001475181820	1069386842	/nfs/dbraw/zinc/38/68/42/1069386842.db2.gz	FQZJQSSBZOZKOE-UHFFFAOYSA-N	-1	3	459.468	1.954	20	5		JDBDHM
O=C(N[C@H]1CCN(c2cc(=O)[n-]cn2)C1)c1ccc([N+](=O)[O-])cc1I	ZINC001472252696	1068977619	/nfs/dbraw/zinc/97/76/19/1068977619.db2.gz	AKBPDJWPDXEJNX-VIFPVBQESA-N	-1	3	455.212	1.704	20	5		JDBDHM
CN1CCN(CCCC[N-]S(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])CC1	ZINC001474822407	1069272422	/nfs/dbraw/zinc/27/24/22/1069272422.db2.gz	CVCZEXWYVBZGBO-UHFFFAOYSA-N	-1	3	453.334	1.802	20	5		JDBDHM
CCOC(=O)[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)[C@@H]1CCCOC1	ZINC001475185857	1069388489	/nfs/dbraw/zinc/38/84/89/1069388489.db2.gz	REXOGUOSNWBGLQ-YGRLFVJLSA-N	-1	3	451.295	1.994	20	5		JDBDHM
COC(=O)[C@H](CCC1OCCO1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br	ZINC001475598536	1069502174	/nfs/dbraw/zinc/50/21/74/1069502174.db2.gz	BTERNEUJPMRJAC-NSHDSACASA-N	-1	3	453.267	1.330	20	5		JDBDHM
O=C(OCc1ccccc1)[C@@H](O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br	ZINC001475613938	1069506157	/nfs/dbraw/zinc/50/61/57/1069506157.db2.gz	BPNWHBKAMAGCBL-AWEZNQCLSA-N	-1	3	459.274	1.740	20	5		JDBDHM
Cc1c(Br)cc(S(=O)(=O)N[C@@H]2CCN(c3cc(=O)[n-]cn3)C2)cc1[N+](=O)[O-]	ZINC001464744229	1067645831	/nfs/dbraw/zinc/64/58/31/1067645831.db2.gz	XJGSVKHZKHSFHB-SNVBAGLBSA-N	-1	3	458.294	1.719	20	5		JDBDHM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)N(C)CCN(C)CCO	ZINC001470564758	1068782865	/nfs/dbraw/zinc/78/28/65/1068782865.db2.gz	HGKVZQFZOBICKW-UHFFFAOYSA-N	-1	3	450.517	1.700	20	5		JDBDHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CCNS(=O)(=O)c2ccccc2)c(C(F)(F)F)c1	ZINC001474899333	1069300559	/nfs/dbraw/zinc/30/05/59/1069300559.db2.gz	MSIYSJFJODCOAK-UHFFFAOYSA-N	-1	3	453.420	1.870	20	5		JDBDHM
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)cc1F	ZINC001475227744	1069402221	/nfs/dbraw/zinc/40/22/21/1069402221.db2.gz	WCQOLBOIPVNOET-UHFFFAOYSA-N	-1	3	451.885	1.953	20	5		JDBDHM
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1	ZINC001475303060	1069435423	/nfs/dbraw/zinc/43/54/23/1069435423.db2.gz	RGRZSZDUFJFSGZ-VXGBXAGGSA-N	-1	3	455.411	1.872	20	5		JDBDHM
Cc1c(Br)cc(S(=O)(=O)N[C@H]2CCN(c3cc(=O)[n-]cn3)C2)cc1[N+](=O)[O-]	ZINC001464744218	1067645940	/nfs/dbraw/zinc/64/59/40/1067645940.db2.gz	XJGSVKHZKHSFHB-JTQLQIEISA-N	-1	3	458.294	1.719	20	5		JDBDHM
CCOC(=O)[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)[C@H]1CCCOC1	ZINC001475185849	1069388419	/nfs/dbraw/zinc/38/84/19/1069388419.db2.gz	REXOGUOSNWBGLQ-HZMBPMFUSA-N	-1	3	451.295	1.994	20	5		JDBDHM