smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(Cl)c(S(=O)(=O)[N-]C[C@@H](C)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000176666965	530687968	/nfs/dbraw/zinc/68/79/68/530687968.db2.gz	ZEVXKEWFLQIFQL-LLVKDONJSA-N	-1	3	377.850	1.556	10	5		GDBEHM
CCc1nc2n(n1)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])CC2	ZINC000114874468	530897859	/nfs/dbraw/zinc/89/78/59/530897859.db2.gz	NRTUJYQVGJFYDP-SNVBAGLBSA-N	-1	3	385.833	1.695	10	5		GDBEHM
Cc1cc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CN(C3CC3)CCO2)cc1[N+](=O)[O-]	ZINC000176719679	530689596	/nfs/dbraw/zinc/68/95/96/530689596.db2.gz	WKIBXQUTBFUIHW-GFCCVEGCSA-N	-1	3	389.861	1.698	10	5		GDBEHM
Cc1c(F)cc(S(=O)(=O)[N-]CC(C)(C)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000132697616	531083594	/nfs/dbraw/zinc/08/35/94/531083594.db2.gz	LAROXZMCUFOWCW-UHFFFAOYSA-N	-1	3	375.422	1.431	10	5		GDBEHM
CCOC([O-])=NC(=O)COC(=O)c1ccc(Sc2nc[nH]n2)c([N+](=O)[O-])c1	ZINC000012733366	570977219	/nfs/dbraw/zinc/97/72/19/570977219.db2.gz	GBKXUTIJFNRQEC-UHFFFAOYSA-N	-1	3	395.353	1.294	10	5		GDBEHM
CCOC(=O)[N-]C(=O)COC(=O)c1ccc(Sc2nc[nH]n2)c([N+](=O)[O-])c1	ZINC000012733366	570977222	/nfs/dbraw/zinc/97/72/22/570977222.db2.gz	GBKXUTIJFNRQEC-UHFFFAOYSA-N	-1	3	395.353	1.294	10	5		GDBEHM
Cc1c(F)cc(S(=O)(=O)[N-]CCN2CCOCC2(C)C)cc1[N+](=O)[O-]	ZINC000184386175	530827443	/nfs/dbraw/zinc/82/74/43/530827443.db2.gz	RZGITBMDPCUBIK-UHFFFAOYSA-N	-1	3	375.422	1.431	10	5		GDBEHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCCC[C@H]2O)cc1Br	ZINC000158480095	530533284	/nfs/dbraw/zinc/53/32/84/530533284.db2.gz	PZPJLMZCTWYFIJ-CMPLNLGQSA-N	-1	3	379.232	1.939	10	5		GDBEHM
CNC(=O)[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)C(C)C	ZINC000179038580	530734282	/nfs/dbraw/zinc/73/42/82/530734282.db2.gz	IODMHGXCKJKJLB-LLVKDONJSA-N	-1	3	383.348	1.663	10	5		GDBEHM
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]C[C@H](C)N2CCOCC2)c1	ZINC000182525766	530800869	/nfs/dbraw/zinc/80/08/69/530800869.db2.gz	DLZXGNYQUGHIAG-NSHDSACASA-N	-1	3	377.850	1.556	10	5		GDBEHM
Cc1cnn(CC[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1	ZINC000173168963	644888979	/nfs/dbraw/zinc/88/89/79/644888979.db2.gz	PBEBAFFOJAQTCY-UHFFFAOYSA-N	-1	3	389.231	1.841	10	5		GDBEHM
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]C[C@H](O)CN2CCCCC2)c1	ZINC000183682367	530819011	/nfs/dbraw/zinc/81/90/11/530819011.db2.gz	GVQXFGHKLJUAFT-LBPRGKRZSA-N	-1	3	391.877	1.682	10	5		GDBEHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@@H]2CN(C3CC3)CCO2)c(Cl)c1	ZINC000123663688	530985956	/nfs/dbraw/zinc/98/59/56/530985956.db2.gz	QJJOFHDOQUTRMA-GFCCVEGCSA-N	-1	3	375.834	1.390	10	5		GDBEHM
Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)[N-]n1c(C)nc2ccccc2c1=O	ZINC000005205900	570507714	/nfs/dbraw/zinc/50/77/14/570507714.db2.gz	BSRUGBZYVVEFAF-UHFFFAOYSA-N	-1	3	376.760	1.542	10	5		GDBEHM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]C[C@H]1CN(C2CC2)CCO1	ZINC000123617965	530985428	/nfs/dbraw/zinc/98/54/28/530985428.db2.gz	GQBNMSGJRCKMLM-LBPRGKRZSA-N	-1	3	375.834	1.390	10	5		GDBEHM
Cc1cc(Cl)c(S(=O)(=O)[N-]C[C@H](C)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000176666982	530688687	/nfs/dbraw/zinc/68/86/87/530688687.db2.gz	ZEVXKEWFLQIFQL-NSHDSACASA-N	-1	3	377.850	1.556	10	5		GDBEHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@@H]2CCCC[C@@H]2O)cc1Br	ZINC000158479661	530533635	/nfs/dbraw/zinc/53/36/35/530533635.db2.gz	PZPJLMZCTWYFIJ-PWSUYJOCSA-N	-1	3	379.232	1.939	10	5		GDBEHM
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]C[C@@H](C)N2CCOCC2)c1	ZINC000182525747	530800891	/nfs/dbraw/zinc/80/08/91/530800891.db2.gz	DLZXGNYQUGHIAG-LLVKDONJSA-N	-1	3	377.850	1.556	10	5		GDBEHM
O=[N+]([O-])c1cc(S(=O)(=O)[N-][C@@H]2CCCC[C@@H]2O)ccc1Br	ZINC000158509684	530533225	/nfs/dbraw/zinc/53/32/25/530533225.db2.gz	YNUVWNXVHNINRG-PWSUYJOCSA-N	-1	3	379.232	1.939	10	5		GDBEHM
Cc1c(F)cc(S(=O)(=O)[N-]C[C@@H](C)CN2CCOCC2)cc1[N+](=O)[O-]	ZINC000184828227	530832480	/nfs/dbraw/zinc/83/24/80/530832480.db2.gz	ATUATAYDIPMFRW-LLVKDONJSA-N	-1	3	375.422	1.289	10	5		GDBEHM
CCc1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])CC2	ZINC000114874472	530897483	/nfs/dbraw/zinc/89/74/83/530897483.db2.gz	NRTUJYQVGJFYDP-JTQLQIEISA-N	-1	3	385.833	1.695	10	5		GDBEHM
Cc1cnn(CC[N-]S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1	ZINC000120706671	530945184	/nfs/dbraw/zinc/94/51/84/530945184.db2.gz	KQHUYRCSAOSMJY-UHFFFAOYSA-N	-1	3	389.231	1.841	10	5		GDBEHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@H]2CN(C3CC3)CCO2)c(Cl)c1	ZINC000123663918	530986543	/nfs/dbraw/zinc/98/65/43/530986543.db2.gz	QJJOFHDOQUTRMA-LBPRGKRZSA-N	-1	3	375.834	1.390	10	5		GDBEHM
CN1CCO[C@H](C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1	ZINC000163165719	530573304	/nfs/dbraw/zinc/57/33/04/530573304.db2.gz	QYXRCFUQTSSEDW-SNVBAGLBSA-N	-1	3	383.348	1.223	10	5		GDBEHM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-]C[C@@H]1CN(C2CC2)CCO1	ZINC000123617757	530985812	/nfs/dbraw/zinc/98/58/12/530985812.db2.gz	GQBNMSGJRCKMLM-GFCCVEGCSA-N	-1	3	375.834	1.390	10	5		GDBEHM
O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@@H]2CCCC[C@@H]2O)c1	ZINC000158498420	644835881	/nfs/dbraw/zinc/83/58/81/644835881.db2.gz	WSXWBLMXVYXPNP-MNOVXSKESA-N	-1	3	379.232	1.939	10	5		GDBEHM
CCc1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)CC2	ZINC000114874626	530897836	/nfs/dbraw/zinc/89/78/36/530897836.db2.gz	VPCFXQUQGBNJIN-VIFPVBQESA-N	-1	3	385.833	1.695	10	5		GDBEHM
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]C[C@@H]2CN(C3CC3)CCO2)c1	ZINC000183669977	530819487	/nfs/dbraw/zinc/81/94/87/530819487.db2.gz	JVRVFQJGZFNBNP-GFCCVEGCSA-N	-1	3	389.861	1.698	10	5		GDBEHM
Cc1cc(Cl)c(S(=O)(=O)[N-]C[C@H]2CN(C3CC3)CCO2)cc1[N+](=O)[O-]	ZINC000176719690	530689419	/nfs/dbraw/zinc/68/94/19/530689419.db2.gz	WKIBXQUTBFUIHW-LBPRGKRZSA-N	-1	3	389.861	1.698	10	5		GDBEHM
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]C[C@@H](O)CN2CCCCC2)c1	ZINC000183682382	530819414	/nfs/dbraw/zinc/81/94/14/530819414.db2.gz	GVQXFGHKLJUAFT-GFCCVEGCSA-N	-1	3	391.877	1.682	10	5		GDBEHM
CCc1nc2n(n1)C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)CC2	ZINC000114874624	530897489	/nfs/dbraw/zinc/89/74/89/530897489.db2.gz	VPCFXQUQGBNJIN-SECBINFHSA-N	-1	3	385.833	1.695	10	5		GDBEHM
CN1CCO[C@@H](C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1	ZINC000163165819	530573680	/nfs/dbraw/zinc/57/36/80/530573680.db2.gz	QYXRCFUQTSSEDW-JTQLQIEISA-N	-1	3	383.348	1.223	10	5		GDBEHM
Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)[N-]C[C@H]2CN(C3CC3)CCO2)c1	ZINC000183669997	530819323	/nfs/dbraw/zinc/81/93/23/530819323.db2.gz	JVRVFQJGZFNBNP-LBPRGKRZSA-N	-1	3	389.861	1.698	10	5		GDBEHM
CNC(=O)[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(C)C	ZINC000178928811	644928991	/nfs/dbraw/zinc/92/89/91/644928991.db2.gz	HLGSOCFUTHKKBF-LLVKDONJSA-N	-1	3	394.247	1.406	10	5		GDBEHM
O=[N+]([O-])c1cc(S(=O)(=O)[N-][C@H]2CCCC[C@H]2O)ccc1Br	ZINC000158510109	530533168	/nfs/dbraw/zinc/53/31/68/530533168.db2.gz	YNUVWNXVHNINRG-CMPLNLGQSA-N	-1	3	379.232	1.939	10	5		GDBEHM
O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@H]2CCCC[C@H]2O)c1	ZINC000158498865	644836039	/nfs/dbraw/zinc/83/60/39/644836039.db2.gz	WSXWBLMXVYXPNP-WDEREUQCSA-N	-1	3	379.232	1.939	10	5		GDBEHM
C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCCCC1	ZINC000056107962	530716008	/nfs/dbraw/zinc/71/60/08/530716008.db2.gz	CLKHDJPSAKEFKA-JTQLQIEISA-N	-1	3	375.834	1.928	10	5		GDBEHM
Cc1c(F)cc(S(=O)(=O)[N-]C[C@H](C)CN2CCOCC2)cc1[N+](=O)[O-]	ZINC000184828246	530832628	/nfs/dbraw/zinc/83/26/28/530832628.db2.gz	ATUATAYDIPMFRW-NSHDSACASA-N	-1	3	375.422	1.289	10	5		GDBEHM