smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000004030496	562940848	/nfs/dbraw/zinc/94/08/48/562940848.db2.gz	NAWYMHQOONJQRC-UHFFFAOYSA-N	-2	1	426.472	1.207	20	0		IDADML
CC[C@@](NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O)(C(=O)[O-])c1ccccc1	ZINC000485365429	939226439	/nfs/dbraw/zinc/22/64/39/939226439.db2.gz	CEDRIXHQKZOEKW-QFIPXVFZSA-N	-2	1	428.489	1.766	20	0		IDADML
CCO[C@H]1C[C@@](NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)(C(=O)[O-])C1(C)C	ZINC000439715870	939199472	/nfs/dbraw/zinc/19/94/72/939199472.db2.gz	GKMNTZDLQFOSME-YCRPNKLZSA-N	-2	1	436.509	1.034	20	0		IDADML
CCO[C@@H]1C[C@](NC(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)(C(=O)[O-])C1(C)C	ZINC000573783184	939721322	/nfs/dbraw/zinc/72/13/22/939721322.db2.gz	QMYCDBSORSQXON-KDOFPFPSSA-N	-2	1	429.495	1.847	20	0		IDADML
CCO[C@@H]1C[C@](NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)(C(=O)[O-])C1(C)C	ZINC000439715867	939199574	/nfs/dbraw/zinc/19/95/74/939199574.db2.gz	GKMNTZDLQFOSME-VFNWGFHPSA-N	-2	1	436.509	1.034	20	0		IDADML
COc1ccc(NC(=O)N[C@@H](C(=O)[O-])c2ccc3c(c2)CCO3)cc1[N-]S(C)(=O)=O	ZINC000521529392	939256444	/nfs/dbraw/zinc/25/64/44/939256444.db2.gz	UZPGSWSTNBJWMO-QGZVFWFLSA-N	-2	1	435.458	1.949	20	0		IDADML
O=C([O-])[C@H](NC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)C1CC1	ZINC000532005142	939260966	/nfs/dbraw/zinc/26/09/66/939260966.db2.gz	XHOTZKHTEJODGL-GOSISDBHSA-N	-2	1	432.454	1.852	20	0		IDADML
CC[C@](NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O)(C(=O)[O-])c1ccccc1	ZINC000485365428	939226178	/nfs/dbraw/zinc/22/61/78/939226178.db2.gz	CEDRIXHQKZOEKW-JOCHJYFZSA-N	-2	1	428.489	1.766	20	0		IDADML
O=C([O-])[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C1CC1	ZINC000531748232	939259665	/nfs/dbraw/zinc/25/96/65/939259665.db2.gz	WEKSIODPBORMHK-GOSISDBHSA-N	-2	1	432.454	1.852	20	0		IDADML
CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@]3(C(=O)[O-])CCOC3)cc2)cc1	ZINC000537370981	939266497	/nfs/dbraw/zinc/26/64/97/939266497.db2.gz	WIYOCKCEFGGHER-FQEVSTJZSA-N	-2	1	434.470	1.860	20	0		IDADML
O=C([O-])[C@@]1(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CCOC1	ZINC000538473836	939274891	/nfs/dbraw/zinc/27/48/91/939274891.db2.gz	ZXTUWJLFJURPFM-HXUWFJFHSA-N	-2	1	448.453	1.232	20	0		IDADML
Cc1cnn(-c2ccc(S(N)(=O)=O)cc2[N-]S(=O)(=O)c2cccc(Cl)c2[O-])c1	ZINC000436479048	450592539	/nfs/dbraw/zinc/59/25/39/450592539.db2.gz	TWWFJCDPRSZJMB-UHFFFAOYSA-N	-2	1	442.906	1.988	20	0		IDADML
CCO[C@@H]1C[C@@](NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)(C(=O)[O-])C1(C)C	ZINC000439715865	939199567	/nfs/dbraw/zinc/19/95/67/939199567.db2.gz	GKMNTZDLQFOSME-QVKFZJNVSA-N	-2	1	436.509	1.034	20	0		IDADML
O=C([O-])[C@@]1(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)CCOC1	ZINC000537371843	939266796	/nfs/dbraw/zinc/26/67/96/939266796.db2.gz	QIZPEYWQCMOCMG-HXUWFJFHSA-N	-2	1	448.453	1.232	20	0		IDADML
O=C([O-])[C@]1(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CCOC1	ZINC000538473835	939274901	/nfs/dbraw/zinc/27/49/01/939274901.db2.gz	ZXTUWJLFJURPFM-FQEVSTJZSA-N	-2	1	448.453	1.232	20	0		IDADML
O=C([O-])C1(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CCC1	ZINC000538464760	939272363	/nfs/dbraw/zinc/27/23/63/939272363.db2.gz	JMUAUBSFNLCNBZ-UHFFFAOYSA-N	-2	1	432.454	1.996	20	0		IDADML
COc1ccc([C@@H](NC(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)C(=O)[O-])cc1O	ZINC000574867171	939730030	/nfs/dbraw/zinc/73/00/30/939730030.db2.gz	CVTZXEDYKCRDHT-MRXNPFEDSA-N	-2	1	439.446	1.728	20	0		IDADML
O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(Cl)c1[O-]	ZINC000555531203	450592107	/nfs/dbraw/zinc/59/21/07/450592107.db2.gz	QEBWRFWWTSHTRL-UHFFFAOYSA-N	-2	1	432.907	1.867	20	0		IDADML
CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@]3(C(=O)[O-])CCOC3)cc2)cc1	ZINC000537370982	939266631	/nfs/dbraw/zinc/26/66/31/939266631.db2.gz	WIYOCKCEFGGHER-HXUWFJFHSA-N	-2	1	434.470	1.860	20	0		IDADML
O=C([O-])C1(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)CCC1	ZINC000538464862	939272146	/nfs/dbraw/zinc/27/21/46/939272146.db2.gz	KBLUUJIGONYKHK-UHFFFAOYSA-N	-2	1	432.454	1.996	20	0		IDADML
O=C([O-])[C@]1(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)CCOC1	ZINC000683320047	939871051	/nfs/dbraw/zinc/87/10/51/939871051.db2.gz	KKTHCRAUWKUCSN-SFHVURJKSA-N	-2	1	426.397	1.739	20	0		IDADML
C[N-]S(=O)(=O)c1ccc(C(=O)N[C@](C)(C(=O)[O-])c2cccc(Br)c2)o1	ZINC000776651658	939098372	/nfs/dbraw/zinc/09/83/72/939098372.db2.gz	NSQOTXSPUGLBNC-HNNXBMFYSA-N	-2	1	431.264	1.680	20	0		IDADML
O=C([O-])[C@]1(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)CCOC1	ZINC000537371842	939266670	/nfs/dbraw/zinc/26/66/70/939266670.db2.gz	QIZPEYWQCMOCMG-FQEVSTJZSA-N	-2	1	448.453	1.232	20	0		IDADML
O=C([O-])C1(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)c2)CC1	ZINC000540667582	939289534	/nfs/dbraw/zinc/28/95/34/939289534.db2.gz	XRGQMCVVWAIUOT-UHFFFAOYSA-N	-2	1	432.454	1.996	20	0		IDADML
COc1ccc([C@H](NC(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)C(=O)[O-])cc1O	ZINC000574867170	939730017	/nfs/dbraw/zinc/73/00/17/939730017.db2.gz	CVTZXEDYKCRDHT-INIZCTEOSA-N	-2	1	439.446	1.728	20	0		IDADML
CCO[C@H]1C[C@](NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)(C(=O)[O-])C1(C)C	ZINC000439715861	939199319	/nfs/dbraw/zinc/19/93/19/939199319.db2.gz	GKMNTZDLQFOSME-BTYIYWSLSA-N	-2	1	436.509	1.034	20	0		IDADML
O=C([O-])[C@@H](NC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)C1CC1	ZINC000532005143	939261096	/nfs/dbraw/zinc/26/10/96/939261096.db2.gz	XHOTZKHTEJODGL-SFHVURJKSA-N	-2	1	432.454	1.852	20	0		IDADML
CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@]3(C(=O)[O-])CCOC3)cc2)cc1	ZINC000539574327	939282993	/nfs/dbraw/zinc/28/29/93/939282993.db2.gz	YXNGHUNRCMHQKU-HXUWFJFHSA-N	-2	1	434.470	1.860	20	0		IDADML
COc1ccc([C@H](NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)C(=O)[O-])cc1	ZINC000554100061	939299665	/nfs/dbraw/zinc/29/96/65/939299665.db2.gz	ZZXOOPFTSCPSBE-SFHVURJKSA-N	-2	1	430.461	1.211	20	0		IDADML
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N[C@@]1(C(=O)[O-])CCc2ccccc21	ZINC000675989759	939867137	/nfs/dbraw/zinc/86/71/37/939867137.db2.gz	FDUVMTPXBUWFCW-QFIPXVFZSA-N	-2	1	426.473	1.302	20	0		IDADML
COc1ccc(NC(=O)N[C@H](C(=O)[O-])c2ccc3c(c2)CCO3)cc1[N-]S(C)(=O)=O	ZINC000521529391	939256465	/nfs/dbraw/zinc/25/64/65/939256465.db2.gz	UZPGSWSTNBJWMO-KRWDZBQOSA-N	-2	1	435.458	1.949	20	0		IDADML
O=C([O-])[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C1CC1	ZINC000531748233	939259678	/nfs/dbraw/zinc/25/96/78/939259678.db2.gz	WEKSIODPBORMHK-SFHVURJKSA-N	-2	1	432.454	1.852	20	0		IDADML
CCO[C@H]1C[C@](NC(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)(C(=O)[O-])C1(C)C	ZINC000573783185	939721294	/nfs/dbraw/zinc/72/12/94/939721294.db2.gz	QMYCDBSORSQXON-KSSFIOAISA-N	-2	1	429.495	1.847	20	0		IDADML
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N[C@]1(C(=O)[O-])CCc2ccccc21	ZINC000675989758	939867181	/nfs/dbraw/zinc/86/71/81/939867181.db2.gz	FDUVMTPXBUWFCW-JOCHJYFZSA-N	-2	1	426.473	1.302	20	0		IDADML
O=C([O-])[C@@]1(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)CCOC1	ZINC000683320046	939871009	/nfs/dbraw/zinc/87/10/09/939871009.db2.gz	KKTHCRAUWKUCSN-GOSISDBHSA-N	-2	1	426.397	1.739	20	0		IDADML
CCO[C@H]1C[C@@](NC(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)(C(=O)[O-])C1(C)C	ZINC000573783183	939721421	/nfs/dbraw/zinc/72/14/21/939721421.db2.gz	QMYCDBSORSQXON-KBXCAEBGSA-N	-2	1	429.495	1.847	20	0		IDADML
C[N-]S(=O)(=O)c1ccc(C(=O)N[C@@](C)(C(=O)[O-])c2cccc(Br)c2)o1	ZINC000776651659	939098617	/nfs/dbraw/zinc/09/86/17/939098617.db2.gz	NSQOTXSPUGLBNC-OAHLLOKOSA-N	-2	1	431.264	1.680	20	0		IDADML
CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@@]3(C(=O)[O-])CCOC3)cc2)cc1	ZINC000539574326	939283031	/nfs/dbraw/zinc/28/30/31/939283031.db2.gz	YXNGHUNRCMHQKU-FQEVSTJZSA-N	-2	1	434.470	1.860	20	0		IDADML
CCO[C@@H]1C[C@@](NC(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)(C(=O)[O-])C1(C)C	ZINC000573783186	939721306	/nfs/dbraw/zinc/72/13/06/939721306.db2.gz	QMYCDBSORSQXON-RDTXWAMCSA-N	-2	1	429.495	1.847	20	0		IDADML
COc1ccc([C@@H](NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)C(=O)[O-])cc1	ZINC000554100058	939299566	/nfs/dbraw/zinc/29/95/66/939299566.db2.gz	ZZXOOPFTSCPSBE-GOSISDBHSA-N	-2	1	430.461	1.211	20	0		IDADML