smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1CSc1nnc([N-][NH+]=Cc2c[nH]c3ccccc23)[n-]1	ZINC000006249065	570473948	/nfs/dbraw/zinc/47/39/48/570473948.db2.gz	DRWGWYYNGRMGNP-SRZZPIQSSA-N	-1	3	378.461	4.033	10	30		GIEEHM
COc1ccccc1CSc1nnc(NN=Cc2c[nH]c3ccccc23)[n-]1	ZINC000006249065	570473949	/nfs/dbraw/zinc/47/39/49/570473949.db2.gz	DRWGWYYNGRMGNP-SRZZPIQSSA-N	-1	3	378.461	4.033	10	30		GIEEHM
O=S(=O)(c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1)N1CCCC1	ZINC000100040670	527268448	/nfs/dbraw/zinc/26/84/48/527268448.db2.gz	OZDGKEHMZXHXLM-PXLXIMEGSA-N	-1	3	380.469	4.081	10	30		GIEEHM
COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCC3)cc1	ZINC000000827139	570374806	/nfs/dbraw/zinc/37/48/06/570374806.db2.gz	SUOSWVPYYNXCQZ-UHFFFAOYSA-N	-1	3	385.514	4.024	10	30		GIEEHM
COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)cc(OC)c1[O-]	ZINC000005752471	521987443	/nfs/dbraw/zinc/98/74/43/521987443.db2.gz	ANLAVYGXYIXQSU-GFUUNDCYSA-N	-1	3	388.423	4.116	10	30		GIEEHM
Cc1cccnc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1cccs1	ZINC000028629523	525534877	/nfs/dbraw/zinc/53/48/77/525534877.db2.gz	VQBKNFJOAVJQLI-KRWDZBQOSA-N	-1	3	376.437	4.234	10	30		GIEEHM
Cc1cccnc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@@H]1c1cccs1	ZINC000028629523	525534886	/nfs/dbraw/zinc/53/48/86/525534886.db2.gz	VQBKNFJOAVJQLI-KRWDZBQOSA-N	-1	3	376.437	4.234	10	30		GIEEHM
Cc1cccnc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(F)cc1	ZINC000028629527	525533281	/nfs/dbraw/zinc/53/32/81/525533281.db2.gz	BAOKZHJPPNVFEF-IBGZPJMESA-N	-1	3	388.398	4.312	10	30		GIEEHM
COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)c1	ZINC000005125994	204112524	/nfs/dbraw/zinc/11/25/24/204112524.db2.gz	RMXCKPVUNXYROK-NRFANRHFSA-N	-1	3	385.419	4.478	10	30		GIEEHM
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)c1	ZINC000005125994	204112527	/nfs/dbraw/zinc/11/25/27/204112527.db2.gz	RMXCKPVUNXYROK-NRFANRHFSA-N	-1	3	385.419	4.478	10	30		GIEEHM
CCCCCCCCCCC=C1C(=O)C(OC(C)=O)=CC([O-])=C1OC(C)=O	ZINC000008382369	204274515	/nfs/dbraw/zinc/27/45/15/204274515.db2.gz	HANDQIRUHFULHY-UHFFFAOYSA-N	-1	3	378.465	4.323	10	30		GIEEHM
COc1cc(Br)cc(C=NN=c2[nH]c3ccccc3s2)c1[O-]	ZINC000096594332	522026621	/nfs/dbraw/zinc/02/66/21/522026621.db2.gz	CXGFQDFTTTWLCO-IUXPMGMMSA-N	-1	3	378.251	4.219	10	30		GIEEHM
CN(C)Cc1cc(Br)cc(C(=O)/C=C/c2ccccc2F)c1[O-]	ZINC000094993379	521887842	/nfs/dbraw/zinc/88/78/42/521887842.db2.gz	NUJWMZKBLFOSBJ-BQYQJAHWSA-N	-1	3	378.241	4.252	10	30		GIEEHM
Cc1cccnc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(F)cc1	ZINC000028629528	525533600	/nfs/dbraw/zinc/53/36/00/525533600.db2.gz	BAOKZHJPPNVFEF-LJQANCHMSA-N	-1	3	388.398	4.312	10	30		GIEEHM
COc1ccc(S(=O)(=O)[N-]c2cc(-c3csc(C#N)c3)ccc2C)cc1	ZINC000068267081	570578708	/nfs/dbraw/zinc/57/87/08/570578708.db2.gz	STJKZARVVAISJM-UHFFFAOYSA-N	-1	3	384.482	4.405	10	30		GIEEHM
[O-]c1ccc(Br)cc1CN=Nc1nc2ccccc2nc1Cl	ZINC000032502353	526342198	/nfs/dbraw/zinc/34/21/98/526342198.db2.gz	WOVQDZDLKINUOM-QGMBQPNBSA-N	-1	3	377.629	4.197	10	30		GIEEHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1C1CCCCC1	ZINC000038464987	519367729	/nfs/dbraw/zinc/36/77/29/519367729.db2.gz	GXAKUDFZGVEXGU-MRXNPFEDSA-N	-1	3	378.266	4.146	10	30		GIEEHM
COc1cc(OC)c(C(=O)/C=C\c2cc(Br)ccc2[O-])c(OC)c1	ZINC000034705138	522787668	/nfs/dbraw/zinc/78/76/68/522787668.db2.gz	BHAFIADAKPBPQC-XQRVVYSFSA-N	-1	3	393.233	4.077	10	30		GIEEHM
CCN(CC)S(=O)(=O)c1ccc(/N=C\c2c([O-])ccc3ccccc32)cc1	ZINC000005794733	520789956	/nfs/dbraw/zinc/78/99/56/520789956.db2.gz	BZHFZQCSEDFCBF-JCMHNJIXSA-N	-1	3	382.485	4.327	10	30		GIEEHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1	ZINC000015811071	207062202	/nfs/dbraw/zinc/06/22/02/207062202.db2.gz	XJKPJRBYHUQVGE-KRWDZBQOSA-N	-1	3	399.494	4.340	10	30		GIEEHM
Cc1cccnc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1cccs1	ZINC000028629525	525533979	/nfs/dbraw/zinc/53/39/79/525533979.db2.gz	VQBKNFJOAVJQLI-QGZVFWFLSA-N	-1	3	376.437	4.234	10	30		GIEEHM
Cc1cccnc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@H]1c1cccs1	ZINC000028629525	525533988	/nfs/dbraw/zinc/53/39/88/525533988.db2.gz	VQBKNFJOAVJQLI-QGZVFWFLSA-N	-1	3	376.437	4.234	10	30		GIEEHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1C1CCCCC1	ZINC000038464988	519368679	/nfs/dbraw/zinc/36/86/79/519368679.db2.gz	GXAKUDFZGVEXGU-INIZCTEOSA-N	-1	3	378.266	4.146	10	30		GIEEHM
CCN(CC)S(=O)(=O)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1	ZINC000100040804	520788635	/nfs/dbraw/zinc/78/86/35/520788635.db2.gz	BZHFZQCSEDFCBF-PXLXIMEGSA-N	-1	3	382.485	4.327	10	30		GIEEHM
C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N\c1cccc([O-])c1	ZINC000001472452	209331239	/nfs/dbraw/zinc/33/12/39/209331239.db2.gz	VEHACSGALQDVON-FOLIBTTPSA-N	-1	3	396.468	4.199	10	30		GIEEHM
O=c1c(Cl)c(NN=Cc2c([O-])ccc3ccccc32)cnn1-c1ccccc1	ZINC000097400359	527451103	/nfs/dbraw/zinc/45/11/03/527451103.db2.gz	VZDTXOBVDMOZES-FMCGGJTJSA-N	-1	3	390.830	4.191	10	30		GIEEHM
CCc1ccccc1NC1=C(C(=O)OC)C(=O)C(=Cc2ccc([O-])cc2)S1	ZINC000036257713	521910006	/nfs/dbraw/zinc/91/00/06/521910006.db2.gz	JDSPBSXNCKYTGY-SFQUDFHCSA-N	-1	3	381.453	4.108	10	30		GIEEHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1	ZINC000015811069	221346029	/nfs/dbraw/zinc/34/60/29/221346029.db2.gz	XJKPJRBYHUQVGE-QGZVFWFLSA-N	-1	3	399.494	4.340	10	30		GIEEHM
C=CCN(Cc1ccncc1)Cc1ccc(-c2nc(C3CCC3)cc(=O)[n-]2)cc1	ZINC000023232318	518792572	/nfs/dbraw/zinc/79/25/72/518792572.db2.gz	HQLLNHYXHJRIHZ-UHFFFAOYSA-N	-1	3	386.499	4.288	10	30		GIEEHM
O=S(=O)(c1ccc(/N=C\c2c([O-])ccc3ccccc32)cc1)N1CCCCC1	ZINC000100236924	527269846	/nfs/dbraw/zinc/26/98/46/527269846.db2.gz	RBFCISNFMKBGJM-KQWNVCNZSA-N	-1	3	394.496	4.471	10	30		GIEEHM
Cc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ncccc2C)cc1	ZINC000028629518	525789980	/nfs/dbraw/zinc/78/99/80/525789980.db2.gz	BGASFAIZMOQRHH-HXUWFJFHSA-N	-1	3	384.435	4.481	10	30		GIEEHM
Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ncccc2C)cc1	ZINC000028629518	525789988	/nfs/dbraw/zinc/78/99/88/525789988.db2.gz	BGASFAIZMOQRHH-HXUWFJFHSA-N	-1	3	384.435	4.481	10	30		GIEEHM
Cc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ncccc2C)cc1	ZINC000028629517	525984344	/nfs/dbraw/zinc/98/43/44/525984344.db2.gz	BGASFAIZMOQRHH-FQEVSTJZSA-N	-1	3	384.435	4.481	10	30		GIEEHM
Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ncccc2C)cc1	ZINC000028629517	525984354	/nfs/dbraw/zinc/98/43/54/525984354.db2.gz	BGASFAIZMOQRHH-FQEVSTJZSA-N	-1	3	384.435	4.481	10	30		GIEEHM