smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC(=Nc2cccc(Cl)c2Cl)SC1=Cc1c(=O)[n-]c(=S)n(-c2ccccc2)c1[O-]	ZINC000103779201	569838125	/nfs/dbraw/zinc/83/81/25/569838125.db2.gz	QJTDRORNTQMABD-HOXUKUGESA-N	-2	3	491.381	3.792	40	30		JHEBHL
CCc1ccc(N=C2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])S2)cc1	ZINC000408759976	570036576	/nfs/dbraw/zinc/03/65/76/570036576.db2.gz	PIMZYJGWXQNGSI-LPGQDOADSA-N	-2	3	478.599	3.664	40	30		JHEBHL
[O-]c1ccc(Br)cc1/C=N\N1CCN(/N=C\c2cc(Br)ccc2[O-])CC1	ZINC000004990731	554484738	/nfs/dbraw/zinc/48/47/38/554484738.db2.gz	KTINSALFHKIECZ-IINORCHSSA-N	-2	3	482.176	3.608	40	30		JHEBHL
O=C(CSc1nnc(NN=Cc2cc(Br)ccc2[O-])[n-]1)OCc1ccccc1	ZINC000020522767	527050166	/nfs/dbraw/zinc/05/01/66/527050166.db2.gz	WZTQUZSXQYRFID-AWQFTUOYSA-N	-2	3	462.329	3.554	40	30		JHEBHL
[O-]c1c(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)c([O-])c1Br	ZINC000013476681	555402943	/nfs/dbraw/zinc/40/29/43/555402943.db2.gz	NRMBDIGQNWHDGQ-FBCYGCLPSA-N	-2	3	465.105	3.921	40	30		JHEBHL
CCc1ccc(N=C2NC(=O)C(=Cc3c(=O)[n-]c(=S)n(-c4ccc(C)c(C)c4)c3[O-])S2)cc1	ZINC000408759977	570036556	/nfs/dbraw/zinc/03/65/56/570036556.db2.gz	PIMZYJGWXQNGSI-LSCADSNKSA-N	-2	3	478.599	3.664	40	30		JHEBHL
[O-]c1ccc(Br)cc1/C=N/N1CCN(/N=C/c2cc(Br)ccc2[O-])CC1	ZINC000001700714	553983663	/nfs/dbraw/zinc/98/36/63/553983663.db2.gz	KTINSALFHKIECZ-XHQRYOPUSA-N	-2	3	482.176	3.608	40	30		JHEBHL
O=[N+]([O-])c1ccc([O-])cc1CN=Nc1nnc(N=NCc2cc([O-])ccc2[N+](=O)[O-])c2ccccc21	ZINC000017418663	556260734	/nfs/dbraw/zinc/26/07/34/556260734.db2.gz	NTRJOZTVAXZEPC-ASIDMNOUSA-N	-2	3	488.420	3.749	40	30		JHEBHL
O=C1NC(=Nc2cccc(Cl)c2Cl)SC1=Cc1c(=O)[n-]c(=S)n(-c2ccccc2)c1[O-]	ZINC000103779196	569838072	/nfs/dbraw/zinc/83/80/72/569838072.db2.gz	QJTDRORNTQMABD-RLIURORJSA-N	-2	3	491.381	3.792	40	30		JHEBHL
CCc1ccc(N=C2NC(=O)C(=Cc3c([O-])n(-c4ccc(Cl)cc4)c(=S)[n-]c3=O)S2)cc1	ZINC000408763136	570037326	/nfs/dbraw/zinc/03/73/26/570037326.db2.gz	NPLUJDZEXQPBLC-FEEIMYBTSA-N	-2	3	484.990	3.701	40	30		JHEBHL
COc1cc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])cc(OC)c1OC	ZINC000004273578	194386777	/nfs/dbraw/zinc/38/67/77/194386777.db2.gz	QJSCZMCVQVCBAB-AWQFTUOYSA-N	-2	3	465.329	3.984	40	30		JHEBHL
CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1cccc(C(=O)[O-])c1	ZINC000254841932	570106322	/nfs/dbraw/zinc/10/63/22/570106322.db2.gz	VLRFRZGXEUKOJG-GOPRROFKSA-N	-2	3	480.283	3.929	40	30		JHEBHL
[O-]c1ccccc1/C=N/N=C/c1cc(I)cc(I)c1[O-]	ZINC000016919803	556180378	/nfs/dbraw/zinc/18/03/78/556180378.db2.gz	MPSQXPPZTDGJLS-ZEELXFFVSA-N	-2	3	492.054	3.760	40	30		JHEBHL
C#CCOc1c(I)cc(C=C(Sc2n[n-]c(CCC)n2)C(=O)[O-])cc1OC	ZINC000408632827	569984075	/nfs/dbraw/zinc/98/40/75/569984075.db2.gz	TYUPQQVVIRRVLM-UVTDQMKNSA-N	-2	3	499.330	3.600	40	30		JHEBHL
[O-]c1ccccc1/C=N/N=C\c1cc(I)cc(I)c1[O-]	ZINC000005030491	554485649	/nfs/dbraw/zinc/48/56/49/554485649.db2.gz	MPSQXPPZTDGJLS-UEBQKXMZSA-N	-2	3	492.054	3.760	40	30		JHEBHL
C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409090693	570124729	/nfs/dbraw/zinc/12/47/29/570124729.db2.gz	NKTFXJBXVWQBKV-UDWIEESQSA-N	-2	3	466.515	3.807	40	30		JHEBHL
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c([O-])c1	ZINC000408739840	570031621	/nfs/dbraw/zinc/03/16/21/570031621.db2.gz	AVZUITBWQWCJTR-RVQTXVGNSA-N	-2	3	452.717	3.575	40	30		JHEBHL
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c([O-])c1	ZINC000408739841	570031678	/nfs/dbraw/zinc/03/16/78/570031678.db2.gz	AVZUITBWQWCJTR-WUWVFJBVSA-N	-2	3	452.717	3.575	40	30		JHEBHL
CCc1ccc(N=C2NC(=O)C(=Cc3c([O-])n(-c4ccc(Cl)cc4)c(=S)[n-]c3=O)S2)cc1	ZINC000408763127	570037321	/nfs/dbraw/zinc/03/73/21/570037321.db2.gz	NPLUJDZEXQPBLC-FDIDWWNZSA-N	-2	3	484.990	3.701	40	30		JHEBHL
[O-]c1ccccc1/C=N\N=C/c1cc(I)cc(I)c1[O-]	ZINC000016919793	556180321	/nfs/dbraw/zinc/18/03/21/556180321.db2.gz	MPSQXPPZTDGJLS-MZAUSLISSA-N	-2	3	492.054	3.760	40	30		JHEBHL
O=[N+]([O-])c1ccc([O-])cc1CN=Nc1nnc(N=NCc2cc([O-])ccc2[N+](=O)[O-])c2ccccc21	ZINC000017418659	556260644	/nfs/dbraw/zinc/26/06/44/556260644.db2.gz	NTRJOZTVAXZEPC-QEUMEHMPSA-N	-2	3	488.420	3.749	40	30		JHEBHL
CCOc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)s1	ZINC000101667904	569802799	/nfs/dbraw/zinc/80/27/99/569802799.db2.gz	TUZVAEBFQJSODZ-VXLYETTFSA-N	-2	3	483.369	3.956	40	30		JHEBHL
[O-]c1ccccc1/C=N\N=C\c1cc(I)cc(I)c1[O-]	ZINC000016919798	556180267	/nfs/dbraw/zinc/18/02/67/556180267.db2.gz	MPSQXPPZTDGJLS-ZZDPWUPLSA-N	-2	3	492.054	3.760	40	30		JHEBHL
COc1cc(CC(C(=O)[O-])=C(C)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1[O-]	ZINC000013915679	555647247	/nfs/dbraw/zinc/64/72/47/555647247.db2.gz	PEBDDHGZVRMRCO-DKNRVDJYSA-N	-2	3	495.242	3.936	40	30		JHEBHL