smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)S(=O)(=O)c1ccc(C2=CC3=C(NC(=O)/C3=N\O[C@@H]3CCOC3=O)[C@@H]3C[N@H+](C)CC[C@@H]23)cc1	ZINC000100186168	554243004	/nfs/dbraw/zinc/24/30/04/554243004.db2.gz	QEHGCQJLOZOLSS-PWIZWCRZSA-N	1	0	500.577	0.974	40	30		KCEBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(N)=S)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000104144834	571374799	/nfs/dbraw/zinc/37/47/99/571374799.db2.gz	JLDPEEBUGNUBEN-IIFYYVLUSA-N	1	0	600.650	0.649	40	30		KCEBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(N)=S)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000104144838	571374855	/nfs/dbraw/zinc/37/48/55/571374855.db2.gz	JLDPEEBUGNUBEN-DFKLOOAESA-N	1	0	600.650	0.649	40	30		KCEBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(N)=S)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000104144841	571374783	/nfs/dbraw/zinc/37/47/83/571374783.db2.gz	JLDPEEBUGNUBEN-PWGGPHMRSA-N	1	0	600.650	0.649	40	30		KCEBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(N)=S)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000104144847	571374833	/nfs/dbraw/zinc/37/48/33/571374833.db2.gz	JLDPEEBUGNUBEN-OYYMLUQUSA-N	1	0	600.650	0.649	40	30		KCEBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NS(C)(=O)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000104147116	571375159	/nfs/dbraw/zinc/37/51/59/571375159.db2.gz	OVLJBKGSQOYMLG-LHHHNMFYSA-N	1	0	619.649	0.365	40	30		KCEBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NS(C)(=O)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000104147119	571375121	/nfs/dbraw/zinc/37/51/21/571375121.db2.gz	OVLJBKGSQOYMLG-HTLKWXKMSA-N	1	0	619.649	0.365	40	30		KCEBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NS(C)(=O)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000104147122	571375153	/nfs/dbraw/zinc/37/51/53/571375153.db2.gz	OVLJBKGSQOYMLG-ZLFVVBQBSA-N	1	0	619.649	0.365	40	30		KCEBRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NS(C)(=O)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000104147124	571375130	/nfs/dbraw/zinc/37/51/30/571375130.db2.gz	OVLJBKGSQOYMLG-VVVGBOSJSA-N	1	0	619.649	0.365	40	30		KCEBRO
NC(=[NH2+])NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc([C@@H](O)C(=NNC(N)=[NH2+])c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000169714339	571559165	/nfs/dbraw/zinc/55/91/65/571559165.db2.gz	ZUNKTBISFKRYPV-IEBIFCKASA-N	1	0	684.590	0.642	40	30		KCEBRO
CN(C)S(=O)(=O)c1ccc(C2=CC3=C(NC(=O)/C3=N\O[C@H]3CCOC3=O)[C@@H]3C[N@H+](C)CC[C@@H]23)cc1	ZINC000169747566	1066203014	/nfs/dbraw/zinc/20/30/14/1066203014.db2.gz	QEHGCQJLOZOLSS-DBVUQKKJSA-N	1	0	500.577	0.974	40	30		KCEBRO
CN(C)S(=O)(=O)c1ccc(C2=CC3=C(NC(=O)/C3=N\O[C@@H]3CCOC3=O)[C@H]3C[N@H+](C)CC[C@@H]23)cc1	ZINC000169747567	1066202940	/nfs/dbraw/zinc/20/29/40/1066202940.db2.gz	QEHGCQJLOZOLSS-FFZOFVMBSA-N	1	0	500.577	0.974	40	30		KCEBRO
CN(C)S(=O)(=O)c1ccc(C2=CC3=C(NC(=O)/C3=N\O[C@H]3CCOC3=O)[C@H]3C[N@H+](C)CC[C@@H]23)cc1	ZINC000169747568	1066203068	/nfs/dbraw/zinc/20/30/68/1066203068.db2.gz	QEHGCQJLOZOLSS-VDGAXYAQSA-N	1	0	500.577	0.974	40	30		KCEBRO
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)NCCCCC[NH3+]	ZINC000169748256	1066243359	/nfs/dbraw/zinc/24/33/59/1066243359.db2.gz	INAHWMMKUIQTFR-UHFFFAOYSA-N	1	0	544.694	0.821	40	30		KCEBRO
NC(=[NH2+])NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([C@H](O)C(=NNC(N)=[NH2+])c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000198048708	1066240524	/nfs/dbraw/zinc/24/05/24/1066240524.db2.gz	ZUNKTBISFKRYPV-IZMULCRHSA-N	1	0	684.590	0.642	40	30		KCEBRO
C=C(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[NH3+]	ZINC000230493894	572186961	/nfs/dbraw/zinc/18/69/61/572186961.db2.gz	FCXYYILZWGCVAH-UHFFFAOYSA-N	1	0	613.742	0.247	40	30		KCEBRO
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H]([NH+](C)C)[C@H]1O	ZINC000242722890	572199410	/nfs/dbraw/zinc/19/94/10/572199410.db2.gz	XYJOGTQLTFNMQG-KIPFWPCMSA-N	1	0	701.851	0.846	40	30		KCEBRO
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H]([NH+](C)C)[C@H]1O	ZINC000242722893	572199418	/nfs/dbraw/zinc/19/94/18/572199418.db2.gz	XYJOGTQLTFNMQG-OKQVJNNRSA-N	1	0	701.851	0.846	40	30		KCEBRO
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H]([NH+](C)C)[C@H]1O	ZINC000242722896	572199405	/nfs/dbraw/zinc/19/94/05/572199405.db2.gz	XYJOGTQLTFNMQG-FFCSNENISA-N	1	0	701.851	0.846	40	30		KCEBRO
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H]([NH+](C)C)[C@H]1O	ZINC000242722898	572199367	/nfs/dbraw/zinc/19/93/67/572199367.db2.gz	XYJOGTQLTFNMQG-SFMFFMHZSA-N	1	0	701.851	0.846	40	30		KCEBRO
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)[NH3+])n1	ZINC000299888734	572142208	/nfs/dbraw/zinc/14/22/08/572142208.db2.gz	VOPANQNVVCPHQR-DGVXXNCNSA-N	1	0	568.634	0.153	40	30		KCEBRO
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@@H]12)c1csc(NC(=O)[C@H](C)[NH3+])n1	ZINC000299888735	572142195	/nfs/dbraw/zinc/14/21/95/572142195.db2.gz	VOPANQNVVCPHQR-KCJDHBRGSA-N	1	0	568.634	0.153	40	30		KCEBRO
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@@H]12)c1csc(NC(=O)[C@H](C)[NH3+])n1	ZINC000299888736	572142242	/nfs/dbraw/zinc/14/22/42/572142242.db2.gz	VOPANQNVVCPHQR-LWGAZXOISA-N	1	0	568.634	0.153	40	30		KCEBRO
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)[NH3+])n1	ZINC000299888737	572142121	/nfs/dbraw/zinc/14/21/21/572142121.db2.gz	VOPANQNVVCPHQR-MWJQBAMBSA-N	1	0	568.634	0.153	40	30		KCEBRO