smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSc1nc(N[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[nH]1	ZINC000005545605	552504820	/nfs/dbraw/zinc/50/48/20/552504820.db2.gz	UDNQFLXWXYNSSF-MKUPZPIZSA-N	0	1	570.577	0.668	40	30		KCEBMN
CSc1nc(N[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(N=C(C)C(C)=O)c(=O)[nH]1	ZINC000005545608	552504944	/nfs/dbraw/zinc/50/49/44/552504944.db2.gz	UDNQFLXWXYNSSF-IBGFAQLQSA-N	0	1	570.577	0.668	40	30		KCEBMN
CCCCCCCCCC=CC=CC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](Nc2ncnc3[nH]cnc32)O[C@@H]1[C@H](O)CO	ZINC000073332197	553653313	/nfs/dbraw/zinc/65/33/13/553653313.db2.gz	LQIPDFIUPOYMPR-GXPANQAJSA-N	0	1	589.694	0.419	40	30	in-vitro	KCEBMN
N#CC(=NNc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000102949703	555172771	/nfs/dbraw/zinc/17/27/71/555172771.db2.gz	PNWDLPVAUNQUMH-YZSQISJMSA-N	0	1	500.522	0.855	40	30		KCEBMN
O=C(CO)[C@@H](O)C(=O)C(CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000104102267	571373893	/nfs/dbraw/zinc/37/38/93/571373893.db2.gz	HNBGVOQZZHLWHO-ANSDOWAWSA-N	0	1	538.386	0.260	40	30		KCEBMN
O=C(CO)[C@@H](O)C(=O)C(CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000104102273	571373833	/nfs/dbraw/zinc/37/38/33/571373833.db2.gz	HNBGVOQZZHLWHO-ZKWMAXIGSA-N	0	1	538.386	0.260	40	30		KCEBMN
O=C(CO)[C@@H](O)C(=O)C(CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000104102276	571373864	/nfs/dbraw/zinc/37/38/64/571373864.db2.gz	HNBGVOQZZHLWHO-YNKOYAGMSA-N	0	1	538.386	0.260	40	30		KCEBMN
O=C(CO)[C@@H](O)C(=O)C(CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000104102281	571373846	/nfs/dbraw/zinc/37/38/46/571373846.db2.gz	HNBGVOQZZHLWHO-LTUSWRTISA-N	0	1	538.386	0.260	40	30		KCEBMN
CCCCCCCCCC=CC=CC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](Nc2ncnc3[nH]cnc32)O[C@@H]1[C@H](O)CO	ZINC000104298348	571378742	/nfs/dbraw/zinc/37/87/42/571378742.db2.gz	LQIPDFIUPOYMPR-YUMFRYJQSA-N	0	1	589.694	0.419	40	30		KCEBMN
CCCCCCCCCC=CC=CC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](Nc2ncnc3[nH]cnc32)O[C@@H]1[C@H](O)CO	ZINC000104298353	571378683	/nfs/dbraw/zinc/37/86/83/571378683.db2.gz	LQIPDFIUPOYMPR-FASYEQPUSA-N	0	1	589.694	0.419	40	30		KCEBMN
CCCCCCCCCC=CC=CC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](Nc2ncnc3[nH]cnc32)O[C@@H]1[C@H](O)CO	ZINC000104298359	571378686	/nfs/dbraw/zinc/37/86/86/571378686.db2.gz	LQIPDFIUPOYMPR-LJLKBKIRSA-N	0	1	589.694	0.419	40	30		KCEBMN
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc([C@@H](O)C(=NNC(=N)N)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000169714339	571559170	/nfs/dbraw/zinc/55/91/70/571559170.db2.gz	ZUNKTBISFKRYPV-IEBIFCKASA-N	0	1	684.590	0.642	40	30		KCEBMN
N=C(N)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	571559169	/nfs/dbraw/zinc/55/91/69/571559169.db2.gz	ZUNKTBISFKRYPV-IEBIFCKASA-N	0	1	684.590	0.642	40	30		KCEBMN
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([C@H](O)C(=NNC(=N)N)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000198048708	1066240553	/nfs/dbraw/zinc/24/05/53/1066240553.db2.gz	ZUNKTBISFKRYPV-IZMULCRHSA-N	0	1	684.590	0.642	40	30		KCEBMN
N=C(N)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	1066240544	/nfs/dbraw/zinc/24/05/44/1066240544.db2.gz	ZUNKTBISFKRYPV-IZMULCRHSA-N	0	1	684.590	0.642	40	30		KCEBMN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000222366518	571605177	/nfs/dbraw/zinc/60/51/77/571605177.db2.gz	JLVCOMHGNWBLOX-BDNRQGISSA-N	0	1	506.274	0.133	40	30		KCEBMN
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](N(C)C)[C@H]1O	ZINC000242722890	572199412	/nfs/dbraw/zinc/19/94/12/572199412.db2.gz	XYJOGTQLTFNMQG-KIPFWPCMSA-N	0	1	701.851	0.846	40	30		KCEBMN
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](N(C)C)[C@H]1O	ZINC000242722893	572199421	/nfs/dbraw/zinc/19/94/21/572199421.db2.gz	XYJOGTQLTFNMQG-OKQVJNNRSA-N	0	1	701.851	0.846	40	30		KCEBMN
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](N(C)C)[C@H]1O	ZINC000242722896	572199406	/nfs/dbraw/zinc/19/94/06/572199406.db2.gz	XYJOGTQLTFNMQG-FFCSNENISA-N	0	1	701.851	0.846	40	30		KCEBMN
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](N(C)C)[C@H]1O	ZINC000242722898	572199383	/nfs/dbraw/zinc/19/93/83/572199383.db2.gz	XYJOGTQLTFNMQG-SFMFFMHZSA-N	0	1	701.851	0.846	40	30		KCEBMN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000254448625	572302769	/nfs/dbraw/zinc/30/27/69/572302769.db2.gz	JLVCOMHGNWBLOX-CHIQAWFVSA-N	0	1	506.274	0.545	40	30		KCEBMN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000254448629	572302744	/nfs/dbraw/zinc/30/27/44/572302744.db2.gz	JLVCOMHGNWBLOX-FDDDBJFASA-N	0	1	506.274	0.545	40	30		KCEBMN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000254448632	572302735	/nfs/dbraw/zinc/30/27/35/572302735.db2.gz	JLVCOMHGNWBLOX-IBCQBUCCSA-N	0	1	506.274	0.545	40	30		KCEBMN
CCOc1ccc(Br)cc1C=NNc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000257346778	572320487	/nfs/dbraw/zinc/32/04/87/572320487.db2.gz	KNMAOJXCXFTEBS-AUNBMAKUSA-N	0	1	524.332	0.333	40	30		KCEBMN
CCOc1ccc(Br)cc1C=NNc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000257346779	572320444	/nfs/dbraw/zinc/32/04/44/572320444.db2.gz	KNMAOJXCXFTEBS-FYOZQLKDSA-N	0	1	524.332	0.333	40	30		KCEBMN
CCOc1ccc(Br)cc1C=NNc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000257346780	572320491	/nfs/dbraw/zinc/32/04/91/572320491.db2.gz	KNMAOJXCXFTEBS-LKCJKRFLSA-N	0	1	524.332	0.333	40	30		KCEBMN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=CC1C(=O)NC(=O)NC1=O	ZINC000408958127	1066280202	/nfs/dbraw/zinc/28/02/02/1066280202.db2.gz	VHUVEDYZMVTQPO-AWKFCIAISA-N	0	1	518.483	0.114	40	30		KCEBMN
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=CC1C(=O)NC(=O)NC1=O	ZINC000408958128	1066280574	/nfs/dbraw/zinc/28/05/74/1066280574.db2.gz	VHUVEDYZMVTQPO-GGDSVYCWSA-N	0	1	518.483	0.114	40	30		KCEBMN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=CC1C(=O)NC(=O)NC1=O	ZINC000408958129	1066280373	/nfs/dbraw/zinc/28/03/73/1066280373.db2.gz	VHUVEDYZMVTQPO-LATFPGINSA-N	0	1	518.483	0.114	40	30		KCEBMN
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=CC1C(=O)NC(=O)NC1=O	ZINC000408958130	1066280351	/nfs/dbraw/zinc/28/03/51/1066280351.db2.gz	VHUVEDYZMVTQPO-YKLLYJJPSA-N	0	1	518.483	0.114	40	30		KCEBMN