smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21	ZINC000016011794	553550768	/nfs/dbraw/zinc/55/07/68/553550768.db2.gz	HTDWURKTYZHNCE-RCUCPDRNSA-N	1	1	503.584	1.916	50	30		KDEAMO
Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21	ZINC000016011795	553550633	/nfs/dbraw/zinc/55/06/33/553550633.db2.gz	HTDWURKTYZHNCE-PXYNUFBESA-N	1	1	503.584	1.916	50	30		KDEAMO
Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21	ZINC000016011797	553550781	/nfs/dbraw/zinc/55/07/81/553550781.db2.gz	HTDWURKTYZHNCE-ZFUOYSMOSA-N	1	1	503.584	1.916	50	30		KDEAMO
Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21	ZINC000016011798	553550755	/nfs/dbraw/zinc/55/07/55/553550755.db2.gz	HTDWURKTYZHNCE-DBJLNPBZSA-N	1	1	503.584	1.916	50	30		KDEAMO
N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]31c3cc(Cl)ccc3NC1=O)CCCC2	ZINC000016012680	553550906	/nfs/dbraw/zinc/55/09/06/553550906.db2.gz	MZCNIZVDJPVIRD-WDEBQMKVSA-N	1	1	509.975	1.952	50	30		KDEAMO
N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]31c3cc(Cl)ccc3NC1=O)CCCC2	ZINC000016012682	553550893	/nfs/dbraw/zinc/55/08/93/553550893.db2.gz	MZCNIZVDJPVIRD-RSOWOLOUSA-N	1	1	509.975	1.952	50	30		KDEAMO
N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@]31c3cc(Cl)ccc3NC1=O)CCCC2	ZINC000016012683	553550909	/nfs/dbraw/zinc/55/09/09/553550909.db2.gz	MZCNIZVDJPVIRD-UNKHORCTSA-N	1	1	509.975	1.952	50	30		KDEAMO
N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@]31c3cc(Cl)ccc3NC1=O)CCCC2	ZINC000016012685	553550897	/nfs/dbraw/zinc/55/08/97/553550897.db2.gz	MZCNIZVDJPVIRD-PAXILDSZSA-N	1	1	509.975	1.952	50	30		KDEAMO
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO	ZINC000049778244	554325898	/nfs/dbraw/zinc/32/58/98/554325898.db2.gz	WGUJDBLMJBJUQU-VKRLOHBMSA-N	1	1	597.746	1.402	50	30	in-vitro	KDEAMO
C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	ZINC000096775074	553757201	/nfs/dbraw/zinc/75/72/01/553757201.db2.gz	UOORKPDTXVLLJA-ATIYNZHBSA-N	1	1	519.514	1.821	50	30		KDEAMO
C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	ZINC000096775074	553757199	/nfs/dbraw/zinc/75/71/99/553757199.db2.gz	UOORKPDTXVLLJA-ATIYNZHBSA-N	1	1	519.514	1.821	50	30		KDEAMO
C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	ZINC000096775075	553757175	/nfs/dbraw/zinc/75/71/75/553757175.db2.gz	UOORKPDTXVLLJA-GJZUVCINSA-N	1	1	519.514	1.821	50	30		KDEAMO
C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	ZINC000096775075	553757172	/nfs/dbraw/zinc/75/71/72/553757172.db2.gz	UOORKPDTXVLLJA-GJZUVCINSA-N	1	1	519.514	1.821	50	30		KDEAMO
N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)NCCc4cnc[nH]4)C[C@@H]32)cc1	ZINC000257184935	1066214322	/nfs/dbraw/zinc/21/43/22/1066214322.db2.gz	JADYZYUPNVIMOK-PTUXOGIPSA-N	1	1	512.636	1.716	50	30		KDEAMO
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO	ZINC000257358766	572322113	/nfs/dbraw/zinc/32/21/13/572322113.db2.gz	WGUJDBLMJBJUQU-OIOALHBISA-N	1	1	597.746	1.402	50	30		KDEAMO
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1CO	ZINC000257358767	572322109	/nfs/dbraw/zinc/32/21/09/572322109.db2.gz	WGUJDBLMJBJUQU-OMEDZACFSA-N	1	1	597.746	1.402	50	30		KDEAMO
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCS(=O)(=O)N2CCC[N@@H+](C)CC2)C[C@H]1C	ZINC000604404689	1066354534	/nfs/dbraw/zinc/35/45/34/1066354534.db2.gz	QSHJJPDEJKHZHU-MYYSRTQBSA-N	1	1	542.054	1.721	50	30		KDEAMO
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCS(=O)(=O)N2CCC[N@H+](C)CC2)C[C@H]1C	ZINC000604404689	1066354519	/nfs/dbraw/zinc/35/45/19/1066354519.db2.gz	QSHJJPDEJKHZHU-MYYSRTQBSA-N	1	1	542.054	1.721	50	30		KDEAMO
CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCC[N@@H+](Cc2ccccc2C#N)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O	ZINC000952857375	1066365880	/nfs/dbraw/zinc/36/58/80/1066365880.db2.gz	SPJXLQWIHNCUSV-FYXMTGPRSA-N	1	1	648.805	1.795	50	30		KDEAMO
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO	ZINC001500978133	1066419990	/nfs/dbraw/zinc/41/99/90/1066419990.db2.gz	WGUJDBLMJBJUQU-BGMIBQPFSA-N	1	1	597.746	1.402	50	30		KDEAMO
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H]1CO	ZINC001500978134	1066420066	/nfs/dbraw/zinc/42/00/66/1066420066.db2.gz	WGUJDBLMJBJUQU-LPCNAHTJSA-N	1	1	597.746	1.402	50	30		KDEAMO