smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC[C@]1(O)C[C@@]23C(=C1C(=O)[O-])C[C@@H](CC[C@H]2C)[C@@]31CN(C(=[NH2+])NCCNC)C=C[C@@H]1C[NH2+]C	ZINC000103524745	291455749	/nfs/dbraw/zinc/45/57/49/291455749.db2.gz	CBVLZMBEPOKKIC-XOSCCJLZSA-N	1	3	489.661	1.370	1	0	biogenic,in-vitro	JDAFHO
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C(=O)[C@H](C)N)CC2)CC1	ZINC000013439991	562962866	/nfs/dbraw/zinc/96/28/66/562962866.db2.gz	TZRQYFZALCUOSB-AWEZNQCLSA-N	1	3	451.999	1.711	1	0		JDAFHO
NCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O	ZINC000013527048	562971706	/nfs/dbraw/zinc/97/17/06/562971706.db2.gz	NLMOARPMHXZPTI-UHFFFAOYSA-N	1	3	453.934	1.535	1	0		JDAFHO
COC(=O)CCSn1cc(C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)OC)c2ccccc21	ZINC000029394239	563101913	/nfs/dbraw/zinc/10/19/13/563101913.db2.gz	AJVVWLNOIZJJRT-ZWKOTPCHSA-N	1	3	464.588	1.357	1	0		JDAFHO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c(C2CCCCC2)n1)C(=O)NCc1ccccc1	ZINC000045320713	563188108	/nfs/dbraw/zinc/18/81/08/563188108.db2.gz	SETQTLHNCBPQEJ-SFTDATJTSA-N	1	3	482.633	1.392	1	0		JDAFHO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1cnc(C2CCCCC2)[nH]1)C(=O)NCc1ccccc1	ZINC000045320713	563188111	/nfs/dbraw/zinc/18/81/11/563188111.db2.gz	SETQTLHNCBPQEJ-SFTDATJTSA-N	1	3	482.633	1.392	1	0		JDAFHO
COC(=O)CCSn1cc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)OC)c2ccccc21	ZINC000029394242	563101975	/nfs/dbraw/zinc/10/19/75/563101975.db2.gz	AJVVWLNOIZJJRT-ROUUACIJSA-N	1	3	464.588	1.357	1	0		JDAFHO
C[NH2+][C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	ZINC000040863046	563150511	/nfs/dbraw/zinc/15/05/11/563150511.db2.gz	KMHMGJITTBRABL-AWDZXFJFSA-N	1	3	477.609	1.338	1	0		JDAFHO
CC(C)(Cc1ccc(NC(=O)CCCNC(N)=[NH2+])cc1)[NH2+]C[C@@H](O)c1ccc([O-])c2c1OCC(=O)N2	ZINC000045298734	563185190	/nfs/dbraw/zinc/18/51/90/563185190.db2.gz	KRTHJCYGNSJFOY-LJQANCHMSA-N	1	3	498.584	1.569	1	0		JDAFHO
C[NH2+][C@@H](C)C(=O)N[C@H]1CN(C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	ZINC000040862896	563150409	/nfs/dbraw/zinc/15/04/09/563150409.db2.gz	LTSMFEKJLOPVQW-UQAQOTMJSA-N	1	3	491.636	1.680	1	0		JDAFHO
CCN[C@@H]1CN(c2nc(N3CCO[C@H]([NH2+]CC)C3)nc(N3CCCc4ccccc43)n2)CCO1	ZINC000058511670	563206834	/nfs/dbraw/zinc/20/68/34/563206834.db2.gz	YLEBUHQPMSSAGS-SFTDATJTSA-N	1	3	468.606	1.500	1	0		JDAFHO
Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCN1CC[NH2+]CC1	ZINC000026383351	563026890	/nfs/dbraw/zinc/02/68/90/563026890.db2.gz	HQXCMADUTJNPBS-QFIPXVFZSA-N	1	3	451.546	1.730	1	0		JDAFHO
C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccccc1	ZINC000027428214	563044077	/nfs/dbraw/zinc/04/40/77/563044077.db2.gz	XVGNAZNOVPHPDB-COPCDDAFSA-N	1	3	453.587	1.704	1	0		JDAFHO
CC(C)(Cc1ccc(NC(=O)CCCNC(N)=[NH2+])cc1)[NH2+]C[C@H](O)c1ccc([O-])c2c1OCC(=O)N2	ZINC000045298732	563185210	/nfs/dbraw/zinc/18/52/10/563185210.db2.gz	KRTHJCYGNSJFOY-IBGZPJMESA-N	1	3	498.584	1.569	1	0		JDAFHO
CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CC[NH2+]C2	ZINC000028863562	563083552	/nfs/dbraw/zinc/08/35/52/563083552.db2.gz	DEJXGNZNGZIZTD-UHFFFAOYSA-N	1	3	455.509	1.552	1	0		JDAFHO
Cc1ccc(CC(CN)(Cc2ccc(C)cc2)C(=O)N[C@@H](CCCCNC(N)=[NH2+])C(N)=O)cc1	ZINC000045323471	563188906	/nfs/dbraw/zinc/18/89/06/563188906.db2.gz	IFLPGODKGHBLCV-QFIPXVFZSA-N	1	3	466.630	1.657	1	0		JDAFHO
CNCCNC(=[NH2+])N1C=C[C@@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@]4(O)C[C@]32[C@@H](CC1)CCCCC4=O	ZINC000103524662	560051271	/nfs/dbraw/zinc/05/12/71/560051271.db2.gz	XHYNLKSMWHHRIX-YHGCVMHTSA-N	1	3	499.656	1.457	1	0	biogenic,in-vitro	JDAFHO
C[C@@H]1[NH2+][C@H](CC[C@H](O)CCCCCC[C@](O)(C[NH2+]C2(C)CCNCC2)CC(=O)[O-])CC[C@H]1O	ZINC000085488096	560075859	/nfs/dbraw/zinc/07/58/59/560075859.db2.gz	LLMKBXOUZILNSV-VUTAGKHMSA-N	1	3	471.683	1.907	1	0	biogenic,in-vitro	JDAFHO
C[C@@H]1[NH2+][C@H](CC[C@H](O)CCCCCC[C@](O)(CNC2(C)CC[NH2+]CC2)CC(=O)[O-])CC[C@H]1O	ZINC000085488096	560075860	/nfs/dbraw/zinc/07/58/60/560075860.db2.gz	LLMKBXOUZILNSV-VUTAGKHMSA-N	1	3	471.683	1.907	1	0	biogenic,in-vitro	JDAFHO
C[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(Cl)c(OCCSC(N)=[NH2+])oc(=O)c2c1	ZINC000028758473	563077980	/nfs/dbraw/zinc/07/79/80/563077980.db2.gz	WCRHBADCOIEQGN-IUCAKERBSA-N	1	3	455.924	1.242	1	0		JDAFHO
COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CC2CCN(C(=O)[C@@H](C)N)CC2)CC1	ZINC000013439989	562962920	/nfs/dbraw/zinc/96/29/20/562962920.db2.gz	TZRQYFZALCUOSB-CQSZACIVSA-N	1	3	451.999	1.711	1	0		JDAFHO
[NH3+]CCO[C@H]1CN[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1	ZINC000026652040	563032180	/nfs/dbraw/zinc/03/21/80/563032180.db2.gz	QMEIABCRIFQCEQ-JRFVFWCSSA-N	1	3	461.566	1.997	1	0		JDAFHO
COC(=O)CCSn1cc(C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)OC)c2ccccc21	ZINC000029394247	563101940	/nfs/dbraw/zinc/10/19/40/563101940.db2.gz	AJVVWLNOIZJJRT-MSOLQXFVSA-N	1	3	464.588	1.357	1	0		JDAFHO
COC(=O)CCSn1cc(C[C@@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)OC)c2ccccc21	ZINC000029394244	563101980	/nfs/dbraw/zinc/10/19/80/563101980.db2.gz	AJVVWLNOIZJJRT-QZTJIDSGSA-N	1	3	464.588	1.357	1	0		JDAFHO
CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])C(C)C	ZINC000013600935	562978268	/nfs/dbraw/zinc/97/82/68/562978268.db2.gz	RAEDHJWFVXNHIC-ZJZGAYNASA-N	1	3	468.642	1.769	1	0		JDAFHO
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1C[NH3+]	ZINC000039091380	563136184	/nfs/dbraw/zinc/13/61/84/563136184.db2.gz	XXJHZERDDCOFPK-FCRIMTMASA-N	1	3	491.636	1.843	1	0	in-vitro	JDAFHO
CN(C)CCNc1nc(NCC[NH+](C)C)nc(Sc2nnc3c4ccccc4n(C)c3n2)n1	ZINC000049820593	563204390	/nfs/dbraw/zinc/20/43/90/563204390.db2.gz	JFCRWFZUNADTGP-UHFFFAOYSA-N	1	3	467.607	1.800	1	0		JDAFHO