smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCOCC[NH+](C)C)CCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl	ZINC000014956166	561747635	/nfs/dbraw/zinc/74/76/35/561747635.db2.gz	JCENELKIRQPCKZ-UHFFFAOYSA-N	1	3	531.061	3.135	1	30		KGEFHO
CN1CCN(c2nc3ccc(/N=C/c4ccc(CCC[NH+](C)C)cc4)cc3nc2N2CCN(C)CC2)CC1	ZINC000026168085	561769464	/nfs/dbraw/zinc/76/94/64/561769464.db2.gz	YMUGDZBVYFDWNT-UQRQXUALSA-N	1	3	514.722	3.378	1	30		KGEFHO
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C[C@H](/C=C/[C@@H]([NH3+])CS)C(C)C	ZINC000026248307	561773647	/nfs/dbraw/zinc/77/36/47/561773647.db2.gz	VLAUMNSOOIYLJJ-VWHBKDDBSA-N	1	3	523.765	3.005	1	30		KGEFHO
C=CCNc1nc(NCC=C)nc(NC[C@H](O)CN2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000026572768	561798459	/nfs/dbraw/zinc/79/84/59/561798459.db2.gz	CVMPFOSAJSHJFD-VWLOTQADSA-N	1	3	540.716	3.346	1	30		KGEFHO
C=CCNc1nc(NCC=C)nc(NC[C@@H](O)CN2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000026572771	561798425	/nfs/dbraw/zinc/79/84/25/561798425.db2.gz	CVMPFOSAJSHJFD-RUZDIDTESA-N	1	3	540.716	3.346	1	30		KGEFHO
CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC[C@@H]([NH3+])CS	ZINC000026580124	561805455	/nfs/dbraw/zinc/80/54/55/561805455.db2.gz	GGXRPDHZBPPEEV-AAVWJAMMSA-N	1	3	548.819	3.314	1	30		KGEFHO
CCN(CC)CC#CCN1C(=O)N(CC#CC[NH+](CC)CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	ZINC000027883758	561889271	/nfs/dbraw/zinc/88/92/71/561889271.db2.gz	IPTLDBVQPZYILI-WZJLIZBTSA-N	1	3	572.794	3.359	1	30		KGEFHO
CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1	ZINC000028112602	561903236	/nfs/dbraw/zinc/90/32/36/561903236.db2.gz	CWBJELZFIFDKMX-UWPQIUOOSA-N	1	3	625.799	3.429	1	30		KGEFHO
Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C(C)(C)C(=O)N4CCN(C(=O)C[C@@H]([NH3+])CCCCNC(N)=[NH2+])CC4)c3Cl)c2n1	ZINC000049937649	562694984	/nfs/dbraw/zinc/69/49/84/562694984.db2.gz	JBCIXMUKKBZMMU-QHCPKHFHSA-N	1	3	735.739	3.318	1	30		KGEFHO
COc1ccc2c(c1OCc1cn(Cc3ccccc3C#N)nn1)C13CC[N@@H+](C)C(C2)C1C=C(OC)C(=O)C3	ZINC000084689339	562749347	/nfs/dbraw/zinc/74/93/47/562749347.db2.gz	OAFGGXFABFPGLN-FSGGQHMVSA-N	1	3	525.609	3.403	1	30		KGEFHO
COc1ccc2c(c1OCc1cn(Cc3ccccc3C#N)nn1)C13CC[N@H+](C)C(C2)C1C=C(OC)C(=O)C3	ZINC000084689339	562749346	/nfs/dbraw/zinc/74/93/46/562749346.db2.gz	OAFGGXFABFPGLN-FSGGQHMVSA-N	1	3	525.609	3.403	1	30		KGEFHO
CNCOc1c2cc3c4c1OC[C@@H](C4)[C@@H](CNC(=[NH2+])NCC(C)C)CC#C[C@@H](C3)[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626476	291784845	/nfs/dbraw/zinc/78/48/45/291784845.db2.gz	PLWNKXWBZWOQNW-CSFDVXDCSA-N	1	3	656.824	3.110	1	30	biogenic,in-vitro	KGEFHO
CNCOc1c2cc(c3c1OC[C@H](CCNC(=[NH2+])NCC(C)C)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626501	291784839	/nfs/dbraw/zinc/78/48/39/291784839.db2.gz	IJHCPSQQLPMGFT-QDPGVEIFSA-N	1	3	620.791	3.251	1	30	biogenic,in-vitro	KGEFHO
CNCOc1c2cc3c4c1OC[C@H](CCNC(N)=[NH2+])[C@H]4CCC[C@H]3C[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626565	291785106	/nfs/dbraw/zinc/78/51/06/291785106.db2.gz	GCXJGCMBTOZESS-AAOIWRJWSA-N	1	3	604.748	3.230	1	30	biogenic,in-vitro	KGEFHO
CNCOc1c2cc(c3c1OC[C@H]([C@H](CNC(N)=[NH2+])Cc1ccccc1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626569	291784843	/nfs/dbraw/zinc/78/48/43/291784843.db2.gz	YPPNVCBGHKBSDF-ILJQZKEFSA-N	1	3	654.808	3.433	1	30	biogenic,in-vitro	KGEFHO
COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNC1CCCC1)OC[C@H](CCNC(N)=[NH2+])C3)CC[C@@H](O)CC(=O)CC2	ZINC000085626578	291787119	/nfs/dbraw/zinc/78/71/19/291787119.db2.gz	KCGBWSLMFKJYAW-SKCUWOTOSA-N	1	3	618.775	3.277	1	30	biogenic,in-vitro	KGEFHO
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCS)[C@@H]1O)[C@@H]32	ZINC000095610418	562784379	/nfs/dbraw/zinc/78/43/79/562784379.db2.gz	UORIUGPNYUQZHH-JLYZPWSBSA-N	1	3	814.062	3.293	1	30		KGEFHO
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCS)[C@@H]1O)[C@@H]32	ZINC000095610418	562784378	/nfs/dbraw/zinc/78/43/78/562784378.db2.gz	UORIUGPNYUQZHH-JLYZPWSBSA-N	1	3	814.062	3.293	1	30		KGEFHO
CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC[C@H](C)c2ccccc2)cs1	ZINC000095615391	562787281	/nfs/dbraw/zinc/78/72/81/562787281.db2.gz	QRNATNCLXYEYEP-ACRCOBMYSA-N	1	3	763.985	3.429	1	30		KGEFHO
CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC[C@@H](C)c2ccccc2)cs1	ZINC000095615392	562787273	/nfs/dbraw/zinc/78/72/73/562787273.db2.gz	QRNATNCLXYEYEP-YRPFWFDPSA-N	1	3	763.985	3.429	1	30		KGEFHO
CN(CCC[NH+](C)C)c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21	ZINC000096176195	562792177	/nfs/dbraw/zinc/79/21/77/562792177.db2.gz	SWWNXLWTVZDQDZ-UHFFFAOYSA-N	1	3	544.606	3.287	1	30		KGEFHO
C[NH+](C)CCNc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21	ZINC000096176224	562792161	/nfs/dbraw/zinc/79/21/61/562792161.db2.gz	YSYBEPVNSDSLBP-UHFFFAOYSA-N	1	3	515.564	3.478	1	30		KGEFHO
C[NH+](C)CCCNc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21	ZINC000096176225	562792215	/nfs/dbraw/zinc/79/22/15/562792215.db2.gz	LOPPJBLJDKSKEB-UHFFFAOYSA-N	1	3	530.579	3.263	1	30		KGEFHO
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCS)[C@@H]1O)[C@@H]32	ZINC000169329007	562858446	/nfs/dbraw/zinc/85/84/46/562858446.db2.gz	UORIUGPNYUQZHH-ICJOCJBCSA-N	1	3	814.062	3.293	1	30		KGEFHO
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCS)[C@@H]1O)[C@@H]32	ZINC000169329007	562858445	/nfs/dbraw/zinc/85/84/45/562858445.db2.gz	UORIUGPNYUQZHH-ICJOCJBCSA-N	1	3	814.062	3.293	1	30		KGEFHO
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCC#N)[C@@H]1O)[C@@H]32	ZINC000169330652	562858714	/nfs/dbraw/zinc/85/87/14/562858714.db2.gz	CPVXWCMHCIJUQZ-XQKSVPLYSA-N	1	3	807.005	3.277	1	30		KGEFHO
CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCC#N)[C@@H]1O)[C@@H]32	ZINC000169330652	562858713	/nfs/dbraw/zinc/85/87/13/562858713.db2.gz	CPVXWCMHCIJUQZ-XQKSVPLYSA-N	1	3	807.005	3.277	1	30		KGEFHO
CN1CCC(N2C(=O)Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5[NH2+][C@@H]6CC[C@H]5C6)c(F)c4)cc32)CC1	ZINC000219322551	562878056	/nfs/dbraw/zinc/87/80/56/562878056.db2.gz	NQWFIIUUUKGYJY-MVPDCNEZSA-N	1	3	515.633	3.167	1	30		KGEFHO
CCCCCCCCCC[NH2+]CCCNC[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	ZINC000653716298	562908558	/nfs/dbraw/zinc/90/85/58/562908558.db2.gz	SHWNKCZGKUMISR-PSRUHSIGSA-N	1	3	530.747	3.470	1	30		KGEFHO
CCCCCCCCCC[NH2+]CCCNC[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	ZINC000653716299	562908547	/nfs/dbraw/zinc/90/85/47/562908547.db2.gz	SHWNKCZGKUMISR-XCQFYCGYSA-N	1	3	530.747	3.470	1	30		KGEFHO