smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC=C)CC[C@]41[C@@]3(O)C2	ZINC000003914583	561684493	/nfs/dbraw/zinc/68/44/93/561684493.db2.gz	VNRBVZUXCWYGLS-ZQUSMLRHSA-N	2	1	633.745	3.376	1	30		KGEFMP
C=CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC=C)CC[C@]41[C@@]3(O)C2	ZINC000003914583	561684491	/nfs/dbraw/zinc/68/44/91/561684491.db2.gz	VNRBVZUXCWYGLS-ZQUSMLRHSA-N	2	1	633.745	3.376	1	30		KGEFMP
C=CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N\N=C1\CC[C@]2(O)[C@@H]4Cc6ccc(O)c7c6[C@]2(CC[N@H+]4CC=C)[C@H]1O7)[C@H]3O5	ZINC000008034985	561704296	/nfs/dbraw/zinc/70/42/96/561704296.db2.gz	AJPSBXJNFJCCBI-PZQVLSSCSA-N	2	1	650.776	3.275	1	30		KGEFMP
C=CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N\N=C1\CC[C@]2(O)[C@@H]4Cc6ccc(O)c7c6[C@]2(CC[N@@H+]4CC=C)[C@H]1O7)[C@H]3O5	ZINC000008034985	561704294	/nfs/dbraw/zinc/70/42/94/561704294.db2.gz	AJPSBXJNFJCCBI-PZQVLSSCSA-N	2	1	650.776	3.275	1	30		KGEFMP
C=CC[NH+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@]2(O)CC/C(=N/N=C1\CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@@H+]4CC=C)[C@@H]1O7)[C@@H]3O5	ZINC000008034985	561704292	/nfs/dbraw/zinc/70/42/92/561704292.db2.gz	AJPSBXJNFJCCBI-PZQVLSSCSA-N	2	1	650.776	3.275	1	30		KGEFMP
C=CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N\N=C1/CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@@H+]4CC=C)[C@@H]1O7)[C@H]3O5	ZINC000008195637	561705116	/nfs/dbraw/zinc/70/51/16/561705116.db2.gz	AJPSBXJNFJCCBI-TUGLKECWSA-N	2	1	650.776	3.275	1	30		KGEFMP
C[NH+](C)CCOCC[N@@H+](C)CCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl	ZINC000014956166	561747634	/nfs/dbraw/zinc/74/76/34/561747634.db2.gz	JCENELKIRQPCKZ-UHFFFAOYSA-N	2	1	531.061	3.135	1	30		KGEFMP
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NCC(=O)NCC[NH2+]CCO)cccc12	ZINC000026165831	561769168	/nfs/dbraw/zinc/76/91/68/561769168.db2.gz	VREZEIHYFGVWNG-UHFFFAOYSA-N	2	1	580.667	3.355	1	30		KGEFMP
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)C[N@H+]1C[C@H](/C=C/[C@@H]([NH3+])CS)C(C)C	ZINC000026248307	561773646	/nfs/dbraw/zinc/77/36/46/561773646.db2.gz	VLAUMNSOOIYLJJ-VWHBKDDBSA-N	2	1	523.765	3.005	1	30		KGEFMP
CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)[NH2+]C[C@@H]([NH3+])CS	ZINC000026580124	561805453	/nfs/dbraw/zinc/80/54/53/561805453.db2.gz	GGXRPDHZBPPEEV-AAVWJAMMSA-N	2	1	548.819	3.314	1	30		KGEFMP
C[NH2+]C(C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1)(c1ccccc1)c1ccccc1	ZINC000028117015	561903928	/nfs/dbraw/zinc/90/39/28/561903928.db2.gz	QGNHRVDOQNVKRK-UIOOFZCWSA-N	2	1	611.772	3.172	1	30		KGEFMP
C[NH2+]C(C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1)(c1ccccc1)c1ccccc1	ZINC000028117025	561903946	/nfs/dbraw/zinc/90/39/46/561903946.db2.gz	QGNHRVDOQNVKRK-FTJBHMTQSA-N	2	1	611.772	3.172	1	30		KGEFMP
Cn1cc(/C=C2\Oc3ccc(NC(=O)NCC[NH+](C)C)cc3C2=O)c2c1[nH+]ccc2N1C[C@H]2CC[C@@H](C1)O2	ZINC000049073047	562664286	/nfs/dbraw/zinc/66/42/86/562664286.db2.gz	QLZLMKFQCVKBLY-ZUVBNOIKSA-N	2	1	516.602	3.240	1	30		KGEFMP
C[NH2+]Cc1ccc(C#Cc2cc(-c3nn(CCC[NH+]4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1	ZINC000049694930	562669968	/nfs/dbraw/zinc/66/99/68/562669968.db2.gz	XDPTYEGBWHMTMF-UHFFFAOYSA-N	2	1	582.170	3.363	1	30		KGEFMP
CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH3+])cc4)c3)nn2CCC[NH+]2CCOCC2)C1	ZINC000049722988	562672838	/nfs/dbraw/zinc/67/28/38/562672838.db2.gz	BZCJFGLOIONAEU-UHFFFAOYSA-N	2	1	568.143	3.102	1	30		KGEFMP
NC(=O)[C@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])NC(=O)[C@@H]([NH3+])CC[NH+]=C(N1CCCC1)N1CCCC1	ZINC000071331914	562719329	/nfs/dbraw/zinc/71/93/29/562719329.db2.gz	SZHILRLVIWVXDF-UPVQGACJSA-N	2	1	606.753	3.005	1	30		KGEFMP
C=CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N\N=C1\CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@H+]4CC=C)[C@H]1O7)[C@@H]3O5	ZINC000072111930	562721986	/nfs/dbraw/zinc/72/19/86/562721986.db2.gz	AJPSBXJNFJCCBI-ACDAVLQGSA-N	2	1	650.776	3.275	1	30		KGEFMP
C=CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N\N=C1\CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@@H+]4CC=C)[C@H]1O7)[C@@H]3O5	ZINC000072111930	562721985	/nfs/dbraw/zinc/72/19/85/562721985.db2.gz	AJPSBXJNFJCCBI-ACDAVLQGSA-N	2	1	650.776	3.275	1	30		KGEFMP
C=CC[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N/N=C1\CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@@H+]4CC=C)[C@H]1O7)[C@@H]3O5	ZINC000072111930	562721984	/nfs/dbraw/zinc/72/19/84/562721984.db2.gz	AJPSBXJNFJCCBI-ACDAVLQGSA-N	2	1	650.776	3.275	1	30		KGEFMP
C[C@]12CC[NH2+][C@@H](C1)CC#C[C@@H](CC[C@@H]1CC[N@H+]3[C@@H](CC[C@H]4OCCC[C@@H]43)C1)C[C@@H](CO)CC[C@@](O)(CC(=O)[O-])C[NH2+]2	ZINC000085488005	560075943	/nfs/dbraw/zinc/07/59/43/560075943.db2.gz	LNJFRYRNOCBOQB-OHSLQISYSA-N	2	1	573.819	3.297	1	30	biogenic,in-vitro	KGEFMP
C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CC[C@H]3C#CC[C@@H]4C[C@@](C)(CC[NH2+]4)[NH2+]C[C@](O)(CC(=O)[O-])CCCC3)CC[N@@H+]12	ZINC000085488057	560075825	/nfs/dbraw/zinc/07/58/25/560075825.db2.gz	CSBLQYZPDXPWJA-HQWZRAQLSA-N	2	1	517.755	3.280	1	30	biogenic,in-vitro	KGEFMP
CC[C@@]1(CNC(=[NH2+])NC)C#C[C@H]2CCC[C@]3(C[NH2+]C)C[C@H](CC[NH2+]3)Oc3cc(ccc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1	ZINC000085627963	565160727	/nfs/dbraw/zinc/16/07/27/565160727.db2.gz	XTEGQJLUGKCYLW-BRRHSTDZSA-N	3	1	611.828	3.060	1	30	biogenic,in-vitro	KGEFMP
CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[NH+](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	562784377	/nfs/dbraw/zinc/78/43/77/562784377.db2.gz	UORIUGPNYUQZHH-JLYZPWSBSA-N	2	1	814.062	3.293	1	30		KGEFMP
CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[NH+](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	562784376	/nfs/dbraw/zinc/78/43/76/562784376.db2.gz	UORIUGPNYUQZHH-JLYZPWSBSA-N	2	1	814.062	3.293	1	30		KGEFMP
CC[C@]12C=CC[NH+]3CC[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	562784375	/nfs/dbraw/zinc/78/43/75/562784375.db2.gz	UORIUGPNYUQZHH-JLYZPWSBSA-N	2	1	814.062	3.293	1	30		KGEFMP
CC(=NNC(N)=[NH2+])c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc[n+](C)c4)cc3)cc2)cc1	ZINC000095891253	562790234	/nfs/dbraw/zinc/79/02/34/562790234.db2.gz	GEWOYGQRGYOSOB-UHFFFAOYSA-O	2	1	549.615	3.475	1	30		KGEFMP
C[C@H]1[C@H](O)CC[C@H]2C[C@H](CC[C@H]3C#CC[C@@H]4C[C@@](C)(CC[NH2+]4)[NH2+]C[C@](O)(CC(=O)[O-])CCCC3)C=C[N@@H+]12	ZINC000103572737	560052009	/nfs/dbraw/zinc/05/20/09/560052009.db2.gz	JOVGQAZSZQOBFN-UXXJKBRASA-N	2	1	515.739	3.404	1	30	biogenic,in-vitro	KGEFMP
COc1ccc(N2CCC[C@H]2C(=O)NC(=[NH2+])NCc2cc(Cl)c(NC(=O)C[NH+](C)C)c(Cl)c2)cc1	ZINC000142834590	562834347	/nfs/dbraw/zinc/83/43/47/562834347.db2.gz	BHYMGGCQSHAYDO-FQEVSTJZSA-N	2	1	521.449	3.102	1	30		KGEFMP
CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#C[C@@H]3CCC[C@H]4C[C@@H](CC[NH2+]4)Oc4cc(ccc4O)C[C@H]31)CC[N@@H+]1C[C@@H]3C[C@@H](CN(C3)C[NH+]=C(N)NC2)C1	ZINC000150348852	565202124	/nfs/dbraw/zinc/20/21/24/565202124.db2.gz	LTVYBODGQYNQSH-UJPUAGCDSA-N	3	1	690.930	3.046	1	30	biogenic,in-vitro	KGEFMP
CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](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	562858444	/nfs/dbraw/zinc/85/84/44/562858444.db2.gz	UORIUGPNYUQZHH-ICJOCJBCSA-N	2	1	814.062	3.293	1	30		KGEFMP
CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](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	562858443	/nfs/dbraw/zinc/85/84/43/562858443.db2.gz	UORIUGPNYUQZHH-ICJOCJBCSA-N	2	1	814.062	3.293	1	30		KGEFMP
CC[C@]12C=CC[NH+]3CC[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	562858442	/nfs/dbraw/zinc/85/84/42/562858442.db2.gz	UORIUGPNYUQZHH-ICJOCJBCSA-N	2	1	814.062	3.293	1	30		KGEFMP
CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](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	562858712	/nfs/dbraw/zinc/85/87/12/562858712.db2.gz	CPVXWCMHCIJUQZ-XQKSVPLYSA-N	2	1	807.005	3.277	1	30		KGEFMP
CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](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	562858711	/nfs/dbraw/zinc/85/87/11/562858711.db2.gz	CPVXWCMHCIJUQZ-XQKSVPLYSA-N	2	1	807.005	3.277	1	30		KGEFMP
CC[C@]12C=CC[NH+]3CC[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	562858710	/nfs/dbraw/zinc/85/87/10/562858710.db2.gz	CPVXWCMHCIJUQZ-XQKSVPLYSA-N	2	1	807.005	3.277	1	30		KGEFMP
CC(C)[NH+]1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4[NH2+][C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1	ZINC000220830424	562878662	/nfs/dbraw/zinc/87/86/62/562878662.db2.gz	AAGFQGZDVAUKDA-VBZBYZBJSA-N	2	1	523.678	3.412	1	30		KGEFMP
N#CNC(=NCCCCNC(=O)c1ccc([N+](=O)NC#N)cc1)NCCCOc1cccc(C[NH+]2CCCCC2)c1	ZINC000377578533	562895906	/nfs/dbraw/zinc/89/59/06/562895906.db2.gz	GGDCBWOZVMQAHM-UHFFFAOYSA-O	2	1	560.683	3.064	1	30		KGEFMP