smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/[NH+]=C1\S[C@H](c2ccccc2)S[C@H](c2ccccc2)N1C	ZINC000004313923	181096282	/nfs/dbraw/zinc/09/62/82/181096282.db2.gz	NXRDHIHFDYSEAH-NGITZIGVSA-N	1	1	314.479	4.782	50	30		DJEAMO
CC[N@@H+](Cc1cccc2cccnc21)[C@@H](C)c1ccc(C#N)cc1	ZINC000042741872	183304390	/nfs/dbraw/zinc/30/43/90/183304390.db2.gz	HEBYVJJHDXLFFY-INIZCTEOSA-N	1	1	315.420	4.690	50	30		DJEAMO
Cc1ccsc1C[N@@H+](Cc1cn2ccccc2c1C#N)C(C)C	ZINC000058415796	184115258	/nfs/dbraw/zinc/11/52/58/184115258.db2.gz	XREBTIUYPHRWEE-UHFFFAOYSA-N	1	1	323.465	4.592	50	30		DJEAMO
CC(/C=C1\SC[C@@](C)(O)N1c1ccccc1)=[NH+]c1ccccc1	ZINC000334157281	257261946	/nfs/dbraw/zinc/26/19/46/257261946.db2.gz	XMAGPDXIOMDNKB-WSSLBDGDSA-N	1	1	324.449	4.582	50	30		DJEAMO
C/[NH+]=C1/S[C@H](c2ccccc2)S[C@H](c2ccccc2)N1C	ZINC000135653179	563594070	/nfs/dbraw/zinc/59/40/70/563594070.db2.gz	NXRDHIHFDYSEAH-OOOBVYKPSA-N	1	1	314.479	4.782	50	30		DJEAMO
C=CC[NH+](CC=C)Cc1c(C)[nH]c2ccc(CCCC)cc2c1=O	ZINC000008717214	563949948	/nfs/dbraw/zinc/94/99/48/563949948.db2.gz	WMQANWPMCQLKEY-UHFFFAOYSA-N	1	1	324.468	4.765	50	30		DJEAMO
COc1ccc(C/[NH+]=C2/CCCc3c4ccccc4[nH]c32)cc1	ZINC000004002397	181061442	/nfs/dbraw/zinc/06/14/42/181061442.db2.gz	GHPXHXLVAWJDEL-VZCXRCSSSA-N	1	1	304.393	4.502	50	30		DJEAMO
Cc1ccc(/C=[NH+]/CCc2cnc(-c3ccccc3)s2)cc1	ZINC000019941858	182168049	/nfs/dbraw/zinc/16/80/49/182168049.db2.gz	FIBQFMMCGPIDHG-DEDYPNTBSA-N	1	1	306.434	4.780	50	30		DJEAMO
CC[N@@H+](Cc1cccc2cccnc21)[C@H](C)c1ccc(C#N)cc1	ZINC000042741875	183304413	/nfs/dbraw/zinc/30/44/13/183304413.db2.gz	HEBYVJJHDXLFFY-MRXNPFEDSA-N	1	1	315.420	4.690	50	30		DJEAMO
C=CCc1cc(Cl)ccc1OCCC[N@@H+]1CCC[C@H](C)C1	ZINC000002825140	519131714	/nfs/dbraw/zinc/13/17/14/519131714.db2.gz	TXVXBXYDGODDEU-HNNXBMFYSA-N	1	1	307.865	4.569	50	30		DJEAMO
C/[NH+]=C1\S[C@H](c2ccccc2)S[C@@H](c2ccccc2)N1C	ZINC000012374300	563727992	/nfs/dbraw/zinc/72/79/92/563727992.db2.gz	NXRDHIHFDYSEAH-VAVLMQFESA-N	1	1	314.479	4.782	50	30		DJEAMO
N#Cc1ccccc1C[N@@H+](Cc1cccnc1)C1CCCCCC1	ZINC000063845042	563863692	/nfs/dbraw/zinc/86/36/92/563863692.db2.gz	MUCXVZWHLJARSB-UHFFFAOYSA-N	1	1	319.452	4.678	50	30		DJEAMO
N#Cc1cccc(C[N@@H+](C2CC2)[C@H]2CCCc3ccccc32)c1	ZINC000095373515	563931212	/nfs/dbraw/zinc/93/12/12/563931212.db2.gz	VSOQCOJKVKGNSJ-NRFANRHFSA-N	1	1	302.421	4.600	50	30		DJEAMO
C=CCc1cccc(C)c1OCCCC[N@@H+]1CCC[C@@H](C)C1	ZINC000002822972	519141834	/nfs/dbraw/zinc/14/18/34/519141834.db2.gz	RYRZTCFJGJRRLE-QGZVFWFLSA-N	1	1	301.474	4.614	50	30		DJEAMO
CCCCCCCCC[C@@H](C)COC(=O)C[NH+]1CCCCC1	ZINC000097951763	563495073	/nfs/dbraw/zinc/49/50/73/563495073.db2.gz	YVNGBCIYEHIWQC-GOSISDBHSA-N	1	1	311.510	4.792	50	30		DJEAMO
CC(C)(C)C1=CC(=[NH+]c2ccccc2N)C=C(C(C)(C)C)C1O	ZINC000000206100	563611586	/nfs/dbraw/zinc/61/15/86/563611586.db2.gz	PACSNHRNLOQLFU-UHFFFAOYSA-N	1	1	312.457	4.661	50	30		DJEAMO
C=CCc1cc(Cl)ccc1OCCC[N@@H+]1CCC[C@@H](C)C1	ZINC000002825141	519131524	/nfs/dbraw/zinc/13/15/24/519131524.db2.gz	TXVXBXYDGODDEU-OAHLLOKOSA-N	1	1	307.865	4.569	50	30		DJEAMO
C[C@@H]1CCC[N@@H+](CCC(C#N)(c2ccccc2)c2ccccc2)C1	ZINC000012857677	563845500	/nfs/dbraw/zinc/84/55/00/563845500.db2.gz	QIILCQMNALMCCF-LJQANCHMSA-N	1	1	318.464	4.618	50	30		DJEAMO
C/[NH+]=C1\S[C@@H](c2ccccc2)S[C@@H](c2ccccc2)N1C	ZINC000004313916	181096736	/nfs/dbraw/zinc/09/67/36/181096736.db2.gz	NXRDHIHFDYSEAH-MAUACMKFSA-N	1	1	314.479	4.782	50	30		DJEAMO
CC(/C=C1/SC[C@](C)(O)N1c1ccccc1)=[NH+]c1ccccc1	ZINC000334157280	257261752	/nfs/dbraw/zinc/26/17/52/257261752.db2.gz	XMAGPDXIOMDNKB-MTFIYRBLSA-N	1	1	324.449	4.582	50	30		DJEAMO
c1ccc(NC/C(Nc2ccccc2)=[NH+]/c2ccccc2)cc1	ZINC000012588351	526460903	/nfs/dbraw/zinc/46/09/03/526460903.db2.gz	XOJCLXSBWHIEGH-UHFFFAOYSA-N	1	1	301.393	4.941	50	30		DJEAMO
C=CC[C@@H]1CC=C[C@@H](C)[N@@H+]1Cc1nc(-c2ccc(C)o2)oc1C	ZINC000011839318	563838091	/nfs/dbraw/zinc/83/80/91/563838091.db2.gz	GDKJJUIYOHPGQQ-CZUORRHYSA-N	1	1	312.413	4.647	50	30		DJEAMO
C[C@H]1CCC[N@@H+](CCC(C#N)(c2ccccc2)c2ccccc2)C1	ZINC000012857686	563845452	/nfs/dbraw/zinc/84/54/52/563845452.db2.gz	QIILCQMNALMCCF-IBGZPJMESA-N	1	1	318.464	4.618	50	30		DJEAMO
CCCCN(C=[NH+]c1nc2ccc(Cl)cc2[nH]1)CCCC	ZINC000252626090	563919280	/nfs/dbraw/zinc/91/92/80/563919280.db2.gz	QWAADZQWUFDKGU-UHFFFAOYSA-N	1	1	306.841	4.778	50	30		DJEAMO
C#CC[N@@H+](C)CC/C=C1\c2ccccc2CSc2ccccc21	ZINC000019802454	182152012	/nfs/dbraw/zinc/15/20/12/182152012.db2.gz	WWRPLVWTWTUOKJ-XDHOZWIPSA-N	1	1	319.473	4.679	50	30		DJEAMO
C=CCc1cc(Cl)ccc1OCCCC[N@@H+]1CCC[C@@H](C)C1	ZINC000002823346	519132292	/nfs/dbraw/zinc/13/22/92/519132292.db2.gz	NTYJHIIDXRXLPH-MRXNPFEDSA-N	1	1	321.892	4.959	50	30		DJEAMO
C[N@@H+](Cc1ccsc1)Cc1ccc(-c2ccccc2C#N)cc1	ZINC000032899548	563410341	/nfs/dbraw/zinc/41/03/41/563410341.db2.gz	VRYCFBPORFMQHV-UHFFFAOYSA-N	1	1	318.445	4.919	50	30		DJEAMO
C[N@@H+](Cc1ccc(C#N)cc1)C(c1ccccc1)c1ccccc1	ZINC000015292698	563803696	/nfs/dbraw/zinc/80/36/96/563803696.db2.gz	BLOJHKUFUAFFRL-UHFFFAOYSA-N	1	1	312.416	4.780	50	30		DJEAMO
C/[NH+]=C1\S[C@@H](c2ccccc2)S[C@H](c2ccccc2)N1C	ZINC000004313919	181096486	/nfs/dbraw/zinc/09/64/86/181096486.db2.gz	NXRDHIHFDYSEAH-ZMKIWPPZSA-N	1	1	314.479	4.782	50	30		DJEAMO
COc1ccc(/C=[NH+]/CC2(c3ccccc3)CCCC2)cc1OC	ZINC000000507028	523437915	/nfs/dbraw/zinc/43/79/15/523437915.db2.gz	KGIIJQKCQMPIAL-PXLXIMEGSA-N	1	1	323.436	4.635	50	30		DJEAMO
CN(C)c1ccc([NH+]=C/C=C2/N(C)c3ccccc3C2(C)C)cc1	ZINC000252616099	563917904	/nfs/dbraw/zinc/91/79/04/563917904.db2.gz	JWYJYJWDFHHNRC-ZFQGXMPGSA-N	1	1	319.452	4.766	50	30		DJEAMO
N#Cc1cccc(C[N@@H+](C2CC2)[C@@H]2CCCc3ccccc32)c1	ZINC000095373516	563931187	/nfs/dbraw/zinc/93/11/87/563931187.db2.gz	VSOQCOJKVKGNSJ-OAQYLSRUSA-N	1	1	302.421	4.600	50	30		DJEAMO
C=CCOc1ccc(C[N@H+](C)[C@H](C)c2ccccn2)cc1CC=C	ZINC000055575370	519034296	/nfs/dbraw/zinc/03/42/96/519034296.db2.gz	FISZJZUVLQLOIT-QGZVFWFLSA-N	1	1	322.452	4.568	50	30		DJEAMO
CCCCCCCCC[C@H](C)COC(=O)C[NH+]1CCCCC1	ZINC000097951764	563494955	/nfs/dbraw/zinc/49/49/55/563494955.db2.gz	YVNGBCIYEHIWQC-SFHVURJKSA-N	1	1	311.510	4.792	50	30		DJEAMO
C#CC[N@H+](Cc1nc(-c2ccccc2C)oc1C)C1CCCCC1	ZINC000014965749	563839422	/nfs/dbraw/zinc/83/94/22/563839422.db2.gz	NIWYRCXSEPVCLK-UHFFFAOYSA-N	1	1	322.452	4.726	50	30		DJEAMO
CN(C)c1ccc([NH+]=C/C=C2\N(C)c3ccccc3C2(C)C)cc1	ZINC000252616098	256614131	/nfs/dbraw/zinc/61/41/31/256614131.db2.gz	JWYJYJWDFHHNRC-GKRQJNALSA-N	1	1	319.452	4.766	50	30		DJEAMO
C=CCOc1ccc(C[N@H+](C)[C@@H](C)c2ccccn2)cc1CC=C	ZINC000055575369	519033094	/nfs/dbraw/zinc/03/30/94/519033094.db2.gz	FISZJZUVLQLOIT-KRWDZBQOSA-N	1	1	322.452	4.568	50	30		DJEAMO
C=CCc1cc(Cl)ccc1OCCCC[N@@H+]1CCC[C@H](C)C1	ZINC000002823345	519131673	/nfs/dbraw/zinc/13/16/73/519131673.db2.gz	NTYJHIIDXRXLPH-INIZCTEOSA-N	1	1	321.892	4.959	50	30		DJEAMO
C/[NH+]=C1/S[C@H](c2ccccc2)S[C@@H](c2ccccc2)N1C	ZINC000135653147	563594034	/nfs/dbraw/zinc/59/40/34/563594034.db2.gz	NXRDHIHFDYSEAH-WHROQEIASA-N	1	1	314.479	4.782	50	30		DJEAMO
C=CC[N@@H+](CCc1ccccc1)Cc1nc2ccccc2s1	ZINC000060168336	563819978	/nfs/dbraw/zinc/81/99/78/563819978.db2.gz	JQBZDHCSXOXXAQ-UHFFFAOYSA-N	1	1	308.450	4.527	50	30		DJEAMO
CN(C)/C=[NH+]/c1c(/N=N/c2ccccc2)c2ccccc2n1C	ZINC000004729018	181143570	/nfs/dbraw/zinc/14/35/70/181143570.db2.gz	POKUDLWJPZPFIS-NFRJKQOXSA-N	1	1	305.385	4.815	50	30		DJEAMO
CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	ZINC000017654940	182085089	/nfs/dbraw/zinc/08/50/89/182085089.db2.gz	IGRBOGLDQXBDPE-FQEVSTJZSA-N	1	1	303.514	4.882	50	30		DJEAMO
C=CCc1cccc(C)c1OCCCC[N@@H+]1CCC[C@H](C)C1	ZINC000002822974	519141257	/nfs/dbraw/zinc/14/12/57/519141257.db2.gz	RYRZTCFJGJRRLE-KRWDZBQOSA-N	1	1	301.474	4.614	50	30		DJEAMO
COc1ccc([C@H]2CCCCC[N@H+]2Cc2ccccc2C#N)cc1	ZINC000057620330	563942163	/nfs/dbraw/zinc/94/21/63/563942163.db2.gz	PBKIMWXEFMIOID-OAQYLSRUSA-N	1	1	320.436	4.684	50	30		DJEAMO
C[NH+]=C(Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1	ZINC000005184619	181214463	/nfs/dbraw/zinc/21/44/63/181214463.db2.gz	NADQAYMPDNVCHO-UHFFFAOYSA-N	1	1	312.722	4.847	50	30		DJEAMO
Nc1ccc(Cl)cc1C(=[NH+]Nc1ccccc1)c1ccccc1	ZINC000015938902	182026143	/nfs/dbraw/zinc/02/61/43/182026143.db2.gz	VNBCHAOILZTKRH-FCDQGJHFSA-N	1	1	321.811	4.787	50	30		DJEAMO
CC(C)(CCC#N)CNc1cc(CCc2ccccc2)cc[nH+]1	ZINC000225491193	257274404	/nfs/dbraw/zinc/27/44/04/257274404.db2.gz	ZYAWHUWXERXJPX-UHFFFAOYSA-N	1	1	307.441	4.609	50	30		DJEAMO
C=CC/[NH+]=C(\SCC)N(Cc1ccccc1)Cc1ccccc1	ZINC000017066530	518684064	/nfs/dbraw/zinc/68/40/64/518684064.db2.gz	XWEPUBZREFKCNE-MRCUWXFGSA-N	1	1	324.493	4.984	50	30		DJEAMO
CC(C)(C)C1=CC(=C[NH+]=C2C=CC(=O)C=C2)C=C(C(C)(C)C)C1=O	ZINC000101010789	563848577	/nfs/dbraw/zinc/84/85/77/563848577.db2.gz	BETNXDAUOQQBHN-UHFFFAOYSA-N	1	1	323.436	4.534	50	30		DJEAMO
N#Cc1cccc(Nc2c3c([nH+]c4ccc(Cl)cc42)CCC3)c1	ZINC000004924242	181173470	/nfs/dbraw/zinc/17/34/70/181173470.db2.gz	GEGUDXRAQRFTCL-UHFFFAOYSA-N	1	1	319.795	4.992	50	30		DJEAMO
C=CCC1(CC=C)CCCC[N@@H+]1Cc1nc(CCC(C)C)no1	ZINC000012202593	257263262	/nfs/dbraw/zinc/26/32/62/257263262.db2.gz	LAZCNBUGSWIWNN-UHFFFAOYSA-N	1	1	317.477	4.535	50	30		DJEAMO
C#CC[N@@H+](C)CC/C=C1/c2ccccc2CSc2ccccc21	ZINC000001009362	340391996	/nfs/dbraw/zinc/39/19/96/340391996.db2.gz	WWRPLVWTWTUOKJ-UNOMPAQXSA-N	1	1	319.473	4.679	50	30		DJEAMO
CCCCCCCCC(=O)OC[C@@H]1CCC[N@H+]2CCCC[C@H]12	ZINC000070669951	519973267	/nfs/dbraw/zinc/97/32/67/519973267.db2.gz	RPHGKFIOPZJSMT-ZWKOTPCHSA-N	1	1	309.494	4.545	50	30	biogenic	DJEAMO
C=CC/[NH+]=C(/SCC)N(Cc1ccccc1)Cc1ccccc1	ZINC000106304186	563680902	/nfs/dbraw/zinc/68/09/02/563680902.db2.gz	XWEPUBZREFKCNE-QZQOTICOSA-N	1	1	324.493	4.984	50	30		DJEAMO
C[NH+]=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1	ZINC000020404802	182215128	/nfs/dbraw/zinc/21/51/28/182215128.db2.gz	VPTRPFRBUBPALC-UHFFFAOYSA-N	1	1	313.615	4.945	50	30		DJEAMO
C=CCOc1ccccc1C[N@@H+]1CC=C(c2ccc(F)cc2)CC1	ZINC000004986185	563450373	/nfs/dbraw/zinc/45/03/73/563450373.db2.gz	UCLUZWZGIDPAFK-UHFFFAOYSA-N	1	1	323.411	4.680	50	30		DJEAMO
N#Cc1ccc(F)c(C[NH2+]C(c2ccccc2)c2ccccc2)c1	ZINC000014901494	563702436	/nfs/dbraw/zinc/70/24/36/563702436.db2.gz	NDHVBSLHZHZCMB-UHFFFAOYSA-N	1	1	316.379	4.577	50	30		DJEAMO
C[N@@H+](CC#CCC(c1ccccc1)c1ccccc1)C(C)(C)C	ZINC000004828695	181157925	/nfs/dbraw/zinc/15/79/25/181157925.db2.gz	HFBVLGXCYLGKMD-UHFFFAOYSA-N	1	1	305.465	4.942	50	30		DJEAMO
CC(/C=C1\SC[C@](C)(O)N1c1ccccc1)=[NH+]c1ccccc1	ZINC000334157279	257261839	/nfs/dbraw/zinc/26/18/39/257261839.db2.gz	XMAGPDXIOMDNKB-BATOSASMSA-N	1	1	324.449	4.582	50	30		DJEAMO
Cc1cc2c(cc1C)C(Nc1ccc(F)c(F)c1)=[NH+]C(C)(C)C2	ZINC000000077995	563523493	/nfs/dbraw/zinc/52/34/93/563523493.db2.gz	XIWDXLUKDNYCFQ-UHFFFAOYSA-N	1	1	314.379	4.584	50	30		DJEAMO
COc1ccc([C@@H]2CCCCC[N@H+]2Cc2ccccc2C#N)cc1	ZINC000057620328	563942107	/nfs/dbraw/zinc/94/21/07/563942107.db2.gz	PBKIMWXEFMIOID-NRFANRHFSA-N	1	1	320.436	4.684	50	30		DJEAMO