smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@H+](CCc1ccccc1)Cc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1	ZINC000028113121	581093621	/nfs/dbraw/zinc/09/36/21/581093621.db2.gz	UONUIBHLDKGDTL-UHFFFAOYSA-N	1	0	424.508	4.308	1	0		HIAFRO
COc1ccc(NC(=O)c2ccc(-c3ccncc3)c(C)c2)cc1N1CC[NH+](C)CC1	ZINC000000598489	560178485	/nfs/dbraw/zinc/17/84/85/560178485.db2.gz	GNOXPYACARZYMW-UHFFFAOYSA-N	1	0	416.525	4.070	1	0	in-vitro	HIAFRO
CC[NH+]1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn32)CC1	ZINC000004980546	535743396	/nfs/dbraw/zinc/74/33/96/535743396.db2.gz	KNLBJJWWKPSMLJ-UHFFFAOYSA-N	1	0	401.489	4.344	3	0		HIAFRO
[NH3+]CCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCC1	ZINC000036184664	581098561	/nfs/dbraw/zinc/09/85/61/581098561.db2.gz	NGADEBBDUSTEJD-QHCPKHFHSA-N	1	0	412.484	4.225	1	0		HIAFRO
COc1ccccc1NC1CC[NH+](CCCCNC(=O)/C=C/c2ccccc2)CC1	ZINC000028869992	581096151	/nfs/dbraw/zinc/09/61/51/581096151.db2.gz	JAWKNWQXUPQJQD-BUHFOSPRSA-N	1	0	407.558	4.181	1	0		HIAFRO
COc1cccc(C(=O)NCCCC[NH+]2CCN(c3cccc4ccccc43)CC2)c1	ZINC000013492662	581096241	/nfs/dbraw/zinc/09/62/41/581096241.db2.gz	CQGCCVPXYLTEHT-UHFFFAOYSA-N	1	0	417.553	4.181	1	0		HIAFRO
CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(CN3CCCCC3=O)c2)CC1	ZINC000000598896	132228979	/nfs/dbraw/zinc/22/89/79/132228979.db2.gz	RTJRXNDVJCWGSK-UHFFFAOYSA-N	1	0	421.585	4.309	1	0		HIAFRO
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cnc5ccccc5c4)c3)cc12	ZINC000014957858	581091670	/nfs/dbraw/zinc/09/16/70/581091670.db2.gz	NRBLWRZCVUTONX-NRFANRHFSA-N	1	0	409.493	4.430	1	0		HIAFRO
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@@H+]1CCC[C@@H]2CCCC[C@@H]21	ZINC000013644896	581099543	/nfs/dbraw/zinc/09/95/43/581099543.db2.gz	WHNWGLBSXQAFNX-ICSRJNTNSA-N	1	0	420.561	4.298	1	0		HIAFRO
Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1	ZINC000027990550	581091339	/nfs/dbraw/zinc/09/13/39/581091339.db2.gz	VKPQQMZVJZDUTC-UHFFFAOYSA-N	1	0	415.538	4.312	1	0		HIAFRO
O=c1[nH]c2ccc(OC3CC[NH+](Cc4ccccc4)CC3)cc2c2c1CSCC2	ZINC000049793964	581101153	/nfs/dbraw/zinc/10/11/53/581101153.db2.gz	SEPPFUUHMIHNJR-UHFFFAOYSA-N	1	0	406.551	4.361	1	0		HIAFRO
Nc1cc2cccc3c2c(c1)C(=O)N(c1ccc(OCC[NH+]2CCCCC2)cc1)C3=O	ZINC000001648679	132247454	/nfs/dbraw/zinc/24/74/54/132247454.db2.gz	HKDJHWLQLZKDKT-UHFFFAOYSA-N	1	0	415.493	4.087	1	0		HIAFRO
CC(C)Oc1ccccc1N1CC[NH+](Cc2ccc(CN3CCCCC3=O)cc2)CC1	ZINC000000835560	519784598	/nfs/dbraw/zinc/78/45/98/519784598.db2.gz	AQMSXOSMVXZSPU-UHFFFAOYSA-N	1	0	421.585	4.309	1	0		HIAFRO
COc1cccc(OC)c1OCC[NH2+]C[C@@H]1Oc2ccccc2O[C@@H]1c1ccccc1	ZINC000014953623	560227764	/nfs/dbraw/zinc/22/77/64/560227764.db2.gz	UVEKKXRFQCNLQE-BJKOFHAPSA-N	1	0	421.493	4.254	1	0	in-vitro	HIAFRO
Cc1cccc(Cl)c1Nc1nc2cnc(N3C[C@@H](C)[NH2+][C@@H](C)C3)cc2n2cncc12	ZINC000013582054	581092875	/nfs/dbraw/zinc/09/28/75/581092875.db2.gz	MKSCFUMSRMTDBL-GASCZTMLSA-N	1	0	421.936	4.170	1	0		HIAFRO
CCOCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1	ZINC000013818088	581096075	/nfs/dbraw/zinc/09/60/75/581096075.db2.gz	ICAMBRIYAKJCIK-UHFFFAOYSA-N	1	0	400.520	4.058	1	0		HIAFRO
C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@@H]([C@H]2CC[C@@H]3CCC4(CCCC4)[C@@H]3[NH2+]2)[C@@]2(O)CN12	ZINC000085547761	291267842	/nfs/dbraw/zinc/26/78/42/291267842.db2.gz	JWRGEHATSYWSHI-YXGULLFVSA-N	1	0	408.586	4.086	1	0	biogenic,in-vitro	HIAFRO
COc1cccc(OC)c1OCC[NH2+]C[C@@H]1Oc2ccccc2O[C@H]1c1ccccc1	ZINC000001552565	560182091	/nfs/dbraw/zinc/18/20/91/560182091.db2.gz	UVEKKXRFQCNLQE-ZEQRLZLVSA-N	1	0	421.493	4.254	1	0	in-vitro	HIAFRO
O=c1[nH]c2cc(Nc3ccccc3)c(N3CC[NH2+]CC3)cc2n1CC1CCCCC1	ZINC000003942720	132269223	/nfs/dbraw/zinc/26/92/23/132269223.db2.gz	KDXLARCEIFDUMM-UHFFFAOYSA-N	1	0	405.546	4.063	1	0		HIAFRO
c1ccc(N2CC[NH+](CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1	ZINC000026574732	581092275	/nfs/dbraw/zinc/09/22/75/581092275.db2.gz	ZUXITOJFACOGFP-UHFFFAOYSA-N	1	0	413.525	4.216	1	0		HIAFRO
[NH3+]CCC[C@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCC1	ZINC000036184665	581098485	/nfs/dbraw/zinc/09/84/85/581098485.db2.gz	NGADEBBDUSTEJD-HSZRJFAPSA-N	1	0	412.484	4.225	1	0		HIAFRO
[NH3+]C1CCC(Nc2nc3c(ncn3C3CCCC3)c(NCc3ccccc3)n2)CC1	ZINC000003591113	560189045	/nfs/dbraw/zinc/18/90/45/560189045.db2.gz	JTVILUUAQWQWBK-UHFFFAOYSA-N	1	0	405.550	4.235	1	0	in-vitro	HIAFRO
CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCC[NH+](C)C)cc21	ZINC000049109970	581095391	/nfs/dbraw/zinc/09/53/91/581095391.db2.gz	IFGWYHGYNVGVRB-UHFFFAOYSA-N	1	0	416.472	4.054	1	0	in-man	HIAFRO
CCC[N@H+](CCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1	ZINC000028964151	581094327	/nfs/dbraw/zinc/09/43/27/581094327.db2.gz	JNTZATOMFKWPTP-VWLOTQADSA-N	1	0	407.602	4.174	1	0		HIAFRO
COc1c(C(=O)N[C@H]2CC[N@@H+](C3CCCC3)C2)cc(Br)c2ccccc21	ZINC000013862862	581096141	/nfs/dbraw/zinc/09/61/41/581096141.db2.gz	JBWREVQKLWMQCO-AWEZNQCLSA-N	1	0	417.347	4.358	1	0		HIAFRO
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@@H+]1CCC[C@@H]2CCCC[C@H]21	ZINC000058575930	581099561	/nfs/dbraw/zinc/09/95/61/581099561.db2.gz	WHNWGLBSXQAFNX-AZUAARDMSA-N	1	0	420.561	4.298	1	0		HIAFRO
O=c1[nH]c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2c2c1CSCC2	ZINC000049067008	581101255	/nfs/dbraw/zinc/10/12/55/581101255.db2.gz	KRTTZUJTZCNRDG-UHFFFAOYSA-N	1	0	420.578	4.403	1	0		HIAFRO
COCCn1cc(C(=O)N2CCC(c3cccc(C[NH3+])c3)CC2)c2cccc(C)c21	ZINC000028465134	581096623	/nfs/dbraw/zinc/09/66/23/581096623.db2.gz	ZJBOBFWQWAFFNT-UHFFFAOYSA-N	1	0	405.542	4.075	1	0		HIAFRO
CCC[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2cccc(C(N)=O)c2C1	ZINC000006745520	560206358	/nfs/dbraw/zinc/20/63/58/560206358.db2.gz	FTFDKAXJKYPQQO-SFHVURJKSA-N	1	0	409.505	4.054	1	0	in-vitro	HIAFRO
Cc1cccc(Cl)c1Nc1nc2cc(N3CC[NH+](C)CC3)ccc2n2cncc12	ZINC000013860337	581092867	/nfs/dbraw/zinc/09/28/67/581092867.db2.gz	KFXDFKOIKVEJBQ-UHFFFAOYSA-N	1	0	406.921	4.340	1	0		HIAFRO
Cc1cccc2c(=O)[nH]c(C3=C[C@H]([NH+]4CCN(c5ccc(Cl)cc5)CC4)CC3)nc12	ZINC000028954786	581093154	/nfs/dbraw/zinc/09/31/54/581093154.db2.gz	QJKXVFJNFCANON-HXUWFJFHSA-N	1	0	420.944	4.253	1	0		HIAFRO
Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1	ZINC000028004390	581091249	/nfs/dbraw/zinc/09/12/49/581091249.db2.gz	GTFAMAFLHCYXBR-UHFFFAOYSA-N	1	0	401.511	4.253	1	0		HIAFRO
O=Cc1ccc([C@@H](C2CCCC2)[C@H]2C[C@@H]([C@@H]3CC[C@@H]4CCC[C@@H]4[NH2+]3)[C@@]3(O)CN23)cc1	ZINC000085547796	291270290	/nfs/dbraw/zinc/27/02/90/291270290.db2.gz	BZPUEYCJDUYTDS-KWRPRFJXSA-N	1	0	408.586	4.086	1	0	biogenic,in-vitro	HIAFRO
COc1cccc(OC)c1OCC[NH2+]C[C@H]1Oc2ccccc2O[C@H]1c1ccccc1	ZINC000014953628	560227834	/nfs/dbraw/zinc/22/78/34/560227834.db2.gz	UVEKKXRFQCNLQE-RPWUZVMVSA-N	1	0	421.493	4.254	1	0	in-vitro	HIAFRO
CCCC[N@H+](CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1	ZINC000028476702	132492982	/nfs/dbraw/zinc/49/29/82/132492982.db2.gz	ARKDZCCIVLHVRD-RUZDIDTESA-N	1	0	407.602	4.174	1	0		HIAFRO
CC(=O)Nc1ccc(-c2cncc(OC[C@@H]([NH3+])Cc3c[nH]c4ccccc34)c2)cc1	ZINC000014957502	581096049	/nfs/dbraw/zinc/09/60/49/581096049.db2.gz	ZDDCPXDMNGMWAB-FQEVSTJZSA-N	1	0	400.482	4.137	1	0		HIAFRO
CCC[N@H+](CCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1	ZINC000028964145	581094293	/nfs/dbraw/zinc/09/42/93/581094293.db2.gz	JNTZATOMFKWPTP-RUZDIDTESA-N	1	0	407.602	4.174	1	0		HIAFRO
CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCC[NH+](C)C)c1ccccc1	ZINC000028951399	581095857	/nfs/dbraw/zinc/09/58/57/581095857.db2.gz	MRVUIEVIMFOBHX-JTHBVZDNSA-N	1	0	411.933	4.146	1	0		HIAFRO
Cc1cccc2c(=O)[nH]c(C3=C[C@@H]([NH+]4CCN(c5ccc(Cl)cc5)CC4)CC3)nc12	ZINC000028954783	581092991	/nfs/dbraw/zinc/09/29/91/581092991.db2.gz	QJKXVFJNFCANON-FQEVSTJZSA-N	1	0	420.944	4.253	1	0		HIAFRO
Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(N3CC[NH2+]CC3)cc2)cc1	ZINC000012353872	132358907	/nfs/dbraw/zinc/35/89/07/132358907.db2.gz	ODYADVKZTZANGH-BJKOFHAPSA-N	1	0	420.534	4.475	1	0		HIAFRO
C[NH+]1CCN(c2nc3ccccc3c(-c3ccccc3)c2CO[C@@H]2CCCO2)CC1	ZINC000013797079	132459430	/nfs/dbraw/zinc/45/94/30/132459430.db2.gz	QCGLXCFFWQYKLF-HSZRJFAPSA-N	1	0	403.526	4.307	1	0		HIAFRO
COc1c(C(=O)NC[C@@H]2CCC[N@@H+]2C2CCC2)cc(Br)c2ccccc21	ZINC000013862873	581096111	/nfs/dbraw/zinc/09/61/11/581096111.db2.gz	AFSSAOBKLVREBP-HNNXBMFYSA-N	1	0	417.347	4.358	1	0		HIAFRO
C[NH2+]C[C@H](O)c1ccc(O)c2c1C[C@@H]([C@@H]1OC[C@H](C)c3ncccc31)CC(C)(C)C2	ZINC000085510716	291264110	/nfs/dbraw/zinc/26/41/10/291264110.db2.gz	WLEJUQSLUFOHJJ-IPQITSKNSA-N	1	0	410.558	4.046	1	0	biogenic,in-vitro	HIAFRO
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@@H+]1CCC[C@H]2CCCC[C@@H]21	ZINC000013644900	581099532	/nfs/dbraw/zinc/09/95/32/581099532.db2.gz	WHNWGLBSXQAFNX-QUCCMNQESA-N	1	0	420.561	4.298	1	0		HIAFRO
O=Cc1ccc([C@H]([C@H]2C[C@@H]([C@@H]3CC[C@@H]4CCC[C@@H]4[NH2+]3)[C@@]3(O)CN23)C2CCCCC2)cc1	ZINC000085547793	291270302	/nfs/dbraw/zinc/27/03/02/291270302.db2.gz	YMSJVQLHYWQYGP-FQAKGODTSA-N	1	0	422.613	4.476	1	0	biogenic,in-vitro	HIAFRO
C[NH+]1CCN(c2cc3c(cc2Nc2ccccc2)[nH]c(=O)n3CC2CCCCC2)CC1	ZINC000003942717	132269199	/nfs/dbraw/zinc/26/91/99/132269199.db2.gz	OHZVAMGTHJQJRP-UHFFFAOYSA-N	1	0	419.573	4.405	1	0		HIAFRO
C[C@H]1CC(=O)N(C)c2c(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cccc21	ZINC000028528238	132493104	/nfs/dbraw/zinc/49/31/04/132493104.db2.gz	XMEJLZITUOYZLM-KRWDZBQOSA-N	1	0	420.582	4.131	1	0		HIAFRO