smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(NC[C@@H]2CC[C@]3(COCCN(CCc4ccccc4)C3)O2)nc1	ZINC000306142941	206207170	/nfs/dbraw/zinc/20/71/70/206207170.db2.gz	XOTFPNRAMRBLIV-GMAHTHKFSA-N	0	3	392.503	2.858	40	30		GFEBHN
CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCN(C)CC1	ZINC000059489983	570659159	/nfs/dbraw/zinc/65/91/59/570659159.db2.gz	KIUJUAMIRNOEJI-UHFFFAOYSA-N	0	3	397.501	2.509	40	30		GFEBHN
C#CCOc1ccccc1CN1C[C@@H]2C[C@@H](O)CN2C[C@@H]1Cc1ccccc1	ZINC000022917220	570296881	/nfs/dbraw/zinc/29/68/81/570296881.db2.gz	VCUYWCSRDSHDAW-RJGXRXQPSA-N	0	3	376.500	2.561	40	30		GFEBHN
C=CCN1CC[C@@]2(CN(Cc3ccc4c(c3)OCO4)C[C@H]2c2nccs2)C1=O	ZINC000306137278	570311842	/nfs/dbraw/zinc/31/18/42/570311842.db2.gz	QRNLAZVSQIAAGS-KKSFZXQISA-N	0	3	397.500	2.876	40	30		GFEBHN
O=C1c2ccccc2C(=O)N1CCCN1C[C@@H]2C[C@@H](Cc3c(O)cccc32)C1	ZINC000096517743	570754107	/nfs/dbraw/zinc/75/41/07/570754107.db2.gz	WTYVJNBYFNAPMW-TWOQFEAHSA-N	0	3	376.456	2.696	40	30		GFEBHN
C#CCOc1cccc(C[N@H+]2CC[C@@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)c1	ZINC000019014266	570282101	/nfs/dbraw/zinc/28/21/01/570282101.db2.gz	CPSGFUQKYJAUPP-LJQANCHMSA-N	0	3	386.455	2.833	40	30		GFEBHN
C#CCOc1cccc(C[N@@H+]2CC[C@@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)c1	ZINC000019014266	570282103	/nfs/dbraw/zinc/28/21/03/570282103.db2.gz	CPSGFUQKYJAUPP-LJQANCHMSA-N	0	3	386.455	2.833	40	30		GFEBHN
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1	ZINC000020503941	291117555	/nfs/dbraw/zinc/11/75/55/291117555.db2.gz	YFPKXEWXEDDTGO-JENIJYKNSA-N	0	3	386.565	2.805	40	30	biogenic,in-vitro	GFEBHN
C=C(C)CN1CCN(Cc2cn(CC(=O)N3CCCC3)c3ccccc23)CC1	ZINC000022574168	518603319	/nfs/dbraw/zinc/60/33/19/518603319.db2.gz	QNVULRUZGVMQAE-UHFFFAOYSA-N	0	3	380.536	2.957	40	30		GFEBHN
N#CC1CCCCOCCOCCOCCOCCOCCCCCC1=O	ZINC000005566697	570446494	/nfs/dbraw/zinc/44/64/94/570446494.db2.gz	WFGWLIQLDDANDC-IBGZPJMESA-N	0	3	385.501	2.523	40	30		GFEBHN
CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCC[C@@H](C(=O)OCC)C1	ZINC000169292957	136197027	/nfs/dbraw/zinc/19/70/27/136197027.db2.gz	WJHMSNNJLVHLAU-CABCVRRESA-N	0	3	396.447	2.580	40	30		GFEBHN
CN(C)CCNc1nc(Nc2cccc(F)c2C#N)cc(-c2ccccc2)n1	ZINC000329071743	206243466	/nfs/dbraw/zinc/24/34/66/206243466.db2.gz	ZSKYHWJHQCBUFB-UHFFFAOYSA-N	0	3	376.439	2.715	40	30		GFEBHN
CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCC[C@H](C(=O)OCC)C1	ZINC000004111077	220682744	/nfs/dbraw/zinc/68/27/44/220682744.db2.gz	WJHMSNNJLVHLAU-LSDHHAIUSA-N	0	3	396.447	2.580	40	30		GFEBHN
C=CCN1CC[C@@]2(CN(Cc3ccc4c(c3)OCO4)C[C@@H]2c2nccs2)C1=O	ZINC000306137276	570311823	/nfs/dbraw/zinc/31/18/23/570311823.db2.gz	QRNLAZVSQIAAGS-IERDGZPVSA-N	0	3	397.500	2.876	40	30		GFEBHN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC1=CC(C#N)C(=O)N[C@@]12O	ZINC000118936580	570369274	/nfs/dbraw/zinc/36/92/74/570369274.db2.gz	PNCUWLXPFXZHKG-PVJAXUAASA-N	0	3	382.504	2.805	40	30		GFEBHN
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(C)c(Cl)c2)[n-]c1=O	ZINC000013634099	570764602	/nfs/dbraw/zinc/76/46/02/570764602.db2.gz	CGCXRGYIIOUEPQ-UHFFFAOYSA-N	0	3	391.859	2.594	40	30		GFEBHN
CN1CCC2(CC1)CN(S(=O)(=O)c1ccc(C#N)cc1)Cc1ccccc12	ZINC000096242399	208293570	/nfs/dbraw/zinc/29/35/70/208293570.db2.gz	KMHKLBWSOFTIKZ-UHFFFAOYSA-N	0	3	381.501	2.726	40	30		GFEBHN
CN(C)CCC(=NNc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1	ZINC000255188664	231043421	/nfs/dbraw/zinc/04/34/21/231043421.db2.gz	KRNSNCABULNGSO-HEHNFIMWSA-N	0	3	380.901	2.755	40	30		GFEBHN
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CC#CCN1CCN(C3CCCCC3)CC1)C2=O	ZINC000019367647	209172109	/nfs/dbraw/zinc/17/21/09/209172109.db2.gz	OFYIZRQERTTYDL-YKSBVNFPSA-N	0	3	399.579	2.751	40	30		GFEBHN
CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1CCCC(=O)NO	ZINC000257317275	212024681	/nfs/dbraw/zinc/02/46/81/212024681.db2.gz	VJCFZUWGLLOYQT-SJORKVTESA-N	0	3	377.485	2.687	40	30		GFEBHN
C#CCCN1CCN(Cc2cn(CC(=O)NC3CCCC3)c3ccccc23)CC1	ZINC000022917289	570296927	/nfs/dbraw/zinc/29/69/27/570296927.db2.gz	MSHURZKFAFDPSV-UHFFFAOYSA-N	0	3	392.547	2.841	40	30		GFEBHN
C#CCOc1cccc(C[N@H+]2CC[C@H](c3nc(-c4cccnc4)cc(=O)[n-]3)C2)c1	ZINC000019014272	212104859	/nfs/dbraw/zinc/10/48/59/212104859.db2.gz	YUIALTYQLGDSIR-IBGZPJMESA-N	0	3	386.455	2.833	40	30		GFEBHN
C#CCOc1cccc(C[N@@H+]2CC[C@H](c3nc(-c4cccnc4)cc(=O)[n-]3)C2)c1	ZINC000019014272	212104864	/nfs/dbraw/zinc/10/48/64/212104864.db2.gz	YUIALTYQLGDSIR-IBGZPJMESA-N	0	3	386.455	2.833	40	30		GFEBHN
C=CCn1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[n-]c(N4CCCCC4)n3)C2)c(C)n1	ZINC000019552295	519277151	/nfs/dbraw/zinc/27/71/51/519277151.db2.gz	DTTXLLXGPLSFKE-GOSISDBHSA-N	0	3	396.539	2.831	40	30		GFEBHN
C=CCn1cc(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(N4CCCCC4)n3)C2)c(C)n1	ZINC000019552295	519277154	/nfs/dbraw/zinc/27/71/54/519277154.db2.gz	DTTXLLXGPLSFKE-GOSISDBHSA-N	0	3	396.539	2.831	40	30		GFEBHN
CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCC[C@H](C(=O)OCC)C1	ZINC000245229381	570699103	/nfs/dbraw/zinc/69/91/03/570699103.db2.gz	WJHMSNNJLVHLAU-GJZGRUSLSA-N	0	3	396.447	2.580	40	30		GFEBHN
C#CCOc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2ccccc2F)cc1OC	ZINC000019550176	518326203	/nfs/dbraw/zinc/32/62/03/518326203.db2.gz	JFGBLLDYTBZIDO-GCJKJVERSA-N	0	3	382.435	2.956	40	30		GFEBHN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC1=CC(C#N)C(=O)N[C@@]12O	ZINC000118936579	570369411	/nfs/dbraw/zinc/36/94/11/570369411.db2.gz	PNCUWLXPFXZHKG-GVYLEFLCSA-N	0	3	382.504	2.805	40	30		GFEBHN
N#CC1CCCCOCCOCCOCCOCCOCCCCCC1=O	ZINC000005566703	570446417	/nfs/dbraw/zinc/44/64/17/570446417.db2.gz	WFGWLIQLDDANDC-LJQANCHMSA-N	0	3	385.501	2.523	40	30		GFEBHN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC1=CC(C#N)C(=O)N[C@@]12O	ZINC000118936582	570369472	/nfs/dbraw/zinc/36/94/72/570369472.db2.gz	PNCUWLXPFXZHKG-VNIZJLAOSA-N	0	3	382.504	2.805	40	30		GFEBHN
C=CCN1CC[C@]2(CN(Cc3ccc4c(c3)OCO4)C[C@@H]2c2nccs2)C1=O	ZINC000306137277	570311748	/nfs/dbraw/zinc/31/17/48/570311748.db2.gz	QRNLAZVSQIAAGS-IIBYNOLFSA-N	0	3	397.500	2.876	40	30		GFEBHN
C=CCN1CC[C@]2(CN(Cc3ccc4c(c3)OCO4)C[C@H]2c2nccs2)C1=O	ZINC000306137275	570311772	/nfs/dbraw/zinc/31/17/72/570311772.db2.gz	QRNLAZVSQIAAGS-HRAATJIYSA-N	0	3	397.500	2.876	40	30		GFEBHN
C=CCc1cc(C)ccc1OC[C@H](O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000217440294	570369621	/nfs/dbraw/zinc/36/96/21/570369621.db2.gz	NMHNTFQSXJSKNO-CEWLAPEOSA-N	0	3	394.515	2.744	40	30		GFEBHN
CCCCCCCCN1CCOCCOCCOCCOCCOCC1	ZINC000100933161	570279577	/nfs/dbraw/zinc/27/95/77/570279577.db2.gz	JDZCUDHBUHACJW-UHFFFAOYSA-N	0	3	375.550	2.746	40	30		GFEBHN
N#Cc1ccc(NC[C@H]2CC[C@]3(COCCN(CCc4ccccc4)C3)O2)nc1	ZINC000306142940	206207694	/nfs/dbraw/zinc/20/76/94/206207694.db2.gz	XOTFPNRAMRBLIV-GGAORHGYSA-N	0	3	392.503	2.858	40	30		GFEBHN
C=CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2	ZINC000072334402	518918502	/nfs/dbraw/zinc/91/85/02/518918502.db2.gz	NCESZUKPOBNKEG-XUZZJYLKSA-N	0	3	389.499	2.536	40	30		GFEBHN
C=CCc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1O	ZINC000019291453	206251278	/nfs/dbraw/zinc/25/12/78/206251278.db2.gz	FKWKCAJMYRBWMT-VSOVRNOCSA-N	0	3	383.492	2.877	40	30		GFEBHN
N#Cc1ccc(NC[C@@H]2CC[C@@]3(COCCN(CCc4ccccc4)C3)O2)nc1	ZINC000306142942	209108629	/nfs/dbraw/zinc/10/86/29/209108629.db2.gz	XOTFPNRAMRBLIV-JTHBVZDNSA-N	0	3	392.503	2.858	40	30		GFEBHN
C#CCOc1cccc(C[N@H+]2CC[C@@H](c3cc(=O)[n-]c(N4CCCC4)n3)C2)c1	ZINC000012365906	518331365	/nfs/dbraw/zinc/33/13/65/518331365.db2.gz	JFVAFRDVWAUTLC-GOSISDBHSA-N	0	3	378.476	2.784	40	30		GFEBHN
C#CCOc1cccc(C[N@@H+]2CC[C@@H](c3cc(=O)[n-]c(N4CCCC4)n3)C2)c1	ZINC000012365906	518331371	/nfs/dbraw/zinc/33/13/71/518331371.db2.gz	JFVAFRDVWAUTLC-GOSISDBHSA-N	0	3	378.476	2.784	40	30		GFEBHN
C=CCc1cc(C)ccc1OC[C@@H](O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000217440380	570370258	/nfs/dbraw/zinc/37/02/58/570370258.db2.gz	NMHNTFQSXJSKNO-TYPHKJRUSA-N	0	3	394.515	2.744	40	30		GFEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1	ZINC000008635792	560210450	/nfs/dbraw/zinc/21/04/50/560210450.db2.gz	OKKNEXRNTHZXGK-NRSPTQNISA-N	0	3	385.556	2.756	40	30	biogenic,in-vitro	GFEBHN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC1=CC(C#N)C(=O)N[C@@]12O	ZINC000118936581	570369297	/nfs/dbraw/zinc/36/92/97/570369297.db2.gz	PNCUWLXPFXZHKG-XHEHMFHXSA-N	0	3	382.504	2.805	40	30		GFEBHN
CCN1CCC[C@@H](NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)C1	ZINC000019527111	209176560	/nfs/dbraw/zinc/17/65/60/209176560.db2.gz	BNOXRQRPRFNXLE-JOCHJYFZSA-N	0	3	399.498	2.881	40	30		GFEBHN
N#Cc1cccc(CN2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3cncnc3)c2=O)c1	ZINC000020503291	575369583	/nfs/dbraw/zinc/36/95/83/575369583.db2.gz	UBKAMDZHJLRGBY-RBUKOAKNSA-N	0	3	383.455	2.796	40	30	biogenic,in-vitro	GFEBHN
C#CCOc1cccc(C[N@H+]2CC[C@H](c3cc(=O)[n-]c(N4CCCC4)n3)C2)c1	ZINC000012365907	518331399	/nfs/dbraw/zinc/33/13/99/518331399.db2.gz	JFVAFRDVWAUTLC-SFHVURJKSA-N	0	3	378.476	2.784	40	30		GFEBHN
C#CCOc1cccc(C[N@@H+]2CC[C@H](c3cc(=O)[n-]c(N4CCCC4)n3)C2)c1	ZINC000012365907	518331406	/nfs/dbraw/zinc/33/14/06/518331406.db2.gz	JFVAFRDVWAUTLC-SFHVURJKSA-N	0	3	378.476	2.784	40	30		GFEBHN
C=CCn1cc(C[N@@H+]2CCC[C@H](c3cc(=O)[n-]c(N4CCCCC4)n3)C2)c(C)n1	ZINC000019552298	519276700	/nfs/dbraw/zinc/27/67/00/519276700.db2.gz	DTTXLLXGPLSFKE-SFHVURJKSA-N	0	3	396.539	2.831	40	30		GFEBHN
C=CCn1cc(C[N@H+]2CCC[C@H](c3cc(=O)[n-]c(N4CCCCC4)n3)C2)c(C)n1	ZINC000019552298	519276712	/nfs/dbraw/zinc/27/67/12/519276712.db2.gz	DTTXLLXGPLSFKE-SFHVURJKSA-N	0	3	396.539	2.831	40	30		GFEBHN
C#CCOc1cccc(C[N@H+]2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[n-]3)C2)c1	ZINC000019014270	212104879	/nfs/dbraw/zinc/10/48/79/212104879.db2.gz	YUIALTYQLGDSIR-LJQANCHMSA-N	0	3	386.455	2.833	40	30		GFEBHN
C#CCOc1cccc(C[N@@H+]2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[n-]3)C2)c1	ZINC000019014270	212104882	/nfs/dbraw/zinc/10/48/82/212104882.db2.gz	YUIALTYQLGDSIR-LJQANCHMSA-N	0	3	386.455	2.833	40	30		GFEBHN
C#CCOc1cccc(C[N@H+]2CC[C@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)c1	ZINC000019014268	212105078	/nfs/dbraw/zinc/10/50/78/212105078.db2.gz	CPSGFUQKYJAUPP-IBGZPJMESA-N	0	3	386.455	2.833	40	30		GFEBHN
C#CCOc1cccc(C[N@@H+]2CC[C@H](c3cc(=O)[n-]c(-c4ccncc4)n3)C2)c1	ZINC000019014268	212105082	/nfs/dbraw/zinc/10/50/82/212105082.db2.gz	CPSGFUQKYJAUPP-IBGZPJMESA-N	0	3	386.455	2.833	40	30		GFEBHN
CCN1CCC[C@H](NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)C1	ZINC000019527112	212106844	/nfs/dbraw/zinc/10/68/44/212106844.db2.gz	BNOXRQRPRFNXLE-QFIPXVFZSA-N	0	3	399.498	2.881	40	30		GFEBHN
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2cccc(Cl)c2C)[n-]c1=O	ZINC000020503608	570220685	/nfs/dbraw/zinc/22/06/85/570220685.db2.gz	VFUXZZXZVFGKSP-UHFFFAOYSA-N	0	3	391.859	2.594	40	30		GFEBHN
C#CCCN1CCN(Cc2c(C)n(CC(=O)N3CCCC3)c3ccccc32)CC1	ZINC000019581878	518249194	/nfs/dbraw/zinc/24/91/94/518249194.db2.gz	XNFJXPQRVCCHPQ-UHFFFAOYSA-N	0	3	392.547	2.713	40	30		GFEBHN