smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCCCCC[NH2+][C@H](C)c1ccc(-n2cc[nH+]c2)cc1	ZINC000571496795	328127048	/nfs/dbraw/zinc/12/70/48/328127048.db2.gz	MQEOPMDLMBBWGK-MRXNPFEDSA-N	2	2	283.419	4.269	20	30		CIEDLP
C=C(C)C[NH+]1CCC([NH2+][C@H](C)c2ccc(Cl)s2)CC1	ZINC000152966103	327300931	/nfs/dbraw/zinc/30/09/31/327300931.db2.gz	ITOLHQNLPPPHRZ-GFCCVEGCSA-N	2	2	298.883	4.093	20	30		CIEDLP
C=CC[NH+](CC=C)CCCCCn1c(C)[nH+]c2ccccc21	ZINC000463073425	331339414	/nfs/dbraw/zinc/33/94/14/331339414.db2.gz	VKJUMHIRNVIYLF-UHFFFAOYSA-N	2	2	297.446	4.189	20	30		CIEDLP
C=CCC[C@H](CC)[NH2+][C@@H](C)[C@H](c1ccccc1)[NH+](C)C	ZINC000471583655	331511080	/nfs/dbraw/zinc/51/10/80/331511080.db2.gz	AVXNUVFWXAKBAR-RYQLBKOJSA-N	2	2	274.452	4.012	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](CC(C)C)c2ccccc2)CC1	ZINC000361218065	266803429	/nfs/dbraw/zinc/80/34/29/266803429.db2.gz	VTUAZWRXLFDGMD-LJQANCHMSA-N	2	2	286.463	4.014	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](CC)c2ccc(Cl)s2)CC1	ZINC000177913010	329189929	/nfs/dbraw/zinc/18/99/29/329189929.db2.gz	BEHARSCJGBSQSO-CYBMUJFWSA-N	2	2	298.883	4.093	20	30		CIEDLP
C=CCC[C@H](C)[NH2+]c1ccc(-n2c[nH+]c(C)c2C)cc1	ZINC000463023489	331337394	/nfs/dbraw/zinc/33/73/94/331337394.db2.gz	MINRNXNSPONJMG-ZDUSSCGKSA-N	2	2	269.392	4.256	20	30		CIEDLP
C=CCCC[C@@H](C)[NH2+][C@H](C)c1cccc(-n2cc[nH+]c2)c1	ZINC000469778339	331457925	/nfs/dbraw/zinc/45/79/25/331457925.db2.gz	ZQFNSVGQJLUDPW-HZPDHXFCSA-N	2	2	283.419	4.268	20	30		CIEDLP
C=CCC[C@@H](CCC)[NH2+]CCCc1[nH+]c2ccccc2n1C	ZINC000546606705	334039898	/nfs/dbraw/zinc/03/98/98/334039898.db2.gz	OWUZESOGSYUMHI-MRXNPFEDSA-N	2	2	299.462	4.230	20	30		CIEDLP
C=CCCCC[C@H](C)[NH2+]Cc1ccccc1Cn1cc[nH+]c1	ZINC000449079096	330897812	/nfs/dbraw/zinc/89/78/12/330897812.db2.gz	ZRYIDENUFBPNEF-KRWDZBQOSA-N	2	2	297.446	4.156	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](C)c2ccc(C(C)C)cc2)CC1	ZINC000177904492	333065590	/nfs/dbraw/zinc/06/55/90/333065590.db2.gz	LYCKAPWUWNBQCZ-MRXNPFEDSA-N	2	2	286.463	4.111	20	30		CIEDLP
C=CC[N@@H+](CCCCCn1c(C)[nH+]c2ccccc21)C1CC1	ZINC000463148259	331341078	/nfs/dbraw/zinc/34/10/78/331341078.db2.gz	IVNWBEUGKVJDRO-UHFFFAOYSA-N	2	2	297.446	4.165	20	30		CIEDLP
C=CC[N@H+](CCCCCn1c(C)[nH+]c2ccccc21)C1CC1	ZINC000463148259	331341079	/nfs/dbraw/zinc/34/10/79/331341079.db2.gz	IVNWBEUGKVJDRO-UHFFFAOYSA-N	2	2	297.446	4.165	20	30		CIEDLP
C=C(C)C[NH+]1CCC([NH2+][C@@H](C)c2ccccc2Cl)CC1	ZINC000177313804	333057515	/nfs/dbraw/zinc/05/75/15/333057515.db2.gz	KLQXQENDQKXYGM-AWEZNQCLSA-N	2	2	292.854	4.031	20	30		CIEDLP
C=CC[N@@H+](CCCc1c[nH+]ccc1C)Cc1ccccc1	ZINC000576073680	335149431	/nfs/dbraw/zinc/14/94/31/335149431.db2.gz	IMGSOJDQZVRRAU-UHFFFAOYSA-N	2	2	280.415	4.011	20	30		CIEDLP
C=CC[N@H+](CCCc1c[nH+]ccc1C)Cc1ccccc1	ZINC000576073680	335149433	/nfs/dbraw/zinc/14/94/33/335149433.db2.gz	IMGSOJDQZVRRAU-UHFFFAOYSA-N	2	2	280.415	4.011	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@@H](CC)c2ccc(Cl)s2)CC1	ZINC000177912999	329189797	/nfs/dbraw/zinc/18/97/97/329189797.db2.gz	BEHARSCJGBSQSO-ZDUSSCGKSA-N	2	2	298.883	4.093	20	30		CIEDLP
C=CCC(C)(C)C[NH2+][C@H]1CC[N@@H+]([C@@H](C)c2ccccc2)C1	ZINC000549833069	334206418	/nfs/dbraw/zinc/20/64/18/334206418.db2.gz	LWLFHGOHBFBYQC-WMZOPIPTSA-N	2	2	286.463	4.014	20	30		CIEDLP
C=CCC(C)(C)C[NH2+][C@H]1CC[N@H+]([C@@H](C)c2ccccc2)C1	ZINC000549833069	334206420	/nfs/dbraw/zinc/20/64/20/334206420.db2.gz	LWLFHGOHBFBYQC-WMZOPIPTSA-N	2	2	286.463	4.014	20	30		CIEDLP
C=CCCC[N@H+](C)CCCCCn1c(C)[nH+]c2ccccc21	ZINC000463109904	331340571	/nfs/dbraw/zinc/34/05/71/331340571.db2.gz	ZZGGUUCMRQNXAJ-UHFFFAOYSA-N	2	2	299.462	4.413	20	30		CIEDLP
C=CCCC[N@@H+](C)CCCCCn1c(C)[nH+]c2ccccc21	ZINC000463109904	331340572	/nfs/dbraw/zinc/34/05/72/331340572.db2.gz	ZZGGUUCMRQNXAJ-UHFFFAOYSA-N	2	2	299.462	4.413	20	30		CIEDLP
C=CCCC[C@H](C)[NH+]1CCC(CCCn2cc[nH+]c2)CC1	ZINC000543060624	333854647	/nfs/dbraw/zinc/85/46/47/333854647.db2.gz	LSLMSOXKHSODMU-KRWDZBQOSA-N	2	2	289.467	4.120	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@@H](c2ccc(C)cc2)C2CCC2)CC1	ZINC000187178240	262390706	/nfs/dbraw/zinc/39/07/06/262390706.db2.gz	QLHCIOYRCAUGOY-HXUWFJFHSA-N	2	2	298.474	4.076	20	30		CIEDLP
C=CCCCCC[NH2+][C@@H](C)c1ccc(-n2cc[nH+]c2)cc1	ZINC000571496794	328127079	/nfs/dbraw/zinc/12/70/79/328127079.db2.gz	MQEOPMDLMBBWGK-INIZCTEOSA-N	2	2	283.419	4.269	20	30		CIEDLP
C=CCC(C)(C)C[NH2+][C@@H](C)c1ccc(-n2cc[nH+]c2)cc1	ZINC000314918222	330467699	/nfs/dbraw/zinc/46/76/99/330467699.db2.gz	MAAWKFQOBUJZHW-HNNXBMFYSA-N	2	2	283.419	4.125	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](C)c2cccc3ccccc32)CC1	ZINC000177313355	333057430	/nfs/dbraw/zinc/05/74/30/333057430.db2.gz	YJEUHTIUAYIKMF-MRXNPFEDSA-N	2	2	294.442	4.141	20	30		CIEDLP
C=CCCC[C@@H](C)[NH+]1CCC(CCCn2cc[nH+]c2)CC1	ZINC000543060629	333854785	/nfs/dbraw/zinc/85/47/85/333854785.db2.gz	LSLMSOXKHSODMU-QGZVFWFLSA-N	2	2	289.467	4.120	20	30		CIEDLP
C=CC[N@@H+](CCCc1ccc(C)[nH+]c1)Cc1cccs1	ZINC000353387620	328189424	/nfs/dbraw/zinc/18/94/24/328189424.db2.gz	ZAHXYJSTUBYWGB-UHFFFAOYSA-N	2	2	286.444	4.072	20	30		CIEDLP
C=CC[N@H+](CCCc1ccc(C)[nH+]c1)Cc1cccs1	ZINC000353387620	328189425	/nfs/dbraw/zinc/18/94/25/328189425.db2.gz	ZAHXYJSTUBYWGB-UHFFFAOYSA-N	2	2	286.444	4.072	20	30		CIEDLP
C=C(C)C[NH+]1CCC([NH2+][C@H](C)c2cc3ccccc3o2)CC1	ZINC000153045617	327308627	/nfs/dbraw/zinc/30/86/27/327308627.db2.gz	DUVADZMPRBZYQG-OAHLLOKOSA-N	2	2	298.430	4.124	20	30		CIEDLP
C=CCCCC[C@H](C)[NH2+]Cc1ccc(Cn2cc[nH+]c2)cc1	ZINC000449077081	330897450	/nfs/dbraw/zinc/89/74/50/330897450.db2.gz	RDWJXMVRICZWNJ-KRWDZBQOSA-N	2	2	297.446	4.156	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+]C2CCC(C(C)(C)CC)CC2)CC1	ZINC000462751659	331327423	/nfs/dbraw/zinc/32/74/23/331327423.db2.gz	ZYZBQQYKGIMJIV-UHFFFAOYSA-N	2	2	292.511	4.221	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@@H](C)c2oc3ccccc3c2C)CC1	ZINC000177906897	333065593	/nfs/dbraw/zinc/06/55/93/333065593.db2.gz	ABSFIBDUOMGGLD-HNNXBMFYSA-N	2	2	298.430	4.042	20	30		CIEDLP
C=CC[N@@H+](CCCc1c[nH+]ccc1C)Cc1cccs1	ZINC000584258742	327202799	/nfs/dbraw/zinc/20/27/99/327202799.db2.gz	GBRJHCOTWALIMJ-UHFFFAOYSA-N	2	2	286.444	4.072	20	30		CIEDLP
C=CC[N@H+](CCCc1c[nH+]ccc1C)Cc1cccs1	ZINC000584258742	327202801	/nfs/dbraw/zinc/20/28/01/327202801.db2.gz	GBRJHCOTWALIMJ-UHFFFAOYSA-N	2	2	286.444	4.072	20	30		CIEDLP
C=CCCC[C@H](C)[NH2+][C@H](C)c1ccc(-n2cc[nH+]c2)cc1	ZINC000398074561	329431013	/nfs/dbraw/zinc/43/10/13/329431013.db2.gz	OADYTTFBAGQLIV-JKSUJKDBSA-N	2	2	283.419	4.268	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](C)c2cccc(C(C)C)c2)CC1	ZINC000527859997	330289349	/nfs/dbraw/zinc/28/93/49/330289349.db2.gz	SPAVILIJNSYVDQ-MRXNPFEDSA-N	2	2	286.463	4.111	20	30		CIEDLP
C=C1CC[NH+](CCCCCn2c(C)[nH+]c3ccccc32)CC1	ZINC000463075625	331339626	/nfs/dbraw/zinc/33/96/26/331339626.db2.gz	BFYZFTYCPLWLGL-UHFFFAOYSA-N	2	2	297.446	4.167	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@@H](C)c2cccc3ccccc32)CC1	ZINC000177313333	333057414	/nfs/dbraw/zinc/05/74/14/333057414.db2.gz	YJEUHTIUAYIKMF-INIZCTEOSA-N	2	2	294.442	4.141	20	30		CIEDLP
C=CCC(C)(C)C[NH2+][C@@H]1CC[N@@H+]([C@@H](C)c2ccccc2)C1	ZINC000549833067	334206222	/nfs/dbraw/zinc/20/62/22/334206222.db2.gz	LWLFHGOHBFBYQC-FUHWJXTLSA-N	2	2	286.463	4.014	20	30		CIEDLP
C=CCC(C)(C)C[NH2+][C@@H]1CC[N@H+]([C@@H](C)c2ccccc2)C1	ZINC000549833067	334206223	/nfs/dbraw/zinc/20/62/23/334206223.db2.gz	LWLFHGOHBFBYQC-FUHWJXTLSA-N	2	2	286.463	4.014	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](c2ccc(C)cc2)C2CCC2)CC1	ZINC000187178265	262390884	/nfs/dbraw/zinc/39/08/84/262390884.db2.gz	QLHCIOYRCAUGOY-FQEVSTJZSA-N	2	2	298.474	4.076	20	30		CIEDLP
C=CCC[N@H+](C)CCCCCn1c(C)[nH+]c2ccccc21	ZINC000463205965	331342248	/nfs/dbraw/zinc/34/22/48/331342248.db2.gz	WMEBJQRVEXAEKU-UHFFFAOYSA-N	2	2	285.435	4.023	20	30		CIEDLP
C=CCC[N@@H+](C)CCCCCn1c(C)[nH+]c2ccccc21	ZINC000463205965	331342249	/nfs/dbraw/zinc/34/22/49/331342249.db2.gz	WMEBJQRVEXAEKU-UHFFFAOYSA-N	2	2	285.435	4.023	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](C)c2oc3ccccc3c2C)CC1	ZINC000177906884	333065417	/nfs/dbraw/zinc/06/54/17/333065417.db2.gz	ABSFIBDUOMGGLD-OAHLLOKOSA-N	2	2	298.430	4.042	20	30		CIEDLP
C=CCC[C@@H](C)[NH2+]c1ccc(-n2c[nH+]c(C)c2C)cc1	ZINC000463023488	331337352	/nfs/dbraw/zinc/33/73/52/331337352.db2.gz	MINRNXNSPONJMG-CYBMUJFWSA-N	2	2	269.392	4.256	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@@H](C)c2ccc3ccccc3c2)CC1	ZINC000177313376	333057498	/nfs/dbraw/zinc/05/74/98/333057498.db2.gz	PQFRUVJLYNQUGE-INIZCTEOSA-N	2	2	294.442	4.141	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@@H](CC(C)C)c2cccs2)CC1	ZINC000177910270	333065630	/nfs/dbraw/zinc/06/56/30/333065630.db2.gz	NKYVTNPZZZSUPT-INIZCTEOSA-N	2	2	292.492	4.075	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@@H]2CCC(C)(C)c3ccccc32)CC1	ZINC000360840074	266746680	/nfs/dbraw/zinc/74/66/80/266746680.db2.gz	KZRYCRQFENSIFW-LJQANCHMSA-N	2	2	298.474	4.039	20	30		CIEDLP
C=C(C)C[N@H+](C)CCCCCn1c(C)[nH+]c2ccccc21	ZINC000463159719	331341264	/nfs/dbraw/zinc/34/12/64/331341264.db2.gz	HLMWZWYTZHQXIJ-UHFFFAOYSA-N	2	2	285.435	4.023	20	30		CIEDLP
C=C(C)C[N@@H+](C)CCCCCn1c(C)[nH+]c2ccccc21	ZINC000463159719	331341265	/nfs/dbraw/zinc/34/12/65/331341265.db2.gz	HLMWZWYTZHQXIJ-UHFFFAOYSA-N	2	2	285.435	4.023	20	30		CIEDLP
C=C(C)C[NH+]1CCC([NH2+][C@H](C)c2ccccc2Cl)CC1	ZINC000177313822	333057443	/nfs/dbraw/zinc/05/74/43/333057443.db2.gz	KLQXQENDQKXYGM-CQSZACIVSA-N	2	2	292.854	4.031	20	30		CIEDLP
C=CCC[C@H](CCC)[NH2+]CCCc1[nH+]c2ccccc2n1C	ZINC000546606704	334039825	/nfs/dbraw/zinc/03/98/25/334039825.db2.gz	OWUZESOGSYUMHI-INIZCTEOSA-N	2	2	299.462	4.230	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](CC)c2ccc(Cl)cc2)CC1	ZINC000177913494	329190564	/nfs/dbraw/zinc/19/05/64/329190564.db2.gz	NKINDXADNVMHJU-QGZVFWFLSA-N	2	2	292.854	4.031	20	30		CIEDLP
C=CCC[C@H](CC)[NH2+][C@H](C)[C@H](c1ccccc1)[NH+](C)C	ZINC000471583653	331511018	/nfs/dbraw/zinc/51/10/18/331511018.db2.gz	AVXNUVFWXAKBAR-BPQIPLTHSA-N	2	2	274.452	4.012	20	30		CIEDLP
C=CCC[C@H](CC)[NH2+][C@H](C)[C@@H](c1ccccc1)[NH+](C)C	ZINC000471583654	331511031	/nfs/dbraw/zinc/51/10/31/331511031.db2.gz	AVXNUVFWXAKBAR-NJAFHUGGSA-N	2	2	274.452	4.012	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@@H](C)c2ccc(C(C)C)cc2)CC1	ZINC000177904506	333065488	/nfs/dbraw/zinc/06/54/88/333065488.db2.gz	LYCKAPWUWNBQCZ-INIZCTEOSA-N	2	2	286.463	4.111	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](CC(C)C)c2cccs2)CC1	ZINC000177910283	333065601	/nfs/dbraw/zinc/06/56/01/333065601.db2.gz	NKYVTNPZZZSUPT-MRXNPFEDSA-N	2	2	292.492	4.075	20	30		CIEDLP
C=CCCCC[C@@H](C)[NH2+]Cc1cccc(Cn2cc[nH+]c2)c1	ZINC000449079449	330897818	/nfs/dbraw/zinc/89/78/18/330897818.db2.gz	YWTFCSUNHOKFKX-QGZVFWFLSA-N	2	2	297.446	4.156	20	30		CIEDLP
C=C(C)C[N@H+](CC)CCCCCn1c(C)[nH+]c2ccccc21	ZINC000463070583	331339275	/nfs/dbraw/zinc/33/92/75/331339275.db2.gz	FQNUWXQAZLIKBG-UHFFFAOYSA-N	2	2	299.462	4.413	20	30		CIEDLP
C=C(C)C[N@@H+](CC)CCCCCn1c(C)[nH+]c2ccccc21	ZINC000463070583	331339276	/nfs/dbraw/zinc/33/92/76/331339276.db2.gz	FQNUWXQAZLIKBG-UHFFFAOYSA-N	2	2	299.462	4.413	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](CC)c2cccc(Cl)c2)CC1	ZINC000173398308	332970758	/nfs/dbraw/zinc/97/07/58/332970758.db2.gz	YMSUQTNXUQXQEH-QGZVFWFLSA-N	2	2	292.854	4.031	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@H](C)c2ccc3ccccc3c2)CC1	ZINC000177313393	333057427	/nfs/dbraw/zinc/05/74/27/333057427.db2.gz	PQFRUVJLYNQUGE-MRXNPFEDSA-N	2	2	294.442	4.141	20	30		CIEDLP
C=CCC(C)(C)C[NH2+][C@@H]1CC[N@@H+]([C@H](C)c2ccccc2)C1	ZINC000549833068	334206343	/nfs/dbraw/zinc/20/63/43/334206343.db2.gz	LWLFHGOHBFBYQC-SJLPKXTDSA-N	2	2	286.463	4.014	20	30		CIEDLP
C=CCC(C)(C)C[NH2+][C@@H]1CC[N@H+]([C@H](C)c2ccccc2)C1	ZINC000549833068	334206344	/nfs/dbraw/zinc/20/63/44/334206344.db2.gz	LWLFHGOHBFBYQC-SJLPKXTDSA-N	2	2	286.463	4.014	20	30		CIEDLP
Cc1[nH+]cn(-c2ccc([NH2+]CC(C)(C)CCC#N)cc2)c1C	ZINC000291275817	263121080	/nfs/dbraw/zinc/12/10/80/263121080.db2.gz	ODYFPUFJXOSBEU-UHFFFAOYSA-N	2	2	296.418	4.231	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@@H](CC)c2ccc(Cl)cc2)CC1	ZINC000177913482	329190602	/nfs/dbraw/zinc/19/06/02/329190602.db2.gz	NKINDXADNVMHJU-KRWDZBQOSA-N	2	2	292.854	4.031	20	30		CIEDLP
C=CC[NH+]1CCC([NH2+][C@@H](C)c2cccc(C(C)C)c2)CC1	ZINC000527859996	330289351	/nfs/dbraw/zinc/28/93/51/330289351.db2.gz	SPAVILIJNSYVDQ-INIZCTEOSA-N	2	2	286.463	4.111	20	30		CIEDLP
C=CCC(C)(C)C[NH2+][C@H]1CC[N@@H+]([C@H](C)c2ccccc2)C1	ZINC000549833066	334206304	/nfs/dbraw/zinc/20/63/04/334206304.db2.gz	LWLFHGOHBFBYQC-AEFFLSMTSA-N	2	2	286.463	4.014	20	30		CIEDLP
C=CCC(C)(C)C[NH2+][C@H]1CC[N@H+]([C@H](C)c2ccccc2)C1	ZINC000549833066	334206305	/nfs/dbraw/zinc/20/63/05/334206305.db2.gz	LWLFHGOHBFBYQC-AEFFLSMTSA-N	2	2	286.463	4.014	20	30		CIEDLP