smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)C(=O)OCC[N+](CC)(CC)C[C@H](O)COCCCCCCCCCCCC	ZINC000111902270	717148997	/nfs/dbraw/zinc/14/89/97/717148997.db2.gz	NRKVKKQNSJBXMR-DEOSSOPVSA-N	1	0	428.678	5.261	10	30		IKEERO
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)Cc1ccccc1	ZINC000114209867	717149591	/nfs/dbraw/zinc/14/95/91/717149591.db2.gz	RXGGBFMKDBEMJH-UHFFFAOYSA-N	1	0	444.812	10.085	10	30		IKEERO
CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCO	ZINC000100050282	717142262	/nfs/dbraw/zinc/14/22/62/717142262.db2.gz	QEKMCXRFEONGAU-UHFFFAOYSA-N	1	0	430.694	5.222	10	30		IKEERO
CCCCCCCCCCCCCCCC[N@+](Cc1ccccc1)(C[C@@H](C)O)C[C@H](C)O	ZINC000256089848	717175980	/nfs/dbraw/zinc/17/59/80/717175980.db2.gz	HVFRJJDZWVSUIB-KOFOWLMNSA-N	1	0	448.756	7.246	10	30		IKEERO
N#Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5ccc6ccccc6c5)c43)C2)c1	ZINC000020503376	526705642	/nfs/dbraw/zinc/70/56/42/526705642.db2.gz	DRTMJXOVPWKHSS-BKMJKUGQSA-N	1	0	431.539	5.159	10	30		IKEERO
CCCCCCCC[NH2+]Cc1cc(Br)cc(OC)c1OCc1ccccc1	ZINC000102553703	557303504	/nfs/dbraw/zinc/30/35/04/557303504.db2.gz	LPZFXLXGQLNVGK-UHFFFAOYSA-N	1	0	434.418	6.487	10	30		IKEERO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1	ZINC000102558129	557303868	/nfs/dbraw/zinc/30/38/68/557303868.db2.gz	VYHXCHXLNKWRRX-UHFFFAOYSA-N	1	0	434.418	6.405	10	30		IKEERO
CCCCCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1	ZINC000104319172	557324860	/nfs/dbraw/zinc/32/48/60/557324860.db2.gz	QDEBZRZSQYXTNF-UHFFFAOYSA-N	1	0	429.196	6.532	10	30		IKEERO
C=C(C)C(=O)OCC[N+](CC)(CC)C[C@@H](O)COCCCCCCCCCCCC	ZINC000111902267	717149182	/nfs/dbraw/zinc/14/91/82/717149182.db2.gz	NRKVKKQNSJBXMR-XMMPIXPASA-N	1	0	428.678	5.261	10	30		IKEERO
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	ZINC000100066559	717142234	/nfs/dbraw/zinc/14/22/34/717142234.db2.gz	NFEHZPZLFITKMM-UHFFFAOYSA-N	1	0	444.812	10.085	10	30		IKEERO
CCCCCCCC/C=C\CCCCCCCCCCCC[N+](C)(CCO)CCO	ZINC000100090710	717142415	/nfs/dbraw/zinc/14/24/15/717142415.db2.gz	UOGWZICGIMLYAE-KHPPLWFESA-N	1	0	426.750	7.016	10	30		IKEERO
CCCCCCCC/C=C/CCCCCCCCCCCC[N+](C)(CCO)CCO	ZINC000103853549	717146927	/nfs/dbraw/zinc/14/69/27/717146927.db2.gz	UOGWZICGIMLYAE-ZHACJKMWSA-N	1	0	426.750	7.016	10	30		IKEERO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCCC)c(Br)c1	ZINC000104465099	557326855	/nfs/dbraw/zinc/32/68/55/557326855.db2.gz	ZEAMRFIBXLBEDF-UHFFFAOYSA-N	1	0	435.244	6.451	10	30		IKEERO
CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@@H](C)O)C[C@@H](C)O	ZINC000111404875	717148041	/nfs/dbraw/zinc/14/80/41/717148041.db2.gz	HVFRJJDZWVSUIB-VSGBNLITSA-N	1	0	448.756	7.246	10	30		IKEERO
C=C(C)C(=O)OCC[N+](C)(C)C[C@@H](O)COCCCCCCCCCCCCCC	ZINC000111901942	717149011	/nfs/dbraw/zinc/14/90/11/717149011.db2.gz	HLHPVXOCSMDWSI-XMMPIXPASA-N	1	0	428.678	5.261	10	30		IKEERO
C=CC(=O)OCC[N+](CC)(CC)C[C@@H](O)COCCCCCCCCCCCCCC	ZINC000111900202	717149283	/nfs/dbraw/zinc/14/92/83/717149283.db2.gz	LUQANLJGQLAYCD-RUZDIDTESA-N	1	0	442.705	5.651	10	30		IKEERO
CCCCCCCCCC/C=C/[C@@H]1CC(=O)N(CCC[N+](C)(C)Cc2ccccc2)C1=O	ZINC000575629762	717184771	/nfs/dbraw/zinc/18/47/71/717184771.db2.gz	LRCMLWDZKDANJH-YNZBZNKJSA-N	1	0	441.680	6.115	10	30		IKEERO
CCCCCCCOc1ccccc1NC(=O)OCC[N+]1(CCCCC)CCCCC1	ZINC000095681343	717139812	/nfs/dbraw/zinc/13/98/12/717139812.db2.gz	JJXPETSRQNHRJF-UHFFFAOYSA-O	1	0	433.657	6.775	10	30		IKEERO
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl	ZINC000100336492	717142848	/nfs/dbraw/zinc/14/28/48/717142848.db2.gz	BRVMAXBTFDFGKQ-UHFFFAOYSA-O	1	0	444.511	6.997	10	30		IKEERO
Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2cccc(C#N)c2)C1	ZINC000008636130	291410583	/nfs/dbraw/zinc/41/05/83/291410583.db2.gz	YTSQXZBPYVVFHM-IFMALSPDSA-N	1	0	447.380	5.325	10	30	biogenic	IKEERO
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccco2)CC1	ZINC000012283579	519244393	/nfs/dbraw/zinc/24/43/93/519244393.db2.gz	VQIZZFKAKVSUGJ-UHFFFAOYSA-N	1	0	428.989	5.382	10	30		IKEERO
CCCCCCCC/C=C\CCCCCCCC[NH2+]CCN(CCOC(C)=O)C(C)=O	ZINC000111902511	519970525	/nfs/dbraw/zinc/97/05/25/519970525.db2.gz	WBXMSJPVUUSZHF-QXMHVHEDSA-N	1	0	438.697	6.025	10	30		IKEERO
CCCCCCCCCCCCCCCc1ccc(OC[C@@H](O)CN2CC[NH2+]CC2)cc1	ZINC000100890640	520006056	/nfs/dbraw/zinc/00/60/56/520006056.db2.gz	SIEOWLKLQKITPC-MHZLTWQESA-N	1	0	446.720	5.965	10	30		IKEERO
CCN(CC)c1ccc(C2=[N+](CCC#N)c3ccc(Br)c4cccc2c34)cc1	ZINC000031490018	520889181	/nfs/dbraw/zinc/88/91/81/520889181.db2.gz	BGBCQOAUTXDSAC-UHFFFAOYSA-N	1	0	433.373	5.857	10	30		IKEERO
COCCNC(=O)c1ccc(OC2CC[NH+](C/C(C)=C\c3ccccc3)CC2)c(Cl)c1	ZINC000064622121	522828600	/nfs/dbraw/zinc/82/86/00/522828600.db2.gz	VCCSYJWDYVAOPK-MNDPQUGUSA-N	1	0	442.987	5.238	10	30		IKEERO
CCCCCCCC[NH2+]Cc1cccc(OCC)c1OCc1ccc(Cl)cc1Cl	ZINC000104318880	557324885	/nfs/dbraw/zinc/32/48/85/557324885.db2.gz	HCPBGOBIHDCVOI-UHFFFAOYSA-N	1	0	438.439	7.421	10	30		IKEERO
CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C[C@H](C)O)C[C@H](C)O	ZINC000111404881	717148003	/nfs/dbraw/zinc/14/80/03/717148003.db2.gz	HVFRJJDZWVSUIB-NSOVKSMOSA-N	1	0	448.756	7.246	10	30		IKEERO
CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CC)(CC)CCO	ZINC000111413482	717148280	/nfs/dbraw/zinc/14/82/80/717148280.db2.gz	ROSFCHPAECFNTJ-UHFFFAOYSA-O	1	0	427.738	6.213	10	30		IKEERO
C=CC(=O)OCC[N+](CC)(CC)C[C@H](O)COCCCCCCCCCCCCCC	ZINC000111900204	717149161	/nfs/dbraw/zinc/14/91/61/717149161.db2.gz	LUQANLJGQLAYCD-VWLOTQADSA-N	1	0	442.705	5.651	10	30		IKEERO
C=C(C)C(=O)OCC[N+](C)(C)C[C@H](O)COCCCCCCCCCCCCCC	ZINC000111901944	717149202	/nfs/dbraw/zinc/14/92/02/717149202.db2.gz	HLHPVXOCSMDWSI-DEOSSOPVSA-N	1	0	428.678	5.261	10	30		IKEERO
CCCCCCCCCCCC[C@@H]1CC(=O)N(CCC[N+](C)(C)Cc2ccccc2)C1=O	ZINC000111900815	717149205	/nfs/dbraw/zinc/14/92/05/717149205.db2.gz	JKDQTEQGTUYXDC-AREMUKBSSA-N	1	0	443.696	6.339	10	30		IKEERO
C=C[C@@](C)(O)C[N@@H+](Cc1nc(=O)c2c(-c3ccccc3C)csc2[nH]1)C1CCCCC1	ZINC000036205787	519299054	/nfs/dbraw/zinc/29/90/54/519299054.db2.gz	DXAVMHZQDFQPMF-RUZDIDTESA-N	1	0	437.609	5.032	10	30		IKEERO
COC(=O)C1(c2ccccc2)CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1	ZINC000083318622	522859491	/nfs/dbraw/zinc/85/94/91/522859491.db2.gz	PTTHINUSKBXVQQ-UHFFFAOYSA-N	1	0	438.571	5.093	10	30		IKEERO
CCCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1	ZINC000102558058	557303814	/nfs/dbraw/zinc/30/38/14/557303814.db2.gz	RTAVIZJKHDIKLS-UHFFFAOYSA-N	1	0	448.445	6.795	10	30		IKEERO
CCCCCCCCCCCCCCCCCC(CC)(CC)NC(=O)C[NH+](CC)CC	ZINC000103612608	557317027	/nfs/dbraw/zinc/31/70/27/557317027.db2.gz	LWJZTBNWUAFDEV-UHFFFAOYSA-N	1	0	438.785	8.265	10	30		IKEERO
CCCCCCCC[NH2+]Cc1cc(Br)cc(Br)c1OCCC	ZINC000104466455	557326833	/nfs/dbraw/zinc/32/68/33/557326833.db2.gz	PHLQHGSUICELIE-UHFFFAOYSA-N	1	0	435.244	6.451	10	30		IKEERO
C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccs2)CC1	ZINC000014991749	568827829	/nfs/dbraw/zinc/82/78/29/568827829.db2.gz	YOSONDXCLYHCQJ-UHFFFAOYSA-N	1	0	445.057	5.851	10	30		IKEERO
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+]1(C)CCOCC1	ZINC000111903761	717149015	/nfs/dbraw/zinc/14/90/15/717149015.db2.gz	JQMUWBQSUMXRKI-UHFFFAOYSA-O	1	0	425.722	6.231	10	30		IKEERO
CCCCCCCCCCCC[C@H]1CC(=O)N(CCC[N+](C)(C)Cc2ccccc2)C1=O	ZINC000111900818	717149217	/nfs/dbraw/zinc/14/92/17/717149217.db2.gz	JKDQTEQGTUYXDC-SANMLTNESA-N	1	0	443.696	6.339	10	30		IKEERO
CCCCCCCC[NH2+]Cc1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc12	ZINC000103592198	520035597	/nfs/dbraw/zinc/03/55/97/520035597.db2.gz	OLEDLIPDWBHMJN-UHFFFAOYSA-N	1	0	431.451	7.755	10	30		IKEERO
[NH2+]=C(NOC(=O)C=Cc1ccc(Cl)cc1Cl)c1ccc(OCc2ccccc2)cc1	ZINC000020522785	526807111	/nfs/dbraw/zinc/80/71/11/526807111.db2.gz	YDXPYGOMGJZSBG-UKTHLTGXSA-N	1	0	441.314	5.449	10	30		IKEERO
C=C(C)C(=O)OCC[N+](CC)(CC)Cc1ccc(CCCCCCCCCCCC)cc1	ZINC000111903101	717149258	/nfs/dbraw/zinc/14/92/58/717149258.db2.gz	KWEPBEXPEYJYFI-UHFFFAOYSA-N	1	0	444.724	7.626	10	30		IKEERO
CCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1	ZINC000100050197	717142409	/nfs/dbraw/zinc/14/24/09/717142409.db2.gz	BHTAAYZTGQRGQJ-UHFFFAOYSA-N	1	0	448.756	7.250	10	30		IKEERO
C=C([C@H]1C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@@H+](CC2CC2)CC[C@]513)C(C)(C)C	ZINC000077286672	518654893	/nfs/dbraw/zinc/65/48/93/518654893.db2.gz	LONIMXCUBDTSNU-MHZLKSCOSA-N	1	0	449.635	5.219	10	30	in-vitro	IKEERO
C=C[C@](C)(O)C[N@@H+](Cc1nc(=O)c2c(-c3ccccc3C)csc2[nH]1)C1CCCCC1	ZINC000036205790	519304771	/nfs/dbraw/zinc/30/47/71/519304771.db2.gz	DXAVMHZQDFQPMF-VWLOTQADSA-N	1	0	437.609	5.032	10	30		IKEERO
CCCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OCC)c1	ZINC000102557048	557303740	/nfs/dbraw/zinc/30/37/40/557303740.db2.gz	IOTLOVBLVWRVPW-UHFFFAOYSA-N	1	0	448.445	6.795	10	30		IKEERO
CCCCCCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1	ZINC000104319202	557325196	/nfs/dbraw/zinc/32/51/96/557325196.db2.gz	QILOELBXOZMPEG-UHFFFAOYSA-N	1	0	443.223	6.922	10	30		IKEERO
C=CC(=O)OCC[N+](CC)(CC)Cc1ccc(CCCCCCCCCCCC)cc1	ZINC000111903103	717149084	/nfs/dbraw/zinc/14/90/84/717149084.db2.gz	UJGINSCOFJQEFW-UHFFFAOYSA-N	1	0	430.697	7.236	10	30		IKEERO
C=CC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1	ZINC000020876353	518951980	/nfs/dbraw/zinc/95/19/80/518951980.db2.gz	NYKGYXAHLVRNOJ-UHFFFAOYSA-N	1	0	431.157	5.619	10	30		IKEERO
CCCCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1	ZINC000102555769	557303706	/nfs/dbraw/zinc/30/37/06/557303706.db2.gz	XCSUDNYAHNYDSK-UHFFFAOYSA-N	1	0	438.837	7.132	10	30		IKEERO
C=CCOc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1OC	ZINC000013723165	568824250	/nfs/dbraw/zinc/82/42/50/568824250.db2.gz	PVSHFGWKKFVDEX-UHFFFAOYSA-N	1	0	445.184	5.662	10	30		IKEERO
CCCCCCCCCC/C=C/[C@H]1CC(=O)N(CCC[N+](C)(C)Cc2ccccc2)C1=O	ZINC000575629761	717184652	/nfs/dbraw/zinc/18/46/52/717184652.db2.gz	LRCMLWDZKDANJH-WFTVZMDTSA-N	1	0	441.680	6.115	10	30		IKEERO
Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)cc1	ZINC000012701820	525931963	/nfs/dbraw/zinc/93/19/63/525931963.db2.gz	HFSGYELFMPYKRW-VWLOTQADSA-N	1	0	427.592	5.106	10	30		IKEERO
Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)cc1	ZINC000012701826	525932760	/nfs/dbraw/zinc/93/27/60/525932760.db2.gz	HFSGYELFMPYKRW-RUZDIDTESA-N	1	0	427.592	5.106	10	30		IKEERO