smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H]1CCC[N@+]1(C)CC	822722742	698108041	/nfs/dbraw/zinc/10/80/41/698108041.db2.gz	DAGXQCDJGBETKF-ZJUUUORDSA-N	1	0	142.266	2.025	50	5		AEBARO
CC[C@H]1CCC[N@+]1(C)CC	822722740	698108087	/nfs/dbraw/zinc/10/80/87/698108087.db2.gz	DAGXQCDJGBETKF-UWVGGRQHSA-N	1	0	142.266	2.025	50	5		AEBARO
CC[C@@H]1CCC[N@@+]1(C)CC	822722739	698108106	/nfs/dbraw/zinc/10/81/06/698108106.db2.gz	DAGXQCDJGBETKF-NXEZZACHSA-N	1	0	142.266	2.025	50	5		AEBARO
CC[C@H]1CCC[N@@+]1(C)CC	822722741	698108188	/nfs/dbraw/zinc/10/81/88/698108188.db2.gz	DAGXQCDJGBETKF-VHSXEESVSA-N	1	0	142.266	2.025	50	5		AEBARO
CCC[NH2+]Cc1ccc([N+](=O)[O-])cc1	2170275	342970795	/nfs/dbraw/zinc/97/07/95/342970795.db2.gz	DYKOXJZUSIQXJS-UHFFFAOYSA-N	1	0	194.234	2.094	50	5	in-vitro	AEBARO
CCC[NH2+]Cc1ccccc1[N+](=O)[O-]	20056539	343066678	/nfs/dbraw/zinc/06/66/78/343066678.db2.gz	PLWWNRIIUXGENY-UHFFFAOYSA-N	1	0	194.234	2.094	50	5		AEBARO
CC[C@H]([NH3+])c1cccc([N+](=O)[O-])c1	36720006	343148065	/nfs/dbraw/zinc/14/80/65/343148065.db2.gz	ONWQSIRAWSRGBH-VIFPVBQESA-N	1	0	180.207	2.005	50	5	in-vitro	AEBARO
C[N+]1(Cc2ccccc2)CCCC1	59641058	343346579	/nfs/dbraw/zinc/34/65/79/343346579.db2.gz	WAIZNNRHRSQOFC-UHFFFAOYSA-N	1	0	176.283	2.427	50	5		AEBARO
C1CC[N+]2(CC1)CCCCC2	1706211	166093041	/nfs/dbraw/zinc/09/30/41/166093041.db2.gz	HOTNVZSJGHTWIU-UHFFFAOYSA-N	1	0	154.277	2.171	50	5		AEBARO
CC(C)[NH2+]Cc1ccc([N+](=O)[O-])cc1	15416922	166543080	/nfs/dbraw/zinc/54/30/80/166543080.db2.gz	QNGBQYXZCFXBHP-UHFFFAOYSA-N	1	0	194.234	2.093	50	5	in-vitro	AEBARO
CCC(CC)C[N+](C)(C)C	1709077	166792016	/nfs/dbraw/zinc/79/20/16/166792016.db2.gz	JAQBWINVZSHXLX-UHFFFAOYSA-N	1	0	144.282	2.129	50	5		AEBARO
CCC[N+]1(C)CCCCC1	59581752	167096680	/nfs/dbraw/zinc/09/66/80/167096680.db2.gz	OGLIVJFAKNJZRE-UHFFFAOYSA-N	1	0	142.266	2.027	50	5	in-vitro	AEBARO
COc1cc([N+](=O)[O-])ccc1[N+]#N	5999182	168241284	/nfs/dbraw/zinc/24/12/84/168241284.db2.gz	QCONCWPZAHEPSP-UHFFFAOYSA-N	1	0	180.143	2.088	50	5	in-vitro	AEBARO
C[C@@H](C[N+](C)(C)C)c1ccccc1	1320185	168352965	/nfs/dbraw/zinc/35/29/65/168352965.db2.gz	BDZOFGGUVQAESK-NSHDSACASA-N	1	0	178.299	2.496	50	5	biogenic	AEBARO
C[N+](C)(C)Cc1c[nH]c2ccccc12	401632	168692565	/nfs/dbraw/zinc/69/25/65/168692565.db2.gz	IPYNIQBMIIXLIG-UHFFFAOYSA-N	1	0	189.282	2.374	50	5		AEBARO
Cc1cc(C[N+](C)(C)C)oc1C	509278	168757770	/nfs/dbraw/zinc/75/77/70/168757770.db2.gz	ZPIQWZYDJDEACA-UHFFFAOYSA-N	1	0	168.260	2.103	50	5		AEBARO
C[N+](C)(C)[C@@H]1C[C@@H]1c1ccccc1	1254744	170997040	/nfs/dbraw/zinc/99/70/40/170997040.db2.gz	XMQAHSZRAOPFJH-VXGBXAGGSA-N	1	0	176.283	2.249	50	5		AEBARO
C[n+]1c2ccccc2nc2ccccc21	3860669	171010025	/nfs/dbraw/zinc/01/00/25/171010025.db2.gz	KBZALDXXIMXRBJ-UHFFFAOYSA-N	1	0	195.245	2.213	50	5	in-vitro	AEBARO
N#[N+]c1ccc([N+](=O)[O-])cc1	4521717	171013277	/nfs/dbraw/zinc/01/32/77/171013277.db2.gz	ICMFHHGKLRTCBM-UHFFFAOYSA-N	1	0	150.117	2.079	50	5	in-vitro	AEBARO
C[N+]1(C)CCCc2ccccc21	34070908	171052349	/nfs/dbraw/zinc/05/23/49/171052349.db2.gz	JVPZDONYZVPJOY-UHFFFAOYSA-N	1	0	162.256	2.200	50	5		AEBARO
C[N+]1(C)C=Cc2ccccc2C1	4789477	171204634	/nfs/dbraw/zinc/20/46/34/171204634.db2.gz	TZXYGMXCDFOUQN-UHFFFAOYSA-N	1	0	160.240	2.247	50	5		AEBARO
C[N+]1(C)C2CCCC1CCC2	1711517	171207865	/nfs/dbraw/zinc/20/78/65/171207865.db2.gz	AHERXMGRZPPWKN-UHFFFAOYSA-N	1	0	154.277	2.168	50	5		AEBARO
Cc1cc([N+](C)(C)C)cc(C)c1N	281859	342932905	/nfs/dbraw/zinc/93/29/05/342932905.db2.gz	IYTDTIYMBBSWFD-UHFFFAOYSA-N	1	0	179.287	2.082	50	5		AEBARO
C[N+](C)(C)[C@@H]1C[C@H]1c1ccccc1	1254742	342944026	/nfs/dbraw/zinc/94/40/26/342944026.db2.gz	XMQAHSZRAOPFJH-NWDGAFQWSA-N	1	0	176.283	2.249	50	5		AEBARO
C[N+](C)(C)[C@H]1C[C@H]1c1ccccc1	1254741	342944074	/nfs/dbraw/zinc/94/40/74/342944074.db2.gz	XMQAHSZRAOPFJH-RYUDHWBXSA-N	1	0	176.283	2.249	50	5		AEBARO
C[N+](C)(C)[C@H]1C[C@@H]1c1ccccc1	1254743	342944154	/nfs/dbraw/zinc/94/41/54/342944154.db2.gz	XMQAHSZRAOPFJH-NEPJUHHUSA-N	1	0	176.283	2.249	50	5		AEBARO
C[C@H](C[N+](C)(C)C)c1ccccc1	1320186	342944674	/nfs/dbraw/zinc/94/46/74/342944674.db2.gz	BDZOFGGUVQAESK-LLVKDONJSA-N	1	0	178.299	2.496	50	5		AEBARO
Cc1ccc(C[N+](C)(C)C)cc1	1575607	342948473	/nfs/dbraw/zinc/94/84/73/342948473.db2.gz	WSFDRHZUAHDHDN-UHFFFAOYSA-N	1	0	164.272	2.201	50	5		AEBARO
CCCCCC[N+](C)(C)C	1627245	342952982	/nfs/dbraw/zinc/95/29/82/342952982.db2.gz	XTPRURKTXNFVQT-UHFFFAOYSA-N	1	0	144.282	2.273	50	5	in-vivo	AEBARO
C[N+](C)(C)C1CCCCC1	1720064	342961917	/nfs/dbraw/zinc/96/19/17/342961917.db2.gz	HCKMSHYCAFVSGW-UHFFFAOYSA-N	1	0	142.266	2.025	50	5		AEBARO
C[C@H](c1ccccc1)[N+](C)(C)C	2003478	342966178	/nfs/dbraw/zinc/96/61/78/342966178.db2.gz	RLGJGURRNUODBC-SNVBAGLBSA-N	1	0	164.272	2.454	50	5		AEBARO
C[N+](C)(C)CCCc1ccccc1	2038873	342968153	/nfs/dbraw/zinc/96/81/53/342968153.db2.gz	RMMVFXHBJMOAJI-UHFFFAOYSA-N	1	0	178.299	2.325	50	5		AEBARO
CC[N+](CC)(CC)CC(F)F	2525288	342974441	/nfs/dbraw/zinc/97/44/41/342974441.db2.gz	XRHUNQCLXGSFLR-UHFFFAOYSA-N	1	0	166.235	2.128	50	5		AEBARO
CC[N+](CC)(CC)CC(F)(F)F	2576932	342978412	/nfs/dbraw/zinc/97/84/12/342978412.db2.gz	YIBKDRGLWHKTFN-UHFFFAOYSA-N	1	0	184.225	2.425	50	5	in-vitro	AEBARO
CCCC[N+]1(C)CCCCC1	3124675	342980986	/nfs/dbraw/zinc/98/09/86/342980986.db2.gz	UVCPHBWNKAXVPC-UHFFFAOYSA-N	1	0	156.293	2.417	50	5	in-vitro	AEBARO
CC(C)[NH2+]Cc1cccc([N+](=O)[O-])c1	4685550	342994128	/nfs/dbraw/zinc/99/41/28/342994128.db2.gz	WKELDPMQVANRBL-UHFFFAOYSA-N	1	0	194.234	2.093	50	5		AEBARO
CCC[NH2+]Cc1cccc([N+](=O)[O-])c1	6380501	343014302	/nfs/dbraw/zinc/01/43/02/343014302.db2.gz	MHSBRCGJOPIKLT-UHFFFAOYSA-N	1	0	194.234	2.094	50	5		AEBARO
Cc1cc([N+]#N)ccc1[N+](=O)[O-]	8301390	343018332	/nfs/dbraw/zinc/01/83/32/343018332.db2.gz	JEXUPZYLNHZRPS-UHFFFAOYSA-N	1	0	164.144	2.388	50	5	in-vitro	AEBARO
CCCC[N+]1(C)CCCC1	16158123	343043399	/nfs/dbraw/zinc/04/33/99/343043399.db2.gz	PXELHGDYRQLRQO-UHFFFAOYSA-N	1	0	142.266	2.027	50	5	in-vitro	AEBARO
CC(C)[NH2+]Cc1ccccc1[N+](=O)[O-]	19386748	343053955	/nfs/dbraw/zinc/05/39/55/343053955.db2.gz	VFFNHRMFPPAZHT-UHFFFAOYSA-N	1	0	194.234	2.093	50	5		AEBARO
CC[C@@H]([NH3+])c1cccc([N+](=O)[O-])c1	36720007	343148208	/nfs/dbraw/zinc/14/82/08/343148208.db2.gz	ONWQSIRAWSRGBH-SECBINFHSA-N	1	0	180.207	2.005	50	5	in-vitro	AEBARO
CC[N+]1(C)[C@@H](C)CCC[C@@H]1C	145246904	344031697	/nfs/dbraw/zinc/03/16/97/344031697.db2.gz	QOURMEHOWGLDIZ-UWVGGRQHSA-N	1	0	156.293	2.414	50	5		AEBARO
CC[N+]1(C)[C@H](C)CCC[C@H]1C	145247312	344031808	/nfs/dbraw/zinc/03/18/08/344031808.db2.gz	QOURMEHOWGLDIZ-NXEZZACHSA-N	1	0	156.293	2.414	50	5		AEBARO
CC[N+]1(C)C[C@@H](C)C[C@H](C)C1	145718121	344035445	/nfs/dbraw/zinc/03/54/45/344035445.db2.gz	PLABWEYBNUBTTM-UWVGGRQHSA-N	1	0	156.293	2.129	50	5		AEBARO
CC[N+]1(C)C[C@H](C)C[C@@H](C)C1	145718318	344035722	/nfs/dbraw/zinc/03/57/22/344035722.db2.gz	PLABWEYBNUBTTM-NXEZZACHSA-N	1	0	156.293	2.129	50	5		AEBARO
C[N+]1(CC2CCCC2)CCCC1	526051551	346711486	/nfs/dbraw/zinc/71/14/86/346711486.db2.gz	GFWQNPURDVFACO-UHFFFAOYSA-N	1	0	168.304	2.417	50	5		AEBARO
CC[N@+]1(C)CCCC[C@@H]1C	605723728	346972472	/nfs/dbraw/zinc/97/24/72/346972472.db2.gz	AAVHECBNSNZYLZ-VHSXEESVSA-N	1	0	142.266	2.025	50	5		AEBARO
CC[N@@+]1(C)CCCC[C@H]1C	605723729	346972616	/nfs/dbraw/zinc/97/26/16/346972616.db2.gz	AAVHECBNSNZYLZ-ZJUUUORDSA-N	1	0	142.266	2.025	50	5		AEBARO
CC[N@+]1(C)CCCC[C@H]1C	605723726	346972824	/nfs/dbraw/zinc/97/28/24/346972824.db2.gz	AAVHECBNSNZYLZ-NXEZZACHSA-N	1	0	142.266	2.025	50	5		AEBARO
CC[N@@+]1(C)CCCC[C@@H]1C	605723727	346972873	/nfs/dbraw/zinc/97/28/73/346972873.db2.gz	AAVHECBNSNZYLZ-UWVGGRQHSA-N	1	0	142.266	2.025	50	5		AEBARO
CC[C@@H]1CCCC[N@+]1(C)CC	606422355	346982136	/nfs/dbraw/zinc/98/21/36/346982136.db2.gz	UIQHUHPIRRYLDE-MNOVXSKESA-N	1	0	156.293	2.415	50	5		AEBARO
CC[C@H]1CCCC[N@+]1(C)CC	606422356	346982218	/nfs/dbraw/zinc/98/22/18/346982218.db2.gz	UIQHUHPIRRYLDE-QWRGUYRKSA-N	1	0	156.293	2.415	50	5		AEBARO
CC[C@H]1CCCC[N@@+]1(C)CC	606422357	346982367	/nfs/dbraw/zinc/98/23/67/346982367.db2.gz	UIQHUHPIRRYLDE-WDEREUQCSA-N	1	0	156.293	2.415	50	5		AEBARO
CC[C@@H]1CCCC[N@@+]1(C)CC	606422354	346982611	/nfs/dbraw/zinc/98/26/11/346982611.db2.gz	UIQHUHPIRRYLDE-GHMZBOCLSA-N	1	0	156.293	2.415	50	5		AEBARO
CC[N@+]1(C)[C@@H](C)CCC[C@H]1C	606422341	346982636	/nfs/dbraw/zinc/98/26/36/346982636.db2.gz	QOURMEHOWGLDIZ-URLYPYJESA-N	1	0	156.293	2.414	50	5		AEBARO
C[C@@H](c1ccccc1)[N+](C)(C)C	2003477	351301291	/nfs/dbraw/zinc/30/12/91/351301291.db2.gz	RLGJGURRNUODBC-JTQLQIEISA-N	1	0	164.272	2.454	50	5		AEBARO
C[N+](C)(C)C1CCCCCC1	37634315	351470907	/nfs/dbraw/zinc/47/09/07/351470907.db2.gz	OTJSLMNEAZNYCO-UHFFFAOYSA-N	1	0	156.293	2.415	50	5		AEBARO
C#[N+]c1ccc([N+](=O)[O-])cc1	95697860	351671802	/nfs/dbraw/zinc/67/18/02/351671802.db2.gz	WQFPYEBGLBCQOY-UHFFFAOYSA-N	1	0	148.121	2.146	50	5	in-vitro	AEBARO
C#[N+]c1ccc([N+](=O)[O-])cc1OC	95851610	351674705	/nfs/dbraw/zinc/67/47/05/351674705.db2.gz	VDKINYWOFNMGRL-UHFFFAOYSA-N	1	0	178.147	2.154	50	5	in-vitro	AEBARO
C#[N+]c1cc([N+](=O)[O-])ccc1C	95851608	351674742	/nfs/dbraw/zinc/67/47/42/351674742.db2.gz	ZNGHGSVYBZGDJE-UHFFFAOYSA-N	1	0	162.148	2.454	50	5	in-vitro	AEBARO
C#[N+]c1ccc([N+](=O)[O-])cc1C	100000370	351686010	/nfs/dbraw/zinc/68/60/10/351686010.db2.gz	XYUPYRZEVUIFDN-UHFFFAOYSA-N	1	0	162.148	2.454	50	5	in-vitro	AEBARO
C[N+](C)(C)CCC1=CCC=CC1	3070191	371616997	/nfs/dbraw/zinc/61/69/97/371616997.db2.gz	SBEZJJPTCRPEDH-UHFFFAOYSA-N	1	0	166.288	2.359	50	5		AEBARO
C[N+](C)(C)CC=C1C=CCC=C1	3070197	371617041	/nfs/dbraw/zinc/61/70/41/371617041.db2.gz	XVHCAWYMMJMPKJ-UHFFFAOYSA-N	1	0	164.272	2.135	50	5		AEBARO
C[N+](C)(C)CCC1C=CCC=C1	3070194	371617170	/nfs/dbraw/zinc/61/71/70/371617170.db2.gz	YCVAHNZFWSPVOC-UHFFFAOYSA-N	1	0	166.288	2.215	50	5		AEBARO
CC[N@+]1(C)C[C@@H](C)C[C@@H](C)C1	255994631	371738650	/nfs/dbraw/zinc/73/86/50/371738650.db2.gz	PLABWEYBNUBTTM-URLYPYJESA-N	1	0	156.293	2.129	50	5		AEBARO