smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(c2nc3ccccc3c3c4ccccc4ccc23)CC1	ZINC000013742149	135702882	/nfs/dbraw/zinc/70/28/82/135702882.db2.gz	ASUOWQNSLNMXFU-UHFFFAOYSA-N	1	0	327.431	4.293	1	5		EIBFRO
COc1ccc2c(c1)c1cc(O)c(OC)cc1c1c2C[N@H+]2CCC[C@@H]2C1	ZINC000028817923	202177812	/nfs/dbraw/zinc/17/78/12/202177812.db2.gz	YGIJCEZNLVPDPL-CYBMUJFWSA-N	1	0	349.430	4.236	1	5		EIBFRO
COc1cc2c3cc(O)ccc3c3c(c2cc1OC)C[N@H+]1CCC[C@H]1C3	ZINC000072122803	203164226	/nfs/dbraw/zinc/16/42/26/203164226.db2.gz	DSYIHAGYTDJTNX-ZDUSSCGKSA-N	1	0	349.430	4.236	1	5		EIBFRO
C[NH+](C)CCCn1c2ccccc2c2c3ccccc3sc2c1=O	ZINC000027521340	202155793	/nfs/dbraw/zinc/15/57/93/202155793.db2.gz	CWEWUUWWUREOJL-UHFFFAOYSA-N	1	0	336.460	4.321	1	5		EIBFRO
c1ccc2c(c1)nc1c3ccccc3nc(CC[NH+]3CCCCC3)n21	ZINC000031848107	202211138	/nfs/dbraw/zinc/21/11/38/202211138.db2.gz	LZXQJYFWTDKEHR-UHFFFAOYSA-N	1	0	330.435	4.064	1	5		EIBFRO
Cc1c2[nH]c3ccc(C[NH2+]CCN(C)C)cc3c2c(C)c2cnccc12	ZINC000027198020	202152790	/nfs/dbraw/zinc/15/27/90/202152790.db2.gz	PFXHKFIQCWVZGJ-UHFFFAOYSA-N	1	0	346.478	4.137	1	5		EIBFRO
CC[NH+](CC)CCn1nc2c3c1ccc(N)c3sc1ccccc21	ZINC000029322586	202184596	/nfs/dbraw/zinc/18/45/96/202184596.db2.gz	YIKSPNOVLBBLAL-UHFFFAOYSA-N	1	0	338.480	4.328	1	5		EIBFRO
Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CC[N+](C)(C)C1	ZINC000082052173	717135466	/nfs/dbraw/zinc/13/54/66/717135466.db2.gz	IEOQADJNVQDEPH-UHFFFAOYSA-N	1	0	334.487	4.028	1	5		EIBFRO
COc1ccc(C[C@@H]2c3c(Cl)cccc3CC[N+]2(C)C)cc1OC	ZINC000013648606	717109344	/nfs/dbraw/zinc/10/93/44/717109344.db2.gz	HXAJABXJNSFXGJ-QGZVFWFLSA-N	1	0	346.878	4.274	1	5		EIBFRO
Cn1c2nc3ccccc3c-2c(NCCCC[NH3+])c2cc(F)ccc21	ZINC000103005750	219247730	/nfs/dbraw/zinc/24/77/30/219247730.db2.gz	NONKIPMPANHPNN-UHFFFAOYSA-N	1	0	336.414	4.121	1	5		EIBFRO
C[N+](C)(C)CCCCCCCCCCN1C(=O)c2ccccc2C1=O	ZINC000014947236	717111406	/nfs/dbraw/zinc/11/14/06/717111406.db2.gz	XMFOBGXNQDOERN-UHFFFAOYSA-N	1	0	345.507	4.110	1	5		EIBFRO
CN(C)c1ccc2c(c1)[o+]c1cc(N(C)C)ccc1c2-c1cccs1	ZINC000040393375	213297080	/nfs/dbraw/zinc/29/70/80/213297080.db2.gz	YYTOSYZNSWRWFX-UHFFFAOYSA-N	1	0	349.479	4.364	1	5		EIBFRO
C[NH+](C)CCn1c2ccccc2c2nc3cc4ccccc4cc3nc21	ZINC000001632588	209771259	/nfs/dbraw/zinc/77/12/59/209771259.db2.gz	LBLODJMEBRDDPY-UHFFFAOYSA-N	1	0	340.430	4.453	1	5		EIBFRO
COc1cc2c(cc1OC)c1c(O)cccc1c1c2C[N@H+]2CCC[C@H]2C1	ZINC000072142776	216027853	/nfs/dbraw/zinc/02/78/53/216027853.db2.gz	XEATVZZXKFURFH-ZDUSSCGKSA-N	1	0	349.430	4.236	1	5		EIBFRO
C[N+]1(C)CCC[C@@H]1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1	ZINC000045260527	717129974	/nfs/dbraw/zinc/12/99/74/717129974.db2.gz	LPJZXUYTCJIHTG-HXUWFJFHSA-N	1	0	348.466	4.475	1	5		EIBFRO
CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccc([N+](=O)[O-])cc21	ZINC000004256579	210154167	/nfs/dbraw/zinc/15/41/67/210154167.db2.gz	VXBNCOZSCHIUCP-CQSZACIVSA-N	1	0	330.432	4.065	1	5		EIBFRO
C[N+]1(C)CCC[C@@H]1[C@@H]1CSC(c2ccccc2)(c2ccccc2)O1	ZINC000035273602	213017005	/nfs/dbraw/zinc/01/70/05/213017005.db2.gz	AFLBGAQHDSOPKA-UXHICEINSA-N	1	0	340.512	4.259	1	5		EIBFRO
Cn1c2ccccc2c2c1c1cc(Cl)ccc1nc2NCCC[NH3+]	ZINC000169309480	534712520	/nfs/dbraw/zinc/71/25/20/534712520.db2.gz	CYVNWCPOSQMYTQ-UHFFFAOYSA-N	1	0	338.842	4.294	1	5		EIBFRO
CCCCCCOc1ccc(C(=O)OCCCC[N+](C)(C)C)cc1	ZINC000013741638	717109397	/nfs/dbraw/zinc/10/93/97/717109397.db2.gz	RWRWGKWHDQADAQ-UHFFFAOYSA-N	1	0	336.496	4.289	1	5		EIBFRO
C[N+](C)(C)CC[C@@]1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1	ZINC000053243980	214172773	/nfs/dbraw/zinc/17/27/73/214172773.db2.gz	IDHQFPCLXFFXFJ-FQEVSTJZSA-N	1	0	344.862	4.045	1	5		EIBFRO
C[NH+](C)CCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21	ZINC000084711800	217634728	/nfs/dbraw/zinc/63/47/28/217634728.db2.gz	VGZNWCWWERCEPK-UHFFFAOYSA-N	1	0	333.435	4.430	1	5		EIBFRO
CCc1cccc2c1[C@@H](Cc1ccc(OC)c(OC)c1)[N+](C)(C)CC2	ZINC000013648587	211597954	/nfs/dbraw/zinc/59/79/54/211597954.db2.gz	QCUFYJNYERATCK-LJQANCHMSA-N	1	0	340.487	4.183	1	5		EIBFRO
COc1ccc(C[C@H]2c3cccc(Cl)c3CC[N+]2(C)C)cc1OC	ZINC000013648618	717109418	/nfs/dbraw/zinc/10/94/18/717109418.db2.gz	QXLBOXZJSUKEDU-SFHVURJKSA-N	1	0	346.878	4.274	1	5		EIBFRO
C[C@@](C(=O)O[C@@H]1C[C@@H]2CC[C@H]1[N+]2(C)C)(c1ccccc1)C1CCCC1	ZINC000169702548	717156867	/nfs/dbraw/zinc/15/68/67/717156867.db2.gz	QFJDHDDFPKAMOX-GPQLQYNLSA-N	1	0	342.503	4.057	1	5		EIBFRO
C[NH+](C)CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21	ZINC000066074080	215006085	/nfs/dbraw/zinc/00/60/85/215006085.db2.gz	RKXGXOAZLXFWCB-UHFFFAOYSA-N	1	0	340.430	4.453	1	5		EIBFRO
Cc1cc(C)c2c(c1)n(CCC[NH+]1CCCC1)c1ccccc1c2=O	ZINC000103275059	219281319	/nfs/dbraw/zinc/28/13/19/219281319.db2.gz	JQMVVELTAKJVQI-UHFFFAOYSA-N	1	0	334.463	4.257	1	5		EIBFRO
C[N+]12CCc3c4ccccc4[nH]c3C1c1[nH]c3ccccc3c1CC2	ZINC000038969809	213230581	/nfs/dbraw/zinc/23/05/81/213230581.db2.gz	ZDAAEDYQMNYLQR-UHFFFAOYSA-N	1	0	328.439	4.297	1	5		EIBFRO
COc1ccc(C[C@H]2c3c(Cl)cccc3CC[N+]2(C)C)cc1OC	ZINC000013648608	717109620	/nfs/dbraw/zinc/10/96/20/717109620.db2.gz	HXAJABXJNSFXGJ-KRWDZBQOSA-N	1	0	346.878	4.274	1	5		EIBFRO
CC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1	ZINC000033641127	717121403	/nfs/dbraw/zinc/12/14/03/717121403.db2.gz	ZMCUJOGARKOVLZ-UHFFFAOYSA-N	1	0	340.487	4.238	1	5		EIBFRO
COc1cc2c3cc(O)ccc3c3c(c2cc1OC)C[N@H+]1CCC[C@@H]1C3	ZINC000072124337	216016546	/nfs/dbraw/zinc/01/65/46/216016546.db2.gz	DSYIHAGYTDJTNX-CYBMUJFWSA-N	1	0	349.430	4.236	1	5		EIBFRO
C[N@@H+]1CCC[C@@H]1CCNc1ccc2sc3ccccc3c(=O)c2c1	ZINC000012477116	211391685	/nfs/dbraw/zinc/39/16/85/211391685.db2.gz	UFPSLFRMJFJQLX-OAHLLOKOSA-N	1	0	338.476	4.311	3	5		EIBFRO
CCc1cccc2c1[C@H](Cc1ccc(OC)c(OC)c1)[N+](C)(C)CC2	ZINC000013648584	211598011	/nfs/dbraw/zinc/59/80/11/211598011.db2.gz	QCUFYJNYERATCK-IBGZPJMESA-N	1	0	340.487	4.183	1	5		EIBFRO
O=[N+]([O-])c1ccc(OCC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1	ZINC000013605798	211590664	/nfs/dbraw/zinc/59/06/64/211590664.db2.gz	HTYUTOAGQKZAEN-UHFFFAOYSA-N	1	0	344.386	4.025	1	5		EIBFRO
C[NH+](C)CCNc1nc2c3ccc(O)cc3ccc2c2ccccc21	ZINC000013600436	211587982	/nfs/dbraw/zinc/58/79/82/211587982.db2.gz	JLRRZOYMICHZBO-UHFFFAOYSA-N	1	0	331.419	4.220	1	5		EIBFRO
CCC[NH+]1CCC(COc2nc3ccccc3c3ncccc23)CC1	ZINC000095571600	218439061	/nfs/dbraw/zinc/43/90/61/218439061.db2.gz	MREMSPSMZSVSJS-UHFFFAOYSA-N	1	0	335.451	4.284	1	5		EIBFRO
CCCCCc1cn(-c2ccc(CC[N+]3(C)CCCCC3)cc2)nn1	ZINC000103275273	717146630	/nfs/dbraw/zinc/14/66/30/717146630.db2.gz	AMHUREWUXZPCFN-UHFFFAOYSA-N	1	0	341.523	4.173	1	5		EIBFRO
O=c1cc(C[C@H]2[NH2+]CCc3ccccc32)c2ccc3ccccc3c2o1	ZINC000064552870	214791842	/nfs/dbraw/zinc/79/18/42/214791842.db2.gz	SLSOWZHTNYTZBQ-OAQYLSRUSA-N	1	0	341.410	4.376	1	5		EIBFRO
COc1cc2c3ccc(O)cc3c3c(c2cc1OC)C[N@H+]1CCC[C@H]1C3	ZINC000072125855	216016153	/nfs/dbraw/zinc/01/61/53/216016153.db2.gz	KPTHFBDKGUGCRU-ZDUSSCGKSA-N	1	0	349.430	4.236	1	5		EIBFRO
C[n+]1c2c(cc3cc(F)ccc31)[nH]c1ccc(Br)cc12	ZINC000028472448	212620866	/nfs/dbraw/zinc/62/08/66/212620866.db2.gz	JGKZBSUDOLKBKZ-UHFFFAOYSA-O	1	0	330.180	4.200	1	5		EIBFRO
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CC3CC3)(CC1)CC2	ZINC000040428663	213303167	/nfs/dbraw/zinc/30/31/67/213303167.db2.gz	YPUAAUYYFSPUHN-UHFFFAOYSA-N	1	0	348.510	4.333	1	5		EIBFRO
C[N+]1(C)CCC[C@H]1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1	ZINC000045260530	717129784	/nfs/dbraw/zinc/12/97/84/717129784.db2.gz	LPJZXUYTCJIHTG-FQEVSTJZSA-N	1	0	348.466	4.475	1	5		EIBFRO
C[N+](C)(C)C1CCC(C(O)(c2cccs2)c2cccs2)CC1	ZINC000000002153	717087918	/nfs/dbraw/zinc/08/79/18/717087918.db2.gz	VROKFRFJNZCFMH-UHFFFAOYSA-N	1	0	336.546	4.311	1	5	in-man	EIBFRO
C[N+]1(C)CCC(OC(=O)C2(c3ccccc3)CCCCCC2)CC1	ZINC000043195396	717128365	/nfs/dbraw/zinc/12/83/65/717128365.db2.gz	YLLMZSCQYQANKC-UHFFFAOYSA-N	1	0	330.492	4.061	1	5		EIBFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccsc1)c1ccsc1)C2	ZINC000103235724	219273633	/nfs/dbraw/zinc/27/36/33/219273633.db2.gz	GYXKSBFUKPTYKI-GBEXYDAJSA-N	1	0	348.557	4.453	1	5		EIBFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1cccs1)c1cccs1)C2	ZINC000103234821	219273359	/nfs/dbraw/zinc/27/33/59/219273359.db2.gz	LCPINUBFMFYVEB-MUJYYYPQSA-N	1	0	348.557	4.453	1	5		EIBFRO
C[C@@](C(=O)O[C@@H]1C[C@H]2CC[C@@H]1[N+]2(C)C)(c1ccccc1)C1CCCC1	ZINC000169702547	717157194	/nfs/dbraw/zinc/15/71/94/717157194.db2.gz	QFJDHDDFPKAMOX-XAPVIXHLSA-N	1	0	342.503	4.057	1	5		EIBFRO
CCc1cc(O)c2c(c1)C[C@H]1c3c(cc(CC)c(O)c3-2)CC[N+]1(C)C	ZINC000238753026	717162694	/nfs/dbraw/zinc/16/26/94/717162694.db2.gz	LAVJPAQIYBTNQR-KRWDZBQOSA-O	1	0	338.471	4.119	1	5		EIBFRO
COc1cc2c3ccccc3c3c(c2cc1OC)C[N@H+]1CCC[C@H]1[C@H]3O	ZINC000066259868	215029115	/nfs/dbraw/zinc/02/91/15/215029115.db2.gz	ANQNMLURNXPSDY-PGRDOPGGSA-N	1	0	349.430	4.022	1	5		EIBFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2	ZINC000103229895	219272389	/nfs/dbraw/zinc/27/23/89/219272389.db2.gz	SPCFAZXKBQPYBW-FJPGZJACSA-N	1	0	336.499	4.330	1	5		EIBFRO
C[N+]1(C)CCC[C@H]1[C@H]1CSC(c2ccccc2)(c2ccccc2)O1	ZINC000035274587	213016825	/nfs/dbraw/zinc/01/68/25/213016825.db2.gz	AFLBGAQHDSOPKA-VQTJNVASSA-N	1	0	340.512	4.259	1	5		EIBFRO
C[N+]12CCC(OC(=O)Nc3ccsc3-c3ccccc3)(CC1)CC2	ZINC000169331622	226545251	/nfs/dbraw/zinc/54/52/51/226545251.db2.gz	WULDTQUTKIYUIV-UHFFFAOYSA-O	1	0	343.472	4.347	1	5		EIBFRO
COc1cc2c3cc(O)ccc3c3c(c2cc1OC)C[C@H]1CCC[N@H+]1C3	ZINC000013370332	560215253	/nfs/dbraw/zinc/21/52/53/560215253.db2.gz	BFZAOGGSKQRCNS-CYBMUJFWSA-N	1	0	349.430	4.236	1	5	biogenic,in-vitro	EIBFRO
C[N+](C)(C)NCCN1c2ccccc2Sc2ccc(Cl)cc21	ZINC000028246302	717115844	/nfs/dbraw/zinc/11/58/44/717115844.db2.gz	ZVYLQFNJTFRZHF-UHFFFAOYSA-N	1	0	334.896	4.154	1	5		EIBFRO
CCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2	ZINC000040952409	717127990	/nfs/dbraw/zinc/12/79/90/717127990.db2.gz	FKOCUINLFFLKCK-UHFFFAOYSA-N	1	0	336.499	4.333	1	5		EIBFRO
CC[NH+](CC)CCC[C@H](C)Nc1ccnc2ccc([N+](=O)[O-])cc21	ZINC000004256580	210153930	/nfs/dbraw/zinc/15/39/30/210153930.db2.gz	VXBNCOZSCHIUCP-AWEZNQCLSA-N	1	0	330.432	4.065	1	5		EIBFRO
C[N@@H+]1CCCN(c2nc3ccccc3c3[nH]c4ccccc4c32)CC1	ZINC000169309442	530054132	/nfs/dbraw/zinc/05/41/32/530054132.db2.gz	SGLNANGHWZNPDM-UHFFFAOYSA-N	1	0	330.435	4.011	1	5		EIBFRO
COc1cc2c3ccccc3c3c(c2cc1OC)C[N@H+]1CCC[C@@H]1[C@@H]3O	ZINC000066259903	215028987	/nfs/dbraw/zinc/02/89/87/215028987.db2.gz	ANQNMLURNXPSDY-GCJKJVERSA-N	1	0	349.430	4.022	1	5		EIBFRO
C[N@@H+]1CCC[C@H]1CCNc1ccc2sc3ccccc3c(=O)c2c1	ZINC000012477121	211392012	/nfs/dbraw/zinc/39/20/12/211392012.db2.gz	UFPSLFRMJFJQLX-HNNXBMFYSA-N	1	0	338.476	4.311	3	5		EIBFRO
C[N+](C)(C)CC[C@]1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1	ZINC000053243978	214172437	/nfs/dbraw/zinc/17/24/37/214172437.db2.gz	IDHQFPCLXFFXFJ-HXUWFJFHSA-N	1	0	344.862	4.045	1	5		EIBFRO
COc1ccc(C[C@@H]2c3cccc(Cl)c3CC[N+]2(C)C)cc1OC	ZINC000013648615	211598806	/nfs/dbraw/zinc/59/88/06/211598806.db2.gz	QXLBOXZJSUKEDU-GOSISDBHSA-N	1	0	346.878	4.274	1	5		EIBFRO