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)Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000000266847	378458722	/nfs/dbraw/zinc/45/87/22/378458722.db2.gz	SCCJMBCXUAFVEL-UHFFFAOYSA-N	0	3	304.354	-0.591	50	30		DBEAHN
CCn1cc(C#N)c(=O)n(C[C@@H](O)CN2CCC(C)CC2)c1=O	ZINC000071825107	380833879	/nfs/dbraw/zinc/83/38/79/380833879.db2.gz	AYBKKUSCMNNNFP-AWEZNQCLSA-N	0	3	320.393	-0.006	50	30		DBEAHN
N#Cc1ccc(CN2CCN(C(CO)CO)C[C@@H](O)C2)cc1	ZINC000217521703	382641898	/nfs/dbraw/zinc/64/18/98/382641898.db2.gz	RLAKIPMJVUYSDP-INIZCTEOSA-N	0	3	305.378	-0.610	50	30		DBEAHN
N#Cc1ccc(S(=O)(=O)[N-]CCN2CC[NH2+]CC2)c(F)c1	ZINC000237715910	202337089	/nfs/dbraw/zinc/33/70/89/202337089.db2.gz	GYJMWCYFOZLRLG-UHFFFAOYSA-N	0	3	312.370	-0.119	50	30		DBEAHN
COCCN(CCC#N)S(=O)(=O)N1C[C@H]2CN(C)C[C@H]2C1	ZINC000225712198	392153497	/nfs/dbraw/zinc/15/34/97/392153497.db2.gz	LPMAGEUFZSNFLR-BETUJISGSA-N	0	3	316.427	-0.413	50	30		DBEAHN
C=C(C)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C	ZINC000000079575	374784274	/nfs/dbraw/zinc/78/42/74/374784274.db2.gz	GTSHSSIJAUIEBY-UHFFFAOYSA-N	0	3	306.370	-0.027	50	30		DBEAHN
CN1C[C@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)C1	ZINC000080631555	290302724	/nfs/dbraw/zinc/30/27/24/290302724.db2.gz	JEANYWWBJSDKHQ-DTORHVGOSA-N	0	3	301.386	-0.883	50	30		DBEAHN
CN(C)C[C@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	ZINC000071833174	382696533	/nfs/dbraw/zinc/69/65/33/382696533.db2.gz	IKUKSVUHSMXZCQ-LLVKDONJSA-N	0	3	305.382	-0.124	50	30		DBEAHN
N=C(N)Nc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1	ZINC000006017179	181306267	/nfs/dbraw/zinc/30/62/67/181306267.db2.gz	FVZSZWIZVTWPPD-UHFFFAOYSA-N	0	3	324.366	-0.511	50	30		DBEAHN
C#CCNC(=O)[C@@H](NC(=O)c1ccc(CN(C)C)cc1)[C@@H](C)O	ZINC000426505592	257248343	/nfs/dbraw/zinc/24/83/43/257248343.db2.gz	ALOURNJFUPFZSN-DOMZBBRYSA-N	0	3	317.389	-0.023	50	30		DBEAHN
C/C(=N\[O-])C(=O)NCCC[NH2+]CCCNC(=O)/C(C)=N/O	ZINC000012650630	374346085	/nfs/dbraw/zinc/34/60/85/374346085.db2.gz	YTLCBOMPDFFOGW-CZCYGEDCSA-N	0	3	301.347	-0.711	50	30		DBEAHN
CN(C)[C@H]1CCN(CC(=O)N2CCn3nc(C#N)cc3C2)C1	ZINC000244601877	382677630	/nfs/dbraw/zinc/67/76/30/382677630.db2.gz	DTHZDMYJLNSDLV-ZDUSSCGKSA-N	0	3	302.382	-0.267	50	30		DBEAHN
CN(C)[C@@H]1CCN(CC(=O)N2CCn3nc(C#N)cc3C2)C1	ZINC000244601876	276783127	/nfs/dbraw/zinc/78/31/27/276783127.db2.gz	DTHZDMYJLNSDLV-CYBMUJFWSA-N	0	3	302.382	-0.267	50	30		DBEAHN
C=CCNC(=O)[C@H](C)N1CCC(N2CCN(CCO)CC2)CC1	ZINC001529100015	1014517324	/nfs/dbraw/zinc/51/73/24/1014517324.db2.gz	MGTODCUFQMHIST-HNNXBMFYSA-N	0	3	324.469	-0.249	50	30		DBEAHN
CCn1cc(C#N)c(=O)n(C[C@H](O)CN2CCC(C)CC2)c1=O	ZINC000071825106	380833552	/nfs/dbraw/zinc/83/35/52/380833552.db2.gz	AYBKKUSCMNNNFP-CQSZACIVSA-N	0	3	320.393	-0.006	50	30		DBEAHN
CN(C)C[C@@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	ZINC000071833175	382696448	/nfs/dbraw/zinc/69/64/48/382696448.db2.gz	IKUKSVUHSMXZCQ-NSHDSACASA-N	0	3	305.382	-0.124	50	30		DBEAHN
N#Cc1ccc(CN2CCN(C(CO)CO)C[C@H](O)C2)cc1	ZINC000097657348	374300206	/nfs/dbraw/zinc/30/02/06/374300206.db2.gz	RLAKIPMJVUYSDP-MRXNPFEDSA-N	0	3	305.378	-0.610	50	30		DBEAHN
Cn1nc2c(cc1=O)CN(CCC(=O)N(CC#N)CC#N)CC2	ZINC000078931575	382586600	/nfs/dbraw/zinc/58/66/00/382586600.db2.gz	NSELAVVVQJDIEH-UHFFFAOYSA-N	0	3	314.349	-0.596	50	30		DBEAHN
C=C(C)Cn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000010105223	382695793	/nfs/dbraw/zinc/69/57/93/382695793.db2.gz	GKENDBWCVUAPGH-UHFFFAOYSA-N	0	3	318.381	-0.581	50	30		DBEAHN
C=CCNC(=O)[C@@H](C)N1CCC(N2CCN(CCO)CC2)CC1	ZINC001529100016	1014516100	/nfs/dbraw/zinc/51/61/00/1014516100.db2.gz	MGTODCUFQMHIST-OAHLLOKOSA-N	0	3	324.469	-0.249	50	30		DBEAHN
Cn1c(NC2CCN(C3CC3)CC2)c(C#N)c(=O)n(C)c1=O	ZINC000014168648	374898214	/nfs/dbraw/zinc/89/82/14/374898214.db2.gz	SSWUGYOXNLBVEY-UHFFFAOYSA-N	0	3	303.366	-0.006	50	30		DBEAHN
C#CCN(C)CCCNC(=O)c1ccc(S(=O)(=O)NC)nc1	ZINC000294061636	335119832	/nfs/dbraw/zinc/11/98/32/335119832.db2.gz	VBRGMHJYYLIFAH-UHFFFAOYSA-N	0	3	324.406	-0.325	50	30		DBEAHN