smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[C@@H]1CC[C@@H](CC)[C@@H]2CCCC[N@@H+]12	ZINC000015205547	188225069	/nfs/dbraw/zinc/22/50/69/188225069.db2.gz	NRZJZBQAXGAIHA-MCIONIFRSA-N	1	0	207.361	3.606	1	30		BHEFRO
C=CCC[N@@H+]1CC[C@H]2c3ccccc3CC[C@H]2C1	ZINC000026157238	166265447	/nfs/dbraw/zinc/26/54/47/166265447.db2.gz	PNJAQRXFMJSZTD-DOTOQJQBSA-N	1	0	241.378	3.614	1	30		BHEFRO
C=CC[NH2+][C@@H]1C(c2ccccc2)=C[C@H]2CC[C@@H]1C2	ZINC000027655533	166406172	/nfs/dbraw/zinc/40/61/72/166406172.db2.gz	NCYMZGFOAAWUDD-LXZKKBNFSA-N	1	0	239.362	3.644	1	30		BHEFRO
C=CC[NH2+][C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@H]1C2	ZINC000027655535	166406327	/nfs/dbraw/zinc/40/63/27/166406327.db2.gz	NCYMZGFOAAWUDD-KMFMINBZSA-N	1	0	239.362	3.644	1	30		BHEFRO
C=CC[C@H]1c2ccccc2CC[C@H]1[NH2+]CCC	ZINC000027741679	188233778	/nfs/dbraw/zinc/23/37/78/188233778.db2.gz	BZQXDYYMAHDTFU-JKSUJKDBSA-N	1	0	229.367	3.661	1	30		BHEFRO
[N-]=[N+]=Nc1ccc2[nH+]c3ccccc3c(N)c2c1	ZINC000027984173	187255880	/nfs/dbraw/zinc/25/58/80/187255880.db2.gz	BLGJHRPXXZXUQK-UHFFFAOYSA-N	1	0	235.250	3.912	1	30		BHEFRO
N#Cc1ccc2nc3ccc4ccccc4n3c2c1	ZINC000028869177	181133159	/nfs/dbraw/zinc/13/31/59/181133159.db2.gz	VWZNXCPFKGEPRL-UHFFFAOYSA-N	1	0	243.269	3.512	1	30		BHEFRO
C=CC[N@@H+]1CCC[C@@]2(c3ccccc3)CC[C@@H]1C2	ZINC000029307310	166356285	/nfs/dbraw/zinc/35/62/85/166356285.db2.gz	HMWVGMFZKWHIJH-IAGOWNOFSA-N	1	0	241.378	3.759	1	30		BHEFRO
C=CC[N@@H+]1CCC[C@@H](/C=C/c2ccccc2)C1	ZINC000029323420	166355643	/nfs/dbraw/zinc/35/56/43/166355643.db2.gz	LFYDIFWLHBZMPF-OFAQMXQXSA-N	1	0	227.351	3.598	1	30		BHEFRO
C=CC[N@@H+]1CCC[C@H](/C=C/c2ccccc2)C1	ZINC000029323425	166357166	/nfs/dbraw/zinc/35/71/66/166357166.db2.gz	LFYDIFWLHBZMPF-SIFUEBAJSA-N	1	0	227.351	3.598	1	30		BHEFRO
C=CCCC[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21	ZINC000042921381	166245114	/nfs/dbraw/zinc/24/51/14/166245114.db2.gz	XXKWGRARCMCTDL-HNNXBMFYSA-N	1	0	240.350	3.711	1	30		BHEFRO
C=CCCCC1=[NH+]CCc2c3ccccc3[nH]c21	ZINC000043019998	187354532	/nfs/dbraw/zinc/35/45/32/187354532.db2.gz	MYXVLTVHLOCFDI-UHFFFAOYSA-N	1	0	238.334	3.869	1	30		BHEFRO
CCCCCCCCCCCCCNC(N)=[NH2+]	ZINC000066114150	168649002	/nfs/dbraw/zinc/64/90/02/168649002.db2.gz	PERVCNVHHPNWIK-UHFFFAOYSA-N	1	0	241.423	3.780	1	30		BHEFRO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(C[NH3+])CCC	ZINC000085545026	290785237	/nfs/dbraw/zinc/78/52/37/290785237.db2.gz	XWAUJEHNVCPJSC-FCTGFMJPSA-N	1	0	247.426	3.990	1	30	biogenic,in-vitro	BHEFRO
CCCCCCC[N+](C)(C)CC1=CCC=C1	ZINC000100441132	717143310	/nfs/dbraw/zinc/14/33/10/717143310.db2.gz	DFEODKPLLAXFAQ-UHFFFAOYSA-N	1	0	221.388	3.952	1	30		BHEFRO
C=C[C@@H]([C@@H]([NH3+])C=C)[C@@H](C=C)[C@@H](C=C)[C@@H](C)C=C	ZINC000306122862	387068380	/nfs/dbraw/zinc/06/83/80/387068380.db2.gz	ZRSNCADQHRWOTK-GVRJEKJASA-N	1	0	231.383	3.728	2	30		BHEFRO
C=C[C@H](C)[C@H](C=C)[C@H](C=C)[C@H](C=C)[C@@H]([NH3+])C=C	ZINC000306122863	385258875	/nfs/dbraw/zinc/25/88/75/385258875.db2.gz	ZRSNCADQHRWOTK-QXKUPLGCSA-N	1	0	231.383	3.728	2	30		BHEFRO
C=C[C@@H]([NH3+])[C@H](C=C)[C@@H](C=C)[C@@H](C=C)[C@@H](C)C=C	ZINC000306122864	134160816	/nfs/dbraw/zinc/16/08/16/134160816.db2.gz	ZRSNCADQHRWOTK-RFBLXINOSA-N	1	0	231.383	3.728	2	30		BHEFRO
C=C[C@@H]([NH3+])[C@@H](C=C)[C@@H](C=C)[C@@H](C=C)[C@@H](C)C=C	ZINC000306122865	385253400	/nfs/dbraw/zinc/25/34/00/385253400.db2.gz	ZRSNCADQHRWOTK-UVPYHEFZSA-N	1	0	231.383	3.728	2	30		BHEFRO
CC(C)Cc1ccc([C@@H](C)NC2=[NH+]CCC2)cc1	ZINC000002659510	188100759	/nfs/dbraw/zinc/10/07/59/188100759.db2.gz	UJDUKPHQEOQLCT-CYBMUJFWSA-N	1	0	244.382	3.728	3	30		BHEFRO
C/[NH+]=C(\c1ccccc1)c1c(C)cccc1C	ZINC000013554896	187251393	/nfs/dbraw/zinc/25/13/93/187251393.db2.gz	PIHUONJWDXRQFS-WUKNDPDISA-N	1	0	223.319	3.771	3	30		BHEFRO
c1ccc(NC2=[NH+]c3ccccc3CC2)cc1	ZINC000016662357	183387260	/nfs/dbraw/zinc/38/72/60/183387260.db2.gz	FAQRBBKCMUZSRI-UHFFFAOYSA-N	1	0	222.291	3.775	3	30		BHEFRO