smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NCC(=O)ONCC(=O)[O-]	104555741	573005810	/nfs/dbraw/zinc/00/58/10/573005810.db2.gz	UGNUOHCYPLKZCK-UHFFFAOYSA-N	-1	0	148.118	-1.923	40	30		AAEBRM
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	5178399	574412462	/nfs/dbraw/zinc/41/24/62/574412462.db2.gz	IAJILQKETJEXLJ-KLVWXMOXSA-N	-1	0	194.139	-3.287	40	30	endogenous,in-vitro	AAEBRM
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	11616411	574412964	/nfs/dbraw/zinc/41/29/64/574412964.db2.gz	IAJILQKETJEXLJ-QMKXCQHVSA-N	-1	0	194.139	-3.287	40	30	endogenous,in-vitro	AAEBRM
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]	18141652	574413924	/nfs/dbraw/zinc/41/39/24/574413924.db2.gz	IAJILQKETJEXLJ-MBMOQRBOSA-N	-1	0	194.139	-3.287	40	30	endogenous,in-vitro	AAEBRM
O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	100389586	574418478	/nfs/dbraw/zinc/41/84/78/574418478.db2.gz	IAJILQKETJEXLJ-STGXQOJASA-N	-1	0	194.139	-3.287	40	30	endogenous,in-vitro	AAEBRM
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	100389582	574418485	/nfs/dbraw/zinc/41/84/85/574418485.db2.gz	IAJILQKETJEXLJ-FCAWWPLPSA-N	-1	0	194.139	-3.287	40	30	endogenous,in-vitro	AAEBRM
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	100389564	574418489	/nfs/dbraw/zinc/41/84/89/574418489.db2.gz	IAJILQKETJEXLJ-NEEWWZBLSA-N	-1	0	194.139	-3.287	40	30	endogenous,in-vitro	AAEBRM
CC(=NNC1=[NH+]CCN1)C(=O)[O-]	39058840	166052863	/nfs/dbraw/zinc/05/28/63/166052863.db2.gz	BLHCQFUDHBUSOM-RUDMXATFSA-N	-1	0	170.172	-1.004	40	30		AAEBRM
CN=CC1C(=O)[N-]C(=O)NC1=O	100272119	166072349	/nfs/dbraw/zinc/07/23/49/166072349.db2.gz	DFYYRVRBBKKZIU-FARCUNLSSA-N	-1	0	169.140	-1.183	40	30		AAEBRM
CC(=O)On1cc(F)c(=O)[n-]c1=O	1083182	166296193	/nfs/dbraw/zinc/29/61/93/166296193.db2.gz	XMVHMKJVBOLGHR-UHFFFAOYSA-N	-1	0	188.114	-1.349	40	30		AAEBRM
C[C@@H](S)C(=O)N[C@@H](CO)C(=O)[O-]	65743187	168402175	/nfs/dbraw/zinc/40/21/75/168402175.db2.gz	NGCWQOJBMCFVRB-DMTCNVIQSA-N	-1	0	193.224	-1.134	40	30	in-vitro	AAEBRM
Cn1nc(C#N)c(=O)[n-]c1=O	1686837	169059691	/nfs/dbraw/zinc/05/96/91/169059691.db2.gz	PKJZNQYXTPSJAS-UHFFFAOYSA-N	-1	0	152.113	-1.660	40	30		AAEBRM
N#CCCn1ncc(=O)[n-]c1=O	1584613	169095295	/nfs/dbraw/zinc/09/52/95/169095295.db2.gz	JXKCHRVBPVVZHZ-UHFFFAOYSA-N	-1	0	166.140	-1.155	40	30		AAEBRM
N/C(=N\O)c1c[nH]c(=O)[nH]c1=O	62710764	169132347	/nfs/dbraw/zinc/13/23/47/169132347.db2.gz	HYODOBTXWOICRY-UHFFFAOYSA-N	-1	0	170.128	-1.842	40	30		AAEBRM
NC1=NC(=O)[N-]C(=O)C1=NO	101172701	169144135	/nfs/dbraw/zinc/14/41/35/169144135.db2.gz	XXVDFSPMXBAMHO-QPIMQUGISA-N	-1	0	156.101	-1.367	40	30		AAEBRM
NC1=NC(=O)[N-]C(=O)C1=NO	104156202	169145361	/nfs/dbraw/zinc/14/53/61/169145361.db2.gz	XXVDFSPMXBAMHO-UNXLUWIOSA-N	-1	0	156.101	-1.367	40	30		AAEBRM
N=C1NC(=O)C(=N[O-])C(=O)N1	8619223	169145489	/nfs/dbraw/zinc/14/54/89/169145489.db2.gz	FTURGSNQPANNFH-UHFFFAOYSA-N	-1	0	156.101	-2.003	40	30		AAEBRM
NC(=O)/C=C\NC(=O)/C=N\[O-]	104056761	169145935	/nfs/dbraw/zinc/14/59/35/169145935.db2.gz	QSQKMLSXKVSYMJ-DVWHOSDNSA-N	-1	0	157.129	-1.438	40	30		AAEBRM
NC(=O)/C=C/NC(=O)/C=N\[O-]	17354833	169146365	/nfs/dbraw/zinc/14/63/65/169146365.db2.gz	QSQKMLSXKVSYMJ-PKTZTGOHSA-N	-1	0	157.129	-1.438	40	30		AAEBRM
NC(=O)/C=C\NC(=O)/C=N/[O-]	104056765	169146398	/nfs/dbraw/zinc/14/63/98/169146398.db2.gz	QSQKMLSXKVSYMJ-CKRIMZSVSA-N	-1	0	157.129	-1.438	40	30		AAEBRM
NC(=O)/C=C/NC(=O)/C=N/[O-]	100139966	169146839	/nfs/dbraw/zinc/14/68/39/169146839.db2.gz	QSQKMLSXKVSYMJ-URUMLEIASA-N	-1	0	157.129	-1.438	40	30		AAEBRM
NC(=O)C1=C([O-])C(=O)NC1=O	5566459	169147838	/nfs/dbraw/zinc/14/78/38/169147838.db2.gz	BTVBGSMPURCZLW-UHFFFAOYSA-N	-1	0	156.097	-2.060	40	30		AAEBRM
O=C1OC([C@@H](O)CO)=C([O-])C1O	100057600	169365949	/nfs/dbraw/zinc/36/59/49/169365949.db2.gz	TYQCGQRIZGCHNB-VHUNDSFISA-N	-1	0	176.124	-1.407	40	30	in-vitro	AAEBRM
O=C1OC([C@@H](O)CO)=C([O-])C1O	100019304	169365957	/nfs/dbraw/zinc/36/59/57/169365957.db2.gz	TYQCGQRIZGCHNB-JLAZNSOCSA-N	-1	0	176.124	-1.407	40	30	in-vivo	AAEBRM
O=C1OC([C@H](O)CO)=C([O-])C1O	100057602	169366003	/nfs/dbraw/zinc/36/60/03/169366003.db2.gz	TYQCGQRIZGCHNB-DUZGATOHSA-N	-1	0	176.124	-1.407	40	30	in-vitro	AAEBRM
O=C1OC([C@H](O)CO)=C([O-])C1O	100028197	169366042	/nfs/dbraw/zinc/36/60/42/169366042.db2.gz	TYQCGQRIZGCHNB-MVHIGOERSA-N	-1	0	176.124	-1.407	40	30	in-man,metabolite	AAEBRM
O=C[C@@H](O)C(=O)[O-]	895513	169399172	/nfs/dbraw/zinc/39/91/72/169399172.db2.gz	QWBAFPFNGRFSFB-UWTATZPHSA-N	-1	0	104.061	-1.369	40	30	endogenous,in-man	AAEBRM
[O-]/N=C\[C@@H](O)[C@@H](O)[C@@H](O)CO	104193162	169434242	/nfs/dbraw/zinc/43/42/42/169434242.db2.gz	OKDOWAAKOUUJPX-FMJHUMJUSA-N	-1	0	165.145	-2.479	40	30		AAEBRM
NC(=S)N/N=C\C(=O)[O-]	13513177	171027687	/nfs/dbraw/zinc/02/76/87/171027687.db2.gz	LBPGMKDNBOKEEF-KTAJNNJTSA-N	-1	0	147.159	-1.110	40	30		AAEBRM
O=[N+]([O-])/C(=N/[O-])c1n(O)cc[n+]1[O-]	16383639	171030300	/nfs/dbraw/zinc/03/03/00/171030300.db2.gz	YSPJYQOUUFNHAH-HWKANZROSA-N	-1	0	188.099	-1.229	40	30		AAEBRM
N#Cc1c(NCCO)[nH]c(=O)[n-]c1=O	46088726	171153642	/nfs/dbraw/zinc/15/36/42/171153642.db2.gz	JHPOKSOLXOZVBQ-UHFFFAOYSA-N	-1	0	196.166	-1.249	40	30		AAEBRM
C#CCOC[C@H](O)CS(=O)(=O)[O-]	5380572	171204992	/nfs/dbraw/zinc/20/49/92/171204992.db2.gz	GBRKAYFOSKXRPK-LURJTMIESA-N	-1	0	194.208	-1.115	40	30		AAEBRM
C#CCOC[C@@H](O)CS(=O)(=O)[O-]	2243850	171208175	/nfs/dbraw/zinc/20/81/75/171208175.db2.gz	GBRKAYFOSKXRPK-ZCFIWIBFSA-N	-1	0	194.208	-1.115	40	30		AAEBRM
N#Cc1c(N)[n-]n2c(=O)cnnc12	100858054	190612331	/nfs/dbraw/zinc/61/23/31/190612331.db2.gz	FIMDQCWUGAXZAH-UHFFFAOYSA-N	-1	0	176.139	-1.129	40	30		AAEBRM
CN1C(=O)C(=N[O-])C(=O)N(C)C1=O	5437919	207351009	/nfs/dbraw/zinc/35/10/09/207351009.db2.gz	BVSCIXRAKUKIET-UHFFFAOYSA-N	-1	0	185.139	-1.133	40	30		AAEBRM
NC(=O)NC(=O)C([N+](=O)[O-])=[N+]([O-])[O-]	96675096	207354397	/nfs/dbraw/zinc/35/43/97/207354397.db2.gz	VLZUKENRQYEUKU-UHFFFAOYSA-N	-1	0	192.087	-2.244	40	30		AAEBRM
N#Cc1c(N)[n-]n2c(=O)cnnc12	103536392	264805365	/nfs/dbraw/zinc/80/53/65/264805365.db2.gz	PCUNBKHLLWDIKB-UHFFFAOYSA-N	-1	0	176.139	-1.129	40	30		AAEBRM
CNN=Cc1cc(=O)[nH]c(=O)[nH]1	1686090	342958297	/nfs/dbraw/zinc/95/82/97/342958297.db2.gz	IIIGHGPEWFBVHQ-FPYGCLRLSA-N	-1	0	168.156	-1.384	40	30		AAEBRM
CN(C)n1cc(C#N)c(=O)[n-]c1=O	1689635	342958812	/nfs/dbraw/zinc/95/88/12/342958812.db2.gz	HOJFUAVZYZELIS-UHFFFAOYSA-N	-1	0	180.167	-1.394	40	30		AAEBRM
CN1CC(=O)NC1=[NH+]P(=O)([O-])[O-]	4216342	342988643	/nfs/dbraw/zinc/98/86/43/342988643.db2.gz	HIPLEPXPNLWKCQ-UHFFFAOYSA-N	-1	0	193.099	-1.503	40	30	endogenous,in-man	AAEBRM
C[C@H](O)C(=O)NO	4522190	342992382	/nfs/dbraw/zinc/99/23/82/342992382.db2.gz	UMWLLBUJJGXZFQ-REOHCLBHSA-N	-1	0	105.093	-1.127	40	30		AAEBRM
CNN=Cc1cc(=O)[nH]c(=O)[nH]1	17418957	343046951	/nfs/dbraw/zinc/04/69/51/343046951.db2.gz	IIIGHGPEWFBVHQ-BAQGIRSFSA-N	-1	0	168.156	-1.384	40	30		AAEBRM
C[C@H](S)C(=O)N[C@@H](CO)C(=O)[O-]	65743186	343408963	/nfs/dbraw/zinc/40/89/63/343408963.db2.gz	NGCWQOJBMCFVRB-IMJSIDKUSA-N	-1	0	193.224	-1.134	40	30	in-vitro	AAEBRM
CN1C(=N)C(=NO)C(=O)N=C1[O-]	299888337	344957205	/nfs/dbraw/zinc/95/72/05/344957205.db2.gz	FXTBDNVUTFHTTK-UHFFFAOYSA-N	-1	0	170.128	-1.025	40	30		AAEBRM
O=C[C@H](O)C(=O)[O-]	895511	351282362	/nfs/dbraw/zinc/28/23/62/351282362.db2.gz	QWBAFPFNGRFSFB-REOHCLBHSA-N	-1	0	104.061	-1.369	40	30	endogenous,in-man	AAEBRM
[O-]/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4691989	351332529	/nfs/dbraw/zinc/33/25/29/351332529.db2.gz	FQDOAQMGAIINEJ-VUZDSOHLSA-N	-1	0	195.171	-3.118	40	30		AAEBRM
[O-]/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	4691988	351332575	/nfs/dbraw/zinc/33/25/75/351332575.db2.gz	FQDOAQMGAIINEJ-QPDPGCTKSA-N	-1	0	195.171	-3.118	40	30		AAEBRM
[O-]/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4691987	351332589	/nfs/dbraw/zinc/33/25/89/351332589.db2.gz	FQDOAQMGAIINEJ-XZNAQROKSA-N	-1	0	195.171	-3.118	40	30		AAEBRM
[O-]/N=C/[C@@H](O)[C@@H](O)[C@H](O)CO	4783295	351333372	/nfs/dbraw/zinc/33/33/72/351333372.db2.gz	OKDOWAAKOUUJPX-MKADQVAJSA-N	-1	0	165.145	-2.479	40	30		AAEBRM
[O-]/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO	4783294	351333391	/nfs/dbraw/zinc/33/33/91/351333391.db2.gz	OKDOWAAKOUUJPX-LACZDSEISA-N	-1	0	165.145	-2.479	40	30		AAEBRM
[O-]/N=C\[C@@H](O)[C@@H](O)[C@H](O)CO	104193167	351710569	/nfs/dbraw/zinc/71/05/69/351710569.db2.gz	OKDOWAAKOUUJPX-GQBSBPGKSA-N	-1	0	165.145	-2.479	40	30		AAEBRM
[O-]N=C(c1nn[nH]n1)c1nn[nH]n1	95121020	1224181774	/nfs/dbraw/zinc/18/17/74/1224181774.db2.gz	TXRZKHCSOAABIP-UHFFFAOYSA-N	-1	0	181.119	-2.061	40	30		AAEBRM
O=C([O-])C=NN1CC(=O)NC1=O	34133802	527549984	/nfs/dbraw/zinc/54/99/84/527549984.db2.gz	JLGNBZNUPRFZII-LZCJLJQNSA-N	-1	0	171.112	-1.391	40	30	in-vitro	AAEBRM
[O-]/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	104328988	527584879	/nfs/dbraw/zinc/58/48/79/527584879.db2.gz	FQDOAQMGAIINEJ-JSPGGSMTSA-N	-1	0	195.171	-3.118	40	30		AAEBRM
[O-]/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	104328984	527612030	/nfs/dbraw/zinc/61/20/30/527612030.db2.gz	FQDOAQMGAIINEJ-QZVYSEDRSA-N	-1	0	195.171	-3.118	40	30		AAEBRM