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@H](N)C(=O)N[C@H](C)P(=O)([O-])[O-]	37011464	343157351	/nfs/dbraw/zinc/15/73/51/343157351.db2.gz	BHAYDBSYOBONRV-IMJSIDKUSA-N	-2	3	196.143	-1.027	40	0	in-man	AAABHL
C[C@@H](N)C(=O)N[C@@H](C)P(=O)([O-])[O-]	37011462	168358804	/nfs/dbraw/zinc/35/88/04/168358804.db2.gz	BHAYDBSYOBONRV-QWWZWVQMSA-N	-2	3	196.143	-1.027	40	0		AAABHL
C[C@@H](NC(=O)[C@@H](C)N)P(=O)([O-])[O-]	37011466	168377031	/nfs/dbraw/zinc/37/70/31/168377031.db2.gz	BHAYDBSYOBONRV-DMTCNVIQSA-N	-2	3	196.143	-1.027	40	0		AAABHL
Cn1cc2c(=O)n([O-])c(=O)nc-2[n-]1	1668130	169043965	/nfs/dbraw/zinc/04/39/65/169043965.db2.gz	OPNIJJNIGLYAHI-UHFFFAOYSA-N	-2	3	182.139	-1.388	40	0		AAABHL
NC(=O)Cc1ncc(C(=O)[O-])c(=O)[n-]1	50103005	169154875	/nfs/dbraw/zinc/15/48/75/169154875.db2.gz	CCERCRRKTNJMJU-UHFFFAOYSA-N	-2	3	197.150	-1.504	40	0		AAABHL
NC(=O)NC(=O)CP(=O)([O-])[O-]	19203306	169157016	/nfs/dbraw/zinc/15/70/16/169157016.db2.gz	XXWVOUVNMQRIIA-UHFFFAOYSA-N	-2	3	182.072	-1.641	40	0		AAABHL
[NH3+]C(P(=O)([O-])[O-])P(=O)([O-])[O-]	100923307	169168005	/nfs/dbraw/zinc/16/80/05/169168005.db2.gz	FRCICXIVPRNPLM-UHFFFAOYSA-N	-3	3	191.016	-1.416	40	0		AAABHL
N[C@@H](C(=O)[O-])[C@@H](F)C(=O)[O-]	49756133	169241502	/nfs/dbraw/zinc/24/15/02/169241502.db2.gz	WKTWOKOOUAZXQP-JCYAYHJZSA-N	-2	3	151.093	-1.179	40	0		AAABHL
N[C@@H](C(=O)[O-])[C@H](F)C(=O)[O-]	49756129	169242404	/nfs/dbraw/zinc/24/24/04/169242404.db2.gz	WKTWOKOOUAZXQP-NHYDCYSISA-N	-2	3	151.093	-1.179	40	0		AAABHL
N[C@@H](C[S@](=O)CC(=O)[O-])C(=O)[O-]	1706920	169246984	/nfs/dbraw/zinc/24/69/84/169246984.db2.gz	DUGSIUCROZRSMS-UCWKHXCOSA-N	-2	3	195.196	-1.768	40	0	in-vitro	AAABHL
N[C@@H](C[S@@](=O)CC(=O)[O-])C(=O)[O-]	4429052	169248558	/nfs/dbraw/zinc/24/85/58/169248558.db2.gz	DUGSIUCROZRSMS-CMEQDNRLSA-N	-2	3	195.196	-1.768	40	0	in-vitro	AAABHL
N[C@H](C(=O)[O-])[C@@H](F)C(=O)[O-]	49756131	169262062	/nfs/dbraw/zinc/26/20/62/169262062.db2.gz	WKTWOKOOUAZXQP-NCGGTJAESA-N	-2	3	151.093	-1.179	40	0		AAABHL
N[C@H](C(=O)[O-])[C@H](F)C(=O)[O-]	49756127	169262531	/nfs/dbraw/zinc/26/25/31/169262531.db2.gz	WKTWOKOOUAZXQP-LWMBPPNESA-N	-2	3	151.093	-1.179	40	0		AAABHL
N[C@H](COS(=O)(=O)[O-])C(=O)[O-]	4899846	169268640	/nfs/dbraw/zinc/26/86/40/169268640.db2.gz	LFZGUGJDVUUGLK-UWTATZPHSA-N	-2	3	185.157	-1.782	40	0	in-vitro	AAABHL
N[C@H](Cn1oc(=O)[n-]c1=O)C(=O)[O-]	3870300	169269099	/nfs/dbraw/zinc/26/90/99/169269099.db2.gz	ASNFTDCKZKHJSW-UWTATZPHSA-N	-2	3	189.127	-2.459	40	0	biogenic,in-vitro	AAABHL
NC1C([O-])=NC(=O)N=C1[O-]	2572198	169283025	/nfs/dbraw/zinc/28/30/25/169283025.db2.gz	CTHDLKQXDSETJA-UHFFFAOYSA-N	-2	3	143.102	-1.649	40	0		AAABHL
Nc1c2[n-]cnc2nc(=O)n1[O-]	33748054	169283178	/nfs/dbraw/zinc/28/31/78/169283178.db2.gz	ASKVZTZNHMOSGT-UHFFFAOYSA-N	-2	3	167.128	-1.061	40	0		AAABHL
Nc1cc(=O)[n-]c([S@](=O)[O-])n1	17060376	169284029	/nfs/dbraw/zinc/28/40/29/169284029.db2.gz	RPIFYSCTCHQVSL-UHFFFAOYSA-N	-2	3	175.169	-1.067	40	0		AAABHL
Nc1cc(S(=O)(=O)[O-])[n-]c(=O)n1	2023513	169287355	/nfs/dbraw/zinc/28/73/55/169287355.db2.gz	SOYQBNBKURMRAQ-UHFFFAOYSA-N	-2	3	191.168	-1.401	40	0		AAABHL
Nc1[n-]c(=O)nc2[n-]c(=O)[nH]c12	95617504	169304919	/nfs/dbraw/zinc/30/49/19/169304919.db2.gz	XFBOJHLYDJZYSP-UHFFFAOYSA-N	-2	3	167.128	-1.478	40	0	endogenous,in-man	AAABHL
Nc1nc(CC(=O)[O-])cc(=O)[n-]1	4714999	169305008	/nfs/dbraw/zinc/30/50/08/169305008.db2.gz	NFUONTBACKPJDT-UHFFFAOYSA-N	-2	3	169.140	-1.021	40	0		AAABHL
Nc1nc2c(=O)[n-]c(=O)[nH]c2c(=O)[n-]1	4878845	169306942	/nfs/dbraw/zinc/30/69/42/169306942.db2.gz	SWGXUPWNENQSSE-UHFFFAOYSA-N	-2	3	195.138	-1.706	40	0		AAABHL
O=C([O-])CN[C@@H](CO)C(=O)[O-]	5829539	169340906	/nfs/dbraw/zinc/34/09/06/169340906.db2.gz	NAALTSITEQTADZ-VKHMYHEASA-N	-2	3	163.129	-1.894	40	0	endogenous,in-man	AAABHL
O=C([O-])CN[C@@H](CC(=O)[O-])C(=O)[O-]	36448424	169341354	/nfs/dbraw/zinc/34/13/54/169341354.db2.gz	BTLHODXEDLCLAD-VKHMYHEASA-N	-3	3	191.139	-1.412	40	0		AAABHL
O=c1cc([O-])nc(N2CCOCC2)[n-]1	100028592	169368770	/nfs/dbraw/zinc/36/87/70/169368770.db2.gz	QKALNAZQIMFQEC-UHFFFAOYSA-N	-2	3	197.194	-1.279	40	0		AAABHL
O=C1[N-]C(=O)[C@](O)(C(=O)[O-])N1	4791994	169385282	/nfs/dbraw/zinc/38/52/82/169385282.db2.gz	BXTYRIKKNHXERN-BYPYZUCNSA-N	-2	3	160.085	-2.401	40	0		AAABHL
O=C1[N-][C@@H](O)n2c(=O)[n-]c(=O)n21	1619978	169388362	/nfs/dbraw/zinc/38/83/62/169388362.db2.gz	KPLHEIHNRIXGJW-PVQJCKRUSA-N	-2	3	172.100	-2.642	40	0		AAABHL
O=C1[N-][C@H](O)n2c(=O)[n-]c(=O)n21	5885539	169389362	/nfs/dbraw/zinc/38/93/62/169389362.db2.gz	KPLHEIHNRIXGJW-SFOWXEAESA-N	-2	3	172.100	-2.642	40	0		AAABHL
O=CN([O-])CC(=O)[O-]	1482078	169397648	/nfs/dbraw/zinc/39/76/48/169397648.db2.gz	URJHVPKUWOUENU-UHFFFAOYSA-N	-2	3	119.076	-1.081	40	0	in-vivo	AAABHL
O=c1[nH]c([O-])c2ncnc-2n1[O-]	1728358	171001992	/nfs/dbraw/zinc/00/19/92/171001992.db2.gz	WYOFOAXXUITNKN-UHFFFAOYSA-N	-2	3	168.112	-1.350	40	0		AAABHL
O=c1[n-]c([O-])c2ncnc-2n1[O-]	1728358	171001995	/nfs/dbraw/zinc/00/19/95/171001995.db2.gz	WYOFOAXXUITNKN-UHFFFAOYSA-N	-3	3	168.112	-1.350	40	0		AAABHL
O=C([O-])c1[nH]c(=O)[n-]c(=O)c1CO	2024859	171003510	/nfs/dbraw/zinc/00/35/10/171003510.db2.gz	WJPUIAHEIGFMSY-UHFFFAOYSA-N	-2	3	186.123	-1.746	40	0		AAABHL
O=C([O-])C(=O)CP(=O)([O-])[O-]	4095926	171011353	/nfs/dbraw/zinc/01/13/53/171011353.db2.gz	CHDDAVCOAOFSLD-UHFFFAOYSA-N	-3	3	168.041	-1.182	40	0	in-vivo	AAABHL
O=c1[n-][nH]c(=O)n1[O-]	5085335	171015610	/nfs/dbraw/zinc/01/56/10/171015610.db2.gz	YLISVVKTUVAGCN-UHFFFAOYSA-N	-2	3	117.064	-1.898	40	0		AAABHL
O=C([O-])CNc1c[nH]c(=O)[n-]c1=O	2116020	171161757	/nfs/dbraw/zinc/16/17/57/171161757.db2.gz	SEHSNEDHRLPAFU-UHFFFAOYSA-N	-2	3	185.139	-1.440	40	0	biogenic	AAABHL
O=C([O-])CN[C@H](CO)C(=O)[O-]	1587149	171162796	/nfs/dbraw/zinc/16/27/96/171162796.db2.gz	NAALTSITEQTADZ-GSVOUGTGSA-N	-2	3	163.129	-1.894	40	0	endogenous,in-man	AAABHL
NC(=O)c1nc(=O)[n-]c(=O)[n-]1	5116775	171198000	/nfs/dbraw/zinc/19/80/00/171198000.db2.gz	HJXJVORILFDIOT-UHFFFAOYSA-N	-2	3	156.101	-2.031	40	0	in-vitro	AAABHL
Cc1nc2c(=O)[n-]c(=O)[nH]c2c(=O)[n-]1	1597927	342950464	/nfs/dbraw/zinc/95/04/64/342950464.db2.gz	SYMCGYINJBVWKB-UHFFFAOYSA-N	-2	3	194.150	-1.392	40	0		AAABHL
CC1=C([O-])NC(=O)C=C([O-])NC1=O	1614584	342952352	/nfs/dbraw/zinc/95/23/52/342952352.db2.gz	HHKDWILGXDERBA-UHFFFAOYSA-N	-2	3	184.151	-1.688	40	0		AAABHL
O=C1[N-]C(=O)[C@@](O)(C(=O)[O-])N1	1671554	342956388	/nfs/dbraw/zinc/95/63/88/342956388.db2.gz	BXTYRIKKNHXERN-SCSAIBSYSA-N	-2	3	160.085	-2.401	40	0		AAABHL
CNC(=O)NC(=O)CP(=O)([O-])[O-]	19203309	343051911	/nfs/dbraw/zinc/05/19/11/343051911.db2.gz	KJUROXNSJSAGCL-UHFFFAOYSA-N	-2	3	196.099	-1.380	40	0		AAABHL
[O-]c1cc([O-])n(C2=NCCN2)n1	1590883	351289328	/nfs/dbraw/zinc/28/93/28/351289328.db2.gz	QVQVOLBEBCPDNS-UHFFFAOYSA-N	-2	3	168.156	-1.311	40	0		AAABHL
O=Cc1c(C(=O)[O-])[nH]c(=O)[n-]c1=O	1642471	351291271	/nfs/dbraw/zinc/29/12/71/351291271.db2.gz	HHVNSJSWSPVZPB-UHFFFAOYSA-N	-2	3	184.107	-1.426	40	0		AAABHL
O=Cc1[nH]c(=O)[n-]c(=O)c1C(=O)[O-]	1642651	351291521	/nfs/dbraw/zinc/29/15/21/351291521.db2.gz	ATMFFISCAPDFMC-UHFFFAOYSA-N	-2	3	184.107	-1.426	40	0		AAABHL
O=P([O-])([O-])CC[C@H](O)CO	1731973	351298674	/nfs/dbraw/zinc/29/86/74/351298674.db2.gz	ZUCRMPBYWBAFDW-BYPYZUCNSA-N	-2	3	170.101	-1.093	40	0	in-vitro	AAABHL
O=P([O-])([O-])CC[C@@H](O)CO	5828862	351347307	/nfs/dbraw/zinc/34/73/07/351347307.db2.gz	ZUCRMPBYWBAFDW-SCSAIBSYSA-N	-2	3	170.101	-1.093	40	0	in-vitro	AAABHL
O=Nc1c([O-])[nH]c(=O)[n-]c1=O	104308611	351712550	/nfs/dbraw/zinc/71/25/50/351712550.db2.gz	YQLSDDPJHQTGEW-UHFFFAOYSA-N	-2	3	157.085	-1.513	40	0		AAABHL
O=C([O-])CS(=O)(=O)c1nnc[n-]1	139668318	537989853	/nfs/dbraw/zinc/98/98/53/537989853.db2.gz	SQJRPTLTYXUQGZ-UHFFFAOYSA-N	-2	3	191.168	-1.337	40	0		AAABHL