smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]C1CC1	ZINC000000093092	344331949	/nfs/dbraw/zinc/33/19/49/344331949.db2.gz	VTODHICVGKAGFS-UHFFFAOYSA-N	-1	1	245.260	-1.188	50	0		BAAAMM
Cn1c2ncc(=O)[n-]c2c(=O)n(C)c1=O	ZINC000000402058	351797604	/nfs/dbraw/zinc/79/76/04/351797604.db2.gz	NBBRNFADTQJWFX-UHFFFAOYSA-N	-1	1	208.177	-1.680	50	0		BAAAMM
COC(=O)[C@H]1CC(=O)[N-]N(S(C)(=O)=O)C1	ZINC000001400449	383897180	/nfs/dbraw/zinc/89/71/80/383897180.db2.gz	BLNFPUJYTALGTQ-YFKPBYRVSA-N	-1	1	236.249	-1.528	50	0		BAAAMM
COC(=O)[C@@H]1CC(=O)[N-]N(S(C)(=O)=O)C1	ZINC000001400450	342699919	/nfs/dbraw/zinc/69/99/19/342699919.db2.gz	BLNFPUJYTALGTQ-RXMQYKEDSA-N	-1	1	236.249	-1.528	50	0		BAAAMM
O[C@@]12C[C@@H]([C@H]3CO[C@@H]1O3)n1nnnc1[N-]2	ZINC000001443997	183218466	/nfs/dbraw/zinc/21/84/66/183218466.db2.gz	SXKHKEGNHDRJLK-OHKRPGQBSA-N	-1	1	211.181	-1.527	50	0		BAAAMM
NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000001569725	181352409	/nfs/dbraw/zinc/35/24/09/181352409.db2.gz	QMOQBVOBWVNSNO-UHFFFAOYSA-N	-1	1	246.223	-3.622	50	0		BAAAMM
C[C@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000001575500	342703663	/nfs/dbraw/zinc/70/36/63/342703663.db2.gz	CCQOOWAONKGYKQ-BYPYZUCNSA-N	-1	1	203.198	-2.349	50	0	in-vitro	BAAAMM
CC(C)C[C@@H](NC(=O)CN)C(=O)NCC(=O)[O-]	ZINC000001575520	342703718	/nfs/dbraw/zinc/70/37/18/342703718.db2.gz	CCBIBMKQNXHNIN-SSDOTTSWSA-N	-1	1	245.279	-1.323	50	0		BAAAMM
CN(CC(=O)[O-])C(=O)CNC(=O)CN	ZINC000001576193	342703678	/nfs/dbraw/zinc/70/36/78/342703678.db2.gz	WTUVOOODVFIARR-UHFFFAOYSA-N	-1	1	203.198	-2.396	50	0		BAAAMM
C[C@@H](O)[C@H](N)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000001580038	342704174	/nfs/dbraw/zinc/70/41/74/342704174.db2.gz	XPNSAQMEAVSQRD-FBCQKBJTSA-N	-1	1	233.224	-2.989	50	0		BAAAMM
CC(C)C[C@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000001591037	259301243	/nfs/dbraw/zinc/30/12/43/259301243.db2.gz	XPJBQTCXPJNIFE-ZETCQYMHSA-N	-1	1	245.279	-1.323	50	0	in-vitro	BAAAMM
CC(C)[C@@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000001635604	383915525	/nfs/dbraw/zinc/91/55/25/383915525.db2.gz	OLPPXYMMIARYAL-MRVPVSSYSA-N	-1	1	231.252	-1.713	50	0		BAAAMM
O=S(=O)([O-])CCN(CCO)CCO	ZINC000001659810	342707419	/nfs/dbraw/zinc/70/74/19/342707419.db2.gz	AJTVSSFTXWNIRG-UHFFFAOYSA-N	-1	1	213.255	-1.839	50	0	in-vitro	BAAAMM
C[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	ZINC000001748134	387493819	/nfs/dbraw/zinc/49/38/19/387493819.db2.gz	LXJSWXKCRHDHHJ-UHFFFAOYSA-N	-1	1	219.222	-1.720	50	0		BAAAMM
[NH3+][C@@H](CCC(=O)NC[P@](=O)([O-])O)C(=O)[O-]	ZINC000001856587	342713161	/nfs/dbraw/zinc/71/31/61/342713161.db2.gz	GWOPGJQZELPHHS-BYPYZUCNSA-N	-1	1	240.152	-1.570	50	0		BAAAMM
[NH3+][C@H](CCC(=O)NC[P@](=O)([O-])O)C(=O)[O-]	ZINC000001856588	342713106	/nfs/dbraw/zinc/71/31/06/342713106.db2.gz	GWOPGJQZELPHHS-SCSAIBSYSA-N	-1	1	240.152	-1.570	50	0		BAAAMM
Cn1c2[n-]c(=NN)nnc2c(=O)n(C)c1=O	ZINC000002095024	363113419	/nfs/dbraw/zinc/11/34/19/363113419.db2.gz	TYKZZOGNUXTXHQ-UHFFFAOYSA-N	-1	1	223.196	-2.292	50	0		BAAAMM
CC(C)[C@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000002165165	342716525	/nfs/dbraw/zinc/71/65/25/342716525.db2.gz	OLPPXYMMIARYAL-QMMMGPOBSA-N	-1	1	231.252	-1.713	50	0		BAAAMM
CC(C)C[C@H](NC(=O)CN)C(=O)NCC(=O)[O-]	ZINC000002384921	383961359	/nfs/dbraw/zinc/96/13/59/383961359.db2.gz	CCBIBMKQNXHNIN-ZETCQYMHSA-N	-1	1	245.279	-1.323	50	0		BAAAMM
N[C@@H](CO)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000002561107	181547638	/nfs/dbraw/zinc/54/76/38/181547638.db2.gz	YMTLKLXDFCSCNX-BYPYZUCNSA-N	-1	1	219.197	-3.377	50	0		BAAAMM
CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000002563303	171397547	/nfs/dbraw/zinc/39/75/47/171397547.db2.gz	XMPXVJIDADUOQB-RCOVLWMOSA-N	-1	1	245.279	-1.323	50	0	in-vitro	BAAAMM
CC[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	ZINC000003142463	170136534	/nfs/dbraw/zinc/13/65/34/170136534.db2.gz	PHGWHFJVFVCAOO-UHFFFAOYSA-N	-1	1	233.249	-1.330	50	0		BAAAMM
NNS(=O)(=O)c1n[nH]c(=O)[n-]c1=O	ZINC000004158625	372154716	/nfs/dbraw/zinc/15/47/16/372154716.db2.gz	FZPIEWGOLPEPCF-UHFFFAOYSA-N	-1	1	207.171	-3.390	50	0		BAAAMM
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)[O-]	ZINC000004545917	384066950	/nfs/dbraw/zinc/06/69/50/384066950.db2.gz	GGLIDLCEPDHEJO-BQBZGAKWSA-N	-1	1	243.263	-1.475	50	0		BAAAMM
CC[C@@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000004762108	342751800	/nfs/dbraw/zinc/75/18/00/342751800.db2.gz	XMPXVJIDADUOQB-MUWHJKNJSA-N	-1	1	245.279	-1.323	50	0		BAAAMM
CC[C@@H](C)[C@@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000004762118	342751817	/nfs/dbraw/zinc/75/18/17/342751817.db2.gz	XMPXVJIDADUOQB-HZGVNTEJSA-N	-1	1	245.279	-1.323	50	0		BAAAMM
CC[C@H](C)[C@@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000004762124	171373799	/nfs/dbraw/zinc/37/37/99/171373799.db2.gz	XMPXVJIDADUOQB-IMTBSYHQSA-N	-1	1	245.279	-1.323	50	0		BAAAMM
N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000004899432	342754228	/nfs/dbraw/zinc/75/42/28/342754228.db2.gz	WBAXJMCUFIXCNI-WDSKDSINSA-N	-1	1	202.210	-1.618	50	0	endogenous,in-man	BAAAMM
NC(=O)CSc1nc(N)cc(=O)[n-]1	ZINC000005014478	181240503	/nfs/dbraw/zinc/24/05/03/181240503.db2.gz	CBBCHLPSCAAGDP-UHFFFAOYSA-N	-1	1	200.223	-1.071	50	0		BAAAMM
Cn1c(=O)c2c([O-])c3nc[nH]c3nc2n(C)c1=O	ZINC000005126685	344956579	/nfs/dbraw/zinc/95/65/79/344956579.db2.gz	WLPIWAZJHDUPCX-UHFFFAOYSA-N	-1	1	247.214	-1.198	50	0		BAAAMM
Cn1c(=O)c2c(=O)c3nc[nH]c3[n-]c2n(C)c1=O	ZINC000005126685	344956573	/nfs/dbraw/zinc/95/65/73/344956573.db2.gz	WLPIWAZJHDUPCX-UHFFFAOYSA-N	-1	1	247.214	-1.198	50	0		BAAAMM
C[C@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000005273940	177013304	/nfs/dbraw/zinc/01/33/04/177013304.db2.gz	BWUHENPAEMNGQJ-VPLCAKHXSA-N	-1	1	247.251	-2.471	50	0	endogenous,in-man	BAAAMM
C[C@H](O)[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000005273941	177006554	/nfs/dbraw/zinc/00/65/54/177006554.db2.gz	BWUHENPAEMNGQJ-KZLJYQGOSA-N	-1	1	247.251	-2.471	50	0	endogenous,in-man	BAAAMM
NC(=O)NC(=O)CSc1nc(N)cc(=O)[n-]1	ZINC000007191720	181255630	/nfs/dbraw/zinc/25/56/30/181255630.db2.gz	JXKYKRMQHDIGAR-UHFFFAOYSA-N	-1	1	243.248	-1.361	50	0		BAAAMM
O=c1cc(C[P@@](=O)([O-])O)[nH]c(=O)[nH]1	ZINC000012296982	349948288	/nfs/dbraw/zinc/94/82/88/349948288.db2.gz	IBWBMIQZXYWJBU-UHFFFAOYSA-N	-1	1	206.094	-1.259	50	0		BAAAMM
C[C@H](O)[C@H](O)C1=Nc2c(nc(N)[n-]c2=O)NC1	ZINC000018181336	177013571	/nfs/dbraw/zinc/01/35/71/177013571.db2.gz	FEMXZDUTFRTWPE-DZSWIPIPSA-N	-1	1	239.235	-1.408	50	0	endogenous,in-man	BAAAMM
Cn1cc(S(=O)(=O)[N-]N)c(=O)n(C)c1=O	ZINC000019267409	342945028	/nfs/dbraw/zinc/94/50/28/342945028.db2.gz	BRUOEKJVVRPSJG-UHFFFAOYSA-N	-1	1	234.237	-2.764	50	0		BAAAMM
O=C([O-])C[C@H](C(=O)[O-])N1CC[NH2+]CC1	ZINC000020135881	384582155	/nfs/dbraw/zinc/58/21/55/384582155.db2.gz	GVRXFKQNZUWVAF-ZCFIWIBFSA-N	-1	1	202.210	-1.181	50	0		BAAAMM
O=C([O-])C[C@@H](C(=O)[O-])N1CC[NH2+]CC1	ZINC000020135885	384580956	/nfs/dbraw/zinc/58/09/56/384580956.db2.gz	GVRXFKQNZUWVAF-LURJTMIESA-N	-1	1	202.210	-1.181	50	0		BAAAMM
CC(=O)N[C@H]1NC[C@H](C(=O)[O-])[C@H](O)[C@@H]1O	ZINC000028568295	358442976	/nfs/dbraw/zinc/44/29/76/358442976.db2.gz	DQTKLICLJUKNCG-ZTYPAOSTSA-N	-1	1	218.209	-2.526	50	0	in-vitro	BAAAMM
O=C(NN1CC(=O)[N-]C1=O)c1ccc[nH]c1=O	ZINC000029019636	343135348	/nfs/dbraw/zinc/13/53/48/343135348.db2.gz	OBFHEDVVAQFTFA-UHFFFAOYSA-N	-1	1	236.187	-1.429	50	0		BAAAMM
Nc1nc2[nH]c(=O)c(C(=O)[O-])nc2c(=O)[nH]1	ZINC000031623577	181795105	/nfs/dbraw/zinc/79/51/05/181795105.db2.gz	WFICTSPBINOLJT-UHFFFAOYSA-N	-1	1	223.148	-1.349	50	0	biogenic,in-vitro	BAAAMM
C[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000033327106	385221353	/nfs/dbraw/zinc/22/13/53/385221353.db2.gz	PKIRXZLODYGLKC-UHFFFAOYSA-N	-1	1	205.195	-1.616	50	0		BAAAMM
O=c1[nH]cc(S(=O)(=O)[N-]C2CC2)c(=O)[nH]1	ZINC000033327113	385222055	/nfs/dbraw/zinc/22/20/55/385222055.db2.gz	WLULBRIKAWFSHT-UHFFFAOYSA-N	-1	1	231.233	-1.084	50	0		BAAAMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]CCO	ZINC000033327139	342931336	/nfs/dbraw/zinc/93/13/36/342931336.db2.gz	QFSYNBPIBRQGQU-UHFFFAOYSA-N	-1	1	249.248	-2.358	50	0		BAAAMM
OC[C@H](O)[C@@H]1O[C@@H]2[N-]C(=S)O[C@@H]2[C@@H]1O	ZINC000033459040	344750599	/nfs/dbraw/zinc/75/05/99/344750599.db2.gz	PKBVCSNCOXHULL-ZSNZIGRDSA-N	-1	1	221.234	-2.301	50	0		BAAAMM
CN(C)C(=O)CN1CCN(CC(=O)[O-])CC1	ZINC000035126919	172365840	/nfs/dbraw/zinc/36/58/40/172365840.db2.gz	JSCYPZRQSWFMMX-UHFFFAOYSA-N	-1	1	229.280	-1.223	50	0		BAAAMM
C[C@H](O)[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000050027673	574415086	/nfs/dbraw/zinc/41/50/86/574415086.db2.gz	BWUHENPAEMNGQJ-HBPOCXIASA-N	-1	1	247.251	-2.471	50	0	endogenous,in-vitro	BAAAMM
C[C@H](O)[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000069486009	574415572	/nfs/dbraw/zinc/41/55/72/574415572.db2.gz	BWUHENPAEMNGQJ-BFHQHQDPSA-N	-1	1	247.251	-2.471	50	0	endogenous,in-vitro	BAAAMM
CO[N-]C(=O)C1CN(S(C)(=O)=O)C1	ZINC000070817945	174662942	/nfs/dbraw/zinc/66/29/42/174662942.db2.gz	OKAUWXLDWWIRMO-UHFFFAOYSA-N	-1	1	208.239	-1.445	50	0		BAAAMM
O=c1[nH]c(N2CCOCC2)nc([O-])c1CCO	ZINC000077011352	384391725	/nfs/dbraw/zinc/39/17/25/384391725.db2.gz	XJQDWVBTFXSQDY-UHFFFAOYSA-N	-1	1	241.247	-1.153	50	0		BAAAMM
CC[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000085902748	170136122	/nfs/dbraw/zinc/13/61/22/170136122.db2.gz	ZHGYRHAPJQRCLO-UHFFFAOYSA-N	-1	1	219.222	-1.639	50	0		BAAAMM
CN(C)c1nc(N)nc(Cc2nn[n-]n2)n1	ZINC000095180228	635431465	/nfs/dbraw/zinc/43/14/65/635431465.db2.gz	WTWKCMTZCCMIQY-UHFFFAOYSA-N	-1	1	221.228	-1.376	50	0		BAAAMM
CN(C)c1nc(N)nc(Cc2nnn[n-]2)n1	ZINC000095180228	635431458	/nfs/dbraw/zinc/43/14/58/635431458.db2.gz	WTWKCMTZCCMIQY-UHFFFAOYSA-N	-1	1	221.228	-1.376	50	0		BAAAMM
CN1CCN(C(=O)Cc2nn[n-]n2)CC1	ZINC000095189085	385850704	/nfs/dbraw/zinc/85/07/04/385850704.db2.gz	XVOZSYKUVQXZCD-UHFFFAOYSA-N	-1	1	210.241	-1.484	50	0		BAAAMM
C[C@@H](O)[C@@H](O)C1=Nc2c(nc(N)[n-]c2=O)NC1	ZINC000095617488	574416975	/nfs/dbraw/zinc/41/69/75/574416975.db2.gz	FEMXZDUTFRTWPE-AWFVSMACSA-N	-1	1	239.235	-1.408	50	0	endogenous,in-man	BAAAMM
COC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC000098179607	384601622	/nfs/dbraw/zinc/60/16/22/384601622.db2.gz	DDJYTNJDKMWYBN-UHFFFAOYSA-N	-1	1	200.150	-1.142	50	0		BAAAMM
OC[C@H](O)[C@@H]1O[C@@H]2[N-]C(=S)O[C@H]2[C@@H]1O	ZINC000252624247	364272159	/nfs/dbraw/zinc/27/21/59/364272159.db2.gz	PKBVCSNCOXHULL-GNFDWLABSA-N	-1	1	221.234	-2.301	50	0		BAAAMM
OC[C@H](O)[C@@H]1O[C@@H]2[N-]C(=S)O[C@H]2[C@H]1O	ZINC000252624248	358217400	/nfs/dbraw/zinc/21/74/00/358217400.db2.gz	PKBVCSNCOXHULL-RUTHBDMASA-N	-1	1	221.234	-2.301	50	0		BAAAMM
OC[C@H](O)[C@@H]1O[C@@H]2[N-]C(=S)O[C@@H]2[C@H]1O	ZINC000252624249	364272139	/nfs/dbraw/zinc/27/21/39/364272139.db2.gz	PKBVCSNCOXHULL-XKTQNOIPSA-N	-1	1	221.234	-2.301	50	0		BAAAMM