smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)([O-])C[C@H](O)C[NH+]1CCN(CCO)CC1	ZINC000095953051	185040501	/nfs/dbraw/zinc/04/05/01/185040501.db2.gz	GIZQLVPDAOBAFN-SECBINFHSA-N	0	2	268.335	-2.155	50	0	in-vitro	CAAALN
O=C([O-])CC[N@H+]1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000095370534	304052918	/nfs/dbraw/zinc/05/29/18/304052918.db2.gz	ICWAORVETDZPDS-VHSXEESVSA-N	0	2	292.357	-1.763	50	0		CAAALN
O=C([O-])CC[N@@H+]1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000095370534	304052920	/nfs/dbraw/zinc/05/29/20/304052920.db2.gz	ICWAORVETDZPDS-VHSXEESVSA-N	0	2	292.357	-1.763	50	0		CAAALN
O=C1NC(=O)C(O)(C2(O)C(=O)NC(=O)NC2=O)C(=O)N1	ZINC000001683673	372757404	/nfs/dbraw/zinc/75/74/04/372757404.db2.gz	IWDDXZKCDHOOSF-UHFFFAOYSA-N	0	2	286.156	-4.819	50	0		CAAALN
O=C(N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F	ZINC000005085906	372774417	/nfs/dbraw/zinc/77/44/17/372774417.db2.gz	ZXNYUXIMAXVSFN-HGVZOGFYSA-N	0	2	275.179	-2.535	50	0	in-vitro	CAAALN
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)[NH2+]1	ZINC000025626495	372802899	/nfs/dbraw/zinc/80/28/99/372802899.db2.gz	AGZXTDUDXXPCMJ-PAMBMQIZSA-N	0	2	253.276	-2.823	50	0		CAAALN
O=C([O-])CCn1cc(C[NH+]2CCOCC2)c(=O)[nH]c1=O	ZINC000061957884	372854796	/nfs/dbraw/zinc/85/47/96/372854796.db2.gz	RPZLAGMJSAKBJZ-UHFFFAOYSA-N	0	2	283.284	-1.157	50	0		CAAALN
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)[NH2+]1	ZINC000015922261	372883148	/nfs/dbraw/zinc/88/31/48/372883148.db2.gz	JEPVUMTVFPQKQE-JKVYXWIHSA-N	0	2	283.302	-3.462	50	0		CAAALN
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1	ZINC000015922262	372883872	/nfs/dbraw/zinc/88/38/72/372883872.db2.gz	JEPVUMTVFPQKQE-WCOPOEHTSA-N	0	2	283.302	-3.462	50	0		CAAALN
C[C@@H](O)[C@@H](N1CC[NH+](CCO)CC1)S(=O)(=O)[O-]	ZINC000034268959	372985633	/nfs/dbraw/zinc/98/56/33/372985633.db2.gz	LCGUXTXBJRROED-BDAKNGLRSA-N	0	2	268.335	-1.809	50	0		CAAALN
[NH3+][C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[P@@](=O)([O-])O	ZINC000256013684	373308334	/nfs/dbraw/zinc/30/83/34/373308334.db2.gz	YMJBYRVFGYXULK-URLGYRAOSA-N	0	2	259.151	-3.138	50	0		CAAALN
[NH3+][C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[P@](=O)([O-])O	ZINC000256013684	373308346	/nfs/dbraw/zinc/30/83/46/373308346.db2.gz	YMJBYRVFGYXULK-URLGYRAOSA-N	0	2	259.151	-3.138	50	0		CAAALN
O=C(Cn1[nH]c(=O)ccc1=O)NC[C@H]1CCCO1	ZINC000089765122	373823062	/nfs/dbraw/zinc/82/30/62/373823062.db2.gz	KSDJLRRKGZLEQL-MRVPVSSYSA-N	0	2	253.258	-1.168	50	0		CAAALN
O=C(Cn1[nH]c(=O)ccc1=O)NC[C@@H]1CCCO1	ZINC000089765119	373823381	/nfs/dbraw/zinc/82/33/81/373823381.db2.gz	KSDJLRRKGZLEQL-QMMMGPOBSA-N	0	2	253.258	-1.168	50	0		CAAALN
O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1O)C(F)(F)F	ZINC000010128336	374081907	/nfs/dbraw/zinc/08/19/07/374081907.db2.gz	ZXNYUXIMAXVSFN-QBFJYBIGSA-N	0	2	275.179	-2.535	50	0		CAAALN
O=C(N[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]1O)C(F)(F)F	ZINC000005085903	170065382	/nfs/dbraw/zinc/06/53/82/170065382.db2.gz	ZXNYUXIMAXVSFN-FQJSGBEDSA-N	0	2	275.179	-2.535	50	0		CAAALN
NC(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000035361487	172152912	/nfs/dbraw/zinc/15/29/12/172152912.db2.gz	RNOHOHHBGLHDBO-ZCFIWIBFSA-N	0	2	255.234	-1.810	50	0	biogenic	CAAALN
NC(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000035361487	172152914	/nfs/dbraw/zinc/15/29/14/172152914.db2.gz	RNOHOHHBGLHDBO-ZCFIWIBFSA-N	0	2	255.234	-1.810	50	0	biogenic	CAAALN
O=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1	ZINC000004343217	260014958	/nfs/dbraw/zinc/01/49/58/260014958.db2.gz	JEPVUMTVFPQKQE-OERFOPOVSA-N	0	2	283.302	-3.462	50	0		CAAALN
O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)C(F)(F)F	ZINC000005085902	303923007	/nfs/dbraw/zinc/92/30/07/303923007.db2.gz	ZXNYUXIMAXVSFN-FPRJBGLDSA-N	0	2	275.179	-2.535	50	0		CAAALN
[NH3+][C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[P@@](=O)([O-])O	ZINC000003869944	372768716	/nfs/dbraw/zinc/76/87/16/372768716.db2.gz	YMJBYRVFGYXULK-PHYPRBDBSA-N	0	2	259.151	-3.138	50	0	in-vitro,metabolite	CAAALN
[NH3+][C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[P@](=O)([O-])O	ZINC000003869944	372768721	/nfs/dbraw/zinc/76/87/21/372768721.db2.gz	YMJBYRVFGYXULK-PHYPRBDBSA-N	0	2	259.151	-3.138	50	0	in-vitro,metabolite	CAAALN
O=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000004336675	372770352	/nfs/dbraw/zinc/77/03/52/372770352.db2.gz	JEPVUMTVFPQKQE-MZNFZHPNSA-N	0	2	283.302	-3.462	50	0		CAAALN
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000004530264	372771079	/nfs/dbraw/zinc/77/10/79/372771079.db2.gz	AGZXTDUDXXPCMJ-CQOGJGKDSA-N	0	2	253.276	-2.823	50	0		CAAALN
CN(C[C@@H](O)C[NH+]1CCOCC1)S(=O)(=O)[O-]	ZINC000001762690	372814079	/nfs/dbraw/zinc/81/40/79/372814079.db2.gz	RYYCEBOKDVATQN-MRVPVSSYSA-N	0	2	254.308	-1.586	50	0		CAAALN
CN(C[C@H](O)COCC[NH+]1CCOCC1)S(=O)(=O)[O-]	ZINC000002240037	372982273	/nfs/dbraw/zinc/98/22/73/372982273.db2.gz	AWCIABSGJZMBRM-JTQLQIEISA-N	0	2	298.361	-1.569	50	0		CAAALN
C[C@H](O)[C@H](N1CC[NH+](CCO)CC1)S(=O)(=O)[O-]	ZINC000034268960	372985122	/nfs/dbraw/zinc/98/51/22/372985122.db2.gz	LCGUXTXBJRROED-DTWKUNHWSA-N	0	2	268.335	-1.809	50	0		CAAALN
C[C@@H](C[NH+]1CCOCC1)NC(=O)Cn1[n-]c(=O)ccc1=O	ZINC000076281406	373825080	/nfs/dbraw/zinc/82/50/80/373825080.db2.gz	XZLZSQMMUQXEQM-JTQLQIEISA-N	0	2	296.327	-1.214	50	0		CAAALN
CCN1C(=O)C2=C(C(=O)c3cnccn3)NN[C@@H]2C1=O	ZINC000018193314	374064404	/nfs/dbraw/zinc/06/44/04/374064404.db2.gz	XXNIDHGVGQBYHK-APPZFPTMSA-N	0	2	273.252	-1.008	50	0		CAAALN
CCN1C(=O)C2=C(C(=O)c3cnccn3)NNC2C1=O	ZINC000018193314	374064417	/nfs/dbraw/zinc/06/44/17/374064417.db2.gz	XXNIDHGVGQBYHK-APPZFPTMSA-N	0	2	273.252	-1.008	50	0		CAAALN
NC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000055364338	374116248	/nfs/dbraw/zinc/11/62/48/374116248.db2.gz	RNOHOHHBGLHDBO-LURJTMIESA-N	0	2	255.234	-1.810	50	0		CAAALN
NC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000055364338	374116255	/nfs/dbraw/zinc/11/62/55/374116255.db2.gz	RNOHOHHBGLHDBO-LURJTMIESA-N	0	2	255.234	-1.810	50	0		CAAALN
CCN1C(=O)C2=C(C(=O)c3cnccn3)NN[C@@H]2C1=O	ZINC000101360404	409369054	/nfs/dbraw/zinc/36/90/54/409369054.db2.gz	XXNIDHGVGQBYHK-CBAPKCEASA-N	0	2	273.252	-1.008	50	0		CAAALN
CCN1C(=O)C2=C(C(=O)c3cnccn3)NNC2C1=O	ZINC000101360404	409369063	/nfs/dbraw/zinc/36/90/63/409369063.db2.gz	XXNIDHGVGQBYHK-CBAPKCEASA-N	0	2	273.252	-1.008	50	0		CAAALN
CCN1C(=O)C2=C(C(=O)c3cnccn3)NN[C@H]2C1=O	ZINC000101360406	409369860	/nfs/dbraw/zinc/36/98/60/409369860.db2.gz	XXNIDHGVGQBYHK-IONNQARKSA-N	0	2	273.252	-1.008	50	0		CAAALN
CCN1C(=O)C2=C(C(=O)c3cnccn3)NNC2C1=O	ZINC000101360406	409369863	/nfs/dbraw/zinc/36/98/63/409369863.db2.gz	XXNIDHGVGQBYHK-IONNQARKSA-N	0	2	273.252	-1.008	50	0		CAAALN
O=C(Cc1nn[nH]n1)NCCNC(=O)c1nn[nH]n1	ZINC000005908869	170153447	/nfs/dbraw/zinc/15/34/47/170153447.db2.gz	PHYLIKXWOMJDAL-UHFFFAOYSA-N	0	2	266.225	-3.199	50	0		CAAALN
CN(C[C@H](O)C[NH+]1CCOCC1)S(=O)(=O)[O-]	ZINC000001762688	289729962	/nfs/dbraw/zinc/72/99/62/289729962.db2.gz	RYYCEBOKDVATQN-QMMMGPOBSA-N	0	2	254.308	-1.586	50	0		CAAALN
NC(NC(=O)c1ccccc1)=C1C(=O)NC(=O)NC1=O	ZINC000003169307	303353813	/nfs/dbraw/zinc/35/38/13/303353813.db2.gz	WMLHBLVXHLVBSO-UHFFFAOYSA-N	0	2	274.236	-1.047	50	0		CAAALN
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000004336676	326811284	/nfs/dbraw/zinc/81/12/84/326811284.db2.gz	JEPVUMTVFPQKQE-JMHNFOGYSA-N	0	2	283.302	-3.462	50	0		CAAALN
O=S(=O)([O-])C[C@@H](O)C[NH+]1CCN(CCO)CC1	ZINC000095953050	185040807	/nfs/dbraw/zinc/04/08/07/185040807.db2.gz	GIZQLVPDAOBAFN-VIFPVBQESA-N	0	2	268.335	-2.155	50	0	in-vitro	CAAALN
CC1(C)S[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[NH2+][C@H]1C(=O)[O-]	ZINC000003806060	372766061	/nfs/dbraw/zinc/76/60/61/372766061.db2.gz	GFMBLCOHHQMUAY-QQGCVABSSA-N	0	2	281.330	-2.044	50	0		CAAALN
[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[P@@](=O)([O-])O	ZINC000003869946	372767983	/nfs/dbraw/zinc/76/79/83/372767983.db2.gz	YMJBYRVFGYXULK-RXRWUWDJSA-N	0	2	259.151	-3.138	50	0	in-vitro,metabolite	CAAALN
[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[P@](=O)([O-])O	ZINC000003869946	372767990	/nfs/dbraw/zinc/76/79/90/372767990.db2.gz	YMJBYRVFGYXULK-RXRWUWDJSA-N	0	2	259.151	-3.138	50	0	in-vitro,metabolite	CAAALN
CC1(C)S[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[NH2+][C@H]1C(=O)[O-]	ZINC000004370172	372770081	/nfs/dbraw/zinc/77/00/81/372770081.db2.gz	GFMBLCOHHQMUAY-HEIBUPTGSA-N	0	2	281.330	-2.044	50	0		CAAALN
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1	ZINC000025626503	372803431	/nfs/dbraw/zinc/80/34/31/372803431.db2.gz	AGZXTDUDXXPCMJ-YPPKRKOXSA-N	0	2	253.276	-2.823	50	0		CAAALN
C[C@H](O)[C@@H](N1CC[NH+](CCO)CC1)S(=O)(=O)[O-]	ZINC000034268958	372985993	/nfs/dbraw/zinc/98/59/93/372985993.db2.gz	LCGUXTXBJRROED-IUCAKERBSA-N	0	2	268.335	-1.809	50	0		CAAALN
Cn1c([O-])c(C(=O)Cn2cc[nH+]c2)c(=O)n(C)c1=O	ZINC000001394916	373498174	/nfs/dbraw/zinc/49/81/74/373498174.db2.gz	QZUGUASUGDADBP-UHFFFAOYSA-N	0	2	264.241	-1.131	50	0		CAAALN
C[C@H](C[NH+]1CCOCC1)NC(=O)Cn1[n-]c(=O)ccc1=O	ZINC000076281408	373825583	/nfs/dbraw/zinc/82/55/83/373825583.db2.gz	XZLZSQMMUQXEQM-SNVBAGLBSA-N	0	2	296.327	-1.214	50	0		CAAALN
O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O)C(F)(F)F	ZINC000010128345	374080769	/nfs/dbraw/zinc/08/07/69/374080769.db2.gz	ZXNYUXIMAXVSFN-FDROIEKHSA-N	0	2	275.179	-2.535	50	0		CAAALN
COC(=O)CCNC(=O)CCc1n[nH]c(=O)[nH]c1=O	ZINC000095477979	374105260	/nfs/dbraw/zinc/10/52/60/374105260.db2.gz	AASRBZALOKMBRL-UHFFFAOYSA-N	0	2	270.245	-1.518	50	0		CAAALN
COC(=O)CNC(=O)CCc1n[nH]c(=O)[nH]c1=O	ZINC000005610768	170119279	/nfs/dbraw/zinc/11/92/79/170119279.db2.gz	GVPDXTMYSXBKBW-UHFFFAOYSA-N	0	2	256.218	-1.495	50	0		CAAALN
O=C([O-])CCC(=O)N1C[C@H](O)[C@@H]([NH+]2CCOCC2)C1	ZINC000534662594	328350234	/nfs/dbraw/zinc/35/02/34/328350234.db2.gz	NPRRMUICKOHGOA-UWVGGRQHSA-N	0	2	272.301	-1.245	50	0		CAAALN
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1	ZINC000004342809	372770563	/nfs/dbraw/zinc/77/05/63/372770563.db2.gz	AGZXTDUDXXPCMJ-PJEQPVAWSA-N	0	2	253.276	-2.823	50	0		CAAALN
O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F	ZINC000005085904	372775350	/nfs/dbraw/zinc/77/53/50/372775350.db2.gz	ZXNYUXIMAXVSFN-AIECOIEWSA-N	0	2	275.179	-2.535	50	0	in-vitro	CAAALN
CN(C[C@@H](O)COCC[NH+]1CCOCC1)S(=O)(=O)[O-]	ZINC000002240038	372814613	/nfs/dbraw/zinc/81/46/13/372814613.db2.gz	AWCIABSGJZMBRM-SNVBAGLBSA-N	0	2	298.361	-1.569	50	0		CAAALN
[NH3+][C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[P@@](=O)([O-])O	ZINC000104897294	372903414	/nfs/dbraw/zinc/90/34/14/372903414.db2.gz	YMJBYRVFGYXULK-RDQKPOQOSA-N	0	2	259.151	-3.138	50	0		CAAALN
[NH3+][C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[P@](=O)([O-])O	ZINC000104897294	372903422	/nfs/dbraw/zinc/90/34/22/372903422.db2.gz	YMJBYRVFGYXULK-RDQKPOQOSA-N	0	2	259.151	-3.138	50	0		CAAALN
C[C@@H](O)[C@H](N1CC[NH+](CCO)CC1)S(=O)(=O)[O-]	ZINC000034268961	372985311	/nfs/dbraw/zinc/98/53/11/372985311.db2.gz	LCGUXTXBJRROED-RKDXNWHRSA-N	0	2	268.335	-1.809	50	0		CAAALN
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1	ZINC000004343218	373726304	/nfs/dbraw/zinc/72/63/04/373726304.db2.gz	JEPVUMTVFPQKQE-OKLSXTTOSA-N	0	2	283.302	-3.462	50	0		CAAALN
O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	ZINC000004530260	373726366	/nfs/dbraw/zinc/72/63/66/373726366.db2.gz	JEPVUMTVFPQKQE-GUHFPMLUSA-N	0	2	283.302	-3.462	50	0		CAAALN
CCN1C(=O)C2=C(C(=O)c3cnccn3)NN[C@H]2C1=O	ZINC000101360407	409368378	/nfs/dbraw/zinc/36/83/78/409368378.db2.gz	XXNIDHGVGQBYHK-VXNVDRBHSA-N	0	2	273.252	-1.008	50	0		CAAALN
CCN1C(=O)C2=C(C(=O)c3cnccn3)NNC2C1=O	ZINC000101360407	409368390	/nfs/dbraw/zinc/36/83/90/409368390.db2.gz	XXNIDHGVGQBYHK-VXNVDRBHSA-N	0	2	273.252	-1.008	50	0		CAAALN
O=C([O-])c1nccnc1C(=O)N1CC[NH+](CCO)CC1	ZINC000004324490	169957530	/nfs/dbraw/zinc/95/75/30/169957530.db2.gz	UACMXJMALJEJFD-UHFFFAOYSA-N	0	2	280.284	-1.075	50	0		CAAALN
O=c1[nH]c(=S)[nH]c(O)c1[C@@H]1CCS(=O)(=O)C1	ZINC000004218888	304658402	/nfs/dbraw/zinc/65/84/02/304658402.db2.gz	ZZEKATLNQBNWOE-SCSAIBSYSA-N	0	2	262.312	-1.432	50	0		CAAALN
O=c1[nH]c(=S)[nH]c(O)c1[C@H]1CCS(=O)(=O)C1	ZINC000004218889	304658480	/nfs/dbraw/zinc/65/84/80/304658480.db2.gz	ZZEKATLNQBNWOE-BYPYZUCNSA-N	0	2	262.312	-1.432	50	0		CAAALN