smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1	ZINC000003830415	552418580	/nfs/dbraw/zinc/41/85/80/552418580.db2.gz	HJJDBAOLQAWBMH-YIAKCIKCSA-N	-1	0	511.571	-0.870	40	30		KBEBRM
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)c1csc(N)n1	ZINC000003830416	552418570	/nfs/dbraw/zinc/41/85/70/552418570.db2.gz	HJJDBAOLQAWBMH-MDIBMWNBSA-N	-1	0	511.571	-0.870	40	30		KBEBRM
CC(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000003874348	552421367	/nfs/dbraw/zinc/42/13/67/552421367.db2.gz	HBYDKJCHUAGGDW-RDDTUUHWSA-N	-1	0	506.556	-0.415	40	30		KBEBRM
CC(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000003874350	552421384	/nfs/dbraw/zinc/42/13/84/552421384.db2.gz	HBYDKJCHUAGGDW-GQNJESKTSA-N	-1	0	506.556	-0.415	40	30		KBEBRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)c1csc(N)n1	ZINC000004676376	552471373	/nfs/dbraw/zinc/47/13/73/552471373.db2.gz	HJJDBAOLQAWBMH-YBLWOSPQSA-N	-1	0	511.571	-0.870	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCCC(=O)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004715054	552472513	/nfs/dbraw/zinc/47/25/13/552472513.db2.gz	NEHCTVLFMPRTBP-VGCZKNFVSA-N	-1	0	559.572	-0.172	40	30		KBEBRM
CN(CCO)CNC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@@H]2C[C@H]3C(=C([O-])c4c(O)cccc4[C@]3(C)O)C(=O)[C@@]2(O)C1=O	ZINC000004715069	552472504	/nfs/dbraw/zinc/47/25/04/552472504.db2.gz	KWROMPOKEVGEAO-UGBDFQHBSA-N	-1	0	531.562	-0.702	40	30		KBEBRM
CN(CCO)CNC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@@H]2C[C@H]3C(=C([O-])c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]2(O)C1=O	ZINC000004715070	552472473	/nfs/dbraw/zinc/47/24/73/552472473.db2.gz	KWROMPOKEVGEAO-KBSRKPNKSA-N	-1	0	531.562	-0.702	40	30		KBEBRM
CN(CCO)CNC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@@H]2C[C@H]3C(=C([O-])c4c(O)cccc4[C@]3(C)O)C(=O)[C@]2(O)C1=O	ZINC000004715071	552472484	/nfs/dbraw/zinc/47/24/84/552472484.db2.gz	KWROMPOKEVGEAO-QGYGVNSUSA-N	-1	0	531.562	-0.702	40	30		KBEBRM
CN(CCO)CNC(=O)C1=C([O-])[C@@H]([NH+](C)C)[C@@H]2C[C@H]3C(=C([O-])c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C1=O	ZINC000004715072	552472537	/nfs/dbraw/zinc/47/25/37/552472537.db2.gz	KWROMPOKEVGEAO-DCLBKFPOSA-N	-1	0	531.562	-0.702	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+][C@@H](CC[S@](C)=O)C(=O)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000004715212	552472493	/nfs/dbraw/zinc/47/24/93/552472493.db2.gz	VEVNLCDMYKUCCC-SMKNJFHESA-N	-1	0	621.665	-0.815	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+][C@@H](CC[S@](C)=O)C(=O)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004715213	552472510	/nfs/dbraw/zinc/47/25/10/552472510.db2.gz	VEVNLCDMYKUCCC-RCLAIZCKSA-N	-1	0	621.665	-0.815	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+][C@@H](CC[S@](C)=O)C(=O)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000004715214	552472466	/nfs/dbraw/zinc/47/24/66/552472466.db2.gz	VEVNLCDMYKUCCC-XJMFBPCRSA-N	-1	0	621.665	-0.815	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+][C@@H](CC[S@](C)=O)C(=O)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004715215	552472489	/nfs/dbraw/zinc/47/24/89/552472489.db2.gz	VEVNLCDMYKUCCC-NXTZRGDWSA-N	-1	0	621.665	-0.815	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCC(=O)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000004715366	552472499	/nfs/dbraw/zinc/47/24/99/552472499.db2.gz	MVAKDWRYYRCTMX-XVRCPSAASA-N	-1	0	545.545	-0.562	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCC(=O)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004715367	552472522	/nfs/dbraw/zinc/47/25/22/552472522.db2.gz	MVAKDWRYYRCTMX-ILJINZMZSA-N	-1	0	545.545	-0.562	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCC(=O)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000004715368	552472481	/nfs/dbraw/zinc/47/24/81/552472481.db2.gz	MVAKDWRYYRCTMX-AGPZOJDPSA-N	-1	0	545.545	-0.562	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCC(=O)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004715369	552472491	/nfs/dbraw/zinc/47/24/91/552472491.db2.gz	MVAKDWRYYRCTMX-PCJDKZDQSA-N	-1	0	545.545	-0.562	40	30		KBEBRM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)c1csc(N)c1	ZINC000013563724	553472108	/nfs/dbraw/zinc/47/21/08/553472108.db2.gz	KAXNXOFJFYQHAD-JFUCICATSA-N	-1	0	510.583	-0.265	40	30		KBEBRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)c1csc(N)c1	ZINC000013563727	553472101	/nfs/dbraw/zinc/47/21/01/553472101.db2.gz	KAXNXOFJFYQHAD-ISEHFHCNSA-N	-1	0	510.583	-0.265	40	30		KBEBRM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)c1	ZINC000013563730	553472099	/nfs/dbraw/zinc/47/20/99/553472099.db2.gz	KAXNXOFJFYQHAD-OCJSRBAZSA-N	-1	0	510.583	-0.265	40	30		KBEBRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)c1	ZINC000013563733	553472066	/nfs/dbraw/zinc/47/20/66/553472066.db2.gz	KAXNXOFJFYQHAD-SREUQGABSA-N	-1	0	510.583	-0.265	40	30		KBEBRM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)c1cnc(N)s1	ZINC000022001540	1066236010	/nfs/dbraw/zinc/23/60/10/1066236010.db2.gz	BKGVAMYOKDGDOT-MSUQCDCISA-N	-1	0	511.571	-0.870	40	30		KBEBRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)c1cnc(N)s1	ZINC000022001545	1066236423	/nfs/dbraw/zinc/23/64/23/1066236423.db2.gz	BKGVAMYOKDGDOT-IHAYLLFFSA-N	-1	0	511.571	-0.870	40	30		KBEBRM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1cnc(N)s1	ZINC000022001548	1066236407	/nfs/dbraw/zinc/23/64/07/1066236407.db2.gz	BKGVAMYOKDGDOT-GROXZZRNSA-N	-1	0	511.571	-0.870	40	30		KBEBRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1cnc(N)s1	ZINC000022001553	1066236500	/nfs/dbraw/zinc/23/65/00/1066236500.db2.gz	BKGVAMYOKDGDOT-DKQCJYJNSA-N	-1	0	511.571	-0.870	40	30		KBEBRM
C=C1[C@H](O)C[C@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H]12	ZINC000049181136	554323115	/nfs/dbraw/zinc/32/31/15/554323115.db2.gz	QPNFBUARICHXGG-HAUCUKBZSA-N	-1	0	520.487	-0.349	40	30	biogenic,in-vitro	KBEBRM
C=C1[C@@H](O)C[C@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H]12	ZINC000049181140	554323106	/nfs/dbraw/zinc/32/31/06/554323106.db2.gz	QPNFBUARICHXGG-CEVIJJTJSA-N	-1	0	520.487	-0.349	40	30	biogenic,in-vitro	KBEBRM
C=C1[C@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H]12	ZINC000049181142	554323174	/nfs/dbraw/zinc/32/31/74/554323174.db2.gz	QPNFBUARICHXGG-MDIFDLKUSA-N	-1	0	520.487	-0.349	40	30	biogenic,in-vitro	KBEBRM
C=C1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H]12	ZINC000049181145	554323142	/nfs/dbraw/zinc/32/31/42/554323142.db2.gz	QPNFBUARICHXGG-HNUJLDAMSA-N	-1	0	520.487	-0.349	40	30	biogenic,in-vitro	KBEBRM
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000059228070	554386408	/nfs/dbraw/zinc/38/64/08/554386408.db2.gz	UQZHJQWIISKTJN-LWGWVAHUSA-N	-1	0	534.613	-0.138	40	30	in-vitro	KBEBRM
O=S(=O)([O-])[C@H](Cc1nc2ccccc2[nH]1)S(=O)(=O)OCCC1S(=O)(=O)OCCOS1(=O)=O	ZINC000073297025	553652889	/nfs/dbraw/zinc/65/28/89/553652889.db2.gz	CAKOYZAADQWXFE-AWEZNQCLSA-N	-1	0	534.568	-0.912	40	30		KBEBRM
O=S(=O)([O-])[C@@H](Cc1nc2ccccc2[nH]1)S(=O)(=O)OCCC1S(=O)(=O)OCCOS1(=O)=O	ZINC000073297028	553652977	/nfs/dbraw/zinc/65/29/77/553652977.db2.gz	CAKOYZAADQWXFE-CQSZACIVSA-N	-1	0	534.568	-0.912	40	30		KBEBRM
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000076945044	553654210	/nfs/dbraw/zinc/65/42/10/553654210.db2.gz	UQZHJQWIISKTJN-HNSFDTNUSA-N	-1	0	534.613	-0.138	40	30	in-vitro	KBEBRM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000095596117	553705277	/nfs/dbraw/zinc/70/52/77/553705277.db2.gz	PYFRGABQIDFXHO-FAWUNYRSSA-N	-1	0	710.876	-0.168	40	30		KBEBRM
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000100006280	554178317	/nfs/dbraw/zinc/17/83/17/554178317.db2.gz	UQZHJQWIISKTJN-AHXJXLJNSA-N	-1	0	534.613	-0.138	40	30	in-vitro	KBEBRM
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000100006284	554178308	/nfs/dbraw/zinc/17/83/08/554178308.db2.gz	UQZHJQWIISKTJN-MOROJQBDSA-N	-1	0	534.613	-0.138	40	30	in-vitro	KBEBRM
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)ON4C(=O)CCC4=O)C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000100362528	554346278	/nfs/dbraw/zinc/34/62/78/554346278.db2.gz	JQGNXMQTFMHNHC-AWEZNQCLSA-N	-1	0	538.477	-0.571	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCCC(=O)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000104379474	571379742	/nfs/dbraw/zinc/37/97/42/571379742.db2.gz	NEHCTVLFMPRTBP-ICDCVFPKSA-N	-1	0	559.572	-0.172	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCCC(=O)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000104379479	571379724	/nfs/dbraw/zinc/37/97/24/571379724.db2.gz	NEHCTVLFMPRTBP-NLLWFVBVSA-N	-1	0	559.572	-0.172	40	30		KBEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH2+]CCCC(=O)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000104379483	571379746	/nfs/dbraw/zinc/37/97/46/571379746.db2.gz	NEHCTVLFMPRTBP-UASYNCSZSA-N	-1	0	559.572	-0.172	40	30		KBEBRM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000118925178	571446973	/nfs/dbraw/zinc/44/69/73/571446973.db2.gz	UAXUEKKFDULRMA-QKPTUTDFSA-N	-1	0	536.574	-0.094	40	30		KBEBRM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000118925181	571447075	/nfs/dbraw/zinc/44/70/75/571447075.db2.gz	UAXUEKKFDULRMA-JKGUGEPJSA-N	-1	0	536.574	-0.094	40	30		KBEBRM
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000118927463	571447276	/nfs/dbraw/zinc/44/72/76/571447276.db2.gz	UBHXMSIBGRGDSX-VFGCUDCLSA-N	-1	0	568.591	-0.188	40	30	in-vitro	KBEBRM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000123429294	571448632	/nfs/dbraw/zinc/44/86/32/571448632.db2.gz	UAXUEKKFDULRMA-KYOQMNJBSA-N	-1	0	536.574	-0.094	40	30		KBEBRM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000123429536	571448635	/nfs/dbraw/zinc/44/86/35/571448635.db2.gz	UAXUEKKFDULRMA-CRSFKEQNSA-N	-1	0	536.574	-0.094	40	30		KBEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000123432137	571448618	/nfs/dbraw/zinc/44/86/18/571448618.db2.gz	ROILWZCHYLNVFX-BRYTXDPHSA-N	-1	0	536.574	-0.526	40	30		KBEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000123432348	571448640	/nfs/dbraw/zinc/44/86/40/571448640.db2.gz	ROILWZCHYLNVFX-FPWKPAMBSA-N	-1	0	536.574	-0.526	40	30		KBEBRM
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