smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(O/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000001530591	551683714	/nfs/dbraw/zinc/68/37/14/551683714.db2.gz	ORFOPKXBNMVMKC-YIYKDXRJSA-O	-1	0	547.595	0.036	50	30		KCEARM
CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000003830469	552418912	/nfs/dbraw/zinc/41/89/12/552418912.db2.gz	ORFOPKXBNMVMKC-KZBLUZIOSA-O	-1	0	547.595	0.036	50	30	in-vitro	KCEARM
CC(C)(O/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000003830470	552418962	/nfs/dbraw/zinc/41/89/62/552418962.db2.gz	ORFOPKXBNMVMKC-VJQDWXRWSA-O	-1	0	547.595	0.036	50	30		KCEARM
CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000003830471	552418931	/nfs/dbraw/zinc/41/89/31/552418931.db2.gz	ORFOPKXBNMVMKC-KIEJLREGSA-O	-1	0	547.595	0.036	50	30	in-vitro	KCEARM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000003871960	552421007	/nfs/dbraw/zinc/42/10/07/552421007.db2.gz	ORFOPKXBNMVMKC-DWVKKRMSSA-O	-1	0	547.595	0.036	50	30	fda	KCEARM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12)c1csc(N)n1	ZINC000004109042	552437389	/nfs/dbraw/zinc/43/73/89/552437389.db2.gz	SRSVDFPJBXWEGG-FJYVJKSZSA-N	-1	0	527.635	0.767	50	30	biogenic	KCEARM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@@H]12)c1csc(N)n1	ZINC000004109044	552437432	/nfs/dbraw/zinc/43/74/32/552437432.db2.gz	SRSVDFPJBXWEGG-BVLHAOLMSA-N	-1	0	527.635	0.767	50	30		KCEARM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12)c1csc(N)n1	ZINC000004109046	552437436	/nfs/dbraw/zinc/43/74/36/552437436.db2.gz	SRSVDFPJBXWEGG-BHMMODMFSA-N	-1	0	527.635	0.767	50	30		KCEARM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@@H]12)c1csc(N)n1	ZINC000004109048	552437410	/nfs/dbraw/zinc/43/74/10/552437410.db2.gz	SRSVDFPJBXWEGG-MJOUBJQPSA-N	-1	0	527.635	0.767	50	30		KCEARM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1	ZINC000004215267	552449815	/nfs/dbraw/zinc/44/98/15/552449815.db2.gz	ZBHXIWJRIFEVQY-IHMPYVIRSA-N	-1	0	523.574	0.981	50	30	endogenous,in-man	KCEARM
CN1CCN(S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)N4CCN(C)CC4)cc2[N+](=O)[O-])C3=N[O-])CC1	ZINC000006878825	552976143	/nfs/dbraw/zinc/97/61/43/552976143.db2.gz	KAYXHZGIPIXKID-UHFFFAOYSA-N	-1	0	609.643	0.582	50	30		KCEARM
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000008582316	553078623	/nfs/dbraw/zinc/07/86/23/553078623.db2.gz	ORFOPKXBNMVMKC-SYODWGPNSA-O	-1	0	547.595	0.036	50	30	in-vitro	KCEARM
Cn1c([O-])c(C(=O)/C=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)c(=O)n(C)c1=O	ZINC000009253365	553227794	/nfs/dbraw/zinc/22/77/94/553227794.db2.gz	AKXRJEAGCDCREO-XSFOEPMVSA-N	-1	0	521.530	0.247	50	30		KCEARM
Cn1c([O-])c(C(=O)/C=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)c(=O)n(C)c1=O	ZINC000009253368	553227778	/nfs/dbraw/zinc/22/77/78/553227778.db2.gz	AKXRJEAGCDCREO-LNENJAERSA-N	-1	0	521.530	0.247	50	30		KCEARM
C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	ZINC000009487569	553272925	/nfs/dbraw/zinc/27/29/25/553272925.db2.gz	FLJAMQFMUYOTQI-QCUIPMNBSA-N	-1	0	506.519	0.809	50	30		KCEARM
C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	ZINC000009580636	553282037	/nfs/dbraw/zinc/28/20/37/553282037.db2.gz	FLJAMQFMUYOTQI-IYICPGQYSA-N	-1	0	506.519	0.809	50	30		KCEARM
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1	ZINC000011616463	553339509	/nfs/dbraw/zinc/33/95/09/553339509.db2.gz	ZBHXIWJRIFEVQY-UOBKZHIRSA-N	-1	0	523.574	0.981	50	30	endogenous,in-man	KCEARM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@@H]12)c1csc(N)n1	ZINC000011616465	553339529	/nfs/dbraw/zinc/33/95/29/553339529.db2.gz	ZBHXIWJRIFEVQY-BVGAKJJTSA-N	-1	0	523.574	0.981	50	30	endogenous,in-man	KCEARM
COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1	ZINC000013831533	553493118	/nfs/dbraw/zinc/49/31/18/553493118.db2.gz	NIFKBBMCXCMCAO-UHFFFAOYSA-N	-1	0	503.515	0.044	50	30		KCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000014880004	553520720	/nfs/dbraw/zinc/52/07/20/553520720.db2.gz	HMEYVGGHISAPJR-IAHYZSEUSA-N	-1	0	527.574	0.470	50	30	world	KCEARM
COC(=O)c1sc(S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2cccc(C#N)c2)c(C(=O)OC)c1C	ZINC000016043784	553553412	/nfs/dbraw/zinc/55/34/12/553553412.db2.gz	HQIMPFFEPZPGQM-UHFFFAOYSA-N	-1	0	509.518	0.962	50	30		KCEARM
CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)N4CCN(C)CC4)ccc2-3)CC1	ZINC000019287610	553613100	/nfs/dbraw/zinc/61/31/00/553613100.db2.gz	IDKUGTHARHYDKV-UHFFFAOYSA-N	-1	0	519.649	0.766	50	30		KCEARM
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)cc2c1-c1c(cc(S(=O)(=O)N3CCOCC3)cc1[N+](=O)[O-])C2=N[O-]	ZINC000033353141	553923429	/nfs/dbraw/zinc/92/34/29/553923429.db2.gz	IKAUBDINQZDQGZ-UHFFFAOYSA-N	-1	0	583.557	0.752	50	30		KCEARM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1	ZINC000038141711	554265164	/nfs/dbraw/zinc/26/51/64/554265164.db2.gz	ZBHXIWJRIFEVQY-HURQQZHVSA-N	-1	0	523.574	0.981	50	30		KCEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12	ZINC000068246816	562716171	/nfs/dbraw/zinc/71/61/71/562716171.db2.gz	HLFSMUUOKPBTSM-ISIOAQNYSA-N	-1	0	558.563	0.294	50	30	investigational	KCEARM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000070692339	553611191	/nfs/dbraw/zinc/61/11/91/553611191.db2.gz	SMFPKGNQNAOAMA-JWISIDMESA-N	-1	0	549.617	0.674	50	30	biogenic	KCEARM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)[O-]	ZINC000070692340	553611181	/nfs/dbraw/zinc/61/11/81/553611181.db2.gz	SMFPKGNQNAOAMA-KZZVKYJQSA-N	-1	0	549.617	0.674	50	30	biogenic	KCEARM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000070696947	553611965	/nfs/dbraw/zinc/61/19/65/553611965.db2.gz	PXVYDUIHMZICMT-FTAMWEBHSA-N	-1	0	547.601	0.883	50	30	biogenic	KCEARM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)[O-]	ZINC000070696950	553611998	/nfs/dbraw/zinc/61/19/98/553611998.db2.gz	PXVYDUIHMZICMT-RAJSWWHNSA-N	-1	0	547.601	0.883	50	30	biogenic	KCEARM
C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)[O-]	ZINC000070697911	553613567	/nfs/dbraw/zinc/61/35/67/553613567.db2.gz	IZQDYEDHUBKNAQ-ZHHGCIKJSA-N	-1	0	561.628	0.839	50	30	biogenic	KCEARM
C[C@@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)[O-]	ZINC000070697912	553613532	/nfs/dbraw/zinc/61/35/32/553613532.db2.gz	IZQDYEDHUBKNAQ-NCZFYBCOSA-N	-1	0	561.628	0.839	50	30	biogenic	KCEARM
C[C@H](O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)[O-]	ZINC000070697916	553613573	/nfs/dbraw/zinc/61/35/73/553613573.db2.gz	IZQDYEDHUBKNAQ-VRGZETEBSA-N	-1	0	561.628	0.839	50	30	biogenic	KCEARM
C[C@@H](O)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)[O-]	ZINC000070697918	553613562	/nfs/dbraw/zinc/61/35/62/553613562.db2.gz	IZQDYEDHUBKNAQ-JLFHNEJMSA-N	-1	0	561.628	0.839	50	30	biogenic	KCEARM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000070698100	553613888	/nfs/dbraw/zinc/61/38/88/553613888.db2.gz	OVUNGUJCNUVCGR-OZCIGDLKSA-N	-1	0	576.643	0.558	50	30	biogenic	KCEARM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000070698102	553613917	/nfs/dbraw/zinc/61/39/17/553613917.db2.gz	OVUNGUJCNUVCGR-ITFNWKMYSA-N	-1	0	576.643	0.558	50	30	biogenic	KCEARM
Cc1cnc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])c1	ZINC000077311894	553663420	/nfs/dbraw/zinc/66/34/20/553663420.db2.gz	XBDLKMBSCAVLDV-FHLIZLRMSA-N	-1	0	549.610	0.778	50	30	in-vitro	KCEARM
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC3=C([O-])C(=O)c4ccccc4C3=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000085867291	553687673	/nfs/dbraw/zinc/68/76/73/553687673.db2.gz	UWFFHFCGOLUSSJ-ZLOCGXGDSA-N	-1	0	808.695	0.472	50	30	biogenic	KCEARM
C=CCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)c1=O	ZINC000097968152	553928338	/nfs/dbraw/zinc/92/83/38/553928338.db2.gz	MKPSYMKAHVOLKY-LHUXKHBRSA-N	-1	0	533.541	0.886	50	30		KCEARM
C=CCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)c1=O	ZINC000097968153	553928264	/nfs/dbraw/zinc/92/82/64/553928264.db2.gz	MKPSYMKAHVOLKY-RQMBKDMJSA-N	-1	0	533.541	0.886	50	30		KCEARM
COC(=O)[C@H]1C(c2ccc(O)cc2)[C@H](C(=O)OC)S(=O)(=O)C(=N[N-]c2ccc(OC)cc2[N+](=O)[O-])S1(=O)=O	ZINC000097982963	554006599	/nfs/dbraw/zinc/00/65/99/554006599.db2.gz	ZCVVCGSPXLDMPR-UKKPGEIXSA-N	-1	0	571.542	0.702	50	30		KCEARM
COC(=O)[C@@H]1C(c2ccc(O)cc2)[C@@H](C(=O)OC)S(=O)(=O)C(=N[N-]c2ccc(OC)cc2[N+](=O)[O-])S1(=O)=O	ZINC000097982964	554006963	/nfs/dbraw/zinc/00/69/63/554006963.db2.gz	ZCVVCGSPXLDMPR-FQECFTEESA-N	-1	0	571.542	0.702	50	30		KCEARM
COC(=O)c1sc(S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c(C(=O)OC)c1C	ZINC000103070264	555251125	/nfs/dbraw/zinc/25/11/25/555251125.db2.gz	MXDGCBZEHUYPPN-UHFFFAOYSA-N	-1	0	554.515	0.870	50	30		KCEARM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@H]5C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO	ZINC000252695099	572281818	/nfs/dbraw/zinc/28/18/18/572281818.db2.gz	UYZWVHHKMNPLDX-KBHPACGSSA-N	-1	0	548.633	0.632	50	30		KCEARM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO	ZINC000252695101	572281900	/nfs/dbraw/zinc/28/19/00/572281900.db2.gz	UYZWVHHKMNPLDX-TYYCOYBFSA-N	-1	0	548.633	0.632	50	30		KCEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)NCc3cc(=O)n(C)c(=O)n3C)C1=O)O2	ZINC000253401408	572285195	/nfs/dbraw/zinc/28/51/95/572285195.db2.gz	FPBHYNBLYLQSCJ-JVELKTRGSA-N	-1	0	566.567	0.262	50	30		KCEARM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000253498775	572292872	/nfs/dbraw/zinc/29/28/72/572292872.db2.gz	UYZWVHHKMNPLDX-AEJOUYFOSA-N	-1	0	548.633	0.632	50	30		KCEARM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000253498776	572292887	/nfs/dbraw/zinc/29/28/87/572292887.db2.gz	UYZWVHHKMNPLDX-PWSIZITESA-N	-1	0	548.633	0.632	50	30		KCEARM
C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(=O)[O-]	ZINC000253501800	572294937	/nfs/dbraw/zinc/29/49/37/572294937.db2.gz	IZQDYEDHUBKNAQ-ITCDQESPSA-N	-1	0	561.628	0.839	50	30		KCEARM
C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)[O-]	ZINC000253501801	572295070	/nfs/dbraw/zinc/29/50/70/572295070.db2.gz	IZQDYEDHUBKNAQ-JEMQSLIDSA-N	-1	0	561.628	0.839	50	30		KCEARM
C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)[O-]	ZINC000253501804	572295033	/nfs/dbraw/zinc/29/50/33/572295033.db2.gz	IZQDYEDHUBKNAQ-XDSOHJKTSA-N	-1	0	561.628	0.839	50	30		KCEARM
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