smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12	ZINC000003830428	552418951	/nfs/dbraw/zinc/41/89/51/552418951.db2.gz	DYAIAHUQIPBDIP-AXAPSJFSSA-N	-2	0	542.577	-0.917	50	0	world	KBAARL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C	ZINC000003976007	552424157	/nfs/dbraw/zinc/42/41/57/552424157.db2.gz	ALZSTTDFHZHSCA-RNVDEAKXSA-N	-3	0	675.648	-0.531	50	0	in-vitro	KBAARL
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000003995334	552425418	/nfs/dbraw/zinc/42/54/18/552425418.db2.gz	XNOBOKJVOTYSJV-KQYNXXCUSA-N	-4	0	553.276	-0.907	50	0	in-vitro	KBAARL
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1ccc(S(=O)(=O)c2ccc([N-]S(=O)(=O)C3C(=O)NC(=O)N=C3C)cc2)cc1	ZINC000004194744	552447879	/nfs/dbraw/zinc/44/78/79/552447879.db2.gz	DVAIYSZTXVOUQZ-UHFFFAOYSA-N	-2	0	624.635	-0.509	50	0		KBAARL
CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000008551494	553077822	/nfs/dbraw/zinc/07/78/22/553077822.db2.gz	UYVZIWWBJMYRCD-ZMHDXICWSA-N	-4	0	851.659	-0.289	50	0	endogenous,in-man	KBAARL
CCOc1ccc(C[C@@H](C[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000022448097	553742424	/nfs/dbraw/zinc/74/24/24/553742424.db2.gz	AQOXEJNYXXLRQQ-KRWDZBQOSA-N	-4	0	527.527	-0.675	50	0	fda	KBAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1F	ZINC000031414557	553861479	/nfs/dbraw/zinc/86/14/79/553861479.db2.gz	CCXCDDWASROAJA-QYYRPYCUSA-N	-4	0	509.173	-0.652	50	0		KBAARL
Nc1nc2c(ccn2[C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000037253609	554231286	/nfs/dbraw/zinc/23/12/86/554231286.db2.gz	DLLXAZJTLIUPAI-FXQIFTODSA-N	-4	0	506.194	-0.702	50	0		KBAARL
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049792552	554326211	/nfs/dbraw/zinc/32/62/11/554326211.db2.gz	VPAHIVDZXBLTTM-UUOKFMHZSA-N	-4	0	586.078	-0.867	50	0		KBAARL
[NH3+]CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000060291548	554505301	/nfs/dbraw/zinc/50/53/01/554505301.db2.gz	YXKRTBLRLISOJV-XNIJJKJLSA-N	-3	0	526.380	-0.397	50	0		KBAARL
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)cc1Br	ZINC000060291582	554505184	/nfs/dbraw/zinc/50/51/84/554505184.db2.gz	BLQCQNFLEGAHPA-ACZMJKKPSA-N	-4	0	547.037	-0.709	50	0		KBAARL
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000078819310	553665698	/nfs/dbraw/zinc/66/56/98/553665698.db2.gz	VPAHIVDZXBLTTM-FJFJXFQQSA-N	-4	0	586.078	-0.867	50	0		KBAARL
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000078819317	553665825	/nfs/dbraw/zinc/66/58/25/553665825.db2.gz	VPAHIVDZXBLTTM-FTWQFJAYSA-N	-4	0	586.078	-0.867	50	0		KBAARL
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000078819326	553665730	/nfs/dbraw/zinc/66/57/30/553665730.db2.gz	VPAHIVDZXBLTTM-GFRUICAKSA-N	-4	0	586.078	-0.867	50	0		KBAARL
CO[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c1ncnc2N	ZINC000085544397	553683452	/nfs/dbraw/zinc/68/34/52/553683452.db2.gz	OARVGPYQJRLYFE-IOSLPCCCSA-N	-4	0	521.209	-0.975	50	0		KBAARL
CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000085552051	1066237496	/nfs/dbraw/zinc/23/74/96/1066237496.db2.gz	CRFNGMNYKDXRTN-KORXZXINSA-N	-4	0	837.632	-0.535	50	0		KBAARL
C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000085574386	1066237528	/nfs/dbraw/zinc/23/75/28/1066237528.db2.gz	KFWWCMJSYSSPSK-LUUCMPSUSA-N	-4	0	835.616	-0.759	50	0		KBAARL
CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000085598677	1066237604	/nfs/dbraw/zinc/23/76/04/1066237604.db2.gz	QAQREVBBADEHPA-ZBUQNLGMSA-N	-4	0	823.605	-0.925	50	0		KBAARL
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)CCC(=O)[O-])C(N)=O	ZINC000095615286	553705795	/nfs/dbraw/zinc/70/57/95/553705795.db2.gz	HMHYXLVEFVGOPM-QKUYTOGTSA-N	-2	0	841.985	-0.022	50	0	world	KBAARL
CC(C)C[C@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@@H](CC(C)C)C(=O)[O-])CCOCCOCC1)C(=O)[O-]	ZINC000102015728	554867150	/nfs/dbraw/zinc/86/71/50/554867150.db2.gz	MFQJDIUGRCCYHW-ZEQRLZLVSA-N	-2	0	604.742	-0.099	50	0		KBAARL
CC(C)C[C@@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@@H](CC(C)C)C(=O)[O-])CCOCCOCC1)C(=O)[O-]	ZINC000102015732	554867130	/nfs/dbraw/zinc/86/71/30/554867130.db2.gz	MFQJDIUGRCCYHW-PSWAGMNNSA-N	-2	0	604.742	-0.099	50	0		KBAARL
CC(C)C[C@@H](NC(=O)CN1CCOCCOCCN(CC(=O)N[C@H](CC(C)C)C(=O)[O-])CCOCCOCC1)C(=O)[O-]	ZINC000102015736	554867195	/nfs/dbraw/zinc/86/71/95/554867195.db2.gz	MFQJDIUGRCCYHW-DNQXCXABSA-N	-2	0	604.742	-0.099	50	0		KBAARL
[NH3+]CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000103569032	555450769	/nfs/dbraw/zinc/45/07/69/555450769.db2.gz	PALZDPYVDUYVHW-XNIJJKJLSA-N	-3	0	526.380	-0.397	50	0		KBAARL
O=C([O-])CCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1OC(=O)CCC(=O)[O-]	ZINC000103665738	555461723	/nfs/dbraw/zinc/46/17/23/555461723.db2.gz	WDTYMYBUMYBRFW-YFIIOOHQSA-N	-3	0	529.355	-0.181	50	0		KBAARL
O=c1[nH]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000104847450	571386911	/nfs/dbraw/zinc/38/69/11/571386911.db2.gz	IOQIJUVWFDSKFZ-GIMIYPNGSA-N	-3	0	507.083	-0.860	50	0		KBAARL
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1)[C@@H](C)O	ZINC000150340604	571457852	/nfs/dbraw/zinc/45/78/52/571457852.db2.gz	ZYTCBVQZQSFKHQ-HGZCCCDHSA-N	-2	0	675.692	-0.235	50	0		KBAARL
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000150362940	571464177	/nfs/dbraw/zinc/46/41/77/571464177.db2.gz	RUWANZFFBSYLMO-MUGJNUQGSA-N	-2	0	760.701	-0.323	50	0		KBAARL
O=S(=O)([O-])c1cc(Nc2nc(NCCO)nc(NCCO)n2)ccc1/C=C/c1ccc(Nc2nc(NCCO)nc(NCCO)n2)cc1S(=O)(=O)[O-]	ZINC000195796708	1066229151	/nfs/dbraw/zinc/22/91/51/1066229151.db2.gz	PNUWKBDOLBYNIM-OWOJBTEDSA-N	-2	0	764.804	-0.176	50	0		KBAARL
O=C([O-])CCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@@H]2[C@@H]1OC(=O)CCC(=O)[O-]	ZINC000215926930	571588214	/nfs/dbraw/zinc/58/82/14/571588214.db2.gz	WDTYMYBUMYBRFW-PULZFXPWSA-N	-3	0	529.355	-0.181	50	0		KBAARL
CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000255961897	572304230	/nfs/dbraw/zinc/30/42/30/572304230.db2.gz	AEWHYWSPVRZHCT-OFHYFQORSA-N	-4	0	837.632	-0.679	50	0		KBAARL
CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000255961898	572304242	/nfs/dbraw/zinc/30/42/42/572304242.db2.gz	AEWHYWSPVRZHCT-RXJMKPRFSA-N	-4	0	837.632	-0.679	50	0		KBAARL
CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000255961899	572304249	/nfs/dbraw/zinc/30/42/49/572304249.db2.gz	AEWHYWSPVRZHCT-UBLJVGIPSA-N	-4	0	837.632	-0.679	50	0		KBAARL
CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000255961900	572304251	/nfs/dbraw/zinc/30/42/51/572304251.db2.gz	AEWHYWSPVRZHCT-VPPHCGFXSA-N	-4	0	837.632	-0.679	50	0		KBAARL
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1	ZINC000256006278	572305024	/nfs/dbraw/zinc/30/50/24/572305024.db2.gz	VEVJTUNLALKRNO-GPDPBRGFSA-N	-4	0	871.649	-0.022	50	0		KBAARL
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1	ZINC000256006279	572305004	/nfs/dbraw/zinc/30/50/04/572305004.db2.gz	VEVJTUNLALKRNO-HVILCJLYSA-N	-4	0	871.649	-0.022	50	0		KBAARL
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1	ZINC000256006280	572305026	/nfs/dbraw/zinc/30/50/26/572305026.db2.gz	VEVJTUNLALKRNO-RLEXRCFOSA-N	-4	0	871.649	-0.022	50	0		KBAARL
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1	ZINC000256006281	572304991	/nfs/dbraw/zinc/30/49/91/572304991.db2.gz	VEVJTUNLALKRNO-ZNVJHAHFSA-N	-4	0	871.649	-0.022	50	0		KBAARL
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1	ZINC000256015649	572305072	/nfs/dbraw/zinc/30/50/72/572305072.db2.gz	ZIGIFDRJFZYEEQ-GMHOILMOSA-N	-4	0	885.676	-0.093	50	0		KBAARL
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1	ZINC000256015650	572305139	/nfs/dbraw/zinc/30/51/39/572305139.db2.gz	ZIGIFDRJFZYEEQ-GXBGQURWSA-N	-4	0	885.676	-0.093	50	0		KBAARL
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1	ZINC000256015651	572305098	/nfs/dbraw/zinc/30/50/98/572305098.db2.gz	ZIGIFDRJFZYEEQ-SNDBHGCRSA-N	-4	0	885.676	-0.093	50	0		KBAARL
CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1	ZINC000256015652	572305078	/nfs/dbraw/zinc/30/50/78/572305078.db2.gz	ZIGIFDRJFZYEEQ-YLBDPFNKSA-N	-4	0	885.676	-0.093	50	0		KBAARL
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C[NH2+]CC=Cc1cn([C@H]2C[C@@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000328579125	572145921	/nfs/dbraw/zinc/14/59/21/572145921.db2.gz	SOIUXHILVVWPMD-VYEHJAMSSA-N	-3	0	537.248	-0.827	50	0		KBAARL
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