smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(=O)[n-]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004098014	571686248	/nfs/dbraw/zinc/68/62/48/571686248.db2.gz	ZAOGJXDWOQXFBW-ILXRZTDVSA-N	-4	3	574.551	-0.932	1	0	endogenous,in-man	KBAFHL
Nc1nc2c(c(=O)[n-]1)N[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004098015	571686029	/nfs/dbraw/zinc/68/60/29/571686029.db2.gz	ZAOGJXDWOQXFBW-QLFBSQMISA-N	-4	3	574.551	-0.932	1	0	endogenous,in-man	KBAFHL
Nc1nc2c(c(=O)[n-]1)N[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008552070	560209479	/nfs/dbraw/zinc/20/94/79/560209479.db2.gz	ZAOGJXDWOQXFBW-SOUVJXGZSA-N	-4	3	574.551	-0.932	1	0	endogenous,in-vitro	KBAFHL
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)([O-])[O-])cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCC1=c2ccccc2=CCC1	ZINC000026569848	561797860	/nfs/dbraw/zinc/79/78/60/561797860.db2.gz	ONEYKIIVFWGAGF-VMPREFPWSA-N	-3	3	739.763	-0.023	1	0		KBAFHL
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)([O-])[O-])cc2)NC(=O)CNC1=O	ZINC000026639522	561806316	/nfs/dbraw/zinc/80/63/16/561806316.db2.gz	DRUJNXGREHWPNJ-IRXDYDNUSA-N	-2	3	537.510	-0.779	1	0		KBAFHL
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)([O-])[O-])cc2)NC(=O)CCNC1=O	ZINC000026641344	561806602	/nfs/dbraw/zinc/80/66/02/561806602.db2.gz	BEFXVSBZHPQWES-ROUUACIJSA-N	-2	3	551.537	-0.389	1	0		KBAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000026827674	561822252	/nfs/dbraw/zinc/82/22/52/561822252.db2.gz	UUMKHSKOXMNCEM-IGJOJHROSA-N	-2	3	626.752	-0.427	1	0		KBAFHL
CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-])C(=O)[O-]	ZINC000026837828	561824909	/nfs/dbraw/zinc/82/49/09/561824909.db2.gz	CGHRFRRGSHXTOG-BEACGEKWSA-N	-5	3	632.560	-0.657	1	0		KBAFHL
CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026990272	561832389	/nfs/dbraw/zinc/83/23/89/561832389.db2.gz	SRUAUDBHMLMCOB-KTAXWDCMSA-N	-2	3	688.779	-0.286	1	0		KBAFHL
CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026997604	561833542	/nfs/dbraw/zinc/83/35/42/561833542.db2.gz	SRUAUDBHMLMCOB-FTNKQGKHSA-N	-2	3	688.779	-0.286	1	0		KBAFHL
[NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])[N-]S(=O)(=O)Cc1ccccc1)C(=O)C(=O)[O-]	ZINC000027517566	561861336	/nfs/dbraw/zinc/86/13/36/561861336.db2.gz	RYVLXFNMWHRYFM-BZSNNMDCSA-N	-2	3	540.595	-0.792	1	0		KBAFHL
COC(=O)[N-]C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027763346	561884378	/nfs/dbraw/zinc/88/43/78/561884378.db2.gz	ROJCEUMFTBHHBN-SRVKXCTJSA-N	-3	3	504.493	-0.519	1	0		KBAFHL
COC([O-])=NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027763346	561884376	/nfs/dbraw/zinc/88/43/76/561884376.db2.gz	ROJCEUMFTBHHBN-SRVKXCTJSA-N	-3	3	504.493	-0.519	1	0		KBAFHL
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000027768802	561884926	/nfs/dbraw/zinc/88/49/26/561884926.db2.gz	QOSSOEMJWGMJMU-VGWMRTNUSA-N	-3	3	502.565	-0.326	1	0		KBAFHL
COC(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027844085	561885372	/nfs/dbraw/zinc/88/53/72/561885372.db2.gz	PXLGSHGYNHLFJD-RWMBFGLXSA-N	-3	3	518.520	-0.273	1	0		KBAFHL
COC([O-])=NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027844085	561885370	/nfs/dbraw/zinc/88/53/70/561885370.db2.gz	PXLGSHGYNHLFJD-RWMBFGLXSA-N	-3	3	518.520	-0.273	1	0		KBAFHL
COC(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027844095	561885366	/nfs/dbraw/zinc/88/53/66/561885366.db2.gz	PXLGSHGYNHLFJD-AVGNSLFASA-N	-3	3	518.520	-0.273	1	0		KBAFHL
COC([O-])=NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027844095	561885365	/nfs/dbraw/zinc/88/53/65/561885365.db2.gz	PXLGSHGYNHLFJD-AVGNSLFASA-N	-3	3	518.520	-0.273	1	0		KBAFHL
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(=O)[O-]	ZINC000027991497	561893228	/nfs/dbraw/zinc/89/32/28/561893228.db2.gz	HQYJMUQRGBSBEM-DWRORGKVSA-N	-2	3	510.613	-0.021	1	0		KBAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCSC)C(=O)[O-]	ZINC000028228400	561908606	/nfs/dbraw/zinc/90/86/06/561908606.db2.gz	XVBLSKPPLLVNDP-HMYPWROXSA-N	-2	3	559.686	-0.472	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCc1nnn[n-]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028232355	561909414	/nfs/dbraw/zinc/90/94/14/561909414.db2.gz	QUCDOKCXPUXENE-XHVFSLISSA-N	-3	3	659.745	-0.707	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCc1nn[n-]n1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028232355	561909412	/nfs/dbraw/zinc/90/94/12/561909412.db2.gz	QUCDOKCXPUXENE-XHVFSLISSA-N	-3	3	659.745	-0.707	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000028335889	561913349	/nfs/dbraw/zinc/91/33/49/561913349.db2.gz	DLJKSNSNBQTENY-WBAQKLHDSA-N	-2	3	708.777	-0.646	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)c1nnn[n-]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000028335889	561913347	/nfs/dbraw/zinc/91/33/47/561913347.db2.gz	DLJKSNSNBQTENY-WBAQKLHDSA-N	-2	3	708.777	-0.646	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)C(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000028357384	561916322	/nfs/dbraw/zinc/91/63/22/561916322.db2.gz	UGLBNODYRRBSDS-WBAQKLHDSA-N	-2	3	684.747	-0.389	1	0		KBAFHL
CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)[N-]C(=O)CN	ZINC000028360498	561916769	/nfs/dbraw/zinc/91/67/69/561916769.db2.gz	WDSMKEVKGIUMDF-HPFJPYODSA-N	-2	3	688.831	-0.723	1	0		KBAFHL
CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)[N-]C(=O)CN	ZINC000028360498	561916768	/nfs/dbraw/zinc/91/67/68/561916768.db2.gz	WDSMKEVKGIUMDF-HPFJPYODSA-N	-2	3	688.831	-0.723	1	0		KBAFHL
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)[N-]C(=O)CN	ZINC000028360510	561916745	/nfs/dbraw/zinc/91/67/45/561916745.db2.gz	WDSMKEVKGIUMDF-XYZFIOBHSA-N	-2	3	688.831	-0.723	1	0		KBAFHL
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)[N-]C(=O)CN	ZINC000028360510	561916744	/nfs/dbraw/zinc/91/67/44/561916744.db2.gz	WDSMKEVKGIUMDF-XYZFIOBHSA-N	-2	3	688.831	-0.723	1	0		KBAFHL
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028526164	561932005	/nfs/dbraw/zinc/93/20/05/561932005.db2.gz	XAGIPTXLAUYZCN-ZMKOKQNLSA-N	-3	3	552.581	-0.423	1	0		KBAFHL
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-]	ZINC000028528316	561932884	/nfs/dbraw/zinc/93/28/84/561932884.db2.gz	BKHHXGMVMDJISD-ZMKOKQNLSA-N	-5	3	632.560	-0.657	1	0		KBAFHL
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000028528622	561933191	/nfs/dbraw/zinc/93/31/91/561933191.db2.gz	FRTFJZJPRSEKHM-KDBGDGBXSA-N	-3	3	536.582	-0.129	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](CSc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000028820168	561965966	/nfs/dbraw/zinc/96/59/66/561965966.db2.gz	OTRHGUJORFJMGC-FDGCDDQTSA-N	-3	3	683.781	-0.468	1	0		KBAFHL
CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-])C(C)C	ZINC000028867905	561973624	/nfs/dbraw/zinc/97/36/24/561973624.db2.gz	UVLPOVZVQXKRRK-UASJBJLISA-N	-2	3	725.804	-0.680	1	0		KBAFHL
CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-])C(C)C	ZINC000028867905	561973622	/nfs/dbraw/zinc/97/36/22/561973622.db2.gz	UVLPOVZVQXKRRK-UASJBJLISA-N	-2	3	725.804	-0.680	1	0		KBAFHL
Cc1c2cc(S(=O)(=O)[O-])c(N)cc2oc(=O)c1CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000029053949	561994708	/nfs/dbraw/zinc/99/47/08/561994708.db2.gz	RYKUGCVKLSMLQM-FZMZJTMJSA-N	-2	3	512.541	-0.324	1	0		KBAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029398587	562019258	/nfs/dbraw/zinc/01/92/58/562019258.db2.gz	ZPSAYJHRDHABEV-HSSMHZGQSA-N	-2	3	595.650	-0.205	1	0		KBAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029398615	562019266	/nfs/dbraw/zinc/01/92/66/562019266.db2.gz	GPBYKHNJUKGJBP-HSSMHZGQSA-N	-2	3	577.635	-0.037	1	0		KBAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029400419	562019627	/nfs/dbraw/zinc/01/96/27/562019627.db2.gz	XXEJOZMCUDUAFR-OFDCYSCDSA-N	-2	3	536.582	-0.310	1	0		KBAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029404541	562020392	/nfs/dbraw/zinc/02/03/92/562020392.db2.gz	UNAGRSBQAAXXHW-ZMKOKQNLSA-N	-2	3	563.608	-0.427	1	0		KBAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029405258	562020610	/nfs/dbraw/zinc/02/06/10/562020610.db2.gz	HNKWKVFCXNFXGF-HSSMHZGQSA-N	-2	3	595.650	-0.205	1	0		KBAFHL
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000029545608	562029714	/nfs/dbraw/zinc/02/97/14/562029714.db2.gz	FUBFWFAGUAAMTP-QCOJBMJGSA-N	-2	3	731.848	-0.596	1	0		KBAFHL
CC(=O)N[C@H]1[C@H](n2ccc(=O)[n-]c2=S)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]1O	ZINC000038151335	562066991	/nfs/dbraw/zinc/06/69/91/562066991.db2.gz	NKLAEOKLJQXFBS-PEBGCTIMSA-N	-5	3	541.261	-0.988	1	0		KBAFHL
Nc1ncnc2c1ncn2[C@@H]1CN(CCP(=O)([O-])[O-])C[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000040741432	562079205	/nfs/dbraw/zinc/07/92/05/562079205.db2.gz	ANYNWPIVCDBLHG-BDAKNGLRSA-N	-5	3	518.253	-0.988	1	0		KBAFHL
CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000040860699	562080723	/nfs/dbraw/zinc/08/07/23/562080723.db2.gz	OHGYJSOOMXPMMT-KHTYJDQRSA-N	-2	3	508.513	-0.336	1	0		KBAFHL
CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000040867209	562081566	/nfs/dbraw/zinc/08/15/66/562081566.db2.gz	SWFQTIBZNSMJHA-KHTYJDQRSA-N	-2	3	508.513	-0.337	1	0		KBAFHL
COc1cc(C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C(C(=O)[O-])[C@H]4CC=C(C(=O)[O-])[C@H]43)[C@H](O)[C@@H](O)[C@@H]2O)ccc1[O-]	ZINC000042803419	562088204	/nfs/dbraw/zinc/08/82/04/562088204.db2.gz	VIBUUUNJNGBAIX-OCJVJUQHSA-N	-3	3	538.458	-0.646	1	0		KBAFHL
Nc1ncnc2c1ncn2[C@@H]1CN(CCP(=O)([O-])[O-])C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000043439798	562648511	/nfs/dbraw/zinc/64/85/11/562648511.db2.gz	YTPHTWMRKKFRJB-BDAKNGLRSA-N	-6	3	598.232	-0.871	1	0		KBAFHL
COc1cc(C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C(C(=O)[O-])[C@H]4CC=C(C(=O)[O-])[C@H]43)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1[O-]	ZINC000044305268	562653379	/nfs/dbraw/zinc/65/33/79/562653379.db2.gz	CRDBNFTZEDDVQN-ZLDWPPLCSA-N	-3	3	568.484	-0.638	1	0		KBAFHL
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CCN(CCCCCCNC(=O)COCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc2c(=O)[nH][n-]c(=O)c2c1	ZINC000049694676	562669666	/nfs/dbraw/zinc/66/96/66/562669666.db2.gz	OYOAPLDFGMAHTD-VXKWHMMOSA-N	-4	3	678.696	-0.068	1	0		KBAFHL
CCN(CCCCCCNC(=O)COCC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc2c(=O)[nH][n-]c(=O)c2c1	ZINC000049694677	562669638	/nfs/dbraw/zinc/66/96/38/562669638.db2.gz	OYOAPLDFGMAHTD-YADHBBJMSA-N	-4	3	678.696	-0.068	1	0		KBAFHL
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000049745892	562674101	/nfs/dbraw/zinc/67/41/01/562674101.db2.gz	DSYSALVZZZNDFY-IOSLPCCCSA-N	-4	3	551.304	-0.796	1	0		KBAFHL
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O=c1[n-]c(Br)nc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049777559	562680221	/nfs/dbraw/zinc/68/02/21/562680221.db2.gz	SYIYAYVANGMYCP-WUZBBMAGSA-N	-5	3	587.062	-0.743	1	0		KBAFHL
Nc1nc2c(ncn2[C@H]2C[C@H](O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](CO[P@](=O)([O-])CP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000049804071	562686332	/nfs/dbraw/zinc/68/63/32/562686332.db2.gz	FBKHAJAKIHOGTN-XLPZGREQSA-N	-6	3	583.217	-0.968	1	0		KBAFHL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[n-]1	ZINC000049867779	562689678	/nfs/dbraw/zinc/68/96/78/562689678.db2.gz	HBRMVVAUYWZZGM-XVFCMESISA-N	-7	3	660.166	-0.898	1	0		KBAFHL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[n-]1	ZINC000049872125	562689799	/nfs/dbraw/zinc/68/97/99/562689799.db2.gz	SMBXLASXMSOQPT-XVFCMESISA-N	-5	3	534.216	-0.428	1	0		KBAFHL
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCc1ccccc1)[C@@H](C)O)C(=O)[O-]	ZINC000049881422	562690820	/nfs/dbraw/zinc/69/08/20/562690820.db2.gz	DJKUAJMLBSOLFF-OKSLILNBSA-N	-2	3	522.599	-0.352	1	0	in-vivo	KBAFHL
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CCN(CCCCCCNC(=O)COCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1ccc2c(=O)[nH][n-]c(=O)c2c1	ZINC000058480268	562697960	/nfs/dbraw/zinc/69/79/60/562697960.db2.gz	OYOAPLDFGMAHTD-FCHUYYIVSA-N	-4	3	678.696	-0.068	1	0		KBAFHL
Nc1nc2c(c(=O)[n-]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000059066400	574415321	/nfs/dbraw/zinc/41/53/21/574415321.db2.gz	ZAOGJXDWOQXFBW-ZNMIVQPWSA-N	-4	3	574.551	-0.932	1	0	endogenous,in-vitro	KBAFHL
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4OS(=O)(=O)[O-])c3o2)cc1	ZINC000059761988	560082291	/nfs/dbraw/zinc/08/22/91/560082291.db2.gz	XRHYTEAKTRSKAB-LQKXZRDHSA-N	-4	3	556.454	-0.022	1	0	biogenic,in-vitro	KBAFHL
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NCCC1CCCCC1)[C@@H](C)O)C(=O)[O-]	ZINC000066113789	562712224	/nfs/dbraw/zinc/71/22/24/562712224.db2.gz	AHDIVQMUAPWRPL-LWHBNQIPSA-N	-2	3	571.672	-0.769	1	0		KBAFHL
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](C)NCCC1CCCCC1)[C@@H](C)O)C(=O)[O-]	ZINC000066123526	562712504	/nfs/dbraw/zinc/71/25/04/562712504.db2.gz	LWWNAOSECPVSOZ-SSGANFLRSA-N	-2	3	514.620	-0.015	1	0		KBAFHL
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CCOc1ccc(C[C@@H](CN(CCN(CC(C)=O)CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000082155806	562740601	/nfs/dbraw/zinc/74/06/01/562740601.db2.gz	NCCBXNLYCDVPIC-IBGZPJMESA-N	-4	3	525.555	-0.170	1	0		KBAFHL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])C(=O)[O-])cc1	ZINC000082190742	562742647	/nfs/dbraw/zinc/74/26/47/562742647.db2.gz	SAGOSSUKXVOSFF-HNNXBMFYSA-N	-5	3	655.502	-0.628	1	0		KBAFHL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])C(=O)[O-])cc1	ZINC000082190745	562742613	/nfs/dbraw/zinc/74/26/13/562742613.db2.gz	SAGOSSUKXVOSFF-OAHLLOKOSA-N	-5	3	655.502	-0.628	1	0		KBAFHL
C[C@@]1(O)[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1ccc2c1ncnc2N	ZINC000084709634	562750374	/nfs/dbraw/zinc/75/03/74/562750374.db2.gz	PTDFAUZEBYQPMA-GAJNKVMBSA-N	-4	3	520.221	-0.634	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000084758180	562752525	/nfs/dbraw/zinc/75/25/25/562752525.db2.gz	IYKFWTJCHHSDDB-XANJAXJYSA-N	-2	3	593.678	-0.861	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000084758181	562752521	/nfs/dbraw/zinc/75/25/21/562752521.db2.gz	KTBYOOAAGZGFPZ-ROLQDKDTSA-N	-2	3	620.704	-0.978	1	0		KBAFHL
COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c(OC)c1[O-]	ZINC000085489814	291630805	/nfs/dbraw/zinc/63/08/05/291630805.db2.gz	FWTHYYORFBDXSO-DSDYNGPPSA-N	-2	3	526.447	-0.135	1	0	biogenic,in-vitro	KBAFHL
CN[C@H](C(=O)[O-])C(=O)OC[C@@H]1O[C@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085504470	560074892	/nfs/dbraw/zinc/07/48/92/560074892.db2.gz	NMFOSGZRMWRZKM-RBUQVQOKSA-N	-2	3	531.470	-0.432	1	0	biogenic,in-vitro	KBAFHL
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COc1ccc(-c2cc([O-])c3c(=O)c(OCO)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc-3o2)cc1	ZINC000085506513	560074552	/nfs/dbraw/zinc/07/45/52/560074552.db2.gz	VJWYWVDUDSQDCK-OEBXLPCGSA-N	-2	3	506.416	-0.226	1	0	biogenic,in-vitro	KBAFHL
CCC[C@]1(SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32	ZINC000085507740	291624368	/nfs/dbraw/zinc/62/43/68/291624368.db2.gz	MGEGUARIHIVZKB-MFQARTIWSA-N	-2	3	555.606	-0.428	1	0	biogenic,in-vitro	KBAFHL
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]4OS(=O)(=O)[O-])c3o2)cc1	ZINC000085510026	565133915	/nfs/dbraw/zinc/13/39/15/565133915.db2.gz	MANWEJPUTNQLGH-BLMAIVTKSA-N	-5	3	636.518	-0.195	1	0	biogenic,in-vitro	KBAFHL
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4OS(=O)(=O)[O-])c3o2)cc1	ZINC000085510033	291635135	/nfs/dbraw/zinc/63/51/35/291635135.db2.gz	XRHYTEAKTRSKAB-ATVCSDPCSA-N	-4	3	556.454	-0.022	1	0	biogenic,in-vitro	KBAFHL
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000085577106	562753292	/nfs/dbraw/zinc/75/32/92/562753292.db2.gz	LKRJGCZOYWJFTD-XLIKFSOKSA-N	-2	3	726.784	-0.623	1	0		KBAFHL
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O=C1C[C@H](OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](CO[P@](=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1	ZINC000085966119	565171046	/nfs/dbraw/zinc/17/10/46/565171046.db2.gz	DVTRVXDCWAMIPI-IUYQGCFVSA-N	-8	3	611.989	-0.643	1	0	biogenic,in-vitro	KBAFHL
O=C1C[C@H](OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000085966119	565171044	/nfs/dbraw/zinc/17/10/44/565171044.db2.gz	DVTRVXDCWAMIPI-IUYQGCFVSA-N	-8	3	611.989	-0.643	1	0	biogenic,in-vitro	KBAFHL
O=C1C[C@H](OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000085966119	565171041	/nfs/dbraw/zinc/17/10/41/565171041.db2.gz	DVTRVXDCWAMIPI-IUYQGCFVSA-N	-8	3	611.989	-0.643	1	0	biogenic,in-vitro	KBAFHL
O=C([O-])[C@@H]1O[C@H](Oc2cc(O)ccc2/C=C/c2cc([O-])cc(OS(=O)(=O)[O-])c2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000095099003	291643576	/nfs/dbraw/zinc/64/35/76/291643576.db2.gz	KBPJQRXJFASUPC-WPQPILLISA-N	-3	3	500.434	-0.279	1	0	biogenic,in-vitro	KBAFHL
O=C([O-])[C@@H]1O[C@@H](Oc2cc(O)ccc2/C=C/c2cc([O-])cc(OS(=O)(=O)[O-])c2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000095099004	560062838	/nfs/dbraw/zinc/06/28/38/560062838.db2.gz	KBPJQRXJFASUPC-VZNLOQTISA-N	-3	3	500.434	-0.279	1	0	biogenic,in-vitro	KBAFHL
O=C([O-])[C@@H]1O[C@H](Oc2cc(O)ccc2/C=C/c2cc([O-])cc(OS(=O)(=O)[O-])c2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000095099006	291643568	/nfs/dbraw/zinc/64/35/68/291643568.db2.gz	KBPJQRXJFASUPC-CBNORAOZSA-N	-3	3	500.434	-0.279	1	0	biogenic,in-vitro	KBAFHL
O=C([O-])[C@@H]1O[C@@H](Oc2cc(O)ccc2/C=C/c2cc([O-])cc(OS(=O)(=O)[O-])c2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000095099008	560062825	/nfs/dbraw/zinc/06/28/25/560062825.db2.gz	KBPJQRXJFASUPC-AXDMLDLVSA-N	-3	3	500.434	-0.279	1	0	biogenic,in-vitro	KBAFHL
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C	ZINC000095540750	562755937	/nfs/dbraw/zinc/75/59/37/562755937.db2.gz	LBYOVEXRSFPIJR-CWWDYWKGSA-N	-2	3	824.937	-0.539	1	0		KBAFHL
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C	ZINC000095540750	562755936	/nfs/dbraw/zinc/75/59/36/562755936.db2.gz	LBYOVEXRSFPIJR-CWWDYWKGSA-N	-2	3	824.937	-0.539	1	0		KBAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(N)CCCC1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000095543880	562757521	/nfs/dbraw/zinc/75/75/21/562757521.db2.gz	JOIDNYVUKHJLGP-RCDKIEPFSA-N	-4	3	792.840	-0.645	1	0		KBAFHL
O=C(NC[C@H](O)C[n+]1cccc(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])c1)c1cc2ccccc2oc1=O	ZINC000095586891	562774102	/nfs/dbraw/zinc/77/41/02/562774102.db2.gz	HLFRDWZXTDZWJI-HNNXBMFYSA-O	-3	3	529.355	-0.585	1	0		KBAFHL
O=C(NC[C@@H](O)C[n+]1cccc(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])c1)c1cc2ccccc2oc1=O	ZINC000095586892	562774119	/nfs/dbraw/zinc/77/41/19/562774119.db2.gz	HLFRDWZXTDZWJI-OAHLLOKOSA-O	-3	3	529.355	-0.585	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(=O)[n-]c(=O)[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000095606933	562782518	/nfs/dbraw/zinc/78/25/18/562782518.db2.gz	YIYPAQBAYYAXNY-AIRUZCJASA-N	-2	3	750.810	-0.783	1	0		KBAFHL
NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(=O)[O-])CC(=O)[O-])c(Cl)c1	ZINC000095608712	562783667	/nfs/dbraw/zinc/78/36/67/562783667.db2.gz	FDQVIZWYDGHVRY-UHFFFAOYSA-N	-3	3	770.627	-0.975	1	0		KBAFHL
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000095608937	562783812	/nfs/dbraw/zinc/78/38/12/562783812.db2.gz	WYARERHBDWGZSX-JADOZYLRSA-N	-3	3	770.837	-0.926	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1	ZINC000095612919	562785917	/nfs/dbraw/zinc/78/59/17/562785917.db2.gz	FZBBWULCGLQILA-JYIQTIOUSA-N	-2	3	792.830	-0.749	1	0		KBAFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1	ZINC000095612919	562785916	/nfs/dbraw/zinc/78/59/16/562785916.db2.gz	FZBBWULCGLQILA-JYIQTIOUSA-N	-2	3	792.830	-0.749	1	0		KBAFHL
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])c3o2)cc1	ZINC000095912490	291635138	/nfs/dbraw/zinc/63/51/38/291635138.db2.gz	MANWEJPUTNQLGH-CPSAJTAXSA-N	-5	3	636.518	-0.195	1	0	biogenic,in-vitro	KBAFHL
CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](c2ccc(OP(=O)([O-])[O-])cc2)NC(=O)[C@@H](N)CCCCNC1=O	ZINC000096307590	562796386	/nfs/dbraw/zinc/79/63/86/562796386.db2.gz	SZFCMVWIDWVDNT-WMIMKTLMSA-N	-2	3	695.711	-0.737	1	0		KBAFHL
CC(=O)[N-]C(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000096902711	562797596	/nfs/dbraw/zinc/79/75/96/562797596.db2.gz	NFALXJCNOZJGPM-MEJRXMRQSA-N	-2	3	673.768	-0.252	1	0		KBAFHL
CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)[N-]C(=O)CN	ZINC000096904165	562798119	/nfs/dbraw/zinc/79/81/19/562798119.db2.gz	WDSMKEVKGIUMDF-NPGFRGOYSA-N	-2	3	688.831	-0.723	1	0		KBAFHL
CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)[N-]C(=O)CN	ZINC000096904165	562798118	/nfs/dbraw/zinc/79/81/18/562798118.db2.gz	WDSMKEVKGIUMDF-NPGFRGOYSA-N	-2	3	688.831	-0.723	1	0		KBAFHL
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)[N-]C(=O)CN	ZINC000096904166	562798115	/nfs/dbraw/zinc/79/81/15/562798115.db2.gz	WDSMKEVKGIUMDF-LHYRVYERSA-N	-2	3	688.831	-0.723	1	0		KBAFHL
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)[N-]C(=O)CN	ZINC000096904166	562798114	/nfs/dbraw/zinc/79/81/14/562798114.db2.gz	WDSMKEVKGIUMDF-LHYRVYERSA-N	-2	3	688.831	-0.723	1	0		KBAFHL
O=C(CC(=O)Nc1nccs1)[N-]n1c(=O)c2cc3c(=O)n([N-]C(=O)CC(=O)Nc4nccs4)c(=O)c3cc2c1=O	ZINC000101682332	562811739	/nfs/dbraw/zinc/81/17/39/562811739.db2.gz	IPVRZAZIYZKRNZ-UHFFFAOYSA-N	-2	3	582.536	-0.977	1	0		KBAFHL
CC(=O)O[C@@H]1[C@@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])O[C@@H](n2cnc3c2ncnc3N)[C@@H]1OC(C)=O	ZINC000137206308	562831421	/nfs/dbraw/zinc/83/14/21/562831421.db2.gz	DNMXYYGTFONDQK-VGKBRBPRSA-N	-2	3	550.506	-0.434	1	0		KBAFHL
NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)CC(=O)[O-])CC(=O)[O-])c(Br)c1	ZINC000169360571	562864153	/nfs/dbraw/zinc/86/41/53/562864153.db2.gz	UHLGJGLIMGHELQ-UHFFFAOYSA-N	-3	3	859.529	-0.757	1	0		KBAFHL
Nc1ncnc2c1ncn2[C@@H]1CN(CCP(=O)([O-])[O-])C[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000169373137	562864877	/nfs/dbraw/zinc/86/48/77/562864877.db2.gz	ANYNWPIVCDBLHG-IUCAKERBSA-N	-5	3	518.253	-0.988	1	0		KBAFHL
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)c1ccc([O-])cc1	ZINC000199605224	574419726	/nfs/dbraw/zinc/41/97/26/574419726.db2.gz	LTVXPVBFJBTNIJ-YTPWXYBVSA-N	-5	3	887.648	-0.316	1	0	endogenous,in-man	KBAFHL
Cc1oc(S(=O)(=O)[N-]C[C@H]2O[C@@H](O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)cc1C(=O)[O-]	ZINC000200849002	562873430	/nfs/dbraw/zinc/87/34/30/562873430.db2.gz	GEVMYBPXLUPCSS-IPPHREHXSA-N	-2	3	549.352	-0.435	1	0		KBAFHL
Cc1oc(S(=O)(=O)[N-]C[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)cc1C(=O)[O-]	ZINC000200849034	562873434	/nfs/dbraw/zinc/87/34/34/562873434.db2.gz	GEVMYBPXLUPCSS-OREGDWJXSA-N	-2	3	549.352	-0.435	1	0	in-vitro	KBAFHL
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)c1ccc([O-])cc1	ZINC000230026395	574420228	/nfs/dbraw/zinc/42/02/28/574420228.db2.gz	LTVXPVBFJBTNIJ-IIHBFDQCSA-N	-5	3	887.648	-0.316	1	0	endogenous,in-man	KBAFHL
CN(C[C@H]1CNc2nc(N)[n-]c(=O)c2N1Cc1c[nH]c(=O)[nH]c1=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000254134180	581095627	/nfs/dbraw/zinc/09/56/27/581095627.db2.gz	VMMYIEJVPJGRNH-HZPDHXFCSA-N	-3	3	583.562	-0.050	1	0		KBAFHL
Nc1nc2c(c(=O)[n-]1)NC1=C([S-])C(S)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3O)O[C@H]1N2	ZINC000261499092	574049177	/nfs/dbraw/zinc/04/91/77/574049177.db2.gz	XJXFAXLUOKQPAQ-CJWCRAFGSA-N	-4	3	724.568	-0.942	1	0	endogenous,in-vitro	KBAFHL
Nc1nc2c(c(=O)[n-]1)NC1=C([S-])C(S)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](O)[C@H]3O)O[C@H]1N2	ZINC000261499093	574049171	/nfs/dbraw/zinc/04/91/71/574049171.db2.gz	XJXFAXLUOKQPAQ-YKYKCISLSA-N	-4	3	724.568	-0.942	1	0	endogenous,in-vitro	KBAFHL
Nc1nc2c(c(=O)[n-]1)NC1=C([S-])C(S)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](O)[C@H]3O)O[C@H]1N2	ZINC000261499094	574049174	/nfs/dbraw/zinc/04/91/74/574049174.db2.gz	XJXFAXLUOKQPAQ-ZZWVFLGLSA-N	-4	3	724.568	-0.942	1	0	endogenous,in-vitro	KBAFHL
Nc1nc2c(c(=O)[n-]1)N[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000261499438	571863605	/nfs/dbraw/zinc/86/36/05/571863605.db2.gz	ZAOGJXDWOQXFBW-RRFJBIMHSA-N	-4	3	574.551	-0.520	1	0	endogenous,in-vitro	KBAFHL
CC[C@H](C)c1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000299833185	562886105	/nfs/dbraw/zinc/88/61/05/562886105.db2.gz	KTLPDNIZAKWJOR-JVEUSOJLSA-N	-4	3	561.318	-0.005	1	0		KBAFHL
O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCC2)[C@H](O)[C@@H]1O)c1ccccc1[O-]	ZINC000377811498	562895995	/nfs/dbraw/zinc/89/59/95/562895995.db2.gz	ZAGPLQUPVANFGJ-UVLLPENVSA-O	-2	3	535.559	-0.384	1	0		KBAFHL
O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O)c1ccccc1[O-]	ZINC000377811553	562896018	/nfs/dbraw/zinc/89/60/18/562896018.db2.gz	ZWHRAOGNDXDPTC-AGFSROSKSA-O	-2	3	557.565	-0.126	1	0		KBAFHL
CC(C)CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000377812590	562896050	/nfs/dbraw/zinc/89/60/50/562896050.db2.gz	CIRUSYHNUVVFKN-VGKBRBPRSA-O	-2	3	523.548	-0.671	1	0		KBAFHL
O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCC2)[C@H](O)[C@@H]1O)c1ccccc1[O-]	ZINC000377813070	562896029	/nfs/dbraw/zinc/89/60/29/562896029.db2.gz	FVADMFTXPDCYRB-VGKBRBPRSA-O	-2	3	521.532	-0.774	1	0		KBAFHL
CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000377813292	562896025	/nfs/dbraw/zinc/89/60/25/562896025.db2.gz	OSLLPQTXVDWIIB-KHTYJDQRSA-O	-2	3	509.521	-0.918	1	0		KBAFHL
[NH3+]CCC(=O)N[C@@H](CCC(=O)N[C@@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473155041	562902337	/nfs/dbraw/zinc/90/23/37/562902337.db2.gz	OMJOQPXOOYGNMN-KBPBESRZSA-N	-2	3	547.974	-0.227	1	0		KBAFHL
[NH3+]CCC(=O)N[C@H](CCC(=O)N[C@@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473155042	562902333	/nfs/dbraw/zinc/90/23/33/562902333.db2.gz	OMJOQPXOOYGNMN-KGLIPLIRSA-N	-2	3	547.974	-0.227	1	0		KBAFHL
[NH3+]CCC(=O)N[C@@H](CCC(=O)N[C@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473155043	562902346	/nfs/dbraw/zinc/90/23/46/562902346.db2.gz	OMJOQPXOOYGNMN-UONOGXRCSA-N	-2	3	547.974	-0.227	1	0		KBAFHL
[NH3+]CCC(=O)N[C@H](CCC(=O)N[C@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473155044	562902339	/nfs/dbraw/zinc/90/23/39/562902339.db2.gz	OMJOQPXOOYGNMN-ZIAGYGMSSA-N	-2	3	547.974	-0.227	1	0		KBAFHL
CCC(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1[O-]	ZINC000653688522	562906600	/nfs/dbraw/zinc/90/66/00/562906600.db2.gz	IBCQAGHNTOALOL-BFZNGQGZSA-N	-2	3	523.503	-0.064	1	0		KBAFHL
CC(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1[O-]	ZINC000653688571	562906632	/nfs/dbraw/zinc/90/66/32/562906632.db2.gz	XXMQUSVNXCPSKC-DZDCQFRTSA-N	-2	3	509.476	-0.454	1	0		KBAFHL
O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO)c1cccc(C(=O)O[C@H]2C[C@H](n3cc(F)c(=O)[n-]c3=O)O[C@@H]2CO)c1	ZINC000653711481	562908169	/nfs/dbraw/zinc/90/81/69/562908169.db2.gz	KVYCFVZPOXFXOY-VTYCOLDWSA-N	-2	3	622.490	-0.500	1	0		KBAFHL