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)-c1cc(S(=O)(=O)[N-]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc1CC2	ZINC000003807139	561682607	/nfs/dbraw/zinc/68/26/07/561682607.db2.gz	UCOXRAFKABNQQG-SFHVURJKSA-N	-4	3	541.542	0.966	1	0		KCAFHL
[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)N([O-])c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000003946005	561689914	/nfs/dbraw/zinc/68/99/14/561689914.db2.gz	IQPLOQWSCZRUCA-RYUDHWBXSA-N	-2	3	521.346	0.376	1	0	in-vivo	KCAFHL
[NH3+][C@@H](CCC(=O)N[C@H](CSC(=O)N([O-])c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005845860	561699418	/nfs/dbraw/zinc/69/94/18/561699418.db2.gz	IQPLOQWSCZRUCA-NWDGAFQWSA-N	-2	3	521.346	0.376	1	0		KCAFHL
[NH3+][C@H](CCC(=O)N[C@@H](CSC(=O)N([O-])c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005845863	561699453	/nfs/dbraw/zinc/69/94/53/561699453.db2.gz	IQPLOQWSCZRUCA-NEPJUHHUSA-N	-2	3	521.346	0.376	1	0		KCAFHL
[NH3+][C@H](CCC(=O)N[C@H](CSC(=O)N([O-])c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005845868	561699397	/nfs/dbraw/zinc/69/93/97/561699397.db2.gz	IQPLOQWSCZRUCA-VXGBXAGGSA-N	-2	3	521.346	0.376	1	0		KCAFHL
COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@H]1O	ZINC000006006168	561701525	/nfs/dbraw/zinc/70/15/25/561701525.db2.gz	GVBRVIKSOFNBJJ-XUWVNRHRSA-N	-2	3	595.283	0.281	1	0		KCAFHL
CCO[P@](=O)([O-])CC[C@@H](NC(=O)c1ccc(NC[C@@H]2CNc3nc(N)[n-]c(=O)c3C2)cc1)C(=O)[O-]	ZINC000013454648	561713500	/nfs/dbraw/zinc/71/35/00/561713500.db2.gz	GPUSXKHIVFTONZ-MLGOLLRUSA-N	-3	3	508.472	0.843	1	0		KCAFHL
CCO[P@](=O)([O-])CC[C@H](NC(=O)c1ccc(NC[C@@H]2CNc3nc(N)[n-]c(=O)c3C2)cc1)C(=O)[O-]	ZINC000013454654	561713650	/nfs/dbraw/zinc/71/36/50/561713650.db2.gz	GPUSXKHIVFTONZ-WBMJQRKESA-N	-3	3	508.472	0.843	1	0		KCAFHL
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc21	ZINC000013860209	561734516	/nfs/dbraw/zinc/73/45/16/561734516.db2.gz	PEXFKSJDXSBOLP-HNNXBMFYSA-N	-3	3	500.408	0.500	1	0		KCAFHL
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)NCC(=O)[O-])cc3)CC2)ccc1[O-]	ZINC000013862650	561734896	/nfs/dbraw/zinc/73/48/96/561734896.db2.gz	LSFBOYIJGPJWMG-NRFANRHFSA-N	-2	3	506.581	0.870	1	0		KCAFHL
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])cc21	ZINC000013916008	561735738	/nfs/dbraw/zinc/73/57/38/561735738.db2.gz	PEXFKSJDXSBOLP-OAHLLOKOSA-N	-3	3	500.408	0.500	1	0		KCAFHL
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(c3ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc3)CC2)ccc1[O-]	ZINC000025419157	561762703	/nfs/dbraw/zinc/76/27/03/561762703.db2.gz	LXAPTQSVPDBLJM-GMAHTHKFSA-N	-3	3	578.644	0.961	1	0		KCAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)N[C@@H]2C[NH2+]C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026152331	561767772	/nfs/dbraw/zinc/76/77/72/561767772.db2.gz	STEGBXHZVWLLAP-IAGOWNOFSA-N	-4	3	521.482	0.938	1	0		KCAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)N[C@@H]2C[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026152331	561767771	/nfs/dbraw/zinc/76/77/71/561767771.db2.gz	STEGBXHZVWLLAP-IAGOWNOFSA-N	-3	3	521.482	0.938	1	0		KCAFHL
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(P(=O)([O-])[O-])P(=O)([O-])[O-])CC3)c(F)cc2c1=O	ZINC000026388006	561784888	/nfs/dbraw/zinc/78/48/88/561784888.db2.gz	MQUMLQZRONNKHW-UHFFFAOYSA-N	-5	3	505.332	0.935	1	0		KCAFHL
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CCP(=O)([O-])[O-])C(=O)[O-])cc21	ZINC000026467396	561790038	/nfs/dbraw/zinc/79/00/38/561790038.db2.gz	CYYBNWSGANYTMN-HNNXBMFYSA-N	-3	3	514.435	0.890	1	0		KCAFHL
Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CCP(=O)([O-])[O-])C(=O)[O-])cc21	ZINC000026467404	561790016	/nfs/dbraw/zinc/79/00/16/561790016.db2.gz	CYYBNWSGANYTMN-OAHLLOKOSA-N	-3	3	514.435	0.890	1	0		KCAFHL
COC[C@H](NC(=O)[C@@H](COCc1ccccc1)[N-]S(C)(=O)=O)C(=O)C(=O)[N-]OCc1ccccc1	ZINC000026576179	561799929	/nfs/dbraw/zinc/79/99/29/561799929.db2.gz	BLONINFSPNAIPV-VQTJNVASSA-N	-2	3	507.565	0.069	1	0		KCAFHL
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000026665541	561811112	/nfs/dbraw/zinc/81/11/12/561811112.db2.gz	DPSXXNUNWHUVDI-XLAORIBOSA-N	-2	3	526.414	0.296	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026832188	561823171	/nfs/dbraw/zinc/82/31/71/561823171.db2.gz	GNIDWLAPCWUBFN-ALRJODRESA-N	-2	3	635.759	0.899	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-]	ZINC000026834396	561823694	/nfs/dbraw/zinc/82/36/94/561823694.db2.gz	WYVFDVLYCHUAJC-ALRJODRESA-N	-4	3	715.738	0.665	1	0		KCAFHL
CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026982805	561831446	/nfs/dbraw/zinc/83/14/46/561831446.db2.gz	ZQOILFFBJUNGRA-QFQQFFJLSA-N	-2	3	716.833	0.350	1	0		KCAFHL
CC[C@@H](C)[C@@H](NC(=O)C1(NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](N)C(C)C)CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026990297	561832412	/nfs/dbraw/zinc/83/24/12/561832412.db2.gz	BAISQMYDODNICA-KJBSEPCPSA-N	-2	3	730.860	0.788	1	0		KCAFHL
CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026991193	561832506	/nfs/dbraw/zinc/83/25/06/561832506.db2.gz	ZQOILFFBJUNGRA-RLGJHICRSA-N	-2	3	716.833	0.350	1	0		KCAFHL
Nc1nc2c(c(=O)[n-]1)-c1ccc(S(=O)(=O)[N-]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc1CC2	ZINC000027096203	561837989	/nfs/dbraw/zinc/83/79/89/561837989.db2.gz	FSHQGUZSGYQVSI-SFHVURJKSA-N	-4	3	541.542	0.966	1	0		KCAFHL
CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)[O-]	ZINC000027181435	561841880	/nfs/dbraw/zinc/84/18/80/561841880.db2.gz	MSGQQEMPTZZSDG-BLVAWXTGSA-N	-2	3	707.785	0.187	1	0		KCAFHL
CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CC(=O)[O-]	ZINC000027190618	561843415	/nfs/dbraw/zinc/84/34/15/561843415.db2.gz	MSGQQEMPTZZSDG-OFGRGEMESA-N	-2	3	707.785	0.187	1	0		KCAFHL
COC(=O)[C@@H](N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)c1c[nH]c2ccccc21	ZINC000027523951	561865310	/nfs/dbraw/zinc/86/53/10/561865310.db2.gz	YVQVSOLFXPEAIO-VGVPKUIYSA-N	-2	3	512.387	0.072	1	0		KCAFHL
COC(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027750243	561883220	/nfs/dbraw/zinc/88/32/20/561883220.db2.gz	HGAKICGSYLNQHG-RDBSUJKOSA-N	-3	3	532.547	0.118	1	0		KCAFHL
COC([O-])=NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027750243	561883219	/nfs/dbraw/zinc/88/32/19/561883219.db2.gz	HGAKICGSYLNQHG-RDBSUJKOSA-N	-3	3	532.547	0.118	1	0		KCAFHL
COC(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027750253	561883264	/nfs/dbraw/zinc/88/32/64/561883264.db2.gz	HGAKICGSYLNQHG-IHRRRGAJSA-N	-3	3	532.547	0.118	1	0		KCAFHL
COC([O-])=NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027750253	561883263	/nfs/dbraw/zinc/88/32/63/561883263.db2.gz	HGAKICGSYLNQHG-IHRRRGAJSA-N	-3	3	532.547	0.118	1	0		KCAFHL
CCNC(=S)N1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027761488	561884112	/nfs/dbraw/zinc/88/41/12/561884112.db2.gz	PPHNVEKPFCVGDU-KBPBESRZSA-N	-3	3	532.583	0.007	1	0		KCAFHL
CCNC(=S)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027761496	561884085	/nfs/dbraw/zinc/88/40/85/561884085.db2.gz	PPHNVEKPFCVGDU-KGLIPLIRSA-N	-3	3	532.583	0.007	1	0		KCAFHL
CCNC(=S)N1c2c(=O)[n-]c(N)nc2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027761503	561884079	/nfs/dbraw/zinc/88/40/79/561884079.db2.gz	PPHNVEKPFCVGDU-UONOGXRCSA-N	-3	3	532.583	0.007	1	0		KCAFHL
CCNC(=S)N1c2c(=O)[n-]c(N)nc2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027761510	561884098	/nfs/dbraw/zinc/88/40/98/561884098.db2.gz	PPHNVEKPFCVGDU-ZIAGYGMSSA-N	-3	3	532.583	0.007	1	0		KCAFHL
COC(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027766664	561884617	/nfs/dbraw/zinc/88/46/17/561884617.db2.gz	YUQBENPTXNRPOK-ZNMIVQPWSA-N	-3	3	546.574	0.508	1	0		KCAFHL
COC([O-])=NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027766664	561884615	/nfs/dbraw/zinc/88/46/15/561884615.db2.gz	YUQBENPTXNRPOK-ZNMIVQPWSA-N	-3	3	546.574	0.508	1	0		KCAFHL
COC(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027766670	561884604	/nfs/dbraw/zinc/88/46/04/561884604.db2.gz	YUQBENPTXNRPOK-KKUMJFAQSA-N	-3	3	546.574	0.508	1	0		KCAFHL
COC([O-])=NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027766670	561884602	/nfs/dbraw/zinc/88/46/02/561884602.db2.gz	YUQBENPTXNRPOK-KKUMJFAQSA-N	-3	3	546.574	0.508	1	0		KCAFHL
COC(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027768859	561884882	/nfs/dbraw/zinc/88/48/82/561884882.db2.gz	UNPVCMPARKIQDH-MELADBBJSA-N	-3	3	532.547	0.118	1	0		KCAFHL
COC([O-])=NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027768859	561884880	/nfs/dbraw/zinc/88/48/80/561884880.db2.gz	UNPVCMPARKIQDH-MELADBBJSA-N	-3	3	532.547	0.118	1	0		KCAFHL
COC(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027768866	561884919	/nfs/dbraw/zinc/88/49/19/561884919.db2.gz	UNPVCMPARKIQDH-IHRRRGAJSA-N	-3	3	532.547	0.118	1	0		KCAFHL
COC([O-])=NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C	ZINC000027768866	561884917	/nfs/dbraw/zinc/88/49/17/561884917.db2.gz	UNPVCMPARKIQDH-IHRRRGAJSA-N	-3	3	532.547	0.118	1	0		KCAFHL
C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N-]S(=O)(=O)CCc1ccccc1	ZINC000027897670	561890603	/nfs/dbraw/zinc/89/06/03/561890603.db2.gz	WGCNZGGRBVHIMY-VJBMBRPKSA-N	-3	3	648.691	0.342	1	0		KCAFHL
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)[O-]	ZINC000027989006	561892714	/nfs/dbraw/zinc/89/27/14/561892714.db2.gz	PMVIYSNELPLCIY-JPLJXNOCSA-N	-2	3	524.640	0.369	1	0		KCAFHL
CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)[O-]	ZINC000028229271	561908695	/nfs/dbraw/zinc/90/86/95/561908695.db2.gz	SMDCUZACHCXFMN-YTMCKLIJSA-N	-2	3	722.906	0.795	1	0		KCAFHL
CSCC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C)C(=O)[O-]	ZINC000028229602	561908849	/nfs/dbraw/zinc/90/88/49/561908849.db2.gz	URUSGJGOODZYIF-MSEOUXRUSA-N	-2	3	609.746	0.264	1	0		KCAFHL
CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)[O-]	ZINC000028230524	561908961	/nfs/dbraw/zinc/90/89/61/561908961.db2.gz	VKXNHFJQIOKJKE-FEQHUWGLSA-N	-2	3	672.846	0.059	1	0		KCAFHL
CSCC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000028230676	561909127	/nfs/dbraw/zinc/90/91/27/561909127.db2.gz	YMRHXYAMQRAMNM-UAFMIMERSA-N	-2	3	538.667	0.759	1	0		KCAFHL
Nc1nc2ccc(CN(Cc3c[nH]c(=O)[n-]c3=O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000028253040	561911102	/nfs/dbraw/zinc/91/11/02/561911102.db2.gz	NFGJKOGHIPZGRR-IBGZPJMESA-N	-3	3	563.527	0.137	1	0		KCAFHL
Nc1nc2ccc(CN(Cc3c[nH]c(=O)[n-]c3=O)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000028253046	561911119	/nfs/dbraw/zinc/91/11/19/561911119.db2.gz	NFGJKOGHIPZGRR-LJQANCHMSA-N	-3	3	563.527	0.137	1	0		KCAFHL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCCP(=O)([O-])[O-])C(=O)[O-])cc3)cnc2n1	ZINC000028762795	561958543	/nfs/dbraw/zinc/95/85/43/561958543.db2.gz	QDNOMSXKUKXOBE-AWEZNQCLSA-N	-3	3	504.444	0.727	1	0		KCAFHL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCCCP(=O)([O-])[O-])C(=O)[O-])cc3)cnc2n1	ZINC000028762797	561958588	/nfs/dbraw/zinc/95/85/88/561958588.db2.gz	QDNOMSXKUKXOBE-CQSZACIVSA-N	-3	3	504.444	0.727	1	0		KCAFHL
Cc1c2cc(S(=O)(=O)[O-])c(N)cc2oc(=O)c1CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000029054479	561994756	/nfs/dbraw/zinc/99/47/56/561994756.db2.gz	BYEWDGBLSIHTKJ-YWZLYKJASA-N	-2	3	540.595	0.312	1	0		KCAFHL
CCCC1=C([O-])N(CS(=O)(=O)[N-][C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OC)S(=O)(=O)N1C	ZINC000029133876	562003825	/nfs/dbraw/zinc/00/38/25/562003825.db2.gz	PPWTZTGSCWJBSK-OALUTQOASA-N	-2	3	562.667	0.689	1	0		KCAFHL
CCCC1=C([O-])N(CS(=O)(=O)[N-][C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OC)S(=O)(=O)N1C	ZINC000029133878	562003766	/nfs/dbraw/zinc/00/37/66/562003766.db2.gz	PPWTZTGSCWJBSK-RBUKOAKNSA-N	-2	3	562.667	0.689	1	0		KCAFHL
CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000029211623	562005808	/nfs/dbraw/zinc/00/58/08/562005808.db2.gz	WKQTUDPQKZTPSZ-GPQLQYNLSA-N	-2	3	531.610	0.754	1	0		KCAFHL
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@@H](O)C(=O)[O-]	ZINC000029310591	562011926	/nfs/dbraw/zinc/01/19/26/562011926.db2.gz	BHPQRGRAZPUEBF-YOWRRBNZSA-N	-2	3	536.626	0.023	1	0		KCAFHL
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@@H](O)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000029323437	562013162	/nfs/dbraw/zinc/01/31/62/562013162.db2.gz	PSCOCKHQPVMOFX-WZFFGLSISA-N	-3	3	699.758	0.974	1	0		KCAFHL
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@@H](O)C(=O)NCc1cccc(C(=O)[O-])c1	ZINC000029326198	562013397	/nfs/dbraw/zinc/01/33/97/562013397.db2.gz	RULGZBSNVRJZBX-ZWWPDORQSA-N	-2	3	669.776	0.953	1	0		KCAFHL
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@@H](O)C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000029326204	562013548	/nfs/dbraw/zinc/01/35/48/562013548.db2.gz	OQXDXYNPKVFEMA-ZWWPDORQSA-N	-2	3	669.776	0.953	1	0		KCAFHL
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H](N(C)CC[C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)[O-]	ZINC000029341646	562015348	/nfs/dbraw/zinc/01/53/48/562015348.db2.gz	VTBXLJXHGKDHST-YXVGTRNUSA-N	-2	3	701.224	0.457	1	0		KCAFHL
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](N(C)CC[C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)[O-]	ZINC000029341649	562015391	/nfs/dbraw/zinc/01/53/91/562015391.db2.gz	VTBXLJXHGKDHST-DUYBSANDSA-N	-2	3	701.224	0.457	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029398926	562019319	/nfs/dbraw/zinc/01/93/19/562019319.db2.gz	JWINVMQHUBGOEK-BBTQSVATSA-N	-2	3	520.583	0.717	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000029399767	562019457	/nfs/dbraw/zinc/01/94/57/562019457.db2.gz	UENZKDCRLDALQL-QSFSQKMHSA-N	-2	3	657.721	0.628	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc(O)ccc1[O-])[C@@H](C)O)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029400073	562019494	/nfs/dbraw/zinc/01/94/94/562019494.db2.gz	XJJFMOXRJMDDBZ-ZWIRVGQWSA-N	-2	3	550.609	0.078	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029400442	562019607	/nfs/dbraw/zinc/01/96/07/562019607.db2.gz	LNZLZVRFWYCKOF-GJLLLRFJSA-N	-2	3	609.677	0.185	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029404585	562020417	/nfs/dbraw/zinc/02/04/17/562020417.db2.gz	DBVPQNAZEWIVCY-VUUZQCJOSA-N	-2	3	586.646	0.663	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029405552	562020606	/nfs/dbraw/zinc/02/06/06/562020606.db2.gz	GRCIFZJGLSCNRJ-GJLLLRFJSA-N	-2	3	609.677	0.185	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029406950	562020810	/nfs/dbraw/zinc/02/08/10/562020810.db2.gz	YNKIYTUQNJRWAP-HSSMHZGQSA-N	-3	3	578.619	0.562	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029407613	562020967	/nfs/dbraw/zinc/02/09/67/562020967.db2.gz	MUAPSGSSAQCEPZ-YRFFXBIPSA-N	-2	3	520.583	0.719	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029407625	562020962	/nfs/dbraw/zinc/02/09/62/562020962.db2.gz	JWINVMQHUBGOEK-BNHYCTBLSA-N	-2	3	520.583	0.717	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029407657	562021049	/nfs/dbraw/zinc/02/10/49/562021049.db2.gz	DUTDMIBXGQHWQS-FDRFZEDHSA-N	-2	3	506.556	0.329	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029408204	562021066	/nfs/dbraw/zinc/02/10/66/562021066.db2.gz	SCCRNBMUNZWXKV-ZMKOKQNLSA-N	-3	3	564.592	0.172	1	0		KCAFHL
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(CP(=O)([O-])[O-])cc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000029557190	562032277	/nfs/dbraw/zinc/03/22/77/562032277.db2.gz	CDROYTRIJZNZKJ-RRUDZPKISA-N	-3	3	738.820	0.773	1	0		KCAFHL
COc1cc(=O)c2c([O-])c(O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc([O-])cc3)oc-2c1	ZINC000033832964	560088234	/nfs/dbraw/zinc/08/82/34/560088234.db2.gz	DDGCBCUITQFEFG-ZTHZTRLZSA-N	-2	3	504.444	0.629	1	0	biogenic,in-vitro	KCAFHL
COc1cc([O-])c2c(c1)oc(-c1ccc([O-])cc1)c(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)c2=O	ZINC000033832964	560088233	/nfs/dbraw/zinc/08/82/33/560088233.db2.gz	DDGCBCUITQFEFG-ZTHZTRLZSA-N	-2	3	504.444	0.629	1	0	biogenic,in-vitro	KCAFHL
CC(C)(C)C(=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	ZINC000038151341	562066927	/nfs/dbraw/zinc/06/69/27/562066927.db2.gz	YDDXXQBOCIZVFB-QCNRFFRDSA-N	-5	3	583.342	0.038	1	0		KCAFHL
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@H]1O	ZINC000043300313	562647419	/nfs/dbraw/zinc/64/74/19/562647419.db2.gz	DPSXXNUNWHUVDI-XWTMOSNGSA-N	-2	3	526.414	0.296	1	0		KCAFHL
Nc1ncc(-c2ccc(S(=O)(=O)[N-]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2)c(=O)[n-]1	ZINC000045324174	562661142	/nfs/dbraw/zinc/66/11/42/562661142.db2.gz	JNBKHZWWAPFLMO-KRWDZBQOSA-N	-4	3	515.504	0.868	1	0		KCAFHL
O=c1[n-]cnc2c1nc(SCc1ccc(Cl)cc1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049053718	562663813	/nfs/dbraw/zinc/66/38/13/562663813.db2.gz	DGURJXCMAAPVMW-VSBTWAGUSA-N	-3	3	504.845	0.794	1	0		KCAFHL
O=c1[n-]cnc2c1nc(SCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049053721	562663809	/nfs/dbraw/zinc/66/38/09/562663809.db2.gz	DGURJXCMAAPVMW-XNIJJKJLSA-N	-3	3	504.845	0.794	1	0		KCAFHL
COc1ccc(CSc2nc3c(nc[n-]c3=O)n2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1	ZINC000049055627	562663929	/nfs/dbraw/zinc/66/39/29/562663929.db2.gz	KDSQQJBCXNZQDH-GDLHICMESA-N	-3	3	500.426	0.149	1	0		KCAFHL
COc1ccc(CSc2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1	ZINC000049055630	562663908	/nfs/dbraw/zinc/66/39/08/562663908.db2.gz	KDSQQJBCXNZQDH-LSCFUAHRSA-N	-3	3	500.426	0.149	1	0		KCAFHL
CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CN[C@H](C(N)=O)C1	ZINC000049694801	562669802	/nfs/dbraw/zinc/66/98/02/562669802.db2.gz	ONMDKANZHXHLLQ-ZNXZRBEKSA-N	-2	3	565.564	0.025	1	0		KCAFHL
CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CN)CCC(N)=O	ZINC000049695385	562670514	/nfs/dbraw/zinc/67/05/14/562670514.db2.gz	VOICGRCCUNNZFV-ZAGLUKGXSA-N	-2	3	567.580	0.402	1	0		KCAFHL
CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CN[C@H](C(N)=O)C1	ZINC000049708983	562671155	/nfs/dbraw/zinc/67/11/55/562671155.db2.gz	ONMDKANZHXHLLQ-GQBIVPRBSA-N	-2	3	565.564	0.025	1	0		KCAFHL
CCN1C(=N)[N-]C(=O)[C@@]1(CCCNC(=O)c1cc(Br)c(Br)n1C)NCCS(=O)(=O)[O-]	ZINC000049761794	562676164	/nfs/dbraw/zinc/67/61/64/562676164.db2.gz	XDWMDZGQJUBHGC-INIZCTEOSA-N	-2	3	572.280	0.620	1	0		KCAFHL
CCN1C(=N)[N-]C(=O)[C@]1(CCCNC(=O)c1cc(Br)c(Br)n1C)NCCS(=O)(=O)[O-]	ZINC000049761796	562676139	/nfs/dbraw/zinc/67/61/39/562676139.db2.gz	XDWMDZGQJUBHGC-MRXNPFEDSA-N	-2	3	572.280	0.620	1	0		KCAFHL
CS(=O)(=O)[N-][C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O	ZINC000049762887	562676766	/nfs/dbraw/zinc/67/67/66/562676766.db2.gz	NQXSSWDGRKUJQJ-XJIHKLMXSA-N	-2	3	609.000	0.135	1	0		KCAFHL
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@@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1	ZINC000049778318	562681201	/nfs/dbraw/zinc/68/12/01/562681201.db2.gz	HPVIFPTYZCAZPK-WZFFGLSISA-N	-2	3	679.779	0.757	1	0		KCAFHL
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000049780691	562682100	/nfs/dbraw/zinc/68/21/00/562682100.db2.gz	MOHYJRGMUYIJQQ-KQYNXXCUSA-N	-4	3	620.194	0.335	1	0		KCAFHL
COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1[O-]	ZINC000049802447	562685699	/nfs/dbraw/zinc/68/56/99/562685699.db2.gz	GKZORGOEWQADFX-IYOGDSPFSA-N	-2	3	508.476	0.868	1	0		KCAFHL
CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1CS(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000049833338	562687715	/nfs/dbraw/zinc/68/77/15/562687715.db2.gz	IOUDPHHVDOYEMK-IIZANFQQSA-N	-2	3	728.869	0.231	1	0		KCAFHL
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCCc1ccccc1)[C@@H](C)O)C(=O)[O-]	ZINC000049881678	562691056	/nfs/dbraw/zinc/69/10/56/562691056.db2.gz	UKIJAHRPMGIIOF-KOLYYURTSA-N	-2	3	536.626	0.038	1	0	in-vivo	KCAFHL
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)[O-]	ZINC000049881680	562691045	/nfs/dbraw/zinc/69/10/45/562691045.db2.gz	QVZKLLUMEYWUMT-QAJIRISXSA-N	-2	3	591.489	0.955	1	0	in-vivo	KCAFHL
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)[O-]	ZINC000049881698	562691060	/nfs/dbraw/zinc/69/10/60/562691060.db2.gz	BVNXVJDQOOZPCM-VFFNRDDGSA-N	-2	3	572.659	0.801	1	0	in-vivo	KCAFHL
COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)OCC(=O)N(C)C(P(=O)([O-])[O-])P(=O)([O-])[O-])cn(C3CC3)c21	ZINC000049888866	562691570	/nfs/dbraw/zinc/69/15/70/562691570.db2.gz	LBUVXQBBGCBNBW-SCLBCKFNSA-N	-3	3	646.502	0.927	1	0		KCAFHL
COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)OCC(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cn(C3CC3)c21	ZINC000049898872	562692947	/nfs/dbraw/zinc/69/29/47/562692947.db2.gz	QMHRAJUBEPLFQF-YVEFUNNKSA-N	-3	3	632.475	0.584	1	0		KCAFHL
C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)C[N-]S(=O)(=O)CCc1ccccc1	ZINC000049925473	562694728	/nfs/dbraw/zinc/69/47/28/562694728.db2.gz	WGCNZGGRBVHIMY-AJSBUHFISA-N	-3	3	648.691	0.342	1	0		KCAFHL
COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1[O-]	ZINC000060247032	291664984	/nfs/dbraw/zinc/66/49/84/291664984.db2.gz	VZZORQCDLWXFQF-PUIBNRJISA-N	-2	3	510.448	0.160	1	0	biogenic,in-vitro	KCAFHL
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCc1ccc(F)c(F)c1F)[C@@H](C)O)C(=O)[O-]	ZINC000066114464	562712318	/nfs/dbraw/zinc/71/23/18/562712318.db2.gz	GNIWGABHLSLATO-PVMQWSNJSA-N	-2	3	576.569	0.065	1	0		KCAFHL
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCCc1ccc(F)c(F)c1F)[C@@H](C)O)C(=O)[O-]	ZINC000066122803	562712379	/nfs/dbraw/zinc/71/23/79/562712379.db2.gz	CLNFYZXZEPWINZ-ZTYQMOJCSA-N	-2	3	590.596	0.455	1	0		KCAFHL
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)[O-]	ZINC000066123693	562712545	/nfs/dbraw/zinc/71/25/45/562712545.db2.gz	CFXOTPMOVZBOSR-OLWWZTHPSA-N	-3	3	616.668	0.256	1	0		KCAFHL
O=c1[n-]c(=S)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000071316914	562718092	/nfs/dbraw/zinc/71/80/92/562718092.db2.gz	LUWOVOPRCPGURH-XVFCMESISA-N	-5	3	567.126	0.523	1	0		KCAFHL
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072120291	562724011	/nfs/dbraw/zinc/72/40/11/562724011.db2.gz	FCMRDIVHLZWYIZ-HJBDBDOVSA-N	-2	3	736.831	0.136	1	0		KCAFHL
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000072120292	562724039	/nfs/dbraw/zinc/72/40/39/562724039.db2.gz	FCMRDIVHLZWYIZ-BTHRYZMCSA-N	-2	3	736.831	0.136	1	0		KCAFHL
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)[O-]	ZINC000072127021	562725657	/nfs/dbraw/zinc/72/56/57/562725657.db2.gz	HZZSXRUPCNVCCP-AVRJIPIDSA-N	-3	3	635.498	0.409	1	0		KCAFHL
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])Nc3ccccc3)[C@@H](O)[C@H]2O)cc1Br	ZINC000072131678	562726753	/nfs/dbraw/zinc/72/67/53/562726753.db2.gz	BECOTGWWMSOOEA-HKUMRIAESA-N	-4	3	638.150	0.381	1	0		KCAFHL
CN1CC[C@H](c2c(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c3c([O-])cc(-c4ccccc4Cl)oc2-3)[C@H](O)C1	ZINC000084422495	562743072	/nfs/dbraw/zinc/74/30/72/562743072.db2.gz	SYNNBRRQNWDVQW-FBZHJIONSA-N	-2	3	577.970	0.870	1	0		KCAFHL
CN1CC[C@H](c2c(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c3c(=O)cc(-c4ccccc4Cl)oc32)[C@H](O)C1	ZINC000084422495	562743071	/nfs/dbraw/zinc/74/30/71/562743071.db2.gz	SYNNBRRQNWDVQW-FBZHJIONSA-N	-2	3	577.970	0.870	1	0		KCAFHL
CC1=C2C(=O)[N-]C(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)[O-])cc3)=N[C@H]2S[C@@H]1C(=O)[O-]	ZINC000084689415	562749358	/nfs/dbraw/zinc/74/93/58/562749358.db2.gz	QUSPCQXLTVYXSJ-WMZOPIPTSA-N	-3	3	542.617	0.830	1	0		KCAFHL
CC1=C2C(=O)[N-]C(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)[O-])cc3)=N[C@@H]2S[C@@H]1C(=O)[O-]	ZINC000084689417	562749364	/nfs/dbraw/zinc/74/93/64/562749364.db2.gz	QUSPCQXLTVYXSJ-FUHWJXTLSA-N	-3	3	542.617	0.830	1	0		KCAFHL
CC1=C2C(=O)[N-]C(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)[O-])cc3)=N[C@H]2S[C@H]1C(=O)[O-]	ZINC000084689418	562749355	/nfs/dbraw/zinc/74/93/55/562749355.db2.gz	QUSPCQXLTVYXSJ-AEFFLSMTSA-N	-3	3	542.617	0.830	1	0		KCAFHL
CC1=C2C(=O)[N-]C(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)[O-])cc3)=N[C@@H]2S[C@H]1C(=O)[O-]	ZINC000084689420	562749394	/nfs/dbraw/zinc/74/93/94/562749394.db2.gz	QUSPCQXLTVYXSJ-SJLPKXTDSA-N	-3	3	542.617	0.830	1	0		KCAFHL
Nn1c(CS(=O)(=O)[N-]c2ccccc2)nnc1CS(=O)(=O)c1c[n-]nc1S(=O)(=O)c1ccccc1	ZINC000084729506	562751593	/nfs/dbraw/zinc/75/15/93/562751593.db2.gz	MXTILYQOHIVBLK-UHFFFAOYSA-N	-2	3	537.605	0.464	1	0		KCAFHL
Nn1c(CS(=O)(=O)[N-]c2ccccc2)nnc1CS(=O)(=O)c1cn[n-]c1S(=O)(=O)c1ccccc1	ZINC000084729506	562751592	/nfs/dbraw/zinc/75/15/92/562751592.db2.gz	MXTILYQOHIVBLK-UHFFFAOYSA-N	-2	3	537.605	0.464	1	0		KCAFHL
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)[O-]	ZINC000084758182	562752511	/nfs/dbraw/zinc/75/25/11/562752511.db2.gz	MJFKTJNRIPLTEX-IWFBPKFRSA-N	-2	3	506.600	0.662	1	0		KCAFHL
CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c([O-])c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc1C(=O)[O-]	ZINC000085489806	560075524	/nfs/dbraw/zinc/07/55/24/560075524.db2.gz	GURYOHIDXMEDRL-ZOINAQCCSA-N	-2	3	553.517	0.591	1	0	biogenic,in-vitro	KCAFHL
COc1cc2c(c(OC)c1[O-])CC[C@]1(COC2=O)O[C@@H](Oc2ccc(C(=O)[O-])cc2OC)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085489825	560075480	/nfs/dbraw/zinc/07/54/80/560075480.db2.gz	XCJZPGYOHYDKHB-CYLYQCGMSA-N	-2	3	536.486	0.476	1	0	biogenic,in-vitro	KCAFHL
COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(=O)[O-])c4c3OCCC4)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1[O-]	ZINC000085489849	291664979	/nfs/dbraw/zinc/66/49/79/291664979.db2.gz	WMEYBMRHMDTVNQ-PKPXASJOSA-N	-2	3	536.486	0.476	1	0	biogenic,in-vitro	KCAFHL
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@@](O)([C@H](O)CC(C)C)[C@H]1O	ZINC000085504405	291659130	/nfs/dbraw/zinc/65/91/30/291659130.db2.gz	JURVDXTYAZJHAK-VEDBBBSVSA-N	-2	3	617.604	0.345	1	0	biogenic,in-vitro	KCAFHL
CC(C)c1cc2c(cc1O[C@H]1O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@](O)(CO)[C@@H]1O)occ(-c1ccc([O-])cc1)c2=O	ZINC000085504446	291652510	/nfs/dbraw/zinc/65/25/10/291652510.db2.gz	KYPOZMPMPINHCC-IHQSEMGTSA-N	-2	3	574.535	0.856	1	0	biogenic,in-vitro	KCAFHL
CC[C@H](O)[C@]1(O)[C@H](O)[C@@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)O[C@@H](COC(=O)CC(=O)[O-])[C@@H]1O	ZINC000085504461	291656171	/nfs/dbraw/zinc/65/61/71/291656171.db2.gz	ZNNPNXLDCNOFHY-ZRPVRZPTSA-N	-2	3	560.508	0.511	1	0	biogenic,in-vitro	KCAFHL
N[C@@](O)(CCC(=O)N[C@@H](CS[C@@H]1CCCCCC[C@H]2CC(Cc3ccncc3)=C[C@H]3C(=O)OC1=C32)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-]	ZINC000085507532	291679521	/nfs/dbraw/zinc/67/95/21/291679521.db2.gz	QFQXGPJRSPODOI-VETRTHCLSA-N	-2	3	660.746	0.970	1	0	biogenic,in-vitro	KCAFHL
CCC[C@@H](SC[C@H](NC(=O)CC[C@@](N)(O)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1	ZINC000085507607	565131907	/nfs/dbraw/zinc/13/19/07/565131907.db2.gz	YCPBNVASKYPZRF-ZJTYXNITSA-N	-2	3	620.681	0.189	1	0	biogenic,in-vitro	KCAFHL
CCC[C@@H](SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1	ZINC000085507618	565131749	/nfs/dbraw/zinc/13/17/49/565131749.db2.gz	LGNGTCUCYFXGEV-PUJHRNRVSA-N	-2	3	647.751	0.677	1	0	biogenic,in-vitro	KCAFHL
CNCN[C@@H](CCC(=O)N[C@@H](CS[C@@]12C[C@H](C)CC[C@H]1C[C@H]1CC=C[C@H]3C(=O)OC2=C31)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-]	ZINC000085507711	565131708	/nfs/dbraw/zinc/13/17/08/565131708.db2.gz	HENUWDLGBWLNSO-DZEFOFHPSA-N	-2	3	608.714	0.305	1	0	biogenic,in-vitro	KCAFHL
CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C(CCCO)[C@H]3C(=O)OC1=C32	ZINC000085507719	565131728	/nfs/dbraw/zinc/13/17/28/565131728.db2.gz	CQPYKRNMIPOZLL-GARXRTFHSA-N	-2	3	640.756	0.202	1	0	biogenic,in-vitro	KCAFHL
CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32	ZINC000085507755	560074389	/nfs/dbraw/zinc/07/43/89/560074389.db2.gz	QVOGHWFGCOQRFE-GENGGWCRSA-N	-2	3	582.676	0.059	1	0	biogenic,in-vitro	KCAFHL
CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32	ZINC000085507799	560074246	/nfs/dbraw/zinc/07/42/46/560074246.db2.gz	PGONBODOMSCJCG-LPEPAUGUSA-N	-2	3	566.677	0.741	1	0	biogenic,in-vitro	KCAFHL
CCC[C@@H](SC[C@H](NC(=O)CC[C@H](NCNC)C(=O)[O-])C(=O)NCC(=O)[O-])C1=C2CCC=C[C@H]2C(=O)O1	ZINC000085507810	560074226	/nfs/dbraw/zinc/07/42/26/560074226.db2.gz	HQIFDGMJSBYFSV-VSZNYVQBSA-N	-2	3	540.639	0.351	1	0	biogenic,in-vitro	KCAFHL
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(CP(=O)([O-])[O-])cc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095536558	562753969	/nfs/dbraw/zinc/75/39/69/562753969.db2.gz	MPWUVDWEMNDVHW-MGAMHGSISA-N	-3	3	756.860	0.336	1	0		KCAFHL
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(-c2n[n-]c(=S)n2C)c1	ZINC000095538434	562754786	/nfs/dbraw/zinc/75/47/86/562754786.db2.gz	GAWZASKZXBXMMH-YVYWWIFKSA-N	-2	3	837.936	0.529	1	0		KCAFHL
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](Cc1cccs1)C(=O)[O-])[C@@H](C)CC	ZINC000095548703	562759426	/nfs/dbraw/zinc/75/94/26/562759426.db2.gz	AQJCAGTVPQIUMY-ZMNQQCNFSA-N	-2	3	766.940	0.380	1	0		KCAFHL
N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000095549080	562759710	/nfs/dbraw/zinc/75/97/10/562759710.db2.gz	DYPMFOVODKWNAU-PZBSVLGOSA-N	-3	3	758.785	0.592	1	0		KCAFHL
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000095558472	562762460	/nfs/dbraw/zinc/76/24/60/562762460.db2.gz	LRVVOOPVEJSPJK-VGGFQOEISA-N	-2	3	657.769	0.503	1	0		KCAFHL
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095561994	562763555	/nfs/dbraw/zinc/76/35/55/562763555.db2.gz	MPWUVDWEMNDVHW-ZPLZDBFASA-N	-3	3	756.860	0.336	1	0		KCAFHL
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095561995	562763547	/nfs/dbraw/zinc/76/35/47/562763547.db2.gz	CDROYTRIJZNZKJ-FOIMHLRTSA-N	-3	3	738.820	0.773	1	0		KCAFHL
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000095562664	562763774	/nfs/dbraw/zinc/76/37/74/562763774.db2.gz	KIKORAQGQLBTFQ-UBYBZJPZSA-N	-2	3	728.848	0.008	1	0		KCAFHL
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000095562664	562763773	/nfs/dbraw/zinc/76/37/73/562763773.db2.gz	KIKORAQGQLBTFQ-UBYBZJPZSA-N	-2	3	728.848	0.008	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(=O)[O-]	ZINC000095589036	562774868	/nfs/dbraw/zinc/77/48/68/562774868.db2.gz	VEOREPAZMICVMX-WVDHAAHHSA-N	-2	3	503.556	0.117	1	0		KCAFHL
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(OS(=O)(=O)[O-])cc([O-])c5C(=O)[C@@H]4OS(=O)(=O)[O-])ccc3O[C@@H]2COS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-]	ZINC000095597942	562777333	/nfs/dbraw/zinc/77/73/33/562777333.db2.gz	OJZKWTJQHCDBDF-HVHOJJEHSA-N	-5	3	802.697	0.969	1	0		KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c([O-])c(c2)O[C@]1(C)CC)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000095615732	562787515	/nfs/dbraw/zinc/78/75/15/562787515.db2.gz	MHQAQGNGQPOUAO-JADCPJOBSA-N	-3	3	797.303	0.420	1	0		KCAFHL
COc1cc(-c2oc3cc([O-])c(OC)c([O-])c3c(=O)c2OC)ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000095618138	571797591	/nfs/dbraw/zinc/79/75/91/571797591.db2.gz	IXUDTZUOBGRRSD-NKUGBYDDSA-N	-3	3	536.442	0.168	1	0	endogenous,in-man	KCAFHL
COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095910094	560059152	/nfs/dbraw/zinc/05/91/52/560059152.db2.gz	HMKANFUAEGLJJW-PFKOEMKTSA-N	-2	3	504.444	0.629	1	0	biogenic,in-vitro	KCAFHL
COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1[O-]	ZINC000095910771	560058384	/nfs/dbraw/zinc/05/83/84/560058384.db2.gz	ABOCRUNJMFWRRX-GOKCNIJYSA-N	-3	3	592.506	0.914	1	0	biogenic,in-vitro	KCAFHL
COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1O	ZINC000095910771	560058382	/nfs/dbraw/zinc/05/83/82/560058382.db2.gz	ABOCRUNJMFWRRX-GOKCNIJYSA-N	-2	3	592.506	0.914	1	0	biogenic,in-vitro	KCAFHL
COc1cc(C(=O)OC[C@H]2O[C@H](Oc3ccc(C(=O)[O-])cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1[O-]	ZINC000095919329	560054514	/nfs/dbraw/zinc/05/45/14/560054514.db2.gz	VZZORQCDLWXFQF-GBHDBEGYSA-N	-2	3	510.448	0.160	1	0	biogenic,in-vitro	KCAFHL
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c([O-])c(c2)O[C@]1(C)CC)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000096904352	562798303	/nfs/dbraw/zinc/79/83/03/562798303.db2.gz	MHQAQGNGQPOUAO-MFSCQBLASA-N	-3	3	797.303	0.420	1	0		KCAFHL
COC(=O)[C@@H](N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)c1c[nH]c2ccccc21	ZINC000101482045	562810993	/nfs/dbraw/zinc/81/09/93/562810993.db2.gz	YVQVSOLFXPEAIO-WTBGCVQCSA-N	-2	3	512.387	0.072	1	0		KCAFHL
COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(Br)c(=O)[n-]c2=O)C[C@H]1O	ZINC000137650107	562831502	/nfs/dbraw/zinc/83/15/02/562831502.db2.gz	URPKEYXONVTBBA-FZKCQIBNSA-N	-2	3	548.283	0.438	1	0		KCAFHL
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)C[C@H]1O	ZINC000137650254	562831513	/nfs/dbraw/zinc/83/15/13/562831513.db2.gz	DPSXXNUNWHUVDI-MHORFTMASA-N	-2	3	526.414	0.296	1	0		KCAFHL
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(Br)c(=O)[n-]c2=O)C[C@H]1O	ZINC000137650420	562831518	/nfs/dbraw/zinc/83/15/18/562831518.db2.gz	WYDFMTIICROOBI-MHORFTMASA-N	-2	3	587.320	0.920	1	0		KCAFHL
COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(I)c(=O)[n-]c2=O)C[C@H]1O	ZINC000137650566	562831500	/nfs/dbraw/zinc/83/15/00/562831500.db2.gz	GVBRVIKSOFNBJJ-FZKCQIBNSA-N	-2	3	595.283	0.281	1	0		KCAFHL
CCNC(=O)[C@@H]([N-]S(=O)(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H]([N-]S(=O)(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1	ZINC000150522297	562843510	/nfs/dbraw/zinc/84/35/10/562843510.db2.gz	JSHJDJSZOFESCN-FXDWKFNTSA-N	-2	3	855.144	0.087	1	0		KCAFHL
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(I)c(=O)[n-]c2=O)C[C@H]1O	ZINC000161630706	562849174	/nfs/dbraw/zinc/84/91/74/562849174.db2.gz	NZQNXOYKXRFYCG-MHORFTMASA-N	-2	3	634.320	0.762	1	0		KCAFHL
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)([O-])[O-]	ZINC000169333888	562859411	/nfs/dbraw/zinc/85/94/11/562859411.db2.gz	JLRSTRPIBMWOKM-CTSOBWNQSA-N	-3	3	501.473	0.455	1	0		KCAFHL
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(Br)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000195505809	562872064	/nfs/dbraw/zinc/87/20/64/562872064.db2.gz	WYDFMTIICROOBI-XLAORIBOSA-N	-2	3	587.320	0.920	1	0		KCAFHL
O=P([O-])([O-])C(Nc1ccc(S(=O)(=O)c2ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc2)cc1)P(=O)([O-])[O-]	ZINC000299835258	562886800	/nfs/dbraw/zinc/88/68/00/562886800.db2.gz	CTTMEDJHQKKESN-UHFFFAOYSA-N	-8	3	596.277	0.621	1	0		KCAFHL
O=c1c2nc(Br)n3c2ncn1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCCCC3)[C@@H](O)[C@H]1O	ZINC000299836917	562887338	/nfs/dbraw/zinc/88/73/38/562887338.db2.gz	OSIRUNNIASPRNN-QYVSTXNMSA-N	-2	3	561.175	0.019	1	0		KCAFHL
C/C(=C\c1ccc(C2(C(F)(F)F)N=N2)cc1[O-])C(=O)NCCN[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000299863092	562893763	/nfs/dbraw/zinc/89/37/63/562893763.db2.gz	KOZITWLMOHPIKY-JZZLMMGGSA-N	-3	3	737.482	0.958	1	0		KCAFHL
Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1F	ZINC000473089069	562897394	/nfs/dbraw/zinc/89/73/94/562897394.db2.gz	KGLXBMGFSAPTQQ-RSZAZKGPSA-O	-2	3	544.545	0.061	1	0		KCAFHL
O=C([N-]S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c2nc(-c2ccccc2)nc3NC2CC2)[C@H](O)[C@@H]1O)c1ccccc1[O-]	ZINC000473090334	562897532	/nfs/dbraw/zinc/89/75/32/562897532.db2.gz	OKYMYZYKOXLATD-NWOYTWEOSA-O	-2	3	582.619	0.076	1	0		KCAFHL
CCC[C@H](NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])[C@@H](C)CC)C(=O)[O-]	ZINC000473090376	562897525	/nfs/dbraw/zinc/89/75/25/562897525.db2.gz	OOQLTRRICPBYAD-UAIMJAIFSA-N	-2	3	689.832	0.956	1	0		KCAFHL
Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1F	ZINC000473099134	562897979	/nfs/dbraw/zinc/89/79/79/562897979.db2.gz	GIHSJUXIOPUAIG-RSZAZKGPSA-N	-2	3	543.537	0.642	1	0		KCAFHL
O=C([N-]S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c2nc(-c2ccccc2)nc3NC2CC2)[C@H](O)[C@@H]1O)c1ccccc1[O-]	ZINC000473109454	562898486	/nfs/dbraw/zinc/89/84/86/562898486.db2.gz	RRWULZXWGDDLCV-NWOYTWEOSA-N	-2	3	581.611	0.657	1	0		KCAFHL
CCOC(=O)CC[NH2+][C@H](CCC(=O)N[C@@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473154830	562902294	/nfs/dbraw/zinc/90/22/94/562902294.db2.gz	MDLPSXPTLKFLQJ-CVEARBPZSA-N	-2	3	577.012	0.851	1	0		KCAFHL
CCOC(=O)CC[NH2+][C@@H](CCC(=O)N[C@@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473154831	562902314	/nfs/dbraw/zinc/90/23/14/562902314.db2.gz	MDLPSXPTLKFLQJ-HOTGVXAUSA-N	-2	3	577.012	0.851	1	0		KCAFHL
CCOC(=O)CC[NH2+][C@H](CCC(=O)N[C@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473154832	562902279	/nfs/dbraw/zinc/90/22/79/562902279.db2.gz	MDLPSXPTLKFLQJ-HZPDHXFCSA-N	-2	3	577.012	0.851	1	0		KCAFHL
CCOC(=O)CC[NH2+][C@@H](CCC(=O)N[C@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473154833	562902285	/nfs/dbraw/zinc/90/22/85/562902285.db2.gz	MDLPSXPTLKFLQJ-JKSUJKDBSA-N	-2	3	577.012	0.851	1	0		KCAFHL
CC(=O)C[NH2+][C@H](CCC(=O)N[C@@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473155068	562902317	/nfs/dbraw/zinc/90/23/17/562902317.db2.gz	OXKWQYLSWYOIGY-CABCVRRESA-N	-2	3	532.959	0.486	1	0		KCAFHL
CC(=O)C[NH2+][C@@H](CCC(=O)N[C@@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473155069	562902363	/nfs/dbraw/zinc/90/23/63/562902363.db2.gz	OXKWQYLSWYOIGY-GJZGRUSLSA-N	-2	3	532.959	0.486	1	0		KCAFHL
CC(=O)C[NH2+][C@H](CCC(=O)N[C@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473155070	562902357	/nfs/dbraw/zinc/90/23/57/562902357.db2.gz	OXKWQYLSWYOIGY-HUUCEWRRSA-N	-2	3	532.959	0.486	1	0		KCAFHL
CC(=O)C[NH2+][C@@H](CCC(=O)N[C@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000473155071	562902319	/nfs/dbraw/zinc/90/23/19/562902319.db2.gz	OXKWQYLSWYOIGY-LSDHHAIUSA-N	-2	3	532.959	0.486	1	0		KCAFHL
CCC[C@H](NC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])[C@@H](C)CC)C(=O)[O-]	ZINC000474606018	562905333	/nfs/dbraw/zinc/90/53/33/562905333.db2.gz	GZNCMJDXTIUUJQ-OYFMYTKGSA-N	-2	3	655.815	0.760	1	0		KCAFHL
CCC[C@H](NC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])[C@@H](C)CC)C(=O)[O-]	ZINC000474606026	562905337	/nfs/dbraw/zinc/90/53/37/562905337.db2.gz	GZNCMJDXTIUUJQ-PJJIPRPHSA-N	-2	3	655.815	0.760	1	0		KCAFHL
CCC[C@H](NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])[C@@H](C)CC)C(=O)[O-]	ZINC000474609256	562905530	/nfs/dbraw/zinc/90/55/30/562905530.db2.gz	OOQLTRRICPBYAD-NNPJTBSKSA-N	-2	3	689.832	0.956	1	0		KCAFHL
CCCCC(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1[O-]	ZINC000653688520	562906602	/nfs/dbraw/zinc/90/66/02/562906602.db2.gz	HKZUKLRRHTZYQY-VVKNUNBGSA-N	-2	3	551.557	0.716	1	0		KCAFHL
CCCC(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1[O-]	ZINC000653688586	562906640	/nfs/dbraw/zinc/90/66/40/562906640.db2.gz	ZPPXNELZDZLSEE-VKUNOELRSA-N	-2	3	537.530	0.326	1	0		KCAFHL
CC(C)C(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1[O-]	ZINC000653691084	562906714	/nfs/dbraw/zinc/90/67/14/562906714.db2.gz	NFAOQIPTOJFHTP-NOAAKOMESA-N	-2	3	537.530	0.182	1	0		KCAFHL
CCC(CC)C(=O)O[C@H]1[C@@H](F)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CNS(=O)(=O)[N-]C(=O)c1ccccc1[O-]	ZINC000653691086	562906686	/nfs/dbraw/zinc/90/66/86/562906686.db2.gz	NLQLCBIVOAZHGS-RPLGYBLPSA-N	-2	3	565.584	0.962	1	0		KCAFHL
CC(=O)N[C@@H](CSC(=S)[N-]CCC[C@H](C)C[N-]C(=S)SC[C@H](NC(C)=O)C(=O)[O-])C(=O)[O-]	ZINC000653760883	562911310	/nfs/dbraw/zinc/91/13/10/562911310.db2.gz	JACUIIIZDNAOTR-BPNCWPANSA-N	-4	3	526.728	0.797	1	0		KCAFHL
CC(=O)N[C@@H](CSC(=S)[N-]CCC[C@@H](C)C[N-]C(=S)SC[C@H](NC(C)=O)C(=O)[O-])C(=O)[O-]	ZINC000653760886	562911302	/nfs/dbraw/zinc/91/13/02/562911302.db2.gz	JACUIIIZDNAOTR-SWHYSGLUSA-N	-4	3	526.728	0.797	1	0		KCAFHL
CC(=O)N[C@@H](CSC(=S)[N-][C@@H]1CCCC[C@@H]1[N-]C(=S)SC[C@H](NC(C)=O)C(=O)[O-])C(=O)[O-]	ZINC000653760925	562911281	/nfs/dbraw/zinc/91/12/81/562911281.db2.gz	MLFXPKVKOBXJBH-CRWXNKLISA-N	-4	3	524.712	0.692	1	0		KCAFHL
CC(=O)N[C@@H](CSC(=S)[N-]CCCOCCOCCOCCC[N-]C(=S)SC[C@H](NC(C)=O)C(=O)[O-])C(=O)[O-]	ZINC000653760937	562911338	/nfs/dbraw/zinc/91/13/38/562911338.db2.gz	NKTRHINTUJJIHJ-ROUUACIJSA-N	-4	3	630.833	0.210	1	0		KCAFHL
O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@@](OP(=O)([O-])[O-])(c4ccccc4)OC[C@H]3O2)cc1C=CP(=O)([O-])[O-]	ZINC000653766393	562911649	/nfs/dbraw/zinc/91/16/49/562911649.db2.gz	WLHKBUHCMSLRMH-OAIWFRFLSA-N	-4	3	518.308	0.720	1	0		KCAFHL
Nc1nc(-c2ccccc2)cc2c1nnn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000653880655	562916698	/nfs/dbraw/zinc/91/66/98/562916698.db2.gz	HJTLOTPECKZRNH-ZDXOVATRSA-N	-2	3	542.530	0.092	1	0		KCAFHL
Cc1ccc(-c2cc3c(nnn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)cc1	ZINC000653880667	562916725	/nfs/dbraw/zinc/91/67/25/562916725.db2.gz	NLNHWWWOSKPBAU-UMCMBGNQSA-N	-2	3	556.557	0.400	1	0		KCAFHL
Nc1nc(-c2ccc(F)cc2)cc2c1nnn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000653880688	562916745	/nfs/dbraw/zinc/91/67/45/562916745.db2.gz	VPGBKKNQUYYONW-ZDXOVATRSA-N	-2	3	560.520	0.231	1	0		KCAFHL