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)[C@@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	ZINC000001538425	561676869	/nfs/dbraw/zinc/67/68/69/561676869.db2.gz	IMZGLRIYUYCKGL-GOSISDBHSA-N	-1	1	536.463	0.867	1	0		KCAFMM
CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)OC(C)(C)C)c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	ZINC000001538433	561676873	/nfs/dbraw/zinc/67/68/73/561676873.db2.gz	SIITZOXNLYNJJD-CQSZACIVSA-N	-1	1	502.446	0.465	1	0		KCAFMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004544280	560198529	/nfs/dbraw/zinc/19/85/29/560198529.db2.gz	ZHUJMSMQIPIPTF-RKNIQEAPSA-N	-1	1	569.659	0.226	1	0	in-vitro	KCAFMM
CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)OC(C)(C)C)c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	ZINC000013746989	561726866	/nfs/dbraw/zinc/72/68/66/561726866.db2.gz	SIITZOXNLYNJJD-AWEZNQCLSA-N	-1	1	502.446	0.465	1	0		KCAFMM
CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c([n-]c(=O)n(CC(N)=O)c2=O)c1=O)C(=O)C(F)(F)F	ZINC000013747023	561726850	/nfs/dbraw/zinc/72/68/50/561726850.db2.gz	ASHGFPOKNTWDDL-QGZVFWFLSA-N	-1	1	521.452	0.276	1	0		KCAFMM
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c([n-]c(=O)n(CC(N)=O)c2=O)c1=O)C(=O)C(F)(F)F	ZINC000013747024	561726845	/nfs/dbraw/zinc/72/68/45/561726845.db2.gz	ASHGFPOKNTWDDL-KRWDZBQOSA-N	-1	1	521.452	0.276	1	0		KCAFMM
CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c([n-]c(=O)n(N(C)C)c2=O)c1=O)C(=O)C(F)(F)F	ZINC000013747026	561726880	/nfs/dbraw/zinc/72/68/80/561726880.db2.gz	LPOONCUPJSIPJZ-QGZVFWFLSA-N	-1	1	507.469	0.988	1	0		KCAFMM
CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)cc2c([n-]c(=O)n(N(C)C)c2=O)c1=O)C(=O)C(F)(F)F	ZINC000013747028	561726992	/nfs/dbraw/zinc/72/69/92/561726992.db2.gz	LPOONCUPJSIPJZ-KRWDZBQOSA-N	-1	1	507.469	0.988	1	0		KCAFMM
CNC(=O)CC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC)C(=O)[O-]	ZINC000013779508	561728918	/nfs/dbraw/zinc/72/89/18/561728918.db2.gz	WMVFFTPYCGKWCT-PCCBWWKXSA-N	-1	1	505.616	0.094	1	0		KCAFMM
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000013835666	561734303	/nfs/dbraw/zinc/73/43/03/561734303.db2.gz	XNOCKRPGZKAOEL-OALUTQOASA-N	-1	1	516.605	0.767	1	0		KCAFMM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C(=O)NCC(=O)[O-])cc3)CC2)ccc1O	ZINC000013862650	561734894	/nfs/dbraw/zinc/73/48/94/561734894.db2.gz	LSFBOYIJGPJWMG-NRFANRHFSA-N	-1	1	506.581	0.870	1	0		KCAFMM
CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	ZINC000014278038	561739055	/nfs/dbraw/zinc/73/90/55/561739055.db2.gz	IMZGLRIYUYCKGL-SFHVURJKSA-N	-1	1	536.463	0.867	1	0		KCAFMM
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@H](O)[C@H]1O	ZINC000014811797	571724447	/nfs/dbraw/zinc/72/44/47/571724447.db2.gz	FRAUJUKWSKMNJY-CXLXCHCKSA-N	-1	1	518.427	0.076	1	0	endogenous,in-man	KCAFMM
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@H]1O	ZINC000014811799	571724375	/nfs/dbraw/zinc/72/43/75/571724375.db2.gz	FRAUJUKWSKMNJY-ZFXDIBMWSA-N	-1	1	518.427	0.076	1	0	endogenous,in-man	KCAFMM
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000014811801	571724364	/nfs/dbraw/zinc/72/43/64/571724364.db2.gz	FRAUJUKWSKMNJY-UMAORYOQSA-N	-1	1	518.427	0.076	1	0	endogenous,in-man	KCAFMM
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000026150903	561767705	/nfs/dbraw/zinc/76/77/05/561767705.db2.gz	DZACSGLWVJJFJL-CQJMVLFOSA-N	-1	1	635.722	0.001	1	0		KCAFMM
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)CN	ZINC000026162883	561768718	/nfs/dbraw/zinc/76/87/18/561768718.db2.gz	CXNFPROZKYIEPE-FWEHEUNISA-N	-1	1	649.749	0.343	1	0		KCAFMM
CCC[C@@H]1C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN)C1	ZINC000026163765	561768955	/nfs/dbraw/zinc/76/89/55/561768955.db2.gz	OGWBASUUCLOVLN-XBTMSFKCSA-N	-1	1	661.760	0.343	1	0		KCAFMM
CCC[C@H]1C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN)C1	ZINC000026163773	561768898	/nfs/dbraw/zinc/76/88/98/561768898.db2.gz	OGWBASUUCLOVLN-OZDPOCAXSA-N	-1	1	661.760	0.343	1	0		KCAFMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCCC[C@H]1O)C(=O)[O-]	ZINC000026164081	561768910	/nfs/dbraw/zinc/76/89/10/561768910.db2.gz	UBYPEAFMSXTETH-LDTXEAIHSA-N	-1	1	639.750	0.511	1	0		KCAFMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCC[C@@H]1O)C(=O)[O-]	ZINC000026165848	561769235	/nfs/dbraw/zinc/76/92/35/561769235.db2.gz	NFIKZROQWRUGJB-MEBNVULWSA-N	-1	1	625.723	0.121	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026172352	561770165	/nfs/dbraw/zinc/77/01/65/561770165.db2.gz	NTZRMRSXUCHMMO-HJOGWXRNSA-N	-1	1	583.686	0.616	1	0		KCAFMM
Cc1cc(=O)n(-c2ccc(C(=O)N3CCN(C(=O)N4C(=O)[C@H](CC5CC[NH2+]CC5)[C@H]4C(=O)[O-])CC3)cc2)[n-]1	ZINC000026284855	561779515	/nfs/dbraw/zinc/77/95/15/561779515.db2.gz	CJPMULHZDLEXLY-IRLDBZIGSA-N	-1	1	524.578	0.978	1	0		KCAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N[C@@H](C(N)=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)[O-]	ZINC000026404597	561789708	/nfs/dbraw/zinc/78/97/08/561789708.db2.gz	GZZHKYWAQZDBLN-HQQTUDOKSA-N	-1	1	655.753	0.891	1	0		KCAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N[C@H](C(N)=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)[O-]	ZINC000026404600	561789737	/nfs/dbraw/zinc/78/97/37/561789737.db2.gz	GZZHKYWAQZDBLN-KTHKBMNISA-N	-1	1	655.753	0.891	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=S)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026486031	561792451	/nfs/dbraw/zinc/79/24/51/561792451.db2.gz	AXSJKHDTKYINTI-VABKMULXSA-N	-1	1	571.700	0.638	1	0		KCAFMM
CC(C)C[C@@H](C(=O)[O-])N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000026738742	561817757	/nfs/dbraw/zinc/81/77/57/561817757.db2.gz	LBCFJXGRUYWUDH-DMDYGQEQSA-N	-1	1	608.696	0.661	1	0		KCAFMM
CC(C)C[C@@H](C(=O)[O-])N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000026741227	561818106	/nfs/dbraw/zinc/81/81/06/561818106.db2.gz	LXYOECOOPWISTL-HJOGWXRNSA-N	-1	1	569.659	0.180	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(C)C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026741959	561818318	/nfs/dbraw/zinc/81/83/18/561818318.db2.gz	OZNVPBUMAKYBLN-ZKMPZPQNSA-N	-1	1	626.736	0.368	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026741964	561818314	/nfs/dbraw/zinc/81/83/14/561818314.db2.gz	BMRNXCFZSGIXHL-OEMFJLHTSA-N	-1	1	612.709	0.026	1	0		KCAFMM
COc1ccc(C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCSC)C(=O)[O-])cc1	ZINC000026748238	561819285	/nfs/dbraw/zinc/81/92/85/561819285.db2.gz	UDSIEBLNMJYRDX-ZKMPZPQNSA-N	-1	1	626.736	0.329	1	0		KCAFMM
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000026960915	561829628	/nfs/dbraw/zinc/82/96/28/561829628.db2.gz	JVCXXLBLDDZMDG-SDHOMARFSA-N	-1	1	583.686	0.454	1	0		KCAFMM
Cc1cccc(C)c1C[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000026971503	561830470	/nfs/dbraw/zinc/83/04/70/561830470.db2.gz	CFAAVEWLIQGTCN-GVAUOCQISA-N	-1	1	583.686	0.454	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1ccccc1C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000026986442	561831972	/nfs/dbraw/zinc/83/19/72/561831972.db2.gz	GWAYXJZZVQMNOO-WBKMXMRLSA-N	-1	1	565.624	0.300	1	0		KCAFMM
Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000026990816	561832562	/nfs/dbraw/zinc/83/25/62/561832562.db2.gz	CFAAVEWLIQGTCN-SDHOMARFSA-N	-1	1	583.686	0.454	1	0		KCAFMM
O=C1C[C@H](NCc2nn[n-]n2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1	ZINC000027083536	561835604	/nfs/dbraw/zinc/83/56/04/561835604.db2.gz	GBUQWNAGAFHSPN-NYMHPOLGSA-N	-1	1	662.755	0.842	1	0		KCAFMM
CC(C)(C)[C@H](NC(=O)CCc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000027105964	561840141	/nfs/dbraw/zinc/84/01/41/561840141.db2.gz	PPHNUTLPTANUKD-SXWKCWPCSA-N	-1	1	540.621	0.662	1	0		KCAFMM
CC(C)(C)[C@H](NC(=O)Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000027105971	561840166	/nfs/dbraw/zinc/84/01/66/561840166.db2.gz	BVCQRIMNJALALQ-CNNODRBYSA-N	-1	1	526.594	0.272	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)C(=O)[O-]	ZINC000027183337	561842187	/nfs/dbraw/zinc/84/21/87/561842187.db2.gz	MLUMSZGAWGBYFW-TUFLPTIASA-N	-1	1	532.667	0.470	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)[O-]	ZINC000027299713	561848767	/nfs/dbraw/zinc/84/87/67/561848767.db2.gz	LMZKZNPWWIWFRK-XQOKKZIDSA-N	-1	1	712.845	0.118	1	0		KCAFMM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)[O-]	ZINC000027421851	561857821	/nfs/dbraw/zinc/85/78/21/561857821.db2.gz	LYCGVYPLPDYJMR-CADLLZAKSA-N	-1	1	597.713	0.862	1	0		KCAFMM
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027424225	561858122	/nfs/dbraw/zinc/85/81/22/561858122.db2.gz	CGOGXLJDRVXUNT-SYKYGTKKSA-N	-1	1	699.765	0.149	1	0		KCAFMM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027425185	561858256	/nfs/dbraw/zinc/85/82/56/561858256.db2.gz	IXAJTBDPILRVQZ-QSJIROHFSA-N	-1	1	569.659	0.226	1	0		KCAFMM
C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027425189	561858200	/nfs/dbraw/zinc/85/82/00/561858200.db2.gz	KNYSQSZJKVSNPN-YQMHAVPBSA-N	-1	1	603.676	0.423	1	0		KCAFMM
CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O	ZINC000027436118	561860062	/nfs/dbraw/zinc/86/00/62/561860062.db2.gz	XFTMEFVDXFMXNJ-MGCKMXKFSA-N	-1	1	650.737	0.291	1	0		KCAFMM
NC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027556287	561869603	/nfs/dbraw/zinc/86/96/03/561869603.db2.gz	JFCDITLSBAVWDR-PUHABZHSSA-N	-1	1	615.687	0.778	1	0		KCAFMM
NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000027556983	561869734	/nfs/dbraw/zinc/86/97/34/561869734.db2.gz	NUGMDXLERDNCRM-LJWNLINESA-N	-1	1	615.687	0.778	1	0		KCAFMM
NC(=O)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027556993	561869774	/nfs/dbraw/zinc/86/97/74/561869774.db2.gz	CYRLXVNHNUAGKL-NFGXINMFSA-N	-1	1	601.660	0.388	1	0		KCAFMM
NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027557917	561869985	/nfs/dbraw/zinc/86/99/85/561869985.db2.gz	CYRLXVNHNUAGKL-FWEHEUNISA-N	-1	1	601.660	0.388	1	0		KCAFMM
NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000027558415	561869971	/nfs/dbraw/zinc/86/99/71/561869971.db2.gz	MHVVPKVBUITOOS-XUJYPJAKSA-N	-1	1	601.660	0.388	1	0		KCAFMM
NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000027558771	561870106	/nfs/dbraw/zinc/87/01/06/561870106.db2.gz	MHVVPKVBUITOOS-FWEHEUNISA-N	-1	1	601.660	0.388	1	0		KCAFMM
NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000027559954	561870426	/nfs/dbraw/zinc/87/04/26/561870426.db2.gz	NUGMDXLERDNCRM-PUHABZHSSA-N	-1	1	615.687	0.778	1	0		KCAFMM
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000027560134	561870498	/nfs/dbraw/zinc/87/04/98/561870498.db2.gz	JFCDITLSBAVWDR-LJWNLINESA-N	-1	1	615.687	0.778	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)[O-]	ZINC000028013625	561896827	/nfs/dbraw/zinc/89/68/27/561896827.db2.gz	WEBBJPGIYDHVGY-VHFKECKOSA-N	-1	1	660.769	0.807	1	0		KCAFMM
NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H]([N-]S(=O)(=O)c2cc(Cl)sc2Cl)C(=O)[O-])=NO1	ZINC000028020169	561898194	/nfs/dbraw/zinc/89/81/94/561898194.db2.gz	CWIPHYIYKWHCMO-SCZZXKLOSA-N	-1	1	529.428	0.701	1	0		KCAFMM
NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H]([N-]S(=O)(=O)c2cc(Cl)sc2Cl)C(=O)[O-])=NO1	ZINC000028020174	561898235	/nfs/dbraw/zinc/89/82/35/561898235.db2.gz	CWIPHYIYKWHCMO-WPRPVWTQSA-N	-1	1	529.428	0.701	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)C(=O)NCCCC(=O)[O-]	ZINC000028020607	561898447	/nfs/dbraw/zinc/89/84/47/561898447.db2.gz	WEBBJPGIYDHVGY-CKRDVPRESA-N	-1	1	660.769	0.807	1	0		KCAFMM
CC(C)C[C@H]([NH2+][C@H](Cc1ccccc1)N[P@](=O)([O-])CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028224509	561907760	/nfs/dbraw/zinc/90/77/60/561907760.db2.gz	WIZUBPGHQCHUQM-VABKMULXSA-N	-1	1	563.592	0.885	1	0		KCAFMM
CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[n-]n1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1	ZINC000028359873	561916610	/nfs/dbraw/zinc/91/66/10/561916610.db2.gz	VAMMLEKHQBXQFC-MJOPATAMSA-N	-1	1	643.790	0.174	1	0		KCAFMM
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[n-]n1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1	ZINC000028359889	561916620	/nfs/dbraw/zinc/91/66/20/561916620.db2.gz	VAMMLEKHQBXQFC-IDPIVLINSA-N	-1	1	643.790	0.174	1	0		KCAFMM
CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[n-]n1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1	ZINC000028365130	561917470	/nfs/dbraw/zinc/91/74/70/561917470.db2.gz	LMWGIOSTWRBPBD-RAFNFMLWSA-N	-1	1	657.817	0.564	1	0		KCAFMM
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[n-]n1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1	ZINC000028365144	561917581	/nfs/dbraw/zinc/91/75/81/561917581.db2.gz	LMWGIOSTWRBPBD-PVLOGJAVSA-N	-1	1	657.817	0.564	1	0		KCAFMM
O=C([O-])[C@@H](CNC(=O)c1cc2cc(OCCON=C3NCCN3)ccc2[nH]1)NS(=O)(=O)c1ccccc1	ZINC000028378959	561919772	/nfs/dbraw/zinc/91/97/72/561919772.db2.gz	VEDBEIRNYPHTSG-HXUWFJFHSA-N	-1	1	530.563	0.189	1	0		KCAFMM
O=C([O-])[C@H](CNC(=O)c1cc2cc(OCCON=C3NCCN3)ccc2[nH]1)NS(=O)(=O)c1ccccc1	ZINC000028378966	561919800	/nfs/dbraw/zinc/91/98/00/561919800.db2.gz	VEDBEIRNYPHTSG-FQEVSTJZSA-N	-1	1	530.563	0.189	1	0		KCAFMM
NC(N)=NOCCOc1ccc2[nH]c(C(=O)NC[C@@H](NS(=O)(=O)c3ccccc3)C(=O)[O-])cc2c1	ZINC000028391363	561922227	/nfs/dbraw/zinc/92/22/27/561922227.db2.gz	KBBXMNQBVKMYCZ-GOSISDBHSA-N	-1	1	504.525	0.123	1	0		KCAFMM
NC(N)=NOCCOc1ccc2[nH]c(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)[O-])cc2c1	ZINC000028391369	561922223	/nfs/dbraw/zinc/92/22/23/561922223.db2.gz	KBBXMNQBVKMYCZ-SFHVURJKSA-N	-1	1	504.525	0.123	1	0		KCAFMM
CC(C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028395095	561922950	/nfs/dbraw/zinc/92/29/50/561922950.db2.gz	GXDQFFWOLWCURJ-IGRGDXOOSA-N	-1	1	581.670	0.322	1	0		KCAFMM
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCc1nn[n-]n1	ZINC000028463447	561925746	/nfs/dbraw/zinc/92/57/46/561925746.db2.gz	AMYSFGSIGMNXKX-DHXJALRNSA-N	-1	1	697.842	0.901	1	0		KCAFMM
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028711176	561951796	/nfs/dbraw/zinc/95/17/96/561951796.db2.gz	WEGGKZQIJMQCGR-RECQUVTISA-N	-1	1	565.627	0.412	1	0	in-man	KCAFMM
Cc1cc(COc2ccc(C(=O)NC[C@@]3(N4CCN(S(C)(=O)=O)CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1	ZINC000028892676	561978497	/nfs/dbraw/zinc/97/84/97/561978497.db2.gz	FMMBVZGWJZFRLY-UHFFFAOYSA-N	-1	1	594.650	0.738	1	0		KCAFMM
Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000028893362	561978502	/nfs/dbraw/zinc/97/85/02/561978502.db2.gz	MNNRFUWQCDJULI-CGIBELHQSA-N	-1	1	624.739	0.236	1	0	in-vivo	KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)[O-]	ZINC000028893367	561978521	/nfs/dbraw/zinc/97/85/21/561978521.db2.gz	VLIQMZUUPDOVAM-NWZJSZKRSA-N	-1	1	625.752	0.712	1	0	in-vivo	KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)[O-]	ZINC000028893410	561978674	/nfs/dbraw/zinc/97/86/74/561978674.db2.gz	AHRIYJIWFATUOS-BVSLBCMMSA-N	-1	1	611.725	0.324	1	0	in-vivo	KCAFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)[O-]	ZINC000028893765	561978689	/nfs/dbraw/zinc/97/86/89/561978689.db2.gz	NQZMBRNFTRPOCP-PWZKMPOXSA-N	-1	1	643.792	0.419	1	0	in-vivo	KCAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(Cl)cc(Cl)c1	ZINC000029127982	562000480	/nfs/dbraw/zinc/00/04/80/562000480.db2.gz	ZLKMYLKXFFQSEV-WBAQKLHDSA-N	-1	1	733.658	0.962	1	0		KCAFMM
CCC[C@H]1C(=O)N(CS(=O)(=O)[N-][C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OC)S(=O)(=O)N1C	ZINC000029133876	562003823	/nfs/dbraw/zinc/00/38/23/562003823.db2.gz	PPWTZTGSCWJBSK-OALUTQOASA-N	-1	1	562.667	0.689	1	0		KCAFMM
CCC[C@@H]1C(=O)N(CS(=O)(=O)[N-][C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OC)S(=O)(=O)N1C	ZINC000029133878	562003764	/nfs/dbraw/zinc/00/37/64/562003764.db2.gz	PPWTZTGSCWJBSK-RBUKOAKNSA-N	-1	1	562.667	0.689	1	0		KCAFMM
CS[C@H]1C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1	ZINC000029306466	562011704	/nfs/dbraw/zinc/01/17/04/562011704.db2.gz	OCMWWQQXGMTNQL-NZOQOVMFSA-N	-1	1	608.721	0.543	1	0		KCAFMM
CS[C@H]1C[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1	ZINC000029306486	562011707	/nfs/dbraw/zinc/01/17/07/562011707.db2.gz	OCMWWQQXGMTNQL-ITQNFCAKSA-N	-1	1	608.721	0.543	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000029335102	562014201	/nfs/dbraw/zinc/01/42/01/562014201.db2.gz	IFEJCOHXPPDCST-WBAQKLHDSA-N	-1	1	656.737	0.678	1	0		KCAFMM
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H]([N@@H+](C)CC[C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)[O-]	ZINC000029341646	562015347	/nfs/dbraw/zinc/01/53/47/562015347.db2.gz	VTBXLJXHGKDHST-YXVGTRNUSA-N	-1	1	701.224	0.457	1	0		KCAFMM
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@@H]([N@H+](C)CC[C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)[O-]	ZINC000029341646	562015346	/nfs/dbraw/zinc/01/53/46/562015346.db2.gz	VTBXLJXHGKDHST-YXVGTRNUSA-N	-1	1	701.224	0.457	1	0		KCAFMM
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H]([N@@H+](C)CC[C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)[O-]	ZINC000029341649	562015389	/nfs/dbraw/zinc/01/53/89/562015389.db2.gz	VTBXLJXHGKDHST-DUYBSANDSA-N	-1	1	701.224	0.457	1	0		KCAFMM
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H]([N@H+](C)CC[C@@H]2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)[O-]	ZINC000029341649	562015388	/nfs/dbraw/zinc/01/53/88/562015388.db2.gz	VTBXLJXHGKDHST-DUYBSANDSA-N	-1	1	701.224	0.457	1	0		KCAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029404585	562020414	/nfs/dbraw/zinc/02/04/14/562020414.db2.gz	DBVPQNAZEWIVCY-VUUZQCJOSA-N	-1	1	586.646	0.663	1	0		KCAFMM
NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])ccc1Cl	ZINC000029474371	562026247	/nfs/dbraw/zinc/02/62/47/562026247.db2.gz	CNASCDCRNFSTMP-ROUUACIJSA-N	-1	1	519.967	0.864	1	0		KCAFMM
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C[P@](=O)([O-])O)cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000029557190	562032276	/nfs/dbraw/zinc/03/22/76/562032276.db2.gz	CDROYTRIJZNZKJ-RRUDZPKISA-N	-1	1	738.820	0.773	1	0		KCAFMM
CCOC(=O)CC[C@@H](NC(=O)c1ccc(N2CCN(c3c(C)nc(N)[n-]c3=O)CC2)cc1)C(=O)OCC	ZINC000029559470	562032820	/nfs/dbraw/zinc/03/28/20/562032820.db2.gz	BSAFTIGUMOZWQS-LJQANCHMSA-N	-1	1	514.583	0.992	1	0		KCAFMM
CCOC(=O)CC[C@H](NC(=O)c1ccc(N2CCN(c3c(C)nc(N)[n-]c3=O)CC2)cc1)C(=O)OCC	ZINC000029559474	562032758	/nfs/dbraw/zinc/03/27/58/562032758.db2.gz	BSAFTIGUMOZWQS-IBGZPJMESA-N	-1	1	514.583	0.992	1	0		KCAFMM
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	560088229	/nfs/dbraw/zinc/08/82/29/560088229.db2.gz	DDGCBCUITQFEFG-ZTHZTRLZSA-N	-1	1	504.444	0.629	1	0	biogenic,in-vitro	KCAFMM
CC(C)C[C@H]([NH2+][C@H](Cc1ccccc1)N[P@](=O)([O-])CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000036153391	562048379	/nfs/dbraw/zinc/04/83/79/562048379.db2.gz	WIZUBPGHQCHUQM-VJBWXMMDSA-N	-1	1	563.592	0.885	1	0		KCAFMM
CNC(=O)Cn1c(=O)[n-]c2c(cc(-c3ccccc3)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2=O)c1=O	ZINC000036241797	562052026	/nfs/dbraw/zinc/05/20/26/562052026.db2.gz	LLDJIMYZESJKOB-SFHVURJKSA-N	-1	1	535.479	0.537	1	0		KCAFMM
CNC(=O)Cn1c(=O)[n-]c2c(cc(-c3ccccc3)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c2=O)c1=O	ZINC000036241799	562051980	/nfs/dbraw/zinc/05/19/80/562051980.db2.gz	LLDJIMYZESJKOB-GOSISDBHSA-N	-1	1	535.479	0.537	1	0		KCAFMM
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000036288936	562054796	/nfs/dbraw/zinc/05/47/96/562054796.db2.gz	XNOCKRPGZKAOEL-RBUKOAKNSA-N	-1	1	516.605	0.767	1	0		KCAFMM
Nc1nc(=O)c(CCC[C@@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)[O-])cc2)c(N)[nH]1	ZINC000036348452	581100403	/nfs/dbraw/zinc/10/04/03/581100403.db2.gz	CDNACINBIMZJRK-OCCSQVGLSA-N	-1	1	551.486	0.501	1	0		KCAFMM
Nc1nc(=O)c(CCC[C@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)[O-])cc2)c(N)[nH]1	ZINC000036348455	581100331	/nfs/dbraw/zinc/10/03/31/581100331.db2.gz	CDNACINBIMZJRK-JSGCOSHPSA-N	-1	1	551.486	0.501	1	0		KCAFMM
Nc1nc(=O)c(CCC[C@@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@H](CCc3nn[nH]n3)C(=O)[O-])cc2)c(N)[nH]1	ZINC000036348460	581100440	/nfs/dbraw/zinc/10/04/40/581100440.db2.gz	CDNACINBIMZJRK-TZMCWYRMSA-N	-1	1	551.486	0.913	1	0		KCAFMM
Nc1nc(=O)c(CCC[C@H](C(=O)C(F)(F)F)c2ccc(C(=O)N[C@H](CCc3nn[nH]n3)C(=O)[O-])cc2)c(N)[nH]1	ZINC000036348463	581100394	/nfs/dbraw/zinc/10/03/94/581100394.db2.gz	CDNACINBIMZJRK-GXTWGEPZSA-N	-1	1	551.486	0.913	1	0		KCAFMM
COc1cc(-c2cc(=O)c3c([O-])c(OC)c(OC)cc3o2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000040918877	562084367	/nfs/dbraw/zinc/08/43/67/562084367.db2.gz	DESCMBTYIJAXJU-NZXWXYQFSA-N	-1	1	506.460	0.370	1	0		KCAFMM
COc1cc(-c2cc(=O)c3c([O-])c(OC)c(OC)cc3o2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000040918878	562084379	/nfs/dbraw/zinc/08/43/79/562084379.db2.gz	DESCMBTYIJAXJU-TVRGYRPLSA-N	-1	1	506.460	0.370	1	0		KCAFMM
Nc1ccccc1NC(=O)CCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000043075360	562645693	/nfs/dbraw/zinc/64/56/93/562645693.db2.gz	OCLWHCVAYCNVIM-UNMCSNQZSA-N	-1	1	540.621	0.530	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000043322797	562647730	/nfs/dbraw/zinc/64/77/30/562647730.db2.gz	DVPGQEVKASAHJR-IMNFJDCFSA-N	-1	1	575.707	0.954	1	0		KCAFMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@](C)(N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000043322907	562647779	/nfs/dbraw/zinc/64/77/79/562647779.db2.gz	XJNGLSQNXUBRAW-UBZUJJLXSA-N	-1	1	583.686	0.616	1	0		KCAFMM
CC(C)C[C@@H](NC(=O)[C@](C)(Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000043323034	562647758	/nfs/dbraw/zinc/64/77/58/562647758.db2.gz	PZNPIEFEJLYPPE-IKJCZOKZSA-N	-1	1	583.686	0.616	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000043323052	562647770	/nfs/dbraw/zinc/64/77/70/562647770.db2.gz	LZRXUXMLHZLYGZ-VJBWXMMDSA-N	-1	1	539.633	0.132	1	0		KCAFMM
CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)c1nn[n-]n1	ZINC000044351500	562654695	/nfs/dbraw/zinc/65/46/95/562654695.db2.gz	WUCFIAYRDJBUNU-XUBKROCYSA-N	-1	1	573.699	0.433	1	0		KCAFMM
CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)c1nn[n-]n1	ZINC000044351502	562654674	/nfs/dbraw/zinc/65/46/74/562654674.db2.gz	WUCFIAYRDJBUNU-RKCSFXCNSA-N	-1	1	573.699	0.433	1	0		KCAFMM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)[C@@H](O)[C@H]1O	ZINC000048222130	562662883	/nfs/dbraw/zinc/66/28/83/562662883.db2.gz	QAPBFSPWHZVWSZ-WGQQHEPDSA-N	-1	1	526.531	0.686	1	0		KCAFMM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1	ZINC000049033290	562663406	/nfs/dbraw/zinc/66/34/06/562663406.db2.gz	IYLYFZAEXQOESU-SFTDATJTSA-N	-1	1	509.519	0.881	1	0		KCAFMM
CCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000049600167	562665043	/nfs/dbraw/zinc/66/50/43/562665043.db2.gz	VODRUMBANWMYET-OTJWULCMSA-N	-1	1	678.787	0.457	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000049605929	562666457	/nfs/dbraw/zinc/66/64/57/562666457.db2.gz	FSSYFQWXLRMUIK-WQOITCGXSA-N	-1	1	692.814	0.703	1	0		KCAFMM
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000049615483	562666649	/nfs/dbraw/zinc/66/66/49/562666649.db2.gz	NBVNWULFQHYLQB-ZYDWWTBCSA-N	-1	1	678.787	0.313	1	0		KCAFMM
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000049650186	562668046	/nfs/dbraw/zinc/66/80/46/562668046.db2.gz	DOKKHCGRRVBLRC-VJHPNSTISA-N	-1	1	692.814	0.655	1	0		KCAFMM
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC(=O)[O-])CC1)C(C)C)C(=O)c1nc2ccccc2o1	ZINC000049757287	562675857	/nfs/dbraw/zinc/67/58/57/562675857.db2.gz	VOBNDVZWACLUFY-MZBJOSPHSA-N	-1	1	598.701	0.985	1	0		KCAFMM
CC(=O)OC[C@H]1O[C@@H](n2cc(C(c3c([O-])cc(C)oc3=O)c3c(O)cc(C)oc3=O)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O	ZINC000049757440	562675979	/nfs/dbraw/zinc/67/59/79/562675979.db2.gz	QXMRAKIYPLEHEI-IPMKNSEASA-N	-1	1	574.495	0.434	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-]	ZINC000049841519	562688440	/nfs/dbraw/zinc/68/84/40/562688440.db2.gz	CWOIIRRASFTQMW-RSYUGDCRSA-N	-1	1	656.876	0.230	1	0		KCAFMM
COc1ccc(-c2cc(=O)c3c([O-])c(OC)c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	ZINC000049888671	562691382	/nfs/dbraw/zinc/69/13/82/562691382.db2.gz	FHBWUJAADRENKL-SDPBRJMTSA-N	-1	1	518.471	0.932	1	0		KCAFMM
CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000053313982	562697673	/nfs/dbraw/zinc/69/76/73/562697673.db2.gz	WQLXJYHQHWSRFL-MLCQCVOFSA-N	-1	1	555.632	0.109	1	0		KCAFMM
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[n-]n1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1	ZINC000058648480	562701235	/nfs/dbraw/zinc/70/12/35/562701235.db2.gz	LMWGIOSTWRBPBD-JEVLVCHHSA-N	-1	1	657.817	0.564	1	0		KCAFMM
COc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c([O-])c3c2=O)cc1OC	ZINC000059729136	562702211	/nfs/dbraw/zinc/70/22/11/562702211.db2.gz	AMUAOTIJXYEFIP-VIUVDTKASA-N	-1	1	536.486	0.379	1	0	biogenic,in-vitro	KCAFMM
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000060050446	562702508	/nfs/dbraw/zinc/70/25/08/562702508.db2.gz	FGQVFEKPNYGHEX-VUBDRERZSA-N	-1	1	575.711	0.408	1	0		KCAFMM
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c([O-])c1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000064512581	562706280	/nfs/dbraw/zinc/70/62/80/562706280.db2.gz	JIFPVGMUAPCSFJ-NZXWXYQFSA-N	-1	1	504.444	0.629	1	0		KCAFMM
CN1CCN(c2cc(N3CCN(C)CC3)cn3c(=O)c([O-])c(C(=O)NCc4ccc(F)cc4)nc23)S1(=O)=O	ZINC000064539608	562707580	/nfs/dbraw/zinc/70/75/80/562707580.db2.gz	ZKLKIRWIJMFPIV-UHFFFAOYSA-N	-1	1	545.597	0.218	1	0		KCAFMM
CN(c1cc(N2CCN(C)CC2)cn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc12)S(C)(=O)=O	ZINC000064548665	562707885	/nfs/dbraw/zinc/70/78/85/562707885.db2.gz	FLMLEWUAXFBLHA-UHFFFAOYSA-N	-1	1	518.571	0.617	1	0		KCAFMM
COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)c(O)c4)cc(=O)c3c([O-])c2OC)[C@H](O)[C@H](O)[C@@H]1O	ZINC000070450969	560049039	/nfs/dbraw/zinc/04/90/39/560049039.db2.gz	CGRKOHJHBPHFIQ-FFVWILKPSA-N	-1	1	520.443	0.248	1	0	biogenic,in-vitro	KCAFMM
COc1cc([O-])c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(CO)no1)CSC2	ZINC000071319155	562718732	/nfs/dbraw/zinc/71/87/32/562718732.db2.gz	PJJZETNTHJYHCW-VIFPVBQESA-N	-1	1	531.341	0.416	1	0		KCAFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(N(C)C(=O)n3cc(F)c(=O)[n-]c3=O)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000072112103	562722025	/nfs/dbraw/zinc/72/20/25/562722025.db2.gz	HOQGOICFCYWHEN-CDVBAKLBSA-N	-1	1	569.470	0.649	1	0		KCAFMM
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[N@H+](CC(=O)[O-])CC1)CC2	ZINC000072132850	562726974	/nfs/dbraw/zinc/72/69/74/562726974.db2.gz	UNLZLSUQWXJCQM-SANMLTNESA-N	-1	1	743.811	0.327	1	0		KCAFMM
CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[n-]c(=O)c2nn1CCN1CCOCC1	ZINC000073198134	562735576	/nfs/dbraw/zinc/73/55/76/562735576.db2.gz	BRDGNWHBTPYKFM-UHFFFAOYSA-N	-1	1	604.734	0.840	1	0		KCAFMM
CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccccc1	ZINC000073224079	562736587	/nfs/dbraw/zinc/73/65/87/562736587.db2.gz	HFWBRFLREUPEBQ-VABKMULXSA-N	-1	1	583.738	0.990	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)NC(C)(C)Cc1ccccc1	ZINC000073386539	562738525	/nfs/dbraw/zinc/73/85/25/562738525.db2.gz	KHCXEDIOWJMYAO-UFYCRDLUSA-N	-1	1	543.673	0.066	1	0		KCAFMM
NC(=[NH2+])Nc1ccc(C[C@H](N)C(=O)NCC(=O)[C@@H](CC(=O)[O-])c2ncc(NC(=O)C(F)(F)F)o2)cc1	ZINC000073402650	562738605	/nfs/dbraw/zinc/73/86/05/562738605.db2.gz	YDIZJLWUURRPFM-NEPJUHHUSA-N	-1	1	513.433	0.294	1	0		KCAFMM
NC(=[NH2+])Nc1ccc(C[C@@H](N)C(=O)NCC(=O)[C@@H](CC(=O)[O-])c2ncc(NC(=O)C(F)(F)F)o2)cc1	ZINC000073402654	562738626	/nfs/dbraw/zinc/73/86/26/562738626.db2.gz	YDIZJLWUURRPFM-VXGBXAGGSA-N	-1	1	513.433	0.294	1	0		KCAFMM
C[N@H+]1CC[C@H](c2c([O-])cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c3c(=O)cc(-c4ccccc4Cl)oc32)[C@H](O)C1	ZINC000084428479	562743038	/nfs/dbraw/zinc/74/30/38/562743038.db2.gz	UHXNBWBWHRRRLQ-FBZHJIONSA-N	-1	1	577.970	0.870	1	0		KCAFMM
C[N@@H+]1CC[C@H](c2c([O-])cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c3c(=O)cc(-c4ccccc4Cl)oc32)[C@H](O)C1	ZINC000084428479	562743037	/nfs/dbraw/zinc/74/30/37/562743037.db2.gz	UHXNBWBWHRRRLQ-FBZHJIONSA-N	-1	1	577.970	0.870	1	0		KCAFMM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(CSc4n[nH]c(C(C)(C)C)n4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O	ZINC000084603977	562744258	/nfs/dbraw/zinc/74/42/58/562744258.db2.gz	GDMCHZGDBQQAGI-DHOBGXEXSA-N	-1	1	671.680	0.441	1	0		KCAFMM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(CSc4nc(C(C)(C)C)n[nH]4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O	ZINC000084603977	562744257	/nfs/dbraw/zinc/74/42/57/562744257.db2.gz	GDMCHZGDBQQAGI-DHOBGXEXSA-N	-1	1	671.680	0.441	1	0		KCAFMM
Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)NCC(=O)[O-]	ZINC000084615402	562744493	/nfs/dbraw/zinc/74/44/93/562744493.db2.gz	WZFUDBWXCSNZLO-UHFFFAOYSA-N	-1	1	516.599	0.442	1	0		KCAFMM
Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NCC(=O)[O-]	ZINC000084615404	562744482	/nfs/dbraw/zinc/74/44/82/562744482.db2.gz	FQOUWLBNFDQPCQ-UHFFFAOYSA-N	-1	1	736.864	0.525	1	0		KCAFMM
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000084687707	562748984	/nfs/dbraw/zinc/74/89/84/562748984.db2.gz	NBVNWULFQHYLQB-MKUBVAFBSA-N	-1	1	678.787	0.313	1	0		KCAFMM
Nn1c(CS(=O)(=O)Nc2ccccc2)nnc1CS(=O)(=O)c1c[n-]nc1S(=O)(=O)c1ccccc1	ZINC000084729506	562751591	/nfs/dbraw/zinc/75/15/91/562751591.db2.gz	MXTILYQOHIVBLK-UHFFFAOYSA-N	-1	1	537.605	0.464	1	0		KCAFMM
COc1cc(-c2cc(=O)c3c([O-])c(OC)c(OC)cc3o2)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085490884	560075294	/nfs/dbraw/zinc/07/52/94/560075294.db2.gz	DESCMBTYIJAXJU-OPFYKBPPSA-N	-1	1	506.460	0.370	1	0	biogenic,in-vitro	KCAFMM
COc1ccc2oc(-c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(OC)c3)c(OC)c(=O)c2c1[O-]	ZINC000085492135	560075244	/nfs/dbraw/zinc/07/52/44/560075244.db2.gz	UOMGQSMGUAHMST-AQADRKRXSA-N	-1	1	506.460	0.370	1	0	biogenic,in-vitro	KCAFMM
COc1ccc2oc(-c3ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(OC)c3)c(OC)c([O-])c-2c1=O	ZINC000085492135	560075243	/nfs/dbraw/zinc/07/52/43/560075243.db2.gz	UOMGQSMGUAHMST-AQADRKRXSA-N	-1	1	506.460	0.370	1	0	biogenic,in-vitro	KCAFMM
C[NH2+]CCOc1ccc(-c2cc(=O)c3c([O-])c(OC)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1	ZINC000085506509	291658024	/nfs/dbraw/zinc/65/80/24/291658024.db2.gz	OANXUGIFHUBLDU-XFJPYLJTSA-N	-1	1	533.486	0.043	1	0	biogenic,in-vitro	KCAFMM
CCC[C@@H](SC[C@H](NC(=O)CC[C@H](NC[NH2+]C)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1	ZINC000085507618	565131739	/nfs/dbraw/zinc/13/17/39/565131739.db2.gz	LGNGTCUCYFXGEV-PUJHRNRVSA-N	-1	1	647.751	0.677	1	0	biogenic,in-vitro	KCAFMM
C[NH2+]CN[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	565131700	/nfs/dbraw/zinc/13/17/00/565131700.db2.gz	HENUWDLGBWLNSO-DZEFOFHPSA-N	-1	1	608.714	0.305	1	0	biogenic,in-vitro	KCAFMM
CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NC[NH2+]C)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	565131721	/nfs/dbraw/zinc/13/17/21/565131721.db2.gz	CQPYKRNMIPOZLL-GARXRTFHSA-N	-1	1	640.756	0.202	1	0	biogenic,in-vitro	KCAFMM
CCC[C@]1(SC[C@H](NC(=O)CC[C@H](NC[NH2+]C)C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32	ZINC000085507799	560074243	/nfs/dbraw/zinc/07/42/43/560074243.db2.gz	PGONBODOMSCJCG-LPEPAUGUSA-N	-1	1	566.677	0.741	1	0	biogenic,in-vitro	KCAFMM
CCC[C@@H](SC[C@H](NC(=O)CC[C@H](NC[NH2+]C)C(=O)[O-])C(=O)NCC(=O)[O-])C1=C2CCC=C[C@H]2C(=O)O1	ZINC000085507810	560074223	/nfs/dbraw/zinc/07/42/23/560074223.db2.gz	HQIFDGMJSBYFSV-VSZNYVQBSA-N	-1	1	540.639	0.351	1	0	biogenic,in-vitro	KCAFMM
COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1	ZINC000085588504	571783843	/nfs/dbraw/zinc/78/38/43/571783843.db2.gz	VRCBYTZZZFFKEN-PIOWIHJBSA-N	-1	1	532.454	0.379	1	0	endogenous,in-man	KCAFMM
COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1	ZINC000085588510	571783777	/nfs/dbraw/zinc/78/37/77/571783777.db2.gz	VRCBYTZZZFFKEN-VUSSFZIGSA-N	-1	1	532.454	0.379	1	0	endogenous,in-man	KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000095536499	562753873	/nfs/dbraw/zinc/75/38/73/562753873.db2.gz	KYHOXCUFGLJBMQ-FDQXRINNSA-N	-1	1	756.898	0.275	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C	ZINC000095536514	562753919	/nfs/dbraw/zinc/75/39/19/562753919.db2.gz	NIANGYNZCVNZKY-ATVRVZFISA-N	-1	1	756.898	0.275	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C[P@](=O)([O-])O)cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095536558	562753968	/nfs/dbraw/zinc/75/39/68/562753968.db2.gz	MPWUVDWEMNDVHW-MGAMHGSISA-N	-1	1	756.860	0.336	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000095541780	562756352	/nfs/dbraw/zinc/75/63/52/562756352.db2.gz	KMHFXKHILBUIDS-ZBPMZDOWSA-N	-1	1	776.888	0.288	1	0		KCAFMM
CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000095543159	562757103	/nfs/dbraw/zinc/75/71/03/562757103.db2.gz	JRLZOSJEGCSPDI-CKGIDNKHSA-N	-1	1	818.032	0.441	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000095546901	562758565	/nfs/dbraw/zinc/75/85/65/562758565.db2.gz	NWJQONJUCQTIOU-ANADJXLMSA-N	-1	1	770.848	0.332	1	0		KCAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000095548212	562759162	/nfs/dbraw/zinc/75/91/62/562759162.db2.gz	IFIKNQQQCVILSJ-WSLLFAHXSA-N	-1	1	820.949	0.163	1	0		KCAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000095548642	562759367	/nfs/dbraw/zinc/75/93/67/562759367.db2.gz	IFIKNQQQCVILSJ-VVKPWJFGSA-N	-1	1	820.949	0.163	1	0		KCAFMM
NS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1	ZINC000095554389	562761226	/nfs/dbraw/zinc/76/12/26/562761226.db2.gz	RZWANGNIPXNRBN-UHFFFAOYSA-N	-1	1	553.644	0.723	1	0		KCAFMM
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]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000095558472	562762456	/nfs/dbraw/zinc/76/24/56/562762456.db2.gz	LRVVOOPVEJSPJK-VGGFQOEISA-N	-1	1	657.769	0.503	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095561994	562763554	/nfs/dbraw/zinc/76/35/54/562763554.db2.gz	MPWUVDWEMNDVHW-ZPLZDBFASA-N	-1	1	756.860	0.336	1	0		KCAFMM
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095561995	562763546	/nfs/dbraw/zinc/76/35/46/562763546.db2.gz	CDROYTRIJZNZKJ-FOIMHLRTSA-N	-1	1	738.820	0.773	1	0		KCAFMM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O	ZINC000095562168	562763600	/nfs/dbraw/zinc/76/36/00/562763600.db2.gz	GBXXQTMJWKZZLA-GWQUKZCTSA-N	-1	1	701.866	0.257	1	0		KCAFMM
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]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000095562664	562763772	/nfs/dbraw/zinc/76/37/72/562763772.db2.gz	KIKORAQGQLBTFQ-UBYBZJPZSA-N	-1	1	728.848	0.008	1	0		KCAFMM
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](Cc1ccccc1)NC(C)=O)C(=O)N[C@H]1CCCCNC1=O	ZINC000095563671	562764010	/nfs/dbraw/zinc/76/40/10/562764010.db2.gz	IWFLVMKSFVNVFK-GGJLSIIISA-N	-1	1	809.966	0.381	1	0		KCAFMM
CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2[O-])[C@@H](C)OC1=O	ZINC000095581126	562772091	/nfs/dbraw/zinc/77/20/91/562772091.db2.gz	ZCNHOXIPSWXQHI-PMWBZGJESA-N	-1	1	528.562	0.518	1	0	in-vitro	KCAFMM
CC(C)[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2[O-])[C@@H](C)OC1=O	ZINC000095582958	562772783	/nfs/dbraw/zinc/77/27/83/562772783.db2.gz	ZCNHOXIPSWXQHI-HUSDOTLYSA-N	-1	1	528.562	0.518	1	0		KCAFMM
CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000095607088	562782614	/nfs/dbraw/zinc/78/26/14/562782614.db2.gz	JRLZOSJEGCSPDI-WOVUZPOESA-N	-1	1	818.032	0.441	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(OC(F)(F)F)c1	ZINC000095608096	562783362	/nfs/dbraw/zinc/78/33/62/562783362.db2.gz	WOXJXHWLLGQBBZ-WBAQKLHDSA-N	-1	1	748.764	0.554	1	0		KCAFMM
CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000095608234	562783431	/nfs/dbraw/zinc/78/34/31/562783431.db2.gz	JRLZOSJEGCSPDI-ZSYXOIPQSA-N	-1	1	818.032	0.441	1	0		KCAFMM
CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CC(=O)[O-])C(N)=O	ZINC000095608279	562783425	/nfs/dbraw/zinc/78/34/25/562783425.db2.gz	JRLZOSJEGCSPDI-MYEXFQPZSA-N	-1	1	818.032	0.441	1	0		KCAFMM
CSCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000095608323	562783493	/nfs/dbraw/zinc/78/34/93/562783493.db2.gz	JRLZOSJEGCSPDI-CJKOIZGMSA-N	-1	1	818.032	0.441	1	0		KCAFMM
CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000095608481	562783565	/nfs/dbraw/zinc/78/35/65/562783565.db2.gz	JRLZOSJEGCSPDI-YYPWWLTISA-N	-1	1	818.032	0.441	1	0		KCAFMM
CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000095609686	562783949	/nfs/dbraw/zinc/78/39/49/562783949.db2.gz	LCGRSLFZYGRZGX-NXPABNOZSA-N	-1	1	777.942	0.007	1	0		KCAFMM
CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000095609687	562783943	/nfs/dbraw/zinc/78/39/43/562783943.db2.gz	LCGRSLFZYGRZGX-ZSGYJWGQSA-N	-1	1	777.942	0.007	1	0		KCAFMM
CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000095609688	562783929	/nfs/dbraw/zinc/78/39/29/562783929.db2.gz	LCGRSLFZYGRZGX-YBYHVSLFSA-N	-1	1	777.942	0.007	1	0		KCAFMM
CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000095609689	562783925	/nfs/dbraw/zinc/78/39/25/562783925.db2.gz	LCGRSLFZYGRZGX-VQKSECAYSA-N	-1	1	777.942	0.007	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000095609851	562784019	/nfs/dbraw/zinc/78/40/19/562784019.db2.gz	KYHOXCUFGLJBMQ-ATVRVZFISA-N	-1	1	756.898	0.275	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095609888	562784056	/nfs/dbraw/zinc/78/40/56/562784056.db2.gz	ISKBSAQBQQTPIS-CPHHOOCTSA-N	-1	1	758.832	0.129	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(C(=O)[O-])C2CC3CC(C2)CC1C3	ZINC000095612798	562785830	/nfs/dbraw/zinc/78/58/30/562785830.db2.gz	WYNFDOZWHQUKQZ-LEDOEKNISA-N	-1	1	750.919	0.856	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000095613150	562786129	/nfs/dbraw/zinc/78/61/29/562786129.db2.gz	OWFYOLLPJDLKHU-YYGRSCHNSA-N	-1	1	800.980	0.140	1	0		KCAFMM
CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCc1nn[n-]n1	ZINC000095614709	562786832	/nfs/dbraw/zinc/78/68/32/562786832.db2.gz	VEVRCEJMTMEQNW-FGFSJTSRSA-N	-1	1	802.894	0.220	1	0		KCAFMM
CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCc1nn[n-]n1	ZINC000095614710	562786842	/nfs/dbraw/zinc/78/68/42/562786842.db2.gz	VEVRCEJMTMEQNW-SWGGNGTRSA-N	-1	1	802.894	0.220	1	0		KCAFMM
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC(C)=O)[C@H](Oc3ccc(O)cc3[C@@H]3CC(=O)c4c(O)cc([O-])cc4O3)O[C@@H](C)[C@@H]2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O	ZINC000095615722	562787511	/nfs/dbraw/zinc/78/75/11/562787511.db2.gz	YNGNCNPVDQBKOU-SSFHTVQYSA-N	-1	1	764.686	0.824	1	0		KCAFMM
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	571797588	/nfs/dbraw/zinc/79/75/88/571797588.db2.gz	IXUDTZUOBGRRSD-NKUGBYDDSA-N	-1	1	536.442	0.168	1	0	endogenous,in-man	KCAFMM
COc1cc([O-])c2c(=O)c(-c3cc(OC)c(OC)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c3)coc2c1	ZINC000095919338	560054508	/nfs/dbraw/zinc/05/45/08/560054508.db2.gz	MMPUBKJEHCUWON-VPMVORNJSA-N	-1	1	506.460	0.370	1	0	biogenic,in-vitro	KCAFMM
COc1cc([O-])c2c(c1)oc(-c1ccc(O)c(OC)c1)c(O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@H]1O)c2=O	ZINC000095919379	560054577	/nfs/dbraw/zinc/05/45/77/560054577.db2.gz	WKUPABLMUDSFFT-FMGXUEPESA-N	-1	1	534.470	0.638	1	0	biogenic,in-vitro	KCAFMM
CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[n-]n1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1	ZINC000096904188	562798128	/nfs/dbraw/zinc/79/81/28/562798128.db2.gz	VAMMLEKHQBXQFC-POTHZZIJSA-N	-1	1	643.790	0.174	1	0		KCAFMM
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[n-]n1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1	ZINC000096904189	562798166	/nfs/dbraw/zinc/79/81/66/562798166.db2.gz	VAMMLEKHQBXQFC-SSARXRJASA-N	-1	1	643.790	0.174	1	0		KCAFMM
CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[n-]n1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1	ZINC000096904190	562798146	/nfs/dbraw/zinc/79/81/46/562798146.db2.gz	LMWGIOSTWRBPBD-PWCZDANBSA-N	-1	1	657.817	0.564	1	0		KCAFMM
CC(C)[C@H](NC(=O)[C@](C)(Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000096904232	562798227	/nfs/dbraw/zinc/79/82/27/562798227.db2.gz	HOUUABAGPXSOKQ-SALYWHKHSA-N	-1	1	569.659	0.226	1	0		KCAFMM
CC(C)C[C@@H](C(=O)[O-])n1cc([C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)nn1	ZINC000096929821	562803150	/nfs/dbraw/zinc/80/31/50/562803150.db2.gz	BGVPEVBAWYDRJD-LSQMVHIFSA-N	-1	1	579.658	0.858	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1cc(CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)nn1)C(=O)[O-]	ZINC000096934384	562803832	/nfs/dbraw/zinc/80/38/32/562803832.db2.gz	OFKQNSPPTICVGO-SDHOMARFSA-N	-1	1	579.658	0.685	1	0		KCAFMM
Nc1c(=O)c(=O)c1N1CCc2ccc(CNC(=O)c3nc(=O)c4c([n-]3)sc3c4CCS(=O)(=O)C3)cc2C1	ZINC000100416718	562806962	/nfs/dbraw/zinc/80/69/62/562806962.db2.gz	QHDIXGPUTSAIJX-UHFFFAOYSA-N	-1	1	539.595	0.126	1	0	in-vitro	KCAFMM
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1	ZINC000100773931	571818933	/nfs/dbraw/zinc/81/89/33/571818933.db2.gz	VRCBYTZZZFFKEN-NKPUZQDRSA-N	-1	1	532.454	0.379	1	0	endogenous,in-man	KCAFMM
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1	ZINC000100773936	571818883	/nfs/dbraw/zinc/81/88/83/571818883.db2.gz	VRCBYTZZZFFKEN-GCDAFWFQSA-N	-1	1	532.454	0.379	1	0	endogenous,in-man	KCAFMM
COC(=O)CC(=O)OC[C@@H]1O[C@@H](Oc2cc([O-])c3c(c2)occ(-c2ccc(OC)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100773938	571818847	/nfs/dbraw/zinc/81/88/47/571818847.db2.gz	QYBKKYHYZHUTOL-DXHIOLLYSA-N	-1	1	546.481	0.467	1	0	endogenous,in-man	KCAFMM
COC(=O)CC(=O)OC[C@@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(OC)cc4)coc-3c2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100773938	571818844	/nfs/dbraw/zinc/81/88/44/571818844.db2.gz	QYBKKYHYZHUTOL-DXHIOLLYSA-N	-1	1	546.481	0.467	1	0	endogenous,in-man	KCAFMM
COC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)occ(-c2ccc(OC)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100773941	571818952	/nfs/dbraw/zinc/81/89/52/571818952.db2.gz	QYBKKYHYZHUTOL-CUWBUZBVSA-N	-1	1	546.481	0.467	1	0	endogenous,in-man	KCAFMM
COC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(OC)cc4)coc-3c2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100773941	571818950	/nfs/dbraw/zinc/81/89/50/571818950.db2.gz	QYBKKYHYZHUTOL-CUWBUZBVSA-N	-1	1	546.481	0.467	1	0	endogenous,in-man	KCAFMM
COC(=O)CC(=O)OC[C@@H]1O[C@H](Oc2cc([O-])c3c(c2)occ(-c2ccc(OC)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100773944	571818905	/nfs/dbraw/zinc/81/89/05/571818905.db2.gz	QYBKKYHYZHUTOL-HHIKBFIBSA-N	-1	1	546.481	0.467	1	0	endogenous,in-man	KCAFMM
COC(=O)CC(=O)OC[C@@H]1O[C@H](Oc2cc(=O)c3c([O-])c(-c4ccc(OC)cc4)coc-3c2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100773944	571818902	/nfs/dbraw/zinc/81/89/02/571818902.db2.gz	QYBKKYHYZHUTOL-HHIKBFIBSA-N	-1	1	546.481	0.467	1	0	endogenous,in-man	KCAFMM
COC(=O)CC(=O)OC[C@H]1O[C@H](Oc2cc([O-])c3c(c2)occ(-c2ccc(OC)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100773946	571818978	/nfs/dbraw/zinc/81/89/78/571818978.db2.gz	QYBKKYHYZHUTOL-JXDGIWJSSA-N	-1	1	546.481	0.467	1	0	endogenous,in-man	KCAFMM
COC(=O)CC(=O)OC[C@H]1O[C@H](Oc2cc(=O)c3c([O-])c(-c4ccc(OC)cc4)coc-3c2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100773946	571818975	/nfs/dbraw/zinc/81/89/75/571818975.db2.gz	QYBKKYHYZHUTOL-JXDGIWJSSA-N	-1	1	546.481	0.467	1	0	endogenous,in-man	KCAFMM
NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(c1c([O-])c3ccccc3n(NC3CCC3)c1=O)=N2	ZINC000101085913	562809052	/nfs/dbraw/zinc/80/90/52/562809052.db2.gz	LJLDOPYVVWWDLS-UHFFFAOYSA-N	-1	1	504.550	0.789	1	0		KCAFMM
CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])n(NC3CCC3)c3ncccc3c1=O)N2	ZINC000101099390	562809207	/nfs/dbraw/zinc/80/92/07/562809207.db2.gz	GUNDGNODWGMCCZ-UHFFFAOYSA-N	-1	1	519.565	0.635	1	0		KCAFMM
NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])n(NC3CCC3)c3ncccc3c1=O)N2	ZINC000101431284	562810682	/nfs/dbraw/zinc/81/06/82/562810682.db2.gz	OKSFCYCJEORCOJ-UHFFFAOYSA-N	-1	1	505.538	0.375	1	0		KCAFMM
CSc1nc2c(c([O-])c(C)c(=O)n2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1C	ZINC000105500683	562825333	/nfs/dbraw/zinc/82/53/33/562825333.db2.gz	HYDFXZKWNJBCRQ-NPDIWCPTSA-N	-1	1	583.572	0.087	1	0		KCAFMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-])Cc1ccccc1	ZINC000136886875	562831286	/nfs/dbraw/zinc/83/12/86/562831286.db2.gz	DTIXJGKGLGLFPS-GKXKVECMSA-N	-1	1	593.681	0.562	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000137261926	562831405	/nfs/dbraw/zinc/83/14/05/562831405.db2.gz	BMRNXCFZSGIXHL-XWGVYQGASA-N	-1	1	612.709	0.026	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(-c5ccnc(NCCO)n5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000140147038	562832893	/nfs/dbraw/zinc/83/28/93/562832893.db2.gz	CAVIKQQEXPNJNV-RMDKCXRXSA-N	-1	1	525.497	0.719	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(C(=O)NCc5ccnn5C)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000141778859	562833783	/nfs/dbraw/zinc/83/37/83/562833783.db2.gz	TUDPPZWHYWFQOW-RMDKCXRXSA-N	-1	1	525.497	0.521	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(C(=O)N5CCOCC5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000142157936	562833981	/nfs/dbraw/zinc/83/39/81/562833981.db2.gz	JEBGUASDYWGVQU-LIBAHTEVSA-N	-1	1	501.471	0.330	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(C(=O)N5CC(F)(F)C5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000142221058	562834021	/nfs/dbraw/zinc/83/40/21/562834021.db2.gz	MZMZOPRUDJUCTH-YNEJBJPTSA-N	-1	1	507.425	0.949	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(-n5cc(C(=O)N(C)C)cn5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000142233586	562834080	/nfs/dbraw/zinc/83/40/80/562834080.db2.gz	SJSNZKSFIHVOLL-LIBAHTEVSA-N	-1	1	525.497	0.745	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(C(=O)NCc5ccn(C)n5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000142311450	562834127	/nfs/dbraw/zinc/83/41/27/562834127.db2.gz	BKLLDQCFKVRSPD-RMDKCXRXSA-N	-1	1	525.497	0.521	1	0		KCAFMM
CNC(=O)c1cnn(-c2noc3c2cc2c(c3F)N3C[C@@H](C)O[C@@H](C)[C@@H]3C3(C2)C(=O)[N-]C(=O)NC3=O)c1	ZINC000142802854	562834343	/nfs/dbraw/zinc/83/43/43/562834343.db2.gz	AXFMTHPKRKHGTC-GPHJXTMHSA-N	-1	1	511.470	0.403	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(C(=O)NC5CCOCC5)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000143003200	562834436	/nfs/dbraw/zinc/83/44/36/562834436.db2.gz	COZFPXHGPQQKSW-RMDKCXRXSA-N	-1	1	515.498	0.766	1	0		KCAFMM
CC(=O)N1CCN(c2noc3c2cc2c(c3F)N3C[C@@H](C)O[C@@H](C)[C@@H]3C3(C2)C(=O)[N-]C(=O)NC3=O)CC1	ZINC000143386719	562834974	/nfs/dbraw/zinc/83/49/74/562834974.db2.gz	FFPNRWLCBICYDZ-UYSIFFEZSA-N	-1	1	514.514	0.526	1	0		KCAFMM
COC[C@@H]1COC(=O)N1c1noc2c1cc1c(c2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C1)C(=O)[N-]C(=O)NC2=O	ZINC000145708230	562837518	/nfs/dbraw/zinc/83/75/18/562837518.db2.gz	WDIBDPAHQXIEKL-SKCRNORWSA-N	-1	1	517.470	0.829	1	0		KCAFMM
COC[C@H]1COC(=O)N1c1noc2c1cc1c(c2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C1)C(=O)[N-]C(=O)NC2=O	ZINC000145716539	562837537	/nfs/dbraw/zinc/83/75/37/562837537.db2.gz	WDIBDPAHQXIEKL-YFEKEUHLSA-N	-1	1	517.470	0.829	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(N5C[C@@H](CO)OC5=O)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000145724685	562837564	/nfs/dbraw/zinc/83/75/64/562837564.db2.gz	LSQPDSNAVXQDQL-KFAJUKFASA-N	-1	1	503.443	0.175	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(N5C[C@H](CO)OC5=O)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000145732008	562837566	/nfs/dbraw/zinc/83/75/66/562837566.db2.gz	LSQPDSNAVXQDQL-OVRAVGDNSA-N	-1	1	503.443	0.175	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@H]5c5ncnn5C)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000145734605	562837572	/nfs/dbraw/zinc/83/75/72/562837572.db2.gz	ZKQCBPLQCIDKJA-JRUYNEJOSA-N	-1	1	554.495	0.684	1	0		KCAFMM
C[C@H](O)[C@H]1COC(=O)N1c1noc2c1cc1c(c2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C1)C(=O)[N-]C(=O)NC2=O	ZINC000145749970	562837545	/nfs/dbraw/zinc/83/75/45/562837545.db2.gz	ZLLGWBWCYXJDQS-NIWGYFATSA-N	-1	1	517.470	0.564	1	0		KCAFMM
C[C@@H](O)[C@H]1COC(=O)N1c1noc2c1cc1c(c2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C1)C(=O)[N-]C(=O)NC2=O	ZINC000145761871	562837624	/nfs/dbraw/zinc/83/76/24/562837624.db2.gz	ZLLGWBWCYXJDQS-BIMRVWLLSA-N	-1	1	517.470	0.564	1	0		KCAFMM
COCCOC[C@H]1COC(=O)N1c1noc2c1cc1c(c2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C1)C(=O)[N-]C(=O)NC2=O	ZINC000145778620	562837593	/nfs/dbraw/zinc/83/75/93/562837593.db2.gz	RTZNUKMVQCIZDO-LTWKPYLXSA-N	-1	1	561.523	0.846	1	0		KCAFMM
COC[C@@H]1CN(c2noc3c2cc2c(c3F)N3C[C@@H](C)O[C@@H](C)[C@@H]3C3(C2)C(=O)[N-]C(=O)NC3=O)C(=O)O1	ZINC000145822965	562837650	/nfs/dbraw/zinc/83/76/50/562837650.db2.gz	DJPGDXFJNPYONB-YFEKEUHLSA-N	-1	1	517.470	0.829	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5CCO)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000145856651	562837664	/nfs/dbraw/zinc/83/76/64/562837664.db2.gz	SBUCFSGXWQJTQX-YFEKEUHLSA-N	-1	1	517.470	0.565	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5CS(C)(=O)=O)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000145880168	562837742	/nfs/dbraw/zinc/83/77/42/562837742.db2.gz	XTFVBORHVHMGEB-SKCRNORWSA-N	-1	1	565.536	0.227	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5c5ncnn5C)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000145881934	562837740	/nfs/dbraw/zinc/83/77/40/562837740.db2.gz	ZKQCBPLQCIDKJA-ZYYNGRNUSA-N	-1	1	554.495	0.684	1	0		KCAFMM
C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5CCCO)noc4c3F)CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000145907756	562837687	/nfs/dbraw/zinc/83/76/87/562837687.db2.gz	RUGGKUCTSZCYFB-KACXOKKCSA-N	-1	1	531.497	0.955	1	0		KCAFMM
COC[C@@H]1CN(c2noc3c2cc2c(c3F)N3C[C@@H](C)O[C@H](C)[C@H]3C3(C2)C(=O)[N-]C(=O)NC3=O)C(=O)O1	ZINC000148005721	562839858	/nfs/dbraw/zinc/83/98/58/562839858.db2.gz	DJPGDXFJNPYONB-FIUGEPPZSA-N	-1	1	517.470	0.829	1	0		KCAFMM
COCC(COC)(COC)NC(=O)c1noc2c1cc1c(c2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C1)C(=O)[N-]C(=O)NC2=O	ZINC000149394290	562842628	/nfs/dbraw/zinc/84/26/28/562842628.db2.gz	QNNUMKJQTVFHOW-MTJIALIYSA-N	-1	1	577.566	0.265	1	0		KCAFMM
CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc([O-])c(Cl)c1)C(=O)N1[C@H](C(=O)NCCCCNC(N)=[NH2+])C[C@@H]2CC[C@@H](OS(=O)(=O)[O-])C[C@@H]21	ZINC000150596005	562846637	/nfs/dbraw/zinc/84/66/37/562846637.db2.gz	QINSXEZKRIOXRD-JDAMQYKPSA-N	-1	1	689.232	0.817	1	0		KCAFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000160745386	562849043	/nfs/dbraw/zinc/84/90/43/562849043.db2.gz	DVMJYBCIQUOGGA-VABKMULXSA-N	-1	1	634.528	0.600	1	0		KCAFMM
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO)C(=O)[O-])NC(=O)C2(Cc3ccccc3C2)NC1=O	ZINC000169309317	562854283	/nfs/dbraw/zinc/85/42/83/562854283.db2.gz	UBVAWNXBDTXGKH-NFGXINMFSA-N	-1	1	715.895	0.323	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000169316927	562855850	/nfs/dbraw/zinc/85/58/50/562855850.db2.gz	QOKLRSIOYJBXKN-WBLNZAHASA-N	-1	1	626.736	0.414	1	0		KCAFMM
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000169317473	562855963	/nfs/dbraw/zinc/85/59/63/562855963.db2.gz	QOKLRSIOYJBXKN-ZSVIPDLTSA-N	-1	1	626.736	0.414	1	0		KCAFMM
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000169320081	562856377	/nfs/dbraw/zinc/85/63/77/562856377.db2.gz	PVJCQPRDRBAOHR-DHLMPNOKSA-N	-1	1	572.508	0.145	1	0		KCAFMM
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