smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)C2=C(C(=O)[O-])CCC2)s1	ZINC000001891053	561680143	/nfs/dbraw/zinc/68/01/43/561680143.db2.gz	UFZKNCXXIFQTNB-QPLCGJKRSA-N	-2	3	501.572	3.395	1	0		KGAFHL
CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)C2=C(C(=O)[O-])CCC2)s1	ZINC000001891053	561680142	/nfs/dbraw/zinc/68/01/42/561680142.db2.gz	UFZKNCXXIFQTNB-QPLCGJKRSA-N	-2	3	501.572	3.395	1	0		KGAFHL
C[N@@H+](CCO[P@](=O)([O-])CP(=O)([O-])[O-])CCc1ccc(-n2cc(-c3cccc(O)c3)c3c2ncnc3N)cc1	ZINC000001907963	561680111	/nfs/dbraw/zinc/68/01/11/561680111.db2.gz	MNRKNYSOLOJVCY-UHFFFAOYSA-N	-2	3	561.472	3.187	1	0		KGAFHL
C[N@H+](CCO[P@](=O)([O-])CP(=O)([O-])[O-])CCc1ccc(-n2cc(-c3cccc(O)c3)c3c2ncnc3N)cc1	ZINC000001907963	561680110	/nfs/dbraw/zinc/68/01/10/561680110.db2.gz	MNRKNYSOLOJVCY-UHFFFAOYSA-N	-2	3	561.472	3.187	1	0		KGAFHL
CC(C)C[C@H](N[C@@H](CCc1ccccc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000003795596	561682502	/nfs/dbraw/zinc/68/25/02/561682502.db2.gz	BGHPOLZHWXBMGO-KMDXXIMOSA-N	-3	3	515.547	3.421	1	0		KGAFHL
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCCN1C(=O)c2cccc3cccc(c32)C1=O)P(=O)([O-])[O-]	ZINC000003930581	561687391	/nfs/dbraw/zinc/68/73/91/561687391.db2.gz	VAKSYJYARAOAEQ-QKDODKLFSA-N	-2	3	622.659	3.198	1	0		KGAFHL
CC(C)C[C@H](N[C@@H](CCc1ccc(O)cc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000003931920	561687627	/nfs/dbraw/zinc/68/76/27/561687627.db2.gz	VPYRQVBWFJEUQC-KMDXXIMOSA-N	-3	3	531.546	3.126	1	0		KGAFHL
CCOC(=O)c1c([O-])c(C(c2cccs2)c2c(=O)[nH]c(N3CCCC3)c(C(=O)OCC)c2[O-])c(=O)[nH]c1N1CCCC1	ZINC000005544078	561696520	/nfs/dbraw/zinc/69/65/20/561696520.db2.gz	RNJHJZYZJAKPSG-UHFFFAOYSA-N	-2	3	598.678	3.270	1	0		KGAFHL
CCOC(=O)c1c([O-])c(C(c2ccc(N(C)C)cc2)c2c([O-])c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)c(=O)[nH]c1N1CCCC1	ZINC000005544253	561696466	/nfs/dbraw/zinc/69/64/66/561696466.db2.gz	PSGLULHFKKMEAR-UHFFFAOYSA-N	-2	3	635.718	3.274	1	0		KGAFHL
CCOC(=O)c1c([O-])c(C(c2ccc(OC)cc2)c2c([O-])c(C(=O)OCC)c(N3CCCC3)[nH]c2=O)c(=O)[nH]c1N1CCCC1	ZINC000005544256	561696666	/nfs/dbraw/zinc/69/66/66/561696666.db2.gz	JMPHISJOEQNMGI-UHFFFAOYSA-N	-2	3	622.675	3.217	1	0		KGAFHL
CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(NC(=O)c1ccccc1)C(F)(F)F	ZINC000005729403	561697786	/nfs/dbraw/zinc/69/77/86/561697786.db2.gz	BIDHEVOACWBNGV-OAQYLSRUSA-N	-2	3	526.493	3.447	1	0		KGAFHL
CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)(NC(=O)CC(C)C)C(F)(F)F	ZINC000005729445	561697743	/nfs/dbraw/zinc/69/77/43/561697743.db2.gz	LUKRHXWOIHNNBT-NRFANRHFSA-N	-2	3	531.557	3.290	1	0		KGAFHL
CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)(NC(=O)c1ccccc1)C(F)(F)F	ZINC000006023750	561702068	/nfs/dbraw/zinc/70/20/68/561702068.db2.gz	BIDHEVOACWBNGV-NRFANRHFSA-N	-2	3	526.493	3.447	1	0		KGAFHL
COc1cc(CSC[C@H](NC(C)=O)C(=O)[O-])cc2c1-c1c(c(O)c3c(c1[O-])C(=O)CC[C@@H]3OC)C2	ZINC000013430843	560216644	/nfs/dbraw/zinc/21/66/44/560216644.db2.gz	XSTMCEQPHBSFEK-RDJZCZTQSA-N	-2	3	501.557	3.164	1	0	in-vitro	KGAFHL
COc1cc(CSC[C@H](NC(C)=O)C(=O)[O-])cc2c1-c1c(c(O)c3c(c1[O-])C(=O)CC[C@H]3OC)C2	ZINC000013430846	560216661	/nfs/dbraw/zinc/21/66/61/560216661.db2.gz	XSTMCEQPHBSFEK-DOTOQJQBSA-N	-2	3	501.557	3.164	1	0	in-vitro	KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000013474180	561714419	/nfs/dbraw/zinc/71/44/19/561714419.db2.gz	AOKOQPGMOAIBCE-DENIHFKCSA-N	-4	3	505.479	3.241	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(CO[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000013474183	561714443	/nfs/dbraw/zinc/71/44/43/561714443.db2.gz	OVJZHEDXGAPGDA-XMSQKQJNSA-N	-4	3	507.495	3.306	1	0		KGAFHL
Nc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(CCO[P@](=O)([O-])CP(=O)([O-])[O-])cc1	ZINC000013538667	561718010	/nfs/dbraw/zinc/71/80/10/561718010.db2.gz	OCMKLNMSJRFUHF-UHFFFAOYSA-N	-3	3	504.376	3.255	1	0		KGAFHL
O=C([O-])CCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21	ZINC000013731283	561725165	/nfs/dbraw/zinc/72/51/65/561725165.db2.gz	XEGNAKUUGFDEDS-UHFFFAOYSA-N	-4	3	503.551	3.183	1	0		KGAFHL
CC(C)C[C@H](N[C@H](CCc1ccccc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013903154	561735638	/nfs/dbraw/zinc/73/56/38/561735638.db2.gz	BGHPOLZHWXBMGO-HJOGWXRNSA-N	-3	3	515.547	3.421	1	0		KGAFHL
CC(C)C[C@H](N[C@H](CCc1ccc(O)cc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013903158	561735610	/nfs/dbraw/zinc/73/56/10/561735610.db2.gz	VPYRQVBWFJEUQC-HJOGWXRNSA-N	-3	3	531.546	3.126	1	0		KGAFHL
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCCN1C(=O)c2cccc3cccc(c32)C1=O)P(=O)([O-])[O-]	ZINC000014276160	561738879	/nfs/dbraw/zinc/73/88/79/561738879.db2.gz	VAKSYJYARAOAEQ-GMQQYTKMSA-N	-2	3	622.659	3.198	1	0		KGAFHL
CC[C@@H](C)c1cc2c(Cl)c3c(c(=O)c-2c([O-])n1N)-c1c([O-])c2c(c4c1[C@@H](C3)OCO4)O[C@@H]1[C@H](OC)C=C[C@H](O)[C@@H]1C2=O	ZINC000014294481	561739365	/nfs/dbraw/zinc/73/93/65/561739365.db2.gz	LGOPVBMUGSRUOT-CSKWEWBKSA-N	-2	3	597.020	3.430	1	0	in-vitro	KGAFHL
CC[C@H](C)c1cc2c(Cl)c3c(c(=O)c-2c([O-])n1N)-c1c([O-])c2c(c4c1[C@@H](C3)OCO4)O[C@@H]1[C@H](OC)C=C[C@H](O)[C@@H]1C2=O	ZINC000014294483	561739321	/nfs/dbraw/zinc/73/93/21/561739321.db2.gz	LGOPVBMUGSRUOT-KGDXPGCSSA-N	-2	3	597.020	3.430	1	0	in-vitro	KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1[O-]	ZINC000014944077	561742030	/nfs/dbraw/zinc/74/20/30/561742030.db2.gz	PQWWKDOKHDWZBH-LJQANCHMSA-N	-4	3	607.593	3.185	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1[O-]	ZINC000014944079	561741977	/nfs/dbraw/zinc/74/19/77/561741977.db2.gz	PQWWKDOKHDWZBH-IBGZPJMESA-N	-4	3	607.593	3.185	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000014944090	561742169	/nfs/dbraw/zinc/74/21/69/561742169.db2.gz	VPEJFQOFLQHCIE-LJQANCHMSA-N	-4	3	587.537	3.342	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000014944093	561742096	/nfs/dbraw/zinc/74/20/96/561742096.db2.gz	VPEJFQOFLQHCIE-IBGZPJMESA-N	-4	3	587.537	3.342	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@@H](NS(=O)(=O)c2ccccc2)c2ccc(O)cc2)cc1[O-]	ZINC000014944095	561742153	/nfs/dbraw/zinc/74/21/53/561742153.db2.gz	VMKYWYSMWRGVAG-OAQYLSRUSA-N	-4	3	593.566	3.315	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@H](NS(=O)(=O)c2ccccc2)c2ccc(O)cc2)cc1[O-]	ZINC000014944097	561742133	/nfs/dbraw/zinc/74/21/33/561742133.db2.gz	VMKYWYSMWRGVAG-NRFANRHFSA-N	-4	3	593.566	3.315	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@@H](COc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1[O-]	ZINC000014944100	561742087	/nfs/dbraw/zinc/74/20/87/561742087.db2.gz	ZMNWXCJLFBVMEJ-GOSISDBHSA-N	-4	3	623.592	3.021	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@H](COc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1[O-]	ZINC000014944102	561742129	/nfs/dbraw/zinc/74/21/29/561742129.db2.gz	ZMNWXCJLFBVMEJ-SFHVURJKSA-N	-4	3	623.592	3.021	1	0		KGAFHL
CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000014944157	561742285	/nfs/dbraw/zinc/74/22/85/561742285.db2.gz	FOQPSCIFUCJARS-WZONZLPQSA-N	-4	3	534.521	3.206	1	0		KGAFHL
CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000014944157	561742283	/nfs/dbraw/zinc/74/22/83/561742283.db2.gz	FOQPSCIFUCJARS-WZONZLPQSA-N	-3	3	534.521	3.206	1	0		KGAFHL
COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000014944185	561742351	/nfs/dbraw/zinc/74/23/51/561742351.db2.gz	JOOTZGPUMCZHLH-XMSQKQJNSA-N	-4	3	535.505	3.035	1	0		KGAFHL
COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000014944185	561742350	/nfs/dbraw/zinc/74/23/50/561742350.db2.gz	JOOTZGPUMCZHLH-XMSQKQJNSA-N	-3	3	535.505	3.035	1	0		KGAFHL
CCOC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000014944191	561742311	/nfs/dbraw/zinc/74/23/11/561742311.db2.gz	MGLBGUZLARZAOR-AUSIDOKSSA-N	-4	3	549.532	3.425	1	0		KGAFHL
CCOC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000014944191	561742309	/nfs/dbraw/zinc/74/23/09/561742309.db2.gz	MGLBGUZLARZAOR-AUSIDOKSSA-N	-3	3	549.532	3.425	1	0		KGAFHL
CC(=O)Nc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1	ZINC000014956936	561747783	/nfs/dbraw/zinc/74/77/83/561747783.db2.gz	VOUGMWMFYJSPOJ-GOSISDBHSA-N	-2	3	501.499	3.488	1	0		KGAFHL
CC(=O)Nc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1	ZINC000014956936	561747781	/nfs/dbraw/zinc/74/77/81/561747781.db2.gz	VOUGMWMFYJSPOJ-GOSISDBHSA-N	-2	3	501.499	3.488	1	0		KGAFHL
CC(=O)Nc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1	ZINC000014956940	561747866	/nfs/dbraw/zinc/74/78/66/561747866.db2.gz	VOUGMWMFYJSPOJ-SFHVURJKSA-N	-2	3	501.499	3.488	1	0		KGAFHL
CC(=O)Nc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1	ZINC000014956940	561747864	/nfs/dbraw/zinc/74/78/64/561747864.db2.gz	VOUGMWMFYJSPOJ-SFHVURJKSA-N	-2	3	501.499	3.488	1	0		KGAFHL
CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2[O-])c1-c1ccc(CN2CCS(=O)(=O)CC2)cc1	ZINC000014974855	561752087	/nfs/dbraw/zinc/75/20/87/561752087.db2.gz	FEHNGRLYFHNBSX-UHFFFAOYSA-N	-2	3	505.980	3.053	1	0		KGAFHL
O=c1[nH]c2c(s1)c(CCNCCS(=O)(=O)CCCOCCc1ccc([N-]S(=O)(=O)c3ccccc3)cc1)ccc2[O-]	ZINC000025422020	561762678	/nfs/dbraw/zinc/76/26/78/561762678.db2.gz	QLEDIBLHZXJHAW-UHFFFAOYSA-N	-2	3	619.787	3.292	1	0		KGAFHL
CCCNC(=O)Nc1cccc(-c2ccc(C[C@H]([N-]S(=O)(=O)c3ccccc3S(C)(=O)=O)C(=O)[O-])cc2)c1	ZINC000026017147	561766342	/nfs/dbraw/zinc/76/63/42/561766342.db2.gz	OAIGFBSQRZQQSH-QFIPXVFZSA-N	-2	3	559.666	3.263	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026146562	561767204	/nfs/dbraw/zinc/76/72/04/561767204.db2.gz	ZOGSVRRXRLSQNC-HNAYVOBHSA-N	-5	3	535.505	3.194	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026146562	561767202	/nfs/dbraw/zinc/76/72/02/561767202.db2.gz	ZOGSVRRXRLSQNC-HNAYVOBHSA-N	-4	3	535.505	3.194	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCCSC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026253866	561774572	/nfs/dbraw/zinc/77/45/72/561774572.db2.gz	VBBJIIXIIXRQOK-PGRDOPGGSA-N	-5	3	567.572	3.289	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCCSC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026253866	561774571	/nfs/dbraw/zinc/77/45/71/561774571.db2.gz	VBBJIIXIIXRQOK-PGRDOPGGSA-N	-4	3	567.572	3.289	1	0		KGAFHL
CCCc1nc(CN2CCN(C(=O)C3CC3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000026379734	561783113	/nfs/dbraw/zinc/78/31/13/561783113.db2.gz	UADQBWZVELTJTR-UHFFFAOYSA-N	-2	3	554.655	3.483	1	0		KGAFHL
CCCc1nc(CN2CCN(C(=O)C3CC3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000026379734	561783111	/nfs/dbraw/zinc/78/31/11/561783111.db2.gz	UADQBWZVELTJTR-UHFFFAOYSA-N	-2	3	554.655	3.483	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCCSC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026394883	561786663	/nfs/dbraw/zinc/78/66/63/561786663.db2.gz	VBBJIIXIIXRQOK-XMSQKQJNSA-N	-5	3	567.572	3.289	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCCSC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026394883	561786661	/nfs/dbraw/zinc/78/66/61/561786661.db2.gz	VBBJIIXIIXRQOK-XMSQKQJNSA-N	-4	3	567.572	3.289	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@@H](C(=O)C(F)(F)F)C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026403252	561788949	/nfs/dbraw/zinc/78/89/49/561788949.db2.gz	KLTAXINXABHYMC-KPFBPEDLSA-N	-5	3	617.485	3.304	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@@H](C(=O)C(F)(F)F)C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026403252	561788947	/nfs/dbraw/zinc/78/89/47/561788947.db2.gz	KLTAXINXABHYMC-KPFBPEDLSA-N	-4	3	617.485	3.304	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@H](C(=O)C(F)(F)F)C[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026403256	561788927	/nfs/dbraw/zinc/78/89/27/561788927.db2.gz	KLTAXINXABHYMC-QKAVXHIFSA-N	-5	3	617.485	3.304	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[C@H](C(=O)C(F)(F)F)C[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026403256	561788925	/nfs/dbraw/zinc/78/89/25/561788925.db2.gz	KLTAXINXABHYMC-QKAVXHIFSA-N	-4	3	617.485	3.304	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026578275	561803104	/nfs/dbraw/zinc/80/31/04/561803104.db2.gz	AOKOQPGMOAIBCE-SIKLNZKXSA-N	-4	3	505.479	3.241	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026578276	561803156	/nfs/dbraw/zinc/80/31/56/561803156.db2.gz	AOKOQPGMOAIBCE-UGKGYDQZSA-N	-4	3	505.479	3.241	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026578277	561803123	/nfs/dbraw/zinc/80/31/23/561803123.db2.gz	AOKOQPGMOAIBCE-KNQAVFIVSA-N	-4	3	505.479	3.241	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(CO[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026637964	561806097	/nfs/dbraw/zinc/80/60/97/561806097.db2.gz	OVJZHEDXGAPGDA-PGRDOPGGSA-N	-4	3	507.495	3.306	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(CO[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026637971	561806123	/nfs/dbraw/zinc/80/61/23/561806123.db2.gz	OVJZHEDXGAPGDA-AVRDEDQJSA-N	-4	3	507.495	3.306	1	0		KGAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(CO[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026637979	561806115	/nfs/dbraw/zinc/80/61/15/561806115.db2.gz	OVJZHEDXGAPGDA-GCJKJVERSA-N	-4	3	507.495	3.306	1	0		KGAFHL
CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026641887	561806827	/nfs/dbraw/zinc/80/68/27/561806827.db2.gz	FOQPSCIFUCJARS-FDDCHVKYSA-N	-4	3	534.521	3.206	1	0		KGAFHL
CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026641887	561806825	/nfs/dbraw/zinc/80/68/25/561806825.db2.gz	FOQPSCIFUCJARS-FDDCHVKYSA-N	-3	3	534.521	3.206	1	0		KGAFHL
CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026641893	561806743	/nfs/dbraw/zinc/80/67/43/561806743.db2.gz	FOQPSCIFUCJARS-MBSDFSHPSA-N	-4	3	534.521	3.206	1	0		KGAFHL
CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026641893	561806741	/nfs/dbraw/zinc/80/67/41/561806741.db2.gz	FOQPSCIFUCJARS-MBSDFSHPSA-N	-3	3	534.521	3.206	1	0		KGAFHL
CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000026641899	561806836	/nfs/dbraw/zinc/80/68/36/561806836.db2.gz	FOQPSCIFUCJARS-JPYJTQIMSA-N	-4	3	534.521	3.206	1	0		KGAFHL
CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000026641899	561806835	/nfs/dbraw/zinc/80/68/35/561806835.db2.gz	FOQPSCIFUCJARS-JPYJTQIMSA-N	-3	3	534.521	3.206	1	0		KGAFHL
O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NCP(=O)([O-])[O-]	ZINC000026654407	561808953	/nfs/dbraw/zinc/80/89/53/561808953.db2.gz	VMBLGPAYYKVWDU-GOTSBHOMSA-N	-3	3	516.918	3.455	1	0		KGAFHL
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNCC[P@](=O)([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026656307	561809295	/nfs/dbraw/zinc/80/92/95/561809295.db2.gz	SYZYBPFCQPDGMW-QKDODKLFSA-N	-2	3	630.679	3.092	1	0		KGAFHL
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(CP(=O)([O-])[O-])cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc21	ZINC000026663353	561810644	/nfs/dbraw/zinc/81/06/44/561810644.db2.gz	AYRBFDFQLSQIBI-DGPALRBDSA-N	-3	3	708.749	3.079	1	0		KGAFHL
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(-n4cc(CC(=O)[O-])c5ccccc54)cc3)CC2)ccc1[O-]	ZINC000026744186	561818567	/nfs/dbraw/zinc/81/85/67/561818567.db2.gz	QUXVAAUXWISJKB-PMERELPUSA-N	-2	3	656.783	3.059	1	0		KGAFHL
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(-n4ccc5c4cccc5C(=O)[O-])cc3)CC2)ccc1[O-]	ZINC000026749735	561819457	/nfs/dbraw/zinc/81/94/57/561819457.db2.gz	ANBDOUDERJFOEE-LJAQVGFWSA-N	-2	3	642.756	3.130	1	0		KGAFHL
COc1cccc(-c2cn(-c3cccc(C(=O)NCCC[P@](=O)([O-])CP(=O)([O-])[O-])c3)c3ncnc(N)c23)c1	ZINC000026827883	561822276	/nfs/dbraw/zinc/82/22/76/561822276.db2.gz	WPHZYJBOBGWCTR-UHFFFAOYSA-N	-3	3	559.456	3.204	1	0		KGAFHL
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1ccccc1[S-])C(C)C)C(=O)[O-]	ZINC000026829541	561822746	/nfs/dbraw/zinc/82/27/46/561822746.db2.gz	QAWZUSUYERPCES-FUDKSRODSA-N	-2	3	517.717	3.140	1	0		KGAFHL
COc1cccc(-c2cn(-c3ccc(CC[N@@H+](C)CCO[P@](=O)([O-])CP(=O)([O-])[O-])cc3)c3ncnc(N)c23)c1	ZINC000026834585	561823827	/nfs/dbraw/zinc/82/38/27/561823827.db2.gz	BYIUYOUTTHBEGS-UHFFFAOYSA-N	-2	3	575.499	3.490	1	0		KGAFHL
COc1cccc(-c2cn(-c3ccc(CC[N@H+](C)CCO[P@](=O)([O-])CP(=O)([O-])[O-])cc3)c3ncnc(N)c23)c1	ZINC000026834585	561823825	/nfs/dbraw/zinc/82/38/25/561823825.db2.gz	BYIUYOUTTHBEGS-UHFFFAOYSA-N	-2	3	575.499	3.490	1	0		KGAFHL
COc1cccc(-c2cn(-c3ccc(C(=O)NCCC[P@](=O)([O-])CP(=O)([O-])[O-])cc3)c3ncnc(N)c23)c1	ZINC000026835180	561824123	/nfs/dbraw/zinc/82/41/23/561824123.db2.gz	ZCZUEGQEDAZTFU-UHFFFAOYSA-N	-3	3	559.456	3.204	1	0		KGAFHL
CCCCC1=NC2(CCN(C(=O)[C@@H](N)CC(=O)[O-])CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000027075075	561833991	/nfs/dbraw/zinc/83/39/91/561833991.db2.gz	GXGGPGKPZOWIIJ-QHCPKHFHSA-N	-2	3	534.613	3.146	1	0		KGAFHL
CCCCC1=NC2(CCN(C(=O)[C@H](N)CC(=O)[O-])CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000027075082	561833994	/nfs/dbraw/zinc/83/39/94/561833994.db2.gz	GXGGPGKPZOWIIJ-HSZRJFAPSA-N	-2	3	534.613	3.146	1	0		KGAFHL
CCCNC(=O)c1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)c2ccc(OC)cc2)cc1	ZINC000027102253	561839012	/nfs/dbraw/zinc/83/90/12/561839012.db2.gz	JGCVLBQWIPMLIG-WNJJXGMVSA-N	-2	3	584.695	3.089	1	0		KGAFHL
COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(C)cc2)cc1	ZINC000027102312	561839094	/nfs/dbraw/zinc/83/90/94/561839094.db2.gz	YFSMSVTWATWTTE-AHWVRZQESA-N	-2	3	513.616	3.258	1	0		KGAFHL
COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccccc2C)cc1	ZINC000027105767	561839959	/nfs/dbraw/zinc/83/99/59/561839959.db2.gz	YPBNVIORRRKXKG-AHWVRZQESA-N	-2	3	513.616	3.258	1	0		KGAFHL
COc1ccc([C@H](NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2)cc1	ZINC000027109315	561840960	/nfs/dbraw/zinc/84/09/60/561840960.db2.gz	DTIGTHXBZCFSQT-GOTSBHOMSA-N	-2	3	520.007	3.429	1	0		KGAFHL
COc1ccc(S(=O)(=O)NCC[C@H](N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[N-]OCc2ccccc2)C(=O)[O-])cc1	ZINC000027216218	561848362	/nfs/dbraw/zinc/84/83/62/561848362.db2.gz	QSTJVEYCHWTPDX-CHQNGUEUSA-N	-2	3	668.813	3.187	1	0		KGAFHL
CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(N)=O)CC(C)C)CC(C)C)CC(C)C)Cc1ccc(CP(=O)([O-])[O-])cc1	ZINC000027328809	561854309	/nfs/dbraw/zinc/85/43/09/561854309.db2.gz	MUHPVXYCLAENAK-UHFFFAOYSA-N	-2	3	695.839	3.212	1	0		KGAFHL
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)CP(=O)([O-])[O-]	ZINC000027414652	561856982	/nfs/dbraw/zinc/85/69/82/561856982.db2.gz	PMPHQERBFUZNST-RYRVMRHHSA-N	-2	3	591.601	3.132	1	0		KGAFHL
O=C([O-])C[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]Cc2ccc(O)c(C(=O)[O-])c2)s1)C(=O)CSCc1ccccc1Cl	ZINC000027553268	561868634	/nfs/dbraw/zinc/86/86/34/561868634.db2.gz	MTYPWYNHRRSEAM-SFHVURJKSA-N	-3	3	627.118	3.359	1	0		KGAFHL
COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1[O-]	ZINC000027563020	561871149	/nfs/dbraw/zinc/87/11/49/561871149.db2.gz	QYEKPILGAVXHQH-HXUWFJFHSA-N	-3	3	621.620	3.273	1	0		KGAFHL
CC(=O)N[C@@H](Cc1ccc(C(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	ZINC000027743792	561882772	/nfs/dbraw/zinc/88/27/72/561882772.db2.gz	UWNVRISRGNCNMT-XDHUDOTRSA-N	-4	3	639.579	3.023	1	0		KGAFHL
CC(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1	ZINC000027745271	561882937	/nfs/dbraw/zinc/88/29/37/561882937.db2.gz	VAUMRIIUBCMOSB-BVZFJXPGSA-N	-2	3	559.600	3.347	1	0		KGAFHL
CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027876569	561888666	/nfs/dbraw/zinc/88/86/66/561888666.db2.gz	OGATVNIGZXFFCD-FDFHNCONSA-N	-2	3	508.508	3.091	1	0		KGAFHL
CC(C)C[C@H](C[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027877796	561888767	/nfs/dbraw/zinc/88/87/67/561888767.db2.gz	YPGYLYVEQCBUTM-XPWALMASSA-N	-2	3	506.536	3.407	1	0		KGAFHL
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC[N-]S(=O)(=O)c1cccs1	ZINC000028088505	561899518	/nfs/dbraw/zinc/89/95/18/561899518.db2.gz	JGEXEIBPRHWMSL-UHFFFAOYSA-N	-2	3	662.772	3.037	1	0		KGAFHL
C[C@H](OCc1ccccc1)[C@H](NCP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000028105264	561902191	/nfs/dbraw/zinc/90/21/91/561902191.db2.gz	HPMFXCYVKKQLSR-LQGLAIQGSA-N	-3	3	526.526	3.164	1	0		KGAFHL
Cc1cccc(NC(=O)Cc2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1	ZINC000028571583	561939368	/nfs/dbraw/zinc/93/93/68/561939368.db2.gz	JLZIFHBFOCXHRG-GOSISDBHSA-N	-2	3	515.526	3.352	1	0		KGAFHL
Cc1cccc(NC(=O)Cc2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1	ZINC000028571583	561939367	/nfs/dbraw/zinc/93/93/67/561939367.db2.gz	JLZIFHBFOCXHRG-GOSISDBHSA-N	-2	3	515.526	3.352	1	0		KGAFHL
Cc1cccc(NC(=O)Cc2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1	ZINC000028571584	561939408	/nfs/dbraw/zinc/93/94/08/561939408.db2.gz	JLZIFHBFOCXHRG-SFHVURJKSA-N	-2	3	515.526	3.352	1	0		KGAFHL
Cc1cccc(NC(=O)Cc2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1	ZINC000028571584	561939406	/nfs/dbraw/zinc/93/94/06/561939406.db2.gz	JLZIFHBFOCXHRG-SFHVURJKSA-N	-2	3	515.526	3.352	1	0		KGAFHL
CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCC(CCCC(=O)[O-])CC3)ccc1OCC)[n-]c2=O	ZINC000028895602	561978987	/nfs/dbraw/zinc/97/89/87/561978987.db2.gz	NGOQJWHOACWDGX-UHFFFAOYSA-N	-2	3	545.662	3.330	1	0		KGAFHL
CCCOc1ccc(S(=O)(=O)N2CCC(CCC(=O)[O-])CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[n-]1	ZINC000028895654	561978952	/nfs/dbraw/zinc/97/89/52/561978952.db2.gz	STUDHVAXYJWYLU-UHFFFAOYSA-N	-2	3	545.662	3.330	1	0		KGAFHL
COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2F)C(=O)Nc2ccccc2)cc1	ZINC000028957986	561983447	/nfs/dbraw/zinc/98/34/47/561983447.db2.gz	GSVHAVSUJQZYEY-OFVILXPXSA-N	-2	3	517.579	3.089	1	0		KGAFHL
COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)CC(=O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1OC	ZINC000028958005	561983432	/nfs/dbraw/zinc/98/34/32/561983432.db2.gz	AFMJYZZCXPWXQR-FGZHOGPDSA-N	-2	3	528.627	3.288	1	0		KGAFHL
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)([O-])[C@H](N)c1ccccc1)C(=O)[O-]	ZINC000029210443	562005691	/nfs/dbraw/zinc/00/56/91/562005691.db2.gz	YMIFJBDRVZYAMT-UWCPCEDSSA-N	-2	3	510.527	3.390	1	0		KGAFHL
C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)([O-])[C@H](N)c1ccccc1)C(=O)[O-]	ZINC000029210448	562005639	/nfs/dbraw/zinc/00/56/39/562005639.db2.gz	YMIFJBDRVZYAMT-PVUOONDNSA-N	-2	3	510.527	3.390	1	0		KGAFHL
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2c(cc(Br)c([O-])c2Br)C[C@H]1C(=O)[O-]	ZINC000029416725	562022989	/nfs/dbraw/zinc/02/29/89/562022989.db2.gz	PGRCDRUJAVJRKB-SJORKVTESA-N	-2	3	542.224	3.148	1	0		KGAFHL
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2c(cc(Br)c([O-])c2Br)C[C@H]1C(=O)[O-]	ZINC000029416728	562022996	/nfs/dbraw/zinc/02/29/96/562022996.db2.gz	PGRCDRUJAVJRKB-IRXDYDNUSA-N	-2	3	542.224	3.148	1	0		KGAFHL
CC(C)(C)C(=O)OCn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc([O-])cc3)cc2[O-])n1	ZINC000029482620	562027685	/nfs/dbraw/zinc/02/76/85/562027685.db2.gz	GMXMHNWAISOMLB-PXDATVDWSA-N	-4	3	659.652	3.448	1	0		KGAFHL
CC(C)(C)C(=O)OCn1nnc(-c2cccc([O-])c2C(=O)c2c([O-])cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2[O-])n1	ZINC000029482620	562027683	/nfs/dbraw/zinc/02/76/83/562027683.db2.gz	GMXMHNWAISOMLB-PXDATVDWSA-N	-3	3	659.652	3.448	1	0		KGAFHL
CC(C)(C)C(=O)OCn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000029545165	562029605	/nfs/dbraw/zinc/02/96/05/562029605.db2.gz	QHZHJSWWHXUNNZ-PXDATVDWSA-N	-4	3	659.652	3.448	1	0		KGAFHL
CC(C)(C)C(=O)OCn1nnnc1-c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000029545165	562029604	/nfs/dbraw/zinc/02/96/04/562029604.db2.gz	QHZHJSWWHXUNNZ-PXDATVDWSA-N	-3	3	659.652	3.448	1	0		KGAFHL
NC(=O)C[C@H](NC(=O)C1(NC(=O)CCc2ccc(CP(=O)([O-])[O-])cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc21	ZINC000029552798	562031477	/nfs/dbraw/zinc/03/14/77/562031477.db2.gz	RSAQUCMMMUZTEG-LJAQVGFWSA-N	-2	3	650.713	3.378	1	0		KGAFHL
O=C([O-])C1=C(COC(=O)c2ccc([O-])cc2)CS[C@@H]2[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C(=O)N12	ZINC000029567188	562034696	/nfs/dbraw/zinc/03/46/96/562034696.db2.gz	MVNMBYZPWPTLRM-WIYYLYMNSA-N	-2	3	569.444	3.387	1	0		KGAFHL
O=C([O-])C1=C(COC(=O)c2ccc([O-])cc2)CS[C@H]2[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C(=O)N12	ZINC000029567192	562034698	/nfs/dbraw/zinc/03/46/98/562034698.db2.gz	MVNMBYZPWPTLRM-NQIIRXRSSA-N	-2	3	569.444	3.387	1	0		KGAFHL
Cc1c2[nH]c(c1CCC(=O)[O-])C=c1[nH]c(c(CCC(=O)[O-])c1C)=CC1=NC(=CC3=N[C@H](C2)C(C)=C3CCC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-]	ZINC000032786987	574048829	/nfs/dbraw/zinc/04/88/29/574048829.db2.gz	QDDLLFZOMVJQEQ-GTSZXNRFSA-N	-5	3	700.745	3.111	1	0	endogenous,in-man	KGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CCC(=O)[O-])ccc4O)c3[O-])[nH]c2c1	ZINC000034804652	562043144	/nfs/dbraw/zinc/04/31/44/562043144.db2.gz	JKEOPMXBKVIWRX-OAHLLOKOSA-N	-3	3	532.509	3.252	1	0		KGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CCC(=O)[O-])ccc4O)c3[O-])nc2c1	ZINC000034804652	562043142	/nfs/dbraw/zinc/04/31/42/562043142.db2.gz	JKEOPMXBKVIWRX-OAHLLOKOSA-N	-3	3	532.509	3.252	1	0		KGAFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CCC(=O)[O-])ccc4O)c3[O-])[nH]c2c1	ZINC000034804655	562043170	/nfs/dbraw/zinc/04/31/70/562043170.db2.gz	JKEOPMXBKVIWRX-HNNXBMFYSA-N	-3	3	532.509	3.252	1	0		KGAFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CCC(=O)[O-])ccc4O)c3[O-])nc2c1	ZINC000034804655	562043169	/nfs/dbraw/zinc/04/31/69/562043169.db2.gz	JKEOPMXBKVIWRX-HNNXBMFYSA-N	-3	3	532.509	3.252	1	0		KGAFHL
COc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)NC(C)(C)C)CC3)s2)cc1	ZINC000040395266	562074502	/nfs/dbraw/zinc/07/45/02/562074502.db2.gz	SLNHKZUUBJBCKF-HXUWFJFHSA-N	-2	3	509.650	3.375	1	0		KGAFHL
COc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)(C)C)CC3)s2)cn1	ZINC000040395339	562074491	/nfs/dbraw/zinc/07/44/91/562074491.db2.gz	RTLFSPXRTHASTA-LJQANCHMSA-N	-2	3	511.622	3.197	1	0		KGAFHL
CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@H](O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000040514545	562077581	/nfs/dbraw/zinc/07/75/81/562077581.db2.gz	OGATVNIGZXFFCD-FKBYEOEOSA-N	-2	3	508.508	3.091	1	0		KGAFHL
CC(C)C[C@H](C[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@H](O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000040514761	562077617	/nfs/dbraw/zinc/07/76/17/562077617.db2.gz	YPGYLYVEQCBUTM-VJBWXMMDSA-N	-2	3	506.536	3.407	1	0		KGAFHL
COC(=O)[C@]1(Cc2ccc(OS(=O)(=O)[O-])c(CC=C(C)C)c2)OC(=O)C([O-])=C1c1ccc(O)cc1	ZINC000040866018	562081338	/nfs/dbraw/zinc/08/13/38/562081338.db2.gz	NWSMSBOLLCRCSY-XMMPIXPASA-N	-2	3	504.513	3.063	1	0		KGAFHL
CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)NC(C)C)CC3)s2)cc1	ZINC000040875149	562081999	/nfs/dbraw/zinc/08/19/99/562081999.db2.gz	JWKIHGMBZXIUII-OAQYLSRUSA-N	-2	3	509.650	3.375	1	0		KGAFHL
CC(C)(C)OC(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2ccc(-c3ccc4c(c3)OCO4)o2)C(=O)[O-])CC1	ZINC000040891536	562082552	/nfs/dbraw/zinc/08/25/52/562082552.db2.gz	LMPLLQMOSWHDKU-HXUWFJFHSA-N	-2	3	508.549	3.054	1	0		KGAFHL
CCN(CC)C(=O)N1CCC([C@@H]([N-]S(=O)(=O)c2ccc(-c3ccc(OC)cc3)s2)C(=O)[O-])CC1	ZINC000040956871	562086772	/nfs/dbraw/zinc/08/67/72/562086772.db2.gz	KHZOOCSTBFXVQU-OAQYLSRUSA-N	-2	3	509.650	3.329	1	0		KGAFHL
O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCSC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000043938894	562651285	/nfs/dbraw/zinc/65/12/85/562651285.db2.gz	GMWGOKOUAIZYCL-MYSJAJEPSA-N	-3	3	553.589	3.460	1	0		KGAFHL
O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCSC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000043938894	562651284	/nfs/dbraw/zinc/65/12/84/562651284.db2.gz	GMWGOKOUAIZYCL-MYSJAJEPSA-N	-2	3	553.589	3.460	1	0		KGAFHL
O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCSC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000043938896	562651302	/nfs/dbraw/zinc/65/13/02/562651302.db2.gz	GMWGOKOUAIZYCL-CHOVIJNXSA-N	-3	3	553.589	3.460	1	0		KGAFHL
O=C([O-])[C@@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCSC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000043938896	562651301	/nfs/dbraw/zinc/65/13/01/562651301.db2.gz	GMWGOKOUAIZYCL-CHOVIJNXSA-N	-2	3	553.589	3.460	1	0		KGAFHL
CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(S(=O)(=O)CC(C)C)CC3)s2)cc1	ZINC000044406149	562656811	/nfs/dbraw/zinc/65/68/11/562656811.db2.gz	BMHIZVXENVBSST-JOCHJYFZSA-N	-2	3	544.717	3.243	1	0		KGAFHL
CCCC1=C([O-])N([C@@H](CCC(=O)OC)Sc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)S(=O)(=O)N1C	ZINC000044416841	562656993	/nfs/dbraw/zinc/65/69/93/562656993.db2.gz	KGAVERGGIXOHFH-LEWJYISDSA-N	-2	3	563.654	3.196	1	0		KGAFHL
CCCC1=C([O-])N([C@H](CCC(=O)OC)Sc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)S(=O)(=O)N1C	ZINC000044416846	562656976	/nfs/dbraw/zinc/65/69/76/562656976.db2.gz	KGAVERGGIXOHFH-SFTDATJTSA-N	-2	3	563.654	3.196	1	0		KGAFHL
C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(=O)[O-])c1	ZINC000049068870	562664068	/nfs/dbraw/zinc/66/40/68/562664068.db2.gz	JMQISUVMGYJTBB-VWLOTQADSA-N	-3	3	514.471	3.439	1	0		KGAFHL
CNC(=O)c1cc(NC(=O)[C@@](C)(N)COP(=O)([O-])[O-])ccc1OCCc1ccc(-c2ccccc2)cc1	ZINC000049069132	562664021	/nfs/dbraw/zinc/66/40/21/562664021.db2.gz	DRHULOVBBFRMJV-SANMLTNESA-N	-2	3	527.514	3.100	1	0		KGAFHL
O=C([O-])CCCC(=O)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1	ZINC000049757259	562675811	/nfs/dbraw/zinc/67/58/11/562675811.db2.gz	YUFZSPIHLDEFRC-UHFFFAOYSA-N	-2	3	562.588	3.062	1	0		KGAFHL
O=C([O-])c1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1	ZINC000049757297	562675830	/nfs/dbraw/zinc/67/58/30/562675830.db2.gz	FCMPZNLRTQBTNK-UHFFFAOYSA-N	-2	3	632.660	3.368	1	0		KGAFHL
O=C([O-])c1cccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1	ZINC000049762877	562676742	/nfs/dbraw/zinc/67/67/42/562676742.db2.gz	NXCMKECHBLCASW-UHFFFAOYSA-N	-2	3	632.660	3.368	1	0		KGAFHL
CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(C(=O)C4CCOCC4)CC3)s2)cc1	ZINC000049878729	562690780	/nfs/dbraw/zinc/69/07/80/562690780.db2.gz	VHHYCDSHISCLLA-HSZRJFAPSA-N	-2	3	536.672	3.211	1	0		KGAFHL
COc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C3CCN(S(=O)(=O)c4ccccc4)CC3)s2)cc1	ZINC000049881512	562690866	/nfs/dbraw/zinc/69/08/66/562690866.db2.gz	SNWCXQPNOQQJPW-HSZRJFAPSA-N	-2	3	550.680	3.256	1	0		KGAFHL
COc1c(N2CCN(Cc3oc(=O)oc3-c3ccc([P@](=O)([O-])CP(=O)([O-])[O-])cc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000049889543	562692200	/nfs/dbraw/zinc/69/22/00/562692200.db2.gz	JCHBJHYOWONHRR-MRXNPFEDSA-N	-4	3	707.541	3.137	1	0		KGAFHL
COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)SCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])cn(C3CC3)c21	ZINC000049898332	562692444	/nfs/dbraw/zinc/69/24/44/562692444.db2.gz	WNBWTJHJRBKAOB-IFXJQAMLSA-N	-3	3	633.572	3.007	1	0		KGAFHL
COc1c(N2CCN(Cc3oc(=O)oc3-c3ccc([P@@](=O)([O-])CP(=O)([O-])[O-])cc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000058469696	562697965	/nfs/dbraw/zinc/69/79/65/562697965.db2.gz	JCHBJHYOWONHRR-INIZCTEOSA-N	-4	3	707.541	3.137	1	0		KGAFHL
CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000058525357	562698633	/nfs/dbraw/zinc/69/86/33/562698633.db2.gz	OGATVNIGZXFFCD-BHIFYINESA-N	-2	3	508.508	3.091	1	0		KGAFHL
CC(C)C[C@H](C[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000058525388	562698635	/nfs/dbraw/zinc/69/86/35/562698635.db2.gz	YPGYLYVEQCBUTM-DNVJHFABSA-N	-2	3	506.536	3.407	1	0		KGAFHL
CC(C)(C)OC(=O)N(CCCN(CC[N-]C(=O)C(F)(F)F)C(=O)OC(C)(C)C)CC[N-]C(=O)C(F)(F)F	ZINC000058540867	562698931	/nfs/dbraw/zinc/69/89/31/562698931.db2.gz	FQICKRLWFXXDPR-UHFFFAOYSA-N	-2	3	552.513	3.208	1	0		KGAFHL
COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c([O-])cc([O-])cc4o3)cc2OC)ccc1O	ZINC000058590585	562700320	/nfs/dbraw/zinc/70/03/20/562700320.db2.gz	WXNJNHFYIWEHIL-AHWVRZQESA-N	-2	3	526.494	3.076	1	0	in-vitro	KGAFHL
CCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNCC[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000058677895	562701511	/nfs/dbraw/zinc/70/15/11/562701511.db2.gz	SYZYBPFCQPDGMW-ZONZVBGPSA-N	-2	3	630.679	3.092	1	0		KGAFHL
COc1cc(C(=O)Nc2c([O-])c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)cc3oc2=O)ccc1[O-]	ZINC000064447245	562705352	/nfs/dbraw/zinc/70/53/52/562705352.db2.gz	JURYCYSCKRZQLD-YYZJCXNBSA-N	-2	3	624.599	3.217	1	0		KGAFHL
CC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)[O-])ccc1NC(=O)[C@@H](N)CC(=O)[O-]	ZINC000072116322	562723084	/nfs/dbraw/zinc/72/30/84/562723084.db2.gz	KHVANTPSLDEPML-GMAHTHKFSA-N	-2	3	521.570	3.041	1	0		KGAFHL
N[C@@H](CC(=O)[O-])C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccc(Cl)cc1	ZINC000072118695	562723638	/nfs/dbraw/zinc/72/36/38/562723638.db2.gz	ZTNINNKVKQSNBL-GMAHTHKFSA-N	-2	3	553.999	3.475	1	0		KGAFHL
COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c([O-])cc([O-])cc4o3)cc2OC)ccc1O	ZINC000072173476	562730998	/nfs/dbraw/zinc/73/09/98/562730998.db2.gz	WXNJNHFYIWEHIL-AZGAKELHSA-N	-2	3	526.494	3.076	1	0	in-vitro	KGAFHL
CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N(C(=O)[C@H](C)N)[C@H]1Nc1ccccc12	ZINC000072173496	562731004	/nfs/dbraw/zinc/73/10/04/562731004.db2.gz	XYQMZTSBALNSFP-JTDSMBMQSA-N	-2	3	540.661	3.141	1	0		KGAFHL
CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1)(NC(=O)CC(C)C)C(F)(F)F	ZINC000073390850	562738634	/nfs/dbraw/zinc/73/86/34/562738634.db2.gz	LUKRHXWOIHNNBT-OAQYLSRUSA-N	-2	3	531.557	3.290	1	0		KGAFHL
Cc1ccc(C(=O)Nc2ccc(CP(=O)([O-])[O-])cc2CP(=O)([O-])[O-])cc1NC(=O)c1cccc(N)c1	ZINC000073407526	562738702	/nfs/dbraw/zinc/73/87/02/562738702.db2.gz	WMAYLMUZFCUDDH-UHFFFAOYSA-N	-4	3	533.414	3.437	1	0		KGAFHL
Nc1cc(Cn2c3ccc(Cl)cc3c(-c3ccc[nH]c3=O)c2C(=O)[N-]S(=O)(=O)c2ccc([O-])cc2)ccn1	ZINC000082158126	562741056	/nfs/dbraw/zinc/74/10/56/562741056.db2.gz	RSPLDWKEGKMMEZ-UHFFFAOYSA-N	-2	3	549.996	3.500	1	0		KGAFHL
COc1ccc([C@](C)(NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)Nc2cccc(C)c2)cc1	ZINC000084541458	562743307	/nfs/dbraw/zinc/74/33/07/562743307.db2.gz	BUKJGKBIYJOSDH-AHWVRZQESA-N	-2	3	513.616	3.258	1	0		KGAFHL
COc1cc(Cc2cnc([N-]c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)nc2N)cc2c1OCCN2	ZINC000084602129	562743980	/nfs/dbraw/zinc/74/39/80/562743980.db2.gz	WZQCANAIDLCZOQ-UHFFFAOYSA-N	-2	3	533.520	3.088	1	0		KGAFHL
C[C@H](CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000084602305	562744039	/nfs/dbraw/zinc/74/40/39/562744039.db2.gz	YUBJSNKQSBOXKG-KHLWDBHXSA-N	-4	3	538.555	3.395	1	0		KGAFHL
C[C@H](CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000084618532	562745131	/nfs/dbraw/zinc/74/51/31/562745131.db2.gz	YUBJSNKQSBOXKG-VEPRGJRUSA-N	-4	3	538.555	3.395	1	0		KGAFHL
C[C@@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@H](O)[C@H](OC(=O)N2CCCC2)[C@H]1OC(=O)N1CCCC1	ZINC000084619072	562745179	/nfs/dbraw/zinc/74/51/79/562745179.db2.gz	ZPLPCCUHBNARMU-APXYOUHJSA-N	-3	3	626.615	3.263	1	0		KGAFHL
C[C@@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@H](OC(=O)N2CCCC2)[C@H]1OC(=O)N1CCCC1	ZINC000084619072	562745178	/nfs/dbraw/zinc/74/51/78/562745178.db2.gz	ZPLPCCUHBNARMU-APXYOUHJSA-N	-2	3	626.615	3.263	1	0		KGAFHL
CCCNC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1OC(=O)NCCC	ZINC000084632331	562745553	/nfs/dbraw/zinc/74/55/53/562745553.db2.gz	FFBNBUQCPQARMQ-QHOMFEBYSA-N	-3	3	602.593	3.071	1	0		KGAFHL
CCCNC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1OC(=O)NCCC	ZINC000084632331	562745552	/nfs/dbraw/zinc/74/55/52/562745552.db2.gz	FFBNBUQCPQARMQ-QHOMFEBYSA-N	-2	3	602.593	3.071	1	0		KGAFHL
Cc1ccc([N-]S(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[n-]cc3S(=O)(=O)c3ccc(C)cc3)s2)cc1	ZINC000084654005	562747105	/nfs/dbraw/zinc/74/71/05/562747105.db2.gz	ZMBONYMNXMRAHP-UHFFFAOYSA-N	-2	3	566.708	3.232	1	0		KGAFHL
O=C([O-])c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1	ZINC000084669773	562748071	/nfs/dbraw/zinc/74/80/71/562748071.db2.gz	RFUQWTUPGXAUIY-JBOQNHBVSA-N	-2	3	661.675	3.077	1	0		KGAFHL
O=C([O-])c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1	ZINC000084669773	562748070	/nfs/dbraw/zinc/74/80/70/562748070.db2.gz	RFUQWTUPGXAUIY-JBOQNHBVSA-N	-2	3	661.675	3.077	1	0		KGAFHL
O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[n-]cc2S(=O)(=O)c2ccc(Cl)cc2)o1)[N-]c1ccc(Cl)cc1	ZINC000084710026	562750450	/nfs/dbraw/zinc/75/04/50/562750450.db2.gz	ZFAAYMUVZMCPPL-UHFFFAOYSA-N	-2	3	591.476	3.453	1	0		KGAFHL
O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[n-]nc2S(=O)(=O)c2ccc(Cl)cc2)s1)[N-]c1ccc(Cl)cc1	ZINC000084729177	562751505	/nfs/dbraw/zinc/75/15/05/562751505.db2.gz	SCUPHFDHMHNPJL-UHFFFAOYSA-N	-2	3	608.532	3.317	1	0		KGAFHL
N[C@@H](CC(=O)[O-])C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1OCCc1c[nH]c2ccccc12	ZINC000084758462	562752658	/nfs/dbraw/zinc/75/26/58/562752658.db2.gz	UOIVVWKUAQOMFA-HOFKKMOUSA-N	-2	3	597.628	3.437	1	0		KGAFHL
CC(C)C[C@H](O)[C@@]1(O)[C@@H](O)[C@H](COC(=O)CC(=O)[O-])O[C@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)[C@H]1OCCc1ccccc1	ZINC000085504373	291778984	/nfs/dbraw/zinc/77/89/84/291778984.db2.gz	QQEOPSGSPDSSIV-LUSDSJAFSA-N	-2	3	692.714	3.414	1	0	biogenic,in-vitro	KGAFHL
CC(C)CCO[C@@H]1[C@@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@]1(O)[C@H](O)CC(C)C	ZINC000085504451	291778694	/nfs/dbraw/zinc/77/86/94/291778694.db2.gz	OJQABNNCVWXXLT-MTAKFGEYSA-N	-2	3	658.697	3.218	1	0	biogenic,in-vitro	KGAFHL
CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)c2c1[O-]	ZINC000085511166	291778407	/nfs/dbraw/zinc/77/84/07/291778407.db2.gz	GZIMMDUTHKDGCH-XAVOGQLESA-N	-2	3	694.774	3.420	1	0	biogenic,in-vitro	KGAFHL
CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COCC[C@H]6[C@H]5C)CO4)[C@H](O)[C@H]3O)c2c1[O-]	ZINC000085511177	565134528	/nfs/dbraw/zinc/13/45/28/565134528.db2.gz	REKDQMQQTXTTJJ-HJYALSAMSA-N	-2	3	680.747	3.029	1	0	biogenic,in-vitro	KGAFHL
CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@H]5C6=C(CC=C6[C@H]6COCC[C@H]6[C@@H]5C)CO4)[C@H](O)[C@H]3O)c2c1[O-]	ZINC000085511332	291778613	/nfs/dbraw/zinc/77/86/13/291778613.db2.gz	ZEYVAITXDCGYQB-BDXPWDEVSA-N	-2	3	636.694	3.277	1	0	biogenic,in-vitro	KGAFHL
CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOCC45CCCC5)[C@H](O)[C@H]3O)c2c1[O-]	ZINC000085511469	565134542	/nfs/dbraw/zinc/13/45/42/565134542.db2.gz	KYRKNGNCCZPHDJ-PUWPLMDQSA-N	-2	3	616.704	3.317	1	0	biogenic,in-vitro	KGAFHL
Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1CCc1ccccc1	ZINC000085511587	291793362	/nfs/dbraw/zinc/79/33/62/291793362.db2.gz	ARFHEPSANFRZME-YAVPQMRFSA-N	-2	3	616.663	3.331	1	0	biogenic,in-vitro	KGAFHL
CC(=O)c1c(C)cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@@H]4[C@]5(O)CCC[C@H]5[C@H](CCC(C)C)C[C@]4(O)[C@H](O)[C@H]3O)c2c1[O-]	ZINC000085511609	291778400	/nfs/dbraw/zinc/77/84/00/291778400.db2.gz	QEWKRAYNTLUYEO-PKWWJAEXSA-N	-2	3	572.651	3.299	1	0	biogenic,in-vitro	KGAFHL
CCCCC[C@@H]1C[C@]2(O)[C@H](O)[C@@H](O)[C@H](Oc3cc(C(=O)[O-])cc4cc(C)c(C(C)=O)c([O-])c43)O[C@@H]2[C@]2(O)CCC[C@@H]12	ZINC000085511684	291780331	/nfs/dbraw/zinc/78/03/31/291780331.db2.gz	DARRKIXYSHSMBZ-PKWWJAEXSA-N	-2	3	572.651	3.443	1	0	biogenic,in-vitro	KGAFHL
Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@@H]4[C@@]5(O)CCC[C@H]5CC[C@]4(O)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1	ZINC000085511772	291793693	/nfs/dbraw/zinc/79/36/93/291793693.db2.gz	YHWUGQWUQASDQB-WLDIFPCFSA-N	-2	3	592.641	3.249	1	0	biogenic,in-vitro	KGAFHL
CCCCC[C@@H]1CCC[C@@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)[O-])cc3cc(C)c(C(C)=O)c([O-])c32)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085511813	291780325	/nfs/dbraw/zinc/78/03/25/291780325.db2.gz	FQGLFEBVICMQDN-PBTJEPINSA-N	-2	3	546.613	3.053	1	0	biogenic,in-vitro	KGAFHL
CCCCC[C@@H]1CCCC[C@]1(O)[C@H]1O[C@@H](Oc2cc(C(=O)[O-])cc3cc(C)c(C(C)=O)c([O-])c32)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085511816	291780319	/nfs/dbraw/zinc/78/03/19/291780319.db2.gz	UIADUSSFKKAAOF-HPCDRJQNSA-N	-2	3	560.640	3.443	1	0	biogenic,in-vitro	KGAFHL
Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](CO)[C@](O)(CCC(C)C)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1	ZINC000085511821	291793684	/nfs/dbraw/zinc/79/36/84/291793684.db2.gz	HTYRMFODMFPRPH-UGNGBSIRSA-N	-2	3	582.646	3.353	1	0	biogenic,in-vitro	KGAFHL
Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1	ZINC000085511825	560073624	/nfs/dbraw/zinc/07/36/24/560073624.db2.gz	SANWIHQXRNVDBM-SQQOACJHSA-N	-2	3	580.630	3.249	1	0	biogenic,in-vitro	KGAFHL
Cc1c2[nH]c(c1CCC(=O)[O-])C=c1[nH]c(c(CCC(=O)[O-])c1C)=CC1=NC(=CC3=N[C@@H](C2)C(C)=C3CCC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-]	ZINC000085552186	574048945	/nfs/dbraw/zinc/04/89/45/574048945.db2.gz	QDDLLFZOMVJQEQ-JVTZBYKYSA-N	-5	3	700.745	3.111	1	0	endogenous,in-man	KGAFHL
Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)([O-])OCc3cccc(-c4cccc5c4O[P@@](=O)(OC[C@@H]4C=C[C@H](n6cc(C)c(=O)[nH]c6=O)O4)OC5)c3[O-])O2)c(=O)[nH]c1=O	ZINC000095539407	562755035	/nfs/dbraw/zinc/75/50/35/562755035.db2.gz	VIBKWVOFDJOAKW-MQFSNDJISA-N	-2	3	800.607	3.351	1	0		KGAFHL
Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)([O-])OCc3cccc(-c4cccc5c4O[P@](=O)(OC[C@@H]4C=C[C@H](n6cc(C)c(=O)[nH]c6=O)O4)OC5)c3[O-])O2)c(=O)[nH]c1=O	ZINC000095539408	562755033	/nfs/dbraw/zinc/75/50/33/562755033.db2.gz	VIBKWVOFDJOAKW-NYYNXITLSA-N	-2	3	800.607	3.351	1	0		KGAFHL
CCC[C@@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000095582838	562772723	/nfs/dbraw/zinc/77/27/23/562772723.db2.gz	HDCQFGSWWKAJHS-UDKWMEDXSA-N	-3	3	586.546	3.276	1	0		KGAFHL
CCC[C@@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000095582838	562772722	/nfs/dbraw/zinc/77/27/22/562772722.db2.gz	HDCQFGSWWKAJHS-UDKWMEDXSA-N	-2	3	586.546	3.276	1	0		KGAFHL
C[C@@]1(Cc2ccc(P(=O)([O-])[O-])cc2)NC(=O)C[C@@H](c2ccc(CP(=O)([O-])[O-])cc2)/C=C/C[C@@H](Cc2cccc3ccccc32)CNC(=O)[C@H](CC(N)=O)NC1=O	ZINC000095606392	562782038	/nfs/dbraw/zinc/78/20/38/562782038.db2.gz	GPPWBJRNTGJGNA-QLYQVEQVSA-N	-4	3	804.774	3.207	1	0		KGAFHL
C[C@@]1(Cc2ccc(P(=O)([O-])[O-])cc2)NC(=O)C[C@H](c2ccc(CP(=O)([O-])[O-])cc2)/C=C/C[C@@H](Cc2cccc3ccccc32)CNC(=O)[C@H](CC(N)=O)NC1=O	ZINC000095606393	562782044	/nfs/dbraw/zinc/78/20/44/562782044.db2.gz	GPPWBJRNTGJGNA-OZUJGMETSA-N	-4	3	804.774	3.207	1	0		KGAFHL
COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])CP(=O)([O-])[O-])ccc3OP(=O)([O-])[O-])[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000095617128	562787865	/nfs/dbraw/zinc/78/78/65/562787865.db2.gz	UZFDLFVNHZEZJR-QGZVFWFLSA-N	-6	3	789.580	3.090	1	0		KGAFHL
COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])CP(=O)([O-])[O-])ccc3OP(=O)([O-])[O-])[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000095617129	562787872	/nfs/dbraw/zinc/78/78/72/562787872.db2.gz	UZFDLFVNHZEZJR-KRWDZBQOSA-N	-6	3	789.580	3.090	1	0		KGAFHL
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CP(=O)([O-])[O-])c(OC)cc2[C@@H](c2ccccc2)N1	ZINC000096270846	562793391	/nfs/dbraw/zinc/79/33/91/562793391.db2.gz	OMLUYEROOPDNHV-JWQCQUIFSA-N	-2	3	538.603	3.294	1	0		KGAFHL
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CNC(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1	ZINC000096270876	562793469	/nfs/dbraw/zinc/79/34/69/562793469.db2.gz	GBEUTSGBUHICLW-LOYHVIPDSA-N	-2	3	603.738	3.024	1	0		KGAFHL
O=C([O-])Cn1ncc2c1ncnc2Nc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000096914187	562800765	/nfs/dbraw/zinc/80/07/65/562800765.db2.gz	AMNNEJSLJNRAOB-UHFFFAOYSA-N	-2	3	503.338	3.218	1	0		KGAFHL
COc1c(N2CCN(Cc3oc(CCl)cc(=O)c3[O-])[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000096930188	562803198	/nfs/dbraw/zinc/80/31/98/562803198.db2.gz	MPYXQUQKKJUBCI-CYBMUJFWSA-N	-2	3	547.967	3.291	1	0		KGAFHL
O=c1c(C2=NS(=O)(=O)c3cccc(Br)c3[N-]2)c([O-])c2cccnc2n1Cc1ccccc1	ZINC000101055133	562808955	/nfs/dbraw/zinc/80/89/55/562808955.db2.gz	CFBIVXQQMNLCQX-UHFFFAOYSA-N	-2	3	511.357	3.474	1	0		KGAFHL
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)OC(C)(C)C)ccc3[N-]2)c([O-])c2cccnc21	ZINC000101061471	562808996	/nfs/dbraw/zinc/80/89/96/562808996.db2.gz	JZRJTXZRJNGADQ-UHFFFAOYSA-N	-2	3	542.614	3.430	1	0		KGAFHL
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NC(=O)C(F)(F)F)ccc3[N-]2)c([O-])c2cccnc21	ZINC000101085937	562809046	/nfs/dbraw/zinc/80/90/46/562809046.db2.gz	KNEKSMVWWZOOIM-UHFFFAOYSA-N	-2	3	523.493	3.210	1	0		KGAFHL
O=c1c(C2=NS(=O)(=O)c3cc(Br)ccc3[N-]2)c([O-])c2cccnc2n1Cc1ccccc1	ZINC000101085940	562809054	/nfs/dbraw/zinc/80/90/54/562809054.db2.gz	APFVBBDDEOYYOS-UHFFFAOYSA-N	-2	3	511.357	3.474	1	0		KGAFHL
CC1(C)[C@H]2CC[C@]1(S(=O)(=O)[N-][C@@H](Cc1ccc(-c3cccc(Nc4c(=O)c(=O)c4NC4CC4)c3)cc1)C(=O)[O-])C(=O)C2	ZINC000101120478	562809338	/nfs/dbraw/zinc/80/93/38/562809338.db2.gz	FWYCIUUIVROTKO-ULCKYHQRSA-N	-2	3	591.686	3.330	1	0		KGAFHL
O=S(=O)([N-][C@H]1CC[C@@H]([N-]S(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F	ZINC000101311384	562810293	/nfs/dbraw/zinc/81/02/93/562810293.db2.gz	CGGOQLAKOPWMIE-HDJSIYSDSA-N	-2	3	579.015	3.341	1	0		KGAFHL
O=S(=O)([N-][C@H]1CC[C@H]([N-]S(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F	ZINC000101311385	562810286	/nfs/dbraw/zinc/81/02/86/562810286.db2.gz	CGGOQLAKOPWMIE-OKILXGFUSA-N	-2	3	579.015	3.341	1	0		KGAFHL
COC(C)(C)CCn1c(=O)c(C2=Nc3ccc([N-]S(C)(=O)=O)cc3S(=O)(=O)C2)c([O-])c2cc(F)ccc21	ZINC000101658290	562811612	/nfs/dbraw/zinc/81/16/12/562811612.db2.gz	MHVJQLKSOYYJFZ-UHFFFAOYSA-N	-2	3	551.618	3.231	1	0		KGAFHL
CC(C)(Oc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cc(F)ccc3n(CCC3CC3)c1=O)[N-]2)C(=O)[O-]	ZINC000101995176	562812547	/nfs/dbraw/zinc/81/25/47/562812547.db2.gz	KRGWFTJXWQZJML-UHFFFAOYSA-N	-3	3	529.546	3.449	1	0		KGAFHL
COc1cnc(-c2cc(C(=O)[O-])n[nH]2)c2[n-]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c21	ZINC000116495710	562829410	/nfs/dbraw/zinc/82/94/10/562829410.db2.gz	VSABUOSQKAMULL-UHFFFAOYSA-N	-2	3	522.521	3.489	1	0		KGAFHL
CCn1cc(C(=O)[O-])c(=O)c2ccc(N3CCN(CCOc4cc([O-])c5c(c4)O[C@H](c4ccc(O)cc4)CC5=O)CC3)nc21	ZINC000169337457	562860033	/nfs/dbraw/zinc/86/00/33/562860033.db2.gz	LQAXTBPDUAWBML-SANMLTNESA-N	-2	3	600.628	3.433	1	0		KGAFHL
O=C([O-])[C@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCSC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000253633211	562882049	/nfs/dbraw/zinc/88/20/49/562882049.db2.gz	GMWGOKOUAIZYCL-KZTDQWPFSA-N	-3	3	553.589	3.460	1	0		KGAFHL
O=C([O-])[C@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCSC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000253633211	562882048	/nfs/dbraw/zinc/88/20/48/562882048.db2.gz	GMWGOKOUAIZYCL-KZTDQWPFSA-N	-2	3	553.589	3.460	1	0		KGAFHL
O=C([O-])[C@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCSC[C@H]2NC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000253633214	562882053	/nfs/dbraw/zinc/88/20/53/562882053.db2.gz	GMWGOKOUAIZYCL-QEFHDYNCSA-N	-3	3	553.589	3.460	1	0		KGAFHL
O=C([O-])[C@H]1CC=CC(O)=C1C(=O)c1ccc(C(=O)O[C@H]2CCCSC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000253633214	562882052	/nfs/dbraw/zinc/88/20/52/562882052.db2.gz	GMWGOKOUAIZYCL-QEFHDYNCSA-N	-2	3	553.589	3.460	1	0		KGAFHL
CSc1nc2ncnc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])c2cc1-c1ccc(OC(C)C)cc1	ZINC000299824632	562883308	/nfs/dbraw/zinc/88/33/08/562883308.db2.gz	BOUNGEFZSURKKX-UHFFFAOYSA-N	-4	3	500.410	3.252	1	0		KGAFHL
CSc1nc2ncnc(NCC(P(=O)([O-])[O-])P(=O)([O-])[O-])c2cc1-c1ccc(OC(C)C)cc1	ZINC000299828977	562884666	/nfs/dbraw/zinc/88/46/66/562884666.db2.gz	JSUAGZOAAZWZFK-UHFFFAOYSA-N	-4	3	514.437	3.294	1	0		KGAFHL
COc1ccc(-c2c(C(=O)NC3CCN(S(C)(=O)=O)CC3)noc2-c2cc(Cl)c([O-])cc2[O-])cc1	ZINC000299832682	562885919	/nfs/dbraw/zinc/88/59/19/562885919.db2.gz	KDSTWUUMLDUNDV-UHFFFAOYSA-N	-2	3	521.979	3.236	1	0		KGAFHL
CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CCP(=O)([O-])[O-])nn4)ccn32)n1	ZINC000299835249	562886817	/nfs/dbraw/zinc/88/68/17/562886817.db2.gz	WXRVOEDXNPHXRM-UHFFFAOYSA-N	-2	3	512.467	3.151	1	0		KGAFHL
CCN(CC)CCNC(=O)N=c1nc2ccc(-c3cnc(OC)c([N-]S(=O)(=O)c4ccc(Cl)cc4)c3)cn2[n-]1	ZINC000473097904	562897949	/nfs/dbraw/zinc/89/79/49/562897949.db2.gz	DHJDUPOSBIQOLR-UHFFFAOYSA-N	-2	3	573.079	3.139	1	0		KGAFHL
Cc1cc(C)c(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000003029983	561681463	/nfs/dbraw/zinc/68/14/63/561681463.db2.gz	LVSOPKINKUPOGQ-UHFFFAOYSA-N	-3	3	504.542	3.301	3	0		KGAFHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000003029983	561681462	/nfs/dbraw/zinc/68/14/62/561681462.db2.gz	LVSOPKINKUPOGQ-UHFFFAOYSA-N	-4	3	504.542	3.301	3	0		KGAFHL
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)[O-])cc1)O2	ZINC000066156965	562713878	/nfs/dbraw/zinc/71/38/78/562713878.db2.gz	GQQIDPYMWGUYFW-CUAXAMRHSA-N	-2	3	600.694	3.143	3	0		KGAFHL