smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000005085313	560200501	/nfs/dbraw/zinc/20/05/01/560200501.db2.gz	UREDLESXYCYDOH-DPQVKUGLSA-N	-1	3	585.562	1.426	1	10	in-vitro	KDCFHM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000005085313	560200500	/nfs/dbraw/zinc/20/05/00/560200500.db2.gz	UREDLESXYCYDOH-DPQVKUGLSA-N	-1	3	585.562	1.426	1	10	in-vitro	KDCFHM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O	ZINC000005085314	560200478	/nfs/dbraw/zinc/20/04/78/560200478.db2.gz	UREDLESXYCYDOH-ZFWXETDXSA-N	-1	3	585.562	1.426	1	10	in-vitro	KDCFHM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O	ZINC000005085314	560200476	/nfs/dbraw/zinc/20/04/76/560200476.db2.gz	UREDLESXYCYDOH-ZFWXETDXSA-N	-1	3	585.562	1.426	1	10	in-vitro	KDCFHM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O	ZINC000005085315	560200507	/nfs/dbraw/zinc/20/05/07/560200507.db2.gz	UREDLESXYCYDOH-VTGHWEFESA-N	-1	3	585.562	1.426	1	10	in-vitro	KDCFHM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O	ZINC000005085315	560200505	/nfs/dbraw/zinc/20/05/05/560200505.db2.gz	UREDLESXYCYDOH-VTGHWEFESA-N	-1	3	585.562	1.426	1	10	in-vitro	KDCFHM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O	ZINC000005085316	560200495	/nfs/dbraw/zinc/20/04/95/560200495.db2.gz	UREDLESXYCYDOH-VFEKEDFESA-N	-1	3	585.562	1.426	1	10	in-vitro	KDCFHM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O	ZINC000005085316	560200493	/nfs/dbraw/zinc/20/04/93/560200493.db2.gz	UREDLESXYCYDOH-VFEKEDFESA-N	-1	3	585.562	1.426	1	10	in-vitro	KDCFHM
CCOC(=O)CN[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000005520915	561696050	/nfs/dbraw/zinc/69/60/50/561696050.db2.gz	OTVLEINERQHWQO-VAEHAEPUSA-N	-1	3	613.616	1.223	1	10		KDCFHM
CCOC(=O)CN[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000005520915	561696049	/nfs/dbraw/zinc/69/60/49/561696049.db2.gz	OTVLEINERQHWQO-VAEHAEPUSA-N	-1	3	613.616	1.223	1	10		KDCFHM
CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2F)C1)C(=O)c1ccccc1C3=O	ZINC000005855534	561699813	/nfs/dbraw/zinc/69/98/13/561699813.db2.gz	NGJXJNTVSNDJSI-BYVHKUAASA-N	-1	3	516.474	1.002	1	10		KDCFHM
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2F)C1)C(=O)c1ccccc1C3=O	ZINC000005855534	561699812	/nfs/dbraw/zinc/69/98/12/561699812.db2.gz	NGJXJNTVSNDJSI-BYVHKUAASA-N	-1	3	516.474	1.002	1	10		KDCFHM
CCOC(=O)CN[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O	ZINC000026185137	561772551	/nfs/dbraw/zinc/77/25/51/561772551.db2.gz	OTVLEINERQHWQO-ITQCLZPYSA-N	-1	3	613.616	1.223	1	10		KDCFHM
CCOC(=O)CN[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O	ZINC000026185137	561772549	/nfs/dbraw/zinc/77/25/49/561772549.db2.gz	OTVLEINERQHWQO-ITQCLZPYSA-N	-1	3	613.616	1.223	1	10		KDCFHM
C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)[N-]OCc3ccccc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O	ZINC000026469381	561790282	/nfs/dbraw/zinc/79/02/82/561790282.db2.gz	QMFKSUUHCZNRLR-XROVYANXSA-N	-1	3	604.612	1.679	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1	ZINC000026475218	561790944	/nfs/dbraw/zinc/79/09/44/561790944.db2.gz	OYIWRKOSDGPKFD-MMNRRRESSA-N	-1	3	597.617	1.402	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1	ZINC000026475218	561790943	/nfs/dbraw/zinc/79/09/43/561790943.db2.gz	OYIWRKOSDGPKFD-MMNRRRESSA-N	-1	3	597.617	1.402	1	10		KDCFHM
CC(C)[C@H]([NH2+]Cc1cc(F)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S@@](C)=O)C(=O)[O-]	ZINC000026828810	561822516	/nfs/dbraw/zinc/82/25/16/561822516.db2.gz	RIRXDBNYHVAVMZ-JKOXRCHNSA-N	-1	3	535.638	1.711	1	10		KDCFHM
CC(C)[C@H]([NH2+]Cc1cc(F)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S@](C)=O)C(=O)[O-]	ZINC000026828815	561822504	/nfs/dbraw/zinc/82/25/04/561822504.db2.gz	RIRXDBNYHVAVMZ-CLHNSOOMSA-N	-1	3	535.638	1.711	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)c2cccc(N3C(=O)C=CC3=O)c2)[C@@H](O)[C@@H](C)O1	ZINC000027713259	561880013	/nfs/dbraw/zinc/88/00/13/561880013.db2.gz	YCFMRQGIVGBVLK-RKCCIZPHSA-N	-1	3	726.691	1.930	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)c2cccc(N3C(=O)C=CC3=O)c2)[C@@H](O)[C@@H](C)O1	ZINC000027713259	561880011	/nfs/dbraw/zinc/88/00/11/561880011.db2.gz	YCFMRQGIVGBVLK-RKCCIZPHSA-N	-1	3	726.691	1.930	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)Cc2ccccc2)[C@@H](O)[C@@H](C)O1	ZINC000027998534	561894307	/nfs/dbraw/zinc/89/43/07/561894307.db2.gz	QKCAEMBMXJTSLK-GKXHDEOZSA-N	-1	3	661.660	1.402	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)Cc2ccccc2)[C@@H](O)[C@@H](C)O1	ZINC000027998534	561894305	/nfs/dbraw/zinc/89/43/05/561894305.db2.gz	QKCAEMBMXJTSLK-GKXHDEOZSA-N	-1	3	661.660	1.402	1	10		KDCFHM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C=C4SC(N)=NC4=O)cc3)CC2)ccc1[O-]	ZINC000028013379	561896671	/nfs/dbraw/zinc/89/66/71/561896671.db2.gz	UWPVMQHETUQZJP-QPLWNTGLSA-N	-1	3	531.660	1.985	1	10		KDCFHM
CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+]C2CCN(c3ccc(C=C4SC(N)=NC4=O)cc3)CC2)ccc1[O-]	ZINC000028013385	561896858	/nfs/dbraw/zinc/89/68/58/561896858.db2.gz	UWPVMQHETUQZJP-ZUVVCWCJSA-N	-1	3	531.660	1.985	1	10		KDCFHM
COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(N)cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1[O-]	ZINC000028477798	561928740	/nfs/dbraw/zinc/92/87/40/561928740.db2.gz	MLPFLBBETCPBJZ-TVZIFOOBSA-N	-1	3	529.546	1.392	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](n2cc(CCO)nn2)[C@H](O)[C@H](C)O1	ZINC000028566728	561936454	/nfs/dbraw/zinc/93/64/54/561936454.db2.gz	OUIAGTUQFPVQIV-URAGMHASSA-N	-1	3	623.615	1.069	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](n2cc(CCO)nn2)[C@H](O)[C@H](C)O1	ZINC000028566728	561936452	/nfs/dbraw/zinc/93/64/52/561936452.db2.gz	OUIAGTUQFPVQIV-URAGMHASSA-N	-1	3	623.615	1.069	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](n2cc(CCCO)nn2)[C@H](O)[C@H](C)O1	ZINC000028566730	561936472	/nfs/dbraw/zinc/93/64/72/561936472.db2.gz	FIHFDQJUTYMLGF-XYFZUOAXSA-N	-1	3	637.642	1.459	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](n2cc(CCCO)nn2)[C@H](O)[C@H](C)O1	ZINC000028566730	561936470	/nfs/dbraw/zinc/93/64/70/561936470.db2.gz	FIHFDQJUTYMLGF-XYFZUOAXSA-N	-1	3	637.642	1.459	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](n2cc(CCCCO)nn2)[C@H](O)[C@H](C)O1	ZINC000028566732	561936477	/nfs/dbraw/zinc/93/64/77/561936477.db2.gz	FFRFOMGYGVQECY-PLCAQZSNSA-N	-1	3	651.669	1.849	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](n2cc(CCCCO)nn2)[C@H](O)[C@H](C)O1	ZINC000028566732	561936475	/nfs/dbraw/zinc/93/64/75/561936475.db2.gz	FFRFOMGYGVQECY-PLCAQZSNSA-N	-1	3	651.669	1.849	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](n2cc(CO)nn2)[C@H](O)[C@H](C)O1	ZINC000028567694	561936869	/nfs/dbraw/zinc/93/68/69/561936869.db2.gz	WZIJOEMPCXOPEN-VNSZZRIASA-N	-1	3	609.588	1.027	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](n2cc(CO)nn2)[C@H](O)[C@H](C)O1	ZINC000028567694	561936867	/nfs/dbraw/zinc/93/68/67/561936867.db2.gz	WZIJOEMPCXOPEN-VNSZZRIASA-N	-1	3	609.588	1.027	1	10		KDCFHM
Cc1cc(C)c(O)c([C@@H](CC(=O)[O-])NC(=O)CNC(=O)c2cc(N)cc(NC3=NC[C@@H](F)CN3)c2)c1	ZINC000028714310	561954990	/nfs/dbraw/zinc/95/49/90/561954990.db2.gz	URDBOWYEVUVRDS-LJQANCHMSA-N	-1	3	500.531	1.362	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(C)=O)[C@@H](O)[C@@H](C)O1	ZINC000029414315	562022523	/nfs/dbraw/zinc/02/25/23/562022523.db2.gz	UCEMIGLIQIYVAH-HHWUSBOOSA-N	-1	3	569.563	1.206	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(C)=O)[C@@H](O)[C@@H](C)O1	ZINC000029414315	562022521	/nfs/dbraw/zinc/02/25/21/562022521.db2.gz	UCEMIGLIQIYVAH-HHWUSBOOSA-N	-1	3	569.563	1.206	1	10		KDCFHM
C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)(C)C	ZINC000042804600	562088875	/nfs/dbraw/zinc/08/88/75/562088875.db2.gz	SWEJIDQNMMSTDX-RXJCABDTSA-N	-1	3	592.506	1.900	1	10		KDCFHM
C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)(C)C	ZINC000042804605	562088864	/nfs/dbraw/zinc/08/88/64/562088864.db2.gz	SWEJIDQNMMSTDX-NLRIXKHISA-N	-1	3	592.506	1.900	1	10		KDCFHM
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c(n[n-]c2[C@]2(O)c5ccccc5N(C)C2=O)C4=NCC3)cc1	ZINC000044031849	562651687	/nfs/dbraw/zinc/65/16/87/562651687.db2.gz	VWNQHWGBMSHUJK-HHHXNRCGSA-N	-1	3	527.562	1.907	1	10		KDCFHM
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c([n-]nc2[C@]2(O)c5ccccc5N(C)C2=O)C4=NCC3)cc1	ZINC000044031849	562651686	/nfs/dbraw/zinc/65/16/86/562651686.db2.gz	VWNQHWGBMSHUJK-HHHXNRCGSA-N	-1	3	527.562	1.907	1	10		KDCFHM
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c(n[n-]c2[C@@]2(O)c5ccccc5N(C)C2=O)C4=NCC3)cc1	ZINC000044031851	562651679	/nfs/dbraw/zinc/65/16/79/562651679.db2.gz	VWNQHWGBMSHUJK-MHZLTWQESA-N	-1	3	527.562	1.907	1	10		KDCFHM
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c([n-]nc2[C@@]2(O)c5ccccc5N(C)C2=O)C4=NCC3)cc1	ZINC000044031851	562651678	/nfs/dbraw/zinc/65/16/78/562651678.db2.gz	VWNQHWGBMSHUJK-MHZLTWQESA-N	-1	3	527.562	1.907	1	10		KDCFHM
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](Oc2cc([O-])c3c(c2)C(=O)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@@H]1O	ZINC000044404973	562656530	/nfs/dbraw/zinc/65/65/30/562656530.db2.gz	KCNQHDPLSQKCFV-QXXCCVGTSA-N	-1	3	500.456	1.530	1	10		KDCFHM
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1ccccc1	ZINC000044405703	562656691	/nfs/dbraw/zinc/65/66/91/562656691.db2.gz	YBVCOIGKIJCEQR-LMRPISFISA-N	-1	3	564.452	1.122	1	10		KDCFHM
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1ccccc1	ZINC000044405707	562656693	/nfs/dbraw/zinc/65/66/93/562656693.db2.gz	YBVCOIGKIJCEQR-LTVXJTSRSA-N	-1	3	564.452	1.122	1	10		KDCFHM
CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1ccccc1	ZINC000044405787	562656736	/nfs/dbraw/zinc/65/67/36/562656736.db2.gz	CNOUCVNOTIKTGY-SNVLBQPLSA-N	-1	3	578.479	1.510	1	10		KDCFHM
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1ccccc1	ZINC000044405792	562656750	/nfs/dbraw/zinc/65/67/50/562656750.db2.gz	CNOUCVNOTIKTGY-POCOHPOISA-N	-1	3	578.479	1.510	1	10		KDCFHM
CCOC(=O)CN(CC#N)[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000049735190	562673411	/nfs/dbraw/zinc/67/34/11/562673411.db2.gz	KPDKPIRUSCZADV-SIPOJWKHSA-N	-1	3	652.653	1.459	1	10		KDCFHM
CCOC(=O)CN(CC#N)[C@@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000049735190	562673410	/nfs/dbraw/zinc/67/34/10/562673410.db2.gz	KPDKPIRUSCZADV-SIPOJWKHSA-N	-1	3	652.653	1.459	1	10		KDCFHM
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)c2cc(OC)c([O-])c(OC)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1	ZINC000049793608	562685009	/nfs/dbraw/zinc/68/50/09/562685009.db2.gz	NJQRNAMEYKKLLB-KUIMDDQMSA-N	-1	3	548.497	1.030	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1I	ZINC000049864983	562689308	/nfs/dbraw/zinc/68/93/08/562689308.db2.gz	GCSBQVMWUNVMCU-WCCQUPQISA-N	-1	3	654.406	1.476	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1I	ZINC000049864983	562689307	/nfs/dbraw/zinc/68/93/07/562689307.db2.gz	GCSBQVMWUNVMCU-WCCQUPQISA-N	-1	3	654.406	1.476	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@@H](C)O1	ZINC000058596154	562700697	/nfs/dbraw/zinc/70/06/97/562700697.db2.gz	OYIWRKOSDGPKFD-OOVOFHBWSA-N	-1	3	597.617	1.402	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@@H](C)O1	ZINC000058596154	562700696	/nfs/dbraw/zinc/70/06/96/562700696.db2.gz	OYIWRKOSDGPKFD-OOVOFHBWSA-N	-1	3	597.617	1.402	1	10		KDCFHM
CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2F)C1)C(=O)c1ccccc1C3=O	ZINC000064512486	562706243	/nfs/dbraw/zinc/70/62/43/562706243.db2.gz	NGJXJNTVSNDJSI-VDKNAUBWSA-N	-1	3	516.474	1.002	1	10		KDCFHM
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2F)C1)C(=O)c1ccccc1C3=O	ZINC000064512486	562706242	/nfs/dbraw/zinc/70/62/42/562706242.db2.gz	NGJXJNTVSNDJSI-VDKNAUBWSA-N	-1	3	516.474	1.002	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000072138019	562728589	/nfs/dbraw/zinc/72/85/89/562728589.db2.gz	HHYBFIDBQVZLJL-LGZRNYCBSA-N	-1	3	599.633	1.194	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000072138020	562728573	/nfs/dbraw/zinc/72/85/73/562728573.db2.gz	HHYBFIDBQVZLJL-FGTOJQLDSA-N	-1	3	599.633	1.194	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@H](O)[C@H](N)[C@@H]1Br	ZINC000073370427	562738389	/nfs/dbraw/zinc/73/83/89/562738389.db2.gz	RNTSDANIDLGPLQ-BPOXRCSMSA-N	-1	3	606.422	1.402	1	10		KDCFHM
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCNC(=O)COc1cc([O-])c2c(c1)OC(c1ccc(O)c(O)c1)C(=O)C2=O	ZINC000084714607	562750988	/nfs/dbraw/zinc/75/09/88/562750988.db2.gz	RDBGOPDIMUUTST-POWSXZFQSA-N	-1	3	716.766	1.653	1	10		KDCFHM
COc1cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CCc3ccc(N)nc3)cc([O-])c1C2=O	ZINC000085568944	565144473	/nfs/dbraw/zinc/14/44/73/565144473.db2.gz	DQBMHQGKTCLKDY-CAQNPGQBSA-N	-1	3	672.691	1.098	1	10	biogenic,in-vitro	KDCFHM
CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(C)cc([O-])c1C2=O	ZINC000085568952	291703049	/nfs/dbraw/zinc/70/30/49/291703049.db2.gz	VIACESSOSARUCS-UQWSKINBSA-N	-1	3	594.617	1.206	1	10	biogenic,in-vitro	KDCFHM
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CC3(c4ccc(N)nc4)CCCC3)cc([O-])c1C2=O	ZINC000085568989	565144522	/nfs/dbraw/zinc/14/45/22/565144522.db2.gz	YZLYWJXBMPWEHN-SVRKAYTQSA-N	-1	3	606.628	1.387	1	10	biogenic,in-vitro	KDCFHM
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CC3(c4ccc(N)nc4)CCCCC3)cc([O-])c1C2=O	ZINC000085568993	291715626	/nfs/dbraw/zinc/71/56/26/291715626.db2.gz	VIBOMSMYDCFUEL-XFXFFQFUSA-N	-1	3	620.655	1.777	1	10	biogenic,in-vitro	KDCFHM
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CCc3ccccc3)cc([O-])c1C2=O	ZINC000085569014	560070100	/nfs/dbraw/zinc/07/01/00/560070100.db2.gz	MMFJVHDFNKCUSU-IVNHFIQVSA-N	-1	3	536.533	1.140	1	10	biogenic,in-vitro	KDCFHM
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C3CCCCC3)cc([O-])c1C2=O	ZINC000085569015	291715204	/nfs/dbraw/zinc/71/52/04/291715204.db2.gz	ONYGAPDZRKVGLJ-JUQDJKQWSA-N	-1	3	514.527	1.403	1	10	biogenic,in-vitro	KDCFHM
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C3CCCC3)cc([O-])c1C2=O	ZINC000085569018	291715202	/nfs/dbraw/zinc/71/52/02/291715202.db2.gz	IYIVUTATZKPWRC-RSUBKUIFSA-N	-1	3	500.500	1.013	1	10	biogenic,in-vitro	KDCFHM
O=C1c2ccccc2C(=O)c2c([O-])c3c(cc21)[C@H](c1ccccc1)CCOC[C@@H]1O[C@H](O3)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085593149	560065412	/nfs/dbraw/zinc/06/54/12/560065412.db2.gz	ZVWGYALFXZAQMM-SZOXWNNESA-N	-1	3	518.518	1.906	1	10	biogenic,in-vitro	KDCFHM
CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCCC3)c([O-])c1C2=O	ZINC000085593466	560065402	/nfs/dbraw/zinc/06/54/02/560065402.db2.gz	DZPVMQQNKWPLDA-YBLVTGAQSA-N	-1	3	556.564	1.839	1	10	biogenic,in-vitro	KDCFHM
CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCC3)c([O-])c1C2=O	ZINC000085593476	560065393	/nfs/dbraw/zinc/06/53/93/560065393.db2.gz	TTWQBXBCBBVPTI-MZZQEWAYSA-N	-1	3	542.537	1.449	1	10	biogenic,in-vitro	KDCFHM
CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCc3ccccc3)c([O-])c1C2=O	ZINC000085593490	560065423	/nfs/dbraw/zinc/06/54/23/560065423.db2.gz	GBWOJJCHNJFELU-CSTXGRMQSA-N	-1	3	592.597	1.967	1	10	biogenic,in-vitro	KDCFHM
CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c([O-])c1C2=O	ZINC000085593492	291692063	/nfs/dbraw/zinc/69/20/63/291692063.db2.gz	FXDZFRFOWYSGNW-ZKPPMWAVSA-N	-1	3	564.543	1.382	1	10	biogenic,in-vitro	KDCFHM
CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCC3)c([O-])c1C2=O	ZINC000085593511	560065030	/nfs/dbraw/zinc/06/50/30/560065030.db2.gz	KGUCOODVBDYQTD-FMVFFRGTSA-N	-1	3	512.511	1.957	1	10	biogenic,in-vitro	KDCFHM
CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)C(=O)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@@H]1OC(C)=O	ZINC000096900511	562796926	/nfs/dbraw/zinc/79/69/26/562796926.db2.gz	RHAXIGGQKXCFMB-ANXXBCORSA-N	-1	3	500.456	1.530	1	10		KDCFHM
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Oc3cc([O-])c4c(c3)C(=O)c3cc(C)cc(O)c3C4=O)O[C@H]2C)O[C@@H](C)[C@@H]1O	ZINC000096900514	562796935	/nfs/dbraw/zinc/79/69/35/562796935.db2.gz	ZVAOYJUIXGHAOO-JRTOFOEPSA-N	-1	3	730.672	1.523	1	10		KDCFHM
CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](Oc2cc([O-])c3c(c2)C(=O)c2cc(C)cc(O)c2C3=O)O[C@H]1C	ZINC000096901098	562797026	/nfs/dbraw/zinc/79/70/26/562797026.db2.gz	JSCVXZMYBMRSDK-KDGWTNKSSA-N	-1	3	500.456	1.530	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@@H](C)O1	ZINC000100374062	562806921	/nfs/dbraw/zinc/80/69/21/562806921.db2.gz	MNZPHZWBCGOICS-NIODZPTBSA-N	-1	3	555.580	1.632	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1	ZINC000105391299	562825204	/nfs/dbraw/zinc/82/52/04/562825204.db2.gz	OYIWRKOSDGPKFD-XVHPCQIXSA-N	-1	3	597.617	1.402	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1	ZINC000105391299	562825203	/nfs/dbraw/zinc/82/52/03/562825203.db2.gz	OYIWRKOSDGPKFD-XVHPCQIXSA-N	-1	3	597.617	1.402	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@@H](O)[C@H](C)O1	ZINC000136717926	562831237	/nfs/dbraw/zinc/83/12/37/562831237.db2.gz	QAFPIRVGDWNCDV-MJBWQQDNSA-N	-1	3	528.510	1.063	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@@H](O)[C@H](C)O1	ZINC000136717926	562831236	/nfs/dbraw/zinc/83/12/36/562831236.db2.gz	QAFPIRVGDWNCDV-MJBWQQDNSA-N	-1	3	528.510	1.063	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1	ZINC000137733303	562831521	/nfs/dbraw/zinc/83/15/21/562831521.db2.gz	MNZPHZWBCGOICS-ORRXYWJWSA-N	-1	3	555.580	1.632	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1	ZINC000138298582	562831838	/nfs/dbraw/zinc/83/18/38/562831838.db2.gz	QAFPIRVGDWNCDV-VGBVRHCVSA-N	-1	3	528.510	1.063	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1	ZINC000138298582	562831837	/nfs/dbraw/zinc/83/18/37/562831837.db2.gz	QAFPIRVGDWNCDV-VGBVRHCVSA-N	-1	3	528.510	1.063	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1	ZINC000169337506	562860064	/nfs/dbraw/zinc/86/00/64/562860064.db2.gz	QAFPIRVGDWNCDV-XSVJFENOSA-N	-1	3	528.510	1.063	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1	ZINC000169337506	562860063	/nfs/dbraw/zinc/86/00/63/562860063.db2.gz	QAFPIRVGDWNCDV-XSVJFENOSA-N	-1	3	528.510	1.063	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1	ZINC000169337508	562860075	/nfs/dbraw/zinc/86/00/75/562860075.db2.gz	QAFPIRVGDWNCDV-WWEKYXKCSA-N	-1	3	528.510	1.063	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1	ZINC000169337508	562860074	/nfs/dbraw/zinc/86/00/74/562860074.db2.gz	QAFPIRVGDWNCDV-WWEKYXKCSA-N	-1	3	528.510	1.063	1	10		KDCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1	ZINC000195431676	562871857	/nfs/dbraw/zinc/87/18/57/562871857.db2.gz	QAFPIRVGDWNCDV-YLNAWMKSSA-N	-1	3	528.510	1.063	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1	ZINC000195431676	562871856	/nfs/dbraw/zinc/87/18/56/562871856.db2.gz	QAFPIRVGDWNCDV-YLNAWMKSSA-N	-1	3	528.510	1.063	1	10		KDCFHM
CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2F)C1)C(=O)c1ccccc1C3=O	ZINC000299848864	562890346	/nfs/dbraw/zinc/89/03/46/562890346.db2.gz	NGJXJNTVSNDJSI-COMWGNNUSA-N	-1	3	516.474	1.002	1	10		KDCFHM
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2F)C1)C(=O)c1ccccc1C3=O	ZINC000299848864	562890345	/nfs/dbraw/zinc/89/03/45/562890345.db2.gz	NGJXJNTVSNDJSI-COMWGNNUSA-N	-1	3	516.474	1.002	1	10		KDCFHM
CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2F)C1)C(=O)c1ccccc1C3=O	ZINC000299848868	562890328	/nfs/dbraw/zinc/89/03/28/562890328.db2.gz	NGJXJNTVSNDJSI-FTJSSKRRSA-N	-1	3	516.474	1.002	1	10		KDCFHM
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2F)C1)C(=O)c1ccccc1C3=O	ZINC000299848868	562890327	/nfs/dbraw/zinc/89/03/27/562890327.db2.gz	NGJXJNTVSNDJSI-FTJSSKRRSA-N	-1	3	516.474	1.002	1	10		KDCFHM
CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2F)C1)C(=O)c1ccccc1C3=O	ZINC000299848871	562890336	/nfs/dbraw/zinc/89/03/36/562890336.db2.gz	NGJXJNTVSNDJSI-WFVJOYOKSA-N	-1	3	516.474	1.002	1	10		KDCFHM
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2F)C1)C(=O)c1ccccc1C3=O	ZINC000299848871	562890335	/nfs/dbraw/zinc/89/03/35/562890335.db2.gz	NGJXJNTVSNDJSI-WFVJOYOKSA-N	-1	3	516.474	1.002	1	10		KDCFHM
COc1c(=O)n(C)c(Cc2ccccc2)nc1C(=O)N1CCN(CCCNC(=O)c2ccc([O-])c(O)c2)CC1	ZINC000299855298	562891637	/nfs/dbraw/zinc/89/16/37/562891637.db2.gz	DKCZFZRXGXNPCM-UHFFFAOYSA-N	-1	3	535.601	1.369	1	10		KDCFHM
COc1c(=O)n(C)c(Cc2ccc(C)cc2)nc1C(=O)N1CCN(CCCNC(=O)c2cc(O)c([O-])c(O)c2)CC1	ZINC000299855524	562891674	/nfs/dbraw/zinc/89/16/74/562891674.db2.gz	FRPWWGBRIQHRRY-UHFFFAOYSA-N	-1	3	565.627	1.383	1	10		KDCFHM
COc1c(=O)n(C)c(Cc2ccccc2)nc1C(=O)N1CCN(CCCNC(=O)c2cc(O)c([O-])c(O)c2)CC1	ZINC000299857196	562892152	/nfs/dbraw/zinc/89/21/52/562892152.db2.gz	MHJFAWGOKJQHAE-UHFFFAOYSA-N	-1	3	551.600	1.074	1	10		KDCFHM
COc1c(=O)n(C)c(Cc2ccc(O)cc2)nc1C(=O)N1CCN(CCCNC(=O)c2ccc([O-])c(O)c2)CC1	ZINC000299858077	562892386	/nfs/dbraw/zinc/89/23/86/562892386.db2.gz	QAIANVFGMFWSMR-UHFFFAOYSA-N	-1	3	551.600	1.074	1	10		KDCFHM
COc1c(=O)n(C)c(Cc2ccc(F)cc2)nc1C(=O)N1CCN(CCCNC(=O)c2ccc([O-])c(O)c2)CC1	ZINC000299858795	562892527	/nfs/dbraw/zinc/89/25/27/562892527.db2.gz	UIKYCFRFIDGLEM-UHFFFAOYSA-N	-1	3	553.591	1.508	1	10		KDCFHM
COc1c(=O)n(C)c(Cc2ccc(F)cc2)nc1C(=O)N1CCN(CCCNC(=O)c2cc(O)c([O-])c(O)c2)CC1	ZINC000299859311	562892700	/nfs/dbraw/zinc/89/27/00/562892700.db2.gz	WYHWBFZHLPBORA-UHFFFAOYSA-N	-1	3	569.590	1.214	1	10		KDCFHM
COc1c(=O)n(C)c(Cc2ccc(Cl)cc2)nc1C(=O)N1CCN(CCCNC(=O)c2cc(O)c([O-])c(O)c2)CC1	ZINC000299860108	562892920	/nfs/dbraw/zinc/89/29/20/562892920.db2.gz	ZSYVHVMKDJSKFU-UHFFFAOYSA-N	-1	3	586.045	1.728	1	10		KDCFHM
COc1ccc([C@@H]2CC(=O)c3c(O)c(CN4CCN(CCN5CCOCC5)CC4)c([O-])cc3O2)cc1O	ZINC000653784841	562912307	/nfs/dbraw/zinc/91/23/07/562912307.db2.gz	FSQKCBPXDBXDTI-DEOSSOPVSA-N	-1	3	513.591	1.968	1	10		KDCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N(C)C)[C@H](O)[C@@H](C)O1	ZINC000095926482	562790336	/nfs/dbraw/zinc/79/03/36/562790336.db2.gz	MNZPHZWBCGOICS-JSZCGMPTSA-N	-1	3	555.580	1.632	3	10		KDCFHM