smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1N1CCN(CCCn2c([O-])nc3cc(-c4ccccc4)[nH]c3c2=O)CC1	ZINC000013641877	562980313	/nfs/dbraw/zinc/98/03/13/562980313.db2.gz	BSWNYFHBEXMWCO-UHFFFAOYSA-N	-1	1	459.550	3.318	1	0		JGAFMM
O=C(CCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2ccccc2)CC1	ZINC000013725910	562984762	/nfs/dbraw/zinc/98/47/62/562984762.db2.gz	QFDCJXWKVLYHPR-UHFFFAOYSA-N	-1	1	459.550	3.298	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3O)[nH]c2c1	ZINC000014957019	563007773	/nfs/dbraw/zinc/00/77/73/563007773.db2.gz	KLIWSPNZLMZLEF-AWEZNQCLSA-N	-1	1	459.462	3.112	1	0		JGAFMM
C[N@H+]1CCC[C@H]1CCNC(=O)c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964798	563008974	/nfs/dbraw/zinc/00/89/74/563008974.db2.gz	RTHIORZAORGWSC-SFHVURJKSA-N	-1	1	485.606	3.279	1	0		JGAFMM
COc1cc([C@H]2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2[O-])cc(OC)c1OC	ZINC000017222193	563013918	/nfs/dbraw/zinc/01/39/18/563013918.db2.gz	QDLCGZDOMXNXPY-LJQANCHMSA-N	-1	1	454.508	3.394	1	0		JGAFMM
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1	ZINC000026648017	563031935	/nfs/dbraw/zinc/03/19/35/563031935.db2.gz	XEBFRAHAFJFESB-UHFFFAOYSA-N	-1	1	463.513	3.047	1	0		JGAFMM
NC(N)=NOCCOc1ccc2[nH]c(C(=O)N[C@@H](CC(=O)[O-])c3cc(Cl)cc(Cl)c3)cc2c1	ZINC000028381018	563062881	/nfs/dbraw/zinc/06/28/81/563062881.db2.gz	RGILOFKIJFTNCT-KRWDZBQOSA-N	-1	1	494.335	3.214	1	0		JGAFMM
COc1ccc([N-]S(C)(=O)=O)c(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c1	ZINC000028525977	563067865	/nfs/dbraw/zinc/06/78/65/563067865.db2.gz	HNDQDHFOQGYBFL-UHFFFAOYSA-N	-1	1	451.976	3.115	1	0		JGAFMM
CSCC[C@H](NC(=O)c1cccc(CN(Cc2cnc[nH]2)C(=O)c2ccccc2)c1)C(=O)[O-]	ZINC000029570894	563107725	/nfs/dbraw/zinc/10/77/25/563107725.db2.gz	FFPUVADUWGYOLM-NRFANRHFSA-N	-1	1	466.563	3.188	1	0		JGAFMM
CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(=O)[O-])cn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1	ZINC000053026049	563204985	/nfs/dbraw/zinc/20/49/85/563204985.db2.gz	JRYPTUMSBBTJMS-UHFFFAOYSA-N	-1	1	496.571	3.463	1	0		JGAFMM
NC(N)=NOCCOc1ccc2[nH]c(C(=O)N[C@H](CC(=O)[O-])c3cc(Cl)cc(Cl)c3)cc2c1	ZINC000028381025	563062920	/nfs/dbraw/zinc/06/29/20/563062920.db2.gz	RGILOFKIJFTNCT-QGZVFWFLSA-N	-1	1	494.335	3.214	1	0		JGAFMM
C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)(C)C)C(=O)[O-]	ZINC000040863241	563150484	/nfs/dbraw/zinc/15/04/84/563150484.db2.gz	KRSCQXLHMCGLOU-ISHWALGHSA-N	-1	1	470.614	3.083	1	0		JGAFMM
O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CCN(Cc5ccc(F)cc5)CC4)cc3cc-2[n-]1	ZINC000003783581	562927876	/nfs/dbraw/zinc/92/78/76/562927876.db2.gz	PWUPCUNTZWNFBS-UHFFFAOYSA-N	-1	1	498.580	3.392	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)ccc4O)c3O)[nH]c2c1	ZINC000014956756	563007623	/nfs/dbraw/zinc/00/76/23/563007623.db2.gz	DYRLXWPGPHQSRF-ZDUSSCGKSA-N	-1	1	478.436	3.374	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CO)c3O)[nH]c2c1	ZINC000014957054	563007769	/nfs/dbraw/zinc/00/77/69/563007769.db2.gz	BUBSNNUJBMVCTO-MRXNPFEDSA-N	-1	1	474.473	3.022	1	0		JGAFMM
CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(F)cc1)N[C@H](C)C(=O)[O-])C(=O)Nc1ccccc1	ZINC000026490119	563028478	/nfs/dbraw/zinc/02/84/78/563028478.db2.gz	WUSMUBXGTIYNCE-WTNAPCKOSA-N	-1	1	457.546	3.359	1	0		JGAFMM
Cc1ccc(S(=O)(=O)Nc2ccc(OCCCNc3nc(N)[n-]c(=O)c3N=O)cc2)cc1	ZINC000027733261	563050802	/nfs/dbraw/zinc/05/08/02/563050802.db2.gz	XYZLFVCQNWLBJR-UHFFFAOYSA-N	-1	1	458.500	3.153	1	0		JGAFMM
O=c1c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2n1Cc1nn[n-]n1	ZINC000028523351	563066815	/nfs/dbraw/zinc/06/68/15/563066815.db2.gz	SAUCOGITCIJPAS-UHFFFAOYSA-N	-1	1	465.819	3.143	1	0		JGAFMM
CC(=O)c1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC(C)C)c1=O)N2	ZINC000029128781	563096503	/nfs/dbraw/zinc/09/65/03/563096503.db2.gz	UWKJBHGCJWYBBF-UHFFFAOYSA-N	-1	1	486.575	3.487	1	0		JGAFMM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]CCc1ccccc1)CN(Cc1cccnc1)CC2	ZINC000045302259	563186091	/nfs/dbraw/zinc/18/60/91/563186091.db2.gz	VDXMRJDAHJIUHS-UHFFFAOYSA-N	-1	1	471.604	3.009	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc(C[C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)ccc4O)c3O)[nH]c2c1	ZINC000028572590	563071307	/nfs/dbraw/zinc/07/13/07/563071307.db2.gz	JENRZODLBJIWCK-ZDUSSCGKSA-N	-1	1	492.463	3.449	1	0		JGAFMM
O=C1NC(=O)/C(=C\NCc2ccc(-c3ccccn3)c([O-])c2)c2cc(I)ccc21	ZINC000040980559	563162540	/nfs/dbraw/zinc/16/25/40/563162540.db2.gz	YAHWXTXIQYBMGR-PDGQHHTCSA-N	-1	1	497.292	3.460	1	0		JGAFMM
CCOC(=O)C1=C(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[N-]c2ccccc2N=C1CC	ZINC000009562949	562956623	/nfs/dbraw/zinc/95/66/23/562956623.db2.gz	JMJUAIHYDLHIPT-UHFFFAOYSA-N	-1	1	470.551	3.050	1	0		JGAFMM
NS(=O)(=O)c1ccc(Nc2cc(-c3cccc([N-]S(=O)(=O)c4ccccc4)c3)[nH]n2)cc1	ZINC000013538193	562972921	/nfs/dbraw/zinc/97/29/21/562972921.db2.gz	QPKLKELWAIIBCT-UHFFFAOYSA-N	-1	1	469.548	3.269	1	0		JGAFMM
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(Cc2ccc(Cl)cc2)CC1	ZINC000013833408	563000495	/nfs/dbraw/zinc/00/04/95/563000495.db2.gz	USXRHYYORCXRFN-UHFFFAOYSA-N	-1	1	494.983	3.354	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(CO)c4)c3O)[nH]c2c1	ZINC000014956822	563007658	/nfs/dbraw/zinc/00/76/58/563007658.db2.gz	VJFXQCZDVMQZRU-KRWDZBQOSA-N	-1	1	474.473	3.022	1	0		JGAFMM
O=C([O-])[C@@H]1CN(CCC[P@@](=O)([O-])O)CC[NH+]1CCC=C(c1ccccc1)c1ccccc1	ZINC000026737335	563034517	/nfs/dbraw/zinc/03/45/17/563034517.db2.gz	XYSDPRGSQBVBTL-QHCPKHFHSA-N	-1	1	458.495	3.147	1	0		JGAFMM
O=C([O-])[C@@H]1CN(CCCP(=O)([O-])O)CC[N@@H+]1CCC=C(c1ccccc1)c1ccccc1	ZINC000026737335	563034518	/nfs/dbraw/zinc/03/45/18/563034518.db2.gz	XYSDPRGSQBVBTL-QHCPKHFHSA-N	-1	1	458.495	3.147	1	0		JGAFMM
O=C([O-])[C@@H]1CN(CCCP(=O)([O-])O)CC[N@H+]1CCC=C(c1ccccc1)c1ccccc1	ZINC000026737335	563034519	/nfs/dbraw/zinc/03/45/19/563034519.db2.gz	XYSDPRGSQBVBTL-QHCPKHFHSA-N	-1	1	458.495	3.147	1	0		JGAFMM
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)[O-]	ZINC000026837657	563036660	/nfs/dbraw/zinc/03/66/60/563036660.db2.gz	ARKCCSLVZRHANZ-PXNSSMCTSA-N	-1	1	469.339	3.094	1	0		JGAFMM
COc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3cccs3)nn(CCC(C)C)c1=O)N2	ZINC000029128629	563096439	/nfs/dbraw/zinc/09/64/39/563096439.db2.gz	WDUGRIUDFIWVLZ-UHFFFAOYSA-N	-1	1	474.564	3.293	1	0		JGAFMM
COc1ccc(S(=O)(=O)N2CCc3cccc([N-]S(=O)(=O)c4ccc(F)cc4)c32)cc1	ZINC000040764296	563148269	/nfs/dbraw/zinc/14/82/69/563148269.db2.gz	SDEFBLQPTUNCQL-UHFFFAOYSA-N	-1	1	462.524	3.387	1	0		JGAFMM
CC[C@@H](O)c1cc([O-])c2c(=O)c3c(cc-2o1)O[C@@](C)(CCc1ccc(N)c(CCOC)c1)[C@H](O)C3	ZINC000085593546	560065134	/nfs/dbraw/zinc/06/51/34/560065134.db2.gz	BNSQCPNBHUAJHA-BRBPODBZSA-N	-1	1	483.561	3.400	1	0	biogenic,in-vitro	JGAFMM
CC(C)(O)[C@H]1Cc2c(cc3occ(-c4ccc5c(c4O)C[C@@H](C(C)(C)O)O5)c([O-])c-3c2=O)O1	ZINC000013864658	563003989	/nfs/dbraw/zinc/00/39/89/563003989.db2.gz	BVFVJUGNDWHJBT-RBUKOAKNSA-N	-1	1	454.475	3.020	1	0		JGAFMM
CC(C)(O)[C@H]1Cc2c(cc3occ(-c4ccc5c(c4O)C[C@@H](C(C)(C)O)O5)c(=O)c3c2[O-])O1	ZINC000013864658	563003992	/nfs/dbraw/zinc/00/39/92/563003992.db2.gz	BVFVJUGNDWHJBT-RBUKOAKNSA-N	-1	1	454.475	3.020	1	0		JGAFMM
CC(C)(O)[C@@H]1Cc2c(ccc(-c3coc4cc5c(c(=O)c-4c3[O-])C[C@@H](C(C)(C)O)O5)c2O)O1	ZINC000013864660	563004068	/nfs/dbraw/zinc/00/40/68/563004068.db2.gz	BVFVJUGNDWHJBT-OALUTQOASA-N	-1	1	454.475	3.020	1	0		JGAFMM
CC(C)(O)[C@@H]1Cc2c(ccc(-c3coc4cc5c(c([O-])c4c3=O)C[C@@H](C(C)(C)O)O5)c2O)O1	ZINC000013864660	563004070	/nfs/dbraw/zinc/00/40/70/563004070.db2.gz	BVFVJUGNDWHJBT-OALUTQOASA-N	-1	1	454.475	3.020	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(O)c4)c3O)[nH]c2c1	ZINC000014956925	563007781	/nfs/dbraw/zinc/00/77/81/563007781.db2.gz	AQESQZZCMQJOJU-INIZCTEOSA-N	-1	1	460.446	3.235	1	0		JGAFMM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(C(=O)[O-])cc2)ccc1O	ZINC000026828091	563036084	/nfs/dbraw/zinc/03/60/84/563036084.db2.gz	HBBDVXPPYOLOKQ-OFNKIYASSA-N	-1	1	470.547	3.069	1	0		JGAFMM
O=C(CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC[P@@](=O)([O-])O)OCc1ccccc1	ZINC000027556085	563046366	/nfs/dbraw/zinc/04/63/66/563046366.db2.gz	AXESDPRCBYMGGU-XMMPIXPASA-N	-1	1	496.500	3.239	1	0		JGAFMM
O=C(CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-])OCc1ccccc1	ZINC000027556085	563046367	/nfs/dbraw/zinc/04/63/67/563046367.db2.gz	AXESDPRCBYMGGU-XMMPIXPASA-N	-1	1	496.500	3.239	1	0		JGAFMM
Cc1cc(COc2ccc([C@]3(N4CCCCC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1	ZINC000028475713	563065909	/nfs/dbraw/zinc/06/59/09/563065909.db2.gz	CPNHPERKWKQFHI-UHFFFAOYSA-N	-1	1	458.518	3.374	1	0		JGAFMM
C[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](OS(=O)(=O)[O-])CC[C@@]12C	ZINC000040430058	563143560	/nfs/dbraw/zinc/14/35/60/563143560.db2.gz	KBCJFOUKILFACB-IOJUAHGHSA-N	-1	1	485.643	3.283	1	0		JGAFMM
CCCCN1C(=O)[C@@H](CC(=O)[O-])NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2	ZINC000053244169	563205433	/nfs/dbraw/zinc/20/54/33/563205433.db2.gz	PQDGHEFJNAQBCC-HSZRJFAPSA-N	-1	1	479.577	3.415	1	0		JGAFMM
O=C1C=C[C@H](O)[C@H]([C@H](O)[C@@H](c2ccccc2)c2c([O-])cc3c(c2O)C(=O)C[C@@H](c2ccccc2)O3)O1	ZINC000095911781	560057902	/nfs/dbraw/zinc/05/79/02/560057902.db2.gz	ZOTIODGSKVLBQV-NUNLBYKESA-N	-1	1	488.492	3.140	1	0	biogenic,in-vitro	JGAFMM
COCCc1cc([C@@H]2CC[C@@]3(O)Cc4c(cc5oc(CO)cc([O-])c-5c4=O)O[C@@]3(C)C2)ccc1N	ZINC000085593531	560065197	/nfs/dbraw/zinc/06/51/97/560065197.db2.gz	RPUPPTHPJHBQKW-FBYAJWIBSA-N	-1	1	481.545	3.154	1	0	biogenic,in-vitro	JGAFMM
COCCc1cc([C@@H]2CC[C@@]3(O)Cc4c([O-])c5c(=O)cc(CO)oc5cc4O[C@@]3(C)C2)ccc1N	ZINC000085593531	560065198	/nfs/dbraw/zinc/06/51/98/560065198.db2.gz	RPUPPTHPJHBQKW-FBYAJWIBSA-N	-1	1	481.545	3.154	1	0	biogenic,in-vitro	JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4O)c3O)[nH]c2c1	ZINC000014956794	563007599	/nfs/dbraw/zinc/00/75/99/563007599.db2.gz	ZWPGTVHFMUKOEV-AWEZNQCLSA-N	-1	1	460.446	3.235	1	0		JGAFMM
N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000026836113	563036523	/nfs/dbraw/zinc/03/65/23/563036523.db2.gz	OAEFNRJURZVLAS-PXNSSMCTSA-N	-1	1	469.339	3.094	1	0		JGAFMM
Cc1nc(C)c(C(=O)N2CCCC[C@]2(C)C2=NC(C(=O)NCc3ccc(F)cc3)C(=O)C(=O)[N-]2)s1	ZINC000043013352	563164330	/nfs/dbraw/zinc/16/43/30/563164330.db2.gz	ICPPCODEZYGZTO-XMMPIXPASA-N	-1	1	499.568	3.159	1	0		JGAFMM
CN(C)c1ccc([C@H]2CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C23C(=O)[N-]C(=S)NC3=O)cc1	ZINC000001662048	562923068	/nfs/dbraw/zinc/92/30/68/562923068.db2.gz	JYTKQJHQBQQQLJ-OYRHEFFESA-N	-1	1	464.591	3.407	1	0		JGAFMM
O=C1[N-]C(=O)C(=C2CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccccc32)S1	ZINC000003630151	562927408	/nfs/dbraw/zinc/92/74/08/562927408.db2.gz	SZOYWQLWMBBAOH-PEZBUJJGSA-N	-1	1	465.350	3.348	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(CO)c4)c3O)[nH]c2c1	ZINC000014956818	563007615	/nfs/dbraw/zinc/00/76/15/563007615.db2.gz	VJFXQCZDVMQZRU-QGZVFWFLSA-N	-1	1	474.473	3.022	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(O)cc4)c3O)[nH]c2c1	ZINC000014957071	563007949	/nfs/dbraw/zinc/00/79/49/563007949.db2.gz	VWHRLIBRGCHQPR-INIZCTEOSA-N	-1	1	460.446	3.235	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc(C[C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)ccc4O)c3O)[nH]c2c1	ZINC000028572591	563071351	/nfs/dbraw/zinc/07/13/51/563071351.db2.gz	JENRZODLBJIWCK-CYBMUJFWSA-N	-1	1	492.463	3.449	1	0		JGAFMM
CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2[O-])CC1	ZINC000036184893	563123782	/nfs/dbraw/zinc/12/37/82/563123782.db2.gz	GRBPCANVVVAEQY-UHFFFAOYSA-N	-1	1	455.565	3.443	1	0		JGAFMM
N=c1oc2cc([O-])ccc2cc1C(=O)NCCCCCCNC(=O)c1cc2ccc(O)cc2oc1=N	ZINC000049089524	563201928	/nfs/dbraw/zinc/20/19/28/563201928.db2.gz	WGQLRTMCIVQULX-UHFFFAOYSA-N	-1	1	490.516	3.269	1	0		JGAFMM
CCOC(=O)CN(C(=O)CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)C1CCCCC1	ZINC000013725668	562984811	/nfs/dbraw/zinc/98/48/11/562984811.db2.gz	KGPRGRZUQMYFDW-UHFFFAOYSA-N	-1	1	454.527	3.288	1	0		JGAFMM
CCCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746906	562988223	/nfs/dbraw/zinc/98/82/23/562988223.db2.gz	LKUAPKYGZSSJEK-WDJPJFJCSA-N	-1	1	454.523	3.182	1	0		JGAFMM
CC(C)(O)[C@H]1Cc2c(ccc(-c3coc4cc5c(c(=O)c-4c3[O-])C[C@H](C(C)(C)O)O5)c2O)O1	ZINC000013864659	563004044	/nfs/dbraw/zinc/00/40/44/563004044.db2.gz	BVFVJUGNDWHJBT-RTBURBONSA-N	-1	1	454.475	3.020	1	0		JGAFMM
CC(C)(O)[C@H]1Cc2c(ccc(-c3coc4cc5c(c([O-])c4c3=O)C[C@H](C(C)(C)O)O5)c2O)O1	ZINC000013864659	563004045	/nfs/dbraw/zinc/00/40/45/563004045.db2.gz	BVFVJUGNDWHJBT-RTBURBONSA-N	-1	1	454.475	3.020	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccc(O)cc4)c3O)[nH]c2c1	ZINC000014957067	563007932	/nfs/dbraw/zinc/00/79/32/563007932.db2.gz	VWHRLIBRGCHQPR-MRXNPFEDSA-N	-1	1	460.446	3.235	1	0		JGAFMM
O=C([O-])[C@H]1CN(CCC[P@@](=O)([O-])O)CC[NH+]1CCC=C(c1ccccc1)c1ccccc1	ZINC000026737340	563034532	/nfs/dbraw/zinc/03/45/32/563034532.db2.gz	XYSDPRGSQBVBTL-HSZRJFAPSA-N	-1	1	458.495	3.147	1	0		JGAFMM
O=C([O-])[C@H]1CN(CCCP(=O)([O-])O)CC[N@@H+]1CCC=C(c1ccccc1)c1ccccc1	ZINC000026737340	563034533	/nfs/dbraw/zinc/03/45/33/563034533.db2.gz	XYSDPRGSQBVBTL-HSZRJFAPSA-N	-1	1	458.495	3.147	1	0		JGAFMM
O=C([O-])[C@H]1CN(CCCP(=O)([O-])O)CC[N@H+]1CCC=C(c1ccccc1)c1ccccc1	ZINC000026737340	563034534	/nfs/dbraw/zinc/03/45/34/563034534.db2.gz	XYSDPRGSQBVBTL-HSZRJFAPSA-N	-1	1	458.495	3.147	1	0		JGAFMM
COc1cc2ccc(C(C)(C)C)nc2c(N(C)CCCNC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])c1	ZINC000028641219	563072391	/nfs/dbraw/zinc/07/23/91/563072391.db2.gz	MVMGWDAFJNBSDF-IBGZPJMESA-N	-1	1	482.585	3.085	1	0		JGAFMM
C[C@H]1C[N@@H+](C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1	ZINC000029126136	563095083	/nfs/dbraw/zinc/09/50/83/563095083.db2.gz	BASSZBBHUWOXEB-XENOMVGCSA-N	-1	1	496.604	3.285	1	0		JGAFMM
CN(c1c2c(c([O-])c3ncccc31)C(=O)N(Cc1cc(Cl)c(F)cc1F)C2)S(C)(=O)=O	ZINC000035078402	563118873	/nfs/dbraw/zinc/11/88/73/563118873.db2.gz	NOOXOJVRDAFYDD-UHFFFAOYSA-N	-1	1	467.881	3.424	1	0		JGAFMM
O=C(NCCc1ccccc1)c1c[n-]c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O	ZINC000049807951	563204259	/nfs/dbraw/zinc/20/42/59/563204259.db2.gz	YWRYEYSKFQNSQZ-UHFFFAOYSA-N	-1	1	487.581	3.248	1	0		JGAFMM
COc1cc([C@@H]2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2[O-])cc(OC)c1OC	ZINC000005852684	562935622	/nfs/dbraw/zinc/93/56/22/562935622.db2.gz	QDLCGZDOMXNXPY-IBGZPJMESA-N	-1	1	454.508	3.394	1	0		JGAFMM
Cc1nc(C(=O)[O-])c2n1-c1ccccc1[C@@](c1ccccc1)([C@H](Oc1nc(C)cc(C)n1)C(=O)[O-])[NH2+]C2	ZINC000013561031	562975507	/nfs/dbraw/zinc/97/55/07/562975507.db2.gz	JGCMJLQTOLPTCY-KCWPFWIISA-N	-1	1	499.527	3.165	1	0		JGAFMM
O=C(Nc1ccc(Cl)cc1)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2nn[n-]n2)C1=O	ZINC000013732637	562985458	/nfs/dbraw/zinc/98/54/58/562985458.db2.gz	XSNMNVFMTJHOOS-QFIPXVFZSA-N	-1	1	486.923	3.385	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)ccc4O)c3O)[nH]c2c1	ZINC000014956753	563007637	/nfs/dbraw/zinc/00/76/37/563007637.db2.gz	DYRLXWPGPHQSRF-CYBMUJFWSA-N	-1	1	478.436	3.374	1	0		JGAFMM
CN(Cc1ccccc1)[C@@H]1CCCCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979466	563010913	/nfs/dbraw/zinc/01/09/13/563010913.db2.gz	AETUAHHDGSYTND-HXUWFJFHSA-N	-1	1	450.514	3.375	1	0		JGAFMM
COCOc1cc([O-])c2c(c1)oc(-c1ccc(OCOC)c(OCOC)c1)c(OCOC)c2=O	ZINC000015974666	563012795	/nfs/dbraw/zinc/01/27/95/563012795.db2.gz	PQDLPSCRBYSFMO-UHFFFAOYSA-N	-1	1	478.450	3.096	3	0		JGAFMM
CN(c1c2c(c([O-])c3ncc(Cc4ccc(F)c(Cl)c4)cc31)C(=O)N(C)C2)S(C)(=O)=O	ZINC000040863357	563150542	/nfs/dbraw/zinc/15/05/42/563150542.db2.gz	OXVUJFNJJBBQAM-UHFFFAOYSA-N	-1	1	463.918	3.305	1	0		JGAFMM
CCCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2	ZINC000053244167	563205429	/nfs/dbraw/zinc/20/54/29/563205429.db2.gz	PQDGHEFJNAQBCC-QHCPKHFHSA-N	-1	1	479.577	3.415	1	0		JGAFMM
C[C@H](Oc1ccccc1Cl)C(=O)Nn1c(=O)cc([O-])n(-c2ccc(Cl)cc2)c1=S	ZINC000001863327	562923877	/nfs/dbraw/zinc/92/38/77/562923877.db2.gz	VBIXKRWOKIDSTJ-NSHDSACASA-N	-1	1	452.319	3.342	1	0		JGAFMM
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nn1c([O-])cc(=O)n(-c2ccccc2)c1=S	ZINC000001863328	562923941	/nfs/dbraw/zinc/92/39/41/562923941.db2.gz	CFEFNWUCQQUWEK-NSHDSACASA-N	-1	1	452.319	3.342	1	0		JGAFMM
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nn1c(=O)cc([O-])n(-c2ccccc2)c1=S	ZINC000001863328	562923942	/nfs/dbraw/zinc/92/39/42/562923942.db2.gz	CFEFNWUCQQUWEK-NSHDSACASA-N	-1	1	452.319	3.342	1	0		JGAFMM
CC(C)(O)[C@H]1Cc2c(ccc(-c3coc4cc5c(c(=O)c-4c3[O-])C[C@@H](C(C)(C)O)O5)c2O)O1	ZINC000013864661	563004013	/nfs/dbraw/zinc/00/40/13/563004013.db2.gz	BVFVJUGNDWHJBT-MOPGFXCFSA-N	-1	1	454.475	3.020	1	0		JGAFMM
CC(C)(O)[C@H]1Cc2c(ccc(-c3coc4cc5c(c([O-])c4c3=O)C[C@@H](C(C)(C)O)O5)c2O)O1	ZINC000013864661	563004015	/nfs/dbraw/zinc/00/40/15/563004015.db2.gz	BVFVJUGNDWHJBT-MOPGFXCFSA-N	-1	1	454.475	3.020	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4O)c3O)[nH]c2c1	ZINC000014956790	563007619	/nfs/dbraw/zinc/00/76/19/563007619.db2.gz	ZWPGTVHFMUKOEV-CQSZACIVSA-N	-1	1	460.446	3.235	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CO)c3O)[nH]c2c1	ZINC000014957058	563007757	/nfs/dbraw/zinc/00/77/57/563007757.db2.gz	BUBSNNUJBMVCTO-INIZCTEOSA-N	-1	1	474.473	3.022	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(N)c4)c3O)[nH]c2c1	ZINC000014956864	563007817	/nfs/dbraw/zinc/00/78/17/563007817.db2.gz	IIMYBQWIPLDUKU-INIZCTEOSA-N	-1	1	459.462	3.112	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(O)c4)c3O)[nH]c2c1	ZINC000014956921	563007829	/nfs/dbraw/zinc/00/78/29/563007829.db2.gz	AQESQZZCMQJOJU-MRXNPFEDSA-N	-1	1	460.446	3.235	1	0		JGAFMM
CN(Cc1ccccc1)[C@H]1CCCCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000014979469	563010971	/nfs/dbraw/zinc/01/09/71/563010971.db2.gz	AETUAHHDGSYTND-FQEVSTJZSA-N	-1	1	450.514	3.375	1	0		JGAFMM
O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2OCc2nn[n-]n2)c1CCO	ZINC000028522370	563066553	/nfs/dbraw/zinc/06/65/53/563066553.db2.gz	ZBROYXOLDTUEKA-UHFFFAOYSA-N	-1	1	465.819	3.494	1	0		JGAFMM
COc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])n(CCC(C)C)nc(-c3ccccc3)c1=O)N2	ZINC000029128056	563096026	/nfs/dbraw/zinc/09/60/26/563096026.db2.gz	HTTWNUWLEOXVKB-UHFFFAOYSA-N	-1	1	468.535	3.232	1	0	in-vivo	JGAFMM
COc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c(-c3ccccc3)nn(CCC(C)C)c1=O)N2	ZINC000029128056	563096027	/nfs/dbraw/zinc/09/60/27/563096027.db2.gz	HTTWNUWLEOXVKB-UHFFFAOYSA-N	-1	1	468.535	3.232	1	0	in-vivo	JGAFMM
CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O)C(=O)[O-]	ZINC000029215785	563098707	/nfs/dbraw/zinc/09/87/07/563098707.db2.gz	KSSHTSOSCFKFRS-VJBWXMMDSA-N	-1	1	484.641	3.226	1	0		JGAFMM
Cc1nc(C)c(C(=O)N2CCCC[C@@]2(C)C2=NC(C(=O)NCc3ccc(F)cc3)C(=O)C(=O)[N-]2)s1	ZINC000043013350	563164374	/nfs/dbraw/zinc/16/43/74/563164374.db2.gz	ICPPCODEZYGZTO-DEOSSOPVSA-N	-1	1	499.568	3.159	1	0		JGAFMM
CN(C)c1ccc([C@H]2CC(=O)C[C@H](c3ccc(N(C)C)cc3)C23C(=O)[N-]C(=S)NC3=O)cc1	ZINC000001662049	562923048	/nfs/dbraw/zinc/92/30/48/562923048.db2.gz	JYTKQJHQBQQQLJ-NHCUHLMSSA-N	-1	1	464.591	3.407	1	0		JGAFMM
O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CCN(Cc5ccccc5)CC4)cc3cc-2[n-]1	ZINC000003783576	562927916	/nfs/dbraw/zinc/92/79/16/562927916.db2.gz	CYNLUDDXRYEKAU-UHFFFAOYSA-N	-1	1	480.590	3.253	1	0		JGAFMM
CCOC(=O)C1=C(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)[N-]c2ccccc2N=C1CC	ZINC000013684661	562984316	/nfs/dbraw/zinc/98/43/16/562984316.db2.gz	MRLGOCZYOZBYIC-HZPDHXFCSA-N	-1	1	466.538	3.051	1	0		JGAFMM
COc1cccc(CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1	ZINC000026475845	563028106	/nfs/dbraw/zinc/02/81/06/563028106.db2.gz	UVCYZCWBCCZIRY-LEOXJPRUSA-N	-1	1	469.582	3.229	1	0		JGAFMM
COc1ccccc1CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	ZINC000026483613	563028351	/nfs/dbraw/zinc/02/83/51/563028351.db2.gz	OGYHNTDCEFBNGN-COPCDDAFSA-N	-1	1	469.582	3.229	1	0		JGAFMM
CC(C)c1n[nH]c2c1nc(C[C@@H]1CCCC[C@H]1Nc1ncc(C(=O)[O-])c(C(F)(F)F)n1)[nH]c2=O	ZINC000040879714	563152847	/nfs/dbraw/zinc/15/28/47/563152847.db2.gz	UJQKNBFBUSXTSO-CMPLNLGQSA-N	-1	1	479.463	3.490	1	0		JGAFMM
COc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(=O)c-3c([O-])c2OCCO)cc1	ZINC000040976043	563162025	/nfs/dbraw/zinc/16/20/25/563162025.db2.gz	WTJGVHRGWYENBZ-UHFFFAOYSA-N	-1	1	456.491	3.425	1	0	in-vivo	JGAFMM
C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(-c3cccc(O)c3)c2O[C@@]1(C)CCO	ZINC000085595277	560064048	/nfs/dbraw/zinc/06/40/48/560064048.db2.gz	SEXSSDIJHDAZJS-YSJNHWADSA-N	-1	1	496.512	3.318	1	0	biogenic,in-vitro	JGAFMM
CCn1c(C)nc2cc([N-]S(=O)(=O)c3ccccc3)cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c21	ZINC000012078622	562959084	/nfs/dbraw/zinc/95/90/84/562959084.db2.gz	NZIPPIIUQJUEQW-IYBDPMFKSA-N	-1	1	456.568	3.415	1	0		JGAFMM
NC(=O)Cc1c2cc(OCCC[P@](=O)([O-])O)ccc2n(Cc2ccccc2)c1Br	ZINC000013445972	562964152	/nfs/dbraw/zinc/96/41/52/562964152.db2.gz	QNTFQZUVYKZICC-UHFFFAOYSA-N	-1	1	481.283	3.427	1	0		JGAFMM
COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)NCC(C)C)cc1	ZINC000013746908	562988280	/nfs/dbraw/zinc/98/82/80/562988280.db2.gz	APOZKNXGGZDGHF-WDJPJFJCSA-N	-1	1	454.523	3.037	1	0		JGAFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(N)c4)c3O)[nH]c2c1	ZINC000014956860	563007777	/nfs/dbraw/zinc/00/77/77/563007777.db2.gz	IIMYBQWIPLDUKU-MRXNPFEDSA-N	-1	1	459.462	3.112	1	0		JGAFMM
COc1c(-c2c[nH]cn2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)[O-]	ZINC000014965075	563009063	/nfs/dbraw/zinc/00/90/63/563009063.db2.gz	XRCWLPZDFKGZCV-UHFFFAOYSA-N	-1	1	470.276	3.486	1	0		JGAFMM
COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)cc(OC)c3O[C@@H]2CO)ccc1O	ZINC000026639222	563031502	/nfs/dbraw/zinc/03/15/02/563031502.db2.gz	ONVFESCMWFDUJQ-XYURVEJXSA-N	-1	1	496.468	3.401	1	0		JGAFMM
COc1cc2ccc(C(C)(C)C)nc2c(N(C)CCCNC(=O)N[C@H](Cc2cnc[nH]2)C(=O)[O-])c1	ZINC000028641221	563072400	/nfs/dbraw/zinc/07/24/00/563072400.db2.gz	MVMGWDAFJNBSDF-LJQANCHMSA-N	-1	1	482.585	3.085	1	0		JGAFMM
CC[N@@H+](C/C=C/c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2)CCO	ZINC000036178065	563123437	/nfs/dbraw/zinc/12/34/37/563123437.db2.gz	LYNWUIAQMAMYHR-JXMROGBWSA-N	-1	1	458.580	3.392	1	0		JGAFMM
CC[N@H+](C/C=C/c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2)CCO	ZINC000036178065	563123438	/nfs/dbraw/zinc/12/34/38/563123438.db2.gz	LYNWUIAQMAMYHR-JXMROGBWSA-N	-1	1	458.580	3.392	1	0		JGAFMM
O=C([O-])c1cc2c3ccccc3n(Cc3ccccc3)c2c(CC[NH2+][C@@H](Cc2cnc[nH]2)C(=O)[O-])n1	ZINC000045291449	563185080	/nfs/dbraw/zinc/18/50/80/563185080.db2.gz	VXLDWYMVLAKEDC-QFIPXVFZSA-N	-1	1	483.528	3.487	1	0		JGAFMM
O=C(Nc1ccc(Cl)cc1)N[C@H]1N=C(c2ccccc2)c2ccccc2N(Cc2nn[n-]n2)C1=O	ZINC000003783110	562927816	/nfs/dbraw/zinc/92/78/16/562927816.db2.gz	XSNMNVFMTJHOOS-JOCHJYFZSA-N	-1	1	486.923	3.385	1	0		JGAFMM
COc1cc([C@H]2Oc3cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc4c3O[C@@H]2CO)ccc1O	ZINC000005833631	562935261	/nfs/dbraw/zinc/93/52/61/562935261.db2.gz	OJUFMXZXXZASBJ-FYYLOGMGSA-N	-1	1	464.426	3.459	1	0		JGAFMM
CCCS(=O)(=O)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746890	562988288	/nfs/dbraw/zinc/98/82/88/562988288.db2.gz	IHWDRRSOESYZGS-AJSBUHFISA-N	-1	1	475.563	3.090	1	0		JGAFMM
COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC2CCCC2)cc1	ZINC000013746914	562988230	/nfs/dbraw/zinc/98/82/30/562988230.db2.gz	JZYDXWNTXJJACP-KSNOWIBYSA-N	-1	1	466.534	3.324	1	0		JGAFMM
C[N@H+]1CCC[C@@H]1CCNC(=O)c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964794	563008889	/nfs/dbraw/zinc/00/88/89/563008889.db2.gz	RTHIORZAORGWSC-GOSISDBHSA-N	-1	1	485.606	3.279	1	0		JGAFMM
CN(Cc1nc2ccc(C(F)(F)F)cc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2	ZINC000026939691	563037663	/nfs/dbraw/zinc/03/76/63/563037663.db2.gz	QWMJWEFRSJDVCR-SFHVURJKSA-N	-1	1	489.454	3.081	1	0		JGAFMM
C[NH+]1CCN(C/C=C/c2ccccc2S(=O)(=O)[N-]c2ccc3c(c2C(=O)[O-])CCCC3)CC1	ZINC000036178054	563123427	/nfs/dbraw/zinc/12/34/27/563123427.db2.gz	CFDDYAKTYCLXPH-RMKNXTFCSA-N	-1	1	469.607	3.325	1	0		JGAFMM
CN(c1c2c(c([O-])c3ncccc31)C(=O)N(Cc1ccc(F)c(Cl)c1F)C2)S(C)(=O)=O	ZINC000040896293	563153941	/nfs/dbraw/zinc/15/39/41/563153941.db2.gz	ZZBIHVIORUVDDL-UHFFFAOYSA-N	-1	1	467.881	3.424	1	0		JGAFMM
COc1cc2c(cc1OC)-c1c(=O)c3c([O-])cc4c(c3oc1CO2)[C@@H](OC)[C@@H](O)C(C)(C)O4	ZINC000013436946	560216767	/nfs/dbraw/zinc/21/67/67/560216767.db2.gz	WEGGPFLVYOINNT-DHIUTWEWSA-N	-1	1	456.447	3.295	1	0	biogenic,in-vitro	JGAFMM
O=C(CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@@](=O)([O-])O)OCc1ccccc1	ZINC000027556083	563046396	/nfs/dbraw/zinc/04/63/96/563046396.db2.gz	AXESDPRCBYMGGU-DEOSSOPVSA-N	-1	1	496.500	3.239	1	0		JGAFMM
O=C(CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]CP(=O)([O-])[O-])OCc1ccccc1	ZINC000027556083	563046397	/nfs/dbraw/zinc/04/63/97/563046397.db2.gz	AXESDPRCBYMGGU-DEOSSOPVSA-N	-1	1	496.500	3.239	1	0		JGAFMM