smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1CCN(Cc2cc(Br)cc(OC)c2[O-])CC1	ZINC000019634578	202015019	/nfs/dbraw/zinc/01/50/19/202015019.db2.gz	QCSGPPPPBNTAFZ-UHFFFAOYSA-N	-1	3	329.238	2.301	50	10		EECAHM
COC(=O)c1c(C)sc([C@H](O)C(=O)c2ccc(OC)cc2)c1[O-]	ZINC000006667794	462696204	/nfs/dbraw/zinc/69/62/04/462696204.db2.gz	BBPDYGYGENVVPR-CQSZACIVSA-N	-1	3	336.365	2.474	50	10		EECAHM
CCCCO[C@@]1(O)C(=O)c2ccccc2C(=O)[C@@]1([O-])OCCCC	ZINC000013788315	462903990	/nfs/dbraw/zinc/90/39/90/462903990.db2.gz	ZOVAOEAUQVSROT-HDICACEKSA-N	-1	3	336.384	2.076	50	10		EECAHM
CCCCO[C@@]1([O-])C(=O)c2ccccc2C(=O)[C@@]1(O)OCCCC	ZINC000013788315	462903993	/nfs/dbraw/zinc/90/39/93/462903993.db2.gz	ZOVAOEAUQVSROT-HDICACEKSA-N	-1	3	336.384	2.076	50	10		EECAHM
COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=O	ZINC000100124583	463372085	/nfs/dbraw/zinc/37/20/85/463372085.db2.gz	OFLZLCRJSQJABV-JYRVWZFOSA-N	-1	3	331.353	2.394	50	10		EECAHM
COC(=O)Cc1nn(-c2nc3ccccc3s2)c([O-])c1C(C)=O	ZINC000100124583	463372092	/nfs/dbraw/zinc/37/20/92/463372092.db2.gz	OFLZLCRJSQJABV-JYRVWZFOSA-N	-1	3	331.353	2.394	50	10		EECAHM
O=c1cc(CO)oc([C@@H](Nc2ccccn2)c2ccccc2O)c1[O-]	ZINC000019867590	202023309	/nfs/dbraw/zinc/02/33/09/202023309.db2.gz	VRSOJGCGXSWZNM-INIZCTEOSA-N	-1	3	340.335	2.140	50	10		EECAHM
CCOC(C)=c1c(=O)n(-c2ccc(OC)cc2)[n-]c1=CC(=O)OC	ZINC000010493873	462819451	/nfs/dbraw/zinc/81/94/51/462819451.db2.gz	DREBXBZSDLRMNK-WJDWOHSUSA-N	-1	3	332.356	2.271	50	10		EECAHM
COc1cccc([O-])c1CN1CCN(c2ncc(Cl)cn2)CC1	ZINC000065376227	274148397	/nfs/dbraw/zinc/14/83/97/274148397.db2.gz	RROAKAGZFJQIMX-UHFFFAOYSA-N	-1	3	334.807	2.166	50	10		EECAHM
CCC12CN3CC(CC)(CN(C1)C3c1cccc(OC)c1[O-])C2O	ZINC000019320195	463015532	/nfs/dbraw/zinc/01/55/32/463015532.db2.gz	IVSNBUZPJWVRIY-UHFFFAOYSA-N	-1	3	332.444	2.198	50	10	biogenic	EECAHM
COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(CN(C)C)c2oc1=O	ZINC000020646654	212159576	/nfs/dbraw/zinc/15/95/76/212159576.db2.gz	SAYBSJKIVVHQAP-UHFFFAOYSA-N	-1	3	339.775	2.238	50	10		EECAHM
O=C1[N-]C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)c2ccccc21	ZINC000036380049	284857206	/nfs/dbraw/zinc/85/72/06/284857206.db2.gz	NVFFSSZQLUEQSB-QGOAFFKASA-N	-1	3	334.375	2.334	50	10		EECAHM
[O-]c1cc(C2=Nn3c(nnc3-c3cccnc3)SC2)ccc1O	ZINC000000529726	462569474	/nfs/dbraw/zinc/56/94/74/462569474.db2.gz	AUBZTEIPCFOFJG-UHFFFAOYSA-N	-1	3	325.353	2.109	50	10		EECAHM
O=C([N-]N1C(=O)/C(=C/c2ccco2)SC1=S)c1ccncc1	ZINC000001449327	462582967	/nfs/dbraw/zinc/58/29/67/462582967.db2.gz	GQDSXMRCQWOMTQ-FLIBITNWSA-N	-1	3	331.378	2.221	50	10		EECAHM
N=C1/C(=C\c2ccc([O-])cc2)C(=O)N=C2SC(c3cccnc3)=NN21	ZINC000013748721	283269054	/nfs/dbraw/zinc/26/90/54/283269054.db2.gz	NVYULHSZSHBGJL-MOPLHIFFSA-N	-1	3	349.375	2.455	50	10		EECAHM
O=c1cc(CO)oc([C@H](Nc2ccccn2)c2ccccc2O)c1[O-]	ZINC000019867595	212077666	/nfs/dbraw/zinc/07/76/66/212077666.db2.gz	VRSOJGCGXSWZNM-MRXNPFEDSA-N	-1	3	340.335	2.140	50	10		EECAHM
CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccccc1[O-])[C@@H]2O	ZINC000032124137	463366249	/nfs/dbraw/zinc/36/62/49/463366249.db2.gz	TVCINLRBECBVSU-BJODSLRWSA-N	-1	3	336.435	2.341	50	10	biogenic	EECAHM
Cc1cc(C)n(-c2nnc3n2N=C(c2ccccc2[O-])CS3)n1	ZINC000004842630	210296562	/nfs/dbraw/zinc/29/65/62/210296562.db2.gz	AMXRRRHNKCLEGS-UHFFFAOYSA-N	-1	3	326.385	2.144	50	10		EECAHM
CCCc1c(C)nc(N2CCN(c3ccc(OC)cc3)CC2)[n-]c1=O	ZINC000006700618	462698412	/nfs/dbraw/zinc/69/84/12/462698412.db2.gz	WFVFCDJZSCZSMY-UHFFFAOYSA-N	-1	3	342.443	2.366	50	10		EECAHM
O=C([N-]N1C(=O)/C(=C\c2ccccn2)SC1=S)c1ccncc1	ZINC000027229219	463185404	/nfs/dbraw/zinc/18/54/04/463185404.db2.gz	JGKBUCYKLVKVFN-FMIVXFBMSA-N	-1	3	342.405	2.023	50	10		EECAHM
CC(C)(C)c1cc(CN2CCOCC2)c([O-])c(CN2CCOCC2)c1	ZINC000019313329	212013782	/nfs/dbraw/zinc/01/37/82/212013782.db2.gz	ICWMMJVMJHKUBX-UHFFFAOYSA-N	-1	3	348.487	2.354	50	10		EECAHM
CCCCO[C@]1([O-])C(=O)c2ccccc2C(=O)[C@@]1(O)OCCCC	ZINC000002453457	462593944	/nfs/dbraw/zinc/59/39/44/462593944.db2.gz	ZOVAOEAUQVSROT-QZTJIDSGSA-N	-1	3	336.384	2.076	50	10		EECAHM
Cc1ncc(C(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)c(=O)[n-]1	ZINC000091575306	218023761	/nfs/dbraw/zinc/02/37/61/218023761.db2.gz	JGAGJQNVZZLVON-ZDUSSCGKSA-N	-1	3	340.427	2.245	50	10		EECAHM
CCN1CCN(Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)CC1	ZINC000019790370	279363654	/nfs/dbraw/zinc/36/36/54/279363654.db2.gz	IPZDOOSRBDMKAI-UHFFFAOYSA-N	-1	3	328.412	2.125	50	10		EECAHM
O=C([N-]N1C(=O)/C(=C/c2ccccn2)SC1=S)c1cccnc1	ZINC000013228287	462887574	/nfs/dbraw/zinc/88/75/74/462887574.db2.gz	APIRADQKQPHJOJ-WQLSENKSSA-N	-1	3	342.405	2.023	50	10		EECAHM
COc1c2c(cc3c1[C@@H](c1ccc(O)cc1[O-])N(C)CC3)OCO2	ZINC000000526567	277365623	/nfs/dbraw/zinc/36/56/23/277365623.db2.gz	ZINQKEBNSHWKFP-MRXNPFEDSA-N	-1	3	329.352	2.412	50	10	biogenic	EECAHM
COCCN(CCOC)Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3	ZINC000001780055	462586353	/nfs/dbraw/zinc/58/63/53/462586353.db2.gz	JAODAQKLZHIQTL-UHFFFAOYSA-N	-1	3	347.411	2.082	50	10	biogenic	EECAHM
CCOC(=O)c1c(C)n(C)c2ccc([O-])c(CN3CCN(C)CC3)c21	ZINC000019530704	201369454	/nfs/dbraw/zinc/36/94/54/201369454.db2.gz	HJZRMYRSMHLBMM-UHFFFAOYSA-N	-1	3	345.443	2.116	50	10		EECAHM
COc1cc(/C=C2\SC(N3CCCC3)=NC2=O)cc(OC)c1[O-]	ZINC000008569666	462789808	/nfs/dbraw/zinc/78/98/08/462789808.db2.gz	DUYSFDKPWWKFLH-LCYFTJDESA-N	-1	3	334.397	2.476	50	10		EECAHM
O=C([N-]N1C(=O)/C(=C/c2cccnc2)SC1=S)c1cccnc1	ZINC000013228297	462888436	/nfs/dbraw/zinc/88/84/36/462888436.db2.gz	GWTCCPYRIPWOGP-GHXNOFRVSA-N	-1	3	342.405	2.023	50	10		EECAHM
O=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2cc([O-])cs2)CC1	ZINC000101072784	463376683	/nfs/dbraw/zinc/37/66/83/463376683.db2.gz	CQLFOQGXQSADJQ-UHFFFAOYSA-N	-1	3	348.399	2.120	50	10		EECAHM
NN1C(=O)/C(=C/c2cc([O-])ccc2Br)SC1=S	ZINC000001171697	295279732	/nfs/dbraw/zinc/27/97/32/295279732.db2.gz	RKKNTDIGOPLKJB-YWEYNIOJSA-N	-1	3	331.216	2.230	50	10		EECAHM
COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(O)cc3[O-])C[C@@H]21	ZINC000001458802	462582339	/nfs/dbraw/zinc/58/23/39/462582339.db2.gz	DEKCAPSOTIRXGJ-ZDUSSCGKSA-N	-1	3	340.335	2.420	50	10		EECAHM
[O-]c1cc2c(cc1[C@H](c1ccc(O)cc1)N1CCOCC1)OCO2	ZINC000020729609	304845489	/nfs/dbraw/zinc/84/54/89/304845489.db2.gz	UFMXOJNUTWKKDC-SFHVURJKSA-N	-1	3	329.352	2.248	50	10		EECAHM
O=S(=O)([N-]Cc1ccc(N2CCOCC2)cc1)c1cccs1	ZINC000000156629	462544411	/nfs/dbraw/zinc/54/44/11/462544411.db2.gz	HJXOFMXJVWXZJR-UHFFFAOYSA-N	-1	3	338.454	2.063	50	10		EECAHM
CCCc1cc(=O)[n-]c(N2CCN(c3ccc(OC)cc3)CC2)n1	ZINC000018227896	463009603	/nfs/dbraw/zinc/00/96/03/463009603.db2.gz	MGHYDINJDQAUSZ-UHFFFAOYSA-N	-1	3	328.416	2.058	50	10		EECAHM
Cc1c([O-])c(CN2CCN(C)CC2)cc2c3c(c(=O)oc12)CCCC3	ZINC000019789561	463021375	/nfs/dbraw/zinc/02/13/75/463021375.db2.gz	VUNDIZYTEYKOKQ-UHFFFAOYSA-N	-1	3	342.439	2.433	50	10		EECAHM
N=C1Nc2nc3ccccc3n2[C@H](c2cc(O)c([O-])c(Cl)c2)N1	ZINC000007128033	258052919	/nfs/dbraw/zinc/05/29/19/258052919.db2.gz	DZQFPRGMSDXFTN-CYBMUJFWSA-N	-1	3	329.747	2.197	50	10		EECAHM
COc1ccc(-n2c(C)nc3ccc([O-])c(CN(C)C)c3c2=O)cc1	ZINC000020426701	212127970	/nfs/dbraw/zinc/12/79/70/212127970.db2.gz	VUFXYGPRIXSZOK-UHFFFAOYSA-N	-1	3	339.395	2.470	50	10		EECAHM
[O-]c1cc(C2=Nn3c(nnc3-c3ccccn3)SC2)ccc1O	ZINC000000523866	462567710	/nfs/dbraw/zinc/56/77/10/462567710.db2.gz	HKYHFHRYMKYTJB-UHFFFAOYSA-N	-1	3	325.353	2.109	50	10		EECAHM
N=C1Nc2nc3ccccc3n2[C@@H](c2cc(O)c([O-])c(Cl)c2)N1	ZINC000007128040	258052924	/nfs/dbraw/zinc/05/29/24/258052924.db2.gz	DZQFPRGMSDXFTN-ZDUSSCGKSA-N	-1	3	329.747	2.197	50	10		EECAHM
CCC12CN3CC(CC)(CN(C1)C3c1cccc(OC)c1[O-])C2=O	ZINC000019323497	463015788	/nfs/dbraw/zinc/01/57/88/463015788.db2.gz	NODXYYBOFCJSPB-UHFFFAOYSA-N	-1	3	330.428	2.406	50	10	biogenic	EECAHM
O=C(c1cc([O-])cs1)N1CCN(c2nc3cccnc3s2)CC1	ZINC000101073228	463376652	/nfs/dbraw/zinc/37/66/52/463376652.db2.gz	PCWIUGHKWZVKID-UHFFFAOYSA-N	-1	3	346.437	2.421	50	10		EECAHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=CN(C)C	ZINC000004436956	210193944	/nfs/dbraw/zinc/19/39/44/210193944.db2.gz	JQHGACRTQZUMGS-MDZDMXLPSA-N	-1	3	344.396	2.008	50	10		EECAHM
O=C(c1cc([O-])cs1)N1CCN(C(=O)c2ccc(F)cc2)CC1	ZINC000101072627	463376792	/nfs/dbraw/zinc/37/67/92/463376792.db2.gz	OIZIPLFBUCEGDG-UHFFFAOYSA-N	-1	3	334.372	2.191	50	10		EECAHM
Cc1cc([N-]S(=O)(=O)c2ccccc2)ccc1NS(C)(=O)=O	ZINC000032759682	463393214	/nfs/dbraw/zinc/39/32/14/463393214.db2.gz	RSMBUZBURKBXMK-UHFFFAOYSA-N	-1	3	340.426	2.167	50	10		EECAHM
CCCCC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1[O-])C2=O	ZINC000019320121	463015483	/nfs/dbraw/zinc/01/54/83/463015483.db2.gz	WYHRZUFKROFQOP-UHFFFAOYSA-N	-1	3	330.428	2.493	50	10	biogenic	EECAHM
[O-]c1cc2c(cc1[C@@H](c1ccc(O)cc1)N1CCOCC1)OCO2	ZINC000020729604	202054074	/nfs/dbraw/zinc/05/40/74/202054074.db2.gz	UFMXOJNUTWKKDC-GOSISDBHSA-N	-1	3	329.352	2.248	50	10		EECAHM
COc1cccc(C2N3CC4(C)CN2CC(C(C)C)(C3)C4=O)c1[O-]	ZINC000032123993	463366311	/nfs/dbraw/zinc/36/63/11/463366311.db2.gz	OXIBIMDJBKFTMB-UHFFFAOYSA-N	-1	3	330.428	2.262	50	10	biogenic	EECAHM
Cc1ncc(C(=O)NCc2ccc(N3CCC[C@@H](C)C3)cc2)c(=O)[n-]1	ZINC000091575308	676480452	/nfs/dbraw/zinc/48/04/52/676480452.db2.gz	JGAGJQNVZZLVON-CYBMUJFWSA-N	-1	3	340.427	2.245	50	10		EECAHM
COC(=O)c1c(C)sc([C@@H](O)C(=O)c2ccc(OC)cc2)c1[O-]	ZINC000006667795	462695893	/nfs/dbraw/zinc/69/58/93/462695893.db2.gz	BBPDYGYGENVVPR-AWEZNQCLSA-N	-1	3	336.365	2.474	50	10		EECAHM
[O-]c1c(CN2CCOCC2)cc(CN2CCOCC2)c2ccccc12	ZINC000071770077	463424515	/nfs/dbraw/zinc/42/45/15/463424515.db2.gz	DWPNHWPBMLKGLD-UHFFFAOYSA-N	-1	3	342.439	2.210	50	10		EECAHM
Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc(N2CCCC2)cc1	ZINC000030419040	463297991	/nfs/dbraw/zinc/29/79/91/463297991.db2.gz	AYBQRAKMVCYFJJ-UHFFFAOYSA-N	-1	3	335.429	2.370	50	10		EECAHM
COc1cccc(-c2ccc([O-])c(CN3CCN(C(C)=O)CC3)c2)n1	ZINC000020137022	212105046	/nfs/dbraw/zinc/10/50/46/212105046.db2.gz	AIHIXLVTRZQHPI-UHFFFAOYSA-N	-1	3	341.411	2.127	50	10		EECAHM
COc1cccc(OCC(=O)c2ccc([O-])c(C[NH+](C)C)c2[O-])c1	ZINC000023135291	212353796	/nfs/dbraw/zinc/35/37/96/212353796.db2.gz	OMCVIAJBIOEFPA-UHFFFAOYSA-N	-1	3	331.368	2.430	50	10	biogenic	EECAHM
O=c1[n-]n(C2CCOCC2)c2c1[C@H](c1ccc(O)c(O)c1)CC(=O)N2	ZINC000095478865	463093717	/nfs/dbraw/zinc/09/37/17/463093717.db2.gz	DJOUDGYCBFFLOO-NSHDSACASA-N	-1	3	345.355	2.063	50	10		EECAHM
Cc1cc2oc(=O)c3c(c2c([O-])c1CN1CCN(C)CC1)CCCC3	ZINC000019789564	292026884	/nfs/dbraw/zinc/02/68/84/292026884.db2.gz	FPTMXCLKVRXFJE-UHFFFAOYSA-N	-1	3	342.439	2.433	50	10		EECAHM
O=C(c1cccc(O)c1[O-])N1CCC[C@]2(CCC(=O)N(C3CC3)C2)C1	ZINC000077393988	462980222	/nfs/dbraw/zinc/98/02/22/462980222.db2.gz	ITZGCHLWBSFLMO-IBGZPJMESA-N	-1	3	344.411	2.105	50	10		EECAHM
O=c1c(-c2ccc(F)cc2)coc2c1ccc([O-])c2CNCCO	ZINC000057312232	463477716	/nfs/dbraw/zinc/47/77/16/463477716.db2.gz	SBEZMIYIEDKXFA-UHFFFAOYSA-N	-1	3	329.327	2.387	50	10		EECAHM
COC(=O)c1cc2n(n1)CCCN(Cc1cc(Cl)ccc1[O-])C2	ZINC000065372461	462759689	/nfs/dbraw/zinc/75/96/89/462759689.db2.gz	RVRJQQKGTUZGLA-UHFFFAOYSA-N	-1	3	335.791	2.435	50	10		EECAHM
O=c1[n-]nc(Sc2ncc([N+](=O)[O-])s2)n1Cc1ccccc1	ZINC000002148173	209825471	/nfs/dbraw/zinc/82/54/71/209825471.db2.gz	BWWWUZKGLCOHLC-UHFFFAOYSA-N	-1	3	335.370	2.136	50	10		EECAHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=CN(C)C	ZINC000035303646	213019865	/nfs/dbraw/zinc/01/98/65/213019865.db2.gz	JQHGACRTQZUMGS-KTKRTIGZSA-N	-1	3	344.396	2.008	50	10		EECAHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)cc1	ZINC000000483557	462566980	/nfs/dbraw/zinc/56/69/80/462566980.db2.gz	QXPKCKBPHISPTO-UHFFFAOYSA-N	-1	3	340.426	2.167	50	10		EECAHM
CCCCO[C@@]1([O-])C(=O)c2ccccc2C(=O)[C@]1(O)OCCCC	ZINC000002453454	462593654	/nfs/dbraw/zinc/59/36/54/462593654.db2.gz	ZOVAOEAUQVSROT-ROUUACIJSA-N	-1	3	336.384	2.076	50	10		EECAHM
COC(=O)c1c(C)sc([C@H](O)C(=O)c2cccc(OC)c2)c1[O-]	ZINC000006668003	462696219	/nfs/dbraw/zinc/69/62/19/462696219.db2.gz	UUHRJQUFGZJZKV-CQSZACIVSA-N	-1	3	336.365	2.474	50	10		EECAHM
CCc1nc(CN2CCN(C(=O)c3cc([O-])cs3)CC2)cs1	ZINC000101044851	463375841	/nfs/dbraw/zinc/37/58/41/463375841.db2.gz	ZTLORRVJPLHOED-UHFFFAOYSA-N	-1	3	337.470	2.431	50	10		EECAHM
CCCC12CN3CC(C)(CN(C1)C3c1cccc(OC)c1[O-])C2=O	ZINC000019323628	463016432	/nfs/dbraw/zinc/01/64/32/463016432.db2.gz	VPVNIHKQDUXWFT-UHFFFAOYSA-N	-1	3	330.428	2.406	50	10	biogenic	EECAHM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNCCN1CCCCC1	ZINC000019950132	463022993	/nfs/dbraw/zinc/02/29/93/463022993.db2.gz	GOOQRUBLUDRSQI-FYWRMAATSA-N	-1	3	342.399	2.069	50	10		EECAHM
O=C(c1cccc(O)c1[O-])N1CCC2(CCC(=O)N(C3CC3)C2)CC1	ZINC000091416446	218002545	/nfs/dbraw/zinc/00/25/45/218002545.db2.gz	WMRQRUGHCSMIBG-UHFFFAOYSA-N	-1	3	344.411	2.105	50	10		EECAHM
CN(C)c1ccc(-n2cccc2C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000000104950	462542420	/nfs/dbraw/zinc/54/24/20/462542420.db2.gz	ILMKKTCYRKYJDK-UHFFFAOYSA-N	-1	3	340.408	2.298	50	10		EECAHM
O=c1[n-]n(C2CCOCC2)c2c1[C@@H](c1ccc(O)c(O)c1)CC(=O)N2	ZINC000095478866	463093335	/nfs/dbraw/zinc/09/33/35/463093335.db2.gz	DJOUDGYCBFFLOO-LLVKDONJSA-N	-1	3	345.355	2.063	50	10		EECAHM
COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(O)cc3[O-])C[C@H]21	ZINC000001458801	462582914	/nfs/dbraw/zinc/58/29/14/462582914.db2.gz	DEKCAPSOTIRXGJ-CYBMUJFWSA-N	-1	3	340.335	2.420	50	10		EECAHM
COC(=O)c1c(C)sc([C@@H](O)C(=O)c2cccc(OC)c2)c1[O-]	ZINC000006668004	462696350	/nfs/dbraw/zinc/69/63/50/462696350.db2.gz	UUHRJQUFGZJZKV-AWEZNQCLSA-N	-1	3	336.365	2.474	50	10		EECAHM
Cc1[nH]c(=S)[n-]c(=O)c1CCC(=O)NCc1ccc(N(C)C)cc1	ZINC000010433367	462819925	/nfs/dbraw/zinc/81/99/25/462819925.db2.gz	XRSPBKCSPCYHOA-UHFFFAOYSA-N	-1	3	346.456	2.056	50	10		EECAHM
CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccccc1[O-])[C@H]2O	ZINC000035585712	463432859	/nfs/dbraw/zinc/43/28/59/463432859.db2.gz	TVCINLRBECBVSU-SAOGTBAESA-N	-1	3	336.435	2.341	50	10	biogenic	EECAHM
COc1cccc([O-])c1CN1CCN(C(=O)c2ccccc2)CC1	ZINC000055371063	463312473	/nfs/dbraw/zinc/31/24/73/463312473.db2.gz	USNSDKLNGUYLJO-UHFFFAOYSA-N	-1	3	326.396	2.359	50	10		EECAHM
N=C1/C(=C\c2ccc([O-])cc2)C(=O)N=C2SC(N3CCCC3)=NN21	ZINC000020356247	283269125	/nfs/dbraw/zinc/26/91/25/283269125.db2.gz	QXMGAVSTLZIDLI-AOAZTSALSA-N	-1	3	341.396	2.065	50	10		EECAHM
[O-]c1ccc(F)cc1CN(CCN1CCOCC1)Cc1ccco1	ZINC000055167382	214282128	/nfs/dbraw/zinc/28/21/28/214282128.db2.gz	HJFODJXXUOMHCU-UHFFFAOYSA-N	-1	3	334.391	2.459	50	10		EECAHM
O=C(c1cccc(O)c1[O-])N1CCC[C@@]2(CCC(=O)N(C3CC3)C2)C1	ZINC000077393990	462979965	/nfs/dbraw/zinc/97/99/65/462979965.db2.gz	ITZGCHLWBSFLMO-LJQANCHMSA-N	-1	3	344.411	2.105	50	10		EECAHM
[O-]c1ccc(Br)cc1CN1CCN(c2ncccn2)CC1	ZINC000023281850	304844871	/nfs/dbraw/zinc/84/48/71/304844871.db2.gz	JLLRGMKUCWHXEP-UHFFFAOYSA-N	-1	3	349.232	2.267	50	10		EECAHM
[O-]c1cc(C2=Nn3c(nnc3-c3ccncc3)SC2)ccc1O	ZINC000006828713	462707550	/nfs/dbraw/zinc/70/75/50/462707550.db2.gz	LZHQZSUQBGHKTD-UHFFFAOYSA-N	-1	3	325.353	2.109	50	10		EECAHM
CN1CCN(Cc2c([O-])ccc3c4c(c(=O)oc32)CCCC4)CC1	ZINC000022925030	463058475	/nfs/dbraw/zinc/05/84/75/463058475.db2.gz	MERAKKJKSRLJNG-UHFFFAOYSA-N	-1	3	328.412	2.125	50	10		EECAHM
Cc1nn(C)c(C)c1/N=c1\scc(-c2ccc(O)c(O)c2[O-])n1C	ZINC000101717564	219159360	/nfs/dbraw/zinc/15/93/60/219159360.db2.gz	CSVJGQDMUCKLAJ-MSUUIHNZSA-N	-1	3	346.412	2.453	50	10		EECAHM
O=C([N-]N1C(=O)/C(=C/c2ccccn2)SC1=S)c1ccncc1	ZINC000005484590	462661051	/nfs/dbraw/zinc/66/10/51/462661051.db2.gz	JGKBUCYKLVKVFN-XFXZXTDPSA-N	-1	3	342.405	2.023	50	10		EECAHM
Cc1[n-]n(-c2ccc3nnc(C)n3n2)c(=O)c1C=Nc1ccccc1	ZINC000036359635	213089859	/nfs/dbraw/zinc/08/98/59/213089859.db2.gz	BNIFFVADBVDUOX-GXDHUFHOSA-N	-1	3	333.355	2.151	50	10		EECAHM
[O-]c1ccc(Br)cc1CN1CCC2(CC1)OCCO2	ZINC000012428443	211377191	/nfs/dbraw/zinc/37/71/91/211377191.db2.gz	DYNASVCLZGLZCG-UHFFFAOYSA-N	-1	3	328.206	2.494	50	10		EECAHM
O=[N+]([O-])c1ccc([N-]S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	ZINC000012560610	462857129	/nfs/dbraw/zinc/85/71/29/462857129.db2.gz	AHQKAJFDGDOBMG-UHFFFAOYSA-N	-1	3	338.301	2.272	50	10		EECAHM
CCOC(=O)N1CCN(Cc2cc(-c3ncccn3)ccc2[O-])CC1	ZINC000103747065	684597810	/nfs/dbraw/zinc/59/78/10/684597810.db2.gz	ZTQBWDKVOVDMSJ-UHFFFAOYSA-N	-1	3	342.399	2.123	50	10		EECAHM
Cc1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(O)cc3)cc12	ZINC000010274237	211159997	/nfs/dbraw/zinc/15/99/97/211159997.db2.gz	VBSVURNLFBWCHH-UHFFFAOYSA-N	-1	3	330.365	2.343	50	10		EECAHM
CN1CCN(Cc2c([O-])ccc(C(=O)Cc3ccccc3)c2O)CC1	ZINC000022854470	212328705	/nfs/dbraw/zinc/32/87/05/212328705.db2.gz	BRAZXDRKFYKHIM-UHFFFAOYSA-N	-1	3	340.423	2.271	50	10		EECAHM
CCOC(=O)c1c(C)oc2cc(CN3CCOCC3)c([O-])c(OC)c21	ZINC000033336030	463421065	/nfs/dbraw/zinc/42/10/65/463421065.db2.gz	YMUHDWFKPLEOAO-UHFFFAOYSA-N	-1	3	349.383	2.464	50	10		EECAHM
COc1c2c(cc3c1[C@H](c1ccc(O)cc1[O-])N(C)CC3)OCO2	ZINC000000526570	286188618	/nfs/dbraw/zinc/18/86/18/286188618.db2.gz	ZINQKEBNSHWKFP-INIZCTEOSA-N	-1	3	329.352	2.412	50	10	biogenic	EECAHM
O=C([N-]N1C(=O)/C(=C/c2ccncc2)SC1=S)c1ccncc1	ZINC000005333212	462656227	/nfs/dbraw/zinc/65/62/27/462656227.db2.gz	GDOPAHPDPHDZRS-XFXZXTDPSA-N	-1	3	342.405	2.023	50	10		EECAHM
Cc1cc(=O)[n-]c(NNC(=S)Nc2ccc(Cl)c(F)c2)n1	ZINC000015911975	462965414	/nfs/dbraw/zinc/96/54/14/462965414.db2.gz	USHNRGNEIWILEO-UHFFFAOYSA-N	-1	3	327.772	2.184	50	10		EECAHM