smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCN1C(=O)/C(=C/c2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)[N-]C1=S	ZINC000009471625	535261576	/nfs/dbraw/zinc/26/15/76/535261576.db2.gz	SJSYZGWBIDLWLU-LTGZKZEYSA-N	-1	1	433.577	4.066	50	10		IICAMM
Cc1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(F)cc1	ZINC000001278014	568775762	/nfs/dbraw/zinc/77/57/62/568775762.db2.gz	KFXLQBWFONMQJW-BKUYFWCQSA-N	-1	1	433.508	4.471	50	10		IICAMM
CC(=O)N1N=C(c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)C[C@H]1c1ccccc1O	ZINC000009489591	569540037	/nfs/dbraw/zinc/54/00/37/569540037.db2.gz	GQYVOZHODFWNDC-QHCPKHFHSA-N	-1	1	449.532	4.199	50	10		IICAMM
CC[C@H](C)c1ccc(OCCn2cc(C=C3C(=O)[N-]C(=S)NC3=O)c3ccccc32)cc1	ZINC000002954898	556151008	/nfs/dbraw/zinc/15/10/08/556151008.db2.gz	BCIJTSAVEIBVSM-INIZCTEOSA-N	-1	1	447.560	4.148	50	10		IICAMM
O=C([O-])CSc1cc(NS(=O)(=O)c2cccc3cccnc32)c2ccccc2c1O	ZINC000002685508	556575132	/nfs/dbraw/zinc/57/51/32/556575132.db2.gz	VLNZGUJFOJIUFV-UHFFFAOYSA-N	-1	1	440.502	4.071	50	10		IICAMM
Cc1sc2nc(SCC(=O)c3ccc([O-])c(O)c3)n(Cc3ccco3)c(=O)c2c1C	ZINC000019809809	556918693	/nfs/dbraw/zinc/91/86/93/556918693.db2.gz	OAJMFGDHCKSVCO-UHFFFAOYSA-N	-1	1	442.518	4.102	50	10		IICAMM
CCc1ccc(N2C(=O)C(=Cc3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)cc1	ZINC000020332891	557008469	/nfs/dbraw/zinc/00/84/69/557008469.db2.gz	FCYLJPRAVNHJGG-ZHZULCJRSA-N	-1	1	445.500	4.410	50	10		IICAMM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000015837396	557467970	/nfs/dbraw/zinc/46/79/70/557467970.db2.gz	ITHKKRRVOGERDQ-AWNIVKPZSA-N	-1	1	445.815	4.168	50	10		IICAMM
O=C1[N-]C(=S)S/C1=C\c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000002950103	555865986	/nfs/dbraw/zinc/86/59/86/555865986.db2.gz	KPUFSNNHTLPDAU-WQRHYEAKSA-N	-1	1	427.528	4.096	50	10		IICAMM
O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Br)cc3)ccc21	ZINC000008438951	556174883	/nfs/dbraw/zinc/17/48/83/556174883.db2.gz	ZDDNFNLGBIYBIB-UHFFFAOYSA-N	-1	1	442.290	4.025	50	10		IICAMM
COc1cc(C=C2SC(=O)[N-]C2=S)ccc1OCC(=O)Nc1ccc(Cl)cc1	ZINC000096911472	556996595	/nfs/dbraw/zinc/99/65/95/556996595.db2.gz	YYXMHQLFSVCZPP-CXUHLZMHSA-N	-1	1	434.926	4.491	50	10		IICAMM
CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C)C(=O)[N-]C1=S	ZINC000001130294	557119039	/nfs/dbraw/zinc/11/90/39/557119039.db2.gz	KDPPMOGDDSBWAQ-RIYZIHGNSA-N	-1	1	432.889	4.143	50	10		IICAMM
COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1	ZINC000096114095	569382749	/nfs/dbraw/zinc/38/27/49/569382749.db2.gz	PDRHDYOOTFTDAG-MRXNPFEDSA-N	-1	1	430.412	4.321	50	10	biogenic	IICAMM
COC(=O)C[C@H]1c2cccnc2Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21	ZINC000096221062	569386751	/nfs/dbraw/zinc/38/67/51/569386751.db2.gz	YRYFETJUZSNNOB-AWEZNQCLSA-N	-1	1	431.400	4.067	50	10	biogenic	IICAMM
O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Cl)c4)C3=O)o2)ccc1Cl	ZINC000012428720	526341098	/nfs/dbraw/zinc/34/10/98/526341098.db2.gz	MZWXOLZNCYVWAH-YBEGLDIGSA-N	-1	1	443.242	4.413	50	10		IICAMM
O=C1[N-]C(=S)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1	ZINC000016225622	556592343	/nfs/dbraw/zinc/59/23/43/556592343.db2.gz	MTYKJBVLFLQCTC-ZSOIEALJSA-N	-1	1	446.358	4.250	50	10		IICAMM
Cc1cccc(OCCn2cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c3ccccc32)c1	ZINC000032109519	568781493	/nfs/dbraw/zinc/78/14/93/568781493.db2.gz	UXMRWHLSJAVYFB-JJIBRWJFSA-N	-1	1	437.499	4.490	50	10		IICAMM
O=C([O-])c1ccc([C@H]2CC(=O)Oc3c(O)c(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1	ZINC000096114597	569382875	/nfs/dbraw/zinc/38/28/75/569382875.db2.gz	LPCLDRMAASOYKL-OAHLLOKOSA-N	-1	1	444.395	4.010	50	10	biogenic	IICAMM
O=C([O-])c1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1	ZINC000096114597	569382876	/nfs/dbraw/zinc/38/28/76/569382876.db2.gz	LPCLDRMAASOYKL-OAHLLOKOSA-N	-1	1	444.395	4.010	50	10	biogenic	IICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1cccc(OC)c1	ZINC000013943893	556340925	/nfs/dbraw/zinc/34/09/25/556340925.db2.gz	URZZYGRYUSAMCD-XDHOZWIPSA-N	-1	1	431.535	4.041	50	10		IICAMM
Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccc(N2CCCC2)cc1	ZINC000013674008	556553655	/nfs/dbraw/zinc/55/36/55/556553655.db2.gz	ISJXLPIPUDFLTG-UHFFFAOYSA-N	-1	1	449.576	4.326	50	10		IICAMM
COc1cccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)c1	ZINC000096116354	569383624	/nfs/dbraw/zinc/38/36/24/569383624.db2.gz	LSVHCDFGQZKXOA-INIZCTEOSA-N	-1	1	430.412	4.321	50	10	biogenic	IICAMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(O)c(-c3nc4ccccc4s3)c2)cc1	ZINC000038172454	569462225	/nfs/dbraw/zinc/46/22/25/569462225.db2.gz	PXZKTAKTIUCLTG-UHFFFAOYSA-N	-1	1	427.463	4.378	50	10		IICAMM
COC(=O)Cc1c(C)c2ccc([O-])c(CNc3ccc(OC(F)(F)F)cc3)c2oc1=O	ZINC000009061169	569499619	/nfs/dbraw/zinc/49/96/19/569499619.db2.gz	XFUZMWXOOVRXOF-UHFFFAOYSA-N	-1	1	437.370	4.033	50	10		IICAMM
COc1ccc(OCCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2OC)cc1	ZINC000002878280	555853266	/nfs/dbraw/zinc/85/32/66/555853266.db2.gz	BFVFLPOINKNCNW-CPNJWEJPSA-N	-1	1	431.535	4.041	50	10		IICAMM
Cc1ccccc1N1OC2=C([O-])N(c3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1	ZINC000238899452	557842025	/nfs/dbraw/zinc/84/20/25/557842025.db2.gz	GLPRDMNJRZUXOQ-SMIHKQSGSA-N	-1	1	427.504	4.112	50	10		IICAMM
Cc1ccc(OCCOCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1C	ZINC000009659611	569556715	/nfs/dbraw/zinc/55/67/15/569556715.db2.gz	OZWNNQHGNFIWBJ-ZHZULCJRSA-N	-1	1	429.563	4.267	50	10		IICAMM
CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(Br)c4ccccc43)C2=O)cc1	ZINC000016157497	556586095	/nfs/dbraw/zinc/58/60/95/556586095.db2.gz	MKYSFDVPZLYKMZ-AQTBWJFISA-N	-1	1	436.309	4.130	50	10		IICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccccc1OC	ZINC000006600580	568935634	/nfs/dbraw/zinc/93/56/34/568935634.db2.gz	GTAKLDGBVBXXMN-CPNJWEJPSA-N	-1	1	431.535	4.041	50	10		IICAMM
COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096115210	569383177	/nfs/dbraw/zinc/38/31/77/569383177.db2.gz	OWLQJAYCMBIRKJ-OAHLLOKOSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
CCCCN1CCc2cc(C=C3C(=O)[N-]C(=S)N(CCC4=CCCCC4)C3=O)ccc21	ZINC000013513230	556510890	/nfs/dbraw/zinc/51/08/90/556510890.db2.gz	OKXKFIJTXJFYCR-HEHNFIMWSA-N	-1	1	437.609	4.366	50	10		IICAMM
Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000020064287	556978172	/nfs/dbraw/zinc/97/81/72/556978172.db2.gz	RCKISWKGKWTZRE-FYJGNVAPSA-N	-1	1	443.459	4.295	50	10		IICAMM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000015822754	557467644	/nfs/dbraw/zinc/46/76/44/557467644.db2.gz	GOVMUTLUPYGYMP-KPKJPENVSA-N	-1	1	445.815	4.168	50	10		IICAMM
COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096115209	569383122	/nfs/dbraw/zinc/38/31/22/569383122.db2.gz	OWLQJAYCMBIRKJ-HNNXBMFYSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)NC2=S)c1	ZINC000009323229	132313721	/nfs/dbraw/zinc/31/37/21/132313721.db2.gz	JKFWNYPDDJLBLQ-LDADJPATSA-N	-1	1	446.484	4.093	50	10		IICAMM
COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3ccc(O)c(O)c3)CC(=O)O4)c2=O)cc1	ZINC000085875816	568838175	/nfs/dbraw/zinc/83/81/75/568838175.db2.gz	LREVLNVNFHRZTI-HNNXBMFYSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc(O)c(O)c2)cc1	ZINC000085875816	568838176	/nfs/dbraw/zinc/83/81/76/568838176.db2.gz	LREVLNVNFHRZTI-HNNXBMFYSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
COc1ccccc1[C@@H]1CC(=O)Oc2c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc-3c21	ZINC000096115696	569383256	/nfs/dbraw/zinc/38/32/56/569383256.db2.gz	KYROTJCFQFLAOV-HNNXBMFYSA-N	-1	1	430.412	4.321	50	10	biogenic	IICAMM
O=C(NCc1ccc(N2CCCC2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000010112162	569577942	/nfs/dbraw/zinc/57/79/42/569577942.db2.gz	YRAMOUHAMVKKAI-UHFFFAOYSA-N	-1	1	435.549	4.018	50	10		IICAMM
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000001197270	132239276	/nfs/dbraw/zinc/23/92/76/132239276.db2.gz	DVPOZLGNMSDJRM-WUXMJOGZSA-N	-1	1	427.696	4.184	50	10		IICAMM
COc1ccc(OCCCOc2c(C=C3SC(=S)[N-]C3=O)cccc2OC)cc1	ZINC000002874268	555851389	/nfs/dbraw/zinc/85/13/89/555851389.db2.gz	DHAGHFMCSZUXIC-QGOAFFKASA-N	-1	1	431.535	4.041	50	10		IICAMM
Cc1ccc(S(=O)(=O)Nc2cc(C)c([O-])c(Br)c2Br)cc1	ZINC000006142933	556077502	/nfs/dbraw/zinc/07/75/02/556077502.db2.gz	BEEBWHDZVNRBNB-UHFFFAOYSA-N	-1	1	435.137	4.335	50	10		IICAMM
Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1ccc(C(=O)N2CCOCC2)cc1	ZINC000015930140	556565051	/nfs/dbraw/zinc/56/50/51/556565051.db2.gz	CDWRTJHRIIVSQR-QJOMJCCJSA-N	-1	1	440.503	4.031	50	10		IICAMM
Cc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1ccc(C(=O)[O-])c(O)c1	ZINC000020036779	556970530	/nfs/dbraw/zinc/97/05/30/556970530.db2.gz	JEKWLXZPWDUEGU-DHDCSXOGSA-N	-1	1	444.285	4.188	50	10		IICAMM
CC[C@H](C)c1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21	ZINC000001219092	568740959	/nfs/dbraw/zinc/74/09/59/568740959.db2.gz	JQQNHZVUEOVXHK-INIZCTEOSA-N	-1	1	447.560	4.148	50	10		IICAMM
O=C1[N-]C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2Cl)C(=O)N1	ZINC000008766664	569474852	/nfs/dbraw/zinc/47/48/52/569474852.db2.gz	MMZDZIREUGDDTJ-UHFFFAOYSA-N	-1	1	435.661	4.271	50	10		IICAMM
O=C1[N-]C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C(=O)N1	ZINC000008766664	569474853	/nfs/dbraw/zinc/47/48/53/569474853.db2.gz	MMZDZIREUGDDTJ-UHFFFAOYSA-N	-1	1	435.661	4.271	50	10		IICAMM
Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)NC1=S	ZINC000009323244	132313730	/nfs/dbraw/zinc/31/37/30/132313730.db2.gz	ZGPMVNXNXXNCRQ-LDADJPATSA-N	-1	1	446.484	4.093	50	10		IICAMM
O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)NC(=O)N(C4CCCCC4)C3=O)o2)ccc1Cl	ZINC000015837042	526341515	/nfs/dbraw/zinc/34/15/15/526341515.db2.gz	BPZYGICGBZZDQD-WJDWOHSUSA-N	-1	1	442.855	4.093	50	10		IICAMM
O=C1[N-]C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1	ZINC000008842999	569478478	/nfs/dbraw/zinc/47/84/78/569478478.db2.gz	RHMGWTZRYQDTCU-UHFFFAOYSA-N	-1	1	436.207	4.070	50	10		IICAMM
O=C1[N-]C(=O)/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1	ZINC000008842999	569478479	/nfs/dbraw/zinc/47/84/79/569478479.db2.gz	RHMGWTZRYQDTCU-UHFFFAOYSA-N	-1	1	436.207	4.070	50	10		IICAMM
O=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn21)c1ccc([O-])c(O)c1	ZINC000002968999	556151925	/nfs/dbraw/zinc/15/19/25/556151925.db2.gz	UQZSQAVVUYADSW-UHFFFAOYSA-N	-1	1	428.473	4.331	50	10		IICAMM
CCCSc1nnc(-c2ccccc2NC=C2C(C)=NN(c3ccccc3)C2=O)c(=O)[n-]1	ZINC000015015568	556484729	/nfs/dbraw/zinc/48/47/29/556484729.db2.gz	YMBOGHSYUNKTCU-JXAWBTAJSA-N	-1	1	446.536	4.465	50	10		IICAMM
CCCSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[n-]1	ZINC000015015568	556484731	/nfs/dbraw/zinc/48/47/31/556484731.db2.gz	YMBOGHSYUNKTCU-JXAWBTAJSA-N	-1	1	446.536	4.465	50	10		IICAMM
Cc1ccc(N2C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)cc1	ZINC000008742846	132292488	/nfs/dbraw/zinc/29/24/88/132292488.db2.gz	BENSUKRITBUIIY-LDADJPATSA-N	-1	1	432.457	4.196	50	10		IICAMM
COc1cccc(OCCCOc2c(C=C3SC(=S)[N-]C3=O)cccc2OC)c1	ZINC000002882659	555856241	/nfs/dbraw/zinc/85/62/41/555856241.db2.gz	MPFOKXBFUYZJBS-LDADJPATSA-N	-1	1	431.535	4.041	50	10		IICAMM
CC[C@@H](C)c1ccc(OCCn2cc(C=C3C(=O)[N-]C(=S)NC3=O)c3ccccc32)cc1	ZINC000002954897	556150874	/nfs/dbraw/zinc/15/08/74/556150874.db2.gz	BCIJTSAVEIBVSM-MRXNPFEDSA-N	-1	1	447.560	4.148	50	10		IICAMM
COc1ccc(-c2coc3c(c([O-])cc4c3[C@@H](c3ccc(O)c(O)c3)CC(=O)O4)c2=O)cc1	ZINC000085875819	568838162	/nfs/dbraw/zinc/83/81/62/568838162.db2.gz	LREVLNVNFHRZTI-OAHLLOKOSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2ccc(O)c(O)c2)cc1	ZINC000085875819	568838163	/nfs/dbraw/zinc/83/81/63/568838163.db2.gz	LREVLNVNFHRZTI-OAHLLOKOSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(Cc2ccccc2)cc([N+](=O)[O-])c1[O-]	ZINC000334162600	569402256	/nfs/dbraw/zinc/40/22/56/569402256.db2.gz	CAUSUDHNCKFSMN-UNOMPAQXSA-N	-1	1	449.850	4.006	50	10		IICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](C1CCCCC1)CC(=O)O2	ZINC000217872727	569454386	/nfs/dbraw/zinc/45/43/86/569454386.db2.gz	ZCPUXNNLBRCRIX-CYBMUJFWSA-N	-1	1	438.432	4.255	50	10	biogenic	IICAMM
CN(C)Cc1c([O-])ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc21	ZINC000003251537	555909008	/nfs/dbraw/zinc/90/90/08/555909008.db2.gz	UGJAWIIEBIFHKV-UHFFFAOYSA-N	-1	1	429.398	4.432	50	10		IICAMM
Cc1ccccc1N1OC2=C([O-])N(c3ccccc3)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1	ZINC000003880259	555950467	/nfs/dbraw/zinc/95/04/67/555950467.db2.gz	GLPRDMNJRZUXOQ-TZRRMPRUSA-N	-1	1	427.504	4.112	50	10		IICAMM
CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3C)c2=O)cc1	ZINC000004179358	555974114	/nfs/dbraw/zinc/97/41/14/555974114.db2.gz	RSFZMSLAKLJFGQ-RCCKNPSSSA-N	-1	1	440.569	4.052	50	10		IICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1ccccc1OC	ZINC000015857282	556557873	/nfs/dbraw/zinc/55/78/73/556557873.db2.gz	NBYOLUVFGNUYRC-XSFVSMFZSA-N	-1	1	445.562	4.431	50	10		IICAMM
COc1cccc(/C=C2\C(=O)[N-]C(=S)NC2=O)c1OCc1ccc(Cl)cc1Cl	ZINC000001175275	568735645	/nfs/dbraw/zinc/73/56/45/568735645.db2.gz	AIQXNFZBJHVIDU-UHFFFAOYSA-N	-1	1	437.304	4.336	50	10		IICAMM
COc1cccc(/C=C2/C(=O)[N-]C(=S)NC2=O)c1OCc1ccc(Cl)cc1Cl	ZINC000001175275	568735648	/nfs/dbraw/zinc/73/56/48/568735648.db2.gz	AIQXNFZBJHVIDU-UHFFFAOYSA-N	-1	1	437.304	4.336	50	10		IICAMM
COc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1OCc1ccc(Cl)cc1Cl	ZINC000001175275	568735651	/nfs/dbraw/zinc/73/56/51/568735651.db2.gz	AIQXNFZBJHVIDU-UHFFFAOYSA-N	-1	1	437.304	4.336	50	10		IICAMM
Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(I)c(C)c1	ZINC000001176109	568735883	/nfs/dbraw/zinc/73/58/83/568735883.db2.gz	HTOASFOEDCGLHJ-NVNXTCNLSA-N	-1	1	438.290	4.331	50	10		IICAMM
Cc1c(Br)c(O)c(C(C)C)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000006142720	568845413	/nfs/dbraw/zinc/84/54/13/568845413.db2.gz	RXCNCAARFILFPS-UHFFFAOYSA-N	-1	1	429.292	4.296	50	10		IICAMM
CCCCC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)NC1=O)C[C@H](C(C)(C)C)CC2	ZINC000040476949	569506590	/nfs/dbraw/zinc/50/65/90/569506590.db2.gz	JMKUTAVSNLTLJD-GFCCVEGCSA-N	-1	1	447.626	4.099	50	10		IICAMM
O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)NC(=O)N(C4CCCCC4)C3=O)o2)c1	ZINC000012868223	526370490	/nfs/dbraw/zinc/37/04/90/526370490.db2.gz	NITZCLZBZVGGMH-LFIBNONCSA-N	-1	1	442.855	4.093	50	10		IICAMM
Cc1ccccc1N1C(=O)C(=Cc2cccn2-c2cccc(C(=O)[O-])c2)C(=O)NC1=S	ZINC000036503742	569115659	/nfs/dbraw/zinc/11/56/59/569115659.db2.gz	NZZMKBBUWMSSOR-AQTBWJFISA-N	-1	1	431.473	4.156	50	10		IICAMM
Cc1cc(C=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1	ZINC000002234216	569211090	/nfs/dbraw/zinc/21/10/90/569211090.db2.gz	ASXMUTJIDIQDSJ-MOSHPQCFSA-N	-1	1	425.529	4.193	50	10		IICAMM
O=C1[N-]C(=S)S/C1=C/c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000002950102	569427269	/nfs/dbraw/zinc/42/72/69/569427269.db2.gz	KPUFSNNHTLPDAU-WOJGMQOQSA-N	-1	1	427.528	4.096	50	10		IICAMM
CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)cc1	ZINC000008659842	569469733	/nfs/dbraw/zinc/46/97/33/569469733.db2.gz	VYYKNQNHPUJGEN-XSFVSMFZSA-N	-1	1	446.960	4.089	50	10		IICAMM
Cc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000022228888	524450378	/nfs/dbraw/zinc/45/03/78/524450378.db2.gz	GXSDIECSCYTMJX-WQRHYEAKSA-N	-1	1	430.507	4.158	50	10		IICAMM
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1	ZINC000016694227	556627968	/nfs/dbraw/zinc/62/79/68/556627968.db2.gz	MZNNTWODNNLXLW-UYRXBGFRSA-N	-1	1	446.960	4.135	50	10		IICAMM
O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)C1=Cc1ccc([O-])c([N+](=O)[O-])c1	ZINC000016676227	557475115	/nfs/dbraw/zinc/47/51/15/557475115.db2.gz	FUHDLJPFSULWAL-BJMVGYQFSA-N	-1	1	438.248	4.279	50	10		IICAMM
Cc1ccccc1N1OC2=C([O-])N(c3ccccc3)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1	ZINC000238899454	557842000	/nfs/dbraw/zinc/84/20/00/557842000.db2.gz	GLPRDMNJRZUXOQ-VXNXHJTFSA-N	-1	1	427.504	4.112	50	10		IICAMM
COc1cc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)ccc1O	ZINC000096113863	569382659	/nfs/dbraw/zinc/38/26/59/569382659.db2.gz	SOWHRAGUTSEBIG-AWEZNQCLSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
CC(C)(C)OC(=O)N1CCN(Cc2c3c(C(=O)c4ccco4)coc3ccc2[O-])CC1	ZINC000218046269	569456102	/nfs/dbraw/zinc/45/61/02/569456102.db2.gz	ACFQTYKEPZAXKI-UHFFFAOYSA-N	-1	1	426.469	4.015	50	10	biogenic	IICAMM
CC(=O)N1N=C(c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)C[C@@H]1c1ccccc1O	ZINC000009489509	569540008	/nfs/dbraw/zinc/54/00/08/569540008.db2.gz	GQYVOZHODFWNDC-HSZRJFAPSA-N	-1	1	449.532	4.199	50	10		IICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccc(OC)cc1	ZINC000015800444	520634738	/nfs/dbraw/zinc/63/47/38/520634738.db2.gz	LDMKOPGJLBEHCA-UYRXBGFRSA-N	-1	1	431.535	4.041	50	10		IICAMM
Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=C2SC(=S)[N-]C2=O)cc1	ZINC000016115864	556584109	/nfs/dbraw/zinc/58/41/09/556584109.db2.gz	AMMLRJXASLDSNQ-UNOMPAQXSA-N	-1	1	441.555	4.405	50	10		IICAMM
CC[C@@H](C)c1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21	ZINC000001219091	568740801	/nfs/dbraw/zinc/74/08/01/568740801.db2.gz	JQQNHZVUEOVXHK-MRXNPFEDSA-N	-1	1	447.560	4.148	50	10		IICAMM
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1	ZINC000095470938	569371838	/nfs/dbraw/zinc/37/18/38/569371838.db2.gz	CKSZNJUSAOXIBT-UYRXBGFRSA-N	-1	1	446.960	4.135	50	10		IICAMM
COc1ccccc1[C@H]1CC(=O)Oc2c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc-3c21	ZINC000096115697	569383367	/nfs/dbraw/zinc/38/33/67/569383367.db2.gz	KYROTJCFQFLAOV-OAHLLOKOSA-N	-1	1	430.412	4.321	50	10	biogenic	IICAMM
O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115720	569383393	/nfs/dbraw/zinc/38/33/93/569383393.db2.gz	WFJSPEUJUTTXLH-CQSZACIVSA-N	-1	1	444.395	4.041	50	10	biogenic	IICAMM
CC[C@@H](C)N1C(=O)/C(=C/c2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)[N-]C1=S	ZINC000009452870	132318123	/nfs/dbraw/zinc/31/81/23/132318123.db2.gz	LYRIIAPEFWBJHG-WNSCPLKPSA-N	-1	1	433.577	4.065	50	10		IICAMM
Cc1cccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)c1C	ZINC000012628345	524531037	/nfs/dbraw/zinc/53/10/37/524531037.db2.gz	QNRFBPVWLXRJCH-PDGQHHTCSA-N	-1	1	446.484	4.093	50	10		IICAMM
Cc1ccccc1N1OC2=C([O-])N(c3ccccc3)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1	ZINC000238899449	557842037	/nfs/dbraw/zinc/84/20/37/557842037.db2.gz	GLPRDMNJRZUXOQ-HJOGWXRNSA-N	-1	1	427.504	4.112	50	10		IICAMM
O=C([O-])c1ccc([C@@H]2CC(=O)Oc3c(O)c(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1	ZINC000096114596	569382843	/nfs/dbraw/zinc/38/28/43/569382843.db2.gz	LPCLDRMAASOYKL-HNNXBMFYSA-N	-1	1	444.395	4.010	50	10	biogenic	IICAMM
O=C([O-])c1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1	ZINC000096114596	569382845	/nfs/dbraw/zinc/38/28/45/569382845.db2.gz	LPCLDRMAASOYKL-HNNXBMFYSA-N	-1	1	444.395	4.010	50	10	biogenic	IICAMM
COc1cccc(OCCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2OC)c1	ZINC000002878379	555853629	/nfs/dbraw/zinc/85/36/29/555853629.db2.gz	BSHXBDSLHKGEMF-XDHOZWIPSA-N	-1	1	431.535	4.041	50	10		IICAMM
O=C1[N-]C(=S)S/C1=C\c1cccc(OCCOc2ccc(Br)cc2)c1	ZINC000002993595	555875716	/nfs/dbraw/zinc/87/57/16/555875716.db2.gz	LEHXKHNWJYWLQI-WJDWOHSUSA-N	-1	1	436.352	4.396	50	10		IICAMM
Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C(C)C)c(Br)c1O	ZINC000006142721	556077499	/nfs/dbraw/zinc/07/74/99/556077499.db2.gz	WHBUJXVIOFIKBK-UHFFFAOYSA-N	-1	1	429.292	4.296	50	10		IICAMM
CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)cc1	ZINC000016672140	556622009	/nfs/dbraw/zinc/62/20/09/556622009.db2.gz	OXPHCRNBOYHDLR-ZHZULCJRSA-N	-1	1	446.960	4.089	50	10		IICAMM
C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)cc1	ZINC000252517915	556690989	/nfs/dbraw/zinc/69/09/89/556690989.db2.gz	VAOZHFOARDPBBC-GQWLDOHISA-N	-1	1	441.959	4.035	50	10		IICAMM
O=S(=O)(Nc1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1ccc(Cl)cc1	ZINC000002685352	562929752	/nfs/dbraw/zinc/92/97/52/562929752.db2.gz	CLTMZTQXUGUMOX-UHFFFAOYSA-N	-1	1	432.914	4.269	50	10		IICAMM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000038185377	569462354	/nfs/dbraw/zinc/46/23/54/569462354.db2.gz	GOVMUTLUPYGYMP-GHXNOFRVSA-N	-1	1	445.815	4.168	50	10		IICAMM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(Cl)c3O)C2=O)c1	ZINC000009434826	132317445	/nfs/dbraw/zinc/31/74/45/132317445.db2.gz	IVBBJLUJUJXTOO-AUWJEWJLSA-N	-1	1	449.688	4.091	50	10		IICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1cccc(OC)c1	ZINC000015857146	556557936	/nfs/dbraw/zinc/55/79/36/556557936.db2.gz	MNWDKVNAQYCRJC-DEDYPNTBSA-N	-1	1	445.562	4.431	50	10		IICAMM
O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4F)C3=O)o2)cc1	ZINC000016955888	556650323	/nfs/dbraw/zinc/65/03/23/556650323.db2.gz	IVEMSGHVLIZORC-PTNGSMBKSA-N	-1	1	436.420	4.456	50	10		IICAMM
[O-]c1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1	ZINC000019634424	563022810	/nfs/dbraw/zinc/02/28/10/563022810.db2.gz	CNAPXSVYNCJBGH-UHFFFAOYSA-N	-1	1	440.179	4.235	50	10		IICAMM
Cc1ccc(C)c(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)c1	ZINC000002685375	556119038	/nfs/dbraw/zinc/11/90/38/556119038.db2.gz	JBMGUIKTRXIFRQ-UHFFFAOYSA-N	-1	1	426.523	4.232	50	10		IICAMM
O=C([O-])c1cccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)o2)c1	ZINC000017159588	556670559	/nfs/dbraw/zinc/67/05/59/556670559.db2.gz	BXDQZCAUWFWBRT-BOPFTXTBSA-N	-1	1	436.420	4.456	50	10		IICAMM
O=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1)c1cccc([N+](=O)[O-])c1	ZINC000100011086	557237334	/nfs/dbraw/zinc/23/73/34/557237334.db2.gz	NVMCTYFWKJPYBA-UHFFFAOYSA-N	-1	1	427.631	4.035	50	10		IICAMM
COc1cc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)ccc1O	ZINC000096113864	569382781	/nfs/dbraw/zinc/38/27/81/569382781.db2.gz	SOWHRAGUTSEBIG-CQSZACIVSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](C1CCCCC1)CC(=O)O2	ZINC000217872642	569454420	/nfs/dbraw/zinc/45/44/20/569454420.db2.gz	ZCPUXNNLBRCRIX-ZDUSSCGKSA-N	-1	1	438.432	4.255	50	10	biogenic	IICAMM
O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc([O-])c(O)c1	ZINC000002375364	562927217	/nfs/dbraw/zinc/92/72/17/562927217.db2.gz	XPVYWAPJBOLDNP-UHFFFAOYSA-N	-1	1	438.896	4.369	50	10		IICAMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12	ZINC000004062952	568760076	/nfs/dbraw/zinc/76/00/76/568760076.db2.gz	BLXOFAJPWVBGGZ-HYARGMPZSA-N	-1	1	438.443	4.059	50	10		IICAMM
COc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096115967	569383521	/nfs/dbraw/zinc/38/35/21/569383521.db2.gz	DFEUHEKRQHBFFD-CQSZACIVSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1O	ZINC000096116151	569383628	/nfs/dbraw/zinc/38/36/28/569383628.db2.gz	IPFIBQOGDMTRHP-AWEZNQCLSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)c1ccc([O-])c(O)c1	ZINC000002908980	569424681	/nfs/dbraw/zinc/42/46/81/569424681.db2.gz	IYBYGYYAVLJTAQ-UHFFFAOYSA-N	-1	1	442.493	4.032	50	10		IICAMM
Cc1ccc(Cn2c(=O)c3ccccc3nc2SCC(=O)c2ccc([O-])c(O)c2)cc1	ZINC000008954268	569490061	/nfs/dbraw/zinc/49/00/61/569490061.db2.gz	DLCXCZZIZVEGIR-UHFFFAOYSA-N	-1	1	432.501	4.139	50	10		IICAMM
COc1ccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)n2-c2ccccc2)cc1	ZINC000001275236	555688701	/nfs/dbraw/zinc/68/87/01/555688701.db2.gz	ARCCWIRTDHVJAI-UHFFFAOYSA-N	-1	1	433.489	4.329	50	10		IICAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1	ZINC000003073047	556308035	/nfs/dbraw/zinc/30/80/35/556308035.db2.gz	LGLVFYQHJBBAGB-UHFFFAOYSA-N	-1	1	442.503	4.110	50	10		IICAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1	ZINC000003073047	556308036	/nfs/dbraw/zinc/30/80/36/556308036.db2.gz	LGLVFYQHJBBAGB-UHFFFAOYSA-N	-1	1	442.503	4.110	50	10		IICAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1	ZINC000003073047	556308039	/nfs/dbraw/zinc/30/80/39/556308039.db2.gz	LGLVFYQHJBBAGB-UHFFFAOYSA-N	-1	1	442.503	4.110	50	10		IICAMM
Cc1c(NS(=O)(=O)c2ccccc2)cc(C(C)C)c([O-])c1S(=O)(=O)c1ccccc1	ZINC000002503809	569406041	/nfs/dbraw/zinc/40/60/41/569406041.db2.gz	LRKVSWKZNLNUGN-UHFFFAOYSA-N	-1	1	445.562	4.458	50	10		IICAMM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000038185490	569462311	/nfs/dbraw/zinc/46/23/11/569462311.db2.gz	ITHKKRRVOGERDQ-MLPAPPSSSA-N	-1	1	445.815	4.168	50	10		IICAMM
O=C1[N-]C(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O	ZINC000001126191	555640750	/nfs/dbraw/zinc/64/07/50/555640750.db2.gz	IIBNBOUXOJSYET-WQRHYEAKSA-N	-1	1	431.498	4.135	50	10		IICAMM
Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(I)c(C)c1	ZINC000015769680	556549845	/nfs/dbraw/zinc/54/98/45/556549845.db2.gz	HTOASFOEDCGLHJ-OVCLIPMQSA-N	-1	1	438.290	4.331	50	10		IICAMM
COc1ccccc1OCCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC	ZINC000015857056	556557963	/nfs/dbraw/zinc/55/79/63/556557963.db2.gz	JXQZLVLDUDNPDJ-CPNJWEJPSA-N	-1	1	431.535	4.041	50	10		IICAMM
CC(C)(C)c1ccc(Oc2nc3ccccn3c(=O)c2C=C2SC(=S)[N-]C2=O)cc1	ZINC000016735048	556633065	/nfs/dbraw/zinc/63/30/65/556633065.db2.gz	NIUXJSXXBNENCI-VBKFSLOCSA-N	-1	1	437.546	4.273	50	10		IICAMM
Cc1ccc(OCCn2cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c3ccccc32)cc1	ZINC000000813027	557254122	/nfs/dbraw/zinc/25/41/22/557254122.db2.gz	NITBRSIPCGWGSJ-JJIBRWJFSA-N	-1	1	437.499	4.490	50	10		IICAMM
O=C([N-]N1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S)c1ccc(Cl)cc1Cl	ZINC000027533893	557264521	/nfs/dbraw/zinc/26/45/21/557264521.db2.gz	VQORZZSDACWMBW-RIYZIHGNSA-N	-1	1	449.344	4.416	50	10		IICAMM
O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)ccc21	ZINC000006089029	568823298	/nfs/dbraw/zinc/82/32/98/568823298.db2.gz	JOJLMWOYOCSIND-UHFFFAOYSA-N	-1	1	431.391	4.282	50	10		IICAMM
COc1cc(C=C2SC(=O)[N-]C2=S)ccc1OCC(=O)Nc1ccc(Cl)cc1	ZINC000009244432	569515062	/nfs/dbraw/zinc/51/50/62/569515062.db2.gz	YYXMHQLFSVCZPP-SXGWCWSVSA-N	-1	1	434.926	4.491	50	10		IICAMM
Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)NC2=S)c1C	ZINC000009323237	132313681	/nfs/dbraw/zinc/31/36/81/132313681.db2.gz	XETJVQMWQQRQOI-LDADJPATSA-N	-1	1	446.484	4.093	50	10		IICAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(C)c1	ZINC000002503430	555784856	/nfs/dbraw/zinc/78/48/56/555784856.db2.gz	JOPACXQHSVOTTM-UHFFFAOYSA-N	-1	1	444.512	4.168	50	10		IICAMM
O=C([O-])c1cc(-c2ccc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)o2)ccc1Cl	ZINC000015799980	556552805	/nfs/dbraw/zinc/55/28/05/556552805.db2.gz	PDOKWUQBHPRJOB-DHDCSXOGSA-N	-1	1	440.795	4.394	50	10		IICAMM
CCN1C(=O)C(=Cc2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)[N-]C1=S	ZINC000002335436	569274793	/nfs/dbraw/zinc/27/47/93/569274793.db2.gz	UXUOQJMUOQWQAA-SFQUDFHCSA-N	-1	1	425.941	4.390	50	10		IICAMM
COc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096115966	569383418	/nfs/dbraw/zinc/38/34/18/569383418.db2.gz	DFEUHEKRQHBFFD-AWEZNQCLSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115719	569383444	/nfs/dbraw/zinc/38/34/44/569383444.db2.gz	WFJSPEUJUTTXLH-AWEZNQCLSA-N	-1	1	444.395	4.041	50	10	biogenic	IICAMM
Cc1c(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl	ZINC000002977989	569433616	/nfs/dbraw/zinc/43/36/16/569433616.db2.gz	DIRRTCCXTIEXDX-UHFFFAOYSA-N	-1	1	444.343	4.219	50	10		IICAMM
O=C1[N-]C(=S)S/C1=C\c1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1	ZINC000008860890	569479935	/nfs/dbraw/zinc/47/99/35/569479935.db2.gz	RDNLDEBUUPFGFH-WQRHYEAKSA-N	-1	1	427.528	4.096	50	10		IICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1cc(C)cc([N+](=O)[O-])c1	ZINC000009296548	569520459	/nfs/dbraw/zinc/52/04/59/569520459.db2.gz	BEHHFBDNLNTHSG-RQZCQDPDSA-N	-1	1	444.490	4.010	50	10		IICAMM
COc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2-c2ccccc2)cc1	ZINC000001260961	555688102	/nfs/dbraw/zinc/68/81/02/555688102.db2.gz	LZMUPYCZXKYMER-UHFFFAOYSA-N	-1	1	433.489	4.329	50	10		IICAMM
Cc1ccccc1N1OC2=C([O-])N(c3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1	ZINC000011617179	556342788	/nfs/dbraw/zinc/34/27/88/556342788.db2.gz	GLPRDMNJRZUXOQ-WXFUMESZSA-N	-1	1	427.504	4.112	50	10		IICAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NCCC(c1ccccc1)c1ccccc1	ZINC000013574955	556525062	/nfs/dbraw/zinc/52/50/62/556525062.db2.gz	CGVLSUQWSGZJNJ-UHFFFAOYSA-N	-1	1	443.499	4.394	50	10		IICAMM
COC(=O)C[C@@H]1c2cccnc2Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21	ZINC000096221061	569386713	/nfs/dbraw/zinc/38/67/13/569386713.db2.gz	YRYFETJUZSNNOB-CQSZACIVSA-N	-1	1	431.400	4.067	50	10	biogenic	IICAMM
Cc1cc(C)cc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)NC2=S)c1	ZINC000009724331	132327717	/nfs/dbraw/zinc/32/77/17/132327717.db2.gz	QACCIOUTGAIGRZ-UNOMPAQXSA-N	-1	1	446.484	4.093	50	10		IICAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1	ZINC000002594515	555789537	/nfs/dbraw/zinc/78/95/37/555789537.db2.gz	HBAOKWBRQDXTMH-UHFFFAOYSA-N	-1	1	425.268	4.466	50	10		IICAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1	ZINC000002594515	555789541	/nfs/dbraw/zinc/78/95/41/555789541.db2.gz	HBAOKWBRQDXTMH-UHFFFAOYSA-N	-1	1	425.268	4.466	50	10		IICAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1	ZINC000002594515	555789544	/nfs/dbraw/zinc/78/95/44/555789544.db2.gz	HBAOKWBRQDXTMH-UHFFFAOYSA-N	-1	1	425.268	4.466	50	10		IICAMM
N=C1/C(=C/c2ccc([O-])c(Br)c2)C(=O)N=C2SC=C(c3ccccc3)N21	ZINC000020025214	556967351	/nfs/dbraw/zinc/96/73/51/556967351.db2.gz	KMBXPKAPHWMXQS-DBXDWNGZSA-N	-1	1	426.295	4.459	50	10		IICAMM
O=C1[N-]C(=S)S/C1=C\c1ccccc1OS(=O)(=O)c1ccc2ccccc2c1	ZINC000002949977	555866056	/nfs/dbraw/zinc/86/60/56/555866056.db2.gz	RQZQPWFKEYHUGK-PDGQHHTCSA-N	-1	1	427.528	4.096	50	10		IICAMM
CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)cc1	ZINC000016671982	556622017	/nfs/dbraw/zinc/62/20/17/556622017.db2.gz	CPBWAZMTZZLOCS-JCMHNJIXSA-N	-1	1	440.569	4.052	50	10		IICAMM
COc1ccccc1N1C(=O)C(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)NC1=S	ZINC000033286902	557064245	/nfs/dbraw/zinc/06/42/45/557064245.db2.gz	RIWKIDNYOWDHJH-FOWTUZBSSA-N	-1	1	448.456	4.325	50	10		IICAMM
Cc1c(/C=C2\C(=O)[N-]C(=O)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl	ZINC000001409502	568897673	/nfs/dbraw/zinc/89/76/73/568897673.db2.gz	WCWBUFTXDKYNMO-UHFFFAOYSA-N	-1	1	428.275	4.054	50	10		IICAMM
Cc1c(/C=C2/C(=O)[N-]C(=O)NC2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl	ZINC000001409502	568897675	/nfs/dbraw/zinc/89/76/75/568897675.db2.gz	WCWBUFTXDKYNMO-UHFFFAOYSA-N	-1	1	428.275	4.054	50	10		IICAMM
COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1	ZINC000096114094	569382702	/nfs/dbraw/zinc/38/27/02/569382702.db2.gz	PDRHDYOOTFTDAG-INIZCTEOSA-N	-1	1	430.412	4.321	50	10	biogenic	IICAMM
O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)cc4)C3=O)o2)ccc1Cl	ZINC000008853701	569479586	/nfs/dbraw/zinc/47/95/86/569479586.db2.gz	SPQXOQXFQCQUBV-YBEGLDIGSA-N	-1	1	443.242	4.413	50	10		IICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1ccc(OC)cc1	ZINC000015857180	556557980	/nfs/dbraw/zinc/55/79/80/556557980.db2.gz	UNRWXLDLUFTYNM-XSFVSMFZSA-N	-1	1	445.562	4.431	50	10		IICAMM
Cc1ccccc1N1OC2=C([O-])N(c3ccccc3)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1	ZINC000169616066	557207896	/nfs/dbraw/zinc/20/78/96/557207896.db2.gz	GLPRDMNJRZUXOQ-SGNDLWITSA-N	-1	1	427.504	4.112	50	10		IICAMM
COc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1	ZINC000027532431	569266658	/nfs/dbraw/zinc/26/66/58/569266658.db2.gz	XNYVXYDLRJJISX-UHFFFAOYSA-N	-1	1	437.304	4.336	50	10		IICAMM
COc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1	ZINC000027532431	569266660	/nfs/dbraw/zinc/26/66/60/569266660.db2.gz	XNYVXYDLRJJISX-UHFFFAOYSA-N	-1	1	437.304	4.336	50	10		IICAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1	ZINC000027532431	569266662	/nfs/dbraw/zinc/26/66/62/569266662.db2.gz	XNYVXYDLRJJISX-UHFFFAOYSA-N	-1	1	437.304	4.336	50	10		IICAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(Sc2cccc3cccnc32)c([N+](=O)[O-])c1	ZINC000003073040	569439860	/nfs/dbraw/zinc/43/98/60/569439860.db2.gz	BWDHGGKSGYFGSI-UHFFFAOYSA-N	-1	1	436.474	4.049	50	10		IICAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(Sc2cccc3cccnc32)c([N+](=O)[O-])c1	ZINC000003073040	569439861	/nfs/dbraw/zinc/43/98/61/569439861.db2.gz	BWDHGGKSGYFGSI-UHFFFAOYSA-N	-1	1	436.474	4.049	50	10		IICAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Sc2cccc3cccnc32)c([N+](=O)[O-])c1	ZINC000003073040	569439862	/nfs/dbraw/zinc/43/98/62/569439862.db2.gz	BWDHGGKSGYFGSI-UHFFFAOYSA-N	-1	1	436.474	4.049	50	10		IICAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NCC(c1ccccc1)c1ccccc1	ZINC000009429728	569533730	/nfs/dbraw/zinc/53/37/30/569533730.db2.gz	PNXOTQRSCNHGCD-UHFFFAOYSA-N	-1	1	429.472	4.003	50	10		IICAMM
Cc1cc(C(=O)CSc2nc([O-])cc(=O)n2CC(C)C)c(C)n1-c1ccc(C)cc1	ZINC000013063439	556452042	/nfs/dbraw/zinc/45/20/42/556452042.db2.gz	WWZJVQZTBFWCFP-UHFFFAOYSA-N	-1	1	425.554	4.296	50	10		IICAMM
CC1=NN(c2ccc(Br)c(C)c2C)C(=O)C1=CNc1ccc(C(=O)[O-])cc1	ZINC000020036771	556970569	/nfs/dbraw/zinc/97/05/69/556970569.db2.gz	BQDMOQIYLYNIMB-YBEGLDIGSA-N	-1	1	428.286	4.483	50	10		IICAMM
Cc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1	ZINC000020036771	556970572	/nfs/dbraw/zinc/97/05/72/556970572.db2.gz	BQDMOQIYLYNIMB-YBEGLDIGSA-N	-1	1	428.286	4.483	50	10		IICAMM
COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1O	ZINC000096116152	569383595	/nfs/dbraw/zinc/38/35/95/569383595.db2.gz	IPFIBQOGDMTRHP-CQSZACIVSA-N	-1	1	446.411	4.026	50	10	biogenic	IICAMM
CCc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)cc1	ZINC000002685380	569416903	/nfs/dbraw/zinc/41/69/03/569416903.db2.gz	QDGHREVQMWQVBQ-UHFFFAOYSA-N	-1	1	426.523	4.178	50	10		IICAMM
O=C1[N-]C(=S)S/C1=C/c1cc(Br)ccc1OCCOc1ccccc1	ZINC000002997469	569435055	/nfs/dbraw/zinc/43/50/55/569435055.db2.gz	CLZSULVOOXBMPC-LFIBNONCSA-N	-1	1	436.352	4.396	50	10		IICAMM
O=C([N-]N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccc(Cl)cc1Cl	ZINC000008870263	569480520	/nfs/dbraw/zinc/48/05/20/569480520.db2.gz	VQORZZSDACWMBW-ZSOIEALJSA-N	-1	1	449.344	4.416	50	10		IICAMM
CCCCC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)NC1=O)C[C@@H](C(C)(C)C)CC2	ZINC000040476950	569506633	/nfs/dbraw/zinc/50/66/33/569506633.db2.gz	JMKUTAVSNLTLJD-LBPRGKRZSA-N	-1	1	447.626	4.099	50	10		IICAMM
Cc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1ccccc1C(=O)[O-]	ZINC000020036783	556970491	/nfs/dbraw/zinc/97/04/91/556970491.db2.gz	ZSHVMJLGUMRKBU-GDNBJRDFSA-N	-1	1	428.286	4.483	50	10		IICAMM
COc1cccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)c1	ZINC000096116355	569383577	/nfs/dbraw/zinc/38/35/77/569383577.db2.gz	LSVHCDFGQZKXOA-MRXNPFEDSA-N	-1	1	430.412	4.321	50	10	biogenic	IICAMM
COc1ccccc1OCCCOc1c(C=C2SC(=S)[N-]C2=O)cccc1OC	ZINC000009553956	569546778	/nfs/dbraw/zinc/54/67/78/569546778.db2.gz	ZIZHCVWSEXYVGB-AQTBWJFISA-N	-1	1	431.535	4.041	50	10		IICAMM