smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(OCC(N)=O)c1	ZINC000409364542	529779324	/nfs/dbraw/zinc/77/93/24/529779324.db2.gz	YKOGNZCRHLYMDX-UHFFFAOYSA-N	0	0	381.392	0.914	40	30		GCEBRN
C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N/C(=O)c1ccn(C)n1	ZINC000011695600	530353334	/nfs/dbraw/zinc/35/33/34/530353334.db2.gz	XHAWCFMMHZENIW-BMRADRMJSA-N	0	0	375.435	0.458	40	30		GCEBRN
CC1(C)OC[C@@H]2O[C@@H](O)[C@@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O1	ZINC000005732839	209612100	/nfs/dbraw/zinc/61/21/00/209612100.db2.gz	UOKMAGUCFVZMFP-ZDEQEGDKSA-N	0	0	375.355	0.537	40	30		GCEBRN
N#Cc1c(N)n([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c(C#N)c1-c1ccccc1	ZINC000005540621	204139300	/nfs/dbraw/zinc/13/93/00/204139300.db2.gz	YCVBNENTOZMDIA-DNNBLBMLSA-N	0	0	384.417	0.822	40	30		GCEBRN
N#Cc1c(N)n([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c(C#N)c1-c1ccccc1	ZINC000005540617	204139416	/nfs/dbraw/zinc/13/94/16/204139416.db2.gz	YCVBNENTOZMDIA-MMTVNHQJSA-N	0	0	384.417	0.822	40	30		GCEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@@]12O	ZINC000038196290	518659227	/nfs/dbraw/zinc/65/92/27/518659227.db2.gz	ADBOAFOIAMBXJT-BVXJFWHXSA-N	0	0	376.405	0.803	40	30		GCEBRN
C=CCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000072236011	519195457	/nfs/dbraw/zinc/19/54/57/519195457.db2.gz	MOOHWQDZAAOWJT-ZDLGFXPLSA-N	0	0	383.368	0.974	40	30		GCEBRN
CC(C)NC(=O)CCn1c2nn(CC#N)c(=O)n2c2ccc(Cl)cc2c1=O	ZINC000048989207	519704253	/nfs/dbraw/zinc/70/42/53/519704253.db2.gz	RRDJEMCGHKWFHI-UHFFFAOYSA-N	0	0	388.815	0.903	40	30		GCEBRN
CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1	ZINC000035128914	520857038	/nfs/dbraw/zinc/85/70/38/520857038.db2.gz	ZIOZPIQAEYJTEU-ODLFYWEKSA-N	0	0	386.412	0.271	40	30		GCEBRN
COc1cc(/C=N/OCC(=O)N[C@H]2CCS(=O)(=O)C2)ccc1OC(F)F	ZINC000003351552	521999622	/nfs/dbraw/zinc/99/96/22/521999622.db2.gz	FKKHUIVWFKFICI-TUVHXFJTSA-N	0	0	392.380	0.950	40	30		GCEBRN
N#CC(=NNc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000102949491	526427795	/nfs/dbraw/zinc/42/77/95/526427795.db2.gz	MIAKJELIQRHPBR-OEAKJJBVSA-N	0	0	399.392	0.434	40	30		GCEBRN
O=S(=O)(N=C1NCN(Cc2cccnc2)CN1)c1cccc2nsnc21	ZINC000040387456	527206970	/nfs/dbraw/zinc/20/69/70/527206970.db2.gz	LJCVLPGUWQGNFA-UHFFFAOYSA-N	0	0	389.466	0.741	40	30		GCEBRN
COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@](C#N)(C(N)=O)[C@H]2C=CC(C(N)=O)=CN21	ZINC000005914696	570274388	/nfs/dbraw/zinc/27/43/88/570274388.db2.gz	VSZQUVTYPQTERU-CUYVQJCZSA-N	0	0	384.367	0.069	40	30		GCEBRN
O=C(/C=N/[O-])Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)/C=N/[O-])c2)c1	ZINC000006828786	570496206	/nfs/dbraw/zinc/49/62/06/570496206.db2.gz	KJASZASMMSSLCU-UHFFFAOYSA-P	0	0	386.412	0.539	40	30		GCEBRN
CC(=O)O[C@H](C=O)[C@H]1C[C@@H](OC(C)=O)[C@@H](n2cnc3c2nc[nH]c3=S)O1	ZINC000036644211	570567211	/nfs/dbraw/zinc/56/72/11/570567211.db2.gz	PNMYYUFNDJFMNN-CZFOOCMKSA-N	0	0	380.382	0.839	40	30		GCEBRN
N#Cc1c(N)n([C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c(C#N)c1-c1ccccc1	ZINC000005540623	570629802	/nfs/dbraw/zinc/62/98/02/570629802.db2.gz	YCVBNENTOZMDIA-UTXMOHQDSA-N	0	0	384.417	0.822	40	30		GCEBRN
C=C(C)C(=O)O[C@@H]1C[C@]23O[C@H]2C[C@@H](CO[C@@H]3O)[C@H]2O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000005052867	571043235	/nfs/dbraw/zinc/04/32/35/571043235.db2.gz	IRVVOXJBCBJUTP-DAHWCZDUSA-N	0	0	378.377	0.236	40	30		GCEBRN
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000222967853	571045442	/nfs/dbraw/zinc/04/54/42/571045442.db2.gz	BZEINXKYWSTIPK-AWEZNQCLSA-N	0	0	397.497	0.606	40	30		GCEBRN
COCc1cc(C)n(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)c1C#N	ZINC000409411719	231202371	/nfs/dbraw/zinc/20/23/71/231202371.db2.gz	KLVYFPJFJNCAEM-UHFFFAOYSA-N	0	0	390.421	0.461	40	30		GCEBRN
Cc1cc(-c2ccco2)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005955339	204159098	/nfs/dbraw/zinc/15/90/98/204159098.db2.gz	UICFNXTWPBWFNJ-UYJHQMFVSA-N	0	0	378.406	0.630	40	30		GCEBRN
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCCCC2	ZINC000005537116	204138490	/nfs/dbraw/zinc/13/84/90/204138490.db2.gz	UKPICPQZFRGKQT-UTSKFRMZSA-N	0	0	380.466	0.721	40	30		GCEBRN
C=CCn1c(Sc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)nnc1-c1cccnc1	ZINC000020427983	519260033	/nfs/dbraw/zinc/26/00/33/519260033.db2.gz	SBGYNGHVQPRQEQ-UHFFFAOYSA-N	0	0	396.436	0.951	40	30		GCEBRN
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12	ZINC000408974634	527110977	/nfs/dbraw/zinc/11/09/77/527110977.db2.gz	FTNWEMPUMGRGRK-ASKKUZCQSA-N	0	0	396.355	0.824	40	30		GCEBRN
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12	ZINC000408974636	527111090	/nfs/dbraw/zinc/11/10/90/527111090.db2.gz	FTNWEMPUMGRGRK-NLDJYOPPSA-N	0	0	396.355	0.824	40	30		GCEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	ZINC000118934891	570369003	/nfs/dbraw/zinc/36/90/03/570369003.db2.gz	RORUGVXGZMMYON-MEHMZKOBSA-N	0	0	378.465	0.752	40	30		GCEBRN
CCn1c(=O)/c(=C\c2ccccc2OC)s/c1=C(/C#N)C(=O)N1CCOCC1	ZINC000103573489	570412859	/nfs/dbraw/zinc/41/28/59/570412859.db2.gz	XJEJQPOAGJHIOU-QOUINGLLSA-N	0	0	399.472	0.300	40	30		GCEBRN
Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)Nc2ccc(C#N)cc2)N(C)S(=O)(=O)N1	ZINC000013566133	570656805	/nfs/dbraw/zinc/65/68/05/570656805.db2.gz	FXBIMQYXEPFYJA-JKSUJKDBSA-N	0	0	388.453	0.819	40	30		GCEBRN
CCOc1ccccc1NC(=O)[C@@H]1CC(=O)C(C(=O)OC)=C2C(=O)NCCN21	ZINC000008559070	570770860	/nfs/dbraw/zinc/77/08/60/570770860.db2.gz	MGGSLELELYWBTL-LBPRGKRZSA-N	0	0	387.392	0.224	40	30		GCEBRN
O=CC(=O)C(=O)C1NN(c2ccccc2)C(O)C1NNc1ccccc1[N+](=O)[O-]	ZINC000016488455	570926001	/nfs/dbraw/zinc/92/60/01/570926001.db2.gz	IWCFLPVQGDNTDH-IOXXGGNPSA-N	0	0	399.363	0.480	40	30		GCEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@@]12O	ZINC000004946607	571043343	/nfs/dbraw/zinc/04/33/43/571043343.db2.gz	ADBOAFOIAMBXJT-RSZOLUQQSA-N	0	0	376.405	0.803	40	30		GCEBRN
C#CCN(C(=O)C(F)(F)F)C(/C=C/C(=O)OC)(C(=O)OCC)C(=O)OCC	ZINC000005828342	209141623	/nfs/dbraw/zinc/14/16/23/209141623.db2.gz	UWXIYFBJOOQHED-CMDGGOBGSA-N	0	0	393.314	0.605	40	30		GCEBRN
COc1cc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O	ZINC000091690394	211202646	/nfs/dbraw/zinc/20/26/46/211202646.db2.gz	DLUCHTPPMXJBEG-UHFFFAOYSA-N	0	0	383.364	0.476	40	30		GCEBRN
C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccn(CC)n1	ZINC000101135256	518345304	/nfs/dbraw/zinc/34/53/04/518345304.db2.gz	IDSGCGDGVOVFMB-VLGSPTGOSA-N	0	0	389.462	0.941	40	30		GCEBRN
C=CCNC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000022228136	518880606	/nfs/dbraw/zinc/88/06/06/518880606.db2.gz	ZPXJCYKMAFYRFJ-UHFFFAOYSA-N	0	0	379.482	0.822	40	30		GCEBRN
C=CCn1c(SC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)nnc1-c1cccnc1	ZINC000020220060	519197060	/nfs/dbraw/zinc/19/70/60/519197060.db2.gz	BACHAZUGZQUHIO-AAEUAGOBSA-N	0	0	398.452	0.796	40	30		GCEBRN
CCCCCCCCCn1c(N(CCO)CCO)nc2c1c(=O)[nH]c(=O)n2C	ZINC000101461678	520031973	/nfs/dbraw/zinc/03/19/73/520031973.db2.gz	WOEKKJZZIFCFAO-UHFFFAOYSA-N	0	0	395.504	0.965	40	30		GCEBRN
CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101315075	521509776	/nfs/dbraw/zinc/50/97/76/521509776.db2.gz	SKWQDQANQFDSJZ-ZIFQFPGJSA-N	0	0	377.488	0.628	40	30		GCEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000101318029	522713366	/nfs/dbraw/zinc/71/33/66/522713366.db2.gz	FTJDCXCGFDOJBV-OTLCOXHYSA-N	0	0	384.435	0.663	40	30		GCEBRN
CCOc1cc(/C=N\NC(=S)NC)ccc1OCC(=O)N1CCOCC1	ZINC000409208621	528201601	/nfs/dbraw/zinc/20/16/01/528201601.db2.gz	CXQLFVHKUFIXEH-ODLFYWEKSA-N	0	0	380.470	0.751	40	30		GCEBRN
CN1CC2(CN(C(=O)c3cccc(C#N)c3)C2)OC[C@@H]1C(=O)N1CCCCO1	ZINC000575406026	570302042	/nfs/dbraw/zinc/30/20/42/570302042.db2.gz	VNMAUVJOINUZOJ-QGZVFWFLSA-N	0	0	384.436	0.637	40	30		GCEBRN
N#Cc1cccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575425500	570310878	/nfs/dbraw/zinc/31/08/78/570310878.db2.gz	ZFIFZSMFQGDHDH-IRXDYDNUSA-N	0	0	392.458	0.911	40	30		GCEBRN
CC(=O)N[C@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1	ZINC000644163639	570705225	/nfs/dbraw/zinc/70/52/25/570705225.db2.gz	WNMFDDLILCORIX-CQSZACIVSA-N	0	0	376.365	0.622	40	30		GCEBRN
NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000103686022	570888264	/nfs/dbraw/zinc/88/82/64/570888264.db2.gz	KAADPWIOJORBEB-GFCCVEGCSA-N	0	0	377.353	0.154	40	30		GCEBRN
O=C(c1ccccc1)C1(Br)S(=O)(=O)OCCOS1(=O)=O	ZINC000001633787	530114662	/nfs/dbraw/zinc/11/46/62/530114662.db2.gz	PSTCPFUETPIAFN-UHFFFAOYSA-N	0	0	385.213	0.624	40	30		GCEBRN
N#Cc1cccc(S(=O)(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575424178	530688739	/nfs/dbraw/zinc/68/87/39/530688739.db2.gz	SUWXDKZSVMNNMY-LSDHHAIUSA-N	0	0	384.479	0.915	40	30		GCEBRN
Cc1nn(C)cc1[C@H]1C[C@H](C(=O)Nc2ccc(C#N)cc2)N(C)S(=O)(=O)N1	ZINC000035360859	209641128	/nfs/dbraw/zinc/64/11/28/209641128.db2.gz	FXBIMQYXEPFYJA-HZPDHXFCSA-N	0	0	388.453	0.819	40	30		GCEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000006068005	204162388	/nfs/dbraw/zinc/16/23/88/204162388.db2.gz	LJGWPGVRXUUNAG-UJXAPRPESA-N	0	0	376.449	0.528	40	30	in-vitro	GCEBRN
N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCCCC2	ZINC000005537120	204139436	/nfs/dbraw/zinc/13/94/36/204139436.db2.gz	UKPICPQZFRGKQT-MZBWOGCUSA-N	0	0	380.466	0.721	40	30		GCEBRN
C=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005019228	209141254	/nfs/dbraw/zinc/14/12/54/209141254.db2.gz	CRUHDGOVWKFJBM-UHDSXZAQSA-N	0	0	388.369	0.272	40	30	biogenic,in-vitro	GCEBRN
CCn1c(=O)/c(=C/c2cccc(OC)c2)s/c1=C(/C#N)C(=O)N1CCOCC1	ZINC000097996329	206124256	/nfs/dbraw/zinc/12/42/56/206124256.db2.gz	ZNAUXPLRRMWVSY-XXNLHLTISA-N	0	0	399.472	0.300	40	30		GCEBRN
CC(=O)NCSC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	ZINC000071788043	519669190	/nfs/dbraw/zinc/66/91/90/519669190.db2.gz	YVNIWBQFVQMDND-JTQLQIEISA-N	0	0	389.430	0.314	40	30		GCEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000101318026	522715318	/nfs/dbraw/zinc/71/53/18/522715318.db2.gz	FTJDCXCGFDOJBV-ZXHZEEMVSA-N	0	0	384.435	0.663	40	30		GCEBRN
CN1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032508452	523670471	/nfs/dbraw/zinc/67/04/71/523670471.db2.gz	XGHHCUUISJFUAE-SQSAGOEHSA-N	0	0	377.488	0.628	40	30		GCEBRN
CN1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032508450	523670849	/nfs/dbraw/zinc/67/08/49/523670849.db2.gz	XGHHCUUISJFUAE-ZIFQFPGJSA-N	0	0	377.488	0.628	40	30		GCEBRN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)C(=O)OCc1ccccc1	ZINC000100114710	525228449	/nfs/dbraw/zinc/22/84/49/525228449.db2.gz	OTMPFAMQTGLSPU-UHFFFAOYSA-N	0	0	395.455	0.578	40	30		GCEBRN
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO	ZINC000037263686	525355571	/nfs/dbraw/zinc/35/55/71/525355571.db2.gz	GFNANZIMVAIWHM-ZRAPJWFQSA-N	0	0	394.439	0.621	40	30		GCEBRN
O=C(CCCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000100256855	526422274	/nfs/dbraw/zinc/42/22/74/526422274.db2.gz	NCLAPBZZSACEQS-UHFFFAOYSA-N	0	0	382.369	0.932	40	30		GCEBRN
Cn1c(=O)c(C(=O)/C=C/c2ccccc2)c(NCCN2CCOCC2)n(C)c1=O	ZINC000016940086	527023635	/nfs/dbraw/zinc/02/36/35/527023635.db2.gz	DSAHJRQFUDLISG-CMDGGOBGSA-N	0	0	398.463	0.724	40	30		GCEBRN
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12	ZINC000408718661	527111005	/nfs/dbraw/zinc/11/10/05/527111005.db2.gz	QRVUZYFPAQVLHZ-DICRZQGBSA-N	0	0	396.355	0.824	40	30		GCEBRN
O=c1[nH]c2cnn(-c3ccccc3)c2c(=O)n1OS(=O)(=O)c1ccccc1	ZINC000001686084	570267352	/nfs/dbraw/zinc/26/73/52/570267352.db2.gz	GANIRCGXISYRSI-UHFFFAOYSA-N	0	0	384.373	0.693	40	30		GCEBRN
N#Cc1cccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575425499	570310842	/nfs/dbraw/zinc/31/08/42/570310842.db2.gz	ZFIFZSMFQGDHDH-IAGOWNOFSA-N	0	0	392.458	0.911	40	30		GCEBRN
N#Cc1cccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575425495	570310849	/nfs/dbraw/zinc/31/08/49/570310849.db2.gz	ZFIFZSMFQGDHDH-DLBZAZTESA-N	0	0	392.458	0.911	40	30		GCEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC#N)[C@@H]1OS(C)(=O)=O	ZINC000004887150	570415624	/nfs/dbraw/zinc/41/56/24/570415624.db2.gz	IREUYWGAJDIEAS-KARBZBNUSA-N	0	0	384.410	0.256	40	30		GCEBRN
CC(=O)OC[C@H]1O[C@@H](CCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005664114	570450647	/nfs/dbraw/zinc/45/06/47/570450647.db2.gz	NOXLEHNRIYFCQH-JZAWBGDQSA-N	0	0	385.369	0.416	40	30		GCEBRN
Cc1nn(C)cc1[C@@H]1C[C@@H](C(=O)Nc2ccc(C#N)cc2)N(C)S(=O)(=O)N1	ZINC000013566134	570656919	/nfs/dbraw/zinc/65/69/19/570656919.db2.gz	FXBIMQYXEPFYJA-HOTGVXAUSA-N	0	0	388.453	0.819	40	30		GCEBRN
Cc1c([C@@H]2C[C@H](C(=O)Nc3ccc(C#N)cc3)N(C)S(=O)(=O)N2)cnn1C	ZINC000013566131	570849959	/nfs/dbraw/zinc/84/99/59/570849959.db2.gz	VQUAPMPSTNMKEC-JKSUJKDBSA-N	0	0	388.453	0.819	40	30		GCEBRN
COCCN1C(=O)[C@H]2CN(C(=O)c3ccc(C#N)cc3)CCN2C12CCOCC2	ZINC001772595178	1187050226	/nfs/dbraw/zinc/05/02/26/1187050226.db2.gz	ACBKFQPSVWLGMC-GOSISDBHSA-N	0	0	398.463	0.680	40	30		GCEBRN
CCn1c(=O)/c(=C\c2ccc(C)cc2C)s/c1=C(/C#N)C(=O)N1CCOCC1	ZINC000012623961	1199689901	/nfs/dbraw/zinc/68/99/01/1199689901.db2.gz	UXOSIRQDFIAIAX-DLXGWHBTSA-N	0	0	397.500	0.908	40	30		GCEBRN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1cccc([N+](=O)[O-])c1	ZINC000001662403	530330904	/nfs/dbraw/zinc/33/09/04/530330904.db2.gz	PUASMJZCKYGRMS-UHFFFAOYSA-N	0	0	382.416	0.354	40	30		GCEBRN
NC(=S)N/N=C1\C[C@H](n2nnnc2-c2ccccc2Cl)[C@@H]2CO[C@H]1O2	ZINC000004602386	204056850	/nfs/dbraw/zinc/05/68/50/204056850.db2.gz	YBDDQEKCHZFQOA-DYSYQPGKSA-N	0	0	379.833	0.869	40	30		GCEBRN
N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCCCC2	ZINC000005537133	204139355	/nfs/dbraw/zinc/13/93/55/204139355.db2.gz	UKPICPQZFRGKQT-JZAWBGDQSA-N	0	0	380.466	0.721	40	30		GCEBRN
CC(=O)OC[C@H]1O[C@@H](CCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005664146	204145156	/nfs/dbraw/zinc/14/51/56/204145156.db2.gz	NOXLEHNRIYFCQH-MZBWOGCUSA-N	0	0	385.369	0.416	40	30		GCEBRN
C=C(C)C(=O)O[C@H]1C[C@]23O[C@H]2C[C@@H](CO[C@@H]3O)[C@H]2O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000005052868	209140062	/nfs/dbraw/zinc/14/00/62/209140062.db2.gz	IRVVOXJBCBJUTP-IERHXIGTSA-N	0	0	378.377	0.236	40	30		GCEBRN
C#CC(C)(C)NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC	ZINC000002601358	205687437	/nfs/dbraw/zinc/68/74/37/205687437.db2.gz	KFKKPPHCCNOGAS-UHFFFAOYSA-N	0	0	391.497	0.854	40	30		GCEBRN
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	ZINC000003882037	211615364	/nfs/dbraw/zinc/61/53/64/211615364.db2.gz	GFNANZIMVAIWHM-CCIMGODBSA-N	0	0	394.439	0.621	40	30		GCEBRN
CC(C)(S)[C@H](NC=O)C(=O)OC(C)(C)OC(=O)[C@H](NC=O)C(C)(C)S	ZINC000016955737	519379907	/nfs/dbraw/zinc/37/99/07/519379907.db2.gz	TVGDOHDKTFRVME-AOOOYVTPSA-N	0	0	394.515	0.455	40	30		GCEBRN
CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101315078	521509519	/nfs/dbraw/zinc/50/95/19/521509519.db2.gz	SKWQDQANQFDSJZ-SQSAGOEHSA-N	0	0	377.488	0.628	40	30		GCEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	ZINC000032503617	522712270	/nfs/dbraw/zinc/71/22/70/522712270.db2.gz	PFZWDRXRQJBOPY-WPIBOPBSSA-N	0	0	398.506	0.981	40	30		GCEBRN
CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(CCO)CC3)sc2c1	ZINC000036646497	525266400	/nfs/dbraw/zinc/26/64/00/525266400.db2.gz	BGKTXLVMUADCRT-UHFFFAOYSA-N	0	0	398.510	0.898	40	30	biogenic,in-vitro	GCEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)CO)C[C@@]1(CO1)[C@@H]1CC=C(C)[C@H]12	ZINC000033843204	526892160	/nfs/dbraw/zinc/89/21/60/526892160.db2.gz	HUWHDSWKOJKFSR-LYDZEORNSA-N	0	0	376.405	0.662	40	30		GCEBRN
CCCCCCCCNC(=O)[C@@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000104144874	570298372	/nfs/dbraw/zinc/29/83/72/570298372.db2.gz	MCDJAMMIINNDNH-UYAYXHRUSA-N	0	0	392.460	0.504	40	30		GCEBRN
Cn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]12	ZINC000575402957	570301332	/nfs/dbraw/zinc/30/13/32/570301332.db2.gz	FBHZWFXILIBKHK-LZLYRXPVSA-N	0	0	379.420	0.809	40	30		GCEBRN
CCOc1cc(/C=N/NC(=S)NCCOC)ccc1OCC(=O)N(C)C	ZINC000006299770	570669388	/nfs/dbraw/zinc/66/93/88/570669388.db2.gz	VXJUMPHWCASWOC-YBFXNURJSA-N	0	0	382.486	0.997	40	30		GCEBRN
O=CC(=O)C(=O)C1NN(c2ccccc2)C(O)C1NNc1ccccc1[N+](=O)[O-]	ZINC000016488447	570925925	/nfs/dbraw/zinc/92/59/25/570925925.db2.gz	IWCFLPVQGDNTDH-FOZGOHDBSA-N	0	0	399.363	0.480	40	30		GCEBRN
C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000222892570	570998389	/nfs/dbraw/zinc/99/83/89/570998389.db2.gz	VELPZPIRZNSJLO-CYBMUJFWSA-N	0	0	385.461	0.736	40	30		GCEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@@]12O	ZINC000004946608	571042924	/nfs/dbraw/zinc/04/29/24/571042924.db2.gz	ADBOAFOIAMBXJT-SLZXGZOZSA-N	0	0	376.405	0.803	40	30		GCEBRN
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1	ZINC000036621773	530139729	/nfs/dbraw/zinc/13/97/29/530139729.db2.gz	WCMPKMMIHPYVHL-UHFFFAOYSA-N	0	0	383.480	0.837	40	30		GCEBRN
COC(=O)[C@@H](C)NC1=C(Cl)C(=O)C(N[C@@H](C)C(=O)OC)=C(Cl)C1=O	ZINC000104206723	530249665	/nfs/dbraw/zinc/24/96/65/530249665.db2.gz	IFAOPILPIQFQLR-OLQVQODUSA-N	0	0	379.196	0.341	40	30		GCEBRN
CS(=O)(=O)OC[C@@H]1OC(Cc2ccccc2)O[C@H]1COS(C)(=O)=O	ZINC000001691561	209336786	/nfs/dbraw/zinc/33/67/86/209336786.db2.gz	ATLNXIYGNNADJH-STQMWFEESA-N	0	0	380.440	0.292	40	30		GCEBRN
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000004743040	204072111	/nfs/dbraw/zinc/07/21/11/204072111.db2.gz	BBUHQVMMBBHAFA-HQOQDVMHSA-N	0	0	394.464	0.994	40	30		GCEBRN
CC(=O)OC[C@@]12C[C@H](O)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	ZINC000005327854	204125271	/nfs/dbraw/zinc/12/52/71/204125271.db2.gz	TVZHDVCTOCZDNE-FMKNUBLKSA-N	0	0	382.409	0.096	40	30		GCEBRN
CC(=O)OC[C@@H]1O[C@@H](CCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005664276	204144701	/nfs/dbraw/zinc/14/47/01/204144701.db2.gz	NOXLEHNRIYFCQH-ZOFXXKQRSA-N	0	0	385.369	0.416	40	30		GCEBRN
CS(=O)(=O)OCCn1cnc2nc(NC(=O)c3ccccc3)[nH]c(=O)c21	ZINC000008653313	204281901	/nfs/dbraw/zinc/28/19/01/204281901.db2.gz	VJLSJEBFFQRVQX-UHFFFAOYSA-N	0	0	377.382	0.348	40	30		GCEBRN
[NH2+]=C(Nc1nc2c(c(=O)[n-]1)CCCC2)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000039404046	205042358	/nfs/dbraw/zinc/04/23/58/205042358.db2.gz	YVUJAGJKXPYIHZ-QWHCGFSZSA-N	0	0	380.452	0.876	40	30		GCEBRN
CCS(=O)(=O)CCN1Cc2ccnn2C[C@H](Oc2ccc(C#N)cn2)C1	ZINC000306139541	206204899	/nfs/dbraw/zinc/20/48/99/206204899.db2.gz	SZWBJODDMVJYQE-MRXNPFEDSA-N	0	0	375.454	0.848	40	30		GCEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000101318027	522714809	/nfs/dbraw/zinc/71/48/09/522714809.db2.gz	FTJDCXCGFDOJBV-GLKFGQSQSA-N	0	0	384.435	0.663	40	30		GCEBRN
CN1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032508449	523672242	/nfs/dbraw/zinc/67/22/42/523672242.db2.gz	XGHHCUUISJFUAE-PAIFWPDXSA-N	0	0	377.488	0.628	40	30		GCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C[C@@H]3CCCO3)CN2)cc1OC	ZINC000040387046	525051129	/nfs/dbraw/zinc/05/11/29/525051129.db2.gz	WKJKVFXDEOJKTF-LBPRGKRZSA-N	0	0	384.458	0.337	40	30		GCEBRN
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12	ZINC000408718660	527110752	/nfs/dbraw/zinc/11/07/52/527110752.db2.gz	QRVUZYFPAQVLHZ-ASKKUZCQSA-N	0	0	396.355	0.824	40	30		GCEBRN
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12	ZINC000408718663	527111132	/nfs/dbraw/zinc/11/11/32/527111132.db2.gz	QRVUZYFPAQVLHZ-OLPIVMHESA-N	0	0	396.355	0.824	40	30		GCEBRN
N#Cc1cccc(S(=O)(=O)N[C@H]2CO[C@@H](CN3CCC(F)(F)C3)[C@@H]2O)c1	ZINC000514289115	560033453	/nfs/dbraw/zinc/03/34/53/560033453.db2.gz	UJELYRGHXQHSDP-SOUVJXGZSA-N	0	0	387.408	0.306	40	30	biogenic,in-vitro	GCEBRN
N#CC(CCc1nc(N)nc(N)n1)(CCc1nc(N)nc(N)n1)c1ccccc1	ZINC000001673384	570266748	/nfs/dbraw/zinc/26/67/48/570266748.db2.gz	GKZLDEWOBUROEP-UHFFFAOYSA-N	0	0	391.443	0.412	40	30		GCEBRN
CC(=O)O[C@@H](C=O)[C@H]1C[C@@H](OC(C)=O)[C@@H](n2cnc3c2nc[nH]c3=S)O1	ZINC000030835767	570497451	/nfs/dbraw/zinc/49/74/51/570497451.db2.gz	PNMYYUFNDJFMNN-OZWUEAAUSA-N	0	0	380.382	0.839	40	30		GCEBRN
COCCN1C(=O)C(=CNN=C2c3ccccc3N(C)C2=O)C(=O)NC1=S	ZINC000006935177	570499343	/nfs/dbraw/zinc/49/93/43/570499343.db2.gz	UFHNBQVTMUIVNB-ZEQSIELKSA-N	0	0	387.421	0.571	40	30		GCEBRN
C/C(=N\OCC(=O)OCc1cc(=O)n(C)c(=O)n1C)c1ccc2c(c1)OCO2	ZINC000014707729	570716120	/nfs/dbraw/zinc/71/61/20/570716120.db2.gz	TWOPCBVROCWSAK-YBFXNURJSA-N	0	0	389.364	0.297	40	30		GCEBRN
O=CC(=O)C(=O)C1NN(c2ccccc2)C(O)C1NNc1ccccc1[N+](=O)[O-]	ZINC000016488450	570926048	/nfs/dbraw/zinc/92/60/48/570926048.db2.gz	IWCFLPVQGDNTDH-CJVGJLNUSA-N	0	0	399.363	0.480	40	30		GCEBRN
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	ZINC000004861399	571042878	/nfs/dbraw/zinc/04/28/78/571042878.db2.gz	GSICEAGXINKKFW-CYBMUJFWSA-N	0	0	376.442	0.365	40	30		GCEBRN
N=C1O[C@@H](c2ccc([N+](=O)[O-])cc2)C(=N\NC(N)=S)/C1=N/NC(N)=S	ZINC000025585361	530151426	/nfs/dbraw/zinc/15/14/26/530151426.db2.gz	KIGYCYUGRCUVAQ-INKXIKNWSA-N	0	0	380.415	0.022	40	30		GCEBRN
COC(=O)[C@H](C)NC1=C(Cl)C(=O)C(N[C@@H](C)C(=O)OC)=C(Cl)C1=O	ZINC000001568948	209332294	/nfs/dbraw/zinc/33/22/94/209332294.db2.gz	IFAOPILPIQFQLR-WDSKDSINSA-N	0	0	379.196	0.341	40	30		GCEBRN
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000004743039	204072573	/nfs/dbraw/zinc/07/25/73/204072573.db2.gz	BBUHQVMMBBHAFA-QQGDVQBRSA-N	0	0	394.464	0.994	40	30		GCEBRN
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	ZINC000004429264	204044741	/nfs/dbraw/zinc/04/47/41/204044741.db2.gz	SXQQMCLQCSKJNC-OBYCQNJPSA-N	0	0	396.455	0.845	40	30	in-vitro	GCEBRN
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCC(N)=O	ZINC000409361144	533718920	/nfs/dbraw/zinc/71/89/20/533718920.db2.gz	QGEWHIDYXSCXBB-UHFFFAOYSA-N	0	0	398.375	0.866	40	30		GCEBRN
CCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O	ZINC000036176920	520032609	/nfs/dbraw/zinc/03/26/09/520032609.db2.gz	MCDJAMMIINNDNH-KHSSZTOVSA-N	0	0	392.460	0.504	40	30		GCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(Cc3cccnc3)CN2)cc1OC	ZINC000040387031	525052018	/nfs/dbraw/zinc/05/20/18/525052018.db2.gz	HRWIVYGIKYOMRN-UHFFFAOYSA-N	0	0	391.453	0.754	40	30		GCEBRN
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO	ZINC000059606274	525352914	/nfs/dbraw/zinc/35/29/14/525352914.db2.gz	SXQQMCLQCSKJNC-KFVVNMEASA-N	0	0	396.455	0.845	40	30		GCEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	ZINC000118934892	525353367	/nfs/dbraw/zinc/35/33/67/525353367.db2.gz	RORUGVXGZMMYON-XHXKULQOSA-N	0	0	378.465	0.752	40	30		GCEBRN
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO	ZINC000037263687	525353697	/nfs/dbraw/zinc/35/36/97/525353697.db2.gz	GFNANZIMVAIWHM-KFVVNMEASA-N	0	0	394.439	0.621	40	30		GCEBRN
C[C@]12C[C@H](O)[C@@H]3[C@@]4(C)C=CC(=O)C=C4CC[C@@]3(C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	ZINC000021981441	570300820	/nfs/dbraw/zinc/30/08/20/570300820.db2.gz	VJTSZISYICCWCX-QNXFWJTGSA-N	0	0	390.476	0.919	40	30		GCEBRN
Cn1nccc1C(=O)NC[C@@H]1CO[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]12	ZINC000575403172	570301318	/nfs/dbraw/zinc/30/13/18/570301318.db2.gz	FBHZWFXILIBKHK-JFIYKMOQSA-N	0	0	379.420	0.809	40	30		GCEBRN
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2cc(Cl)ccc2C)CC1=O	ZINC000008559582	570770782	/nfs/dbraw/zinc/77/07/82/570770782.db2.gz	GKPDCIMBWIKVDM-LBPRGKRZSA-N	0	0	391.811	0.787	40	30		GCEBRN
Cc1cc(-c2ccco2)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005955341	570808150	/nfs/dbraw/zinc/80/81/50/570808150.db2.gz	UICFNXTWPBWFNJ-OTJKEOIZSA-N	0	0	378.406	0.630	40	30		GCEBRN
COC(=O)[C@@H](CC(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1	ZINC000255994615	570898350	/nfs/dbraw/zinc/89/83/50/570898350.db2.gz	PKRDCYKLERFBCM-GFCCVEGCSA-N	0	0	378.337	0.452	40	30		GCEBRN
CC(=O)NCSC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	ZINC000104847528	570905942	/nfs/dbraw/zinc/90/59/42/570905942.db2.gz	YVNIWBQFVQMDND-SNVBAGLBSA-N	0	0	389.430	0.314	40	30		GCEBRN
CCOC(=O)C([N+]#N)=C([O-])[N-]S(=O)(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	ZINC000024983868	530501963	/nfs/dbraw/zinc/50/19/63/530501963.db2.gz	NJETXLPGOYAQTK-UHFFFAOYSA-N	0	0	375.451	0.320	40	30		GCEBRN
CCOC(=O)CCOCC#CC[N+]1(CCCS(=O)(=O)[O-])CCOCC1	ZINC000016682796	530604724	/nfs/dbraw/zinc/60/47/24/530604724.db2.gz	OJWAKGMPLIZNGV-UHFFFAOYSA-O	0	0	378.467	0.085	40	30		GCEBRN
N#Cc1cccc(S(=O)(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000007216160	530832412	/nfs/dbraw/zinc/83/24/12/530832412.db2.gz	SUWXDKZSVMNNMY-HUUCEWRRSA-N	0	0	384.479	0.915	40	30		GCEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000013118371	210051301	/nfs/dbraw/zinc/05/13/01/210051301.db2.gz	GNFTWPCIRXSCQF-UJXAPRPESA-N	0	0	378.465	0.752	40	30	world	GCEBRN
CS(=O)(=O)OC[C@H]1OC(Cc2ccccc2)O[C@@H]1COS(C)(=O)=O	ZINC000001691560	203917283	/nfs/dbraw/zinc/91/72/83/203917283.db2.gz	ATLNXIYGNNADJH-CHWSQXEVSA-N	0	0	380.440	0.292	40	30		GCEBRN
Cc1cc(-c2ccco2)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005955338	204158132	/nfs/dbraw/zinc/15/81/32/204158132.db2.gz	UICFNXTWPBWFNJ-GCSSGZNBSA-N	0	0	378.406	0.630	40	30		GCEBRN
Cc1cc(-c2ccco2)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005955342	204158799	/nfs/dbraw/zinc/15/87/99/204158799.db2.gz	UICFNXTWPBWFNJ-CQJMVSDSSA-N	0	0	378.406	0.630	40	30		GCEBRN
Cc1c([C@H]2C[C@H](C(=O)Nc3ccc(C#N)cc3)N(C)S(=O)(=O)N2)cnn1C	ZINC000035360855	204172347	/nfs/dbraw/zinc/17/23/47/204172347.db2.gz	VQUAPMPSTNMKEC-HZPDHXFCSA-N	0	0	388.453	0.819	40	30		GCEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C\CO)CO)C[C@@]1(CO1)[C@@H]1CC=C(C)[C@H]12	ZINC000005081956	209140539	/nfs/dbraw/zinc/14/05/39/209140539.db2.gz	HUWHDSWKOJKFSR-LPXFZUPBSA-N	0	0	376.405	0.662	40	30		GCEBRN
NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409357810	534339765	/nfs/dbraw/zinc/33/97/65/534339765.db2.gz	KDAZYZNIPSDBGI-UHFFFAOYSA-N	0	0	383.320	0.757	40	30		GCEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@@]12O	ZINC000038196289	518658963	/nfs/dbraw/zinc/65/89/63/518658963.db2.gz	ADBOAFOIAMBXJT-FJXVKPQSSA-N	0	0	376.405	0.803	40	30		GCEBRN
C=CCn1c(SC2=N[C@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)nnc1-c1cccnc1	ZINC000020220061	519197025	/nfs/dbraw/zinc/19/70/25/519197025.db2.gz	BACHAZUGZQUHIO-WCQYABFASA-N	0	0	398.452	0.796	40	30		GCEBRN
C=CCn1c2nn(CC(N)=O)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O	ZINC000035481506	519272467	/nfs/dbraw/zinc/27/24/67/519272467.db2.gz	GEEBCESBWTVHQI-LLVKDONJSA-N	0	0	398.423	0.011	40	30		GCEBRN
Oc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	ZINC000059500252	534451975	/nfs/dbraw/zinc/45/19/75/534451975.db2.gz	PQLUIADTNVPHJM-CPNJWEJPSA-N	0	0	385.428	0.696	40	30		GCEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	ZINC000032503618	522715734	/nfs/dbraw/zinc/71/57/34/522715734.db2.gz	PFZWDRXRQJBOPY-NHYXNVPJSA-N	0	0	398.506	0.981	40	30		GCEBRN
COc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(OC)c1OC	ZINC000020786304	523444649	/nfs/dbraw/zinc/44/46/49/523444649.db2.gz	ZWHWCFACYYEGAS-XDHOZWIPSA-N	0	0	382.486	0.843	40	30		GCEBRN
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12	ZINC000408718662	527111320	/nfs/dbraw/zinc/11/13/20/527111320.db2.gz	QRVUZYFPAQVLHZ-NLDJYOPPSA-N	0	0	396.355	0.824	40	30		GCEBRN
CCNC(=S)N/N=C\c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	ZINC000035595943	570524889	/nfs/dbraw/zinc/52/48/89/570524889.db2.gz	LRSKECYGPXXAMR-ODLFYWEKSA-N	0	0	380.470	0.751	40	30		GCEBRN
Cc1c(N/N=C2\C(=O)N=C3SCCN3C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000001269130	570565813	/nfs/dbraw/zinc/56/58/13/570565813.db2.gz	HTJCYAPNDSUICO-DEDYPNTBSA-N	0	0	384.421	0.724	40	30		GCEBRN
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2cc(Cl)ccc2C)CC1=O	ZINC000008559586	570770862	/nfs/dbraw/zinc/77/08/62/570770862.db2.gz	GKPDCIMBWIKVDM-GFCCVEGCSA-N	0	0	391.811	0.787	40	30		GCEBRN
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000222967789	571045301	/nfs/dbraw/zinc/04/53/01/571045301.db2.gz	BZEINXKYWSTIPK-CQSZACIVSA-N	0	0	397.497	0.606	40	30		GCEBRN
CC1(C)OC[C@@H]2O[C@@H](O)[C@@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2O1	ZINC000005732837	530120780	/nfs/dbraw/zinc/12/07/80/530120780.db2.gz	UOKMAGUCFVZMFP-QNWHQSFQSA-N	0	0	375.355	0.537	40	30		GCEBRN
CNC(=O)N(O)[C@@H]1N(/N=C2\CCCc3c2no[n+]3[O-])C(=S)SC1(C)C	ZINC000015134466	530138913	/nfs/dbraw/zinc/13/89/13/530138913.db2.gz	FHKUGWKPAKBREV-XVBMGZJVSA-N	0	0	386.459	0.817	40	30		GCEBRN
N#Cc1cccc(S(=O)(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575424177	530688765	/nfs/dbraw/zinc/68/87/65/530688765.db2.gz	SUWXDKZSVMNNMY-GJZGRUSLSA-N	0	0	384.479	0.915	40	30		GCEBRN
COC(=O)[C@@H](C)NC1=C(Cl)C(=O)C(N[C@H](C)C(=O)OC)=C(Cl)C1=O	ZINC000001568951	212250600	/nfs/dbraw/zinc/25/06/00/212250600.db2.gz	IFAOPILPIQFQLR-PHDIDXHHSA-N	0	0	379.196	0.341	40	30		GCEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000077293573	222277856	/nfs/dbraw/zinc/27/78/56/222277856.db2.gz	GNFTWPCIRXSCQF-FUHFQSMCSA-N	0	0	378.465	0.752	40	30		GCEBRN
C=CCn1c2nn(CC(N)=O)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O	ZINC000035481507	519272314	/nfs/dbraw/zinc/27/23/14/519272314.db2.gz	GEEBCESBWTVHQI-NSHDSACASA-N	0	0	398.423	0.011	40	30		GCEBRN
CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101315077	521509943	/nfs/dbraw/zinc/50/99/43/521509943.db2.gz	SKWQDQANQFDSJZ-FJHYIJNWSA-N	0	0	377.488	0.628	40	30		GCEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000101318025	522715098	/nfs/dbraw/zinc/71/50/98/522715098.db2.gz	FTJDCXCGFDOJBV-AIXVTDCESA-N	0	0	384.435	0.663	40	30		GCEBRN
COCCN1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1	ZINC000022607985	523878493	/nfs/dbraw/zinc/87/84/93/523878493.db2.gz	QJQBRYFIESFPPB-UHFFFAOYSA-N	0	0	377.264	0.550	40	30		GCEBRN
Cn1c(N)c(C(=O)/C=C/c2ccccc2)c(=O)n(CCN2CCOCC2)c1=O	ZINC000016940697	527072457	/nfs/dbraw/zinc/07/24/57/527072457.db2.gz	IIHFAXIYGYXJQH-BQYQJAHWSA-N	0	0	384.436	0.358	40	30		GCEBRN
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12	ZINC000408974637	527110369	/nfs/dbraw/zinc/11/03/69/527110369.db2.gz	FTNWEMPUMGRGRK-OLPIVMHESA-N	0	0	396.355	0.824	40	30		GCEBRN
O=S(=O)(N=C1NCN(Cc2ccncc2)CN1)c1cccc2nsnc21	ZINC000040387458	527206188	/nfs/dbraw/zinc/20/61/88/527206188.db2.gz	QXXGTZMWKIGFLW-UHFFFAOYSA-N	0	0	389.466	0.741	40	30		GCEBRN
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@H]4OC[C@@](O)(C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12)[C@H]43	ZINC000040873783	560078944	/nfs/dbraw/zinc/07/89/44/560078944.db2.gz	QWNQZWRFKIHTPL-NPUYJLKLSA-N	0	0	376.405	0.661	40	30	biogenic,in-vitro	GCEBRN
C=CCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005019231	560200375	/nfs/dbraw/zinc/20/03/75/560200375.db2.gz	CRUHDGOVWKFJBM-BQJWPVKWSA-N	0	0	388.369	0.272	40	30	biogenic,in-vitro	GCEBRN
S=C(N/N=C1/CCCC/C1=N/NC(=S)N1CCOCC1)N1CCOCC1	ZINC000104215136	570299561	/nfs/dbraw/zinc/29/95/61/570299561.db2.gz	LJONAKPOHQHSGL-JTFWXBGUSA-N	0	0	398.558	0.686	40	30		GCEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)CO)C[C@@]1(CO1)[C@H]1CC=C(C)[C@@H]21	ZINC000033843205	570312621	/nfs/dbraw/zinc/31/26/21/570312621.db2.gz	HUWHDSWKOJKFSR-SVLXIWKNSA-N	0	0	376.405	0.662	40	30		GCEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC#N)[C@H]1OS(C)(=O)=O	ZINC000004887147	570415669	/nfs/dbraw/zinc/41/56/69/570415669.db2.gz	IREUYWGAJDIEAS-AYCBFJCHSA-N	0	0	384.410	0.256	40	30		GCEBRN
N#Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(NC(=O)c3ccccc3)c12	ZINC000005395950	570576496	/nfs/dbraw/zinc/57/64/96/570576496.db2.gz	RVFBQHNKRJTPKA-WGDDSDEBSA-N	0	0	395.375	0.167	40	30		GCEBRN
N#Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC(=O)c3ccccc3)c12	ZINC000005395949	570576501	/nfs/dbraw/zinc/57/65/01/570576501.db2.gz	RVFBQHNKRJTPKA-DKEWWPDHSA-N	0	0	395.375	0.167	40	30		GCEBRN
CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1C[NH3+]	ZINC000256016453	570756649	/nfs/dbraw/zinc/75/66/49/570756649.db2.gz	ZRCVYEYHRGVLOC-SECBINFHSA-N	0	0	389.387	0.966	40	30		GCEBRN
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccc(Cl)c(C)c2)CC1=O	ZINC000008559093	570770855	/nfs/dbraw/zinc/77/08/55/570770855.db2.gz	HIPAHDMRQQTQLF-GFCCVEGCSA-N	0	0	391.811	0.787	40	30		GCEBRN
O=CC(=O)C(=O)C1NN(c2ccccc2)C(O)C1NNc1ccccc1[N+](=O)[O-]	ZINC000016488461	570925908	/nfs/dbraw/zinc/92/59/08/570925908.db2.gz	IWCFLPVQGDNTDH-ZFTDJGEASA-N	0	0	399.363	0.480	40	30		GCEBRN
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1	ZINC000298888236	530815541	/nfs/dbraw/zinc/81/55/41/530815541.db2.gz	TYUPTSLJJWOTAT-HNNXBMFYSA-N	0	0	386.495	0.687	40	30		GCEBRN
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1	ZINC000298888238	530815686	/nfs/dbraw/zinc/81/56/86/530815686.db2.gz	TYUPTSLJJWOTAT-OAHLLOKOSA-N	0	0	386.495	0.687	40	30		GCEBRN
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	ZINC000004861400	206228723	/nfs/dbraw/zinc/22/87/23/206228723.db2.gz	GSICEAGXINKKFW-ZDUSSCGKSA-N	0	0	376.442	0.365	40	30		GCEBRN
Cc1c([C@@H]2C[C@@H](C(=O)Nc3ccc(C#N)cc3)N(C)S(=O)(=O)N2)cnn1C	ZINC000013566132	208782393	/nfs/dbraw/zinc/78/23/93/208782393.db2.gz	VQUAPMPSTNMKEC-HOTGVXAUSA-N	0	0	388.453	0.819	40	30		GCEBRN
CC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1	ZINC000071788260	519687039	/nfs/dbraw/zinc/68/70/39/519687039.db2.gz	WNMFDDLILCORIX-AWEZNQCLSA-N	0	0	376.365	0.622	40	30		GCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccco3)CN2)cc1OC	ZINC000040387035	525051086	/nfs/dbraw/zinc/05/10/86/525051086.db2.gz	UCTOWXNKNLDXFD-UHFFFAOYSA-N	0	0	380.426	0.952	40	30		GCEBRN
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	ZINC000059606276	525353032	/nfs/dbraw/zinc/35/30/32/525353032.db2.gz	SXQQMCLQCSKJNC-CCIMGODBSA-N	0	0	396.455	0.845	40	30		GCEBRN
COC(=O)c1cn([C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C#N)c4)CO[C@H]23)nn1	ZINC000004260878	560197944	/nfs/dbraw/zinc/19/79/44/560197944.db2.gz	OZCBMCLEKOJFAB-ZJIFWQFVSA-N	0	0	399.363	0.892	40	30	biogenic,in-vitro	GCEBRN
CCCCCCCCNC(=O)[C@@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O	ZINC000104144869	570298355	/nfs/dbraw/zinc/29/83/55/570298355.db2.gz	MCDJAMMIINNDNH-KYZVSKTDSA-N	0	0	392.460	0.504	40	30		GCEBRN
N#Cc1cccc(C(=O)N2C[C@H]3OC[C@@H](CNC(=O)c4ccnnc4)[C@H]3C2)c1	ZINC000575403991	570301354	/nfs/dbraw/zinc/30/13/54/570301354.db2.gz	KMMNAAHMIUZDRQ-KZNAEPCWSA-N	0	0	377.404	0.865	40	30		GCEBRN
Cc1nn(C)cc1[C@H]1C[C@@H](C(=O)Nc2ccc(C#N)cc2)N(C)S(=O)(=O)N1	ZINC000035360861	570344147	/nfs/dbraw/zinc/34/41/47/570344147.db2.gz	FXBIMQYXEPFYJA-CVEARBPZSA-N	0	0	388.453	0.819	40	30		GCEBRN
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC#N)[C@@H]1OS(C)(=O)=O	ZINC000004887151	570415837	/nfs/dbraw/zinc/41/58/37/570415837.db2.gz	IREUYWGAJDIEAS-PLZKBRGSSA-N	0	0	384.410	0.256	40	30		GCEBRN
CC(=O)O[C@H](C=O)[C@H]1C[C@H](OC(C)=O)[C@@H](n2cnc3c2nc[nH]c3=S)O1	ZINC000036644212	570566945	/nfs/dbraw/zinc/56/69/45/570566945.db2.gz	PNMYYUFNDJFMNN-RSQPEXBXSA-N	0	0	380.382	0.839	40	30		GCEBRN
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@]2(O)C(=O)CO	ZINC000011592697	570576463	/nfs/dbraw/zinc/57/64/63/570576463.db2.gz	GFNANZIMVAIWHM-URUWMIMUSA-N	0	0	394.439	0.621	40	30		GCEBRN
CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C[NH3+]	ZINC000256016454	570756369	/nfs/dbraw/zinc/75/63/69/570756369.db2.gz	ZRCVYEYHRGVLOC-VIFPVBQESA-N	0	0	389.387	0.966	40	30		GCEBRN
Cn1c2nn(CC#N)c(=O)n2c2cc(C(=O)NC3CCCCC3)ccc2c1=O	ZINC000023126235	1186741390	/nfs/dbraw/zinc/74/13/90/1186741390.db2.gz	WMDNETAVERUBAK-UHFFFAOYSA-N	0	0	380.408	0.934	40	30		GCEBRN
O=S(=O)(N=C1NCN(C[C@H]2CCCO2)CN1)c1cccc2nsnc21	ZINC000040387462	230930804	/nfs/dbraw/zinc/93/08/04/230930804.db2.gz	SAGNTKNECQTHCE-SNVBAGLBSA-N	0	0	382.471	0.325	40	30		GCEBRN
CNC(=O)N(O)[C@H]1N(/N=C2\CCCc3c2no[n+]3[O-])C(=S)SC1(C)C	ZINC000015134468	530138900	/nfs/dbraw/zinc/13/89/00/530138900.db2.gz	FHKUGWKPAKBREV-MIJYTDESSA-N	0	0	386.459	0.817	40	30		GCEBRN
N#Cc1cccc(S(=O)(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000007216158	530831942	/nfs/dbraw/zinc/83/19/42/530831942.db2.gz	SUWXDKZSVMNNMY-CABCVRRESA-N	0	0	384.479	0.915	40	30		GCEBRN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1	ZINC000043409428	530928810	/nfs/dbraw/zinc/92/88/10/530928810.db2.gz	MKJJKDLLIIYLNV-UHFFFAOYSA-N	0	0	382.416	0.354	40	30		GCEBRN
C=C(C)C(=O)O[C@@H]1C[C@@]23O[C@H]2C[C@@H](CO[C@@H]3O)[C@H]2O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000005052869	206228668	/nfs/dbraw/zinc/22/86/68/206228668.db2.gz	IRVVOXJBCBJUTP-TULTZEINSA-N	0	0	378.377	0.236	40	30		GCEBRN
CS(=O)(=O)OCC[C@H](COS(C)(=O)=O)S(=O)(=O)c1ccccc1	ZINC000001722388	208709977	/nfs/dbraw/zinc/70/99/77/208709977.db2.gz	KGDNQNLBOYTYDO-GFCCVEGCSA-N	0	0	386.469	0.171	40	30		GCEBRN
NC(=O)COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]	ZINC000409355019	534337732	/nfs/dbraw/zinc/33/77/32/534337732.db2.gz	BCOLYJGQKVHVLV-UHFFFAOYSA-N	0	0	383.320	0.757	40	30		GCEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	ZINC000032503621	522715207	/nfs/dbraw/zinc/71/52/07/522715207.db2.gz	PFZWDRXRQJBOPY-YTRIFDNDSA-N	0	0	398.506	0.981	40	30		GCEBRN
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12	ZINC000408974635	527111314	/nfs/dbraw/zinc/11/13/14/527111314.db2.gz	FTNWEMPUMGRGRK-DICRZQGBSA-N	0	0	396.355	0.824	40	30		GCEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000118934890	570368980	/nfs/dbraw/zinc/36/89/80/570368980.db2.gz	RORUGVXGZMMYON-PGEDGCKMSA-N	0	0	378.465	0.752	40	30		GCEBRN
CCn1c(=O)/c(=C\c2ccccc2C)s/c1=C(/C#N)C(=O)N1CCOCC1	ZINC000103573344	570413043	/nfs/dbraw/zinc/41/30/43/570413043.db2.gz	XYXSYBFVFHREPL-ZOUWJBNWSA-N	0	0	383.473	0.600	40	30		GCEBRN
N#Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(NC(=O)c3ccccc3)c12	ZINC000005395951	570576509	/nfs/dbraw/zinc/57/65/09/570576509.db2.gz	RVFBQHNKRJTPKA-OUFKLWKOSA-N	0	0	395.375	0.167	40	30		GCEBRN
N#Cc1c(N)n([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c(C#N)c1-c1ccccc1	ZINC000005540627	570629859	/nfs/dbraw/zinc/62/98/59/570629859.db2.gz	YCVBNENTOZMDIA-JJAZEVLHSA-N	0	0	384.417	0.822	40	30		GCEBRN
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccc(Cl)c(C)c2)CC1=O	ZINC000008559089	570770801	/nfs/dbraw/zinc/77/08/01/570770801.db2.gz	HIPAHDMRQQTQLF-LBPRGKRZSA-N	0	0	391.811	0.787	40	30		GCEBRN
C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N/C(=O)c1ccn(CC)n1	ZINC000011696681	570797736	/nfs/dbraw/zinc/79/77/36/570797736.db2.gz	IDSGCGDGVOVFMB-FBMGVBCBSA-N	0	0	389.462	0.941	40	30		GCEBRN
C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	ZINC000222892627	570998257	/nfs/dbraw/zinc/99/82/57/570998257.db2.gz	VELPZPIRZNSJLO-ZDUSSCGKSA-N	0	0	385.461	0.736	40	30		GCEBRN
CC(C)(S)[C@@H](NC=O)C(=O)OC(C)(C)OC(=O)[C@H](NC=O)C(C)(C)S	ZINC000005008961	530119252	/nfs/dbraw/zinc/11/92/52/530119252.db2.gz	TVGDOHDKTFRVME-UWVGGRQHSA-N	0	0	394.515	0.455	40	30		GCEBRN
NC(=O)COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-]	ZINC000409354248	534332300	/nfs/dbraw/zinc/33/23/00/534332300.db2.gz	AXJQHEIHVNZMJS-UHFFFAOYSA-N	0	0	383.320	0.757	40	30		GCEBRN
CC(N=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(N)cc1	ZINC000033960861	518467348	/nfs/dbraw/zinc/46/73/48/518467348.db2.gz	QEOUIEPCDYWUGX-ZVHZXABRSA-N	0	0	398.471	0.963	40	30		GCEBRN
C=CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032504442	518822381	/nfs/dbraw/zinc/82/23/81/518822381.db2.gz	YHGMYAPFCFPGCQ-HKLAFJFVSA-N	0	0	389.499	0.794	40	30		GCEBRN
C=CCOC(=O)N(C[C@@H]1C[C@H](S)CN1C(=O)OCC=C)S(N)(=O)=O	ZINC000095079904	518975458	/nfs/dbraw/zinc/97/54/58/518975458.db2.gz	CJBOETITIUHVQM-QWRGUYRKSA-N	0	0	379.460	0.510	40	30		GCEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1OC	ZINC000101319088	523887129	/nfs/dbraw/zinc/88/71/29/523887129.db2.gz	ZPTMXIOJIXEUSM-HICKRZQMSA-N	0	0	384.479	0.973	40	30		GCEBRN
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO	ZINC000079087900	525355342	/nfs/dbraw/zinc/35/53/42/525355342.db2.gz	SXQQMCLQCSKJNC-ZRAPJWFQSA-N	0	0	396.455	0.845	40	30		GCEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000118934889	525355908	/nfs/dbraw/zinc/35/59/08/525355908.db2.gz	RORUGVXGZMMYON-UJXAPRPESA-N	0	0	378.465	0.752	40	30		GCEBRN
C=CCNC(=S)N1CCN(CCNC(=O)C(=O)Nc2ccccc2)CC1	ZINC000059483667	526663599	/nfs/dbraw/zinc/66/35/99/526663599.db2.gz	DIHIALPGKOXBCD-UHFFFAOYSA-N	0	0	375.498	0.419	40	30		GCEBRN
Cn1c(N)c(C(=O)/C=C\c2ccccc2)c(=O)n(CCN2CCOCC2)c1=O	ZINC000031960689	527071951	/nfs/dbraw/zinc/07/19/51/527071951.db2.gz	IIHFAXIYGYXJQH-FPLPWBNLSA-N	0	0	384.436	0.358	40	30		GCEBRN
O=S(=O)(N=C1NCN(Cc2ccccn2)CN1)c1cccc2nsnc21	ZINC000040387455	527205889	/nfs/dbraw/zinc/20/58/89/527205889.db2.gz	JSXINESLSVAULB-UHFFFAOYSA-N	0	0	389.466	0.741	40	30		GCEBRN
C=CCO[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005019224	560200354	/nfs/dbraw/zinc/20/03/54/560200354.db2.gz	CRUHDGOVWKFJBM-QUSNUVHPSA-N	0	0	388.369	0.272	40	30	biogenic,in-vitro	GCEBRN
S=C(N/N=C1\CCCC\C1=N\NC(=S)N1CCOCC1)N1CCOCC1	ZINC000104215131	570299411	/nfs/dbraw/zinc/29/94/11/570299411.db2.gz	LJONAKPOHQHSGL-SIJTWYJSSA-N	0	0	398.558	0.686	40	30		GCEBRN
CN1CC2(CN(C(=O)c3cccc(C#N)c3)C2)OC[C@H]1C(=O)N1CCCCO1	ZINC000575405993	570302050	/nfs/dbraw/zinc/30/20/50/570302050.db2.gz	VNMAUVJOINUZOJ-KRWDZBQOSA-N	0	0	384.436	0.637	40	30		GCEBRN
CCCCn1c(C)nc2c1C(=NNC(=N)N)c1ccccc1C2=NNC(=N)N	ZINC000104392139	570302582	/nfs/dbraw/zinc/30/25/82/570302582.db2.gz	ZWLFAKQICPWLJS-GUJRAXHGSA-N	0	0	380.460	0.776	40	30		GCEBRN
Cc1c([C@H]2C[C@@H](C(=O)Nc3ccc(C#N)cc3)N(C)S(=O)(=O)N2)cnn1C	ZINC000035360857	570344168	/nfs/dbraw/zinc/34/41/68/570344168.db2.gz	VQUAPMPSTNMKEC-CVEARBPZSA-N	0	0	388.453	0.819	40	30		GCEBRN
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2[C@@H](O)[C@@H](O)[C@H](O)CO	ZINC000004743042	570401340	/nfs/dbraw/zinc/40/13/40/570401340.db2.gz	BBUHQVMMBBHAFA-ZUSMLRIVSA-N	0	0	394.464	0.994	40	30		GCEBRN
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	ZINC000005327857	570434295	/nfs/dbraw/zinc/43/42/95/570434295.db2.gz	TVZHDVCTOCZDNE-BKVIYUTGSA-N	0	0	382.409	0.096	40	30		GCEBRN
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@]2(O)C(=O)CO	ZINC000011592695	570576418	/nfs/dbraw/zinc/57/64/18/570576418.db2.gz	GFNANZIMVAIWHM-LBCOYRJHSA-N	0	0	394.439	0.621	40	30		GCEBRN
C=C(C(=O)O[C@H]1CC(C)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21)[C@H](O)CO	ZINC000253953373	570975882	/nfs/dbraw/zinc/97/58/82/570975882.db2.gz	ZTDFZLVUIVPZDU-XMTFNYHQSA-N	0	0	378.421	0.954	40	30	biogenic,in-vitro	GCEBRN
N=C1O[C@H](c2ccc([N+](=O)[O-])cc2)C(=N\NC(N)=S)/C1=N/NC(N)=S	ZINC000025585355	530151556	/nfs/dbraw/zinc/15/15/56/530151556.db2.gz	KIGYCYUGRCUVAQ-YFKXKOAFSA-N	0	0	380.415	0.022	40	30		GCEBRN
COc1cc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC	ZINC000019683351	207148611	/nfs/dbraw/zinc/14/86/11/207148611.db2.gz	HBBWOMUUSYPHSU-UHFFFAOYSA-N	0	0	397.391	0.779	40	30		GCEBRN
COCCCN1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1	ZINC000030874642	207376766	/nfs/dbraw/zinc/37/67/66/207376766.db2.gz	AOXAJRQEMKPPEF-UHFFFAOYSA-N	0	0	391.291	0.940	40	30		GCEBRN
CC(C)(CO)N1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1	ZINC000030874756	207377411	/nfs/dbraw/zinc/37/74/11/207377411.db2.gz	ANXYYQURNJEWHU-UHFFFAOYSA-N	0	0	391.291	0.675	40	30		GCEBRN
CCOC(=O)C(=CNC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)OCC	ZINC000101653713	208396684	/nfs/dbraw/zinc/39/66/84/208396684.db2.gz	ZDGQIHMSEHZQJR-UHFFFAOYSA-N	0	0	390.421	0.817	40	30		GCEBRN
CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3ccccc3C#N)CO[C@H]12	ZINC000004235784	208538172	/nfs/dbraw/zinc/53/81/72/208538172.db2.gz	MCVLXJDSQYSLSJ-CTHBEMJXSA-N	0	0	381.410	0.117	40	30	biogenic,in-vitro	GCEBRN
CS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)S(=O)(=O)c1ccccc1	ZINC000001722387	208709511	/nfs/dbraw/zinc/70/95/11/208709511.db2.gz	KGDNQNLBOYTYDO-LBPRGKRZSA-N	0	0	386.469	0.171	40	30		GCEBRN
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004743038	220758675	/nfs/dbraw/zinc/75/86/75/220758675.db2.gz	BBUHQVMMBBHAFA-DPMMWBKBSA-N	0	0	394.464	0.994	40	30		GCEBRN
C=CCn1c(N2CCN(C(=O)c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000072260238	519196368	/nfs/dbraw/zinc/19/63/68/519196368.db2.gz	ICIPUVSWRYFEBU-UHFFFAOYSA-N	0	0	394.435	0.572	40	30		GCEBRN
C=CCn1c(SC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)nnc1-c1cccnc1	ZINC000020220062	519197786	/nfs/dbraw/zinc/19/77/86/519197786.db2.gz	BACHAZUGZQUHIO-YPMHNXCESA-N	0	0	398.452	0.796	40	30		GCEBRN
CN1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000032508451	523670417	/nfs/dbraw/zinc/67/04/17/523670417.db2.gz	XGHHCUUISJFUAE-FJHYIJNWSA-N	0	0	377.488	0.628	40	30		GCEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2C)cc1OC	ZINC000101319085	523887145	/nfs/dbraw/zinc/88/71/45/523887145.db2.gz	ZPTMXIOJIXEUSM-GTQILWTPSA-N	0	0	384.479	0.973	40	30		GCEBRN
C[C@]12CC(=O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000083291942	525340999	/nfs/dbraw/zinc/34/09/99/525340999.db2.gz	BCHHPSBWEQCAPG-WTCKOWDJSA-N	0	0	376.449	0.961	40	30		GCEBRN
S=C(N/N=C1\CCCC\C1=N/NC(=S)N1CCOCC1)N1CCOCC1	ZINC000017126483	526383254	/nfs/dbraw/zinc/38/32/54/526383254.db2.gz	LJONAKPOHQHSGL-HBKJEHTGSA-N	0	0	398.558	0.686	40	30		GCEBRN
Cn1c(=O)c(C(=O)/C=C\c2ccccc2)c(NCCN2CCOCC2)n(C)c1=O	ZINC000031960383	527023041	/nfs/dbraw/zinc/02/30/41/527023041.db2.gz	DSAHJRQFUDLISG-HJWRWDBZSA-N	0	0	398.463	0.724	40	30		GCEBRN
O=S(=O)(N=C1NCN(Cc2ccco2)CN1)c1cccc2nsnc21	ZINC000040387464	527205979	/nfs/dbraw/zinc/20/59/79/527205979.db2.gz	KVQVPJOJZOARMD-UHFFFAOYSA-N	0	0	378.439	0.939	40	30		GCEBRN
C=CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005019219	560200356	/nfs/dbraw/zinc/20/03/56/560200356.db2.gz	CRUHDGOVWKFJBM-JSRQGNBESA-N	0	0	388.369	0.272	40	30	biogenic,in-vitro	GCEBRN
N#Cc1cccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575425501	570310828	/nfs/dbraw/zinc/31/08/28/570310828.db2.gz	ZFIFZSMFQGDHDH-SJORKVTESA-N	0	0	392.458	0.911	40	30		GCEBRN
Cn1c(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000059488833	570658650	/nfs/dbraw/zinc/65/86/50/570658650.db2.gz	BVQYCDVEMZXEFR-REZTVBANSA-N	0	0	391.775	0.978	40	30		GCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C[C@H]3CCCO3)CN2)cc1OC	ZINC000040387048	570741353	/nfs/dbraw/zinc/74/13/53/570741353.db2.gz	WKJKVFXDEOJKTF-GFCCVEGCSA-N	0	0	384.458	0.337	40	30		GCEBRN
CS(=O)(=O)N/N=C1/C=C\C(=N\NS(C)(=O)=O)CCc2ccc(cc2)CC1	ZINC000038163811	120308028	/nfs/dbraw/zinc/30/80/28/120308028.db2.gz	ZPINNLQTTUFDCI-MNYNGBFVSA-N	0	0	398.510	0.932	40	30		GCEBRN
CN1C(=O)/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C(=O)NC1=S	ZINC000409147397	530039605	/nfs/dbraw/zinc/03/96/05/530039605.db2.gz	XLIYHNYVOLFEPJ-WQLSENKSSA-N	0	0	396.450	0.211	40	30		GCEBRN
CC(C)(S)[C@H](NC=O)C(=O)OC(C)(C)OC(=O)[C@@H](NC=O)C(C)(C)S	ZINC000005008963	530119151	/nfs/dbraw/zinc/11/91/51/530119151.db2.gz	TVGDOHDKTFRVME-NXEZZACHSA-N	0	0	394.515	0.455	40	30		GCEBRN
NC(=S)N/N=C/Cc1nnnn1-c1ccc(I)cc1	ZINC000005945127	530120723	/nfs/dbraw/zinc/12/07/23/530120723.db2.gz	WECDZFBXJKXZHY-AWNIVKPZSA-N	0	0	387.210	0.628	40	30		GCEBRN
CC1(C)OC[C@H]2O[C@@H](O)[C@@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2O1	ZINC000005732834	530120798	/nfs/dbraw/zinc/12/07/98/530120798.db2.gz	UOKMAGUCFVZMFP-FVCCEPFGSA-N	0	0	375.355	0.537	40	30		GCEBRN
C#CCN(C(=O)C(F)(F)F)C(/C=C\C(=O)OC)(C(=O)OCC)C(=O)OCC	ZINC000005957364	212081501	/nfs/dbraw/zinc/08/15/01/212081501.db2.gz	UWXIYFBJOOQHED-HJWRWDBZSA-N	0	0	393.314	0.605	40	30		GCEBRN
CO/N=C(/c1nonc1N)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1	ZINC000059459364	533111801	/nfs/dbraw/zinc/11/18/01/533111801.db2.gz	HCDWESYOTBTWHA-CYVLTUHYSA-N	0	0	377.361	0.699	40	30		GCEBRN
C=CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032504447	518821968	/nfs/dbraw/zinc/82/19/68/518821968.db2.gz	YHGMYAPFCFPGCQ-CVQDRVJJSA-N	0	0	389.499	0.794	40	30		GCEBRN
C=CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032504444	518822535	/nfs/dbraw/zinc/82/25/35/518822535.db2.gz	YHGMYAPFCFPGCQ-HMILLTCMSA-N	0	0	389.499	0.794	40	30		GCEBRN
CCCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000036176926	520033003	/nfs/dbraw/zinc/03/30/03/520033003.db2.gz	MCDJAMMIINNDNH-WZTLGTBRSA-N	0	0	392.460	0.504	40	30		GCEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	ZINC000032503620	522715491	/nfs/dbraw/zinc/71/54/91/522715491.db2.gz	PFZWDRXRQJBOPY-UICBKRPASA-N	0	0	398.506	0.981	40	30		GCEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2C)cc1OC	ZINC000101319082	523887293	/nfs/dbraw/zinc/88/72/93/523887293.db2.gz	ZPTMXIOJIXEUSM-ORBBTBDKSA-N	0	0	384.479	0.973	40	30		GCEBRN
C=CCO[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000253612228	560037408	/nfs/dbraw/zinc/03/74/08/560037408.db2.gz	CRUHDGOVWKFJBM-ZOFXXKQRSA-N	0	0	388.369	0.272	40	30	biogenic,in-vitro	GCEBRN
CCCCn1c(C)nc2c1C(=NNC(=N)N)c1ccccc1C2=NNC(=N)N	ZINC000104392134	570302694	/nfs/dbraw/zinc/30/26/94/570302694.db2.gz	ZWLFAKQICPWLJS-YVKAKTRNSA-N	0	0	380.460	0.776	40	30		GCEBRN
CC(=O)OC[C@@]12C[C@H](O)C(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	ZINC000005327852	570434428	/nfs/dbraw/zinc/43/44/28/570434428.db2.gz	TVZHDVCTOCZDNE-DMPCJOICSA-N	0	0	382.409	0.096	40	30		GCEBRN
CC(=O)OC[C@@H]1O[C@@H](CCC#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005664298	570450543	/nfs/dbraw/zinc/45/05/43/570450543.db2.gz	NOXLEHNRIYFCQH-FIDHJVLJSA-N	0	0	385.369	0.416	40	30		GCEBRN
CCOc1ccccc1NC(=O)[C@H]1CC(=O)C(C(=O)OC)=C2C(=O)NCCN21	ZINC000008559075	570770922	/nfs/dbraw/zinc/77/09/22/570770922.db2.gz	MGGSLELELYWBTL-GFCCVEGCSA-N	0	0	387.392	0.224	40	30		GCEBRN
CS(=O)(=O)OC[C@H]1OC(Cc2ccccc2)O[C@H]1COS(C)(=O)=O	ZINC000104387027	530249910	/nfs/dbraw/zinc/24/99/10/530249910.db2.gz	ATLNXIYGNNADJH-PBWFPOADSA-N	0	0	380.440	0.292	40	30		GCEBRN
C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccn(C)n1	ZINC000101135251	518345240	/nfs/dbraw/zinc/34/52/40/518345240.db2.gz	XHAWCFMMHZENIW-ICFOKQHNSA-N	0	0	375.435	0.458	40	30		GCEBRN
C=CCn1c(SC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)nnc1-c1cccnc1	ZINC000020220063	519197147	/nfs/dbraw/zinc/19/71/47/519197147.db2.gz	BACHAZUGZQUHIO-DGCLKSJQSA-N	0	0	398.452	0.796	40	30		GCEBRN
CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101315074	521508664	/nfs/dbraw/zinc/50/86/64/521508664.db2.gz	SKWQDQANQFDSJZ-PAIFWPDXSA-N	0	0	377.488	0.628	40	30		GCEBRN
COc1cc(/C=N/OCC(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1OC(F)F	ZINC000003351554	521998959	/nfs/dbraw/zinc/99/89/59/521998959.db2.gz	FKKHUIVWFKFICI-MBCCIFHSSA-N	0	0	392.380	0.950	40	30		GCEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2C)cc1OC	ZINC000101319086	523886758	/nfs/dbraw/zinc/88/67/58/523886758.db2.gz	ZPTMXIOJIXEUSM-VQHFGOKKSA-N	0	0	384.479	0.973	40	30		GCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccn3)CN2)cc1OC	ZINC000040387033	525052065	/nfs/dbraw/zinc/05/20/65/525052065.db2.gz	HKQBTSLCHNYLDM-UHFFFAOYSA-N	0	0	391.453	0.754	40	30		GCEBRN
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)N3CCOCC3)CC2)cs1	ZINC000225424651	526829893	/nfs/dbraw/zinc/82/98/93/526829893.db2.gz	KSCBBMYUZXMEHY-UHFFFAOYSA-N	0	0	378.498	0.944	40	30	biogenic,in-vitro	GCEBRN
O=S(=O)(N=C1NCN(C[C@@H]2CCCO2)CN1)c1cccc2nsnc21	ZINC000040387460	527206043	/nfs/dbraw/zinc/20/60/43/527206043.db2.gz	SAGNTKNECQTHCE-JTQLQIEISA-N	0	0	382.471	0.325	40	30		GCEBRN
O=S(=O)(N=C1NCN(CCCN2CCOCC2)CN1)c1ccc(F)cc1	ZINC000022607974	527206774	/nfs/dbraw/zinc/20/67/74/527206774.db2.gz	FFJNZVJETAYGLK-UHFFFAOYSA-N	0	0	385.465	0.003	40	30		GCEBRN
Nc1nc2[nH]cc(CCc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c2c(=O)[nH]1	ZINC000072399637	527560351	/nfs/dbraw/zinc/56/03/51/527560351.db2.gz	POQOVMMTVGBBJQ-UHFFFAOYSA-N	0	0	395.375	0.839	40	30	in-vitro	GCEBRN
COc1cc(C)c(S(=O)(=O)N=C(N)NCCC[C@@H]([NH3+])C(=O)[O-])c(C)c1C	ZINC000002555111	570290585	/nfs/dbraw/zinc/29/05/85/570290585.db2.gz	FUSAEZSSVDNYPO-GFCCVEGCSA-N	0	0	386.474	0.406	40	30		GCEBRN
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	ZINC000005327858	570434424	/nfs/dbraw/zinc/43/44/24/570434424.db2.gz	TVZHDVCTOCZDNE-ZXHZLALASA-N	0	0	382.409	0.096	40	30		GCEBRN
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@@]2(O)C(=O)CO	ZINC000136741538	570478569	/nfs/dbraw/zinc/47/85/69/570478569.db2.gz	GFNANZIMVAIWHM-WJVCUDDYSA-N	0	0	394.439	0.621	40	30		GCEBRN
N#Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC(=O)c3ccccc3)c12	ZINC000005395948	570576457	/nfs/dbraw/zinc/57/64/57/570576457.db2.gz	RVFBQHNKRJTPKA-JQZVDIJISA-N	0	0	395.375	0.167	40	30		GCEBRN
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1C=O	ZINC000001563988	530114925	/nfs/dbraw/zinc/11/49/25/530114925.db2.gz	CQVKMVQRSNNAGO-UHFFFAOYSA-N	0	0	379.456	0.566	40	30	investigational	GCEBRN
CC1(C)OC[C@H]2O[C@@H](O)[C@@H](OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O1	ZINC000005732838	530120843	/nfs/dbraw/zinc/12/08/43/530120843.db2.gz	UOKMAGUCFVZMFP-MROQNXINSA-N	0	0	375.355	0.537	40	30		GCEBRN
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(c3ccccc3)CC2)[C@H]1O	ZINC000012489800	291099264	/nfs/dbraw/zinc/09/92/64/291099264.db2.gz	XCNQJYBQNRLOFL-IEWDOMPSSA-N	0	0	388.468	0.147	40	30	biogenic,in-vitro	GCEBRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C\CO)CO)C[C@@]1(CO1)[C@H]1CC=C(C)[C@@H]21	ZINC000005081958	212080193	/nfs/dbraw/zinc/08/01/93/212080193.db2.gz	HUWHDSWKOJKFSR-HHQRJROWSA-N	0	0	376.405	0.662	40	30		GCEBRN
C=C(C)C(=O)O[C@H]1C[C@@]23O[C@H]2C[C@@H](CO[C@@H]3O)[C@H]2O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000005052870	206228536	/nfs/dbraw/zinc/22/85/36/206228536.db2.gz	IRVVOXJBCBJUTP-PVYIJSLPSA-N	0	0	378.377	0.236	40	30		GCEBRN
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCCCC2	ZINC000005537127	206617152	/nfs/dbraw/zinc/61/71/52/206617152.db2.gz	UKPICPQZFRGKQT-BIVLZKPYSA-N	0	0	380.466	0.721	40	30		GCEBRN
CC(=O)O[C@@H](C=O)[C@@H]1C[C@@H](OC(C)=O)[C@@H](n2cnc3c2nc[nH]c3=S)O1	ZINC000030835762	207375204	/nfs/dbraw/zinc/37/52/04/207375204.db2.gz	PNMYYUFNDJFMNN-DDIVZENXSA-N	0	0	380.382	0.839	40	30		GCEBRN
COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(C#N)c2)n1	ZINC000008297377	221035730	/nfs/dbraw/zinc/03/57/30/221035730.db2.gz	AOJQERQBEUXRMZ-RNIPGJKVSA-N	0	0	395.419	0.725	40	30	biogenic,in-vitro	GCEBRN
C=CCN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000032504445	518823047	/nfs/dbraw/zinc/82/30/47/518823047.db2.gz	YHGMYAPFCFPGCQ-SJZWRUIUSA-N	0	0	389.499	0.794	40	30		GCEBRN
C=C[C@@]12COC(=O)C(=C)[C@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2	ZINC000014828379	519300322	/nfs/dbraw/zinc/30/03/22/519300322.db2.gz	FZALQGCQQJLGKE-HZMTTXTESA-N	0	0	392.404	0.458	40	30	biogenic,in-vitro	GCEBRN
CCCCCCCCn1c(N(CCO)CCO)nc2c1c(=O)[nH]c(=O)n2C	ZINC000101461684	520049175	/nfs/dbraw/zinc/04/91/75/520049175.db2.gz	FMKATIDHRLJDLY-UHFFFAOYSA-N	0	0	381.477	0.575	40	30		GCEBRN
CCOCCn1c(N=NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000096306611	520068220	/nfs/dbraw/zinc/06/82/20/520068220.db2.gz	WPHKOHWFOSGWCB-YBFXNURJSA-N	0	0	386.412	0.914	40	30		GCEBRN
COC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000071788250	523113563	/nfs/dbraw/zinc/11/35/63/523113563.db2.gz	MZXKKWKDZNDBAG-CYBMUJFWSA-N	0	0	392.364	0.842	40	30		GCEBRN
C=C(C(=O)O[C@H]1CC(C)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)CO	ZINC000299888846	526429160	/nfs/dbraw/zinc/42/91/60/526429160.db2.gz	ZTDFZLVUIVPZDU-WNRNVDISSA-N	0	0	378.421	0.954	40	30	biogenic,in-vitro	GCEBRN
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC#N)[C@H]1OS(C)(=O)=O	ZINC000004887149	570415615	/nfs/dbraw/zinc/41/56/15/570415615.db2.gz	IREUYWGAJDIEAS-XBORSJSESA-N	0	0	384.410	0.256	40	30		GCEBRN
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	ZINC000005460417	570440820	/nfs/dbraw/zinc/44/08/20/570440820.db2.gz	PIJQBUHWCOSEBC-MFCZKXCZSA-N	0	0	398.394	0.459	40	30		GCEBRN
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@@]2(O)C(=O)CO	ZINC000139744423	570494652	/nfs/dbraw/zinc/49/46/52/570494652.db2.gz	GFNANZIMVAIWHM-CKBYQHNESA-N	0	0	394.439	0.621	40	30		GCEBRN
CCn1c(=O)/c(=C/c2ccc(C)s2)s/c1=C(/C#N)C(=O)N1CCOCC1	ZINC000096851468	1199912216	/nfs/dbraw/zinc/91/22/16/1199912216.db2.gz	COWKOFRREZJODL-GQIGLLADSA-N	0	0	389.502	0.662	40	30		GCEBRN