smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)OC[C@@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@H]1OS(C)(=O)=O	ZINC000001611092	553980468	/nfs/dbraw/zinc/98/04/68/553980468.db2.gz	HFBCERYJWAHIRX-IJEWVQPXSA-N	0	0	487.512	0.104	40	30		JCEBRN
COC(=O)C(O)=C(C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C#N)c1nc2ccccc2[nH]c1=O	ZINC000001630199	194129743	/nfs/dbraw/zinc/12/97/43/194129743.db2.gz	OYEVJXYVCCCANN-OAHLLOKOSA-N	0	0	463.362	0.736	40	30		JCEBRN
CC(=O)O[C@H](COS(=O)(=O)c1ccc(C)cc1)Cn1cnc2c1c(=O)n(C)c(=O)n2C	ZINC000001648507	519757808	/nfs/dbraw/zinc/75/78/08/519757808.db2.gz	XHCUUWPXSJJYDV-AWEZNQCLSA-N	0	0	450.473	0.079	40	30		JCEBRN
CN(C)S(=O)(=O)c1ccc2c(c1)C(=NNC(N)=S)c1cc(S(=O)(=O)N(C)C)ccc1-2	ZINC000002690016	521987622	/nfs/dbraw/zinc/98/76/22/521987622.db2.gz	WVKGHWURLOSGNO-UHFFFAOYSA-N	0	0	467.598	0.753	40	30		JCEBRN
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)N(C(=O)C2CC2)C1	ZINC000003838900	518910702	/nfs/dbraw/zinc/91/07/02/518910702.db2.gz	PGCYPVKRUPMNCD-DBVUQKKJSA-N	0	0	466.542	0.545	40	30	biogenic,in-vitro	JCEBRN
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	ZINC000003871924	522737539	/nfs/dbraw/zinc/73/75/39/522737539.db2.gz	HVFLCNVBZFFHBT-FKULVZFESA-O	0	0	481.580	0.055	40	30	in-man	JCEBRN
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1	ZINC000003871925	522737856	/nfs/dbraw/zinc/73/78/56/522737856.db2.gz	HVFLCNVBZFFHBT-WISACFTLSA-O	0	0	481.580	0.055	40	30	in-man	JCEBRN
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](Cc2cccs2)C(N)=O)N(C(=O)CSC)C1	ZINC000004200852	194384325	/nfs/dbraw/zinc/38/43/25/194384325.db2.gz	YWJZNRKFVMFYLP-QEJZJMRPSA-N	0	0	453.590	0.078	40	30	biogenic,in-vitro	JCEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000004201075	518911225	/nfs/dbraw/zinc/91/12/25/518911225.db2.gz	XQXIHGCQUZYRLG-NSHGMRRFSA-N	0	0	486.598	0.498	40	30	biogenic,in-vitro	JCEBRN
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc2c(c1)OCO2	ZINC000004259797	194386714	/nfs/dbraw/zinc/38/67/14/194386714.db2.gz	QEOUMULETQFFBR-IQGAEYHTSA-N	0	0	498.477	0.752	40	30	biogenic,in-vitro	JCEBRN
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCO2	ZINC000004270588	526750426	/nfs/dbraw/zinc/75/04/26/526750426.db2.gz	XACAUWHHEZAYJQ-IQGAEYHTSA-N	0	0	482.478	0.626	40	30	biogenic,in-vitro	JCEBRN
COc1cccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccccc2C#N)c1	ZINC000004270647	525735113	/nfs/dbraw/zinc/73/51/13/525735113.db2.gz	ZQDNRMLVMPDIDK-RAUXBKROSA-N	0	0	468.495	0.906	40	30	biogenic,in-vitro	JCEBRN
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]12	ZINC000004552236	194392023	/nfs/dbraw/zinc/39/20/23/194392023.db2.gz	FZYOHMSABALXDR-AGZKDWQHSA-N	0	0	460.870	0.326	40	30		JCEBRN
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]12	ZINC000004552238	194392003	/nfs/dbraw/zinc/39/20/03/194392003.db2.gz	FZYOHMSABALXDR-FUWXVYQXSA-N	0	0	460.870	0.326	40	30		JCEBRN
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004565722	523778099	/nfs/dbraw/zinc/77/80/99/523778099.db2.gz	DYNSMQWMUMIXJH-JAZQRGJZSA-N	0	0	474.484	0.867	40	30		JCEBRN
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004565724	523778046	/nfs/dbraw/zinc/77/80/46/523778046.db2.gz	DYNSMQWMUMIXJH-VYJAJWGXSA-N	0	0	474.484	0.867	40	30		JCEBRN
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004565725	523778926	/nfs/dbraw/zinc/77/89/26/523778926.db2.gz	DYNSMQWMUMIXJH-SWBPCFCJSA-N	0	0	474.484	0.867	40	30		JCEBRN
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004565726	523778304	/nfs/dbraw/zinc/77/83/04/523778304.db2.gz	DYNSMQWMUMIXJH-LJDSDSDDSA-N	0	0	474.484	0.867	40	30		JCEBRN
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000005029663	194402884	/nfs/dbraw/zinc/40/28/84/194402884.db2.gz	HNHPFZJATYETFS-MERXZDIISA-N	0	0	497.478	0.927	40	30		JCEBRN
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000005029666	524021968	/nfs/dbraw/zinc/02/19/68/524021968.db2.gz	HNHPFZJATYETFS-KKKDIUQISA-N	0	0	497.478	0.927	40	30		JCEBRN
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000005029668	554485711	/nfs/dbraw/zinc/48/57/11/554485711.db2.gz	HNHPFZJATYETFS-XQPJFTJZSA-N	0	0	497.478	0.927	40	30		JCEBRN
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000005029669	194402853	/nfs/dbraw/zinc/40/28/53/194402853.db2.gz	HNHPFZJATYETFS-RVDAZCDBSA-N	0	0	497.478	0.927	40	30		JCEBRN
N#Cc1ccc(C(=O)N2CCN(C(=O)c3cccnc3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1	ZINC000005414700	194405827	/nfs/dbraw/zinc/40/58/27/194405827.db2.gz	ATMDOBUQHQDTDO-VQTJNVASSA-N	0	0	460.494	0.315	40	30	biogenic,in-vitro	JCEBRN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CNNc1nc(=O)c2ccccc2[nH]1)OC(C)=O	ZINC000005543380	519756305	/nfs/dbraw/zinc/75/63/05/519756305.db2.gz	FENOOCYBEBBYIR-LMXYYGFRSA-N	0	0	476.442	0.679	40	30		JCEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=CNNc1nc(=O)c2ccccc2[nH]1)OC(C)=O	ZINC000005543384	519756115	/nfs/dbraw/zinc/75/61/15/519756115.db2.gz	FENOOCYBEBBYIR-KKMMTYAHSA-N	0	0	476.442	0.679	40	30		JCEBRN
COc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C	ZINC000005811676	194407630	/nfs/dbraw/zinc/40/76/30/194407630.db2.gz	ZEZPEGRFFYKSBS-DLQWRZRRSA-N	0	0	496.473	0.034	40	30		JCEBRN
COc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C	ZINC000005811677	554494478	/nfs/dbraw/zinc/49/44/78/554494478.db2.gz	ZEZPEGRFFYKSBS-VYNCQSJSSA-N	0	0	496.473	0.034	40	30		JCEBRN
CC(N=Nc1nncn1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	ZINC000006014652	554499385	/nfs/dbraw/zinc/49/93/85/554499385.db2.gz	IKGJGIGNVBFGAX-MBTHVWNTSA-N	0	0	480.537	0.430	40	30		JCEBRN
CC(=O)O[C@@H](COS(=O)(=O)c1ccc(C)cc1)Cn1cnc2c1c(=O)n(C)c(=O)n2C	ZINC000006017568	554499706	/nfs/dbraw/zinc/49/97/06/554499706.db2.gz	XHCUUWPXSJJYDV-CQSZACIVSA-N	0	0	450.473	0.079	40	30		JCEBRN
Oc1ccccc1/C=N/NC(=S)NN1CCN(NC(=S)N/N=C\c2ccccc2O)CC1	ZINC000008618729	526369755	/nfs/dbraw/zinc/36/97/55/526369755.db2.gz	GQDKWLJNCQALOS-VOKWCDJLSA-N	0	0	472.600	0.842	40	30		JCEBRN
Oc1ccccc1/C=N/NC(=S)NN1CCN(NC(=S)N/N=C/c2ccccc2O)CC1	ZINC000008618731	526370618	/nfs/dbraw/zinc/37/06/18/526370618.db2.gz	GQDKWLJNCQALOS-JFMUQQRKSA-N	0	0	472.600	0.842	40	30		JCEBRN
Nc1ncnc2c1nc(N=NCc1ccc(Br)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740493	554642553	/nfs/dbraw/zinc/64/25/53/554642553.db2.gz	NURMOILNLGAJAV-VZBWILMLSA-N	0	0	464.280	0.229	40	30		JCEBRN
Nc1ncnc2c1nc(N=NCc1ccc(Br)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740494	554642629	/nfs/dbraw/zinc/64/26/29/554642629.db2.gz	NURMOILNLGAJAV-ZHEUILPTSA-N	0	0	464.280	0.229	40	30		JCEBRN
Nc1ncnc2c1nc(N=NCc1ccc(Br)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008740495	554642688	/nfs/dbraw/zinc/64/26/88/554642688.db2.gz	NURMOILNLGAJAV-IGXVVOMFSA-N	0	0	464.280	0.229	40	30		JCEBRN
Nc1ncnc2c1nc(N=NCc1ccc(Br)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008740497	554642620	/nfs/dbraw/zinc/64/26/20/554642620.db2.gz	NURMOILNLGAJAV-AAJUCBQPSA-N	0	0	464.280	0.229	40	30		JCEBRN
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1	ZINC000009230258	522737377	/nfs/dbraw/zinc/73/73/77/522737377.db2.gz	HVFLCNVBZFFHBT-VEHGQVBJSA-O	0	0	481.580	0.055	40	30		JCEBRN
COc1ccc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1	ZINC000009492722	555273339	/nfs/dbraw/zinc/27/33/39/555273339.db2.gz	LFBDKTRMRHUIJR-VIJRKPPOSA-N	0	0	461.547	0.580	40	30		JCEBRN
CC(=O)N[C@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(Cc3ccccc3)C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000010271814	519701396	/nfs/dbraw/zinc/70/13/96/519701396.db2.gz	VTBNNXOVYKQMGP-NSORREAQSA-N	0	0	469.494	0.206	40	30		JCEBRN
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(Cc2ccccc2)C1=O	ZINC000010271815	519691166	/nfs/dbraw/zinc/69/11/66/519691166.db2.gz	VTBNNXOVYKQMGP-IDCPQYIOSA-N	0	0	469.494	0.206	40	30		JCEBRN
CC(=O)N[C@@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(Cc3ccccc3)C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000010271816	519691356	/nfs/dbraw/zinc/69/13/56/519691356.db2.gz	VTBNNXOVYKQMGP-WQTSUVTLSA-N	0	0	469.494	0.206	40	30		JCEBRN
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(Cc2ccccc2)C1=O	ZINC000010271817	519701812	/nfs/dbraw/zinc/70/18/12/519701812.db2.gz	VTBNNXOVYKQMGP-XLTPBOILSA-N	0	0	469.494	0.206	40	30		JCEBRN
NOC(=O)c1cc(/C(c2ccc(O)c(OC=O)c2)=C2/C=CC(=O)C(C(=O)ON)=C2)ccc1O	ZINC000012358769	527288724	/nfs/dbraw/zinc/28/87/24/527288724.db2.gz	VTURGAIJGJRIAD-UDWIEESQSA-N	0	0	452.375	0.948	40	30		JCEBRN
COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCOCC1	ZINC000013138485	555335595	/nfs/dbraw/zinc/33/55/95/555335595.db2.gz	AIVCFYHYYCCKDF-KLGIMIIGSA-N	0	0	479.505	0.910	40	30		JCEBRN
CC(=[NH+][N-]c1nnc(C)n1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	ZINC000013549170	555490805	/nfs/dbraw/zinc/49/08/05/555490805.db2.gz	DNFOAOXSWQUPJX-RWPZCVJISA-N	0	0	494.564	0.738	40	30		JCEBRN
C/C(=N\NC(N)=S)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	ZINC000013881978	555640218	/nfs/dbraw/zinc/64/02/18/555640218.db2.gz	SJRJXKOCFMVACP-VULFUBBASA-N	0	0	457.564	0.846	40	30		JCEBRN
C=C[C@@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	ZINC000014781618	519298417	/nfs/dbraw/zinc/29/84/17/519298417.db2.gz	IWDKJDOUWOTZPS-WYJJGLPGSA-N	0	0	452.500	0.847	40	30	biogenic,in-vitro	JCEBRN
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O	ZINC000015721756	518835581	/nfs/dbraw/zinc/83/55/81/518835581.db2.gz	PRNODNHSQAVLBN-BZSNNMDCSA-N	0	0	460.531	0.673	40	30		JCEBRN
COCCn1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)N1CCOCC1	ZINC000016035709	556119289	/nfs/dbraw/zinc/11/92/89/556119289.db2.gz	HQHQCVZNKXUIOY-ZOUWJBNWSA-N	0	0	465.478	0.519	40	30		JCEBRN
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2S1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000016137504	527448640	/nfs/dbraw/zinc/44/86/40/527448640.db2.gz	PWBBKVBBONXHET-DKXJUACHSA-N	0	0	472.638	0.043	40	30		JCEBRN
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2S1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000016137506	527449102	/nfs/dbraw/zinc/44/91/02/527449102.db2.gz	PWBBKVBBONXHET-XUTVFYLZSA-N	0	0	472.638	0.043	40	30		JCEBRN
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2S1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000016137508	527448762	/nfs/dbraw/zinc/44/87/62/527448762.db2.gz	PWBBKVBBONXHET-KVFPUHGPSA-N	0	0	472.638	0.043	40	30		JCEBRN
Nc1nc2c(nc(NN=Cc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000016384857	527559928	/nfs/dbraw/zinc/55/99/28/527559928.db2.gz	QJCCTNWLCPVYAP-TZAGHHAKSA-N	0	0	470.273	0.066	40	30		JCEBRN
Nc1nc2c(nc(NN=Cc3ccc(Cl)cc3Cl)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000016384860	527560222	/nfs/dbraw/zinc/56/02/22/527560222.db2.gz	QJCCTNWLCPVYAP-KQGMUBKPSA-N	0	0	470.273	0.066	40	30		JCEBRN
Nc1nc2c(nc(NN=Cc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000016384863	556136869	/nfs/dbraw/zinc/13/68/69/556136869.db2.gz	QJCCTNWLCPVYAP-JTKWWINWSA-N	0	0	470.273	0.066	40	30		JCEBRN
O=c1[nH]cnc2c1nc(NN=Cc1c(O)ccc3ccccc31)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000016525799	527445719	/nfs/dbraw/zinc/44/57/19/527445719.db2.gz	MUMPZMXJWHYAFO-PKIFEXMUSA-N	0	0	452.427	0.036	40	30		JCEBRN
CCN(CC)c1ccc(C=[NH+][N-]c2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000016678484	520881844	/nfs/dbraw/zinc/88/18/44/520881844.db2.gz	OPPVWZPOSXWQON-QPLSIJSKSA-N	0	0	457.491	0.023	40	30		JCEBRN
COC(=O)C(=O)C(=C(NN)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000016957686	556188952	/nfs/dbraw/zinc/18/89/52/556188952.db2.gz	MNQWXMRVTCNVEM-XLDIVHTASA-N	0	0	495.408	0.122	40	30		JCEBRN
COC(=O)C(=NN)[C@@H](C(=O)C(=O)NC1N=NC(=S)N1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000016958024	556189199	/nfs/dbraw/zinc/18/91/99/556189199.db2.gz	GWMLBUHUEAPILG-JQGWCTGNSA-N	0	0	475.403	0.079	40	30		JCEBRN
COC(=O)C(=O)C(=C(NN)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017211270	556241803	/nfs/dbraw/zinc/24/18/03/556241803.db2.gz	MNQWXMRVTCNVEM-KNFMEHAVSA-N	0	0	495.408	0.122	40	30		JCEBRN
COC(=O)C(=NN)[C@H](C(=O)C(=O)NC1N=NC(=S)N1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017214706	522739584	/nfs/dbraw/zinc/73/95/84/522739584.db2.gz	GWMLBUHUEAPILG-UFPOMJRJSA-N	0	0	475.403	0.079	40	30		JCEBRN
CC(=O)c1cccc(NC(=O)C(NNC(=S)NN)=C2C(=O)Nc3ccccc3[S@@]2=O)c1	ZINC000017216042	556242243	/nfs/dbraw/zinc/24/22/43/556242243.db2.gz	WVYWHZLYGILTDO-LPOIBSRKSA-N	0	0	458.525	0.650	40	30		JCEBRN
CC(=O)c1cccc(NC(=O)C(NNC(=S)NN)=C2C(=O)Nc3ccccc3[S@@]2=O)c1	ZINC000017216045	556242173	/nfs/dbraw/zinc/24/21/73/556242173.db2.gz	WVYWHZLYGILTDO-FIUFZYLSSA-N	0	0	458.525	0.650	40	30		JCEBRN
COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NCCOC	ZINC000017722610	556264570	/nfs/dbraw/zinc/26/45/70/556264570.db2.gz	STQJBAYKROBKRZ-QOUINGLLSA-N	0	0	467.494	0.813	40	30		JCEBRN
NNC(=S)NN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000018203457	556309160	/nfs/dbraw/zinc/30/91/60/556309160.db2.gz	PXVGUYQJPBPWHI-OEAKJJBVSA-N	0	0	471.415	0.832	40	30		JCEBRN
COc1ccc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1S(N)(=O)=O	ZINC000019611779	556357671	/nfs/dbraw/zinc/35/76/71/556357671.db2.gz	MRMOQVHGNOCZFY-FSJBWODESA-N	0	0	479.467	0.994	40	30		JCEBRN
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	ZINC000021999743	522737624	/nfs/dbraw/zinc/73/76/24/522737624.db2.gz	HVFLCNVBZFFHBT-WXMQHNKTSA-O	0	0	481.580	0.055	40	30	in-man	JCEBRN
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CS/C(NC(C)C)=[NH+]/C(C)C)[C@@H]2SC1	ZINC000022001587	519755419	/nfs/dbraw/zinc/75/54/19/519755419.db2.gz	JYXACOFERDBGGQ-YOEHRIQHSA-N	0	0	472.589	0.784	40	30		JCEBRN
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CS/C(NC(C)C)=[NH+]/C(C)C)[C@H]2SC1	ZINC000022001601	519755291	/nfs/dbraw/zinc/75/52/91/519755291.db2.gz	JYXACOFERDBGGQ-WMLDXEAASA-N	0	0	472.589	0.784	40	30		JCEBRN
C[C@@H]1O[C@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@H]1O	ZINC000028539495	556335641	/nfs/dbraw/zinc/33/56/41/556335641.db2.gz	CKZNKYSWWCSICZ-XRNHESMJSA-N	0	0	486.473	0.095	40	30	biogenic,in-vitro	JCEBRN
C=C[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000028541549	556335629	/nfs/dbraw/zinc/33/56/29/556335629.db2.gz	LBRPLJCNRZUXLS-IUNANRIWSA-N	0	0	498.532	0.473	40	30	biogenic,in-vitro	JCEBRN
C=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c5ccccc5[nH]c4[C@@H]3C[C@H]21	ZINC000028541553	556335527	/nfs/dbraw/zinc/33/55/27/556335527.db2.gz	LBRPLJCNRZUXLS-LSSNBHIKSA-N	0	0	498.532	0.473	40	30	biogenic,in-vitro	JCEBRN
C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@]23OC(=O)C(COC)=C13	ZINC000031162783	556393244	/nfs/dbraw/zinc/39/32/44/556393244.db2.gz	HOMCMRVLJZABGH-BCCBLGIKSA-N	0	0	496.509	0.646	40	30	biogenic,in-vitro	JCEBRN
C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@@]23OC(=O)C(COC)=C13	ZINC000031162787	556393266	/nfs/dbraw/zinc/39/32/66/556393266.db2.gz	HOMCMRVLJZABGH-IRUQYQAUSA-N	0	0	496.509	0.646	40	30	biogenic,in-vitro	JCEBRN
C[C@@H]1O[C@@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@@H]1O	ZINC000031162840	556393362	/nfs/dbraw/zinc/39/33/62/556393362.db2.gz	CKZNKYSWWCSICZ-WVDVBQMHSA-N	0	0	486.473	0.095	40	30	biogenic,in-vitro	JCEBRN
C[C@@H]1O[C@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@@H]1O	ZINC000031162847	556393316	/nfs/dbraw/zinc/39/33/16/556393316.db2.gz	CKZNKYSWWCSICZ-TZUUZYQISA-N	0	0	486.473	0.095	40	30	biogenic,in-vitro	JCEBRN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@@H]([C@]3(C)OC(=O)c4c3c(Cl)ccc4O)C[C@@H]12	ZINC000031391953	556396465	/nfs/dbraw/zinc/39/64/65/556396465.db2.gz	GFSLIMZISCAANG-AXVXPIMKSA-N	0	0	478.885	0.568	40	30	in-vitro	JCEBRN
COc1cc(CN=Nc2nnc3c(=O)[nH]c(=O)[nH]c3n2)cc(I)c1O	ZINC000031939389	556411766	/nfs/dbraw/zinc/41/17/66/556411766.db2.gz	HWHASBQJQNZQGJ-TVPGTPATSA-N	0	0	455.172	0.579	40	30		JCEBRN
O=[N+]([O-])c1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1SCCO	ZINC000032124825	556427883	/nfs/dbraw/zinc/42/78/83/556427883.db2.gz	LDXQYKOSHIIGPG-STZFKDTASA-N	0	0	490.546	0.983	40	30		JCEBRN
COCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCOCC1	ZINC000033603092	522053428	/nfs/dbraw/zinc/05/34/28/522053428.db2.gz	FCKDFMMXYWOCBD-QTDJHMCFSA-N	0	0	465.478	0.519	40	30		JCEBRN
Nc1nc2c(nc(NN=Cc3ccc(Cl)cc3Cl)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000033777568	569634373	/nfs/dbraw/zinc/63/43/73/569634373.db2.gz	QJCCTNWLCPVYAP-VPFDMNRUSA-N	0	0	470.273	0.066	40	30		JCEBRN
Nc1nc2c(nc(NN=Cc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000033777570	569634425	/nfs/dbraw/zinc/63/44/25/569634425.db2.gz	QJCCTNWLCPVYAP-ZLFYPZKNSA-N	0	0	470.273	0.066	40	30		JCEBRN
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1NC(=O)c1ccccc1	ZINC000033921376	569637633	/nfs/dbraw/zinc/63/76/33/569637633.db2.gz	AWKOFTKVHGUFBN-WVXKDWSHSA-N	0	0	451.497	0.592	40	30		JCEBRN
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1NC(=O)c1ccccc1	ZINC000033921377	523778592	/nfs/dbraw/zinc/77/85/92/523778592.db2.gz	AWKOFTKVHGUFBN-VDRZXAFZSA-N	0	0	451.497	0.592	40	30		JCEBRN
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1NC(=O)c1ccccc1	ZINC000033921378	523779133	/nfs/dbraw/zinc/77/91/33/523779133.db2.gz	AWKOFTKVHGUFBN-TWHPPBISSA-N	0	0	451.497	0.592	40	30		JCEBRN
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1NC(=O)c1ccccc1	ZINC000033921379	569637628	/nfs/dbraw/zinc/63/76/28/569637628.db2.gz	AWKOFTKVHGUFBN-WXRGLTTHSA-N	0	0	451.497	0.592	40	30		JCEBRN
NC(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OC[C@H](O)CO)cc1	ZINC000034271593	563112796	/nfs/dbraw/zinc/11/27/96/563112796.db2.gz	NTRKMGDUWYBLMS-GFCCVEGCSA-N	0	0	451.915	0.094	40	30	in-vitro	JCEBRN
NC(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OC[C@@H](O)CO)cc1	ZINC000034663723	563114626	/nfs/dbraw/zinc/11/46/26/563114626.db2.gz	NTRKMGDUWYBLMS-LBPRGKRZSA-N	0	0	451.915	0.094	40	30	in-vitro	JCEBRN
C=C[C@]1(C)C[C@@H](OC(=O)C(=C)[C@@H](O)COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	ZINC000035271411	560086858	/nfs/dbraw/zinc/08/68/58/560086858.db2.gz	XTMCUUVQSGQNSI-GCIBVHORSA-N	0	0	452.500	0.845	40	30	biogenic,in-vitro	JCEBRN
C=C[C@]1(C)C[C@@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	ZINC000035271413	560086841	/nfs/dbraw/zinc/08/68/41/560086841.db2.gz	XTMCUUVQSGQNSI-HASNUOKBSA-N	0	0	452.500	0.845	40	30	biogenic,in-vitro	JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	ZINC000035271417	560086879	/nfs/dbraw/zinc/08/68/79/560086879.db2.gz	XTMCUUVQSGQNSI-HNPOOPQVSA-N	0	0	452.500	0.845	40	30	biogenic,in-vitro	JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	ZINC000035271420	560086878	/nfs/dbraw/zinc/08/68/78/560086878.db2.gz	XTMCUUVQSGQNSI-ZSJURYQCSA-N	0	0	452.500	0.845	40	30	biogenic,in-vitro	JCEBRN
C[C@@H]1O[C@@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@H]1O	ZINC000035458031	560081752	/nfs/dbraw/zinc/08/17/52/560081752.db2.gz	CKZNKYSWWCSICZ-BFKFBTNVSA-N	0	0	486.473	0.095	40	30	biogenic,in-vitro	JCEBRN
CCOC(=O)[C@@H]1[C@@H]2C(=NO)[C@@H]3[C@H](C(=O)OCC)[C@@H](C(=O)OCC)[C@H]3C(=NO)[C@H]2[C@@H]1C(=O)OCC	ZINC000037250100	569781952	/nfs/dbraw/zinc/78/19/52/569781952.db2.gz	GUAKCDNDHNZMAY-XHJURHDUSA-N	0	0	482.486	0.870	40	30		JCEBRN
CCOC(=O)[C@@H]1[C@@H]2C(=NO)[C@H]3[C@@H](C(=NO)[C@H]2[C@@H]1C(=O)OCC)[C@H](C(=O)OCC)[C@H]3C(=O)OCC	ZINC000037250107	569781922	/nfs/dbraw/zinc/78/19/22/569781922.db2.gz	GUAKCDNDHNZMAY-CJVQPZESSA-N	0	0	482.486	0.870	40	30		JCEBRN
C=C[C@@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000038139467	560086593	/nfs/dbraw/zinc/08/65/93/560086593.db2.gz	LBRPLJCNRZUXLS-YHRKPKMRSA-N	0	0	498.532	0.473	40	30	biogenic,in-vitro	JCEBRN
C=C[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000038139468	560086597	/nfs/dbraw/zinc/08/65/97/560086597.db2.gz	LBRPLJCNRZUXLS-KWQYIHGVSA-N	0	0	498.532	0.473	40	30	biogenic,in-vitro	JCEBRN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CNNc1nc(=O)c2ccccc2[nH]1)OC(C)=O	ZINC000038811551	569807904	/nfs/dbraw/zinc/80/79/04/569807904.db2.gz	FENOOCYBEBBYIR-KBJBKKHLSA-N	0	0	476.442	0.679	40	30		JCEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=CNNc1nc(=O)c2ccccc2[nH]1)OC(C)=O	ZINC000038811552	569807940	/nfs/dbraw/zinc/80/79/40/569807940.db2.gz	FENOOCYBEBBYIR-UBRHYFDESA-N	0	0	476.442	0.679	40	30		JCEBRN
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945493	569812460	/nfs/dbraw/zinc/81/24/60/569812460.db2.gz	DYNSMQWMUMIXJH-PXTPFGJHSA-N	0	0	474.484	0.867	40	30		JCEBRN
CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945494	569812446	/nfs/dbraw/zinc/81/24/46/569812446.db2.gz	DYNSMQWMUMIXJH-OBKDMQGPSA-N	0	0	474.484	0.867	40	30		JCEBRN
CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039945495	569812445	/nfs/dbraw/zinc/81/24/45/569812445.db2.gz	DYNSMQWMUMIXJH-YHDCXSKOSA-N	0	0	474.484	0.867	40	30		JCEBRN
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)ON1C(=O)CCC1=O	ZINC000059228065	195395412	/nfs/dbraw/zinc/39/54/12/195395412.db2.gz	UVGHPGOONBRLCX-KSMMKXTCSA-N	0	0	454.549	0.996	40	30	in-vitro	JCEBRN
COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1OC(C)=O	ZINC000059418298	569603144	/nfs/dbraw/zinc/60/31/44/569603144.db2.gz	XTRQJAPPYOOWTD-OEAKJJBVSA-N	0	0	487.517	0.933	40	30		JCEBRN
COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(I)c1O	ZINC000059488837	569605630	/nfs/dbraw/zinc/60/56/30/569605630.db2.gz	YPUNCERJTRLUHC-CNHKJKLMSA-N	0	0	484.254	0.736	40	30		JCEBRN
O=C1Nc2ccccc2C1=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CCO)CC1	ZINC000059489826	569605925	/nfs/dbraw/zinc/60/59/25/569605925.db2.gz	ZOKKRVNAMRDBAL-UHFFFAOYSA-N	0	0	474.499	0.662	40	30		JCEBRN
CN1C(=O)C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)c2ccccc21	ZINC000059489852	195407460	/nfs/dbraw/zinc/40/74/60/195407460.db2.gz	IELOFTOPIIGMRW-ATJXCDBQSA-N	0	0	488.526	0.686	40	30		JCEBRN
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12)NCCCCCC(=O)ON1C(=O)CCC1=O	ZINC000064857852	569639012	/nfs/dbraw/zinc/63/90/12/569639012.db2.gz	UVGHPGOONBRLCX-LPMFXHHGSA-N	0	0	454.549	0.996	40	30	in-vitro	JCEBRN
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)NCCCCCC(=O)ON1C(=O)CCC1=O	ZINC000064857855	569639055	/nfs/dbraw/zinc/63/90/55/569639055.db2.gz	UVGHPGOONBRLCX-TYILLQQXSA-N	0	0	454.549	0.996	40	30	in-vitro	JCEBRN
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)ON1C(=O)CCC1=O	ZINC000064857860	569639014	/nfs/dbraw/zinc/63/90/14/569639014.db2.gz	UVGHPGOONBRLCX-BIENJYKASA-N	0	0	454.549	0.996	40	30	in-vitro	JCEBRN
O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ncccn2)CC1	ZINC000067335333	526658163	/nfs/dbraw/zinc/65/81/63/526658163.db2.gz	SJIFEYAYZRJACF-SJORKVTESA-N	0	0	458.569	0.929	40	30		JCEBRN
CC(=O)OC[C@H]1O[C@@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000068602985	569691416	/nfs/dbraw/zinc/69/14/16/569691416.db2.gz	HKXIPGPOUUKMAQ-ATVGJJIXSA-N	0	0	451.428	0.894	40	30		JCEBRN
CC(=O)OC[C@@H]1O[C@@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000068602991	569691368	/nfs/dbraw/zinc/69/13/68/569691368.db2.gz	HKXIPGPOUUKMAQ-ZVZZHQCNSA-N	0	0	451.428	0.894	40	30		JCEBRN
CC(=O)OC[C@H]1O[C@@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000068602995	569691426	/nfs/dbraw/zinc/69/14/26/569691426.db2.gz	HKXIPGPOUUKMAQ-TWXAMSDYSA-N	0	0	451.428	0.894	40	30		JCEBRN
CC(=O)OC[C@@H]1O[C@@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000068603003	569691320	/nfs/dbraw/zinc/69/13/20/569691320.db2.gz	HKXIPGPOUUKMAQ-SYUSFDALSA-N	0	0	451.428	0.894	40	30		JCEBRN
C=C[C@]1(C)C[C@@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	ZINC000072320376	560078085	/nfs/dbraw/zinc/07/80/85/560078085.db2.gz	IWDKJDOUWOTZPS-UQDWVQMYSA-N	0	0	452.500	0.847	40	30	biogenic,in-vitro	JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	ZINC000072320377	560078086	/nfs/dbraw/zinc/07/80/86/560078086.db2.gz	IWDKJDOUWOTZPS-NKXHRUQDSA-N	0	0	452.500	0.847	40	30	biogenic,in-vitro	JCEBRN
C=C[C@@]1(C)C[C@@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	ZINC000072320378	560078080	/nfs/dbraw/zinc/07/80/80/560078080.db2.gz	IWDKJDOUWOTZPS-KEOCFXJBSA-N	0	0	452.500	0.847	40	30	biogenic,in-vitro	JCEBRN
CS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@H]1OS(C)(=O)=O	ZINC000073241964	569704242	/nfs/dbraw/zinc/70/42/42/569704242.db2.gz	HFBCERYJWAHIRX-IIAWOOMASA-N	0	0	487.512	0.104	40	30		JCEBRN
CS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1OS(C)(=O)=O	ZINC000073241967	525232094	/nfs/dbraw/zinc/23/20/94/525232094.db2.gz	HFBCERYJWAHIRX-SQWLQELKSA-N	0	0	487.512	0.104	40	30		JCEBRN
CS(=O)(=O)OC[C@@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1OS(C)(=O)=O	ZINC000073241968	569704211	/nfs/dbraw/zinc/70/42/11/569704211.db2.gz	HFBCERYJWAHIRX-OFQRWUPVSA-N	0	0	487.512	0.104	40	30		JCEBRN
O=S1(=O)OCCOS(=O)(=O)C1(I)I	ZINC000073403254	569704565	/nfs/dbraw/zinc/70/45/65/569704565.db2.gz	JXIXQNNDQGQZIF-UHFFFAOYSA-N	0	0	454.001	0.174	40	30		JCEBRN
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)ON1C(=O)CCC1=O	ZINC000076945052	569704742	/nfs/dbraw/zinc/70/47/42/569704742.db2.gz	UVGHPGOONBRLCX-IQUTYRLHSA-N	0	0	454.549	0.996	40	30	in-vitro	JCEBRN
[NH3+]CCO/N=C(\CCCCO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1	ZINC000077287191	569705445	/nfs/dbraw/zinc/70/54/45/569705445.db2.gz	BFHCANBAKJDDQR-PCTIKJEGSA-N	0	0	480.436	0.464	40	30	in-vitro	JCEBRN
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2I)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077301291	569705817	/nfs/dbraw/zinc/70/58/17/569705817.db2.gz	ZCKJMOSDZVYMCR-RGCMKSIDSA-N	0	0	477.211	0.683	40	30	in-vitro	JCEBRN
CC(=O)O[C@@H]1CC[C@H](C)O[C@@]12OCC1=C(C(=O)C(=O)[C@](C)(OC(C)=O)C1=O)[C@H]2OC(C)=O	ZINC000096295898	534780018	/nfs/dbraw/zinc/78/00/18/534780018.db2.gz	BLUQBEZYLPEUCP-FOFCMSCHSA-N	0	0	452.412	0.945	40	30	biogenic,in-vitro	JCEBRN
C#CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	ZINC000096308774	130057574	/nfs/dbraw/zinc/05/75/74/130057574.db2.gz	SKMJWNZZFUDLKQ-BJLQDIEVSA-N	0	0	457.593	0.528	40	30		JCEBRN
O=Cc1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)cc1	ZINC000100008572	569751415	/nfs/dbraw/zinc/75/14/15/569751415.db2.gz	QUFDNMPGNAZKHD-UHFFFAOYSA-N	0	0	494.497	0.293	40	30		JCEBRN
CCOC(=O)c1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1[N+](=O)[O-]	ZINC000100335649	569757671	/nfs/dbraw/zinc/75/76/71/569757671.db2.gz	MDWAUGBOVGJDHG-UHFFFAOYSA-N	0	0	454.479	0.530	40	30		JCEBRN
COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCCOC	ZINC000100572893	569764997	/nfs/dbraw/zinc/76/49/97/569764997.db2.gz	STQJBAYKROBKRZ-HSMGORCGSA-N	0	0	467.494	0.813	40	30		JCEBRN
COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)N1CCOCC1	ZINC000102547924	569814106	/nfs/dbraw/zinc/81/41/06/569814106.db2.gz	AIVCFYHYYCCKDF-MQIZRQQTSA-N	0	0	479.505	0.910	40	30		JCEBRN
CC1=C(NC(=O)C(=NNC(=S)NN)C2C(=O)CC(C)(C)CC2=O)C(=O)c2ccccc2C1=O	ZINC000102921292	535239136	/nfs/dbraw/zinc/23/91/36/535239136.db2.gz	CWLIICXMNVNPFN-YZSQISJMSA-N	0	0	469.523	0.724	40	30		JCEBRN
COCCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)N1CCOCC1	ZINC000102963136	569830249	/nfs/dbraw/zinc/83/02/49/569830249.db2.gz	HQHQCVZNKXUIOY-LJXPKCHNSA-N	0	0	465.478	0.519	40	30		JCEBRN
COCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)N1CCOCC1	ZINC000102963141	569830287	/nfs/dbraw/zinc/83/02/87/569830287.db2.gz	FCKDFMMXYWOCBD-HSMGORCGSA-N	0	0	465.478	0.519	40	30		JCEBRN
CS(=O)(=O)OC[C@H](NC(=O)c1ccccc1)[C@@H](COS(C)(=O)=O)NC(=O)c1ccccc1	ZINC000104051082	569840085	/nfs/dbraw/zinc/84/00/85/569840085.db2.gz	KCXORIFQELEYCE-HDICACEKSA-N	0	0	484.552	0.536	40	30		JCEBRN
CS(=O)(=O)OC[C@@H](NC(=O)c1ccccc1)[C@@H](COS(C)(=O)=O)NC(=O)c1ccccc1	ZINC000104051087	569840159	/nfs/dbraw/zinc/84/01/59/569840159.db2.gz	KCXORIFQELEYCE-QZTJIDSGSA-N	0	0	484.552	0.536	40	30		JCEBRN
CS(=O)(=O)OC[C@H](NC(=O)c1ccccc1)[C@H](COS(C)(=O)=O)NC(=O)c1ccccc1	ZINC000104051091	569840160	/nfs/dbraw/zinc/84/01/60/569840160.db2.gz	KCXORIFQELEYCE-ROUUACIJSA-N	0	0	484.552	0.536	40	30		JCEBRN
Oc1ccccc1/C=N\NC(=S)NN1CCN(NC(=S)N/N=C\c2ccccc2O)CC1	ZINC000104062973	1070322776	/nfs/dbraw/zinc/32/27/76/1070322776.db2.gz	GQDKWLJNCQALOS-JZTLMNBPSA-N	0	0	472.600	0.842	40	30		JCEBRN
COc1ccc(OCCS(=O)(=O)[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc1	ZINC000104181729	569842523	/nfs/dbraw/zinc/84/25/23/569842523.db2.gz	KVYCFKPRCCKGDX-HNNXBMFYSA-N	0	0	460.548	0.200	40	30		JCEBRN
COc1ccc(OCCS(=O)(=O)[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc1	ZINC000104181734	569842459	/nfs/dbraw/zinc/84/24/59/569842459.db2.gz	KVYCFKPRCCKGDX-OAHLLOKOSA-N	0	0	460.548	0.200	40	30		JCEBRN
COc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(/C)C(C)=O)c(=O)n1C	ZINC000104277278	569844570	/nfs/dbraw/zinc/84/45/70/569844570.db2.gz	ZEZPEGRFFYKSBS-HEJLASRESA-N	0	0	496.473	0.034	40	30		JCEBRN
COc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(/C)C(C)=O)c(=O)n1C	ZINC000104277283	569844611	/nfs/dbraw/zinc/84/46/11/569844611.db2.gz	ZEZPEGRFFYKSBS-LOAPTHRGSA-N	0	0	496.473	0.034	40	30		JCEBRN
COC(=O)C(=O)C(=C(NN)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000104291095	569844793	/nfs/dbraw/zinc/84/47/93/569844793.db2.gz	MNQWXMRVTCNVEM-DLRQYPSYSA-N	0	0	495.408	0.122	40	30		JCEBRN
COC(=O)C(=O)C(=C(NN)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000104291101	569844767	/nfs/dbraw/zinc/84/47/67/569844767.db2.gz	MNQWXMRVTCNVEM-SBLYMHHDSA-N	0	0	495.408	0.122	40	30		JCEBRN
NNC(=S)NN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000104291198	569844811	/nfs/dbraw/zinc/84/48/11/569844811.db2.gz	PXVGUYQJPBPWHI-UCQKPKSFSA-N	0	0	471.415	0.832	40	30		JCEBRN
CC1=C(NC(=O)C(=NNC(=S)NN)C2C(=O)CC(C)(C)CC2=O)C(=O)c2ccccc2C1=O	ZINC000104291964	569844775	/nfs/dbraw/zinc/84/47/75/569844775.db2.gz	CWLIICXMNVNPFN-ONUIUJJFSA-N	0	0	469.523	0.724	40	30		JCEBRN
CC(=O)c1cccc(NC(=O)C(NNC(=S)NN)=C2C(=O)Nc3ccccc3[S@@]2=O)c1	ZINC000104297088	569844918	/nfs/dbraw/zinc/84/49/18/569844918.db2.gz	WVYWHZLYGILTDO-TZIBCEGNSA-N	0	0	458.525	0.650	40	30		JCEBRN
CC(=O)c1cccc(NC(=O)C(NNC(=S)NN)=C2C(=O)Nc3ccccc3[S@@]2=O)c1	ZINC000104297092	569844998	/nfs/dbraw/zinc/84/49/98/569844998.db2.gz	WVYWHZLYGILTDO-VNBNTKISSA-N	0	0	458.525	0.650	40	30		JCEBRN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C=[NH+][N-]c2ncnc3[nH]cnc32)cc1	ZINC000104376134	569845475	/nfs/dbraw/zinc/84/54/75/569845475.db2.gz	VIOLWSFVSWPFLO-KSEXSDGBSA-N	0	0	497.559	0.558	40	30		JCEBRN
COC(=O)/C=C(\c1ccc([N+](=O)[O-])cc1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O	ZINC000104394360	569845637	/nfs/dbraw/zinc/84/56/37/569845637.db2.gz	ZUDSBOJGEWZBBZ-NTCAYCPXSA-N	0	0	466.490	0.363	40	30		JCEBRN
COC(=O)/C=C(/c1ccc([N+](=O)[O-])cc1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O	ZINC000104394364	569845615	/nfs/dbraw/zinc/84/56/15/569845615.db2.gz	ZUDSBOJGEWZBBZ-QINSGFPZSA-N	0	0	466.490	0.363	40	30		JCEBRN
C=C[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000105155456	291432328	/nfs/dbraw/zinc/43/23/28/291432328.db2.gz	LBRPLJCNRZUXLS-KBKSEZMZSA-N	0	0	498.532	0.473	40	30	biogenic,in-vitro	JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	ZINC000105426721	560045155	/nfs/dbraw/zinc/04/51/55/560045155.db2.gz	XTMCUUVQSGQNSI-LXTOUSOVSA-N	0	0	452.500	0.845	40	30	biogenic,in-vitro	JCEBRN
CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000110219230	569860747	/nfs/dbraw/zinc/86/07/47/569860747.db2.gz	HKXIPGPOUUKMAQ-GJIDDTEDSA-N	0	0	451.428	0.894	40	30		JCEBRN
O=C(CCCCCNC(=O)CCN1C(=O)C=CC1=O)NCCCCCC(=O)ON1C(=O)CCC1=O	ZINC000168720685	569868125	/nfs/dbraw/zinc/86/81/25/569868125.db2.gz	BIKSMXURUVXRPH-UHFFFAOYSA-N	0	0	492.529	0.262	40	30		JCEBRN
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@H]12	ZINC000199169700	569873921	/nfs/dbraw/zinc/87/39/21/569873921.db2.gz	RNIADBXQDMCFEN-DZZAAQMJSA-N	0	0	476.869	0.059	40	30		JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	ZINC000230106917	291432324	/nfs/dbraw/zinc/43/23/24/291432324.db2.gz	IWDKJDOUWOTZPS-BWRCHTGTSA-N	0	0	452.500	0.847	40	30	biogenic,in-vitro	JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	ZINC000230106919	560036076	/nfs/dbraw/zinc/03/60/76/560036076.db2.gz	IWDKJDOUWOTZPS-HIUBKSDPSA-N	0	0	452.500	0.847	40	30	biogenic,in-vitro	JCEBRN
C#CCCCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	ZINC000230491995	570046481	/nfs/dbraw/zinc/04/64/81/570046481.db2.gz	BMIRHLAYBWVOOC-WFXMLNOXSA-N	0	0	468.620	0.781	40	30	in-vitro	JCEBRN
CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000245239297	570057705	/nfs/dbraw/zinc/05/77/05/570057705.db2.gz	HKXIPGPOUUKMAQ-ASQJLTSKSA-N	0	0	451.428	0.894	40	30		JCEBRN
CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000245239298	570057714	/nfs/dbraw/zinc/05/77/14/570057714.db2.gz	HKXIPGPOUUKMAQ-GOXMPPCLSA-N	0	0	451.428	0.894	40	30		JCEBRN
CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000245239299	570057703	/nfs/dbraw/zinc/05/77/03/570057703.db2.gz	HKXIPGPOUUKMAQ-SOBYRRLISA-N	0	0	451.428	0.894	40	30		JCEBRN
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@H]1NC(=O)c1ccccc1	ZINC000245333816	570067016	/nfs/dbraw/zinc/06/70/16/570067016.db2.gz	AWKOFTKVHGUFBN-GQUPQBGVSA-N	0	0	451.497	0.592	40	30		JCEBRN
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1NC(=O)c1ccccc1	ZINC000245333818	570066985	/nfs/dbraw/zinc/06/69/85/570066985.db2.gz	AWKOFTKVHGUFBN-QFCZJPRCSA-N	0	0	451.497	0.592	40	30		JCEBRN
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1NC(=O)c1ccccc1	ZINC000245333821	570066983	/nfs/dbraw/zinc/06/69/83/570066983.db2.gz	AWKOFTKVHGUFBN-XLIFZOOWSA-N	0	0	451.497	0.592	40	30		JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO	ZINC000252463734	560041098	/nfs/dbraw/zinc/04/10/98/560041098.db2.gz	XTMCUUVQSGQNSI-AWWXRRJMSA-N	0	0	452.500	0.845	40	30	biogenic,in-vitro	JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@@H]1C(=C)CO	ZINC000252463735	560041083	/nfs/dbraw/zinc/04/10/83/560041083.db2.gz	XTMCUUVQSGQNSI-SQIVEWABSA-N	0	0	452.500	0.845	40	30	biogenic,in-vitro	JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	ZINC000252463736	560041107	/nfs/dbraw/zinc/04/11/07/560041107.db2.gz	XTMCUUVQSGQNSI-UCAXJUIRSA-N	0	0	452.500	0.845	40	30	biogenic,in-vitro	JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@@H]1C(=C)CO	ZINC000252505054	560041023	/nfs/dbraw/zinc/04/10/23/560041023.db2.gz	IWDKJDOUWOTZPS-DICCZVITSA-N	0	0	452.500	0.847	40	30	biogenic,in-vitro	JCEBRN
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO	ZINC000252505055	560040989	/nfs/dbraw/zinc/04/09/89/560040989.db2.gz	IWDKJDOUWOTZPS-FVVJKTRYSA-N	0	0	452.500	0.847	40	30	biogenic,in-vitro	JCEBRN
C=C[C@@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000253389439	560039141	/nfs/dbraw/zinc/03/91/41/560039141.db2.gz	LBRPLJCNRZUXLS-FHFWGDFVSA-N	0	0	498.532	0.473	40	30	biogenic,in-vitro	JCEBRN
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2S1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2S1	ZINC000254745645	570106158	/nfs/dbraw/zinc/10/61/58/570106158.db2.gz	PWBBKVBBONXHET-WCTZXXKLSA-N	0	0	472.638	0.043	40	30		JCEBRN
Nc1nc2c(nc(NN=Cc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257346800	570151951	/nfs/dbraw/zinc/15/19/51/570151951.db2.gz	QJCCTNWLCPVYAP-NIMUYYHBSA-N	0	0	470.273	0.478	40	30		JCEBRN
Nc1nc2c(nc(NN=Cc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257346801	570151992	/nfs/dbraw/zinc/15/19/92/570151992.db2.gz	QJCCTNWLCPVYAP-ORVVPLSJSA-N	0	0	470.273	0.478	40	30		JCEBRN
Nc1nc2c(nc(NN=Cc3ccc(Cl)cc3Cl)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000257346802	570151990	/nfs/dbraw/zinc/15/19/90/570151990.db2.gz	QJCCTNWLCPVYAP-PDAPJSKLSA-N	0	0	470.273	0.478	40	30		JCEBRN
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC#C	ZINC000258833699	570154106	/nfs/dbraw/zinc/15/41/06/570154106.db2.gz	LGMGZRHYRPWDIM-UHFFFAOYSA-N	0	0	490.590	0.419	40	30		JCEBRN
COc1ccc(C=NN2CN([C@H](C)C(=O)[O-])P(N(CCO)CCO)N=C2N)cc1OC	ZINC000301054423	570177912	/nfs/dbraw/zinc/17/79/12/570177912.db2.gz	JTAMQRCOGMZAPN-BWFPZVSSSA-N	0	0	456.440	0.124	40	30		JCEBRN
COc1ccc(C=NN2CN([C@H](CC(N)=O)C(=O)[O-])P(Nc3ncccn3)N=C2N)cc1OC	ZINC000301054450	570177962	/nfs/dbraw/zinc/17/79/62/570177962.db2.gz	OUXRYEGHFLCGKY-BCTWOLBCSA-N	0	0	489.433	0.595	40	30		JCEBRN
CC1(C)O[C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H](OCc3ccccc3)[C@@H]2O1	ZINC000309738114	1067967876	/nfs/dbraw/zinc/96/78/76/1067967876.db2.gz	REPCZRIZHPZZRA-ARFHVFGLSA-N	0	0	466.530	0.771	40	30		JCEBRN
CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)C(COS(C)(=O)=O)(COS(C)(=O)=O)O[C@H]2O1	ZINC000309738117	1067867748	/nfs/dbraw/zinc/86/77/48/1067867748.db2.gz	REPCZRIZHPZZRA-BZUAXINKSA-N	0	0	466.530	0.771	40	30		JCEBRN
CC1(C)O[C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@@H]2O1	ZINC000309738120	1067867858	/nfs/dbraw/zinc/86/78/58/1067867858.db2.gz	REPCZRIZHPZZRA-HRCADAONSA-N	0	0	466.530	0.771	40	30		JCEBRN
CC1(C)O[C@H]2[C@H](O1)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]2OCc1ccccc1	ZINC000309738123	1067867826	/nfs/dbraw/zinc/86/78/26/1067867826.db2.gz	REPCZRIZHPZZRA-OWCLPIDISA-N	0	0	466.530	0.771	40	30		JCEBRN
Nn1cnnc1N=NCc1cc(I)cc(I)c1O	ZINC000408719906	570026353	/nfs/dbraw/zinc/02/63/53/570026353.db2.gz	HHUIMQIGRZIPLW-QLKAYGNNSA-N	0	0	470.012	1.353	40	30		JCEBRN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)o1	ZINC000409127163	570138567	/nfs/dbraw/zinc/13/85/67/570138567.db2.gz	CXMKMGXTAVUIND-WJDWOHSUSA-N	0	0	482.540	0.850	40	30		JCEBRN
CCOc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC(N)=O	ZINC000409200913	570165267	/nfs/dbraw/zinc/16/52/67/570165267.db2.gz	KINMCMLCAHEVDF-OYKKKHCWSA-N	0	0	486.533	0.254	40	30		JCEBRN
O=C[C@@H]1O[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O[C@@H](O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O	ZINC000584577841	1067969977	/nfs/dbraw/zinc/96/99/77/1067969977.db2.gz	ZFTDWXNWWOYVDC-BTAYRQPMSA-N	0	0	456.488	0.851	40	30		JCEBRN
O=C[C@@H]1O[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O[C@H](O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O	ZINC000584577842	1067970010	/nfs/dbraw/zinc/97/00/10/1067970010.db2.gz	ZFTDWXNWWOYVDC-FIPWIQNRSA-N	0	0	456.488	0.851	40	30		JCEBRN