smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OCC)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000103554363	291124205	/nfs/dbraw/zinc/12/42/05/291124205.db2.gz	ILBHWUNTSALJSP-BKWKHBFISA-N	0	0	390.476	3.265	1	30	biogenic,in-vitro	GGEFRN
C/C=C(\C)C(=O)NC[C@H](OC)C1=CC(=O)c2nccc3c4ccccc4nc1c32	ZINC000040943607	203796678	/nfs/dbraw/zinc/79/66/78/203796678.db2.gz	JVXRZQHXFSTRRG-BUDAPSDHSA-N	0	0	387.439	3.460	1	30	in-vitro	GGEFRN
CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@H]3CC[C@@H]12	ZINC000026004645	203784070	/nfs/dbraw/zinc/78/40/70/203784070.db2.gz	FPBZYYUMJANNLN-BYKUIFLTSA-N	0	0	387.564	3.357	1	30		GGEFRN
C=C1C[C@@H](OC(C)=O)/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)CO[C@H](O)[C@@H]12	ZINC000169358434	203789776	/nfs/dbraw/zinc/78/97/76/203789776.db2.gz	HQARFHQMWNQSHT-KVJQMXDXSA-N	0	0	376.493	3.439	1	30		GGEFRN
CCOC(=O)c1cc([C@@H]2CCN(C[C@@H](C)CC)C2=S)c(C(=O)C=C(C)N)[nH]1	ZINC000005543823	204139242	/nfs/dbraw/zinc/13/92/42/204139242.db2.gz	XGXCNPTUDNINHQ-LOKCTGBGSA-N	0	0	391.537	3.399	1	30		GGEFRN
CCOC(=O)c1cc([C@H]2CCN(C[C@@H](C)CC)C2=S)c(C(=O)C=C(C)N)[nH]1	ZINC000005543820	204139453	/nfs/dbraw/zinc/13/94/53/204139453.db2.gz	XGXCNPTUDNINHQ-OIZKETEYSA-N	0	0	391.537	3.399	1	30		GGEFRN
N#Cc1nc2cc(Cl)ccc2nc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000005582512	204141134	/nfs/dbraw/zinc/14/11/34/204141134.db2.gz	LVMRJHSZXZHQMG-UHFFFAOYSA-N	0	0	394.822	3.390	1	30		GGEFRN
C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)[C@H](CO)O1	ZINC000007998361	204258284	/nfs/dbraw/zinc/25/82/84/204258284.db2.gz	ZNDLMMWGIFFBCM-FJTYRZEVSA-N	0	0	399.535	3.494	1	30		GGEFRN
CCN1c2cc(C3=NNC(=O)CC3)ccc2C(C=NN=Cc2ccccc2)C1=O	ZINC000008579373	204280404	/nfs/dbraw/zinc/28/04/04/204280404.db2.gz	JCWCUPNPWLPLTN-RNIAWFEPSA-N	0	0	387.443	3.434	1	30		GGEFRN
C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O	ZINC000008860700	204291215	/nfs/dbraw/zinc/29/12/15/204291215.db2.gz	REBWGBABQKOFTB-QHCPKHFHSA-N	0	0	389.407	3.384	3	30		GGEFRN
C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O	ZINC000008860701	204291526	/nfs/dbraw/zinc/29/15/26/204291526.db2.gz	REBWGBABQKOFTB-HSZRJFAPSA-N	0	0	389.407	3.384	3	30		GGEFRN
C[C@]1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O	ZINC000008860702	204291828	/nfs/dbraw/zinc/29/18/28/204291828.db2.gz	AGQQBDPTOFPFJY-QFIPXVFZSA-N	0	0	387.347	3.100	3	30		GGEFRN
CC(C)(Cc1ccc(NC[C@H](O)CON=C(C2CC2)C2CC2)cc1)[N+](=O)[O-]	ZINC000011422399	204345554	/nfs/dbraw/zinc/34/55/54/204345554.db2.gz	LAYFYVAWRJMLET-SFHVURJKSA-N	0	0	375.469	3.250	1	30		GGEFRN
C=CCN1c2cc(C(=O)N3CCN(C)CC3)ccc2Sc2ccccc2C1=O	ZINC000003051302	204532631	/nfs/dbraw/zinc/53/26/31/204532631.db2.gz	WWDATGFAYIDQCQ-UHFFFAOYSA-N	0	0	393.512	3.372	3	30		GGEFRN
Cc1snc(S(=O)(=O)/C(C#N)=N\Nc2ccc(C(F)(F)F)cc2)c1C#N	ZINC000015923985	204584533	/nfs/dbraw/zinc/58/45/33/204584533.db2.gz	VTHMKTWAVMZVPH-MTJSOVHGSA-N	0	0	399.379	3.065	1	30		GGEFRN
O=C1C[C@@H](SCCO)[C@](O)(CC#Cc2ccccc2)C1=Cc1ccccc1	ZINC000027986081	204864712	/nfs/dbraw/zinc/86/47/12/204864712.db2.gz	ZNBFRJCLZIRIND-AUAXGQTGSA-N	0	0	378.493	3.310	1	30		GGEFRN
C[C@@](O)(CSc1cccnc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000028086776	204865509	/nfs/dbraw/zinc/86/55/09/204865509.db2.gz	IEMLHUVFBKHLTL-MRXNPFEDSA-N	0	0	381.379	3.454	1	30		GGEFRN
C/C(=N\O)c1ccc2[nH]c3c(c2c1)c1c(c2c3CCc3nn(C)cc3-2)C(=O)NC1	ZINC000029041260	204886574	/nfs/dbraw/zinc/88/65/74/204886574.db2.gz	CPZZPVRAQQJBTN-NSKAYECMSA-N	0	0	385.427	3.262	1	30		GGEFRN
COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(OC)cc1)C2=O	ZINC000028520546	204875491	/nfs/dbraw/zinc/87/54/91/204875491.db2.gz	WKOXTWHIEVBTPV-UHFFFAOYSA-N	0	0	377.805	3.485	1	30		GGEFRN
CCc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C)cc3)NC2=O)o1	ZINC000028888508	204882586	/nfs/dbraw/zinc/88/25/86/204882586.db2.gz	LKAAJMNLRQRDBJ-GDNBJRDFSA-N	0	0	376.459	3.099	1	30		GGEFRN
CC[C@H](C)Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1	ZINC000028883897	204883087	/nfs/dbraw/zinc/88/30/87/204883087.db2.gz	VXUDPWOVHWIGEK-JTQLQIEISA-N	0	0	387.383	3.344	1	30		GGEFRN
C[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1	ZINC000034293420	204969863	/nfs/dbraw/zinc/96/98/63/204969863.db2.gz	RSSKZVHNFBBSSO-FUXBKTLASA-N	0	0	394.196	3.168	1	30		GGEFRN
N#CC1(c2ccccc2)CC[NH+](Cc2cc(C(=O)[O-])c(=O)n3ccccc23)CC1	ZINC000043204914	205082441	/nfs/dbraw/zinc/08/24/41/205082441.db2.gz	FIZKJEAQFWGPCP-UHFFFAOYSA-N	0	0	387.439	3.055	1	30		GGEFRN
CCCCCCCCS(=O)(=O)ON1C(=O)C[C@@H](Cc2ccccc2)C1=O	ZINC000044118222	205084757	/nfs/dbraw/zinc/08/47/57/205084757.db2.gz	QJNWDEWPOBHONP-QGZVFWFLSA-N	0	0	381.494	3.226	1	30		GGEFRN
CCCCCC/C=C1/C[C@](CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)OC1=O	ZINC000044418110	205085015	/nfs/dbraw/zinc/08/50/15/205085015.db2.gz	AVBAOMTURCBMEG-YYFKYVOKSA-N	0	0	391.420	3.326	1	30		GGEFRN
N#Cc1cccc(-c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c1	ZINC000045284003	205093883	/nfs/dbraw/zinc/09/38/83/205093883.db2.gz	XXZJDUFIPPKMMC-SFHVURJKSA-N	0	0	376.372	3.308	1	30		GGEFRN
CC(C)OC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2cc(C#N)[nH]c21	ZINC000045245667	205094005	/nfs/dbraw/zinc/09/40/05/205094005.db2.gz	QPDQBBDQBXYDFG-KRWDZBQOSA-N	0	0	397.450	3.494	1	30		GGEFRN
COc1ccc(OC)c(N[C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1	ZINC000045315087	205094299	/nfs/dbraw/zinc/09/42/99/205094299.db2.gz	GLAGCVLUFNSSLD-NRFANRHFSA-N	0	0	379.412	3.470	1	30		GGEFRN
CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(OC)ccc2[nH]1)C(C)C	ZINC000045484607	205097563	/nfs/dbraw/zinc/09/75/63/205097563.db2.gz	ZBABTKUZXKCXRY-ACJLOTCBSA-N	0	0	390.484	3.087	1	30		GGEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2C(=O)c3ccc(Cl)cc3C2=O)[C@@H]1O	ZINC000040949369	205075073	/nfs/dbraw/zinc/07/50/73/205075073.db2.gz	PXYGSKWAABMPHW-SJORKVTESA-N	0	0	382.803	3.081	1	30		GGEFRN
CCNc1cccc([N-]S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1	ZINC000040949509	205075534	/nfs/dbraw/zinc/07/55/34/205075534.db2.gz	HVYFTVFIEUKSKZ-UHFFFAOYSA-N	0	0	378.457	3.275	1	30		GGEFRN
CCCCCCCC(=O)NCCN1CCC(n2c3ccccc3[nH]c2=O)CC1	ZINC000058569274	205176288	/nfs/dbraw/zinc/17/62/88/205176288.db2.gz	NZIDKBFZBCJNNI-UHFFFAOYSA-N	0	0	386.540	3.443	1	30		GGEFRN
C=C1C[C@H]2O[C@@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@@H]4[C@@H](C)CO[C@@]3(C)CCC1=O	ZINC000058566685	205177159	/nfs/dbraw/zinc/17/71/59/205177159.db2.gz	RPKHAXXJGNCVSE-DDPWGDNVSA-N	0	0	376.493	3.308	1	30		GGEFRN
Oc1ccc([C@@H]2C/C(=N\NC(=S)N3CCCC3)c3ccc(O)cc3O2)cc1	ZINC000058487544	205177276	/nfs/dbraw/zinc/17/72/76/205177276.db2.gz	DEBGOOACXVESOW-KOXKPCSVSA-N	0	0	383.473	3.296	1	30		GGEFRN
CCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1	ZINC000064446565	205190536	/nfs/dbraw/zinc/19/05/36/205190536.db2.gz	HQRHAJLPTASLQZ-UHFFFAOYSA-N	0	0	393.557	3.480	1	30		GGEFRN
C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O	ZINC000068266898	205272779	/nfs/dbraw/zinc/27/27/79/205272779.db2.gz	HRELUEGGLLSMRX-GOSISDBHSA-N	0	0	381.881	3.248	1	30		GGEFRN
CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@@]431)C2=O	ZINC000071294458	205280981	/nfs/dbraw/zinc/28/09/81/205280981.db2.gz	XCRBRZWMQVMPIY-OJVGWFQVSA-N	0	0	396.439	3.461	1	30	biogenic,in-vitro	GGEFRN
C[C@]1([C@@H](O)c2ccc(F)cc2)NC(=S)N(c2ccc(C#N)c(Cl)c2)C1=O	ZINC000072177574	205316968	/nfs/dbraw/zinc/31/69/68/205316968.db2.gz	RSINQGXSQGCKCI-MAUKXSAKSA-N	0	0	389.839	3.064	1	30		GGEFRN
C[C@@H]1CC[C@H](C)N1/C(=N\O)c1cccnc1Oc1ccc(-n2cncn2)cc1	ZINC000072183722	205317116	/nfs/dbraw/zinc/31/71/16/205317116.db2.gz	RHOOOFDCTYFPPD-KHKJWKNRSA-N	0	0	378.436	3.463	1	30		GGEFRN
CC(C)=CC[C@@H](OC[C@H](C)OC(C)=O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000072182912	205317840	/nfs/dbraw/zinc/31/78/40/205317840.db2.gz	VDOGPGCFWWHLQS-KPZWWZAWSA-N	0	0	388.416	3.096	1	30		GGEFRN
COc1cc(/C=C/C(=O)/C=C/c2nc3cc([N+](=O)[O-])ccc3n2C)ccc1O	ZINC000073163277	205354692	/nfs/dbraw/zinc/35/46/92/205354692.db2.gz	CSSLXUXZXFXZHN-HCUSPQTFSA-N	0	0	379.372	3.491	1	30		GGEFRN
CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CCCC(=O)NO)CC2)cc1	ZINC000073129892	205355818	/nfs/dbraw/zinc/35/58/18/205355818.db2.gz	SHANCBKSPMUJDL-UHFFFAOYSA-N	0	0	382.526	3.061	1	30		GGEFRN
C/C(=N\NC(=S)Nc1ccccc1I)c1ccccn1	ZINC000084653570	205397385	/nfs/dbraw/zinc/39/73/85/205397385.db2.gz	JJPHEFXBDVUGNK-VCHYOVAHSA-N	0	0	396.257	3.397	1	30		GGEFRN
C[C@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1	ZINC000095556859	205497573	/nfs/dbraw/zinc/49/75/73/205497573.db2.gz	DPGSGMKMVPXXPU-FVQBIDKESA-N	0	0	396.466	3.026	1	30		GGEFRN
COc1ccc(-c2cc3ccc(OC)c(OC)c3c(=O)n2CCC=O)cc1OC	ZINC000103278294	205644445	/nfs/dbraw/zinc/64/44/45/205644445.db2.gz	LMPJUOWBTOIUOT-UHFFFAOYSA-N	0	0	397.427	3.292	1	30		GGEFRN
N#CC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1	ZINC000101693238	205623985	/nfs/dbraw/zinc/62/39/85/205623985.db2.gz	SWUYRFGFZDOBPZ-GASCZTMLSA-N	0	0	377.448	3.285	1	30		GGEFRN
C#Cc1cn([C@H](C)C2CC2)c(=O)c(Nc2ccc(OC)nc2C(F)(F)F)n1	ZINC000043072601	206195034	/nfs/dbraw/zinc/19/50/34/206195034.db2.gz	FFUTZEOOGWFPMZ-SNVBAGLBSA-N	0	0	378.354	3.362	1	30		GGEFRN
C=C1[C@H](O)C[C@H]2[C@@](C)(COC(C)=O)CC(=O)C[C@]2(C)[C@H]1CC/C(C)=C\CO	ZINC000039179652	206192918	/nfs/dbraw/zinc/19/29/18/206192918.db2.gz	AHIPHYZNSMHQBT-ITOMHQBLSA-N	0	0	378.509	3.197	1	30		GGEFRN
C=C1C[C@H]2O[C@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@H]4[C@@H](C)CO[C@@]3(C)CC[C@@H]1O	ZINC000040392653	206194042	/nfs/dbraw/zinc/19/40/42/206194042.db2.gz	YRPPVUYTLWMKBK-UZZJMUIASA-N	0	0	378.509	3.100	1	30		GGEFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1cccc(-c3ccc(F)cc3)c1)C2	ZINC000072124538	206208665	/nfs/dbraw/zinc/20/86/65/206208665.db2.gz	YFPQGKXMFHQXOH-IBGZPJMESA-N	0	0	393.374	3.427	1	30		GGEFRN
C=C1C[C@H]2O[C@@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@@H]4[C@@H](C)CO[C@@]3(C)CC[C@H]1O	ZINC000058536552	206210996	/nfs/dbraw/zinc/21/09/96/206210996.db2.gz	YRPPVUYTLWMKBK-WGBUYDCDSA-N	0	0	378.509	3.100	1	30		GGEFRN
C=C(C)[C@H]1CC/C(C)=C/CC[C@](C)(O)[C@H](O)CC/C(COC(C)=O)=C/[C@@H]1O	ZINC000095596050	206217993	/nfs/dbraw/zinc/21/79/93/206217993.db2.gz	HNEXRHIGEGXOGT-WSSYEJODSA-N	0	0	380.525	3.442	1	30		GGEFRN
C[C@@](O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1	ZINC000095920531	206219700	/nfs/dbraw/zinc/21/97/00/206219700.db2.gz	OKFYOOFXVBCIIP-LJQANCHMSA-N	0	0	397.891	3.122	1	30	in-vitro	GGEFRN
C=CC[C@@H]1C=C[C@@H](O/N=C(/C)CCN2CCCc3nc(C)c(C)cc32)[C@@H](CO)O1	ZINC000169341077	136197118	/nfs/dbraw/zinc/19/71/18/136197118.db2.gz	ZNDLMMWGIFFBCM-MWHRADGFSA-N	0	0	399.535	3.494	1	30		GGEFRN
COc1cc(O)c2c(c1Cl)C[C@@H](O)/C=C/CC[C@H]1O[C@@H]1C[C@@H](C)OC2=O	ZINC000043020317	221947070	/nfs/dbraw/zinc/94/70/70/221947070.db2.gz	YXIXMWJMLDYKJG-OWLNNGPXSA-N	0	0	382.840	3.010	1	30		GGEFRN
CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]2c1ccco1	ZINC000066124361	222137336	/nfs/dbraw/zinc/13/73/36/222137336.db2.gz	PQUKXIUPQZYEJG-MOPGFXCFSA-N	0	0	379.412	3.362	1	30		GGEFRN
O=C(CCCCC[C@@H]1OCCCCCCOc2ccccc2NC1=O)NO	ZINC000066251114	222139585	/nfs/dbraw/zinc/13/95/85/222139585.db2.gz	WCTLKUHJSQSAOJ-SFHVURJKSA-N	0	0	378.469	3.419	1	30		GGEFRN
CC(C)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2C[C@H](C)O)cc1	ZINC000071297131	222179828	/nfs/dbraw/zinc/17/98/28/222179828.db2.gz	VDUXYEAIYRCQAF-IFXJQAMLSA-N	0	0	380.444	3.164	1	30		GGEFRN
C=CCN1c2ccccc2[C@]2(C1=O)C1=C(C(=O)c3ccccc3C1=O)[C@H]1CCCN12	ZINC000073295713	222269636	/nfs/dbraw/zinc/26/96/36/222269636.db2.gz	FQNGOFGOKADRKP-KBMIEXCESA-N	0	0	396.446	3.268	1	30		GGEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@@](C)([C@H](O)CC=C(C)C)[C@H](C)O3	ZINC000006067116	560204863	/nfs/dbraw/zinc/20/48/63/560204863.db2.gz	HVPDKSONVUABMQ-ZNVLZIIHSA-N	0	0	386.444	3.447	1	30	in-vitro	GGEFRN
C=C1COC(=O)[C@@]12C[C@@]1(C)[C@@H]([C@@H]2OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)CC[C@H]1C	ZINC000014407346	571704247	/nfs/dbraw/zinc/70/42/47/571704247.db2.gz	RLFYIIYBXGSPOM-ALKMWWJCSA-N	0	0	392.492	3.432	1	30	endogenous,in-man	GGEFRN
CON=Cc1c(N)ncnc1Nc1ccc2[nH]c(Cc3cccc(F)c3)nc2c1	ZINC000029044440	581096194	/nfs/dbraw/zinc/09/61/94/581096194.db2.gz	DFXACJCBWLFSNJ-KIBLKLHPSA-N	0	0	391.410	3.389	1	30		GGEFRN
O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2cccs2)cc1	ZINC000040935838	581102055	/nfs/dbraw/zinc/10/20/55/581102055.db2.gz	HBEDNENASUYMPO-LJQANCHMSA-N	0	0	393.468	3.437	1	30	in-vitro	GGEFRN
O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccccc2)cc1	ZINC000040414064	581102074	/nfs/dbraw/zinc/10/20/74/581102074.db2.gz	CKLZDMBNAUWUEQ-OAQYLSRUSA-N	0	0	387.439	3.376	1	30		GGEFRN
C=C[C@@](C)(O)[C@H](C[C@H]1[C@](C)(O)C(=O)C[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O	ZINC000085643612	291124661	/nfs/dbraw/zinc/12/46/61/291124661.db2.gz	OBNAQLNMMYXKOK-WSRFSEFUSA-N	0	0	380.525	3.418	1	30	biogenic,in-vitro	GGEFRN
COc1cc(OC)c(C(=O)C(OC(=O)C=C(C)C)=C(C)C)c2oc(=O)ccc12	ZINC000015257276	291124200	/nfs/dbraw/zinc/12/42/00/291124200.db2.gz	DHOIEDGWWICFBO-FQEVSTJZSA-N	0	0	386.400	3.447	1	30	biogenic,in-vitro	GGEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@@H](C)C[C@]1(OC)C=C(C)[C@@H]2O1	ZINC000257438956	291124206	/nfs/dbraw/zinc/12/42/06/291124206.db2.gz	HSUUFYRWOHLUQZ-OENCOEICSA-N	0	0	376.449	3.080	1	30	biogenic	GGEFRN
N#Cc1cnn(/C(=N/C2CCCC2)C(=O)c2ccc(Br)cc2)c1N	ZINC000299829767	541109060	/nfs/dbraw/zinc/10/90/60/541109060.db2.gz	LEBBALKAGDJISP-OQKWZONESA-N	0	0	386.253	3.172	1	30		GGEFRN
C#CCN(CC#C)c1ccc2c(c1)C(=O)N1CCc3c4ccccc4[nH]c3[C@H]1N2C	ZINC000095555851	209124492	/nfs/dbraw/zinc/12/44/92/209124492.db2.gz	GYWASKSYPPTCSH-DEOSSOPVSA-N	0	0	394.478	3.388	1	30		GGEFRN
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(C#N)cn2)CC1	ZINC000062241937	209122121	/nfs/dbraw/zinc/12/21/21/209122121.db2.gz	JSGWRVWXKJDFER-UHFFFAOYSA-N	0	0	381.867	3.167	1	30		GGEFRN
C=C1CC[C@H](C(C)C)[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@@H](O)CC[C@@]3(C)OC(C)=O)[C@@H]12	ZINC000049112877	209109577	/nfs/dbraw/zinc/10/95/77/209109577.db2.gz	MISONEVIRFNWCQ-UTEQDJHMSA-N	0	0	380.525	3.226	1	30		GGEFRN
C=C1/C=C(\C)[C@H](CC)CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1	ZINC000066252683	206225296	/nfs/dbraw/zinc/22/52/96/206225296.db2.gz	LCMZUWGOWDQRBC-WGUQXDEUSA-N	0	0	378.509	3.363	1	30		GGEFRN
C=C1[C@@](C)([C@@H]2CCCS2)[C@H]2C(C)=C[C@]1(C)n1c(=O)n(-c3ccccc3)c(=O)n12	ZINC000005964510	206229149	/nfs/dbraw/zinc/22/91/49/206229149.db2.gz	TXTMIJWSWZUDTG-UDKICSLYSA-N	0	0	395.528	3.489	1	30		GGEFRN
O=C(O[C@@H]1C#CCSCC#C/C=C\1)c1ccc2c(c1)C(=O)c1ccccc1C2=O	ZINC000006004661	206228753	/nfs/dbraw/zinc/22/87/53/206228753.db2.gz	HPDKUMPHBWGGBY-WLHRWRHDSA-N	0	0	398.439	3.297	1	30		GGEFRN
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](OC(C)=O)[C@@]1(C)CC[C@H](O1)C(=C)CCC[C@@H](C)[C@@H]2O	ZINC000005836974	206229373	/nfs/dbraw/zinc/22/93/73/206229373.db2.gz	VZRGSEITNXYROX-GRLGMJMGSA-N	0	0	392.492	3.081	1	30		GGEFRN
C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C/[C@@H](C)C1	ZINC000029232969	206254683	/nfs/dbraw/zinc/25/46/83/206254683.db2.gz	CGUZQJIBCFQKJK-HXDVSDDLSA-N	0	0	384.900	3.292	1	30		GGEFRN
Nc1nc(C#C[C@H](O)c2csc3ccccc32)cn2nc(-c3ccco3)nc12	ZINC000028356036	206254688	/nfs/dbraw/zinc/25/46/88/206254688.db2.gz	JQHMGMXEOHYYOA-HNNXBMFYSA-N	0	0	387.424	3.266	1	30		GGEFRN
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)NO)cc3)o2)SC1=S	ZINC000028710840	206255203	/nfs/dbraw/zinc/25/52/03/206255203.db2.gz	JEMOFKHXRLPBKD-GDNBJRDFSA-N	0	0	386.454	3.453	1	30		GGEFRN
Nc1nc(C#CCOc2ccc(F)c(Cl)c2)cn2nc(-c3ccco3)nc12	ZINC000034525077	206257136	/nfs/dbraw/zinc/25/71/36/206257136.db2.gz	FXUCHISRXZKSAL-UHFFFAOYSA-N	0	0	383.770	3.190	1	30		GGEFRN
C=C1C[C@@H]2O[C@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@H]4[C@@H](C)CO[C@@]3(C)CC[C@H]1O	ZINC000035086310	206257250	/nfs/dbraw/zinc/25/72/50/206257250.db2.gz	YRPPVUYTLWMKBK-XUQGAWNHSA-N	0	0	378.509	3.100	1	30		GGEFRN
C=CCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCC=C	ZINC000013657548	206247234	/nfs/dbraw/zinc/24/72/34/206247234.db2.gz	GLNDWEJKUGXYMS-UHFFFAOYSA-N	0	0	385.489	3.415	3	30		GGEFRN
CN1C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@H]12	ZINC000026002600	206253743	/nfs/dbraw/zinc/25/37/43/206253743.db2.gz	KBDBECGVTNGPEN-QAGMZRMBSA-N	0	0	385.548	3.133	1	30		GGEFRN
CC[C@H](C)/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1	ZINC000072109671	206280872	/nfs/dbraw/zinc/28/08/72/206280872.db2.gz	HKVYPGSRVJADQC-HCSAQBBQSA-N	0	0	398.455	3.094	1	30	biogenic,in-vitro	GGEFRN
C/C=C(\C)C(=O)O[C@H]1C[C@@]2(C)O[C@H]2[C@@H](OC(C)=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12	ZINC000071404441	206281965	/nfs/dbraw/zinc/28/19/65/206281965.db2.gz	WVPPLOSRTXOZAP-GTRIHBNGSA-N	0	0	394.508	3.161	1	30		GGEFRN
N=NC(Nc1ccc(Cl)cc1)NS(=O)(=O)c1cc2ccccc2s1	ZINC000001656673	206388790	/nfs/dbraw/zinc/38/87/90/206388790.db2.gz	BDJULBXPMRSJFI-UHFFFAOYSA-N	0	0	380.882	3.175	1	30		GGEFRN
N#C[C@H](c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1	ZINC000002342771	206409894	/nfs/dbraw/zinc/40/98/94/206409894.db2.gz	LDZFLUKAAFJUEB-OAHLLOKOSA-N	0	0	384.486	3.330	3	30		GGEFRN
CN1c2ccccc2C(C)(C)/C1=C\C(=O)c1nc(S(C)(=O)=O)ncc1Cl	ZINC000003190848	206461482	/nfs/dbraw/zinc/46/14/82/206461482.db2.gz	SMUCIPZRAXPYHT-OQLLNIDSSA-N	0	0	391.880	3.028	3	30		GGEFRN
N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21	ZINC000004238438	206509434	/nfs/dbraw/zinc/50/94/34/206509434.db2.gz	CKFFCIBFRSPHPE-UHFFFAOYSA-N	0	0	394.394	3.431	1	30		GGEFRN
CCOC(=O)C1[C@@H]2CC[C@H]1CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2	ZINC000005842079	206629222	/nfs/dbraw/zinc/62/92/22/206629222.db2.gz	BWRSURNCUXHFCI-SOSAQKQKSA-N	0	0	376.369	3.270	1	30		GGEFRN
O=C(NO)[C@@H](Cc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2	ZINC000013606207	206983944	/nfs/dbraw/zinc/98/39/44/206983944.db2.gz	MNJDGHLVULNYSC-KRWDZBQOSA-N	0	0	389.407	3.065	1	30		GGEFRN
CCOCN1c2cc(F)ccc2N2CCC(=O)C(C(=O)Nc3ccsc3)=C12	ZINC000013817223	207001074	/nfs/dbraw/zinc/00/10/74/207001074.db2.gz	MQVRBNACIXKHIR-UHFFFAOYSA-N	0	0	387.436	3.331	1	30		GGEFRN
C=CC1=C2C=C(C3CC3)N(C3CC3)C=C2C(=O)[C@](C)(OC(=O)c2ccco2)C1=O	ZINC000013817651	207001395	/nfs/dbraw/zinc/00/13/95/207001395.db2.gz	ZOSBVEBSFZDLHP-HSZRJFAPSA-N	0	0	391.423	3.485	3	30		GGEFRN
C[C@@H]1N=C(c2cc(C#N)ccn2)N[C@]1(c1ccc(F)cc1)c1ccc(F)nc1	ZINC000013919075	207004233	/nfs/dbraw/zinc/00/42/33/207004233.db2.gz	ZBGKXIUDBXMCLF-YEJXKQKISA-N	0	0	375.382	3.309	1	30		GGEFRN
CCCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@]([NH3+])(CO)C(=O)[O-]	ZINC000014243908	207017891	/nfs/dbraw/zinc/01/78/91/207017891.db2.gz	IRBUWHNHRNBYPA-QRPXNZHTSA-N	0	0	387.561	3.130	1	30		GGEFRN
N#Cc1ncc2nc1OCCCCCOc1cc(N)c(Cl)cc1NC(=O)N2	ZINC000014958241	207032447	/nfs/dbraw/zinc/03/24/47/207032447.db2.gz	UCCBARCDWWSAOR-UHFFFAOYSA-N	0	0	388.815	3.169	1	30		GGEFRN
COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C#N)C3)c2cc1OC	ZINC000014956426	207032721	/nfs/dbraw/zinc/03/27/21/207032721.db2.gz	NTEXFXNCMHODER-OAHLLOKOSA-N	0	0	376.416	3.176	1	30		GGEFRN
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1	ZINC000026378178	207313548	/nfs/dbraw/zinc/31/35/48/207313548.db2.gz	SILIZLDVCNOAMI-LLVKDONJSA-N	0	0	392.799	3.176	1	30		GGEFRN
C[C@@](O)(C[S@](=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000028017400	207334643	/nfs/dbraw/zinc/33/46/43/207334643.db2.gz	CGVXZIKBTNOKCZ-XGCWNURASA-N	0	0	396.390	3.074	1	30		GGEFRN
CCOC(=O)/C=C/c1c(C)nc2n(c1=O)[C@H](C)CC/C2=N\Nc1ccccc1	ZINC000028257715	207339193	/nfs/dbraw/zinc/33/91/93/207339193.db2.gz	LZKJZMXHJVQPKE-FTINZKEPSA-N	0	0	380.448	3.299	1	30		GGEFRN
COc1ccc(NC(=O)c2cccc(COc3ccccc3)n2)cc1C(=O)NO	ZINC000028464438	207342586	/nfs/dbraw/zinc/34/25/86/207342586.db2.gz	PDVUDIVBEVJJEB-UHFFFAOYSA-N	0	0	393.399	3.041	1	30		GGEFRN
O=C(Cc1csc(NC(=O)c2cccc(SC(F)(F)F)c2)n1)NO	ZINC000028467667	207343014	/nfs/dbraw/zinc/34/30/14/207343014.db2.gz	YOAHRTSLLYGRSA-UHFFFAOYSA-N	0	0	377.369	3.055	1	30		GGEFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1ccnc2ccccc12	ZINC000028871243	207349039	/nfs/dbraw/zinc/34/90/39/207349039.db2.gz	GFSHICSFPIHSQR-UDWIEESQSA-N	0	0	384.417	3.106	1	30		GGEFRN
CN=C(Nc1ccc(C#N)c(C(F)(F)F)c1)[C@@]1(C)C=C(C(F)(F)F)NN1	ZINC000028821054	207349130	/nfs/dbraw/zinc/34/91/30/207349130.db2.gz	WADHXQUGXSYCSH-CYBMUJFWSA-N	0	0	377.292	3.497	1	30		GGEFRN
N#CCCCn1c2ccccc2nc1Cn1c2ccccc2c(=O)n(C2CC2)c1=O	ZINC000028824474	207349674	/nfs/dbraw/zinc/34/96/74/207349674.db2.gz	KOZSNNUPDRXPEN-UHFFFAOYSA-N	0	0	399.454	3.200	1	30		GGEFRN
C[C@H]1CCCN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)C1	ZINC000028883782	207351484	/nfs/dbraw/zinc/35/14/84/207351484.db2.gz	LRPYIWILECQEBQ-LBPRGKRZSA-N	0	0	394.447	3.321	1	30		GGEFRN
CC(C)(C)c1nc2cc(S(=O)(=O)CCC#N)ccc2n1CC1CCOCC1	ZINC000029046549	207353928	/nfs/dbraw/zinc/35/39/28/207353928.db2.gz	DBDACIKZCRHEIT-UHFFFAOYSA-N	0	0	389.521	3.448	1	30		GGEFRN
COc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCCCN(O)C3=O)cc2)cc1	ZINC000029129903	207355504	/nfs/dbraw/zinc/35/55/04/207355504.db2.gz	ZCLGRPDLXFVIIK-GOSISDBHSA-N	0	0	391.445	3.032	1	30		GGEFRN
COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)CC(C)C)cc1OC1CCCC1	ZINC000029389570	207360987	/nfs/dbraw/zinc/36/09/87/207360987.db2.gz	PYGGWLWYZUEZDS-INIZCTEOSA-N	0	0	399.509	3.101	1	30		GGEFRN
CC[C@@H](C)[C@@H](S)C[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC	ZINC000029549658	207364802	/nfs/dbraw/zinc/36/48/02/207364802.db2.gz	IHTWVOPNLZPQFP-ACOUUOOQSA-N	0	0	394.581	3.302	1	30		GGEFRN
CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@H]2c1ccco1	ZINC000066124359	207878842	/nfs/dbraw/zinc/87/88/42/207878842.db2.gz	PQUKXIUPQZYEJG-OALUTQOASA-N	0	0	379.412	3.362	1	30		GGEFRN
C/C(=N/NC(=S)Nc1ccc(I)cc1)c1ccccn1	ZINC000084653210	208096283	/nfs/dbraw/zinc/09/62/83/208096283.db2.gz	NRNNRLWHLIPYQW-ZDLGFXPLSA-N	0	0	396.257	3.397	1	30		GGEFRN
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3oc4ccccc4c3C2)CC1	ZINC000095552764	208232142	/nfs/dbraw/zinc/23/21/42/208232142.db2.gz	YKCUNHHFUOCOEH-IAGOWNOFSA-N	0	0	391.471	3.296	1	30		GGEFRN
N#CCCN1CCC(n2c(C[C@@H]3CCCO3)nc3cnc4[nH]ccc4c32)CC1	ZINC000095562529	208232278	/nfs/dbraw/zinc/23/22/78/208232278.db2.gz	WKQIRKOOEYBXBJ-INIZCTEOSA-N	0	0	378.480	3.185	1	30		GGEFRN
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H]([NH2+]CC(=O)[O-])C[C@]12C	ZINC000096286222	208301525	/nfs/dbraw/zinc/30/15/25/208301525.db2.gz	YLVGBZUGOFZMTJ-ANGCPZDQSA-N	0	0	387.520	3.376	1	30		GGEFRN
N#CCCNC(=O)CCCn1c2ccccc2c2c1[C@H]1CCCCN1CC2=O	ZINC000096902098	208328608	/nfs/dbraw/zinc/32/86/08/208328608.db2.gz	JHIMOYUXPVLJRG-GOSISDBHSA-N	0	0	378.476	3.175	1	30		GGEFRN
O=C1C(=O)C(Cl)=C2OC[C@@H](n3cc(-c4ccccc4)nn3)c3cccc1c32	ZINC000096934572	208330021	/nfs/dbraw/zinc/33/00/21/208330021.db2.gz	SHUXNSNSUAWQJS-OAHLLOKOSA-N	0	0	377.787	3.238	1	30		GGEFRN
CO[C@@H]1C[C@H](O)C2=C(C[C@H]3[C@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]3(C)O2)C1=O	ZINC000096933290	208330181	/nfs/dbraw/zinc/33/01/81/208330181.db2.gz	PKJMKVUVJHKWBS-TWVDJZNCSA-N	0	0	378.509	3.292	1	30		GGEFRN
CS(=O)(=O)c1ccc(-c2ccc([C@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1	ZINC000096916720	208327726	/nfs/dbraw/zinc/32/77/26/208327726.db2.gz	VDZYHMYWXIXMON-HXUWFJFHSA-N	0	0	382.437	3.236	1	30		GGEFRN
CCn1c2cc(CO)ccc2c(C#N)c1-c1ccc(NS(=O)(=O)CC)cc1	ZINC000096907010	208327851	/nfs/dbraw/zinc/32/78/51/208327851.db2.gz	DNORWOZNEQDUEV-UHFFFAOYSA-N	0	0	383.473	3.454	1	30		GGEFRN
COc1cccc(/N=C2/S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)c1	ZINC000100369526	208376984	/nfs/dbraw/zinc/37/69/84/208376984.db2.gz	LUKHVYWOHOTHHJ-UFIXSJTLSA-N	0	0	387.436	3.424	1	30		GGEFRN
O=C1C[C@@H](Cc2ccccc2)C(=O)N1OS(=O)(=O)c1cccc2ccccc21	ZINC000101224200	208390330	/nfs/dbraw/zinc/39/03/30/208390330.db2.gz	AGDDARIVSOORRX-QGZVFWFLSA-N	0	0	395.436	3.078	1	30		GGEFRN
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/[N-]c2ccc(Br)cc2C1=O	ZINC000101304183	208390594	/nfs/dbraw/zinc/39/05/94/208390594.db2.gz	QNLKGIOUQFRMFN-YPKPFQOOSA-N	0	0	386.161	3.329	1	30		GGEFRN
O=C1Nc2c(cc([N+](=O)[O-])cc2Br)/C1=C1/[N-]c2ccccc2C1=O	ZINC000101304175	208390697	/nfs/dbraw/zinc/39/06/97/208390697.db2.gz	WNIPCLVASGBUHK-OWBHPGMISA-N	0	0	386.161	3.329	1	30		GGEFRN
COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)[N-]2	ZINC000101658833	208396287	/nfs/dbraw/zinc/39/62/87/208396287.db2.gz	IDNCAECPRUAUFO-SQFISAMPSA-N	0	0	388.301	3.464	1	30		GGEFRN
CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@@]2(C)C[C@H]2C[C@H](C)[C@@](O)(CC1)O2	ZINC000103241573	208420748	/nfs/dbraw/zinc/42/07/48/208420748.db2.gz	RVAPVOIDEZXMQO-RAXJWKBNSA-N	0	0	394.508	3.449	1	30		GGEFRN
CC=CC=CC(=O)C1C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@H]2c1ccc(O)c(OC)c1	ZINC000103241587	208421229	/nfs/dbraw/zinc/42/12/29/208421229.db2.gz	GSRGQKYQEBYBAG-NAUUYRRVSA-N	0	0	398.455	3.358	1	30		GGEFRN
CSc1cc([C@H]2C3=C(CCCC3=O)NC3=CCS(=O)(=O)C32)ccc1F	ZINC000103303457	208425216	/nfs/dbraw/zinc/42/52/16/208425216.db2.gz	GGKBSUQGUPSAEK-INIZCTEOSA-N	0	0	379.478	3.272	1	30		GGEFRN
C=C1C[C@H]2O[C@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@@H]4[C@@H](C)CO[C@@]3(C)CC[C@H]1O	ZINC000040866228	209094854	/nfs/dbraw/zinc/09/48/54/209094854.db2.gz	YRPPVUYTLWMKBK-XUMSXVBISA-N	0	0	378.509	3.100	1	30		GGEFRN
CN1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]3CC[C@@](O)(C#CCCCO)[C@@]3(C)CC[C@@H]12	ZINC000040368888	209093123	/nfs/dbraw/zinc/09/31/23/209093123.db2.gz	FPBZYYUMJANNLN-FDTBGVKSSA-N	0	0	387.564	3.357	1	30		GGEFRN
C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C(=O)O[C@@]2(/C=C/[C@H]1OC1(C)C)COC(C)=O	ZINC000040421053	209092355	/nfs/dbraw/zinc/09/23/55/209092355.db2.gz	PTNNKASIHILQBL-DUZLCAMESA-N	0	0	390.476	3.099	1	30		GGEFRN
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@@](C)(/C=C/C=C(\C)CO)[C@@H](C)O3	ZINC000015221978	221334191	/nfs/dbraw/zinc/33/41/91/221334191.db2.gz	KRJVRTQHLJDFAL-KCYHBSIOSA-N	0	0	384.428	3.225	1	30	in-vitro	GGEFRN
C/C(=N\N)[C@H](C[NH+](C)C)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000038807325	221884558	/nfs/dbraw/zinc/88/45/58/221884558.db2.gz	XKEMNIJCNUTONK-UHZFAOEOSA-N	0	0	379.460	3.143	1	30		GGEFRN
N#C[C@@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1	ZINC000095896153	222361398	/nfs/dbraw/zinc/36/13/98/222361398.db2.gz	FUCQZHVZFGOCPU-ZLNRFVROSA-N	0	0	388.442	3.204	1	30		GGEFRN
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccccn3)CC[C@H]2C)c1	ZINC000169307308	222533070	/nfs/dbraw/zinc/53/30/70/222533070.db2.gz	UNUONCSKVQYJDM-MOPGFXCFSA-N	0	0	385.471	3.263	1	30		GGEFRN
C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C\[C@@H](C)C1	ZINC000169367898	222537556	/nfs/dbraw/zinc/53/75/56/222537556.db2.gz	CGUZQJIBCFQKJK-UEEXATQZSA-N	0	0	384.900	3.292	1	30		GGEFRN
N#Cc1c(NC(=O)c2cc(OCC(N)=O)ccc2Cl)sc2c1CCCC2	ZINC000103264051	518196490	/nfs/dbraw/zinc/19/64/90/518196490.db2.gz	PNHBEQABIFIGDV-UHFFFAOYSA-N	0	0	389.864	3.268	1	30		GGEFRN
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccccc1)c1cccs1	ZINC000004965237	518740111	/nfs/dbraw/zinc/74/01/11/518740111.db2.gz	HSJDQRHOXOAPNE-QGZVFWFLSA-N	0	0	398.513	3.286	3	30		GGEFRN
CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccccn1	ZINC000013555499	521529545	/nfs/dbraw/zinc/52/95/45/521529545.db2.gz	LMNSIDFBLDEQGO-LTRAUPRXSA-N	0	0	396.472	3.264	3	30		GGEFRN
CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc(OCC#N)cc3)cn2)CC1	ZINC000084732509	534840563	/nfs/dbraw/zinc/84/05/63/534840563.db2.gz	ZSSWXMJOSBUALT-UHFFFAOYSA-N	0	0	395.463	3.103	1	30		GGEFRN
C=C1COC(=O)[C@@]12C[C@@]1(C)[C@@H]([C@@H]2OC(C)=O)[C@H](OC(=O)[C@H](C)CC)CC[C@H]1C	ZINC000014407343	571704596	/nfs/dbraw/zinc/70/45/96/571704596.db2.gz	RLFYIIYBXGSPOM-QYTSLVDCSA-N	0	0	392.492	3.432	1	30	endogenous,in-man	GGEFRN
COc1ccc(S(=O)(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)NO)cc1	ZINC000003820502	581097685	/nfs/dbraw/zinc/09/76/85/581097685.db2.gz	XGMBTNMILCXDFB-UHFFFAOYSA-N	0	0	381.494	3.426	1	30		GGEFRN
CCCCCCCCCCCCS(=O)(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000036338597	717125374	/nfs/dbraw/zinc/12/53/74/717125374.db2.gz	MTWKPLOOPDPZCJ-SFHVURJKSA-O	0	0	393.614	3.376	1	30		GGEFRN
O=C([O-])[C@@H]1CCC[N@H+](CCON=C2c3ccccc3CCc3ccccc32)C1	ZINC000013863081	210096188	/nfs/dbraw/zinc/09/61/88/210096188.db2.gz	QAHRRKXCHVXIFM-LJQANCHMSA-N	0	0	378.472	3.351	1	30		GGEFRN
CCOCN1c2ccccc2N2CCC(=O)C(C(=O)Nc3ccccc3F)=C12	ZINC000013817189	210091301	/nfs/dbraw/zinc/09/13/01/210091301.db2.gz	UFTGPQLLYCXPIL-UHFFFAOYSA-N	0	0	381.407	3.269	1	30		GGEFRN
CC(=O)c1ccc2c(c1)[C@@H](N=C(NC#N)Nc1ccccc1)[C@H](O)C(C)(C)O2	ZINC000013741489	210088851	/nfs/dbraw/zinc/08/88/51/210088851.db2.gz	YMAVQBVUUHDIJC-MOPGFXCFSA-N	0	0	378.432	3.001	1	30		GGEFRN
Cn1c(=O)ccc2cc(COc3cccc(C4(C=O)CCOCC4)c3)ccc21	ZINC000013733398	210086938	/nfs/dbraw/zinc/08/69/38/210086938.db2.gz	BNEPEJVPVNIVNL-UHFFFAOYSA-N	0	0	377.440	3.365	1	30		GGEFRN
COc1cc(OC)cc(OC2=C(Cl)C(=O)c3c(O)ccc(O)c3C2=O)c1	ZINC000013652346	210076324	/nfs/dbraw/zinc/07/63/24/210076324.db2.gz	AMAWRKUVFOQIEI-UHFFFAOYSA-N	0	0	376.748	3.023	1	30		GGEFRN
C[C@]12C[C@H](CCOS(C)(=O)=O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	ZINC000013605872	210072772	/nfs/dbraw/zinc/07/27/72/210072772.db2.gz	KSTBRFAYWXRXEX-NWSAAYAGSA-N	0	0	394.533	3.202	1	30		GGEFRN
C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000013580979	210069688	/nfs/dbraw/zinc/06/96/88/210069688.db2.gz	PBDLETFMTMGDKP-KRWDZBQOSA-N	0	0	382.313	3.485	1	30		GGEFRN
O=C1CCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2	ZINC000013579999	210069508	/nfs/dbraw/zinc/06/95/08/210069508.db2.gz	QQLZIELEAMKHSY-OAHLLOKOSA-N	0	0	377.213	3.159	1	30		GGEFRN
O=C1OCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2	ZINC000013580066	210068166	/nfs/dbraw/zinc/06/81/66/210068166.db2.gz	FLIJILGCMICRSV-ZDUSSCGKSA-N	0	0	396.237	3.496	1	30		GGEFRN
CO[C@H](CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c32	ZINC000013433014	210061269	/nfs/dbraw/zinc/06/12/69/210061269.db2.gz	RDUYTERZAINXAH-LJQANCHMSA-N	0	0	387.439	3.460	1	30	in-vitro	GGEFRN
C=CC[C@H]1C[C@]2(OC)[C@H](C)[C@@H](c3ccc(O)c(OC)c3)O[C@]2(OC)CC1=O	ZINC000070455312	291124219	/nfs/dbraw/zinc/12/42/19/291124219.db2.gz	OAMMTVKNLCCRSI-JRLJOTDESA-N	0	0	376.449	3.391	1	30	biogenic,in-vitro	GGEFRN
COC(=O)C1(C(=O)OC)CCC[C@@]2(C=O)[C@H]1CC[C@H]1[C@@H](C)c3ccoc3C[C@@H]12	ZINC000059585834	291127377	/nfs/dbraw/zinc/12/73/77/291127377.db2.gz	UICODADYHFQXOT-UTYHWBTFSA-N	0	0	388.460	3.283	1	30	biogenic,in-vitro	GGEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](N=C(NC#N)Nc2cccc(Cl)c2)[C@@H]1O	ZINC000003915560	209457205	/nfs/dbraw/zinc/45/72/05/209457205.db2.gz	SADDEOBQPPLBOL-MSOLQXFVSA-N	0	0	395.850	3.323	1	30		GGEFRN
N#Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl	ZINC000003814713	209453546	/nfs/dbraw/zinc/45/35/46/209453546.db2.gz	RWFQVGQYGYLUOT-UHFFFAOYSA-N	0	0	393.255	3.365	1	30		GGEFRN
CCCCn1c2nc(-c3ccc(C#N)cc3)n(C3CCCC3)c2c(=O)[nH]c1=O	ZINC000002629427	209372368	/nfs/dbraw/zinc/37/23/68/209372368.db2.gz	UXDXQXWYDLKKNC-UHFFFAOYSA-N	0	0	377.448	3.340	3	30		GGEFRN
CC1(C)CCOc2ccc(C(=O)Oc3ccc(/C=N/NC(N)=S)cc3)cc21	ZINC000001483344	209330902	/nfs/dbraw/zinc/33/09/02/209330902.db2.gz	SMLQDCCTDXVYIJ-WSDLNYQXSA-N	0	0	383.473	3.133	1	30		GGEFRN
CN(O)C(=O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1	ZINC000000840204	209270756	/nfs/dbraw/zinc/27/07/56/209270756.db2.gz	GDBIGAAPRSURQX-UHFFFAOYSA-N	0	0	389.407	3.285	1	30		GGEFRN
CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O	ZINC000000589682	209250361	/nfs/dbraw/zinc/25/03/61/209250361.db2.gz	QBMZGDNAUXCNJO-UHFFFAOYSA-N	0	0	377.849	3.234	1	30		GGEFRN
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)C(=C)CC/C=C(\C)[C@@H]2OC(C)=O	ZINC000084641338	209235377	/nfs/dbraw/zinc/23/53/77/209235377.db2.gz	CVGWYDBQFQBYKB-PUSMEUJESA-N	0	0	390.476	3.001	1	30		GGEFRN
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccncc3)CC[C@H]2C)c1	ZINC000169307313	209185990	/nfs/dbraw/zinc/18/59/90/209185990.db2.gz	UOMFWRLXBWVSGH-QUCCMNQESA-N	0	0	385.471	3.263	1	30		GGEFRN
C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc(C)cc2)cc1OC	ZINC000029126747	209180389	/nfs/dbraw/zinc/18/03/89/209180389.db2.gz	CIZNOOOBPLQBCG-HSZRJFAPSA-N	0	0	391.467	3.065	1	30		GGEFRN
C=C1C[C@@H]2O[C@@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@@H]4[C@@H](C)CO[C@@]3(C)CC[C@@H]1O	ZINC000195192135	212076787	/nfs/dbraw/zinc/07/67/87/212076787.db2.gz	YRPPVUYTLWMKBK-AATFAMGQSA-N	0	0	378.509	3.100	1	30		GGEFRN
COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)c(F)c1F	ZINC000096927971	212075668	/nfs/dbraw/zinc/07/56/68/212075668.db2.gz	NJWCAZRJXFXAHH-MRXNPFEDSA-N	0	0	385.410	3.218	1	30		GGEFRN
CC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N(C)C2=O)ccc1F	ZINC000064512189	212074046	/nfs/dbraw/zinc/07/40/46/212074046.db2.gz	NDAQOTDOXUWRAJ-HXUWFJFHSA-N	0	0	387.361	3.038	1	30		GGEFRN
C#CCN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O	ZINC000061944700	212065045	/nfs/dbraw/zinc/06/50/45/212065045.db2.gz	GLIQSQURZJKDFU-UHFFFAOYSA-N	0	0	378.247	3.379	3	30		GGEFRN
COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CCCO)cc1	ZINC000061969016	212064996	/nfs/dbraw/zinc/06/49/96/212064996.db2.gz	YONQZKJGIIEZIF-UHFFFAOYSA-N	0	0	380.396	3.220	3	30		GGEFRN
C#CCNc1ncnc2sc3c(ncn(-c4ccc5scnc5c4)c3=O)c21	ZINC000071295586	212057623	/nfs/dbraw/zinc/05/76/23/212057623.db2.gz	CKBJXWGBCBLAAX-UHFFFAOYSA-N	0	0	390.453	3.045	1	30		GGEFRN
Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cc2ccccc2o1	ZINC000028646599	209179723	/nfs/dbraw/zinc/17/97/23/209179723.db2.gz	KLLNLSPMXXNKJB-UHFFFAOYSA-N	0	0	397.438	3.103	1	30		GGEFRN
C#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@H]2[C@@H]1c1ccccc1	ZINC000029308186	209179377	/nfs/dbraw/zinc/17/93/77/209179377.db2.gz	XXTJSCZDJAZXOP-XHJSXGDGSA-N	0	0	376.481	3.161	1	30		GGEFRN
C=C1C[C@H]2O[C@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@H]4[C@@H](C)CO[C@@]3(C)CC[C@H]1O	ZINC000040866230	212042972	/nfs/dbraw/zinc/04/29/72/212042972.db2.gz	YRPPVUYTLWMKBK-INJMPRLESA-N	0	0	378.509	3.100	1	30		GGEFRN
CC#C[C@H]1C[C@@H]2c3c[nH]nc3C[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000045260659	212042401	/nfs/dbraw/zinc/04/24/01/212042401.db2.gz	IWPLJEVPDSNRHR-UVBSCNOISA-N	0	0	375.881	3.153	1	30		GGEFRN
CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)Nc3cccc4ccccc43)[C@@H]21	ZINC000029062495	209179243	/nfs/dbraw/zinc/17/92/43/209179243.db2.gz	NNWHNJLTGPYXGK-XQSDAZGWSA-N	0	0	398.418	3.097	1	30		GGEFRN
C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	ZINC000027554857	209178919	/nfs/dbraw/zinc/17/89/19/209178919.db2.gz	ZKZMDXUDDJYAIB-VTNJRNCZSA-N	0	0	378.509	3.434	1	30		GGEFRN
C=CCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1	ZINC000013864528	209166560	/nfs/dbraw/zinc/16/65/60/209166560.db2.gz	HEXQQYAWGOWNGP-UHFFFAOYSA-N	0	0	397.500	3.179	1	30		GGEFRN
C=CCNC(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3	ZINC000013817616	209166269	/nfs/dbraw/zinc/16/62/69/209166269.db2.gz	GNWUGUKBYCPDJD-INIZCTEOSA-N	0	0	393.487	3.376	1	30		GGEFRN
C=C1CCN([C@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)c2ccc(F)cc21	ZINC000013661132	209165236	/nfs/dbraw/zinc/16/52/36/209165236.db2.gz	XSXHOOKLMNJVEH-GOSISDBHSA-N	0	0	389.448	3.018	3	30		GGEFRN
C=CCOC(=O)Cn1c(C)c(C(=O)OC(C)(C)C)c(C)c1C(=O)OCCC	ZINC000013533563	209165148	/nfs/dbraw/zinc/16/51/48/209165148.db2.gz	ZXKWEFBXNBNDSP-UHFFFAOYSA-N	0	0	379.453	3.356	1	30		GGEFRN
C=C1CCN([C@@H](Cc2ccccc2)C(=O)OC)S(=O)(=O)c2ccc(F)cc21	ZINC000013661134	209164962	/nfs/dbraw/zinc/16/49/62/209164962.db2.gz	XSXHOOKLMNJVEH-SFHVURJKSA-N	0	0	389.448	3.018	3	30		GGEFRN
C#CCOc1cc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)ccc1OC	ZINC000101895544	209139924	/nfs/dbraw/zinc/13/99/24/209139924.db2.gz	RMXLOZBISNPHAP-FQEVSTJZSA-N	0	0	391.379	3.454	1	30		GGEFRN
Cc1ccc(-n2nc3c4cc(C#Cc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1	ZINC000066252337	209135844	/nfs/dbraw/zinc/13/58/44/209135844.db2.gz	JDXCNHIVLGCFGU-UHFFFAOYSA-N	0	0	392.418	3.447	1	30		GGEFRN
C#C/C=C(\c1ccc(F)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1	ZINC000003826600	209137529	/nfs/dbraw/zinc/13/75/29/209137529.db2.gz	WSBFJHNIOJCZRM-YAXRCOADSA-N	0	0	383.448	3.409	1	30		GGEFRN
CNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OC/C=C/CO2	ZINC000169363608	211638163	/nfs/dbraw/zinc/63/81/63/211638163.db2.gz	NKNMSTDMAMXLJV-NSCUHMNNSA-N	0	0	386.799	3.015	1	30		GGEFRN
CCNC(=O)Nc1nc2cc(-c3cncc(C#N)c3)c(=O)n(C(C)C)c2s1	ZINC000103264830	211426252	/nfs/dbraw/zinc/42/62/52/211426252.db2.gz	LGFKSIAROJRJDY-UHFFFAOYSA-N	0	0	382.449	3.114	1	30		GGEFRN
CCn1cnc2c1nc(N[C@H]1CC[C@H](O)CC1)nc2Nc1cccc(C#N)c1	ZINC000100821258	211392671	/nfs/dbraw/zinc/39/26/71/211392671.db2.gz	YREVWYJUWQLUFX-FZNQNYSPSA-N	0	0	377.452	3.177	1	30		GGEFRN
O=C(C=C1NC[C@@H]2c3ccccc3CCN2C1=O)c1cccc(Br)c1	ZINC000096934335	211353576	/nfs/dbraw/zinc/35/35/76/211353576.db2.gz	UCPNJHZTNWVFFK-UWKDKTGGSA-N	0	0	397.272	3.245	1	30		GGEFRN
CCc1nc2cc(Cl)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1	ZINC000096934299	211353631	/nfs/dbraw/zinc/35/36/31/211353631.db2.gz	DRLAOVNZDDOIAG-CMDGGOBGSA-N	0	0	397.862	3.374	1	30		GGEFRN
O=C1C=C[C@]2(C=C1Cl)OC[C@@H](c1ccc(I)cc1)O2	ZINC000096916805	211350901	/nfs/dbraw/zinc/35/09/01/211350901.db2.gz	IXNMJGORXMJZOQ-KBPBESRZSA-N	0	0	388.588	3.337	1	30		GGEFRN
CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5ccc(F)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O	ZINC000096906634	211350590	/nfs/dbraw/zinc/35/05/90/211350590.db2.gz	KKYIJKMXAPOAQO-MBKCZMESSA-N	0	0	381.403	3.486	1	30		GGEFRN
CC(C)[C@@H](C(=O)OC(C)(C)C)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	ZINC000096892366	211349525	/nfs/dbraw/zinc/34/95/25/211349525.db2.gz	IJRNJILITQTTQC-GBESFXJTSA-N	0	0	388.508	3.429	1	30		GGEFRN
CC(C)[C@@H](C(=O)OC(C)(C)C)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000096892365	211349020	/nfs/dbraw/zinc/34/90/20/211349020.db2.gz	IJRNJILITQTTQC-OTWHNJEPSA-N	0	0	388.508	3.429	1	30		GGEFRN
COc1cccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1	ZINC000095599425	211282943	/nfs/dbraw/zinc/28/29/43/211282943.db2.gz	GFCHHJHQHLJENX-YTFSRNRJSA-N	0	0	399.450	3.250	1	30		GGEFRN
Cc1cc(C=C2NC(C)=C(C(N)=O)C2=O)c(C)n1-c1ccccc1C(F)(F)F	ZINC000095588142	211280782	/nfs/dbraw/zinc/28/07/82/211280782.db2.gz	ALTNOIYUSCNHRB-OQLLNIDSSA-N	0	0	389.377	3.385	1	30		GGEFRN
O=C(CC12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2)NO	ZINC000095591332	211280189	/nfs/dbraw/zinc/28/01/89/211280189.db2.gz	FKKNUDQXXSMJHE-CCHVVGMOSA-N	0	0	375.381	3.237	1	30		GGEFRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000095543855	211277293	/nfs/dbraw/zinc/27/72/93/211277293.db2.gz	XFJRIMVZWXYRHY-AZZGVMCLSA-N	0	0	385.416	3.413	1	30		GGEFRN
N#CCCN1CCC(n2c(C[C@H]3CCCO3)nc3cnc4[nH]ccc4c32)CC1	ZINC000095562530	211277029	/nfs/dbraw/zinc/27/70/29/211277029.db2.gz	WKQIRKOOEYBXBJ-MRXNPFEDSA-N	0	0	378.480	3.185	1	30		GGEFRN
COC1(OC)c2ccccc2C(=O)N(CCCCCC(=O)NO)c2ccccc21	ZINC000084710214	211174494	/nfs/dbraw/zinc/17/44/94/211174494.db2.gz	WSXRRQCJYOSHMG-UHFFFAOYSA-N	0	0	398.459	3.207	1	30		GGEFRN
CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1	ZINC000084710729	211174309	/nfs/dbraw/zinc/17/43/09/211174309.db2.gz	LEBFBYRNCKITGV-UHFFFAOYSA-N	0	0	385.431	3.102	1	30		GGEFRN
C/C(=N\NC(=S)Nc1ccc(I)cc1)c1ccccn1	ZINC000084653209	211173222	/nfs/dbraw/zinc/17/32/22/211173222.db2.gz	NRNNRLWHLIPYQW-VCHYOVAHSA-N	0	0	396.257	3.397	1	30		GGEFRN
CCCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CCC(=O)OC)C(=O)OC	ZINC000084614470	211170117	/nfs/dbraw/zinc/17/01/17/211170117.db2.gz	QBZTYOLLKGGCEG-UZLBHIALSA-N	0	0	388.501	3.164	1	30		GGEFRN
CC(C)CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1	ZINC000073195691	211125845	/nfs/dbraw/zinc/12/58/45/211125845.db2.gz	NNUQGANTDABHBL-GOSISDBHSA-N	0	0	378.494	3.017	1	30		GGEFRN
O=C1c2ccccc2C(=O)C(Sc2ncccn2)=C1Sc1ncccn1	ZINC000073138796	211124977	/nfs/dbraw/zinc/12/49/77/211124977.db2.gz	SIAZHYJHLDJXPK-UHFFFAOYSA-N	0	0	378.438	3.442	1	30		GGEFRN
CCCCCC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O	ZINC000073129524	211123837	/nfs/dbraw/zinc/12/38/37/211123837.db2.gz	ZPDVFQAFZHMWJF-QFIPXVFZSA-N	0	0	391.471	3.092	1	30		GGEFRN
CC(C)(C)NC(=O)N=S(=O)([O-])c1c[nH+]ccc1N[C@H]1CCc2ccccc21	ZINC000071318547	211045716	/nfs/dbraw/zinc/04/57/16/211045716.db2.gz	GHEZILJZCGFHBE-HNNXBMFYSA-N	0	0	388.493	3.172	1	30		GGEFRN
CC(C)(C)NC(=O)N=S(=O)([O-])c1c[nH+]ccc1N[C@@H]1CCc2ccccc21	ZINC000071318546	211045045	/nfs/dbraw/zinc/04/50/45/211045045.db2.gz	GHEZILJZCGFHBE-OAHLLOKOSA-N	0	0	388.493	3.172	1	30		GGEFRN
Cc1[nH]c2ccccc2c1C(=O)c1nn(-c2ccccc2)nc1NC(=O)CC#N	ZINC000071316495	211045120	/nfs/dbraw/zinc/04/51/20/211045120.db2.gz	HBIPBTDYBOTCKH-UHFFFAOYSA-N	0	0	384.399	3.140	1	30		GGEFRN
CC(C)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2C[C@H](C)O)cc1	ZINC000071297132	211043961	/nfs/dbraw/zinc/04/39/61/211043961.db2.gz	VDUXYEAIYRCQAF-LIRRHRJNSA-N	0	0	380.444	3.164	1	30		GGEFRN
CN/N=C(\C)[C@@H](C[NH+](C)C)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000038807276	210757859	/nfs/dbraw/zinc/75/78/59/210757859.db2.gz	YCBFGMOJGGMQJD-KUOAAUPISA-N	0	0	393.487	3.404	1	30		GGEFRN
CCCCCCCCNC(=O)Sc1ccccc1C(=O)NCCC(N)=O	ZINC000038155277	210753049	/nfs/dbraw/zinc/75/30/49/210753049.db2.gz	XISJJISMOBKXNI-UHFFFAOYSA-N	0	0	379.526	3.454	1	30		GGEFRN
CC1CCN(c2cc(N3CCOCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1	ZINC000029039433	210540185	/nfs/dbraw/zinc/54/01/85/210540185.db2.gz	FAGARJGZRYAALA-UHFFFAOYSA-N	0	0	394.475	3.476	1	30		GGEFRN
CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NC2CCCC2)cc1	ZINC000028883832	210537123	/nfs/dbraw/zinc/53/71/23/210537123.db2.gz	YOTNKSNGBVAWOM-UHFFFAOYSA-N	0	0	380.420	3.440	1	30		GGEFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncc2ccccc12	ZINC000028871288	210536348	/nfs/dbraw/zinc/53/63/48/210536348.db2.gz	WIIIUNYKSWAJNS-UDWIEESQSA-N	0	0	384.417	3.106	1	30		GGEFRN
Cc1ccc(C(=O)N=C(N)N(C)c2cccc(I)c2)cc1	ZINC000026935157	210507859	/nfs/dbraw/zinc/50/78/59/210507859.db2.gz	DVWAJWNPFHIYRL-UHFFFAOYSA-N	0	0	393.228	3.191	1	30		GGEFRN
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N(C)[C@H](C=O)Cc1ccccc1	ZINC000026397466	210496610	/nfs/dbraw/zinc/49/66/10/210496610.db2.gz	MTYVRVLHDHKHKY-LEWJYISDSA-N	0	0	396.487	3.206	1	30		GGEFRN
COc1ccc(/C=C/C(=O)/C=C/c2nc3cc([N+](=O)[O-])ccc3n2C)cc1O	ZINC000073222931	222268845	/nfs/dbraw/zinc/26/88/45/222268845.db2.gz	JUTUBZZUWZACSG-HCUSPQTFSA-N	0	0	379.372	3.491	1	30		GGEFRN
CCOC(=O)[C@@]1(C)C(=NNc2cccc(Cl)c2)C(=O)C(=O)N1c1ccccc1	ZINC000102880759	521178257	/nfs/dbraw/zinc/17/82/57/521178257.db2.gz	QPHUIARYXQDTIZ-YYTOJMEDSA-N	0	0	399.834	3.046	3	30		GGEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@](C)(CC/C=C(\C)CO)[C@@H](C)O3	ZINC000006031776	560204540	/nfs/dbraw/zinc/20/45/40/560204540.db2.gz	CHECMYQEPPEBEW-AAPAKBRKSA-N	0	0	386.444	3.449	1	30	in-vitro	GGEFRN
C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	ZINC000143167992	565199980	/nfs/dbraw/zinc/19/99/80/565199980.db2.gz	FLIHMBQDBZWUAD-NJLCPYSLSA-N	0	0	386.444	3.101	1	30	biogenic,in-vitro	GGEFRN
CCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000219946278	717161306	/nfs/dbraw/zinc/16/13/06/717161306.db2.gz	ZZHOJTIIWHVSBP-GOSISDBHSA-O	0	0	398.501	3.344	1	30	in-vitro	GGEFRN
C#C/C=C\[C@@H]1[C@H]2[C@H]3C[C@H]4O[C@](Br)([C@@H]2[C@H]4O3)[C@@]1(Br)CC	ZINC000095912767	291123769	/nfs/dbraw/zinc/12/37/69/291123769.db2.gz	XAQWUXTZRKVJKC-ONTHXMEGSA-N	0	0	388.099	3.243	1	30	biogenic,in-vitro	GGEFRN
COC1=C(OC)C(=O)C(C/C=C/c2c(Cl)nc3sccn23)=C(C)C1=O	ZINC000001662913	212251688	/nfs/dbraw/zinc/25/16/88/212251688.db2.gz	LURPELKBTNREGD-GQCTYLIASA-N	0	0	378.837	3.425	1	30		GGEFRN
C[C@](O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1	ZINC000116670521	212166140	/nfs/dbraw/zinc/16/61/40/212166140.db2.gz	OKFYOOFXVBCIIP-IBGZPJMESA-N	0	0	397.891	3.122	1	30		GGEFRN
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)C(=C)CC/C=C(\C)[C@@H]2OC(C)=O	ZINC000084641333	212148971	/nfs/dbraw/zinc/14/89/71/212148971.db2.gz	CVGWYDBQFQBYKB-VNVUOZPZSA-N	0	0	390.476	3.001	1	30		GGEFRN
C=CCc1c2cc(F)ccc2n(C2N=NC(=S)N[C@@H]2N)c1-c1ccccc1	ZINC000169346622	212113782	/nfs/dbraw/zinc/11/37/82/212113782.db2.gz	POJBOOLBNFINOV-SFHVURJKSA-N	0	0	379.464	3.100	1	30		GGEFRN
C=CCc1c2cc(F)ccc2n(C2N=NC(=S)N[C@H]2N)c1-c1ccccc1	ZINC000169346623	212112849	/nfs/dbraw/zinc/11/28/49/212112849.db2.gz	POJBOOLBNFINOV-GOSISDBHSA-N	0	0	379.464	3.100	1	30		GGEFRN
C=C1/C=C(\C)[C@H](CC)CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C\[C@@H](C)C1	ZINC000169305963	212112901	/nfs/dbraw/zinc/11/29/01/212112901.db2.gz	LCMZUWGOWDQRBC-GERZOYMSSA-N	0	0	378.509	3.363	1	30		GGEFRN
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(OC(F)(F)F)cc1	ZINC000026170737	212108252	/nfs/dbraw/zinc/10/82/52/212108252.db2.gz	QNILYXSRWBQADM-UHFFFAOYSA-N	0	0	388.349	3.044	1	30		GGEFRN
CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@H]12	ZINC000026004640	212108289	/nfs/dbraw/zinc/10/82/89/212108289.db2.gz	FPBZYYUMJANNLN-QAGMZRMBSA-N	0	0	387.564	3.357	1	30		GGEFRN
C#CCN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2	ZINC000026819222	212108171	/nfs/dbraw/zinc/10/81/71/212108171.db2.gz	QWZSETMXBZXVDP-UHFFFAOYSA-N	0	0	375.863	3.337	1	30		GGEFRN
CNC1=Nc2ncccc2C(c2ccco2)=N[C@@H]1c1cc(C#C[C@@H](C)O)cs1	ZINC000035983419	212111001	/nfs/dbraw/zinc/11/10/01/212111001.db2.gz	KFEHHZPMKZASLY-BFUOFWGJSA-N	0	0	390.468	3.310	1	30		GGEFRN
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@H]2O1	ZINC000034721822	212110782	/nfs/dbraw/zinc/11/07/82/212110782.db2.gz	SBHQTFJDBYTNNZ-LFAVWFGJSA-N	0	0	392.492	3.465	1	30		GGEFRN
CNC1=Nc2ncccc2C(c2ccco2)=N[C@@H]1c1cc(C#C[C@H](C)O)cs1	ZINC000035983418	212110467	/nfs/dbraw/zinc/11/04/67/212110467.db2.gz	KFEHHZPMKZASLY-ORAYPTAESA-N	0	0	390.468	3.310	1	30		GGEFRN
Cc1c(=O)[nH]c(=O)n(CC#Cc2ccccc2)c1C(=O)c1cccc2ccccc21	ZINC000028652470	212109287	/nfs/dbraw/zinc/10/92/87/212109287.db2.gz	KEQYZGUZSXEICN-UHFFFAOYSA-N	0	0	394.430	3.281	1	30		GGEFRN
C=CCNC(=O)[C@@H](CCCCC)N(CCCn1ccnc1)C(=O)c1cccnc1	ZINC000028952952	212109328	/nfs/dbraw/zinc/10/93/28/212109328.db2.gz	RKYUEMJBXKMAKX-HXUWFJFHSA-N	0	0	397.523	3.062	1	30		GGEFRN
COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(N)=O)cc2-c2ccc(C)cc2)cc1	ZINC000028098302	212108636	/nfs/dbraw/zinc/10/86/36/212108636.db2.gz	YZGUSJRDXUSEBT-MRXNPFEDSA-N	0	0	390.443	3.366	1	30		GGEFRN
C=CCNC(=O)C1(N(Cc2ccncc2)C(=O)c2cccnc2)CCCCC1	ZINC000028953292	212108843	/nfs/dbraw/zinc/10/88/43/212108843.db2.gz	CUFWELXDXIOZMS-UHFFFAOYSA-N	0	0	378.476	3.124	1	30		GGEFRN
C#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@@H]2[C@H]1c1ccccc1	ZINC000029308171	212108626	/nfs/dbraw/zinc/10/86/26/212108626.db2.gz	XXTJSCZDJAZXOP-YAQOUWLDSA-N	0	0	376.481	3.161	1	30		GGEFRN
C=CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCC=C	ZINC000013657555	212098697	/nfs/dbraw/zinc/09/86/97/212098697.db2.gz	SUFAEPYWQDIJAB-UHFFFAOYSA-N	0	0	391.880	3.452	3	30		GGEFRN
Cn1c(-c2cccc(Cl)c2)nc2c1nc(C#CC1(O)CCCCC1)nc2N	ZINC000013861452	212097654	/nfs/dbraw/zinc/09/76/54/212097654.db2.gz	NWEDFHMSKUGASR-UHFFFAOYSA-N	0	0	381.867	3.313	1	30		GGEFRN
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@]1(C)CC[C@@H](O1)C(=C)CCC[C@H](C)[C@H]2OC(C)=O	ZINC000006037478	212081261	/nfs/dbraw/zinc/08/12/61/212081261.db2.gz	WUFJYPLWWXQZJB-WZAYMCMVSA-N	0	0	392.492	3.081	1	30		GGEFRN
C#C/C=C(/c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1)c1ccccc1F	ZINC000006278181	212080808	/nfs/dbraw/zinc/08/08/08/212080808.db2.gz	HYTHIEJSAPDCRR-CHHVJCJISA-N	0	0	383.448	3.409	1	30		GGEFRN
C=CCn1cc(C(=O)OCC)c(=O)c2ccc3c(nnn3Cc3ccccc3)c21	ZINC000066100702	212075967	/nfs/dbraw/zinc/07/59/67/212075967.db2.gz	JTIVTRSXDXGBTO-UHFFFAOYSA-N	0	0	388.427	3.157	1	30		GGEFRN
CC(C)(Cc1ccc(NC[C@@H](O)CON=C(C2CC2)C2CC2)cc1)[N+](=O)[O-]	ZINC000011422400	221115572	/nfs/dbraw/zinc/11/55/72/221115572.db2.gz	LAYFYVAWRJMLET-GOSISDBHSA-N	0	0	375.469	3.250	1	30		GGEFRN
O=C1CCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2	ZINC000013580001	221274765	/nfs/dbraw/zinc/27/47/65/221274765.db2.gz	QQLZIELEAMKHSY-HNNXBMFYSA-N	0	0	377.213	3.159	1	30		GGEFRN
C[C@@H](Nc1c(Nc2ccc(C#N)cc2Br)c(=O)c1=O)C(C)(C)C	ZINC000013806490	221289098	/nfs/dbraw/zinc/28/90/98/221289098.db2.gz	MNQSBFHWFZESSM-XAWGOECBSA-N	0	0	376.254	3.175	1	30		GGEFRN
Brc1cccc(-n2ncc3c2ncnc3N=NCc2ccncc2)c1	ZINC000014946171	221318640	/nfs/dbraw/zinc/31/86/40/221318640.db2.gz	SNOUYUAOJWFEOL-LSFURLLWSA-N	0	0	394.236	3.419	1	30		GGEFRN
CC(=O)Nc1ccc2c(c1)N(c1cc(NC3CC3)n3ncc(C#N)c3n1)CCC2	ZINC000084712711	136175137	/nfs/dbraw/zinc/17/51/37/136175137.db2.gz	SKNLEANJYIIITK-UHFFFAOYSA-N	0	0	387.447	3.218	1	30		GGEFRN
CC(C)O[C@@H]1C=C([C@H](O)c2ccc(F)cc2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1	ZINC000028656141	221681423	/nfs/dbraw/zinc/68/14/23/221681423.db2.gz	GUDNNFPAYUGYBL-FGTMMUONSA-N	0	0	394.439	3.094	1	30		GGEFRN
N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc2c(c1)OCCO2)CCC3	ZINC000028949233	221686726	/nfs/dbraw/zinc/68/67/26/221686726.db2.gz	RNQNPUCXNRYPRG-UHFFFAOYSA-N	0	0	397.481	3.323	1	30		GGEFRN
Cc1c(C(=O)/C=C/c2ccc(Br)cc2)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000040393101	221920204	/nfs/dbraw/zinc/92/02/04/221920204.db2.gz	RWGIXJNCVTVDHC-DHZHZOJOSA-N	0	0	385.217	3.074	1	30		GGEFRN
CCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)c1ccccc1	ZINC000043361989	221948211	/nfs/dbraw/zinc/94/82/11/221948211.db2.gz	HRHHXPUJPZYLHI-ILWGZMRPSA-N	0	0	379.541	3.479	1	30		GGEFRN
C[C@]1(C(=Nc2ccc(C#N)c(C(F)(F)F)c2)NO)C=C(C(F)(F)F)NN1	ZINC000049786021	222002959	/nfs/dbraw/zinc/00/29/59/222002959.db2.gz	ZQISMRAFMUTXLA-GFCCVEGCSA-N	0	0	379.264	3.256	1	30		GGEFRN
Cc1ccc(S(=O)(=O)N/N=C2\CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)cc1	ZINC000066066474	222136567	/nfs/dbraw/zinc/13/65/67/222136567.db2.gz	RJAACRNKBHMRGF-KNTRCKAVSA-N	0	0	389.433	3.147	1	30		GGEFRN
N#Cc1ccc(C2CC[NH+](Cc3cc(C(=O)[O-])c(=O)n4ccccc34)CC2)cc1	ZINC000066074191	222136746	/nfs/dbraw/zinc/13/67/46/222136746.db2.gz	HXXVAGOZLLKCRG-UHFFFAOYSA-N	0	0	387.439	3.249	1	30		GGEFRN
O=C(N[C@H]1C(=O)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1)c1ccccc1	ZINC000066124371	222137238	/nfs/dbraw/zinc/13/72/38/222137238.db2.gz	WGVZEUZLQNMEIK-AZUAARDMSA-N	0	0	379.387	3.272	1	30		GGEFRN
O=C(N[C@@H]1C(=O)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1)c1ccccc1	ZINC000066124369	222137315	/nfs/dbraw/zinc/13/73/15/222137315.db2.gz	WGVZEUZLQNMEIK-QUCCMNQESA-N	0	0	379.387	3.272	1	30		GGEFRN
Cc1ccc([C@H]2C3=C(CCCC3=O)OC(=O)[C@H]2NC(=O)c2ccccc2)cc1	ZINC000066113689	222137473	/nfs/dbraw/zinc/13/74/73/222137473.db2.gz	KHQCRLTZKXMTJI-FPOVZHCZSA-N	0	0	375.424	3.441	1	30		GGEFRN
O=C(CCCCC[C@H]1OCCCCCCOc2ccccc2NC1=O)NO	ZINC000066251115	222138462	/nfs/dbraw/zinc/13/84/62/222138462.db2.gz	WCTLKUHJSQSAOJ-GOSISDBHSA-N	0	0	378.469	3.419	1	30		GGEFRN
COC1=C[C@H](C(=O)NCc2ccccn2)[C@@]2(C)Cc3ccccc3[C@@H]2CC1=O	ZINC000066136295	222138970	/nfs/dbraw/zinc/13/89/70/222138970.db2.gz	LYHORZLOYXEBLX-YYDVJCTNSA-N	0	0	376.456	3.163	1	30		GGEFRN
C=C(C)CNc1ccnc2sc3c(ncn(-c4ccc(OC)cc4)c3=O)c21	ZINC000071280479	222179063	/nfs/dbraw/zinc/17/90/63/222179063.db2.gz	SCSSZXFNHBOMBS-UHFFFAOYSA-N	0	0	378.457	3.414	1	30		GGEFRN
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@@H]1c1ccco1	ZINC000072123551	222209121	/nfs/dbraw/zinc/20/91/21/222209121.db2.gz	IHFGIQPNVHHNGM-CQSZACIVSA-N	0	0	380.857	3.020	1	30		GGEFRN
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccco1	ZINC000072123550	222209642	/nfs/dbraw/zinc/20/96/42/222209642.db2.gz	IHFGIQPNVHHNGM-AWEZNQCLSA-N	0	0	380.857	3.020	1	30		GGEFRN
Cc1[nH]c2ccccc2c1CC(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1	ZINC000072176236	222216362	/nfs/dbraw/zinc/21/63/62/222216362.db2.gz	CKDQKKHRBBRACM-VQHVLOKHSA-N	0	0	375.428	3.080	1	30		GGEFRN
CC(C)=CC[C@@H](OC[C@@H](C)OC(C)=O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000072182913	222216839	/nfs/dbraw/zinc/21/68/39/222216839.db2.gz	VDOGPGCFWWHLQS-KZULUSFZSA-N	0	0	388.416	3.096	1	30		GGEFRN
CCn1cc(C2N=NC(=S)N2N=Cc2ccccc2)c(=O)c2ccc(C)nc21	ZINC000072180369	222216958	/nfs/dbraw/zinc/21/69/58/222216958.db2.gz	HLAPSFGJBTUHRG-SRZZPIQSSA-N	0	0	390.472	3.154	1	30		GGEFRN
O=C(/C=C/c1ccc2c(c1)CN(C(=O)c1cccc(C(F)(F)F)c1)C2)NO	ZINC000072176366	222217112	/nfs/dbraw/zinc/21/71/12/222217112.db2.gz	RIORLCFMTGYKNP-FNORWQNLSA-N	0	0	376.334	3.380	1	30		GGEFRN
COc1ccc(/C=N/n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1	ZINC000073159212	222267380	/nfs/dbraw/zinc/26/73/80/222267380.db2.gz	HHCMLBXLMWGRBQ-SSDVNMTOSA-N	0	0	393.834	3.435	1	30		GGEFRN
C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1cccnc1	ZINC000084602607	222317688	/nfs/dbraw/zinc/31/76/88/222317688.db2.gz	XDHPXTDIDHKVFF-UNMCSNQZSA-N	0	0	378.428	3.263	1	30		GGEFRN
C/C(=N\NC(=S)Nc1cccc(I)c1)c1ccccn1	ZINC000084653572	222319267	/nfs/dbraw/zinc/31/92/67/222319267.db2.gz	NOHGJWJQBAAVFP-VCHYOVAHSA-N	0	0	396.257	3.397	1	30		GGEFRN
C/C(=N/NC(=S)Nc1ccccc1I)c1ccccn1	ZINC000084653571	222319628	/nfs/dbraw/zinc/31/96/28/222319628.db2.gz	JJPHEFXBDVUGNK-ZDLGFXPLSA-N	0	0	396.257	3.397	1	30		GGEFRN
CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2C	ZINC000084711902	222320714	/nfs/dbraw/zinc/32/07/14/222320714.db2.gz	QRFPAAIZIPRHSO-UHFFFAOYSA-N	0	0	385.431	3.292	1	30		GGEFRN
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccccc4c3C2)CC1	ZINC000095555368	222354835	/nfs/dbraw/zinc/35/48/35/222354835.db2.gz	YOIFKTNHQMFUDH-IAGOWNOFSA-N	0	0	390.487	3.031	1	30		GGEFRN
O=C(CCC1=CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)NO	ZINC000095576986	222356469	/nfs/dbraw/zinc/35/64/69/222356469.db2.gz	DVYWCDJOAHDFDQ-UHFFFAOYSA-N	0	0	396.287	3.278	1	30		GGEFRN
C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(CC(=O)OCC)ccc1-2	ZINC000095601560	222357982	/nfs/dbraw/zinc/35/79/82/222357982.db2.gz	HIOYZDQVIBVGLY-UHFFFAOYSA-N	0	0	395.503	3.467	1	30		GGEFRN
N#C[C@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1	ZINC000095604100	222358821	/nfs/dbraw/zinc/35/88/21/222358821.db2.gz	FUCQZHVZFGOCPU-VABKMULXSA-N	0	0	388.442	3.204	1	30		GGEFRN
CC(=O)N(C)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc21	ZINC000095605583	222358885	/nfs/dbraw/zinc/35/88/85/222358885.db2.gz	MCJHCRWPYNCYNF-UHFFFAOYSA-N	0	0	379.441	3.160	1	30		GGEFRN
C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCOC)ccc1-2	ZINC000095604671	222359344	/nfs/dbraw/zinc/35/93/44/222359344.db2.gz	IFRDAWGAOSOHRV-UHFFFAOYSA-N	0	0	383.492	3.387	1	30		GGEFRN
N#Cc1ccncc1N1C[C@@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@@H]2C1	ZINC000096283274	222408688	/nfs/dbraw/zinc/40/86/88/222408688.db2.gz	WPNVDRZHYVBTOF-INJWLFRUSA-N	0	0	376.504	3.064	1	30		GGEFRN
N#CCCNC(=O)CCCn1c2ccccc2c2c1[C@@H]1CCCCN1CC2=O	ZINC000096902097	222428970	/nfs/dbraw/zinc/42/89/70/222428970.db2.gz	JHIMOYUXPVLJRG-SFHVURJKSA-N	0	0	378.476	3.175	1	30		GGEFRN
CC1=C2[C@H]3OC(=O)[C@]4(CC(c5cccc(F)c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O	ZINC000096906637	222429768	/nfs/dbraw/zinc/42/97/68/222429768.db2.gz	JBCWXFLOLCJZRY-QTLGSODGSA-N	0	0	381.403	3.486	1	30		GGEFRN
CS(=O)(=O)c1ccc(-c2cccc([C@H]3COC4(C=CC(=O)C=C4)O3)c2)cc1	ZINC000096916832	222430885	/nfs/dbraw/zinc/43/08/85/222430885.db2.gz	TYYRMBXTSJLKGU-HXUWFJFHSA-N	0	0	382.437	3.236	1	30		GGEFRN
CCN1CCN(C)C/C1=N\c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1	ZINC000169305569	222533571	/nfs/dbraw/zinc/53/35/71/222533571.db2.gz	NPEFAIPQXBJTAS-ZBJSNUHESA-N	0	0	381.436	3.144	1	30		GGEFRN
C[C@@]12C[C@@H](CC(C)(C)C1)N(C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1)C2	ZINC000003294663	525916235	/nfs/dbraw/zinc/91/62/35/525916235.db2.gz	QFHQNYNKVWEMBX-VGOFRKELSA-N	0	0	397.475	3.123	1	30		GGEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@@](C)([C@H](O)CC=C(C)C)[C@@H](C)O3	ZINC000006031901	560204544	/nfs/dbraw/zinc/20/45/44/560204544.db2.gz	HVPDKSONVUABMQ-AVKZDSLQSA-N	0	0	386.444	3.447	1	30	in-vitro	GGEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@](C)([C@H](O)CC=C(C)C)[C@@H](C)O3	ZINC000006031778	560204585	/nfs/dbraw/zinc/20/45/85/560204585.db2.gz	HVPDKSONVUABMQ-SIMDFCGZSA-N	0	0	386.444	3.447	1	30	in-vitro	GGEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@](C)([C@H](O)CC=C(C)C)[C@H](C)O3	ZINC000006066986	560204837	/nfs/dbraw/zinc/20/48/37/560204837.db2.gz	HVPDKSONVUABMQ-OFERSUALSA-N	0	0	386.444	3.447	1	30	in-vitro	GGEFRN
CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc([N-][N+]#N)n(Cc3ccc(O)cc3)c2C1=O	ZINC000028758492	581098317	/nfs/dbraw/zinc/09/83/17/581098317.db2.gz	MKBCATBOCWBEBI-KGLIPLIRSA-N	0	0	392.423	3.152	1	30		GGEFRN
O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@@H]2Cc2ccccc2)cc1	ZINC000040936592	581102139	/nfs/dbraw/zinc/10/21/39/581102139.db2.gz	CKLZDMBNAUWUEQ-NRFANRHFSA-N	0	0	387.439	3.376	1	30		GGEFRN
C=CCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000038791446	717126085	/nfs/dbraw/zinc/12/60/85/717126085.db2.gz	XNDMKOYJBQLIFZ-GOSISDBHSA-O	0	0	396.485	3.120	1	30		GGEFRN
C=C1[C@@H]2[C@@H](OC)[C@@](C(=O)CCc3cccc(CCCO)c3)(C[C@@H]2CO)C1(C)C	ZINC000085546396	291124216	/nfs/dbraw/zinc/12/42/16/291124216.db2.gz	CNYVQGODTCVLML-SPHCQZIESA-N	0	0	386.532	3.339	1	30	biogenic,in-vitro	GGEFRN
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)CC[C@@H]1C	ZINC000033830715	291124225	/nfs/dbraw/zinc/12/42/25/291124225.db2.gz	RLFYIIYBXGSPOM-PHVSSLGGSA-N	0	0	392.492	3.432	1	30	biogenic,in-vitro	GGEFRN
O=C(C#CCO)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	ZINC000013863668	203777561	/nfs/dbraw/zinc/77/75/61/203777561.db2.gz	IHZHFIKEGVXLHF-UHFFFAOYSA-N	0	0	397.232	3.070	1	30		GGEFRN
C#CCN(C)Cc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2	ZINC000027322989	203784760	/nfs/dbraw/zinc/78/47/60/203784760.db2.gz	WMWSMDGLGALBGG-UHFFFAOYSA-N	0	0	375.863	3.337	1	30		GGEFRN
CNC1=Nc2ncccc2C(c2ccco2)=N[C@H]1c1cc(C#C[C@@H](C)O)cs1	ZINC000035983421	203787344	/nfs/dbraw/zinc/78/73/44/203787344.db2.gz	KFEHHZPMKZASLY-YJYMSZOUSA-N	0	0	390.468	3.310	1	30		GGEFRN
COC(=O)c1cc2ccccc2n1[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000003783792	204019747	/nfs/dbraw/zinc/01/97/47/204019747.db2.gz	VCLAKGYAFDHQHF-UXHICEINSA-N	0	0	376.412	3.421	1	30		GGEFRN
CC(C)(C)[C@@H](N=C(NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1	ZINC000003933535	204021420	/nfs/dbraw/zinc/02/14/20/204021420.db2.gz	RQPCQXRFBGZJFW-QGZVFWFLSA-N	0	0	384.871	3.185	1	30		GGEFRN
Cn1cccc1C(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(C#N)c3)C2)C1	ZINC000003955715	204022004	/nfs/dbraw/zinc/02/20/04/204022004.db2.gz	CWDRFXYVBOTXST-JOCHJYFZSA-N	0	0	391.475	3.057	1	30		GGEFRN
O=C1C=Cc2c(I)sc(I)c21	ZINC000005834942	204153463	/nfs/dbraw/zinc/15/34/63/204153463.db2.gz	QGAHUYYADXDHEL-UHFFFAOYSA-N	0	0	387.967	3.167	1	30		GGEFRN
Cc1ccc(S(=O)(=O)N/N=C\c2c3ccccc3[n+]([O-])c3ccccc23)cc1	ZINC000005884134	204156338	/nfs/dbraw/zinc/15/63/38/204156338.db2.gz	YCZGLHLMPRAKQV-HMAPJEAMSA-N	0	0	391.452	3.247	1	30		GGEFRN
CCO[P@@](=O)(CCc1ccccc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	ZINC000013472498	204491420	/nfs/dbraw/zinc/49/14/20/204491420.db2.gz	DWFUVVZGNJNHKO-WINIVTDRSA-N	0	0	388.404	3.391	1	30		GGEFRN
CC1(C)Oc2ccc(C#N)cc2[C@H](N=C(NC#N)Nc2ccc(Cl)cc2)[C@H]1O	ZINC000013559526	204496000	/nfs/dbraw/zinc/49/60/00/204496000.db2.gz	VLICJSLDCJXZBG-ZWKOTPCHSA-N	0	0	395.850	3.323	1	30		GGEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](N=C(NC#N)Nc2ccc(Cl)cc2)[C@@H]1O	ZINC000013605142	204498403	/nfs/dbraw/zinc/49/84/03/204498403.db2.gz	VLICJSLDCJXZBG-MSOLQXFVSA-N	0	0	395.850	3.323	1	30	investigational	GGEFRN
Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)cc1/C=C/C(=O)NO	ZINC000013643588	204500475	/nfs/dbraw/zinc/50/04/75/204500475.db2.gz	BJYMCHPKQZHUDX-UTHJXJOOSA-N	0	0	375.222	3.202	1	30		GGEFRN
CCCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000014140338	204524004	/nfs/dbraw/zinc/52/40/04/204524004.db2.gz	MTWKPLOOPDPZCJ-GOSISDBHSA-O	0	0	393.614	3.376	1	30		GGEFRN
Cc1nn(-c2ccccc2)c(C)c1C=NN1C(=S)N=NC1c1ccncc1	ZINC000015988024	204586934	/nfs/dbraw/zinc/58/69/34/204586934.db2.gz	DYPXGFTVAJPWLY-MTJSOVHGSA-N	0	0	375.461	3.314	1	30		GGEFRN
C[C@@](O)(C[S@@](=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000028017390	204865799	/nfs/dbraw/zinc/86/57/99/204865799.db2.gz	CGVXZIKBTNOKCZ-CRYYWNKWSA-N	0	0	396.390	3.074	1	30		GGEFRN
CCCC(=O)N(Cc1ccc(C#N)cc1)c1c(N[C@@H](C)C(C)(C)C)c(=O)c1=O	ZINC000028229062	204869125	/nfs/dbraw/zinc/86/91/25/204869125.db2.gz	WANJITPBJYRYJO-AWEZNQCLSA-N	0	0	381.476	3.334	1	30		GGEFRN
CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)nc2)cc1	ZINC000036476255	205017162	/nfs/dbraw/zinc/01/71/62/205017162.db2.gz	JEXOVZLUEKJTBU-UHFFFAOYSA-N	0	0	375.432	3.159	1	30		GGEFRN
CN/N=C(\C)[C@H](C[NH+](C)C)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000038807277	205039209	/nfs/dbraw/zinc/03/92/09/205039209.db2.gz	YCBFGMOJGGMQJD-UVWKUKEZSA-N	0	0	393.487	3.404	1	30		GGEFRN
C=C1C[C@@H]2O[C@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@@H]4[C@@H](C)CO[C@@]3(C)CCC1=O	ZINC000040391275	205063176	/nfs/dbraw/zinc/06/31/76/205063176.db2.gz	RPKHAXXJGNCVSE-PBJDTQCZSA-N	0	0	376.493	3.308	1	30		GGEFRN
CCCCCCCCO[C@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O	ZINC000043628015	205083436	/nfs/dbraw/zinc/08/34/36/205083436.db2.gz	RZDZZBTWBKGKDC-QGZVFWFLSA-N	0	0	375.425	3.438	1	30		GGEFRN
CCc1nc2c(o1)C(=O)C(Nc1ccc(OC)cc1)=C(Br)C2=O	ZINC000045290652	205093679	/nfs/dbraw/zinc/09/36/79/205093679.db2.gz	XKGJQQFDSUWJIF-UHFFFAOYSA-N	0	0	377.194	3.343	1	30		GGEFRN
N#Cc1c2n(c(C(=O)Nc3ccccc3)c1N1C(=O)c3ccccc3C1=O)CCC2	ZINC000045245312	205094714	/nfs/dbraw/zinc/09/47/14/205094714.db2.gz	ZJYBLPJAQHXXRS-UHFFFAOYSA-N	0	0	396.406	3.359	1	30		GGEFRN
NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(F)c(F)c(F)c1	ZINC000045374708	205095929	/nfs/dbraw/zinc/09/59/29/205095929.db2.gz	XGWAGRDZMPYGIY-MOSHPQCFSA-N	0	0	388.212	3.452	1	30		GGEFRN
C[C@]12C=C(C(F)(F)F)NN1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O	ZINC000040762181	205070821	/nfs/dbraw/zinc/07/08/21/205070821.db2.gz	IRGTWFBYPCLEEY-CYBMUJFWSA-N	0	0	390.243	3.426	1	30		GGEFRN
CC[C@H]1OCC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Cl)c1	ZINC000040764212	205070845	/nfs/dbraw/zinc/07/08/45/205070845.db2.gz	MZNGBOXGRZTNNC-HZPDHXFCSA-N	0	0	377.799	3.492	1	30		GGEFRN
N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	ZINC000040949520	205075281	/nfs/dbraw/zinc/07/52/81/205075281.db2.gz	ZEAHEWHKQPPKQE-UHFFFAOYSA-N	0	0	381.697	3.197	1	30		GGEFRN
O/N=C1\CCc2cc(-c3[nH]c(CN4CCOCC4)nc3-c3ccncc3)ccc21	ZINC000040918516	205075444	/nfs/dbraw/zinc/07/54/44/205075444.db2.gz	DWFBOJKMUCONPK-LGUFXXKBSA-N	0	0	389.459	3.095	1	30		GGEFRN
COc1ccc(NC(=S)N/N=C2\C(=O)Nc3c2ccc2ccccc32)cc1	ZINC000040914842	205075939	/nfs/dbraw/zinc/07/59/39/205075939.db2.gz	DJPUECOLSXMNJH-UHFFFAOYSA-N	0	0	376.441	3.491	1	30		GGEFRN
Clc1cc(Cl)cc(-c2nnn(CC#CI)n2)c1	ZINC000003596910	205076895	/nfs/dbraw/zinc/07/68/95/205076895.db2.gz	XAMOZIKSRWGSCD-UHFFFAOYSA-N	0	0	378.988	3.043	1	30		GGEFRN
COc1ccc([C@]2(c3ccc(F)cc3)NC(c3cc(C#N)ccn3)=N[C@H]2C)cn1	ZINC000040979932	205077555	/nfs/dbraw/zinc/07/75/55/205077555.db2.gz	BARLPLQJPYXWNJ-FPTDNZKUSA-N	0	0	387.418	3.178	1	30		GGEFRN
O=c1c2ccccc2nc2n1N[C@@H](c1ccccc1)N(/N=C/c1ccccc1)C2	ZINC000049802938	205129546	/nfs/dbraw/zinc/12/95/46/205129546.db2.gz	PFISUMPKFQPXPQ-VCOZGABYSA-N	0	0	381.439	3.489	1	30		GGEFRN
Cn1cc2c(n1)nc(NC(=O)c1ccccc1)n1nc(-c3ccc(F)cc3)nc21	ZINC000049112010	205126959	/nfs/dbraw/zinc/12/69/59/205126959.db2.gz	YOTLFZMKUGEPLL-UHFFFAOYSA-N	0	0	387.378	3.453	1	30		GGEFRN
C[C@@]1(C(=O)NCCC#N)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061898605	205183066	/nfs/dbraw/zinc/18/30/66/205183066.db2.gz	BPXWCEPVAMBRHB-QHCPKHFHSA-N	0	0	375.472	3.106	3	30		GGEFRN
Oc1ccc([C@H]2C/C(=N\NC(=S)N3CCCC3)c3ccc(O)cc3O2)cc1	ZINC000064251822	205188946	/nfs/dbraw/zinc/18/89/46/205188946.db2.gz	DEBGOOACXVESOW-DTBMRADHSA-N	0	0	383.473	3.296	1	30		GGEFRN
N#Cc1ccc(CNC(=O)c2cc3c(c4c5ccccc5[nH]c42)C(=O)NC3=O)cc1	ZINC000064454362	205189948	/nfs/dbraw/zinc/18/99/48/205189948.db2.gz	SAVFSQKRSRGFBL-UHFFFAOYSA-N	0	0	394.390	3.006	1	30		GGEFRN
CC(C)N1C(=O)C(=O)N=C1NC(=NC(C)(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000066073599	205239453	/nfs/dbraw/zinc/23/94/53/205239453.db2.gz	YBLZOZQBLBQIRA-UHFFFAOYSA-N	0	0	398.294	3.283	1	30		GGEFRN
CC1=C2OCCCCCN3c4ccc(Cl)cc4[C@](O)(C3=O)[C@@]2(C)SC1=O	ZINC000071319267	205282294	/nfs/dbraw/zinc/28/22/94/205282294.db2.gz	NTVOMOYEEPUNQJ-OALUTQOASA-N	0	0	393.892	3.381	1	30		GGEFRN
Cc1cc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)nc(C#N)n1	ZINC000071416555	205282923	/nfs/dbraw/zinc/28/29/23/205282923.db2.gz	CQVIOYGVYWJQDB-UHFFFAOYSA-N	0	0	397.914	3.233	1	30		GGEFRN
COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2c(F)cccc2F)CC1	ZINC000072103732	205303273	/nfs/dbraw/zinc/30/32/73/205303273.db2.gz	OWLDFJVDKINGSU-QJOMJCCJSA-N	0	0	391.374	3.173	1	30		GGEFRN
CCNC(=O)c1ccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1	ZINC000072175273	205318100	/nfs/dbraw/zinc/31/81/00/205318100.db2.gz	SVGFYCLXABFAMK-UHFFFAOYSA-N	0	0	380.411	3.230	1	30		GGEFRN
CCCCCC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O	ZINC000073129526	205356088	/nfs/dbraw/zinc/35/60/88/205356088.db2.gz	ZPDVFQAFZHMWJF-JOCHJYFZSA-N	0	0	391.471	3.092	1	30		GGEFRN
COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1OC	ZINC000084602050	205396206	/nfs/dbraw/zinc/39/62/06/205396206.db2.gz	DNMHNACGKZHMFU-VMPITWQZSA-N	0	0	388.332	3.425	1	30		GGEFRN
CC(=O)Nc1cc2c(ccn2-c2cc(NC3CC3)n3ncc(C#N)c3n2)cc1C	ZINC000084712713	205398892	/nfs/dbraw/zinc/39/88/92/205398892.db2.gz	VTLVHYIODZODFB-UHFFFAOYSA-N	0	0	385.431	3.386	1	30		GGEFRN
O=C1CCCC2=C1[C@H](c1n[nH]cc1Cl)N=C(Nc1nc3ccccc3o1)N2	ZINC000095568041	205499378	/nfs/dbraw/zinc/49/93/78/205499378.db2.gz	ORBGGGFENULXFO-MRXNPFEDSA-N	0	0	382.811	3.324	1	30		GGEFRN
N#Cc1cccnc1C(=O)N[C@@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1	ZINC000095592759	205502345	/nfs/dbraw/zinc/50/23/45/205502345.db2.gz	SFPHLFHZUAYDLI-DLBZAZTESA-N	0	0	382.851	3.078	1	30		GGEFRN
COc1ccc(C(=O)c2c3n(c(=N)c4c(F)c(C#N)c(F)c(F)c24)CCN3)cc1	ZINC000101536660	205622570	/nfs/dbraw/zinc/62/25/70/205622570.db2.gz	ZNUZRQGCUFQCFR-UHFFFAOYSA-N	0	0	398.344	3.075	1	30		GGEFRN
CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(Br)c1	ZINC000103180618	205641885	/nfs/dbraw/zinc/64/18/85/205641885.db2.gz	BVGNCDGIWWZQJK-CAPFRKAQSA-N	0	0	377.238	3.125	1	30		GGEFRN
COc1cccc([C@@H]2SCC(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)c1	ZINC000103219563	205643386	/nfs/dbraw/zinc/64/33/86/205643386.db2.gz	QUIFQDFUUUWBMT-SFHVURJKSA-N	0	0	387.848	3.279	1	30		GGEFRN
COc1ccc(C(=O)c2c3n(c(=N)c4c(F)c(C#N)c(F)c(F)c24)CCO3)cc1	ZINC000102827698	205636076	/nfs/dbraw/zinc/63/60/76/205636076.db2.gz	ABOJOXPLCUYAQR-UHFFFAOYSA-N	0	0	399.328	3.042	1	30		GGEFRN
C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C(=O)O[C@@]2(/C=C/[C@@H]1OC1(C)C)COC(C)=O	ZINC000040421055	206192869	/nfs/dbraw/zinc/19/28/69/206192869.db2.gz	PTNNKASIHILQBL-OVMKVLTCSA-N	0	0	390.476	3.099	1	30		GGEFRN
CC(C)CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1	ZINC000040934863	206194612	/nfs/dbraw/zinc/19/46/12/206194612.db2.gz	VZTOWBHCXVGEFP-RMVXJAJNSA-N	0	0	386.540	3.433	1	30		GGEFRN
C#CCn1cnc(C[C@@H](CO)Nc2nccc(-c3cc4ccccc4s3)n2)c1	ZINC000045390847	206194847	/nfs/dbraw/zinc/19/48/47/206194847.db2.gz	MYGFWENQRHGWCT-KRWDZBQOSA-N	0	0	389.484	3.204	1	30		GGEFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1ccc(-c3ccc(F)cc3)cc1)C2	ZINC000072122762	206208730	/nfs/dbraw/zinc/20/87/30/206208730.db2.gz	ZBSMUMRKBZNRKL-IBGZPJMESA-N	0	0	393.374	3.427	1	30		GGEFRN
C#CCN(C)c1ccnc2sc3c(ncn(-c4ccc(OC)cc4)c3=O)c21	ZINC000071296127	206209297	/nfs/dbraw/zinc/20/92/97/206209297.db2.gz	NWFQFZGGFRIRHY-UHFFFAOYSA-N	0	0	376.441	3.073	1	30		GGEFRN
Cc1ccc([C@H]2C3=C(CCCC3=O)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc1	ZINC000066113692	222137236	/nfs/dbraw/zinc/13/72/36/222137236.db2.gz	KHQCRLTZKXMTJI-PZJWPPBQSA-N	0	0	375.424	3.441	1	30		GGEFRN
Cc1ccc([C@@H]2C3=C(CCCC3=O)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc1	ZINC000066113694	222137447	/nfs/dbraw/zinc/13/74/47/222137447.db2.gz	KHQCRLTZKXMTJI-TZIWHRDSSA-N	0	0	375.424	3.441	1	30		GGEFRN
O=C(N[C@H]1C(=O)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1)c1ccccc1	ZINC000066124367	222138173	/nfs/dbraw/zinc/13/81/73/222138173.db2.gz	WGVZEUZLQNMEIK-UYAOXDASSA-N	0	0	379.387	3.272	1	30		GGEFRN
CN(/N=C/c1cccc2cccnc12)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000073242952	222268856	/nfs/dbraw/zinc/26/88/56/222268856.db2.gz	DOZORKGTBWIABA-VXLYETTFSA-N	0	0	396.319	3.430	1	30		GGEFRN
COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1[N+](=O)[O-]	ZINC000073240114	222269086	/nfs/dbraw/zinc/26/90/86/222269086.db2.gz	ADEKPMPVQVKWQL-ZSOIEALJSA-N	0	0	387.344	3.245	1	30		GGEFRN
C=CCN1c2ccccc2[C@@]2(C1=O)C1=C(C(=O)c3ccccc3C1=O)[C@H]1CCCN12	ZINC000073295711	222269966	/nfs/dbraw/zinc/26/99/66/222269966.db2.gz	FQNGOFGOKADRKP-CLOONOSVSA-N	0	0	396.446	3.268	1	30		GGEFRN
CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccccn1	ZINC000013555501	521533644	/nfs/dbraw/zinc/53/36/44/521533644.db2.gz	LMNSIDFBLDEQGO-YZNZPZSRSA-N	0	0	396.472	3.264	3	30		GGEFRN
CO[C@@H](CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c32	ZINC000013433012	560216789	/nfs/dbraw/zinc/21/67/89/560216789.db2.gz	RDUYTERZAINXAH-IBGZPJMESA-N	0	0	387.439	3.460	1	30	in-vitro	GGEFRN
COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc3ccccc3c2)C(=O)NO)cc1	ZINC000013520756	581097672	/nfs/dbraw/zinc/09/76/72/581097672.db2.gz	ZBIYSEFCPUXCRC-NRFANRHFSA-N	0	0	399.468	3.129	1	30		GGEFRN
C[N+](C)(C)[C@H](CCOc1ccc(Br)cc1Br)C(=O)[O-]	ZINC000095558902	717138715	/nfs/dbraw/zinc/13/87/15/717138715.db2.gz	WSYAJSUDDFHTBT-LLVKDONJSA-O	0	0	396.099	3.140	1	30		GGEFRN
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(O)cc4[C@@H]2C3=O)O1	ZINC000095099551	291124199	/nfs/dbraw/zinc/12/41/99/291124199.db2.gz	LHFMQYZGKSJGFH-AHRSYUTCSA-N	0	0	380.396	3.400	1	30	biogenic,in-vitro	GGEFRN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H]([NH3+])C=O)[C@@H]1CCC[C@@H]([C@H](O)CCO)C1	ZINC000085544865	291124232	/nfs/dbraw/zinc/12/42/32/291124232.db2.gz	ZNEISZSMEQFCHD-LBHMLGFGSA-N	0	0	389.580	3.307	1	30	biogenic,in-vitro	GGEFRN
C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1c(OCCOC)cccc1-2	ZINC000095603469	209124716	/nfs/dbraw/zinc/12/47/16/209124716.db2.gz	QEHJFYFYFYPFNY-UHFFFAOYSA-N	0	0	383.492	3.387	1	30		GGEFRN
C#CCNc1ccnc2sc3c(ncn(-c4ccc(OC)c(F)c4)c3=O)c21	ZINC000071295063	209109655	/nfs/dbraw/zinc/10/96/55/209109655.db2.gz	CSZHNKILGMSWKB-UHFFFAOYSA-N	0	0	380.404	3.188	1	30		GGEFRN
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049115055	209108589	/nfs/dbraw/zinc/10/85/89/209108589.db2.gz	JNUAQNJRAJEFFU-GOSISDBHSA-N	0	0	386.404	3.122	1	30		GGEFRN
C=C([C@@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(C)=O	ZINC000049051840	209107552	/nfs/dbraw/zinc/10/75/52/209107552.db2.gz	DAQJZMZCFFUHCO-FYMXAINHSA-N	0	0	390.476	3.455	1	30		GGEFRN
C#C/C=C(\c1ccc(OC)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1	ZINC000006278169	206229121	/nfs/dbraw/zinc/22/91/21/206229121.db2.gz	SMGGWTKMRGHWPW-NGYBGAFCSA-N	0	0	395.484	3.278	1	30		GGEFRN
C#CCOc1ccc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc1OC	ZINC000101654165	206227281	/nfs/dbraw/zinc/22/72/81/206227281.db2.gz	RRHWXYCUDOMINK-FQEVSTJZSA-N	0	0	391.379	3.454	1	30		GGEFRN
C[C@H]1CCC[N@H+](CC#CCn2nc(-c3ccccc3)n(-c3ccccc3)c2=O)C1	ZINC000103170757	206229221	/nfs/dbraw/zinc/22/92/21/206229221.db2.gz	SICDEVVHDDYYDI-FQEVSTJZSA-N	0	0	386.499	3.436	1	30		GGEFRN
COC(=O)N[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F	ZINC000006482588	206230901	/nfs/dbraw/zinc/23/09/01/206230901.db2.gz	WMGCMFXSGCPPGX-XJKSGUPXSA-N	0	0	386.757	3.230	1	30		GGEFRN
CN1C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12	ZINC000026002592	206254081	/nfs/dbraw/zinc/25/40/81/206254081.db2.gz	KBDBECGVTNGPEN-LBYRQTAISA-N	0	0	385.548	3.133	1	30		GGEFRN
C=CCNC(=O)[C@H](CCCCC)N(CCCn1ccnc1)C(=O)c1cccnc1	ZINC000028952954	206254864	/nfs/dbraw/zinc/25/48/64/206254864.db2.gz	RKYUEMJBXKMAKX-FQEVSTJZSA-N	0	0	397.523	3.062	1	30		GGEFRN
C#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@H]2[C@H]1c1ccccc1	ZINC000029308177	206255163	/nfs/dbraw/zinc/25/51/63/206255163.db2.gz	XXTJSCZDJAZXOP-DLZWTQKGSA-N	0	0	376.481	3.161	1	30		GGEFRN
Nc1ncnc(C#Cc2cncc(N3CCOCC3)c2)c1-c1ccc(Cl)cc1	ZINC000028646565	206255816	/nfs/dbraw/zinc/25/58/16/206255816.db2.gz	ZWPAUDMRXOSSIX-UHFFFAOYSA-N	0	0	391.862	3.011	1	30		GGEFRN
CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2CO)s1	ZINC000028821894	206256008	/nfs/dbraw/zinc/25/60/08/206256008.db2.gz	OMFHWMCQIMSSCM-AWEZNQCLSA-N	0	0	388.489	3.339	1	30		GGEFRN
C#CCNC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1	ZINC000013656564	206247431	/nfs/dbraw/zinc/24/74/31/206247431.db2.gz	LMFUITGIIYZKAL-RBBKRZOGSA-N	0	0	383.488	3.272	3	30		GGEFRN
Fc1cc(Cl)cc(C#CCSc2nsnc2C23CN4C[C@@H]2[C@@H]3C4)c1	ZINC000013798051	206247723	/nfs/dbraw/zinc/24/77/23/206247723.db2.gz	RXACNOPCOXTCRT-VMZNBEPHSA-N	0	0	377.897	3.287	1	30		GGEFRN
C=CCn1c2c(c3cc(OC)c(OC)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3	ZINC000000602581	206247775	/nfs/dbraw/zinc/24/77/75/206247775.db2.gz	SAXAYHMYYCKQFS-UHFFFAOYSA-N	0	0	391.379	3.145	1	30		GGEFRN
C#CCNC(=O)C1=C[C@H](c2csc3ccccc32)[C@@H](CCCO)[C@H](OCC)O1	ZINC000013656558	206247779	/nfs/dbraw/zinc/24/77/79/206247779.db2.gz	QEAHGRLXCGLYAP-HYFFOGBASA-N	0	0	399.512	3.400	3	30		GGEFRN
Cn1c(-c2cccc(F)c2)nc2c1nc(C#CC1(O)CCCCCC1)nc2N	ZINC000013861459	206247825	/nfs/dbraw/zinc/24/78/25/206247825.db2.gz	WGYABTABLJZAOC-UHFFFAOYSA-N	0	0	379.439	3.188	1	30		GGEFRN
C#CCNC(=[NH2+])c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)[O-])CC3)cc1	ZINC000001545272	206248081	/nfs/dbraw/zinc/24/80/81/206248081.db2.gz	QAFIKBJSAZTLCJ-HNNXBMFYSA-N	0	0	389.455	3.067	1	30		GGEFRN
COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc3ccccc3c2)C(=O)NO)cc1	ZINC000001485906	206384156	/nfs/dbraw/zinc/38/41/56/206384156.db2.gz	ZBIYSEFCPUXCRC-OAQYLSRUSA-N	0	0	399.468	3.129	1	30		GGEFRN
COc1ccc(CCn2c(SCC#N)nc3ccsc3c2=O)cc1OC	ZINC000002909197	206445123	/nfs/dbraw/zinc/44/51/23/206445123.db2.gz	YCUNVVXATIWMRV-UHFFFAOYSA-N	0	0	387.486	3.334	1	30		GGEFRN
COC(=O)c1cn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c2ccccc12	ZINC000003783789	206494228	/nfs/dbraw/zinc/49/42/28/206494228.db2.gz	VJLINFRULBCDQM-UXHICEINSA-N	0	0	376.412	3.421	1	30		GGEFRN
C=C(C)CNc1ncnc2sc3c(ncn(-c4ccc(OC)cc4)c3=O)c21	ZINC000071296072	209110989	/nfs/dbraw/zinc/11/09/89/209110989.db2.gz	MTWUOOXRRZRVAE-UHFFFAOYSA-N	0	0	379.445	3.387	1	30		GGEFRN
CCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2s1	ZINC000014140601	207012856	/nfs/dbraw/zinc/01/28/56/207012856.db2.gz	VECLHVVFVIYQMM-GVDBMIGSSA-N	0	0	380.510	3.002	1	30		GGEFRN
Cc1ccccc1C(C#N)=C(NNC(N)=S)C(=O)Nc1c(C)cccc1C	ZINC000017195662	207086656	/nfs/dbraw/zinc/08/66/56/207086656.db2.gz	GQZNNBHFTBPONK-MANHQWRXSA-N	0	0	379.489	3.047	1	30		GGEFRN
CCCCOc1ccc2nc(NC(=O)c3csc(NC(=N)N)n3)sc2c1	ZINC000026150987	207310345	/nfs/dbraw/zinc/31/03/45/207310345.db2.gz	VEDUWHQSWSKRBI-UHFFFAOYSA-N	0	0	390.494	3.089	1	30		GGEFRN
Cc1nc2c(s1)C(=O)C=C(Nc1ccc(I)cc1)C2=O	ZINC000027525392	207326143	/nfs/dbraw/zinc/32/61/43/207326143.db2.gz	GEPGTRXJMIXSCB-UHFFFAOYSA-N	0	0	396.209	3.431	1	30		GGEFRN
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1CC[C@@]2(C)[C@]12CO2	ZINC000027637570	207329020	/nfs/dbraw/zinc/32/90/20/207329020.db2.gz	GACZVGNZIYTCAY-RLFCDOPRSA-N	0	0	392.492	3.180	1	30		GGEFRN
CCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1	ZINC000028569978	207345042	/nfs/dbraw/zinc/34/50/42/207345042.db2.gz	LVEKKKOEMDTYBD-UHFFFAOYSA-N	0	0	390.412	3.063	1	30		GGEFRN
C[C@@]1(C(=O)Nc2cc(C(F)(F)F)c(C#N)cc2C#N)C=C(C(F)(F)F)NN1	ZINC000028710480	207347211	/nfs/dbraw/zinc/34/72/11/207347211.db2.gz	GTWZPMGSBUYYMA-ZDUSSCGKSA-N	0	0	389.259	3.058	1	30		GGEFRN
CCOC(=O)/C=C/c1c(C)nc2n(c1=O)[C@@H](C)CC/C2=N\Nc1ccccc1	ZINC000028257720	207338858	/nfs/dbraw/zinc/33/88/58/207338858.db2.gz	LZKJZMXHJVQPKE-GYUFHTNHSA-N	0	0	380.448	3.299	1	30		GGEFRN
Cc1c(NC(=O)c2cccc(COc3ccccc3)n2)cccc1C(=O)NO	ZINC000028467148	207342975	/nfs/dbraw/zinc/34/29/75/207342975.db2.gz	YQIPMHVLXNHGAS-UHFFFAOYSA-N	0	0	377.400	3.340	1	30		GGEFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccccc2c1	ZINC000028871268	207349083	/nfs/dbraw/zinc/34/90/83/207349083.db2.gz	SDAGGAYSPROREN-UDWIEESQSA-N	0	0	384.417	3.106	1	30		GGEFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cn(C)c2ccccc12	ZINC000028871188	207349488	/nfs/dbraw/zinc/34/94/88/207349488.db2.gz	CYGPZGPUQYTDIU-YBFXNURJSA-N	0	0	386.433	3.050	1	30		GGEFRN
CCOc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2	ZINC000028826223	207350208	/nfs/dbraw/zinc/35/02/08/207350208.db2.gz	XJXHPSGVFNTZKC-UHFFFAOYSA-N	0	0	383.408	3.332	1	30		GGEFRN
CN=C(Nc1ccc(C#N)c(C(F)(F)F)c1)[C@]1(C)C=C(C(F)(F)F)NN1	ZINC000028821056	207350244	/nfs/dbraw/zinc/35/02/44/207350244.db2.gz	WADHXQUGXSYCSH-ZDUSSCGKSA-N	0	0	377.292	3.497	1	30		GGEFRN
COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)CC(C)C)cc1OC1CCCC1	ZINC000029389573	207360403	/nfs/dbraw/zinc/36/04/03/207360403.db2.gz	PYGGWLWYZUEZDS-MRXNPFEDSA-N	0	0	399.509	3.101	1	30		GGEFRN
CCO/N=C/c1ccc2[nH]c3c(c2c1)c1c(c2c3CCc3nn(C)cc3-2)C(=O)NC1	ZINC000029041251	207352384	/nfs/dbraw/zinc/35/23/84/207352384.db2.gz	LFLAFTJOXJJWMU-YCPBAFNGSA-N	0	0	399.454	3.434	1	30		GGEFRN
CC(C)(C)Cn1c(Cc2ccc(NS(C)(=O)=O)cc2)cc2cnc(C#N)nc21	ZINC000028958221	207354161	/nfs/dbraw/zinc/35/41/61/207354161.db2.gz	WFNRSIKLRUTKMJ-UHFFFAOYSA-N	0	0	397.504	3.311	1	30		GGEFRN
CN(C)c1cccc2c1cccc2S(=O)(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	ZINC000029043212	207354168	/nfs/dbraw/zinc/35/41/68/207354168.db2.gz	DSGYLTUOQVLKCL-DEDYPNTBSA-N	0	0	398.444	3.126	1	30		GGEFRN
CN(C)c1ccc(/C=N/NS(=O)(=O)c2cccc3c2cccc3N(C)C)cc1	ZINC000029043214	207354217	/nfs/dbraw/zinc/35/42/17/207354217.db2.gz	BIVJPNJFQCIYJN-PXLXIMEGSA-N	0	0	396.516	3.284	1	30		GGEFRN
COC(=O)[C@]1(c2cccc(OCc3ccc4ccccc4c3)c2)C[C@H]1C(=O)NO	ZINC000029135310	207357307	/nfs/dbraw/zinc/35/73/07/207357307.db2.gz	RBSUCNUKTNDLBX-REWPJTCUSA-N	0	0	391.423	3.355	1	30		GGEFRN
N=C(N)Nc1nc(C(=O)Nc2nc3cc(Cl)c(Cl)cc3s2)cs1	ZINC000029570849	207364867	/nfs/dbraw/zinc/36/48/67/207364867.db2.gz	ZEOVIMJQHZIHHM-UHFFFAOYSA-N	0	0	387.277	3.217	1	30		GGEFRN
CS(=O)(=O)O[C@H]1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1	ZINC000034229525	207467004	/nfs/dbraw/zinc/46/70/04/207467004.db2.gz	SZGLHSXCKPBUQC-NSHDSACASA-N	0	0	385.894	3.048	1	30		GGEFRN
CO/N=C1\c2ccncc2N(Cc2nc3ccccc3n2CCCCF)C1=O	ZINC000042989849	207628675	/nfs/dbraw/zinc/62/86/75/207628675.db2.gz	UMHGEVBTISKYKG-LYBHJNIJSA-N	0	0	381.411	3.078	1	30		GGEFRN
Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(Br)cc1)C(=O)N2	ZINC000040918387	207614071	/nfs/dbraw/zinc/61/40/71/207614071.db2.gz	FHXUDTSCFAGGQF-UHFFFAOYSA-N	0	0	389.278	3.400	1	30		GGEFRN
COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2ccc(F)cc2)CC1	ZINC000072185434	207989294	/nfs/dbraw/zinc/98/92/94/207989294.db2.gz	KPVAKMCUOIVJOU-NKFKGCMQSA-N	0	0	387.411	3.342	1	30		GGEFRN
COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3Cl)cc1OC	ZINC000072175306	207987309	/nfs/dbraw/zinc/98/73/09/207987309.db2.gz	BQTUQQHIXRSNKZ-UHFFFAOYSA-N	0	0	381.167	3.439	1	30		GGEFRN
Clc1cc(-c2nc3ccccn3c2C=NNC2=NCCN2)c(Cl)s1	ZINC000073067708	208032571	/nfs/dbraw/zinc/03/25/71/208032571.db2.gz	ZEDGGXNENVOOSF-DNTJNYDQSA-N	0	0	379.276	3.252	1	30		GGEFRN
C/C(=N/NC(=S)Nc1cccc(I)c1)c1ccccn1	ZINC000084653573	208095437	/nfs/dbraw/zinc/09/54/37/208095437.db2.gz	NOHGJWJQBAAVFP-ZDLGFXPLSA-N	0	0	396.257	3.397	1	30		GGEFRN
C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1	ZINC000095552480	208232177	/nfs/dbraw/zinc/23/21/77/208232177.db2.gz	DPGSGMKMVPXXPU-NUEKZKHPSA-N	0	0	396.466	3.026	1	30		GGEFRN
CCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	ZINC000095587555	208236608	/nfs/dbraw/zinc/23/66/08/208236608.db2.gz	QIQBZAGIWZMJJI-UHFFFAOYSA-N	0	0	380.462	3.352	1	30		GGEFRN
CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cccc(OC)c3)c2C)C1=O	ZINC000095592702	208236993	/nfs/dbraw/zinc/23/69/93/208236993.db2.gz	YQDMAZSOUNZYNO-YBFXNURJSA-N	0	0	380.444	3.453	1	30		GGEFRN
O=C1C=C[C@@]2(C=C1Cl)OC[C@@H](c1cccc(I)c1)O2	ZINC000096916797	208328383	/nfs/dbraw/zinc/32/83/83/208328383.db2.gz	BXDYYRNLOHCNLY-UONOGXRCSA-N	0	0	388.588	3.337	1	30		GGEFRN
O=C1C(=O)C(Cl)=C2OC[C@H](n3cc(-c4ccccc4)nn3)c3cccc1c32	ZINC000096934573	208329786	/nfs/dbraw/zinc/32/97/86/208329786.db2.gz	SHUXNSNSUAWQJS-HNNXBMFYSA-N	0	0	377.787	3.238	1	30		GGEFRN
N#Cc1cccc(CN2c3cccn3S(=O)(=O)N(Cc3ccccc3)C2=O)c1	ZINC000096938783	208331332	/nfs/dbraw/zinc/33/13/32/208331332.db2.gz	WPGNWXPAXQPSCI-UHFFFAOYSA-N	0	0	392.440	3.095	1	30		GGEFRN
COc1cc(/C=C/C(=O)c2cc3cc(O)ccc3oc2=O)cc(OC)c1OC	ZINC000096937767	208332116	/nfs/dbraw/zinc/33/21/16/208332116.db2.gz	KUWUQQLAPHZZES-GQCTYLIASA-N	0	0	382.368	3.421	1	30		GGEFRN
CC(C)[C@H](C(=O)OC(C)(C)C)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000096901771	208325470	/nfs/dbraw/zinc/32/54/70/208325470.db2.gz	IJRNJILITQTTQC-QRVBRYPASA-N	0	0	388.508	3.429	1	30		GGEFRN
CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5cccc(F)c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O	ZINC000096906638	208327188	/nfs/dbraw/zinc/32/71/88/208327188.db2.gz	JBCWXFLOLCJZRY-MBKCZMESSA-N	0	0	381.403	3.486	1	30		GGEFRN
CS(=O)(=O)c1ccc(-c2cccc([C@@H]3COC4(C=CC(=O)C=C4)O3)c2)cc1	ZINC000096916830	208327255	/nfs/dbraw/zinc/32/72/55/208327255.db2.gz	TYYRMBXTSJLKGU-FQEVSTJZSA-N	0	0	382.437	3.236	1	30		GGEFRN
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C	ZINC000096921687	208327511	/nfs/dbraw/zinc/32/75/11/208327511.db2.gz	ZECIXPXSTBBHEA-UHFFFAOYSA-N	0	0	379.399	3.325	1	30		GGEFRN
CCOC(=O)[C@H](Cc1ccccc1)NC1=C(Cl)C(=O)c2ccccc2C1=O	ZINC000101104511	208388536	/nfs/dbraw/zinc/38/85/36/208388536.db2.gz	IZOITMSEMANYEA-INIZCTEOSA-N	0	0	383.831	3.280	1	30		GGEFRN
C=C1C[C@H]2O[C@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@H]4[C@@H](C)CO[C@@]3(C)CCC1=O	ZINC000101693716	208394911	/nfs/dbraw/zinc/39/49/11/208394911.db2.gz	RPKHAXXJGNCVSE-PKIFAQAOSA-N	0	0	376.493	3.308	1	30		GGEFRN
C/C=C/[C@@H]1C(C)=C[C@@H]2CC[C@@H](C)C[C@@H]2[C@]1(C)C(=O)C1C(=O)[C@@H](CO)N(C)C1=O	ZINC000101834759	208399516	/nfs/dbraw/zinc/39/95/16/208399516.db2.gz	JKLSVNLLSFWULH-CFIQXEJASA-N	0	0	387.520	3.411	1	30		GGEFRN
CC(=CC(=O)Nc1nnc(-c2ccc(O)cc2)s1)Nc1ccc([N+](=O)[O-])cn1	ZINC000103193923	208417402	/nfs/dbraw/zinc/41/74/02/208417402.db2.gz	YIMIPYRQUXYBPM-VXLYETTFSA-N	0	0	398.404	3.335	1	30		GGEFRN
COc1ccc([C@H]2SCC(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1	ZINC000103175341	208417692	/nfs/dbraw/zinc/41/76/92/208417692.db2.gz	AQHCFXLRZRKIPE-GOSISDBHSA-N	0	0	387.848	3.279	1	30		GGEFRN
C=CCNC(=S)Nc1ccc(NS(C)(=O)=O)c(Oc2ccccc2)c1	ZINC000042921102	209095746	/nfs/dbraw/zinc/09/57/46/209095746.db2.gz	VMHGSTCCYOPKNX-UHFFFAOYSA-N	0	0	377.491	3.323	1	30		GGEFRN
CC#C[C@@H]1C[C@@H]2c3c[nH]nc3C[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1	ZINC000045260662	209095412	/nfs/dbraw/zinc/09/54/12/209095412.db2.gz	IWPLJEVPDSNRHR-XAYKYTGQSA-N	0	0	375.881	3.153	1	30		GGEFRN
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)C(=C)CC[C@H]2OC(C)=O	ZINC000045506271	209095601	/nfs/dbraw/zinc/09/56/01/209095601.db2.gz	FKJVUNAVIADAQC-UQXDBHSJSA-N	0	0	392.492	3.225	1	30		GGEFRN
CN1C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12	ZINC000040812829	209094395	/nfs/dbraw/zinc/09/43/95/209094395.db2.gz	KBDBECGVTNGPEN-PLOVCHRTSA-N	0	0	385.548	3.133	1	30		GGEFRN
C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C)(C[C@@H](OC(C)=O)[C@H]3C(C)(C)CC[C@H](O)[C@]23C)O1	ZINC000040409381	209094074	/nfs/dbraw/zinc/09/40/74/209094074.db2.gz	WGDVDWPPNILGMG-GJLUKNDPSA-N	0	0	378.509	3.434	1	30		GGEFRN
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](OC(C)=O)CCC(=C)[C@H]3[C@@H](OC(=O)/C(C)=C/C)[C@H]12	ZINC000040393053	209093753	/nfs/dbraw/zinc/09/37/53/209093753.db2.gz	KEZSKLRXKBNYBG-BYVBUPAYSA-N	0	0	388.460	3.270	1	30		GGEFRN
N#Cc1ccc(C(F)(F)F)nc1N1CCN(C(=O)Nc2ccccc2)CC1	ZINC000071281879	136165472	/nfs/dbraw/zinc/16/54/72/136165472.db2.gz	UACJERAJDGURMU-UHFFFAOYSA-N	0	0	375.354	3.326	1	30		GGEFRN
N#Cc1nc(N(c2ccccc2F)C2CCCCC2)nc(N2CCOCC2)n1	ZINC000096928161	136187788	/nfs/dbraw/zinc/18/77/88/136187788.db2.gz	DVJXUQCIGVUWTD-UHFFFAOYSA-N	0	0	382.443	3.190	1	30		GGEFRN
CNC1=C(N(C(C)=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	ZINC000100437317	564914730	/nfs/dbraw/zinc/91/47/30/564914730.db2.gz	GNKWCHIIQXJAPH-UHFFFAOYSA-N	0	0	399.244	3.312	3	30		GGEFRN
CO/N=C/c1c(N)ncnc1Nc1ccc2c(c1)CCN2Cc1cccc(F)c1	ZINC000029044431	581096131	/nfs/dbraw/zinc/09/61/31/581096131.db2.gz	IHENPELYHGNHBT-KBKYJPHKSA-N	0	0	392.438	3.485	1	30		GGEFRN
Cc1ccc(NC(=O)/C(=N\NC(N)=S)[C@H](C#N)c2ccccc2C)cc1C	ZINC000017191861	210206650	/nfs/dbraw/zinc/20/66/50/210206650.db2.gz	HUKGSFITHFXNIA-KJCFGCQTSA-N	0	0	379.489	3.047	1	30		GGEFRN
CCOCN1c2cc(F)ccc2N2CCC(=O)C(C(=O)Nc3cccs3)=C12	ZINC000013817227	210091424	/nfs/dbraw/zinc/09/14/24/210091424.db2.gz	SOBWEYAPHDCRFJ-UHFFFAOYSA-N	0	0	387.436	3.331	1	30		GGEFRN
O=C(NO)[C@H](Cc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2	ZINC000013606209	210073234	/nfs/dbraw/zinc/07/32/34/210073234.db2.gz	MNJDGHLVULNYSC-QGZVFWFLSA-N	0	0	389.407	3.065	1	30		GGEFRN
N#Cc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)cc1	ZINC000013601678	210070502	/nfs/dbraw/zinc/07/05/02/210070502.db2.gz	ZOQPAYLJRHTLQQ-NRFANRHFSA-N	0	0	380.407	3.104	1	30		GGEFRN
O=C1ON(S(=O)(=O)c2ccc3ccccc3c2)C(=O)/C1=C/c1ccc(F)cc1	ZINC000013479518	210062604	/nfs/dbraw/zinc/06/26/04/210062604.db2.gz	JNHIZEAYKAKTRH-WQRHYEAKSA-N	0	0	397.383	3.052	1	30		GGEFRN
C[C@](O)(CCOc1c2ccoc2cc2oc(=O)ccc21)C1=CC(=O)C(C)(C)O1	ZINC000013460466	291125227	/nfs/dbraw/zinc/12/52/27/291125227.db2.gz	XMZIWYVGSYCTAV-NRFANRHFSA-N	0	0	384.384	3.321	1	30	biogenic,in-vitro	GGEFRN
C=C(C)CNC(=O)C(C)(C)[C@@H]1C=C[C@]2(COCOC)[C@@H](C=C(C)C[C@@H]2O)C1	ZINC000084704019	209234389	/nfs/dbraw/zinc/23/43/89/209234389.db2.gz	QIGHDAFCAFANST-GHDARCQNSA-N	0	0	377.525	3.215	1	30		GGEFRN
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(C#N)cc3[nH]2)CC1	ZINC000005963015	209232869	/nfs/dbraw/zinc/23/28/69/209232869.db2.gz	UPIYXGWFALWDAQ-UHFFFAOYSA-N	0	0	388.475	3.217	1	30		GGEFRN
CN1C(=O)C=C[C@@]2(C)[C@H]1CC[C@H]1[C@H]3CC[C@@](O)(C#CCCCO)[C@@]3(C)CC[C@@H]12	ZINC000169366597	209184851	/nfs/dbraw/zinc/18/48/51/209184851.db2.gz	KBDBECGVTNGPEN-FDTBGVKSSA-N	0	0	385.548	3.133	1	30		GGEFRN
C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C/[C@@H](C)C1	ZINC000169367899	209184014	/nfs/dbraw/zinc/18/40/14/209184014.db2.gz	CGUZQJIBCFQKJK-OTVTVBQTSA-N	0	0	384.900	3.292	1	30		GGEFRN
CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12	ZINC000169289989	209183780	/nfs/dbraw/zinc/18/37/80/209183780.db2.gz	FPBZYYUMJANNLN-PLOVCHRTSA-N	0	0	387.564	3.357	1	30		GGEFRN
CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2CO)s1	ZINC000028821893	209180924	/nfs/dbraw/zinc/18/09/24/209180924.db2.gz	OMFHWMCQIMSSCM-CQSZACIVSA-N	0	0	388.489	3.339	1	30		GGEFRN
COc1ccc(-n2nc(C#C[C@H](C)N(O)C(N)=O)cc2-c2ccc(C)cc2)cc1	ZINC000028098308	209180983	/nfs/dbraw/zinc/18/09/83/209180983.db2.gz	YZGUSJRDXUSEBT-INIZCTEOSA-N	0	0	390.443	3.366	1	30		GGEFRN
Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1ccc(Cl)cc1	ZINC000028646572	209181174	/nfs/dbraw/zinc/18/11/74/209181174.db2.gz	OWEXMEXQPHQESZ-UHFFFAOYSA-N	0	0	391.862	3.011	1	30		GGEFRN
C#CCN1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@@H]2[C@@H]1c1ccccc1	ZINC000029308182	209180830	/nfs/dbraw/zinc/18/08/30/209180830.db2.gz	XXTJSCZDJAZXOP-FIEBPNJBSA-N	0	0	376.481	3.161	1	30		GGEFRN
NC(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1	ZINC000029133267	209180706	/nfs/dbraw/zinc/18/07/06/209180706.db2.gz	IHAOAKQKZVQAQJ-UHFFFAOYSA-N	0	0	393.446	3.138	1	30		GGEFRN
Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(NS(C)(=O)=O)cc2)n1	ZINC000029125920	209180711	/nfs/dbraw/zinc/18/07/11/209180711.db2.gz	LEVYARFEOGGFPR-UHFFFAOYSA-N	0	0	393.390	3.433	1	30		GGEFRN
Nc1nc(C#C[C@@H](O)c2csc3ccccc32)cn2nc(-c3ccco3)nc12	ZINC000028356029	209180293	/nfs/dbraw/zinc/18/02/93/209180293.db2.gz	JQHMGMXEOHYYOA-OAHLLOKOSA-N	0	0	387.424	3.266	1	30		GGEFRN
C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1ccc(OCCOC)cc1-2	ZINC000095601938	212067728	/nfs/dbraw/zinc/06/77/28/212067728.db2.gz	VHINIQCUJFGLBJ-UHFFFAOYSA-N	0	0	383.492	3.387	1	30		GGEFRN
C=CCn1c(-c2cc3c(cc2C=O)OCO3)cc2ccc(OC)c(OC)c2c1=O	ZINC000072113771	212058807	/nfs/dbraw/zinc/05/88/07/212058807.db2.gz	IJUFYMRZNKQBDL-UHFFFAOYSA-N	0	0	393.395	3.413	1	30		GGEFRN
C#CCNc1ncnc2sc3c(ncn(-c4ccc5ncsc5c4)c3=O)c21	ZINC000071295286	212056584	/nfs/dbraw/zinc/05/65/84/212056584.db2.gz	GOBYERFJMNPSFY-UHFFFAOYSA-N	0	0	390.453	3.045	1	30		GGEFRN
C=C(C)CNc1ccnc2sc3c(ncn(-c4ccc5c(c4)OCO5)c3=O)c21	ZINC000071282419	212056738	/nfs/dbraw/zinc/05/67/38/212056738.db2.gz	DYIGNEBNVYLHGK-UHFFFAOYSA-N	0	0	392.440	3.134	1	30		GGEFRN
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(C)=O	ZINC000049051836	212056325	/nfs/dbraw/zinc/05/63/25/212056325.db2.gz	DAQJZMZCFFUHCO-YZYBVCOZSA-N	0	0	390.476	3.455	1	30	biogenic,in-vitro	GGEFRN
Cc1cn2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2c(C#Cc2ccsc2)n1	ZINC000029124908	209179405	/nfs/dbraw/zinc/17/94/05/209179405.db2.gz	FSLBECRQRSQGBO-IYBDPMFKSA-N	0	0	379.485	3.353	1	30		GGEFRN
CC#Cc1c2[nH]nc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2ccc1OC	ZINC000028604259	209179557	/nfs/dbraw/zinc/17/95/57/209179557.db2.gz	HSNDSZHCCGPCKL-UHFFFAOYSA-N	0	0	380.400	3.200	1	30		GGEFRN
CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccccc3)nn2)O1	ZINC000040896756	212041979	/nfs/dbraw/zinc/04/19/79/212041979.db2.gz	POSLJENSVYZFAY-RPHTVSPISA-N	0	0	394.519	3.337	1	30		GGEFRN
C=C1C[C@@H]2O[C@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@@H]4[C@@H](C)CO[C@@]3(C)CC[C@H]1O	ZINC000040866232	212042104	/nfs/dbraw/zinc/04/21/04/212042104.db2.gz	YRPPVUYTLWMKBK-TZWOWVGLSA-N	0	0	378.509	3.100	1	30		GGEFRN
C=C1C[C@@H]2O[C@H]3[C@@H]4[C@H]2[C@H](OC(C)=O)[C@H](C)C[C@@H]4[C@@H](C)CO[C@@]3(C)CC[C@@H]1O	ZINC000040392654	212041165	/nfs/dbraw/zinc/04/11/65/212041165.db2.gz	YRPPVUYTLWMKBK-JJNKPPRJSA-N	0	0	378.509	3.100	1	30		GGEFRN
C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	ZINC000027554862	209178705	/nfs/dbraw/zinc/17/87/05/209178705.db2.gz	ZKZMDXUDDJYAIB-VAHRBOLPSA-N	0	0	378.509	3.434	1	30		GGEFRN
CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@@H]3CC[C@@H]12	ZINC000026004634	209178587	/nfs/dbraw/zinc/17/85/87/209178587.db2.gz	FPBZYYUMJANNLN-LBYRQTAISA-N	0	0	387.564	3.357	1	30		GGEFRN
C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1	ZINC000027554860	209177837	/nfs/dbraw/zinc/17/78/37/209177837.db2.gz	ZKZMDXUDDJYAIB-QZLKPZJXSA-N	0	0	378.509	3.434	1	30		GGEFRN
CN1C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@H]3CC[C@H]12	ZINC000026002614	209177260	/nfs/dbraw/zinc/17/72/60/209177260.db2.gz	KBDBECGVTNGPEN-LMWRQSBWSA-N	0	0	385.548	3.133	1	30		GGEFRN
CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#CCCCO)[C@H]3CC[C@H]12	ZINC000026004651	209175519	/nfs/dbraw/zinc/17/55/19/209175519.db2.gz	FPBZYYUMJANNLN-LMWRQSBWSA-N	0	0	387.564	3.357	1	30		GGEFRN
C#C/C=C(\c1ccccc1)c1cc2c(cc1F)nc(N)n2S(=O)(=O)C(C)C	ZINC000000838587	209166092	/nfs/dbraw/zinc/16/60/92/209166092.db2.gz	LEOVSGGLBVOTQU-OVCLIPMQSA-N	0	0	383.448	3.409	1	30		GGEFRN
C=CCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCC=C	ZINC000012477620	209164853	/nfs/dbraw/zinc/16/48/53/209164853.db2.gz	REWDFCVZQQTTPA-UHFFFAOYSA-N	0	0	393.415	3.077	3	30		GGEFRN
C#CCNC(=O)C1=C[C@@H](c2csc3ccccc32)[C@H](CCCO)[C@@H](OCC)O1	ZINC000013656543	209164358	/nfs/dbraw/zinc/16/43/58/209164358.db2.gz	QEAHGRLXCGLYAP-JKSBSHDWSA-N	0	0	399.512	3.400	3	30		GGEFRN
C=C1CCN([C@@H](CC(C)C)C(=O)N2CCCC2)S(=O)(=O)c2ccccc21	ZINC000012479187	209163579	/nfs/dbraw/zinc/16/35/79/209163579.db2.gz	WMCOXGCWOFOXRP-SFHVURJKSA-N	0	0	376.522	3.131	3	30		GGEFRN
C#CCOc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)ccc1OC	ZINC000101895541	209139719	/nfs/dbraw/zinc/13/97/19/209139719.db2.gz	RMXLOZBISNPHAP-HXUWFJFHSA-N	0	0	391.379	3.454	1	30		GGEFRN
O=C(O[C@H]1C#CCSCC#C/C=C\1)c1ccc2c(c1)C(=O)c1ccccc1C2=O	ZINC000006004660	209142121	/nfs/dbraw/zinc/14/21/21/209142121.db2.gz	HPDKUMPHBWGGBY-ZTSSLWBESA-N	0	0	398.439	3.297	1	30		GGEFRN
C#C/C=C(/c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1)c1cccc(F)c1	ZINC000006278184	209141908	/nfs/dbraw/zinc/14/19/08/209141908.db2.gz	IPVMMNCOFMYPFF-UBKPWBPPSA-N	0	0	383.448	3.409	1	30		GGEFRN
Cc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1	ZINC000066252246	209135379	/nfs/dbraw/zinc/13/53/79/209135379.db2.gz	GRKAFAIQXCQNBM-UHFFFAOYSA-N	0	0	382.467	3.147	1	30		GGEFRN
C[C@]12CC[C@@H]3c4ccc(O)cc4/C(=N\N4C(=N)SCC4=O)C[C@H]3[C@@H]1CC[C@@H]2O	ZINC000169323979	211635416	/nfs/dbraw/zinc/63/54/16/211635416.db2.gz	PKCKNJXHPDUORF-NAQMANCOSA-N	0	0	399.516	3.281	1	30		GGEFRN
COCCCOc1cccc([C@H]2NC(=S)N=C3c4ccccc4C(=O)C32)c1	ZINC000101466576	211399995	/nfs/dbraw/zinc/39/99/95/211399995.db2.gz	DTVXBNDIMDRBBV-GOSISDBHSA-N	0	0	380.469	3.228	1	30	in-vivo	GGEFRN
CC(=O)NC1=CC(=O)c2ccc(-c3[nH]ccc4c5ccccc5nc3-4)nc2C1=O	ZINC000101033397	211394333	/nfs/dbraw/zinc/39/43/33/211394333.db2.gz	MBSBKIGHTQEZBM-UHFFFAOYSA-N	0	0	382.379	3.129	1	30		GGEFRN
CCNC1=C(NC(=O)c2cc(OC)cc(OC)c2)C(=O)c2ccccc2C1=O	ZINC000100788097	211392745	/nfs/dbraw/zinc/39/27/45/211392745.db2.gz	GTXCQJKZKHYAQT-OQKWZONESA-N	0	0	380.400	3.018	1	30		GGEFRN
CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCCc1ccccc1	ZINC000096934292	211352908	/nfs/dbraw/zinc/35/29/08/211352908.db2.gz	OSGSDDYIACXJCX-ACCUITESSA-N	0	0	377.444	3.110	1	30		GGEFRN
CC(C)c1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1	ZINC000096934294	211351794	/nfs/dbraw/zinc/35/17/94/211351794.db2.gz	SDVRJMHVMXPKQZ-PKNBQFBNSA-N	0	0	377.444	3.281	1	30		GGEFRN
COc1ccc(C2=NO[C@]3(C2)C(=O)O[C@@H]2C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]23)cc1	ZINC000096906639	211350790	/nfs/dbraw/zinc/35/07/90/211350790.db2.gz	OCFYALVTQHAIBC-AAEGSUEWSA-N	0	0	393.439	3.356	1	30		GGEFRN
O=C1C=C[C@]2(C=C1Cl)OC[C@H](c1cccc(I)c1)O2	ZINC000096916803	211350479	/nfs/dbraw/zinc/35/04/79/211350479.db2.gz	BXDYYRNLOHCNLY-KGLIPLIRSA-N	0	0	388.588	3.337	1	30		GGEFRN
CC(C)NC(=O)N1[C@@H](C#N)[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@H]1CO	ZINC000095604027	211282926	/nfs/dbraw/zinc/28/29/26/211282926.db2.gz	FHQNTJUBGIRGFL-BHDDXSALSA-N	0	0	379.504	3.389	1	30		GGEFRN
N#C[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Cc1ccccn1	ZINC000095798357	211282991	/nfs/dbraw/zinc/28/29/91/211282991.db2.gz	VGPMJAQMNIESMC-LSQMVHIFSA-N	0	0	399.494	3.045	1	30		GGEFRN
CS(=O)(=O)Nc1cccc(-c2cc(-c3cccc(F)c3)c(C#N)c(N)n2)c1	ZINC000095592623	211281064	/nfs/dbraw/zinc/28/10/64/211281064.db2.gz	JTRFORKMIGOCFI-UHFFFAOYSA-N	0	0	382.420	3.380	1	30		GGEFRN
COc1ccc(-c2cc(-c3cccc(NS(C)(=O)=O)c3)nc(N)c2C#N)cc1	ZINC000095586860	211280625	/nfs/dbraw/zinc/28/06/25/211280625.db2.gz	QOMQBMRBVJIEGL-UHFFFAOYSA-N	0	0	394.456	3.250	1	30		GGEFRN
CCOC(=O)C1=C(C)NC(=Cc2cnn(-c3ccccc3C(F)(F)F)c2)C1=O	ZINC000095586360	211280491	/nfs/dbraw/zinc/28/04/91/211280491.db2.gz	ASYPKXPVTQNELI-RIYZIHGNSA-N	0	0	391.349	3.241	1	30		GGEFRN
N#Cc1cccnc1C(=O)N[C@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1	ZINC000095592756	211280301	/nfs/dbraw/zinc/28/03/01/211280301.db2.gz	SFPHLFHZUAYDLI-SJORKVTESA-N	0	0	382.851	3.078	1	30		GGEFRN
O=C1CCCC2=C1[C@@H](c1n[nH]cc1Cl)N=C(Nc1nc3ccccc3o1)N2	ZINC000095568042	211279008	/nfs/dbraw/zinc/27/90/08/211279008.db2.gz	ORBGGGFENULXFO-INIZCTEOSA-N	0	0	382.811	3.324	1	30		GGEFRN
O=C(C=Cc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)c1ccc(F)cc1	ZINC000084733813	211174740	/nfs/dbraw/zinc/17/47/40/211174740.db2.gz	IFGPJOCZQHBGKS-BJMVGYQFSA-N	0	0	380.400	3.476	1	30		GGEFRN
CCCCCCCCSc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO	ZINC000084712065	211174194	/nfs/dbraw/zinc/17/41/94/211174194.db2.gz	KEKCSTVTNSHXFS-UVTDQMKNSA-N	0	0	391.541	3.077	1	30		GGEFRN
COc1cccc2cc(C(=O)Nc3c(C#N)ncn3-c3ccccc3)c(=N)oc21	ZINC000084714200	211174108	/nfs/dbraw/zinc/17/41/08/211174108.db2.gz	MWZSRENIWOXJIM-UHFFFAOYSA-N	0	0	385.383	3.231	1	30		GGEFRN
CCOC(=O)CNC(=S)N=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000084634702	211172441	/nfs/dbraw/zinc/17/24/41/211172441.db2.gz	QYHWSRLITRTLQM-UHFFFAOYSA-N	0	0	386.433	3.112	1	30		GGEFRN
O=C(/N=C/c1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCCCC1	ZINC000073169418	211125833	/nfs/dbraw/zinc/12/58/33/211125833.db2.gz	PXKHYFVPRUYTPD-OEAKJJBVSA-N	0	0	390.443	3.310	1	30		GGEFRN
COC1=CC(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])=CC(=O)C1=O	ZINC000073198292	211125839	/nfs/dbraw/zinc/12/58/39/211125839.db2.gz	HFQGAOXYGGQZPA-UHFFFAOYSA-N	0	0	378.340	3.458	1	30		GGEFRN
N#Cc1cccc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)c1	ZINC000072318118	211089632	/nfs/dbraw/zinc/08/96/32/211089632.db2.gz	BGANNJJIGKGAJT-UHFFFAOYSA-N	0	0	378.395	3.095	1	30		GGEFRN
CCCOc1ccc2nc(-c3ccc(OCCOC)c(OC)c3)c(C#N)n2n1	ZINC000072173155	211082117	/nfs/dbraw/zinc/08/21/17/211082117.db2.gz	LCXNQQPGNWARFN-UHFFFAOYSA-N	0	0	382.420	3.091	1	30		GGEFRN
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@@H]1c1ccccc1	ZINC000072124564	211071766	/nfs/dbraw/zinc/07/17/66/211071766.db2.gz	WKVAITJZJBYHQA-QGZVFWFLSA-N	0	0	390.896	3.427	1	30		GGEFRN
CC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3[C@H](/C=C(\C)C(=O)[C@@]2(O)C[C@@H]1C)C3(C)C	ZINC000072108922	211069147	/nfs/dbraw/zinc/06/91/47/211069147.db2.gz	UYGFMYCDFZUFFD-AHUQOVQWSA-N	0	0	376.493	3.044	1	30		GGEFRN
CC(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	ZINC000071340342	211046865	/nfs/dbraw/zinc/04/68/65/211046865.db2.gz	JBVFMIKHPRYXDF-UHFFFAOYSA-N	0	0	387.439	3.425	1	30		GGEFRN
CC1=C2OCCCCCN3c4ccc(Cl)cc4[C@](O)(C3=O)[C@]2(C)SC1=O	ZINC000071319268	211045386	/nfs/dbraw/zinc/04/53/86/211045386.db2.gz	NTVOMOYEEPUNQJ-MOPGFXCFSA-N	0	0	393.892	3.381	1	30		GGEFRN
CC1=C2OCCCCCN3c4ccc(Cl)cc4[C@@](O)(C3=O)[C@]2(C)SC1=O	ZINC000071319270	211045180	/nfs/dbraw/zinc/04/51/80/211045180.db2.gz	NTVOMOYEEPUNQJ-RTBURBONSA-N	0	0	393.892	3.381	1	30		GGEFRN
COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)c4ccccc4)n3n2)cc1	ZINC000049115673	210862223	/nfs/dbraw/zinc/86/22/23/210862223.db2.gz	NBXZRVOKYGLZDS-UHFFFAOYSA-N	0	0	399.414	3.323	1	30		GGEFRN
CCCCCCCCS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccccc1	ZINC000043706250	210809939	/nfs/dbraw/zinc/80/99/39/210809939.db2.gz	NHOFNSUYRWYMES-IBGZPJMESA-N	0	0	380.554	3.458	1	30		GGEFRN
CS(=O)(=O)O[C@@H]1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1	ZINC000034229524	210657364	/nfs/dbraw/zinc/65/73/64/210657364.db2.gz	SZGLHSXCKPBUQC-LLVKDONJSA-N	0	0	385.894	3.048	1	30		GGEFRN
O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3ccncc3)cc1)C2)NO	ZINC000028951913	210538235	/nfs/dbraw/zinc/53/82/35/210538235.db2.gz	IFRRSKDLVRTGSJ-XBXARRHUSA-N	0	0	385.423	3.423	1	30		GGEFRN
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2-c2ccccc2)nc1	ZINC000028883688	210536994	/nfs/dbraw/zinc/53/69/94/210536994.db2.gz	RYMUVBYHTHIZDZ-UHFFFAOYSA-N	0	0	392.362	3.228	1	30		GGEFRN
CCCCC[C@@H](O)c1c(C/C=C/CO)cc2c(c1OC)C(=O)C=C(OC)C2=O	ZINC000028369732	210527398	/nfs/dbraw/zinc/52/73/98/210527398.db2.gz	FRXKOACBPBYNTE-KXPUMZMLSA-N	0	0	388.460	3.309	1	30		GGEFRN
O=c1nc2n(-c3ccccc3)c3ccccc3nc-2c(=O)n1CCCCCS	ZINC000026161209	210492125	/nfs/dbraw/zinc/49/21/25/210492125.db2.gz	MNRKTFQXTOZXHW-UHFFFAOYSA-N	0	0	392.484	3.147	1	30		GGEFRN
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1	ZINC000027557744	221655843	/nfs/dbraw/zinc/65/58/43/221655843.db2.gz	IVDPZUHWAICFCI-LLVKDONJSA-N	0	0	392.799	3.176	1	30		GGEFRN
C[C@](O)(C[S@@](=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000028017395	221667129	/nfs/dbraw/zinc/66/71/29/221667129.db2.gz	CGVXZIKBTNOKCZ-SOKVYYICSA-N	0	0	396.390	3.074	1	30		GGEFRN
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccccc1)c1cccs1	ZINC000004965236	518740776	/nfs/dbraw/zinc/74/07/76/518740776.db2.gz	HSJDQRHOXOAPNE-KRWDZBQOSA-N	0	0	398.513	3.286	3	30		GGEFRN
CCCN1c2ccccc2/C(=N\OCC(=O)NC23CC4CC(CC(C4)C2)C3)C1=O	ZINC000013136953	519865538	/nfs/dbraw/zinc/86/55/38/519865538.db2.gz	SBWQYLUZBQMATM-NJNXFGOHSA-N	0	0	395.503	3.249	1	30		GGEFRN
CCNC(=S)NN=Cc1cc(Br)cc(Br)c1OC	ZINC000033286710	520204850	/nfs/dbraw/zinc/20/48/50/520204850.db2.gz	HMRIGSYVGFSWIH-UUASQNMZSA-N	0	0	395.120	3.449	1	30		GGEFRN
CCOC(=O)[C@]1(C)C(=NNc2cccc(Cl)c2)C(=O)C(=O)N1c1ccccc1	ZINC000102880755	521352155	/nfs/dbraw/zinc/35/21/55/521352155.db2.gz	QPHUIARYXQDTIZ-UZXYXVAJSA-N	0	0	399.834	3.046	3	30		GGEFRN
C[C@]12C[C@H](CC(C)(C)C1)N(C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1)C2	ZINC000003294661	525355550	/nfs/dbraw/zinc/35/55/50/525355550.db2.gz	QFHQNYNKVWEMBX-JTSKRJEESA-N	0	0	397.475	3.123	1	30		GGEFRN
C=C1COC(=O)[C@@]12C[C@@]1(C)[C@@H]([C@@H]2OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)CC[C@H]1C	ZINC000014407352	571705104	/nfs/dbraw/zinc/70/51/04/571705104.db2.gz	RLFYIIYBXGSPOM-BKLQDSKKSA-N	0	0	392.492	3.432	1	30	endogenous,in-man	GGEFRN
CC1(C)C=C2CC(=O)C3C(=O)[C@@H](c4cc5c(cc4O)OCO5)COC3=C2CO1	ZINC000095486014	291125226	/nfs/dbraw/zinc/12/52/26/291125226.db2.gz	LBNYHCZFGLCFNK-CYBMUJFWSA-N	0	0	384.384	3.009	1	30	biogenic,in-vitro	GGEFRN
C=CC[C@]12C[C@@]34OCOC3=CC(=O)[C@]14[C@H](C)[C@H]2c1cc2c(c(OC)c1)OCO2	ZINC000095913970	291124212	/nfs/dbraw/zinc/12/42/12/291124212.db2.gz	FQBJZTADXLWGBG-KSBVLXMOSA-N	0	0	382.412	3.320	1	30	biogenic,in-vitro	GGEFRN
COc1cc(C=CC(=O)CC(=O)C[C@@H](O)c2ccc(O)c(OC)c2)ccc1O	ZINC000103544440	291127830	/nfs/dbraw/zinc/12/78/30/291127830.db2.gz	HBIQXNIGKLGXTQ-BMIMBMKZSA-N	0	0	386.400	3.263	1	30	biogenic,in-vitro	GGEFRN
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2-n2cccn2)cc1	ZINC000001634457	212252479	/nfs/dbraw/zinc/25/24/79/212252479.db2.gz	UOFNOEFFNCNADQ-GOSISDBHSA-N	0	0	389.440	3.163	1	30		GGEFRN
CCOC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	ZINC000000592528	212164573	/nfs/dbraw/zinc/16/45/73/212164573.db2.gz	PPDXCJJGCZHNFV-LEWJYISDSA-N	0	0	380.444	3.201	1	30		GGEFRN
C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@@H]1OC(C)=O)[C@@H](c1ccc(O)c(OC)c1)[C@@H]2C	ZINC000038557831	212118985	/nfs/dbraw/zinc/11/89/85/212118985.db2.gz	ZCLWBGXLYWCXHJ-OEYDJLRNSA-N	0	0	386.444	3.358	1	30		GGEFRN
C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(SC)=C\[C@@H](C)C1	ZINC000169304761	212112605	/nfs/dbraw/zinc/11/26/05/212112605.db2.gz	LRQSUMUIBKNZKW-ZKISCFIXSA-N	0	0	396.549	3.416	1	30		GGEFRN
C=CCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1	ZINC000027305192	212107910	/nfs/dbraw/zinc/10/79/10/212107910.db2.gz	ALIRUNYFEMSZKR-IPMKNSEASA-N	0	0	390.480	3.089	1	30		GGEFRN
C=C[C@@]1(C)CC(=O)[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	ZINC000027554858	212107937	/nfs/dbraw/zinc/10/79/37/212107937.db2.gz	ZKZMDXUDDJYAIB-BSMDRJKDSA-N	0	0	378.509	3.434	1	30		GGEFRN
C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC	ZINC000026973831	212108012	/nfs/dbraw/zinc/10/80/12/212108012.db2.gz	YLQBSSFZOXXRNR-OTWHNJEPSA-N	0	0	388.508	3.053	1	30		GGEFRN
C=CCNC(=O)[C@@H](CCCCC)N(Cc1ccncc1)C(=O)c1cccnc1	ZINC000028952942	212110046	/nfs/dbraw/zinc/11/00/46/212110046.db2.gz	ACYDTSGNDXPNKC-HXUWFJFHSA-N	0	0	380.492	3.370	1	30		GGEFRN
C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(SC)=C/[C@@H](C)C1	ZINC000029232213	212110104	/nfs/dbraw/zinc/11/01/04/212110104.db2.gz	LRQSUMUIBKNZKW-MEAVKYDDSA-N	0	0	396.549	3.416	1	30		GGEFRN
C=CCNC(=O)[C@H](CCCCC)N(Cc1ccncc1)C(=O)c1cccnc1	ZINC000028952944	212109115	/nfs/dbraw/zinc/10/91/15/212109115.db2.gz	ACYDTSGNDXPNKC-FQEVSTJZSA-N	0	0	380.492	3.370	1	30		GGEFRN
COc1ccc(-n2nc(C#CCN(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1	ZINC000028105987	212109160	/nfs/dbraw/zinc/10/91/60/212109160.db2.gz	AYDNYRGVUVKXMA-UHFFFAOYSA-N	0	0	396.834	3.323	1	30		GGEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(C)cc2)cc1OC	ZINC000029126746	212109185	/nfs/dbraw/zinc/10/91/85/212109185.db2.gz	CIZNOOOBPLQBCG-QHCPKHFHSA-N	0	0	391.467	3.065	1	30		GGEFRN
O=c1[nH]c2ccc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)cc2s1	ZINC000028226109	212108910	/nfs/dbraw/zinc/10/89/10/212108910.db2.gz	HFNHAUYGBNSUGI-UHFFFAOYSA-N	0	0	396.487	3.150	1	30		GGEFRN
O=c1nc2c(ncn2Cc2ccccc2)c(C#CC2CC2)n1Cc1ccccc1	ZINC000027649084	212108418	/nfs/dbraw/zinc/10/84/18/212108418.db2.gz	NIOKNMHRUMHVKT-UHFFFAOYSA-N	0	0	380.451	3.451	1	30		GGEFRN
C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(-c4ccccc4)no3)ncn1-2	ZINC000013781520	212098777	/nfs/dbraw/zinc/09/87/77/212098777.db2.gz	HFBRXRSNOBFVKY-SFHVURJKSA-N	0	0	393.406	3.471	1	30		GGEFRN
C=C1CCN([C@H](C(=O)NCc2ccccc2)C(C)C)S(=O)(=O)c2ccccc21	ZINC000013660008	212098136	/nfs/dbraw/zinc/09/81/36/212098136.db2.gz	YAPFJQAAGSJKKN-NRFANRHFSA-N	0	0	398.528	3.435	3	30		GGEFRN
C#CCNC(=O)C1=C[C@H](c2csc3ccccc32)C[C@H](OCCCCO)O1	ZINC000013656554	212097814	/nfs/dbraw/zinc/09/78/14/212097814.db2.gz	GAWAPLQXTMGGJW-MGPUTAFESA-N	0	0	385.485	3.154	3	30		GGEFRN
C#CCNC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1	ZINC000013656408	212097782	/nfs/dbraw/zinc/09/77/82/212097782.db2.gz	LMFUITGIIYZKAL-IRLDBZIGSA-N	0	0	383.488	3.272	3	30		GGEFRN
O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)NO	ZINC000013604343	212097796	/nfs/dbraw/zinc/09/77/96/212097796.db2.gz	GZXWGEYOOXXBCB-NYYWCZLTSA-N	0	0	392.436	3.054	1	30		GGEFRN
Cn1c(-c2ccc(Cl)cc2)nc2c1nc(C#CC1(O)CCCCC1)nc2N	ZINC000013861453	212097592	/nfs/dbraw/zinc/09/75/92/212097592.db2.gz	LFMWMGADNPPIMY-UHFFFAOYSA-N	0	0	381.867	3.313	1	30		GGEFRN
C=CCNS(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(Cl)ccc2OC)c1	ZINC000006921116	212083134	/nfs/dbraw/zinc/08/31/34/212083134.db2.gz	NQOKAWUYANRQJX-UHFFFAOYSA-N	0	0	398.843	3.204	1	30		GGEFRN
C#CCOc1ccc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc1OC	ZINC000101654159	212079982	/nfs/dbraw/zinc/07/99/82/212079982.db2.gz	RRHWXYCUDOMINK-HXUWFJFHSA-N	0	0	391.379	3.454	1	30		GGEFRN
O=C(O[C@@H]1C#CCSCC#C/C=C/1)c1ccc2c(c1)C(=O)c1ccccc1C2=O	ZINC000006576073	212081169	/nfs/dbraw/zinc/08/11/69/212081169.db2.gz	HPDKUMPHBWGGBY-OIYOBHNRSA-N	0	0	398.439	3.297	1	30		GGEFRN
COc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1	ZINC000066259873	212077094	/nfs/dbraw/zinc/07/70/94/212077094.db2.gz	MIDALIZEHITHJZ-UHFFFAOYSA-N	0	0	397.478	3.452	1	30		GGEFRN
C=C[C@@]12CN(C(=O)OCC)CC[C@@H]1[C@](C(=O)OC)(c1cc3ccccc3[nH]1)CO2	ZINC000066104707	212076775	/nfs/dbraw/zinc/07/67/75/212076775.db2.gz	XMPQHDBGVZIIJS-WTOYTKOKSA-N	0	0	398.459	3.012	1	30		GGEFRN
Nc1cccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)c1	ZINC000066259874	212078022	/nfs/dbraw/zinc/07/80/22/212078022.db2.gz	CBLQQYHSQLWVKU-UHFFFAOYSA-N	0	0	382.467	3.026	1	30		GGEFRN
N#Cc1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1	ZINC000013612798	221276869	/nfs/dbraw/zinc/27/68/69/221276869.db2.gz	ZANIAAIOLUGYKS-UHFFFAOYSA-N	0	0	390.443	3.118	1	30		GGEFRN
C=CC1=C2C=C(C3CC3)N(C3CC3)C=C2C(=O)[C@@](C)(OC(=O)c2ccco2)C1=O	ZINC000013817655	221290188	/nfs/dbraw/zinc/29/01/88/221290188.db2.gz	ZOSBVEBSFZDLHP-QHCPKHFHSA-N	0	0	391.423	3.485	3	30		GGEFRN
CCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1	ZINC000014115716	221300241	/nfs/dbraw/zinc/30/02/41/221300241.db2.gz	YDVGWQCQUBLRBT-IPMKNSEASA-N	0	0	392.496	3.313	1	30		GGEFRN
N#Cc1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Br)C2)nc1	ZINC000014974001	221323481	/nfs/dbraw/zinc/32/34/81/221323481.db2.gz	GTKINJHCSQIPIG-CYBMUJFWSA-N	0	0	386.253	3.116	1	30		GGEFRN
COc1cc2ncnc(N3CC[C@@H](Oc4ccc(C#N)cc4)C3)c2cc1OC	ZINC000014956429	221320639	/nfs/dbraw/zinc/32/06/39/221320639.db2.gz	GWIPZYBIMCNGCR-MRXNPFEDSA-N	0	0	376.416	3.176	1	30		GGEFRN
N#Cc1ncc2nc1OCCCCCOc1cc(O)c(Cl)cc1NC(=O)N2	ZINC000014958175	221321052	/nfs/dbraw/zinc/32/10/52/221321052.db2.gz	XDVWOQYVVUDERA-UHFFFAOYSA-N	0	0	389.799	3.293	1	30		GGEFRN
Cc1ccc(NC(=O)/C(=N\NC(N)=S)[C@@H](C#N)c2ccccc2C)cc1C	ZINC000017836478	221384591	/nfs/dbraw/zinc/38/45/91/221384591.db2.gz	HUKGSFITHFXNIA-BMCXAMSBSA-N	0	0	379.489	3.047	1	30		GGEFRN
COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)nc2c1	ZINC000020142967	221474696	/nfs/dbraw/zinc/47/46/96/221474696.db2.gz	ACCCNIRLLPIOTR-UHFFFAOYSA-N	0	0	386.455	3.386	3	30		GGEFRN
O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1N1CCOCC1	ZINC000103237259	136190868	/nfs/dbraw/zinc/19/08/68/136190868.db2.gz	AFDMFOJMLYWPML-NDENLUEZSA-N	0	0	378.407	3.135	1	30		GGEFRN
CCc1c2cc(C#N)c(C(F)(F)F)cc2[nH]c1[C@@](C)(O)CS(=O)(=O)CC	ZINC000028817210	221684045	/nfs/dbraw/zinc/68/40/45/221684045.db2.gz	UFWYRFUNCVZCRI-INIZCTEOSA-N	0	0	388.411	3.263	1	30		GGEFRN
O=C1C=C(C(F)(F)F)[C@@H]2C=C(N(CC(F)(F)F)CC(F)(F)F)C=C[C@@H]2N1	ZINC000034799917	221804588	/nfs/dbraw/zinc/80/45/88/221804588.db2.gz	WXGRCQUDXNZTTN-WPRPVWTQSA-N	0	0	394.237	3.470	1	30		GGEFRN
CCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@@H](O)c1ccccc1	ZINC000043361996	221949342	/nfs/dbraw/zinc/94/93/42/221949342.db2.gz	HRHHXPUJPZYLHI-BVSLBCMMSA-N	0	0	379.541	3.479	1	30		GGEFRN
CCOC(=O)N1C/C(=C\c2cccc(N)c2)C(=O)/C(=C/c2cccc(N)c2)C1	ZINC000049088449	221996733	/nfs/dbraw/zinc/99/67/33/221996733.db2.gz	VYGQXMPFTMQHID-BEQMOXJMSA-N	0	0	377.444	3.359	1	30		GGEFRN
COc1ccc(N[C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c([N+](=O)[O-])c1	ZINC000049784824	222002530	/nfs/dbraw/zinc/00/25/30/222002530.db2.gz	BREQNUBZQXSUPD-FQEVSTJZSA-N	0	0	394.383	3.369	1	30		GGEFRN
CC(C)C(=O)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1	ZINC000058523505	222054687	/nfs/dbraw/zinc/05/46/87/222054687.db2.gz	XMMUFWAHXUGKCD-LSHDLFTRSA-N	0	0	389.358	3.460	1	30		GGEFRN
N#Cc1cccc(CNC(=O)c2cc3c(c4c5ccccc5[nH]c42)C(=O)NC3=O)c1	ZINC000064235809	222070445	/nfs/dbraw/zinc/07/04/45/222070445.db2.gz	WAJOIUMBBNDPHS-UHFFFAOYSA-N	0	0	394.390	3.006	1	30		GGEFRN
CCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N(C)C2=O)c1	ZINC000064512187	222071857	/nfs/dbraw/zinc/07/18/57/222071857.db2.gz	AIUNZLDXXBFOSW-OAQYLSRUSA-N	0	0	383.398	3.289	1	30		GGEFRN
CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)C1=O	ZINC000064503982	222072731	/nfs/dbraw/zinc/07/27/31/222072731.db2.gz	WQGSTVFPWRFZTI-JOCHJYFZSA-N	0	0	395.409	3.289	1	30		GGEFRN
O=C(N[C@@H]1C(=O)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1)c1ccccc1	ZINC000066124373	222137637	/nfs/dbraw/zinc/13/76/37/222137637.db2.gz	WGVZEUZLQNMEIK-ICSRJNTNSA-N	0	0	379.387	3.272	1	30		GGEFRN
C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCCOC)nc2s1	ZINC000069063259	222173127	/nfs/dbraw/zinc/17/31/27/222173127.db2.gz	UGAWLNGDQSYNDJ-UHFFFAOYSA-N	0	0	385.449	3.086	1	30		GGEFRN
CC1=C2OCCCCCCN3c4ccc(F)cc4[C@@](O)(C3=O)[C@]2(C)SC1=O	ZINC000071319338	222179971	/nfs/dbraw/zinc/17/99/71/222179971.db2.gz	YSEPEEHKLNDHHA-WOJBJXKFSA-N	0	0	391.464	3.257	1	30		GGEFRN
CC1=C2OCCCCCCN3c4ccc(F)cc4[C@](O)(C3=O)[C@@]2(C)SC1=O	ZINC000071319335	222180115	/nfs/dbraw/zinc/18/01/15/222180115.db2.gz	YSEPEEHKLNDHHA-PMACEKPBSA-N	0	0	391.464	3.257	1	30		GGEFRN
CC(C)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2C[C@@H](C)O)cc1	ZINC000071297129	222180672	/nfs/dbraw/zinc/18/06/72/222180672.db2.gz	VDUXYEAIYRCQAF-AUUYWEPGSA-N	0	0	380.444	3.164	1	30		GGEFRN
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCCC2	ZINC000072125134	222209363	/nfs/dbraw/zinc/20/93/63/222209363.db2.gz	ARVCFMJELQIOOU-UHFFFAOYSA-N	0	0	382.917	3.246	1	30		GGEFRN
CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ccccc2c1	ZINC000073159108	222266432	/nfs/dbraw/zinc/26/64/32/222266432.db2.gz	MRJCPNBIHXIUFQ-LJQANCHMSA-N	0	0	392.521	3.407	1	30	in-vitro	GGEFRN
CN(C)C(=O)c1ccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1	ZINC000072175071	222217012	/nfs/dbraw/zinc/21/70/12/222217012.db2.gz	PJUOKHXQOVURFZ-UHFFFAOYSA-N	0	0	380.411	3.182	1	30		GGEFRN
COc1ccc(Nc2ncc3c(n2)-c2ccc(C#N)cc2NC(=O)C3)cc1OC	ZINC000073389312	222271433	/nfs/dbraw/zinc/27/14/33/222271433.db2.gz	TYFQPVKAOZXHTP-UHFFFAOYSA-N	0	0	387.399	3.271	1	30		GGEFRN
O=C(C=Cc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)c1ccccc1F	ZINC000084597548	222317975	/nfs/dbraw/zinc/31/79/75/222317975.db2.gz	DTPFSAUWANRKQW-MDZDMXLPSA-N	0	0	380.400	3.476	1	30		GGEFRN
C#CCN(CC#C)c1ccc2c(c1)C(=O)N1CCc3c4ccccc4[nH]c3[C@@H]1N2C	ZINC000095555850	222354811	/nfs/dbraw/zinc/35/48/11/222354811.db2.gz	GYWASKSYPPTCSH-XMMPIXPASA-N	0	0	394.478	3.388	1	30		GGEFRN
N#CCCN1CCC(n2c(CC3CCOCC3)nc3cnc4[nH]ccc4c32)CC1	ZINC000095558252	222355088	/nfs/dbraw/zinc/35/50/88/222355088.db2.gz	IHGDOACPUGCURU-UHFFFAOYSA-N	0	0	392.507	3.432	1	30		GGEFRN
C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(N2CCCC2=O)nc1	ZINC000095591236	222357660	/nfs/dbraw/zinc/35/76/60/222357660.db2.gz	OSTYBKGPXMJZRP-QKKBWIMNSA-N	0	0	396.878	3.220	1	30		GGEFRN
N#Cc1cccnc1C(=O)N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1	ZINC000095592757	222357962	/nfs/dbraw/zinc/35/79/62/222357962.db2.gz	SFPHLFHZUAYDLI-IRXDYDNUSA-N	0	0	382.851	3.078	1	30		GGEFRN
C=C(C)[C@H]1C[C@H](O)/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(COC(C)=O)=C/[C@@H]1O	ZINC000095594086	222358500	/nfs/dbraw/zinc/35/85/00/222358500.db2.gz	YYUGIKUARXIIGN-FKJKANQRSA-N	0	0	378.509	3.458	1	30		GGEFRN
CS(=O)(=O)c1ccc(-c2ccc([C@@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1	ZINC000096916718	222431182	/nfs/dbraw/zinc/43/11/82/222431182.db2.gz	VDZYHMYWXIXMON-FQEVSTJZSA-N	0	0	382.437	3.236	1	30		GGEFRN
CCOC(=O)C(C=Nc1cscc1S(=O)(=O)C(C)C)C(=O)OCC	ZINC000101480201	222473268	/nfs/dbraw/zinc/47/32/68/222473268.db2.gz	FXMKSHKVCAVZAY-UWECAAFMSA-N	0	0	375.468	3.002	1	30		GGEFRN
O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccc(C(F)(F)F)cc1	ZINC000103192758	222490991	/nfs/dbraw/zinc/49/09/91/222490991.db2.gz	KZAUOPVLQVFIFH-UHFFFAOYSA-N	0	0	382.342	3.487	1	30		GGEFRN
C[C@](O)(COc1ccc(C(F)(F)F)cc1)C(=O)N1CCc2c1cccc2C#N	ZINC000169313282	222533355	/nfs/dbraw/zinc/53/33/55/222533355.db2.gz	CYCYHRPVGBSSHF-IBGZPJMESA-N	0	0	390.361	3.296	1	30		GGEFRN
C=C1COC(=O)[C@@]12C[C@@]1(C)[C@@H]([C@@H]2OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)CC[C@H]1C	ZINC000014407349	571705117	/nfs/dbraw/zinc/70/51/17/571705117.db2.gz	RLFYIIYBXGSPOM-HLKUZVIUSA-N	0	0	392.492	3.432	1	30	endogenous,in-man	GGEFRN
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(=O)/C(C)=C/C)CC[C@@H]1C	ZINC000095619328	571797891	/nfs/dbraw/zinc/79/78/91/571797891.db2.gz	AVAGQVZSHJYDED-NWAIQIOLSA-N	0	0	390.476	3.352	1	30	endogenous,in-man	GGEFRN