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)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000095911190	291113146	/nfs/dbraw/zinc/11/31/46/291113146.db2.gz	QCFQQTKJDXFNGH-JGRQPCJKSA-N	0	0	390.476	2.120	1	30	biogenic,in-vitro	GEEFRN
C=C[C@@H]1C[C@]2(C(=O)OC)Cc3nc4ccccc4nc3CC(C(=O)OC)=C2O1	ZINC000006010038	203756358	/nfs/dbraw/zinc/75/63/58/203756358.db2.gz	GZGXPWMQFYHFLO-GTJPDFRWSA-N	0	0	380.400	2.290	1	30		GEEFRN
Cc1ccc(C)c(S(=O)(=O)N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c1	ZINC000037023585	203796961	/nfs/dbraw/zinc/79/69/61/203796961.db2.gz	NSZWRKFNXRBDMS-CYVLTUHYSA-N	0	0	396.465	2.303	3	30		GEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H]1OC(=O)O[C@H]1[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000027550977	203784412	/nfs/dbraw/zinc/78/44/12/203784412.db2.gz	WAHMQXXARQWUSX-URMCVBGCSA-N	0	0	394.464	2.131	1	30		GEEFRN
CNc1ccc(C#Cc2cnc(OCCO)c(I)c2)cc1	ZINC000028822531	203785753	/nfs/dbraw/zinc/78/57/53/203785753.db2.gz	OZGNOWCNSLZYKY-UHFFFAOYSA-N	0	0	394.212	2.499	1	30		GEEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](N=C(NC#N)Nc2ccc(N)cc2)[C@@H]1O	ZINC000026979556	204852043	/nfs/dbraw/zinc/85/20/43/204852043.db2.gz	WVYLHARGUYSLOW-MSOLQXFVSA-N	0	0	376.420	2.252	1	30		GEEFRN
O=C1N[C@@]2(CSC3=C2C(=O)c2ncccc2C3=O)C(=O)N1c1ccccc1	ZINC000040423710	205064907	/nfs/dbraw/zinc/06/49/07/205064907.db2.gz	VQMSLWWFCNFOAR-LJQANCHMSA-N	0	0	377.381	2.161	1	30		GEEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCc1ccc(OC)cc1	ZINC000072323532	205325270	/nfs/dbraw/zinc/32/52/70/205325270.db2.gz	ATKQEUDIVSBPLZ-UHFFFAOYSA-N	0	0	392.415	2.410	2	30		GEEFRN
C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CN3c2cccc([N+](=O)[O-])c2)[C@]2(C)C(=O)C=C[C@@]12O	ZINC000072177692	205317964	/nfs/dbraw/zinc/31/79/64/205317964.db2.gz	PAXNOCUBORLTEW-NDQGZJJYSA-N	0	0	398.415	2.001	1	30		GEEFRN
CCCC(=O)OCOP(=O)(CCCN(O)C(C)=O)OCOC(=O)CCC	ZINC000084604935	205395299	/nfs/dbraw/zinc/39/52/99/205395299.db2.gz	UFTBRBCHGYMPTN-UHFFFAOYSA-N	0	0	397.361	2.442	1	30		GEEFRN
O=C(/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1)NO	ZINC000084654258	205397921	/nfs/dbraw/zinc/39/79/21/205397921.db2.gz	KAFPWADPNJMVFZ-KRXBUXKQSA-N	0	0	387.373	2.305	1	30		GEEFRN
O=C(C#Cc1ccccc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	ZINC000040424630	206193827	/nfs/dbraw/zinc/19/38/27/206193827.db2.gz	ZCPAKJKFPGVKMN-UHFFFAOYSA-N	0	0	388.471	2.134	3	30		GEEFRN
C=C(C(=O)OC)[C@H]1CC[C@](C)(O)[C@H](O)CC/C(C)=C/CC[C@@](C)(O)[C@@H](O)C1	ZINC000039031980	206194334	/nfs/dbraw/zinc/19/43/34/206194334.db2.gz	XVIUENHSSMFKJB-SQAKYKOPSA-N	0	0	384.513	2.246	1	30		GEEFRN
CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(N2CCOCC2)c1	ZINC000095589465	206217679	/nfs/dbraw/zinc/21/76/79/206217679.db2.gz	DNZHKQMESCYJCG-AWEZNQCLSA-N	0	0	381.480	2.204	1	30	in-vitro	GEEFRN
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](OC(C)=O)CC[C@](O)(COC(=O)C(C)C)[C@@H]3C[C@H]12	ZINC000013585458	221275629	/nfs/dbraw/zinc/27/56/29/221275629.db2.gz	NJVIZUDNLUXNOJ-HVFKHUKCSA-N	0	0	394.464	2.156	1	30		GEEFRN
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000085531532	291115322	/nfs/dbraw/zinc/11/53/22/291115322.db2.gz	OKSYGNZRHZRPCI-IRXHKMMUSA-N	0	0	392.492	2.499	1	30	biogenic,in-vitro	GEEFRN
C[C@H](C=O)CC(=O)c1cc([C@H]2CC(=O)C3=C(C[C@@H](O)CC3=O)O2)cc(O)c1O	ZINC000100003116	291116763	/nfs/dbraw/zinc/11/67/63/291116763.db2.gz	ZTNIDGFSKYUYCT-CQYMRFNGSA-N	0	0	388.372	2.323	1	30	biogenic,in-vitro	GEEFRN
Cc1ccc(-c2cc(CN(Cc3ccc(C#N)cc3)[C@@H](CO)C(N)=O)no2)cc1	ZINC000029562937	204891337	/nfs/dbraw/zinc/89/13/37/204891337.db2.gz	YYHOYRKIFNBTNJ-FQEVSTJZSA-N	0	0	390.443	2.370	1	30		GEEFRN
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(C#N)c1)C1=C(N2)c2ccccc2C1=O	ZINC000043119874	205081381	/nfs/dbraw/zinc/08/13/81/205081381.db2.gz	AAUVZPPUSXITRP-INIZCTEOSA-N	0	0	396.406	2.121	1	30		GEEFRN
CCO[C@@H]1Oc2ccc(F)cc2C(=O)C1=CNc1ccc(S(N)(=O)=O)cc1	ZINC000072111433	205304212	/nfs/dbraw/zinc/30/42/12/205304212.db2.gz	GMAPJYNXPOYDQD-SPQRHKFCSA-N	0	0	392.408	2.407	1	30		GEEFRN
O=C(CCCC1CCN(S(=O)(=O)c2ccc3ncsc3c2)CC1)NO	ZINC000073139301	205355719	/nfs/dbraw/zinc/35/57/19/205355719.db2.gz	NCFDVPIZODGOBK-UHFFFAOYSA-N	0	0	383.495	2.373	1	30		GEEFRN
COCCNC(=O)c1c(N)n(/N=C\c2cccs2)c2nc3ccccc3nc21	ZINC000013115774	230883608	/nfs/dbraw/zinc/88/36/08/230883608.db2.gz	FQDRGFPEMWRYKM-JJFYIABZSA-N	0	0	394.460	2.487	1	30		GEEFRN
COc1cc2c(cc1OC)[C@@H]1CNC(=CC(=O)c3ccccc3)C(=O)N1CC2	ZINC000096934365	205578532	/nfs/dbraw/zinc/57/85/32/205578532.db2.gz	QSWKGCFALULNNI-FSEPTYSPSA-N	0	0	378.428	2.500	1	30		GEEFRN
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O	ZINC000014584816	571712109	/nfs/dbraw/zinc/71/21/09/571712109.db2.gz	ZJIGIRXWBMNWPJ-VEMZIQOSSA-N	0	0	376.493	2.146	1	30	endogenous,in-man	GEEFRN
C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C[C@H](OS(N)(=O)=O)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000261143434	581091340	/nfs/dbraw/zinc/09/13/40/581091340.db2.gz	NLZQPPGKBLUUGV-XECKFHFDSA-N	0	0	381.494	2.286	1	30		GEEFRN
C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)[C@@H](OC)/C=C/[C@@H](C)C1	ZINC000169304977	203789118	/nfs/dbraw/zinc/78/91/18/203789118.db2.gz	QPAKKFXBRDOIDW-VSOPZVKWSA-N	0	0	380.481	2.350	1	30		GEEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](N=C(NC#N)Nc2ccc(O)cc2)[C@@H]1O	ZINC000003915564	204020796	/nfs/dbraw/zinc/02/07/96/204020796.db2.gz	LQVLAJMHIRBVAF-MSOLQXFVSA-N	0	0	377.404	2.376	1	30		GEEFRN
CC[C@H](C)CNc1c(C#N)c(C(F)F)nn1-c1ccc(S(N)(=O)=O)cn1	ZINC000028566309	204877808	/nfs/dbraw/zinc/87/78/08/204877808.db2.gz	QKFBMJXPYKSVQR-VIFPVBQESA-N	0	0	384.412	2.182	1	30		GEEFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2n1CCCC2	ZINC000028871160	204882665	/nfs/dbraw/zinc/88/26/65/204882665.db2.gz	TVSPMOBQMRBHKM-WOJGMQOQSA-N	0	0	377.426	2.091	1	30		GEEFRN
COc1ccc(COc2ccc(N3CCN([C@@H](C)C(=O)NO)C3=O)cc2)cc1	ZINC000040394665	205063849	/nfs/dbraw/zinc/06/38/49/205063849.db2.gz	JKMTWKFOEOLQQX-AWEZNQCLSA-N	0	0	385.420	2.410	1	30		GEEFRN
N#Cc1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)c1	ZINC000045365139	205096529	/nfs/dbraw/zinc/09/65/29/205096529.db2.gz	LFBISMVHGUKSPK-UHFFFAOYSA-N	0	0	389.824	2.101	1	30		GEEFRN
Cc1cc(C)[nH+]c(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@H]3[C@@H]2OC[C@@H]4C)c1	ZINC000052636773	205132818	/nfs/dbraw/zinc/13/28/18/205132818.db2.gz	FQMBJZKTOXANDB-GCKAQTDUSA-N	0	0	399.422	2.283	1	30		GEEFRN
CCO[C@@H]1Oc2ccc(F)cc2C(=O)C1=CNc1cccc(S(N)(=O)=O)c1	ZINC000072113766	205304773	/nfs/dbraw/zinc/30/47/73/205304773.db2.gz	VTBRCVNACGXQSS-SPQRHKFCSA-N	0	0	392.408	2.407	1	30		GEEFRN
CC(C)CCN([C@@H](C(=O)NO)[C@H](C)O)S(=O)(=O)c1ccc2ccccc2c1	ZINC000073196615	205355504	/nfs/dbraw/zinc/35/55/04/205355504.db2.gz	BCNQQPWDHJUQFQ-KBXCAEBGSA-N	0	0	394.493	2.131	1	30		GEEFRN
N#CCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1	ZINC000084709573	205398938	/nfs/dbraw/zinc/39/89/38/205398938.db2.gz	HBENWAJEVNKJSM-GFCCVEGCSA-N	0	0	397.806	2.441	1	30		GEEFRN
COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1	ZINC000042922415	221945753	/nfs/dbraw/zinc/94/57/53/221945753.db2.gz	LBKCSOUMADYGHM-UHFFFAOYSA-N	0	0	394.449	2.198	1	30		GEEFRN
CC1(C)CC(=O)C2=C(C1)Nc1nc(NN)[nH]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000066100236	222138105	/nfs/dbraw/zinc/13/81/05/222138105.db2.gz	SEOINVSZSYAZJX-CYBMUJFWSA-N	0	0	396.407	2.164	1	30		GEEFRN
C#Cc1cc(O[C@H]2CCOC2)cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1	ZINC000014953318	581094663	/nfs/dbraw/zinc/09/46/63/581094663.db2.gz	VMITUNZSHSJLHI-PKOBYXMFSA-N	0	0	379.416	2.357	1	30		GEEFRN
CS(=O)(=O)C1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1	ZINC000001491196	581096726	/nfs/dbraw/zinc/09/67/26/581096726.db2.gz	MAUCYALFIUOTRM-UHFFFAOYSA-N	0	0	377.495	2.162	1	30		GEEFRN
C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(C)(=O)=O	ZINC000028351066	581097946	/nfs/dbraw/zinc/09/79/46/581097946.db2.gz	YRBSHYLIBVCREO-SFHVURJKSA-N	0	0	399.520	2.061	1	30		GEEFRN
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000095909264	291112691	/nfs/dbraw/zinc/11/26/91/291112691.db2.gz	RXIZKFBTUOTBOZ-VQDKQKIYSA-N	0	0	390.432	2.401	1	30	biogenic,in-vitro	GEEFRN
CS(=O)(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1	ZINC000004238022	204034405	/nfs/dbraw/zinc/03/44/05/204034405.db2.gz	OHFFGNARUBQNCU-UHFFFAOYSA-N	0	0	376.482	2.228	1	30		GEEFRN
Cc1ccc(NC(=O)C(NN(C)C)=C([C@@H]2OC(=O)c3ccccc32)[N+](=O)[O-])cc1	ZINC000005834686	204153186	/nfs/dbraw/zinc/15/31/86/204153186.db2.gz	BDTWIWNBXPDRRC-GJCCHIHXSA-N	0	0	396.403	2.408	1	30		GEEFRN
N#C[C@@]1([C@@H]2SCC[S@@]2=O)C2=C(C(=O)c3ccccc3C2=O)N2CCC[C@H]21	ZINC000005885650	204155773	/nfs/dbraw/zinc/15/57/73/204155773.db2.gz	IPHUNVUCWFGDGB-XKCBRSPOSA-N	0	0	384.482	2.129	1	30		GEEFRN
CCNC1=C(NC(=O)c2cc(OC)cc(OC)c2)C(=O)c2ccccc2C1=O	ZINC000005501929	204135574	/nfs/dbraw/zinc/13/55/74/204135574.db2.gz	FYBLJZWDOQWAOU-UHFFFAOYSA-N	0	0	380.400	2.334	1	30		GEEFRN
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=S)Nc1ccc([N+](=O)[O-])cc1	ZINC000005596940	204141469	/nfs/dbraw/zinc/14/14/69/204141469.db2.gz	CYRLBJOORVXZKP-UHFFFAOYSA-N	0	0	386.349	2.146	1	30		GEEFRN
Cn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)c2ccccc2c1=O	ZINC000027518568	204855600	/nfs/dbraw/zinc/85/56/00/204855600.db2.gz	SVZHYZOECWQXOT-QZTJIDSGSA-N	0	0	377.400	2.457	1	30		GEEFRN
Cn1cc[n+](CCN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1C=N[O-]	ZINC000028769499	204881100	/nfs/dbraw/zinc/88/11/00/204881100.db2.gz	HBEKZZYRKMONPU-UHFFFAOYSA-O	0	0	399.496	2.012	1	30		GEEFRN
CCOC(=O)C1=NN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]2(C)C1	ZINC000040584540	205066886	/nfs/dbraw/zinc/06/68/86/205066886.db2.gz	FJCITXLVVWARHS-INIZCTEOSA-N	0	0	394.309	2.427	1	30		GEEFRN
CCCCCCCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N	ZINC000138579373	205698086	/nfs/dbraw/zinc/69/80/86/205698086.db2.gz	FGVPYPQQPNRFNA-IPMKNSEASA-N	0	0	391.512	2.349	1	30		GEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H]1OC(=O)O[C@H]1[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000040741443	206195454	/nfs/dbraw/zinc/19/54/54/206195454.db2.gz	WAHMQXXARQWUSX-SROWLFLKSA-N	0	0	394.464	2.131	1	30		GEEFRN
CC1(C)CC(=O)C2=C(C1)Nc1nc(N)[nH]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000066101293	222137170	/nfs/dbraw/zinc/13/71/70/222137170.db2.gz	JCMALSYZLMWWOQ-CYBMUJFWSA-N	0	0	381.392	2.461	1	30		GEEFRN
C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C[C@H](OS(N)(=O)=O)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000118920908	581091357	/nfs/dbraw/zinc/09/13/57/581091357.db2.gz	NLZQPPGKBLUUGV-HURAPSJPSA-N	0	0	381.494	2.286	1	30		GEEFRN
O=C(O[C@H](CS)[C@H](O)CS)c1csc([C@@H]2COc3ccccc3O2)n1	ZINC000003820813	581102260	/nfs/dbraw/zinc/10/22/60/581102260.db2.gz	ULZTVJKTSYZRPI-DDTOSNHZSA-N	0	0	399.515	2.402	1	30		GEEFRN
C#C/C=C(/c1ccc2nc(N)n(S(=O)(=O)N(C)C)c2c1)c1cccc(F)c1	ZINC000006150627	203755412	/nfs/dbraw/zinc/75/54/12/203755412.db2.gz	IJQSNJZOVQOJSI-OMCISZLKSA-N	0	0	384.436	2.477	1	30		GEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H]1OC(=O)O[C@H]1[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027550981	203785317	/nfs/dbraw/zinc/78/53/17/203785317.db2.gz	WAHMQXXARQWUSX-QYBAQWOQSA-N	0	0	394.464	2.131	1	30		GEEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C	ZINC000013493512	204493398	/nfs/dbraw/zinc/49/33/98/204493398.db2.gz	ZQYXGYRPZWELDJ-HOCLYGCPSA-N	0	0	388.917	2.373	1	30		GEEFRN
CN(C)[C@@](C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	ZINC000026654291	204846129	/nfs/dbraw/zinc/84/61/29/204846129.db2.gz	UPPWLWGJBCEKOO-SFHVURJKSA-N	0	0	378.450	2.078	1	30		GEEFRN
C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccccc2)=NO3)[C@]2(C)C(=O)C=C[C@@]12O	ZINC000072177673	205317594	/nfs/dbraw/zinc/31/75/94/205317594.db2.gz	YVQWGLWMRSTACW-GHVCYDNISA-N	0	0	381.428	2.398	1	30		GEEFRN
CC(C)CCN([C@@H](C(=O)NO)[C@@H](C)O)S(=O)(=O)c1ccc2ccccc2c1	ZINC000073196614	205355126	/nfs/dbraw/zinc/35/51/26/205355126.db2.gz	BCNQQPWDHJUQFQ-RDTXWAMCSA-N	0	0	394.493	2.131	1	30		GEEFRN
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(CC#N)nc4)cc3OC[C@@H]12	ZINC000073162295	205355337	/nfs/dbraw/zinc/35/53/37/205355337.db2.gz	ONKDYEOEOGLFMG-HKUYNNGSSA-N	0	0	378.388	2.037	1	30		GEEFRN
C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1	ZINC000084604662	205396088	/nfs/dbraw/zinc/39/60/88/205396088.db2.gz	JCQWLKQBYHSHOG-DAYKGMGPSA-N	0	0	386.400	2.298	1	30		GEEFRN
C#C/C=C/c1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC	ZINC000038145070	205920698	/nfs/dbraw/zinc/92/06/98/205920698.db2.gz	MMMOSWYLESPINL-VOTSOKGWSA-N	0	0	399.472	2.042	1	30		GEEFRN
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@H]2C[C@H](OC(C)=O)/C(C)=C/[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000195517432	206225463	/nfs/dbraw/zinc/22/54/63/206225463.db2.gz	RXIZKFBTUOTBOZ-QKEJKLJWSA-N	0	0	390.432	2.401	1	30		GEEFRN
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O	ZINC000014584813	571712423	/nfs/dbraw/zinc/71/24/23/571712423.db2.gz	ZJIGIRXWBMNWPJ-DTPCKOERSA-N	0	0	376.493	2.146	1	30	endogenous,in-man	GEEFRN
C#Cc1cc(O[C@@H]2CCOC2)cc([C@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1	ZINC000014953340	581094484	/nfs/dbraw/zinc/09/44/84/581094484.db2.gz	VMITUNZSHSJLHI-MJGOQNOKSA-N	0	0	379.416	2.357	1	30		GEEFRN
C=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	ZINC000085925943	291112897	/nfs/dbraw/zinc/11/28/97/291112897.db2.gz	PMLDPELCCCGCIU-ZYBQVDDSSA-N	0	0	394.464	2.324	1	30	biogenic	GEEFRN
CCOC(=O)C1=NOC2(C=C(Br)C(=O)C(Br)=C2)C1	ZINC000006009891	204161896	/nfs/dbraw/zinc/16/18/96/204161896.db2.gz	ORARTTQFEFEHMJ-UHFFFAOYSA-N	0	0	379.004	2.205	1	30		GEEFRN
Cn1nc(O[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c2ccccc2c1=O	ZINC000027518569	204856500	/nfs/dbraw/zinc/85/65/00/204856500.db2.gz	SVZHYZOECWQXOT-ROUUACIJSA-N	0	0	377.400	2.457	1	30		GEEFRN
C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)[C@@H](S(C)(=O)=O)C[C@]35C)[C@@H]1CC[C@@H]2O	ZINC000036178795	205008371	/nfs/dbraw/zinc/00/83/71/205008371.db2.gz	FELAYLQGNMVPPT-HPVLNXHBSA-N	0	0	382.522	2.114	1	30		GEEFRN
N#Cc1cc([N+](=O)[O-])ccc1-n1nc(C(N)=O)n(Cc2cccc(F)c2)c1=S	ZINC000045190432	205092869	/nfs/dbraw/zinc/09/28/69/205092869.db2.gz	RLQOTZCYDLNHTM-UHFFFAOYSA-N	0	0	398.379	2.469	1	30		GEEFRN
N/C(=N/O)c1c(=O)[nH]c(Nc2ccc3oc(=O)ccc3c2)nc1-c1ccccc1	ZINC000072118504	205304114	/nfs/dbraw/zinc/30/41/14/205304114.db2.gz	OGJGJKRTDYYIOE-UHFFFAOYSA-N	0	0	389.371	2.381	1	30		GEEFRN
N#Cc1c2nc3ccccc3n2c(N)c(C#N)c1-c1ccc(C(=O)NCCO)cc1	ZINC000072175153	205317959	/nfs/dbraw/zinc/31/79/59/205317959.db2.gz	ZVCIXOABGJPPOQ-UHFFFAOYSA-N	0	0	396.410	2.202	1	30		GEEFRN
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O	ZINC000014584814	571712340	/nfs/dbraw/zinc/71/23/40/571712340.db2.gz	ZJIGIRXWBMNWPJ-HYFNVUGSSA-N	0	0	376.493	2.146	1	30	endogenous,in-man	GEEFRN
C=C[C@H]1C[N+]2([O-])CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000238780951	717163714	/nfs/dbraw/zinc/16/37/14/717163714.db2.gz	CSSABHGIAKXVFA-NBCBOINISA-N	0	0	398.459	2.489	1	30		GEEFRN
C=C1CCN([C@H](CC(C)C)C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21	ZINC000013829827	203776926	/nfs/dbraw/zinc/77/69/26/203776926.db2.gz	QHQNJSKYRPKUBG-GOSISDBHSA-N	0	0	392.521	2.368	1	30		GEEFRN
O=C1c2ccccc2C(=O)C(n2ccnc2)=C1NS(=O)(=O)c1ccccc1	ZINC000006244547	204172844	/nfs/dbraw/zinc/17/28/44/204172844.db2.gz	MAIPCAOTPKHYEC-UHFFFAOYSA-N	0	0	379.397	2.109	1	30		GEEFRN
O=C(NO)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1	ZINC000013587221	204497441	/nfs/dbraw/zinc/49/74/41/204497441.db2.gz	HMOKTUUFXQHREN-MRXNPFEDSA-N	0	0	399.900	2.034	1	30		GEEFRN
CCOC(=O)C1=NN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@]2(C)C1	ZINC000040584542	205067298	/nfs/dbraw/zinc/06/72/98/205067298.db2.gz	FJCITXLVVWARHS-MRXNPFEDSA-N	0	0	394.309	2.427	1	30		GEEFRN
CC(C)OC(=O)[C@H]1CN(C(=O)C2CCOCC2)CC(C)(C)c2cc(C#N)[nH]c21	ZINC000045298645	205093693	/nfs/dbraw/zinc/09/36/93/205093693.db2.gz	IEZIKMUGYMCPMC-INIZCTEOSA-N	0	0	387.480	2.468	1	30		GEEFRN
O=CCN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)c2ccccn2)C1=O	ZINC000073141081	205355776	/nfs/dbraw/zinc/35/57/76/205355776.db2.gz	XTJFKHUGVPENMA-NRFANRHFSA-N	0	0	398.422	2.221	1	30		GEEFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12	ZINC000082155257	205389501	/nfs/dbraw/zinc/38/95/01/205389501.db2.gz	XMUMBKFOUOBSOO-VXLYETTFSA-N	0	0	398.404	2.077	1	30		GEEFRN
Cn1c2c(C#N)c(-c3ccc(N4CCCCC4)cc3)c(C#N)c(=N)n2[nH]c1=S	ZINC000043076356	132415424	/nfs/dbraw/zinc/41/54/24/132415424.db2.gz	OOLWHZKWWUBPBG-UHFFFAOYSA-O	0	0	390.496	2.430	1	30		GEEFRN
O=C(O[C@@H](CS)[C@H](O)CS)c1csc([C@H]2COc3ccccc3O2)n1	ZINC000036330365	581102257	/nfs/dbraw/zinc/10/22/57/581102257.db2.gz	ULZTVJKTSYZRPI-HONMWMINSA-N	0	0	399.515	2.402	1	30		GEEFRN
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCCO)(CC[C@@H]2C)[C@@H](C)[C@@H]1O	ZINC000028644008	206255867	/nfs/dbraw/zinc/25/58/67/206255867.db2.gz	AVNPBZYXSOFMGQ-QJGZJENTSA-N	0	0	396.524	2.248	1	30		GEEFRN
C=CCNC(=O)[C@](C=C)(CC)N(CCCn1ccnc1)C(=O)c1cccnc1	ZINC000028953387	206255957	/nfs/dbraw/zinc/25/59/57/206255957.db2.gz	KIKLTBGXSMFZCR-NRFANRHFSA-N	0	0	381.480	2.448	1	30		GEEFRN
CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)C(=O)[C@](C)(C(=O)OC)O1	ZINC000013366079	206262636	/nfs/dbraw/zinc/26/26/36/206262636.db2.gz	AWPSWILWXHEXFW-OAQYLSRUSA-N	0	0	386.400	2.453	1	30		GEEFRN
O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1	ZINC000013737624	206995707	/nfs/dbraw/zinc/99/57/07/206995707.db2.gz	QQUGRXGRJLMHGE-SNRMKQJTSA-N	0	0	386.517	2.273	1	30		GEEFRN
O=C(Nc1ccccc1F)C1=C2N(CCO)c3cc(F)ccc3N2CCC1=O	ZINC000013817175	207000894	/nfs/dbraw/zinc/00/08/94/207000894.db2.gz	DDABDTXAUSZUEA-UHFFFAOYSA-N	0	0	385.370	2.407	1	30		GEEFRN
N#C[C@@]1([C@@H]2SCC[S@]2=O)C2=C(C(=O)c3ccccc3C2=O)N2CCC[C@H]21	ZINC000017194091	207087056	/nfs/dbraw/zinc/08/70/56/207087056.db2.gz	IPHUNVUCWFGDGB-HQPOJDRJSA-N	0	0	384.482	2.129	1	30		GEEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C/C=N/O)CC3)c(F)c2)C(=O)O1	ZINC000026292505	207311836	/nfs/dbraw/zinc/31/18/36/207311836.db2.gz	ULQJRGOKDRVZEV-YQFDWMJNSA-N	0	0	390.415	2.274	1	30		GEEFRN
NC(N)=NC(=O)[C@H]1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1	ZINC000027992198	207333306	/nfs/dbraw/zinc/33/33/06/207333306.db2.gz	KEUACOPSOMXSPM-MRVPVSSYSA-N	0	0	384.244	2.389	1	30		GEEFRN
Cn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c2ccccc2c1=O	ZINC000027518570	207326032	/nfs/dbraw/zinc/32/60/32/207326032.db2.gz	SVZHYZOECWQXOT-MSOLQXFVSA-N	0	0	377.400	2.457	1	30		GEEFRN
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4[C@@H](O)[C@@H](C(N)=O)C[C@]5(C)[C@H]3CC[C@]12C	ZINC000038558294	207558060	/nfs/dbraw/zinc/55/80/60/207558060.db2.gz	ZPDFCBNCSHWULG-LSVOIDQYSA-N	0	0	391.508	2.164	1	30		GEEFRN
CS(=O)(=O)c1ccc2nc(NC(=O)CCCCCCC(=O)NO)sc2c1	ZINC000073157500	208033739	/nfs/dbraw/zinc/03/37/39/208033739.db2.gz	QOUOMRADIJOOGC-UHFFFAOYSA-N	0	0	399.494	2.484	1	30		GEEFRN
Cc1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12	ZINC000073199137	208034936	/nfs/dbraw/zinc/03/49/36/208034936.db2.gz	OWEIUTQWDPEFRD-SRZZPIQSSA-N	0	0	378.417	2.041	1	30		GEEFRN
O=c1[nH]c2cc([N+](=O)[O-])c(N=NCc3ccc([N+](=O)[O-])o3)c([N+](=O)[O-])c2[nH]1	ZINC000073391282	208035715	/nfs/dbraw/zinc/03/57/15/208035715.db2.gz	QATQPISZCMUSHC-YIXHJXPBSA-N	0	0	377.229	2.032	1	30		GEEFRN
Cc1nn2c(nnc(C#N)c2N)c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000084732764	208098086	/nfs/dbraw/zinc/09/80/86/208098086.db2.gz	LJVDKPRKVRMYOU-GHVJWSGMSA-N	0	0	388.395	2.100	1	30		GEEFRN
CCNc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC[C@H](C)[C@H](C)OC2=O	ZINC000095564437	208232326	/nfs/dbraw/zinc/23/23/26/208232326.db2.gz	MWUFVYLAWAXDHQ-KZBZMQHESA-N	0	0	389.448	2.269	1	30		GEEFRN
CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1	ZINC000095563600	208232819	/nfs/dbraw/zinc/23/28/19/208232819.db2.gz	HSLAVUBHRFFYBB-UHFFFAOYSA-N	0	0	379.468	2.142	1	30		GEEFRN
COc1cc2c(cc1OC)[C@H]1CNC(=CC(=O)c3ccccc3)C(=O)N1CC2	ZINC000096934366	208328821	/nfs/dbraw/zinc/32/88/21/208328821.db2.gz	QSWKGCFALULNNI-XUDLPTGHSA-N	0	0	378.428	2.500	1	30		GEEFRN
N#Cc1c2nnnn2c2nnnn2c1-c1c2ccccc2[nH]c1-c1ccccc1	ZINC000103297079	208423475	/nfs/dbraw/zinc/42/34/75/208423475.db2.gz	SHTPKMACJYGLOZ-UHFFFAOYSA-N	0	0	378.359	2.249	1	30		GEEFRN
COc1ccc2c(c1)/C(=N/NC(=S)N1CCN(c3ccccc3)CC1)C(=O)N2	ZINC000096908844	136187640	/nfs/dbraw/zinc/18/76/40/136187640.db2.gz	PIAAIXAWOPKVLN-UHFFFAOYSA-N	0	0	395.488	2.048	1	30		GEEFRN
C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c2n1cc(C#N)c3=O	ZINC000073224571	222268612	/nfs/dbraw/zinc/26/86/12/222268612.db2.gz	IUUGIOMYSFREGO-NSHDSACASA-N	0	0	394.410	2.467	1	30		GEEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1	ZINC000073387256	222270809	/nfs/dbraw/zinc/27/08/09/222270809.db2.gz	WIQVMGBBIPOTIF-UHFFFAOYSA-N	0	0	387.248	2.208	1	30		GEEFRN
O=C(Cc1cccc(NC(=O)c2cccc(COc3ccccc3)n2)n1)NO	ZINC000028462226	581101406	/nfs/dbraw/zinc/10/14/06/581101406.db2.gz	KFDRTSJHRLYLBN-UHFFFAOYSA-N	0	0	378.388	2.356	1	30		GEEFRN
C=C[C@H]1C[N+]2([O-])CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000147305348	717153489	/nfs/dbraw/zinc/15/34/89/717153489.db2.gz	CSSABHGIAKXVFA-JYKZDLLSSA-N	0	0	398.459	2.489	1	30		GEEFRN
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(C)=O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000004098070	291112692	/nfs/dbraw/zinc/11/26/92/291112692.db2.gz	RXIZKFBTUOTBOZ-PTZLTHSXSA-N	0	0	390.432	2.401	1	30	biogenic,in-vitro	GEEFRN
C=C1[C@@H]2[C@H]3C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@@H]2[C@@H](C(C)C)C[C@@H]1O	ZINC000096937430	209135816	/nfs/dbraw/zinc/13/58/16/209135816.db2.gz	WBFZRAUFLKBMQN-COZVTJBUSA-N	0	0	396.524	2.197	1	30		GEEFRN
CCCCCCCCCC/C=C/C[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]([NH3+])CO	ZINC000073240421	206281787	/nfs/dbraw/zinc/28/17/87/206281787.db2.gz	KZLMQHDECHRBBR-PHAHAWKESA-N	0	0	381.535	2.332	1	30		GEEFRN
CCOC(=O)c1nn(-c2ccccc2F)c2nc(-c3ccco3)c(C#N)c(=O)n12	ZINC000001016931	206342583	/nfs/dbraw/zinc/34/25/83/206342583.db2.gz	JQJPZAGHIRJXIU-UHFFFAOYSA-N	0	0	393.334	2.328	3	30		GEEFRN
CC(=O)c1ccc(N2CCN(C3=CC(=O)c4c(O)ccc(O)c4C3=O)CC2)cc1	ZINC000001637743	206388553	/nfs/dbraw/zinc/38/85/53/206388553.db2.gz	RQJRYRKHGIWNMD-UHFFFAOYSA-N	0	0	392.411	2.386	1	30		GEEFRN
Cc1ccc(NC(=O)C(NN(C)C)=C([C@@H]2OC(=O)c3ccccc32)[N+](=O)[O-])cc1	ZINC000005834688	206629746	/nfs/dbraw/zinc/62/97/46/206629746.db2.gz	BDTWIWNBXPDRRC-MABRWVQXSA-N	0	0	396.403	2.408	1	30		GEEFRN
CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)[C@@H]1CCC[C@H]1CO)C(C)C	ZINC000028398243	207341135	/nfs/dbraw/zinc/34/11/35/207341135.db2.gz	DOSHFTGUNAEXDE-HPFXQQBRSA-N	0	0	384.517	2.197	1	30		GEEFRN
CC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1C=C[C@H](c2ccccc2)CC1	ZINC000029038061	207352906	/nfs/dbraw/zinc/35/29/06/207352906.db2.gz	ZOHXHAYMXURWLP-FHWLQOOXSA-N	0	0	397.475	2.039	1	30		GEEFRN
CCCC(=O)OCOP(=O)(CCCC(=O)NO)OCOC(=O)CCC	ZINC000084604938	208093561	/nfs/dbraw/zinc/09/35/61/208093561.db2.gz	PUXXHTUHIMUUSN-UHFFFAOYSA-N	0	0	383.334	2.100	1	30		GEEFRN
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1	ZINC000084689572	136175187	/nfs/dbraw/zinc/17/51/87/136175187.db2.gz	GHDIYQHGVKVLJX-RTBURBONSA-N	0	0	398.482	2.453	1	30	in-vitro	GEEFRN
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1	ZINC000095553749	136181793	/nfs/dbraw/zinc/18/17/93/136181793.db2.gz	COZCJUWJQAPZFH-RTBURBONSA-N	0	0	380.492	2.314	1	30		GEEFRN
O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2C=CC(=O)CC2)c(F)c1F	ZINC000146408734	136193051	/nfs/dbraw/zinc/19/30/51/136193051.db2.gz	IRRLJLGSIBVBDR-NSHDSACASA-N	0	0	393.325	2.014	1	30		GEEFRN
CCCCCCCCCCCNS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000036338600	717125305	/nfs/dbraw/zinc/12/53/05/717125305.db2.gz	KRDBOYJVOTWQAT-QGZVFWFLSA-O	0	0	394.602	2.491	1	30		GEEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	ZINC000095919372	291112879	/nfs/dbraw/zinc/11/28/79/291112879.db2.gz	VDPIGPWXCXCBKE-DOPFFCCBSA-N	0	0	392.448	2.481	1	30	biogenic,in-vitro	GEEFRN
C=C1CCC[C@@H]2CCC[C@@H](C/C=C\C(=O)O[C@H](CO)C[C@@H]3O[C@H]3[C@@H](O)C1)O2	ZINC000053298262	209111076	/nfs/dbraw/zinc/11/10/76/209111076.db2.gz	YBTHURHOQGREIX-VOSAGBOLSA-N	0	0	380.481	2.423	1	30		GEEFRN
CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cccc2C(=O)NO)cc1	ZINC000013440715	206246998	/nfs/dbraw/zinc/24/69/98/206246998.db2.gz	IUPDLWWZWJCNBN-UHFFFAOYSA-N	0	0	388.445	2.341	1	30		GEEFRN
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCCO)(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000028644005	206254724	/nfs/dbraw/zinc/25/47/24/206254724.db2.gz	AVNPBZYXSOFMGQ-MCRUXGATSA-N	0	0	396.524	2.248	1	30		GEEFRN
C=C(C)n1c2ccccc2n(Cc2nc3ccccc3n2Cc2nn[nH]n2)c1=O	ZINC000028570468	206255488	/nfs/dbraw/zinc/25/54/88/206255488.db2.gz	NTJBOJBVGXGJBU-UHFFFAOYSA-N	0	0	386.419	2.253	1	30		GEEFRN
C=C(C)C(=O)O[C@H]1C/C(CO)=C\CCC(=C)[C@@H](OC(C)=O)[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000031860744	206256846	/nfs/dbraw/zinc/25/68/46/206256846.db2.gz	OVXNZQBVUMIAGK-FYAKDXNGSA-N	0	0	390.432	2.163	1	30		GEEFRN
C#Cc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000026961387	206253912	/nfs/dbraw/zinc/25/39/12/206253912.db2.gz	LFOZXTXYMDLZAO-KPZWWZAWSA-N	0	0	395.434	2.343	1	30		GEEFRN
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)[C@H](C(N)=O)C[C@]5(C)[C@H]3CC[C@]12C	ZINC000013742767	206996665	/nfs/dbraw/zinc/99/66/65/206996665.db2.gz	GFDVPRRZNSAANS-IOSUEVECSA-N	0	0	389.492	2.373	1	30		GEEFRN
COc1ccc2c(c1)[n+]([O-])c(C(=O)/C=C/c1ccc(O)c(OC)c1)c(C)[n+]2[O-]	ZINC000028825602	207349343	/nfs/dbraw/zinc/34/93/43/207349343.db2.gz	VMAQRRCYCZLTGG-WEVVVXLNSA-N	0	0	382.372	2.034	1	30		GEEFRN
CCOC(=O)C1=NN2C(=N)N=C(Nc3ccc(C#N)c(C(F)(F)F)c3)[C@]2(C)C1	ZINC000028821085	207349460	/nfs/dbraw/zinc/34/94/60/207349460.db2.gz	JWANLBDMODWMAI-INIZCTEOSA-N	0	0	392.341	2.319	1	30		GEEFRN
CCOC(=O)C1=NN2C(=N)N=C(Nc3ccc(C#N)c(C(F)(F)F)c3)[C@@]2(C)C1	ZINC000028821084	207349637	/nfs/dbraw/zinc/34/96/37/207349637.db2.gz	JWANLBDMODWMAI-MRXNPFEDSA-N	0	0	392.341	2.319	1	30		GEEFRN
COc1ccc(C(=O)Oc2cccc3c2C(=O)C(N2CC2)=C(N2CC2)C3=O)cc1	ZINC000029391576	207359976	/nfs/dbraw/zinc/35/99/76/207359976.db2.gz	PFNKJQRTVCTDBN-UHFFFAOYSA-N	0	0	390.395	2.136	1	30		GEEFRN
COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(C(F)(F)F)ccc3[n+]2[O-])cc1	ZINC000040859925	207611327	/nfs/dbraw/zinc/61/13/27/207611327.db2.gz	UWSITOZBJUZFPU-UHFFFAOYSA-N	0	0	389.289	2.451	1	30		GEEFRN
COC(=O)c1sc(NC(=O)Nc2ccc(C(C)=NNC(=N)N)cc2)nc1C	ZINC000040917069	207612782	/nfs/dbraw/zinc/61/27/82/207612782.db2.gz	QGYQRUFQWUTLON-GZIVZEMBSA-N	0	0	389.441	2.089	1	30		GEEFRN
O=C(/C=C/c1ccccc1)N[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)NO	ZINC000045353786	207655262	/nfs/dbraw/zinc/65/52/62/207655262.db2.gz	PYYHYACWZHNHRI-HKUPYCBJSA-N	0	0	387.823	2.372	1	30		GEEFRN
NC(N)=N/N=C/c1c(-c2ccc(F)c([N+](=O)[O-])c2)nc2sc(Cl)cn12	ZINC000073140739	208032930	/nfs/dbraw/zinc/03/29/30/208032930.db2.gz	BLMHMCBOYMBHEJ-JJPRUIFNSA-N	0	0	381.780	2.371	1	30		GEEFRN
O=C(/N=C/c1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCOCC1	ZINC000073169415	208033885	/nfs/dbraw/zinc/03/38/85/208033885.db2.gz	ZYBVRLDWAFDLOZ-LPYMAVHISA-N	0	0	392.415	2.157	1	30		GEEFRN
O=CCN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)c2ccco2)C1=O	ZINC000073129561	208033977	/nfs/dbraw/zinc/03/39/77/208033977.db2.gz	QGQGVHGYNHHBRG-FQEVSTJZSA-N	0	0	387.395	2.419	1	30		GEEFRN
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)NC(=N)OC[C@@H]3F)c2)nc1	ZINC000095601194	208238009	/nfs/dbraw/zinc/23/80/09/208238009.db2.gz	MMPPCMJOPZGPPA-MAUKXSAKSA-N	0	0	389.337	2.192	1	30	in-vitro	GEEFRN
COC(=O)CO/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1	ZINC000103205273	208420468	/nfs/dbraw/zinc/42/04/68/208420468.db2.gz	DFZYLNJOHIEEJS-ZVBGSRNCSA-N	0	0	391.330	2.450	1	30		GEEFRN
CC(=O)N1CCN(C(=O)c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)CC1	ZINC000072323819	222226511	/nfs/dbraw/zinc/22/65/11/222226511.db2.gz	UDQFRMWBOLNFHT-UHFFFAOYSA-N	0	0	387.443	2.261	2	30		GEEFRN
C=CCn1c(=O)c2nc(-c3ccc(NC(C)=O)cc3)[nH]c2n(CCCC)c1=O	ZINC000013553788	206246802	/nfs/dbraw/zinc/24/68/02/206246802.db2.gz	UUWRLRBZDQIEFS-UHFFFAOYSA-N	0	0	381.436	2.498	1	30		GEEFRN
C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)[C@@H](OC)/C=C/[C@@H](C)C1	ZINC000029232207	206255046	/nfs/dbraw/zinc/25/50/46/206255046.db2.gz	QPAKKFXBRDOIDW-GVMNRWRTSA-N	0	0	380.481	2.350	1	30		GEEFRN
CCOCCOC(=O)C(=O)Nc1nc(-c2cc(C(=O)OCC)no2)cs1	ZINC000027654466	207328603	/nfs/dbraw/zinc/32/86/03/207328603.db2.gz	LVMOHHNRALWVJS-UHFFFAOYSA-N	0	0	383.382	2.143	1	30		GEEFRN
CC(C)(C)CNc1c(C#N)c(C(F)F)nn1-c1ccc(S(N)(=O)=O)cn1	ZINC000028566476	207343350	/nfs/dbraw/zinc/34/33/50/207343350.db2.gz	YWQJYQXTAXGYCH-UHFFFAOYSA-N	0	0	384.412	2.182	1	30		GEEFRN
COc1cc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc(OC)c1OC	ZINC000028825603	207349337	/nfs/dbraw/zinc/34/93/37/207349337.db2.gz	CFNHGTLEPYTDDJ-MDZDMXLPSA-N	0	0	396.399	2.337	1	30		GEEFRN
Cc1ccc(-c2cc(CN(Cc3ccc(C#N)cc3)[C@H](CO)C(N)=O)no2)cc1	ZINC000029562941	207365814	/nfs/dbraw/zinc/36/58/14/207365814.db2.gz	YYHOYRKIFNBTNJ-HXUWFJFHSA-N	0	0	390.443	2.370	1	30		GEEFRN
O=CCN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)c2ccccn2)C1=O	ZINC000073141079	208032319	/nfs/dbraw/zinc/03/23/19/208032319.db2.gz	XTJFKHUGVPENMA-OAQYLSRUSA-N	0	0	398.422	2.221	1	30		GEEFRN
CCCCN1C(=O)[C@H](C)S/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000101084840	208385972	/nfs/dbraw/zinc/38/59/72/208385972.db2.gz	CGFACFWDFRVESF-QEJROZRFSA-N	0	0	375.410	2.371	1	30		GEEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3	ZINC000040379425	209093686	/nfs/dbraw/zinc/09/36/86/209093686.db2.gz	RFLGSMZAAFHRHD-KKBWYTFSSA-N	0	0	378.509	2.429	1	30	biogenic,in-vitro	GEEFRN
N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)NCCN3CCOCC3)cc12	ZINC000072323744	222225890	/nfs/dbraw/zinc/22/58/90/222225890.db2.gz	DTWCXRAJMRWOSU-UHFFFAOYSA-N	0	0	389.459	2.018	2	30		GEEFRN
C/C(=N\OCC(=O)OCC(=O)NCc1ccccc1)c1ccc2c(c1)OCO2	ZINC000007631780	518470824	/nfs/dbraw/zinc/47/08/24/518470824.db2.gz	NFIMTEFZHYPZNV-HYARGMPZSA-N	0	0	384.388	2.016	3	30		GEEFRN
O=C(O[C@H](CS)[C@@H](O)CS)c1csc([C@@H]2COc3ccccc3O2)n1	ZINC000011688486	581102236	/nfs/dbraw/zinc/10/22/36/581102236.db2.gz	ULZTVJKTSYZRPI-LEWSCRJBSA-N	0	0	399.515	2.402	1	30		GEEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O[C@@H]2OCC	ZINC000095910153	291113139	/nfs/dbraw/zinc/11/31/39/291113139.db2.gz	UAJDBHNDCQVSJN-DNIUCPQASA-N	0	0	376.493	2.447	1	30	biogenic,in-vitro	GEEFRN
C=C1CCO[C@H]2C(=O)N(Cc3ccccc3)[C@]1(O)C(=O)N2Cc1ccccc1	ZINC000027843736	206254122	/nfs/dbraw/zinc/25/41/22/206254122.db2.gz	RDAKRORXLDBZQD-RBBKRZOGSA-N	0	0	378.428	2.049	1	30		GEEFRN
Cc1cc(Oc2ccc(Cl)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000003946519	206497524	/nfs/dbraw/zinc/49/75/24/206497524.db2.gz	QFOSKMIDNMXBIZ-UHFFFAOYSA-N	0	0	381.841	2.258	1	30		GEEFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C#N)cn12	ZINC000028652836	207346224	/nfs/dbraw/zinc/34/62/24/207346224.db2.gz	ZBRKDJSKLPGQOT-KEBDBYFISA-N	0	0	398.404	2.077	1	30		GEEFRN
N#Cc1ncc2nc1OCC/C=C\COc1ccc(CCO)cc1NC(=O)N2	ZINC000028826163	207350155	/nfs/dbraw/zinc/35/01/55/207350155.db2.gz	MKXGPXQGVLODEW-UPHRSURJSA-N	0	0	381.392	2.245	1	30		GEEFRN
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@](O)(C(=O)C[C@@H](C)OC)[C@H]2OC(=O)[C@@H](C)CC	ZINC000040935041	209094036	/nfs/dbraw/zinc/09/40/36/209094036.db2.gz	JAAHNMMVUXTONO-VRUSDNRSSA-N	0	0	396.480	2.197	1	30		GEEFRN
O=C(/C=C/c1ccc2c(c1)C(=O)C1(CCN(C(=O)c3ccccc3)CC1)O2)NO	ZINC000073224748	222269089	/nfs/dbraw/zinc/26/90/89/222269089.db2.gz	HHLURNRQBSBFSA-VQHVLOKHSA-N	0	0	392.411	2.455	1	30		GEEFRN
N#CC(=NNc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(N)=S	ZINC000100492146	526428662	/nfs/dbraw/zinc/42/86/62/526428662.db2.gz	ZEKKGDYTYQNRFI-QNGOZBTKSA-N	0	0	385.474	2.016	1	30		GEEFRN
O=C(O[C@@H](CS)[C@H](O)CS)c1csc([C@@H]2COc3ccccc3O2)n1	ZINC000011688488	581102199	/nfs/dbraw/zinc/10/21/99/581102199.db2.gz	ULZTVJKTSYZRPI-SWHYSGLUSA-N	0	0	399.515	2.402	1	30		GEEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	ZINC000004098214	291112889	/nfs/dbraw/zinc/11/28/89/291112889.db2.gz	VDPIGPWXCXCBKE-PTZLTHSXSA-N	0	0	392.448	2.481	1	30	biogenic,in-vitro	GEEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@H](O)C[C@H]4C(C)C(=O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000103584497	291115267	/nfs/dbraw/zinc/11/52/67/291115267.db2.gz	RAEJXUXLONPKPC-VXJCJUBTSA-N	0	0	378.465	2.314	1	30	biogenic,in-vitro	GEEFRN
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C=C4[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]([C@]43C)[C@@]2(C)C1=O	ZINC000070454198	291115298	/nfs/dbraw/zinc/11/52/98/291115298.db2.gz	YPYNMZZJJOTRBU-XYFHBYGRSA-N	0	0	390.476	2.262	1	30	biogenic,in-vitro	GEEFRN
NC(=O)c1cc(I)ccc1NC(=O)C#Cc1ccccc1	ZINC000096923729	209136011	/nfs/dbraw/zinc/13/60/11/209136011.db2.gz	JZURWIGFELHAQF-UHFFFAOYSA-N	0	0	390.180	2.380	1	30		GEEFRN
COc1cc2c(cc1OC)[C@H]1C(=O)c3cc4c(cc3[C@H]1N(CC#N)C2=O)OCO4	ZINC000026498858	207315212	/nfs/dbraw/zinc/31/52/12/207315212.db2.gz	CCWKRBBEHULVHD-RTBURBONSA-N	0	0	392.367	2.433	1	30		GEEFRN
O=C(NO)C(=O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	ZINC000028468319	207343007	/nfs/dbraw/zinc/34/30/07/207343007.db2.gz	SSUYTZIEGZJXKK-UHFFFAOYSA-N	0	0	398.400	2.058	1	30		GEEFRN
CCN1c2ccccc2S(=O)(=O)N=C1NN=Cc1ccc([N+](=O)[O-])s1	ZINC000028951267	207351474	/nfs/dbraw/zinc/35/14/74/207351474.db2.gz	WXFFIZCHISGSPT-DHDCSXOGSA-N	0	0	379.423	2.165	1	30		GEEFRN
CON=C(N)c1ccc(-c2cnc(-c3ccc(C(N)=NOC)cn3)s2)cc1	ZINC000049072950	207707372	/nfs/dbraw/zinc/70/73/72/207707372.db2.gz	OTTWROBAVZLWKV-UHFFFAOYSA-N	0	0	382.449	2.406	1	30		GEEFRN
C#Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1	ZINC000082151837	208083382	/nfs/dbraw/zinc/08/33/82/208083382.db2.gz	ADGIJJMDIJFDPZ-YBFXNURJSA-N	0	0	397.416	2.187	1	30		GEEFRN
O=C1OCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2	ZINC000100870447	208384164	/nfs/dbraw/zinc/38/41/64/208384164.db2.gz	WMKRYVCUWZVNMN-ZDUSSCGKSA-N	0	0	379.185	2.353	1	30		GEEFRN
COc1ccc(NC(=O)CO/N=C/C(=O)Nc2ccccc2C)c([N+](=O)[O-])c1	ZINC000007985192	221019452	/nfs/dbraw/zinc/01/94/52/221019452.db2.gz	SOMSXEMCWXZKRQ-VXLYETTFSA-N	0	0	386.364	2.491	3	30		GEEFRN
C=C1[C@@H](O)[C@@]23CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]2C[C@H](O)[C@@H]1[C@H]3OC(C)=O	ZINC000096902362	209135674	/nfs/dbraw/zinc/13/56/74/209135674.db2.gz	QGGYIHJDPBNGNQ-WINDMQPFSA-N	0	0	378.509	2.429	1	30		GEEFRN
OCCOc1ncc(C#Cc2ccc(O)cc2)cc1I	ZINC000028822532	206254830	/nfs/dbraw/zinc/25/48/30/206254830.db2.gz	NKVDHJGDPLMDJP-UHFFFAOYSA-N	0	0	381.169	2.163	1	30		GEEFRN
C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(C)(=O)=O	ZINC000028351074	206255633	/nfs/dbraw/zinc/25/56/33/206255633.db2.gz	YRBSHYLIBVCREO-GOSISDBHSA-N	0	0	399.520	2.061	1	30		GEEFRN
C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCC)[C@H]2CCCO)cc1	ZINC000013656785	206247318	/nfs/dbraw/zinc/24/73/18/206247318.db2.gz	NGCZUYRSDZYGON-JTAQYXEDSA-N	0	0	399.487	2.276	3	30		GEEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)[O-])ccc2Cl)[NH2+]1	ZINC000014947580	207032668	/nfs/dbraw/zinc/03/26/68/207032668.db2.gz	QKCRGRBXMIWGEO-IPYPFGDCSA-N	0	0	377.828	2.052	1	30		GEEFRN
COC(=N)[C@]1(C#N)N[C@@H](c2ccsc2)C(C#N)(C#N)N[C@@H]1c1ccsc1	ZINC000023478280	207277496	/nfs/dbraw/zinc/27/74/96/207277496.db2.gz	VLKISKAQWMZNTE-JJRVBVJISA-N	0	0	382.474	2.457	1	30		GEEFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(F)cn12	ZINC000028652826	207347039	/nfs/dbraw/zinc/34/70/39/207347039.db2.gz	SRHACBADLZEXMS-DJKKODMXSA-N	0	0	391.384	2.345	1	30		GEEFRN
CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(C#N)n(Cc3ccc(OC)cc3)c2C1=O	ZINC000028755801	207348873	/nfs/dbraw/zinc/34/88/73/207348873.db2.gz	QWNXFTSHAHDZAF-CVEARBPZSA-N	0	0	390.447	2.384	1	30		GEEFRN
CNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)c(Br)c1	ZINC000066076380	207877742	/nfs/dbraw/zinc/87/77/42/207877742.db2.gz	MIJKNKMBMNHFSM-CGOBSMCZSA-N	0	0	395.217	2.345	1	30		GEEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1	ZINC000073100865	208032040	/nfs/dbraw/zinc/03/20/40/208032040.db2.gz	JBTSARYCQWGDSZ-UHFFFAOYSA-N	0	0	387.248	2.208	1	30		GEEFRN
O=CCN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)c2ccco2)C1=O	ZINC000073129560	208033205	/nfs/dbraw/zinc/03/32/05/208033205.db2.gz	QGQGVHGYNHHBRG-HXUWFJFHSA-N	0	0	387.395	2.419	1	30		GEEFRN
CCCC(=O)OCOP(=O)(CCCC(=O)N(C)O)OCOC(=O)CCC	ZINC000084604940	208093723	/nfs/dbraw/zinc/09/37/23/208093723.db2.gz	DOWGXUIUOLOBJD-UHFFFAOYSA-N	0	0	397.361	2.442	1	30		GEEFRN
C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@H]12	ZINC000143837129	208485354	/nfs/dbraw/zinc/48/53/54/208485354.db2.gz	UPQZFJLURANFLH-CRWIJSPXSA-N	0	0	376.493	2.028	1	30		GEEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCc1ccccc1	ZINC000072323543	222225870	/nfs/dbraw/zinc/22/58/70/222225870.db2.gz	RUHVORINHALPTA-UHFFFAOYSA-N	0	0	376.416	2.444	2	30		GEEFRN
C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(C#N)cn1c23	ZINC000073224557	222268423	/nfs/dbraw/zinc/26/84/23/222268423.db2.gz	RLVQQMZIWWFBPH-NSHDSACASA-N	0	0	382.399	2.247	1	30		GEEFRN
C[C@H]1COc2c(NCCCn3cccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23	ZINC000073386156	222271266	/nfs/dbraw/zinc/27/12/66/222271266.db2.gz	RVTPASXIVVSLSI-NSHDSACASA-N	0	0	382.399	2.247	1	30		GEEFRN
C=C1C(=O)[C@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000031794199	291113103	/nfs/dbraw/zinc/11/31/03/291113103.db2.gz	ZQKZJBMQBWMNHT-WPFJWBHQSA-N	0	0	390.476	2.367	1	30	biogenic,in-vitro	GEEFRN
C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	ZINC000038331802	291113495	/nfs/dbraw/zinc/11/34/95/291113495.db2.gz	BBTINGNPUAXELD-QPOFKBRPSA-N	0	0	396.439	2.457	1	30	biogenic,in-vitro	GEEFRN
C=C(C)[C@H]1C/C2=C(\C(=O)OC)[C@@H]3O[C@@](C)(CC3=O)C[C@@H]3C=C(C(=O)O3)[C@H](C1)O2	ZINC000028973256	206255713	/nfs/dbraw/zinc/25/57/13/206255713.db2.gz	UNTGQDGFBQQJKZ-SUCYXBIQSA-N	0	0	388.416	2.157	1	30		GEEFRN
C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1O)C2	ZINC000066124385	206281318	/nfs/dbraw/zinc/28/13/18/206281318.db2.gz	GIROBNCADSJPIJ-OQBWYENPSA-N	0	0	386.400	2.442	3	30	in-vitro	GEEFRN
O=C(NCC(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cc2nn[nH]n2)c1	ZINC000028020928	207334791	/nfs/dbraw/zinc/33/47/91/207334791.db2.gz	LXUOAXPVQWGIIW-UHFFFAOYSA-N	0	0	385.243	2.353	1	30		GEEFRN
N#Cc1ncc2nc1OCCCCCOc1ccc(OCCO)cc1NC(=O)N2	ZINC000028826261	207350240	/nfs/dbraw/zinc/35/02/40/207350240.db2.gz	QXPIFEXZWFMPLJ-UHFFFAOYSA-N	0	0	399.407	2.305	1	30		GEEFRN
N#Cc1ccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c1	ZINC000040422416	207600213	/nfs/dbraw/zinc/60/02/13/207600213.db2.gz	ARXMSIYPWNHGHD-UHFFFAOYSA-N	0	0	386.411	2.207	1	30		GEEFRN
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12	ZINC000073199329	208034670	/nfs/dbraw/zinc/03/46/70/208034670.db2.gz	MEVWFAZUVZWPLY-VXLYETTFSA-N	0	0	398.404	2.077	1	30		GEEFRN
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1	ZINC000073404110	208036642	/nfs/dbraw/zinc/03/66/42/208036642.db2.gz	AFHDVSQBDWGAQU-CQSZACIVSA-N	0	0	394.474	2.248	1	30		GEEFRN
COc1cc(-c2[nH]c(=S)n3c(n[nH]c3=S)c2C#N)cc(OC)c1OC	ZINC000096932746	208329907	/nfs/dbraw/zinc/32/99/07/208329907.db2.gz	AESCWEQMMVJEIN-UHFFFAOYSA-N	0	0	375.435	2.266	1	30		GEEFRN
C/C(=C\CC[C@](C)(O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1)CC[C@@H](O)C(C)(C)O	ZINC000096933285	208330482	/nfs/dbraw/zinc/33/04/82/208330482.db2.gz	GNNBTXNIZDKENT-YIVRKDDVSA-N	0	0	382.497	2.143	1	30		GEEFRN
C[N+](C)(C)CCNC(=O)c1ccc2c(c1)/C(=C1/[N-]c3ccccc3C1=O)C(=O)N2	ZINC000100768476	208380745	/nfs/dbraw/zinc/38/07/45/208380745.db2.gz	UWNPSYAWZHBCNM-UHFFFAOYSA-O	0	0	391.451	2.094	1	30		GEEFRN
NC(=[NH2+])NN=C1c2ccccc2C[C@@H]1Sc1nc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000101277676	208390001	/nfs/dbraw/zinc/39/00/01/208390001.db2.gz	UAVXDNAIZZVCLP-UGHXVNEISA-N	0	0	381.421	2.166	1	30		GEEFRN
C#CCNc1cccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2)cc1=O	ZINC000003807483	208465314	/nfs/dbraw/zinc/46/53/14/208465314.db2.gz	CQXCEEABNMRESO-IBGZPJMESA-N	0	0	391.427	2.220	1	30		GEEFRN
C#CCn1c(=O)c2nc(Cc3c(F)cccc3F)[nH]c2n(Cc2ccco2)c1=O	ZINC000045348480	209095970	/nfs/dbraw/zinc/09/59/70/209095970.db2.gz	XGTLPGBZBAYREK-UHFFFAOYSA-N	0	0	396.353	2.030	1	30		GEEFRN
C=C1[C@H]2C[C@@]3(C(=O)O[C@@H]4O[C@H](OCC)[C@H]5[C@]4([C@H]3CC2)[C@@H](O)CCC5(C)C)[C@@H]1O	ZINC000085531850	291113499	/nfs/dbraw/zinc/11/34/99/291113499.db2.gz	CCGBOHDRLKTYOQ-WAJLHGDKSA-N	0	0	392.492	2.379	1	30	biogenic,in-vitro	GEEFRN
O=S(=O)(c1ccc(NC(=S)NN=C2CCCCC2)cc1)N1CCOCC1	ZINC000005659670	209607759	/nfs/dbraw/zinc/60/77/59/209607759.db2.gz	MBWMMYMGDAUIAU-UHFFFAOYSA-N	0	0	396.538	2.314	3	30		GEEFRN
C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)[C@H](OC)/C=C\[C@@H](C)C1	ZINC000169361970	209184863	/nfs/dbraw/zinc/18/48/63/209184863.db2.gz	QPAKKFXBRDOIDW-IFHPTHNVSA-N	0	0	380.481	2.350	1	30		GEEFRN
C=CCSC[C@H]1O[C@@H](n2c(CC)nc3c2cccc3[N+](=O)[O-])[C@H](O)[C@@H]1O	ZINC000028956621	209180676	/nfs/dbraw/zinc/18/06/76/209180676.db2.gz	RODCNTDXSWDOSF-BASLNEPJSA-N	0	0	379.438	2.045	1	30		GEEFRN
C#CCN1CCN([C@@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)CC1	ZINC000062225006	212064959	/nfs/dbraw/zinc/06/49/59/212064959.db2.gz	XXQDWDXZPNXTEX-OAQYLSRUSA-N	0	0	390.466	2.201	1	30		GEEFRN
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ncccc4c3C2)CC1	ZINC000095554292	211277104	/nfs/dbraw/zinc/27/71/04/211277104.db2.gz	QNQMLBYWCKPFEB-HZPDHXFCSA-N	0	0	391.475	2.426	1	30		GEEFRN
CCN/C(=N\S(=O)(=O)c1c(Cl)nc2sccn21)N1C[C@H](CC)C=N1	ZINC000072124406	211072045	/nfs/dbraw/zinc/07/20/45/211072045.db2.gz	XUEOUVHAJCNAJN-SECBINFHSA-N	0	0	388.906	2.031	1	30		GEEFRN
O=C(O[C@H](CS)[C@@H](O)CS)c1csc([C@H]2COc3ccccc3O2)n1	ZINC000253712293	581102185	/nfs/dbraw/zinc/10/21/85/581102185.db2.gz	ULZTVJKTSYZRPI-ZLKJLUDKSA-N	0	0	399.515	2.402	1	30		GEEFRN
C/C(CN1C(=O)c2ccccc2C1=O)=N\NS(=O)(=O)c1ccc(Cl)cc1	ZINC000017212461	210207573	/nfs/dbraw/zinc/20/75/73/210207573.db2.gz	UGYNQLYSUIBXKM-YBFXNURJSA-N	0	0	391.836	2.290	1	30		GEEFRN
COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1OC	ZINC000013493385	210065567	/nfs/dbraw/zinc/06/55/67/210065567.db2.gz	IMQKXTRDVUWCMO-BJMVGYQFSA-N	0	0	378.406	2.023	1	30		GEEFRN
C=CCSc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000032138374	209180361	/nfs/dbraw/zinc/18/03/61/209180361.db2.gz	RKDAJRLJLOVZQC-AAVRWANBSA-N	0	0	391.276	2.233	1	30		GEEFRN
C=CCNC(=O)[C@@](C=C)(CC)N(CCCn1ccnc1)C(=O)c1cccnc1	ZINC000028953385	209179611	/nfs/dbraw/zinc/17/96/11/209179611.db2.gz	KIKLTBGXSMFZCR-OAQYLSRUSA-N	0	0	381.480	2.448	1	30		GEEFRN
C=CC[C@@]12C[C@H](OC)[C@@H](O)[C@@](OC)([C@@H]1O)[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	ZINC000040896196	212043416	/nfs/dbraw/zinc/04/34/16/212043416.db2.gz	ARPWINJFGMKMTO-LSBKNMPISA-N	0	0	376.449	2.237	1	30		GEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H]1OC(=O)O[C@@H]1[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000040741442	212041954	/nfs/dbraw/zinc/04/19/54/212041954.db2.gz	WAHMQXXARQWUSX-VNPGRRLCSA-N	0	0	394.464	2.131	1	30		GEEFRN
C=CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O	ZINC000045349503	212043069	/nfs/dbraw/zinc/04/30/69/212043069.db2.gz	OCYNMYPMSJPZPM-UHFFFAOYSA-N	0	0	382.445	2.376	1	30		GEEFRN
COc1c(C)cnc(Cn2cc(C#CCCO)c3c2nc(N)nc3Cl)c1C	ZINC000043132636	212043076	/nfs/dbraw/zinc/04/30/76/212043076.db2.gz	IUDRMGNLGRKNHR-UHFFFAOYSA-N	0	0	385.855	2.470	1	30		GEEFRN
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@](O)(C(=O)C[C@@H](C)OC)[C@H]2OC(=O)[C@H](C)CC	ZINC000040935039	212040420	/nfs/dbraw/zinc/04/04/20/212040420.db2.gz	JAAHNMMVUXTONO-RLKWPYIPSA-N	0	0	396.480	2.197	1	30		GEEFRN
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)NO)c2ccc(OC)cc2)cc1	ZINC000013585991	209163368	/nfs/dbraw/zinc/16/33/68/209163368.db2.gz	NOIOOWNKXMUESY-SFHVURJKSA-N	0	0	389.429	2.118	1	30		GEEFRN
O=C1OCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2	ZINC000100870446	211392279	/nfs/dbraw/zinc/39/22/79/211392279.db2.gz	WMKRYVCUWZVNMN-CYBMUJFWSA-N	0	0	379.185	2.353	1	30		GEEFRN
CC(C)=CCC[C@](C)(O)[C@H](O)CC[C@](C)(O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1	ZINC000096933284	211352167	/nfs/dbraw/zinc/35/21/67/211352167.db2.gz	AVLXNKGSFZAMJF-UTYXMITFSA-N	0	0	382.497	2.143	1	30		GEEFRN
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Br)c21	ZINC000096270279	211328909	/nfs/dbraw/zinc/32/89/09/211328909.db2.gz	XTSDSKNXFWPJCS-NSHDSACASA-N	0	0	387.237	2.242	1	30		GEEFRN
CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2c(c1)CCO2	ZINC000073169698	211125528	/nfs/dbraw/zinc/12/55/28/211125528.db2.gz	OOUAVDQEGOBVOR-QGZVFWFLSA-N	0	0	384.498	2.188	1	30		GEEFRN
N#Cc1cncnc1NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1	ZINC000040423118	221923888	/nfs/dbraw/zinc/92/38/88/221923888.db2.gz	GRAWFCIXPWSUMP-UHFFFAOYSA-N	0	0	392.448	2.221	1	30		GEEFRN
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F)NO	ZINC000013808316	210092586	/nfs/dbraw/zinc/09/25/86/210092586.db2.gz	HVHBPSLGXXXKOR-UHFFFAOYSA-N	0	0	380.307	2.413	1	30		GEEFRN
CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	ZINC000013438427	210060942	/nfs/dbraw/zinc/06/09/42/210060942.db2.gz	RBLCSCFFNCADJO-CLYVBNDRSA-N	0	0	390.376	2.482	1	30		GEEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	ZINC000095919371	291112871	/nfs/dbraw/zinc/11/28/71/291112871.db2.gz	VDPIGPWXCXCBKE-VFIBZFOVSA-N	0	0	392.448	2.481	1	30	biogenic,in-vitro	GEEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(COC3=O)[C@H](COC(C)=O)C(C)(C)CC[C@@H]1O	ZINC000095913316	291113127	/nfs/dbraw/zinc/11/31/27/291113127.db2.gz	PLUCPUGZZMBUKF-PTMKQUBYSA-N	0	0	390.476	2.431	1	30	biogenic,in-vitro	GEEFRN
COc1cc(/C=N/n2c(=O)n(C(C)=O)nc2-c2ccccc2)cc(OC)c1OC	ZINC000001658403	209335583	/nfs/dbraw/zinc/33/55/83/209335583.db2.gz	NMDHLFFHLRIBAM-CIAFOILYSA-N	0	0	396.403	2.280	1	30		GEEFRN
CCCCc1ccc(C#Cc2ccc(S(=O)(=O)NCC(=O)NO)s2)cc1	ZINC000072175266	212057275	/nfs/dbraw/zinc/05/72/75/212057275.db2.gz	YZKJTNXYLZWHHJ-UHFFFAOYSA-N	0	0	392.502	2.274	1	30		GEEFRN
C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCOC	ZINC000008691395	209161610	/nfs/dbraw/zinc/16/16/10/209161610.db2.gz	KKKWIPVRWPEFOH-UHFFFAOYSA-N	0	0	393.440	2.398	3	30		GEEFRN
C=C1C(=O)C2=C(C(=O)C1OC)[C@H](COC(=O)/C(C)=C\C)N(C=CC(C)=O)C=C2	ZINC000042875963	209195390	/nfs/dbraw/zinc/19/53/90/209195390.db2.gz	PUTNBDBETDXSKU-XFVBSFLXSA-N	0	0	385.416	2.165	1	30		GEEFRN
O=C1CNCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(COCC1=O)N2	ZINC000100867496	211392101	/nfs/dbraw/zinc/39/21/01/211392101.db2.gz	QEEDKXZKVVYCRQ-OAHLLOKOSA-N	0	0	393.212	2.395	1	30		GEEFRN
CC(=O)OCC1C[C@H](OCc2ccc(-c3ccccc3)cc2)C(=O)[C@@H](O)C1=O	ZINC000095559427	211277655	/nfs/dbraw/zinc/27/76/55/211277655.db2.gz	WBXWICRZQFIZRY-BVSLBCMMSA-N	0	0	382.412	2.033	1	30		GEEFRN
C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CN3c2ccccc2[N+](=O)[O-])[C@]2(C)C(=O)C=C[C@@]12O	ZINC000072177598	211082381	/nfs/dbraw/zinc/08/23/81/211082381.db2.gz	QVUULWVRFFVRSG-UVOMVZFTSA-N	0	0	398.415	2.001	1	30		GEEFRN
CCNC(=O)CN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	ZINC000072141566	211074400	/nfs/dbraw/zinc/07/44/00/211074400.db2.gz	PEYKHVFQRBURNY-OAHLLOKOSA-N	0	0	383.370	2.329	1	30		GEEFRN
COC1(OC)CC[C@@H]2O[C@]2(CO)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1	ZINC000040973381	221936774	/nfs/dbraw/zinc/93/67/74/221936774.db2.gz	NDUPJGKTZRYOBW-KGTMTUTGSA-N	0	0	384.513	2.394	1	30		GEEFRN
O=C(NO)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccccc3)CC1)O2	ZINC000073223133	222268678	/nfs/dbraw/zinc/26/86/78/222268678.db2.gz	WUPOMRLPCADTBG-UHFFFAOYSA-N	0	0	380.400	2.446	1	30		GEEFRN
CC1(C)C(=O)N(C23CCC(C(N)=O)(CC2)CC3)C[C@@H]1COc1ccc(C#N)cn1	ZINC000036286246	581091372	/nfs/dbraw/zinc/09/13/72/581091372.db2.gz	RIECCHAKVDPPHN-NYYVNYEXSA-N	0	0	396.491	2.395	1	30		GEEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](OCC)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000095911574	291113135	/nfs/dbraw/zinc/11/31/35/291113135.db2.gz	NTFNONFOLQQJBP-YOUWFLLPSA-N	0	0	390.476	2.240	1	30	biogenic,in-vitro	GEEFRN
C#CCNc1ncnc2sc3c(ncn(-c4ccc5c(c4)OCO5)c3=O)c21	ZINC000071294345	212056273	/nfs/dbraw/zinc/05/62/73/212056273.db2.gz	ZWGHMVXHXRTKNE-UHFFFAOYSA-N	0	0	377.385	2.164	1	30		GEEFRN
NC(N)=NC(=O)c1ccc(C2CCN(C(=O)C3CC3)CC2)c(C(F)(F)F)c1	ZINC000095556969	211277674	/nfs/dbraw/zinc/27/76/74/211277674.db2.gz	AZBYJNPBRNIJSK-UHFFFAOYSA-N	0	0	382.386	2.235	1	30		GEEFRN
Cn1nnnc1NC(=O)N1CCC2(C[C@H](c3cccc(Cl)c3)CO2)CC1	ZINC000073169564	211125598	/nfs/dbraw/zinc/12/55/98/211125598.db2.gz	PBXRCXSQLYJXRY-ZDUSSCGKSA-N	0	0	376.848	2.448	1	30		GEEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1ccc2c(c1)OCO2	ZINC000072322916	211090579	/nfs/dbraw/zinc/09/05/79/211090579.db2.gz	LXLAPQMMPCLWSE-UHFFFAOYSA-N	0	0	392.371	2.452	2	30		GEEFRN
O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1	ZINC000072111259	211069578	/nfs/dbraw/zinc/06/95/78/211069578.db2.gz	XQXSQQVRMVVPJW-UHFFFAOYSA-N	0	0	377.418	2.307	1	30		GEEFRN
CNC1=CC(=O)c2c(cc(C/C=C/CO)c([C@H](O)c3ccccc3)c2OC)C1=O	ZINC000028337842	210526256	/nfs/dbraw/zinc/52/62/56/210526256.db2.gz	RIWLOFQSBMHEJV-IRUYWQDXSA-N	0	0	393.439	2.350	1	30		GEEFRN
CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)C(=O)[C@@](C)(C(=O)OC)O1	ZINC000013366076	210059729	/nfs/dbraw/zinc/05/97/29/210059729.db2.gz	AWPSWILWXHEXFW-NRFANRHFSA-N	0	0	386.400	2.453	1	30		GEEFRN
C=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000085925956	291112845	/nfs/dbraw/zinc/11/28/45/291112845.db2.gz	ZHYIJNZAFWADIN-MKCQCGJXSA-N	0	0	392.448	2.244	1	30	biogenic	GEEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@](O)(C(=O)C[C@@H](C)OC)[C@H]2OC(=O)[C@@H](C)CC	ZINC000038988885	291113115	/nfs/dbraw/zinc/11/31/15/291113115.db2.gz	JAAHNMMVUXTONO-XQUHNXFLSA-N	0	0	396.480	2.197	1	30	biogenic,in-vitro	GEEFRN
Cc1cc(Nc2cccc(Cl)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000003918709	209456167	/nfs/dbraw/zinc/45/61/67/209456167.db2.gz	ONZBYQNJDSNGFG-UHFFFAOYSA-N	0	0	380.857	2.209	1	30		GEEFRN
C=C(CO)C(=O)OC/C1=C/C[C@@H]2C(=C)C(=O)O[C@H]2C/C(COC(C)=O)=C/CC1	ZINC000169349565	209185598	/nfs/dbraw/zinc/18/55/98/209185598.db2.gz	JLKCJLUXLKLGDC-VIWLTQHASA-N	0	0	390.432	2.166	1	30		GEEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@@H](O)[C@@](C)(COC(C)=O)[C@H]1CC3	ZINC000028638249	209180683	/nfs/dbraw/zinc/18/06/83/209180683.db2.gz	CHKPKMQLJUVPLP-DOJKHQBHSA-N	0	0	378.509	2.431	1	30		GEEFRN
CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(N2CCOCC2)c1	ZINC000095589464	212067828	/nfs/dbraw/zinc/06/78/28/212067828.db2.gz	DNZHKQMESCYJCG-CQSZACIVSA-N	0	0	381.480	2.204	1	30		GEEFRN
C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@@H]31)O[C@H]2OCC	ZINC000040937047	212041293	/nfs/dbraw/zinc/04/12/93/212041293.db2.gz	ISTMZKUQIYPSSB-KUSUPKCZSA-N	0	0	390.432	2.211	1	30		GEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H]1OC(=O)O[C@@H]1[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027550989	209178485	/nfs/dbraw/zinc/17/84/85/209178485.db2.gz	WAHMQXXARQWUSX-DTJMSZLHSA-N	0	0	394.464	2.131	1	30		GEEFRN
C#CCNc1cccc(-c2ccc(N3C[C@@H](CNC(C)=O)OC3=O)cc2)cc1=O	ZINC000001539098	209168883	/nfs/dbraw/zinc/16/88/83/209168883.db2.gz	CQXCEEABNMRESO-LJQANCHMSA-N	0	0	391.427	2.220	1	30		GEEFRN
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)NO)c2ccc(OC)cc2)cc1	ZINC000013585993	209162837	/nfs/dbraw/zinc/16/28/37/209162837.db2.gz	NOIOOWNKXMUESY-GOSISDBHSA-N	0	0	389.429	2.118	1	30		GEEFRN
C=CCNS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1	ZINC000013808729	209165079	/nfs/dbraw/zinc/16/50/79/209165079.db2.gz	VVLCJIFBCLQQDO-GFCCVEGCSA-N	0	0	386.779	2.056	1	30		GEEFRN
C=C(CO)C(=O)OC/C1=C/C[C@@H]2C(=C)C(=O)O[C@H]2C/C(COC(C)=O)=C\CC1	ZINC000013585347	209163448	/nfs/dbraw/zinc/16/34/48/209163448.db2.gz	JLKCJLUXLKLGDC-MPXFEKFJSA-N	0	0	390.432	2.166	1	30		GEEFRN
COc1ccc2c(c1)[C@@H]1CNC(=CC(=O)c3cccc([N+](=O)[O-])c3)C(=O)N1CC2	ZINC000096934357	211353608	/nfs/dbraw/zinc/35/36/08/211353608.db2.gz	BSTCFTYEDNOGCK-LOHYDARVSA-N	0	0	393.399	2.399	1	30		GEEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCc1cccc(OC)c1	ZINC000072323597	211090118	/nfs/dbraw/zinc/09/01/18/211090118.db2.gz	AFJPVKGXJLCECW-UHFFFAOYSA-N	0	0	392.415	2.410	2	30		GEEFRN
NC(=S)N/N=C(\c1ccc(I)cc1)c1ccccn1	ZINC000072114485	211070119	/nfs/dbraw/zinc/07/01/19/211070119.db2.gz	RXJHAOUDLCMCCW-SFQUDFHCSA-N	0	0	382.230	2.272	1	30		GEEFRN
CC1=C2OCCCCN3c4ccc([N+](=O)[O-])cc4[C@](O)(C3=O)[C@@]2(C)SC1=O	ZINC000071317078	211045616	/nfs/dbraw/zinc/04/56/16/211045616.db2.gz	ZGAAYTOYHTXHQC-ROUUACIJSA-N	0	0	390.417	2.246	1	30		GEEFRN
C[C@@](CCc1ccc(-c2ccc3c(c2)OCO3)cc1)(C(=O)NO)S(C)(=O)=O	ZINC000068266896	211033973	/nfs/dbraw/zinc/03/39/73/211033973.db2.gz	NUJZDOQEEVSPKK-LJQANCHMSA-N	0	0	391.445	2.324	1	30		GEEFRN
CSc1nc(Cl)c(C#N)c(NCCc2ccc(S(N)(=O)=O)cc2)n1	ZINC000064526465	210939642	/nfs/dbraw/zinc/93/96/42/210939642.db2.gz	KGPDPAGUNPLPNL-UHFFFAOYSA-N	0	0	383.886	2.026	1	30		GEEFRN
COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1	ZINC000036388598	210726113	/nfs/dbraw/zinc/72/61/13/210726113.db2.gz	YDQSLPBKZFAYRC-QFBILLFUSA-N	0	0	395.459	2.298	3	30		GEEFRN
Cc1ccc(N2C(=O)N[C@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1	ZINC000040949471	221935778	/nfs/dbraw/zinc/93/57/78/221935778.db2.gz	SKABNCUDYKCTFK-FQEVSTJZSA-N	0	0	391.408	2.470	1	30		GEEFRN
C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C[C@H](OS(N)(=O)=O)CC[C@@]43C)[C@H]1CCC2=O	ZINC000261143435	581091267	/nfs/dbraw/zinc/09/12/67/581091267.db2.gz	NLZQPPGKBLUUGV-XFRGTPKLSA-N	0	0	381.494	2.286	1	30		GEEFRN
N#Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1	ZINC000013560120	210068202	/nfs/dbraw/zinc/06/82/02/210068202.db2.gz	FIKCUNQQOIUGKX-UHFFFAOYSA-N	0	0	380.492	2.390	1	30		GEEFRN
COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1OC	ZINC000001489488	209331201	/nfs/dbraw/zinc/33/12/01/209331201.db2.gz	MWBVVOSAOJSWLG-BJMVGYQFSA-N	0	0	378.406	2.023	1	30		GEEFRN
C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCCCO)C2)cc1	ZINC000013656807	209163081	/nfs/dbraw/zinc/16/30/81/209163081.db2.gz	OBPMKMYSDXGPRP-CTNGQTDRSA-N	0	0	385.460	2.030	3	30		GEEFRN
COC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1[C@@H]1C(=C[C@@H]2C)O[C@@H]2OC3(CCCCC3)O[C@@H]21	ZINC000169300686	211631454	/nfs/dbraw/zinc/63/14/54/211631454.db2.gz	UEKFZHGANHISGR-UNJPLAKWSA-N	0	0	388.416	2.052	1	30		GEEFRN
CNC1=CC(=O)c2c(cc(C/C=C/CO)c([C@@H](O)c3ccccc3)c2OC)C1=O	ZINC000101361961	211398428	/nfs/dbraw/zinc/39/84/28/211398428.db2.gz	RIWLOFQSBMHEJV-BXKJMJEDSA-N	0	0	393.439	2.350	1	30		GEEFRN
N#Cc1ccc(CN(Cc2cc(-c3ccccc3)on2)[C@H](CO)C(N)=O)cc1	ZINC000084480432	211168615	/nfs/dbraw/zinc/16/86/15/211168615.db2.gz	FFJAIHWRNIWTJL-LJQANCHMSA-N	0	0	376.416	2.062	1	30		GEEFRN
CC1=CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(CO)=C[C@H]2O	ZINC000066103158	211001673	/nfs/dbraw/zinc/00/16/73/211001673.db2.gz	ZDPDGXFDHFNCDK-OJXKLFIISA-N	0	0	376.493	2.148	1	30		GEEFRN
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	ZINC000040475247	210787791	/nfs/dbraw/zinc/78/77/91/210787791.db2.gz	YYZXYYHUGHQGHI-ASCNRHBSSA-N	0	0	394.483	2.120	1	30		GEEFRN
O=C1Nc2ccc(F)cc2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1	ZINC000096908213	136187713	/nfs/dbraw/zinc/18/77/13/136187713.db2.gz	PGXCNSAUTZKBOI-UHFFFAOYSA-N	0	0	383.452	2.179	1	30		GEEFRN
CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1	ZINC000034801778	581093877	/nfs/dbraw/zinc/09/38/77/581093877.db2.gz	NRCQPJPKKZDRND-HRCADAONSA-N	0	0	395.887	2.082	1	30		GEEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)[O-])cc2Cl)[NH2+]1	ZINC000014947576	210131384	/nfs/dbraw/zinc/13/13/84/210131384.db2.gz	OOTQGBQMGZXPSV-IPYPFGDCSA-N	0	0	377.828	2.052	1	30		GEEFRN
CC(C)(C)OC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NCC#N	ZINC000013676577	210077666	/nfs/dbraw/zinc/07/76/66/210077666.db2.gz	HFIXINSRDQMCHS-QMMMGPOBSA-N	0	0	393.312	2.458	1	30		GEEFRN
C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C[C@@H](OS(N)(=O)=O)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000013530393	210065265	/nfs/dbraw/zinc/06/52/65/210065265.db2.gz	NLZQPPGKBLUUGV-GINZOMEDSA-N	0	0	381.494	2.286	1	30		GEEFRN
C=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	ZINC000085925940	291113130	/nfs/dbraw/zinc/11/31/30/291113130.db2.gz	PMLDPELCCCGCIU-GHRRMOLYSA-N	0	0	394.464	2.324	1	30	biogenic	GEEFRN
CS(=O)(=O)N1CCC2(CCN(C(=O)Nc3cccc(C#N)c3)CC2)CC1	ZINC000003956115	209456229	/nfs/dbraw/zinc/45/62/29/209456229.db2.gz	XGVABYVOQSSBOV-UHFFFAOYSA-N	0	0	376.482	2.228	1	30		GEEFRN
C#CCN1CCN([C@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)CC1	ZINC000058592471	212061375	/nfs/dbraw/zinc/06/13/75/212061375.db2.gz	XXQDWDXZPNXTEX-NRFANRHFSA-N	0	0	390.466	2.201	1	30		GEEFRN
C=C(COC)C1=CCC(C(=O)OC)(C(=O)OC)[C@H](C[N+](=O)[O-])c2ccccc21	ZINC000066157617	209135780	/nfs/dbraw/zinc/13/57/80/209135780.db2.gz	ZZYJIQKHYAUYJD-QGZVFWFLSA-N	0	0	389.404	2.369	1	30		GEEFRN
Cc1nn(-c2ccc(C3N=NC(=S)O3)cc2)c(=O)n1N=Cc1cscn1	ZINC000098083101	211377492	/nfs/dbraw/zinc/37/74/92/211377492.db2.gz	DTDOOUIZMNATRP-UBKPWBPPSA-N	0	0	385.434	2.020	1	30		GEEFRN
Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)o1	ZINC000072127965	211072562	/nfs/dbraw/zinc/07/25/62/211072562.db2.gz	ONFOWENUUBUHBJ-LSDHHAIUSA-N	0	0	382.420	2.390	1	30		GEEFRN
CC1=C2OCCCCN3c4ccc([N+](=O)[O-])cc4[C@@](O)(C3=O)[C@]2(C)SC1=O	ZINC000071317081	211045556	/nfs/dbraw/zinc/04/55/56/211045556.db2.gz	ZGAAYTOYHTXHQC-QZTJIDSGSA-N	0	0	390.417	2.246	1	30		GEEFRN
CC1(C)CC(=O)C2=C(C1)Nc1nc(N)[nH]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000066101291	211001603	/nfs/dbraw/zinc/00/16/03/211001603.db2.gz	JCMALSYZLMWWOQ-ZDUSSCGKSA-N	0	0	381.392	2.461	1	30		GEEFRN
CC1(C)CC(=O)C2=C(C1)Nc1nc(NN)[nH]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000066100234	211000647	/nfs/dbraw/zinc/00/06/47/211000647.db2.gz	SEOINVSZSYAZJX-ZDUSSCGKSA-N	0	0	396.407	2.164	1	30		GEEFRN
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCC2CC2)nc1	ZINC000028566112	210529284	/nfs/dbraw/zinc/52/92/84/210529284.db2.gz	SYJUJXUSQXABKY-UHFFFAOYSA-N	0	0	385.371	2.383	1	30		GEEFRN
CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C	ZINC000027985458	221664050	/nfs/dbraw/zinc/66/40/50/221664050.db2.gz	ZQYXGYRPZWELDJ-ZBFHGGJFSA-N	0	0	388.917	2.373	1	30		GEEFRN
CCCCCCCCCCCNS(=O)(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000036338601	717125270	/nfs/dbraw/zinc/12/52/70/717125270.db2.gz	KRDBOYJVOTWQAT-KRWDZBQOSA-O	0	0	394.602	2.491	1	30		GEEFRN
CCCC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@H](C=O)CC(C)C	ZINC000013493519	210065131	/nfs/dbraw/zinc/06/51/31/210065131.db2.gz	RNNQKUIAFGJKSO-RDJZCZTQSA-N	0	0	386.489	2.393	1	30		GEEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)CC[C@@](C)(C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)O3	ZINC000085723978	291112855	/nfs/dbraw/zinc/11/28/55/291112855.db2.gz	KDOFWZCFPICUAR-HZJZGNGJSA-N	0	0	394.464	2.276	1	30	biogenic	GEEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CO)[C@H](COC(C)=O)C(C)(C)CC[C@@H]1OC3=O	ZINC000095913317	291113142	/nfs/dbraw/zinc/11/31/42/291113142.db2.gz	NKCGACSGQBTGJP-PTMKQUBYSA-N	0	0	390.476	2.431	1	30	biogenic,in-vitro	GEEFRN
COc1cc(O)c(C[C@H](O)C(C)(C)O)c(O)c1C(=O)/C=C\c1ccc(O)cc1	ZINC000095919426	291115951	/nfs/dbraw/zinc/11/59/51/291115951.db2.gz	HQUDPNXJKFHASX-KKMIYCERSA-N	0	0	388.416	2.382	1	30	biogenic,in-vitro	GEEFRN
COc1cc(OC)c(C(=O)/C(=N\C2CCCC2)n2ncc(C#N)c2N)cc1OC	ZINC000299836362	541109649	/nfs/dbraw/zinc/10/96/49/541109649.db2.gz	ZBLIRQBFZAKAQO-HIXSDJFHSA-N	0	0	397.435	2.435	1	30		GEEFRN
C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)[C@@H](OC)/C=C\[C@@H](C)C1	ZINC000169304975	209185203	/nfs/dbraw/zinc/18/52/03/209185203.db2.gz	QPAKKFXBRDOIDW-DRUKLJGASA-N	0	0	380.481	2.350	1	30		GEEFRN
C=CCSc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049785046	212057283	/nfs/dbraw/zinc/05/72/83/212057283.db2.gz	RKDAJRLJLOVZQC-SYQHCUMBSA-N	0	0	391.276	2.233	1	30		GEEFRN
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@](O)(C(=O)C[C@H](C)OC)[C@H]2OC(=O)[C@@H](C)CC	ZINC000040935045	212041617	/nfs/dbraw/zinc/04/16/17/212041617.db2.gz	JAAHNMMVUXTONO-KEDXNOOISA-N	0	0	396.480	2.197	1	30		GEEFRN
C=C(COC)C1=CCC(C(=O)OC)(C(=O)OC)[C@@H](C[N+](=O)[O-])c2ccccc21	ZINC000008860388	209161529	/nfs/dbraw/zinc/16/15/29/209161529.db2.gz	ZZYJIQKHYAUYJD-KRWDZBQOSA-N	0	0	389.404	2.369	1	30		GEEFRN
CCOC(=O)Cn1c2ccccc2nc(N=NCc2ccc(N(C)C)cc2)c1=O	ZINC000096933305	211352974	/nfs/dbraw/zinc/35/29/74/211352974.db2.gz	WAULTMITKFDJRP-LPYMAVHISA-N	0	0	393.447	2.472	1	30		GEEFRN
C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@H](O)[C@H]2CO1	ZINC000084634322	211172688	/nfs/dbraw/zinc/17/26/88/211172688.db2.gz	JCQWLKQBYHSHOG-NRKPLWJESA-N	0	0	386.400	2.298	1	30		GEEFRN
COc1cc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc(OC)c1OC	ZINC000073161674	211123652	/nfs/dbraw/zinc/12/36/52/211123652.db2.gz	RUMKQPMXGOMWCI-UHFFFAOYSA-N	0	0	386.433	2.355	1	30		GEEFRN
O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(N2CCOCC2)cc1	ZINC000071329295	211045603	/nfs/dbraw/zinc/04/56/03/211045603.db2.gz	NLXRHVISMAEFPA-UHFFFAOYSA-N	0	0	381.461	2.166	1	30		GEEFRN
COc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3[C@@H]2C#N)cc1	ZINC000061942506	210932602	/nfs/dbraw/zinc/93/26/02/210932602.db2.gz	RPFCIFUJTDWMNF-SFHVURJKSA-N	0	0	381.417	2.045	3	30		GEEFRN
COC(=N)[C@@]1(C#N)N[C@@H](c2ccsc2)C(C#N)(C#N)N[C@@H]1c1ccsc1	ZINC000023478278	210448231	/nfs/dbraw/zinc/44/82/31/210448231.db2.gz	VLKISKAQWMZNTE-VBQJREDUSA-N	0	0	382.474	2.457	1	30		GEEFRN
CC1(C)C(=O)N(C23CCC(C(N)=O)(CC2)CC3)C[C@H]1COc1ccc(C#N)cn1	ZINC000036286243	581091367	/nfs/dbraw/zinc/09/13/67/581091367.db2.gz	RIECCHAKVDPPHN-XDGVHFHYSA-N	0	0	396.491	2.395	1	30		GEEFRN
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](OC(C)=O)/C(C)=C/[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000256000477	212138478	/nfs/dbraw/zinc/13/84/78/212138478.db2.gz	RXIZKFBTUOTBOZ-VOEMSGFOSA-N	0	0	390.432	2.401	1	30		GEEFRN
C=C[C@@]1(C)CC(=O)[C@H]2[C@H](O1)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]21C	ZINC000027437019	212107950	/nfs/dbraw/zinc/10/79/50/212107950.db2.gz	JTHBMIMQXSFBGP-CPZQJQDXSA-N	0	0	380.481	2.015	1	30		GEEFRN
C=CCN1CCN([C@H](c2nnnn2Cc2ccco2)c2ccccc2F)CC1	ZINC000020141645	212106327	/nfs/dbraw/zinc/10/63/27/212106327.db2.gz	WVSZFRCSBAFKQU-IBGZPJMESA-N	0	0	382.443	2.347	1	30		GEEFRN
C=C(C)C(=O)O[C@H]1C/C(CO)=C\CCC(=C)[C@H](OC(C)=O)[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000031860742	212109303	/nfs/dbraw/zinc/10/93/03/212109303.db2.gz	OVXNZQBVUMIAGK-ZYYRYWSNSA-N	0	0	390.432	2.163	1	30		GEEFRN
C=CCn1c(=O)/c(=C\c2ccc(C)o2)s/c1=C(\C#N)C(=O)c1ccccc1	ZINC000002649958	220548054	/nfs/dbraw/zinc/54/80/54/220548054.db2.gz	WJZZDFIJBSDWAA-QMMKPUIDSA-N	0	0	376.437	2.383	1	30		GEEFRN
C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1/C(=N\C#N)Oc1ccccc1	ZINC000013804122	221289268	/nfs/dbraw/zinc/28/92/68/221289268.db2.gz	LARQCTYKSKQIDL-GVNAPMLUSA-N	0	0	398.385	2.137	1	30		GEEFRN
C[C@@H](O)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N(C)C2=O)c1	ZINC000064527662	222072387	/nfs/dbraw/zinc/07/23/87/222072387.db2.gz	OAZKNZSYNJQFFL-LRTDBIEQSA-N	0	0	399.397	2.260	1	30		GEEFRN
CC1=C2OCCCCN3c4ccc([N+](=O)[O-])cc4[C@](O)(C3=O)[C@]2(C)SC1=O	ZINC000071317079	222179899	/nfs/dbraw/zinc/17/98/99/222179899.db2.gz	ZGAAYTOYHTXHQC-MSOLQXFVSA-N	0	0	390.417	2.246	1	30		GEEFRN
COc1ccc(N2C[C@]23C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)cc1	ZINC000072179092	222216182	/nfs/dbraw/zinc/21/61/82/222216182.db2.gz	WTEWDYBERAVJAM-YTOFOBEVSA-N	0	0	383.444	2.102	1	30		GEEFRN
CC(C)CCc1c(O)c(CCC(=O)NO)ccc1OCCCCC(=O)NO	ZINC000072179172	222216818	/nfs/dbraw/zinc/21/68/18/222216818.db2.gz	QQJXFAPGUSYJSF-UHFFFAOYSA-N	0	0	382.457	2.473	1	30		GEEFRN
C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12	ZINC000082151930	222311070	/nfs/dbraw/zinc/31/10/70/222311070.db2.gz	YYPGFYGFSGSWIB-UDWIEESQSA-N	0	0	398.404	2.125	1	30		GEEFRN
CC(=O)Nc1ccc2ccn(-c3cc(NC4COC4)n4ncc(C#N)c4n3)c2c1	ZINC000084712717	222320944	/nfs/dbraw/zinc/32/09/44/222320944.db2.gz	DGZDPMXIIKQRKT-UHFFFAOYSA-N	0	0	387.403	2.314	1	30		GEEFRN
COCCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1OC	ZINC000101034477	222466628	/nfs/dbraw/zinc/46/66/28/222466628.db2.gz	DBJMQZGAECEVIB-XKZIYDEJSA-N	0	0	385.376	2.291	1	30		GEEFRN
COC1=C[C@@H]2C(=C3C2c2c(cc(OC)c(OC)c2OC)CC[C@@H]3NC(C)=O)C1=O	ZINC000100519500	522650867	/nfs/dbraw/zinc/65/08/67/522650867.db2.gz	VKPVZFOUXUQJMW-ZJNRKIDTSA-N	0	0	399.443	2.276	2	30		GEEFRN
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O	ZINC000014584818	571712210	/nfs/dbraw/zinc/71/22/10/571712210.db2.gz	ZJIGIRXWBMNWPJ-WDNNRTAESA-N	0	0	376.493	2.146	1	30	endogenous,in-man	GEEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833018	291115305	/nfs/dbraw/zinc/11/53/05/291115305.db2.gz	DCUOEDHQKMLWHI-RCLONZENSA-N	0	0	392.492	2.342	1	30	biogenic,in-vitro	GEEFRN
C=C[C@@]1(C)CC(=O)[C@H]2[C@H](O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]21C	ZINC000027437023	212108137	/nfs/dbraw/zinc/10/81/37/212108137.db2.gz	JTHBMIMQXSFBGP-VKQUEEOWSA-N	0	0	380.481	2.015	1	30		GEEFRN
C=C(CO)C(=O)OC/C1=C\C[C@@H]2C(=C)C(=O)O[C@H]2C/C(COC(C)=O)=C/CC1	ZINC000028572712	212109847	/nfs/dbraw/zinc/10/98/47/212109847.db2.gz	JLKCJLUXLKLGDC-OLAVKHTDSA-N	0	0	390.432	2.166	1	30		GEEFRN
Nc1ncnc(C#Cc2cnc(N3CCOCC3)nc2)c1-c1ccc(Cl)cc1	ZINC000028646560	212109892	/nfs/dbraw/zinc/10/98/92/212109892.db2.gz	GHTJTGXRIQPNJF-UHFFFAOYSA-N	0	0	392.850	2.406	1	30		GEEFRN
C=C(COC(=O)CC(C)C)[C@@H](O)[C@@H](O)c1c(OC)ccc2ccc(=O)oc21	ZINC000014611091	212098655	/nfs/dbraw/zinc/09/86/55/212098655.db2.gz	RPWASDJXFDDBFQ-MOPGFXCFSA-N	0	0	376.405	2.341	1	30	biogenic,in-vitro	GEEFRN
C=C1CCN([C@@H](CC(C)C)C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21	ZINC000012479229	212097855	/nfs/dbraw/zinc/09/78/55/212097855.db2.gz	QHQNJSKYRPKUBG-SFHVURJKSA-N	0	0	392.521	2.368	3	30		GEEFRN
CC[NH2+][C@H](C#Cc1c2c(ccc1F)NC(=O)/C2=C\c1[nH]ccc1OC)[C@@H](C)O	ZINC000014947114	212100437	/nfs/dbraw/zinc/10/04/37/212100437.db2.gz	XSAPHSITEDFKJO-GAMIKGPZSA-N	0	0	383.423	2.366	1	30		GEEFRN
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C(=O)NO)C(C)C)cc1	ZINC000010450295	221103553	/nfs/dbraw/zinc/10/35/53/221103553.db2.gz	ZGSTVUAZFACDLH-SFHVURJKSA-N	0	0	392.477	2.416	1	30		GEEFRN
N#C[C@@]1([C@H]2SCC[S@@]2=O)C2=C(C(=O)c3ccccc3C2=O)N2CCC[C@H]21	ZINC000017194089	221381277	/nfs/dbraw/zinc/38/12/77/221381277.db2.gz	IPHUNVUCWFGDGB-GGRPNONESA-N	0	0	384.482	2.129	1	30		GEEFRN
N#Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1nc[nH]n1	ZINC000066077420	136164329	/nfs/dbraw/zinc/16/43/29/136164329.db2.gz	WNRCGOJLZOLSJN-UHFFFAOYSA-N	0	0	378.417	2.323	1	30	in-vitro	GEEFRN
CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=O)N1CC#N	ZINC000028393762	221675266	/nfs/dbraw/zinc/67/52/66/221675266.db2.gz	WEFLTDWSDJBWTM-UHFFFAOYSA-N	0	0	394.172	2.234	1	30		GEEFRN
Cc1cc(C)[nH+]c(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN4[C@@H](C)CO[C@@H]2[C@H]34)c1	ZINC000052636776	222005767	/nfs/dbraw/zinc/00/57/67/222005767.db2.gz	FQMBJZKTOXANDB-OPURJYLOSA-N	0	0	399.422	2.283	1	30		GEEFRN
CC1=C2OCCCCN3c4ccc([N+](=O)[O-])cc4[C@@](O)(C3=O)[C@@]2(C)SC1=O	ZINC000071317080	222180609	/nfs/dbraw/zinc/18/06/09/222180609.db2.gz	ZGAAYTOYHTXHQC-ZWKOTPCHSA-N	0	0	390.417	2.246	1	30		GEEFRN
C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@H]12	ZINC000079421614	222305041	/nfs/dbraw/zinc/30/50/41/222305041.db2.gz	UPQZFJLURANFLH-IZBRYJPGSA-N	0	0	376.493	2.028	1	30		GEEFRN
CCCCCCCCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO	ZINC000084722917	222321562	/nfs/dbraw/zinc/32/15/62/222321562.db2.gz	UFEOTKKZWYWMAF-UVTDQMKNSA-N	0	0	375.473	2.363	1	30		GEEFRN
COc1ccc(/C=N/n2cnc3c(cnn3Cc3ccccc3)c2=O)cc1O	ZINC000096913362	222428812	/nfs/dbraw/zinc/42/88/12/222428812.db2.gz	AOHSFQWPHVPXBU-LSHDLFTRSA-N	0	0	375.388	2.238	1	30		GEEFRN
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000015157917	291112687	/nfs/dbraw/zinc/11/26/87/291112687.db2.gz	RXIZKFBTUOTBOZ-RXSFPFEVSA-N	0	0	390.432	2.401	1	30	biogenic,in-vitro	GEEFRN
C=C[C@@]1(C)CC(=O)[C@H]2[C@H](O1)[C@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]21C	ZINC000027437027	212107906	/nfs/dbraw/zinc/10/79/06/212107906.db2.gz	JTHBMIMQXSFBGP-IRCIQMEDSA-N	0	0	380.481	2.015	1	30		GEEFRN
COC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)C[C@@H](C#N)[C@H]2C1	ZINC000003588425	220658702	/nfs/dbraw/zinc/65/87/02/220658702.db2.gz	RLFSSQDBNXBGCU-GXTWGEPZSA-N	0	0	389.429	2.000	1	30		GEEFRN
C=C1C(=O)C2=C(C(=O)C1OC)[C@@H](COC(=O)/C(C)=C\C)N(C=CC(C)=O)C=C2	ZINC000042875959	221945652	/nfs/dbraw/zinc/94/56/52/221945652.db2.gz	PUTNBDBETDXSKU-GHRPLDIDSA-N	0	0	385.416	2.165	1	30		GEEFRN
C=CCn1c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2ccc1=O	ZINC000043069957	221946679	/nfs/dbraw/zinc/94/66/79/221946679.db2.gz	YIJRDWFKCYYENE-UHFFFAOYSA-N	0	0	395.312	2.195	1	30		GEEFRN
O=C1N/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S/C1=C\c1ccccn1	ZINC000103199013	222492018	/nfs/dbraw/zinc/49/20/18/222492018.db2.gz	XYFGFYWMLFDIRD-QPEQYQDCSA-N	0	0	386.349	2.485	1	30		GEEFRN
COc1cc(C[C@H]2CC#C[C@@H]([C@H](C)O)CC[C@H](O)C[C@@H]2OC(C)=O)ccc1O	ZINC000085628418	291115949	/nfs/dbraw/zinc/11/59/49/291115949.db2.gz	ORHNJSOOQUIISW-VEPVOHMBSA-N	0	0	390.476	2.427	1	30	biogenic,in-vitro	GEEFRN
C=C(COC(=O)CC(C)C)[C@H](O)[C@@H](O)c1c(OC)ccc2ccc(=O)oc21	ZINC000014611087	212117365	/nfs/dbraw/zinc/11/73/65/212117365.db2.gz	RPWASDJXFDDBFQ-OALUTQOASA-N	0	0	376.405	2.341	1	30		GEEFRN
C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)[C@H](OC)/C=C/[C@@H](C)C1	ZINC000029227104	212109990	/nfs/dbraw/zinc/10/99/90/212109990.db2.gz	QPAKKFXBRDOIDW-RQYQLKMESA-N	0	0	380.481	2.350	1	30		GEEFRN
C=CCNC(=O)N(CCC)CCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	ZINC000005784949	212080798	/nfs/dbraw/zinc/08/07/98/212080798.db2.gz	AYHZQBPVKXLWAZ-LJQANCHMSA-N	0	0	388.512	2.195	1	30		GEEFRN
CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO	ZINC000013472472	221268954	/nfs/dbraw/zinc/26/89/54/221268954.db2.gz	RBLCSCFFNCADJO-XRHLQHRESA-N	0	0	390.376	2.482	1	30		GEEFRN
COc1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1	ZINC000013579368	221274742	/nfs/dbraw/zinc/27/47/42/221274742.db2.gz	QVCXUWWKONKLBL-GOSISDBHSA-N	0	0	390.461	2.162	1	30		GEEFRN
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)CC1=O	ZINC000013760592	221287827	/nfs/dbraw/zinc/28/78/27/221287827.db2.gz	MLTIJQJZGGGTFN-RUSAIQRGSA-N	0	0	384.384	2.174	1	30		GEEFRN
CC(C)(/C=C/C(=O)c1ccc(C(N)=[NH2+])cc1)C(=O)N1CCC(CC(=O)[O-])CC1	ZINC000013779851	221288057	/nfs/dbraw/zinc/28/80/57/221288057.db2.gz	DNIHCIKOFWOAIQ-JXMROGBWSA-N	0	0	385.464	2.449	1	30		GEEFRN
COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)c(Br)n2)c1	ZINC000014960134	221320343	/nfs/dbraw/zinc/32/03/43/221320343.db2.gz	PLRZOOMWBABQJX-UHFFFAOYSA-N	0	0	391.225	2.496	1	30		GEEFRN
N#C[C@@]1([C@H]2SCC[S@]2=O)C2=C(C(=O)c3ccccc3C2=O)N2CCC[C@H]21	ZINC000017194087	221380960	/nfs/dbraw/zinc/38/09/60/221380960.db2.gz	IPHUNVUCWFGDGB-DBIYXKHYSA-N	0	0	384.482	2.129	1	30		GEEFRN
Cc1ccc2c(c1)/C(=N/NC(=S)N1CCN(c3ccccc3)CC1)C(=O)N2	ZINC000096908843	136187706	/nfs/dbraw/zinc/18/77/06/136187706.db2.gz	JPXKJIGPPNSRQM-UHFFFAOYSA-N	0	0	379.489	2.348	1	30		GEEFRN
C#CCNc1ncnc2sc3c(ncn(-c4ccc5c(c4)OCCO5)c3=O)c21	ZINC000071295125	222179761	/nfs/dbraw/zinc/17/97/61/222179761.db2.gz	IITQTCDHHATOGB-UHFFFAOYSA-N	0	0	391.412	2.207	1	30		GEEFRN
CCN/C(=N\S(=O)(=O)c1c(Cl)nc2sccn21)N1C[C@@H](CC)C=N1	ZINC000072124405	222209152	/nfs/dbraw/zinc/20/91/52/222209152.db2.gz	XUEOUVHAJCNAJN-VIFPVBQESA-N	0	0	388.906	2.031	1	30		GEEFRN
CCNC(=O)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	ZINC000072141567	222210095	/nfs/dbraw/zinc/21/00/95/222210095.db2.gz	PEYKHVFQRBURNY-HNNXBMFYSA-N	0	0	383.370	2.329	1	30		GEEFRN
COc1ccccc1N1C[C@]12C(=O)O[C@@H]1[C@H]2CC[C@H](C)[C@]2(O)C=CC(=O)[C@@]12C	ZINC000072179093	222215998	/nfs/dbraw/zinc/21/59/98/222215998.db2.gz	NMNCKWPNUBYYTI-CWPPCXRMSA-N	0	0	383.444	2.102	1	30		GEEFRN
CC(=O)N1CCC(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)CC1	ZINC000095559318	222354453	/nfs/dbraw/zinc/35/44/53/222354453.db2.gz	OMDXFNIEXWKGFU-IBGZPJMESA-N	0	0	398.511	2.287	1	30		GEEFRN
C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(\C#N)C(=O)c1ccccc1	ZINC000013152680	519152394	/nfs/dbraw/zinc/15/23/94/519152394.db2.gz	WJZZDFIJBSDWAA-OYYJSNTHSA-N	0	0	376.437	2.383	1	30		GEEFRN
CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=C[C@H](O)[C@@]21CO1	ZINC000086001872	574416900	/nfs/dbraw/zinc/41/69/00/574416900.db2.gz	XIQPIDYOUNZVOS-QLIIJSOBSA-N	0	0	380.437	2.091	1	30	endogenous,in-man	GEEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)CC[C@@](C)(C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12)O3	ZINC000085723979	291112875	/nfs/dbraw/zinc/11/28/75/291112875.db2.gz	KDOFWZCFPICUAR-NIGYJNPGSA-N	0	0	394.464	2.276	1	30	biogenic	GEEFRN
C=CCN1C(=O)[C@@H](CC(=O)N2CCSCC2)[C@]2(C(=O)OC)CCCCC=C12	ZINC000169304258	212113564	/nfs/dbraw/zinc/11/35/64/212113564.db2.gz	YNXKXWXNLSKNND-FOIQADDNSA-N	0	0	392.521	2.214	3	30		GEEFRN
COc1ccc(S(=O)(=O)[C@](Cc2cccnc2)(CC(C)C)C(=O)NO)cc1	ZINC000013520826	221270526	/nfs/dbraw/zinc/27/05/26/221270526.db2.gz	OQOVBCVMAHMMFY-IBGZPJMESA-N	0	0	392.477	2.397	1	30		GEEFRN
COC(=O)NC[C@H]1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1	ZINC000146602933	136192994	/nfs/dbraw/zinc/19/29/94/136192994.db2.gz	UJGRAOLFQGLXIR-JTQLQIEISA-N	0	0	399.325	2.078	1	30		GEEFRN
N#CC1(c2ccncc2)CC[NH+](Cc2cc(C(=O)[O-])c(=O)n3ccccc23)CC1	ZINC000072107944	222205388	/nfs/dbraw/zinc/20/53/88/222205388.db2.gz	LRKVASGXBCSUMK-UHFFFAOYSA-N	0	0	388.427	2.450	1	30		GEEFRN
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)C(C)C)C[C@@H](OC(C)=O)[C@@]3(C)[C@H](O)[C@H]12	ZINC000072124840	222208780	/nfs/dbraw/zinc/20/87/80/222208780.db2.gz	BHEXSLGHYNIAGL-WDCRBBJTSA-N	0	0	394.464	2.011	1	30		GEEFRN
C#Cc1cc(O[C@@H]2CCOC2)cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1	ZINC000014953336	581094559	/nfs/dbraw/zinc/09/45/59/581094559.db2.gz	VMITUNZSHSJLHI-IEBWSBKVSA-N	0	0	379.416	2.357	1	30		GEEFRN
C#Cc1cc(O[C@H]2CCOC2)cc([C@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1	ZINC000014953322	581094602	/nfs/dbraw/zinc/09/46/02/581094602.db2.gz	VMITUNZSHSJLHI-HKUYNNGSSA-N	0	0	379.416	2.357	1	30		GEEFRN
O=C(O[C@H](CS)[C@H](O)CS)c1csc([C@H]2COc3ccccc3O2)n1	ZINC000036330366	581102160	/nfs/dbraw/zinc/10/21/60/581102160.db2.gz	ULZTVJKTSYZRPI-LERXQTSPSA-N	0	0	399.515	2.402	1	30		GEEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12[C@H](C[C@H]3O[C@@H]1OCC)C(C)(C)CC[C@@H]2O	ZINC000095914810	291113110	/nfs/dbraw/zinc/11/31/10/291113110.db2.gz	LNQMMUPRAOTZMT-DNIUCPQASA-N	0	0	376.493	2.447	1	30	biogenic,in-vitro	GEEFRN
CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[C@@H](C)C=O	ZINC000001539713	212249506	/nfs/dbraw/zinc/24/95/06/212249506.db2.gz	OLGUEGSEWSHKEY-DEYYWGMASA-N	0	0	376.478	2.236	1	30		GEEFRN
C=C(COC(=O)CC(C)C)[C@@H](O)[C@H](O)c1c(OC)ccc2ccc(=O)oc21	ZINC000014611089	212116691	/nfs/dbraw/zinc/11/66/91/212116691.db2.gz	RPWASDJXFDDBFQ-RTBURBONSA-N	0	0	376.405	2.341	1	30		GEEFRN
C=C(C)[C@H]1C/C2=C(\C(=O)OC)[C@@H]3O[C@@](C)(CC3=O)C[C@@H]3C=C(C(=O)O3)[C@H](C1)O2	ZINC000169365401	212112658	/nfs/dbraw/zinc/11/26/58/212112658.db2.gz	UNTGQDGFBQQJKZ-NFLHGKRBSA-N	0	0	388.416	2.157	1	30		GEEFRN
COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc(Cl)cc2)cc1	ZINC000013764090	221288123	/nfs/dbraw/zinc/28/81/23/221288123.db2.gz	HBPRCALADDGDIK-UHFFFAOYSA-N	0	0	384.841	2.045	1	30		GEEFRN
COC(=O)CCC(=O)NC1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O	ZINC000017255050	221382440	/nfs/dbraw/zinc/38/24/40/221382440.db2.gz	BARPSRFFOGFQEV-UHFFFAOYSA-N	0	0	392.411	2.136	1	30		GEEFRN
CC(C)C[C@H](C=O)NC(=O)[C@H](C(C)C)N(C)S(=O)(=O)c1ccc(F)cc1	ZINC000027996822	221665604	/nfs/dbraw/zinc/66/56/04/221665604.db2.gz	IGCIZAKSRNAXDY-WBVHZDCISA-N	0	0	386.489	2.201	1	30		GEEFRN
O=C1Nc2ccc(Br)cc2C1=NNc1nc2ccccc2[nH]c1=O	ZINC000045338231	221960954	/nfs/dbraw/zinc/96/09/54/221960954.db2.gz	NRLSTNJDMGFWLR-UHFFFAOYSA-N	0	0	384.193	2.454	1	30		GEEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCc1ccccc1OC	ZINC000072323533	222226345	/nfs/dbraw/zinc/22/63/45/222226345.db2.gz	BZZHZYOMYJTXGU-UHFFFAOYSA-N	0	0	392.415	2.410	2	30		GEEFRN
C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C[C@@H](OS(N)(=O)=O)CC[C@@]43C)[C@H]1CCC2=O	ZINC000261143431	581091327	/nfs/dbraw/zinc/09/13/27/581091327.db2.gz	NLZQPPGKBLUUGV-SBECISRQSA-N	0	0	381.494	2.286	1	30		GEEFRN
COc1ccc(-c2c3[nH]c(=O)n(C)c3cc3c2C(=O)C(OC)=C(OC)C3=O)cc1	ZINC000036464383	212119104	/nfs/dbraw/zinc/11/91/04/212119104.db2.gz	VFOZXTRKCQFIOX-UHFFFAOYSA-N	0	0	394.383	2.426	1	30		GEEFRN
C#Cc1ccc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCC)[C@@H]2CCCO)cc1	ZINC000013656827	212098507	/nfs/dbraw/zinc/09/85/07/212098507.db2.gz	NGCZUYRSDZYGON-TXTKFYIRSA-N	0	0	399.487	2.276	3	30		GEEFRN
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccccn2)S1	ZINC000003813952	212077890	/nfs/dbraw/zinc/07/78/90/212077890.db2.gz	IBRMEUZCEQSDDL-QGZVFWFLSA-N	0	0	390.417	2.116	1	30		GEEFRN
COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NO)cc1	ZINC000010450310	221104213	/nfs/dbraw/zinc/10/42/13/221104213.db2.gz	QTXKDSNGGLBSKK-GFCCVEGCSA-N	0	0	398.868	2.433	1	30		GEEFRN
COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NO)cc1	ZINC000010450309	221104346	/nfs/dbraw/zinc/10/43/46/221104346.db2.gz	QTXKDSNGGLBSKK-LBPRGKRZSA-N	0	0	398.868	2.433	1	30		GEEFRN
CCCC(=NOCC)C1C(=O)CC(O)(C[C@@H](C)S(=O)(=O)CC)CC1=O	ZINC000013827820	221290908	/nfs/dbraw/zinc/29/09/08/221290908.db2.gz	WFRYAKWUDQESGJ-MGTQSPRSSA-N	0	0	375.487	2.298	1	30		GEEFRN
O=C1c2c(O)ccc(O)c2C(=O)C(N2CCN(c3ccccn3)CC2)=C1Cl	ZINC000073242576	136171443	/nfs/dbraw/zinc/17/14/43/136171443.db2.gz	HXZVEVXNUBFBGD-UHFFFAOYSA-N	0	0	385.807	2.144	1	30		GEEFRN
CCCCCCCCCC/C=C/C[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]([NH3+])CO	ZINC000049872083	222001983	/nfs/dbraw/zinc/00/19/83/222001983.db2.gz	KZLMQHDECHRBBR-DIKSDDLMSA-N	0	0	381.535	2.332	1	30		GEEFRN
C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@@H]31)O[C@@H]2OCC	ZINC000058566812	222054923	/nfs/dbraw/zinc/05/49/23/222054923.db2.gz	ISTMZKUQIYPSSB-DIHXIHFKSA-N	0	0	390.432	2.211	1	30		GEEFRN
COc1ccc(S(=O)(=O)N2Cc3cnnn3-c3ccccc3[C@H]2C#N)cc1	ZINC000061942508	222063931	/nfs/dbraw/zinc/06/39/31/222063931.db2.gz	RPFCIFUJTDWMNF-GOSISDBHSA-N	0	0	381.417	2.045	3	30		GEEFRN
COc1ccc(S(=O)(=O)N(CC(=O)NO)C23CC4CC(CC(C4)C2)C3)cc1	ZINC000095561484	222354216	/nfs/dbraw/zinc/35/42/16/222354216.db2.gz	YRNDCSSKXRTPOA-UHFFFAOYSA-N	0	0	394.493	2.160	1	30		GEEFRN
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3cc(CCCCO)nn3)[C@@H]2CC1	ZINC000095560730	222354669	/nfs/dbraw/zinc/35/46/69/222354669.db2.gz	SLZDIOMHJBBUNS-MEIYGFOISA-N	0	0	389.496	2.429	1	30		GEEFRN
C=C1[C@@H](OC(C)=O)[C@@]23C[C@@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1C=O	ZINC000013339269	291113496	/nfs/dbraw/zinc/11/34/96/291113496.db2.gz	FPJDSNSCWOWHGQ-UTILFYCNSA-N	0	0	386.444	2.414	1	30	biogenic,in-vitro	GEEFRN
CN(C)c1ccc(C=NNC2=NC(=Cc3ccc(N(C)C)cc3)C(=O)N2)cc1	ZINC000001863891	212258550	/nfs/dbraw/zinc/25/85/50/212258550.db2.gz	NLSHLNRECJUUDE-JWZHWXDPSA-N	0	0	376.464	2.269	1	30		GEEFRN
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C(C)C)cc1	ZINC000000581375	212163301	/nfs/dbraw/zinc/16/33/01/212163301.db2.gz	ZGSTVUAZFACDLH-GOSISDBHSA-N	0	0	392.477	2.416	1	30		GEEFRN
C=C1[C@@H](OC(C)=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000035950723	212111019	/nfs/dbraw/zinc/11/10/19/212111019.db2.gz	MZFXBPKDPWBFEK-WAYZDHIESA-N	0	0	378.509	2.431	1	30		GEEFRN
NC(=O)Nc1sc(C#Cc2cccc(NC(=O)C(F)(F)F)c2)cc1C(N)=O	ZINC000028525407	212109690	/nfs/dbraw/zinc/10/96/90/212109690.db2.gz	HNNQEIJIRUIVKB-UHFFFAOYSA-N	0	0	396.350	2.238	1	30		GEEFRN
Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCc1ccccc1	ZINC000021288940	212105770	/nfs/dbraw/zinc/10/57/70/212105770.db2.gz	CUFOJOONYVOYAY-UHFFFAOYSA-N	0	0	385.471	2.475	1	30		GEEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(Cl)cc2C(=O)[O-])[NH2+]1	ZINC000014947556	221319326	/nfs/dbraw/zinc/31/93/26/221319326.db2.gz	FAIPBAJGPKMFRU-IPYPFGDCSA-N	0	0	377.828	2.052	1	30		GEEFRN
CC(C)S(=O)(=O)C[C@@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000028017753	221666790	/nfs/dbraw/zinc/66/67/90/221666790.db2.gz	TVVWPRMSBUVYCD-CQSZACIVSA-N	0	0	378.372	2.090	1	30		GEEFRN
CCON=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000066065872	222136303	/nfs/dbraw/zinc/13/63/03/222136303.db2.gz	UPOGKDSQBBPHKW-UHFFFAOYSA-N	0	0	386.239	2.436	1	30		GEEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1	ZINC000073138514	222267509	/nfs/dbraw/zinc/26/75/09/222267509.db2.gz	UZNYWMXYHMTMEO-UHFFFAOYSA-N	0	0	387.248	2.208	1	30		GEEFRN
CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(OCc2ccccc2)cc1	ZINC000095590706	222357927	/nfs/dbraw/zinc/35/79/27/222357927.db2.gz	VSUXZSBNVGDRKL-UHFFFAOYSA-N	0	0	394.449	2.102	1	30		GEEFRN
N#Cc1ncc2nc1OCC/C=C/COc1ccc(CCO)cc1NC(=O)N2	ZINC000103311783	222496587	/nfs/dbraw/zinc/49/65/87/222496587.db2.gz	MKXGPXQGVLODEW-OWOJBTEDSA-N	0	0	381.392	2.245	1	30		GEEFRN
O=C(O[C@@H](CS)[C@@H](O)CS)c1csc([C@@H]2COc3ccccc3O2)n1	ZINC000011688487	581102235	/nfs/dbraw/zinc/10/22/35/581102235.db2.gz	ULZTVJKTSYZRPI-BPNCWPANSA-N	0	0	399.515	2.402	1	30		GEEFRN