smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(C2=NO[C@@H]3CCCCCC[C@H]23)c(C(F)(F)F)c1	ZINC000095578474	185380793	/nfs/dbraw/zinc/38/07/93/185380793.db2.gz	MZBCZNSSHQAROD-DZGCQCFKSA-N	0	0	322.330	4.650	1	30		DJEFRN
C=C(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@](C)(NC=O)[C@H]3CCC(=C)[C@@H]1[C@H]23	ZINC000096902170	185390579	/nfs/dbraw/zinc/39/05/79/185390579.db2.gz	DIGFXLWYKNYMMN-QCPSMULASA-N	0	0	315.501	4.722	1	30		DJEFRN
N#Cc1c(F)c(Cl)c(Nc2ccc(Cl)cc2)c(C#N)c1F	ZINC000096909242	185390917	/nfs/dbraw/zinc/39/09/17/185390917.db2.gz	AJDWZEDQPAHPAB-UHFFFAOYSA-N	0	0	324.117	4.759	1	30		DJEFRN
COc1ccc(C(=Nc2ccccc2)Nc2cccc(O)c2)cc1	ZINC000096914210	185391202	/nfs/dbraw/zinc/39/12/02/185391202.db2.gz	ICSIUAMFCMUSHI-UHFFFAOYSA-N	0	0	318.376	4.591	1	30		DJEFRN
CC(C)=C1C(=O)C[C@@]2(C)C/C=C(/C)CC[C@@H]3O[C@@]3(C)CC[C@H]12	ZINC000169343116	197743951	/nfs/dbraw/zinc/74/39/51/197743951.db2.gz	DAAUGGLPOJTNDZ-SANGQBGUSA-N	0	0	302.458	4.986	1	30		DJEFRN
C=C1C=C2[C@@]3(CCC[C@H]3CO)CC[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C	ZINC000085545242	290934777	/nfs/dbraw/zinc/93/47/77/290934777.db2.gz	DZSCGINFEOSNGD-MZLODTNOSA-N	0	0	300.486	4.970	1	30	biogenic,in-vitro	DJEFRN
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]2(C)O1	ZINC000095912138	290935887	/nfs/dbraw/zinc/93/58/87/290935887.db2.gz	ZDNBQBRCMOVBQP-RBLKCTMESA-N	0	0	306.490	4.714	1	30	biogenic,in-vitro	DJEFRN
CCCC(N[C@H](C)CC)=C1C(=O)CC(c2ccccc2)CC1=O	ZINC000005695760	181273431	/nfs/dbraw/zinc/27/34/31/181273431.db2.gz	APLYQFNHZBZDJY-MPDHUYTDSA-N	0	0	313.441	4.985	1	30		DJEFRN
CC(=NNc1cc(C(F)(F)F)ccc1Cl)c1cccnc1	ZINC000006047055	181307833	/nfs/dbraw/zinc/30/78/33/181307833.db2.gz	JFKQFIQZIZKACT-AWQFTUOYSA-N	0	0	313.710	4.590	3	30		DJEFRN
COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)c(OC)c1	ZINC000006338380	181331571	/nfs/dbraw/zinc/33/15/71/181331571.db2.gz	WJLXLKXCMXRCBF-XYOKQWHBSA-N	0	0	318.372	4.753	1	30		DJEFRN
CC1=CCC(=O)C(C)=C[C@@H]2[C@H](CC/C(C)=C\[C@@H](O)C1)C2(C)C	ZINC000195113467	201341689	/nfs/dbraw/zinc/34/16/89/201341689.db2.gz	OQTLYSXEGAWSHV-BBROTZTFSA-N	0	0	302.458	4.602	1	30		DJEFRN
C[C@H]1C(=NO)[C@H](C)[C@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1	ZINC000017221457	182080472	/nfs/dbraw/zinc/08/04/72/182080472.db2.gz	OKZJJNGCIWTGDK-YXUGBTPSSA-N	0	0	323.396	4.568	1	30		DJEFRN
C=C1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)C1(C)C	ZINC000026639088	182448124	/nfs/dbraw/zinc/44/81/24/182448124.db2.gz	FYNBOGBNIRAUMO-UHFFFAOYSA-N	0	0	324.445	4.597	1	30		DJEFRN
Cc1ccc(C(=O)Oc2ccc(/C=C3\CCCCC3=O)cc2)cc1	ZINC000027324563	182468848	/nfs/dbraw/zinc/46/88/48/182468848.db2.gz	OBMWFZJKXDUOTA-NBVRZTHBSA-N	0	0	320.388	4.741	1	30		DJEFRN
COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)cc(C)c1)CC2	ZINC000027550876	182476295	/nfs/dbraw/zinc/47/62/95/182476295.db2.gz	JDWDQAUGYAWMRV-LICLKQGHSA-N	0	0	322.404	4.533	1	30		DJEFRN
N#Cc1c2ccccc2c2cnc3cc(Cl)c(Cl)cc3n12	ZINC000029051674	182549670	/nfs/dbraw/zinc/54/96/70/182549670.db2.gz	BQRVFGCEMOQEDQ-UHFFFAOYSA-N	0	0	312.159	4.819	1	30		DJEFRN
CCOc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1	ZINC000036389373	182822478	/nfs/dbraw/zinc/82/24/78/182822478.db2.gz	LRMKVRSTQACYKU-QGZVFWFLSA-N	0	0	322.404	4.624	3	30		DJEFRN
CCCCCC/C=C1\C[C@H](C(=O)OCC)Oc2ccccc21	ZINC000038140852	182993501	/nfs/dbraw/zinc/99/35/01/182993501.db2.gz	NVJVMDSYQUPWQN-HAZIXKIPSA-N	0	0	302.414	4.755	1	30		DJEFRN
C[C@H]1CCCCC1N=Nc1nc(-c2ccc(F)cc2)cs1	ZINC000040425349	183065191	/nfs/dbraw/zinc/06/51/91/183065191.db2.gz	RVFUOFXZGZMHQW-FXONDUCNSA-N	0	0	303.406	4.927	1	30		DJEFRN
CC(=NCc1ccccc1)Nc1nnc(-c2ccccc2C)s1	ZINC000040464971	183071974	/nfs/dbraw/zinc/07/19/74/183071974.db2.gz	IUYZUZRXTNSVBA-UHFFFAOYSA-N	0	0	322.437	4.544	1	30		DJEFRN
CCCCn1c2ccc(C#N)cc2nc1Nc1ccc(F)cc1	ZINC000040845398	183141450	/nfs/dbraw/zinc/14/14/50/183141450.db2.gz	DZKHHMIANPJLSG-UHFFFAOYSA-N	0	0	308.360	4.591	1	30		DJEFRN
Cc1ccc2ccc3c(C#N)cc(C(=O)c4ccccc4)n3c2c1	ZINC000040956249	183151555	/nfs/dbraw/zinc/15/15/55/183151555.db2.gz	IWKAMGQMVBNJFN-UHFFFAOYSA-N	0	0	310.356	4.504	1	30		DJEFRN
CC(=O)C1=C(C)Nc2ccccc2S[C@H]1c1ccc(O)cc1	ZINC000043122369	183338907	/nfs/dbraw/zinc/33/89/07/183338907.db2.gz	VAZXJCOFWVGUSB-SFHVURJKSA-N	0	0	311.406	4.514	1	30		DJEFRN
CC(=O)C1=C(C)Nc2ccccc2S[C@H]1c1ccc(F)cc1	ZINC000043121000	183339232	/nfs/dbraw/zinc/33/92/32/183339232.db2.gz	ONTQOIVBWUSNCK-SFHVURJKSA-N	0	0	313.397	4.948	1	30		DJEFRN
Cc1ccc(-c2ccc(C3=CC(=O)CC(C)(C)C3=O)cc2)cc1	ZINC000061921076	184195985	/nfs/dbraw/zinc/19/59/85/184195985.db2.gz	NDRGFKPZJMHVBC-UHFFFAOYSA-N	0	0	304.389	4.614	3	30		DJEFRN
COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H]3CCN2CCC#N)cc1	ZINC000061942427	184197317	/nfs/dbraw/zinc/19/73/17/184197317.db2.gz	MQGFOMWJWDSZCC-UTKZUKDTSA-N	0	0	318.420	4.510	1	30		DJEFRN
CC(C)=C1C(=O)C(=O)C2C(CC[C@@H]3C(C)(C)CCC[C@]23C)C1=O	ZINC000105194655	257121241	/nfs/dbraw/zinc/12/12/41/257121241.db2.gz	KZAPVZIQILABNM-XCLFUZPHSA-N	0	0	316.441	4.529	1	30		DJEFRN
Cc1ccccc1NC(=S)N=NC(C)c1cc2ccccc2o1	ZINC000013865467	518458812	/nfs/dbraw/zinc/45/88/12/518458812.db2.gz	GRIGWBIWQDASMQ-DEDYPNTBSA-N	0	0	323.421	4.863	3	30		DJEFRN
COc1cc2c(cc1C)C(=O)C[C@@]1(C)[C@@]3(CCCC1(C)C)O[C@@H]23	ZINC000069482358	560078367	/nfs/dbraw/zinc/07/83/67/560078367.db2.gz	FANICUPPJYTAOW-SXLOBPIMSA-N	0	0	314.425	4.617	1	30	biogenic,in-vitro	DJEFRN
C=CC[C@H]1C[C@@H]([C@@H](O)c2ccccc2)CO[C@@H]1c1ccccc1	ZINC000096921338	185391887	/nfs/dbraw/zinc/39/18/87/185391887.db2.gz	CHFAXZMFIJIBQC-JSXRDJHFSA-N	0	0	308.421	4.690	1	30		DJEFRN
C=C1CC[C@H]2C(=C)CC[C@H]3/C(=C/c4ccccc4F)C(=O)O[C@@H]3[C@@H]12	ZINC000096939119	185392932	/nfs/dbraw/zinc/39/29/32/185392932.db2.gz	XICPPEYAYAGNSM-KWQGZDBLSA-N	0	0	324.395	4.683	1	30		DJEFRN
Clc1ccc(NC2=NCc3c4ccccc4[nH]c3S2)cc1	ZINC000096938434	185392950	/nfs/dbraw/zinc/39/29/50/185392950.db2.gz	PGDVMIUYSUFPLY-UHFFFAOYSA-N	0	0	313.813	4.704	1	30		DJEFRN
C[C@@H]1CCCC1N=Nc1nc(-c2ccc(F)cc2F)cs1	ZINC000169343928	197744684	/nfs/dbraw/zinc/74/46/84/197744684.db2.gz	CPBAMVKPHQLLQK-JREUJCCOSA-N	0	0	307.369	4.676	1	30		DJEFRN
COc1ccc(/C(=N/O)Nc2cccc(-c3ccccc3)c2)cc1	ZINC000072183538	191072340	/nfs/dbraw/zinc/07/23/40/191072340.db2.gz	QIKTYPLEIJOOQS-UHFFFAOYSA-N	0	0	318.376	4.610	1	30		DJEFRN
C=C[C@@]1(C)CC[C@]2(C)[C@H]3CC(=O)C(=O)C(=C)[C@@]3(C)CC[C@H]2C1	ZINC000014451003	290935862	/nfs/dbraw/zinc/93/58/62/290935862.db2.gz	DGDGISHVMVMEBQ-IHXHSXLNSA-N	0	0	300.442	4.982	1	30	biogenic,in-vitro	DJEFRN
CCCCCCCCCCC=C1C(=O)C(=O)CC(OCC)C1=O	ZINC000044387225	290937637	/nfs/dbraw/zinc/93/76/37/290937637.db2.gz	BKAZNQWWINLHDW-UHFFFAOYSA-N	0	0	322.445	4.792	1	30	biogenic,in-vitro	DJEFRN
N#Cc1ccc(-n2ccc3ccncc32)cc1Oc1ccccc1	ZINC000073294737	191300845	/nfs/dbraw/zinc/30/08/45/191300845.db2.gz	FRDJTUUIUZNRGR-UHFFFAOYSA-N	0	0	311.344	4.689	1	30		DJEFRN
Fc1ccc(NN=Cc2cccc(Cl)c2Cl)c(F)c1	ZINC000004919255	181172931	/nfs/dbraw/zinc/17/29/31/181172931.db2.gz	QEHJBZFREASULT-CNHKJKLMSA-N	0	0	301.123	4.718	1	30		DJEFRN
Clc1ccc(-c2csc(N=NCc3cccs3)n2)cc1	ZINC000005769779	181282307	/nfs/dbraw/zinc/28/23/07/181282307.db2.gz	KCZKXPSWWOMPSM-PXNMLYILSA-N	0	0	319.842	4.971	1	30		DJEFRN
C=C[C@@H](c1ccccc1)C1C(=O)CC2(CCCCCC2)OC1=O	ZINC000005853087	181289748	/nfs/dbraw/zinc/28/97/48/181289748.db2.gz	LXYHSKMQADUXJP-INIZCTEOSA-N	0	0	312.409	4.808	1	30		DJEFRN
C[C@H]1C(=NO)[C@@H](C)[C@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1	ZINC000017221460	182080424	/nfs/dbraw/zinc/08/04/24/182080424.db2.gz	OKZJJNGCIWTGDK-GTYSZEQSSA-N	0	0	323.396	4.568	1	30		DJEFRN
O/N=C/c1ccc(-c2cccc(-c3ccc(/C=N/O)cc3)c2)cc1	ZINC000026263185	182435345	/nfs/dbraw/zinc/43/53/45/182435345.db2.gz	UFAKASBQYCKCNN-JFMUQQRKSA-N	0	0	316.360	4.637	1	30		DJEFRN
C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(N)=O)CCC[C@@]23C)C1	ZINC000027639889	182483506	/nfs/dbraw/zinc/48/35/06/182483506.db2.gz	FSECCYUGWXZVHQ-AZBIJLPYSA-N	0	0	301.474	4.607	1	30		DJEFRN
C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)NO)CCC[C@@]23C)C1	ZINC000027641797	182484225	/nfs/dbraw/zinc/48/42/25/182484225.db2.gz	HEFVETXYFDNJSY-AZBIJLPYSA-N	0	0	317.473	4.627	1	30		DJEFRN
O=C(/C=C\N(O)Cc1ccccc1)c1c(Cl)cccc1Cl	ZINC000100642377	193802364	/nfs/dbraw/zinc/80/23/64/193802364.db2.gz	SUNOVYZCRWJEJP-KTKRTIGZSA-N	0	0	322.191	4.581	1	30		DJEFRN
COc1ccc(-c2csc(N=NC3CCCC[C@H]3C)n2)cc1	ZINC000101210217	193808867	/nfs/dbraw/zinc/80/88/67/193808867.db2.gz	DKRVVZCXRBUGBO-RILUTCLRSA-N	0	0	315.442	4.797	1	30		DJEFRN
COc1ccccc1-c1oc2ccccc2c1C#CCCCCO	ZINC000036388966	182822279	/nfs/dbraw/zinc/82/22/79/182822279.db2.gz	IPYYCTMMKYUNFK-UHFFFAOYSA-N	0	0	320.388	4.623	3	30		DJEFRN
O=c1c(/C=N/c2ccc(Cl)cc2Cl)coc2ccccc12	ZINC000040423998	183065033	/nfs/dbraw/zinc/06/50/33/183065033.db2.gz	AAJJWBIPZMHNLE-UFWORHAWSA-N	0	0	318.159	4.850	1	30		DJEFRN
CC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)([C@@H]4CO4)C=C3C(=O)C[C@@H]12	ZINC000043023807	183331072	/nfs/dbraw/zinc/33/10/72/183331072.db2.gz	AZVDGFALOQJRGB-ABWNYZJXSA-N	0	0	302.458	4.533	1	30		DJEFRN
CCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000042802741	183310560	/nfs/dbraw/zinc/31/05/60/183310560.db2.gz	INKXBBFEJTVQBM-ACCUITESSA-N	0	0	320.429	4.795	1	30		DJEFRN
CCCCCCCCC[C@H](F)[C@H](CO)NC(=O)CCCCC	ZINC000043845651	183387720	/nfs/dbraw/zinc/38/77/20/183387720.db2.gz	UDHZGQALACHDJH-IRXDYDNUSA-N	0	0	317.489	4.523	1	30		DJEFRN
C=C(C)[C@@H]1C/C=C(/CO)CC[C@H]2O[C@]2(C)CC/C=C(\C)CC1	ZINC000049017732	183702261	/nfs/dbraw/zinc/70/22/61/183702261.db2.gz	IARQGWSRSWYGLX-HHZYLZNASA-N	0	0	304.474	4.946	1	30		DJEFRN
CC(C)=CC(=O)/C=C(\C)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@H]2C1	ZINC000049877977	183760986	/nfs/dbraw/zinc/76/09/86/183760986.db2.gz	IIKVFKAVHHXLRJ-NTMRPMFZSA-N	0	0	300.442	4.810	1	30		DJEFRN
COc1ccc(-c2ccc3c(c2)[C@H]2C[C@@H]3CCN2CCC#N)cc1	ZINC000061942425	184197237	/nfs/dbraw/zinc/19/72/37/184197237.db2.gz	MQGFOMWJWDSZCC-LAUBAEHRSA-N	0	0	318.420	4.510	1	30		DJEFRN
Cn1c2ccccc2c(C#Cc2ccc(N)cc2)c1-c1ccccc1	ZINC000061969121	184198682	/nfs/dbraw/zinc/19/86/82/184198682.db2.gz	QSDHRAFNJWPXIT-UHFFFAOYSA-N	0	0	322.411	4.827	3	30		DJEFRN
Clc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1	ZINC000064574028	184300639	/nfs/dbraw/zinc/30/06/39/184300639.db2.gz	HMKLLRAYBGDSIM-JMIUGGIZSA-N	0	0	316.191	4.988	1	30		DJEFRN
C=CCCC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1	ZINC000029343180	262501788	/nfs/dbraw/zinc/50/17/88/262501788.db2.gz	JETKDBIGPHPOQN-UHFFFAOYSA-N	0	0	300.348	4.905	1	30		DJEFRN
C=C[C@@]1(C)CC[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)O1	ZINC000095914110	560056095	/nfs/dbraw/zinc/05/60/95/560056095.db2.gz	JICALWDNUXLSSY-MNRMEVMPSA-N	0	0	304.474	4.922	1	30	biogenic,in-vitro	DJEFRN
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000001577702	571680723	/nfs/dbraw/zinc/68/07/23/571680723.db2.gz	SFXPZLCQRZASKK-UHGZNKHPSA-N	0	0	316.485	4.515	1	30	endogenous,in-man	DJEFRN
C=C[C@](C)(O)CC[C@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O	ZINC000100781137	571834632	/nfs/dbraw/zinc/83/46/32/571834632.db2.gz	XVULBTBTFGYVRC-QVHQYWGISA-N	0	0	308.506	4.697	1	30	endogenous,in-man	DJEFRN
C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@@]2(C)[C@@H]1CC[C@@H](C)CC=O	ZINC000100781158	571834685	/nfs/dbraw/zinc/83/46/85/571834685.db2.gz	IGGYEFVJKTZVIB-XLSIIYIISA-N	0	0	304.474	4.970	1	30	endogenous,in-man	DJEFRN
C/C=C1\C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C	ZINC000888075847	581091907	/nfs/dbraw/zinc/09/19/07/581091907.db2.gz	WDXRGPWQVHZTQJ-OPOPZKKBSA-N	0	0	312.453	4.644	1	30		DJEFRN
COc1cc(C)c(Cl)c(C)c1C(=O)/C=C/c1ccccc1	ZINC000083193221	185218643	/nfs/dbraw/zinc/21/86/43/185218643.db2.gz	DPWDFITWSRZWEV-MDZDMXLPSA-N	0	0	300.785	4.862	1	30		DJEFRN
CC(C)CCCc1ccc2c(c1)C(=O)C(Cl)=C(Cl)C2=O	ZINC000096914032	185391240	/nfs/dbraw/zinc/39/12/40/185391240.db2.gz	QRPFJXKTWHPOKX-UHFFFAOYSA-N	0	0	311.208	4.734	1	30		DJEFRN
C[C@@H]1CCC(N=Nc2nc(-c3ccc(F)cc3F)cs2)C1	ZINC000169338761	197743260	/nfs/dbraw/zinc/74/32/60/197743260.db2.gz	PJWFRUUGFPZZBB-DAPYGLKOSA-N	0	0	307.369	4.676	1	30		DJEFRN
Cc1ccc(-c2nc(CN(CCC#N)C3CCCCC3)co2)cc1	ZINC000072183458	191071681	/nfs/dbraw/zinc/07/16/81/191071681.db2.gz	XXKFMNPMOZQDAG-UHFFFAOYSA-N	0	0	323.440	4.698	1	30		DJEFRN
C=C1CC/C=C(\CO)C/C=C2/[C@H](C(C)(C)O)CC[C@@]2(C)CC1	ZINC000146718975	186038503	/nfs/dbraw/zinc/03/85/03/186038503.db2.gz	YNKXGNNMIQFXGP-DLIUXTLVSA-N	0	0	304.474	4.539	1	30		DJEFRN
C[C@]12C[C@@]3(CC1=O)CC[C@@H]1[C@](C)(C=O)CCC[C@@]1(C)[C@@H]3CC2	ZINC000033830128	290938168	/nfs/dbraw/zinc/93/81/68/290938168.db2.gz	OCGKWGADQOSSPQ-FHZWTMRJSA-N	0	0	302.458	4.557	1	30	biogenic,in-vitro	DJEFRN
COc1ccc2cc(C#N)c(Nc3cccc(SC)c3)nc2c1	ZINC000000269890	180743954	/nfs/dbraw/zinc/74/39/54/180743954.db2.gz	LOYLLKZVQAZXPL-UHFFFAOYSA-N	0	0	321.405	4.581	1	30		DJEFRN
CC(=O)Nc1ccc(Oc2ccc(Cl)c(Cl)c2)c(C#N)c1	ZINC000003611739	181040732	/nfs/dbraw/zinc/04/07/32/181040732.db2.gz	GOYZICUSEIYKFO-UHFFFAOYSA-N	0	0	321.163	4.616	1	30		DJEFRN
CCCc1c(O)ccc(C(=O)/C=C/c2ccc(Cl)cc2)c1O	ZINC000073198580	191290993	/nfs/dbraw/zinc/29/09/93/191290993.db2.gz	KTOZKUUBYLAKTM-UXBLZVDNSA-N	0	0	316.784	4.600	1	30		DJEFRN
Cc1cnc(Nc2ccc(C#N)cc2)nc1SC1CCCCC1	ZINC000073200268	191291024	/nfs/dbraw/zinc/29/10/24/191291024.db2.gz	IRFFOUDSWXZFCF-UHFFFAOYSA-N	0	0	324.453	4.825	1	30		DJEFRN
CC1=CC(=O)C[C@]2(C)CC[C@@H]([C@@H](C)CC(=O)CC(C)C)C[C@@H]12	ZINC000005838958	181288731	/nfs/dbraw/zinc/28/87/31/181288731.db2.gz	KSTIKZQCKBKJKQ-ZXUOCUECSA-N	0	0	304.474	4.970	1	30		DJEFRN
CC[C@@H](c1ccccc1)C1C(=O)CC2(CCCCC2)OC1=O	ZINC000006412045	181339355	/nfs/dbraw/zinc/33/93/55/181339355.db2.gz	AGHVKOYOAZXYOP-HNNXBMFYSA-N	0	0	300.398	4.642	1	30		DJEFRN
C/C1=C\CC/C(C)=C\C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@H]2CC1	ZINC000195109231	201339556	/nfs/dbraw/zinc/33/95/56/201339556.db2.gz	NPSBLVCLWPSNIZ-PKGOPZHWSA-N	0	0	304.474	4.944	1	30		DJEFRN
C/C1=C\CC/C(C)=C\C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@@H]2CC1	ZINC000195303231	201375850	/nfs/dbraw/zinc/37/58/50/201375850.db2.gz	NPSBLVCLWPSNIZ-XLJKBHGRSA-N	0	0	304.474	4.944	1	30		DJEFRN
C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)NC)CCC[C@@]23C)C1	ZINC000027101945	182462105	/nfs/dbraw/zinc/46/21/05/182462105.db2.gz	PKQORSMQBGDDOJ-ZPMJSYDFSA-N	0	0	315.501	4.868	1	30		DJEFRN
O=C(/C(=C/c1ccccc1)c1ccc(O)cc1)c1ccccc1	ZINC000027554839	182477724	/nfs/dbraw/zinc/47/77/24/182477724.db2.gz	GDSQTRDKUOAIIU-HMMYKYKNSA-N	0	0	300.357	4.816	1	30		DJEFRN
C=CC[C@H](Nc1ccc(Br)cc1)c1ccncc1	ZINC000029057764	182550496	/nfs/dbraw/zinc/55/04/96/182550496.db2.gz	JGDYCWJEYUKUFX-HNNXBMFYSA-N	0	0	303.203	4.573	1	30		DJEFRN
Cc1cccc(/C=C/C(=O)/C=C/C2=C(C)[C@H](O)CCC2(C)C)c1	ZINC000040848983	183140818	/nfs/dbraw/zinc/14/08/18/183140818.db2.gz	KICCHJDAKGMJKC-PRYOIWGKSA-N	0	0	310.437	4.631	1	30		DJEFRN
COc1ccc(C(=O)/C=C/c2cnc3ccccc3c2)cc1Cl	ZINC000040764278	183130204	/nfs/dbraw/zinc/13/02/04/183130204.db2.gz	SIJYDAPQQITCQY-SOFGYWHQSA-N	0	0	323.779	4.793	1	30		DJEFRN
O=C(C=C1c2ccccc2C(=O)c2ccccc21)c1ccccc1	ZINC000040950678	183150679	/nfs/dbraw/zinc/15/06/79/183150679.db2.gz	RMJRZJRXHKALIZ-UHFFFAOYSA-N	0	0	310.352	4.546	1	30		DJEFRN
CCCCCCCCc1ccc(-c2c(C)[nH]c(=O)n2C)cc1	ZINC000043640902	183376734	/nfs/dbraw/zinc/37/67/34/183376734.db2.gz	CFDNMYGIENFGPY-UHFFFAOYSA-N	0	0	300.446	4.592	1	30		DJEFRN
CCCCCCCCCCCOC(=O)c1cc(O)cc(O)c1	ZINC000043641013	183377061	/nfs/dbraw/zinc/37/70/61/183377061.db2.gz	CIDCIMNBFZZJMV-UHFFFAOYSA-N	0	0	308.418	4.785	1	30		DJEFRN
COc1cccc(-c2csc(N=NC3CCC[C@H](C)C3)n2)c1	ZINC000062224544	184224065	/nfs/dbraw/zinc/22/40/65/184224065.db2.gz	QMAVUCVBJGVUIX-PGSLAOOBSA-N	0	0	315.442	4.797	1	30		DJEFRN
CC1CCC(N=Nc2nc(-c3ccc(C#N)cc3)cs2)CC1	ZINC000064491892	184298709	/nfs/dbraw/zinc/29/87/09/184298709.db2.gz	MIJORRJONMCVIG-UHFFFAOYSA-N	0	0	310.426	4.660	1	30		DJEFRN
CCCc1cc(O)c(Oc2ccc(C#N)cc2Cl)c(OC)c1	ZINC000064553699	184299651	/nfs/dbraw/zinc/29/96/51/184299651.db2.gz	NLHMRLAGLBHTTG-UHFFFAOYSA-N	0	0	317.772	4.671	1	30		DJEFRN
CC(C)[C@]1(O)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1	ZINC000013303106	560213963	/nfs/dbraw/zinc/21/39/63/560213963.db2.gz	SWTZTWQASUSBIY-SMMRIJLZSA-N	0	0	304.474	4.515	1	30	biogenic,in-vitro	DJEFRN
CCn1c(/N=C/c2ccc(Cl)cc2)c(C#N)sc1=S	ZINC000096914003	185391343	/nfs/dbraw/zinc/39/13/43/185391343.db2.gz	KTBRAYZGAPCYEM-LZYBPNLTSA-N	0	0	307.831	4.575	1	30		DJEFRN
CC(C)N=Nc1nc(-c2ccc(Cl)cc2Cl)cs1	ZINC000096923762	185391643	/nfs/dbraw/zinc/39/16/43/185391643.db2.gz	UVIWLJXXKCEDOZ-UHFFFAOYSA-N	0	0	300.214	4.925	1	30		DJEFRN
COc1cc(C)c(Cl)c(C)c1C(=O)/C=C/c1ccccc1O	ZINC000096927833	185392094	/nfs/dbraw/zinc/39/20/94/185392094.db2.gz	HCFFBQJGVHPVAS-CMDGGOBGSA-N	0	0	316.784	4.567	1	30		DJEFRN
N#Cc1sc2ncnc(Cl)c2c1-c1ccc(Cl)cc1	ZINC000096929463	185392281	/nfs/dbraw/zinc/39/22/81/185392281.db2.gz	IKHKDJHKIYGYER-UHFFFAOYSA-N	0	0	306.177	4.537	1	30		DJEFRN
C=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)C[C@@H]3C=C(CC[C@@H]12)C(=O)O3	ZINC000103288103	185444523	/nfs/dbraw/zinc/44/45/23/185444523.db2.gz	GZHVHSGVLXHODS-HQXJQTDJSA-N	0	0	300.442	4.967	1	30		DJEFRN
C=CCc1cc(C=O)c(OC)c(-c2ccc(OC)c(CC=C)c2)c1	ZINC000072114922	191037562	/nfs/dbraw/zinc/03/75/62/191037562.db2.gz	OGANLVYZHUVZBF-UHFFFAOYSA-N	0	0	322.404	4.640	1	30		DJEFRN
Cn1cc(/C=C/C(=O)c2cn(C)c3ccccc23)c2ccccc21	ZINC000072124288	191041127	/nfs/dbraw/zinc/04/11/27/191041127.db2.gz	YAKSLYJQYXCGCH-VAWYXSNFSA-N	0	0	314.388	4.566	1	30		DJEFRN
N#Cc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1	ZINC000072175270	191070535	/nfs/dbraw/zinc/07/05/35/191070535.db2.gz	BTSYPIWHADCMSC-UHFFFAOYSA-N	0	0	316.408	4.618	1	30		DJEFRN
C=CCN(CC=C)Cc1coc(-c2ccc(Cl)cc2Cl)n1	ZINC000072180517	191071782	/nfs/dbraw/zinc/07/17/82/191071782.db2.gz	VCRPPHPNUSDOEC-UHFFFAOYSA-N	0	0	323.223	4.822	1	30		DJEFRN
Cc1ccc(Oc2ccccc2/C(=N/O)NC2CCCCC2)cc1	ZINC000072184831	191072244	/nfs/dbraw/zinc/07/22/44/191072244.db2.gz	APSNZRFJEIUVBQ-UHFFFAOYSA-N	0	0	324.424	4.845	1	30		DJEFRN
C=C(C)c1cc2c(cc(OCC=C(C)C)c3ccc(=O)oc23)o1	ZINC000069481964	290934773	/nfs/dbraw/zinc/93/47/73/290934773.db2.gz	SGLHPSWYNWJWRD-UHFFFAOYSA-N	0	0	310.349	4.917	1	30	biogenic,in-vitro	DJEFRN
CC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)C[C@@H](O)c1ccoc1	ZINC000095912541	290937633	/nfs/dbraw/zinc/93/76/33/290937633.db2.gz	XZDAQSZDECZEKQ-XEQWONBNSA-N	0	0	316.441	4.681	1	30	biogenic,in-vitro	DJEFRN
CCCCCC/C=C\CCCC[C@@H]1C[C@H](C(=O)[O-])C=C[C@H]1C[NH3+]	ZINC000085505933	290937634	/nfs/dbraw/zinc/93/76/34/290937634.db2.gz	SCBPSBITISVKFQ-MOZIWPGPSA-N	0	0	321.505	4.925	1	30	biogenic,in-vitro	DJEFRN
CC1=CC(=O)[C@]2(C)CC[C@H]([C@H](C)CC(=O)CC(C)C)[C@H]2CC1	ZINC000003934147	181058151	/nfs/dbraw/zinc/05/81/51/181058151.db2.gz	IOISPXYTXYWHAV-DLVXIWMQSA-N	0	0	304.474	4.970	1	30		DJEFRN
C/C=C(/C)C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	ZINC000005132525	181207738	/nfs/dbraw/zinc/20/77/38/181207738.db2.gz	OFDHBFFGRFCQOW-KSEJUSODSA-N	0	0	316.441	4.536	1	30	biogenic,in-vitro	DJEFRN
C=C1CC[C@H]2C[C@@H]1C(C(=O)c1c[nH]c3ccccc13)=NC2(C)C	ZINC000005742426	181279509	/nfs/dbraw/zinc/27/95/09/181279509.db2.gz	JASABNKRQAFMNO-ZFWWWQNUSA-N	0	0	306.409	4.556	1	30		DJEFRN
CC(C)c1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)OC(=O)N2	ZINC000005963423	181301248	/nfs/dbraw/zinc/30/12/48/181301248.db2.gz	VNESWMGUGFPNPL-INIZCTEOSA-N	0	0	323.314	4.543	1	30		DJEFRN
Clc1cccc(C=NNc2ccnc3cc(Cl)ccc32)c1	ZINC000006335359	181331185	/nfs/dbraw/zinc/33/11/85/181331185.db2.gz	XRKYRJFKHDBTQG-KEBDBYFISA-N	0	0	316.191	4.988	1	30		DJEFRN
CC[C@@H](c1ccccc1)C1C(=O)O[C@H]2CCCCCC[C@@H]2C1=O	ZINC000006412059	181339122	/nfs/dbraw/zinc/33/91/22/181339122.db2.gz	FQRSFLXHOQMVBD-ULQDDVLXSA-N	0	0	314.425	4.888	1	30		DJEFRN
C=C(CO)[C@@H]1CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/[C@@H]1O	ZINC000195201427	201357836	/nfs/dbraw/zinc/35/78/36/201357836.db2.gz	VUIHPHBVTNHHIN-WUTWRXGKSA-N	0	0	304.474	4.705	1	30		DJEFRN
C=C(C)/C=C/c1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2	ZINC000013374861	181847361	/nfs/dbraw/zinc/84/73/61/181847361.db2.gz	AKGXRWOSGJLLNQ-VOTSOKGWSA-N	0	0	324.376	4.575	1	30	biogenic,in-vitro	DJEFRN
Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C#N)cc1	ZINC000026661471	182449250	/nfs/dbraw/zinc/44/92/50/182449250.db2.gz	AEMKEJRMGJGBGA-UHFFFAOYSA-N	0	0	313.426	4.870	1	30		DJEFRN
Cc1ccc(/C=C2\CCC[C@H](CN(C)c3ccccc3)C2=O)cc1	ZINC000098085392	193783817	/nfs/dbraw/zinc/78/38/17/193783817.db2.gz	WTLSJZLHVDPJEX-ZWUNQBBJSA-N	0	0	319.448	4.884	1	30		DJEFRN
COc1cccc(OC)c1C(=O)/C=C/c1c(C)cc(C)cc1C	ZINC000029052604	182550452	/nfs/dbraw/zinc/55/04/52/182550452.db2.gz	MOJKIVYCXWANRO-MDZDMXLPSA-N	0	0	310.393	4.525	1	30		DJEFRN
Cc1cc2ccccc2n2c(C(=O)c3ccccc3)cc(C#N)c12	ZINC000038819778	183010071	/nfs/dbraw/zinc/01/00/71/183010071.db2.gz	PSBYJXYGFXUFNJ-UHFFFAOYSA-N	0	0	310.356	4.504	1	30		DJEFRN
C=CCn1c(C)c(C)c2ccnc(OCc3ccc(F)cc3)c21	ZINC000038207669	182995367	/nfs/dbraw/zinc/99/53/67/182995367.db2.gz	HQCFKFVUMUQNAO-UHFFFAOYSA-N	0	0	310.372	4.557	1	30		DJEFRN
O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccccc1[N+](=O)[O-]	ZINC000040973943	183153515	/nfs/dbraw/zinc/15/35/15/183153515.db2.gz	BOGHGYUEVBCTFE-HBKJEHTGSA-N	0	0	319.360	4.815	1	30		DJEFRN
C[C@H]1CCCC(N=Nc2nc(-c3ccc(C#N)cc3)cs2)C1	ZINC000064479841	184297986	/nfs/dbraw/zinc/29/79/86/184297986.db2.gz	PHRXHZRDJNSXDF-BMOWLENRSA-N	0	0	310.426	4.660	1	30		DJEFRN
C=CCc1cc(NCC)c(O)c(-c2ccc(OC)c(CC=C)c2)c1	ZINC000072112951	184931015	/nfs/dbraw/zinc/93/10/15/184931015.db2.gz	DNWBFRZISBEJQE-UHFFFAOYSA-N	0	0	323.436	4.957	1	30		DJEFRN
Cc1ccc(C)c(NC(=S)N=NC[C@@H](C)c2ccccc2)c1	ZINC000013684571	524119136	/nfs/dbraw/zinc/11/91/36/524119136.db2.gz	FERQEQHJYIKJII-IYSPOMMRSA-N	0	0	311.454	4.791	3	30		DJEFRN
CC(C)c1ccc2c(c1)[C@@H](O)C[C@@H]1[C@@](C)(C=O)CCC[C@]21C	ZINC000014410631	560221156	/nfs/dbraw/zinc/22/11/56/560221156.db2.gz	XQQXJHFHNIHWNU-MTQWCTHYSA-N	0	0	300.442	4.510	1	30	biogenic,in-vitro	DJEFRN
N#Cc1ccc(C2=NO[C@H]3CCCCCC[C@@H]23)c(C(F)(F)F)c1	ZINC000095578475	185380741	/nfs/dbraw/zinc/38/07/41/185380741.db2.gz	MZBCZNSSHQAROD-HIFRSBDPSA-N	0	0	322.330	4.650	1	30		DJEFRN
O/N=C(/c1ccccc1-c1ccccc1)N1CCCCCCC1	ZINC000072183107	191071909	/nfs/dbraw/zinc/07/19/09/191071909.db2.gz	WFOULKKBALVWBL-MRCUWXFGSA-N	0	0	308.425	4.756	1	30		DJEFRN
COc1ccc(N/C(=N/O)c2ccccc2-c2ccccc2)cc1	ZINC000072182800	191072473	/nfs/dbraw/zinc/07/24/73/191072473.db2.gz	ZFGVWTRRKJVTLN-UHFFFAOYSA-N	0	0	318.376	4.610	1	30		DJEFRN
C=CC(C)(C)c1cc2c(cc1O)O[C@@H](c1ccc(O)cc1)CC2	ZINC000015120951	290935876	/nfs/dbraw/zinc/93/58/76/290935876.db2.gz	XUXVRWVHOLUYGE-GOSISDBHSA-N	0	0	310.393	4.628	1	30	biogenic,in-vitro	DJEFRN
C=C[C@](C)(O)CC[C@@]1(C)[C@H]2CC(=O)C=C(C)[C@]2(C)CC[C@@H]1C	ZINC000069481883	290936043	/nfs/dbraw/zinc/93/60/43/290936043.db2.gz	KARUSPOBGJZEMI-QOOKETHRSA-N	0	0	304.474	4.681	1	30	biogenic,in-vitro	DJEFRN
CCCCCCC[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O	ZINC000070450877	290937630	/nfs/dbraw/zinc/93/76/30/290937630.db2.gz	BFZNBDYWDDZKRZ-QGZVFWFLSA-N	0	0	322.445	4.626	1	30	biogenic,in-vitro	DJEFRN
C[C@@]1(c2ccc(C#N)cc2)Nc2ccc(Cl)cc2[C@H]2OCC[C@H]21	ZINC000004726107	181142847	/nfs/dbraw/zinc/14/28/47/181142847.db2.gz	BCQBKFAFNVIXKK-QRQLOZEOSA-N	0	0	324.811	4.630	2	30		DJEFRN
CC(C)=C1C(=O)C[C@@]2(C)C[C@H]3O[C@@]3(C)CC/C=C(/C)CC[C@@H]12	ZINC000005566229	181257710	/nfs/dbraw/zinc/25/77/10/181257710.db2.gz	WIQJIYQQVYRKPQ-XCJXZAFASA-N	0	0	302.458	4.986	1	30		DJEFRN
Cc1ccc(C=NNc2ccnc3cc(Cl)ccc32)c(C)c1	ZINC000005660150	181268750	/nfs/dbraw/zinc/26/87/50/181268750.db2.gz	RBKKKJWFRWVLQY-SRZZPIQSSA-N	0	0	309.800	4.951	3	30		DJEFRN
C=C1CC[C@@H]2C[C@H]1C(C(=O)c1c[nH]c3ccccc13)=NC2(C)C	ZINC000005742266	181279384	/nfs/dbraw/zinc/27/93/84/181279384.db2.gz	JASABNKRQAFMNO-UKRRQHHQSA-N	0	0	306.409	4.556	1	30		DJEFRN
CC(C)c1ccc2c(c1)[C@](C#CC1CC1)(C(F)(F)F)OC(=O)N2	ZINC000005963424	181301765	/nfs/dbraw/zinc/30/17/65/181301765.db2.gz	VNESWMGUGFPNPL-MRXNPFEDSA-N	0	0	323.314	4.543	1	30		DJEFRN
CC(=NNc1cc(C(F)(F)F)ccc1Cl)c1ccncc1	ZINC000006047046	181307979	/nfs/dbraw/zinc/30/79/79/181307979.db2.gz	YCFNFZUQOGCULG-AWQFTUOYSA-N	0	0	313.710	4.590	3	30		DJEFRN
CC[C@H](c1ccccc1)C1C(=O)O[C@H]2CCCCCC[C@@H]2C1=O	ZINC000006424537	181339667	/nfs/dbraw/zinc/33/96/67/181339667.db2.gz	FQRSFLXHOQMVBD-IKGGRYGDSA-N	0	0	314.425	4.888	1	30		DJEFRN
CC[C@H](c1ccccc1)C1C(=O)CC2(CCCCC2)OC1=O	ZINC000006424524	181340042	/nfs/dbraw/zinc/34/00/42/181340042.db2.gz	AGHVKOYOAZXYOP-OAHLLOKOSA-N	0	0	300.398	4.642	1	30		DJEFRN
C=CC[C@@]1(C)Oc2c(C)c(O)ccc2-c2c(C)cc(O)c(C)c21	ZINC000028571617	182529674	/nfs/dbraw/zinc/52/96/74/182529674.db2.gz	PKGBEWOYERPSOO-HXUWFJFHSA-N	0	0	310.393	4.874	1	30		DJEFRN
CCC(CC)n1c2cc(-c3ccc(C#N)n3C)ccc2[nH]c1=S	ZINC000028869059	182542843	/nfs/dbraw/zinc/54/28/43/182542843.db2.gz	GHEHCPCEQODWQK-UHFFFAOYSA-N	0	0	324.453	4.937	1	30		DJEFRN
C[C@H]1CCCC(N=Nc2nc(-c3ccc(C#N)cc3)cs2)C1	ZINC000028951732	182546208	/nfs/dbraw/zinc/54/62/08/182546208.db2.gz	PHRXHZRDJNSXDF-PQXWDWFGSA-N	0	0	310.426	4.660	1	30		DJEFRN
COc1ccc(-c2csc(N=NC3CCC[C@@H](C)C3)n2)cc1	ZINC000028951727	182546714	/nfs/dbraw/zinc/54/67/14/182546714.db2.gz	YVZXLXBAZVCFKA-WOVJWYHUSA-N	0	0	315.442	4.797	1	30		DJEFRN
C=C1CC[C@@H](N(O)c2cc(C)on2)C(=C)CC[C@@H]2[C@H]1CC2(C)C	ZINC000036389449	182822237	/nfs/dbraw/zinc/82/22/37/182822237.db2.gz	QFLDPEWEKOWQKZ-GVDBMIGSSA-N	0	0	316.445	4.896	1	30		DJEFRN
Cc1ccc(/C=C/C(=O)c2cc(OCC(C)C)ccc2O)s1	ZINC000040402854	183061241	/nfs/dbraw/zinc/06/12/41/183061241.db2.gz	YBEOGINZORUXCK-VQHVLOKHSA-N	0	0	316.422	4.693	1	30		DJEFRN
CCCCC[C@@H]1/C=C\[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1	ZINC000040631468	183111667	/nfs/dbraw/zinc/11/16/67/183111667.db2.gz	XVEUTSYMDSLSBX-MCOQOHFSSA-N	0	0	316.441	4.536	1	30		DJEFRN
O=C(C=C1c2ccccc2C(=O)c2ccccc21)c1cccs1	ZINC000040845125	183141239	/nfs/dbraw/zinc/14/12/39/183141239.db2.gz	YGPSPUNATNXTBR-UHFFFAOYSA-N	0	0	316.381	4.607	1	30		DJEFRN
C=CCc1ccc(OC(C)=O)c(-c2ccc(OC)c(CC=C)c2)c1	ZINC000042920618	183318062	/nfs/dbraw/zinc/31/80/62/183318062.db2.gz	AFIDLYJKMRNHGQ-UHFFFAOYSA-N	0	0	322.404	4.745	1	30		DJEFRN
C=C[C@@](C)(O)CC[C@@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O	ZINC000042784481	183309443	/nfs/dbraw/zinc/30/94/43/183309443.db2.gz	XVULBTBTFGYVRC-BDUQCRIQSA-N	0	0	308.506	4.697	1	30	endogenous,in-man	DJEFRN
COc1ccc(-c2ccc3cccc4c3c2C(=O)C(OC)=C4)cc1	ZINC000049802703	183759365	/nfs/dbraw/zinc/75/93/65/183759365.db2.gz	UWFWDCYEVWXWLM-UHFFFAOYSA-N	0	0	316.356	4.699	1	30		DJEFRN
COc1cccc(-c2csc(N=NC3CCCCC3)n2)c1	ZINC000058574810	184122451	/nfs/dbraw/zinc/12/24/51/184122451.db2.gz	ALZMUCKWNAIHOR-UHFFFAOYSA-N	0	0	301.415	4.551	1	30		DJEFRN
C[C@@H]1CCCC(N=Nc2nc(-c3ccc(F)cc3)cs2)C1	ZINC000064475138	184298035	/nfs/dbraw/zinc/29/80/35/184298035.db2.gz	NWQWTMZVVHKXDY-PFMFLNCGSA-N	0	0	303.406	4.927	1	30		DJEFRN
C[C@H]1CCCC(N=Nc2nc(-c3ccc(F)cc3)cs2)C1	ZINC000064573974	184300526	/nfs/dbraw/zinc/30/05/26/184300526.db2.gz	NWQWTMZVVHKXDY-UXNQKTKSSA-N	0	0	303.406	4.927	1	30		DJEFRN
O=Cc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1	ZINC000066259546	184399322	/nfs/dbraw/zinc/39/93/22/184399322.db2.gz	AEHMGHZFYICHCR-VMPITWQZSA-N	0	0	305.160	4.702	1	30		DJEFRN
C=C1C[C@]2(CC[C@@H]3C(C)(C)CCC[C@@]3(C)O)C[C@H]1CCC2=O	ZINC000014694314	560224556	/nfs/dbraw/zinc/22/45/56/560224556.db2.gz	SFJNAVQAJIAZPT-XNFNUYLZSA-N	0	0	304.474	4.659	1	30	biogenic,in-vitro	DJEFRN
CCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CO	ZINC000049867254	571764987	/nfs/dbraw/zinc/76/49/87/571764987.db2.gz	BADVLZPPYIABDS-RTBURBONSA-N	0	0	316.526	4.572	1	30	endogenous,in-man	DJEFRN
C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@@]2(C)[C@H]1CC[C@@H](C)CC=O	ZINC000100781162	571834671	/nfs/dbraw/zinc/83/46/71/571834671.db2.gz	IGGYEFVJKTZVIB-XZEJUNMKSA-N	0	0	304.474	4.970	1	30	endogenous,in-man	DJEFRN
Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCCC3)c2c1	ZINC000028869055	581099986	/nfs/dbraw/zinc/09/99/86/581099986.db2.gz	RCZNQWQDJPJWMD-UHFFFAOYSA-N	0	0	322.437	4.691	1	30		DJEFRN
CCCCCCCCOC(=O)c1coc(-c2ccccc2)n1	ZINC000095558811	185379922	/nfs/dbraw/zinc/37/99/22/185379922.db2.gz	HXIULGIGIUDLIN-UHFFFAOYSA-N	0	0	301.386	4.859	1	30		DJEFRN
CC(N=Nc1nc(-c2ccc(C#N)cc2)cs1)c1ccccc1	ZINC000095575939	185380527	/nfs/dbraw/zinc/38/05/27/185380527.db2.gz	FTIQJYPMEOMUDM-BKUYFWCQSA-N	0	0	318.405	4.518	1	30		DJEFRN
N#Cc1ccc(C2=NO[C@H]3CCCCCC[C@@H]23)cc1C(F)(F)F	ZINC000095577357	185380683	/nfs/dbraw/zinc/38/06/83/185380683.db2.gz	NKSCWPBTNSEPOZ-HIFRSBDPSA-N	0	0	322.330	4.650	1	30		DJEFRN
CC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)([C@H]4CO4)C=C3C(=O)C[C@@H]12	ZINC000096903013	185390501	/nfs/dbraw/zinc/39/05/01/185390501.db2.gz	AZVDGFALOQJRGB-LFWUDYNKSA-N	0	0	302.458	4.533	1	30		DJEFRN
C=C[C@](C)(O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]21	ZINC000096932719	185392612	/nfs/dbraw/zinc/39/26/12/185392612.db2.gz	KARUSPOBGJZEMI-JIKAWYKTSA-N	0	0	304.474	4.681	1	30		DJEFRN
N#Cc1ccc(Nc2nccc(SC3CCCCC3)n2)cc1	ZINC000082150709	192362632	/nfs/dbraw/zinc/36/26/32/192362632.db2.gz	KMHSRDCFFYBUBA-UHFFFAOYSA-N	0	0	310.426	4.517	1	30		DJEFRN
CCCCCCCNc1nc(SC(C)C)nc2ncccc21	ZINC000072181139	191072805	/nfs/dbraw/zinc/07/28/05/191072805.db2.gz	MBHWEDBSZMYRNR-UHFFFAOYSA-N	0	0	318.490	4.908	1	30		DJEFRN
N#Cc1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@@H]32)cc1	ZINC000084759283	192466575	/nfs/dbraw/zinc/46/65/75/192466575.db2.gz	XHEHNCNJLOBRLG-VKJFTORMSA-N	0	0	308.331	4.663	1	30		DJEFRN
C/C1=C\C[C@@H]2CC[C@](C)(O)[C@@H](CC[C@]3(C)O[C@H]3CC1)C2(C)C	ZINC000103554092	290934772	/nfs/dbraw/zinc/93/47/72/290934772.db2.gz	YBDSELNXKDAMQU-QZXPMVSXSA-N	0	0	306.490	4.858	1	30	biogenic,in-vitro	DJEFRN
Cc1cc(SC2CCCCC2)nc(Nc2ccc(C#N)cc2)n1	ZINC000073200270	191291249	/nfs/dbraw/zinc/29/12/49/191291249.db2.gz	PKZPWFHUATZRHK-UHFFFAOYSA-N	0	0	324.453	4.825	1	30		DJEFRN
N#Cc1cccc(-c2nc3ccccc3c(Nc3ccccc3)n2)c1	ZINC000004258565	181089384	/nfs/dbraw/zinc/08/93/84/181089384.db2.gz	OWAZUEARTHMRNV-UHFFFAOYSA-N	0	0	322.371	4.912	1	30		DJEFRN
CC(N=Nc1nncc2ccccc21)c1ccc(C(C)(C)C)cc1	ZINC000005119707	181205941	/nfs/dbraw/zinc/20/59/41/181205941.db2.gz	SSUDPOUOKXFIFQ-HYARGMPZSA-N	0	0	318.424	4.763	3	30		DJEFRN
C=C1CC/C=C(/C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@H]1O	ZINC000195520210	201397731	/nfs/dbraw/zinc/39/77/31/201397731.db2.gz	BONUHTOMAPQCIR-APWIDMABSA-N	0	0	304.474	4.704	1	30		DJEFRN
C/N=C1\c2ccccc2C(=O)N1c1c(C(C)C)cccc1C(C)C	ZINC000026731810	182451718	/nfs/dbraw/zinc/45/17/18/182451718.db2.gz	LPAJYMDESNIZEN-LSDHQDQOSA-N	0	0	320.436	4.970	1	30		DJEFRN
C=C[C@@H]1OC(c2ccc(Cl)cc2)=N[C@H]1Sc1ccccc1	ZINC000028384043	182522538	/nfs/dbraw/zinc/52/25/38/182522538.db2.gz	FVDGHPCOVWFGOL-RDJZCZTQSA-N	0	0	315.825	4.790	1	30		DJEFRN
CCc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](C#N)[C@@]3(C)CC[C@H]21	ZINC000029135374	182553818	/nfs/dbraw/zinc/55/38/18/182553818.db2.gz	BAWPMGLKMRLFCR-AJBNAHFZSA-N	0	0	309.453	4.950	1	30		DJEFRN
COc1ccc(-c2csc(N=NC3CCCC[C@H]3C)n2)cc1	ZINC000028951710	182546654	/nfs/dbraw/zinc/54/66/54/182546654.db2.gz	DKRVVZCXRBUGBO-WGBIJJAVSA-N	0	0	315.442	4.797	1	30		DJEFRN
C[C@H]1CCCCC1N=Nc1nc(-c2ccc(C#N)cc2)cs1	ZINC000040380145	183058899	/nfs/dbraw/zinc/05/88/99/183058899.db2.gz	URFCVNLIHMXZAL-PQXWDWFGSA-N	0	0	310.426	4.660	1	30		DJEFRN
N#Cc1ccc2[nH]c(-c3ccccc3)c(-c3ccc(F)cc3)c2n1	ZINC000040430704	183066314	/nfs/dbraw/zinc/06/63/14/183066314.db2.gz	IIXMQCCTIQXBBO-UHFFFAOYSA-N	0	0	313.335	4.908	1	30		DJEFRN
COc1cc(OC)cc(C(=O)/C=C/c2ccc3ccccc3c2)c1	ZINC000040576836	183104188	/nfs/dbraw/zinc/10/41/88/183104188.db2.gz	LLOLXHGVJNSFSZ-CSKARUKUSA-N	0	0	318.372	4.753	1	30		DJEFRN
COc1ccc(Cl)cc1C(=O)/C=C/c1cnc2ccccc2c1	ZINC000040576867	183104657	/nfs/dbraw/zinc/10/46/57/183104657.db2.gz	ZHVXJXSDFKSYOA-SOFGYWHQSA-N	0	0	323.779	4.793	1	30		DJEFRN
Cc1ccccc1C(=O)c1cc(C#N)c2ccc3ccccc3n12	ZINC000040847488	183140844	/nfs/dbraw/zinc/14/08/44/183140844.db2.gz	UXCGKHPPJCQBKS-UHFFFAOYSA-N	0	0	310.356	4.504	1	30		DJEFRN
CO/N=C(\Cc1c(C)cc(C)cc1C)c1cc2ccccc2o1	ZINC000040980308	183154362	/nfs/dbraw/zinc/15/43/62/183154362.db2.gz	KLIRJXBSNGCFLP-DYTRJAOYSA-N	0	0	307.393	4.951	1	30		DJEFRN
C=C[C@]1(C)C=C2CC[C@@]3(C)[C@@](C)(O)[C@@H](O)CC[C@]3(C)[C@@]2(C)CC1	ZINC000040874235	183145095	/nfs/dbraw/zinc/14/50/95/183145095.db2.gz	CUYCPSDZWPGCNV-XAYQJVIWSA-N	0	0	318.501	4.617	1	30		DJEFRN
C/C1=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC[C@@]2(C)O[C@@H]2CC1	ZINC000049088036	183711720	/nfs/dbraw/zinc/71/17/20/183711720.db2.gz	UOOSOJLICIHJEA-SRPFAFIASA-N	0	0	302.458	4.842	1	30		DJEFRN
O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccccc1F	ZINC000049784934	183758711	/nfs/dbraw/zinc/75/87/11/183758711.db2.gz	SYGNMVCYGZQYEQ-FNORWQNLSA-N	0	0	314.743	4.694	1	30		DJEFRN
COc1cccc(-c2csc(N=NC3CCCC[C@@H]3C)n2)c1	ZINC000058592243	184124287	/nfs/dbraw/zinc/12/42/87/184124287.db2.gz	TXFHMWOTRVTEOD-OGAOFSLMSA-N	0	0	315.442	4.797	1	30		DJEFRN
COc1cccc(-c2csc(N=NC3CCCC[C@H]3C)n2)c1	ZINC000062224542	184223539	/nfs/dbraw/zinc/22/35/39/184223539.db2.gz	TXFHMWOTRVTEOD-WGBIJJAVSA-N	0	0	315.442	4.797	1	30		DJEFRN
C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO	ZINC000034464652	560087186	/nfs/dbraw/zinc/08/71/86/560087186.db2.gz	VTXXXWGWPGFGDD-ZHMWQLHSSA-N	0	0	304.474	4.683	1	30	biogenic,in-vitro	DJEFRN
C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CC=O	ZINC000100781157	571834646	/nfs/dbraw/zinc/83/46/46/571834646.db2.gz	IGGYEFVJKTZVIB-VRCPBSEVSA-N	0	0	304.474	4.970	1	30	endogenous,in-man	DJEFRN
C=C[C@](C)(O)CC[C@@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O	ZINC000100781138	571834668	/nfs/dbraw/zinc/83/46/68/571834668.db2.gz	XVULBTBTFGYVRC-AFKBCAQJSA-N	0	0	308.506	4.697	1	30	endogenous,in-man	DJEFRN
CCCC[C@]12Cc3cc(O)ccc3C1=C(c1ccco1)C(=O)CC2	ZINC000034633768	581094571	/nfs/dbraw/zinc/09/45/71/581094571.db2.gz	ZUMQFABIHNHCCM-NRFANRHFSA-N	0	0	322.404	4.992	1	30		DJEFRN
C=CCN1[C@@H](c2ccccc2)[C@H](C)C(=O)[C@H](C)[C@H]1c1ccccc1	ZINC000095576147	185380772	/nfs/dbraw/zinc/38/07/72/185380772.db2.gz	NIFYNYGTKVSMNZ-BTYSMDAFSA-N	0	0	319.448	4.812	1	30		DJEFRN
Cc1ccc(CN=Nc2nc(Cl)c(Cl)cc2Cl)s1	ZINC000006846678	190624592	/nfs/dbraw/zinc/62/45/92/190624592.db2.gz	KVNXFKMMVOABSE-PJQLUOCWSA-N	0	0	320.632	4.858	3	30		DJEFRN
N#Cc1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc21	ZINC000082155138	192362329	/nfs/dbraw/zinc/36/23/29/192362329.db2.gz	RGYUSOFVBUIIIT-UHFFFAOYSA-N	0	0	315.763	4.975	1	30		DJEFRN
CC(C)CNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1	ZINC000169324020	197741268	/nfs/dbraw/zinc/74/12/68/197741268.db2.gz	CQCJYOROPJNGRF-UHFFFAOYSA-N	0	0	314.392	4.580	1	30		DJEFRN
Cc1cc(/C=C2\CCc3c4ccccc4[nH]c3C2=O)cc(C)c1O	ZINC000169327423	197741360	/nfs/dbraw/zinc/74/13/60/197741360.db2.gz	ZXHNCGRRMVZLQC-RVDMUPIBSA-N	0	0	317.388	4.703	1	30		DJEFRN
C/C1=C\C=C(/C(C)C)[C@@H](O)C[C@]2(C)O[C@@H]2CC/C(C)=C\CC1	ZINC000169367709	197745825	/nfs/dbraw/zinc/74/58/25/197745825.db2.gz	NPSBLVCLWPSNIZ-ZFZDHBANSA-N	0	0	304.474	4.944	1	30		DJEFRN
C=C1CC[C@H]2C(=C)CC[C@H]3/C(=C\c4ccc(F)cc4)C(=O)O[C@@H]3[C@@H]12	ZINC000103154922	185436260	/nfs/dbraw/zinc/43/62/60/185436260.db2.gz	VFCCPDOXPJEWQF-SIUFDGTASA-N	0	0	324.395	4.683	1	30		DJEFRN
Cc1csc(C(=O)/C=C/c2ccc(N3CCCCC3)cc2)c1	ZINC000103223225	185438811	/nfs/dbraw/zinc/43/88/11/185438811.db2.gz	SCXNHHWRYYUJRK-JXMROGBWSA-N	0	0	311.450	4.943	1	30		DJEFRN
COc1ccccc1C(=O)/C=C/c1ccc(C(F)(F)F)cc1	ZINC000072109912	191037682	/nfs/dbraw/zinc/03/76/82/191037682.db2.gz	ZXIWVMHUOOBDMQ-DHZHZOJOSA-N	0	0	306.283	4.610	1	30		DJEFRN
CCCCCCCNc1nc(SCC)nc2ncccc21	ZINC000072178392	191070235	/nfs/dbraw/zinc/07/02/35/191070235.db2.gz	ZXAAPBXANYBOHD-UHFFFAOYSA-N	0	0	304.463	4.519	1	30		DJEFRN
C=C1CC[C@@]2(O)C/C=C(\C)[C@@H](O)C/C=C(\C)CC[C@H]1C2(C)C	ZINC000095919354	290934955	/nfs/dbraw/zinc/93/49/55/290934955.db2.gz	AQGZLNVBNBLREN-YZLRNBCQSA-N	0	0	304.474	4.537	1	30	biogenic,in-vitro	DJEFRN
CC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C)CCO	ZINC000084153856	290937636	/nfs/dbraw/zinc/93/76/36/290937636.db2.gz	YQBWIXCLEMHBEA-OFDAHSHWSA-N	0	0	306.490	4.763	1	30	biogenic,in-vitro	DJEFRN
N#Cc1cc([N+](=O)[O-])ccc1Oc1c(Cl)cccc1Cl	ZINC000003611791	181041098	/nfs/dbraw/zinc/04/10/98/181041098.db2.gz	FTFFUZVVMFWVSE-UHFFFAOYSA-N	0	0	309.108	4.566	1	30		DJEFRN
N#Cc1cc2ccccc2nc1-c1c[nH]c2ccc(Cl)cc12	ZINC000073295447	191300767	/nfs/dbraw/zinc/30/07/67/191300767.db2.gz	GMZRGJLPEPNABE-UHFFFAOYSA-N	0	0	303.752	4.908	1	30		DJEFRN
COc1ccc(Oc2cc(Oc3cccnc3)ccc2C#N)cc1	ZINC000073297855	191302508	/nfs/dbraw/zinc/30/25/08/191302508.db2.gz	ODYGBGVXNFTIMF-UHFFFAOYSA-N	0	0	318.332	4.546	1	30		DJEFRN
Cc1ccc(/C(=N/C(=O)c2cccs2)c2ccccc2)cc1	ZINC000004946973	181177467	/nfs/dbraw/zinc/17/74/67/181177467.db2.gz	AQRQRPXZLPCKND-CZIZESTLSA-N	0	0	305.402	4.734	1	30		DJEFRN
C/C=C1\C[C@H](C(=O)OCC)CCCCCCCCCCC1=O	ZINC000005924323	181296770	/nfs/dbraw/zinc/29/67/70/181296770.db2.gz	PUKFRSDJELGHHJ-DKCPZDPISA-N	0	0	308.462	4.986	1	30		DJEFRN
COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)c(F)c3)C2)cc1	ZINC000036389365	182822269	/nfs/dbraw/zinc/82/22/69/182822269.db2.gz	NGXSKFNBSAOQTF-MRXNPFEDSA-N	0	0	310.368	4.673	3	30		DJEFRN
COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)cc3)C2)cc1OC	ZINC000036388275	182822323	/nfs/dbraw/zinc/82/23/23/182822323.db2.gz	XGQLBSYPAHJCQC-GOSISDBHSA-N	0	0	322.404	4.542	3	30		DJEFRN
COc1ccc(C(=O)/C=C/c2ccnc3ccccc23)cc1Cl	ZINC000040576248	183104422	/nfs/dbraw/zinc/10/44/22/183104422.db2.gz	ZNOYDBOFQXPGPX-SOFGYWHQSA-N	0	0	323.779	4.793	1	30		DJEFRN
COc1cccc(OC)c1C(=O)/C=C/c1ccc2ccccc2c1	ZINC000040584375	183105298	/nfs/dbraw/zinc/10/52/98/183105298.db2.gz	ZDRSOFQQLZYZIK-ACCUITESSA-N	0	0	318.372	4.753	1	30		DJEFRN
COc1cc(OC)cc(C(=O)/C=C/c2cccc3ccccc23)c1	ZINC000040818676	183137551	/nfs/dbraw/zinc/13/75/51/183137551.db2.gz	OVLKFWQIBQRCKD-ZHACJKMWSA-N	0	0	318.372	4.753	1	30		DJEFRN
CC1=C2C(=C[C@H](O)[C@H]3C(C)(C)CCC[C@]23C)C=C(C(C)C)C1=O	ZINC000040975379	183153493	/nfs/dbraw/zinc/15/34/93/183153493.db2.gz	VQMBKPLOQBBIJU-NBHGPNQESA-N	0	0	314.469	4.602	1	30		DJEFRN
O=C(/C=C/c1ccc2ccccc2c1)c1ccccc1[N+](=O)[O-]	ZINC000049783941	183759059	/nfs/dbraw/zinc/75/90/59/183759059.db2.gz	OHGALPZFDVSSFG-ZRDIBKRKSA-N	0	0	303.317	4.644	1	30		DJEFRN
Cn1cncc1C#Cc1c2ccccc2sc1-c1ccsc1	ZINC000061948093	184197919	/nfs/dbraw/zinc/19/79/19/184197919.db2.gz	BTOPPOSOJXWFAJ-UHFFFAOYSA-N	0	0	320.442	4.763	3	30		DJEFRN
CCO/C=N/c1c(C#N)cc(-c2ccccc2)n1-c1ccccc1	ZINC000064448678	184297667	/nfs/dbraw/zinc/29/76/67/184297667.db2.gz	VFPXYCLQMLILNU-PXLXIMEGSA-N	0	0	315.376	4.712	1	30		DJEFRN
C=C1C[C@]23C[C@H]1CC[C@]2(C)[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2CC3	ZINC000014409104	518666340	/nfs/dbraw/zinc/66/63/40/518666340.db2.gz	ZPJLCCRNYWMMRT-GFBDQPOWSA-N	0	0	300.442	4.635	1	30	biogenic	DJEFRN
C/C=C1\C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	ZINC000888075848	581091884	/nfs/dbraw/zinc/09/18/84/581091884.db2.gz	WDXRGPWQVHZTQJ-ZVNCBMRUSA-N	0	0	312.453	4.644	1	30		DJEFRN
COc1cc2nc(-c3cccc(C)c3)nc(N=[N+]=[N-])c2cc1OC	ZINC000082158061	185173970	/nfs/dbraw/zinc/17/39/70/185173970.db2.gz	UDLCRFCVVYQYNR-UHFFFAOYSA-N	0	0	321.340	4.564	1	30		DJEFRN
CCCCn1c(/N=C/c2ccc(F)cc2)c(C#N)sc1=S	ZINC000096914006	185391216	/nfs/dbraw/zinc/39/12/16/185391216.db2.gz	BYAYCDACMDPOIY-VCHYOVAHSA-N	0	0	319.430	4.841	1	30		DJEFRN
Cc1c(O)ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O	ZINC000082154751	192361844	/nfs/dbraw/zinc/36/18/44/192361844.db2.gz	OBSXZMKSLNOXNK-ZZXKWVIFSA-N	0	0	323.175	4.609	1	30		DJEFRN
C=C[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@H]3[C@@](C)(CO)CCC[C@]23C)O1	ZINC000015168666	290935867	/nfs/dbraw/zinc/93/58/67/290935867.db2.gz	MONXCRDSDZQGGT-QONVVCGCSA-N	0	0	306.490	4.715	1	30	biogenic,in-vitro	DJEFRN
O=C1/C(=C/C=C/c2ccccc2)CC[C@H]1CNc1ccccc1	ZINC000005741464	181279047	/nfs/dbraw/zinc/27/90/47/181279047.db2.gz	WYQQSIAWIAZYRI-NKLKAWSFSA-N	0	0	303.405	4.717	1	30		DJEFRN
Oc1ccc(Cl)cc1/C=N/c1ccccc1Br	ZINC000013130836	181831505	/nfs/dbraw/zinc/83/15/05/181831505.db2.gz	ZYHPAHDJDNOOHD-LZYBPNLTSA-N	0	0	310.578	4.559	1	30		DJEFRN
Fc1cc(F)cc(O/N=C/c2cc(Cl)cc(Cl)c2)c1	ZINC000013611140	181869287	/nfs/dbraw/zinc/86/92/87/181869287.db2.gz	GLBYPIGVAODMKC-CNHKJKLMSA-N	0	0	302.107	4.685	1	30		DJEFRN
C=C(C)[C@H]1CC(=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(/C)CC[C@@H]12	ZINC000015147021	181990763	/nfs/dbraw/zinc/99/07/63/181990763.db2.gz	GUSAEAVUMKCIQK-QREZJGIRSA-N	0	0	302.458	4.842	1	30		DJEFRN
C=CCc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C	ZINC000026003097	182427657	/nfs/dbraw/zinc/42/76/57/182427657.db2.gz	ZGXOOIKEDLIYQX-UHFFFAOYSA-N	0	0	322.404	4.598	1	30		DJEFRN
C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3[C@](C)(C(=O)NC)CCC[C@@]23C)C1	ZINC000027101938	182462401	/nfs/dbraw/zinc/46/24/01/182462401.db2.gz	PKQORSMQBGDDOJ-NIAVFTRYSA-N	0	0	315.501	4.868	1	30		DJEFRN
CC(=NN=c1[nH]c2ccccc2s1)c1cc2ccccc2cn1	ZINC000031901361	182628402	/nfs/dbraw/zinc/62/84/02/182628402.db2.gz	YITHSFNNFSPBCY-CIAFOILYSA-N	0	0	318.405	4.681	1	30		DJEFRN
CCCCCCCCCc1ccc(C[NH2+]CCCC(=O)[O-])cc1	ZINC000036178161	182807451	/nfs/dbraw/zinc/80/74/51/182807451.db2.gz	NEAYDTITWAMODK-UHFFFAOYSA-N	0	0	319.489	4.934	1	30		DJEFRN
C=C[C@@]1(C)CC[C@H](C2=CC[C@H](O)C(C)(C)OC2)C[C@@H]1C(=C)C	ZINC000039130070	183014503	/nfs/dbraw/zinc/01/45/03/183014503.db2.gz	PUTSVFNWEZYJDF-NFBUACBFSA-N	0	0	304.474	4.657	1	30		DJEFRN
Cc1ccc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)cc1	ZINC000040379241	183057652	/nfs/dbraw/zinc/05/76/52/183057652.db2.gz	WMIAKIHNRCDJEJ-UHFFFAOYSA-N	0	0	324.379	4.854	1	30		DJEFRN
Cc1ccc2c(ccc3c(C#N)cc(C(=O)c4ccccc4)n32)c1	ZINC000040429897	183066286	/nfs/dbraw/zinc/06/62/86/183066286.db2.gz	HLPQOQNPJXXUDR-UHFFFAOYSA-N	0	0	310.356	4.504	1	30		DJEFRN
COc1cccc(OC)c1C(=O)/C=C/c1cccc2ccccc12	ZINC000040577162	183105094	/nfs/dbraw/zinc/10/50/94/183105094.db2.gz	VGFVMUQLJYBUHA-BUHFOSPRSA-N	0	0	318.372	4.753	1	30		DJEFRN
CCc1ccccc1/C=C/C(=O)c1ccc(Br)cc1	ZINC000040835270	183140525	/nfs/dbraw/zinc/14/05/25/183140525.db2.gz	MEQNSRNHYGUXQC-FMIVXFBMSA-N	0	0	315.210	4.908	1	30		DJEFRN
CCOc1ccc(OCC)c(C(=O)/C=C/c2ccc(C)s2)c1	ZINC000040917795	183147836	/nfs/dbraw/zinc/14/78/36/183147836.db2.gz	IXEKBUPTHCHTPJ-MDZDMXLPSA-N	0	0	316.422	4.750	1	30		DJEFRN
Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2	ZINC000053195016	183891503	/nfs/dbraw/zinc/89/15/03/183891503.db2.gz	MWIXIWILHMYRGD-UHFFFAOYSA-N	0	0	324.449	4.646	1	30		DJEFRN
CC(N=Nc1nc(-c2ccc(F)cc2)cs1)c1ccccc1	ZINC000060512730	184150982	/nfs/dbraw/zinc/15/09/82/184150982.db2.gz	ZUEUWXSOMQQKIU-NDENLUEZSA-N	0	0	311.385	4.785	1	30		DJEFRN
COc1c(F)cccc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1	ZINC000061921138	184195808	/nfs/dbraw/zinc/19/58/08/184195808.db2.gz	YCJVMUJEUFYVJQ-CYBMUJFWSA-N	0	0	314.331	4.504	3	30		DJEFRN
Cc1ccc(-c2ccccc2C2=CC(=O)CC(C)(C)C2=O)cc1	ZINC000061921060	184195937	/nfs/dbraw/zinc/19/59/37/184195937.db2.gz	SIMUCNZZDZIHQQ-UHFFFAOYSA-N	0	0	304.389	4.614	3	30		DJEFRN
O=C1CCN(Cc2ccccc2)C=C1c1ccc2ccccc2c1	ZINC000061948220	184197874	/nfs/dbraw/zinc/19/78/74/184197874.db2.gz	YTQAGAXCJZMROT-UHFFFAOYSA-N	0	0	313.400	4.656	3	30		DJEFRN
C/C=N\c1ncnc2c1cc(-c1ccccc1)n2-c1ccccc1	ZINC000064454083	184297527	/nfs/dbraw/zinc/29/75/27/184297527.db2.gz	JLJXVTIRVSPQCD-SEJLVSSPSA-N	0	0	312.376	4.810	1	30		DJEFRN
C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(/C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12	ZINC000066112775	184390624	/nfs/dbraw/zinc/39/06/24/184390624.db2.gz	BGCBFCPMURPDPJ-WIFYINSBSA-N	0	0	302.458	4.842	1	30		DJEFRN
CC(C)=C1C(=O)C(=O)C2C(CC[C@@H]3C(C)(C)CCC[C@@]23C)C1=O	ZINC000105194661	257121226	/nfs/dbraw/zinc/12/12/26/257121226.db2.gz	KZAPVZIQILABNM-ZUOKHONESA-N	0	0	316.441	4.529	1	30		DJEFRN
C=C[C@]1(C)CC[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(O)C1	ZINC000257520753	560041675	/nfs/dbraw/zinc/04/16/75/560041675.db2.gz	QFWORCWEUCFUNT-DGWIIEBVSA-N	0	0	304.474	4.515	1	30	biogenic,in-vitro	DJEFRN
C=CCN1[C@@H](c2ccccc2)[C@H](C)C(=O)C[C@H]1c1ccccc1	ZINC000095572625	185380623	/nfs/dbraw/zinc/38/06/23/185380623.db2.gz	BNKSNISYSWZBJC-LKUPVBHCSA-N	0	0	305.421	4.566	1	30		DJEFRN
C=CCN1[C@@H](c2ccccc2)[C@H](CC)C(=O)C[C@H]1c1ccccc1	ZINC000095576238	185380716	/nfs/dbraw/zinc/38/07/16/185380716.db2.gz	LKQCCYDUOWMKOX-URVUXULASA-N	0	0	319.448	4.956	1	30		DJEFRN
N#Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1	ZINC000095588602	185381890	/nfs/dbraw/zinc/38/18/90/185381890.db2.gz	WCWZVEVUQRILIT-UHFFFAOYSA-N	0	0	318.401	4.510	1	30		DJEFRN
N#Cc1cc(-c2ccccc2)ccc1Cn1cccc(O)c1=S	ZINC000095592008	185382153	/nfs/dbraw/zinc/38/21/53/185382153.db2.gz	TZDGNRUZWSBGLH-UHFFFAOYSA-N	0	0	318.401	4.510	1	30		DJEFRN
CCCn1c(/N=C/c2ccc(Cl)cc2)c(C#N)sc1=S	ZINC000096914002	185391115	/nfs/dbraw/zinc/39/11/15/185391115.db2.gz	RXZARIJPFRTZFQ-RQZCQDPDSA-N	0	0	321.858	4.965	1	30		DJEFRN
C=C1CC[C@H]2C(=C)CC[C@H]3/C(=C/c4ccc(F)cc4)C(=O)O[C@@H]3[C@@H]12	ZINC000096937952	185393131	/nfs/dbraw/zinc/39/31/31/185393131.db2.gz	VFCCPDOXPJEWQF-JRVSZXKWSA-N	0	0	324.395	4.683	1	30		DJEFRN
CCCCNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1	ZINC000169324018	197741386	/nfs/dbraw/zinc/74/13/86/197741386.db2.gz	MYFWWIUOJXAHKL-UHFFFAOYSA-N	0	0	314.392	4.724	1	30		DJEFRN
C[C@H]1CCC(N=Nc2nc(-c3ccc(F)cc3F)cs2)C1	ZINC000169343941	197744073	/nfs/dbraw/zinc/74/40/73/197744073.db2.gz	PJWFRUUGFPZZBB-VQAXKHEISA-N	0	0	307.369	4.676	1	30		DJEFRN
CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)NO	ZINC000149194405	186048493	/nfs/dbraw/zinc/04/84/93/186048493.db2.gz	JIDDUBIQYGRZDG-XGGJEREUSA-N	0	0	311.491	4.644	1	30		DJEFRN
C=CCCCCCCCCCCC/C=C/[C@H](O)COC(C)=O	ZINC000004175576	181082163	/nfs/dbraw/zinc/08/21/63/181082163.db2.gz	OYZLUMCALBWJQC-VVLLFNJHSA-N	0	0	310.478	4.944	1	30	in-vitro	DJEFRN
Cc1ccc(C=NNc2ccnc3cc(Cl)ccc32)s1	ZINC000004868823	181166281	/nfs/dbraw/zinc/16/62/81/181166281.db2.gz	LAXVCPSNZRIZKI-GIJQJNRQSA-N	0	0	301.802	4.704	1	30		DJEFRN
Fc1ccc(NN=Cc2ccc(Cl)c(Cl)c2)c(F)c1	ZINC000004919932	181173003	/nfs/dbraw/zinc/17/30/03/181173003.db2.gz	HAFKPWYEKPDZTD-CNHKJKLMSA-N	0	0	301.123	4.718	1	30		DJEFRN
COc1ccc(/C(=N\c2ccccc2)Nc2ccccc2)cc1	ZINC000005853793	181290024	/nfs/dbraw/zinc/29/00/24/181290024.db2.gz	BBBLTGNLLFHNJE-UHFFFAOYSA-N	0	0	302.377	4.886	1	30		DJEFRN
C=C(C)[C@H]1CC(=O)[C@@]2(C)C[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@H]12	ZINC000006001876	181304799	/nfs/dbraw/zinc/30/47/99/181304799.db2.gz	GUSAEAVUMKCIQK-LQRBVDFWSA-N	0	0	302.458	4.842	1	30		DJEFRN
CC[C@@H](c1ccccc1)C1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O	ZINC000006412049	181338754	/nfs/dbraw/zinc/33/87/54/181338754.db2.gz	FQRSFLXHOQMVBD-YESZJQIVSA-N	0	0	314.425	4.888	1	30		DJEFRN
O=[N+]([O-])c1ccc(Cl)cc1/C=N/C12CC3CC(CC(C3)C1)C2	ZINC000018045335	182090218	/nfs/dbraw/zinc/09/02/18/182090218.db2.gz	POCYBPOYRZDDHB-VXLYETTFSA-N	0	0	318.804	4.636	1	30		DJEFRN
CC(C)Cc1ccc([C@H](C)C(=O)N(O)C2CCCCC2)cc1	ZINC000028095521	182508979	/nfs/dbraw/zinc/50/89/79/182508979.db2.gz	SEIYYBNFKPOMGF-HNNXBMFYSA-N	0	0	303.446	4.539	1	30		DJEFRN
N#Cc1ccc2c(Cl)c(C(=O)Nc3ccccc3)sc2c1	ZINC000028475668	182525398	/nfs/dbraw/zinc/52/53/98/182525398.db2.gz	ZRTKWIRUTRLSBZ-UHFFFAOYSA-N	0	0	312.781	4.679	1	30		DJEFRN
CCCCCCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C	ZINC000028565105	182528347	/nfs/dbraw/zinc/52/83/47/182528347.db2.gz	ISXPTAOQUJYNOY-UHFFFAOYSA-N	0	0	310.393	4.697	1	30		DJEFRN
C[C@H]1CCCCC1N=Nc1nc(-c2ccc(C#N)cc2)cs1	ZINC000101220448	193809354	/nfs/dbraw/zinc/80/93/54/193809354.db2.gz	URFCVNLIHMXZAL-BMOWLENRSA-N	0	0	310.426	4.660	1	30		DJEFRN
Cc1cc(C)nc(N=NC2=C(Cc3ccccc3)CCCC2)n1	ZINC000101272980	193809833	/nfs/dbraw/zinc/80/98/33/193809833.db2.gz	MPLQACKFDQFUJO-JOKCNHQFSA-N	0	0	306.413	4.519	3	30		DJEFRN
C=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]12	ZINC000035929951	182790714	/nfs/dbraw/zinc/79/07/14/182790714.db2.gz	DOTIAKJHFPZUKI-YZIUBNRHSA-N	0	0	324.464	4.936	1	30		DJEFRN
Cc1cc2c(C#N)cc(C(=O)c3ccccc3)n2c2ccccc12	ZINC000038927255	183012658	/nfs/dbraw/zinc/01/26/58/183012658.db2.gz	HXVLJVUTXAPAIX-UHFFFAOYSA-N	0	0	310.356	4.504	1	30		DJEFRN
C[C@@H]1CCCCC1N=Nc1nc(-c2ccc(F)cc2)cs1	ZINC000040429698	183066305	/nfs/dbraw/zinc/06/63/05/183066305.db2.gz	RVFUOFXZGZMHQW-NUSFMGPTSA-N	0	0	303.406	4.927	1	30		DJEFRN
Cc1cccc(/C=C/C(=O)/C=C/C2=C(C)[C@@H](O)CCC2(C)C)c1	ZINC000040848985	183141304	/nfs/dbraw/zinc/14/13/04/183141304.db2.gz	KICCHJDAKGMJKC-AXJGROCASA-N	0	0	310.437	4.631	1	30		DJEFRN
COc1cccc(-c2csc(N=NC3CCCCCC3)n2)c1	ZINC000058592356	184123949	/nfs/dbraw/zinc/12/39/49/184123949.db2.gz	QGCTUTMAJYYLBB-UHFFFAOYSA-N	0	0	315.442	4.941	1	30		DJEFRN
Clc1cccc(C=NNc2ccnc3cc(Cl)ccc32)c1	ZINC000064622091	184301780	/nfs/dbraw/zinc/30/17/80/184301780.db2.gz	XRKYRJFKHDBTQG-JMIUGGIZSA-N	0	0	316.191	4.988	1	30		DJEFRN
C/C(=N/OCc1ccc(F)cc1Cl)c1ccc(CC#N)s1	ZINC000015987505	518457964	/nfs/dbraw/zinc/45/79/64/518457964.db2.gz	DSGUUCKFTJMEJZ-GRSHGNNSSA-N	0	0	322.792	4.547	1	30		DJEFRN
CC1=C/C(=N/NC(=S)Nc2ccc(Cl)cc2)CC(C)(C)C1	ZINC000033914560	520849276	/nfs/dbraw/zinc/84/92/76/520849276.db2.gz	GCOYIRLTQFMNSN-RGEXLXHISA-N	0	0	321.877	4.749	1	30		DJEFRN
CC(C)c1c(O)ccc2c1CC[C@@H]1[C@@](C)(C=O)CCC[C@]21C	ZINC000003978239	560192257	/nfs/dbraw/zinc/19/22/57/560192257.db2.gz	QMRLEXVAVRHWSE-MISYRCLQSA-N	0	0	300.442	4.725	1	30	in-vitro	DJEFRN
N#Cc1ccc(C2=NO[C@@H]3CCCCCC[C@@H]23)cc1C(F)(F)F	ZINC000095577358	185380799	/nfs/dbraw/zinc/38/07/99/185380799.db2.gz	NKSCWPBTNSEPOZ-UKRRQHHQSA-N	0	0	322.330	4.650	1	30		DJEFRN
N#Cc1ccc(C2=NO[C@H]3CCCCCC[C@H]23)c(C(F)(F)F)c1	ZINC000095578473	185380835	/nfs/dbraw/zinc/38/08/35/185380835.db2.gz	MZBCZNSSHQAROD-ZFWWWQNUSA-N	0	0	322.330	4.650	1	30		DJEFRN
COc1cc(/N=C/C=C/c2ccccc2)ccc1-c1cnco1	ZINC000096935289	185392680	/nfs/dbraw/zinc/39/26/80/185392680.db2.gz	BJAVBLNSIDJMPU-JPDQMXGXSA-N	0	0	304.349	4.766	1	30		DJEFRN
CCCCCCCc1ccc(Nc2cc(C)nc3ncnn32)cc1	ZINC000071294997	190954239	/nfs/dbraw/zinc/95/42/39/190954239.db2.gz	XULQQRVNGWHPJN-UHFFFAOYSA-N	0	0	323.444	4.689	1	30		DJEFRN
C=CCN(Cc1coc(-c2cccc(OC)c2)n1)c1ccccc1	ZINC000072103657	191036660	/nfs/dbraw/zinc/03/66/60/191036660.db2.gz	FNTQIZASRMCGNI-UHFFFAOYSA-N	0	0	320.392	4.543	1	30		DJEFRN
CC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(C=O)CCC[C@]21C	ZINC000003978238	181059684	/nfs/dbraw/zinc/05/96/84/181059684.db2.gz	QMRLEXVAVRHWSE-DFQSSKMNSA-N	0	0	300.442	4.725	1	30	in-vitro	DJEFRN
N#Cc1cc2ccccc2nc1-c1c[nH]c2cc(F)c(F)cc12	ZINC000073295598	191300852	/nfs/dbraw/zinc/30/08/52/191300852.db2.gz	XUSPUCODTVZCPZ-UHFFFAOYSA-N	0	0	305.287	4.533	1	30		DJEFRN
Fc1cccc(C=NNc2cc(C(F)(F)F)ccc2Cl)c1	ZINC000004921795	181172979	/nfs/dbraw/zinc/17/29/79/181172979.db2.gz	RHWKYILHWYMDTA-DNTJNYDQSA-N	0	0	316.685	4.944	1	30		DJEFRN
Fc1ccc(C=NNc2ccc(Cl)c(Cl)c2)cc1F	ZINC000004920268	181173024	/nfs/dbraw/zinc/17/30/24/181173024.db2.gz	WHLFCIVKSAOQED-CNHKJKLMSA-N	0	0	301.123	4.718	1	30		DJEFRN
C=CC[C@]1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O	ZINC000005498658	181249776	/nfs/dbraw/zinc/24/97/76/181249776.db2.gz	ZKNFDJZITOUUHS-OAQYLSRUSA-N	0	0	315.372	4.524	1	30		DJEFRN
C=CCN1C(=O)C(=NNc2ccccc2[N+](=O)[O-])c2ccccc21	ZINC000006073584	181310845	/nfs/dbraw/zinc/31/08/45/181310845.db2.gz	CTLMZTCCWILBGS-HNENSFHCSA-N	0	0	322.324	4.857	1	30		DJEFRN
CCCCC[C@@H]1/C=C\[C@H]2C=CC(=O)[C@@H]2C/C=C/CCCC(=O)O1	ZINC000195141892	201346295	/nfs/dbraw/zinc/34/62/95/201346295.db2.gz	XVEUTSYMDSLSBX-HILXLMNESA-N	0	0	316.441	4.536	1	30		DJEFRN
CC1=C2C[C@@]3(C)CC[C@H](C(C)C)[C@@H]3CC[C@H](C)[C@]2(O)CC1=O	ZINC000015248875	181993032	/nfs/dbraw/zinc/99/30/32/181993032.db2.gz	UHLQGMSCOUMZFU-UIGPTYSNSA-N	0	0	304.474	4.515	1	30		DJEFRN
CCOc1ccc(/N=C\c2ccc(OCC)c(OCC)c2)cc1	ZINC000017888813	182087786	/nfs/dbraw/zinc/08/77/86/182087786.db2.gz	VFVIXQMIMOKGGC-ZHZULCJRSA-N	0	0	313.397	4.633	1	30		DJEFRN
Cc1ccc(N(C)C[C@H]2CCC/C(=C\c3ccccc3)C2=O)cc1	ZINC000098085113	193783825	/nfs/dbraw/zinc/78/38/25/193783825.db2.gz	GTXALPOIPGBHFM-ZWUNQBBJSA-N	0	0	319.448	4.884	1	30		DJEFRN
COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1F	ZINC000036389325	182822557	/nfs/dbraw/zinc/82/25/57/182822557.db2.gz	YGWIBHDVWXFDQZ-CQSZACIVSA-N	0	0	314.331	4.504	3	30		DJEFRN
C/C1=C/CC/C(C)=C\C(=O)[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2CC1	ZINC000038603127	183003645	/nfs/dbraw/zinc/00/36/45/183003645.db2.gz	KPAMHMMBEADFDP-PTVTUDBTSA-N	0	0	302.458	4.890	1	30		DJEFRN
CCOc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1	ZINC000040379454	183058011	/nfs/dbraw/zinc/05/80/11/183058011.db2.gz	CQLBTXZQYBMHPR-UHFFFAOYSA-N	0	0	307.271	4.768	1	30		DJEFRN
CC(C)c1cc2c(ncnc2N=NC(C)c2cccs2)s1	ZINC000040898901	183147719	/nfs/dbraw/zinc/14/77/19/183147719.db2.gz	ZEUMKOIHVKNQCP-ZDLGFXPLSA-N	0	0	316.455	4.712	1	30		DJEFRN
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCCC2)cc1	ZINC000040977077	183153903	/nfs/dbraw/zinc/15/39/03/183153903.db2.gz	CKUPDBBRDMNVSW-LFYBBSHMSA-N	0	0	311.812	4.836	1	30		DJEFRN
C/C1=C\C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC[C@]2(C)O[C@H]2CC1	ZINC000049784900	183758895	/nfs/dbraw/zinc/75/88/95/183758895.db2.gz	UOOSOJLICIHJEA-CQCOECBDSA-N	0	0	302.458	4.842	1	30		DJEFRN
C[C@]12CC[C@@H]3[C@H](CCC4=C(Cl)C(=O)CC[C@]43C)[C@H]1CCC2=O	ZINC000253664168	257104487	/nfs/dbraw/zinc/10/44/87/257104487.db2.gz	MRGZILIKEDFESE-NXCNREAQSA-N	0	0	320.860	4.654	1	30		DJEFRN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]43)[C@H]1CC[C@@]21CCCO1	ZINC000253636138	581091172	/nfs/dbraw/zinc/09/11/72/581091172.db2.gz	UVAQHLGVSKJLTI-SOXBMFEASA-N	0	0	314.469	4.677	1	30		DJEFRN
C=CCN1[C@H](c2ccccc2)CC(=O)C(C)(C)[C@@H]1c1ccccc1	ZINC000095579527	185380673	/nfs/dbraw/zinc/38/06/73/185380673.db2.gz	NIGMYUZXIALJOI-FPOVZHCZSA-N	0	0	319.448	4.956	1	30		DJEFRN
COc1ccc(C(=Nc2ccccc2)Nc2ccc(O)cc2)cc1	ZINC000096914209	185391136	/nfs/dbraw/zinc/39/11/36/185391136.db2.gz	FJBSSSCDVZBEKT-UHFFFAOYSA-N	0	0	318.376	4.591	1	30		DJEFRN
C=C[C@@](C)(O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]21	ZINC000096932717	185392417	/nfs/dbraw/zinc/39/24/17/185392417.db2.gz	KARUSPOBGJZEMI-MRBRGOBGSA-N	0	0	304.474	4.681	1	30		DJEFRN
C=C[C@@](C)(O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21	ZINC000096932716	185392449	/nfs/dbraw/zinc/39/24/49/185392449.db2.gz	KARUSPOBGJZEMI-KATXQCMRSA-N	0	0	304.474	4.681	1	30		DJEFRN
CC1(C)[C@H]2C[C@@H]1C(=O)C=C2/C=C/c1ccc(-n2cccc2)cc1	ZINC000096931800	185392589	/nfs/dbraw/zinc/39/25/89/185392589.db2.gz	KRCLJCWFDSHPBS-GYOZQUQXSA-N	0	0	303.405	4.662	1	30		DJEFRN
COc1cccc(OC)c1/C=C/C(=O)c1ccc2ccccc2c1	ZINC000082154717	192361778	/nfs/dbraw/zinc/36/17/78/192361778.db2.gz	SXDOUCKPDDQBCY-OUKQBFOZSA-N	0	0	318.372	4.753	1	30		DJEFRN
O=C(/C=C/c1ccc2ccccc2c1)c1ccc(-n2ccnc2)cc1	ZINC000082156607	192363046	/nfs/dbraw/zinc/36/30/46/192363046.db2.gz	UIEJGKRNHMXGOM-WUXMJOGZSA-N	0	0	324.383	4.922	1	30		DJEFRN
FC(F)(F)c1ccc(NN=Cc2c[nH]c3ccccc23)cc1	ZINC000072132375	191044125	/nfs/dbraw/zinc/04/41/25/191044125.db2.gz	SOGCLGQZQLUWNI-UFFVCSGVSA-N	0	0	303.287	4.633	1	30		DJEFRN
N#CCCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21	ZINC000084711796	192458760	/nfs/dbraw/zinc/45/87/60/192458760.db2.gz	FBRRZHQAUQODEX-UHFFFAOYSA-N	0	0	315.376	4.782	1	30		DJEFRN
C=C1CC[C@H]2[C@@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1CCc1ccoc1	ZINC000095914511	290935427	/nfs/dbraw/zinc/93/54/27/290935427.db2.gz	GWSYJSBQYQWLDU-LCLWPZTBSA-N	0	0	314.425	4.528	1	30	biogenic,in-vitro	DJEFRN
CCCCCC[C@@H]1[C@@H](CO)C[C@@H]2CC3=C(C)C(=O)C[C@@]31C2(C)C	ZINC000085549732	290937632	/nfs/dbraw/zinc/93/76/32/290937632.db2.gz	ZMYXZEXZPSFFAN-LHUKNYEISA-N	0	0	318.501	4.907	1	30	biogenic,in-vitro	DJEFRN
C=C1CC[C@H]2[C@H]3[C@H](CC[C@]2(C)NC=O)[C@@H](C)C[C@H](C=C(C)C)[C@H]13	ZINC000003816596	181046918	/nfs/dbraw/zinc/04/69/18/181046918.db2.gz	JGPUUJQGPXIAOU-QQKCOMIHSA-N	0	0	315.501	4.722	1	30		DJEFRN
O=C(/C=C/c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCO2	ZINC000073198875	191291559	/nfs/dbraw/zinc/29/15/59/191291559.db2.gz	IDKQSHNPVGAKRX-HNQUOIGGSA-N	0	0	321.159	4.618	1	30		DJEFRN
COc1ccc2[nH]cc(-c3nc4ccc(C)cc4cc3C#N)c2c1	ZINC000073294880	191301423	/nfs/dbraw/zinc/30/14/23/191301423.db2.gz	WLDXCGJIOYLUHH-UHFFFAOYSA-N	0	0	313.360	4.572	1	30		DJEFRN
Fc1ccc(C=NNc2cc(C(F)(F)F)ccc2Cl)cc1	ZINC000006047087	181308075	/nfs/dbraw/zinc/30/80/75/181308075.db2.gz	GDIFFAREJVHMFA-DNTJNYDQSA-N	0	0	316.685	4.944	1	30		DJEFRN
C=C[C@@]1(C)CC[C@H]2[C@@](O)(CC[C@H]3C(C)(C)C(=O)CC[C@@]32C)C1	ZINC000014485542	181955600	/nfs/dbraw/zinc/95/56/00/181955600.db2.gz	QFWORCWEUCFUNT-SBCNTATESA-N	0	0	304.474	4.515	1	30		DJEFRN
C/C1=C/C[C@@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC[C@]2(C)O[C@H]2CC1	ZINC000015159571	181991213	/nfs/dbraw/zinc/99/12/13/181991213.db2.gz	UOOSOJLICIHJEA-DBXYJQKGSA-N	0	0	302.458	4.842	1	30		DJEFRN
CC(C)C1=C(Sc2ccccc2)c2ccccc2C(=O)C1=O	ZINC000036176187	182807881	/nfs/dbraw/zinc/80/78/81/182807881.db2.gz	VHVWQYNOEGPBOE-UHFFFAOYSA-N	0	0	308.402	4.611	1	30	in-vivo	DJEFRN
CC(N=NC(=S)Nc1cccc(Cl)c1)c1cccs1	ZINC000040564065	183102990	/nfs/dbraw/zinc/10/29/90/183102990.db2.gz	WDQHXFOLXYKTSX-SXGWCWSVSA-N	0	0	309.847	4.523	1	30		DJEFRN
O=C1/C(=C/c2ccccc2)CCC/C1=C\c1cccc([N+](=O)[O-])c1	ZINC000040955220	183151240	/nfs/dbraw/zinc/15/12/40/183151240.db2.gz	KFZWUJFEHYWQLG-PWDIZTEBSA-N	0	0	319.360	4.815	1	30		DJEFRN
CC(=O)C1=C(C)Nc2ccccc2S[C@@H]1c1ccc(F)cc1	ZINC000043121002	183338879	/nfs/dbraw/zinc/33/88/79/183338879.db2.gz	ONTQOIVBWUSNCK-GOSISDBHSA-N	0	0	313.397	4.948	1	30		DJEFRN
C=C1C(=O)C(=C)C(C)C(=O)C1=C(CCCCCC)c1cccnc1	ZINC000043300302	183352689	/nfs/dbraw/zinc/35/26/89/183352689.db2.gz	JZIIVQLOHITIQA-WOJGMQOQSA-N	0	0	323.436	4.850	1	30		DJEFRN
C=C[C@@](C)(O)[C@H]1C[C@@H]2[C@@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)O1	ZINC000045338898	183498665	/nfs/dbraw/zinc/49/86/65/183498665.db2.gz	OOLRCVXXZSHYDM-IVPKFJTLSA-N	0	0	306.490	4.714	1	30		DJEFRN
COc1cccc(-c2csc(N=NC3CCC[C@@H](C)C3)n2)c1	ZINC000058575970	184123068	/nfs/dbraw/zinc/12/30/68/184123068.db2.gz	QMAVUCVBJGVUIX-WOVJWYHUSA-N	0	0	315.442	4.797	1	30		DJEFRN
Fc1ccc(-c2csc(N=NC3CCCCC3)n2)c(F)c1	ZINC000064415670	184296347	/nfs/dbraw/zinc/29/63/47/184296347.db2.gz	HZOQZBDSPKHUAC-UHFFFAOYSA-N	0	0	307.369	4.820	1	30		DJEFRN
CC(C)c1cc2c(c(O)c1O)C1=CC(=O)CC(C)(C)[C@@]1(C)C=C2	ZINC000014683924	560224335	/nfs/dbraw/zinc/22/43/35/560224335.db2.gz	BTLSNWAITRCXPG-FQEVSTJZSA-N	0	0	312.409	4.637	1	30	biogenic,in-vitro	DJEFRN
CCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CO	ZINC000049867253	571764722	/nfs/dbraw/zinc/76/47/22/571764722.db2.gz	BADVLZPPYIABDS-RBUKOAKNSA-N	0	0	316.526	4.572	1	30	endogenous,in-man	DJEFRN
Cc1ccc2nc(-c3ccc(C#N)cc3)c(Cc3ccccc3)n2c1	ZINC000095599307	185382382	/nfs/dbraw/zinc/38/23/82/185382382.db2.gz	SGFUPXJVFRZZCS-UHFFFAOYSA-N	0	0	323.399	4.772	3	30		DJEFRN
CCO/N=C/COc1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000103288180	185444581	/nfs/dbraw/zinc/44/45/81/185444581.db2.gz	WOIXKKFSAFGYOT-WOJGMQOQSA-N	0	0	305.761	4.533	1	30		DJEFRN
COc1ccccc1C(=O)/C=C/c1cccc(C(F)(F)F)c1	ZINC000072108918	191037950	/nfs/dbraw/zinc/03/79/50/191037950.db2.gz	PGGXQGGMPTUUER-MDZDMXLPSA-N	0	0	306.283	4.610	1	30		DJEFRN
C=CC(C)(C)c1cc2cc(-c3ccc(O)cc3OC)oc2cc1O	ZINC000013380183	290935881	/nfs/dbraw/zinc/93/58/81/290935881.db2.gz	XPOHPQRMFCBMHO-UHFFFAOYSA-N	0	0	324.376	4.983	1	30	biogenic,in-vitro	DJEFRN
CC1(C)CCc2nc(SCc3ccccc3)c(C#N)cc2C1	ZINC000000385884	180773829	/nfs/dbraw/zinc/77/38/29/180773829.db2.gz	SEFWOOOGFLQWMC-UHFFFAOYSA-N	0	0	308.450	4.760	3	30		DJEFRN
Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1	ZINC000073223002	191295038	/nfs/dbraw/zinc/29/50/38/191295038.db2.gz	ADPDINVHVCYFSE-UHFFFAOYSA-N	0	0	311.388	4.564	1	30		DJEFRN
C=C(CO)[C@H]1CC/C(C)=C\CC/C(C)=C/C/C=C(/C)[C@H](O)C1	ZINC000005831563	181287433	/nfs/dbraw/zinc/28/74/33/181287433.db2.gz	LVXDRCSHBHXOGT-KITXSACNSA-N	0	0	304.474	4.705	1	30		DJEFRN
O=[N+]([O-])c1cc(/C=N/C23CC4CC(CC(C4)C2)C3)ccc1Cl	ZINC000018102727	182093442	/nfs/dbraw/zinc/09/34/42/182093442.db2.gz	HGIJWSFUOLYHDT-VXLYETTFSA-N	0	0	318.804	4.636	1	30		DJEFRN
C=C[C@H](/C=C/c1ccc(F)cc1F)c1ccc(OC)cc1OC	ZINC000028567350	182528913	/nfs/dbraw/zinc/52/89/13/182528913.db2.gz	AXWZWNGDWJLCGA-URWSZGRFSA-N	0	0	316.347	4.965	1	30		DJEFRN
COCc1ccccc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1	ZINC000036389324	182822203	/nfs/dbraw/zinc/82/22/03/182822203.db2.gz	KDSIYLXSKZZXMK-MRXNPFEDSA-N	0	0	310.368	4.502	3	30		DJEFRN
C=C[C@@]1(C)CC[C@H](C2=CC[C@@H](O)C(C)(C)OC2)C[C@@H]1C(=C)C	ZINC000039130072	183014053	/nfs/dbraw/zinc/01/40/53/183014053.db2.gz	PUTSVFNWEZYJDF-MMTROXRISA-N	0	0	304.474	4.657	1	30		DJEFRN
CC(=O)C1=C(C)Nc2ccccc2S[C@@H]1c1ccc(O)cc1	ZINC000043122372	183339415	/nfs/dbraw/zinc/33/94/15/183339415.db2.gz	VAZXJCOFWVGUSB-GOSISDBHSA-N	0	0	311.406	4.514	1	30		DJEFRN
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=CC(=O)C=CC1=O	ZINC000043273663	183349744	/nfs/dbraw/zinc/34/97/44/183349744.db2.gz	YXWACNOEJIDFIN-FBBABVLZSA-N	0	0	312.453	4.810	1	30		DJEFRN
C=C1C(=O)C(=C)C(C)C(=O)C1=C(CCCCCC)c1cccnc1	ZINC000043860723	183388007	/nfs/dbraw/zinc/38/80/07/183388007.db2.gz	JZIIVQLOHITIQA-WQRHYEAKSA-N	0	0	323.436	4.850	1	30		DJEFRN
N#Cc1ccc(-c2csc(N=NC3CCCCCC3)n2)cc1	ZINC000064491776	184298611	/nfs/dbraw/zinc/29/86/11/184298611.db2.gz	NTOUFSOFCXQMKV-UHFFFAOYSA-N	0	0	310.426	4.804	1	30		DJEFRN
FC(F)(F)c1cccc2c(NN=Cc3ccccc3)ccnc21	ZINC000064622106	184301643	/nfs/dbraw/zinc/30/16/43/184301643.db2.gz	SGTYJDCVPXUVRH-JJFYIABZSA-N	0	0	315.298	4.700	1	30		DJEFRN
C=C[C@]1(C)CC[C@]23[C@@H](O)O[C@]4(CC[C@@H]2C1)[C@H]3CCCC4(C)C	ZINC000095911318	560058293	/nfs/dbraw/zinc/05/82/93/560058293.db2.gz	KMMOJMQDSAPQSS-JSQCUCEHSA-N	0	0	304.474	4.673	1	30	biogenic,in-vitro	DJEFRN
CC1=C2C[C@H]3C[C@H](CO)[C@@H](C)[C@]2(CC1=O)[C@@]3(C)C1CCCCC1	ZINC000085549712	560071896	/nfs/dbraw/zinc/07/18/96/560071896.db2.gz	HZMIMSRVQGMDPS-XJLXEZPNSA-N	0	0	316.485	4.517	1	30	biogenic,in-vitro	DJEFRN
CC(C)C1=C[C@]2(CC1=O)C(=O)CC[C@@H]1C(C)(C)CCC[C@@]12C	ZINC000014616039	560223203	/nfs/dbraw/zinc/22/32/03/560223203.db2.gz	SXAMVLLELNWDFC-UXPWSPDFSA-N	0	0	302.458	4.724	1	30	biogenic,in-vitro	DJEFRN
CCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CO	ZINC000049867248	571764707	/nfs/dbraw/zinc/76/47/07/571764707.db2.gz	BADVLZPPYIABDS-OALUTQOASA-N	0	0	316.526	4.572	1	30	endogenous,in-man	DJEFRN
N#Cc1cc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)co1	ZINC000013488909	581100531	/nfs/dbraw/zinc/10/05/31/581100531.db2.gz	XIWRBCXODVFCAE-UHFFFAOYSA-N	0	0	308.406	4.773	1	30		DJEFRN
N#Cc1ccc(C2=NO[C@@H]3CCCCCC[C@@H]23)c(C(F)(F)F)c1	ZINC000095578476	185380832	/nfs/dbraw/zinc/38/08/32/185380832.db2.gz	MZBCZNSSHQAROD-UKRRQHHQSA-N	0	0	322.330	4.650	1	30		DJEFRN
N#Cc1ccc(C2=NO[C@@H]3CCCCCC[C@H]23)cc1C(F)(F)F	ZINC000095577356	185380861	/nfs/dbraw/zinc/38/08/61/185380861.db2.gz	NKSCWPBTNSEPOZ-DZGCQCFKSA-N	0	0	322.330	4.650	1	30		DJEFRN
C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@]12C	ZINC000064750265	190703929	/nfs/dbraw/zinc/70/39/29/190703929.db2.gz	CPALWAGKTOUOPJ-KFMOPURYSA-N	0	0	316.485	4.515	1	30		DJEFRN
C=CC(=C)CC[C@]1(O)[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C	ZINC000095912692	290935429	/nfs/dbraw/zinc/93/54/29/290935429.db2.gz	KPHHTZOGNJKILG-VBSBHUPXSA-N	0	0	306.490	4.617	1	30	biogenic,in-vitro	DJEFRN
C#CCCCCC#C[C@H]1CCC[C@H]1C1=CC(=O)c2ccccc21	ZINC000001631802	180881718	/nfs/dbraw/zinc/88/17/18/180881718.db2.gz	WTQJHBGXIKXKEU-ZWKOTPCHSA-N	0	0	302.417	4.880	1	30		DJEFRN
O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2	ZINC000073197031	191291289	/nfs/dbraw/zinc/29/12/89/191291289.db2.gz	SIVJSEABURNUQD-AATRIKPKSA-N	0	0	321.159	4.618	1	30		DJEFRN
CC(C)=NOCc1ccc(-c2cc(-c3ccccc3)no2)cc1	ZINC000003965625	181059898	/nfs/dbraw/zinc/05/98/98/181059898.db2.gz	AZYKTWVZDSATIF-UHFFFAOYSA-N	0	0	306.365	4.921	1	30		DJEFRN
C[C@@]1(c2ccc(C#N)cc2)Nc2ccc(Cl)cc2[C@H]2OCC[C@@H]21	ZINC000004726109	181143184	/nfs/dbraw/zinc/14/31/84/181143184.db2.gz	BCQBKFAFNVIXKK-UHOSZYNNSA-N	0	0	324.811	4.630	2	30		DJEFRN
Fc1ccc(NN=Cc2ccc(Cl)cc2Cl)c(F)c1	ZINC000004923652	181174001	/nfs/dbraw/zinc/17/40/01/181174001.db2.gz	RMJXSTLOHHPAQE-CNHKJKLMSA-N	0	0	301.123	4.718	1	30		DJEFRN
C=C[C@@]1(CO)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)O1	ZINC000005496656	181249867	/nfs/dbraw/zinc/24/98/67/181249867.db2.gz	CMXOSVFYCJCFHE-PPLKHSGQSA-N	0	0	306.490	4.715	1	30		DJEFRN
C=C(C)[C@H]1CC(=O)[C@@]2(C)C[C@H]3O[C@]3(C)CC/C=C(/C)CC[C@H]12	ZINC000005566220	181258033	/nfs/dbraw/zinc/25/80/33/181258033.db2.gz	GUSAEAVUMKCIQK-GFLWRXIMSA-N	0	0	302.458	4.842	1	30		DJEFRN
CC(C)=C1C(=O)C[C@]2(C)C[C@H]3C(=C(C)CC[C@@H]12)CC[C@@]3(C)O	ZINC000005831539	181287521	/nfs/dbraw/zinc/28/75/21/181287521.db2.gz	HXRQTDGNKLZURY-CPLUKWAASA-N	0	0	302.458	4.580	1	30		DJEFRN
CC(=NN=c1[nH]c2ccccc2s1)c1ccc2ccccc2n1	ZINC000005831290	181287705	/nfs/dbraw/zinc/28/77/05/181287705.db2.gz	YNGWHJOBGXTPJZ-CIAFOILYSA-N	0	0	318.405	4.681	1	30		DJEFRN
C=C1CC[C@](C)(O)[C@@]2(C)CC[C@H]3C(=C(C)C)C(=O)C[C@]3(C)C[C@H]12	ZINC000005837006	181288638	/nfs/dbraw/zinc/28/86/38/181288638.db2.gz	UNTHALTVCWHNFV-LPKWFMKBSA-N	0	0	316.485	4.826	1	30		DJEFRN
COc1ccc(OC)c(C(=O)/C=C/c2ccc3ccccc3c2)c1	ZINC000006341445	181332225	/nfs/dbraw/zinc/33/22/25/181332225.db2.gz	QKWBRSNEHBMVCF-DHZHZOJOSA-N	0	0	318.372	4.753	1	30		DJEFRN
CCCCOc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N	ZINC000033855465	182724525	/nfs/dbraw/zinc/72/45/25/182724525.db2.gz	YWMXKSRKXHVTLC-UHFFFAOYSA-N	0	0	303.576	4.569	1	30		DJEFRN
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)C=C(c1ccccc1)N2	ZINC000101351172	193811564	/nfs/dbraw/zinc/81/15/64/193811564.db2.gz	QHBGRMYEZCNCMZ-QGZVFWFLSA-N	0	0	319.379	4.561	1	30		DJEFRN
COc1cc(F)cc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1	ZINC000036389328	182822318	/nfs/dbraw/zinc/82/23/18/182822318.db2.gz	MKCGTZZYHVKURD-CYBMUJFWSA-N	0	0	314.331	4.504	3	30		DJEFRN
CC[C@@H](C#Cc1cccc(C)n1)Sc1cccc(Cl)c1	ZINC000038147826	182994004	/nfs/dbraw/zinc/99/40/04/182994004.db2.gz	XABPGPSOWAGWFX-INIZCTEOSA-N	0	0	301.842	4.966	1	30		DJEFRN
CC(C)Sc1sc(CO)c(-c2ccc(Cl)cc2)c1C#N	ZINC000045255147	183491617	/nfs/dbraw/zinc/49/16/17/183491617.db2.gz	OTAOWQNLQDVLMO-UHFFFAOYSA-N	0	0	323.870	4.933	1	30		DJEFRN
CCc1ccccc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1	ZINC000061948795	184198515	/nfs/dbraw/zinc/19/85/15/184198515.db2.gz	FZVMVTZHPDEADY-QGZVFWFLSA-N	0	0	306.405	4.788	3	30		DJEFRN
N#Cc1ccc2[nH]c(-c3ccc(-c4ccccc4F)cc3)nc2c1	ZINC000064511950	184298592	/nfs/dbraw/zinc/29/85/92/184298592.db2.gz	DYBZWZFBKLZNTG-UHFFFAOYSA-N	0	0	313.335	4.908	1	30		DJEFRN
CC[C@@H](O)CCCCC/C=C\CCCCCCCC(=O)NO	ZINC000064539738	184298957	/nfs/dbraw/zinc/29/89/57/184298957.db2.gz	UTMMQDZFCPILNI-MAVJXHJTSA-N	0	0	313.482	4.500	1	30		DJEFRN
C=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1CCCCCC	ZINC000138046729	196581713	/nfs/dbraw/zinc/58/17/13/196581713.db2.gz	AUMMQAZJQWJUBN-AEFFLSMTSA-N	0	0	302.414	4.611	1	30		DJEFRN
C/C=C1\C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000261506685	581091901	/nfs/dbraw/zinc/09/19/01/581091901.db2.gz	WDXRGPWQVHZTQJ-ZLUUSCCPSA-N	0	0	312.453	4.644	1	30	aggregator	DJEFRN
CCCC[C@@]12Cc3cc(O)ccc3C1=C(c1ccco1)C(=O)CC2	ZINC000034633769	581094717	/nfs/dbraw/zinc/09/47/17/581094717.db2.gz	ZUMQFABIHNHCCM-OAQYLSRUSA-N	0	0	322.404	4.992	1	30		DJEFRN
CC(C)=CCOc1ccccc1/C=C1\Oc2ccccc2C1=O	ZINC000095579852	185381182	/nfs/dbraw/zinc/38/11/82/185381182.db2.gz	IGKXLSSHHPLUKY-UYRXBGFRSA-N	0	0	306.361	4.648	1	30		DJEFRN
COc1cc2nc(-c3ccc(C)cc3)nc(N=[N+]=[N-])c2cc1OC	ZINC000082158063	185174045	/nfs/dbraw/zinc/17/40/45/185174045.db2.gz	QOFQXBHUJSPLEJ-UHFFFAOYSA-N	0	0	321.340	4.564	1	30		DJEFRN
O/N=C(/Nc1ccc(F)cc1)c1ccccc1-c1ccccc1	ZINC000072182635	191072730	/nfs/dbraw/zinc/07/27/30/191072730.db2.gz	POPNISUCQUYUDA-UHFFFAOYSA-N	0	0	306.340	4.741	1	30		DJEFRN
C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@H]2OC	ZINC000085546508	290935420	/nfs/dbraw/zinc/93/54/20/290935420.db2.gz	LHAUUSNCPOYKMQ-ITEKTMBMSA-N	0	0	324.464	4.586	1	30	biogenic,in-vitro	DJEFRN
C=C[C@@]1(C)CC[C@@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]2(C)O1	ZINC000038881654	290936046	/nfs/dbraw/zinc/93/60/46/290936046.db2.gz	JJZSRKRSWWPWCJ-NUBKVZTMSA-N	0	0	306.490	4.714	1	30	biogenic,in-vitro	DJEFRN
COc1ccc2c(c1)[nH]cc2-c1nc2ccc(C)cc2cc1C#N	ZINC000073294883	191301251	/nfs/dbraw/zinc/30/12/51/191301251.db2.gz	AMCLAVIYVMLPKW-UHFFFAOYSA-N	0	0	313.360	4.572	1	30		DJEFRN
O=C(/C(=C\c1ccccc1)c1ccccc1)c1ccc(O)cc1	ZINC000004963789	181180613	/nfs/dbraw/zinc/18/06/13/181180613.db2.gz	SNBSWPKLMLOCNI-HKWRFOASSA-N	0	0	300.357	4.816	1	30		DJEFRN
CC(C)=C1C(=O)C[C@]2(C)C[C@@H]3C(C)=CC[C@](C)(O)[C@@]3(C)CC[C@@H]12	ZINC000005837013	181288413	/nfs/dbraw/zinc/28/84/13/181288413.db2.gz	DKDSPYJCWVOPKW-LPKWFMKBSA-N	0	0	316.485	4.826	1	30		DJEFRN
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2	ZINC000006341006	181332356	/nfs/dbraw/zinc/33/23/56/181332356.db2.gz	GNIQFIOQLFKKCU-GORDUTHDSA-N	0	0	321.159	4.618	1	30		DJEFRN
CC[C@H](c1ccccc1)C1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O	ZINC000006424528	181339663	/nfs/dbraw/zinc/33/96/63/181339663.db2.gz	FQRSFLXHOQMVBD-IXDOHACOSA-N	0	0	314.425	4.888	1	30		DJEFRN
C/C1=C\C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@@H]2CC/C(C)=C/CC1	ZINC000195303223	201374744	/nfs/dbraw/zinc/37/47/44/201374744.db2.gz	NPSBLVCLWPSNIZ-SAVWJPAQSA-N	0	0	304.474	4.944	1	30		DJEFRN
CC(N=NC(=S)Nc1ccc(Cl)cc1)c1cccs1	ZINC000040556693	183102312	/nfs/dbraw/zinc/10/23/12/183102312.db2.gz	SHAJFZCNYSEOBM-SXGWCWSVSA-N	0	0	309.847	4.523	1	30		DJEFRN
C(#CN1CCCCC1)CN1c2ccccc2Sc2ccccc21	ZINC000040892611	183146343	/nfs/dbraw/zinc/14/63/43/183146343.db2.gz	ZVDGUUIIIXZHJX-UHFFFAOYSA-N	0	0	320.461	4.736	1	30		DJEFRN
CCCCCC1=CC(=O)C2=C(OC(C)(C)c3ccc(C)cc32)C1=O	ZINC000043365988	183357443	/nfs/dbraw/zinc/35/74/43/183357443.db2.gz	UFDYTRQMIXJHTH-UHFFFAOYSA-N	0	0	324.420	4.630	1	30		DJEFRN
C=C[C@]1(C)CCC2=C(C1=O)[C@@H](O)C[C@@]1(C)C(C)(C)CCC[C@]21C	ZINC000095912212	560057420	/nfs/dbraw/zinc/05/74/20/560057420.db2.gz	LGEOTXGZJYVZKN-NOOVBMIQSA-N	0	0	316.485	4.826	1	30	biogenic,in-vitro	DJEFRN
CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CO	ZINC000049867251	571764975	/nfs/dbraw/zinc/76/49/75/571764975.db2.gz	BADVLZPPYIABDS-MOPGFXCFSA-N	0	0	316.526	4.572	1	30	endogenous,in-man	DJEFRN
O=C(CCCCCCS)Nc1nc(-c2ccccc2)cs1	ZINC000013609382	581101887	/nfs/dbraw/zinc/10/18/87/581101887.db2.gz	LUXAHBUKMVESIS-UHFFFAOYSA-N	0	0	320.483	4.629	1	30	in-vivo	DJEFRN
CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)/C(=N/O)CC[C@]21C	ZINC000095574807	185380528	/nfs/dbraw/zinc/38/05/28/185380528.db2.gz	VYTNPAWHBUMWOS-DLLCAHTBSA-N	0	0	315.457	4.986	1	30		DJEFRN
N#Cc1ccc(C2=NO[C@H]3CCCCCC[C@H]23)cc1C(F)(F)F	ZINC000095577355	185380690	/nfs/dbraw/zinc/38/06/90/185380690.db2.gz	NKSCWPBTNSEPOZ-ZFWWWQNUSA-N	0	0	322.330	4.650	1	30		DJEFRN
COc1cccc(/C(=N/c2ccccc2)Nc2ccccc2)c1	ZINC000096915007	185391130	/nfs/dbraw/zinc/39/11/30/185391130.db2.gz	XLFNUJUKNHEFSS-UHFFFAOYSA-N	0	0	302.377	4.886	1	30		DJEFRN
C=C[C@](C)(O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21	ZINC000096932718	185392465	/nfs/dbraw/zinc/39/24/65/185392465.db2.gz	KARUSPOBGJZEMI-GIOXJEDJSA-N	0	0	304.474	4.681	1	30		DJEFRN
C=C1C(=O)O[C@@H](c2ccc3ccccc3c2)[C@H]1c1ccccc1	ZINC000064513745	190702882	/nfs/dbraw/zinc/70/28/82/190702882.db2.gz	INAROXRSCNAHQK-UXHICEINSA-N	0	0	300.357	4.778	1	30		DJEFRN
Cn1ccc2cc(/C=C/C(=O)c3cn(C)c4ccccc34)ccc21	ZINC000072124289	191042215	/nfs/dbraw/zinc/04/22/15/191042215.db2.gz	FSSDHVCZPYWYEQ-CSKARUKUSA-N	0	0	314.388	4.566	1	30		DJEFRN
CCCCCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1	ZINC000072181570	191071998	/nfs/dbraw/zinc/07/19/98/191071998.db2.gz	GSWXQVFUHCAPCN-UHFFFAOYSA-N	0	0	324.472	4.881	1	30		DJEFRN
C=CC(=C)CC(=O)[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@@]21C	ZINC000095910793	290935422	/nfs/dbraw/zinc/93/54/22/290935422.db2.gz	QWHKAVBMXBNCMY-HQRMLTQVSA-N	0	0	300.442	4.666	1	30	biogenic,in-vitro	DJEFRN
C=CC(C)(C)c1cc2cc(CC=C(C)C)c(OC)cc2oc1=O	ZINC000015263542	290935870	/nfs/dbraw/zinc/93/58/70/290935870.db2.gz	ITCYTGAJOJILCW-UHFFFAOYSA-N	0	0	312.409	4.774	1	30	biogenic,in-vitro	DJEFRN
C=CCCCCCCCCCCC/C=C/[C@@H](O)COC(C)=O	ZINC000004175574	181081656	/nfs/dbraw/zinc/08/16/56/181081656.db2.gz	OYZLUMCALBWJQC-CLHDZIPGSA-N	0	0	310.478	4.944	1	30	in-vitro	DJEFRN
O=C1/C(=C/C=C/c2ccccc2)CC[C@@H]1CNc1ccccc1	ZINC000005581863	181260303	/nfs/dbraw/zinc/26/03/03/181260303.db2.gz	WYQQSIAWIAZYRI-AIHLXWTISA-N	0	0	303.405	4.717	1	30		DJEFRN
CCCC(N[C@@H](C)CC)=C1C(=O)CC(c2ccccc2)CC1=O	ZINC000005695755	181273489	/nfs/dbraw/zinc/27/34/89/181273489.db2.gz	APLYQFNHZBZDJY-KJXYIVCCSA-N	0	0	313.441	4.985	1	30		DJEFRN
C=C[C@H](c1ccccc1)C1C(=O)CC2(CCCCCC2)OC1=O	ZINC000005853162	181289943	/nfs/dbraw/zinc/28/99/43/181289943.db2.gz	LXYHSKMQADUXJP-MRXNPFEDSA-N	0	0	312.409	4.808	1	30		DJEFRN
O=C(c1ccc(-c2ccccc2)cc1)[C@H]1O[C@@H]1c1ccccc1	ZINC000006116715	181313688	/nfs/dbraw/zinc/31/36/88/181313688.db2.gz	YCFFVRPHPWIPTD-NHCUHLMSSA-N	0	0	300.357	4.676	1	30		DJEFRN
C[C@@H](NC(=S)Nc1ccccn1)c1cccc2ccccc21	ZINC000013477181	181854773	/nfs/dbraw/zinc/85/47/73/181854773.db2.gz	FUDRPEQTTNPICJ-CYBMUJFWSA-N	0	0	307.422	4.694	1	30		DJEFRN
CCCCC[C@@H]1/C=C/[C@H]2C=CC(=O)[C@@H]2C/C=C/CCCC(=O)O1	ZINC000014500848	181956031	/nfs/dbraw/zinc/95/60/31/181956031.db2.gz	XVEUTSYMDSLSBX-GAAZVQLTSA-N	0	0	316.441	4.536	1	30		DJEFRN
C[C@H]1C(=NO)[C@H](C)[C@@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1	ZINC000017221452	182080477	/nfs/dbraw/zinc/08/04/77/182080477.db2.gz	OKZJJNGCIWTGDK-KODHJQJWSA-N	0	0	323.396	4.568	1	30		DJEFRN
CN(C[C@@H]1CCC/C(=C\c2ccccc2)C1=O)c1ccccc1	ZINC000098085110	193783521	/nfs/dbraw/zinc/78/35/21/193783521.db2.gz	COUJMUBPPKBRFQ-DGDHUYAWSA-N	0	0	305.421	4.576	1	30		DJEFRN
O=C(/C=C\N(O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1	ZINC000100642390	193802656	/nfs/dbraw/zinc/80/26/56/193802656.db2.gz	XEAHNJDZFGRSPM-HJWRWDBZSA-N	0	0	322.191	4.581	1	30		DJEFRN
C[C@@H]1CCCCC1N=Nc1nc(-c2ccc(C#N)cc2)cs1	ZINC000040380247	183058400	/nfs/dbraw/zinc/05/84/00/183058400.db2.gz	URFCVNLIHMXZAL-FTRNENOISA-N	0	0	310.426	4.660	1	30		DJEFRN
Cn1c2ccccc2nc1-c1ccc(C#Cc2ccccc2)cc1	ZINC000040862198	183143951	/nfs/dbraw/zinc/14/39/51/183143951.db2.gz	YEVZVTXPSBYHEA-UHFFFAOYSA-N	0	0	308.384	4.640	1	30		DJEFRN
Cc1ccc(C2=C[C@H](c3ccccc3)C3=C(CCCC3=O)N2)cc1	ZINC000102076626	193861624	/nfs/dbraw/zinc/86/16/24/193861624.db2.gz	QSCRKRBVAJLVEY-GOSISDBHSA-N	0	0	315.416	4.730	1	30		DJEFRN
CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=CC(=O)C=CC1=O	ZINC000043273661	183349613	/nfs/dbraw/zinc/34/96/13/183349613.db2.gz	YXWACNOEJIDFIN-HFSMHLIXSA-N	0	0	312.453	4.810	1	30		DJEFRN
COc1cccc(-c2csc(N=NC3CCC(C)CC3)n2)c1	ZINC000058568683	184122415	/nfs/dbraw/zinc/12/24/15/184122415.db2.gz	RJEHXDQCZWJYOX-UHFFFAOYSA-N	0	0	315.442	4.797	1	30		DJEFRN
C[C@@H]1CCCC(N=Nc2nc(-c3ccc(C#N)cc3)cs2)C1	ZINC000064564537	184300489	/nfs/dbraw/zinc/30/04/89/184300489.db2.gz	PHRXHZRDJNSXDF-FWORZXNSSA-N	0	0	310.426	4.660	1	30		DJEFRN
CC(C)=C1C(=O)C(=O)C2C(CC[C@H]3C(C)(C)CCC[C@@]23C)C1=O	ZINC000105194668	257121169	/nfs/dbraw/zinc/12/11/69/257121169.db2.gz	KZAPVZIQILABNM-RNODOKPDSA-N	0	0	316.441	4.529	1	30		DJEFRN
Cc1cccc(NC(=S)N=NC[C@@H](C)c2ccccc2)c1C	ZINC000013684545	524529481	/nfs/dbraw/zinc/52/94/81/524529481.db2.gz	FOSILCCZOQUSSZ-ONDHQXCVSA-N	0	0	311.454	4.791	3	30		DJEFRN
CC(C)C1=CC(=O)C2=C(CC[C@@H]3C(C)(C)CCC[C@]23C)C1=O	ZINC000085558063	560071803	/nfs/dbraw/zinc/07/18/03/560071803.db2.gz	MGLVTTCGMPKDDR-UZLBHIALSA-N	0	0	300.442	4.644	1	30	biogenic,in-vitro	DJEFRN
C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21	ZINC000013401132	560216405	/nfs/dbraw/zinc/21/64/05/560216405.db2.gz	KARUSPOBGJZEMI-CKMGUBGDSA-N	0	0	304.474	4.681	1	30	biogenic,in-vitro	DJEFRN
CCOc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1	ZINC000096908670	185390906	/nfs/dbraw/zinc/39/09/06/185390906.db2.gz	WPFIWSYJGIBFKP-UHFFFAOYSA-N	0	0	320.392	4.607	1	30		DJEFRN
COc1cc(C)c(Cl)c(C)c1C(=O)/C=C/c1cccc(O)c1	ZINC000096927832	185392067	/nfs/dbraw/zinc/39/20/67/185392067.db2.gz	KQKIPXBWQCNODP-BQYQJAHWSA-N	0	0	316.784	4.567	1	30		DJEFRN
C=C1CC[C@H]2C(=C)CC[C@H]3/C(=C/c4ccccc4)C(=O)O[C@@H]3[C@@H]12	ZINC000096939123	185392996	/nfs/dbraw/zinc/39/29/96/185392996.db2.gz	JXJMRZSVTIURAN-OMYJPKCNSA-N	0	0	306.405	4.544	1	30		DJEFRN
N#Cc1ccc2c(c1)Oc1ccccc1N2C(=O)c1ccccc1	ZINC000072109653	191037971	/nfs/dbraw/zinc/03/79/71/191037971.db2.gz	GSJWQMDKNJDNKS-UHFFFAOYSA-N	0	0	312.328	4.642	1	30		DJEFRN
C=C1CC/C=C(/C)C/C=C2/[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O	ZINC000140045400	186025577	/nfs/dbraw/zinc/02/55/77/186025577.db2.gz	AOGLMAUPEFEKHF-XMEHTISYSA-N	0	0	300.442	4.810	1	30		DJEFRN
N#Cc1cccc(-c2nc3ccccn3c2NC2CCCCC2)c1	ZINC000072179419	191071793	/nfs/dbraw/zinc/07/17/93/191071793.db2.gz	WQJSGAWMUFQMQA-UHFFFAOYSA-N	0	0	316.408	4.618	1	30		DJEFRN
Cc1[nH]c2c(cccc2Br)c1[C@H]1[C@@H](CC#N)C1(C)C	ZINC000004811988	181155062	/nfs/dbraw/zinc/15/50/62/181155062.db2.gz	XBXMATSTHLYKNO-BXUZGUMPSA-N	0	0	317.230	4.892	3	30		DJEFRN
Cc1cccc(NC(=S)N=NC2CCCCc3ccccc32)c1	ZINC000005693432	181273638	/nfs/dbraw/zinc/27/36/38/181273638.db2.gz	JIODEUBRLZTWKM-UZYVYHOESA-N	0	0	323.465	4.823	3	30		DJEFRN
Cc1ccsc1CN=Nc1nc(Cl)c(Cl)cc1Cl	ZINC000006320249	181330011	/nfs/dbraw/zinc/33/00/11/181330011.db2.gz	ATZUXYPQKXMKII-PJQLUOCWSA-N	0	0	320.632	4.858	3	30		DJEFRN
C[Si](C)(C)C#Cc1cc(-c2nc3ccccc3s2)ccc1N	ZINC000194923797	201311663	/nfs/dbraw/zinc/31/16/63/201311663.db2.gz	HEWYAYJAQIXRPZ-UHFFFAOYSA-N	0	0	322.509	4.774	1	30		DJEFRN
CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(C#N)cc1-3	ZINC000013490453	181855405	/nfs/dbraw/zinc/85/54/05/181855405.db2.gz	OZGJGGGYYPKMDN-UHFFFAOYSA-N	0	0	320.367	4.864	1	30		DJEFRN
Cc1cccc(-c2oc3ccccc3c2C#CCCCCO)c1	ZINC000015934059	182025016	/nfs/dbraw/zinc/02/50/16/182025016.db2.gz	DDWVAUPWJALSHS-UHFFFAOYSA-N	0	0	304.389	4.922	3	30		DJEFRN
CC(C)Nc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N	ZINC000020458572	182220110	/nfs/dbraw/zinc/22/01/10/182220110.db2.gz	FCPHWTCSBJXRAJ-UHFFFAOYSA-N	0	0	311.332	4.521	1	30		DJEFRN
C=C1C(=O)c2ccccc2O[C@]1(c1cccs1)c1ccccc1	ZINC000026015379	182428363	/nfs/dbraw/zinc/42/83/63/182428363.db2.gz	VYKZKBNUONGYPY-FQEVSTJZSA-N	0	0	318.397	4.823	1	30		DJEFRN
C=C(CO)[C@H]1CC/C(C)=C\CC/C(C)=C\C/C=C(\C)[C@H](O)C1	ZINC000031896682	182628000	/nfs/dbraw/zinc/62/80/00/182628000.db2.gz	LVXDRCSHBHXOGT-KLELWORYSA-N	0	0	304.474	4.705	1	30		DJEFRN
CCCCCCCC(=O)C=C(O)C=Cc1ccc(O)c(OC)c1	ZINC000101342448	193811543	/nfs/dbraw/zinc/81/15/43/193811543.db2.gz	GBNPYIWNMXJEMI-UCGRBFPMSA-N	0	0	318.413	4.786	1	30		DJEFRN
CCCCCCCCc1ccc(CC[C@H]([NH3+])CCC(=O)[O-])cc1	ZINC000036178151	182807562	/nfs/dbraw/zinc/80/75/62/182807562.db2.gz	UUODWPRHRNIITI-IBGZPJMESA-N	0	0	319.489	4.714	1	30	in-vivo	DJEFRN
COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccccc3)C2)cc1	ZINC000036382222	182820650	/nfs/dbraw/zinc/82/06/50/182820650.db2.gz	QNNVGDXQEZDQTR-IHHMQQGQSA-N	0	0	304.389	4.782	3	30		DJEFRN
Cc1ccc(C(=O)c2cc(C#N)c3ccc4ccccc4n23)cc1	ZINC000038819779	183010553	/nfs/dbraw/zinc/01/05/53/183010553.db2.gz	WNIPHXYVAIDJLV-UHFFFAOYSA-N	0	0	310.356	4.504	1	30		DJEFRN
C=C[C@@]1(C)CC[C@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]2(C)O1	ZINC000038881656	183012232	/nfs/dbraw/zinc/01/22/32/183012232.db2.gz	JJZSRKRSWWPWCJ-LZHQGQFHSA-N	0	0	306.490	4.714	1	30	biogenic	DJEFRN
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(=O)C=CC1=O	ZINC000042877788	183316170	/nfs/dbraw/zinc/31/61/70/183316170.db2.gz	ZRLCSLPEEURTPE-QFUCXCTJSA-N	0	0	312.453	4.810	1	30		DJEFRN
C[C@]12CCCC(C)(C)C1=C[C@H]1C(=O)O[C@H](c3ccc(C#N)cc3)[C@H]12	ZINC000042888417	183316868	/nfs/dbraw/zinc/31/68/68/183316868.db2.gz	SKHUYGCIVXPHRJ-HVSHLEFESA-N	0	0	321.420	4.545	1	30		DJEFRN
CCCCCCCCCCCOC(=O)c1ccc(O)c(O)c1	ZINC000043366271	183357110	/nfs/dbraw/zinc/35/71/10/183357110.db2.gz	PLBNOSOOKBZZGW-UHFFFAOYSA-N	0	0	308.418	4.785	1	30		DJEFRN
CCCCCCCCOc1ccc(-n2cnnc2CC)cc1	ZINC000043574855	183372459	/nfs/dbraw/zinc/37/24/59/183372459.db2.gz	STEZCNCZCLAWPC-UHFFFAOYSA-N	0	0	301.434	4.569	1	30		DJEFRN
N#Cc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1	ZINC000049114260	183714006	/nfs/dbraw/zinc/71/40/06/183714006.db2.gz	IUMAGUPBPGESDT-UHFFFAOYSA-N	0	0	313.335	4.703	1	30		DJEFRN
COc1ccc(-c2ccc3cccc4c3c2C(=O)C(=O)C4)cc1	ZINC000049582901	183743934	/nfs/dbraw/zinc/74/39/34/183743934.db2.gz	IDDOHJSCLCKCAC-UHFFFAOYSA-N	0	0	302.329	4.611	1	30		DJEFRN
C=C1C(=O)O[C@H](c2ccc3ccccc3c2)[C@H]1c1ccccc1	ZINC000064503658	184298800	/nfs/dbraw/zinc/29/88/00/184298800.db2.gz	INAROXRSCNAHQK-WOJBJXKFSA-N	0	0	300.357	4.778	1	30		DJEFRN
C[C@@]12CC[C@@H]3[C@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@H]1CCC2=O	ZINC000253664169	257104411	/nfs/dbraw/zinc/10/44/11/257104411.db2.gz	MRGZILIKEDFESE-OZQLWLJNSA-N	0	0	320.860	4.654	1	30		DJEFRN
C[C@@]12CC[C@@H]3[C@H](CCC4=C(Cl)C(=O)CC[C@]43C)[C@H]1CCC2=O	ZINC000253664170	257104521	/nfs/dbraw/zinc/10/45/21/257104521.db2.gz	MRGZILIKEDFESE-XOBRJEKQSA-N	0	0	320.860	4.654	1	30		DJEFRN
CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=CC3=O)[C@H](C)CC[C@]12C	ZINC000072283958	520864095	/nfs/dbraw/zinc/86/40/95/520864095.db2.gz	VPRHEJGLNUDEEH-NMSZZDKCSA-N	0	0	312.453	4.810	1	30		DJEFRN
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000002563543	571683095	/nfs/dbraw/zinc/68/30/95/571683095.db2.gz	FGPGANCDNDLUST-CEGNMAFCSA-N	0	0	316.485	4.659	1	30	endogenous,in-man	DJEFRN
C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@@]2(C)[C@H]1CC[C@H](C)CC=O	ZINC000100781160	571834675	/nfs/dbraw/zinc/83/46/75/571834675.db2.gz	IGGYEFVJKTZVIB-UVBQOVKKSA-N	0	0	304.474	4.970	1	30	endogenous,in-man	DJEFRN