smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]c(=O)n(C[C@@]2(CO)C[C@@H]2CO)cc1C=CI	ZINC000000592582	212163755	/nfs/dbraw/zinc/16/37/55/212163755.db2.gz	MIJSVRRTSWPTMV-KWQMBOBNSA-N	0	0	378.166	-0.067	1	0		GBAFRN
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@H](O)C2(F)F)cc1I	ZINC000001483150	209330252	/nfs/dbraw/zinc/33/02/52/209330252.db2.gz	IVLOQZLTEBYPEQ-VPLCAKHXSA-N	0	0	389.096	-0.684	1	0		GBAFRN
CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)[nH]c(=O)[nH]c2c1=O)C(=O)C(F)(F)F	ZINC000001538428	209332862	/nfs/dbraw/zinc/33/28/62/209332862.db2.gz	QADJONDJPFYFSA-SECBINFHSA-N	0	0	388.302	-0.350	1	0		GBAFRN
CCN(C[C@H](COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-])OC(C)=O)C(C)=O	ZINC000001617271	206387254	/nfs/dbraw/zinc/38/72/54/206387254.db2.gz	CRULSIDACXYULI-CYBMUJFWSA-N	0	0	379.373	-0.737	1	0		GBAFRN
Cc1cn([C@H]2C[C@H](ON3C(=O)c4ccccc4C3=O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000001636787	212251970	/nfs/dbraw/zinc/25/19/70/212251970.db2.gz	YJFHXGIPDMWAJW-BFHYXJOUSA-N	0	0	387.348	-0.279	1	0		GBAFRN
Nc1ncnc2c1c(I)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000001704311	209336793	/nfs/dbraw/zinc/33/67/93/209336793.db2.gz	WHSIXKUPQCKWBY-YRCUVVFSSA-N	0	0	392.153	-0.770	1	0		GBAFRN
CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1	ZINC000001862257	212258156	/nfs/dbraw/zinc/25/81/56/212258156.db2.gz	COYOSRWVLQSZNN-XNTDXEJSSA-N	0	0	391.456	-0.623	1	0		GBAFRN
C[C@@H]1CC(=O)C[C@@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(N)=O	ZINC000003781460	206293123	/nfs/dbraw/zinc/29/31/23/206293123.db2.gz	MVRLGJKFVUDFCR-KJEVXHAQSA-N	0	0	375.429	-0.472	1	0	investigational	GBAFRN
Nc1ncnc2c1c(I)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000003871140	204021381	/nfs/dbraw/zinc/02/13/81/204021381.db2.gz	WHSIXKUPQCKWBY-TXRROPDSSA-N	0	0	392.153	-0.770	1	0		GBAFRN
Nc1ncnc2c1c(I)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000003871141	204021707	/nfs/dbraw/zinc/02/17/07/204021707.db2.gz	WHSIXKUPQCKWBY-IZCITBFLSA-N	0	0	392.153	-0.770	1	0		GBAFRN
O=C1[C@H]2[C@H](C(=O)N1CCCO)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CCCO)C(=O)[C@@H]12	ZINC000004201037	211537510	/nfs/dbraw/zinc/53/75/10/211537510.db2.gz	AHNKIKVTFHFBSS-USVKDBARSA-N	0	0	388.420	-0.985	1	0		GBAFRN
O=c1[nH]c(=O)n(COCCO)c(I)c1Br	ZINC000005828821	204153479	/nfs/dbraw/zinc/15/34/79/204153479.db2.gz	YAWJAJCLFDAVNE-UHFFFAOYSA-N	0	0	390.959	-0.130	1	0		GBAFRN
NC(=[NH2+])NCCC[C@H](NC(=O)OCCCCCn1ccc(N)nc1=O)C(=O)[O-]	ZINC000005845629	206629725	/nfs/dbraw/zinc/62/97/25/206629725.db2.gz	XZRVVZUYFBUDNN-NSHDSACASA-N	0	0	397.436	-0.562	1	0		GBAFRN
COc1cc(N2C=C3C(=O)N=c4nc(N)nc(N)c4=C3CC2)cc(OC)c1OC	ZINC000005853397	204154466	/nfs/dbraw/zinc/15/44/66/204154466.db2.gz	FLHGSZGMDHCLCY-UHFFFAOYSA-N	0	0	396.407	-0.229	1	0		GBAFRN
Cc1c2c(cc(CO)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@H](C)C2=O	ZINC000006068807	291097427	/nfs/dbraw/zinc/09/74/27/291097427.db2.gz	MTMPFCKKJBWSKK-CLRHFXFDSA-N	0	0	396.436	-0.779	1	0	biogenic,in-vitro	GBAFRN
Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@H](C)[C@H]2O	ZINC000006070298	560204989	/nfs/dbraw/zinc/20/49/89/560204989.db2.gz	VKDMMOFAMUXTQZ-AKMQMZFLSA-N	0	0	396.436	-0.472	1	0	biogenic,in-vitro	GBAFRN
O=C(c1ccc2c(c1)OCO2)n1c(=O)c(F)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	ZINC000006093987	209232982	/nfs/dbraw/zinc/23/29/82/209232982.db2.gz	RYKZLRXDZMOBHD-ZLKJLUDKSA-N	0	0	394.311	-0.793	1	0		GBAFRN
CNS(=O)(=O)c1cn(CC(=O)N2CCC(C)CC2)cc1S(=O)(=O)NC	ZINC000009224898	221074669	/nfs/dbraw/zinc/07/46/69/221074669.db2.gz	MBIGGSAXXIWTNV-UHFFFAOYSA-N	0	0	392.503	-0.437	1	0		GBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12	ZINC000011616732	221118119	/nfs/dbraw/zinc/11/81/19/221118119.db2.gz	DMJNNHOOLUXYBV-RFHDDPBLSA-N	0	0	383.470	-0.308	1	0		GBAFRN
C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12	ZINC000011616733	221118693	/nfs/dbraw/zinc/11/86/93/221118693.db2.gz	DMJNNHOOLUXYBV-DDYHOKDCSA-N	0	0	383.470	-0.308	1	0		GBAFRN
C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12	ZINC000011616734	221118791	/nfs/dbraw/zinc/11/87/91/221118791.db2.gz	DMJNNHOOLUXYBV-ZSOJELSESA-N	0	0	383.470	-0.308	1	0		GBAFRN
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](C(=O)N(C)C)C3)[C@H](C)[C@@H]12	ZINC000011616735	209877812	/nfs/dbraw/zinc/87/78/12/209877812.db2.gz	DMJNNHOOLUXYBV-QUHKTUSISA-N	0	0	383.470	-0.308	1	0		GBAFRN
COC(=O)c1ncn([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)n1	ZINC000013139765	210054308	/nfs/dbraw/zinc/05/43/08/210054308.db2.gz	OLQDKJGHMNCLOH-OPDFLTKYSA-N	0	0	385.329	-0.611	1	0		GBAFRN
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OCCOc1ccc(Cl)cc1C	ZINC000013139944	210053927	/nfs/dbraw/zinc/05/39/27/210053927.db2.gz	QYUYQCDGWQAVBZ-NRKLIOEPSA-N	0	0	389.832	-0.012	1	0		GBAFRN
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OCCOc1ccc(Cl)cc1C	ZINC000013139945	221263370	/nfs/dbraw/zinc/26/33/70/221263370.db2.gz	QYUYQCDGWQAVBZ-XAJHFOFHSA-N	0	0	389.832	-0.012	1	0		GBAFRN
CO[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12	ZINC000013450053	210062057	/nfs/dbraw/zinc/06/20/57/210062057.db2.gz	NBHAMBQTQHPTSS-DGCLKSJQSA-N	0	0	375.399	-0.243	1	0		GBAFRN
CCC(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013558323	210066679	/nfs/dbraw/zinc/06/66/79/210066679.db2.gz	YIJMHNIKYOQXCV-LKGUXBDMSA-N	0	0	376.373	-0.722	1	0		GBAFRN
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N1CC[C@]2(CCC(=O)N2)C1=O	ZINC000013604201	221277132	/nfs/dbraw/zinc/27/71/32/221277132.db2.gz	AVSGKJVHEXVAHZ-CKJXQJPGSA-N	0	0	398.463	-0.045	1	0		GBAFRN
CCCCN[P@@](=O)(CNC(=O)[C@H](C)NC(=O)CC[C@H]([NH3+])C(=O)[O-])OC	ZINC000013606594	221277361	/nfs/dbraw/zinc/27/73/61/221277361.db2.gz	LNVRDAQCUROJHM-MSMXYLSWSA-N	0	0	380.382	-0.014	1	0		GBAFRN
CC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000013648974	204500299	/nfs/dbraw/zinc/50/02/99/204500299.db2.gz	YBJFLDODKPSJPR-AVGNSLFASA-N	0	0	388.465	-0.592	1	0		GBAFRN
C[C@H](/C=C/[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013660199	571704416	/nfs/dbraw/zinc/70/44/16/571704416.db2.gz	QFTPTUOKFIIFJH-CSVIQYRVSA-N	0	0	388.457	-0.496	1	0	endogenous,in-man	GBAFRN
C[C@@H](/C=C/[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013660201	208785303	/nfs/dbraw/zinc/78/53/03/208785303.db2.gz	QFTPTUOKFIIFJH-LRLOQODISA-N	0	0	388.457	-0.496	1	0	endogenous,in-man	GBAFRN
C[C@H](/C=C/[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013660204	208785147	/nfs/dbraw/zinc/78/51/47/208785147.db2.gz	QFTPTUOKFIIFJH-BOMHSSPYSA-N	0	0	388.457	-0.496	1	0	endogenous,in-man	GBAFRN
C[C@@H](/C=C/[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013660208	211701168	/nfs/dbraw/zinc/70/11/68/211701168.db2.gz	QFTPTUOKFIIFJH-VIMVWNCPSA-N	0	0	388.457	-0.496	1	0	endogenous,in-man	GBAFRN
C[C@H](NC(=O)c1ccc(C(N)=[NH2+])cn1)C(=O)N1CCC(OCC(=O)[O-])CC1	ZINC000013730700	221285466	/nfs/dbraw/zinc/28/54/66/221285466.db2.gz	CCPVWNLSYUUEIQ-JTQLQIEISA-N	0	0	377.401	-0.424	1	0		GBAFRN
CC(C)[C@@H](NC(=O)Cn1cccc(NC(=O)C(N)=O)c1=O)C(=O)C(F)(F)F	ZINC000013738568	206996649	/nfs/dbraw/zinc/99/66/49/206996649.db2.gz	WMYQLKKIGIARAN-SNVBAGLBSA-N	0	0	390.318	-0.456	1	0		GBAFRN
CC(C)[C@H](NC(=O)Cn1cccc(NC(=O)C(N)=O)c1=O)C(=O)C(F)(F)F	ZINC000013738569	210086503	/nfs/dbraw/zinc/08/65/03/210086503.db2.gz	WMYQLKKIGIARAN-JTQLQIEISA-N	0	0	390.318	-0.456	1	0		GBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/I)[C@@H](O)[C@H]1O	ZINC000013738876	581100413	/nfs/dbraw/zinc/10/04/13/581100413.db2.gz	WZSUKZPKGHIVJW-AFDMUZHHSA-N	0	0	389.153	-0.024	1	0		GBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1cccs1	ZINC000013738938	210087048	/nfs/dbraw/zinc/08/70/48/210087048.db2.gz	IRSWQOTVSIGUSL-FGFNIIOQSA-N	0	0	376.398	-0.481	1	0		GBAFRN
CC(C)[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000013741626	221286922	/nfs/dbraw/zinc/28/69/22/221286922.db2.gz	SIHMPWNVZDRYQS-KBPBESRZSA-N	0	0	378.429	-0.258	1	0		GBAFRN
CC(C)[C@H](NC(=O)Cn1ccc2c(=O)[nH]c(=O)[nH]c2c1=O)C(=O)C(F)(F)F	ZINC000013746975	210087796	/nfs/dbraw/zinc/08/77/96/210087796.db2.gz	QADJONDJPFYFSA-VIFPVBQESA-N	0	0	388.302	-0.350	1	0		GBAFRN
C[C@H](CC(=O)[O-])NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C(N)=[NH2+])cc2)C1=O	ZINC000013756017	206998310	/nfs/dbraw/zinc/99/83/10/206998310.db2.gz	GFOKQIVDRHROSB-XLFHBGCDSA-N	0	0	375.385	-0.283	1	0		GBAFRN
CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)C	ZINC000013775824	221287940	/nfs/dbraw/zinc/28/79/40/221287940.db2.gz	RBYRODYUDYXHGH-ARENWVFISA-N	0	0	396.366	-0.857	1	0		GBAFRN
CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)C	ZINC000013775825	210089973	/nfs/dbraw/zinc/08/99/73/210089973.db2.gz	RBYRODYUDYXHGH-HDBBIHSSSA-N	0	0	396.366	-0.857	1	0		GBAFRN
CC(=O)N[C@H]1[C@H](C(=O)N(CCO)CCc2ccccc2)OC(C(=O)[O-])=C[C@@H]1[NH3+]	ZINC000013778770	204512754	/nfs/dbraw/zinc/51/27/54/204512754.db2.gz	WZTMLZINVZPVKQ-USXIJHARSA-N	0	0	391.424	-0.751	1	0		GBAFRN
CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H]([NH3+])[C@H]1NC(C)=O	ZINC000013802896	581097561	/nfs/dbraw/zinc/09/75/61/581097561.db2.gz	HVSTYIIEVDSSJN-CGTJXYLNSA-N	0	0	391.468	-0.107	1	0		GBAFRN
Nc1nc(OCCc2cccs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013815169	581095948	/nfs/dbraw/zinc/09/59/48/581095948.db2.gz	BVOKQKZIUWGDTK-SDBHATRESA-N	0	0	393.425	-0.297	1	0		GBAFRN
Nc1nc(OCCc2ccsc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013815173	581095944	/nfs/dbraw/zinc/09/59/44/581095944.db2.gz	OISMCBJDQAPTCF-SDBHATRESA-N	0	0	393.425	-0.297	1	0		GBAFRN
CC(C)n1cc(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)cn1	ZINC000013818964	221290972	/nfs/dbraw/zinc/29/09/72/221290972.db2.gz	GLFBSTDOMFXICF-UBEDBUPSSA-N	0	0	375.389	-0.536	1	0		GBAFRN
Nc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CSc2ccccc2)[C@@H](O)[C@H]1O	ZINC000013826480	210094268	/nfs/dbraw/zinc/09/42/68/210094268.db2.gz	PXTVGMNFEPZMRB-IDTAVKCVSA-N	0	0	390.425	-0.305	1	0		GBAFRN
Nc1ncnc2c1c(I)nn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O	ZINC000013833691	221292336	/nfs/dbraw/zinc/29/23/36/221292336.db2.gz	IMJPAOAGQBDOMO-BHBWVORQSA-N	0	0	395.132	-0.398	1	0		GBAFRN
CCCCNc1nc(NCCCO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013834821	204516026	/nfs/dbraw/zinc/51/60/26/204516026.db2.gz	OXXFJICVBYUVNX-XNIJJKJLSA-N	0	0	396.448	-0.556	1	0		GBAFRN
NC(=[NH2+])NCCC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	ZINC000013835662	207003301	/nfs/dbraw/zinc/00/33/01/207003301.db2.gz	SWRXYVBOOOJKLJ-JTQLQIEISA-N	0	0	388.475	-0.663	1	0		GBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCCCC2)[C@@H](O)[C@H]1O	ZINC000013861519	221291554	/nfs/dbraw/zinc/29/15/54/221291554.db2.gz	KPWDTXHVLJHBRL-PFHKOEEOSA-N	0	0	376.417	-0.133	1	0		GBAFRN
C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013861522	204516932	/nfs/dbraw/zinc/51/69/32/204516932.db2.gz	BJLZRUNZDQTURJ-YEWBECKQSA-N	0	0	376.417	-0.277	1	0		GBAFRN
C[C@H]1CCCC[C@@H]1NC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013861523	221291879	/nfs/dbraw/zinc/29/18/79/221291879.db2.gz	BJLZRUNZDQTURJ-UZKMKHCNSA-N	0	0	376.417	-0.277	1	0		GBAFRN
C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013861524	210095712	/nfs/dbraw/zinc/09/57/12/210095712.db2.gz	BJLZRUNZDQTURJ-OPMQXOKZSA-N	0	0	376.417	-0.277	1	0		GBAFRN
C[C@H]1CCCC[C@H]1NC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013861525	207002814	/nfs/dbraw/zinc/00/28/14/207002814.db2.gz	BJLZRUNZDQTURJ-YQYAWQTKSA-N	0	0	376.417	-0.277	1	0		GBAFRN
CC(=O)CCC1=C(C)[C@@H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1(C)C	ZINC000014587693	571712943	/nfs/dbraw/zinc/71/29/43/571712943.db2.gz	LYZQCLMNFAUXJA-NDTJABFKSA-N	0	0	388.457	-0.352	1	0	endogenous,in-man	GBAFRN
CC(=O)CCC1=C(C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1(C)C	ZINC000014587694	571712984	/nfs/dbraw/zinc/71/29/84/571712984.db2.gz	LYZQCLMNFAUXJA-FPMLTQPBSA-N	0	0	388.457	-0.352	1	0	endogenous,in-man	GBAFRN
CC(=O)CCC1=C(C)[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1(C)C	ZINC000014587695	571712945	/nfs/dbraw/zinc/71/29/45/571712945.db2.gz	LYZQCLMNFAUXJA-AECVATKNSA-N	0	0	388.457	-0.352	1	0	endogenous,in-man	GBAFRN
CC(=O)CCC1=C(C)[C@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1(C)C	ZINC000014587696	571712978	/nfs/dbraw/zinc/71/29/78/571712978.db2.gz	LYZQCLMNFAUXJA-QQNKPZKVSA-N	0	0	388.457	-0.352	1	0	endogenous,in-man	GBAFRN
CC(=O)OC[C@]1(OC(C)=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000014712095	203828772	/nfs/dbraw/zinc/82/87/72/203828772.db2.gz	JTQZPXRNYVFCJI-XUWVNRHRSA-N	0	0	390.341	-0.366	1	0		GBAFRN
CN1C(CN2CCOCC2)=Cc2sc(S(N)(=O)=O)cc2S1(=O)=O	ZINC000014948038	207032475	/nfs/dbraw/zinc/03/24/75/207032475.db2.gz	ROAMQROZNBSUQS-UHFFFAOYSA-N	0	0	379.485	-0.297	1	0		GBAFRN
O=c1[nH]c(=O)c(Cl)c(N2CCN(c3[nH]c(=O)[nH]c(=O)c3Cl)CC2)[nH]1	ZINC000014972714	207037724	/nfs/dbraw/zinc/03/77/24/207037724.db2.gz	BNAYBOFZQFRSHC-UHFFFAOYSA-N	0	0	375.172	-0.927	1	0		GBAFRN
CCN(C[C@@H](COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-])OC(C)=O)C(C)=O	ZINC000017189605	204609160	/nfs/dbraw/zinc/60/91/60/204609160.db2.gz	CRULSIDACXYULI-ZDUSSCGKSA-N	0	0	379.373	-0.737	1	0		GBAFRN
O=c1c2ccccc2nc(-c2ccccc2)n1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000017193995	210206638	/nfs/dbraw/zinc/20/66/38/210206638.db2.gz	MQUQALZOEFOSCP-OREBXVKISA-N	0	0	399.403	-0.593	1	0		GBAFRN
Cc1cn([C@@H]2C[C@@H](ON3C(=O)c4ccccc4C3=O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000017222730	204608962	/nfs/dbraw/zinc/60/89/62/204608962.db2.gz	YJFHXGIPDMWAJW-MCIONIFRSA-N	0	0	387.348	-0.279	1	0		GBAFRN
Cc1cn([C@H]2C[C@@H](ON3C(=O)c4ccccc4C3=O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000017222733	210207836	/nfs/dbraw/zinc/20/78/36/210207836.db2.gz	YJFHXGIPDMWAJW-MGPQQGTHSA-N	0	0	387.348	-0.279	1	0		GBAFRN
Cc1cn([C@@H]2C[C@H](ON3C(=O)c4ccccc4C3=O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000017222736	207087327	/nfs/dbraw/zinc/08/73/27/207087327.db2.gz	YJFHXGIPDMWAJW-MJBXVCDLSA-N	0	0	387.348	-0.279	1	0		GBAFRN
CC1=C[C@H](O)[C@H](O)[C@]2(C)[C@H]3C(=O)[C@H](O)[C@H](C)[C@@H]4CC(=O)O[C@@H](C[C@@H]12)[C@@]34CO	ZINC000017353610	207090186	/nfs/dbraw/zinc/09/01/86/207090186.db2.gz	NICGZSVOGGAMTD-IYMUBARMSA-N	0	0	380.437	-0.199	1	0		GBAFRN
O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCOCC1	ZINC000020130738	210318993	/nfs/dbraw/zinc/31/89/93/210318993.db2.gz	FCVOWBPWZOWCRW-UHFFFAOYSA-N	0	0	386.452	-0.044	1	0		GBAFRN
CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](Cc3cn(C[C@H]4CCC[NH2+]4)nn3)[C@H]2S1(=O)=O	ZINC000025963137	207307595	/nfs/dbraw/zinc/30/75/95/207307595.db2.gz	ANCXGKPUGCZNAI-SGESHTKJSA-N	0	0	397.457	-0.983	1	0		GBAFRN
Nc1nc(=O)n([C@H]2C[C@H](O[N+](=O)[O-])[C@@H](CO)O2)cc1I	ZINC000025965784	207307402	/nfs/dbraw/zinc/30/74/02/207307402.db2.gz	HRDXGNISVLWZCO-RRKCRQDMSA-N	0	0	398.113	-0.713	1	0		GBAFRN
CC(C)[C@@H](CC(=O)NOCc1ccccc1)C(=O)N[C@H](CC(N)=O)C(N)=O	ZINC000026258677	210493928	/nfs/dbraw/zinc/49/39/28/210493928.db2.gz	SIHMPWNVZDRYQS-ZIAGYGMSSA-N	0	0	378.429	-0.258	1	0		GBAFRN
CC(=O)N[C@H](CCCC[NH3+])C(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)NCCC(=O)[O-])CC2	ZINC000026645229	207317112	/nfs/dbraw/zinc/31/71/12/207317112.db2.gz	CVSPHWSRIGXFEZ-QKPAOTATSA-N	0	0	396.488	-0.019	1	0		GBAFRN
CC(=O)N[C@H](CCCC[NH3+])C(=O)N1[C@@H]2CC[C@H]1CC=C2C(=O)NCCC(=O)[O-]	ZINC000026646574	207318426	/nfs/dbraw/zinc/31/84/26/207318426.db2.gz	BQUHJQKJXKKYKQ-FVQBIDKESA-N	0	0	394.472	-0.099	1	0		GBAFRN
CC(=O)N[C@H](CCCC[NH3+])C(=O)N1[C@@H]2CC[C@H]1[C@@H](C(=O)NCCC(=O)[O-])C2	ZINC000026648248	207318422	/nfs/dbraw/zinc/31/84/22/207318422.db2.gz	HFFHTHLIMYWDOV-BARDWOONSA-N	0	0	382.461	-0.410	1	0		GBAFRN
CC(=O)N[C@H](CCCC[NH3+])C(=O)N1[C@@H]2CC[C@H]1C(C(=O)NCCC(=O)[O-])=CC2	ZINC000026649811	207318359	/nfs/dbraw/zinc/31/83/59/207318359.db2.gz	BQUHJQKJXKKYKQ-IMJJTQAJSA-N	0	0	394.472	-0.099	1	0		GBAFRN
CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1[C@@H]2CC[C@H]1C[C@@H]2C(=O)NCCC(=O)[O-]	ZINC000026649885	210503002	/nfs/dbraw/zinc/50/30/02/210503002.db2.gz	HFFHTHLIMYWDOV-ZQDZILKHSA-N	0	0	382.461	-0.410	1	0		GBAFRN
O=c1[nH]c(=O)n(C[C@@]2(CO)C[C@H]2CO)cc1C=CI	ZINC000026668489	221644356	/nfs/dbraw/zinc/64/43/56/221644356.db2.gz	MIJSVRRTSWPTMV-QBVKLBROSA-N	0	0	378.166	-0.067	1	0		GBAFRN
CC(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000027108372	204853297	/nfs/dbraw/zinc/85/32/97/204853297.db2.gz	YCPUHOOVEIGWRD-JEGMJTAISA-N	0	0	376.373	-0.722	1	0		GBAFRN
O=c1nc(OC(F)F)c(/C=C/Br)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000027316518	204855011	/nfs/dbraw/zinc/85/50/11/204855011.db2.gz	RAZGEGFHMYPBCJ-HQNLTJAPSA-N	0	0	399.144	-0.178	1	0		GBAFRN
Nc1nccc2c1ncn2[C@@H]1C[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000027526847	210514132	/nfs/dbraw/zinc/51/41/32/210514132.db2.gz	DRIFGHAYWHEOKO-NMVAGKLASA-N	0	0	381.458	-0.169	1	0		GBAFRN
NC(=[NH2+])NCCC[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	ZINC000027552645	207327487	/nfs/dbraw/zinc/32/74/87/207327487.db2.gz	SWRXYVBOOOJKLJ-SNVBAGLBSA-N	0	0	388.475	-0.663	1	0		GBAFRN
C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)NCCO	ZINC000027619338	207328980	/nfs/dbraw/zinc/32/89/80/207328980.db2.gz	ZYFRGNATHWLIII-SDZXUGTASA-N	0	0	383.397	-0.890	1	0		GBAFRN
N=c1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2n1C[C@H](c1ccccc1)N2	ZINC000027755216	207329680	/nfs/dbraw/zinc/32/96/80/207329680.db2.gz	YTSHUMZTRRUIOZ-IDGVSHLYSA-N	0	0	384.396	-0.742	1	0		GBAFRN
N=c1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2n1C[C@@H](c1ccccc1)N2	ZINC000027759415	204861197	/nfs/dbraw/zinc/86/11/97/204861197.db2.gz	YTSHUMZTRRUIOZ-PAQTWDICSA-N	0	0	384.396	-0.742	1	0		GBAFRN
CC(C)NC(=O)N(O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000028354010	207341145	/nfs/dbraw/zinc/34/11/45/207341145.db2.gz	BPSBCEGQTVSISF-YWGZHDIYSA-N	0	0	382.377	-0.859	1	0		GBAFRN
CNC(=O)CNC(=O)CNC(=O)c1cccc(I)c1	ZINC000028523673	221678373	/nfs/dbraw/zinc/67/83/73/221678373.db2.gz	SMXCIFWJICHYIY-UHFFFAOYSA-N	0	0	375.166	-0.117	1	0		GBAFRN
Cc1ccc(S(=O)(=O)NC[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)C[C@@H]2O)cc1	ZINC000028527563	207343911	/nfs/dbraw/zinc/34/39/11/207343911.db2.gz	QBFQUDDSTCQUAC-GUTXKFCHSA-N	0	0	381.410	-0.528	1	0		GBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C\I)[C@@H](O)[C@H]1O	ZINC000028571552	207344852	/nfs/dbraw/zinc/34/48/52/207344852.db2.gz	WZSUKZPKGHIVJW-QYCBEVINSA-N	0	0	389.153	-0.024	1	0		GBAFRN
CO[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1F	ZINC000028635355	207344686	/nfs/dbraw/zinc/34/46/86/207344686.db2.gz	HEFMHTFPQJCUQE-IFHCSVGRSA-N	0	0	378.284	-0.622	1	0		GBAFRN
O=C(Nc1ccn(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)C2=O)c(=O)n1)c1ccccc1	ZINC000028641569	204879254	/nfs/dbraw/zinc/87/92/54/204879254.db2.gz	ZDVBZKBGLSNGAY-KLZCAUPSSA-N	0	0	391.355	-0.477	1	0		GBAFRN
CC(=O)Nc1nc(=O)n([C@@H]2CSC(CO)(CO)O2)cc1Br	ZINC000028771759	204882173	/nfs/dbraw/zinc/88/21/73/204882173.db2.gz	OVMYDBPLSFMXPI-QMMMGPOBSA-N	0	0	380.220	-0.093	1	0		GBAFRN
CC(=O)Nc1nc(=O)n([C@H]2CSC(CO)(CO)O2)cc1Br	ZINC000028771762	204881910	/nfs/dbraw/zinc/88/19/10/204881910.db2.gz	OVMYDBPLSFMXPI-MRVPVSSYSA-N	0	0	380.220	-0.093	1	0		GBAFRN
CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c2nc(Cl)nc3N(C)C)[C@H](O)[C@@H]1O	ZINC000029128296	204888373	/nfs/dbraw/zinc/88/83/73/204888373.db2.gz	XPEWVBVWYFBCIW-QRIDJOKKSA-N	0	0	386.865	-0.030	1	0		GBAFRN
O=C([O-])[C@H]([NH2+]CC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1cc2ccccc2[nH]1	ZINC000029328239	210543518	/nfs/dbraw/zinc/54/35/18/210543518.db2.gz	SUKGXHUOLRUDGA-HDKMNVHJSA-N	0	0	380.397	-0.884	1	0		GBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3CNC(=O)C[NH3+])[C@H](C)[C@H]12	ZINC000029402749	207362025	/nfs/dbraw/zinc/36/20/25/207362025.db2.gz	HZHWSHCVDYPMHH-JGLPSERASA-N	0	0	399.469	-0.894	1	0		GBAFRN
COC(=O)[C@H]1O[C@H](C[NH3+])[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C	ZINC000029477968	207363164	/nfs/dbraw/zinc/36/31/64/207363164.db2.gz	ZAUYJKNUMMZPJI-YZHITQOISA-N	0	0	386.426	-0.859	1	0		GBAFRN
CCOC(=O)C[P@@](=O)(OC)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	ZINC000029486922	207363231	/nfs/dbraw/zinc/36/32/31/207363231.db2.gz	IKIBBWZWLJUUOH-JNNLWDMMSA-N	0	0	392.301	-0.396	1	0		GBAFRN
CC(=O)OCC(COC(C)=O)O[C@@H](COC(C)=O)n1cnc2c1nc[nH]c2=O	ZINC000029566796	207365549	/nfs/dbraw/zinc/36/55/49/207365549.db2.gz	XRWFCUZYTONSIA-ZDUSSCGKSA-N	0	0	396.356	-0.307	1	0		GBAFRN
COC(=O)C[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(C)=O	ZINC000031872047	207388102	/nfs/dbraw/zinc/38/81/02/207388102.db2.gz	PCQHTOFBKOOUGO-KLZCAUPSSA-N	0	0	398.368	-0.583	1	0		GBAFRN
NC(=[NH2+])NCCC[C@@H](NC(=O)OCCCCn1ccc(N)nc1=O)C(=O)[O-]	ZINC000031895098	207389756	/nfs/dbraw/zinc/38/97/56/207389756.db2.gz	GHBFOTASJAWXOK-SNVBAGLBSA-N	0	0	383.409	-0.952	1	0		GBAFRN
NC(=[NH2+])NCCC[C@@H](NC(=O)OCCCCCn1ccc(N)nc1=O)C(=O)[O-]	ZINC000031895108	204907903	/nfs/dbraw/zinc/90/79/03/204907903.db2.gz	XZRVVZUYFBUDNN-LLVKDONJSA-N	0	0	397.436	-0.562	1	0		GBAFRN
Cc1cc(=O)c2c(O)c(C)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2o1	ZINC000032092572	291097650	/nfs/dbraw/zinc/09/76/50/291097650.db2.gz	SYRSLDAOMRWYGP-FRRILYKYSA-N	0	0	382.365	-0.397	1	0	biogenic,in-vitro	GBAFRN
CC1(C)OC[C@H](CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)O1	ZINC000033816072	221797708	/nfs/dbraw/zinc/79/77/08/221797708.db2.gz	HFVXXEOTQJBJGS-WENCLWKFSA-N	0	0	395.416	-0.609	1	0		GBAFRN
Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@@H](C)[C@H]2O	ZINC000033833422	291097673	/nfs/dbraw/zinc/09/76/73/291097673.db2.gz	VKDMMOFAMUXTQZ-VLRRDGGXSA-N	0	0	396.436	-0.472	1	0	biogenic,in-vitro	GBAFRN
C[C@@H](O)[C@@H]1C=C2[C@@](C)(C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)O1	ZINC000034650524	291096279	/nfs/dbraw/zinc/09/62/79/291096279.db2.gz	PIVPPCDKFVJHEG-JKBKDFLTSA-N	0	0	388.457	-0.544	1	0	biogenic,in-vitro	GBAFRN
O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCO	ZINC000034873309	204979443	/nfs/dbraw/zinc/97/94/43/204979443.db2.gz	PVFAWBIVNRXKJZ-CABCVRRESA-N	0	0	398.460	-0.160	1	0		GBAFRN
CC(=O)OC[C@H]1O[C@@H](n2cc(C3OCCCO3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O	ZINC000035932457	210700128	/nfs/dbraw/zinc/70/01/28/210700128.db2.gz	GVUIQFAVTPEXCQ-BFHYXJOUSA-N	0	0	398.368	-0.246	1	0		GBAFRN
COC(OC)c1cn([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]c1=O	ZINC000035983332	205000253	/nfs/dbraw/zinc/00/02/53/205000253.db2.gz	JADXSIVDIZCFTF-YNEHKIRRSA-N	0	0	386.357	-0.390	1	0		GBAFRN
C[C@@H](O)[C@H]1C=C2[C@@](C)(C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)O1	ZINC000038231440	291096282	/nfs/dbraw/zinc/09/62/82/291096282.db2.gz	PIVPPCDKFVJHEG-HJENAKRGSA-N	0	0	388.457	-0.544	1	0	biogenic,in-vitro	GBAFRN
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(I)n1	ZINC000038796421	210758032	/nfs/dbraw/zinc/75/80/32/210758032.db2.gz	QODHGESEAZVUQN-DXTOWSMRSA-N	0	0	395.132	-0.398	1	0		GBAFRN
[NH3+]C[C@@H](O)c1cc(SC[C@H]([NH3+])C(=O)[O-])c(O)c2c1SC[C@@H](C(=O)[O-])N2	ZINC000039061427	205039769	/nfs/dbraw/zinc/03/97/69/205039769.db2.gz	XWQGXDUWLAZTEZ-BIIVOSGPSA-N	0	0	389.455	-0.141	1	0		GBAFRN
OC[C@H]1O[C@H](n2cnc3ncnc(NCc4ccco4)c32)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000040165546	571761404	/nfs/dbraw/zinc/76/14/04/571761404.db2.gz	AXJIOWGMASZFOU-HMXKMONRSA-N	0	0	377.357	-0.996	1	0	endogenous,in-man	GBAFRN
OC[C@H]1O[C@H](n2cnc3c2ncnc3NCc2ccco2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000040165547	571761342	/nfs/dbraw/zinc/76/13/42/571761342.db2.gz	OYLTWZIEBYEQGY-HMXKMONRSA-N	0	0	377.357	-0.996	1	0	endogenous,in-man	GBAFRN
CC1=CC(=O)O[C@H]1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]23[C@H]41	ZINC000040394719	560078881	/nfs/dbraw/zinc/07/88/81/560078881.db2.gz	IRGXOUHTTCDCTK-BVPSEFMXSA-N	0	0	380.393	-0.497	1	0	biogenic,in-vitro	GBAFRN
CC1=CC(=O)O[C@@H]1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]23[C@H]41	ZINC000040410517	205065458	/nfs/dbraw/zinc/06/54/58/205065458.db2.gz	IRGXOUHTTCDCTK-ZTJWCXPSSA-N	0	0	380.393	-0.497	1	0	biogenic,in-vitro	GBAFRN
CC(=O)OC[C@H]1O[C@H](n2cc(C3OCCCO3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O	ZINC000040565040	210788382	/nfs/dbraw/zinc/78/83/82/210788382.db2.gz	GVUIQFAVTPEXCQ-MJBXVCDLSA-N	0	0	398.368	-0.246	1	0		GBAFRN
CC(=O)OC[C@H]1O[C@H](n2cc(C3OCCO3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O	ZINC000040762850	205071201	/nfs/dbraw/zinc/07/12/01/205071201.db2.gz	YMUNJQHMHYUSGF-XQQFMLRXSA-N	0	0	384.341	-0.636	1	0		GBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C\I)[C@H](O)[C@@H]1O	ZINC000040822748	581100391	/nfs/dbraw/zinc/10/03/91/581100391.db2.gz	WZSUKZPKGHIVJW-GQZLTPILSA-N	0	0	389.153	-0.024	1	0		GBAFRN
Nc1nc2c(nc(N)[nH]c2=O)n1[C@H]1O[C@H](CSc2ccccc2)[C@@H](O)[C@H]1O	ZINC000048995346	581100145	/nfs/dbraw/zinc/10/01/45/581100145.db2.gz	PXTVGMNFEPZMRB-PYUPQCDSSA-N	0	0	390.425	-0.305	1	0		GBAFRN
Nc1nc(OCCc2ccsc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000048999110	581095941	/nfs/dbraw/zinc/09/59/41/581095941.db2.gz	OISMCBJDQAPTCF-OXUWNYNTSA-N	0	0	393.425	-0.297	1	0		GBAFRN
Nc1nc(OCCc2ccsc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000048999112	581095976	/nfs/dbraw/zinc/09/59/76/581095976.db2.gz	OISMCBJDQAPTCF-AVNXNWIJSA-N	0	0	393.425	-0.297	1	0		GBAFRN
Nc1nc(OCCc2cccs2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000049000240	581095900	/nfs/dbraw/zinc/09/59/00/581095900.db2.gz	BVOKQKZIUWGDTK-OXUWNYNTSA-N	0	0	393.425	-0.297	1	0		GBAFRN
Nc1nc(OCCc2cccs2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000049000242	581095978	/nfs/dbraw/zinc/09/59/78/581095978.db2.gz	BVOKQKZIUWGDTK-AVNXNWIJSA-N	0	0	393.425	-0.297	1	0		GBAFRN
Nc1ncnc2c1ncn2[C@H]1O[C@H](/C=C/I)[C@@H](O)[C@H]1O	ZINC000049017095	205124945	/nfs/dbraw/zinc/12/49/45/205124945.db2.gz	WZSUKZPKGHIVJW-IZPBHJSFSA-N	0	0	389.153	-0.024	1	0		GBAFRN
CC1(C)OC[C@H](CNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)O1	ZINC000049019729	221994182	/nfs/dbraw/zinc/99/41/82/221994182.db2.gz	HFVXXEOTQJBJGS-SVFCGFIXSA-N	0	0	395.416	-0.609	1	0		GBAFRN
CCCCCCNc1nc(=O)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1	ZINC000049020602	205124935	/nfs/dbraw/zinc/12/49/35/205124935.db2.gz	HDUFLGXBVRHKSW-PBWSWVRCSA-N	0	0	395.416	-0.917	1	0		GBAFRN
CC(C)C(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049020655	210859077	/nfs/dbraw/zinc/85/90/77/210859077.db2.gz	XFSWRETVBMSRPD-NUXYAOMOSA-N	0	0	390.400	-0.476	1	0		GBAFRN
CCCC(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049021723	205125403	/nfs/dbraw/zinc/12/54/03/205125403.db2.gz	XVSCSXLLBNRAMP-HYNLGEKVSA-N	0	0	390.400	-0.332	1	0		GBAFRN
C[C@H]1O[C@H](n2nc(I)c3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049021905	221993776	/nfs/dbraw/zinc/99/37/76/221993776.db2.gz	VKPXTCPZJAYKOY-VITAEQTISA-N	0	0	377.142	-0.348	1	0		GBAFRN
O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)n1)c1ccccc1	ZINC000049070572	205125002	/nfs/dbraw/zinc/12/50/02/205125002.db2.gz	PUCZITRLESUWFB-PBEGBBSFSA-N	0	0	379.344	-0.555	1	0	in-vitro	GBAFRN
O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H](F)[C@@H]2O)c(=O)n1)c1ccccc1	ZINC000049070575	205125477	/nfs/dbraw/zinc/12/54/77/205125477.db2.gz	PUCZITRLESUWFB-XGJKELJWSA-N	0	0	379.344	-0.555	1	0		GBAFRN
N=c1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2n1C[C@@H](c1ccccc1)N2	ZINC000049089280	210860691	/nfs/dbraw/zinc/86/06/91/210860691.db2.gz	YTSHUMZTRRUIOZ-VGIVHPTCSA-N	0	0	384.396	-0.742	1	0		GBAFRN
CC(=O)c1sc2nc(S[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)n(N)c(=O)c2c1C	ZINC000049784289	205130813	/nfs/dbraw/zinc/13/08/13/205130813.db2.gz	XOGAMHKHHXHZPZ-WRNXMPKJSA-N	0	0	387.439	-0.786	1	0		GBAFRN
OC[C@H]1O[C@@H](n2cnc3c2ncnc3I)[C@H](O)[C@@H]1O	ZINC000049785199	222002719	/nfs/dbraw/zinc/00/27/19/222002719.db2.gz	UNZAHOOMFIAZES-KQYNXXCUSA-N	0	0	378.126	-0.958	1	0		GBAFRN
Nc1ncnc2c1c(I)nn2[C@H]1O[C@H](CF)[C@@H](O)[C@H]1O	ZINC000049785957	205129705	/nfs/dbraw/zinc/12/97/05/205129705.db2.gz	IMJPAOAGQBDOMO-VITAEQTISA-N	0	0	395.132	-0.398	1	0		GBAFRN
[NH3+]C[C@@H](O)c1cc(SC[C@H]([NH3+])C(=O)[O-])c(O)c2c1SC[C@H](C(=O)[O-])N2	ZINC000053271584	222009844	/nfs/dbraw/zinc/00/98/44/222009844.db2.gz	XWQGXDUWLAZTEZ-XLPZGREQSA-N	0	0	389.455	-0.141	1	0		GBAFRN
[NH3+]C[C@@H](O)c1cc(SC[C@@H]([NH3+])C(=O)[O-])c(O)c2c1SC[C@H](C(=O)[O-])N2	ZINC000053271587	205135075	/nfs/dbraw/zinc/13/50/75/205135075.db2.gz	XWQGXDUWLAZTEZ-BWZBUEFSSA-N	0	0	389.455	-0.141	1	0		GBAFRN
CCCCCc1cn([C@@H]2O[C@@H]3CO[PH](O)(O)O[C@H]3[C@H]2O)c(=O)nc1N	ZINC000058554568	222054408	/nfs/dbraw/zinc/05/44/08/222054408.db2.gz	SJTPMJNASISLID-PRULPYPASA-N	0	0	377.334	-0.374	1	0		GBAFRN
Nc1ncnc2c1ncn2[C@@H]1C(I)=C(CO)[C@@H](O)[C@H]1O	ZINC000066075053	222136679	/nfs/dbraw/zinc/13/66/79/222136679.db2.gz	WMZNOGDJDZBFTH-HLTSFMKQSA-N	0	0	389.153	-0.634	1	0		GBAFRN
CN1c2ccc(Cl)cc2C(=O)N2C[C@@]3(C[C@H]2C1=O)O[C@@H](CO)[C@H](O)[C@H]3O	ZINC000066102162	211001594	/nfs/dbraw/zinc/00/15/94/211001594.db2.gz	CEWWGWMHARHTJR-CKENWRIRSA-N	0	0	382.800	-0.617	1	0		GBAFRN
CN1c2ccc(Cl)cc2C(=O)N2C[C@]3(C[C@@H]2C1=O)O[C@H](CO)[C@@H](O)[C@@H]3O	ZINC000066128410	222137750	/nfs/dbraw/zinc/13/77/50/222137750.db2.gz	CEWWGWMHARHTJR-MAKQCAJESA-N	0	0	382.800	-0.617	1	0		GBAFRN
COC(=O)C1(O)C[C@@H](O)C(OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@H](O)C1	ZINC000070454810	291095169	/nfs/dbraw/zinc/09/51/69/291095169.db2.gz	SSSAJVICHISXEW-VZMDPSMBSA-N	0	0	382.365	-0.255	1	0	biogenic,in-vitro	GBAFRN
C[C@@H]1CC(=O)CC(C)(C)[C@H]1CCC(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070455042	291096281	/nfs/dbraw/zinc/09/62/81/291096281.db2.gz	KPGCDIROZLAZIZ-FFZRRBNXSA-N	0	0	388.457	-0.206	1	0	biogenic,in-vitro	GBAFRN
C[C@@H]1C[C@H](O)CC(C)(C)[C@H]1CCC(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070455051	291096278	/nfs/dbraw/zinc/09/62/78/291096278.db2.gz	VXNHNTAJNWXQNW-CRBFRSSWSA-N	0	0	390.473	-0.415	1	0	biogenic,in-vitro	GBAFRN
C[C@@H]1CC(=O)CC(C)(C)[C@H]1CC[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070455052	291096280	/nfs/dbraw/zinc/09/62/80/291096280.db2.gz	RPDXOMXIKAVACD-MWWAKARUSA-N	0	0	390.473	-0.415	1	0	biogenic,in-vitro	GBAFRN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1I	ZINC000072175206	211081613	/nfs/dbraw/zinc/08/16/13/211081613.db2.gz	BJRMDAMJOPZBGQ-WYDQCIBASA-N	0	0	390.080	-0.973	1	0		GBAFRN
CS(=O)(=O)NCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O	ZINC000072175472	211081970	/nfs/dbraw/zinc/08/19/70/211081970.db2.gz	YFWQUAAQCUPXFU-AWEZNQCLSA-N	0	0	381.410	-0.018	1	0		GBAFRN
CC(C)CN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000072463125	205352091	/nfs/dbraw/zinc/35/20/91/205352091.db2.gz	WTSTWXUJSCMCGU-OLZOCXBDSA-N	0	0	376.504	-0.452	1	0		GBAFRN
Cc1ccc(-c2c(C(N)=O)c3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000073160022	222266601	/nfs/dbraw/zinc/26/66/01/222266601.db2.gz	CEOVXXUUFBHAQP-XFDQDIGDSA-N	0	0	399.407	-0.301	1	0		GBAFRN
CC1=CC(=O)O[C@H]1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1[C@@]23C	ZINC000073161198	211124399	/nfs/dbraw/zinc/12/43/99/211124399.db2.gz	JEIWLRBHCNVSAV-RKMYCWCFSA-N	0	0	382.409	-0.863	1	0		GBAFRN
CC(C)(O)C(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	ZINC000073163215	209218133	/nfs/dbraw/zinc/21/81/33/209218133.db2.gz	GYKOURUXQLVTDZ-SOVHRIKKSA-N	0	0	379.409	-0.504	1	0	in-vitro	GBAFRN
CC1(C)c2[nH]c3ccccc3c2C(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000073168114	212134146	/nfs/dbraw/zinc/13/41/46/212134146.db2.gz	OVQDAMWIXJSLMW-UZLGDHMWSA-N	0	0	377.393	-0.173	1	0	in-vitro	GBAFRN
NC(=O)c1c2c(ncnc2N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1-c1cccs1	ZINC000073387322	211127726	/nfs/dbraw/zinc/12/77/26/211127726.db2.gz	FJGSHLIEDFJZKC-NIVLEXSMSA-N	0	0	391.409	-0.548	1	0		GBAFRN
CCC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c2ncnc3N)[C@H]1OC(=O)CC	ZINC000079411781	222305267	/nfs/dbraw/zinc/30/52/67/222305267.db2.gz	ZUDLGWWOISWFQH-AVMXRBLRSA-N	0	0	379.373	-0.058	1	0		GBAFRN
CCC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1OC(=O)CC	ZINC000080312643	208078249	/nfs/dbraw/zinc/07/82/49/208078249.db2.gz	LVJOVJMKZPAUDY-RECPIGRYSA-N	0	0	379.373	-0.058	1	0		GBAFRN
COC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O1	ZINC000084651913	205397391	/nfs/dbraw/zinc/39/73/91/205397391.db2.gz	GRHPOODIQWNVBT-BIXOVDKWSA-N	0	0	393.264	-0.362	1	0		GBAFRN
COC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O1	ZINC000084651914	211173174	/nfs/dbraw/zinc/17/31/74/211173174.db2.gz	GRHPOODIQWNVBT-DSFPYTNCSA-N	0	0	393.264	-0.362	1	0		GBAFRN
O=c1ccn([C@@H]2O[C@H](C=C(Br)Br)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000084670182	222319900	/nfs/dbraw/zinc/31/99/00/222319900.db2.gz	ZHHMHVPQVYVKEW-XCBZGROMSA-N	0	0	398.007	-0.213	1	0		GBAFRN
COCCNC(=O)c1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1	ZINC000084708674	536891661	/nfs/dbraw/zinc/89/16/61/536891661.db2.gz	IVKKCJGVURSPCR-UHFFFAOYSA-N	0	0	398.427	-0.019	1	0		GBAFRN
COC(=O)CN[P@@]1(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O1	ZINC000084738983	208097999	/nfs/dbraw/zinc/09/79/99/208097999.db2.gz	ISCZHQIFNLNDTA-OPMKXEDSSA-N	0	0	379.237	-0.751	1	0		GBAFRN
COC(=O)CN[P@]1(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O1	ZINC000084738984	222322045	/nfs/dbraw/zinc/32/20/45/222322045.db2.gz	ISCZHQIFNLNDTA-QDUZUMGDSA-N	0	0	379.237	-0.751	1	0		GBAFRN
CC[C@@H]1[C@@H](O)[C@]2(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3C=CC[C@]2(C)[C@H]31	ZINC000085486930	291094717	/nfs/dbraw/zinc/09/47/17/291094717.db2.gz	HSEUAAWECBZSLB-YPSJZALFSA-N	0	0	384.469	-0.209	1	0	biogenic,in-vitro	GBAFRN
COc1ccc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1OC	ZINC000085508908	291095730	/nfs/dbraw/zinc/09/57/30/291095730.db2.gz	QLFKXHHDGADCAX-VKLSVLLSSA-N	0	0	386.397	-0.458	1	0	biogenic,in-vitro	GBAFRN
C/C=C1\[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CCC	ZINC000085531071	291093386	/nfs/dbraw/zinc/09/33/86/291093386.db2.gz	SDKGJLREAMABGO-KOSQTTARSA-N	0	0	388.413	-0.421	1	0	biogenic,in-vitro	GBAFRN
O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@H]4OCCO[C@]4(CO)[C@H]3O)cc2o1	ZINC000085531996	291098293	/nfs/dbraw/zinc/09/82/93/291098293.db2.gz	RONXYCAHXKAJRU-REEYDVFISA-N	0	0	380.349	-0.604	1	0	biogenic,in-vitro	GBAFRN
CC(C)Cc1ccc2[nH]c(CO)c(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)c2c1	ZINC000085569266	291094146	/nfs/dbraw/zinc/09/41/46/291094146.db2.gz	XWIDJVVEXFFLDW-WFEDQXDTSA-N	0	0	394.400	-0.649	1	0	biogenic,in-vitro	GBAFRN
O=C(Oc1c(CO)[nH]c2ccccc21)[C@@H]1O[C@@](O)(C2(O)CCCC2)[C@H](O)[C@H]1O	ZINC000085569273	291097921	/nfs/dbraw/zinc/09/79/21/291097921.db2.gz	YTSDRTPNDMHSAD-GKDNMFGBSA-N	0	0	392.384	-0.534	1	0	biogenic,in-vitro	GBAFRN
COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)O[C@@H](CO)[C@H](O)[C@H]2OC(C)=O)ccc1O	ZINC000085595425	291095161	/nfs/dbraw/zinc/09/51/61/291095161.db2.gz	ACDGLQFMVMZFAB-HXUBSOFZSA-N	0	0	398.364	-0.672	1	0	biogenic,in-vitro	GBAFRN
CNc1ncnc2c1ncn2[C@@H]1C[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000095552739	211277061	/nfs/dbraw/zinc/27/70/61/211277061.db2.gz	XGJKZONJMINWHU-TUFGJSMTSA-N	0	0	396.473	-0.314	1	0		GBAFRN
CC1=NN(c2nc(N)nc(Cn3ccc(=O)c(S(N)(=O)=O)c3)n2)C(C)(C)C1	ZINC000095562132	205500129	/nfs/dbraw/zinc/50/01/29/205500129.db2.gz	UEWDXVXIAYQDKS-UHFFFAOYSA-N	0	0	392.445	-0.324	1	0		GBAFRN
O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N2CCCCC2)[C@H](O)[C@@H]1O	ZINC000095563005	136182094	/nfs/dbraw/zinc/18/20/94/136182094.db2.gz	SLLHYPGJOSKXHX-SDBHATRESA-N	0	0	380.361	-0.356	1	0		GBAFRN
C[NH+](C)CCCN[P@@](=O)([O-])OCCOCn1cnc2c1nc(N)[nH]c2=O	ZINC000095563157	222356530	/nfs/dbraw/zinc/35/65/30/222356530.db2.gz	YCKSABBCQDUAOY-UHFFFAOYSA-N	0	0	389.353	-0.666	1	0		GBAFRN
COC(=O)CCC[N@H+](CCn1cnc2c1nc[nH]c2=O)CCP(=O)([O-])O	ZINC000095574115	211278122	/nfs/dbraw/zinc/27/81/22/211278122.db2.gz	KUXXFYBBWZPEAU-UHFFFAOYSA-N	0	0	387.333	-0.448	1	0		GBAFRN
Nc1ncc(I)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O	ZINC000095596518	208236627	/nfs/dbraw/zinc/23/66/27/208236627.db2.gz	MSJYLMLBFWCYTR-OFLNYADTSA-N	0	0	376.154	-0.354	1	0		GBAFRN
CC1=C(C(C)C)[C@@H](O)[C@@H]2[C@@]3(CO)CC(=O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]34O)[C@@]12O	ZINC000095909492	291094297	/nfs/dbraw/zinc/09/42/97/291094297.db2.gz	JZGJAPWYRYCFIE-AOGCRABTSA-N	0	0	382.453	-0.119	1	0	biogenic,in-vitro	GBAFRN
C[C@@H](/C=C/[C@H]1[C@@]2(C)C[C@@H](O)C[C@]1(C)CO2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095909862	291095734	/nfs/dbraw/zinc/09/57/34/291095734.db2.gz	WOGLMZTXOUNIQM-PGVVBMFYSA-N	0	0	388.457	-0.686	1	0	biogenic,in-vitro	GBAFRN
CC1=C(/C=C/[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H](O)C(=O)C1	ZINC000095910005	291094294	/nfs/dbraw/zinc/09/42/94/291094294.db2.gz	QPYFSOQELHEEFO-GQADVDGKSA-N	0	0	386.441	-0.576	1	0	biogenic,in-vitro	GBAFRN
CC1=CC(=O)O[C@H]1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1[C@@]23C	ZINC000095911459	291094552	/nfs/dbraw/zinc/09/45/52/291094552.db2.gz	MZSZRJCNACFRAD-DTYJITJSSA-N	0	0	382.409	-0.721	1	0	biogenic,in-vitro	GBAFRN
O=c1ccc2c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)c3occc3c2o1	ZINC000095911708	291098300	/nfs/dbraw/zinc/09/83/00/291098300.db2.gz	IRXXSCSYYWHGOR-LVRMRHJISA-N	0	0	380.305	-0.577	1	0	biogenic,in-vitro	GBAFRN
O=c1ccc2c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c3ccoc3c(O)c2o1	ZINC000095911717	291098291	/nfs/dbraw/zinc/09/82/91/291098291.db2.gz	SZLNHCJQIHSOJX-LVRMRHJISA-N	0	0	380.305	-0.577	1	0	biogenic,in-vitro	GBAFRN
C[C@@]12C(=O)O[C@@]3(C[C@@H](O)[C@H]1O)[C@@H]2CC[C@@]12C[C@@](O)(CC[C@@]13C)[C@@](O)(CO)C2=O	ZINC000095911897	291096590	/nfs/dbraw/zinc/09/65/90/291096590.db2.gz	IBYACWFPCKBSLU-VMNSDKPFSA-N	0	0	396.436	-0.962	1	0	biogenic,in-vitro	GBAFRN
C/C(=C\CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)Cc1ccc(O)cc1	ZINC000095912288	291093391	/nfs/dbraw/zinc/09/33/91/291093391.db2.gz	GYDSCGCSVAVNSN-KICYABDQSA-N	0	0	398.408	-0.759	1	0	biogenic,in-vitro	GBAFRN
C/C(=C\CO)CO[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095912289	291093374	/nfs/dbraw/zinc/09/33/74/291093374.db2.gz	NNYUPPPAKLXEOF-HEFLOINYSA-N	0	0	384.381	-0.688	1	0	biogenic,in-vitro	GBAFRN
CC1(C)[C@H]2[C@H](O)C(=O)[C@@]34C[C@@H](CC[C@H]3[C@@]23CO[C@]1(O)CC3=O)[C@@H](CO)C4=O	ZINC000095912758	291094280	/nfs/dbraw/zinc/09/42/80/291094280.db2.gz	OLGIKBNEFPJWJP-SKBYTFNBSA-N	0	0	378.421	-0.156	1	0	biogenic,in-vitro	GBAFRN
COC(=O)CCc1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095913601	291095168	/nfs/dbraw/zinc/09/51/68/291095168.db2.gz	CRFXPVGSJOIHBR-SOVHRIKKSA-N	0	0	382.365	-0.283	1	0	biogenic,in-vitro	GBAFRN
C[C@H](CC[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095913805	291096784	/nfs/dbraw/zinc/09/67/84/291096784.db2.gz	LOPCUWKTPFYQJH-CBYWDBIHSA-N	0	0	390.473	-0.272	1	0	biogenic,in-vitro	GBAFRN
C[C@@]1(O)C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000095914207	291094150	/nfs/dbraw/zinc/09/41/50/291094150.db2.gz	RMUYEULWFKIJCI-PWUISGSDSA-N	0	0	382.453	-0.430	1	0	biogenic,in-vitro	GBAFRN
Cc1c2c(c(O)c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H](C)C2=O	ZINC000095914610	291097665	/nfs/dbraw/zinc/09/76/65/291097665.db2.gz	TZNGMDRFTMPTMK-TUEQGGBMSA-N	0	0	396.436	-0.257	1	0	biogenic,in-vitro	GBAFRN
Cc1cc2c(c(C)c1CCO)C(=O)[C@@H](C)[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095914616	291097678	/nfs/dbraw/zinc/09/76/78/291097678.db2.gz	GTPYMQNYDRMGEN-FEAPNCMXSA-N	0	0	396.436	-0.472	1	0	biogenic,in-vitro	GBAFRN
Cc1cc2c(c(C)c1CCO)C(=O)[C@@H](C)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095914619	291097659	/nfs/dbraw/zinc/09/76/59/291097659.db2.gz	GTPYMQNYDRMGEN-ZBVSVKGWSA-N	0	0	396.436	-0.472	1	0	biogenic,in-vitro	GBAFRN
COc1cc(/C=C\C(=O)OC[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC	ZINC000095918944	291095727	/nfs/dbraw/zinc/09/57/27/291095727.db2.gz	AMEZBGPRIRXFEL-AAGVKHQNSA-N	0	0	384.381	-0.250	1	0	biogenic,in-vitro	GBAFRN
C[C@H]1C(=O)[C@]23C[C@@]1(O)CC[C@]2(C)[C@]12OC(=O)[C@](C)(CC[C@@H]1O)[C@H]2[C@H](O)[C@@H]3O	ZINC000095918988	291097412	/nfs/dbraw/zinc/09/74/12/291097412.db2.gz	NFSMVGLJNFPONQ-JDDPPMKWSA-N	0	0	380.437	-0.079	1	0	biogenic,in-vitro	GBAFRN
CC(C)(O)[C@]1(O)[C@H](O)[C@@H]2O[C@]23[C@]2(O[C@H]2C[C@H]2C4=C(CC[C@@]23C)C(=O)OC4)[C@H]1O	ZINC000095919252	291093831	/nfs/dbraw/zinc/09/38/31/291093831.db2.gz	AEKXXCUJSXCXHU-OMFAYUBZSA-N	0	0	394.420	-0.828	1	0	biogenic,in-vitro	GBAFRN
Nc1ccn([C@@H]2O[C@@](CO)(n3cc(-c4ccccc4)nn3)[C@@H](O)[C@@H]2F)c(=O)n1	ZINC000096907635	208327567	/nfs/dbraw/zinc/32/75/67/208327567.db2.gz	PNTBEAIPGSMUMR-LJIGWXMPSA-N	0	0	388.359	-0.343	1	0		GBAFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1c2ncnc(N)c2c2c1[nH]c(=S)[nH]c2=O	ZINC000096910278	211350213	/nfs/dbraw/zinc/35/02/13/211350213.db2.gz	NQOOTAMJFGKKPN-BFVKJHSXSA-N	0	0	380.386	-0.674	1	0		GBAFRN
Nc1nc2c(ncn2COC2COP(=O)(CSCCO)OC2)c(=O)[nH]1	ZINC000096934867	211353700	/nfs/dbraw/zinc/35/37/00/211353700.db2.gz	GDBUPLHCTFWLIK-UHFFFAOYSA-N	0	0	391.346	-0.033	1	0		GBAFRN
Nc1nc2nc(C(=O)NCCNC(=O)OCc3ccccc3)cnc2c(=O)[nH]1	ZINC000098208522	252327738	/nfs/dbraw/zinc/32/77/38/252327738.db2.gz	FJTRYGAGSOPOQZ-UHFFFAOYSA-N	0	0	383.368	-0.049	1	0	in-vitro	GBAFRN
CCCCN[P@](=O)(CNC(=O)[C@H](C)NC(=O)CC[C@H]([NH3+])C(=O)[O-])OC	ZINC000100902558	222464964	/nfs/dbraw/zinc/46/49/64/222464964.db2.gz	LNVRDAQCUROJHM-YBCXYELXSA-N	0	0	380.382	-0.014	1	0		GBAFRN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)cc1C=C[123I]	ZINC000101671159	205625721	/nfs/dbraw/zinc/62/57/21/205625721.db2.gz	PZPQPNSQTAMTEX-VOLROXAZSA-N	0	0	394.130	-0.469	1	0		GBAFRN
CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@H](CC(=O)OC)C(=O)OC)n1	ZINC000103187392	211421134	/nfs/dbraw/zinc/42/11/34/211421134.db2.gz	NPYIXVUXYGQTNA-SECBINFHSA-N	0	0	376.391	-0.534	1	0		GBAFRN
CNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(N)nc3NC2CCCCC2)[C@H](O)[C@@H]1O	ZINC000103299032	205645140	/nfs/dbraw/zinc/64/51/40/205645140.db2.gz	INGLINQFJUMLPQ-MEQWQQMJSA-N	0	0	391.432	-0.482	1	0		GBAFRN
C/C=C1/[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1CCC	ZINC000103536099	291093383	/nfs/dbraw/zinc/09/33/83/291093383.db2.gz	SDKGJLREAMABGO-PLGCLHNXSA-N	0	0	388.413	-0.421	1	0	biogenic,in-vitro	GBAFRN
CCN1[C@H]2[C@@H]3N(C(C)=O)C(C4N(C(C)=O)[C@H]1[C@H](N4C(C)=O)N3CC)N2C(C)=O	ZINC000104450103	222501101	/nfs/dbraw/zinc/50/11/01/222501101.db2.gz	GEGGQONYLOBESA-GPNCCUPLSA-N	0	0	392.460	-0.965	1	0		GBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@@H](C(=O)N(C)C)C3)[C@@H](C)[C@@H]12	ZINC000169316982	211633422	/nfs/dbraw/zinc/63/34/22/211633422.db2.gz	DMJNNHOOLUXYBV-FAFNCHIJSA-N	0	0	383.470	-0.308	1	0		GBAFRN
CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](C(C)=O)[C@H]2S(=O)(=O)C1	ZINC000169320777	211634683	/nfs/dbraw/zinc/63/46/83/211634683.db2.gz	YUJOQWLJLNTHAB-BXUZGUMPSA-N	0	0	387.410	-0.053	1	0		GBAFRN
COc1cc2c(cc1OC)-c1c(cnn1[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2	ZINC000169337818	211635443	/nfs/dbraw/zinc/63/54/43/211635443.db2.gz	OIMRUIOLQOQDRP-FTWQHDNSSA-N	0	0	392.408	-0.362	1	0		GBAFRN
CC1=C[C@H](O)[C@H](O)[C@]2(C)[C@H]3C(=O)[C@@H](O)[C@@H](C)[C@@H]4CC(=O)O[C@@H](C[C@@H]12)[C@@]34CO	ZINC000195421082	205918635	/nfs/dbraw/zinc/91/86/35/205918635.db2.gz	NICGZSVOGGAMTD-SIRLKBLRSA-N	0	0	380.437	-0.199	1	0		GBAFRN
CC(=O)CCC1=C(C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	ZINC000238767880	209213185	/nfs/dbraw/zinc/21/31/85/209213185.db2.gz	LYZQCLMNFAUXJA-VOQGBYLISA-N	0	0	388.457	-0.352	1	0		GBAFRN
CCOC(=O)[C@@H]1CCCN(C(=O)CCn2nnnc2CN2CCOCC2)C1	ZINC000014978602	221323653	/nfs/dbraw/zinc/32/36/53/221323653.db2.gz	KRCGWNDUHGSUIE-CQSZACIVSA-N	0	0	380.449	-0.303	3	0		GBAFRN
CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C	ZINC000015935318	221352218	/nfs/dbraw/zinc/35/22/18/221352218.db2.gz	PLGIGPFAMWMWTK-CAEXGNQWSA-N	0	0	399.488	-0.052	3	0		GBAFRN
Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C)C(=O)N(CCO)CC(=O)N23)o1	ZINC000015941161	221352546	/nfs/dbraw/zinc/35/25/46/221352546.db2.gz	MZMDCUDOKVNPHU-UHQDVWGKSA-N	0	0	375.381	-0.704	3	0		GBAFRN
CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(CCO)C(=O)[C@@]3(C)[C@H]2C1=O	ZINC000015941191	221351935	/nfs/dbraw/zinc/35/19/35/221351935.db2.gz	ZTHSEDQUMFYXPA-KHVSXCAOSA-N	0	0	397.431	-0.265	3	0		GBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[NH2+][C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12	ZINC000034071989	204968736	/nfs/dbraw/zinc/96/87/36/204968736.db2.gz	DMJNNHOOLUXYBV-ZZLGJBLRSA-N	0	0	383.470	-0.308	3	0	in-man	GBAFRN
CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)NC(C)C	ZINC000061947103	205183897	/nfs/dbraw/zinc/18/38/97/205183897.db2.gz	ZPYJKINKUPCTSR-SJBDTSRBSA-N	0	0	382.461	-0.049	3	0		GBAFRN
COC(=O)C[C@H](NC(=O)Cn1cnc2c1nc(N)nc2SC)C(=O)OC	ZINC000061947331	222064028	/nfs/dbraw/zinc/06/40/28/222064028.db2.gz	LLCONFGZFYNCMT-ZETCQYMHSA-N	0	0	382.402	-0.649	3	0		GBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCC(F)(F)CC2)[C@@H](O)[C@H]1O	ZINC000095567350	211279096	/nfs/dbraw/zinc/27/90/96/211279096.db2.gz	YHQVDQLAGPCQDA-AEISUSGSSA-N	0	0	384.343	-0.715	3	0		GBAFRN
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(SCc2ccccn2)n1	ZINC000105054455	212158213	/nfs/dbraw/zinc/15/82/13/212158213.db2.gz	HXUKVSGGBZUOKA-CKRXIKOQSA-N	0	0	390.425	-0.293	3	0		GBAFRN
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(SCc2ccccn2)n1	ZINC000105054457	209244229	/nfs/dbraw/zinc/24/42/29/209244229.db2.gz	HXUKVSGGBZUOKA-JDTTZNEISA-N	0	0	390.425	-0.293	3	0		GBAFRN