smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)[C@@H]1CC=C(C[NH+]2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)CC1	ZINC000012479628	518642413	/nfs/dbraw/zinc/64/24/13/518642413.db2.gz	ZXZGFYQTAZTQTG-HXUWFJFHSA-N	1	0	447.019	4.862	50	30		IJEARO
Cc1cccc(-c2cccc(NC(=O)[C@H]3CCC[N@H+](Cc4cc(C#CCO)cs4)C3)c2)c1	ZINC000012431923	524110430	/nfs/dbraw/zinc/11/04/30/524110430.db2.gz	RXZKKQRPCJMEKF-DEOSSOPVSA-N	1	0	444.600	4.918	50	30		IJEARO
COc1cc2c(cc1OC)CN(/C=N/c1sc3c(c1C#N)CC(C)(C)[NH2+]C3(C)C)CC2	ZINC000001205131	555680255	/nfs/dbraw/zinc/68/02/55/555680255.db2.gz	BHPFUTZIFGNLOE-VULFUBBASA-N	1	0	438.597	4.514	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1	ZINC000017162222	556670726	/nfs/dbraw/zinc/67/07/26/556670726.db2.gz	DCGVGTNDKNLKIE-NRFANRHFSA-N	1	0	426.944	4.569	50	30		IJEARO
Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CC[NH+]([C@@H](C)CC(C)C)CC2)cc1	ZINC000046021984	557021655	/nfs/dbraw/zinc/02/16/55/557021655.db2.gz	ZRRXBEKDHZHYIN-NRFANRHFSA-N	1	0	436.600	4.523	50	30		IJEARO
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1-c1ccc(C[NH+](C)C)cc1	ZINC000025521595	568662294	/nfs/dbraw/zinc/66/22/94/568662294.db2.gz	VZFWTMNSAGZRKV-UHFFFAOYSA-N	1	0	438.531	4.909	50	30		IJEARO
CCc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1	ZINC000016731454	568792566	/nfs/dbraw/zinc/79/25/66/568792566.db2.gz	QXOGLXKXEUCFKR-HSZRJFAPSA-N	1	0	438.543	4.617	50	30		IJEARO
COc1ccccc1NC(=NC(=O)c1cccc(C)c1)N1CC[NH+](C2CCCCC2)CC1	ZINC000015729052	568813374	/nfs/dbraw/zinc/81/33/74/568813374.db2.gz	SETSZCUNEFEJCS-UHFFFAOYSA-N	1	0	434.584	4.562	50	30		IJEARO
C=CCC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000169679500	568991159	/nfs/dbraw/zinc/99/11/59/568991159.db2.gz	KXVWLNHJRHJJMQ-GMAHTHKFSA-N	1	0	428.960	4.671	50	30		IJEARO
CC(C)(CO)[C@@H]([NH2+]CCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1cccs1	ZINC000239761610	569139919	/nfs/dbraw/zinc/13/99/19/569139919.db2.gz	CJXAVEMKESPEMG-FQEVSTJZSA-N	1	0	431.627	4.628	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12	ZINC000004082415	569458721	/nfs/dbraw/zinc/45/87/21/569458721.db2.gz	KWBZASDHYSHVQB-APGSGDLVSA-N	1	0	425.569	4.634	50	30	biogenic	IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)cc1	ZINC000009185127	569510058	/nfs/dbraw/zinc/51/00/58/569510058.db2.gz	NNKREHIESIOVEP-AYWGPLOBSA-N	1	0	432.520	4.505	50	30		IJEARO
C=CCC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000036146710	518718859	/nfs/dbraw/zinc/71/88/59/518718859.db2.gz	KXVWLNHJRHJJMQ-GGAORHGYSA-N	1	0	428.960	4.671	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)C)cc1	ZINC000009271269	520599883	/nfs/dbraw/zinc/59/98/83/520599883.db2.gz	PZXHRQKXKSZXBQ-SBXHHDGASA-N	1	0	434.580	4.964	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Cl)c1	ZINC000019973789	520602627	/nfs/dbraw/zinc/60/26/27/520602627.db2.gz	NSABSGAHJPSGTN-IBGZPJMESA-N	1	0	432.973	4.712	50	30		IJEARO
CCOC(=O)[C@@]1(CCc2ccccc2)CCC[N@H+](Cc2ccc(C#CC(C)(C)O)s2)C1	ZINC000055271639	521180130	/nfs/dbraw/zinc/18/01/30/521180130.db2.gz	XPTPHHDLOYGETJ-AREMUKBSSA-N	1	0	439.621	4.649	50	30		IJEARO
CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C[NH2+]C(C)(C)CC	ZINC000082107508	521372894	/nfs/dbraw/zinc/37/28/94/521372894.db2.gz	RCRQCEQDQZGWSB-UHFFFAOYSA-N	1	0	434.558	4.975	50	30		IJEARO
Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCC[N@H+](Cc4cc(C#CCO)cs4)C3)c2)c1	ZINC000012431922	524109534	/nfs/dbraw/zinc/10/95/34/524109534.db2.gz	RXZKKQRPCJMEKF-XMMPIXPASA-N	1	0	444.600	4.918	50	30		IJEARO
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12	ZINC000012870744	526108869	/nfs/dbraw/zinc/10/88/69/526108869.db2.gz	FLCVPFHJPVPDPQ-CYHDGQBASA-N	1	0	448.607	4.970	50	30	biogenic	IJEARO
O=C(Nc1ccc(Cl)cc1)[C@H]1c2cccc[n+]2CC(=O)N1c1ccc(Cl)c(Cl)c1	ZINC000013367027	527179984	/nfs/dbraw/zinc/17/99/84/527179984.db2.gz	GTISJZQNCLIVMN-HXUWFJFHSA-O	1	0	447.729	4.661	50	30		IJEARO
OC1(CC#CC[N+]2(Cc3ccccc3Cl)CCOCC2)c2ccccc2-c2ccccc21	ZINC000001781771	527507112	/nfs/dbraw/zinc/50/71/12/527507112.db2.gz	YJXVSSWGMWTTNU-UHFFFAOYSA-N	1	0	444.982	4.997	50	30		IJEARO
Cc1cc(OCC(=O)ONC(=[NH2+])Cc2cccc3ccccc32)cc(C)c1Br	ZINC000009907360	556316388	/nfs/dbraw/zinc/31/63/88/556316388.db2.gz	YJZMFUPMQHUHMN-UHFFFAOYSA-N	1	0	441.325	4.656	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Cl)c1	ZINC000019973799	556956495	/nfs/dbraw/zinc/95/64/95/556956495.db2.gz	ASWRJOXJCNQXMX-FQEVSTJZSA-N	1	0	430.932	4.552	50	30		IJEARO
C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022066510	563025481	/nfs/dbraw/zinc/02/54/81/563025481.db2.gz	KQWVAUSXZDRQPZ-UMTXDNHDSA-N	1	0	449.639	4.847	50	30	in-vitro	IJEARO
Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCC[N@H+](Cc2ccc(C#CC(C)(C)O)s2)C1	ZINC000014980408	568827848	/nfs/dbraw/zinc/82/78/48/568827848.db2.gz	FLSYLIURCYTTJC-IBGZPJMESA-N	1	0	442.600	4.949	50	30		IJEARO
O=C(c1ccc(Cl)s1)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096309794	569392431	/nfs/dbraw/zinc/39/24/31/569392431.db2.gz	PECDPAHWFYPDCL-NRFANRHFSA-N	1	0	429.977	4.650	50	30	biogenic	IJEARO
Cc1cccc(NC(=O)N2CC[C@@]3(C2)Nc2cccnc2[NH+]=C3NCc2ccccc2)c1	ZINC000096309986	569392584	/nfs/dbraw/zinc/39/25/84/569392584.db2.gz	FZFXIECWLZBALS-VWLOTQADSA-N	1	0	426.524	4.503	50	30	biogenic	IJEARO
CSc1ccc(NC(=O)N2CC[C@@]3(C2)Nc2cccnc2[NH+]=C3NC2CCCC2)cc1	ZINC000096310040	569392663	/nfs/dbraw/zinc/39/26/63/569392663.db2.gz	FLMYJQQITJJISH-QHCPKHFHSA-N	1	0	436.585	4.659	50	30	biogenic	IJEARO
CCOC(=O)c1c(CSc2nc(C)cc(C)c2C#N)oc2ccc(O)c(C[NH+](C)C)c21	ZINC000008892464	569483433	/nfs/dbraw/zinc/48/34/33/569483433.db2.gz	XPJROSVEFDGAFS-UHFFFAOYSA-N	1	0	439.537	4.553	50	30		IJEARO
Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C3CCCCC3)CC2)c1CCC#N	ZINC000004042495	132268888	/nfs/dbraw/zinc/26/88/88/132268888.db2.gz	ZNIKVSZMDYTDTA-UHFFFAOYSA-N	1	0	426.568	4.578	50	30		IJEARO
C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2Cl)=NO1	ZINC000036146579	518987586	/nfs/dbraw/zinc/98/75/86/518987586.db2.gz	DTBGMLRLVKGLJD-PMACEKPBSA-N	1	0	449.378	4.552	50	30		IJEARO
C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1	ZINC000036306494	518992051	/nfs/dbraw/zinc/99/20/51/518992051.db2.gz	PKVUGGAUXLHVNB-HSZRJFAPSA-N	1	0	449.595	4.963	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1	ZINC000020189124	520602510	/nfs/dbraw/zinc/60/25/10/520602510.db2.gz	AOECPJWGWUEWSG-OAQYLSRUSA-N	1	0	426.944	4.650	50	30		IJEARO
C[N+](C)(CC(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000002165326	555751424	/nfs/dbraw/zinc/75/14/24/555751424.db2.gz	ULDWEBBDBAXNKZ-UHFFFAOYSA-O	1	0	449.280	4.666	50	30		IJEARO
O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1	ZINC000019682515	556841722	/nfs/dbraw/zinc/84/17/22/556841722.db2.gz	IWGKZMLRJNEDEM-WGOQTCKBSA-N	1	0	432.911	4.970	50	30		IJEARO
O=[N+]([O-])c1cc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)ccc1Cl	ZINC000019807938	556918339	/nfs/dbraw/zinc/91/83/39/556918339.db2.gz	OUAAZFLOWQCWRL-WGOQTCKBSA-N	1	0	432.911	4.970	50	30		IJEARO
Cc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](C(O)(c2ccccc2)c2ccccc2)C3)cc1	ZINC000001822762	568741662	/nfs/dbraw/zinc/74/16/62/568741662.db2.gz	IZYDWLVXOGGYNX-VTIINTLQSA-N	1	0	426.580	4.970	50	30		IJEARO
C=C(Cl)Cn1c2cc3c(cc2cc(C[N@H+]2CC=C(c4ccccc4)CC2)c1=O)OCO3	ZINC000014983189	568827609	/nfs/dbraw/zinc/82/76/09/568827609.db2.gz	LGRIKFGJNSBYBF-UHFFFAOYSA-N	1	0	434.923	4.772	50	30		IJEARO
C/C=C1/C[N@+]2(CC(=O)c3ccc(OC)cc3)CC[C@]34c5ccccc5NC3=C(C=O)[C@H]1C[C@@H]42	ZINC000524731671	569126650	/nfs/dbraw/zinc/12/66/50/569126650.db2.gz	GTQAVIPQANKOIJ-MUZJVJPCSA-O	1	0	441.551	4.913	50	30	biogenic	IJEARO
CCCc1cc(N2CC[NH+](CCOc3ccccc3)CC2)n2c3ccccc3nc2c1C#N	ZINC000019809143	569329804	/nfs/dbraw/zinc/32/98/04/569329804.db2.gz	FMSPDGUVHSBUOQ-UHFFFAOYSA-N	1	0	439.563	4.513	50	30		IJEARO
O=C(Nc1cc(F)cc(F)c1)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096309844	569392511	/nfs/dbraw/zinc/39/25/11/569392511.db2.gz	ZGNZBCJOLZOSGE-QHCPKHFHSA-N	1	0	440.498	4.605	50	30	biogenic	IJEARO
O=C(Nc1ccc(Cl)cc1F)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096310044	569392560	/nfs/dbraw/zinc/39/25/60/569392560.db2.gz	BXRIRQMNVZGXBB-QFIPXVFZSA-N	1	0	442.926	4.729	50	30	biogenic	IJEARO
COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2	ZINC000004028338	569458252	/nfs/dbraw/zinc/45/82/52/569458252.db2.gz	NLHLDHDELFUZNZ-XMHHWPDXSA-N	1	0	426.577	4.995	50	30	biogenic	IJEARO
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000008894767	569483750	/nfs/dbraw/zinc/48/37/50/569483750.db2.gz	YISNYMCMCVRRRH-AYWGPLOBSA-N	1	0	446.547	4.714	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12	ZINC000008918444	569486293	/nfs/dbraw/zinc/48/62/93/569486293.db2.gz	WXTDWTMLFMQYPE-MXCHMSEPSA-N	1	0	444.015	4.938	50	30	biogenic	IJEARO
CC1(C)Cc2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c(C#N)cc2CO1	ZINC000013592875	132351483	/nfs/dbraw/zinc/35/14/83/132351483.db2.gz	OBZBAQKUQOWMBG-UHFFFAOYSA-N	1	0	438.575	4.716	50	30		IJEARO
C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)CC1	ZINC000012712848	518642396	/nfs/dbraw/zinc/64/23/96/518642396.db2.gz	TWRIRTDCPXTFHQ-HXUWFJFHSA-N	1	0	448.567	4.804	50	30		IJEARO
C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)CC1	ZINC000012241585	518643766	/nfs/dbraw/zinc/64/37/66/518643766.db2.gz	YVQQZIFLHJAGKE-QTEQDKRBSA-N	1	0	438.641	4.925	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@H]12	ZINC000061992828	518662691	/nfs/dbraw/zinc/66/26/91/518662691.db2.gz	YNCPTBSBAATVIL-MXCHMSEPSA-N	1	0	429.004	4.776	50	30	biogenic	IJEARO
COc1ccc(CC[NH2+]CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	ZINC000006005366	523973782	/nfs/dbraw/zinc/97/37/82/523973782.db2.gz	UPKQNCPKPOLASS-SANMLTNESA-N	1	0	440.584	4.751	50	30	world	IJEARO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]312	ZINC000035363872	524226465	/nfs/dbraw/zinc/22/64/65/524226465.db2.gz	MGHKTKFVTLEAEQ-OOZCZYHYSA-N	1	0	441.999	4.955	50	30	biogenic	IJEARO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1	ZINC000019923306	556944256	/nfs/dbraw/zinc/94/42/56/556944256.db2.gz	FADHKGSLDJYWCE-XMMPIXPASA-N	1	0	449.595	4.952	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)cc1	ZINC000020135177	556988140	/nfs/dbraw/zinc/98/81/40/556988140.db2.gz	NBNPFIDEIRQQRQ-HXUWFJFHSA-N	1	0	430.932	4.552	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Cl)c1	ZINC000020255433	557003819	/nfs/dbraw/zinc/00/38/19/557003819.db2.gz	VAMURWKGDLJNOA-NRFANRHFSA-N	1	0	426.944	4.650	50	30		IJEARO
COc1ccc([C@H](C[NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)N2CCCCC2)cc1	ZINC000022928660	557049016	/nfs/dbraw/zinc/04/90/16/557049016.db2.gz	FINFMZMNVABIIT-SANMLTNESA-N	1	0	443.595	4.789	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000102728157	557370632	/nfs/dbraw/zinc/37/06/32/557370632.db2.gz	AUBOCHNEOREIQI-MRJHHRETSA-N	1	0	440.609	4.809	50	30		IJEARO
COc1ccc([C@@H]2C[C@](O)(C#Cc3ccccc3)[C@@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1	ZINC000004133164	568803801	/nfs/dbraw/zinc/80/38/01/568803801.db2.gz	HMDKFBMFWMDKHX-QGQKXLEHSA-N	1	0	427.544	4.898	50	30		IJEARO
C=CCOc1ccccc1C[NH+]1CCC(n2nccc2NC(=O)c2ccccc2OC)CC1	ZINC000012052017	568821317	/nfs/dbraw/zinc/82/13/17/568821317.db2.gz	AZISBOTYTHGLBJ-UHFFFAOYSA-N	1	0	446.551	4.546	50	30		IJEARO
C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC	ZINC000169677994	568990600	/nfs/dbraw/zinc/99/06/00/568990600.db2.gz	CNVNWVGJKBALJK-XUZZJYLKSA-N	1	0	447.579	4.584	50	30		IJEARO
CN1CCN(N=C2CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC=C(C6=CC(=O)OC6)[C@@]5(C)CC[C@@H]43)C2)CC1	ZINC000253533615	569284013	/nfs/dbraw/zinc/28/40/13/569284013.db2.gz	ODDWMTINKZQETM-SUOHBNLDSA-N	1	0	449.639	4.572	50	30	biogenic	IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000020029377	569332491	/nfs/dbraw/zinc/33/24/91/569332491.db2.gz	QBNHKLZUVOKEDD-OAQYLSRUSA-N	1	0	426.944	4.569	50	30		IJEARO
O=C(c1ccc(Cl)s1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096309719	569392306	/nfs/dbraw/zinc/39/23/06/569392306.db2.gz	XPHLLCIYNYSYCY-UHFFFAOYSA-N	1	0	429.977	4.650	50	30	biogenic	IJEARO
O=C(Nc1ccccc1Cl)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096309830	569392396	/nfs/dbraw/zinc/39/23/96/569392396.db2.gz	JBUGMVLZCYZNMC-QHCPKHFHSA-N	1	0	438.963	4.980	50	30	biogenic	IJEARO
C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC	ZINC000036308422	518303695	/nfs/dbraw/zinc/30/36/95/518303695.db2.gz	CNVNWVGJKBALJK-URXFXBBRSA-N	1	0	447.579	4.584	50	30		IJEARO
C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C1CC1	ZINC000036306452	518985608	/nfs/dbraw/zinc/98/56/08/518985608.db2.gz	UJJDFKJPEGAFQS-QHCPKHFHSA-N	1	0	447.579	4.716	50	30		IJEARO
CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=[NH2+])Nc3ccccc3)C2=O)cc1	ZINC000013574392	520104570	/nfs/dbraw/zinc/10/45/70/520104570.db2.gz	YXIOERKBSSIEMP-FQEVSTJZSA-N	1	0	425.554	4.657	50	30		IJEARO
CCOC(=O)[C@]1(CCc2ccccc2)CCC[N@H+](Cc2ccc(C#CC(C)(C)O)s2)C1	ZINC000055271637	521353137	/nfs/dbraw/zinc/35/31/37/521353137.db2.gz	XPTPHHDLOYGETJ-SANMLTNESA-N	1	0	439.621	4.649	50	30		IJEARO
C[C@H](NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2)c1ccccc1	ZINC000012856669	524976769	/nfs/dbraw/zinc/97/67/69/524976769.db2.gz	JQCVUKBJLQLUPV-INIZCTEOSA-N	1	0	448.617	4.639	50	30		IJEARO
O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Cl)cc1	ZINC000015974041	527195309	/nfs/dbraw/zinc/19/53/09/527195309.db2.gz	LQQOBBBJCBSRCF-UHFFFAOYSA-N	1	0	430.359	4.699	50	30		IJEARO
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000020171003	556994892	/nfs/dbraw/zinc/99/48/92/556994892.db2.gz	VXDIALUPDBOOKO-XMMPIXPASA-N	1	0	448.563	4.515	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1	ZINC000020255435	557003683	/nfs/dbraw/zinc/00/36/83/557003683.db2.gz	VAMURWKGDLJNOA-OAQYLSRUSA-N	1	0	426.944	4.650	50	30		IJEARO
CCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(C#N)cc1	ZINC000004928446	557408975	/nfs/dbraw/zinc/40/89/75/557408975.db2.gz	ZIGDWFCAJPYQOY-UHFFFAOYSA-N	1	0	429.564	4.943	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCN(c5cccc(OC)c5)[C@H](C)C4)[C@H]3C[C@@H]12	ZINC000035361001	568880496	/nfs/dbraw/zinc/88/04/96/568880496.db2.gz	QJALQDMFCVLXKM-XJJWBQLWSA-N	1	0	438.612	4.520	50	30	biogenic	IJEARO
C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1	ZINC000169677853	568990153	/nfs/dbraw/zinc/99/01/53/568990153.db2.gz	LJSRIWKWPPRQOD-XMMPIXPASA-N	1	0	449.595	4.754	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000020130218	569335302	/nfs/dbraw/zinc/33/53/02/569335302.db2.gz	JBGQLNYTRDERDY-FQEVSTJZSA-N	1	0	447.362	4.914	50	30		IJEARO
C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3SCc3ccc(C#N)cc3)cc2)CC1	ZINC000008710551	569470915	/nfs/dbraw/zinc/47/09/15/569470915.db2.gz	SPWHBFGOIIIZPH-UHFFFAOYSA-N	1	0	442.588	4.855	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12	ZINC000008764306	569474633	/nfs/dbraw/zinc/47/46/33/569474633.db2.gz	KWBZASDHYSHVQB-HHEFNYPUSA-N	1	0	425.569	4.634	50	30	biogenic	IJEARO
C=C(C)C[N@@H+](CC)Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1	ZINC000012281547	518600349	/nfs/dbraw/zinc/60/03/49/518600349.db2.gz	MJBOEDVUCNKBDX-DEOSSOPVSA-N	1	0	449.982	4.946	50	30		IJEARO
C=CCn1cc(C[NH+]2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)c(C)n1	ZINC000012437939	519278010	/nfs/dbraw/zinc/27/80/10/519278010.db2.gz	NJYHQVYNAYINQZ-UHFFFAOYSA-N	1	0	444.579	4.904	50	30		IJEARO
CC(C)Oc1cccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)c1	ZINC000055072889	519782506	/nfs/dbraw/zinc/78/25/06/519782506.db2.gz	ZSTHWZOORCUSNL-HXUWFJFHSA-N	1	0	425.594	4.753	50	30		IJEARO
CCOc1ccc(NC(=S)C(C(=O)c2ccc(C)cc2)[n+]2ccc(CCCO)cc2)cc1	ZINC000009539717	521032520	/nfs/dbraw/zinc/03/25/20/521032520.db2.gz	BBFKOYZUMPSHLS-UHFFFAOYSA-O	1	0	449.596	4.657	50	30		IJEARO
Cc1ccc(C2=NN(C(=O)C[n+]3ccc(Cc4ccccc4)cc3)[C@@H](c3ccco3)C2)cc1	ZINC000048303712	524232517	/nfs/dbraw/zinc/23/25/17/524232517.db2.gz	QQNOVQATFFYCPQ-AREMUKBSSA-N	1	0	436.535	4.844	50	30		IJEARO
COc1ccc(OC)c(C(=O)C[n+]2c3cc(C(F)(F)F)ccc3n3c2CCCCC3)c1	ZINC000015953174	524804131	/nfs/dbraw/zinc/80/41/31/524804131.db2.gz	OZCHUDLUNGZCRU-UHFFFAOYSA-N	1	0	433.450	4.574	50	30		IJEARO
O=C(c1ccc([N+](=O)[O-])cc1)C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1	ZINC000009403870	555583746	/nfs/dbraw/zinc/58/37/46/555583746.db2.gz	PYMYRZUXVUDNKB-UHFFFAOYSA-O	1	0	444.439	4.535	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1	ZINC000017162226	556670816	/nfs/dbraw/zinc/67/08/16/556670816.db2.gz	DCGVGTNDKNLKIE-OAQYLSRUSA-N	1	0	426.944	4.569	50	30		IJEARO
CCCCCCCCCCOC(=O)C[N+](C)(C)CCCNC(=O)c1ccc(OC)cc1	ZINC000097949429	556840321	/nfs/dbraw/zinc/84/03/21/556840321.db2.gz	WWYLUJVYCBDBBT-UHFFFAOYSA-O	1	0	435.629	4.575	50	30		IJEARO
CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000020133284	556987723	/nfs/dbraw/zinc/98/77/23/556987723.db2.gz	DVVSCVSHEMUBDU-QHCPKHFHSA-N	1	0	432.520	4.696	50	30		IJEARO
COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1C)[N@+](C)(Cc1ccccc1)CC3)OCO2	ZINC000247639623	557162712	/nfs/dbraw/zinc/16/27/12/557162712.db2.gz	GKJIFNWAKLZNLW-GIGWZHCTSA-O	1	0	445.539	4.615	50	30	biogenic	IJEARO
C[N@@H+]1CCC[C@@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000083877864	568784309	/nfs/dbraw/zinc/78/43/09/568784309.db2.gz	FRWBENNIVCMOIL-CVDCTZTESA-N	1	0	446.469	4.777	50	30		IJEARO
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](CC)CC)c1	ZINC000002431173	569303313	/nfs/dbraw/zinc/30/33/13/569303313.db2.gz	CMSASZSHCIMRAZ-DEOSSOPVSA-N	1	0	446.547	4.635	50	30		IJEARO
COc1ccc(C(=O)/C=C\c2cn(C[C@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1	ZINC000096498689	569400910	/nfs/dbraw/zinc/40/09/10/569400910.db2.gz	SFTBTYLQZYDNTR-MGYADMTCSA-N	1	0	432.564	4.783	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12	ZINC000012866668	518661902	/nfs/dbraw/zinc/66/19/02/518661902.db2.gz	WXTDWTMLFMQYPE-LEKAPFLCSA-N	1	0	444.015	4.938	50	30	biogenic	IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000013550464	520660717	/nfs/dbraw/zinc/66/07/17/520660717.db2.gz	SJLQBAKEHSSHNZ-NRFANRHFSA-N	1	0	440.609	4.966	50	30		IJEARO
COc1ccc(-c2c[n+](CC(=O)Nc3ccc(Oc4ccccc4)cc3)c3n2CCC3)cc1	ZINC000016956492	523081536	/nfs/dbraw/zinc/08/15/36/523081536.db2.gz	MALPAQFTHFMIEY-UHFFFAOYSA-O	1	0	440.523	4.828	50	30		IJEARO
CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1	ZINC000012711683	523203492	/nfs/dbraw/zinc/20/34/92/523203492.db2.gz	FCINJIMQCGNKBO-OAQYLSRUSA-N	1	0	445.072	4.910	50	30		IJEARO
COc1ccc(CC[NH2+]CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	ZINC000013492624	523973914	/nfs/dbraw/zinc/97/39/14/523973914.db2.gz	UPKQNCPKPOLASS-AREMUKBSSA-N	1	0	440.584	4.751	50	30	world	IJEARO
Cc1ccc(C2=NN(C(=O)C[n+]3ccc(Cc4ccccc4)cc3)[C@H](c3ccco3)C2)cc1	ZINC000048303710	524232822	/nfs/dbraw/zinc/23/28/22/524232822.db2.gz	QQNOVQATFFYCPQ-SANMLTNESA-N	1	0	436.535	4.844	50	30		IJEARO
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000013551266	526021945	/nfs/dbraw/zinc/02/19/45/526021945.db2.gz	PBVULEZWBQTRCN-HXUWFJFHSA-N	1	0	447.362	4.832	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000019582291	556820215	/nfs/dbraw/zinc/82/02/15/556820215.db2.gz	HPFDALMCJKWKQF-KRWDZBQOSA-N	1	0	439.364	4.585	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(C)cc1	ZINC000019864163	556934262	/nfs/dbraw/zinc/93/42/62/556934262.db2.gz	XZGVCPKOXDLMTB-DEOSSOPVSA-N	1	0	434.580	4.922	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)o1	ZINC000019973776	556956536	/nfs/dbraw/zinc/95/65/36/556956536.db2.gz	AAOJOBRZBNQXNK-HXUWFJFHSA-N	1	0	430.932	4.552	50	30		IJEARO
C=CCOC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000104983179	568623892	/nfs/dbraw/zinc/62/38/92/568623892.db2.gz	CMAYANNPZMFRJI-FGZHOGPDSA-N	1	0	449.378	4.552	50	30		IJEARO
Cc1cc(F)ccc1NC(=O)CC[C@H]1CCC[N@H+](Cc2ccc(C#CC(C)(C)O)s2)C1	ZINC000014980411	568827906	/nfs/dbraw/zinc/82/79/06/568827906.db2.gz	FLSYLIURCYTTJC-LJQANCHMSA-N	1	0	442.600	4.949	50	30		IJEARO
CN1CCN(N=C2CC[C@@]3(C)[C@H](CC[C@@H]4C5=CC=C(C6=CC(=O)OC6)[C@@]5(C)CC[C@@H]43)C2)CC1	ZINC000253533614	569284057	/nfs/dbraw/zinc/28/40/57/569284057.db2.gz	ODDWMTINKZQETM-RDGDOILBSA-N	1	0	449.639	4.572	50	30	biogenic	IJEARO
CCC[N@H+](CC)C[C@@H](C)NC(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1	ZINC000328596496	569317851	/nfs/dbraw/zinc/31/78/51/569317851.db2.gz	WPHLSFAQXCMEDD-LJQANCHMSA-N	1	0	433.662	4.995	50	30		IJEARO
CSc1ccc(NC(=O)N2CC[C@]3(C2)Nc2cccnc2[NH+]=C3NC2CCCC2)cc1	ZINC000096310039	569392604	/nfs/dbraw/zinc/39/26/04/569392604.db2.gz	FLMYJQQITJJISH-HSZRJFAPSA-N	1	0	436.585	4.659	50	30	biogenic	IJEARO
COc1ccc([C@@H](CNC(=O)c2ccccc2-c2ccccc2C#N)[NH+]2CCCC2)cc1	ZINC000008735922	569472627	/nfs/dbraw/zinc/47/26/27/569472627.db2.gz	XOFMOFMSZUKWNN-AREMUKBSSA-N	1	0	425.532	4.801	50	30		IJEARO
C#CCN(C(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1)C1CCCCC1	ZINC000012442581	518253897	/nfs/dbraw/zinc/25/38/97/518253897.db2.gz	GIYKTTAZZSYATM-UHFFFAOYSA-N	1	0	431.580	4.533	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@H]12	ZINC000061992831	518661419	/nfs/dbraw/zinc/66/14/19/518661419.db2.gz	YNCPTBSBAATVIL-FYEJASGKSA-N	1	0	429.004	4.776	50	30	biogenic	IJEARO
C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]CCC(=O)OC	ZINC000012660240	518662858	/nfs/dbraw/zinc/66/28/58/518662858.db2.gz	YZOYYAGAGOZILB-UQNNCVIOSA-N	1	0	445.600	4.817	50	30	biogenic	IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCN(c5ccc(OC)cc5)[C@@H](C)C4)[C@H]3C[C@H]12	ZINC000061992874	518663885	/nfs/dbraw/zinc/66/38/85/518663885.db2.gz	NXYQZNKEFFIDPK-IGKJQPKHSA-N	1	0	438.612	4.520	50	30	biogenic	IJEARO
C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1	ZINC000036315996	518715753	/nfs/dbraw/zinc/71/57/53/518715753.db2.gz	CDTFSQLLGVDMQY-HSZRJFAPSA-N	1	0	449.595	4.963	50	30		IJEARO
C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C(C)C	ZINC000036316030	518986301	/nfs/dbraw/zinc/98/63/01/518986301.db2.gz	WPVDFAKUJMOHSC-QHCPKHFHSA-N	1	0	449.595	4.962	50	30		IJEARO
CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)s1	ZINC000012476453	519329197	/nfs/dbraw/zinc/32/91/97/519329197.db2.gz	CHNDWBVXUPYHJS-GOSISDBHSA-N	1	0	428.573	4.641	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1Cl	ZINC000013617933	520654229	/nfs/dbraw/zinc/65/42/29/520654229.db2.gz	GORRAJAFVGSUAJ-PQIDUSIDSA-N	1	0	438.955	4.660	50	30		IJEARO
COc1ccc(C[NH2+][C@](C)(CNC(=O)OC(C)(C)C)CC(C)C)cc1OCCCC#N	ZINC000089802396	524096167	/nfs/dbraw/zinc/09/61/67/524096167.db2.gz	OCDQDRTYEDCPHF-DEOSSOPVSA-N	1	0	433.593	4.797	50	30		IJEARO
COc1ccc(NC(=S)C(C(=O)c2ccccc2Br)[n+]2ccccc2)cc1	ZINC000020834529	524379697	/nfs/dbraw/zinc/37/96/97/524379697.db2.gz	CXFPORASHPLEHN-UHFFFAOYSA-O	1	0	442.358	4.796	50	30		IJEARO
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	ZINC000082051424	525345953	/nfs/dbraw/zinc/34/59/53/525345953.db2.gz	QCNKAZWHIYYSCC-WIAZEZMVSA-N	1	0	441.999	4.956	50	30	biogenic	IJEARO
Cc1c(C)n(Cc2ccco2)c(NC(=O)C[NH2+][C@@H](C)c2ccc3c(c2)CCCC3)c1C#N	ZINC000012913355	525685939	/nfs/dbraw/zinc/68/59/39/525685939.db2.gz	OHRITKITJDEREF-SFHVURJKSA-N	1	0	430.552	4.786	50	30		IJEARO
CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000096294916	557194344	/nfs/dbraw/zinc/19/43/44/557194344.db2.gz	VZUXUDFACAQOEH-HSZRJFAPSA-N	1	0	429.520	4.675	50	30		IJEARO
COc1cccc([C@@H](CNC(=O)c2ccnc(-c3ccccc3)c2[N+](=O)[O-])[NH+]2CCCC2)c1	ZINC000328592242	557805823	/nfs/dbraw/zinc/80/58/23/557805823.db2.gz	XMFGCLAIVQLOBZ-JOCHJYFZSA-N	1	0	446.507	4.807	50	30		IJEARO
COc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CC[NH+](C3CCCCC3)CC2)cc1	ZINC000015729088	568813304	/nfs/dbraw/zinc/81/33/04/568813304.db2.gz	LYOPXIJSOVHWEA-UHFFFAOYSA-N	1	0	448.611	4.871	50	30		IJEARO
C[NH+](C)C[C@@H](CNC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccc(Cl)cc1	ZINC000328592019	569317213	/nfs/dbraw/zinc/31/72/13/569317213.db2.gz	NYWKODFAZWCDSR-OAHLLOKOSA-N	1	0	436.339	4.593	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1	ZINC000020150063	569336345	/nfs/dbraw/zinc/33/63/45/569336345.db2.gz	NSYDEJHLMLRBKO-NRFANRHFSA-N	1	0	438.911	4.616	50	30		IJEARO
N#Cc1ccc(Cl)cc1NC(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000096301050	569392093	/nfs/dbraw/zinc/39/20/93/569392093.db2.gz	GNVQADBJXCJCES-UHFFFAOYSA-N	1	0	444.966	4.557	50	30		IJEARO
N#CCn1cc[n+](CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)c1	ZINC000003168567	569441145	/nfs/dbraw/zinc/44/11/45/569441145.db2.gz	IMMZIRCXOJCFQE-UHFFFAOYSA-N	1	0	431.456	4.584	50	30		IJEARO
CN(CCC#N)c1ccc(C[NH2+]CCSc2ncc(C(F)(F)F)cc2Cl)cc1	ZINC000008707030	569470583	/nfs/dbraw/zinc/47/05/83/569470583.db2.gz	BNXUPXAUCWYUOR-UHFFFAOYSA-N	1	0	428.911	4.986	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12	ZINC000012896946	518661964	/nfs/dbraw/zinc/66/19/64/518661964.db2.gz	KWBZASDHYSHVQB-JJMAVDFTSA-N	1	0	425.569	4.634	50	30	biogenic	IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@@H]12	ZINC000012874013	518662096	/nfs/dbraw/zinc/66/20/96/518662096.db2.gz	KWBZASDHYSHVQB-ZJCPUWJZSA-N	1	0	425.569	4.634	50	30	biogenic	IJEARO
C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C	ZINC000036308081	518993128	/nfs/dbraw/zinc/99/31/28/518993128.db2.gz	UCVAHBPUYLOFQB-HSZRJFAPSA-N	1	0	449.595	4.901	50	30		IJEARO
COc1ccc(Br)cc1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1	ZINC000019849099	556930370	/nfs/dbraw/zinc/93/03/70/556930370.db2.gz	HOBNTFNZPXCDJA-PCLIKHOPSA-N	1	0	438.369	4.763	50	30		IJEARO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccn1	ZINC000019923297	556944319	/nfs/dbraw/zinc/94/43/19/556944319.db2.gz	IKKQXWCHOSJGBZ-DEOSSOPVSA-N	1	0	449.595	4.952	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000102728153	557370497	/nfs/dbraw/zinc/37/04/97/557370497.db2.gz	AUBOCHNEOREIQI-JBCNATCCSA-N	1	0	440.609	4.809	50	30		IJEARO
CC(=NOCc1nc2c3c4c(sc3ncn2n1)C(C)(C)[NH2+]C(C)(C)C4)c1ccc(C)cc1	ZINC000000846164	557829304	/nfs/dbraw/zinc/82/93/04/557829304.db2.gz	XSAGUYFAUDEGKH-UHFFFAOYSA-N	1	0	448.596	4.748	50	30		IJEARO
CC[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCCN(CCc2cccc(F)c2)C1	ZINC000020206813	568855865	/nfs/dbraw/zinc/85/58/65/568855865.db2.gz	PTXVBTPRRDCKBR-JOCHJYFZSA-N	1	0	442.644	4.786	50	30		IJEARO
Oc1ccc(Br)cc1C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1	ZINC000239203342	568910750	/nfs/dbraw/zinc/91/07/50/568910750.db2.gz	SEDLFKFFXOJHFA-UHFFFAOYSA-N	1	0	448.364	4.876	50	30		IJEARO
CCOc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+]3CCCCC3)c3ccccc23)cc1	ZINC000020439371	569365692	/nfs/dbraw/zinc/36/56/92/569365692.db2.gz	ARJATSLOOVMPBD-MEWQITQSSA-N	1	0	432.564	4.783	50	30		IJEARO
COc1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+](C)C)cc1	ZINC000028405387	569409917	/nfs/dbraw/zinc/40/99/17/569409917.db2.gz	JBMCMFOEIICMCK-HXUWFJFHSA-N	1	0	426.904	4.502	50	30		IJEARO
C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C	ZINC000036345870	518310695	/nfs/dbraw/zinc/31/06/95/518310695.db2.gz	KXFUWIIKEAKXCX-XMMPIXPASA-N	1	0	447.579	4.503	50	30		IJEARO
C=C(C)C[NH+]1CCN(c2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n32)CC1	ZINC000055453936	518606920	/nfs/dbraw/zinc/60/69/20/518606920.db2.gz	WQPNFABVYOEIDZ-UHFFFAOYSA-N	1	0	435.575	4.957	50	30		IJEARO
C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]CCC(=O)OC	ZINC000012660241	518665918	/nfs/dbraw/zinc/66/59/18/518665918.db2.gz	YZOYYAGAGOZILB-ZNXSLFQVSA-N	1	0	445.600	4.817	50	30	biogenic	IJEARO
C=CCC(O)(CC=C)C[NH2+]C1CCN(c2cccc(NC(=O)CC3CCCC3)c2)CC1	ZINC000014980403	518688473	/nfs/dbraw/zinc/68/84/73/518688473.db2.gz	SFBKIAQCCQRTJY-UHFFFAOYSA-N	1	0	425.617	4.647	50	30		IJEARO
C=CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N(CC)CC	ZINC000036248929	518983152	/nfs/dbraw/zinc/98/31/52/518983152.db2.gz	HPTDTPLSOVLANW-QFIPXVFZSA-N	1	0	429.605	4.599	50	30		IJEARO
C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)Cc1ccccc1	ZINC000036156245	518993806	/nfs/dbraw/zinc/99/38/06/518993806.db2.gz	BDTNETPEFKLYLV-XMMPIXPASA-N	1	0	447.579	4.508	50	30		IJEARO
CCN1CC[NH+](C2(CNc3oc(-c4ccc(Cl)cc4)nc3C#N)CCCCC2)CC1	ZINC000032593618	556406609	/nfs/dbraw/zinc/40/66/09/556406609.db2.gz	ATKSTEUGAFQWKK-UHFFFAOYSA-N	1	0	427.980	4.619	50	30		IJEARO
Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(C)cc4)n4c3CCC4)n2)cc1	ZINC000016996019	556652509	/nfs/dbraw/zinc/65/25/09/556652509.db2.gz	ZMZSIRDSBIZNSA-UHFFFAOYSA-O	1	0	429.569	4.768	50	30		IJEARO
Oc1ccc(Br)cc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1	ZINC000019682324	556841833	/nfs/dbraw/zinc/84/18/33/556841833.db2.gz	SEDLFKFFXOJHFA-WGOQTCKBSA-N	1	0	448.364	4.876	50	30		IJEARO
CCOc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CC[NH+](C3CCCCC3)CC2)cc1	ZINC000032946228	557317818	/nfs/dbraw/zinc/31/78/18/557317818.db2.gz	GHTGCZZGWDAARN-UHFFFAOYSA-N	1	0	448.611	4.952	50	30		IJEARO
CCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)Nc3ccc(F)cc3)CC2)CC1	ZINC000102992039	557415694	/nfs/dbraw/zinc/41/56/94/557415694.db2.gz	PXADRNGQUFPCAM-UHFFFAOYSA-N	1	0	431.596	4.828	50	30		IJEARO
Cc1ccc(C(=O)C[N+]23CCC(CC2)[C@H](C(O)(c2ccccc2)c2ccccc2)C3)cc1	ZINC000001822761	568915698	/nfs/dbraw/zinc/91/56/98/568915698.db2.gz	IZYDWLVXOGGYNX-DLPZQXBVSA-N	1	0	426.580	4.970	50	30		IJEARO
CCOc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+]3CCCCC3)c3ccccc23)cc1	ZINC000020439367	569365754	/nfs/dbraw/zinc/36/57/54/569365754.db2.gz	ARJATSLOOVMPBD-UXZSZYKQSA-N	1	0	432.564	4.783	50	30		IJEARO
COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2	ZINC000004028339	569458284	/nfs/dbraw/zinc/45/82/84/569458284.db2.gz	NLHLDHDELFUZNZ-KSDPHVGKSA-N	1	0	426.577	4.995	50	30	biogenic	IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000009271270	569517747	/nfs/dbraw/zinc/51/77/47/569517747.db2.gz	PZXHRQKXKSZXBQ-NXLSWJSLSA-N	1	0	434.580	4.964	50	30		IJEARO
CCCCCCCCCCC[N+](C)(C)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000101012352	569588167	/nfs/dbraw/zinc/58/81/67/569588167.db2.gz	JPHFEPMYOUTCSU-UHFFFAOYSA-O	1	0	440.674	4.531	50	30		IJEARO
C=C(Cl)Cn1c2cc3c(cc2cc(C[NH2+]Cc2cccc4ccccc42)c1=O)OCO3	ZINC000059343316	518653380	/nfs/dbraw/zinc/65/33/80/518653380.db2.gz	ZTEVXUUUNZUIID-UHFFFAOYSA-N	1	0	432.907	4.926	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12	ZINC000061992914	518661243	/nfs/dbraw/zinc/66/12/43/518661243.db2.gz	ZXKJZOJZCOHWGC-LEKAPFLCSA-N	1	0	429.004	4.776	50	30	biogenic	IJEARO
C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1	ZINC000036316061	518991488	/nfs/dbraw/zinc/99/14/88/518991488.db2.gz	BIDCQNMQIKYHDG-HSZRJFAPSA-N	1	0	449.595	4.963	50	30		IJEARO
CC(C)(O)C#Cc1ccc(C[NH2+][C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1	ZINC000012441605	519331244	/nfs/dbraw/zinc/33/12/44/519331244.db2.gz	PSWKUAXTLWIDSC-XMMPIXPASA-N	1	0	431.555	4.937	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)cc1	ZINC000020135173	520601331	/nfs/dbraw/zinc/60/13/31/520601331.db2.gz	NBNPFIDEIRQQRQ-FQEVSTJZSA-N	1	0	430.932	4.552	50	30		IJEARO
CCOC(=O)c1ccc[n+](C(C(=O)c2ccc(C)cc2)C(=S)Nc2ccccc2F)c1	ZINC000012565999	521532768	/nfs/dbraw/zinc/53/27/68/521532768.db2.gz	MZIUXDQWDKYUMN-UHFFFAOYSA-O	1	0	437.516	4.649	50	30		IJEARO
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	ZINC000082051426	525348094	/nfs/dbraw/zinc/34/80/94/525348094.db2.gz	QCNKAZWHIYYSCC-YPROMPOGSA-N	1	0	441.999	4.956	50	30	biogenic	IJEARO
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000013551264	526022446	/nfs/dbraw/zinc/02/24/46/526022446.db2.gz	PBVULEZWBQTRCN-FQEVSTJZSA-N	1	0	447.362	4.832	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1	ZINC000020149874	556990965	/nfs/dbraw/zinc/99/09/65/556990965.db2.gz	NCZPXNXTCWQMKX-NRFANRHFSA-N	1	0	438.911	4.616	50	30		IJEARO
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1	ZINC000011821545	568820816	/nfs/dbraw/zinc/82/08/16/568820816.db2.gz	NVDRGPPPXFAGKT-ZJSXRUAMSA-N	1	0	431.580	4.860	50	30		IJEARO
C/C=C1/C[N@@+]2(CC(=O)c3ccc(OC)cc3)CC[C@]34c5ccccc5NC3=C(C=O)[C@H]1C[C@@H]42	ZINC000524731670	569126642	/nfs/dbraw/zinc/12/66/42/569126642.db2.gz	GTQAVIPQANKOIJ-HDGLFZPKSA-O	1	0	441.551	4.913	50	30	biogenic	IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	ZINC000020189121	569355576	/nfs/dbraw/zinc/35/55/76/569355576.db2.gz	AOECPJWGWUEWSG-NRFANRHFSA-N	1	0	426.944	4.650	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1	ZINC000020188511	569355689	/nfs/dbraw/zinc/35/56/89/569355689.db2.gz	DHKYPQGNKKBKGL-FQEVSTJZSA-N	1	0	447.362	4.914	50	30		IJEARO
COc1ccc(NC(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC2CCCC2)c(C)c1	ZINC000096309739	569392422	/nfs/dbraw/zinc/39/24/22/569392422.db2.gz	DPWGBNYAVLWPJO-UHFFFAOYSA-N	1	0	448.571	4.644	50	30	biogenic	IJEARO
COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2	ZINC000004028340	569458281	/nfs/dbraw/zinc/45/82/81/569458281.db2.gz	NLHLDHDELFUZNZ-FUCIWNSQSA-N	1	0	426.577	4.995	50	30	biogenic	IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)C)cc1	ZINC000008986125	569494858	/nfs/dbraw/zinc/49/48/58/569494858.db2.gz	IIQGBKNQHCOHHF-ZHHPLPSFSA-N	1	0	438.568	4.865	50	30		IJEARO
Cc1ccc(OC(=O)C[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1	ZINC000025558162	569587283	/nfs/dbraw/zinc/58/72/83/569587283.db2.gz	SKIRDWGAOMXYFN-UHFFFAOYSA-N	1	0	440.361	4.846	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12	ZINC000012654630	518661317	/nfs/dbraw/zinc/66/13/17/518661317.db2.gz	RTGZNAKHJPYKJA-CDBJWCCVSA-N	1	0	439.596	4.937	50	30	biogenic	IJEARO
C=CCC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1	ZINC000036306318	518716926	/nfs/dbraw/zinc/71/69/26/518716926.db2.gz	WJJFSWDMIMKFPR-HSZRJFAPSA-N	1	0	449.595	4.963	50	30		IJEARO
C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1	ZINC000036308276	518991398	/nfs/dbraw/zinc/99/13/98/518991398.db2.gz	CFZDGKMQTCAHKK-JOCHJYFZSA-N	1	0	435.568	4.655	50	30		IJEARO
CCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)Nc3ccc(OC)cc3)CC2)CC1	ZINC000102992043	519962233	/nfs/dbraw/zinc/96/22/33/519962233.db2.gz	KYIWWEYHVPWQNC-UHFFFAOYSA-N	1	0	443.632	4.697	50	30		IJEARO
CCCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)N3CCCCC3)CC2)CC1	ZINC000102997861	519975838	/nfs/dbraw/zinc/97/58/38/519975838.db2.gz	GLRUAWCPNPMDJH-UHFFFAOYSA-N	1	0	433.681	4.843	50	30		IJEARO
CCCCCCCCCCOC(=O)C[N+](C)(C)CCCNC(=O)C(Cl)(Cl)Cl	ZINC000100705446	520020184	/nfs/dbraw/zinc/02/01/84/520020184.db2.gz	ZROQMIZKISXHPI-UHFFFAOYSA-O	1	0	446.867	4.623	50	30		IJEARO
COc1ccc(NC(=S)C(C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)cc1	ZINC000009403315	555583774	/nfs/dbraw/zinc/58/37/74/555583774.db2.gz	FTGQXMGJNIOQRS-UHFFFAOYSA-O	1	0	429.468	4.635	50	30		IJEARO
COc1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1OC	ZINC000016996011	556652362	/nfs/dbraw/zinc/65/23/62/556652362.db2.gz	QVMWTUYOKICQGH-UHFFFAOYSA-N	1	0	432.327	4.596	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)cc1	ZINC000020135481	556988436	/nfs/dbraw/zinc/98/84/36/556988436.db2.gz	OPBDCUHRDBCEEQ-QHCPKHFHSA-N	1	0	432.520	4.661	50	30		IJEARO
C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2Cl)=NO1	ZINC000104985107	568623417	/nfs/dbraw/zinc/62/34/17/568623417.db2.gz	DTBGMLRLVKGLJD-VQTJNVASSA-N	1	0	449.378	4.552	50	30		IJEARO
C[N@@H+]1CCC[C@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000083877862	568784282	/nfs/dbraw/zinc/78/42/82/568784282.db2.gz	FRWBENNIVCMOIL-XXBNENTESA-N	1	0	446.469	4.777	50	30		IJEARO
CN1CCN(N=C2CC[C@@]3(C)[C@@H](CC[C@@H]4C5=CC=C(C6=CC(=O)OC6)[C@@]5(C)CC[C@@H]43)C2)CC1	ZINC000253533611	569284027	/nfs/dbraw/zinc/28/40/27/569284027.db2.gz	ODDWMTINKZQETM-QLDGPFJWSA-N	1	0	449.639	4.572	50	30	biogenic	IJEARO
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](CC)CC)c1	ZINC000002431175	569303335	/nfs/dbraw/zinc/30/33/35/569303335.db2.gz	CMSASZSHCIMRAZ-XMMPIXPASA-N	1	0	446.547	4.635	50	30		IJEARO
C[NH+](C)C[C@H](CNC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccc(Cl)cc1	ZINC000328592018	569317223	/nfs/dbraw/zinc/31/72/23/569317223.db2.gz	NYWKODFAZWCDSR-HNNXBMFYSA-N	1	0	436.339	4.593	50	30		IJEARO
COc1ccc(C)cc1NC(=O)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096309834	569392392	/nfs/dbraw/zinc/39/23/92/569392392.db2.gz	YQDYZSKTCFIMSP-VWLOTQADSA-N	1	0	448.571	4.644	50	30	biogenic	IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000009271379	569517733	/nfs/dbraw/zinc/51/77/33/569517733.db2.gz	MUJQIMGPFHXIBT-AYWGPLOBSA-N	1	0	438.543	4.713	50	30		IJEARO
CCN(CC)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1	ZINC000009273095	569518053	/nfs/dbraw/zinc/51/80/53/569518053.db2.gz	DTKNTHVILHOGAN-UHFFFAOYSA-N	1	0	437.503	4.637	50	30		IJEARO
[NH2+]=C(Cc1cccc2ccccc21)NOC(=O)COc1ccc(Cl)cc1Br	ZINC000009601229	569551609	/nfs/dbraw/zinc/55/16/09/569551609.db2.gz	NBSQEBITHSEFTO-UHFFFAOYSA-N	1	0	447.716	4.693	50	30		IJEARO
C=CC[NH+](CC=C)[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1N(C(C)=O)C(C)(C)C	ZINC000021999751	518772692	/nfs/dbraw/zinc/77/26/92/518772692.db2.gz	IFQIYQMUGWXRFJ-RBZQAINGSA-N	1	0	448.648	4.512	50	30		IJEARO
CCN(CC1CC[NH+](CCc2ccccc2C)CC1)C(=O)c1cccc(C#CC(C)(C)O)c1	ZINC000012716217	520978187	/nfs/dbraw/zinc/97/81/87/520978187.db2.gz	BFAOIAZMCITDHX-UHFFFAOYSA-N	1	0	446.635	4.534	50	30		IJEARO
CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1	ZINC000012711680	523202856	/nfs/dbraw/zinc/20/28/56/523202856.db2.gz	FCINJIMQCGNKBO-NRFANRHFSA-N	1	0	445.072	4.910	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(C)cc1	ZINC000019864167	556934300	/nfs/dbraw/zinc/93/43/00/556934300.db2.gz	XZGVCPKOXDLMTB-XMMPIXPASA-N	1	0	434.580	4.922	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1	ZINC000100191160	557247007	/nfs/dbraw/zinc/24/70/07/557247007.db2.gz	GNEQMNMQESTYAC-VOCPSOEZSA-N	1	0	438.955	4.660	50	30		IJEARO
C=CCOC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2Cl)=NO1	ZINC000104985103	568623594	/nfs/dbraw/zinc/62/35/94/568623594.db2.gz	DTBGMLRLVKGLJD-WOJBJXKFSA-N	1	0	449.378	4.552	50	30		IJEARO
COc1ccc(-c2c[n+](CC(=O)c3ccc(Br)cc3)c3n2CCCCC3)cc1	ZINC000001782578	568739844	/nfs/dbraw/zinc/73/98/44/568739844.db2.gz	WOGUAZBXQAMHIB-UHFFFAOYSA-N	1	0	440.361	4.823	50	30		IJEARO
COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2	ZINC000001280419	568776334	/nfs/dbraw/zinc/77/63/34/568776334.db2.gz	NLHLDHDELFUZNZ-XNZYIBKVSA-N	1	0	426.577	4.995	50	30	biogenic	IJEARO
Cc1cccc(-c2ccc(NC(=O)C3CC[NH+](Cc4ccc(C#CCO)s4)CC3)cc2)c1	ZINC000012073709	568821250	/nfs/dbraw/zinc/82/12/50/568821250.db2.gz	OHYMVVSCFXABHF-UHFFFAOYSA-N	1	0	444.600	4.918	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@H]12	ZINC000006623657	568941967	/nfs/dbraw/zinc/94/19/67/568941967.db2.gz	KWBZASDHYSHVQB-MGJIQXSQSA-N	1	0	425.569	4.634	50	30	biogenic	IJEARO
CN1CCN(N=C2CC[C@@]3(C)[C@H](CC[C@H]4C5=CC=C(C6=CC(=O)OC6)[C@@]5(C)CC[C@@H]43)C2)CC1	ZINC000253533609	569284002	/nfs/dbraw/zinc/28/40/02/569284002.db2.gz	ODDWMTINKZQETM-MXAPZDLESA-N	1	0	449.639	4.572	50	30	biogenic	IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12	ZINC000061992913	518660537	/nfs/dbraw/zinc/66/05/37/518660537.db2.gz	ZXKJZOJZCOHWGC-BBPVLXATSA-N	1	0	429.004	4.776	50	30	biogenic	IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@H]12	ZINC000061992830	518661708	/nfs/dbraw/zinc/66/17/08/518661708.db2.gz	YNCPTBSBAATVIL-LEKAPFLCSA-N	1	0	429.004	4.776	50	30	biogenic	IJEARO
CCCCOc1ccc(C(=O)C=CNc2ccc(C(=O)NCC[NH+](CC)CC)cc2)cc1	ZINC000044843085	557539571	/nfs/dbraw/zinc/53/95/71/557539571.db2.gz	RQLGJEUURFVPPJ-WUKNDPDISA-N	1	0	437.584	4.746	50	30		IJEARO
O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1	ZINC000002403301	562927439	/nfs/dbraw/zinc/92/74/39/562927439.db2.gz	YKZAOYMNDJELDO-UHFFFAOYSA-O	1	0	435.960	4.804	50	30		IJEARO
N#Cc1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4cccc(F)c4)c3C2)c1	ZINC000034756034	568737941	/nfs/dbraw/zinc/73/79/41/568737941.db2.gz	OKMWIZUTUMSJFN-UHFFFAOYSA-N	1	0	443.526	4.828	50	30		IJEARO
COc1ccccc1NC(=NC(=O)c1ccc(C)cc1)N1CC[NH+](C2CCCCC2)CC1	ZINC000015729065	568813345	/nfs/dbraw/zinc/81/33/45/568813345.db2.gz	BLJYMVSQBVCDGW-UHFFFAOYSA-N	1	0	434.584	4.562	50	30		IJEARO
O=C(Nc1ccccc1Cl)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096309829	569392402	/nfs/dbraw/zinc/39/24/02/569392402.db2.gz	JBUGMVLZCYZNMC-HSZRJFAPSA-N	1	0	438.963	4.980	50	30	biogenic	IJEARO
COc1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)[NH+](C)C)cc1	ZINC000028405392	569409923	/nfs/dbraw/zinc/40/99/23/569409923.db2.gz	JBMCMFOEIICMCK-FQEVSTJZSA-N	1	0	426.904	4.502	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1	ZINC000009185036	569510073	/nfs/dbraw/zinc/51/00/73/569510073.db2.gz	JRZJLIIWTKBYAX-SBXHHDGASA-N	1	0	434.580	4.882	50	30		IJEARO
C=CCC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000036146711	518718525	/nfs/dbraw/zinc/71/85/25/518718525.db2.gz	KXVWLNHJRHJJMQ-FYYLOGMGSA-N	1	0	428.960	4.671	50	30		IJEARO
C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1	ZINC000036306320	518723150	/nfs/dbraw/zinc/72/31/50/518723150.db2.gz	WJJFSWDMIMKFPR-QHCPKHFHSA-N	1	0	449.595	4.963	50	30		IJEARO
CC(C)(O)C#Cc1ccc(C[NH2+][C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1	ZINC000012441607	519331992	/nfs/dbraw/zinc/33/19/92/519331992.db2.gz	PSWKUAXTLWIDSC-DEOSSOPVSA-N	1	0	431.555	4.937	50	30		IJEARO
CC(=O)Oc1ccc(/C(C)=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1	ZINC000019826399	519759009	/nfs/dbraw/zinc/75/90/09/519759009.db2.gz	SSKGBBFVZUMLCS-TURZUDJPSA-N	1	0	425.532	4.724	50	30		IJEARO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1	ZINC000019923303	520494921	/nfs/dbraw/zinc/49/49/21/520494921.db2.gz	FADHKGSLDJYWCE-DEOSSOPVSA-N	1	0	449.595	4.952	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000016711558	556630105	/nfs/dbraw/zinc/63/01/05/556630105.db2.gz	WACBAZQSDVOKKE-IBGZPJMESA-N	1	0	433.335	4.523	50	30		IJEARO
O=[N+]([O-])c1ccc(Cl)c(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1	ZINC000239119589	556681557	/nfs/dbraw/zinc/68/15/57/556681557.db2.gz	IWGKZMLRJNEDEM-UHFFFAOYSA-N	1	0	432.911	4.970	50	30	aggregator	IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1	ZINC000020135267	556988174	/nfs/dbraw/zinc/98/81/74/556988174.db2.gz	MVBWYDDITZSAAW-NRFANRHFSA-N	1	0	426.944	4.569	50	30		IJEARO
Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CC[NH+]([C@H](C)CC(C)C)CC2)cc1	ZINC000046021986	557021642	/nfs/dbraw/zinc/02/16/42/557021642.db2.gz	ZRRXBEKDHZHYIN-OAQYLSRUSA-N	1	0	436.600	4.523	50	30		IJEARO
C[N@@H+]1CCC[C@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000107352948	557455339	/nfs/dbraw/zinc/45/53/39/557455339.db2.gz	FRWBENNIVCMOIL-AUSIDOKSSA-N	1	0	446.469	4.777	50	30		IJEARO
N#Cc1cccc(CN2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)cc4)c3C2)c1	ZINC000034755756	568737997	/nfs/dbraw/zinc/73/79/97/568737997.db2.gz	WDCZTOZJBXXIGR-UHFFFAOYSA-N	1	0	443.526	4.828	50	30		IJEARO
COc1ccc([C@@H]2C[C@](O)(C#Cc3ccccc3)[C@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1	ZINC000004133162	568803666	/nfs/dbraw/zinc/80/36/66/568803666.db2.gz	HMDKFBMFWMDKHX-WTEOMTDASA-N	1	0	427.544	4.898	50	30		IJEARO
Cc1cccc(-c2cccc(NC(=O)[C@H]3CCC[N@H+](Cc4ccc(C#CCO)s4)C3)c2)c1	ZINC000015076350	568828082	/nfs/dbraw/zinc/82/80/82/568828082.db2.gz	UAUKZZTZNZNNSW-QHCPKHFHSA-N	1	0	444.600	4.918	50	30		IJEARO
Cc1c(=O)c2cccc(-c3nc(C#N)c(NCCC[NH+](C)C)o3)c2oc1-c1ccccc1	ZINC000036355006	569084332	/nfs/dbraw/zinc/08/43/32/569084332.db2.gz	TWOYNVLGSRXEMC-UHFFFAOYSA-N	1	0	428.492	4.659	50	30		IJEARO
C[N@@H+]1CCc2nc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c(C#N)cc2C1	ZINC000019690965	569326340	/nfs/dbraw/zinc/32/63/40/569326340.db2.gz	LQJOQRJBWJQQQR-UHFFFAOYSA-N	1	0	441.771	4.632	50	30		IJEARO
CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000009274589	569518206	/nfs/dbraw/zinc/51/82/06/569518206.db2.gz	DIZOTUQIGADFMH-NXLSWJSLSA-N	1	0	446.547	4.930	50	30		IJEARO
CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000009275760	569518357	/nfs/dbraw/zinc/51/83/57/569518357.db2.gz	NVXOZJGJEZJESP-ZHHPLPSFSA-N	1	0	432.520	4.540	50	30		IJEARO
C#CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1	ZINC000036345931	518297135	/nfs/dbraw/zinc/29/71/35/518297135.db2.gz	NSXSHNQUFISTRZ-DEOSSOPVSA-N	1	0	447.579	4.504	50	30		IJEARO
CC(C)Oc1cccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)c1	ZINC000055072893	519782499	/nfs/dbraw/zinc/78/24/99/519782499.db2.gz	ZSTHWZOORCUSNL-FQEVSTJZSA-N	1	0	425.594	4.753	50	30		IJEARO
CC[N@@H+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1	ZINC000055132134	521296117	/nfs/dbraw/zinc/29/61/17/521296117.db2.gz	ZHNUEGQYVHAZLT-SANMLTNESA-N	1	0	436.615	4.725	50	30		IJEARO
COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)cc1	ZINC000012298422	523351722	/nfs/dbraw/zinc/35/17/22/523351722.db2.gz	HPFCNLCTTVEXFX-RUZDIDTESA-N	1	0	443.591	4.807	50	30		IJEARO
COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1	ZINC000008430664	556170519	/nfs/dbraw/zinc/17/05/19/556170519.db2.gz	SFTBTYLQZYDNTR-UXZSZYKQSA-N	1	0	432.564	4.783	50	30		IJEARO
CC(=O)c1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1	ZINC000017207126	556673185	/nfs/dbraw/zinc/67/31/85/556673185.db2.gz	REDCVPGMLAATAS-UHFFFAOYSA-O	1	0	429.327	4.537	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000020135497	556988303	/nfs/dbraw/zinc/98/83/03/556988303.db2.gz	BRBYUEUVJUBFJY-NRFANRHFSA-N	1	0	426.582	4.792	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1	ZINC000020149876	556990961	/nfs/dbraw/zinc/99/09/61/556990961.db2.gz	NCZPXNXTCWQMKX-OAQYLSRUSA-N	1	0	438.911	4.616	50	30		IJEARO
N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)nc1SCC[NH+]1CCCCC1	ZINC000000663807	557131501	/nfs/dbraw/zinc/13/15/01/557131501.db2.gz	XSZOZGZJCWSGPQ-UHFFFAOYSA-N	1	0	435.471	4.946	50	30		IJEARO
CCC[N@@H+]1CC=C2C(C)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@@H]2C1	ZINC000108520508	557542928	/nfs/dbraw/zinc/54/29/28/557542928.db2.gz	BZHILYJWICFEAY-ZJSXRUAMSA-N	1	0	434.584	4.504	50	30		IJEARO
O=C(c1ccc2c(c1)OCCO2)C(C(=S)Nc1cccc2ccccc21)[n+]1ccccc1	ZINC000009403864	562970025	/nfs/dbraw/zinc/97/00/25/562970025.db2.gz	YQCWHBGIGOFXDI-UHFFFAOYSA-O	1	0	441.532	4.949	50	30		IJEARO
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000020149961	569336355	/nfs/dbraw/zinc/33/63/55/569336355.db2.gz	ZEMZUKHDNLYQPG-QHCPKHFHSA-N	1	0	446.547	4.870	50	30		IJEARO
O=C(c1ccc(C(F)(F)F)s1)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096310028	569392621	/nfs/dbraw/zinc/39/26/21/569392621.db2.gz	FPNKWWQOHZOQFK-FQEVSTJZSA-N	1	0	449.502	4.625	50	30	biogenic	IJEARO
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CC=C(c2ccc(Cl)cc2)CC1	ZINC000008791137	569476160	/nfs/dbraw/zinc/47/61/60/569476160.db2.gz	QCNKAZWHIYYSCC-WCQONYCWSA-N	1	0	441.999	4.956	50	30	biogenic	IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000009185038	569510080	/nfs/dbraw/zinc/51/00/80/569510080.db2.gz	JRZJLIIWTKBYAX-NXLSWJSLSA-N	1	0	434.580	4.882	50	30		IJEARO
C=CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N(CC)CC	ZINC000036248930	123245274	/nfs/dbraw/zinc/24/52/74/123245274.db2.gz	HPTDTPLSOVLANW-JOCHJYFZSA-N	1	0	429.605	4.599	50	30		IJEARO
C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](CCCOC)Cc2ccc(OC)c(OC)c2)o1	ZINC000036167769	518587559	/nfs/dbraw/zinc/58/75/59/518587559.db2.gz	VOGVCFVBYVLDBM-UHFFFAOYSA-N	1	0	429.557	4.675	50	30		IJEARO
C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1	ZINC000036308273	518984375	/nfs/dbraw/zinc/98/43/75/518984375.db2.gz	CFZDGKMQTCAHKK-QFIPXVFZSA-N	1	0	435.568	4.655	50	30		IJEARO
C=CCOC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2Cl)=NO1	ZINC000036146578	518994688	/nfs/dbraw/zinc/99/46/88/518994688.db2.gz	DTBGMLRLVKGLJD-UXHICEINSA-N	1	0	449.378	4.552	50	30		IJEARO
CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCO)CC1	ZINC000050704744	520047750	/nfs/dbraw/zinc/04/77/50/520047750.db2.gz	OHFUNQGPJHPSRV-UHFFFAOYSA-N	1	0	447.627	4.685	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000013550466	520660935	/nfs/dbraw/zinc/66/09/35/520660935.db2.gz	SJLQBAKEHSSHNZ-OAQYLSRUSA-N	1	0	440.609	4.966	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCN(c5cccc(OC)c5)[C@@H](C)C4)[C@H]3C[C@@H]12	ZINC000061991149	556763458	/nfs/dbraw/zinc/76/34/58/556763458.db2.gz	QJALQDMFCVLXKM-UODBOARSSA-N	1	0	438.612	4.520	50	30	biogenic	IJEARO
CCN(CC)c1ccc(/C=[NH+]/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1	ZINC000019867782	556934814	/nfs/dbraw/zinc/93/48/14/556934814.db2.gz	GZMBWNGPTLRKCP-ZTKZIYFRSA-N	1	0	440.591	4.960	50	30		IJEARO
Cc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3n2CCC3)cc1	ZINC000017209619	563021643	/nfs/dbraw/zinc/02/16/43/563021643.db2.gz	PDZSBYQMTGBASS-UHFFFAOYSA-O	1	0	433.532	4.599	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000006785296	568985786	/nfs/dbraw/zinc/98/57/86/568985786.db2.gz	WFAJPTPEMBAGEQ-MRJHHRETSA-N	1	0	426.582	4.635	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)C)cc1	ZINC000006785166	568985842	/nfs/dbraw/zinc/98/58/42/568985842.db2.gz	WFAJPTPEMBAGEQ-JBCNATCCSA-N	1	0	426.582	4.635	50	30		IJEARO
CC(C)c1ccc(-n2ncc(C(=O)Nc3ccc(CC#N)cc3)c2C2CC[NH2+]CC2)cc1	ZINC000007000493	569116745	/nfs/dbraw/zinc/11/67/45/569116745.db2.gz	DSFWTGPMEZPDTD-UHFFFAOYSA-N	1	0	427.552	4.781	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12	ZINC000017045527	569171738	/nfs/dbraw/zinc/17/17/38/569171738.db2.gz	RTGZNAKHJPYKJA-DNMPOPKSSA-N	1	0	439.596	4.937	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCN(c5ccc(OC)cc5)[C@H](C)C4)[C@H]3C[C@@H]12	ZINC000252694656	569210938	/nfs/dbraw/zinc/21/09/38/569210938.db2.gz	NXYQZNKEFFIDPK-XJJWBQLWSA-N	1	0	438.612	4.520	50	30	biogenic	IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)o1	ZINC000020149841	569336360	/nfs/dbraw/zinc/33/63/60/569336360.db2.gz	RGDTYEPHROARSS-QFIPXVFZSA-N	1	0	436.508	4.644	50	30		IJEARO
Cc1cccc(NC(=O)N2CC[C@]3(C2)Nc2cccnc2[NH+]=C3NCc2ccccc2)c1	ZINC000096309985	569392404	/nfs/dbraw/zinc/39/24/04/569392404.db2.gz	FZFXIECWLZBALS-RUZDIDTESA-N	1	0	426.524	4.503	50	30	biogenic	IJEARO
O=C(c1ccc(Cl)s1)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096309793	569392443	/nfs/dbraw/zinc/39/24/43/569392443.db2.gz	PECDPAHWFYPDCL-OAQYLSRUSA-N	1	0	429.977	4.650	50	30	biogenic	IJEARO
CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000009233922	569513946	/nfs/dbraw/zinc/51/39/46/569513946.db2.gz	DIZOTUQIGADFMH-SBXHHDGASA-N	1	0	446.547	4.930	50	30		IJEARO
C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C	ZINC000036306409	518987030	/nfs/dbraw/zinc/98/70/30/518987030.db2.gz	VSWJUMISZWCDQH-QHCPKHFHSA-N	1	0	449.595	4.962	50	30		IJEARO
C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000036146557	518987908	/nfs/dbraw/zinc/98/79/08/518987908.db2.gz	CMAYANNPZMFRJI-VXKWHMMOSA-N	1	0	449.378	4.552	50	30		IJEARO
CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccn1	ZINC000019923300	520493734	/nfs/dbraw/zinc/49/37/34/520493734.db2.gz	IKKQXWCHOSJGBZ-XMMPIXPASA-N	1	0	449.595	4.952	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1	ZINC000013581929	520653014	/nfs/dbraw/zinc/65/30/14/520653014.db2.gz	OXAJWMHQGZRGPP-XLBCKKMLSA-N	1	0	438.955	4.660	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Cl)cc1	ZINC000009272764	556271488	/nfs/dbraw/zinc/27/14/88/556271488.db2.gz	GNEQMNMQESTYAC-WIJYMUHASA-N	1	0	438.955	4.660	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000013800477	556310250	/nfs/dbraw/zinc/31/02/50/556310250.db2.gz	MPHJZCBRSLIQMR-IBGZPJMESA-N	1	0	433.335	4.523	50	30		IJEARO
Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccccc1	ZINC000003214626	556805256	/nfs/dbraw/zinc/80/52/56/556805256.db2.gz	OODICBNVDZAOLY-UHFFFAOYSA-N	1	0	435.352	4.933	50	30		IJEARO
O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccc(Cl)cc2)cs1	ZINC000017209053	557038885	/nfs/dbraw/zinc/03/88/85/557038885.db2.gz	PRQAPLHGPYQASV-UHFFFAOYSA-O	1	0	435.960	4.804	50	30		IJEARO
CCN1c2ccccc2S/C1=C/C=C1\S/C(=N\CC[NH+](CC)CC)N(CC)C1=O	ZINC000102568698	557354315	/nfs/dbraw/zinc/35/43/15/557354315.db2.gz	OTEYEAOLHPQARO-SRDPJFOASA-N	1	0	430.643	4.637	50	30		IJEARO
C=C[C@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1	ZINC000105002810	557470169	/nfs/dbraw/zinc/47/01/69/557470169.db2.gz	IFLVZUKRBYZXMF-IGKIAQTJSA-N	1	0	447.579	4.891	50	30		IJEARO
CC[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1	ZINC000020206809	568855978	/nfs/dbraw/zinc/85/59/78/568855978.db2.gz	PTXVBTPRRDCKBR-QFIPXVFZSA-N	1	0	442.644	4.786	50	30		IJEARO
CCCc1cc(N2CC[NH+](CCn3c(C)ccc3C)CC2)n2c3ccccc3nc2c1C#N	ZINC000020082223	569289564	/nfs/dbraw/zinc/28/95/64/569289564.db2.gz	JPOUVGJPBDKAOE-UHFFFAOYSA-N	1	0	440.595	4.552	50	30		IJEARO
CCOc1ccc(C[N@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC	ZINC000013134916	569311348	/nfs/dbraw/zinc/31/13/48/569311348.db2.gz	LKVYWCUCDKLUHT-UHFFFAOYSA-N	1	0	441.597	4.757	50	30		IJEARO
C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1	ZINC000020231576	569357113	/nfs/dbraw/zinc/35/71/13/569357113.db2.gz	MCHNPGSVBDNDHM-XMMPIXPASA-N	1	0	448.563	4.562	50	30		IJEARO
C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC	ZINC000036308418	518303149	/nfs/dbraw/zinc/30/31/49/518303149.db2.gz	CNVNWVGJKBALJK-QPPBQGQZSA-N	1	0	447.579	4.584	50	30		IJEARO
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](CC)CC)cc1	ZINC000002400597	519046857	/nfs/dbraw/zinc/04/68/57/519046857.db2.gz	VCPIGDWDLWEIPZ-XMMPIXPASA-N	1	0	446.547	4.635	50	30		IJEARO
CCC[N@@H+]1CC=C2C(C)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1	ZINC000095481012	519841746	/nfs/dbraw/zinc/84/17/46/519841746.db2.gz	BZHILYJWICFEAY-URXFXBBRSA-N	1	0	434.584	4.504	50	30		IJEARO
COc1ccc(C(=O)C[n+]2c3cc(C(F)(F)F)ccc3n3c2CCCCC3)cc1OC	ZINC000012562469	523593075	/nfs/dbraw/zinc/59/30/75/523593075.db2.gz	FOWZSIHANAKDSQ-UHFFFAOYSA-N	1	0	433.450	4.574	50	30		IJEARO
Cc1cccc(-n2ncc3c2CCC[C@@H]3[NH2+]Cc2ccc(C#Cc3cncnc3)cc2)c1C	ZINC000011842182	524148960	/nfs/dbraw/zinc/14/89/60/524148960.db2.gz	QAXILEHRVYJPJI-SANMLTNESA-N	1	0	433.559	4.846	50	30		IJEARO
Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CC[NH+]([C@H](C)CC(C)C)CC2)cc1	ZINC000021046960	524426754	/nfs/dbraw/zinc/42/67/54/524426754.db2.gz	MWBXXDPZLRLGBM-OAQYLSRUSA-N	1	0	436.600	4.523	50	30		IJEARO
C[C@@H](NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2)c1ccccc1	ZINC000012856681	525125504	/nfs/dbraw/zinc/12/55/04/525125504.db2.gz	JQCVUKBJLQLUPV-MRXNPFEDSA-N	1	0	448.617	4.639	50	30		IJEARO
Cc1c(C)n(Cc2ccco2)c(NC(=O)C[NH2+][C@H](C)c2ccc3c(c2)CCCC3)c1C#N	ZINC000012913349	525686282	/nfs/dbraw/zinc/68/62/82/525686282.db2.gz	OHRITKITJDEREF-GOSISDBHSA-N	1	0	430.552	4.786	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000013800480	556310257	/nfs/dbraw/zinc/31/02/57/556310257.db2.gz	MPHJZCBRSLIQMR-LJQANCHMSA-N	1	0	433.335	4.523	50	30		IJEARO
COc1ccc(/C=C2\Oc3c(c(C)c(C[NH+]4CCCC4)c([O-])c3C[NH+]3CCCC3)C2=O)cc1	ZINC000011865255	556664416	/nfs/dbraw/zinc/66/44/16/556664416.db2.gz	SFOSHNZCIPVPGU-HAHDFKILSA-N	1	0	448.563	4.517	50	30		IJEARO
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC[NH+]3CCCC3)n2)cc1OC	ZINC000013471590	556707802	/nfs/dbraw/zinc/70/78/02/556707802.db2.gz	IWEZQMHCLLQTNZ-UHFFFAOYSA-N	1	0	437.487	4.844	50	30		IJEARO
Fc1ccc(Br)cc1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1	ZINC000019791187	556915251	/nfs/dbraw/zinc/91/52/51/556915251.db2.gz	GRGUHIPRAIJKOW-MFKUBSTISA-N	1	0	426.333	4.893	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000020023528	556966105	/nfs/dbraw/zinc/96/61/05/556966105.db2.gz	MHTGKXDPFSAYBK-LJQANCHMSA-N	1	0	433.335	4.523	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1Cl	ZINC000100191075	557246730	/nfs/dbraw/zinc/24/67/30/557246730.db2.gz	GOGMZHBCKSYJFV-NSFRLNINSA-N	1	0	438.955	4.660	50	30		IJEARO
CCC[N@@H+]1CC=C2C(C)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1	ZINC000108520513	557542898	/nfs/dbraw/zinc/54/28/98/557542898.db2.gz	BZHILYJWICFEAY-XUZZJYLKSA-N	1	0	434.584	4.504	50	30		IJEARO
C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000104983182	568623848	/nfs/dbraw/zinc/62/38/48/568623848.db2.gz	CMAYANNPZMFRJI-FCHUYYIVSA-N	1	0	449.378	4.552	50	30		IJEARO
OCCC#Cc1ccc(CN(Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)cc1	ZINC000011821044	568820876	/nfs/dbraw/zinc/82/08/76/568820876.db2.gz	UVSALJDSJMSZIW-NDEPHWFRSA-N	1	0	445.651	4.862	50	30		IJEARO
Cc1cc(N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N	ZINC000020057641	569332732	/nfs/dbraw/zinc/33/27/32/569332732.db2.gz	RVVDXHDNUIUGTK-UHFFFAOYSA-N	1	0	445.954	4.522	50	30		IJEARO
O=C(Nc1cc(F)cc(F)c1)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096309843	569392418	/nfs/dbraw/zinc/39/24/18/569392418.db2.gz	ZGNZBCJOLZOSGE-HSZRJFAPSA-N	1	0	440.498	4.605	50	30	biogenic	IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCN(c5ccc(OC)cc5)[C@@H](C)C4)[C@H]3C[C@@H]12	ZINC000008740467	569472870	/nfs/dbraw/zinc/47/28/70/569472870.db2.gz	NXYQZNKEFFIDPK-UODBOARSSA-N	1	0	438.612	4.520	50	30	biogenic	IJEARO
C#CCOc1c(Cl)cc(C[NH2+]CC2(c3cc(C)ccc3OC)CCOCC2)cc1OC	ZINC000072273152	518317303	/nfs/dbraw/zinc/31/73/03/518317303.db2.gz	MLUDQGGHSLFINB-UHFFFAOYSA-N	1	0	443.971	4.516	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@H]12	ZINC000061992829	518663641	/nfs/dbraw/zinc/66/36/41/518663641.db2.gz	YNCPTBSBAATVIL-BBPVLXATSA-N	1	0	429.004	4.776	50	30	biogenic	IJEARO
C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1	ZINC000036306492	518984470	/nfs/dbraw/zinc/98/44/70/518984470.db2.gz	PKVUGGAUXLHVNB-QHCPKHFHSA-N	1	0	449.595	4.963	50	30		IJEARO
C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1	ZINC000036308557	518991157	/nfs/dbraw/zinc/99/11/57/518991157.db2.gz	XTRRDLDKKKWJIB-HSZRJFAPSA-N	1	0	435.568	4.749	50	30		IJEARO
C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1	ZINC000020233481	519061772	/nfs/dbraw/zinc/06/17/72/519061772.db2.gz	IZARCNOONNIBPU-DEOSSOPVSA-N	1	0	448.563	4.562	50	30		IJEARO
C=C[C@@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1	ZINC000036308856	519297412	/nfs/dbraw/zinc/29/74/12/519297412.db2.gz	IFLVZUKRBYZXMF-RPLLCQBOSA-N	1	0	447.579	4.891	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1cccs1	ZINC000019999113	520600776	/nfs/dbraw/zinc/60/07/76/520600776.db2.gz	QYLDOWHYFMOOLY-OAQYLSRUSA-N	1	0	426.582	4.675	50	30		IJEARO
CC[N@@H+](Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCCN(CCc2cccc(F)c2)C1	ZINC000055132137	521294958	/nfs/dbraw/zinc/29/49/58/521294958.db2.gz	ZHNUEGQYVHAZLT-AREMUKBSSA-N	1	0	436.615	4.725	50	30		IJEARO
CCOC(=O)c1c(C)oc2c1C(=CNC1CC(C)(C)[NH2+]C(C)(C)C1)C(=O)c1ccccc1-2	ZINC000100859173	521400236	/nfs/dbraw/zinc/40/02/36/521400236.db2.gz	RVTIPIKUKLOASH-RGEXLXHISA-N	1	0	436.552	4.868	50	30		IJEARO
COc1ccc(C[NH2+][C@@](C)(CNC(=O)OC(C)(C)C)CC(C)C)cc1OCCCC#N	ZINC000089802397	524088228	/nfs/dbraw/zinc/08/82/28/524088228.db2.gz	OCDQDRTYEDCPHF-XMMPIXPASA-N	1	0	433.593	4.797	50	30		IJEARO
Cc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1	ZINC000008441613	556176794	/nfs/dbraw/zinc/17/67/94/556176794.db2.gz	YKMGIQFQSWWKGW-UHFFFAOYSA-N	1	0	438.613	4.919	50	30		IJEARO
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000020131026	556987753	/nfs/dbraw/zinc/98/77/53/556987753.db2.gz	JJVRKEHLUFERFZ-OAQYLSRUSA-N	1	0	426.944	4.603	50	30		IJEARO
N#Cc1ccc2c(c1)CC[N@@H+](CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc43)CC1)C2	ZINC000247654071	557193528	/nfs/dbraw/zinc/19/35/28/557193528.db2.gz	OLWRVVHPJFLNPW-LSNLESRRSA-N	1	0	438.575	4.843	50	30	in-vitro	IJEARO
O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1	ZINC000001958016	562925457	/nfs/dbraw/zinc/92/54/57/562925457.db2.gz	VARJULNXGISUBP-UHFFFAOYSA-O	1	0	436.491	4.746	50	30		IJEARO
COc1ccc([C@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)[NH+](C)C)cc1OC	ZINC000027990744	569405458	/nfs/dbraw/zinc/40/54/58/569405458.db2.gz	OQIKEEGAQXCCOE-SFHVURJKSA-N	1	0	426.904	4.599	50	30		IJEARO
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000008836385	569478024	/nfs/dbraw/zinc/47/80/24/569478024.db2.gz	YISNYMCMCVRRRH-ZHHPLPSFSA-N	1	0	446.547	4.714	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCN(c5ccc(OC)cc5)[C@H](C)C4)[C@H]3C[C@H]12	ZINC000061992873	518663139	/nfs/dbraw/zinc/66/31/39/518663139.db2.gz	NXYQZNKEFFIDPK-FJKKEWJSSA-N	1	0	438.612	4.520	50	30	biogenic	IJEARO
C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1	ZINC000036316060	518983375	/nfs/dbraw/zinc/98/33/75/518983375.db2.gz	BIDCQNMQIKYHDG-QHCPKHFHSA-N	1	0	449.595	4.963	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Cl)cc1	ZINC000019787808	520653647	/nfs/dbraw/zinc/65/36/47/520653647.db2.gz	OXAJWMHQGZRGPP-BXSCNJMXSA-N	1	0	438.955	4.660	50	30		IJEARO
COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3[NH2+]Cc2ccc(C#CC(C)(C)O)cc2)cc1	ZINC000012298421	523352606	/nfs/dbraw/zinc/35/26/06/523352606.db2.gz	HPFCNLCTTVEXFX-VWLOTQADSA-N	1	0	443.591	4.807	50	30		IJEARO
Cc1ccc[n+](CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)c1C	ZINC000035109421	524103876	/nfs/dbraw/zinc/10/38/76/524103876.db2.gz	CVTREEBUPBDHOG-GFMRDNFCSA-N	1	0	440.867	4.577	50	30		IJEARO
COc1ccc([C@@H](C[NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)N2CCCCC2)cc1	ZINC000022928657	525187166	/nfs/dbraw/zinc/18/71/66/525187166.db2.gz	FINFMZMNVABIIT-AREMUKBSSA-N	1	0	443.595	4.789	50	30		IJEARO
N#Cc1c(NC(=O)CC[NH+]2CCN(C/C=C/c3ccccc3)CC2)sc2c1CCCCC2	ZINC000022787686	526528434	/nfs/dbraw/zinc/52/84/34/526528434.db2.gz	UDXMAIKJIOAUAU-JXMROGBWSA-N	1	0	448.636	4.548	50	30		IJEARO
O=C(Nc1ccc(Cl)cc1)[C@@H]1c2cccc[n+]2CC(=O)N1c1ccc(Cl)c(Cl)c1	ZINC000013367030	527180994	/nfs/dbraw/zinc/18/09/94/527180994.db2.gz	GTISJZQNCLIVMN-FQEVSTJZSA-O	1	0	447.729	4.661	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1Cl	ZINC000100191070	557246700	/nfs/dbraw/zinc/24/67/00/557246700.db2.gz	GOGMZHBCKSYJFV-WOOPDLCSSA-N	1	0	438.955	4.660	50	30		IJEARO
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000104215082	557452778	/nfs/dbraw/zinc/45/27/78/557452778.db2.gz	JPJXQUVUDZEKHH-YDJIHCHBSA-N	1	0	447.362	4.675	50	30		IJEARO
O=C(CCC1CC[NH+](Cc2ccc(C#CCCO)cc2)CC1)Nc1ccc(F)c(Cl)c1	ZINC000011873484	568820776	/nfs/dbraw/zinc/82/07/76/568820776.db2.gz	HANCKTJHVKYQRK-UHFFFAOYSA-N	1	0	442.962	4.844	50	30		IJEARO
CCOC(=O)C1(CCc2ccccc2)CC[NH+](Cc2ccc(C#CC(C)(C)O)cc2)CC1	ZINC000011841539	568820825	/nfs/dbraw/zinc/82/08/25/568820825.db2.gz	ZOCVGBOVAZKJLA-UHFFFAOYSA-N	1	0	433.592	4.587	50	30		IJEARO
O=C(c1ccc(C(F)(F)F)s1)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096310027	569392573	/nfs/dbraw/zinc/39/25/73/569392573.db2.gz	FPNKWWQOHZOQFK-HXUWFJFHSA-N	1	0	449.502	4.625	50	30	biogenic	IJEARO
C=C[C@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1	ZINC000230110762	569438197	/nfs/dbraw/zinc/43/81/97/569438197.db2.gz	IFLVZUKRBYZXMF-SQHAQQRYSA-N	1	0	447.579	4.891	50	30		IJEARO
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21	ZINC000008952607	569490006	/nfs/dbraw/zinc/49/00/06/569490006.db2.gz	FLCVPFHJPVPDPQ-QUKNFXNKSA-N	1	0	448.607	4.970	50	30	biogenic	IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C)cc1	ZINC000009185124	569510034	/nfs/dbraw/zinc/51/00/34/569510034.db2.gz	NNKREHIESIOVEP-ZHHPLPSFSA-N	1	0	432.520	4.505	50	30		IJEARO
C=CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C	ZINC000036249908	518983280	/nfs/dbraw/zinc/98/32/80/518983280.db2.gz	GHADVQLYUVMBMH-QFIPXVFZSA-N	1	0	429.605	4.598	50	30		IJEARO
CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(=[NH2+])Nc3ccccc3)C2=O)cc1	ZINC000095347221	520106505	/nfs/dbraw/zinc/10/65/05/520106505.db2.gz	YXIOERKBSSIEMP-HXUWFJFHSA-N	1	0	425.554	4.657	50	30		IJEARO
CC[NH+](CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(s1)c(Cl)ccc2OC	ZINC000012345255	520640066	/nfs/dbraw/zinc/64/00/66/520640066.db2.gz	VLKPQVQOKSAEAX-UHFFFAOYSA-N	1	0	442.972	4.819	50	30		IJEARO
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1CC=C(c2ccc(Cl)cc2)CC1	ZINC000012885716	525347801	/nfs/dbraw/zinc/34/78/01/525347801.db2.gz	QCNKAZWHIYYSCC-FAXZPQNASA-N	1	0	441.999	4.956	50	30	biogenic	IJEARO
CC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1	ZINC000016974210	556651698	/nfs/dbraw/zinc/65/16/98/556651698.db2.gz	ZTJRVIFSNBBKQC-UHFFFAOYSA-O	1	0	429.327	4.537	50	30		IJEARO
COc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1Br	ZINC000019791177	556915245	/nfs/dbraw/zinc/91/52/45/556915245.db2.gz	STHGLAONPASUDS-PCLIKHOPSA-N	1	0	438.369	4.763	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Cl)c1	ZINC000019973800	556956533	/nfs/dbraw/zinc/95/65/33/556956533.db2.gz	ASWRJOXJCNQXMX-HXUWFJFHSA-N	1	0	430.932	4.552	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1cccs1	ZINC000019999110	556957383	/nfs/dbraw/zinc/95/73/83/556957383.db2.gz	QYLDOWHYFMOOLY-NRFANRHFSA-N	1	0	426.582	4.675	50	30		IJEARO
CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000020133288	556987827	/nfs/dbraw/zinc/98/78/27/556987827.db2.gz	DVVSCVSHEMUBDU-HSZRJFAPSA-N	1	0	432.520	4.696	50	30		IJEARO
COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1C)[N@@+](C)(Cc1ccccc1)CC3)OCO2	ZINC000247639630	557162741	/nfs/dbraw/zinc/16/27/41/557162741.db2.gz	GKJIFNWAKLZNLW-PWUYWRBVSA-O	1	0	445.539	4.615	50	30	biogenic	IJEARO
CCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)N(C)Cc3ccccc3)CC2)CC1	ZINC000102992014	557415641	/nfs/dbraw/zinc/41/56/41/557415641.db2.gz	OJQIHRFLPILVFI-UHFFFAOYSA-N	1	0	441.660	4.709	50	30		IJEARO
CCc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1	ZINC000016731449	568792569	/nfs/dbraw/zinc/79/25/69/568792569.db2.gz	QXOGLXKXEUCFKR-QHCPKHFHSA-N	1	0	438.543	4.617	50	30		IJEARO
CC(C)(CO)[C@H]([NH2+]CCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1cccs1	ZINC000239761611	569139955	/nfs/dbraw/zinc/13/99/55/569139955.db2.gz	CJXAVEMKESPEMG-HXUWFJFHSA-N	1	0	431.627	4.628	50	30		IJEARO
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)c1C#N	ZINC000057270804	569430287	/nfs/dbraw/zinc/43/02/87/569430287.db2.gz	YDXRNMDWAKIWQB-KRWDZBQOSA-N	1	0	447.564	4.859	50	30		IJEARO
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21	ZINC000008952608	569489990	/nfs/dbraw/zinc/48/99/90/569489990.db2.gz	FLCVPFHJPVPDPQ-GSFHLIAASA-N	1	0	448.607	4.970	50	30	biogenic	IJEARO
C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C(C)(C)[NH2+]C(C)(C)C4)c1ccc(C)cc1	ZINC000012561942	518472559	/nfs/dbraw/zinc/47/25/59/518472559.db2.gz	XSAGUYFAUDEGKH-RWPZCVJISA-N	1	0	448.596	4.748	50	30		IJEARO
C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(F)cc4)c(C(F)(F)F)nn32)CC1	ZINC000021799127	518607962	/nfs/dbraw/zinc/60/79/62/518607962.db2.gz	XHBFBNZXRCYZTN-UHFFFAOYSA-N	1	0	433.453	4.561	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12	ZINC000061992912	518661772	/nfs/dbraw/zinc/66/17/72/518661772.db2.gz	ZXKJZOJZCOHWGC-MXCHMSEPSA-N	1	0	429.004	4.776	50	30	biogenic	IJEARO
C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C(C)C	ZINC000036316031	518992348	/nfs/dbraw/zinc/99/23/48/518992348.db2.gz	WPVDFAKUJMOHSC-HSZRJFAPSA-N	1	0	449.595	4.962	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C)o1	ZINC000020149842	520600284	/nfs/dbraw/zinc/60/02/84/520600284.db2.gz	RGDTYEPHROARSS-JOCHJYFZSA-N	1	0	436.508	4.644	50	30		IJEARO
Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CC[NH+]([C@@H](C)CC(C)C)CC2)cc1	ZINC000021046965	524424757	/nfs/dbraw/zinc/42/47/57/524424757.db2.gz	MWBXXDPZLRLGBM-NRFANRHFSA-N	1	0	436.600	4.523	50	30		IJEARO
Cc1c(CCOC(=O)C23C[C@@H]4C[C@@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1	ZINC000013400591	525702159	/nfs/dbraw/zinc/70/21/59/525702159.db2.gz	DAXQJPQBDIYTPZ-ADXLDGDMSA-N	1	0	438.613	4.919	50	30		IJEARO
O=C(Cn1c[n+](CC(=O)c2ccc(Cl)cc2Cl)cn1)c1ccc(Cl)cc1Cl	ZINC000013764063	556302201	/nfs/dbraw/zinc/30/22/01/556302201.db2.gz	VZNJNFLWPVRCBU-UHFFFAOYSA-N	1	0	444.125	4.550	50	30		IJEARO
CCOc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1	ZINC000013816494	556314462	/nfs/dbraw/zinc/31/44/62/556314462.db2.gz	CIEBPVMNOGJDMB-UHFFFAOYSA-O	1	0	431.343	4.733	50	30		IJEARO
C[N@@H+]1CCc2nc(SCC(=O)Nc3cccc(F)c3)c(C#N)c(-c3cccs3)c2C1	ZINC000019852674	563023279	/nfs/dbraw/zinc/02/32/79/563023279.db2.gz	KQHZOEMDUSISFN-UHFFFAOYSA-N	1	0	438.553	4.540	50	30		IJEARO
C=CCC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000104983237	568624012	/nfs/dbraw/zinc/62/40/12/568624012.db2.gz	KXVWLNHJRHJJMQ-JTHBVZDNSA-N	1	0	428.960	4.671	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1	ZINC000020188514	569355585	/nfs/dbraw/zinc/35/55/85/569355585.db2.gz	DHKYPQGNKKBKGL-HXUWFJFHSA-N	1	0	447.362	4.914	50	30		IJEARO
COc1ccc([C@H](CNC(=O)c2ccccc2-c2ccccc2C#N)[NH+]2CCCC2)cc1	ZINC000008735923	569472677	/nfs/dbraw/zinc/47/26/77/569472677.db2.gz	XOFMOFMSZUKWNN-SANMLTNESA-N	1	0	425.532	4.801	50	30		IJEARO
C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C(C)C	ZINC000036304775	518302229	/nfs/dbraw/zinc/30/22/29/518302229.db2.gz	WSWJHSJLOMTAOH-DEOSSOPVSA-N	1	0	447.579	4.503	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12	ZINC000061992915	518660459	/nfs/dbraw/zinc/66/04/59/518660459.db2.gz	ZXKJZOJZCOHWGC-FYEJASGKSA-N	1	0	429.004	4.776	50	30	biogenic	IJEARO
C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C1CC1	ZINC000036306454	518994338	/nfs/dbraw/zinc/99/43/38/518994338.db2.gz	UJJDFKJPEGAFQS-HSZRJFAPSA-N	1	0	447.579	4.716	50	30		IJEARO
C=CCn1c(C(=O)NCC[NH+]2CCCCC2)cc2c1cccc2OCc1cccc(C)c1	ZINC000035908479	519165276	/nfs/dbraw/zinc/16/52/76/519165276.db2.gz	UPCHGVXJVMCOCT-UHFFFAOYSA-N	1	0	431.580	4.930	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1Cl	ZINC000013617931	520654510	/nfs/dbraw/zinc/65/45/10/520654510.db2.gz	GORRAJAFVGSUAJ-QGCDDDHDSA-N	1	0	438.955	4.660	50	30		IJEARO
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000012416272	521754703	/nfs/dbraw/zinc/75/47/03/521754703.db2.gz	ZEMZUKHDNLYQPG-HSZRJFAPSA-N	1	0	446.547	4.870	50	30		IJEARO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@H]3O[C@@]312	ZINC000035363873	524227552	/nfs/dbraw/zinc/22/75/52/524227552.db2.gz	MGHKTKFVTLEAEQ-GBNBTVOXSA-N	1	0	441.999	4.955	50	30	biogenic	IJEARO
Cc1ccc(NC(=S)C(C(=O)c2ccc(Cl)s2)[n+]2cccc(CO)c2)cc1C	ZINC000003252599	524912397	/nfs/dbraw/zinc/91/23/97/524912397.db2.gz	IMCDFTBBXUAHFN-UHFFFAOYSA-O	1	0	431.990	4.849	50	30		IJEARO
[NH2+]=C(Nc1cccc2ccccc21)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1	ZINC000002191148	555756535	/nfs/dbraw/zinc/75/65/35/555756535.db2.gz	HCYKDRKCOJOWHM-UHFFFAOYSA-N	1	0	435.940	4.927	50	30		IJEARO
C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1c(C)cccc1C(C)C	ZINC000032777022	556327512	/nfs/dbraw/zinc/32/75/12/556327512.db2.gz	YCFPWIYOEBMRHE-UHFFFAOYSA-N	1	0	441.645	4.655	50	30		IJEARO
CCOc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OC	ZINC000019808714	556918247	/nfs/dbraw/zinc/91/82/47/556918247.db2.gz	XQDQCEMJYLQKKO-TURZUDJPSA-N	1	0	427.548	4.815	50	30		IJEARO
Cc1ccc(C(=O)N=C(Nc2ccc(F)cc2)N2CC[NH+](C3CCCCC3)CC2)cc1F	ZINC000032946387	557030455	/nfs/dbraw/zinc/03/04/55/557030455.db2.gz	UIGUCRUYWKWHGH-UHFFFAOYSA-N	1	0	440.538	4.832	50	30		IJEARO
COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1C)[N@+](C)(Cc1ccccc1)CC3)OCO2	ZINC000247639627	557162630	/nfs/dbraw/zinc/16/26/30/557162630.db2.gz	GKJIFNWAKLZNLW-OUTSHDOLSA-O	1	0	445.539	4.615	50	30	biogenic	IJEARO
O=C(N=C(Nc1ccc(F)cc1)N1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1	ZINC000015729132	568813249	/nfs/dbraw/zinc/81/32/49/568813249.db2.gz	JTZYBDULNHZVFC-UHFFFAOYSA-N	1	0	426.511	4.523	50	30		IJEARO
Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccc(C#CCO)s4)C3)c2)c1	ZINC000015076348	568827852	/nfs/dbraw/zinc/82/78/52/568827852.db2.gz	UAUKZZTZNZNNSW-HSZRJFAPSA-N	1	0	444.600	4.918	50	30		IJEARO
CCOc1ccc(NC(=S)C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2cccc(C)c2)cc1	ZINC000009373448	568881282	/nfs/dbraw/zinc/88/12/82/568881282.db2.gz	PUQBLQRVCOGOQN-UHFFFAOYSA-O	1	0	436.513	4.640	50	30		IJEARO
N#Cc1c2c(c(N3CC[NH+](C/C=C/c4ccccc4)CC3)n3c4ccccc4nc13)CCC2	ZINC000052538831	568902206	/nfs/dbraw/zinc/90/22/06/568902206.db2.gz	YDQYCICGQMSHMP-JXMROGBWSA-N	1	0	433.559	4.683	50	30		IJEARO
O=[N+]([O-])c1cc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)ccc1Cl	ZINC000239173832	568910612	/nfs/dbraw/zinc/91/06/12/568910612.db2.gz	OUAAZFLOWQCWRL-UHFFFAOYSA-N	1	0	432.911	4.970	50	30		IJEARO
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCC[NH+](CC)CC)cc1	ZINC000002400596	569299558	/nfs/dbraw/zinc/29/95/58/569299558.db2.gz	VCPIGDWDLWEIPZ-DEOSSOPVSA-N	1	0	446.547	4.635	50	30		IJEARO
O=C(Nc1ccc(Cl)cc1F)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096310043	569392644	/nfs/dbraw/zinc/39/26/44/569392644.db2.gz	BXRIRQMNVZGXBB-JOCHJYFZSA-N	1	0	442.926	4.729	50	30	biogenic	IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)C)cc1	ZINC000009271378	569517710	/nfs/dbraw/zinc/51/77/10/569517710.db2.gz	MUJQIMGPFHXIBT-ZHHPLPSFSA-N	1	0	438.543	4.713	50	30		IJEARO
C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1	ZINC000036249899	518983771	/nfs/dbraw/zinc/98/37/71/518983771.db2.gz	LJSRIWKWPPRQOD-DEOSSOPVSA-N	1	0	449.595	4.754	50	30		IJEARO
C=CCOC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000036146556	518994256	/nfs/dbraw/zinc/99/42/56/518994256.db2.gz	CMAYANNPZMFRJI-YADHBBJMSA-N	1	0	449.378	4.552	50	30		IJEARO
O=C(c1ccccc1Br)C(C(=S)Nc1ccccc1F)[n+]1ccccc1	ZINC000036275053	527591642	/nfs/dbraw/zinc/59/16/42/527591642.db2.gz	OOWMHBUJVYASAB-UHFFFAOYSA-O	1	0	430.322	4.927	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C)cc1	ZINC000020135487	556988450	/nfs/dbraw/zinc/98/84/50/556988450.db2.gz	OPBDCUHRDBCEEQ-HSZRJFAPSA-N	1	0	432.520	4.661	50	30		IJEARO
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000020171001	556994827	/nfs/dbraw/zinc/99/48/27/556994827.db2.gz	VXDIALUPDBOOKO-DEOSSOPVSA-N	1	0	448.563	4.515	50	30		IJEARO
N#Cc1ccc(C[N@H+]2CCCN(C(=O)CCCCc3nc4ccccc4s3)CC2)cc1	ZINC000023753215	557375238	/nfs/dbraw/zinc/37/52/38/557375238.db2.gz	ZKHOJCXWOWVLBN-UHFFFAOYSA-N	1	0	432.593	4.615	50	30		IJEARO
C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC	ZINC000105003586	557470315	/nfs/dbraw/zinc/47/03/15/557470315.db2.gz	CNVNWVGJKBALJK-ZJSXRUAMSA-N	1	0	447.579	4.584	50	30		IJEARO
C=CCN1C[C@@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000019371672	563022725	/nfs/dbraw/zinc/02/27/25/563022725.db2.gz	KQWVAUSXZDRQPZ-XXAUWVGASA-N	1	0	449.639	4.847	50	30		IJEARO
COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)C[C@](O)(C#Cc3ccccc3)[C@H]2C)cc1	ZINC000004133159	568803819	/nfs/dbraw/zinc/80/38/19/568803819.db2.gz	HMDKFBMFWMDKHX-JQAQQEILSA-N	1	0	427.544	4.898	50	30		IJEARO
OCCC#Cc1ccc(CN(Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)cc1	ZINC000011821045	568820760	/nfs/dbraw/zinc/82/07/60/568820760.db2.gz	UVSALJDSJMSZIW-MUUNZHRXSA-N	1	0	445.651	4.862	50	30		IJEARO
COc1cccc(NC(=S)C(C(=O)c2ccc(Cl)s2)[n+]2ccc(N(C)C)cc2)c1	ZINC000015911594	568894139	/nfs/dbraw/zinc/89/41/39/568894139.db2.gz	LQGDZLHPMJLEMB-UHFFFAOYSA-O	1	0	447.005	4.815	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12	ZINC000252694454	569210907	/nfs/dbraw/zinc/21/09/07/569210907.db2.gz	KWBZASDHYSHVQB-TWUCNHNTSA-N	1	0	425.569	4.634	50	30	biogenic	IJEARO
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(OC)cc2)CC1	ZINC000019894077	569331622	/nfs/dbraw/zinc/33/16/22/569331622.db2.gz	SKYOMCXRAMBUHI-UHFFFAOYSA-N	1	0	439.563	4.561	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1	ZINC000020150064	569336380	/nfs/dbraw/zinc/33/63/80/569336380.db2.gz	NSYDEJHLMLRBKO-OAQYLSRUSA-N	1	0	438.911	4.616	50	30		IJEARO
Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C)CC2)c1Cc1ccc(Cl)cc1	ZINC000005354627	132275332	/nfs/dbraw/zinc/27/53/32/132275332.db2.gz	XTSRBTJWVWGYAO-UHFFFAOYSA-N	1	0	429.955	4.664	50	30		IJEARO
C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C(C)C	ZINC000036304778	518311187	/nfs/dbraw/zinc/31/11/87/518311187.db2.gz	WSWJHSJLOMTAOH-XMMPIXPASA-N	1	0	447.579	4.503	50	30		IJEARO
C=CCC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1	ZINC000036315997	518723559	/nfs/dbraw/zinc/72/35/59/518723559.db2.gz	CDTFSQLLGVDMQY-QHCPKHFHSA-N	1	0	449.595	4.963	50	30		IJEARO
C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C	ZINC000036308077	518987336	/nfs/dbraw/zinc/98/73/36/518987336.db2.gz	UCVAHBPUYLOFQB-QHCPKHFHSA-N	1	0	449.595	4.901	50	30		IJEARO
CN(Cc1ccccc1)C1(C[NH2+]Cc2ccc(C#CC(C)(C)O)s2)Cc2ccccc2C1	ZINC000020538283	523342011	/nfs/dbraw/zinc/34/20/11/523342011.db2.gz	PLWNLZXSXQYIJP-UHFFFAOYSA-N	1	0	444.644	4.630	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000016711560	556630078	/nfs/dbraw/zinc/63/00/78/556630078.db2.gz	WACBAZQSDVOKKE-LJQANCHMSA-N	1	0	433.335	4.523	50	30		IJEARO
Cc1cc(N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)n2c3ccccc3nc2c1C#N	ZINC000005587604	556827085	/nfs/dbraw/zinc/82/70/85/556827085.db2.gz	OSLXDEVZTFPZET-UHFFFAOYSA-N	1	0	425.580	4.758	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1	ZINC000102882212	557408062	/nfs/dbraw/zinc/40/80/62/557408062.db2.gz	AYLIWWLDKCRROO-NHFXJNLRSA-N	1	0	447.362	4.757	50	30		IJEARO
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000104215076	557452801	/nfs/dbraw/zinc/45/28/01/557452801.db2.gz	JPJXQUVUDZEKHH-NHFXJNLRSA-N	1	0	447.362	4.675	50	30		IJEARO
COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)C[C@](O)(C#Cc3ccccc3)[C@@H]2C)cc1	ZINC000004133157	568803830	/nfs/dbraw/zinc/80/38/30/568803830.db2.gz	HMDKFBMFWMDKHX-PLOYFGMMSA-N	1	0	427.544	4.898	50	30		IJEARO
C=C(C)C[N@@H+](CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)Cc1ccccc1	ZINC000012053268	568821222	/nfs/dbraw/zinc/82/12/22/568821222.db2.gz	KVQSVHFQYQJGHI-UHFFFAOYSA-N	1	0	437.565	4.662	50	30		IJEARO
CCN(CC)c1ccc(C=[NH+]N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1	ZINC000244652081	568915276	/nfs/dbraw/zinc/91/52/76/568915276.db2.gz	GZMBWNGPTLRKCP-UHFFFAOYSA-N	1	0	440.591	4.960	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000020130220	569335225	/nfs/dbraw/zinc/33/52/25/569335225.db2.gz	JBGQLNYTRDERDY-HXUWFJFHSA-N	1	0	447.362	4.914	50	30		IJEARO
COc1ccc(C)cc1NC(=O)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1	ZINC000096309833	569392414	/nfs/dbraw/zinc/39/24/14/569392414.db2.gz	YQDYZSKTCFIMSP-RUZDIDTESA-N	1	0	448.571	4.644	50	30	biogenic	IJEARO
C=C(C)C[N@@H+](CC)Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1	ZINC000012281548	518600735	/nfs/dbraw/zinc/60/07/35/518600735.db2.gz	MJBOEDVUCNKBDX-XMMPIXPASA-N	1	0	449.982	4.946	50	30		IJEARO
C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1	ZINC000020231573	519048888	/nfs/dbraw/zinc/04/88/88/519048888.db2.gz	MCHNPGSVBDNDHM-DEOSSOPVSA-N	1	0	448.563	4.562	50	30		IJEARO
C=C[C@@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1	ZINC000036308857	519299487	/nfs/dbraw/zinc/29/94/87/519299487.db2.gz	IFLVZUKRBYZXMF-SHQCIBLASA-N	1	0	447.579	4.891	50	30		IJEARO
CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)s1	ZINC000012476448	519329478	/nfs/dbraw/zinc/32/94/78/519329478.db2.gz	CHNDWBVXUPYHJS-SFHVURJKSA-N	1	0	428.573	4.641	50	30		IJEARO
CCC[N@@H+]1CC=C2C(C)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC(C)C)c(OCC)c3)[C@@H]2C1	ZINC000095481011	519841989	/nfs/dbraw/zinc/84/19/89/519841989.db2.gz	BZHILYJWICFEAY-QPPBQGQZSA-N	1	0	434.584	4.504	50	30		IJEARO
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000020131023	556987780	/nfs/dbraw/zinc/98/77/80/556987780.db2.gz	JJVRKEHLUFERFZ-NRFANRHFSA-N	1	0	426.944	4.603	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1	ZINC000020135272	556988047	/nfs/dbraw/zinc/98/80/47/556988047.db2.gz	MVBWYDDITZSAAW-OAQYLSRUSA-N	1	0	426.944	4.569	50	30		IJEARO
Cc1ccc(NC(=NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)NCc2ccncc2)cc1	ZINC000045940095	557548683	/nfs/dbraw/zinc/54/86/83/557548683.db2.gz	TYTPIQAQQQIJMB-UHFFFAOYSA-N	1	0	441.579	4.774	50	30		IJEARO
C=CCOc1ccccc1C[NH+]1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1	ZINC000015071136	563017543	/nfs/dbraw/zinc/01/75/43/563017543.db2.gz	DZYGCWNMJRMHQL-UHFFFAOYSA-N	1	0	434.580	4.921	50	30		IJEARO
C=CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C	ZINC000104999497	568623909	/nfs/dbraw/zinc/62/39/09/568623909.db2.gz	GHADVQLYUVMBMH-JOCHJYFZSA-N	1	0	429.605	4.598	50	30		IJEARO
[NH2+]=C(NCc1ccco1)SCc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1	ZINC000019672903	568894650	/nfs/dbraw/zinc/89/46/50/568894650.db2.gz	YJSFMDYLKMIVMG-UHFFFAOYSA-N	1	0	430.942	4.646	50	30		IJEARO
COc1ccc(C(=O)/C=C\c2cn(C[C@@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1	ZINC000096498691	569400869	/nfs/dbraw/zinc/40/08/69/569400869.db2.gz	SFTBTYLQZYDNTR-QPMFXJJASA-N	1	0	432.564	4.783	50	30		IJEARO
CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000009275762	569518383	/nfs/dbraw/zinc/51/83/83/569518383.db2.gz	NVXOZJGJEZJESP-AYWGPLOBSA-N	1	0	432.520	4.540	50	30		IJEARO
O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)Oc1ccccc1	ZINC000025558158	569587302	/nfs/dbraw/zinc/58/73/02/569587302.db2.gz	LVIGVSOVQKSQJA-UHFFFAOYSA-N	1	0	426.334	4.537	50	30		IJEARO
C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C	ZINC000036301586	123247326	/nfs/dbraw/zinc/24/73/26/123247326.db2.gz	XPJGRHXRRLTYEJ-JOCHJYFZSA-N	1	0	435.568	4.653	50	30		IJEARO
C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C	ZINC000036345869	518303916	/nfs/dbraw/zinc/30/39/16/518303916.db2.gz	KXFUWIIKEAKXCX-DEOSSOPVSA-N	1	0	447.579	4.503	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCN(c5cccc(OC)c5)[C@H](C)C4)[C@H]3C[C@H]12	ZINC000072324081	518662972	/nfs/dbraw/zinc/66/29/72/518662972.db2.gz	QJALQDMFCVLXKM-FJKKEWJSSA-N	1	0	438.612	4.520	50	30	biogenic	IJEARO
C=CCN1C[C@@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000022028879	518870496	/nfs/dbraw/zinc/87/04/96/518870496.db2.gz	KQWVAUSXZDRQPZ-OREGWCPLSA-N	1	0	449.639	4.847	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000019582294	556820147	/nfs/dbraw/zinc/82/01/47/556820147.db2.gz	HPFDALMCJKWKQF-QGZVFWFLSA-N	1	0	439.364	4.585	50	30		IJEARO
Cc1ccc(-c2ccc(CCC(=O)NCCC[NH+](C)C)n2-c2ccc(CC#N)cc2)c(C)c1	ZINC000023336020	557348533	/nfs/dbraw/zinc/34/85/33/557348533.db2.gz	GSBWZFAORTVVGD-UHFFFAOYSA-N	1	0	442.607	4.828	50	30		IJEARO
Cc1cccc(NC(=NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)NCc2ccncc2)c1	ZINC000045940098	557548625	/nfs/dbraw/zinc/54/86/25/557548625.db2.gz	WDIDKNLLKRKFTK-UHFFFAOYSA-N	1	0	441.579	4.774	50	30		IJEARO
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1	ZINC000058967365	568759490	/nfs/dbraw/zinc/75/94/90/568759490.db2.gz	REYOSFFVSPQLRL-UHFFFAOYSA-N	1	0	438.984	4.848	50	30		IJEARO
CCOc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OC	ZINC000245318937	568914859	/nfs/dbraw/zinc/91/48/59/568914859.db2.gz	XQDQCEMJYLQKKO-UHFFFAOYSA-N	1	0	427.548	4.815	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@@H]12	ZINC000006623658	568941961	/nfs/dbraw/zinc/94/19/61/568941961.db2.gz	KWBZASDHYSHVQB-JPZIENGSSA-N	1	0	425.569	4.634	50	30	biogenic	IJEARO
COc1ccc(NC(=O)N2CCC[C@]3(C2)Nc2cccnc2[NH+]=C3NC2CCCC2)c(C)c1	ZINC000096309841	569392428	/nfs/dbraw/zinc/39/24/28/569392428.db2.gz	CHYNNLTVHAAAIF-RUZDIDTESA-N	1	0	448.571	4.644	50	30	biogenic	IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12	ZINC000008740046	569472811	/nfs/dbraw/zinc/47/28/11/569472811.db2.gz	RTGZNAKHJPYKJA-JRACBGNKSA-N	1	0	439.596	4.937	50	30	biogenic	IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCN(c5cccc(OC)c5)[C@@H](C)C4)[C@H]3C[C@H]12	ZINC000072324082	518663615	/nfs/dbraw/zinc/66/36/15/518663615.db2.gz	QJALQDMFCVLXKM-IGKJQPKHSA-N	1	0	438.612	4.520	50	30	biogenic	IJEARO
CCCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)NCc3ccco3)CC2)CC1	ZINC000102997865	519974975	/nfs/dbraw/zinc/97/49/75/519974975.db2.gz	VBUFRVQKEGPXIG-UHFFFAOYSA-N	1	0	445.648	4.740	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)o1	ZINC000019973775	520601348	/nfs/dbraw/zinc/60/13/48/520601348.db2.gz	AAOJOBRZBNQXNK-FQEVSTJZSA-N	1	0	430.932	4.552	50	30		IJEARO
COc1cccc(/C=C2\Oc3c(c(C)c(C[NH+]4CCCC4)c([O-])c3C[NH+]3CCCC3)C2=O)c1	ZINC000011865254	556664326	/nfs/dbraw/zinc/66/43/26/556664326.db2.gz	SSFBNZQGXCAXBU-HAHDFKILSA-N	1	0	448.563	4.517	50	30		IJEARO
CCOc1ccc(NC(=[NH2+])Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)cc1	ZINC000018249885	556688159	/nfs/dbraw/zinc/68/81/59/556688159.db2.gz	QBJRRKZANQRICG-UHFFFAOYSA-N	1	0	429.933	4.585	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Cl)c1	ZINC000019973790	556956392	/nfs/dbraw/zinc/95/63/92/556956392.db2.gz	NSABSGAHJPSGTN-LJQANCHMSA-N	1	0	432.973	4.712	50	30		IJEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000020023523	556966072	/nfs/dbraw/zinc/96/60/72/556966072.db2.gz	MHTGKXDPFSAYBK-IBGZPJMESA-N	1	0	433.335	4.523	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)C)cc1	ZINC000020135502	556988329	/nfs/dbraw/zinc/98/83/29/556988329.db2.gz	BRBYUEUVJUBFJY-OAQYLSRUSA-N	1	0	426.582	4.792	50	30		IJEARO
COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1C)[N@@+](C)(Cc1ccccc1)CC3)OCO2	ZINC000247639619	557162598	/nfs/dbraw/zinc/16/25/98/557162598.db2.gz	GKJIFNWAKLZNLW-FUFSCUOVSA-O	1	0	445.539	4.615	50	30	biogenic	IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1	ZINC000102882210	557408105	/nfs/dbraw/zinc/40/81/05/557408105.db2.gz	AYLIWWLDKCRROO-YDJIHCHBSA-N	1	0	447.362	4.757	50	30		IJEARO
COc1cccc(NC(=S)C(C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1	ZINC000009403309	562970014	/nfs/dbraw/zinc/97/00/14/562970014.db2.gz	QZMCVSZUVGMMBB-UHFFFAOYSA-O	1	0	429.468	4.635	50	30		IJEARO
COc1cccc([C@H](CNC(=O)c2ccnc(-c3ccccc3)c2[N+](=O)[O-])[NH+]2CCCC2)c1	ZINC000328592243	569317182	/nfs/dbraw/zinc/31/71/82/569317182.db2.gz	XMFGCLAIVQLOBZ-QFIPXVFZSA-N	1	0	446.507	4.807	50	30		IJEARO
C#CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1	ZINC000036345932	518309127	/nfs/dbraw/zinc/30/91/27/518309127.db2.gz	NSXSHNQUFISTRZ-XMMPIXPASA-N	1	0	447.579	4.504	50	30		IJEARO
C=CCC(O)(CC=C)C[NH2+]C1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1	ZINC000012151837	518687579	/nfs/dbraw/zinc/68/75/79/518687579.db2.gz	PLCDBKDJUJMTRM-UHFFFAOYSA-N	1	0	447.623	4.700	50	30		IJEARO
C=CCNC(=S)C(C(=O)c1ccc(Br)cc1)[n+]1ccc(C(C)(C)C)cc1	ZINC000021841976	518822891	/nfs/dbraw/zinc/82/28/91/518822891.db2.gz	MAZBCYRRGMRXAF-UHFFFAOYSA-O	1	0	432.407	4.749	50	30		IJEARO
C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)Cc1ccccc1	ZINC000036156247	518986751	/nfs/dbraw/zinc/98/67/51/518986751.db2.gz	BDTNETPEFKLYLV-DEOSSOPVSA-N	1	0	447.579	4.508	50	30		IJEARO
C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C	ZINC000036306412	518993318	/nfs/dbraw/zinc/99/33/18/518993318.db2.gz	VSWJUMISZWCDQH-HSZRJFAPSA-N	1	0	449.595	4.962	50	30		IJEARO
COc1ccc(CC/[NH+]=C/c2ccc(Oc3nccc(C(F)(F)F)n3)cc2)cc1OC	ZINC000003045568	555882726	/nfs/dbraw/zinc/88/27/26/555882726.db2.gz	FNEISJGMBWMEQG-VULFUBBASA-N	1	0	431.414	4.967	50	30		IJEARO
COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1	ZINC000008430660	556170561	/nfs/dbraw/zinc/17/05/61/556170561.db2.gz	SFTBTYLQZYDNTR-MEWQITQSSA-N	1	0	432.564	4.783	50	30		IJEARO
C=CCN(C(=O)c1cc(C)cc(C)c1)C1(C(=O)Nc2ccccc2)CC[NH+](C(C)C)CC1	ZINC000006595227	562948162	/nfs/dbraw/zinc/94/81/62/562948162.db2.gz	NXFDWWYLIGCLMG-UHFFFAOYSA-N	1	0	433.596	4.813	50	30		IJEARO
C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(C)cc4)c(C(F)(F)F)nn32)CC1	ZINC000015840017	568828712	/nfs/dbraw/zinc/82/87/12/568828712.db2.gz	CWNJDSRODUVWCH-UHFFFAOYSA-N	1	0	429.490	4.730	50	30		IJEARO
C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(C(=O)NCC[NH+](CC)CC)cc1	ZINC000016711540	569159934	/nfs/dbraw/zinc/15/99/34/569159934.db2.gz	IZVWXARRNRAFJX-RFBIWTDZSA-N	1	0	434.609	4.707	50	30		IJEARO
CCCc1cc(N2CC[NH+](Cc3ccc(OC)cc3)CC2)n2c3ccccc3nc2c1C#N	ZINC000020169558	569354076	/nfs/dbraw/zinc/35/40/76/569354076.db2.gz	CAVGAOGEAJECCS-UHFFFAOYSA-N	1	0	439.563	4.642	50	30		IJEARO
O=C(Nc1cccc(F)c1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NCc1ccccc1	ZINC000096309706	569392292	/nfs/dbraw/zinc/39/22/92/569392292.db2.gz	HRWNOZNBRVJSCO-UHFFFAOYSA-N	1	0	444.514	4.724	50	30	biogenic	IJEARO
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)c1C#N	ZINC000057270805	569430342	/nfs/dbraw/zinc/43/03/42/569430342.db2.gz	YDXRNMDWAKIWQB-QGZVFWFLSA-N	1	0	447.564	4.859	50	30		IJEARO
C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1	ZINC000036308555	518984147	/nfs/dbraw/zinc/98/41/47/518984147.db2.gz	XTRRDLDKKKWJIB-QHCPKHFHSA-N	1	0	435.568	4.749	50	30		IJEARO
O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CC[NH+](Cc2cc(C#CCO)cs2)CC1	ZINC000012704431	527309377	/nfs/dbraw/zinc/30/93/77/527309377.db2.gz	HRZIOTPTDSMRRK-UHFFFAOYSA-N	1	0	448.563	4.749	50	30		IJEARO
COc1ccc(/C(C)=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OC	ZINC000019867090	556934717	/nfs/dbraw/zinc/93/47/17/556934717.db2.gz	RXFUNBUIOBCEFM-USHMODERSA-N	1	0	427.548	4.815	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12	ZINC000025076700	568634520	/nfs/dbraw/zinc/63/45/20/568634520.db2.gz	RTGZNAKHJPYKJA-HPWLATBNSA-N	1	0	439.596	4.937	50	30		IJEARO
C=C(C)CN(CC)C(=O)C1CC[NH+](Cc2ccc(OCc3ccccc3)c(OC)c2)CC1	ZINC000009112985	568817831	/nfs/dbraw/zinc/81/78/31/568817831.db2.gz	XPHQEVWPBJUJSA-UHFFFAOYSA-N	1	0	436.596	4.911	50	30		IJEARO
C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)CC1	ZINC000011909999	568820894	/nfs/dbraw/zinc/82/08/94/568820894.db2.gz	YVQQZIFLHJAGKE-VIZSFHNOSA-N	1	0	438.641	4.925	50	30		IJEARO
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000020029375	569332479	/nfs/dbraw/zinc/33/24/79/569332479.db2.gz	QBNHKLZUVOKEDD-NRFANRHFSA-N	1	0	426.944	4.569	50	30		IJEARO
COc1ccc(NC(=O)N2CCC[C@@]3(C2)Nc2cccnc2[NH+]=C3NC2CCCC2)c(C)c1	ZINC000096309842	569392493	/nfs/dbraw/zinc/39/24/93/569392493.db2.gz	CHYNNLTVHAAAIF-VWLOTQADSA-N	1	0	448.571	4.644	50	30	biogenic	IJEARO
COc1ccc([C@@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)[NH+](C)C)cc1OC	ZINC000027990738	569405475	/nfs/dbraw/zinc/40/54/75/569405475.db2.gz	OQIKEEGAQXCCOE-GOSISDBHSA-N	1	0	426.904	4.599	50	30		IJEARO
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000008986131	569494828	/nfs/dbraw/zinc/49/48/28/569494828.db2.gz	IIQGBKNQHCOHHF-AYWGPLOBSA-N	1	0	438.568	4.865	50	30		IJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@H]12	ZINC000012662011	518661872	/nfs/dbraw/zinc/66/18/72/518661872.db2.gz	KWBZASDHYSHVQB-AYHRVEBUSA-N	1	0	425.569	4.634	50	30	biogenic	IJEARO
C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C	ZINC000036301583	518985752	/nfs/dbraw/zinc/98/57/52/518985752.db2.gz	XPJGRHXRRLTYEJ-QFIPXVFZSA-N	1	0	435.568	4.653	50	30		IJEARO
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12	ZINC000012870752	526107582	/nfs/dbraw/zinc/10/75/82/526107582.db2.gz	FLCVPFHJPVPDPQ-WHVHPGTHSA-N	1	0	448.607	4.970	50	30	biogenic	IJEARO
Cc1ccc(NC(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC2CCCC2)c(C)c1	ZINC000096309734	557776435	/nfs/dbraw/zinc/77/64/35/557776435.db2.gz	WFAFBXKMYUNWDI-UHFFFAOYSA-N	1	0	432.572	4.944	50	30	biogenic	IJEARO
COc1ccc(NC(=NC(=O)c2cccc(C)c2)N2CC[NH+](C3CCCCC3)CC2)cc1	ZINC000015729051	568813307	/nfs/dbraw/zinc/81/33/07/568813307.db2.gz	WQWYYLGWWQHCFC-UHFFFAOYSA-N	1	0	434.584	4.562	50	30		IJEARO
C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1	ZINC000020233486	569357248	/nfs/dbraw/zinc/35/72/48/569357248.db2.gz	IZARCNOONNIBPU-XMMPIXPASA-N	1	0	448.563	4.562	50	30		IJEARO