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(CN2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)CC1	ZINC000012479628	518642422	/nfs/dbraw/zinc/64/24/22/518642422.db2.gz	ZXZGFYQTAZTQTG-HXUWFJFHSA-N	0	3	447.019	4.862	50	30		IJEAHN
Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(Cc4cc(C#CCO)cs4)C3)c2)c1	ZINC000012431923	524110452	/nfs/dbraw/zinc/11/04/52/524110452.db2.gz	RXZKKQRPCJMEKF-DEOSSOPVSA-N	0	3	444.600	4.918	50	30		IJEAHN
COc1cc2c(cc1OC)CN(/C=N/c1sc3c(c1C#N)CC(C)(C)NC3(C)C)CC2	ZINC000001205131	555680258	/nfs/dbraw/zinc/68/02/58/555680258.db2.gz	BHPFUTZIFGNLOE-VULFUBBASA-N	0	3	438.597	4.514	50	30		IJEAHN
Cc1cccc(CC2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)N(c3ccccc3)C2=O)c1	ZINC000011565625	556342030	/nfs/dbraw/zinc/34/20/30/556342030.db2.gz	WWXIIFZNKZWTJH-AKFYTOGBSA-N	0	3	444.516	4.984	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1	ZINC000017162222	556670730	/nfs/dbraw/zinc/67/07/30/556670730.db2.gz	DCGVGTNDKNLKIE-NRFANRHFSA-N	0	3	426.944	4.569	50	30		IJEAHN
C=CCn1c(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1	ZINC000026118296	557235220	/nfs/dbraw/zinc/23/52/20/557235220.db2.gz	XYMLLEOYUXZIOC-INIZCTEOSA-N	0	3	447.545	4.816	50	30		IJEAHN
C=CCn1c(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1	ZINC000026118290	557235275	/nfs/dbraw/zinc/23/52/75/557235275.db2.gz	XYMLLEOYUXZIOC-MRXNPFEDSA-N	0	3	447.545	4.816	50	30		IJEAHN
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1	ZINC000025521595	568662298	/nfs/dbraw/zinc/66/22/98/568662298.db2.gz	VZFWTMNSAGZRKV-UHFFFAOYSA-N	0	3	438.531	4.909	50	30		IJEAHN
CCc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	ZINC000016731454	568792567	/nfs/dbraw/zinc/79/25/67/568792567.db2.gz	QXOGLXKXEUCFKR-HSZRJFAPSA-N	0	3	438.543	4.617	50	30		IJEAHN
CCc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)C(=O)C(=O)N2CCN(CC)CC)cc1	ZINC000016731454	568792568	/nfs/dbraw/zinc/79/25/68/568792568.db2.gz	QXOGLXKXEUCFKR-HSZRJFAPSA-N	0	3	438.543	4.617	50	30		IJEAHN
CC(C)(CO)[C@@H](NCCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1cccs1	ZINC000239761610	569139922	/nfs/dbraw/zinc/13/99/22/569139922.db2.gz	CJXAVEMKESPEMG-FQEVSTJZSA-N	0	3	431.627	4.628	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12	ZINC000004082415	569458723	/nfs/dbraw/zinc/45/87/23/569458723.db2.gz	KWBZASDHYSHVQB-APGSGDLVSA-N	0	3	425.569	4.634	50	30	biogenic	IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)cc1	ZINC000009185127	569510059	/nfs/dbraw/zinc/51/00/59/569510059.db2.gz	NNKREHIESIOVEP-AYWGPLOBSA-N	0	3	432.520	4.505	50	30		IJEAHN
CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1	ZINC000055271639	521180153	/nfs/dbraw/zinc/18/01/53/521180153.db2.gz	XPTPHHDLOYGETJ-AREMUKBSSA-N	0	3	439.621	4.649	50	30		IJEAHN
CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CNC(C)(C)CC	ZINC000082107508	521372910	/nfs/dbraw/zinc/37/29/10/521372910.db2.gz	RCRQCEQDQZGWSB-UHFFFAOYSA-N	0	3	434.558	4.975	50	30		IJEAHN
Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(Cc4cc(C#CCO)cs4)C3)c2)c1	ZINC000012431922	524109558	/nfs/dbraw/zinc/10/95/58/524109558.db2.gz	RXZKKQRPCJMEKF-XMMPIXPASA-N	0	3	444.600	4.918	50	30		IJEAHN
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022066510	563025489	/nfs/dbraw/zinc/02/54/89/563025489.db2.gz	KQWVAUSXZDRQPZ-UMTXDNHDSA-N	0	3	449.639	4.847	50	30	in-vitro	IJEAHN
Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1	ZINC000014980408	568827850	/nfs/dbraw/zinc/82/78/50/568827850.db2.gz	FLSYLIURCYTTJC-IBGZPJMESA-N	0	3	442.600	4.949	50	30		IJEAHN
Cc1cccc(CC2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)c1	ZINC000028293830	569409561	/nfs/dbraw/zinc/40/95/61/569409561.db2.gz	MWZFPVFXYQBUNG-XHSKXDHISA-N	0	3	444.516	4.984	50	30		IJEAHN
CCc1cc(SCC(=O)C(C#N)c2nc(C)cs2)n2c3ccccc3nc2c1C#N	ZINC000009671843	569558659	/nfs/dbraw/zinc/55/86/59/569558659.db2.gz	FECUDXPXWBXJSH-INIZCTEOSA-N	0	3	431.546	4.655	50	30		IJEAHN
Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(C3CCCCC3)CC2)c1CCC#N	ZINC000004042495	132268890	/nfs/dbraw/zinc/26/88/90/132268890.db2.gz	ZNIKVSZMDYTDTA-UHFFFAOYSA-N	0	3	426.568	4.578	50	30		IJEAHN
C=CCOC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1	ZINC000036306494	518992060	/nfs/dbraw/zinc/99/20/60/518992060.db2.gz	PKVUGGAUXLHVNB-HSZRJFAPSA-N	0	3	449.595	4.963	50	30		IJEAHN
N#CC(C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1cccc(Br)c1	ZINC000000624410	555511710	/nfs/dbraw/zinc/51/17/10/555511710.db2.gz	XNYQRVTZNMFKOB-SFTDATJTSA-N	0	3	439.353	4.958	50	30		IJEAHN
C=C(Cl)Cn1c2cc3c(cc2cc(CN2CC=C(c4ccccc4)CC2)c1=O)OCO3	ZINC000014983189	568827614	/nfs/dbraw/zinc/82/76/14/568827614.db2.gz	LGRIKFGJNSBYBF-UHFFFAOYSA-N	0	3	434.923	4.772	50	30		IJEAHN
Cc1ccc2nc(-c3ccc(-n4cc(O)c(-c5nc6ccccc6[nH]5)c4N)cc3)sc2c1	ZINC000015859747	568847888	/nfs/dbraw/zinc/84/78/88/568847888.db2.gz	NRVSYEXVCRQZIU-UHFFFAOYSA-N	0	3	437.528	4.865	50	30		IJEAHN
C=CCOc1ccccc1CN1CCC[C@H](c2ccnc(SCCN3CCCC3)n2)C1	ZINC000019229501	569316524	/nfs/dbraw/zinc/31/65/24/569316524.db2.gz	JNAIEDNSUZGXDU-NRFANRHFSA-N	0	3	438.641	4.609	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12	ZINC000008918444	569486294	/nfs/dbraw/zinc/48/62/94/569486294.db2.gz	WXTDWTMLFMQYPE-MXCHMSEPSA-N	0	3	444.015	4.938	50	30	biogenic	IJEAHN
C=C(C)[C@@H]1CC=C(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)CC1	ZINC000012712848	518642403	/nfs/dbraw/zinc/64/24/03/518642403.db2.gz	TWRIRTDCPXTFHQ-HXUWFJFHSA-N	0	3	448.567	4.804	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@H]12	ZINC000061992828	518662701	/nfs/dbraw/zinc/66/27/01/518662701.db2.gz	YNCPTBSBAATVIL-MXCHMSEPSA-N	0	3	429.004	4.776	50	30	biogenic	IJEAHN
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]312	ZINC000035363872	524226480	/nfs/dbraw/zinc/22/64/80/524226480.db2.gz	MGHKTKFVTLEAEQ-OOZCZYHYSA-N	0	3	441.999	4.955	50	30	biogenic	IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000102728157	557370634	/nfs/dbraw/zinc/37/06/34/557370634.db2.gz	AUBOCHNEOREIQI-MRJHHRETSA-N	0	3	440.609	4.809	50	30		IJEAHN
C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2OC)CC1	ZINC000012052017	568821320	/nfs/dbraw/zinc/82/13/20/568821320.db2.gz	AZISBOTYTHGLBJ-UHFFFAOYSA-N	0	3	446.551	4.546	50	30		IJEAHN
C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC	ZINC000169677994	568990602	/nfs/dbraw/zinc/99/06/02/568990602.db2.gz	CNVNWVGJKBALJK-XUZZJYLKSA-N	0	3	447.579	4.584	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)C)cc1	ZINC000019911210	569331911	/nfs/dbraw/zinc/33/19/11/569331911.db2.gz	IXXWCMGUHVKEAP-HSZRJFAPSA-N	0	3	438.543	4.869	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)C)cc1	ZINC000019911210	569331912	/nfs/dbraw/zinc/33/19/12/569331912.db2.gz	IXXWCMGUHVKEAP-HSZRJFAPSA-N	0	3	438.543	4.869	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000020029377	569332493	/nfs/dbraw/zinc/33/24/93/569332493.db2.gz	QBNHKLZUVOKEDD-OAQYLSRUSA-N	0	3	426.944	4.569	50	30		IJEAHN
Cc1cccc(CC2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)c1	ZINC000028293828	569409553	/nfs/dbraw/zinc/40/95/53/569409553.db2.gz	MWZFPVFXYQBUNG-AKFYTOGBSA-N	0	3	444.516	4.984	50	30		IJEAHN
C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC	ZINC000036308422	518303707	/nfs/dbraw/zinc/30/37/07/518303707.db2.gz	CNVNWVGJKBALJK-URXFXBBRSA-N	0	3	447.579	4.584	50	30		IJEAHN
CCOC(=O)[C@]1(CCc2ccccc2)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1	ZINC000055271637	521353159	/nfs/dbraw/zinc/35/31/59/521353159.db2.gz	XPTPHHDLOYGETJ-SANMLTNESA-N	0	3	439.621	4.649	50	30		IJEAHN
C[C@H](NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2)c1ccccc1	ZINC000012856669	524976793	/nfs/dbraw/zinc/97/67/93/524976793.db2.gz	JQCVUKBJLQLUPV-INIZCTEOSA-N	0	3	448.617	4.639	50	30		IJEAHN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000020171003	556994898	/nfs/dbraw/zinc/99/48/98/556994898.db2.gz	VXDIALUPDBOOKO-XMMPIXPASA-N	0	3	448.563	4.515	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(OC)c5)[C@H](C)C4)[C@H]3C[C@@H]12	ZINC000035361001	568880499	/nfs/dbraw/zinc/88/04/99/568880499.db2.gz	QJALQDMFCVLXKM-XJJWBQLWSA-N	0	3	438.612	4.520	50	30	biogenic	IJEAHN
C=CCOC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1	ZINC000169677853	568990155	/nfs/dbraw/zinc/99/01/55/568990155.db2.gz	LJSRIWKWPPRQOD-XMMPIXPASA-N	0	3	449.595	4.754	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000020130218	569335304	/nfs/dbraw/zinc/33/53/04/569335304.db2.gz	JBGQLNYTRDERDY-FQEVSTJZSA-N	0	3	447.362	4.914	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12	ZINC000008764306	569474635	/nfs/dbraw/zinc/47/46/35/569474635.db2.gz	KWBZASDHYSHVQB-HHEFNYPUSA-N	0	3	425.569	4.634	50	30	biogenic	IJEAHN
C=C(C)CN(CC)Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1	ZINC000012281547	518600368	/nfs/dbraw/zinc/60/03/68/518600368.db2.gz	MJBOEDVUCNKBDX-DEOSSOPVSA-N	0	3	449.982	4.946	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1	ZINC000017162226	556670819	/nfs/dbraw/zinc/67/08/19/556670819.db2.gz	DCGVGTNDKNLKIE-OAQYLSRUSA-N	0	3	426.944	4.569	50	30		IJEAHN
COc1ccc(C[N-]C(=S)C(C(=O)c2cc(C)c(C)cc2C)[n+]2cccc(C)c2)cc1	ZINC000003335871	556812883	/nfs/dbraw/zinc/81/28/83/556812883.db2.gz	HIFSZCDBRWWTBI-UHFFFAOYSA-O	0	3	433.597	4.945	50	30		IJEAHN
CN1CCC[C@@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000083877864	568784314	/nfs/dbraw/zinc/78/43/14/568784314.db2.gz	FRWBENNIVCMOIL-CVDCTZTESA-N	0	3	446.469	4.777	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12	ZINC000012866668	518661911	/nfs/dbraw/zinc/66/19/11/518661911.db2.gz	WXTDWTMLFMQYPE-LEKAPFLCSA-N	0	3	444.015	4.938	50	30	biogenic	IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000013550464	520660732	/nfs/dbraw/zinc/66/07/32/520660732.db2.gz	SJLQBAKEHSSHNZ-NRFANRHFSA-N	0	3	440.609	4.966	50	30		IJEAHN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000013551266	526021959	/nfs/dbraw/zinc/02/19/59/526021959.db2.gz	PBVULEZWBQTRCN-HXUWFJFHSA-N	0	3	447.362	4.832	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000019582291	556820217	/nfs/dbraw/zinc/82/02/17/556820217.db2.gz	HPFDALMCJKWKQF-KRWDZBQOSA-N	0	3	439.364	4.585	50	30		IJEAHN
CN1CCC[C@@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000107352944	557535469	/nfs/dbraw/zinc/53/54/69/557535469.db2.gz	FRWBENNIVCMOIL-WMZHIEFXSA-N	0	3	446.469	4.777	50	30		IJEAHN
Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1	ZINC000014980411	568827909	/nfs/dbraw/zinc/82/79/09/568827909.db2.gz	FLSYLIURCYTTJC-LJQANCHMSA-N	0	3	442.600	4.949	50	30		IJEAHN
COc1ccc([C@@H](CNC(=O)c2ccccc2-c2ccccc2C#N)N2CCCC2)cc1	ZINC000008735922	569472628	/nfs/dbraw/zinc/47/26/28/569472628.db2.gz	XOFMOFMSZUKWNN-AREMUKBSSA-N	0	3	425.532	4.801	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@H]12	ZINC000061992831	518661438	/nfs/dbraw/zinc/66/14/38/518661438.db2.gz	YNCPTBSBAATVIL-FYEJASGKSA-N	0	3	429.004	4.776	50	30	biogenic	IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(OC)cc5)[C@@H](C)C4)[C@H]3C[C@H]12	ZINC000061992874	518663899	/nfs/dbraw/zinc/66/38/99/518663899.db2.gz	NXYQZNKEFFIDPK-IGKJQPKHSA-N	0	3	438.612	4.520	50	30	biogenic	IJEAHN
C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C(C)C	ZINC000036316030	518986312	/nfs/dbraw/zinc/98/63/12/518986312.db2.gz	WPVDFAKUJMOHSC-QHCPKHFHSA-N	0	3	449.595	4.962	50	30		IJEAHN
CC(C)(O)C#Cc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)s1	ZINC000012476453	519329220	/nfs/dbraw/zinc/32/92/20/519329220.db2.gz	CHNDWBVXUPYHJS-GOSISDBHSA-N	0	3	428.573	4.641	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1Cl	ZINC000013617933	520654265	/nfs/dbraw/zinc/65/42/65/520654265.db2.gz	GORRAJAFVGSUAJ-PQIDUSIDSA-N	0	3	438.955	4.660	50	30		IJEAHN
COc1ccc(CN[C@](C)(CNC(=O)OC(C)(C)C)CC(C)C)cc1OCCCC#N	ZINC000089802396	524096175	/nfs/dbraw/zinc/09/61/75/524096175.db2.gz	OCDQDRTYEDCPHF-DEOSSOPVSA-N	0	3	433.593	4.797	50	30		IJEAHN
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CC=C(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	ZINC000082051424	525345979	/nfs/dbraw/zinc/34/59/79/525345979.db2.gz	QCNKAZWHIYYSCC-WIAZEZMVSA-N	0	3	441.999	4.956	50	30	biogenic	IJEAHN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN[C@@H](C)c2ccc3c(c2)CCCC3)c1C#N	ZINC000012913355	525685948	/nfs/dbraw/zinc/68/59/48/525685948.db2.gz	OHRITKITJDEREF-SFHVURJKSA-N	0	3	430.552	4.786	50	30		IJEAHN
N#CC(C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccccc1Br	ZINC000000624417	555511769	/nfs/dbraw/zinc/51/17/69/555511769.db2.gz	WXALYOQZEKPJKA-WOJBJXKFSA-N	0	3	439.353	4.958	50	30		IJEAHN
Cc1nnc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)n1-c1ccccc1C	ZINC000032865513	556450723	/nfs/dbraw/zinc/45/07/23/556450723.db2.gz	WVPVHLOQUXJAME-GOSISDBHSA-N	0	3	445.573	4.976	50	30		IJEAHN
COc1ccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CCN(C3CCCCC3)CC2)cc1	ZINC000015729088	568813306	/nfs/dbraw/zinc/81/33/06/568813306.db2.gz	LYOPXIJSOVHWEA-UHFFFAOYSA-N	0	3	448.611	4.871	50	30		IJEAHN
CN(C)C[C@@H](CNC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccc(Cl)cc1	ZINC000328592019	569317214	/nfs/dbraw/zinc/31/72/14/569317214.db2.gz	NYWKODFAZWCDSR-OAHLLOKOSA-N	0	3	436.339	4.593	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1	ZINC000020150063	569336346	/nfs/dbraw/zinc/33/63/46/569336346.db2.gz	NSYDEJHLMLRBKO-NRFANRHFSA-N	0	3	438.911	4.616	50	30		IJEAHN
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1	ZINC000226829230	569429616	/nfs/dbraw/zinc/42/96/16/569429616.db2.gz	AKUJOPCVVSTSBO-JIMJEQGWSA-N	0	3	445.478	4.763	50	30		IJEAHN
CN(CCC#N)c1ccc(CNCCSc2ncc(C(F)(F)F)cc2Cl)cc1	ZINC000008707030	569470584	/nfs/dbraw/zinc/47/05/84/569470584.db2.gz	BNXUPXAUCWYUOR-UHFFFAOYSA-N	0	3	428.911	4.986	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12	ZINC000012896946	518661982	/nfs/dbraw/zinc/66/19/82/518661982.db2.gz	KWBZASDHYSHVQB-JJMAVDFTSA-N	0	3	425.569	4.634	50	30	biogenic	IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@@H]12	ZINC000012874013	518662105	/nfs/dbraw/zinc/66/21/05/518662105.db2.gz	KWBZASDHYSHVQB-ZJCPUWJZSA-N	0	3	425.569	4.634	50	30	biogenic	IJEAHN
C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C	ZINC000036308081	518993140	/nfs/dbraw/zinc/99/31/40/518993140.db2.gz	UCVAHBPUYLOFQB-HSZRJFAPSA-N	0	3	449.595	4.901	50	30		IJEAHN
N#CC(C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1cccc(Br)c1	ZINC000000624408	555511669	/nfs/dbraw/zinc/51/16/69/555511669.db2.gz	XNYQRVTZNMFKOB-NHCUHLMSSA-N	0	3	439.353	4.958	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000102728153	557370507	/nfs/dbraw/zinc/37/05/07/557370507.db2.gz	AUBOCHNEOREIQI-JBCNATCCSA-N	0	3	440.609	4.809	50	30		IJEAHN
CCOc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCCCC3)c3ccccc23)cc1	ZINC000020439371	569365695	/nfs/dbraw/zinc/36/56/95/569365695.db2.gz	ARJATSLOOVMPBD-MEWQITQSSA-N	0	3	432.564	4.783	50	30		IJEAHN
COc1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N(C)C)cc1	ZINC000028405387	569409918	/nfs/dbraw/zinc/40/99/18/569409918.db2.gz	JBMCMFOEIICMCK-HXUWFJFHSA-N	0	3	426.904	4.502	50	30		IJEAHN
C=CCOC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(CC)CC	ZINC000036248929	518983172	/nfs/dbraw/zinc/98/31/72/518983172.db2.gz	HPTDTPLSOVLANW-QFIPXVFZSA-N	0	3	429.605	4.599	50	30		IJEAHN
O=C1CCCC2=C1C(c1ccco1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2	ZINC000021356308	526969987	/nfs/dbraw/zinc/96/99/87/526969987.db2.gz	QVAJRSGFFPBBCM-QHCPKHFHSA-N	0	3	438.480	4.788	50	30		IJEAHN
CCN1CCN(C2(CNc3oc(-c4ccc(Cl)cc4)nc3C#N)CCCCC2)CC1	ZINC000032593618	556406617	/nfs/dbraw/zinc/40/66/17/556406617.db2.gz	ATKSTEUGAFQWKK-UHFFFAOYSA-N	0	3	427.980	4.619	50	30		IJEAHN
CCOc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CCN(C3CCCCC3)CC2)cc1	ZINC000032946228	557317820	/nfs/dbraw/zinc/31/78/20/557317820.db2.gz	GHTGCZZGWDAARN-UHFFFAOYSA-N	0	3	448.611	4.952	50	30		IJEAHN
CCOc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCCCC3)c3ccccc23)cc1	ZINC000020439367	569365756	/nfs/dbraw/zinc/36/57/56/569365756.db2.gz	ARJATSLOOVMPBD-UXZSZYKQSA-N	0	3	432.564	4.783	50	30		IJEAHN
C=C(Cl)Cn1c2cc3c(cc2cc(CNCc2cccc4ccccc42)c1=O)OCO3	ZINC000059343316	518653391	/nfs/dbraw/zinc/65/33/91/518653391.db2.gz	ZTEVXUUUNZUIID-UHFFFAOYSA-N	0	3	432.907	4.926	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12	ZINC000061992914	518661250	/nfs/dbraw/zinc/66/12/50/518661250.db2.gz	ZXKJZOJZCOHWGC-LEKAPFLCSA-N	0	3	429.004	4.776	50	30	biogenic	IJEAHN
C=CCOC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1	ZINC000036316061	518991498	/nfs/dbraw/zinc/99/14/98/518991498.db2.gz	BIDCQNMQIKYHDG-HSZRJFAPSA-N	0	3	449.595	4.963	50	30		IJEAHN
CC(C)(O)C#Cc1ccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1	ZINC000012441605	519331272	/nfs/dbraw/zinc/33/12/72/519331272.db2.gz	PSWKUAXTLWIDSC-XMMPIXPASA-N	0	3	431.555	4.937	50	30		IJEAHN
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN3CC=C(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	ZINC000082051426	525348106	/nfs/dbraw/zinc/34/81/06/525348106.db2.gz	QCNKAZWHIYYSCC-YPROMPOGSA-N	0	3	441.999	4.956	50	30	biogenic	IJEAHN
Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2ccco2)cc1	ZINC000021356327	525561119	/nfs/dbraw/zinc/56/11/19/525561119.db2.gz	VARLLHRRKSTZBN-XMMPIXPASA-N	0	3	434.517	4.957	50	30		IJEAHN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000013551264	526022459	/nfs/dbraw/zinc/02/24/59/526022459.db2.gz	PBVULEZWBQTRCN-FQEVSTJZSA-N	0	3	447.362	4.832	50	30		IJEAHN
O=C1CCCC2=C1C(c1ccco1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2	ZINC000021356314	526967860	/nfs/dbraw/zinc/96/78/60/526967860.db2.gz	QVAJRSGFFPBBCM-HSZRJFAPSA-N	0	3	438.480	4.788	50	30		IJEAHN
CCn1c(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1	ZINC000032909691	556576819	/nfs/dbraw/zinc/57/68/19/556576819.db2.gz	GKNFENLYOCWCMK-OAHLLOKOSA-N	0	3	435.534	4.650	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1	ZINC000020149874	556990966	/nfs/dbraw/zinc/99/09/66/556990966.db2.gz	NCZPXNXTCWQMKX-NRFANRHFSA-N	0	3	438.911	4.616	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1	ZINC000020188511	569355690	/nfs/dbraw/zinc/35/56/90/569355690.db2.gz	DHKYPQGNKKBKGL-FQEVSTJZSA-N	0	3	447.362	4.914	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1	ZINC000020188511	569355691	/nfs/dbraw/zinc/35/56/91/569355691.db2.gz	DHKYPQGNKKBKGL-FQEVSTJZSA-N	0	3	447.362	4.914	50	30		IJEAHN
COc1ccc(NC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)c(C)c1	ZINC000096309739	569392423	/nfs/dbraw/zinc/39/24/23/569392423.db2.gz	DPWGBNYAVLWPJO-UHFFFAOYSA-N	0	3	448.571	4.644	50	30	biogenic	IJEAHN
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1	ZINC000230037883	569418352	/nfs/dbraw/zinc/41/83/52/569418352.db2.gz	AKUJOPCVVSTSBO-NXCFDTQHSA-N	0	3	445.478	4.763	50	30		IJEAHN
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1	ZINC000230037883	569418353	/nfs/dbraw/zinc/41/83/53/569418353.db2.gz	AKUJOPCVVSTSBO-NXCFDTQHSA-N	0	3	445.478	4.763	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12	ZINC000012654630	518661338	/nfs/dbraw/zinc/66/13/38/518661338.db2.gz	RTGZNAKHJPYKJA-CDBJWCCVSA-N	0	3	439.596	4.937	50	30	biogenic	IJEAHN
C=CCOC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1	ZINC000036308276	518991407	/nfs/dbraw/zinc/99/14/07/518991407.db2.gz	CFZDGKMQTCAHKK-JOCHJYFZSA-N	0	3	435.568	4.655	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)cc1	ZINC000020135481	556988440	/nfs/dbraw/zinc/98/84/40/556988440.db2.gz	OPBDCUHRDBCEEQ-QHCPKHFHSA-N	0	3	432.520	4.661	50	30		IJEAHN
CN1CCC[C@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000083877862	568784286	/nfs/dbraw/zinc/78/42/86/568784286.db2.gz	FRWBENNIVCMOIL-XXBNENTESA-N	0	3	446.469	4.777	50	30		IJEAHN
CN(C)C[C@H](CNC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccc(Cl)cc1	ZINC000328592018	569317224	/nfs/dbraw/zinc/31/72/24/569317224.db2.gz	NYWKODFAZWCDSR-HNNXBMFYSA-N	0	3	436.339	4.593	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000009271379	569517734	/nfs/dbraw/zinc/51/77/34/569517734.db2.gz	MUJQIMGPFHXIBT-AYWGPLOBSA-N	0	3	438.543	4.713	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000009271379	569517735	/nfs/dbraw/zinc/51/77/35/569517735.db2.gz	MUJQIMGPFHXIBT-AYWGPLOBSA-N	0	3	438.543	4.713	50	30		IJEAHN
N#CC(C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccc(Br)cc1	ZINC000000624428	555511993	/nfs/dbraw/zinc/51/19/93/555511993.db2.gz	CFARRRSDEAZGKY-SFTDATJTSA-N	0	3	439.353	4.958	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1	ZINC000100191160	557247011	/nfs/dbraw/zinc/24/70/11/557247011.db2.gz	GNEQMNMQESTYAC-VOCPSOEZSA-N	0	3	438.955	4.660	50	30		IJEAHN
Cc1cccc(-c2ccc(NC(=O)C3CCN(Cc4ccc(C#CCO)s4)CC3)cc2)c1	ZINC000012073709	568821253	/nfs/dbraw/zinc/82/12/53/568821253.db2.gz	OHYMVVSCFXABHF-UHFFFAOYSA-N	0	3	444.600	4.918	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@H]12	ZINC000006623657	568941969	/nfs/dbraw/zinc/94/19/69/568941969.db2.gz	KWBZASDHYSHVQB-MGJIQXSQSA-N	0	3	425.569	4.634	50	30	biogenic	IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12	ZINC000061992913	518660544	/nfs/dbraw/zinc/66/05/44/518660544.db2.gz	ZXKJZOJZCOHWGC-BBPVLXATSA-N	0	3	429.004	4.776	50	30	biogenic	IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@H]12	ZINC000061992830	518661716	/nfs/dbraw/zinc/66/17/16/518661716.db2.gz	YNCPTBSBAATVIL-LEKAPFLCSA-N	0	3	429.004	4.776	50	30	biogenic	IJEAHN
N#CC(C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccccc1Br	ZINC000000624419	555511734	/nfs/dbraw/zinc/51/17/34/555511734.db2.gz	WXALYOQZEKPJKA-PMACEKPBSA-N	0	3	439.353	4.958	50	30		IJEAHN
COc1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N(C)C)cc1	ZINC000028405392	569409924	/nfs/dbraw/zinc/40/99/24/569409924.db2.gz	JBMCMFOEIICMCK-FQEVSTJZSA-N	0	3	426.904	4.502	50	30		IJEAHN
N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1	ZINC000245309068	569502564	/nfs/dbraw/zinc/50/25/64/569502564.db2.gz	AKUJOPCVVSTSBO-CYXNTTPDSA-N	0	3	445.478	4.763	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1	ZINC000009185036	569510074	/nfs/dbraw/zinc/51/00/74/569510074.db2.gz	JRZJLIIWTKBYAX-SBXHHDGASA-N	0	3	434.580	4.882	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1	ZINC000009185036	569510075	/nfs/dbraw/zinc/51/00/75/569510075.db2.gz	JRZJLIIWTKBYAX-SBXHHDGASA-N	0	3	434.580	4.882	50	30		IJEAHN
CC(C)(O)C#Cc1ccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1	ZINC000012441607	519332000	/nfs/dbraw/zinc/33/20/00/519332000.db2.gz	PSWKUAXTLWIDSC-DEOSSOPVSA-N	0	3	431.555	4.937	50	30		IJEAHN
N#CC(c1nc2ccccc2s1)c1cnn(Cc2ccc(Cl)cc2)c(=O)c1Cl	ZINC000013607384	526498199	/nfs/dbraw/zinc/49/81/99/526498199.db2.gz	XYCAYWXXLHQBPR-CQSZACIVSA-N	0	3	427.316	4.864	50	30		IJEAHN
CCn1c(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1	ZINC000032909692	556576744	/nfs/dbraw/zinc/57/67/44/556576744.db2.gz	GKNFENLYOCWCMK-HNNXBMFYSA-N	0	3	435.534	4.650	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000016711558	556630108	/nfs/dbraw/zinc/63/01/08/556630108.db2.gz	WACBAZQSDVOKKE-IBGZPJMESA-N	0	3	433.335	4.523	50	30		IJEAHN
CCN(CC)c1ccc(/C=N/N(C)CCN(C)/N=C/c2ccc(N(CC)CC)cc2)cc1	ZINC000004676365	556872805	/nfs/dbraw/zinc/87/28/05/556872805.db2.gz	HHQKHCBLIXHWBX-GPAWKIAZSA-N	0	3	436.648	4.611	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1	ZINC000020135267	556988178	/nfs/dbraw/zinc/98/81/78/556988178.db2.gz	MVBWYDDITZSAAW-NRFANRHFSA-N	0	3	426.944	4.569	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1	ZINC000020135267	556988181	/nfs/dbraw/zinc/98/81/81/556988181.db2.gz	MVBWYDDITZSAAW-NRFANRHFSA-N	0	3	426.944	4.569	50	30		IJEAHN
CN1CCC[C@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000107352948	557455345	/nfs/dbraw/zinc/45/53/45/557455345.db2.gz	FRWBENNIVCMOIL-AUSIDOKSSA-N	0	3	446.469	4.777	50	30		IJEAHN
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C	ZINC000022454243	563025611	/nfs/dbraw/zinc/02/56/11/563025611.db2.gz	LBLDMHBSVIVJPM-YZIHRLCOSA-N	0	3	435.612	4.544	50	30	in-vivo	IJEAHN
Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(Cc4ccc(C#CCO)s4)C3)c2)c1	ZINC000015076350	568828087	/nfs/dbraw/zinc/82/80/87/568828087.db2.gz	UAUKZZTZNZNNSW-QHCPKHFHSA-N	0	3	444.600	4.918	50	30		IJEAHN
CN1CCc2nc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c(C#N)cc2C1	ZINC000019690965	569326343	/nfs/dbraw/zinc/32/63/43/569326343.db2.gz	LQJOQRJBWJQQQR-UHFFFAOYSA-N	0	3	441.771	4.632	50	30		IJEAHN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000009086018	569500617	/nfs/dbraw/zinc/50/06/17/569500617.db2.gz	HZFJCZRLTNNTQT-QHCPKHFHSA-N	0	3	442.471	4.724	50	30		IJEAHN
CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000009274589	569518207	/nfs/dbraw/zinc/51/82/07/569518207.db2.gz	DIZOTUQIGADFMH-NXLSWJSLSA-N	0	3	446.547	4.930	50	30		IJEAHN
COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NCc2ccc(C#CC(C)(C)O)cc2)cc1	ZINC000012298422	523351750	/nfs/dbraw/zinc/35/17/50/523351750.db2.gz	HPFCNLCTTVEXFX-RUZDIDTESA-N	0	3	443.591	4.807	50	30		IJEAHN
Cc1ccc(N(CCC#N)C(=O)CSC2=NC(C(C)C)C(=O)N2c2ccc(C)cc2)cc1	ZINC000013134062	524897568	/nfs/dbraw/zinc/89/75/68/524897568.db2.gz	FNZYLEDKEKTLDH-QHCPKHFHSA-N	0	3	448.592	4.711	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000020135497	556988307	/nfs/dbraw/zinc/98/83/07/556988307.db2.gz	BRBYUEUVJUBFJY-NRFANRHFSA-N	0	3	426.582	4.792	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1	ZINC000020149876	556990963	/nfs/dbraw/zinc/99/09/63/556990963.db2.gz	NCZPXNXTCWQMKX-OAQYLSRUSA-N	0	3	438.911	4.616	50	30		IJEAHN
N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)nc1SCCN1CCCCC1	ZINC000000663807	557131505	/nfs/dbraw/zinc/13/15/05/557131505.db2.gz	XSZOZGZJCWSGPQ-UHFFFAOYSA-N	0	3	435.471	4.946	50	30		IJEAHN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000102863077	557403188	/nfs/dbraw/zinc/40/31/88/557403188.db2.gz	UQLQICAJUHQNDN-AYWGPLOBSA-N	0	3	442.471	4.568	50	30		IJEAHN
CCCN1CC=C2C(C)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@@H]2C1	ZINC000108520508	557542933	/nfs/dbraw/zinc/54/29/33/557542933.db2.gz	BZHILYJWICFEAY-ZJSXRUAMSA-N	0	3	434.584	4.504	50	30		IJEAHN
C=CCOc1ccccc1CN1CCC[C@@H](c2ccnc(SCCN3CCCC3)n2)C1	ZINC000019229499	569316479	/nfs/dbraw/zinc/31/64/79/569316479.db2.gz	JNAIEDNSUZGXDU-OAQYLSRUSA-N	0	3	438.641	4.609	50	30		IJEAHN
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC=C(c2ccc(Cl)cc2)CC1	ZINC000008791137	569476162	/nfs/dbraw/zinc/47/61/62/569476162.db2.gz	QCNKAZWHIYYSCC-WCQONYCWSA-N	0	3	441.999	4.956	50	30	biogenic	IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000009185038	569510081	/nfs/dbraw/zinc/51/00/81/569510081.db2.gz	JRZJLIIWTKBYAX-NXLSWJSLSA-N	0	3	434.580	4.882	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000009185038	569510082	/nfs/dbraw/zinc/51/00/82/569510082.db2.gz	JRZJLIIWTKBYAX-NXLSWJSLSA-N	0	3	434.580	4.882	50	30		IJEAHN
C=CCOC[C@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(CC)CC	ZINC000036248930	123245283	/nfs/dbraw/zinc/24/52/83/123245283.db2.gz	HPTDTPLSOVLANW-JOCHJYFZSA-N	0	3	429.605	4.599	50	30		IJEAHN
C=CCOC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1	ZINC000036308273	518984392	/nfs/dbraw/zinc/98/43/92/518984392.db2.gz	CFZDGKMQTCAHKK-QFIPXVFZSA-N	0	3	435.568	4.655	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000013550466	520660940	/nfs/dbraw/zinc/66/09/40/520660940.db2.gz	SJLQBAKEHSSHNZ-OAQYLSRUSA-N	0	3	440.609	4.966	50	30		IJEAHN
Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2ccco2)cc1	ZINC000021356320	525561480	/nfs/dbraw/zinc/56/14/80/525561480.db2.gz	VARLLHRRKSTZBN-DEOSSOPVSA-N	0	3	434.517	4.957	50	30		IJEAHN
N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2	ZINC000000727257	555551608	/nfs/dbraw/zinc/55/16/08/555551608.db2.gz	FLXVJMMEHYRKEO-CYBMUJFWSA-N	0	3	444.354	4.618	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(OC)c5)[C@@H](C)C4)[C@H]3C[C@@H]12	ZINC000061991149	556763465	/nfs/dbraw/zinc/76/34/65/556763465.db2.gz	QJALQDMFCVLXKM-UODBOARSSA-N	0	3	438.612	4.520	50	30	biogenic	IJEAHN
CCN(CC)c1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1	ZINC000019867782	556934822	/nfs/dbraw/zinc/93/48/22/556934822.db2.gz	GZMBWNGPTLRKCP-ZTKZIYFRSA-N	0	3	440.591	4.960	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000006785296	568985787	/nfs/dbraw/zinc/98/57/87/568985787.db2.gz	WFAJPTPEMBAGEQ-MRJHHRETSA-N	0	3	426.582	4.635	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)C)cc1	ZINC000006785166	568985845	/nfs/dbraw/zinc/98/58/45/568985845.db2.gz	WFAJPTPEMBAGEQ-JBCNATCCSA-N	0	3	426.582	4.635	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12	ZINC000017045527	569171740	/nfs/dbraw/zinc/17/17/40/569171740.db2.gz	RTGZNAKHJPYKJA-DNMPOPKSSA-N	0	3	439.596	4.937	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(OC)cc5)[C@H](C)C4)[C@H]3C[C@@H]12	ZINC000252694656	569210941	/nfs/dbraw/zinc/21/09/41/569210941.db2.gz	NXYQZNKEFFIDPK-XJJWBQLWSA-N	0	3	438.612	4.520	50	30	biogenic	IJEAHN
CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000009233922	569513947	/nfs/dbraw/zinc/51/39/47/569513947.db2.gz	DIZOTUQIGADFMH-SBXHHDGASA-N	0	3	446.547	4.930	50	30		IJEAHN
C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C	ZINC000036306409	518987045	/nfs/dbraw/zinc/98/70/45/518987045.db2.gz	VSWJUMISZWCDQH-QHCPKHFHSA-N	0	3	449.595	4.962	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1	ZINC000013581929	520653030	/nfs/dbraw/zinc/65/30/30/520653030.db2.gz	OXAJWMHQGZRGPP-XLBCKKMLSA-N	0	3	438.955	4.660	50	30		IJEAHN
N#CC(C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1cccc(Br)c1	ZINC000000624406	555511691	/nfs/dbraw/zinc/51/16/91/555511691.db2.gz	XNYQRVTZNMFKOB-LEWJYISDSA-N	0	3	439.353	4.958	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Cl)cc1	ZINC000009272764	556271490	/nfs/dbraw/zinc/27/14/90/556271490.db2.gz	GNEQMNMQESTYAC-WIJYMUHASA-N	0	3	438.955	4.660	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000013800477	556310255	/nfs/dbraw/zinc/31/02/55/556310255.db2.gz	MPHJZCBRSLIQMR-IBGZPJMESA-N	0	3	433.335	4.523	50	30		IJEAHN
CCN(CC)CC/N=C1\S/C(=C\C=C2\Sc3ccccc3N2CC)C(=O)N1CC	ZINC000102568698	557354320	/nfs/dbraw/zinc/35/43/20/557354320.db2.gz	OTEYEAOLHPQARO-SRDPJFOASA-N	0	3	430.643	4.637	50	30		IJEAHN
CCCc1cc(N2CCN(CCn3c(C)ccc3C)CC2)n2c3ccccc3nc2c1C#N	ZINC000020082223	569289566	/nfs/dbraw/zinc/28/95/66/569289566.db2.gz	JPOUVGJPBDKAOE-UHFFFAOYSA-N	0	3	440.595	4.552	50	30		IJEAHN
CCOc1ccc(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC	ZINC000013134916	569311350	/nfs/dbraw/zinc/31/13/50/569311350.db2.gz	LKVYWCUCDKLUHT-UHFFFAOYSA-N	0	3	441.597	4.757	50	30		IJEAHN
C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC	ZINC000036308418	518303166	/nfs/dbraw/zinc/30/31/66/518303166.db2.gz	CNVNWVGJKBALJK-QPPBQGQZSA-N	0	3	447.579	4.584	50	30		IJEAHN
CCCN1CC=C2C(C)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1	ZINC000095481012	519841751	/nfs/dbraw/zinc/84/17/51/519841751.db2.gz	BZHILYJWICFEAY-URXFXBBRSA-N	0	3	434.584	4.504	50	30		IJEAHN
Cc1cccc(-n2ncc3c2CCC[C@@H]3NCc2ccc(C#Cc3cncnc3)cc2)c1C	ZINC000011842182	524148982	/nfs/dbraw/zinc/14/89/82/524148982.db2.gz	QAXILEHRVYJPJI-SANMLTNESA-N	0	3	433.559	4.846	50	30		IJEAHN
C[C@@H](NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2)c1ccccc1	ZINC000012856681	525125526	/nfs/dbraw/zinc/12/55/26/525125526.db2.gz	JQCVUKBJLQLUPV-MRXNPFEDSA-N	0	3	448.617	4.639	50	30		IJEAHN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN[C@H](C)c2ccc3c(c2)CCCC3)c1C#N	ZINC000012913349	525686302	/nfs/dbraw/zinc/68/63/02/525686302.db2.gz	OHRITKITJDEREF-GOSISDBHSA-N	0	3	430.552	4.786	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000013800480	556310260	/nfs/dbraw/zinc/31/02/60/556310260.db2.gz	MPHJZCBRSLIQMR-LJQANCHMSA-N	0	3	433.335	4.523	50	30		IJEAHN
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN3CCCC3)n2)cc1OC	ZINC000013471590	556707805	/nfs/dbraw/zinc/70/78/05/556707805.db2.gz	IWEZQMHCLLQTNZ-UHFFFAOYSA-N	0	3	437.487	4.844	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000020023528	556966109	/nfs/dbraw/zinc/96/61/09/556966109.db2.gz	MHTGKXDPFSAYBK-LJQANCHMSA-N	0	3	433.335	4.523	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1Cl	ZINC000100191075	557246733	/nfs/dbraw/zinc/24/67/33/557246733.db2.gz	GOGMZHBCKSYJFV-NSFRLNINSA-N	0	3	438.955	4.660	50	30		IJEAHN
N#CC(C(=O)Nc1ccc(F)cc1)C(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1	ZINC000103483221	557437319	/nfs/dbraw/zinc/43/73/19/557437319.db2.gz	IJFBJOHNRULJBU-GOSISDBHSA-N	0	3	448.841	4.886	50	30		IJEAHN
CCCN1CC=C2C(C)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1	ZINC000108520513	557542909	/nfs/dbraw/zinc/54/29/09/557542909.db2.gz	BZHILYJWICFEAY-XUZZJYLKSA-N	0	3	434.584	4.504	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(OC)cc5)[C@@H](C)C4)[C@H]3C[C@@H]12	ZINC000008740467	569472872	/nfs/dbraw/zinc/47/28/72/569472872.db2.gz	NXYQZNKEFFIDPK-UODBOARSSA-N	0	3	438.612	4.520	50	30	biogenic	IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@H]12	ZINC000061992829	518663644	/nfs/dbraw/zinc/66/36/44/518663644.db2.gz	YNCPTBSBAATVIL-BBPVLXATSA-N	0	3	429.004	4.776	50	30	biogenic	IJEAHN
C=CCOC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1	ZINC000036306492	518984482	/nfs/dbraw/zinc/98/44/82/518984482.db2.gz	PKVUGGAUXLHVNB-QHCPKHFHSA-N	0	3	449.595	4.963	50	30		IJEAHN
COc1ccc(CN[C@@](C)(CNC(=O)OC(C)(C)C)CC(C)C)cc1OCCCC#N	ZINC000089802397	524088236	/nfs/dbraw/zinc/08/82/36/524088236.db2.gz	OCDQDRTYEDCPHF-XMMPIXPASA-N	0	3	433.593	4.797	50	30		IJEAHN
N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc43)CC1)C2	ZINC000247654071	557193542	/nfs/dbraw/zinc/19/35/42/557193542.db2.gz	OLWRVVHPJFLNPW-LSNLESRRSA-N	0	3	438.575	4.843	50	30	in-vitro	IJEAHN
COc1ccc([C@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N(C)C)cc1OC	ZINC000027990744	569405461	/nfs/dbraw/zinc/40/54/61/569405461.db2.gz	OQIKEEGAQXCCOE-SFHVURJKSA-N	0	3	426.904	4.599	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(OC)cc5)[C@H](C)C4)[C@H]3C[C@H]12	ZINC000061992873	518663157	/nfs/dbraw/zinc/66/31/57/518663157.db2.gz	NXYQZNKEFFIDPK-FJKKEWJSSA-N	0	3	438.612	4.520	50	30	biogenic	IJEAHN
C=CCOC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1	ZINC000036316060	518983388	/nfs/dbraw/zinc/98/33/88/518983388.db2.gz	BIDCQNMQIKYHDG-QHCPKHFHSA-N	0	3	449.595	4.963	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Cl)cc1	ZINC000019787808	520653661	/nfs/dbraw/zinc/65/36/61/520653661.db2.gz	OXAJWMHQGZRGPP-BXSCNJMXSA-N	0	3	438.955	4.660	50	30		IJEAHN
COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NCc2ccc(C#CC(C)(C)O)cc2)cc1	ZINC000012298421	523352615	/nfs/dbraw/zinc/35/26/15/523352615.db2.gz	HPFCNLCTTVEXFX-VWLOTQADSA-N	0	3	443.591	4.807	50	30		IJEAHN
N#CC(C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccccc1Br	ZINC000000624421	555512006	/nfs/dbraw/zinc/51/20/06/555512006.db2.gz	WXALYOQZEKPJKA-UXHICEINSA-N	0	3	439.353	4.958	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1Cl	ZINC000100191070	557246702	/nfs/dbraw/zinc/24/67/02/557246702.db2.gz	GOGMZHBCKSYJFV-WOOPDLCSSA-N	0	3	438.955	4.660	50	30		IJEAHN
N#CC(C(=O)Nc1ccc(F)cc1)C(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1	ZINC000103483224	557437331	/nfs/dbraw/zinc/43/73/31/557437331.db2.gz	IJFBJOHNRULJBU-SFHVURJKSA-N	0	3	448.841	4.886	50	30		IJEAHN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000104215082	557452783	/nfs/dbraw/zinc/45/27/83/557452783.db2.gz	JPJXQUVUDZEKHH-YDJIHCHBSA-N	0	3	447.362	4.675	50	30		IJEAHN
CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1	ZINC000011841539	568820826	/nfs/dbraw/zinc/82/08/26/568820826.db2.gz	ZOCVGBOVAZKJLA-UHFFFAOYSA-N	0	3	433.592	4.587	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C)cc1	ZINC000009185124	569510035	/nfs/dbraw/zinc/51/00/35/569510035.db2.gz	NNKREHIESIOVEP-ZHHPLPSFSA-N	0	3	432.520	4.505	50	30		IJEAHN
CCc1cc(SCC(=O)C(C#N)c2nc(C)cs2)n2c3ccccc3nc2c1C#N	ZINC000009672153	569558715	/nfs/dbraw/zinc/55/87/15/569558715.db2.gz	FECUDXPXWBXJSH-MRXNPFEDSA-N	0	3	431.546	4.655	50	30		IJEAHN
C=CCOC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C	ZINC000036249908	518983289	/nfs/dbraw/zinc/98/32/89/518983289.db2.gz	GHADVQLYUVMBMH-QFIPXVFZSA-N	0	3	429.605	4.598	50	30		IJEAHN
CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(s1)c(Cl)ccc2OC	ZINC000012345255	520640077	/nfs/dbraw/zinc/64/00/77/520640077.db2.gz	VLKPQVQOKSAEAX-UHFFFAOYSA-N	0	3	442.972	4.819	50	30		IJEAHN
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC=C(c2ccc(Cl)cc2)CC1	ZINC000012885716	525347811	/nfs/dbraw/zinc/34/78/11/525347811.db2.gz	QCNKAZWHIYYSCC-FAXZPQNASA-N	0	3	441.999	4.956	50	30	biogenic	IJEAHN
N#CC(C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccc(Br)cc1	ZINC000000624426	555512017	/nfs/dbraw/zinc/51/20/17/555512017.db2.gz	CFARRRSDEAZGKY-NHCUHLMSSA-N	0	3	439.353	4.958	50	30		IJEAHN
CCc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1	ZINC000016731449	568792570	/nfs/dbraw/zinc/79/25/70/568792570.db2.gz	QXOGLXKXEUCFKR-QHCPKHFHSA-N	0	3	438.543	4.617	50	30		IJEAHN
CCc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)C(=O)C(=O)N2CCN(CC)CC)cc1	ZINC000016731449	568792571	/nfs/dbraw/zinc/79/25/71/568792571.db2.gz	QXOGLXKXEUCFKR-QHCPKHFHSA-N	0	3	438.543	4.617	50	30		IJEAHN
CC(C)(CO)[C@H](NCCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1cccs1	ZINC000239761611	569139956	/nfs/dbraw/zinc/13/99/56/569139956.db2.gz	CJXAVEMKESPEMG-HXUWFJFHSA-N	0	3	431.627	4.628	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12	ZINC000061992912	518661778	/nfs/dbraw/zinc/66/17/78/518661778.db2.gz	ZXKJZOJZCOHWGC-MXCHMSEPSA-N	0	3	429.004	4.776	50	30	biogenic	IJEAHN
C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C(C)C	ZINC000036316031	518992361	/nfs/dbraw/zinc/99/23/61/518992361.db2.gz	WPVDFAKUJMOHSC-HSZRJFAPSA-N	0	3	449.595	4.962	50	30		IJEAHN
CN1CCc2nc(SCC(=O)Nc3cccc(F)c3)c(C#N)c(-c3cccs3)c2C1	ZINC000019852674	563023281	/nfs/dbraw/zinc/02/32/81/563023281.db2.gz	KQHZOEMDUSISFN-UHFFFAOYSA-N	0	3	438.553	4.540	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1	ZINC000020188514	569355588	/nfs/dbraw/zinc/35/55/88/569355588.db2.gz	DHKYPQGNKKBKGL-HXUWFJFHSA-N	0	3	447.362	4.914	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1	ZINC000020188514	569355591	/nfs/dbraw/zinc/35/55/91/569355591.db2.gz	DHKYPQGNKKBKGL-HXUWFJFHSA-N	0	3	447.362	4.914	50	30		IJEAHN
COc1ccc([C@H](CNC(=O)c2ccccc2-c2ccccc2C#N)N2CCCC2)cc1	ZINC000008735923	569472678	/nfs/dbraw/zinc/47/26/78/569472678.db2.gz	XOFMOFMSZUKWNN-SANMLTNESA-N	0	3	425.532	4.801	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12	ZINC000061992915	518660478	/nfs/dbraw/zinc/66/04/78/518660478.db2.gz	ZXKJZOJZCOHWGC-FYEJASGKSA-N	0	3	429.004	4.776	50	30	biogenic	IJEAHN
C=CCn1c(C(=O)NCCN2CCCCC2)cc2c1cccc2OCc1cccc(C)c1	ZINC000035908479	519165281	/nfs/dbraw/zinc/16/52/81/519165281.db2.gz	UPCHGVXJVMCOCT-UHFFFAOYSA-N	0	3	431.580	4.930	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1Cl	ZINC000013617931	520654520	/nfs/dbraw/zinc/65/45/20/520654520.db2.gz	GORRAJAFVGSUAJ-QGCDDDHDSA-N	0	3	438.955	4.660	50	30		IJEAHN
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@H]3O[C@@]312	ZINC000035363873	524227567	/nfs/dbraw/zinc/22/75/67/524227567.db2.gz	MGHKTKFVTLEAEQ-GBNBTVOXSA-N	0	3	441.999	4.955	50	30	biogenic	IJEAHN
N#CC(C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccc(Br)cc1	ZINC000000624429	526505897	/nfs/dbraw/zinc/50/58/97/526505897.db2.gz	CFARRRSDEAZGKY-RTWAWAEBSA-N	0	3	439.353	4.958	50	30		IJEAHN
N#CC(C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccccc1Br	ZINC000000624415	555511704	/nfs/dbraw/zinc/51/17/04/555511704.db2.gz	WXALYOQZEKPJKA-VQTJNVASSA-N	0	3	439.353	4.958	50	30		IJEAHN
[NH2+]=C(Nc1cccc2ccccc21)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[n-]1	ZINC000002191148	555756544	/nfs/dbraw/zinc/75/65/44/555756544.db2.gz	HCYKDRKCOJOWHM-UHFFFAOYSA-N	0	3	435.940	4.927	50	30		IJEAHN
N=C(Nc1cccc2ccccc21)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1	ZINC000002191148	555756549	/nfs/dbraw/zinc/75/65/49/555756549.db2.gz	HCYKDRKCOJOWHM-UHFFFAOYSA-N	0	3	435.940	4.927	50	30		IJEAHN
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1c(C)cccc1C(C)C	ZINC000032777022	556327516	/nfs/dbraw/zinc/32/75/16/556327516.db2.gz	YCFPWIYOEBMRHE-UHFFFAOYSA-N	0	3	441.645	4.655	50	30		IJEAHN
Cc1ccc(C(=O)N=C(Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1F	ZINC000032946387	557030461	/nfs/dbraw/zinc/03/04/61/557030461.db2.gz	UIGUCRUYWKWHGH-UHFFFAOYSA-N	0	3	440.538	4.832	50	30		IJEAHN
O=C(N=C(Nc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1)c1ccc(F)cc1	ZINC000015729132	568813252	/nfs/dbraw/zinc/81/32/52/568813252.db2.gz	JTZYBDULNHZVFC-UHFFFAOYSA-N	0	3	426.511	4.523	50	30		IJEAHN
Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(Cc4ccc(C#CCO)s4)C3)c2)c1	ZINC000015076348	568827854	/nfs/dbraw/zinc/82/78/54/568827854.db2.gz	UAUKZZTZNZNNSW-HSZRJFAPSA-N	0	3	444.600	4.918	50	30		IJEAHN
Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1ccc(OCc2ccc(Cl)cc2)cc1	ZINC000006143458	568845599	/nfs/dbraw/zinc/84/55/99/568845599.db2.gz	HGECIEWVEUBDCN-UHFFFAOYSA-N	0	3	430.895	4.512	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)C)cc1	ZINC000009271378	569517711	/nfs/dbraw/zinc/51/77/11/569517711.db2.gz	MUJQIMGPFHXIBT-ZHHPLPSFSA-N	0	3	438.543	4.713	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)C)cc1	ZINC000009271378	569517712	/nfs/dbraw/zinc/51/77/12/569517712.db2.gz	MUJQIMGPFHXIBT-ZHHPLPSFSA-N	0	3	438.543	4.713	50	30		IJEAHN
N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1	ZINC000009308364	569521556	/nfs/dbraw/zinc/52/15/56/569521556.db2.gz	AKUJOPCVVSTSBO-TWJOJJKGSA-N	0	3	445.478	4.763	50	30		IJEAHN
C=CCOC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1	ZINC000036249899	518983785	/nfs/dbraw/zinc/98/37/85/518983785.db2.gz	LJSRIWKWPPRQOD-DEOSSOPVSA-N	0	3	449.595	4.754	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C)cc1	ZINC000020135487	556988453	/nfs/dbraw/zinc/98/84/53/556988453.db2.gz	OPBDCUHRDBCEEQ-HSZRJFAPSA-N	0	3	432.520	4.661	50	30		IJEAHN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000020171001	556994830	/nfs/dbraw/zinc/99/48/30/556994830.db2.gz	VXDIALUPDBOOKO-DEOSSOPVSA-N	0	3	448.563	4.515	50	30		IJEAHN
C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC	ZINC000105003586	557470322	/nfs/dbraw/zinc/47/03/22/557470322.db2.gz	CNVNWVGJKBALJK-ZJSXRUAMSA-N	0	3	447.579	4.584	50	30		IJEAHN
C=CCN1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000019371672	563022733	/nfs/dbraw/zinc/02/27/33/563022733.db2.gz	KQWVAUSXZDRQPZ-XXAUWVGASA-N	0	3	449.639	4.847	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12	ZINC000252694454	569210910	/nfs/dbraw/zinc/21/09/10/569210910.db2.gz	KWBZASDHYSHVQB-TWUCNHNTSA-N	0	3	425.569	4.634	50	30	biogenic	IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1	ZINC000020150064	569336382	/nfs/dbraw/zinc/33/63/82/569336382.db2.gz	NSYDEJHLMLRBKO-OAQYLSRUSA-N	0	3	438.911	4.616	50	30		IJEAHN
C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C	ZINC000036308077	518987344	/nfs/dbraw/zinc/98/73/44/518987344.db2.gz	UCVAHBPUYLOFQB-QHCPKHFHSA-N	0	3	449.595	4.901	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000016711560	556630084	/nfs/dbraw/zinc/63/00/84/556630084.db2.gz	WACBAZQSDVOKKE-LJQANCHMSA-N	0	3	433.335	4.523	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1	ZINC000102882212	557408064	/nfs/dbraw/zinc/40/80/64/557408064.db2.gz	AYLIWWLDKCRROO-NHFXJNLRSA-N	0	3	447.362	4.757	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1	ZINC000102882212	557408066	/nfs/dbraw/zinc/40/80/66/557408066.db2.gz	AYLIWWLDKCRROO-NHFXJNLRSA-N	0	3	447.362	4.757	50	30		IJEAHN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000104215076	557452806	/nfs/dbraw/zinc/45/28/06/557452806.db2.gz	JPJXQUVUDZEKHH-NHFXJNLRSA-N	0	3	447.362	4.675	50	30		IJEAHN
C=C(C)CN(CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)Cc1ccccc1	ZINC000012053268	568821226	/nfs/dbraw/zinc/82/12/26/568821226.db2.gz	KVQSVHFQYQJGHI-UHFFFAOYSA-N	0	3	437.565	4.662	50	30		IJEAHN
CCN(CC)c1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1	ZINC000244652081	568915281	/nfs/dbraw/zinc/91/52/81/568915281.db2.gz	GZMBWNGPTLRKCP-UHFFFAOYSA-N	0	3	440.591	4.960	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	ZINC000020130220	569335228	/nfs/dbraw/zinc/33/52/28/569335228.db2.gz	JBGQLNYTRDERDY-HXUWFJFHSA-N	0	3	447.362	4.914	50	30		IJEAHN
C=C(C)CN(CC)Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1	ZINC000012281548	518600754	/nfs/dbraw/zinc/60/07/54/518600754.db2.gz	MJBOEDVUCNKBDX-XMMPIXPASA-N	0	3	449.982	4.946	50	30		IJEAHN
CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)s1	ZINC000012476448	519329490	/nfs/dbraw/zinc/32/94/90/519329490.db2.gz	CHNDWBVXUPYHJS-SFHVURJKSA-N	0	3	428.573	4.641	50	30		IJEAHN
CCCN1CC=C2C(C)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC(C)C)c(OCC)c3)[C@@H]2C1	ZINC000095481011	519841991	/nfs/dbraw/zinc/84/19/91/519841991.db2.gz	BZHILYJWICFEAY-QPPBQGQZSA-N	0	3	434.584	4.504	50	30		IJEAHN
Cc1ccc(N(CCC#N)C(=O)CSC2=NC(C(C)C)C(=O)N2c2ccc(C)cc2)cc1	ZINC000009442732	524898355	/nfs/dbraw/zinc/89/83/55/524898355.db2.gz	FNZYLEDKEKTLDH-HSZRJFAPSA-N	0	3	448.592	4.711	50	30		IJEAHN
Cc1nnc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)n1-c1ccccc1C	ZINC000032865514	556450826	/nfs/dbraw/zinc/45/08/26/556450826.db2.gz	WVPVHLOQUXJAME-SFHVURJKSA-N	0	3	445.573	4.976	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1	ZINC000020135272	556988056	/nfs/dbraw/zinc/98/80/56/556988056.db2.gz	MVBWYDDITZSAAW-OAQYLSRUSA-N	0	3	426.944	4.569	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1	ZINC000020135272	556988060	/nfs/dbraw/zinc/98/80/60/556988060.db2.gz	MVBWYDDITZSAAW-OAQYLSRUSA-N	0	3	426.944	4.569	50	30		IJEAHN
Cc1ccc(NC(=NC(=O)c2ccc(CN3CCCCC3)cc2)NCc2ccncc2)cc1	ZINC000045940095	557548686	/nfs/dbraw/zinc/54/86/86/557548686.db2.gz	TYTPIQAQQQIJMB-UHFFFAOYSA-N	0	3	441.579	4.774	50	30		IJEAHN
C=CCOC[C@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C	ZINC000104999497	568623913	/nfs/dbraw/zinc/62/39/13/568623913.db2.gz	GHADVQLYUVMBMH-JOCHJYFZSA-N	0	3	429.605	4.598	50	30		IJEAHN
[NH2+]=C(NCc1ccco1)SCc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1	ZINC000019672903	568894655	/nfs/dbraw/zinc/89/46/55/568894655.db2.gz	YJSFMDYLKMIVMG-UHFFFAOYSA-N	0	3	430.942	4.646	50	30		IJEAHN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000009176791	569509709	/nfs/dbraw/zinc/50/97/09/569509709.db2.gz	HZFJCZRLTNNTQT-HSZRJFAPSA-N	0	3	442.471	4.724	50	30		IJEAHN
C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C	ZINC000036301586	123247332	/nfs/dbraw/zinc/24/73/32/123247332.db2.gz	XPJGRHXRRLTYEJ-JOCHJYFZSA-N	0	3	435.568	4.653	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(OC)c5)[C@H](C)C4)[C@H]3C[C@H]12	ZINC000072324081	518662995	/nfs/dbraw/zinc/66/29/95/518662995.db2.gz	QJALQDMFCVLXKM-FJKKEWJSSA-N	0	3	438.612	4.520	50	30	biogenic	IJEAHN
C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	ZINC000022028879	518870563	/nfs/dbraw/zinc/87/05/63/518870563.db2.gz	KQWVAUSXZDRQPZ-OREGWCPLSA-N	0	3	449.639	4.847	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000019582294	556820152	/nfs/dbraw/zinc/82/01/52/556820152.db2.gz	HPFDALMCJKWKQF-QGZVFWFLSA-N	0	3	439.364	4.585	50	30		IJEAHN
Cc1cccc(NC(=NC(=O)c2ccc(CN3CCCCC3)cc2)NCc2ccncc2)c1	ZINC000045940098	557548628	/nfs/dbraw/zinc/54/86/28/557548628.db2.gz	WDIDKNLLKRKFTK-UHFFFAOYSA-N	0	3	441.579	4.774	50	30		IJEAHN
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1	ZINC000058967365	568759491	/nfs/dbraw/zinc/75/94/91/568759491.db2.gz	REYOSFFVSPQLRL-UHFFFAOYSA-N	0	3	438.984	4.848	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@@H]12	ZINC000006623658	568941963	/nfs/dbraw/zinc/94/19/63/568941963.db2.gz	KWBZASDHYSHVQB-JPZIENGSSA-N	0	3	425.569	4.634	50	30	biogenic	IJEAHN
COc1ccc(NC(=O)N2CCC[C@]3(C2)Nc2cccnc2N=C3NC2CCCC2)c(C)c1	ZINC000096309841	569392430	/nfs/dbraw/zinc/39/24/30/569392430.db2.gz	CHYNNLTVHAAAIF-RUZDIDTESA-N	0	3	448.571	4.644	50	30	biogenic	IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12	ZINC000008740046	569472813	/nfs/dbraw/zinc/47/28/13/569472813.db2.gz	RTGZNAKHJPYKJA-JRACBGNKSA-N	0	3	439.596	4.937	50	30	biogenic	IJEAHN
N#CC(c1nc2ccccc2s1)c1cnn(Cc2ccc(Cl)cc2)c(=O)c1Cl	ZINC000009409905	569531214	/nfs/dbraw/zinc/53/12/14/569531214.db2.gz	XYCAYWXXLHQBPR-AWEZNQCLSA-N	0	3	427.316	4.864	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(OC)c5)[C@@H](C)C4)[C@H]3C[C@H]12	ZINC000072324082	518663621	/nfs/dbraw/zinc/66/36/21/518663621.db2.gz	QJALQDMFCVLXKM-IGKJQPKHSA-N	0	3	438.612	4.520	50	30	biogenic	IJEAHN
N#CC(C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1cccc(Br)c1	ZINC000000624413	555511726	/nfs/dbraw/zinc/51/17/26/555511726.db2.gz	XNYQRVTZNMFKOB-RTWAWAEBSA-N	0	3	439.353	4.958	50	30		IJEAHN
CCOc1ccc(NC(=[NH2+])Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[n-]2)cc1	ZINC000018249885	556688164	/nfs/dbraw/zinc/68/81/64/556688164.db2.gz	QBJRRKZANQRICG-UHFFFAOYSA-N	0	3	429.933	4.585	50	30		IJEAHN
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000020023523	556966075	/nfs/dbraw/zinc/96/60/75/556966075.db2.gz	MHTGKXDPFSAYBK-IBGZPJMESA-N	0	3	433.335	4.523	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)C)cc1	ZINC000020135502	556988333	/nfs/dbraw/zinc/98/83/33/556988333.db2.gz	BRBYUEUVJUBFJY-OAQYLSRUSA-N	0	3	426.582	4.792	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1	ZINC000102882210	557408109	/nfs/dbraw/zinc/40/81/09/557408109.db2.gz	AYLIWWLDKCRROO-YDJIHCHBSA-N	0	3	447.362	4.757	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1	ZINC000102882210	557408111	/nfs/dbraw/zinc/40/81/11/557408111.db2.gz	AYLIWWLDKCRROO-YDJIHCHBSA-N	0	3	447.362	4.757	50	30		IJEAHN
C=CC[N-]C(=S)C(C(=O)c1ccc(Br)cc1)[n+]1ccc(C(C)(C)C)cc1	ZINC000021841976	518822903	/nfs/dbraw/zinc/82/29/03/518822903.db2.gz	MAZBCYRRGMRXAF-UHFFFAOYSA-O	0	3	432.407	4.749	50	30		IJEAHN
C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C	ZINC000036306412	518993328	/nfs/dbraw/zinc/99/33/28/518993328.db2.gz	VSWJUMISZWCDQH-HSZRJFAPSA-N	0	3	449.595	4.962	50	30		IJEAHN
N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2	ZINC000000727258	555551711	/nfs/dbraw/zinc/55/17/11/555551711.db2.gz	FLXVJMMEHYRKEO-ZDUSSCGKSA-N	0	3	444.354	4.618	50	30		IJEAHN
C=CCN(C(=O)c1cc(C)cc(C)c1)C1(C(=O)Nc2ccccc2)CCN(C(C)C)CC1	ZINC000006595227	562948163	/nfs/dbraw/zinc/94/81/63/562948163.db2.gz	NXFDWWYLIGCLMG-UHFFFAOYSA-N	0	3	433.596	4.813	50	30		IJEAHN
O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2cc(C#CCO)cs2)CC1	ZINC000012704431	527309387	/nfs/dbraw/zinc/30/93/87/527309387.db2.gz	HRZIOTPTDSMRRK-UHFFFAOYSA-N	0	3	448.563	4.749	50	30		IJEAHN
N#CC(C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccc(Br)cc1	ZINC000000624423	555512021	/nfs/dbraw/zinc/51/20/21/555512021.db2.gz	CFARRRSDEAZGKY-LEWJYISDSA-N	0	3	439.353	4.958	50	30		IJEAHN
Cc1cccc(CC2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)N(c3ccccc3)C2=O)c1	ZINC000011565626	556342329	/nfs/dbraw/zinc/34/23/29/556342329.db2.gz	WWXIIFZNKZWTJH-XHSKXDHISA-N	0	3	444.516	4.984	50	30		IJEAHN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000102863080	557403273	/nfs/dbraw/zinc/40/32/73/557403273.db2.gz	UQLQICAJUHQNDN-ZHHPLPSFSA-N	0	3	442.471	4.568	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12	ZINC000025076700	568634527	/nfs/dbraw/zinc/63/45/27/568634527.db2.gz	RTGZNAKHJPYKJA-HPWLATBNSA-N	0	3	439.596	4.937	50	30		IJEAHN
C=C(C)CN(CC)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1	ZINC000009112985	568817832	/nfs/dbraw/zinc/81/78/32/568817832.db2.gz	XPHQEVWPBJUJSA-UHFFFAOYSA-N	0	3	436.596	4.911	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000019911207	569331825	/nfs/dbraw/zinc/33/18/25/569331825.db2.gz	IXXWCMGUHVKEAP-QHCPKHFHSA-N	0	3	438.543	4.869	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000019911207	569331827	/nfs/dbraw/zinc/33/18/27/569331827.db2.gz	IXXWCMGUHVKEAP-QHCPKHFHSA-N	0	3	438.543	4.869	50	30		IJEAHN
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000020029375	569332480	/nfs/dbraw/zinc/33/24/80/569332480.db2.gz	QBNHKLZUVOKEDD-NRFANRHFSA-N	0	3	426.944	4.569	50	30		IJEAHN
COc1ccc(NC(=O)N2CCC[C@@]3(C2)Nc2cccnc2N=C3NC2CCCC2)c(C)c1	ZINC000096309842	569392494	/nfs/dbraw/zinc/39/24/94/569392494.db2.gz	CHYNNLTVHAAAIF-VWLOTQADSA-N	0	3	448.571	4.644	50	30	biogenic	IJEAHN
COc1ccc([C@@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N(C)C)cc1OC	ZINC000027990738	569405476	/nfs/dbraw/zinc/40/54/76/569405476.db2.gz	OQIKEEGAQXCCOE-GOSISDBHSA-N	0	3	426.904	4.599	50	30		IJEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@H]12	ZINC000012662011	518661890	/nfs/dbraw/zinc/66/18/90/518661890.db2.gz	KWBZASDHYSHVQB-AYHRVEBUSA-N	0	3	425.569	4.634	50	30	biogenic	IJEAHN
C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C	ZINC000036301583	518985756	/nfs/dbraw/zinc/98/57/56/518985756.db2.gz	XPJGRHXRRLTYEJ-QFIPXVFZSA-N	0	3	435.568	4.653	50	30		IJEAHN
Cc1ccc(NC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)c(C)c1	ZINC000096309734	557776437	/nfs/dbraw/zinc/77/64/37/557776437.db2.gz	WFAFBXKMYUNWDI-UHFFFAOYSA-N	0	3	432.572	4.944	50	30	biogenic	IJEAHN
COc1ccc(NC(=NC(=O)c2cccc(C)c2)N2CCN(C3CCCCC3)CC2)cc1	ZINC000015729051	568813309	/nfs/dbraw/zinc/81/33/09/568813309.db2.gz	WQWYYLGWWQHCFC-UHFFFAOYSA-N	0	3	434.584	4.562	50	30		IJEAHN