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@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc21	ZINC000252462932	291139566	/nfs/dbraw/zinc/13/95/66/291139566.db2.gz	XOEFQGQIXMPRIN-ZKSSIVGNSA-N	0	3	398.506	5.029	50	30	biogenic,in-vitro	GKEAHN
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc21	ZINC000217457245	212112485	/nfs/dbraw/zinc/11/24/85/212112485.db2.gz	XOEFQGQIXMPRIN-IYNDAXALSA-N	0	3	398.506	5.029	50	30	biogenic	GKEAHN
Cc1[nH]c2c(c3nc4ccccc4c1-3)C(=NN(C)c1ccccc1)CC(C)(C)C2	ZINC000004729432	204069646	/nfs/dbraw/zinc/06/96/46/204069646.db2.gz	XCNRTRKIBSNHBT-SGWCAAJKSA-N	0	3	382.511	5.837	50	30	biogenic	GKEAHN
Cc1nc2c(c3[nH]c4ccccc4c31)C(=NN(C)c1ccccc1)CC(C)(C)C2	ZINC000004729432	204069650	/nfs/dbraw/zinc/06/96/50/204069650.db2.gz	XCNRTRKIBSNHBT-SGWCAAJKSA-N	0	3	382.511	5.837	50	30	biogenic	GKEAHN
CN(C)[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccc(C(C)(C)C)cc1	ZINC000096346532	211336032	/nfs/dbraw/zinc/33/60/32/211336032.db2.gz	OPOPTVYYTHHVQL-OAQYLSRUSA-N	0	3	388.515	5.226	50	30		GKEAHN
Cc1ccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)cc1	ZINC000020083729	207177043	/nfs/dbraw/zinc/17/70/43/207177043.db2.gz	LCNDFZZQJKCFEU-UHFFFAOYSA-N	0	3	391.565	5.270	50	30		GKEAHN
COc1ccc(/C=N/CC[C@@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)cc1	ZINC000005425377	220866694	/nfs/dbraw/zinc/86/66/94/220866694.db2.gz	YNWBONWELXGPNC-LJHOAFOSSA-N	0	3	395.543	5.502	50	30		GKEAHN
C=CCCC(O)(CCC=C)c1ccc(CN(CCC)Cc2ccc(OC)cc2)o1	ZINC000036167693	518696066	/nfs/dbraw/zinc/69/60/66/518696066.db2.gz	YKQZJGLYLSOZGZ-UHFFFAOYSA-N	0	3	397.559	5.820	50	30		GKEAHN
C=CCCC(O)(CCC=C)c1ccc(CN(Cc2cccs2)[C@@H](C)CC)o1	ZINC000036157172	518698635	/nfs/dbraw/zinc/69/86/35/518698635.db2.gz	CHWQCSQCXZAEEF-IBGZPJMESA-N	0	3	387.589	6.262	50	30		GKEAHN
CCCCCCCCCCCCCCCCN1c2ccccc2N2CCN=C12	ZINC000008424848	519999518	/nfs/dbraw/zinc/99/95/18/519999518.db2.gz	AKSBSVCZXXYXEQ-UHFFFAOYSA-N	0	3	383.624	7.164	50	30		GKEAHN
COc1ccc(/C=N/CC[C@@H](c2ccc(F)cc2)[C@H]2CCOC(C)(C)C2)cc1	ZINC000100716614	523436920	/nfs/dbraw/zinc/43/69/20/523436920.db2.gz	CNGLEPKVVNXFJC-AZDINULQSA-N	0	3	383.507	5.632	50	30		GKEAHN
Cc1ccccc1CC1S/C(=N/N=C/c2ccccc2)N(c2ccccc2)C1=O	ZINC000028294296	525199684	/nfs/dbraw/zinc/19/96/84/525199684.db2.gz	GVJYKXMMLRULQL-IJGBZFIWSA-N	0	3	399.519	5.076	50	30		GKEAHN
O=C1c2ccccc2C(NC2CCN(Cc3ccccc3)CC2)=C1c1ccccc1	ZINC000101093562	534852433	/nfs/dbraw/zinc/85/24/33/534852433.db2.gz	XISSICHVMIQROT-UHFFFAOYSA-N	0	3	394.518	5.005	50	30		GKEAHN
Cc1ccc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)c(C)c1	ZINC000024755373	525649546	/nfs/dbraw/zinc/64/95/46/525649546.db2.gz	DOIWDQGOWPPKNI-QGZVFWFLSA-N	0	3	378.522	5.396	50	30		GKEAHN
CC(C)CCN(Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(C#N)c1	ZINC000035841007	570463275	/nfs/dbraw/zinc/46/32/75/570463275.db2.gz	UQFRZBNIGCXMTI-UHFFFAOYSA-N	0	3	389.518	5.595	50	30		GKEAHN
O=C(ON=C1C[C@H]2CCC[C@@H](C1)N2Cc1cccs1)c1ccc(Cl)cc1	ZINC000063598822	570750363	/nfs/dbraw/zinc/75/03/63/570750363.db2.gz	PXSDMWHAUNLEMV-HDICACEKSA-N	0	3	388.920	5.131	50	30		GKEAHN
O[C@@]1(C#Cc2ccccc2)CCCC[C@@H]1N(Cc1ccccc1)Cc1ccccc1	ZINC000536558961	570794267	/nfs/dbraw/zinc/79/42/67/570794267.db2.gz	COGOEGRZUYRGTM-WUFINQPMSA-N	0	3	395.546	5.414	50	30		GKEAHN
CCc1[nH]c2c(c3nc4ccccc4c1-3)C(=NN(C)c1ccccc1)CC(C)(C)C2	ZINC000004729269	570884300	/nfs/dbraw/zinc/88/43/00/570884300.db2.gz	KNCILEJIUQQFKO-QUPMIFSKSA-N	0	3	396.538	6.091	50	30	biogenic	GKEAHN
CCc1nc2c(c3[nH]c4ccccc4c31)C(=NN(C)c1ccccc1)CC(C)(C)C2	ZINC000004729269	570884302	/nfs/dbraw/zinc/88/43/02/570884302.db2.gz	KNCILEJIUQQFKO-QUPMIFSKSA-N	0	3	396.538	6.091	50	30	biogenic	GKEAHN
CCCCOc1ccc(C(=O)C=CNc2cccc(CN3CCCC3)c2)cc1	ZINC000044842983	570979817	/nfs/dbraw/zinc/97/98/17/570979817.db2.gz	JRTNVFNCWZKPEV-BUHFOSPRSA-N	0	3	378.516	5.270	50	30		GKEAHN
C=CCC1(O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H]1C	ZINC000005101754	212080138	/nfs/dbraw/zinc/08/01/38/212080138.db2.gz	AUYAXWJFEBJXAN-PBFVBANWSA-N	0	3	390.354	5.958	50	30		GKEAHN
Cc1ccc(NC(=S)N(Cc2ccco2)C2CCN(C(C)C)CC2)c(C)c1	ZINC000008683042	204283127	/nfs/dbraw/zinc/28/31/27/204283127.db2.gz	ABYWVBKKTVLYIN-UHFFFAOYSA-N	0	3	385.577	5.189	50	30		GKEAHN
C=CCN(CC=C)C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21	ZINC000005129927	209139355	/nfs/dbraw/zinc/13/93/55/209139355.db2.gz	BQSMDOYYINIQJM-KRWDZBQOSA-N	0	3	389.326	5.136	50	30		GKEAHN
Cc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1	ZINC000019852719	210303080	/nfs/dbraw/zinc/30/30/80/210303080.db2.gz	QCENJIAYKQQEPC-UHFFFAOYSA-N	0	3	391.565	5.270	50	30		GKEAHN
C=CCCC(O)(CCC=C)c1ccc(CN(Cc2ccc(C)cc2)C(C)C)o1	ZINC000036202800	518696362	/nfs/dbraw/zinc/69/63/62/518696362.db2.gz	AJDLRAPKWLTLQR-UHFFFAOYSA-N	0	3	381.560	6.119	50	30		GKEAHN
CCC1([C@](O)(C#CCN(Cc2ccccc2)C(C)C)c2ccccc2)CCCC1	ZINC000057234781	519847623	/nfs/dbraw/zinc/84/76/23/519847623.db2.gz	MSKSHBGXNMDJDX-MHZLTWQESA-N	0	3	389.583	5.759	50	30		GKEAHN
CCCCCCCCCCCCCCCCN1c2ccccc2N2CCCN=C12	ZINC000008424778	519999726	/nfs/dbraw/zinc/99/97/26/519999726.db2.gz	MWLSLHMBTORCGP-UHFFFAOYSA-N	0	3	397.651	7.554	50	30		GKEAHN
CCCCCCCCCCCCCCCCOc1c(CN)ccc2ccccc21	ZINC000100815680	520001125	/nfs/dbraw/zinc/00/11/25/520001125.db2.gz	KMCIAUILGHHZIC-UHFFFAOYSA-N	0	3	397.647	8.159	50	30		GKEAHN
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCN1CCCCC1	ZINC000002051504	570500636	/nfs/dbraw/zinc/50/06/36/570500636.db2.gz	WBRXQKOQNPLIRI-UHFFFAOYSA-N	0	3	399.563	5.865	50	30		GKEAHN
COc1ccc(/C=N/CC[C@@H](c2ccc(OC)cc2)[C@@H]2CCOC(C)(C)C2)cc1	ZINC000005425101	570589172	/nfs/dbraw/zinc/58/91/72/570589172.db2.gz	YNWBONWELXGPNC-JCTTVDHDSA-N	0	3	395.543	5.502	50	30		GKEAHN
COc1ccc2cc(CN3CCC(C#N)CC3)c(-c3ccc(Cl)cc3)nc2c1	ZINC000072429789	570881788	/nfs/dbraw/zinc/88/17/88/570881788.db2.gz	IQKGXHNDXXCMJY-UHFFFAOYSA-N	0	3	391.902	5.299	50	30		GKEAHN
COc1ccc(/C=N/CC[C@@H](c2ccccc2OC)[C@H]2CCOC(C)(C)C2)cc1	ZINC000004027011	570907557	/nfs/dbraw/zinc/90/75/57/570907557.db2.gz	WUVVKZOGORTHGC-UAUYQVLSSA-N	0	3	395.543	5.502	50	30	biogenic	GKEAHN
Cc1cccc(Cn2cccc2CN(CCC(C)C)Cc2ccc(C#N)cc2)c1	ZINC000004798907	570994163	/nfs/dbraw/zinc/99/41/63/570994163.db2.gz	YVPYFGQJJWQSCF-UHFFFAOYSA-N	0	3	385.555	5.765	50	30		GKEAHN
CN(C)[C@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)c1ccccc1	ZINC000027991210	207333519	/nfs/dbraw/zinc/33/35/19/207333519.db2.gz	CJUBMZMTPXBZHA-JOCHJYFZSA-N	0	3	382.467	5.081	50	30		GKEAHN
CCCCCCCCC(=O)O[C@H](COCc1ccccc1)CN(CC)CC	ZINC000100709306	519974015	/nfs/dbraw/zinc/97/40/15/519974015.db2.gz	BXXFJVPQOJZQEU-QFIPXVFZSA-N	0	3	377.569	5.207	50	30		GKEAHN
CCCCCCCCCCCCN[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	ZINC000097995530	520011486	/nfs/dbraw/zinc/01/14/86/520011486.db2.gz	NIVVQHMBAQAJCU-FQEVSTJZSA-N	0	3	392.971	5.482	50	30		GKEAHN
Cc1ccccc1[C@](C#N)(CCCN1CCN(Cc2ccccc2)CC1)C(C)C	ZINC000022862077	525448862	/nfs/dbraw/zinc/44/88/62/525448862.db2.gz	BRHRMMVVOGSIJY-SANMLTNESA-N	0	3	389.587	5.010	50	30		GKEAHN
Cc1ccc(SCC(=O)C(C#N)c2nc(-c3ccccc3)cs2)c(C)c1	ZINC000024755377	525649641	/nfs/dbraw/zinc/64/96/41/525649641.db2.gz	DOIWDQGOWPPKNI-KRWDZBQOSA-N	0	3	378.522	5.396	50	30		GKEAHN
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccccc1)c1ccnc2ccccc21	ZINC000004618458	560198687	/nfs/dbraw/zinc/19/86/87/560198687.db2.gz	XOEFQGQIXMPRIN-ASPMUGLBSA-N	0	3	398.506	5.029	50	30	biogenic,in-vitro	GKEAHN
Cc1ccccc1CSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2	ZINC000035238029	570276804	/nfs/dbraw/zinc/27/68/04/570276804.db2.gz	GBHJUVUFYFHBOQ-UHFFFAOYSA-N	0	3	391.565	5.270	50	30		GKEAHN
CC(C)CN(Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(C#N)c1	ZINC000035840990	570463330	/nfs/dbraw/zinc/46/33/30/570463330.db2.gz	BCRZSWWFIXIQCI-UHFFFAOYSA-N	0	3	375.491	5.205	50	30		GKEAHN
CC(C)[C@@H](C)N(Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(C#N)c1	ZINC000035841013	570463401	/nfs/dbraw/zinc/46/34/01/570463401.db2.gz	QRGGGHZEKCHDIU-HXUWFJFHSA-N	0	3	389.518	5.594	50	30		GKEAHN
CC[C@H](C)c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1	ZINC000008682749	570537175	/nfs/dbraw/zinc/53/71/75/570537175.db2.gz	IHLQVRGYCNKFET-SFHVURJKSA-N	0	3	381.589	5.562	50	30		GKEAHN
COc1ccc(/C=N/CC[C@H](c2ccc(OC)cc2)[C@@H]2CCOC(C)(C)C2)cc1	ZINC000005425134	570589184	/nfs/dbraw/zinc/58/91/84/570589184.db2.gz	YNWBONWELXGPNC-DDAJKSLGSA-N	0	3	395.543	5.502	50	30		GKEAHN
CC1(C)Cc2c(C#N)c(NC(=O)c3ccc4ccccc4c3)sc2C(C)(C)N1	ZINC000004275311	571040835	/nfs/dbraw/zinc/04/08/35/571040835.db2.gz	FYTOKHZWVMOLJA-UHFFFAOYSA-N	0	3	389.524	5.185	50	30		GKEAHN
CN(CC(=O)Nc1c(Cl)cccc1Cl)c1ccncc1-c1cccnc1	ZINC000328592595	529852861	/nfs/dbraw/zinc/85/28/61/529852861.db2.gz	MDYBZTZMPILBAW-UHFFFAOYSA-N	0	3	387.270	5.175	50	30		GKEAHN
Cc1cccc(CC2S/C(=N/N=C/c3ccccc3)N(c3ccccc3)C2=O)c1	ZINC000004712939	204067803	/nfs/dbraw/zinc/06/78/03/204067803.db2.gz	IPDOZXNMKSRPHL-VDSIAQTOSA-N	0	3	399.519	5.076	50	30		GKEAHN
N#Cc1c(SCCN2CCCCC2)nc(-c2cccs2)cc1C(F)(F)F	ZINC000005078050	204109970	/nfs/dbraw/zinc/10/99/70/204109970.db2.gz	HGXUCHZWGWJZCI-UHFFFAOYSA-N	0	3	397.491	5.279	50	30		GKEAHN
CN(C)[C@H](CNc1oc(-c2cccs2)nc1C#N)c1ccc(C(C)(C)C)cc1	ZINC000096346217	211336088	/nfs/dbraw/zinc/33/60/88/211336088.db2.gz	VEMFCJKFYQKBPT-GOSISDBHSA-N	0	3	394.544	5.287	50	30		GKEAHN
C[C@@H](NC(=S)Nc1ccccc1Cl)[C@@H](c1cccs1)N1CCCC1	ZINC000013865538	207002987	/nfs/dbraw/zinc/00/29/87/207002987.db2.gz	NTBJIIGZSCRTDA-DYVFJYSZSA-N	0	3	379.982	5.325	50	30		GKEAHN
C=CCCC(O)(CCC=C)c1ccc(CN(CCC)Cc2ccc(C)cc2)o1	ZINC000036202861	518696380	/nfs/dbraw/zinc/69/63/80/518696380.db2.gz	QHEMMKCYACDHHD-UHFFFAOYSA-N	0	3	381.560	6.120	50	30		GKEAHN
C=CCc1cc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c([O-])c(OC)c1	ZINC000012811088	519129606	/nfs/dbraw/zinc/12/96/06/519129606.db2.gz	GNMGOONNWFDLRU-UHFFFAOYSA-N	0	3	394.540	5.119	50	30		GKEAHN
CC(C)N(CC#CCC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1	ZINC000055468439	519635110	/nfs/dbraw/zinc/63/51/10/519635110.db2.gz	NXYBZHKOCPVJPI-UHFFFAOYSA-N	0	3	383.535	5.227	50	30		GKEAHN
CCCCCCCCC(=O)O[C@@H](COCc1ccccc1)CN(CC)CC	ZINC000100709308	519972501	/nfs/dbraw/zinc/97/25/01/519972501.db2.gz	BXXFJVPQOJZQEU-JOCHJYFZSA-N	0	3	377.569	5.207	50	30		GKEAHN
CCCCCCCCCCCCCCCCCC/N=C/c1ccc(Cl)cc1	ZINC000097962648	519993076	/nfs/dbraw/zinc/99/30/76/519993076.db2.gz	FIAFNSWGTDAZQL-SLEBQGDGSA-N	0	3	392.071	9.020	50	30		GKEAHN
CCCCCCCCCCCCN[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	ZINC000101409834	520009962	/nfs/dbraw/zinc/00/99/62/520009962.db2.gz	NIVVQHMBAQAJCU-HXUWFJFHSA-N	0	3	392.971	5.482	50	30		GKEAHN
O=C(Nc1ccc(Cl)cc1)ON=C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1	ZINC000004363450	527180953	/nfs/dbraw/zinc/18/09/53/527180953.db2.gz	XCHWNTBTPUAJKD-OYRHEFFESA-N	0	3	397.906	5.462	50	30		GKEAHN
C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)ccc(Br)c12	ZINC000019691566	570282813	/nfs/dbraw/zinc/28/28/13/570282813.db2.gz	LQZVTORZIAYQLZ-XEZPLFJOSA-N	0	3	399.170	5.704	50	30		GKEAHN
C=C(C)C[C@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)ccc(Br)c12	ZINC000019691568	570282930	/nfs/dbraw/zinc/28/29/30/570282930.db2.gz	LQZVTORZIAYQLZ-WWGRRREGSA-N	0	3	399.170	5.704	50	30		GKEAHN
N#Cc1ccccc1-c1ccc(CN2CCC(c3nc4ccccc4o3)CC2)cc1	ZINC000012907182	570290252	/nfs/dbraw/zinc/29/02/52/570290252.db2.gz	YMFFTIWOPBKKJI-UHFFFAOYSA-N	0	3	393.490	5.746	50	30		GKEAHN
Cc1ccc(/N=C2\c3cccc4c3N(C2=O)C(C)(C)C=C4CN2CCCCC2)cc1	ZINC000575473295	570320309	/nfs/dbraw/zinc/32/03/09/570320309.db2.gz	UWXVYJZMMHIZAM-SLEBQGDGSA-N	0	3	399.538	5.124	50	30		GKEAHN
COc1ccc(/C=N/CC[C@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)cc1	ZINC000005425388	570589854	/nfs/dbraw/zinc/58/98/54/570589854.db2.gz	YNWBONWELXGPNC-IQPXCXLCSA-N	0	3	395.543	5.502	50	30		GKEAHN
CCOC(=O)C(C#N)C(c1cccc2ccccc21)c1cccc2ccccc21	ZINC000000640734	212099595	/nfs/dbraw/zinc/09/95/95/212099595.db2.gz	RRDOGGURDLJRMR-DEOSSOPVSA-N	0	3	379.459	5.828	50	30		GKEAHN
CN1CCc2nc(SCc3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1	ZINC000020073727	210314649	/nfs/dbraw/zinc/31/46/49/210314649.db2.gz	LKPKNXACCIFVPX-UHFFFAOYSA-N	0	3	395.528	5.101	50	30		GKEAHN
CC(C)(C)N(CC#CCC1(O)c2ccccc2-c2ccccc21)Cc1ccccc1	ZINC000057234779	518699421	/nfs/dbraw/zinc/69/94/21/518699421.db2.gz	UNBHKGYTWCLBLW-UHFFFAOYSA-N	0	3	395.546	5.597	50	30		GKEAHN
CC(C)(C)N(CC#CCC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1	ZINC000057234778	518700661	/nfs/dbraw/zinc/70/06/61/518700661.db2.gz	UPCKYCMGVDRUJI-UHFFFAOYSA-N	0	3	397.562	5.617	50	30		GKEAHN
CC(C)N(CC#CC[C@@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1	ZINC000057284714	519635618	/nfs/dbraw/zinc/63/56/18/519635618.db2.gz	KKXBTQQZUDEKSQ-AREMUKBSSA-N	0	3	375.556	5.369	50	30		GKEAHN
CC(C)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1	ZINC000101646990	519807540	/nfs/dbraw/zinc/80/75/40/519807540.db2.gz	YXGCKQSCISYXIL-PUHABZHSSA-N	0	3	395.546	5.517	50	30		GKEAHN
CCCCCCCCCC(=O)O[C@@H](COCc1ccccc1)CN(CC)CC	ZINC000097949718	519979539	/nfs/dbraw/zinc/97/95/39/519979539.db2.gz	NDRGPOICSVSCAZ-HSZRJFAPSA-N	0	3	391.596	5.598	50	30		GKEAHN
CCCCCCCCCC1CCC(c2ccc(C(=O)CCN(C)C)cc2)CC1	ZINC000098044718	519980425	/nfs/dbraw/zinc/98/04/25/519980425.db2.gz	AMVVOAHHTZLLKG-UHFFFAOYSA-N	0	3	385.636	7.236	50	30		GKEAHN
Cc1ccccc1[C@@](C#N)(CCCN1CCN(Cc2ccccc2)CC1)C(C)C	ZINC000022862083	525397286	/nfs/dbraw/zinc/39/72/86/525397286.db2.gz	BRHRMMVVOGSIJY-AREMUKBSSA-N	0	3	389.587	5.010	50	30		GKEAHN
CN(C)/C=N/c1ccccc1Sc1nc2c(cc(Cl)cc2Cl)s1	ZINC000002147643	570276078	/nfs/dbraw/zinc/27/60/78/570276078.db2.gz	BRLZJYWXUMTHBS-DJKKODMXSA-N	0	3	382.341	5.976	50	30		GKEAHN
Cc1cccc(CC2S/C(=N/N=C/c3ccccc3)N(c3ccccc3)C2=O)c1	ZINC000004712938	570858373	/nfs/dbraw/zinc/85/83/73/570858373.db2.gz	IPDOZXNMKSRPHL-IJGBZFIWSA-N	0	3	399.519	5.076	50	30		GKEAHN
CCCc1[nH]c2c(c3nc4ccccc4c1-3)C(=NNc1ccccc1)CC(C)(C)C2	ZINC000004764840	570970684	/nfs/dbraw/zinc/97/06/84/570970684.db2.gz	HJSFCHIARKGBHZ-JBASAIQMSA-N	0	3	396.538	6.457	50	30	biogenic	GKEAHN
CCCc1nc2c(c3[nH]c4ccccc4c31)C(=NNc1ccccc1)CC(C)(C)C2	ZINC000004764840	570970687	/nfs/dbraw/zinc/97/06/87/570970687.db2.gz	HJSFCHIARKGBHZ-JBASAIQMSA-N	0	3	396.538	6.457	50	30	biogenic	GKEAHN
Oc1ccc(CC/N=C2\CCCc3c4cc(-c5ccccc5)ccc4[nH]c32)cc1	ZINC000004785305	570988965	/nfs/dbraw/zinc/98/89/65/570988965.db2.gz	MPBSRFFRJDHRPR-IMVLJIQESA-N	0	3	380.491	5.909	50	30		GKEAHN
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CC[C@H]2/N=C/c1ccccc1	ZINC000252624649	571038214	/nfs/dbraw/zinc/03/82/14/571038214.db2.gz	PSKHDAPOVCIOJR-NJXZSJTOSA-N	0	3	379.588	5.878	50	30		GKEAHN
O[C@@](CC#CCN1CCCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1	ZINC000067319115	212078535	/nfs/dbraw/zinc/07/85/35/212078535.db2.gz	IJKQYPDFUACQFQ-NDEPHWFRSA-N	0	3	395.546	5.469	50	30		GKEAHN
C=CCC1(O)[C@H](C)[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H]1C	ZINC000005101752	209139546	/nfs/dbraw/zinc/13/95/46/209139546.db2.gz	AUYAXWJFEBJXAN-GTSPYVDBSA-N	0	3	390.354	5.958	50	30		GKEAHN
C=CCC1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H]1C	ZINC000005101748	206228560	/nfs/dbraw/zinc/22/85/60/206228560.db2.gz	AUYAXWJFEBJXAN-MJEKEMRESA-N	0	3	390.354	5.958	50	30		GKEAHN
C=CCCC(O)(CCC=C)c1ccc(CN(Cc2ccc(F)cc2)CC(C)C)o1	ZINC000036167728	518698416	/nfs/dbraw/zinc/69/84/16/518698416.db2.gz	CAIMNGHAQNLZGM-UHFFFAOYSA-N	0	3	399.550	6.197	50	30		GKEAHN
C=CCCC(O)(CCC=C)c1ccc(CN(Cc2ccccc2C)C(C)C)o1	ZINC000036203262	518698474	/nfs/dbraw/zinc/69/84/74/518698474.db2.gz	GXHMUVXNSHIIKN-UHFFFAOYSA-N	0	3	381.560	6.119	50	30		GKEAHN
CCCCCCCCCC(=O)O[C@H](COCc1ccccc1)CN(CC)CC	ZINC000097949717	519978785	/nfs/dbraw/zinc/97/87/85/519978785.db2.gz	NDRGPOICSVSCAZ-QHCPKHFHSA-N	0	3	391.596	5.598	50	30		GKEAHN
CCCCCCCCCCCCN[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000097995531	520009662	/nfs/dbraw/zinc/00/96/62/520009662.db2.gz	PFWZAJQVLQPZOF-FQEVSTJZSA-N	0	3	392.971	5.482	50	30		GKEAHN
CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1	ZINC000102673245	520904715	/nfs/dbraw/zinc/90/47/15/520904715.db2.gz	LIEJILKXNSLXJY-UNFRKHOWSA-N	0	3	395.546	5.661	50	30		GKEAHN
COc1ccc(/C=N/CC[C@H](c2ccccc2OC)[C@H]2CCOC(C)(C)C2)cc1	ZINC000004027013	523437095	/nfs/dbraw/zinc/43/70/95/523437095.db2.gz	WUVVKZOGORTHGC-ULPINFHUSA-N	0	3	395.543	5.502	50	30	biogenic	GKEAHN
COc1ccc(/C=N/CC[C@H](c2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)cc1	ZINC000004806718	523438147	/nfs/dbraw/zinc/43/81/47/523438147.db2.gz	CNGLEPKVVNXFJC-SBSGUARVSA-N	0	3	383.507	5.632	50	30		GKEAHN
COc1ccc(/C=N/CC[C@@H](c2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)cc1	ZINC000095346049	523438653	/nfs/dbraw/zinc/43/86/53/523438653.db2.gz	CNGLEPKVVNXFJC-KGOJFESUSA-N	0	3	383.507	5.632	50	30		GKEAHN
Cc1ccccc1CC1S/C(=N/N=C/c2ccccc2)N(c2ccccc2)C1=O	ZINC000028294294	525194189	/nfs/dbraw/zinc/19/41/89/525194189.db2.gz	GVJYKXMMLRULQL-VDSIAQTOSA-N	0	3	399.519	5.076	50	30		GKEAHN
CC(C)(C)N(CC#CC[C@@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1	ZINC000096194478	526277426	/nfs/dbraw/zinc/27/74/26/526277426.db2.gz	GNVIQKGQOCQHKI-HHHXNRCGSA-N	0	3	389.583	5.759	50	30		GKEAHN
Cc1cccc(Cn2cccc2CN(Cc2ccc(C#N)cc2)[C@@H](C)C(C)C)c1	ZINC000004914430	570363820	/nfs/dbraw/zinc/36/38/20/570363820.db2.gz	ALKCCOWAEMXNTG-QFIPXVFZSA-N	0	3	385.555	5.763	50	30		GKEAHN
C=CCC1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C	ZINC000017143640	570434280	/nfs/dbraw/zinc/43/42/80/570434280.db2.gz	AUYAXWJFEBJXAN-MXKXFIQMSA-N	0	3	390.354	5.958	50	30		GKEAHN
O=C(CCN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc2ccccc21	ZINC000028887755	570466060	/nfs/dbraw/zinc/46/60/60/570466060.db2.gz	RLZNTLMRNBDOMS-IBGZPJMESA-N	0	3	394.540	5.561	50	30		GKEAHN
CC[C@@H](C)c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1	ZINC000008682748	570536859	/nfs/dbraw/zinc/53/68/59/570536859.db2.gz	IHLQVRGYCNKFET-GOSISDBHSA-N	0	3	381.589	5.562	50	30		GKEAHN
COc1ccc(/C=N/CC[C@H](c2ccc(F)cc2)[C@H]2CCOC(C)(C)C2)cc1	ZINC000004806721	570996639	/nfs/dbraw/zinc/99/66/39/570996639.db2.gz	CNGLEPKVVNXFJC-QKQINCMDSA-N	0	3	383.507	5.632	50	30		GKEAHN
O[C@@](CC#CCN1CCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1	ZINC000002291494	206250553	/nfs/dbraw/zinc/25/05/53/206250553.db2.gz	MWUYMBBXAJPPHW-MHZLTWQESA-N	0	3	381.519	5.079	50	30		GKEAHN
CCCCCCCCCCCCCCOc1ccc(C(=O)NCC[NH3+])c([O-])c1	ZINC000100684644	520004914	/nfs/dbraw/zinc/00/49/14/520004914.db2.gz	QFATXWJCMRBQIF-UHFFFAOYSA-N	0	3	392.584	5.161	50	30		GKEAHN
CCC[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1	ZINC000013757252	520902211	/nfs/dbraw/zinc/90/22/11/520902211.db2.gz	LIEJILKXNSLXJY-VIJSPRBVSA-N	0	3	395.546	5.661	50	30		GKEAHN
COc1ccc(/C=N/CC[C@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1	ZINC000004027012	523437836	/nfs/dbraw/zinc/43/78/36/523437836.db2.gz	WUVVKZOGORTHGC-WFYAKCOTSA-N	0	3	395.543	5.502	50	30	biogenic	GKEAHN
CN1c2ccccc2C(C)(C)/C1=C/C=N/NC1c2ccccc2-c2ccccc21	ZINC000017186181	524035507	/nfs/dbraw/zinc/03/55/07/524035507.db2.gz	UEOPRECUYUCDON-VTRIOTMOSA-N	0	3	379.507	5.643	50	30		GKEAHN
N#Cc1cccc(CN2CCc3c4c(sc3[C@H]2c2ccccc2)CCCC4)c1	ZINC000015864846	570280148	/nfs/dbraw/zinc/28/01/48/570280148.db2.gz	ZOUUWIFOGNYIFF-XMMPIXPASA-N	0	3	384.548	5.646	50	30		GKEAHN
CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1	ZINC000004836800	570311465	/nfs/dbraw/zinc/31/14/65/570311465.db2.gz	LIEJILKXNSLXJY-WXIAYYLYSA-N	0	3	395.546	5.661	50	30		GKEAHN
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc21	ZINC000138747593	570712806	/nfs/dbraw/zinc/71/28/06/570712806.db2.gz	XOEFQGQIXMPRIN-WQTPVJRFSA-N	0	3	398.506	5.029	50	30	biogenic,in-vitro	GKEAHN
O[C@](CC#CCN1CCCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1	ZINC000067319113	571007002	/nfs/dbraw/zinc/00/70/02/571007002.db2.gz	IJKQYPDFUACQFQ-MUUNZHRXSA-N	0	3	395.546	5.469	50	30		GKEAHN
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CC[C@@H]2/N=C/c1ccccc1	ZINC000252624648	571038128	/nfs/dbraw/zinc/03/81/28/571038128.db2.gz	PSKHDAPOVCIOJR-IPTZPCAESA-N	0	3	379.588	5.878	50	30		GKEAHN
CC(C)(C#CCN1CCCCC1)OCCOC(c1ccccc1)c1ccccc1	ZINC000004174253	571041768	/nfs/dbraw/zinc/04/17/68/571041768.db2.gz	NDBWIVOTAIDHPM-UHFFFAOYSA-N	0	3	391.555	5.077	50	30		GKEAHN
N#Cc1cccc(CN2CCc3c4c(sc3[C@@H]2c2ccccc2)CCCC4)c1	ZINC000015864845	210176109	/nfs/dbraw/zinc/17/61/09/210176109.db2.gz	ZOUUWIFOGNYIFF-DEOSSOPVSA-N	0	3	384.548	5.646	50	30		GKEAHN
CC(C)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1	ZINC000004866070	212079216	/nfs/dbraw/zinc/07/92/16/212079216.db2.gz	YXGCKQSCISYXIL-ZVBOOHQUSA-N	0	3	395.546	5.517	50	30		GKEAHN
COc1ccc(/C=N/CC[C@]2(c3ccc(OC)cc3)CCOC(C)(C)C2)cc1	ZINC000004028036	204024015	/nfs/dbraw/zinc/02/40/15/204024015.db2.gz	PWVDAIZGNIJFFP-IOCYEQIYSA-N	0	3	381.516	5.040	50	30	biogenic	GKEAHN
Cc1cccc(Cn2cccc2CN(Cc2ccc(C#N)cc2)[C@H](C)C(C)C)c1	ZINC000004914440	204090941	/nfs/dbraw/zinc/09/09/41/204090941.db2.gz	ALKCCOWAEMXNTG-JOCHJYFZSA-N	0	3	385.555	5.763	50	30		GKEAHN
O[C@](CC#CCN1CCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1	ZINC000002291493	209169384	/nfs/dbraw/zinc/16/93/84/209169384.db2.gz	MWUYMBBXAJPPHW-HHHXNRCGSA-N	0	3	381.519	5.079	50	30		GKEAHN
C=CCN(CC=C)C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21	ZINC000005129937	209140348	/nfs/dbraw/zinc/14/03/48/209140348.db2.gz	BQSMDOYYINIQJM-QGZVFWFLSA-N	0	3	389.326	5.136	50	30		GKEAHN
CCOC(=O)C(C#N)C(c1cccc2ccccc21)c1cccc2ccccc21	ZINC000000640735	206248039	/nfs/dbraw/zinc/24/80/39/206248039.db2.gz	RRDOGGURDLJRMR-XMMPIXPASA-N	0	3	379.459	5.828	50	30		GKEAHN
C=CCCC(O)(CCC=C)c1ccc(CN(CCC)Cc2cccc(C)c2)o1	ZINC000036203496	518695746	/nfs/dbraw/zinc/69/57/46/518695746.db2.gz	RYIAXQZGPJVMBM-UHFFFAOYSA-N	0	3	381.560	6.120	50	30		GKEAHN
C=CCCC(O)(CCC=C)c1ccc(CN(Cc2cccs2)[C@H](C)CC)o1	ZINC000036157169	518698741	/nfs/dbraw/zinc/69/87/41/518698741.db2.gz	CHWQCSQCXZAEEF-LJQANCHMSA-N	0	3	387.589	6.262	50	30		GKEAHN
CC(C)N(CC#CC[C@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1	ZINC000057284716	519635561	/nfs/dbraw/zinc/63/55/61/519635561.db2.gz	KKXBTQQZUDEKSQ-SANMLTNESA-N	0	3	375.556	5.369	50	30		GKEAHN
CCC1([C@@](O)(C#CCN(Cc2ccccc2)C(C)C)c2ccccc2)CCCC1	ZINC000057234780	519847806	/nfs/dbraw/zinc/84/78/06/519847806.db2.gz	MSKSHBGXNMDJDX-HHHXNRCGSA-N	0	3	389.583	5.759	50	30		GKEAHN
CCCCCCCCCCCCN[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000101377099	520009203	/nfs/dbraw/zinc/00/92/03/520009203.db2.gz	PFWZAJQVLQPZOF-HXUWFJFHSA-N	0	3	392.971	5.482	50	30		GKEAHN
CCCCCCCCOc1ccc(Nc2c3ccccc3nc3ccccc32)cc1	ZINC000097949443	520043056	/nfs/dbraw/zinc/04/30/56/520043056.db2.gz	QZICWAUCWDKKPN-UHFFFAOYSA-N	0	3	398.550	7.871	50	30		GKEAHN
COc1ccc(/C=N/CC[C@@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1	ZINC000004027010	523438704	/nfs/dbraw/zinc/43/87/04/523438704.db2.gz	WUVVKZOGORTHGC-WSWZXSTISA-N	0	3	395.543	5.502	50	30	biogenic	GKEAHN
CC(C)(C)N(CC#CC[C@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1	ZINC000096194479	526277213	/nfs/dbraw/zinc/27/72/13/526277213.db2.gz	GNVIQKGQOCQHKI-MHZLTWQESA-N	0	3	389.583	5.759	50	30		GKEAHN
O=C(C(=C([O-])c1ccc(Cl)cc1)[n+]1ccc2ccccc2c1)c1ccccc1	ZINC000100486837	527589982	/nfs/dbraw/zinc/58/99/82/527589982.db2.gz	RJQZZETUEWXOLB-UHFFFAOYSA-O	0	3	386.858	5.547	50	30		GKEAHN
O=C(C(=C([O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccc(Cl)cc1	ZINC000100486837	527589984	/nfs/dbraw/zinc/58/99/84/527589984.db2.gz	RJQZZETUEWXOLB-UHFFFAOYSA-O	0	3	386.858	5.547	50	30		GKEAHN
CN(C)CCSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N	ZINC000000705799	570296232	/nfs/dbraw/zinc/29/62/32/570296232.db2.gz	AKNVEBYOMSTHKP-UHFFFAOYSA-N	0	3	399.972	5.656	50	30		GKEAHN
CC(C)[C@H](C)N(Cc1cccn1Cc1ccc(F)cc1)Cc1cccc(C#N)c1	ZINC000035841015	570463493	/nfs/dbraw/zinc/46/34/93/570463493.db2.gz	QRGGGHZEKCHDIU-FQEVSTJZSA-N	0	3	389.518	5.594	50	30		GKEAHN
O=C(CCN(Cc1cccs1)C[C@H]1CCCO1)Nc1cccc2ccccc21	ZINC000028887760	570465796	/nfs/dbraw/zinc/46/57/96/570465796.db2.gz	RLZNTLMRNBDOMS-LJQANCHMSA-N	0	3	394.540	5.561	50	30		GKEAHN
C=CCCC(O)(CCC=C)c1ccc(CN(CCC)Cc2ccc(C)s2)o1	ZINC000036154607	570553158	/nfs/dbraw/zinc/55/31/58/570553158.db2.gz	DUPPPOMBXMBAMY-UHFFFAOYSA-N	0	3	387.589	6.182	50	30		GKEAHN
CC(C)[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1	ZINC000013633537	570663203	/nfs/dbraw/zinc/66/32/03/570663203.db2.gz	YXGCKQSCISYXIL-VIJSPRBVSA-N	0	3	395.546	5.517	50	30		GKEAHN
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc21	ZINC000138694254	570697538	/nfs/dbraw/zinc/69/75/38/570697538.db2.gz	XOEFQGQIXMPRIN-BPHUOMJKSA-N	0	3	398.506	5.029	50	30	biogenic	GKEAHN
C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)C1(O)C#Cc1ccccc1	ZINC000002573214	570720237	/nfs/dbraw/zinc/72/02/37/570720237.db2.gz	JVERHSPATOGMGT-FJIJVGMHSA-N	0	3	381.519	5.127	50	30		GKEAHN
Cc1cccc(Cn2cccc2CN(Cc2ccc(C#N)cc2)C2CCCCC2)c1	ZINC000004375711	570721618	/nfs/dbraw/zinc/72/16/18/570721618.db2.gz	YYRZSWZNSMIHSX-UHFFFAOYSA-N	0	3	397.566	6.051	50	30		GKEAHN
C=CCC1(O)[C@@H](C)[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H]1C	ZINC000005101749	571043260	/nfs/dbraw/zinc/04/32/60/571043260.db2.gz	AUYAXWJFEBJXAN-KPZAZECOSA-N	0	3	390.354	5.958	50	30		GKEAHN