smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccc(OC)cc4)[C@H]3C[C@H]12	ZINC000004041533	206164677	/nfs/dbraw/zinc/16/46/77/206164677.db2.gz	ITHDPGAXOGNXMB-XARADAHVSA-N	0	3	369.505	4.099	50	30	biogenic	FIEAHN
CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000004844155	206181100	/nfs/dbraw/zinc/18/11/00/206181100.db2.gz	VGWAAZWZWIXQIV-WFASDCNBSA-N	0	3	355.419	4.232	50	30		FIEAHN
Cc1cccc(NC(=O)CCN2CCC(C#N)(c3ccccc3)CC2)c1C	ZINC000243932316	524584394	/nfs/dbraw/zinc/58/43/94/524584394.db2.gz	BUTZAXITTGNDQF-UHFFFAOYSA-N	0	3	361.489	4.189	50	30		FIEAHN
OCC#Cc1ccc(CN2CC[C@H](c3ccnc(-c4ccccc4)c3)C2)s1	ZINC000065374019	571073811	/nfs/dbraw/zinc/07/38/11/571073811.db2.gz	SWUFLDQGCWHWEE-FQEVSTJZSA-N	0	3	374.509	4.143	50	30		FIEAHN
N#Cc1nc(-c2ccco2)oc1NC[C@H](c1cccs1)N1CCCC1	ZINC000027992927	571337402	/nfs/dbraw/zinc/33/74/02/571337402.db2.gz	ALBLHKSQFITJBT-CQSZACIVSA-N	0	3	354.435	4.117	50	30		FIEAHN
COc1ccc(OC)c(CC(C#N)C(=O)Nc2cccc3ccccc32)c1	ZINC000057523281	205242899	/nfs/dbraw/zinc/24/28/99/205242899.db2.gz	RYGUWZMMBCHURP-QGZVFWFLSA-N	0	3	360.413	4.178	50	30		FIEAHN
C=CCN(CC=C)CCCOc1ccc(C)cc1I	ZINC000002839024	518768015	/nfs/dbraw/zinc/76/80/15/518768015.db2.gz	NQWLSCUKJOPUHO-UHFFFAOYSA-N	0	3	371.262	4.043	50	30		FIEAHN
C=CCNC(=O)[C@H]1CC[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C1	ZINC000034669689	518929236	/nfs/dbraw/zinc/92/92/36/518929236.db2.gz	DCOHHRQTUBHIPK-FPOVZHCZSA-N	0	3	352.453	4.081	50	30		FIEAHN
COc1cc(C(=O)C(C#N)c2nc3ccccc3s2)cc(Cl)c1OC	ZINC000046706650	522172346	/nfs/dbraw/zinc/17/23/46/522172346.db2.gz	YQOXBPGBRGIELF-LLVKDONJSA-N	0	3	372.833	4.457	50	30		FIEAHN
N#CCCn1cc(CNC[C@H](c2ccco2)N2CCCC2)c2ccccc21	ZINC000022926520	526468087	/nfs/dbraw/zinc/46/80/87/526468087.db2.gz	JHTFFGWQPYNBNE-OAQYLSRUSA-N	0	3	362.477	4.075	50	30		FIEAHN
CC[C@@H](C)N(CC#Cc1ccccc1)Cc1cc2ccc(F)cc2[nH]c1=O	ZINC000055061223	571057723	/nfs/dbraw/zinc/05/77/23/571057723.db2.gz	DPOSONREJBDFPL-QGZVFWFLSA-N	0	3	362.448	4.319	50	30		FIEAHN
N#Cc1nc(-c2cccnc2)oc1NC[C@H](c1ccccc1)N1CCCCC1	ZINC000035672587	571186866	/nfs/dbraw/zinc/18/68/66/571186866.db2.gz	QVESBOVJCXVKIK-HXUWFJFHSA-N	0	3	373.460	4.247	50	30		FIEAHN
CN1CCc2nc(SCc3cccc(C(F)(F)F)c3)c(C#N)cc2C1	ZINC000019597366	571326587	/nfs/dbraw/zinc/32/65/87/571326587.db2.gz	XQBUTMHXTGXNPP-UHFFFAOYSA-N	0	3	363.408	4.252	50	30		FIEAHN
CN1CCc2nc(SCc3ccccc3C(F)(F)F)c(C#N)cc2C1	ZINC000020000556	571327848	/nfs/dbraw/zinc/32/78/48/571327848.db2.gz	QWKMUEVMKZQWFR-UHFFFAOYSA-N	0	3	363.408	4.252	50	30		FIEAHN
N#Cc1nc(-c2ccco2)oc1NC[C@@H](c1ccccc1)N1CCCCC1	ZINC000028251175	571338872	/nfs/dbraw/zinc/33/88/72/571338872.db2.gz	CSQRBGSSJGOOAW-SFHVURJKSA-N	0	3	362.433	4.445	50	30		FIEAHN
C=CCNC(=O)[C@@H]1C[C@@H](c2cccc(C)c2)CN(Cc2ccccc2F)C1	ZINC000034711416	518920572	/nfs/dbraw/zinc/92/05/72/518920572.db2.gz	HCIHRRHFRRIKPK-NHCUHLMSSA-N	0	3	366.480	4.042	50	30		FIEAHN
CC[C@@H](C)N(CC#Cc1ccccc1)Cc1cc(OC)c(O)c(OC)c1	ZINC000063847917	522067073	/nfs/dbraw/zinc/06/70/73/522067073.db2.gz	CLXCZZQDYRYWQE-QGZVFWFLSA-N	0	3	353.462	4.062	50	30		FIEAHN
CN(CC(=O)C(C#N)c1nc(-c2ccccc2)cs1)C1CCCCC1	ZINC000058980025	522532349	/nfs/dbraw/zinc/53/23/49/522532349.db2.gz	HCTOOUUMRMEUOI-QGZVFWFLSA-N	0	3	353.491	4.251	50	30		FIEAHN
CC[C@H](C)N(CC#Cc1ccccc1)Cc1cc(OC)c(O)c(OC)c1	ZINC000063847919	523924924	/nfs/dbraw/zinc/92/49/24/523924924.db2.gz	CLXCZZQDYRYWQE-KRWDZBQOSA-N	0	3	353.462	4.062	50	30		FIEAHN
C=CCN(C)Cc1ccc(C(=O)Nc2ccc(Oc3ncccn3)cc2)cc1	ZINC000083859378	571054462	/nfs/dbraw/zinc/05/44/62/571054462.db2.gz	OXKSYRBOTVRWCA-UHFFFAOYSA-N	0	3	374.444	4.139	50	30		FIEAHN
CC1(C)SC(=S)N(c2ccccc2)C1=[N+]([O-])Cc1ccccc1F	ZINC000002265940	204031299	/nfs/dbraw/zinc/03/12/99/204031299.db2.gz	URDJBBAEQFCDGT-DEFALTHMSA-N	0	3	360.479	4.398	50	30		FIEAHN
CC1(C)CC(/N=C(\c2ccccc2)c2ccc(O)cc2[O-])CC(C)(C)[NH2+]1	ZINC000001950564	206151246	/nfs/dbraw/zinc/15/12/46/206151246.db2.gz	SWBJJTALAISYJX-BSYVCWPDSA-N	0	3	352.478	4.244	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5ccccc5C4)[C@H]3C[C@@H]12	ZINC000012884658	206296875	/nfs/dbraw/zinc/29/68/75/206296875.db2.gz	NGDNTENCUITPCQ-KQWJERSKSA-N	0	3	365.517	4.359	50	30	biogenic	FIEAHN
C=CCN(C[C@@H](O)c1cccc([N+](=O)[O-])c1)[C@H](C)CCc1ccccc1	ZINC000013154962	206301910	/nfs/dbraw/zinc/30/19/10/206301910.db2.gz	UNMNQJGQYLXPDS-DYESRHJHSA-N	0	3	354.450	4.138	50	30		FIEAHN
CC1(C)CN(CCC(=O)Nc2ccc(C#N)c(Cl)c2)[C@@H]1[C@H]1CCCO1	ZINC000329823182	570625518	/nfs/dbraw/zinc/62/55/18/570625518.db2.gz	HOJPIICYBNDBEJ-SJLPKXTDSA-N	0	3	361.873	4.079	50	30		FIEAHN
C=CCOc1c(Cl)cc(CN[C@H](C)Cc2cnccn2)cc1Cl	ZINC000055073264	571057747	/nfs/dbraw/zinc/05/77/47/571057747.db2.gz	RYCJTKXKYUQHPJ-GFCCVEGCSA-N	0	3	352.265	4.069	50	30		FIEAHN
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C1CC1)c1ccnc2ccccc21	ZINC000058487351	571308993	/nfs/dbraw/zinc/30/89/93/571308993.db2.gz	LZEIKPVKWHAHNK-HKHXBQBMSA-N	0	3	362.473	4.126	50	30		FIEAHN
CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000004844157	206180801	/nfs/dbraw/zinc/18/08/01/206180801.db2.gz	VGWAAZWZWIXQIV-DOMZBBRYSA-N	0	3	355.419	4.232	50	30		FIEAHN
C=CCC[C@H](O)CN(Cc1ccc(C)cc1)Cc1ccc2c(c1)OCO2	ZINC000036101931	518726367	/nfs/dbraw/zinc/72/63/67/518726367.db2.gz	PQQBLUBOMMQYSY-FQEVSTJZSA-N	0	3	353.462	4.053	50	30		FIEAHN
C=CC[C@]1(CO)CCCN(Cc2ccccc2OCc2ccccc2)C1	ZINC000091848922	571063478	/nfs/dbraw/zinc/06/34/78/571063478.db2.gz	KAABAIGBYXJGCS-QHCPKHFHSA-N	0	3	351.490	4.416	50	30		FIEAHN
Cc1cc(C)c(C#N)c(N2CCN(Cc3c(C)ccc4ccccc43)CC2)n1	ZINC000013806487	571120996	/nfs/dbraw/zinc/12/09/96/571120996.db2.gz	MVDCIQGGRQMVON-UHFFFAOYSA-N	0	3	370.500	4.354	50	30		FIEAHN
C=CCC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C	ZINC000036104641	571242312	/nfs/dbraw/zinc/24/23/12/571242312.db2.gz	VZMJNVLLZKAQFH-FQEVSTJZSA-N	0	3	353.462	4.053	50	30		FIEAHN
Cc1ccc(-c2nc(C#N)c(NC[C@H](c3cccs3)N(C)C)o2)cc1	ZINC000027793014	571321352	/nfs/dbraw/zinc/32/13/52/571321352.db2.gz	ORAVEMILNGPBBU-MRXNPFEDSA-N	0	3	352.463	4.298	50	30		FIEAHN
Cc1ccc2[nH]c(CN3CCC(c4cccc(C#N)c4)CC3)cc(=O)c2c1	ZINC000092065758	571323371	/nfs/dbraw/zinc/32/33/71/571323371.db2.gz	QKHHJFAAUIWIAW-UHFFFAOYSA-N	0	3	357.457	4.088	50	30		FIEAHN
CCN(CC)[C@@H](CNC(=O)Nc1cc(C#N)cc(F)c1C)c1ccsc1	ZINC000058008487	205247171	/nfs/dbraw/zinc/24/71/71/205247171.db2.gz	CQDBXMBKZLXGCJ-SFHVURJKSA-N	0	3	374.485	4.272	50	30		FIEAHN
OCC#Cc1csc(CN(Cc2cccnc2)C2CCCCCC2)c1	ZINC000055052904	527521530	/nfs/dbraw/zinc/52/15/30/527521530.db2.gz	GSEBEUAEEVQPPA-UHFFFAOYSA-N	0	3	354.519	4.212	50	30		FIEAHN
Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1	ZINC000001300649	571048406	/nfs/dbraw/zinc/04/84/06/571048406.db2.gz	GHFONEINVWUZCR-UHFFFAOYSA-N	0	3	353.491	4.340	50	30		FIEAHN
C=CCN(C[C@H](O)c1cccc([N+](=O)[O-])c1)[C@H](C)CCc1ccccc1	ZINC000001299711	571123730	/nfs/dbraw/zinc/12/37/30/571123730.db2.gz	UNMNQJGQYLXPDS-UTKZUKDTSA-N	0	3	354.450	4.138	50	30		FIEAHN
COc1ccc2cc(CN(C)CCC(=O)Nc3ccccc3C#N)ccc2c1	ZINC000012938250	571151995	/nfs/dbraw/zinc/15/19/95/571151995.db2.gz	HYMMWEWXKMBQRR-UHFFFAOYSA-N	0	3	373.456	4.181	50	30		FIEAHN
CN(C)[C@@H](CNc1oc(-c2cccc(F)c2)nc1C#N)c1cccs1	ZINC000096346095	571335468	/nfs/dbraw/zinc/33/54/68/571335468.db2.gz	DSSPGNXYADPSLC-HNNXBMFYSA-N	0	3	356.426	4.129	50	30		FIEAHN
CN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccccc1	ZINC000002623282	204046149	/nfs/dbraw/zinc/04/61/49/204046149.db2.gz	OZJLCASOWAVAMW-UHFFFAOYSA-N	0	3	367.518	4.349	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccc(F)cc4)[C@H]3C[C@@H]12	ZINC000012660024	206294188	/nfs/dbraw/zinc/29/41/88/206294188.db2.gz	LRVWHXPTQLKMLD-VRRLNDPFSA-N	0	3	357.469	4.230	50	30	biogenic	FIEAHN
C=CCN1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1	ZINC000095522102	518859319	/nfs/dbraw/zinc/85/93/19/518859319.db2.gz	KBVKXYMKLQUHDN-UHFFFAOYSA-N	0	3	362.901	4.042	50	30		FIEAHN
Cc1c(Cl)cccc1NC(=O)C(C#N)C(=O)c1ccc2ccccc2n1	ZINC000103504642	570850981	/nfs/dbraw/zinc/85/09/81/570850981.db2.gz	ZXZFNSQISNNHOF-CQSZACIVSA-N	0	3	363.804	4.158	50	30		FIEAHN
C=CCc1cc(CN2CCC(C(=O)c3ccccc3)CC2)c(O)c(OC)c1	ZINC000014201574	571120927	/nfs/dbraw/zinc/12/09/27/571120927.db2.gz	IVKXEVSLUWZWNH-UHFFFAOYSA-N	0	3	365.473	4.224	50	30		FIEAHN
N#Cc1ccccc1-c1ccc(CN2CCC(OCc3ccccn3)CC2)o1	ZINC000215200527	571318526	/nfs/dbraw/zinc/31/85/26/571318526.db2.gz	CARBSGDWBLZBEM-UHFFFAOYSA-N	0	3	373.456	4.394	50	30		FIEAHN
N#Cc1ccc(CN2CCC3(C[C@@H]3c3nnc(-c4ccccc4)o3)CC2)cc1	ZINC000071889700	205028944	/nfs/dbraw/zinc/02/89/44/205028944.db2.gz	KRDUGMPCLRUPMY-HXUWFJFHSA-N	0	3	370.456	4.378	50	30		FIEAHN
C=CCN1C[C@@H](C(=O)Nc2ccc(OC)cc2)CC[C@@H]1c1ccccc1	ZINC000037545933	206047776	/nfs/dbraw/zinc/04/77/76/206047776.db2.gz	VDNPYHSIJHSIRO-GHTZIAJQSA-N	0	3	350.462	4.273	50	30		FIEAHN
Cn1c2ccccc2nc1C(C#N)C(=O)C=Cc1cccc(C(F)(F)F)c1	ZINC000033562637	263396467	/nfs/dbraw/zinc/39/64/67/263396467.db2.gz	QPNBWJGTQQRSQE-KVPUOBJLSA-N	0	3	369.346	4.482	50	30		FIEAHN
C=CCN(C[C@H](O)c1cccc([N+](=O)[O-])c1)[C@@H](C)CCc1ccccc1	ZINC000004423816	571102243	/nfs/dbraw/zinc/10/22/43/571102243.db2.gz	UNMNQJGQYLXPDS-UWJYYQICSA-N	0	3	354.450	4.138	50	30		FIEAHN
C=C(C)CN(CC)Cc1cc2ccc(C)cc2n(Cc2ccccn2)c1=O	ZINC000011963441	571117183	/nfs/dbraw/zinc/11/71/83/571117183.db2.gz	KTVLYQLDXQBGFJ-UHFFFAOYSA-N	0	3	361.489	4.151	50	30		FIEAHN
CCN1CCN(c2ccc(/N=C/c3cccc(Br)c3)cc2)CC1	ZINC000000880881	132379172	/nfs/dbraw/zinc/37/91/72/132379172.db2.gz	RQHDDAFWASHUBU-RCCKNPSSSA-N	0	3	372.310	4.342	50	30		FIEAHN
C=CCN(Cc1ccc(Cl)s1)C(=O)NC[C@@H](C)N1CCC[C@H](C)C1	ZINC000106099575	518780942	/nfs/dbraw/zinc/78/09/42/518780942.db2.gz	RUMSCAMATHWSDW-LSDHHAIUSA-N	0	3	369.962	4.220	50	30		FIEAHN
CC1(C)CC(/N=C(/c2ccccc2)c2ccc(O)cc2[O-])CC(C)(C)[NH2+]1	ZINC000017299447	570871764	/nfs/dbraw/zinc/87/17/64/570871764.db2.gz	SWBJJTALAISYJX-ATJXCDBQSA-N	0	3	352.478	4.244	50	30		FIEAHN
C=CCN(Cc1ccc(Cl)s1)C(=O)NC[C@H](C)N1CCC[C@@H](C)C1	ZINC000058167239	571062635	/nfs/dbraw/zinc/06/26/35/571062635.db2.gz	RUMSCAMATHWSDW-CABCVRRESA-N	0	3	369.962	4.220	50	30		FIEAHN
C=CCN(Cc1ccc(Cl)s1)C(=O)NC[C@H](C)N1CCC[C@H](C)C1	ZINC000058167240	571062728	/nfs/dbraw/zinc/06/27/28/571062728.db2.gz	RUMSCAMATHWSDW-GJZGRUSLSA-N	0	3	369.962	4.220	50	30		FIEAHN
N#Cc1ccccc1OCCN1CCC(c2nc3ccccc3s2)CC1	ZINC000013690935	571111124	/nfs/dbraw/zinc/11/11/24/571111124.db2.gz	NUIUNUQJEPQCKK-UHFFFAOYSA-N	0	3	363.486	4.426	50	30		FIEAHN
N#Cc1ccc(CNC2(c3cccc(Br)c3)CCOCC2)cc1	ZINC000055055590	571318516	/nfs/dbraw/zinc/31/85/16/571318516.db2.gz	HUHHAJJZMNIFMT-UHFFFAOYSA-N	0	3	371.278	4.116	50	30		FIEAHN
CN(C)[C@H](CNc1oc(-c2ccccc2F)nc1C#N)c1cccs1	ZINC000027794224	571321447	/nfs/dbraw/zinc/32/14/47/571321447.db2.gz	PBLHDCMXFXLQCR-OAHLLOKOSA-N	0	3	356.426	4.129	50	30		FIEAHN
CN(CCC(=O)Nc1sccc1C#N)Cc1ccc(C(F)(F)F)cc1	ZINC000008092417	207219732	/nfs/dbraw/zinc/21/97/32/207219732.db2.gz	IPOGMGPDKFGSIH-UHFFFAOYSA-N	0	3	367.396	4.099	50	30		FIEAHN
N#Cc1ccc(CN2CCC3(C[C@H]3c3nnc(-c4ccccc4)o3)CC2)cc1	ZINC000071889699	208184493	/nfs/dbraw/zinc/18/44/93/208184493.db2.gz	KRDUGMPCLRUPMY-FQEVSTJZSA-N	0	3	370.456	4.378	50	30		FIEAHN
CN(CC(=O)C(C#N)c1nc(-c2ccccc2)cs1)C1CCCCC1	ZINC000058980034	522531909	/nfs/dbraw/zinc/53/19/09/522531909.db2.gz	HCTOOUUMRMEUOI-KRWDZBQOSA-N	0	3	353.491	4.251	50	30		FIEAHN
Cc1cccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c1C	ZINC000008801747	207250061	/nfs/dbraw/zinc/25/00/61/207250061.db2.gz	HRTJENAJKTYKSK-UHFFFAOYSA-N	0	3	353.535	4.475	50	30		FIEAHN
C=CCNC(=O)[C@H]1C[C@H](c2cccc(C)c2)CN(Cc2ccccc2F)C1	ZINC000034711415	518930449	/nfs/dbraw/zinc/93/04/49/518930449.db2.gz	HCIHRRHFRRIKPK-SFTDATJTSA-N	0	3	366.480	4.042	50	30		FIEAHN
C=CCSc1nnc(NC(=O)c2ccc(CN3CCCCC3)cc2)s1	ZINC000021582017	519085615	/nfs/dbraw/zinc/08/56/15/519085615.db2.gz	MZBHFRJTVNVBRP-UHFFFAOYSA-N	0	3	374.535	4.438	50	30		FIEAHN
C=CCc1cc(OC)ccc1OCCN1CCCC[C@@H]1c1cccnc1	ZINC000008737975	519131847	/nfs/dbraw/zinc/13/18/47/519131847.db2.gz	CPDRDUXZXMJPET-OAQYLSRUSA-N	0	3	352.478	4.425	50	30	biogenic	FIEAHN
C=CCc1cc(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c(OC)c1	ZINC000058160675	534414164	/nfs/dbraw/zinc/41/41/64/534414164.db2.gz	SCMCPARLYGLGKZ-UHFFFAOYSA-N	0	3	372.896	4.105	50	30		FIEAHN
N#Cc1ccccc1-c1ccc(CN2CCC[C@@H](OCc3cccnc3)C2)o1	ZINC000072146120	570525931	/nfs/dbraw/zinc/52/59/31/570525931.db2.gz	FGAHBCYKOIIUSK-HXUWFJFHSA-N	0	3	373.456	4.394	50	30		FIEAHN
CC1(C)CN(CCC(=O)Nc2ccc(C#N)c(Cl)c2)[C@H]1[C@H]1CCCO1	ZINC000329823166	570625721	/nfs/dbraw/zinc/62/57/21/570625721.db2.gz	HOJPIICYBNDBEJ-AEFFLSMTSA-N	0	3	361.873	4.079	50	30		FIEAHN
CC(C)c1nc(C#N)c(NC[C@H](c2ccc(C(F)(F)F)cc2)N(C)C)o1	ZINC000032594191	570750635	/nfs/dbraw/zinc/75/06/35/570750635.db2.gz	FNMULIWORIMRJH-OAHLLOKOSA-N	0	3	366.387	4.403	50	30		FIEAHN
C[C@H](NCc1cn(CCC#N)nc1-c1cccc(Cl)c1)c1cccnc1	ZINC000012544018	571177922	/nfs/dbraw/zinc/17/79/22/571177922.db2.gz	UADWEEBBKWBYIP-HNNXBMFYSA-N	0	3	365.868	4.363	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccccc4OC)[C@H]3C[C@@H]12	ZINC000012659776	571322589	/nfs/dbraw/zinc/32/25/89/571322589.db2.gz	REYKQEWDDZDTTM-WYQAVIRWSA-N	0	3	369.505	4.099	50	30	biogenic	FIEAHN
N#Cc1ccc(CN2CCC[C@H](c3nccn3Cc3ccccc3)C2)cc1	ZINC000082099332	571322734	/nfs/dbraw/zinc/32/27/34/571322734.db2.gz	MPUPHSVCJNFWHL-QFIPXVFZSA-N	0	3	356.473	4.183	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5ccccc5C4)[C@H]3C[C@H]12	ZINC000004085590	571354940	/nfs/dbraw/zinc/35/49/40/571354940.db2.gz	NGDNTENCUITPCQ-DXHZJSNDSA-N	0	3	365.517	4.359	50	30	biogenic	FIEAHN
COc1ccc(C(=O)C=CNc2cccc(CN3CCCC3)c2)cc1OC	ZINC000044843591	570901710	/nfs/dbraw/zinc/90/17/10/570901710.db2.gz	BPIMHGOGQZJSCF-ZHACJKMWSA-N	0	3	366.461	4.108	50	30		FIEAHN
N#Cc1c2c(c(N3CCCCC3)nc1SCCN1CCCC1)CCCC2	ZINC000006759765	571245358	/nfs/dbraw/zinc/24/53/58/571245358.db2.gz	ZZFVBHNGFHIDOJ-UHFFFAOYSA-N	0	3	370.566	4.010	50	30		FIEAHN
CCOc1cc(CN2CCCC2)ccc1Oc1nc(C)cc(C)c1C#N	ZINC000067695864	571321842	/nfs/dbraw/zinc/32/18/42/571321842.db2.gz	PQVXETCDSWXZIZ-UHFFFAOYSA-N	0	3	351.450	4.357	50	30		FIEAHN
CCN(CC)[C@H](CNC(=O)Nc1cc(C#N)cc(F)c1C)c1ccsc1	ZINC000058008491	571346812	/nfs/dbraw/zinc/34/68/12/571346812.db2.gz	CQDBXMBKZLXGCJ-GOSISDBHSA-N	0	3	374.485	4.272	50	30		FIEAHN
N#Cc1c(SCCN2CCCC2)nc2c(c1C(F)(F)F)CCCCC2	ZINC000004395161	207018705	/nfs/dbraw/zinc/01/87/05/207018705.db2.gz	QSTWVXUOKJCLHV-UHFFFAOYSA-N	0	3	369.456	4.429	50	30		FIEAHN
C=CCCC(=O)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1	ZINC000014988950	518693251	/nfs/dbraw/zinc/69/32/51/518693251.db2.gz	DWEWGBXNBXFLKN-UHFFFAOYSA-N	0	3	356.510	4.009	50	30		FIEAHN
COc1ccccc1/C=C/CN1CCc2n[nH]c(-c3cccc(C#N)c3)c2C1	ZINC000020539410	524320999	/nfs/dbraw/zinc/32/09/99/524320999.db2.gz	GWUKKSUNYUYSFX-WEVVVXLNSA-N	0	3	370.456	4.028	50	30		FIEAHN
OCC#Cc1ccc(CN2CC[C@@H](c3ccnc(-c4ccccc4)c3)C2)s1	ZINC000065374018	571073784	/nfs/dbraw/zinc/07/37/84/571073784.db2.gz	SWUFLDQGCWHWEE-HXUWFJFHSA-N	0	3	374.509	4.143	50	30		FIEAHN
C=CCn1cc(CN2CC[C@H](c3ccnc(-c4cccc(O)c4)c3)C2)c(C)n1	ZINC000065531907	571074192	/nfs/dbraw/zinc/07/41/92/571074192.db2.gz	REWLLDSEINSLBG-FQEVSTJZSA-N	0	3	374.488	4.135	50	30		FIEAHN
CN(C)Cc1ccc([C@@H]2CCCCN2C(=O)c2cc(F)cc(C#N)c2)cc1	ZINC000077408293	571320990	/nfs/dbraw/zinc/32/09/90/571320990.db2.gz	OAXBZXXFXTYRHA-NRFANRHFSA-N	0	3	365.452	4.126	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccc(OC)cc4)[C@H]3C[C@H]12	ZINC000012661436	571322581	/nfs/dbraw/zinc/32/25/81/571322581.db2.gz	ITHDPGAXOGNXMB-AIDNLNPPSA-N	0	3	369.505	4.099	50	30	biogenic	FIEAHN
CC1(C)Cc2c(C#N)c(NC(=O)/C=C/c3ccccc3)sc2C(C)(C)N1	ZINC000004281248	571357633	/nfs/dbraw/zinc/35/76/33/571357633.db2.gz	JJUGZZHAHNYGLP-ZHACJKMWSA-N	0	3	365.502	4.431	50	30		FIEAHN
Cc1c(Cl)cccc1NC(=O)C(C#N)C(=O)c1ccc2ccccc2n1	ZINC000103504640	209253463	/nfs/dbraw/zinc/25/34/63/209253463.db2.gz	ZXZFNSQISNNHOF-AWEZNQCLSA-N	0	3	363.804	4.158	50	30		FIEAHN
C=CCNC(=O)[C@H]1CC[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C1	ZINC000034669686	518930171	/nfs/dbraw/zinc/93/01/71/518930171.db2.gz	DCOHHRQTUBHIPK-PZJWPPBQSA-N	0	3	352.453	4.081	50	30		FIEAHN
CCN(CC)CC#CCOCCOC(c1ccccc1)c1ccccc1	ZINC000001812298	520567509	/nfs/dbraw/zinc/56/75/09/520567509.db2.gz	VWJVKDXYYHMPHO-UHFFFAOYSA-N	0	3	351.490	4.154	50	30		FIEAHN
O[C@@H](COc1ccc(/N=C/c2ccc(Cl)cc2)cc1)CN1CCCCC1	ZINC000004299608	527660199	/nfs/dbraw/zinc/66/01/99/527660199.db2.gz	ABDQJFOHNCZUEJ-RXULLKCLSA-N	0	3	372.896	4.316	50	30		FIEAHN
N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCCN1CCCCC1	ZINC000000804089	568265486	/nfs/dbraw/zinc/26/54/86/568265486.db2.gz	MCEAUPBBZHUKDO-UHFFFAOYSA-N	0	3	355.429	4.427	50	30		FIEAHN
N#Cc1ccccc1-c1ccc(CN2CCC[C@H](OCc3cccnc3)C2)o1	ZINC000072146119	570525827	/nfs/dbraw/zinc/52/58/27/570525827.db2.gz	FGAHBCYKOIIUSK-FQEVSTJZSA-N	0	3	373.456	4.394	50	30		FIEAHN
CN(Cc1ccc(-c2ccccc2C#N)cc1)C[C@H]1COc2ccccc2O1	ZINC000012861519	571130156	/nfs/dbraw/zinc/13/01/56/571130156.db2.gz	JEQGAWBUOWBXMC-NRFANRHFSA-N	0	3	370.452	4.497	50	30		FIEAHN
CN(Cc1ccc(-c2ccccc2C#N)cc1)C[C@@H]1COc2ccccc2O1	ZINC000012861507	571130386	/nfs/dbraw/zinc/13/03/86/571130386.db2.gz	JEQGAWBUOWBXMC-OAQYLSRUSA-N	0	3	370.452	4.497	50	30		FIEAHN
C(=Nc1ccc(N2CCNCC2)cc1)c1ccc(OCc2ccccc2)cc1	ZINC000252606829	571189860	/nfs/dbraw/zinc/18/98/60/571189860.db2.gz	GVXFLMSWLULERL-UHFFFAOYSA-N	0	3	371.484	4.426	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5ccccc5C4)[C@H]3C[C@@H]12	ZINC000004085588	571292970	/nfs/dbraw/zinc/29/29/70/571292970.db2.gz	NGDNTENCUITPCQ-WKKMNAASSA-N	0	3	365.517	4.359	50	30	biogenic	FIEAHN
COc1cccc(-c2c[nH]nc2C2CCN(Cc3ccc(C#N)cc3)CC2)c1	ZINC000077319629	571321020	/nfs/dbraw/zinc/32/10/20/571321020.db2.gz	GOFAXERDJXTNAX-UHFFFAOYSA-N	0	3	372.472	4.337	50	30		FIEAHN
Cc1ccc(-c2csc(C(C#N)C(=O)Nc3cccnc3Cl)n2)cc1	ZINC000079101523	571326956	/nfs/dbraw/zinc/32/69/56/571326956.db2.gz	FRMWPGCYADWBPL-ZDUSSCGKSA-N	0	3	368.849	4.413	50	30		FIEAHN
N#Cc1nc(-c2ccco2)oc1NC[C@@H](c1cccs1)N1CCCC1	ZINC000027992932	571337395	/nfs/dbraw/zinc/33/73/95/571337395.db2.gz	ALBLHKSQFITJBT-AWEZNQCLSA-N	0	3	354.435	4.117	50	30		FIEAHN
N#Cc1nc(-c2cccnc2)oc1NC[C@@H](c1ccccc1)N1CCCCC1	ZINC000035672590	208135755	/nfs/dbraw/zinc/13/57/55/208135755.db2.gz	QVESBOVJCXVKIK-FQEVSTJZSA-N	0	3	373.460	4.247	50	30		FIEAHN
Cn1c(Cl)c(Cl)cc1C(=O)C(C#N)c1ccc(C(F)(F)F)cn1	ZINC000040089624	208225356	/nfs/dbraw/zinc/22/53/56/208225356.db2.gz	HAODNMOUVJCQJM-MRVPVSSYSA-N	0	3	362.138	4.236	50	30		FIEAHN
CN(C)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)cc1	ZINC000019773129	263376702	/nfs/dbraw/zinc/37/67/02/263376702.db2.gz	JBBMINGKHNNKAT-XIEYBQDHSA-N	0	3	372.516	4.058	50	30		FIEAHN
C=CC[C@@]1(CO)CCCN(Cc2ccccc2OCc2ccccc2)C1	ZINC000091848923	571063488	/nfs/dbraw/zinc/06/34/88/571063488.db2.gz	KAABAIGBYXJGCS-HSZRJFAPSA-N	0	3	351.490	4.416	50	30		FIEAHN
C[C@@H](NCc1cn(CCC#N)nc1-c1cccc(Cl)c1)c1cccnc1	ZINC000012544017	571177877	/nfs/dbraw/zinc/17/78/77/571177877.db2.gz	UADWEEBBKWBYIP-OAHLLOKOSA-N	0	3	365.868	4.363	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccccc4OC)[C@H]3C[C@H]12	ZINC000012659774	220016623	/nfs/dbraw/zinc/01/66/23/220016623.db2.gz	REYKQEWDDZDTTM-OJKUXAQWSA-N	0	3	369.505	4.099	50	30	biogenic	FIEAHN
N#Cc1cccc(-c2[nH]nc3c2CN(Cc2cc4ccccc4o2)CC3)c1	ZINC000019642260	211243779	/nfs/dbraw/zinc/24/37/79/211243779.db2.gz	FFQUOLZMQMHHJD-UHFFFAOYSA-N	0	3	354.413	4.253	50	30		FIEAHN
C=CCC1(CC=C)CCCCN1Cc1nc(-c2ccc3c(c2)OCO3)no1	ZINC000012592949	518691058	/nfs/dbraw/zinc/69/10/58/518691058.db2.gz	FBGHXQBNFIJKRF-UHFFFAOYSA-N	0	3	367.449	4.342	50	30		FIEAHN
C=CCc1ccccc1OCCCN1CCN(Cc2ccccc2)CC1	ZINC000020482287	519143678	/nfs/dbraw/zinc/14/36/78/519143678.db2.gz	QAFYKDLFGHLJCW-UHFFFAOYSA-N	0	3	350.506	4.002	50	30		FIEAHN
CN(C)[C@@H](CNc1oc(-c2ccccc2F)nc1C#N)c1cccs1	ZINC000027794221	571321422	/nfs/dbraw/zinc/32/14/22/571321422.db2.gz	PBLHDCMXFXLQCR-HNNXBMFYSA-N	0	3	356.426	4.129	50	30		FIEAHN
N#Cc1cccc(CNCc2cn(-c3ccccc3)nc2-c2ccncc2)c1	ZINC000057979181	571346545	/nfs/dbraw/zinc/34/65/45/571346545.db2.gz	VHXZTUZIHSISTD-UHFFFAOYSA-N	0	3	365.440	4.096	50	30		FIEAHN
N#Cc1c(SCCN2CCCC2)nc2c(c1C(F)(F)F)CCCC2	ZINC000000663898	210259482	/nfs/dbraw/zinc/25/94/82/210259482.db2.gz	AOEWDRFGNZWKSP-UHFFFAOYSA-N	0	3	355.429	4.039	50	30		FIEAHN
C=CCOc1ccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1	ZINC000012343895	210140398	/nfs/dbraw/zinc/14/03/98/210140398.db2.gz	GJBJQTJTQXDYTD-UHFFFAOYSA-N	0	3	368.452	4.241	50	30		FIEAHN
COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CCCCC#N)CC2	ZINC000058338799	221114540	/nfs/dbraw/zinc/11/45/40/221114540.db2.gz	MSJRFAASCSAWJJ-FQEVSTJZSA-N	0	3	356.491	4.407	50	30		FIEAHN
C=CCN1CCN(C2CCN(c3cccc(-c4ccccc4)c3)CC2)CC1	ZINC000023582167	132374040	/nfs/dbraw/zinc/37/40/40/132374040.db2.gz	MCRQKEHDGXTNRF-UHFFFAOYSA-N	0	3	361.533	4.126	50	30		FIEAHN
COc1ccc(C(=O)/C=C/c2cn(CN(C)C)c3ccccc23)cc1OC	ZINC000020503975	523540860	/nfs/dbraw/zinc/54/08/60/523540860.db2.gz	YEZJQWDZQCOPCU-PKNBQFBNSA-N	0	3	364.445	4.074	50	30		FIEAHN
Cc1ccc(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)o1	ZINC000006510843	571206323	/nfs/dbraw/zinc/20/63/23/571206323.db2.gz	RZGPXJPZEZEREC-UHFFFAOYSA-N	0	3	371.506	4.251	50	30		FIEAHN
CC(C)(C#N)c1ccc(-c2ccc3c(c2)OC[C@@H](N2CCCC2)[C@@H]3O)cc1	ZINC000426414602	571221996	/nfs/dbraw/zinc/22/19/96/571221996.db2.gz	KMCGUSDVJBYTME-IFMALSPDSA-N	0	3	362.473	4.045	50	30		FIEAHN
Cc1cccc(C)c1NC(=S)NN=C1CCN(Cc2ccccc2)CC1	ZINC000057375733	571343011	/nfs/dbraw/zinc/34/30/11/571343011.db2.gz	BXBYQWDMPHZRMV-UHFFFAOYSA-N	0	3	366.534	4.242	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccccc4OC)[C@H]3C[C@@H]12	ZINC000004028464	571354225	/nfs/dbraw/zinc/35/42/25/571354225.db2.gz	REYKQEWDDZDTTM-CPHWIANGSA-N	0	3	369.505	4.099	50	30	biogenic	FIEAHN
CC[C@H](C)N(CC#Cc1ccccc1)Cc1cc2ccc(F)cc2[nH]c1=O	ZINC000055061224	210069083	/nfs/dbraw/zinc/06/90/83/210069083.db2.gz	DPOSONREJBDFPL-KRWDZBQOSA-N	0	3	362.448	4.319	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccc(F)cc4)[C@H]3C[C@H]12	ZINC000012660026	220016820	/nfs/dbraw/zinc/01/68/20/220016820.db2.gz	LRVWHXPTQLKMLD-AIYVTKCESA-N	0	3	357.469	4.230	50	30	biogenic	FIEAHN
C=CCOC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1cc(C)ccc1C	ZINC000036103984	518987711	/nfs/dbraw/zinc/98/77/11/518987711.db2.gz	DDQLMADNNFJOLS-QFIPXVFZSA-N	0	3	357.469	4.008	50	30		FIEAHN
Cc1cc(C(=O)C(C#N)c2cc(C)nc(C)n2)c(C)n1-c1cccc(F)c1	ZINC000049406731	570962545	/nfs/dbraw/zinc/96/25/45/570962545.db2.gz	MQNPMPKAXIMCPD-LJQANCHMSA-N	0	3	362.408	4.130	50	30		FIEAHN
CCn1cc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)cc1C#N	ZINC000072409583	571319133	/nfs/dbraw/zinc/31/91/33/571319133.db2.gz	AQVHJCIBTHUSEK-RJGXRXQPSA-N	0	3	363.505	4.032	50	30		FIEAHN
N#Cc1ccccc1-c1ccc(CN2CCC(CCn3cccn3)CC2)o1	ZINC000077286214	571320951	/nfs/dbraw/zinc/32/09/51/571320951.db2.gz	OZEUBJZGVRUWGK-UHFFFAOYSA-N	0	3	360.461	4.317	50	30		FIEAHN
COc1ccc(OC)c(CC(C#N)C(=O)Nc2cccc3ccccc32)c1	ZINC000057523278	571344188	/nfs/dbraw/zinc/34/41/88/571344188.db2.gz	RYGUWZMMBCHURP-KRWDZBQOSA-N	0	3	360.413	4.178	50	30		FIEAHN
C=CCC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cc(C)ccc1C	ZINC000036103931	210169636	/nfs/dbraw/zinc/16/96/36/210169636.db2.gz	YARGQHCCNDDVCC-OAQYLSRUSA-N	0	3	367.489	4.361	50	30		FIEAHN
CN(C)[C@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(F)cc1	ZINC000334162279	210163552	/nfs/dbraw/zinc/16/35/52/210163552.db2.gz	LRFIIAUFLHYUSI-GOSISDBHSA-N	0	3	368.387	4.206	50	30		FIEAHN
CC1(C)Cc2c(C#N)c(NC(=O)c3cccc(F)c3)sc2C(C)(C)N1	ZINC000004275305	219560947	/nfs/dbraw/zinc/56/09/47/219560947.db2.gz	POWKAISUXYOWJG-UHFFFAOYSA-N	0	3	357.454	4.171	50	30		FIEAHN
Cc1cccc(C(=O)C(C#N)C(=O)Nc2cccc3ccccc32)c1[N+](=O)[O-]	ZINC000103504623	222338155	/nfs/dbraw/zinc/33/81/55/222338155.db2.gz	XGHNSZKKJOHMDE-QGZVFWFLSA-N	0	3	373.368	4.018	50	30		FIEAHN
Cn1c2ccccc2nc1C(C#N)C(=O)C=Cc1cccc(C(F)(F)F)c1	ZINC000033562638	263396602	/nfs/dbraw/zinc/39/66/02/263396602.db2.gz	QPNBWJGTQQRSQE-FJVVXJACSA-N	0	3	369.346	4.482	50	30		FIEAHN
CC1(C)CC(=O)C2=C(C1)NC([S-])=C(C#N)[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000004844154	570543082	/nfs/dbraw/zinc/54/30/82/570543082.db2.gz	VGWAAZWZWIXQIV-SWLSCSKDSA-N	0	3	355.419	4.232	50	30		FIEAHN
CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000004844154	570543084	/nfs/dbraw/zinc/54/30/84/570543084.db2.gz	VGWAAZWZWIXQIV-SWLSCSKDSA-N	0	3	355.419	4.232	50	30		FIEAHN
C=CCN1C[C@H](C(=O)Nc2ccc(OC)cc2)CC[C@@H]1c1ccccc1	ZINC000037545932	571287724	/nfs/dbraw/zinc/28/77/24/571287724.db2.gz	VDNPYHSIJHSIRO-WIYYLYMNSA-N	0	3	350.462	4.273	50	30		FIEAHN
N#Cc1nc(-c2ccco2)oc1NC[C@H](c1ccccc1)N1CCCCC1	ZINC000028251167	571338861	/nfs/dbraw/zinc/33/88/61/571338861.db2.gz	CSQRBGSSJGOOAW-GOSISDBHSA-N	0	3	362.433	4.445	50	30		FIEAHN
C=CC[N-]C(=S)C(C(=O)c1ccc([C@H](C)CC)cc1)[n+]1ccccc1	ZINC000006168273	210108281	/nfs/dbraw/zinc/10/82/81/210108281.db2.gz	XLWOXJAAEIRMPP-MRXNPFEDSA-O	0	3	353.511	4.474	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5ccccc5C4)[C@H]3C[C@H]12	ZINC000012884666	220038542	/nfs/dbraw/zinc/03/85/42/220038542.db2.gz	NGDNTENCUITPCQ-AQKHVRLOSA-N	0	3	365.517	4.359	50	30	biogenic	FIEAHN
Cc1cccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)c1	ZINC000000784683	210271446	/nfs/dbraw/zinc/27/14/46/210271446.db2.gz	LATKHACFNHRIMY-UHFFFAOYSA-N	0	3	353.491	4.340	50	30		FIEAHN
C=CCOC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(C)cc1C	ZINC000036099015	518989062	/nfs/dbraw/zinc/98/90/62/518989062.db2.gz	MYHQKTCRIKRDMX-QFIPXVFZSA-N	0	3	357.469	4.008	50	30		FIEAHN
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)C1CC1)c1ccnc2ccccc21	ZINC000000732510	571166368	/nfs/dbraw/zinc/16/63/68/571166368.db2.gz	LZEIKPVKWHAHNK-HIAJTZQDSA-N	0	3	362.473	4.126	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccc(F)cc4)[C@H]3C[C@H]12	ZINC000004028688	571354218	/nfs/dbraw/zinc/35/42/18/571354218.db2.gz	LRVWHXPTQLKMLD-CDVBAKLBSA-N	0	3	357.469	4.230	50	30	biogenic	FIEAHN
Cc1cc(C(=O)C(C#N)c2cc(C)nc(C)n2)c(C)n1-c1cccc(F)c1	ZINC000049406734	570962484	/nfs/dbraw/zinc/96/24/84/570962484.db2.gz	MQNPMPKAXIMCPD-IBGZPJMESA-N	0	3	362.408	4.130	50	30		FIEAHN
C=CCN1C[C@H](C(=O)Nc2ccc(OC)cc2)CC[C@H]1c1ccccc1	ZINC000037545934	571287754	/nfs/dbraw/zinc/28/77/54/571287754.db2.gz	VDNPYHSIJHSIRO-NQIIRXRSSA-N	0	3	350.462	4.273	50	30		FIEAHN
Cc1ccc(-c2csc(C(C#N)C(=O)Nc3cccnc3Cl)n2)cc1	ZINC000079101527	571326953	/nfs/dbraw/zinc/32/69/53/571326953.db2.gz	FRMWPGCYADWBPL-CYBMUJFWSA-N	0	3	368.849	4.413	50	30		FIEAHN
C#CCOc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1	ZINC000020218664	132373870	/nfs/dbraw/zinc/37/38/70/132373870.db2.gz	PCSFRMQMQZECIT-UHFFFAOYSA-N	0	3	356.469	4.174	50	30		FIEAHN
Cc1cccc(C(=O)C(C#N)C(=O)Nc2cccc3ccccc32)c1[N+](=O)[O-]	ZINC000103504625	222338423	/nfs/dbraw/zinc/33/84/23/222338423.db2.gz	XGHNSZKKJOHMDE-KRWDZBQOSA-N	0	3	373.368	4.018	50	30		FIEAHN
c1ccc(CN2CCC(=NN=C3CCN(Cc4ccccc4)CC3)CC2)cc1	ZINC000210797597	570450320	/nfs/dbraw/zinc/45/03/20/570450320.db2.gz	IJHXNNSUUUOGAK-UHFFFAOYSA-N	0	3	374.532	4.375	50	30		FIEAHN
CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(F)cc3)sc2C(C)(C)N1	ZINC000003222655	571345615	/nfs/dbraw/zinc/34/56/15/571345615.db2.gz	CBNVLDSEKBTHGE-UHFFFAOYSA-N	0	3	357.454	4.171	50	30		FIEAHN
CC1(C)SC(=S)N(c2ccccc2)C1=[N+]([O-])Cc1ccccc1F	ZINC000002265942	210386628	/nfs/dbraw/zinc/38/66/28/210386628.db2.gz	URDJBBAEQFCDGT-SDLDRHLBSA-N	0	3	360.479	4.398	50	30		FIEAHN
COc1ccccc1C(=O)Nc1sc2c(c1C#N)CC(C)(C)NC2(C)C	ZINC000000894737	210287201	/nfs/dbraw/zinc/28/72/01/210287201.db2.gz	CLQCZECFRXQNDT-UHFFFAOYSA-N	0	3	369.490	4.040	50	30		FIEAHN
C=CCOC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(C)cc1C	ZINC000036099016	518993087	/nfs/dbraw/zinc/99/30/87/518993087.db2.gz	MYHQKTCRIKRDMX-JOCHJYFZSA-N	0	3	357.469	4.008	50	30		FIEAHN
CC1(C)CN(CCC(=O)Nc2ccc(C#N)c(Cl)c2)[C@@H]1[C@@H]1CCCO1	ZINC000329823179	570625728	/nfs/dbraw/zinc/62/57/28/570625728.db2.gz	HOJPIICYBNDBEJ-FUHWJXTLSA-N	0	3	361.873	4.079	50	30		FIEAHN
Cn1c(Cl)c(Cl)cc1C(=O)C(C#N)c1ccc(C(F)(F)F)cn1	ZINC000040089623	571074779	/nfs/dbraw/zinc/07/47/79/571074779.db2.gz	HAODNMOUVJCQJM-QMMMGPOBSA-N	0	3	362.138	4.236	50	30		FIEAHN
N#Cc1cc(F)cc(C(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)c1	ZINC000670446952	571351000	/nfs/dbraw/zinc/35/10/00/571351000.db2.gz	POKQWQJFVDTKSH-NRFANRHFSA-N	0	3	365.452	4.044	50	30		FIEAHN
N#Cc1cc(F)cc(C(=O)NC[C@H](c2ccccc2)N2CCCCCC2)c1	ZINC000670446953	571351010	/nfs/dbraw/zinc/35/10/10/571351010.db2.gz	POKQWQJFVDTKSH-OAQYLSRUSA-N	0	3	365.452	4.044	50	30		FIEAHN
CC1(C)CC(=O)C2=C(C1)NC([S-])=C(C#N)[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000004844156	570543018	/nfs/dbraw/zinc/54/30/18/570543018.db2.gz	VGWAAZWZWIXQIV-IUODEOHRSA-N	0	3	355.419	4.232	50	30		FIEAHN
CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000004844156	570543021	/nfs/dbraw/zinc/54/30/21/570543021.db2.gz	VGWAAZWZWIXQIV-IUODEOHRSA-N	0	3	355.419	4.232	50	30		FIEAHN
CCn1cc(CN2CCC[C@@H](c3nc4ccccc4s3)C2)cc1C#N	ZINC000584886029	571202286	/nfs/dbraw/zinc/20/22/86/571202286.db2.gz	JKMBAHDBRCPQBA-MRXNPFEDSA-N	0	3	350.491	4.369	50	30		FIEAHN
C=CCN1C[C@@H](C(=O)Nc2ccc(OC)cc2)CC[C@H]1c1ccccc1	ZINC000037545935	571287773	/nfs/dbraw/zinc/28/77/73/571287773.db2.gz	VDNPYHSIJHSIRO-RXVVDRJESA-N	0	3	350.462	4.273	50	30		FIEAHN
CN(C)Cc1ccc([C@H]2CCCCN2C(=O)c2cc(F)cc(C#N)c2)cc1	ZINC000077408294	571320985	/nfs/dbraw/zinc/32/09/85/571320985.db2.gz	OAXBZXXFXTYRHA-OAQYLSRUSA-N	0	3	365.452	4.126	50	30		FIEAHN
Cc1ccc([C@H](CNC(=O)Nc2scc(Cl)c2C#N)N(C)C)cc1	ZINC000095450300	571329796	/nfs/dbraw/zinc/32/97/96/571329796.db2.gz	WQIULALQTKIBAZ-HNNXBMFYSA-N	0	3	362.886	4.006	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccc(F)cc4)[C@H]3C[C@@H]12	ZINC000004028687	571354213	/nfs/dbraw/zinc/35/42/13/571354213.db2.gz	LRVWHXPTQLKMLD-OUUKCGNVSA-N	0	3	357.469	4.230	50	30	biogenic	FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccccc4OC)[C@H]3C[C@H]12	ZINC000004028465	571354234	/nfs/dbraw/zinc/35/42/34/571354234.db2.gz	REYKQEWDDZDTTM-WMFFNKJVSA-N	0	3	369.505	4.099	50	30	biogenic	FIEAHN
COc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1	ZINC000000752958	219318268	/nfs/dbraw/zinc/31/82/68/219318268.db2.gz	VGAOUUDRPGBIPF-UHFFFAOYSA-N	0	3	369.490	4.040	50	30		FIEAHN
C=CCc1cc(OC)cc(CN2CCC(C(=O)c3ccccc3)CC2)c1O	ZINC000014230827	220118250	/nfs/dbraw/zinc/11/82/50/220118250.db2.gz	ZGDABCFLUQGLTQ-UHFFFAOYSA-N	0	3	365.473	4.224	50	30		FIEAHN
CSc1nc(NCCN(C)C)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1	ZINC000019820333	220299303	/nfs/dbraw/zinc/29/93/03/220299303.db2.gz	QVCBHYUSXHPAIT-UHFFFAOYSA-N	0	3	369.538	4.008	50	30		FIEAHN
N#Cc1cccc(CNC2(c3cccc(Br)c3)CCOCC2)c1	ZINC000055055595	221057406	/nfs/dbraw/zinc/05/74/06/221057406.db2.gz	YVSFKIWLYGHUSC-UHFFFAOYSA-N	0	3	371.278	4.116	50	30		FIEAHN
CC(C)/N=C(\c1cccs1)N(Cc1ccccc1)C1CCN(C)CC1	ZINC000057991393	221096294	/nfs/dbraw/zinc/09/62/94/221096294.db2.gz	WPTINNJWKGVMQE-QURGRASLSA-N	0	3	355.551	4.500	50	30		FIEAHN
C=CCC[C@@H](O)CN(Cc1ccc(C)cc1)Cc1ccc2c(c1)OCO2	ZINC000036101929	518719516	/nfs/dbraw/zinc/71/95/16/518719516.db2.gz	PQQBLUBOMMQYSY-HXUWFJFHSA-N	0	3	353.462	4.053	50	30		FIEAHN
C=CCNC(=O)[C@@H]1CC[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C1	ZINC000034669687	518918937	/nfs/dbraw/zinc/91/89/37/518918937.db2.gz	DCOHHRQTUBHIPK-CTNGQTDRSA-N	0	3	352.453	4.081	50	30		FIEAHN
C=CCNC(=O)[C@H]1C[C@@H](c2cccc(C)c2)CN(Cc2ccccc2F)C1	ZINC000034711414	518929670	/nfs/dbraw/zinc/92/96/70/518929670.db2.gz	HCIHRRHFRRIKPK-RTWAWAEBSA-N	0	3	366.480	4.042	50	30		FIEAHN
C=CCc1ccccc1OCCCCN1CCN(Cc2ccccc2)CC1	ZINC000020500196	519143711	/nfs/dbraw/zinc/14/37/11/519143711.db2.gz	QTBZZZKZFIOPCH-UHFFFAOYSA-N	0	3	364.533	4.392	50	30		FIEAHN
O[C@H](COc1ccc(/N=C/c2ccc(Cl)cc2)cc1)CN1CCCCC1	ZINC000004299609	526287849	/nfs/dbraw/zinc/28/78/49/526287849.db2.gz	ABDQJFOHNCZUEJ-BTVXTAIASA-N	0	3	372.896	4.316	50	30		FIEAHN
C=CCC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cc(C)ccc1C	ZINC000036103933	571242240	/nfs/dbraw/zinc/24/22/40/571242240.db2.gz	YARGQHCCNDDVCC-NRFANRHFSA-N	0	3	367.489	4.361	50	30		FIEAHN
C=CCOc1ccc(CN(C)C[C@H](O)COc2ccccc2C(C)C)cc1	ZINC000006790356	571246651	/nfs/dbraw/zinc/24/66/51/571246651.db2.gz	MCPXDPXWLHKVHP-FQEVSTJZSA-N	0	3	369.505	4.247	50	30		FIEAHN
C=CCNCc1cn(-c2ccc(OC)cc2)nc1-c1ccccc1Cl	ZINC000012712037	220020417	/nfs/dbraw/zinc/02/04/17/220020417.db2.gz	FOKSSNGTPHMGMR-UHFFFAOYSA-N	0	3	353.853	4.477	50	30		FIEAHN
C=CCOc1c(Cl)cc(CN[C@@H](C)Cc2cnccn2)cc1Cl	ZINC000055073262	221058776	/nfs/dbraw/zinc/05/87/76/221058776.db2.gz	RYCJTKXKYUQHPJ-LBPRGKRZSA-N	0	3	352.265	4.069	50	30		FIEAHN
C(#CCN1CCCCC1)COCCOC(c1ccccc1)c1ccccc1	ZINC000002312459	518370067	/nfs/dbraw/zinc/37/00/67/518370067.db2.gz	OAZGSDJXTBATBS-UHFFFAOYSA-N	0	3	363.501	4.299	50	30		FIEAHN
C=CCN(Cc1ccc(Cl)s1)C(=O)NC[C@@H](C)N1CCC[C@@H](C)C1	ZINC000229810594	518779966	/nfs/dbraw/zinc/77/99/66/518779966.db2.gz	RUMSCAMATHWSDW-HUUCEWRRSA-N	0	3	369.962	4.220	50	30		FIEAHN
C=CCOc1ccccc1CN(CC)Cc1cc2ccc(F)cc2[nH]c1=O	ZINC000067921727	519067608	/nfs/dbraw/zinc/06/76/08/519067608.db2.gz	BJFUZDCAQUYMGV-UHFFFAOYSA-N	0	3	366.436	4.254	50	30		FIEAHN
COc1cc(C(=O)C(C#N)c2nc3ccccc3s2)cc(Cl)c1OC	ZINC000046706652	522174464	/nfs/dbraw/zinc/17/44/64/522174464.db2.gz	YQOXBPGBRGIELF-NSHDSACASA-N	0	3	372.833	4.457	50	30		FIEAHN
CCC(CC)C(=O)N1CCC2(CCN(Cc3ccccc3C#N)CC2)CC1	ZINC000072135535	570525987	/nfs/dbraw/zinc/52/59/87/570525987.db2.gz	YNOMGJCKOQZTRU-UHFFFAOYSA-N	0	3	367.537	4.199	50	30		FIEAHN
CC(C)(CCc1ccccc1)NCC(=O)Nc1ccc(C#N)c(Cl)c1	ZINC000072311973	571079532	/nfs/dbraw/zinc/07/95/32/571079532.db2.gz	AXKQAMRPDFATEB-UHFFFAOYSA-N	0	3	355.869	4.151	50	30		FIEAHN
Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3cccs3)N(C)C)o2)cc1	ZINC000027793012	571321344	/nfs/dbraw/zinc/32/13/44/571321344.db2.gz	ORAVEMILNGPBBU-INIZCTEOSA-N	0	3	352.463	4.298	50	30		FIEAHN
N#Cc1ccc(CN2CCC[C@@H](c3nccn3Cc3ccccc3)C2)cc1	ZINC000082099331	571322709	/nfs/dbraw/zinc/32/27/09/571322709.db2.gz	MPUPHSVCJNFWHL-JOCHJYFZSA-N	0	3	356.473	4.183	50	30		FIEAHN
N#Cc1c(N)nc(-c2ccco2)cc1-c1cc(CN2CCCC2)cs1	ZINC000067867856	221296439	/nfs/dbraw/zinc/29/64/39/221296439.db2.gz	UUQHHSRKVYAWDD-UHFFFAOYSA-N	0	3	350.447	4.120	50	30		FIEAHN
N#Cc1c(N)nc(-c2cc(CN3CCCC3)cs2)cc1-c1ccoc1	ZINC000071757009	221365516	/nfs/dbraw/zinc/36/55/16/221365516.db2.gz	YDBDLHZLHYLONR-UHFFFAOYSA-N	0	3	350.447	4.120	50	30		FIEAHN
C=CCc1cc(OC)ccc1OCCN1CCCC[C@H]1c1cccnc1	ZINC000008737976	519132586	/nfs/dbraw/zinc/13/25/86/519132586.db2.gz	CPDRDUXZXMJPET-NRFANRHFSA-N	0	3	352.478	4.425	50	30	biogenic	FIEAHN
CC(C)COC(=O)N1CCC2(CCN(Cc3cccc(C#N)c3)CC2)CC1	ZINC000072163230	570526494	/nfs/dbraw/zinc/52/64/94/570526494.db2.gz	HOUDNUVUXQHCHQ-UHFFFAOYSA-N	0	3	369.509	4.029	50	30		FIEAHN
CC(C)c1nc(C#N)c(NC[C@@H](c2ccc(C(F)(F)F)cc2)N(C)C)o1	ZINC000032594192	570750605	/nfs/dbraw/zinc/75/06/05/570750605.db2.gz	FNMULIWORIMRJH-HNNXBMFYSA-N	0	3	366.387	4.403	50	30		FIEAHN
C=CCOc1ccc(CN(C)C[C@@H](O)COc2ccccc2C(C)C)cc1	ZINC000006790355	571246665	/nfs/dbraw/zinc/24/66/65/571246665.db2.gz	MCPXDPXWLHKVHP-HXUWFJFHSA-N	0	3	369.505	4.247	50	30		FIEAHN
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)C1CC1)c1ccnc2ccccc21	ZINC000003999660	571276559	/nfs/dbraw/zinc/27/65/59/571276559.db2.gz	LZEIKPVKWHAHNK-PMBVPFKGSA-N	0	3	362.473	4.126	50	30		FIEAHN
Cc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c(C)c1	ZINC000008801757	219870086	/nfs/dbraw/zinc/87/00/86/219870086.db2.gz	VPKSGECTUGTAMI-UHFFFAOYSA-N	0	3	353.535	4.475	50	30		FIEAHN
COc1cc2c(cc1OC)[C@H](c1cccs1)N(CCCCC#N)CC2	ZINC000058338796	221115087	/nfs/dbraw/zinc/11/50/87/221115087.db2.gz	MSJRFAASCSAWJJ-HXUWFJFHSA-N	0	3	356.491	4.407	50	30		FIEAHN
C=CCOC[C@H](O)CN(Cc1ccc(F)cc1)Cc1cc(C)ccc1C	ZINC000036103986	571242173	/nfs/dbraw/zinc/24/21/73/571242173.db2.gz	DDQLMADNNFJOLS-JOCHJYFZSA-N	0	3	357.469	4.008	50	30		FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccc(OC)cc4)[C@H]3C[C@@H]12	ZINC000004041531	571354466	/nfs/dbraw/zinc/35/44/66/571354466.db2.gz	ITHDPGAXOGNXMB-ZFVIQDPVSA-N	0	3	369.505	4.099	50	30	biogenic	FIEAHN
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccc(OC)cc4)[C@H]3C[C@@H]12	ZINC000012661437	220017353	/nfs/dbraw/zinc/01/73/53/220017353.db2.gz	ITHDPGAXOGNXMB-DLBZZEGUSA-N	0	3	369.505	4.099	50	30	biogenic	FIEAHN
C=CCn1cc(CN2CC[C@@H](c3ccnc(-c4cccc(O)c4)c3)C2)c(C)n1	ZINC000065531910	221231651	/nfs/dbraw/zinc/23/16/51/221231651.db2.gz	REWLLDSEINSLBG-HXUWFJFHSA-N	0	3	374.488	4.135	50	30		FIEAHN
CC(C)(O)CCc1ccc(CN2CCC(C#N)(c3ccccc3)CC2)cc1	ZINC000072409587	221501046	/nfs/dbraw/zinc/50/10/46/221501046.db2.gz	XVDNBENYJOOVDO-UHFFFAOYSA-N	0	3	362.517	4.447	50	30		FIEAHN
C=CCNC(=O)[C@@H]1CC[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C1	ZINC000034669684	518919677	/nfs/dbraw/zinc/91/96/77/518919677.db2.gz	DCOHHRQTUBHIPK-TZIWHRDSSA-N	0	3	352.453	4.081	50	30		FIEAHN
CC1(C)CN(CCC(=O)Nc2ccc(C#N)c(Cl)c2)[C@H]1[C@@H]1CCCO1	ZINC000329823183	570625654	/nfs/dbraw/zinc/62/56/54/570625654.db2.gz	HOJPIICYBNDBEJ-WMZOPIPTSA-N	0	3	361.873	4.079	50	30		FIEAHN
N#Cc1ccc(CN2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1	ZINC000022830166	570950497	/nfs/dbraw/zinc/95/04/97/570950497.db2.gz	KCULCIXQHUUUNX-UHFFFAOYSA-N	0	3	373.422	4.285	50	30		FIEAHN
CCn1cc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cc1C#N	ZINC000584886028	571202137	/nfs/dbraw/zinc/20/21/37/571202137.db2.gz	JKMBAHDBRCPQBA-INIZCTEOSA-N	0	3	350.491	4.369	50	30		FIEAHN
CCN1CCN(c2ccc(/N=C/c3c(C)n(C)c4ccccc34)cc2)CC1	ZINC000004739525	571072685	/nfs/dbraw/zinc/07/26/85/571072685.db2.gz	JNZZBWCALNDTCF-JJIBRWJFSA-N	0	3	360.505	4.379	50	30		FIEAHN
C=CCC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C	ZINC000036104639	571242202	/nfs/dbraw/zinc/24/22/02/571242202.db2.gz	VZMJNVLLZKAQFH-HXUWFJFHSA-N	0	3	353.462	4.053	50	30		FIEAHN
CN(C)[C@H](CNc1oc(-c2cccc(F)c2)nc1C#N)c1cccs1	ZINC000096346097	222116832	/nfs/dbraw/zinc/11/68/32/222116832.db2.gz	DSSPGNXYADPSLC-OAHLLOKOSA-N	0	3	356.426	4.129	50	30		FIEAHN
C=CCN(C[C@@H](O)c1cccc([N+](=O)[O-])c1)[C@@H](C)CCc1ccccc1	ZINC000005610587	263342160	/nfs/dbraw/zinc/34/21/60/263342160.db2.gz	UNMNQJGQYLXPDS-LAUBAEHRSA-N	0	3	354.450	4.138	50	30		FIEAHN
C=CCNC(=O)[C@@H]1C[C@H](c2cccc(C)c2)CN(Cc2ccccc2F)C1	ZINC000034711417	518921776	/nfs/dbraw/zinc/92/17/76/518921776.db2.gz	HCIHRRHFRRIKPK-LEWJYISDSA-N	0	3	366.480	4.042	50	30		FIEAHN
N#CC1(c2ccccc2)CCN(Cc2cc(CN3CCCC3)cs2)CC1	ZINC000215365419	526439390	/nfs/dbraw/zinc/43/93/90/526439390.db2.gz	YXJUWJZTHYWIHQ-UHFFFAOYSA-N	0	3	365.546	4.401	50	30		FIEAHN
N#CCCn1cc(CNC[C@@H](c2ccco2)N2CCCC2)c2ccccc21	ZINC000022926524	526468029	/nfs/dbraw/zinc/46/80/29/526468029.db2.gz	JHTFFGWQPYNBNE-NRFANRHFSA-N	0	3	362.477	4.075	50	30		FIEAHN