smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(C(=N[N+]#N)NO)c1	685939443	537812324	/nfs/dbraw/zinc/81/23/24/537812324.db2.gz	OTLBZOYNEVCRCV-FLIBITNWSA-N	1	0	192.178	2.141	50	30		AEEARO
COc1ccccc1C(=N[N+]#N)NO	685939440	537812516	/nfs/dbraw/zinc/81/25/16/537812516.db2.gz	KOSUKRHFMQDQLG-FLIBITNWSA-N	1	0	192.178	2.141	50	30		AEEARO
N#[N+]N=C(NO)c1ccc(F)cc1	685939445	537812523	/nfs/dbraw/zinc/81/25/23/537812523.db2.gz	RLLZEJHBMZEXRV-YRNVUSSQSA-N	1	0	180.142	2.272	50	30		AEEARO
Cc1cccc(C(=N[N+]#N)NO)c1	685939437	537812574	/nfs/dbraw/zinc/81/25/74/537812574.db2.gz	DLBUNGWDZVDJRM-FLIBITNWSA-N	1	0	176.179	2.441	50	30		AEEARO
N#[N+]N=C(NO)c1ccccc1F	685939435	537813206	/nfs/dbraw/zinc/81/32/06/537813206.db2.gz	AZBNQFSONUCCNA-YRNVUSSQSA-N	1	0	180.142	2.272	50	30		AEEARO
N#[N+]N=C(NO)c1cccc(F)c1	685939442	537813699	/nfs/dbraw/zinc/81/36/99/537813699.db2.gz	NUOYNZPULXHDFZ-YRNVUSSQSA-N	1	0	180.142	2.272	50	30		AEEARO
Cc1ccc(C(=N[N+]#N)NO)cc1	38865428	537829353	/nfs/dbraw/zinc/82/93/53/537829353.db2.gz	JEKDFUVMGOISJB-FLIBITNWSA-N	1	0	176.179	2.441	50	30		AEEARO
N#[N+]N=C(NO)c1ccccc1	218853403	538193762	/nfs/dbraw/zinc/19/37/62/538193762.db2.gz	YCMRJQCZSPZHHT-JXMROGBWSA-N	1	0	162.152	2.133	50	30		AEEARO
Cc1ccccc1C(=N[N+]#N)NO	307190463	566297266	/nfs/dbraw/zinc/29/72/66/566297266.db2.gz	XPYHMKDTCWWPKX-FLIBITNWSA-N	1	0	176.179	2.441	50	30		AEEARO
CCCC[NH+]=C(NC(C)C)NC(C)C	112979078	572189211	/nfs/dbraw/zinc/18/92/11/572189211.db2.gz	KUGOAVWLRXOHOR-UHFFFAOYSA-N	1	0	199.342	2.139	50	30		AEEARO
CCC(CC)[NH+]1CCC(C=O)CC1	87173802	572384375	/nfs/dbraw/zinc/38/43/75/572384375.db2.gz	FUDINSAPXPWWGJ-UHFFFAOYSA-N	1	0	183.295	2.086	50	30		AEEARO
C=CC[N@@H+](C)CC#Cc1ccccc1	196485470	572485417	/nfs/dbraw/zinc/48/54/17/572485417.db2.gz	CRNWWBHBLYPYJJ-UHFFFAOYSA-N	1	0	185.270	2.156	50	30		AEEARO
O=CC1CC[NH+](C2CCCCC2)CC1	54239094	572666541	/nfs/dbraw/zinc/66/65/41/572666541.db2.gz	SKNCZSLUMPPXOL-UHFFFAOYSA-N	1	0	195.306	2.230	50	30		AEEARO
COc1ccc(C(=N[N+]#N)NO)cc1	307081722	572684283	/nfs/dbraw/zinc/68/42/83/572684283.db2.gz	PMTTXNSNBAHOML-FLIBITNWSA-N	1	0	192.178	2.141	50	30		AEEARO
C=CCC1(O)CC(C)(C)[NH2+]C(C)(C)C1	4343003	136407403	/nfs/dbraw/zinc/40/74/03/136407403.db2.gz	MNDRQDWLHSOHFW-UHFFFAOYSA-N	1	0	197.322	2.234	50	30		AEEARO
Cc1cc(C)c(C[N+](C)=O)c(C)c1	390997	342936398	/nfs/dbraw/zinc/93/63/98/342936398.db2.gz	QUPJCNAAUMBYDK-GHXNOFRVSA-N	1	0	177.247	2.171	50	30		AEEARO
CCCCCCCC[NH3+]	1529275	342946605	/nfs/dbraw/zinc/94/66/05/342946605.db2.gz	IOQPZZOEVPZRBK-UHFFFAOYSA-N	1	0	129.247	2.306	50	30	in-vitro	AEEARO
N#CCCC[NH+]1CCCCCC1	1645023	342954247	/nfs/dbraw/zinc/95/42/47/342954247.db2.gz	OQPSAQBHEQYYMJ-UHFFFAOYSA-N	1	0	166.268	2.166	50	30	in-vitro	AEEARO
C[NH+](C)CC[C@@H](C#N)c1ccccc1	2005693	342966194	/nfs/dbraw/zinc/96/61/94/342966194.db2.gz	SKQMIWWQYUSWFP-LBPRGKRZSA-N	1	0	188.274	2.245	50	30		AEEARO
C[NH+](C)Cc1c[nH]c2ccc(C#N)cc12	2013427	342966549	/nfs/dbraw/zinc/96/65/49/342966549.db2.gz	JOPBIDDQPQFQHZ-UHFFFAOYSA-N	1	0	199.257	2.101	50	30	in-vitro	AEEARO
CN(C)/C=[NH+]/[C@@H]1C[C@H]1c1ccccc1	2017012	342966835	/nfs/dbraw/zinc/96/68/35/342966835.db2.gz	IUCJBKQMJIEQGY-PBZFIDODSA-N	1	0	188.274	2.132	50	30		AEEARO
CCC[NH2+]CC#Cc1ccccc1	7262288	343017395	/nfs/dbraw/zinc/01/73/95/343017395.db2.gz	YWJIRTMAFSRUID-UHFFFAOYSA-N	1	0	173.259	2.038	50	30	in-vitro	AEEARO
Cc1ccc(NC2=[NH+]CCC2)cc1	12409080	343030850	/nfs/dbraw/zinc/03/08/50/343030850.db2.gz	UOZLVCYDFBDVPF-UHFFFAOYSA-N	1	0	174.247	2.408	50	30		AEEARO
CC1CC[NH+](CCCC#N)CC1	19510911	343057258	/nfs/dbraw/zinc/05/72/58/343057258.db2.gz	AXZVDCFTHUVNKN-UHFFFAOYSA-N	1	0	166.268	2.022	50	30		AEEARO
N#CCCC[NH2+]Cc1ccccc1	20038322	343066213	/nfs/dbraw/zinc/06/62/13/343066213.db2.gz	NZJWITSLFKTATC-UHFFFAOYSA-N	1	0	174.247	2.080	50	30	in-vitro	AEEARO
CCCC[NH2+]Cc1ccc(C#N)cc1	19907021	343064113	/nfs/dbraw/zinc/06/41/13/343064113.db2.gz	KCPOAWQFISFSFZ-UHFFFAOYSA-N	1	0	188.274	2.448	50	30		AEEARO
C[NH+](C)/C=C/C1=CC(=O)CC(C)(C)C1	52508076	343306252	/nfs/dbraw/zinc/30/62/52/343306252.db2.gz	CAVLQMAASSCIQS-AATRIKPKSA-N	1	0	193.290	2.377	50	30		AEEARO
Cc1ccccc1C/[NH+]=C/N(C)C	96027245	343692980	/nfs/dbraw/zinc/69/29/80/343692980.db2.gz	JXTDONXVONRMSY-FMIVXFBMSA-N	1	0	176.263	2.085	50	30		AEEARO
C#CC(C)(C)[N@H+](C)C(C)(C)C	31517377	166012629	/nfs/dbraw/zinc/01/26/29/166012629.db2.gz	PAVORIOUUILGMQ-UHFFFAOYSA-N	1	0	153.269	2.129	50	30	in-man	AEEARO
C#CC(C)(C)[NH2+]C(C)(C)CC	2389308	166012735	/nfs/dbraw/zinc/01/27/35/166012735.db2.gz	QZIVTSHQTWUMNU-UHFFFAOYSA-N	1	0	153.269	2.176	50	30	in-vitro	AEEARO
C#CC1CC[NH+](C2CCCC2)CC1	68755161	166013779	/nfs/dbraw/zinc/01/37/79/166013779.db2.gz	LLVSYSJUYXAXHI-UHFFFAOYSA-N	1	0	177.291	2.274	50	30		AEEARO
C#CC[N@@H+](C)[C@@H]1CCc2ccccc21	53275068	166017479	/nfs/dbraw/zinc/01/74/79/166017479.db2.gz	CSVGVHNFFZWQJU-CYBMUJFWSA-N	1	0	185.270	2.239	50	30	in-vivo	AEEARO
C#CC[N@@H+](C)[C@H](C)Cc1ccccc1	19632633	166018318	/nfs/dbraw/zinc/01/83/18/166018318.db2.gz	MEZLKOACVSPNER-GFCCVEGCSA-N	1	0	187.286	2.183	50	30	fda	AEEARO
C#CC[N@@H+](C)[C@H]1CCc2ccccc21	53275070	166018850	/nfs/dbraw/zinc/01/88/50/166018850.db2.gz	CSVGVHNFFZWQJU-ZDUSSCGKSA-N	1	0	185.270	2.239	50	30		AEEARO
C#CC[N@@H+](C)[C@@H](C)Cc1ccccc1	22056030	166019064	/nfs/dbraw/zinc/01/90/64/166019064.db2.gz	MEZLKOACVSPNER-LBPRGKRZSA-N	1	0	187.286	2.183	50	30	fda	AEEARO
C#CC[NH2+][C@@H](C)c1ccc(F)cc1	19875489	166025130	/nfs/dbraw/zinc/02/51/30/166025130.db2.gz	QBMZUISMZZRMGB-VIFPVBQESA-N	1	0	177.222	2.110	50	30		AEEARO
C#CC[NH2+]Cc1ccccc1Cl	19872506	166025433	/nfs/dbraw/zinc/02/54/33/166025433.db2.gz	KSAMHSXAYRDRIC-UHFFFAOYSA-N	1	0	179.650	2.063	50	30	in-vitro	AEEARO
C#CC[NH2+][C@H]1CCCc2ccccc21	96300823	166026052	/nfs/dbraw/zinc/02/60/52/166026052.db2.gz	KAKOSJKZQFWHRT-ZDUSSCGKSA-N	1	0	185.270	2.287	50	30	in-vitro	AEEARO
C#CC[NH2+][C@@H]1CCCc2ccccc21	96300822	166026511	/nfs/dbraw/zinc/02/65/11/166026511.db2.gz	KAKOSJKZQFWHRT-CYBMUJFWSA-N	1	0	185.270	2.287	50	30	in-vitro	AEEARO
C#CC[NH2+][C@H](C)c1ccc(F)cc1	19875488	166027329	/nfs/dbraw/zinc/02/73/29/166027329.db2.gz	QBMZUISMZZRMGB-SECBINFHSA-N	1	0	177.222	2.110	50	30		AEEARO
C#CC[N+]1(C)[C@@H](C)CCC[C@@H]1C	1243444	166033510	/nfs/dbraw/zinc/03/35/10/166033510.db2.gz	NYBWTPILEWSXCR-QWRGUYRKSA-N	1	0	166.288	2.027	50	30		AEEARO
C#CC[n+]1c(C)sc2ccccc21	405494	166033736	/nfs/dbraw/zinc/03/37/36/166033736.db2.gz	OJEQVGBVTRMGCY-UHFFFAOYSA-N	1	0	188.275	2.130	50	30		AEEARO
C#CC[N@+]1(C)[C@@H](C)CCC[C@H]1C	245256130	166034002	/nfs/dbraw/zinc/03/40/02/166034002.db2.gz	NYBWTPILEWSXCR-GDNZZTSVSA-N	1	0	166.288	2.027	50	30		AEEARO
C#CC[N+]1(C)[C@H](C)CCC[C@H]1C	1243443	166034697	/nfs/dbraw/zinc/03/46/97/166034697.db2.gz	NYBWTPILEWSXCR-GHMZBOCLSA-N	1	0	166.288	2.027	50	30		AEEARO
C#C[C@@H]1CC[N@H+](Cc2ccccc2)C1	238004396	166036641	/nfs/dbraw/zinc/03/66/41/166036641.db2.gz	KLZFBGALELQEMD-GFCCVEGCSA-N	1	0	185.270	2.142	50	30	in-vitro	AEEARO
C#C[C@H]1CC[N@H+](Cc2ccccc2)C1	238005033	166038456	/nfs/dbraw/zinc/03/84/56/166038456.db2.gz	KLZFBGALELQEMD-LBPRGKRZSA-N	1	0	185.270	2.142	50	30	in-vitro	AEEARO
C#C[C@H]([NH3+])c1ccc(Cl)cc1F	83947078	166039584	/nfs/dbraw/zinc/03/95/84/166039584.db2.gz	HUPWXPDEMCECOB-VIFPVBQESA-N	1	0	183.613	2.112	50	30	in-vitro	AEEARO
C#Cc1ccc([C@@H]2CCC[NH2+]2)cc1	72201459	166042439	/nfs/dbraw/zinc/04/24/39/166042439.db2.gz	YMBJBWJEMQKHKQ-LBPRGKRZSA-N	1	0	171.243	2.092	50	30		AEEARO
C#Cc1ccc([C@H]2CCC[NH2+]2)cc1	72201460	166042618	/nfs/dbraw/zinc/04/26/18/166042618.db2.gz	YMBJBWJEMQKHKQ-GFCCVEGCSA-N	1	0	171.243	2.092	50	30		AEEARO
C(#CC1CC[NH2+]CC1)c1ccccc1	91365922	166043974	/nfs/dbraw/zinc/04/39/74/166043974.db2.gz	RPMABRUUBQPUDM-UHFFFAOYSA-N	1	0	185.270	2.038	50	30		AEEARO
C(#Cc1ccccc1)C[NH+]1CCCC1	2325234	166044383	/nfs/dbraw/zinc/04/43/83/166044383.db2.gz	RMUXFGSBUMKISW-UHFFFAOYSA-N	1	0	185.270	2.134	50	30		AEEARO
C/[NH+]=C/c1c[nH]c2ccccc12	3123065	166071477	/nfs/dbraw/zinc/07/14/77/166071477.db2.gz	ZODFSZFJOLTANE-IZZDOVSWSA-N	1	0	158.204	2.217	50	30		AEEARO
C/[NH+]=C/c1ccc(Cl)cc1	34621738	166071500	/nfs/dbraw/zinc/07/15/00/166071500.db2.gz	MVKUBKNVOVQEAV-UXBLZVDNSA-N	1	0	153.612	2.389	50	30	in-vitro	AEEARO
C/[NH+]=C\c1c[nH]c2ccccc12	103781024	166072695	/nfs/dbraw/zinc/07/26/95/166072695.db2.gz	ZODFSZFJOLTANE-WDZFZDKYSA-N	1	0	158.204	2.217	50	30		AEEARO
C[N+](=O)Cc1ccc2ccccc2c1	16051349	166072770	/nfs/dbraw/zinc/07/27/70/166072770.db2.gz	RWBQOISXVZDXLD-UKTHLTGXSA-N	1	0	185.226	2.399	50	30		AEEARO
C[NH+]=CNc1ccc(C)cc1C	1585475	166073055	/nfs/dbraw/zinc/07/30/55/166073055.db2.gz	JIIOLEGNERQDIP-UHFFFAOYSA-N	1	0	162.236	2.373	50	30	in-vitro	AEEARO
C=C(C)C[NH+](C)CC(=C)C	1607353	166117911	/nfs/dbraw/zinc/11/79/11/166117911.db2.gz	SZTLNSMSDRAAJP-UHFFFAOYSA-N	1	0	139.242	2.070	50	30		AEEARO
C=C(C)C[N@@H+](CC)Cc1ccncc1	766459	166120282	/nfs/dbraw/zinc/12/02/82/166120282.db2.gz	RRGBLLDFXGDFTQ-UHFFFAOYSA-N	1	0	190.290	2.480	50	30		AEEARO
C=C(C)C[N@@H+](CC)Cc1[nH]cnc1C	214594	166120630	/nfs/dbraw/zinc/12/06/30/166120630.db2.gz	VOOFXNKOZVZASZ-UHFFFAOYSA-N	1	0	193.294	2.116	50	30		AEEARO
C=C(C)C[NH2+]C1CCCCC1	41582088	166120714	/nfs/dbraw/zinc/12/07/14/166120714.db2.gz	QCLTYLZFKMVHDO-UHFFFAOYSA-N	1	0	153.269	2.485	50	30		AEEARO
C=C(C)C[NH2+]Cc1ccccc1	6303861	166124093	/nfs/dbraw/zinc/12/40/93/166124093.db2.gz	NDKYBYPWDCWAOD-UHFFFAOYSA-N	1	0	161.248	2.352	50	30	in-vitro	AEEARO
C=C(C)COCC[C@@H]1CCCC[NH2+]1	42772056	166124449	/nfs/dbraw/zinc/12/44/49/166124449.db2.gz	IMSCBVUGNDDAKM-NSHDSACASA-N	1	0	183.295	2.111	50	30		AEEARO
C=C(C)COCC[C@H]1CCCC[NH2+]1	42772060	166125817	/nfs/dbraw/zinc/12/58/17/166125817.db2.gz	IMSCBVUGNDDAKM-LLVKDONJSA-N	1	0	183.295	2.111	50	30		AEEARO
C=C(Cl)C[NH2+]C(C)(C)C	57898381	166135687	/nfs/dbraw/zinc/13/56/87/166135687.db2.gz	FIUOOQWEGAFTEG-UHFFFAOYSA-N	1	0	147.649	2.127	50	30		AEEARO
C=C1CCC[C@@H]1C[N+](C)(C)C	3122365	166146523	/nfs/dbraw/zinc/14/65/23/166146523.db2.gz	MNJCUSJFXGCVSG-SNVBAGLBSA-N	1	0	154.277	2.049	50	30		AEEARO
C=C1CC[N@H+](Cc2ccccc2)C1	38312357	166147010	/nfs/dbraw/zinc/14/70/10/166147010.db2.gz	ZTEUQSJVOGPSJP-UHFFFAOYSA-N	1	0	173.259	2.449	50	30	in-vitro	AEEARO
C=C1CCC[C@H]1C[N+](C)(C)C	3122366	166147207	/nfs/dbraw/zinc/14/72/07/166147207.db2.gz	MNJCUSJFXGCVSG-JTQLQIEISA-N	1	0	154.277	2.049	50	30		AEEARO
C=CC(C)(C)[NH2+]C(C)(C)C	2039798	166160547	/nfs/dbraw/zinc/16/05/47/166160547.db2.gz	SXGXCSASZBCDRM-UHFFFAOYSA-N	1	0	141.258	2.339	50	30		AEEARO
C=CCC([NH3+])(CC=C)C1CCOCC1	74934362	166163372	/nfs/dbraw/zinc/16/33/72/166163372.db2.gz	HSEUBOQRMZTHEV-UHFFFAOYSA-N	1	0	195.306	2.263	50	30		AEEARO
C=CCC1(CC=C)CCC[NH2+]1	4008886	166164152	/nfs/dbraw/zinc/16/41/52/166164152.db2.gz	NCGZTZMXOLYPSP-UHFFFAOYSA-N	1	0	151.253	2.261	50	30	in-vitro	AEEARO
C=CCC([NH3+])(CC=C)c1ccncc1	264979	166165092	/nfs/dbraw/zinc/16/50/92/166165092.db2.gz	XDRUAEWMWKKGLT-UHFFFAOYSA-N	1	0	188.274	2.388	50	30		AEEARO
C=CCC1(C[NH3+])CCCC1	34604180	166165448	/nfs/dbraw/zinc/16/54/48/166165448.db2.gz	IQZRTZIYKLXUEK-UHFFFAOYSA-N	1	0	139.242	2.082	50	30		AEEARO
C=CCCCOCC[C@H]1CCC[NH2+]C1	42771730	166166190	/nfs/dbraw/zinc/16/61/90/166166190.db2.gz	SJMDESICAXTNHZ-GFCCVEGCSA-N	1	0	197.322	2.359	50	30		AEEARO
C=CCC[NH2+]Cc1ccccc1	2573713	166166612	/nfs/dbraw/zinc/16/66/12/166166612.db2.gz	DGTNEDHBSGFIBX-UHFFFAOYSA-N	1	0	161.248	2.352	50	30	in-vitro	AEEARO
C=CCC[NH2+]CCc1ccccc1	70591369	166166993	/nfs/dbraw/zinc/16/69/93/166166993.db2.gz	NYLQOUGTTNYEIE-UHFFFAOYSA-N	1	0	175.275	2.395	50	30		AEEARO
C=CCCCOCC[C@@H]1CCC[NH2+]C1	42771727	166168033	/nfs/dbraw/zinc/16/80/33/166168033.db2.gz	SJMDESICAXTNHZ-LBPRGKRZSA-N	1	0	197.322	2.359	50	30		AEEARO
C=CCCCOCCC1CC[NH2+]CC1	42771723	166168441	/nfs/dbraw/zinc/16/84/41/166168441.db2.gz	DGTVXDGUUPLMOS-UHFFFAOYSA-N	1	0	197.322	2.359	50	30		AEEARO
C=CC[N@@H+](C)Cc1ccccc1	3080598	166171861	/nfs/dbraw/zinc/17/18/61/166171861.db2.gz	DZRKBPWATCKLKY-UHFFFAOYSA-N	1	0	161.248	2.304	50	30		AEEARO
C=CC[NH+](CC=C)CCCC	39384929	166172040	/nfs/dbraw/zinc/17/20/40/166172040.db2.gz	FLEBNGWAHUAGKT-UHFFFAOYSA-N	1	0	153.269	2.461	50	30		AEEARO
C=CC[NH+]1Cc2ccccc2C1	26806113	166180553	/nfs/dbraw/zinc/18/05/53/166180553.db2.gz	AMXIPEYPKLQUDA-UHFFFAOYSA-N	1	0	159.232	2.188	50	30		AEEARO
C=CC[NH2+]C1CCCCC1	1690112	166184408	/nfs/dbraw/zinc/18/44/08/166184408.db2.gz	SQGBZKZDUMBTIJ-UHFFFAOYSA-N	1	0	139.242	2.095	50	30	in-vitro	AEEARO
C=CC[NH2+]C/C=C/c1ccccc1	6855823	166185171	/nfs/dbraw/zinc/18/51/71/166185171.db2.gz	MPYILWXWVRMLOH-RMKNXTFCSA-N	1	0	173.259	2.475	50	30	in-vitro	AEEARO
C=CC[NH2+]Cc1ccc(OCC)cc1	8324068	166186707	/nfs/dbraw/zinc/18/67/07/166186707.db2.gz	QSPQYVFGEBMVQQ-UHFFFAOYSA-N	1	0	191.274	2.361	50	30	in-vitro	AEEARO
C=CC[NH2+]Cc1ccc(C)s1	8551021	166187010	/nfs/dbraw/zinc/18/70/10/166187010.db2.gz	PRNNQJGGDNDFLP-UHFFFAOYSA-N	1	0	167.277	2.332	50	30		AEEARO
C=CC[NH2+]Cc1cccc(F)c1	19875729	166187392	/nfs/dbraw/zinc/18/73/92/166187392.db2.gz	YCSVRIREXKOTFP-UHFFFAOYSA-N	1	0	165.211	2.101	50	30		AEEARO
C=CC[NH2+]CCCOc1ccccc1	4568357	166187556	/nfs/dbraw/zinc/18/75/56/166187556.db2.gz	FWPGXKQBOWZOAL-UHFFFAOYSA-N	1	0	191.274	2.231	50	30		AEEARO
C=CC[NH2+]CCc1ccccc1	10475013	166187745	/nfs/dbraw/zinc/18/77/45/166187745.db2.gz	JFKVJZFRJPBLIP-UHFFFAOYSA-N	1	0	161.248	2.005	50	30		AEEARO
C=CC[NH2+]Cc1ccc(F)cc1	6855873	166187759	/nfs/dbraw/zinc/18/77/59/166187759.db2.gz	PEGGUJZMVWZOLD-UHFFFAOYSA-N	1	0	165.211	2.101	50	30		AEEARO
C=CC[NH2+]Cc1cccc(OCC)c1	8325206	166188059	/nfs/dbraw/zinc/18/80/59/166188059.db2.gz	BBRAQQGHNHYVAI-UHFFFAOYSA-N	1	0	191.274	2.361	50	30	in-vitro	AEEARO
C=CC[NH2+]Cc1ccc(C)cc1	8550081	166188236	/nfs/dbraw/zinc/18/82/36/166188236.db2.gz	PRUULPKRGUFODM-UHFFFAOYSA-N	1	0	161.248	2.271	50	30		AEEARO
C=CC[NH2+]CC1CCCCC1	10475023	166188831	/nfs/dbraw/zinc/18/88/31/166188831.db2.gz	VPBVWJCRAJTHAO-UHFFFAOYSA-N	1	0	153.269	2.342	50	30	in-vitro	AEEARO
C=CC[NH2+]Cc1ccsc1	6855953	166189225	/nfs/dbraw/zinc/18/92/25/166189225.db2.gz	JWNAGJXSWZTSAV-UHFFFAOYSA-N	1	0	153.250	2.024	50	30	in-vitro	AEEARO
C=CC[NH2+]Cc1sccc1C	2526623	166189504	/nfs/dbraw/zinc/18/95/04/166189504.db2.gz	PKJPHPJXQXRBTL-UHFFFAOYSA-N	1	0	167.277	2.332	50	30		AEEARO
C=CC[NH2+]Cc1ccccc1C	16362695	166189658	/nfs/dbraw/zinc/18/96/58/166189658.db2.gz	RRLCEGMVQMHCDV-UHFFFAOYSA-N	1	0	161.248	2.271	50	30		AEEARO
C=CC[NH2+]Cc1cccs1	3440662	166189820	/nfs/dbraw/zinc/18/98/20/166189820.db2.gz	GMUZUSDRGMOZHQ-UHFFFAOYSA-N	1	0	153.250	2.024	50	30	in-vitro	AEEARO
C=CC[NH2+]Cc1ccccc1OCC	8325586	166191040	/nfs/dbraw/zinc/19/10/40/166191040.db2.gz	HGOZAYLMJWJOTL-UHFFFAOYSA-N	1	0	191.274	2.361	50	30	in-vitro	AEEARO
C=CC[NH2+][C@@H]1CCc2ccccc21	16051424	166191160	/nfs/dbraw/zinc/19/11/60/166191160.db2.gz	RPAZWTZFMPXUKS-GFCCVEGCSA-N	1	0	173.259	2.450	50	30	in-vitro	AEEARO
C=CC[NH2+]Cc1ccccc1F	2522941	166191265	/nfs/dbraw/zinc/19/12/65/166191265.db2.gz	RGDCZMFWIHVJIT-UHFFFAOYSA-N	1	0	165.211	2.101	50	30	in-vitro	AEEARO
C=CC[NH2+][C@H]1CCc2ccccc21	16051425	166193289	/nfs/dbraw/zinc/19/32/89/166193289.db2.gz	RPAZWTZFMPXUKS-LBPRGKRZSA-N	1	0	173.259	2.450	50	30	in-vitro	AEEARO
C=CCOC1CC(C)(C)[NH2+]C(C)(C)C1	38271553	166196165	/nfs/dbraw/zinc/19/61/65/166196165.db2.gz	PJCGHPRUNQYHRJ-UHFFFAOYSA-N	1	0	197.322	2.498	50	30		AEEARO
C=CCOc1ccc(C[NH3+])cc1Cl	43477417	166196803	/nfs/dbraw/zinc/19/68/03/166196803.db2.gz	XWZXWEKCAKNAQI-UHFFFAOYSA-N	1	0	197.665	2.364	50	30		AEEARO
C=CCOc1ccccc1[C@H](C)[NH3+]	37697649	166197212	/nfs/dbraw/zinc/19/72/12/166197212.db2.gz	RMJYCMDUAJKNKH-VIFPVBQESA-N	1	0	177.247	2.271	50	30	in-vitro	AEEARO
C=CCOc1ccc(C[NH3+])c(Cl)c1	66325701	166197305	/nfs/dbraw/zinc/19/73/05/166197305.db2.gz	DRUZUVALYDATJK-UHFFFAOYSA-N	1	0	197.665	2.364	50	30		AEEARO
C=CCOc1ccccc1[C@@H](C)[NH3+]	37697650	166197406	/nfs/dbraw/zinc/19/74/06/166197406.db2.gz	RMJYCMDUAJKNKH-SECBINFHSA-N	1	0	177.247	2.271	50	30	in-vitro	AEEARO
C=CCOc1ccccc1C[NH2+]CC	16681761	166197458	/nfs/dbraw/zinc/19/74/58/166197458.db2.gz	LZCOKEQOUABIRT-UHFFFAOYSA-N	1	0	191.274	2.361	50	30	in-vitro	AEEARO
C=CC[C@@H]1C=CC[C@@H](CC=C)[NH2+]1	2139559	166199843	/nfs/dbraw/zinc/19/98/43/166199843.db2.gz	GAYQJEALDMVJON-GHMZBOCLSA-N	1	0	163.264	2.425	50	30	in-vitro	AEEARO
C=CC[C@@H]([NH3+])c1ccccc1	21297481	166200320	/nfs/dbraw/zinc/20/03/20/166200320.db2.gz	FAOYSBDLLGZOKF-SNVBAGLBSA-N	1	0	147.221	2.263	50	30		AEEARO
C=CC[C@@H]([NH3+])Cc1ccccc1	1481718	166200435	/nfs/dbraw/zinc/20/04/35/166200435.db2.gz	WQKXQJYCZMWOSD-LLVKDONJSA-N	1	0	161.248	2.133	50	30	in-man	AEEARO
C=CC[C@@H]([NH3+])c1ccc(F)cc1	42394981	166200556	/nfs/dbraw/zinc/20/05/56/166200556.db2.gz	NLXGUZPOWJQRTI-SNVBAGLBSA-N	1	0	165.211	2.402	50	30		AEEARO
C=CC[C@@H]1CCCC[C@H]1[NH3+]	39338616	166202109	/nfs/dbraw/zinc/20/21/09/166202109.db2.gz	FHBMYNJEZCLYTL-RKDXNWHRSA-N	1	0	139.242	2.080	50	30		AEEARO
C=CC[C@@H]1[NH2+]CCCC1(C)C	98095450	166202299	/nfs/dbraw/zinc/20/22/99/166202299.db2.gz	VWYNTDQUJQCEMX-VIFPVBQESA-N	1	0	153.269	2.341	50	30	in-vitro	AEEARO
C=CC[C@@H]1CCCC[C@@H]1[NH3+]	39338614	166202506	/nfs/dbraw/zinc/20/25/06/166202506.db2.gz	FHBMYNJEZCLYTL-BDAKNGLRSA-N	1	0	139.242	2.080	50	30		AEEARO
C=CC[C@H]([NH3+])c1ccc(F)cc1	42394979	166203327	/nfs/dbraw/zinc/20/33/27/166203327.db2.gz	NLXGUZPOWJQRTI-JTQLQIEISA-N	1	0	165.211	2.402	50	30		AEEARO
C=CC[C@H]([NH3+])Cc1ccccc1	1678582	166203915	/nfs/dbraw/zinc/20/39/15/166203915.db2.gz	WQKXQJYCZMWOSD-NSHDSACASA-N	1	0	161.248	2.133	50	30	in-man	AEEARO
C=CC[C@H]1C=CC[C@@H](CC=C)[NH2+]1	1233441	166204698	/nfs/dbraw/zinc/20/46/98/166204698.db2.gz	GAYQJEALDMVJON-WDEREUQCSA-N	1	0	163.264	2.425	50	30		AEEARO
C=CC[C@H]1CC=C[C@@H](CC=C)[NH2+]1	1233438	166205009	/nfs/dbraw/zinc/20/50/09/166205009.db2.gz	GAYQJEALDMVJON-MNOVXSKESA-N	1	0	163.264	2.425	50	30		AEEARO
C=CC[C@H]1CCCC[C@H]1[NH3+]	39338617	166205553	/nfs/dbraw/zinc/20/55/53/166205553.db2.gz	FHBMYNJEZCLYTL-DTWKUNHWSA-N	1	0	139.242	2.080	50	30		AEEARO
C=CC[C@H]1[NH2+]CCCC1(C)C	98095449	166205623	/nfs/dbraw/zinc/20/56/23/166205623.db2.gz	VWYNTDQUJQCEMX-SECBINFHSA-N	1	0	153.269	2.341	50	30	in-vitro	AEEARO
C=CC[C@H]1C=CC[C@H](CC=C)[NH2+]1	4027134	166205978	/nfs/dbraw/zinc/20/59/78/166205978.db2.gz	GAYQJEALDMVJON-QWRGUYRKSA-N	1	0	163.264	2.425	50	30	biogenic,in-vitro	AEEARO
C=CC[C@H]1CCCC[C@@H]1[NH3+]	39338615	166206064	/nfs/dbraw/zinc/20/60/64/166206064.db2.gz	FHBMYNJEZCLYTL-IUCAKERBSA-N	1	0	139.242	2.080	50	30		AEEARO
C=CC[n+]1csc2ccccc21	392780	166206254	/nfs/dbraw/zinc/20/62/54/166206254.db2.gz	WNZPREQNKMMHIC-UHFFFAOYSA-N	1	0	176.264	2.375	50	30		AEEARO
C=CC[n+]1cc(C=C)ccc1C	3122243	166206683	/nfs/dbraw/zinc/20/66/83/166206683.db2.gz	AQEZVKOXGPVKBK-UHFFFAOYSA-N	1	0	160.240	2.112	50	30		AEEARO
C=CC[N+](CC)(CC)CC	1235189	166206953	/nfs/dbraw/zinc/20/69/53/166206953.db2.gz	WYVYEIXLHVEXCJ-UHFFFAOYSA-N	1	0	142.266	2.049	50	30		AEEARO
C=CC[n+]1c(C)cc(C)cc1C	5378604	166206959	/nfs/dbraw/zinc/20/69/59/166206959.db2.gz	JPJXGKZJANAMON-UHFFFAOYSA-N	1	0	162.256	2.085	50	30		AEEARO
C=CCc1ccccc1OCC[NH2+]C	5879391	166208190	/nfs/dbraw/zinc/20/81/90/166208190.db2.gz	BHPZRGLXNOJIKL-UHFFFAOYSA-N	1	0	191.274	2.013	50	30	in-vitro	AEEARO
C=C[C@@H](O)C[NH+](CCCC)CCCC	2171097	166214526	/nfs/dbraw/zinc/21/45/26/166214526.db2.gz	MBESFWFEAFNCAI-GFCCVEGCSA-N	1	0	199.338	2.436	50	30		AEEARO
C=C[C@H](O)C[NH+](CCCC)CCCC	2171099	166219691	/nfs/dbraw/zinc/21/96/91/166219691.db2.gz	MBESFWFEAFNCAI-LBPRGKRZSA-N	1	0	199.338	2.436	50	30		AEEARO
CC(=[NH2+])C(C#N)=NNc1ccccc1	18153789	166231599	/nfs/dbraw/zinc/23/15/99/166231599.db2.gz	ODNJSVMUVGXTFY-CGVOGLKSSA-N	1	0	186.218	2.018	50	30		AEEARO
CC(=O)C=C1CC(C)(C)[NH2+]C(C)(C)C1	13382795	166237250	/nfs/dbraw/zinc/23/72/50/166237250.db2.gz	IIIRMHBNGRZGTN-UHFFFAOYSA-N	1	0	195.306	2.442	50	30	biogenic	AEEARO
CC(C)(C)[N+](=O)Cc1ccccc1	5072	166343861	/nfs/dbraw/zinc/34/38/61/166343861.db2.gz	IYSYLWYGCWTJSG-XFXZXTDPSA-N	1	0	177.247	2.414	50	30	in-vitro	AEEARO
CC(C)(C)[NH2+]CC#Cc1ccccc1	6882467	166361848	/nfs/dbraw/zinc/36/18/48/166361848.db2.gz	TXVWAFWRJIHFKG-UHFFFAOYSA-N	1	0	187.286	2.426	50	30	in-vitro	AEEARO
CC(C)(C)[NH2+]Cc1ccc(C#N)cc1	22216591	166364404	/nfs/dbraw/zinc/36/44/04/166364404.db2.gz	CBZAXBYRYKDDSQ-UHFFFAOYSA-N	1	0	188.274	2.446	50	30		AEEARO
CC(C)(C)[NH2+]Cc1cccc(C#N)c1	22166351	166365785	/nfs/dbraw/zinc/36/57/85/166365785.db2.gz	OTJNHRHFBOPRJW-UHFFFAOYSA-N	1	0	188.274	2.446	50	30		AEEARO
CC(C)(C=O)C[NH+]1CCCCCC1	4516946	166392402	/nfs/dbraw/zinc/39/24/02/166392402.db2.gz	GHKFJELKWCPRQO-UHFFFAOYSA-N	1	0	183.295	2.088	50	30	in-vitro	AEEARO
CC(C)=NOCC[NH+]1CCCCCC1	45028127	166422468	/nfs/dbraw/zinc/42/24/68/166422468.db2.gz	KIBUWSQXKPQFND-UHFFFAOYSA-N	1	0	198.310	2.275	50	30		AEEARO
CC(C)C[NH2+]CC#Cc1ccccc1	6883510	166471004	/nfs/dbraw/zinc/47/10/04/166471004.db2.gz	KSFKLXBUVKKPCR-UHFFFAOYSA-N	1	0	187.286	2.284	50	30	in-vitro	AEEARO
CC(C)[NH+](CCCC#N)C(C)C	1707975	166515739	/nfs/dbraw/zinc/51/57/39/166515739.db2.gz	SWVUWKUFMMUEDC-UHFFFAOYSA-N	1	0	168.284	2.409	50	30	in-vitro	AEEARO
CC(C)[NH2+]Cc1ccc(C#N)cc1	19386401	166542004	/nfs/dbraw/zinc/54/20/04/166542004.db2.gz	VVLNSEKTUWLLMY-UHFFFAOYSA-N	1	0	174.247	2.056	50	30	in-vitro	AEEARO
CC/[NH+]=C/c1ccccc1	3083158	166661193	/nfs/dbraw/zinc/66/11/93/166661193.db2.gz	IIVYBNBDIDWPQV-CSKARUKUSA-N	1	0	133.194	2.125	50	30		AEEARO
CCCCCCCC[C@@H]([NH3+])CO	79572658	166850137	/nfs/dbraw/zinc/85/01/37/166850137.db2.gz	BVTHJTCQKBKCPR-SNVBAGLBSA-N	1	0	173.300	2.057	50	30		AEEARO
CCCCCCCCOCC[NH3+]	60007718	166850388	/nfs/dbraw/zinc/85/03/88/166850388.db2.gz	KSWGVAGIYWRZBT-UHFFFAOYSA-N	1	0	173.300	2.322	50	30		AEEARO
CCCCCCC[NH2+]C	1621731	166851121	/nfs/dbraw/zinc/85/11/21/166851121.db2.gz	LTGYRKOQQQWWAF-UHFFFAOYSA-N	1	0	129.247	2.176	50	30		AEEARO
CCCCCCC[C@H](C)[NH2+]CCO	2170460	166851390	/nfs/dbraw/zinc/85/13/90/166851390.db2.gz	HQYIRIFFZWXTMV-NSHDSACASA-N	1	0	187.327	2.317	50	30		AEEARO
CCCCCCCC[C@H]([NH3+])CO	79572656	166851777	/nfs/dbraw/zinc/85/17/77/166851777.db2.gz	BVTHJTCQKBKCPR-JTQLQIEISA-N	1	0	173.300	2.057	50	30		AEEARO
CCC[NH2+]Cc1cccc(C#N)c1	6380492	166990451	/nfs/dbraw/zinc/99/04/51/166990451.db2.gz	GRMACXDNKJBCRA-UHFFFAOYSA-N	1	0	174.247	2.058	50	30		AEEARO
CC[NH+](CC)Cc1ccc(C#N)cc1	19513245	167168535	/nfs/dbraw/zinc/16/85/35/167168535.db2.gz	XWLYXADFVFHUKA-UHFFFAOYSA-N	1	0	188.274	2.400	50	30	in-vitro	AEEARO
CC[NH+](CC)Cc1ccccc1C#N	4218296	167169138	/nfs/dbraw/zinc/16/91/38/167169138.db2.gz	RXOWGZSDKIPFGO-UHFFFAOYSA-N	1	0	188.274	2.400	50	30		AEEARO
CC[NH+](CC)C[C@]1(C=O)CC=CCC1	44124562	167169320	/nfs/dbraw/zinc/16/93/20/167169320.db2.gz	IJYNQZHPDGHUET-LBPRGKRZSA-N	1	0	195.306	2.254	50	30		AEEARO
CC[NH+](CC)Cc1cccc(C#N)c1	19432651	167170922	/nfs/dbraw/zinc/17/09/22/167170922.db2.gz	BMKWUYAFNARSIL-UHFFFAOYSA-N	1	0	188.274	2.400	50	30	in-vitro	AEEARO
CC[NH+](CC)C[C@@]1(C=O)CC=CCC1	44124558	167171047	/nfs/dbraw/zinc/17/10/47/167171047.db2.gz	IJYNQZHPDGHUET-GFCCVEGCSA-N	1	0	195.306	2.254	50	30		AEEARO
CC[NH2+][C@@H](C)c1ccc(C#N)cc1	19480864	167282767	/nfs/dbraw/zinc/28/27/67/167282767.db2.gz	GNVDKJXXYXLTHW-VIFPVBQESA-N	1	0	174.247	2.229	50	30		AEEARO
CC[NH2+][C@H](C)c1ccc(C#N)cc1	19480866	167295771	/nfs/dbraw/zinc/29/57/71/167295771.db2.gz	GNVDKJXXYXLTHW-SECBINFHSA-N	1	0	174.247	2.229	50	30		AEEARO
CN(C)/C=[NH+]/[C@H]1C[C@H]1c1ccccc1	31283512	167818648	/nfs/dbraw/zinc/81/86/48/167818648.db2.gz	IUCJBKQMJIEQGY-VSIAZPJASA-N	1	0	188.274	2.132	50	30		AEEARO
CN(C)/C=[NH+]/[C@H]1CCc2ccccc21	2017021	167819218	/nfs/dbraw/zinc/81/92/18/167819218.db2.gz	WTSJSOXQVMVTBD-OQZOHAQUSA-N	1	0	188.274	2.264	50	30		AEEARO
COCCC/[NH+]=C/c1ccccc1	95883795	168151996	/nfs/dbraw/zinc/15/19/96/168151996.db2.gz	YNYDCFBFANCWRS-ZRDIBKRKSA-N	1	0	177.247	2.142	50	30	in-vitro	AEEARO
COc1ccc(NC2=[NH+]CCC2)cc1	12409429	168244895	/nfs/dbraw/zinc/24/48/95/168244895.db2.gz	RDFUJNHLBXTOIA-UHFFFAOYSA-N	1	0	190.246	2.109	50	30		AEEARO
COc1ccccc1NC1=[NH+]CCC1	2649285	168276739	/nfs/dbraw/zinc/27/67/39/168276739.db2.gz	RPFGTVLCVZQOIW-UHFFFAOYSA-N	1	0	190.246	2.109	50	30		AEEARO
CSC(=[NH2+])Nc1ccc(F)cc1	4381775	168297271	/nfs/dbraw/zinc/29/72/71/168297271.db2.gz	VKZXCOXJIOLUFB-UHFFFAOYSA-N	1	0	184.239	2.135	50	30		AEEARO
C[C@@H](Cc1ccccc1)[NH2+]CCC#N	1850623	168354072	/nfs/dbraw/zinc/35/40/72/168354072.db2.gz	IQUFSXIQAFPIMR-NSHDSACASA-N	1	0	188.274	2.121	50	30	world	AEEARO
C[C@@H](Cc1ccccc1)/[NH+]=C/N(C)C	5735306	168354352	/nfs/dbraw/zinc/35/43/52/168354352.db2.gz	GLUKOMQJDSURTJ-CDDSVFCYSA-N	1	0	190.290	2.208	50	30		AEEARO
C[C@@H]([NH2+]C1CC1)c1cccc(C#N)c1	37183855	168378218	/nfs/dbraw/zinc/37/82/18/168378218.db2.gz	JKLZRPZTJAVUGP-SECBINFHSA-N	1	0	186.258	2.371	50	30		AEEARO
C[C@@H]([NH2+]C1CC1)c1ccc(C#N)cc1	19256542	168378363	/nfs/dbraw/zinc/37/83/63/168378363.db2.gz	BZWJXSZCYSSFNN-SECBINFHSA-N	1	0	186.258	2.371	50	30		AEEARO
C[C@H]([NH2+]C1CC1)c1ccc(C#N)cc1	19256544	168563469	/nfs/dbraw/zinc/56/34/69/168563469.db2.gz	BZWJXSZCYSSFNN-VIFPVBQESA-N	1	0	186.258	2.371	50	30		AEEARO
C[C@H]([NH2+]C1CC1)c1cccc(C#N)c1	37183854	168563560	/nfs/dbraw/zinc/56/35/60/168563560.db2.gz	JKLZRPZTJAVUGP-VIFPVBQESA-N	1	0	186.258	2.371	50	30		AEEARO
Fc1ccc(NC2=[NH+]CCC2)cc1	3327361	169082224	/nfs/dbraw/zinc/08/22/24/169082224.db2.gz	OHBJHSBVTSYECA-UHFFFAOYSA-N	1	0	178.210	2.239	50	30		AEEARO
Fc1cccc(NC2=[NH+]CCC2)c1	2649281	169085545	/nfs/dbraw/zinc/08/55/45/169085545.db2.gz	CNURSGCQSGRWSG-UHFFFAOYSA-N	1	0	178.210	2.239	50	30		AEEARO
N#CC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12	4686990	169100720	/nfs/dbraw/zinc/10/07/20/169100720.db2.gz	OIQLDCGCWJGORH-QWRGUYRKSA-N	1	0	178.279	2.165	50	30		AEEARO
N#CC[C@@H]1CCC[N@@H+]2CCCC[C@H]12	103010588	169101258	/nfs/dbraw/zinc/10/12/58/169101258.db2.gz	OIQLDCGCWJGORH-WDEREUQCSA-N	1	0	178.279	2.165	50	30		AEEARO
N#CC[n+]1cccc(-c2ccccc2)c1	1438404	169101837	/nfs/dbraw/zinc/10/18/37/169101837.db2.gz	LCJHXSUJXQSZBF-UHFFFAOYSA-N	1	0	195.245	2.165	50	30		AEEARO
N#CC[C@H]1CCC[N@@H+]2CCCC[C@@H]12	4686989	169102352	/nfs/dbraw/zinc/10/23/52/169102352.db2.gz	OIQLDCGCWJGORH-MNOVXSKESA-N	1	0	178.279	2.165	50	30		AEEARO
N#CC[C@H]1CCC[N@@H+]2CCCC[C@H]12	103010590	169103042	/nfs/dbraw/zinc/10/30/42/169103042.db2.gz	OIQLDCGCWJGORH-GHMZBOCLSA-N	1	0	178.279	2.165	50	30		AEEARO
N#Cc1ccc(-c2c[nH+]ccc2N)cc1	91365847	169119562	/nfs/dbraw/zinc/11/95/62/169119562.db2.gz	LMXKFBBQTCXHDY-UHFFFAOYSA-N	1	0	195.225	2.202	50	30	in-vitro	AEEARO
N#Cc1ccc(C2CC[NH2+]CC2)cc1	2580934	169119975	/nfs/dbraw/zinc/11/99/75/169119975.db2.gz	WIAZPDPJRACUDP-UHFFFAOYSA-N	1	0	186.258	2.025	50	30	in-vitro	AEEARO
N#Cc1ccc(C[NH+]2CCCC2)cc1	4207291	169121661	/nfs/dbraw/zinc/12/16/61/169121661.db2.gz	CURIZTVQZBYWBR-UHFFFAOYSA-N	1	0	186.258	2.154	50	30		AEEARO
N#Cc1cccc(C2CC[NH2+]CC2)c1	2512977	169125045	/nfs/dbraw/zinc/12/50/45/169125045.db2.gz	CSINBIMKXOMGDE-UHFFFAOYSA-N	1	0	186.258	2.025	50	30		AEEARO
N#Cc1cccc(C[NH+]2CCCC2)c1	19518460	169125085	/nfs/dbraw/zinc/12/50/85/169125085.db2.gz	AAVUHDFNXPJROH-UHFFFAOYSA-N	1	0	186.258	2.154	50	30	in-vitro	AEEARO
Nc1ccc(N=C2C=CC(=[NH2+])C=C2)cc1	4774782	169143669	/nfs/dbraw/zinc/14/36/69/169143669.db2.gz	DAXPSYSIIHBWMK-UHFFFAOYSA-N	1	0	197.241	2.487	50	30		AEEARO
[NH3+]CC#Cc1cccc(C(F)(F)F)c1	8983647	169173310	/nfs/dbraw/zinc/17/33/10/169173310.db2.gz	DSWJTEWSTNBRHW-UHFFFAOYSA-N	1	0	199.175	2.016	50	30		AEEARO
[NH3+]CC#Cc1ccc(C(F)(F)F)cc1	37470981	169173641	/nfs/dbraw/zinc/17/36/41/169173641.db2.gz	JXEMKSBRONNHEI-UHFFFAOYSA-N	1	0	199.175	2.016	50	30	in-vitro	AEEARO
[NH3+]CCCCCCCCS	39310792	169181292	/nfs/dbraw/zinc/18/12/92/169181292.db2.gz	BWUPKMHSAHUZGN-UHFFFAOYSA-N	1	0	161.314	2.216	50	30		AEEARO
SC[C@H]1CCC[N@@H+]2CCCC[C@@H]12	485991	169463339	/nfs/dbraw/zinc/46/33/39/169463339.db2.gz	IDJFQEVIICXDDP-ZJUUUORDSA-N	1	0	185.336	2.181	50	30		AEEARO
CCCCCCCC(N)=[NH2+]	2547508	171006656	/nfs/dbraw/zinc/00/66/56/171006656.db2.gz	DCSZNUYIFQSWQW-UHFFFAOYSA-N	1	0	142.246	2.283	50	30		AEEARO
SC[C@@H]1CCC[N@@H+]2CCCC[C@H]12	3985303	171011072	/nfs/dbraw/zinc/01/10/72/171011072.db2.gz	IDJFQEVIICXDDP-VHSXEESVSA-N	1	0	185.336	2.181	50	30	biogenic	AEEARO
N#Cc1ccccc1C[NH+]1CCCC1	4218302	171011455	/nfs/dbraw/zinc/01/14/55/171011455.db2.gz	SGOHCCLAFSXLCP-UHFFFAOYSA-N	1	0	186.258	2.154	50	30	in-vitro	AEEARO
CC(C)(C)C(=O)C[S+]1CCCC1	4371209	171013292	/nfs/dbraw/zinc/01/32/92/171013292.db2.gz	SEPPOLVJLKCJDB-UHFFFAOYSA-N	1	0	187.328	2.014	50	30		AEEARO
SC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12	4660815	171014228	/nfs/dbraw/zinc/01/42/28/171014228.db2.gz	IDJFQEVIICXDDP-UWVGGRQHSA-N	1	0	185.336	2.181	50	30		AEEARO
O=[N+]=C=c1ccc(=C=NO)cc1	6130077	171019973	/nfs/dbraw/zinc/01/99/73/171019973.db2.gz	JRVRIUGIFUNROE-UHFFFAOYSA-N	1	0	160.132	2.044	50	30		AEEARO
CC[NH+](CC)CC1(C=O)CCCC1	12359657	171025763	/nfs/dbraw/zinc/02/57/63/171025763.db2.gz	SUNGPOZQDDDPQC-UHFFFAOYSA-N	1	0	183.295	2.088	50	30		AEEARO
N#CCC[NH2+]CCC1=CCCCC1	19736913	171035702	/nfs/dbraw/zinc/03/57/02/171035702.db2.gz	UAWLOZLTXUSUHC-UHFFFAOYSA-N	1	0	178.279	2.380	50	30		AEEARO
C=C(C)C#CC[NH+]1CCCCC1	19932717	171036947	/nfs/dbraw/zinc/03/69/47/171036947.db2.gz	RBVXJKOFMBSDJR-UHFFFAOYSA-N	1	0	163.264	2.052	50	30		AEEARO
N#CCC[NH+]1CCCCCCC1	20265894	171037896	/nfs/dbraw/zinc/03/78/96/171037896.db2.gz	HJCMHTFNFPDXEW-UHFFFAOYSA-N	1	0	166.268	2.166	50	30		AEEARO
CCCCCCCCN1CC[NH2+]CC1	22028917	171042088	/nfs/dbraw/zinc/04/20/88/171042088.db2.gz	RRZDZQLIIMBIDL-UHFFFAOYSA-N	1	0	198.354	2.252	50	30	in-vitro	AEEARO
N#Cc1ccccc1C1CC[NH2+]CC1	38539115	171043881	/nfs/dbraw/zinc/04/38/81/171043881.db2.gz	XZCWBSDEASNABK-UHFFFAOYSA-N	1	0	186.258	2.025	50	30	in-vitro	AEEARO
C[N+](C)=C/C=C/C=C1C=CCC=C1	3070195	171045207	/nfs/dbraw/zinc/04/52/07/171045207.db2.gz	PFCCIPWMUUGBQD-VOTSOKGWSA-N	1	0	174.267	2.328	50	30		AEEARO
C=CCCCC[C@H](C)[NH3+]	70636252	171106607	/nfs/dbraw/zinc/10/66/07/171106607.db2.gz	IHKFFWZGHRAKFG-QMMMGPOBSA-N	1	0	127.231	2.080	50	30	in-vitro	AEEARO
N#C[C@H](c1ccccc1)[C@H]1CCC[NH2+]1	72266376	171110666	/nfs/dbraw/zinc/11/06/66/171110666.db2.gz	BUCKQFGUNZIRTE-VXGBXAGGSA-N	1	0	186.258	2.046	50	30		AEEARO
N#C[C@H](c1ccccc1)[C@@H]1CCC[NH2+]1	72266374	171110965	/nfs/dbraw/zinc/11/09/65/171110965.db2.gz	BUCKQFGUNZIRTE-NEPJUHHUSA-N	1	0	186.258	2.046	50	30		AEEARO
N#C[C@@H](c1ccccc1)[C@@H]1CCC[NH2+]1	72266375	171111066	/nfs/dbraw/zinc/11/10/66/171111066.db2.gz	BUCKQFGUNZIRTE-RYUDHWBXSA-N	1	0	186.258	2.046	50	30		AEEARO
N#C[C@@H](c1ccccc1)[C@H]1CCC[NH2+]1	72266377	171111180	/nfs/dbraw/zinc/11/11/80/171111180.db2.gz	BUCKQFGUNZIRTE-NWDGAFQWSA-N	1	0	186.258	2.046	50	30		AEEARO
O=[N+](Cc1ccncc1)c1ccccc1	76521637	171116635	/nfs/dbraw/zinc/11/66/35/171116635.db2.gz	LJAZWXXSTFVHRG-UVTDQMKNSA-N	1	0	198.225	2.343	50	30		AEEARO
N#CC1(C2CCCC2)CC[NH2+]CC1	82870738	171176299	/nfs/dbraw/zinc/17/62/99/171176299.db2.gz	YTFWVNMSZMEAFQ-UHFFFAOYSA-N	1	0	178.279	2.070	50	30		AEEARO
N#CCCC[C@H]([NH3+])c1ccccc1	238670155	171186322	/nfs/dbraw/zinc/18/63/22/171186322.db2.gz	GYGKWTPZFJWULK-NSHDSACASA-N	1	0	174.247	2.380	50	30	in-vitro	AEEARO
N#CCCC[C@@H]([NH3+])c1ccccc1	238657519	171186431	/nfs/dbraw/zinc/18/64/31/171186431.db2.gz	GYGKWTPZFJWULK-LLVKDONJSA-N	1	0	174.247	2.380	50	30	in-vitro	AEEARO
C=CCCCCCSC(N)=[NH2+]	236160034	171186587	/nfs/dbraw/zinc/18/65/87/171186587.db2.gz	BDBRPLPAWSVZRK-UHFFFAOYSA-N	1	0	172.297	2.359	50	30		AEEARO
C=CCCCCCC[NH3+]	39322787	171189118	/nfs/dbraw/zinc/18/91/18/171189118.db2.gz	HOMWBVGCEKMCBR-UHFFFAOYSA-N	1	0	127.231	2.082	50	30	in-vitro	AEEARO
C=CCCCC[C@@H](C)[NH3+]	70636253	171195166	/nfs/dbraw/zinc/19/51/66/171195166.db2.gz	IHKFFWZGHRAKFG-MRVPVSSYSA-N	1	0	127.231	2.080	50	30	in-vitro	AEEARO
CC[NH+](CC)CC#Cc1ccccc1	1241856	171206538	/nfs/dbraw/zinc/20/65/38/171206538.db2.gz	NGTMXVYXKKHDPO-UHFFFAOYSA-N	1	0	187.286	2.380	50	30	in-vitro	AEEARO
C[N+]1(CC#CC2CC2)CCCCC1	1233101	171206981	/nfs/dbraw/zinc/20/69/81/171206981.db2.gz	GMYVSDWPZYRIDA-UHFFFAOYSA-N	1	0	178.299	2.030	50	30		AEEARO
CC#CC[NH+](C(C)C)C(C)C	1666131	171207609	/nfs/dbraw/zinc/20/76/09/171207609.db2.gz	NAQQUBQRPDVKSR-UHFFFAOYSA-N	1	0	153.269	2.129	50	30		AEEARO
CC#CC[NH+](CC#CC)CCCC	31623909	171212033	/nfs/dbraw/zinc/21/20/33/171212033.db2.gz	AXPBVQUBKOOHMW-UHFFFAOYSA-N	1	0	177.291	2.135	50	30		AEEARO
CC(C)=CC(=O)CC[NH+]1CCCCC1	3211222	171221120	/nfs/dbraw/zinc/22/11/20/171221120.db2.gz	ZKCXLZNBCBLCRS-UHFFFAOYSA-N	1	0	195.306	2.398	50	30		AEEARO
C#C[C@@H]([NH3+])c1ccc(Cl)cc1F	83947079	171223371	/nfs/dbraw/zinc/22/33/71/171223371.db2.gz	HUPWXPDEMCECOB-SECBINFHSA-N	1	0	183.613	2.112	50	30	in-vitro	AEEARO
CCCCCCCCC[C@@H]([NH3+])CO	100684737	190612149	/nfs/dbraw/zinc/61/21/49/190612149.db2.gz	MVNILNMAOCFOOH-LLVKDONJSA-N	1	0	187.327	2.447	50	30		AEEARO
CC(C)=CCC/C(C)=[NH+]/n1cnnc1	5447504	207351329	/nfs/dbraw/zinc/35/13/29/207351329.db2.gz	NMEJWDPVMOKHEF-JLHYYAGUSA-N	1	0	192.266	2.249	50	30		AEEARO
C[NH2+]C12C[C@@H]3C[C@@H](CC(S)(C3)C1)C2	244198	342932084	/nfs/dbraw/zinc/93/20/84/342932084.db2.gz	YOIKWIHPRGBBFX-IXBNRNDTSA-N	1	0	197.347	2.227	50	30		AEEARO
C[NH+](C)CC[C@H](C#N)c1ccccc1	1593275	342950093	/nfs/dbraw/zinc/95/00/93/342950093.db2.gz	SKQMIWWQYUSWFP-GFCCVEGCSA-N	1	0	188.274	2.245	50	30		AEEARO
N#CCCCC[NH+]1CCCCC1	1627108	342953008	/nfs/dbraw/zinc/95/30/08/342953008.db2.gz	FDSRLFIEZWQEEU-UHFFFAOYSA-N	1	0	166.268	2.166	50	30		AEEARO
CCC[NH+](CCC)CCCC#N	1635578	342953488	/nfs/dbraw/zinc/95/34/88/342953488.db2.gz	FLJPZKPNJVGMHO-UHFFFAOYSA-N	1	0	168.284	2.412	50	30	in-vitro	AEEARO
CC#CC[NH+](CCC)CCC	1666136	342955644	/nfs/dbraw/zinc/95/56/44/342955644.db2.gz	VUMNMLUJBJUQKY-UHFFFAOYSA-N	1	0	153.269	2.132	50	30		AEEARO
CCCCCCC[NH2+]CCC#N	1672184	342956375	/nfs/dbraw/zinc/95/63/75/342956375.db2.gz	HXNAJGRYFVSWFS-UHFFFAOYSA-N	1	0	168.284	2.460	50	30		AEEARO
CCC[NH+](CCC)CCC#N	1691275	342959067	/nfs/dbraw/zinc/95/90/67/342959067.db2.gz	TXKWRPYUNDNNMI-UHFFFAOYSA-N	1	0	154.257	2.022	50	30	in-vitro	AEEARO
CCCCCCC[C@@H](C)[NH2+]CCO	1716853	342961561	/nfs/dbraw/zinc/96/15/61/342961561.db2.gz	HQYIRIFFZWXTMV-LLVKDONJSA-N	1	0	187.327	2.317	50	30		AEEARO
C[C@H](Cc1ccccc1)[NH2+]CCC#N	1850625	342965309	/nfs/dbraw/zinc/96/53/09/342965309.db2.gz	IQUFSXIQAFPIMR-LLVKDONJSA-N	1	0	188.274	2.121	50	30	world	AEEARO
CN(C)/C=[NH+]/[C@@H]1CCc2ccccc21	2017023	342966787	/nfs/dbraw/zinc/96/67/87/342966787.db2.gz	WTSJSOXQVMVTBD-AUWXEVLLSA-N	1	0	188.274	2.264	50	30		AEEARO
CCCCCC[NH2+]CCC#N	2528070	342974717	/nfs/dbraw/zinc/97/47/17/342974717.db2.gz	IBFRLHYBIOCBTE-UHFFFAOYSA-N	1	0	154.257	2.070	50	30	in-vitro	AEEARO
Cc1cc(C)c(C[N+](C)=O)c(C)c1	3121814	342980832	/nfs/dbraw/zinc/98/08/32/342980832.db2.gz	QUPJCNAAUMBYDK-KPKJPENVSA-N	1	0	177.247	2.171	50	30		AEEARO
C[N@H+](CCS)Cc1ccccc1	5007903	342997708	/nfs/dbraw/zinc/99/77/08/342997708.db2.gz	YKLKAPXRGFLJFK-UHFFFAOYSA-N	1	0	181.304	2.048	50	30	in-vitro	AEEARO
CC(C)[NH+](CCS)C(C)C	5138319	342998961	/nfs/dbraw/zinc/99/89/61/342998961.db2.gz	IFZVKYXDCOHPOT-UHFFFAOYSA-N	1	0	161.314	2.035	50	30		AEEARO
CN(C)/C=[NH+]/[C@@H]1C[C@@H]1c1ccccc1	5688697	343006649	/nfs/dbraw/zinc/00/66/49/343006649.db2.gz	IUCJBKQMJIEQGY-AJGRILASSA-N	1	0	188.274	2.132	50	30		AEEARO
CN(C)/C=[NH+]/[C@H]1C[C@@H]1c1ccccc1	5688698	343006671	/nfs/dbraw/zinc/00/66/71/343006671.db2.gz	IUCJBKQMJIEQGY-LZEMIWRJSA-N	1	0	188.274	2.132	50	30		AEEARO
C[C@H](Cc1ccccc1)/[NH+]=C/N(C)C	5751592	343007642	/nfs/dbraw/zinc/00/76/42/343007642.db2.gz	GLUKOMQJDSURTJ-BVRAVYJCSA-N	1	0	190.290	2.208	50	30		AEEARO
CC1(C)CC(C#N)CC(C)(C)[NH2+]1	5762118	343008039	/nfs/dbraw/zinc/00/80/39/343008039.db2.gz	DOKXGFDUBRWFCC-UHFFFAOYSA-N	1	0	166.268	2.067	50	30	in-vitro	AEEARO
CC(C)[NH2+]Cc1cccc(C#N)c1	5962952	343010564	/nfs/dbraw/zinc/01/05/64/343010564.db2.gz	CMQLCPBTRMQLEP-UHFFFAOYSA-N	1	0	174.247	2.056	50	30		AEEARO
CCCC[NH2+]Cc1cccc(C#N)c1	5973582	343010904	/nfs/dbraw/zinc/01/09/04/343010904.db2.gz	NRMAIIDKOGFGEJ-UHFFFAOYSA-N	1	0	188.274	2.448	50	30		AEEARO
CCCC[NH2+]CC#Cc1ccccc1	7261606	343017056	/nfs/dbraw/zinc/01/70/56/343017056.db2.gz	QCRZVGPSRJGAFN-UHFFFAOYSA-N	1	0	187.286	2.428	50	30		AEEARO
CC[C@H](C)[NH2+]CC#Cc1ccccc1	8326604	343018263	/nfs/dbraw/zinc/01/82/63/343018263.db2.gz	MESKFQRMVQNQKD-LBPRGKRZSA-N	1	0	187.286	2.426	50	30		AEEARO
Cc1ccc(NC2=NCCS2)cc1	13835937	343037690	/nfs/dbraw/zinc/03/76/90/343037690.db2.gz	ZIBKTRFJHTUEKA-UHFFFAOYSA-N	1	0	192.287	2.319	50	30		AEEARO
Cc1ccc(/[NH+]=C/N(C)C)cc1	17723517	343047246	/nfs/dbraw/zinc/04/72/46/343047246.db2.gz	NOBRDGQOCLNSSL-DHZHZOJOSA-N	1	0	162.236	2.216	50	30		AEEARO
CCC[NH2+]Cc1ccc(C#N)cc1	19510290	343057051	/nfs/dbraw/zinc/05/70/51/343057051.db2.gz	WVMJPCSZNOQIAJ-UHFFFAOYSA-N	1	0	174.247	2.058	50	30	in-vitro	AEEARO
CCCCC[N@H+](C)CCC#N	19834147	343061529	/nfs/dbraw/zinc/06/15/29/343061529.db2.gz	WCYOUTNXDJQKJM-UHFFFAOYSA-N	1	0	154.257	2.022	50	30	in-vitro	AEEARO
CC[C@H](C)[NH2+]Cc1cccc(C#N)c1	19881967	343063474	/nfs/dbraw/zinc/06/34/74/343063474.db2.gz	HWDXEEAWKIXCMO-JTQLQIEISA-N	1	0	188.274	2.446	50	30		AEEARO
CC[C@H](C)[NH2+]Cc1ccc(C#N)cc1	19882292	343063480	/nfs/dbraw/zinc/06/34/80/343063480.db2.gz	OARILEGRGVHKAB-JTQLQIEISA-N	1	0	188.274	2.446	50	30		AEEARO
N#CCCC[NH2+]C1CCCCC1	20035647	343066274	/nfs/dbraw/zinc/06/62/74/343066274.db2.gz	CRTGYWXMTBKOSO-UHFFFAOYSA-N	1	0	166.268	2.212	50	30		AEEARO
CC/C=[NH+]/C(C)(C)C	33965983	343108642	/nfs/dbraw/zinc/10/86/42/343108642.db2.gz	WTXVHWJXWDLITB-SOFGYWHQSA-N	1	0	113.204	2.266	50	30		AEEARO
CC(C)(C)/[NH+]=C/CCCC1OCCO1	34165503	343112380	/nfs/dbraw/zinc/11/23/80/343112380.db2.gz	HOUNWIWPZZANCQ-KPKJPENVSA-N	1	0	199.294	2.399	50	30		AEEARO
C[NH+](C)Cc1c[nH]c2cccc(C#N)c12	35635652	343134968	/nfs/dbraw/zinc/13/49/68/343134968.db2.gz	JYFDGWJTTRDEMP-UHFFFAOYSA-N	1	0	199.257	2.101	50	30		AEEARO
C[NH+](C)Cc1c[nH]c2cc(C#N)ccc12	35635662	343135232	/nfs/dbraw/zinc/13/52/32/343135232.db2.gz	UXNMECUBRWPBNA-UHFFFAOYSA-N	1	0	199.257	2.101	50	30		AEEARO
CC1CCC([N@H+](C)CCC#N)CC1	42209491	343237850	/nfs/dbraw/zinc/23/78/50/343237850.db2.gz	BOMMVVQCCRGXBR-UHFFFAOYSA-N	1	0	180.295	2.411	50	30		AEEARO
C/[NH+]=C/[C@@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C	43204107	343250449	/nfs/dbraw/zinc/25/04/49/343250449.db2.gz	KAKIQCUKNLFWTN-LYXBWHCASA-N	1	0	195.306	2.120	50	30		AEEARO
C=CCCCCCC[NH2+]C	70639121	343513058	/nfs/dbraw/zinc/51/30/58/343513058.db2.gz	KHMMPYLFVCOTJL-UHFFFAOYSA-N	1	0	141.258	2.342	50	30		AEEARO
CC/[NH+]=C/c1ccc([N+](=O)[O-])cc1	71774246	343558177	/nfs/dbraw/zinc/55/81/77/343558177.db2.gz	MZXACNROJRTMBS-JXMROGBWSA-N	1	0	178.191	2.034	50	30		AEEARO
CCC(CC)(CC)[NH2+]CCC#N	83388145	343619160	/nfs/dbraw/zinc/61/91/60/343619160.db2.gz	ZDAJWDZEBVYYPU-UHFFFAOYSA-N	1	0	168.284	2.458	50	30		AEEARO
CC/[NH+]=C/c1ccc(OC)cc1	85667185	343646280	/nfs/dbraw/zinc/64/62/80/343646280.db2.gz	DCJSLGAOLYOQBB-DHZHZOJOSA-N	1	0	163.220	2.134	50	30		AEEARO
SCC[NH2+]CC1CCCCC1	96027259	343692962	/nfs/dbraw/zinc/69/29/62/343692962.db2.gz	HPQISRQXXVMFJL-UHFFFAOYSA-N	1	0	173.325	2.086	50	30		AEEARO
CN(C)/C=[NH+]/Cc1ccccc1Cl	96027243	343692776	/nfs/dbraw/zinc/69/27/76/343692776.db2.gz	LXIMNKTWZADBTG-XYOKQWHBSA-N	1	0	196.681	2.430	50	30		AEEARO
CCCC(C)(C)[NH2+]CCC#N	96026974	343692779	/nfs/dbraw/zinc/69/27/79/343692779.db2.gz	IICSDKXOYJDVKO-UHFFFAOYSA-N	1	0	154.257	2.068	50	30		AEEARO
CCC(C)(CC)[NH2+]CCC#N	96026973	343692885	/nfs/dbraw/zinc/69/28/85/343692885.db2.gz	OLXACGZHJOVTBD-UHFFFAOYSA-N	1	0	154.257	2.068	50	30		AEEARO
N#CCCC[NH+]1CC2CCC(CC2)C1	96027275	343692929	/nfs/dbraw/zinc/69/29/29/343692929.db2.gz	LSDPADSPERSYNC-UHFFFAOYSA-N	1	0	192.306	2.412	50	30		AEEARO
C[NH+](C)C(C)(C)C#Cc1ccccc1	96194499	343694839	/nfs/dbraw/zinc/69/48/39/343694839.db2.gz	UGJDKTSAWKSCSO-UHFFFAOYSA-N	1	0	187.286	2.378	50	30		AEEARO
CCCCCCCCC[C@H]([NH3+])CO	100684735	343719717	/nfs/dbraw/zinc/71/97/17/343719717.db2.gz	MVNILNMAOCFOOH-NSHDSACASA-N	1	0	187.327	2.447	50	30		AEEARO
CCCCCCC[NH+]1CCC(O)CC1	106386107	343738315	/nfs/dbraw/zinc/73/83/15/343738315.db2.gz	IOFSVTTVKILGAE-UHFFFAOYSA-N	1	0	199.338	2.414	50	30		AEEARO
C/[NH+]=C/[C@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C	137418405	343985441	/nfs/dbraw/zinc/98/54/41/343985441.db2.gz	KAKIQCUKNLFWTN-WEOKFVINSA-N	1	0	195.306	2.120	50	30		AEEARO
C/[NH+]=C/[C@@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C	137418524	343985488	/nfs/dbraw/zinc/98/54/88/343985488.db2.gz	KAKIQCUKNLFWTN-YCCRNZITSA-N	1	0	195.306	2.120	50	30		AEEARO
C/[NH+]=C/[C@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C	137418483	343985527	/nfs/dbraw/zinc/98/55/27/343985527.db2.gz	KAKIQCUKNLFWTN-HQRWXCMSSA-N	1	0	195.306	2.120	50	30		AEEARO
CC[C@H](C)[NH2+][C@@H]1CCC[C@H]1C#N	251377577	344853249	/nfs/dbraw/zinc/85/32/49/344853249.db2.gz	SHCVLJNLUYMWHU-LPEHRKFASA-N	1	0	166.268	2.067	50	30		AEEARO
CC[C@H](C)[NH2+][C@H]1CCC[C@H]1C#N	251377575	344853287	/nfs/dbraw/zinc/85/32/87/344853287.db2.gz	SHCVLJNLUYMWHU-GUBZILKMSA-N	1	0	166.268	2.067	50	30		AEEARO
C=CCC[N@@H+](C)Cc1ccco1	388382013	346550843	/nfs/dbraw/zinc/55/08/43/346550843.db2.gz	RIZGKRVMQWGVGP-UHFFFAOYSA-N	1	0	165.236	2.288	50	30		AEEARO
SC[C@H]1CCC[N@@H+]2CCCC[C@H]12	386587	351277018	/nfs/dbraw/zinc/27/70/18/351277018.db2.gz	IDJFQEVIICXDDP-NXEZZACHSA-N	1	0	185.336	2.181	50	30		AEEARO
CCOc1ccc(/C=N/C)cc1OC	2166325	351304382	/nfs/dbraw/zinc/30/43/82/351304382.db2.gz	DLJRNHFVYXFAGC-XYOKQWHBSA-N	1	0	193.246	2.143	50	30		AEEARO
c1ccc([S+]2CCCC2)cc1	4208843	351326033	/nfs/dbraw/zinc/32/60/33/351326033.db2.gz	BGAQJCMIJBBSOJ-UHFFFAOYSA-N	1	0	165.281	2.458	50	30		AEEARO
CC/[NH+]=C/c1ccc(C)cc1	5302344	351341883	/nfs/dbraw/zinc/34/18/83/351341883.db2.gz	DMHJHIFJWLRVBV-DHZHZOJOSA-N	1	0	147.221	2.434	50	30		AEEARO
CC[C@@H](C)[NH2+]CC#Cc1ccccc1	8325853	351356337	/nfs/dbraw/zinc/35/63/37/351356337.db2.gz	MESKFQRMVQNQKD-GFCCVEGCSA-N	1	0	187.286	2.426	50	30		AEEARO
C=CCOc1cccc(C[NH2+]CC)c1	9193940	351358778	/nfs/dbraw/zinc/35/87/78/351358778.db2.gz	MODJGOSRLLDTTQ-UHFFFAOYSA-N	1	0	191.274	2.361	50	30		AEEARO
CC(C)=NCc1csc(C)n1	15079916	351378165	/nfs/dbraw/zinc/37/81/65/351378165.db2.gz	PNRBUPBOUFTROV-UHFFFAOYSA-N	1	0	168.265	2.432	50	30		AEEARO
CC[C@@H](C)[NH2+]Cc1cccc(C#N)c1	19881966	351396553	/nfs/dbraw/zinc/39/65/53/351396553.db2.gz	HWDXEEAWKIXCMO-SNVBAGLBSA-N	1	0	188.274	2.446	50	30		AEEARO
CC[C@@H](C)[NH2+]Cc1ccc(C#N)cc1	19882290	351396838	/nfs/dbraw/zinc/39/68/38/351396838.db2.gz	OARILEGRGVHKAB-SNVBAGLBSA-N	1	0	188.274	2.446	50	30		AEEARO
CC(C)C[NH2+]Cc1cccc(C#N)c1	19882986	351397024	/nfs/dbraw/zinc/39/70/24/351397024.db2.gz	MZSQHJCAYAZXEL-UHFFFAOYSA-N	1	0	188.274	2.304	50	30		AEEARO
CC(C)C[NH2+]Cc1ccc(C#N)cc1	19883094	351397800	/nfs/dbraw/zinc/39/78/00/351397800.db2.gz	JOCMXJYQSOOYOJ-UHFFFAOYSA-N	1	0	188.274	2.304	50	30	in-vitro	AEEARO
CC(C)C1CCC(N)(C#N)CC1	39104058	351491170	/nfs/dbraw/zinc/49/11/70/351491170.db2.gz	KZVYXXOSVVUBBF-UHFFFAOYSA-N	1	0	166.268	2.054	50	30	in-vitro	AEEARO
C#[N+]c1ccc(C#N)cc1	95698054	351672050	/nfs/dbraw/zinc/67/20/50/351672050.db2.gz	CIROOWQVERYDSK-UHFFFAOYSA-N	1	0	128.134	2.109	50	30	in-vitro	AEEARO
C#[N+]c1ccccc1C#N	100000325	351686058	/nfs/dbraw/zinc/68/60/58/351686058.db2.gz	HTMWQSKIYNDFNU-UHFFFAOYSA-N	1	0	128.134	2.109	50	30	in-vitro	AEEARO
C=CCCC1(C[NH3+])CCCC1	238613259	518698614	/nfs/dbraw/zinc/69/86/14/518698614.db2.gz	FJKYMFUJIHCDSO-UHFFFAOYSA-N	1	0	153.269	2.472	50	30		AEEARO