smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC[C@@](C#N)(CC)[NH2+][C@H](C)CC	68988640	572012625	/nfs/dbraw/zinc/01/26/25/572012625.db2.gz	CAYBCPMLMGXRMY-VXGBXAGGSA-N	1	2	196.338	3.237	10	30		AGEELO
C=CCCCCCC[NH2+][C@@H](C#N)CC	308559192	573351829	/nfs/dbraw/zinc/35/18/29/573351829.db2.gz	WICDLASVPRCFLQ-GFCCVEGCSA-N	1	2	194.322	3.015	10	30		AGEELO
C=C[C@H](C)O[NH2+][C@@H](C)CC1CCCC1	689840117	573211932	/nfs/dbraw/zinc/21/19/32/573211932.db2.gz	TYSIGGYMQPTVSR-QWRGUYRKSA-N	1	2	197.322	3.051	10	30		AGEELO
C=C[C@@H](C)O[NH2+][C@@H](C)CC1CCCC1	689840125	573212083	/nfs/dbraw/zinc/21/20/83/573212083.db2.gz	TYSIGGYMQPTVSR-WDEREUQCSA-N	1	2	197.322	3.051	10	30		AGEELO
Cc1ccccc1[NH+]=CC=CCC=O	308626647	573544298	/nfs/dbraw/zinc/54/42/98/573544298.db2.gz	MXRFHKLRTYTXSV-OZHRTIGASA-N	1	2	187.242	3.325	10	30		AGEELO
C/[NH+]=C(\SC)c1ccc(C)c(C)c1	258842701	573652154	/nfs/dbraw/zinc/65/21/54/573652154.db2.gz	VNSIIIBYUUHISE-QXMHVHEDSA-N	1	2	193.315	3.043	10	30		AGEELO
Cc1ccccc1[NH+]=CC=CCC=O	238498425	573753789	/nfs/dbraw/zinc/75/37/89/573753789.db2.gz	MXRFHKLRTYTXSV-JUHFPMDQSA-N	1	2	187.242	3.325	10	30		AGEELO
C=C(C)[C@H]1CC=C(c2c[nH]c[nH+]2)CC1	238131349	573822996	/nfs/dbraw/zinc/82/29/96/573822996.db2.gz	AQRPOSHKTNLSRK-JTQLQIEISA-N	1	2	188.274	3.169	10	30		AGEELO
CCCC[C@H](CC)C[N@H+](C)[C@@H](C)C#N	45144385	573957716	/nfs/dbraw/zinc/95/77/16/573957716.db2.gz	WDVPAGRXZAFSSP-RYUDHWBXSA-N	1	2	196.338	3.047	10	30		AGEELO
CCCC[C@H](CC)C[N@@H+](C)[C@@H](C)C#N	45144385	573957719	/nfs/dbraw/zinc/95/77/19/573957719.db2.gz	WDVPAGRXZAFSSP-RYUDHWBXSA-N	1	2	196.338	3.047	10	30		AGEELO
C=CCCCCCn1c[nH+]c(CC)c1	1166822098	760860231	/nfs/dbraw/zinc/86/02/31/760860231.db2.gz	JJFOXBAVBMRIQH-UHFFFAOYSA-N	1	2	192.306	3.192	10	30		AGEELO
C=C(C)CCn1c[nH+]c(C(C)(C)C)c1	865376298	673962873	/nfs/dbraw/zinc/96/28/73/673962873.db2.gz	ICMQUUAXLMXXTM-UHFFFAOYSA-N	1	2	192.306	3.147	10	30		AGEELO
CCCC[C@@H](CCC)[NH2+][C@@H](C#N)CC	231971756	1169405649	/nfs/dbraw/zinc/40/56/49/1169405649.db2.gz	DPCKEUKYYLEBLJ-VXGBXAGGSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCC[C@@H](CCC)[NH2+][C@H](C#N)CC	231971762	1169406259	/nfs/dbraw/zinc/40/62/59/1169406259.db2.gz	DPCKEUKYYLEBLJ-NWDGAFQWSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCC[C@H](CCC)[NH2+][C@@H](C#N)CC	231971760	1169406619	/nfs/dbraw/zinc/40/66/19/1169406619.db2.gz	DPCKEUKYYLEBLJ-NEPJUHHUSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCC[C@H](CCC)[NH2+][C@H](C#N)CC	231971765	1169406684	/nfs/dbraw/zinc/40/66/84/1169406684.db2.gz	DPCKEUKYYLEBLJ-RYUDHWBXSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCCCCCn1c[nH+]c(CC)c1	1653080642	1170905585	/nfs/dbraw/zinc/90/55/85/1170905585.db2.gz	ZQAPXPXDCRUYHS-UHFFFAOYSA-N	1	2	194.322	3.416	10	30		AGEELO
CC[C@@H](C)C[C@](C#N)(CC)[NH2+]C(C)C	34973803	571809551	/nfs/dbraw/zinc/80/95/51/571809551.db2.gz	UVVMDCMUDGNMBP-NEPJUHHUSA-N	1	2	196.338	3.093	10	30		AGEELO
CC[C@H](C)C[C@@](C#N)(CC)[NH2+]C(C)C	34973809	571809952	/nfs/dbraw/zinc/80/99/52/571809952.db2.gz	UVVMDCMUDGNMBP-NWDGAFQWSA-N	1	2	196.338	3.093	10	30		AGEELO
CC[C@H](C)C[C@](C#N)(CC)[NH2+]C(C)C	34973805	571807965	/nfs/dbraw/zinc/80/79/65/571807965.db2.gz	UVVMDCMUDGNMBP-RYUDHWBXSA-N	1	2	196.338	3.093	10	30		AGEELO
CC[C@@H](C)C[C@@](C#N)(CC)[NH2+]C(C)C	34973807	571809543	/nfs/dbraw/zinc/80/95/43/571809543.db2.gz	UVVMDCMUDGNMBP-VXGBXAGGSA-N	1	2	196.338	3.093	10	30		AGEELO
CCCC[C@H](CC)C[N@H+](C)[C@H](C)C#N	251405473	571813622	/nfs/dbraw/zinc/81/36/22/571813622.db2.gz	WDVPAGRXZAFSSP-NEPJUHHUSA-N	1	2	196.338	3.047	10	30		AGEELO
CCCC[C@H](CC)C[N@@H+](C)[C@H](C)C#N	251405473	571813625	/nfs/dbraw/zinc/81/36/25/571813625.db2.gz	WDVPAGRXZAFSSP-NEPJUHHUSA-N	1	2	196.338	3.047	10	30		AGEELO
CCCC[C@@H](CC)C[N@H+](C)[C@H](C)C#N	251405476	571815736	/nfs/dbraw/zinc/81/57/36/571815736.db2.gz	WDVPAGRXZAFSSP-VXGBXAGGSA-N	1	2	196.338	3.047	10	30		AGEELO
CCCC[C@@H](CC)C[N@@H+](C)[C@H](C)C#N	251405476	571815737	/nfs/dbraw/zinc/81/57/37/571815737.db2.gz	WDVPAGRXZAFSSP-VXGBXAGGSA-N	1	2	196.338	3.047	10	30		AGEELO
Fc1cccc(/C=[NH+]/C2CCCC2)c1	687805970	571860815	/nfs/dbraw/zinc/86/08/15/571860815.db2.gz	BCUZMWJJINSZML-NTEUORMPSA-N	1	2	191.249	3.187	10	30		AGEELO
Fc1cccc(/C=[NH+]\C2CCCC2)c1	687805971	571863942	/nfs/dbraw/zinc/86/39/42/571863942.db2.gz	BCUZMWJJINSZML-ZROIWOOFSA-N	1	2	191.249	3.187	10	30		AGEELO
CC(C)[N@@H+](CC#N)CCCC(C)(C)C	300773107	571916669	/nfs/dbraw/zinc/91/66/69/571916669.db2.gz	IUHDMGNAIVGLSB-UHFFFAOYSA-N	1	2	196.338	3.047	10	30		AGEELO
CC(C)[N@H+](CC#N)CCCC(C)(C)C	300773107	571916672	/nfs/dbraw/zinc/91/66/72/571916672.db2.gz	IUHDMGNAIVGLSB-UHFFFAOYSA-N	1	2	196.338	3.047	10	30		AGEELO
CCCC[C@@](C#N)(CC)[NH2+][C@@H](C)CC	68988633	572011797	/nfs/dbraw/zinc/01/17/97/572011797.db2.gz	CAYBCPMLMGXRMY-NWDGAFQWSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCC[C@@](C#N)(CC)[NH2+]CC(C)C	68988502	572013125	/nfs/dbraw/zinc/01/31/25/572013125.db2.gz	WBLIFBWCZYJUSK-GFCCVEGCSA-N	1	2	196.338	3.095	10	30		AGEELO
CCCC[C@](C#N)(CC)[NH2+][C@H](C)CC	68988636	572013174	/nfs/dbraw/zinc/01/31/74/572013174.db2.gz	CAYBCPMLMGXRMY-NEPJUHHUSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCC[C@](C#N)(CC)[NH2+]CC(C)C	68988498	572013233	/nfs/dbraw/zinc/01/32/33/572013233.db2.gz	WBLIFBWCZYJUSK-LBPRGKRZSA-N	1	2	196.338	3.095	10	30		AGEELO
C=C[C@H](C)O[NH2+][C@@H]1CCC[C@@H](CC)C1	400930849	572110815	/nfs/dbraw/zinc/11/08/15/572110815.db2.gz	KSYGKQNJOXWITI-QJPTWQEYSA-N	1	2	197.322	3.051	10	30		AGEELO
C=C(C)CO[NH2+][C@H]1CCCC(C)(C)C1	400963235	572125131	/nfs/dbraw/zinc/12/51/31/572125131.db2.gz	ZXKKWLIEBLATLX-NSHDSACASA-N	1	2	197.322	3.053	10	30		AGEELO
C=C(C)CO[NH2+][C@@H](C)CCCCC	400971766	572147122	/nfs/dbraw/zinc/14/71/22/572147122.db2.gz	FDFSBPPIKRDFLM-NSHDSACASA-N	1	2	185.311	3.053	10	30		AGEELO
C=CCCC[C@H]([NH2+]N)[C@H](C)CCCC	300958429	572153841	/nfs/dbraw/zinc/15/38/41/572153841.db2.gz	QBMFCBYBFVIIRF-NEPJUHHUSA-N	1	2	198.354	3.001	10	30		AGEELO
C=CCCC[C@@H]([NH2+]N)[C@H](C)CCCC	300958432	572154313	/nfs/dbraw/zinc/15/43/13/572154313.db2.gz	QBMFCBYBFVIIRF-VXGBXAGGSA-N	1	2	198.354	3.001	10	30		AGEELO
C=CCCC[C@@H]([NH2+]N)[C@@H](C)CCCC	300958430	572154324	/nfs/dbraw/zinc/15/43/24/572154324.db2.gz	QBMFCBYBFVIIRF-NWDGAFQWSA-N	1	2	198.354	3.001	10	30		AGEELO
C=CCCC[C@H]([NH2+]N)[C@@H](C)CCCC	300958431	572155181	/nfs/dbraw/zinc/15/51/81/572155181.db2.gz	QBMFCBYBFVIIRF-RYUDHWBXSA-N	1	2	198.354	3.001	10	30		AGEELO
C=C(C)CC[C@H]([NH2+]N)[C@H](C)CCCC	300962706	572180782	/nfs/dbraw/zinc/18/07/82/572180782.db2.gz	QSNYLCVHYSARQT-NEPJUHHUSA-N	1	2	198.354	3.001	10	30		AGEELO
C=C(C)CC[C@@H]([NH2+]N)[C@H](C)CCCC	300962711	572180420	/nfs/dbraw/zinc/18/04/20/572180420.db2.gz	QSNYLCVHYSARQT-VXGBXAGGSA-N	1	2	198.354	3.001	10	30		AGEELO
C=C(C)CC[C@@H]([NH2+]N)[C@@H](C)CCCC	300962708	572180957	/nfs/dbraw/zinc/18/09/57/572180957.db2.gz	QSNYLCVHYSARQT-NWDGAFQWSA-N	1	2	198.354	3.001	10	30		AGEELO
CCCCCCC=Cc1c[nH]c[nH+]1	308018887	572421810	/nfs/dbraw/zinc/42/18/10/572421810.db2.gz	IJRJZOPYZRRLAY-FPLPWBNLSA-N	1	2	178.279	3.393	10	30		AGEELO
CCCC[C@](C#N)(CC)[NH2+][C@@H](C)CC	68988627	572461077	/nfs/dbraw/zinc/46/10/77/572461077.db2.gz	CAYBCPMLMGXRMY-RYUDHWBXSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCCCC(C)(C)C[NH2+][C@H](C)C#N	87399433	572468856	/nfs/dbraw/zinc/46/88/56/572468856.db2.gz	GQKXKEQHFYBWRX-LLVKDONJSA-N	1	2	196.338	3.095	10	30		AGEELO
CCCCCC(C)(C)C[NH2+][C@@H](C)C#N	87399432	572470254	/nfs/dbraw/zinc/47/02/54/572470254.db2.gz	GQKXKEQHFYBWRX-NSHDSACASA-N	1	2	196.338	3.095	10	30		AGEELO
CCCCC/C=[NH+]\C(C)(C)CF	114973647	572594584	/nfs/dbraw/zinc/59/45/84/572594584.db2.gz	MOGIJVNPVCIECV-WQLSENKSSA-N	1	2	173.275	3.386	10	30		AGEELO
CCCCC[C@@](C)(C#N)[NH2+]CC(C)C	87648475	572643012	/nfs/dbraw/zinc/64/30/12/572643012.db2.gz	VUEBXWYCZFYYDW-LBPRGKRZSA-N	1	2	196.338	3.095	10	30		AGEELO
CCCCC[C@@](C)(C#N)[NH2+][C@@H](C)CC	87648587	572643718	/nfs/dbraw/zinc/64/37/18/572643718.db2.gz	WSSPYBSHOGVEKL-RYUDHWBXSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCCC[C@@](C)(C#N)[NH2+][C@H](C)CC	87648589	572643890	/nfs/dbraw/zinc/64/38/90/572643890.db2.gz	WSSPYBSHOGVEKL-NEPJUHHUSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCCC[C@](C)(C#N)[NH2+]CC(C)C	87648476	572644073	/nfs/dbraw/zinc/64/40/73/572644073.db2.gz	VUEBXWYCZFYYDW-GFCCVEGCSA-N	1	2	196.338	3.095	10	30		AGEELO
CCCCC[C@](C)(C#N)[NH2+][C@@H](C)CC	87648588	572644262	/nfs/dbraw/zinc/64/42/62/572644262.db2.gz	WSSPYBSHOGVEKL-NWDGAFQWSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCCC[C@](C)(C#N)[NH2+][C@H](C)CC	87648590	572644604	/nfs/dbraw/zinc/64/46/04/572644604.db2.gz	WSSPYBSHOGVEKL-VXGBXAGGSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCCC[C@@](C)(C#N)[NH+](CC)CC	87649551	572644696	/nfs/dbraw/zinc/64/46/96/572644696.db2.gz	JMHNYYXSDXYBOJ-LBPRGKRZSA-N	1	2	196.338	3.191	10	30		AGEELO
CCCCC[C@](C)(C#N)[NH+](CC)CC	87649552	572645510	/nfs/dbraw/zinc/64/55/10/572645510.db2.gz	JMHNYYXSDXYBOJ-GFCCVEGCSA-N	1	2	196.338	3.191	10	30		AGEELO
C=CCCCc1[nH]c2ccccc2[nH+]1	238057591	572919996	/nfs/dbraw/zinc/91/99/96/572919996.db2.gz	MWUFKPVSTHKWDN-UHFFFAOYSA-N	1	2	186.258	3.072	10	30		AGEELO
CCC(C#N)(CC)[NH2+][C@H](C)CC(C)C	308476554	572999427	/nfs/dbraw/zinc/99/94/27/572999427.db2.gz	LFTBJGPFGHVPIY-LLVKDONJSA-N	1	2	196.338	3.093	10	30		AGEELO
CCC(C#N)(CC)[NH2+][C@@H](C)CC(C)C	308476555	573002123	/nfs/dbraw/zinc/00/21/23/573002123.db2.gz	LFTBJGPFGHVPIY-NSHDSACASA-N	1	2	196.338	3.093	10	30		AGEELO
CCC[NH2+][C@](C)(C#N)CCC(C)(C)C	308475922	573016068	/nfs/dbraw/zinc/01/60/68/573016068.db2.gz	LBHFZVZGLGTLLG-LBPRGKRZSA-N	1	2	196.338	3.095	10	30		AGEELO
CCC[NH2+][C@@](C)(C#N)CCC(C)(C)C	308475921	573016469	/nfs/dbraw/zinc/01/64/69/573016469.db2.gz	LBHFZVZGLGTLLG-GFCCVEGCSA-N	1	2	196.338	3.095	10	30		AGEELO
C=C(C)[C@@H](CC)[NH2+]c1ccc(O)cc1	238262771	573057708	/nfs/dbraw/zinc/05/77/08/573057708.db2.gz	DXZDLHDHLOXBGR-GFCCVEGCSA-N	1	2	191.274	3.159	10	30		AGEELO
C=CCC[C@H](C)[NH2+]c1ccc(O)cc1	131964420	573130922	/nfs/dbraw/zinc/13/09/22/573130922.db2.gz	IPRRHHPOXZLRBD-JTQLQIEISA-N	1	2	191.274	3.159	10	30		AGEELO
C=C(C)[C@H](CC)[NH2+]c1ccc(O)cc1	238300273	573188739	/nfs/dbraw/zinc/18/87/39/573188739.db2.gz	DXZDLHDHLOXBGR-LBPRGKRZSA-N	1	2	191.274	3.159	10	30		AGEELO
C=C[C@H](C)O[NH2+][C@H](C)CC1CCCC1	689840106	573210276	/nfs/dbraw/zinc/21/02/76/573210276.db2.gz	TYSIGGYMQPTVSR-MNOVXSKESA-N	1	2	197.322	3.051	10	30		AGEELO
C/[NH+]=C(\SC)c1cc(C)ccc1C	258588936	573217602	/nfs/dbraw/zinc/21/76/02/573217602.db2.gz	NARURJOLLSWVJC-QXMHVHEDSA-N	1	2	193.315	3.043	10	30		AGEELO
C=CCCCCCC[NH2+][C@H](C#N)CC	308559410	573351592	/nfs/dbraw/zinc/35/15/92/573351592.db2.gz	WICDLASVPRCFLQ-LBPRGKRZSA-N	1	2	194.322	3.015	10	30		AGEELO
C/[NH+]=C(/CCc1ccccc1)SC	258739519	573517640	/nfs/dbraw/zinc/51/76/40/573517640.db2.gz	PDMSRIQYRIPVKS-QXMHVHEDSA-N	1	2	193.315	3.011	10	30		AGEELO
Cc1ccccc1[NH+]=CC=CCC=O	308626646	573545238	/nfs/dbraw/zinc/54/52/38/573545238.db2.gz	MXRFHKLRTYTXSV-NPEWTYGOSA-N	1	2	187.242	3.325	10	30		AGEELO
CCCCCCCC[NH2+][C@H](C#N)CC	126836846	573689904	/nfs/dbraw/zinc/68/99/04/573689904.db2.gz	ACSYVGAUNSZZJM-LBPRGKRZSA-N	1	2	196.338	3.239	10	30		AGEELO
Cc1[nH+]c2ccc(C#N)cc2c(C)c1C	257855870	573720739	/nfs/dbraw/zinc/72/07/39/573720739.db2.gz	PWEZKCRQGFKZDQ-UHFFFAOYSA-N	1	2	196.253	3.032	10	30		AGEELO
CC[C@H](C#N)[NH2+][C@@H](C)CCCC(C)C	43541042	573833523	/nfs/dbraw/zinc/83/35/23/573833523.db2.gz	UYKSQLLRUGQWPG-NWDGAFQWSA-N	1	2	196.338	3.093	10	30		AGEELO
CC[C@@H](C#N)[NH2+][C@@H](C)CCCC(C)C	43541041	573833671	/nfs/dbraw/zinc/83/36/71/573833671.db2.gz	UYKSQLLRUGQWPG-RYUDHWBXSA-N	1	2	196.338	3.093	10	30		AGEELO
CCCCCC[C@H](C)[NH2+][C@H](C#N)CC	43541122	573833750	/nfs/dbraw/zinc/83/37/50/573833750.db2.gz	DJPUYKOUJWCQEZ-RYUDHWBXSA-N	1	2	196.338	3.237	10	30		AGEELO
CCCCCC[C@@H](C)[NH2+][C@@H](C#N)CC	43541123	573836820	/nfs/dbraw/zinc/83/68/20/573836820.db2.gz	DJPUYKOUJWCQEZ-VXGBXAGGSA-N	1	2	196.338	3.237	10	30		AGEELO
C=C(C)[C@@H]1CC=C(c2c[nH]c[nH+]2)CC1	238151333	573850375	/nfs/dbraw/zinc/85/03/75/573850375.db2.gz	AQRPOSHKTNLSRK-SNVBAGLBSA-N	1	2	188.274	3.169	10	30		AGEELO
CCCC[C@@H](CC)C[N@H+](C)[C@@H](C)C#N	45144383	573956376	/nfs/dbraw/zinc/95/63/76/573956376.db2.gz	WDVPAGRXZAFSSP-NWDGAFQWSA-N	1	2	196.338	3.047	10	30		AGEELO
CCCC[C@@H](CC)C[N@@H+](C)[C@@H](C)C#N	45144383	573956381	/nfs/dbraw/zinc/95/63/81/573956381.db2.gz	WDVPAGRXZAFSSP-NWDGAFQWSA-N	1	2	196.338	3.047	10	30		AGEELO
C=CCC[N@@H+](CC)c1ccc(C)cc1	739912965	582512652	/nfs/dbraw/zinc/51/26/52/582512652.db2.gz	ZJEOIXSOLYMWLN-UHFFFAOYSA-N	1	2	189.302	3.397	10	30		AGEELO
C=CCC[N@H+](CC)c1ccc(C)cc1	739912965	582512656	/nfs/dbraw/zinc/51/26/56/582512656.db2.gz	ZJEOIXSOLYMWLN-UHFFFAOYSA-N	1	2	189.302	3.397	10	30		AGEELO
CCCCCCC[N@H+](CC)[C@H](C)C#N	852638518	583209607	/nfs/dbraw/zinc/20/96/07/583209607.db2.gz	CMXTXTJYKBRNFF-GFCCVEGCSA-N	1	2	196.338	3.191	10	30		AGEELO
CCCCCCC[N@@H+](CC)[C@H](C)C#N	852638518	583209610	/nfs/dbraw/zinc/20/96/10/583209610.db2.gz	CMXTXTJYKBRNFF-GFCCVEGCSA-N	1	2	196.338	3.191	10	30		AGEELO
CCCCCCC[N@H+](CC)[C@@H](C)C#N	852638528	583210030	/nfs/dbraw/zinc/21/00/30/583210030.db2.gz	CMXTXTJYKBRNFF-LBPRGKRZSA-N	1	2	196.338	3.191	10	30		AGEELO
CCCCCCC[N@@H+](CC)[C@@H](C)C#N	852638528	583210031	/nfs/dbraw/zinc/21/00/31/583210031.db2.gz	CMXTXTJYKBRNFF-LBPRGKRZSA-N	1	2	196.338	3.191	10	30		AGEELO
CCCCCCCOc1cc[nH+]cc1	117736976	583287636	/nfs/dbraw/zinc/28/76/36/583287636.db2.gz	DQBRHJNATFVSRM-UHFFFAOYSA-N	1	2	193.290	3.431	10	30		AGEELO
C=C(CC)Cn1c[nH+]c(C(C)(C)C)c1	865376250	583325209	/nfs/dbraw/zinc/32/52/09/583325209.db2.gz	GELHVSITSINWIT-UHFFFAOYSA-N	1	2	192.306	3.147	10	30		AGEELO
C=C[C@@H](C)Nc1ccc2ccccc2[nH+]1	130660712	491034099	/nfs/dbraw/zinc/03/40/99/491034099.db2.gz	XWCJLIOSIFBBJY-SNVBAGLBSA-N	1	2	198.269	3.221	10	30		AGEELO
C=C[C@H](C)Nc1ccc2ccccc2[nH+]1	130660501	491034157	/nfs/dbraw/zinc/03/41/57/491034157.db2.gz	XWCJLIOSIFBBJY-JTQLQIEISA-N	1	2	198.269	3.221	10	30		AGEELO
CCCCCCC[N@H+](C)CC(F)F	388262498	697948470	/nfs/dbraw/zinc/94/84/70/697948470.db2.gz	AWFVUXSLDHCIGA-UHFFFAOYSA-N	1	2	193.281	3.154	10	30		AGEELO
CCCCCCC[N@@H+](C)CC(F)F	388262498	697948474	/nfs/dbraw/zinc/94/84/74/697948474.db2.gz	AWFVUXSLDHCIGA-UHFFFAOYSA-N	1	2	193.281	3.154	10	30		AGEELO
C=CCCc1ccccc1-c1[nH]cc[nH+]1	89202690	166171011	/nfs/dbraw/zinc/17/10/11/166171011.db2.gz	KMZAISZVXKZUEM-UHFFFAOYSA-N	1	2	198.269	3.195	10	30		AGEELO
C=CCn1c(C2CC2)[nH+]c2ccccc21	39907668	166208750	/nfs/dbraw/zinc/20/87/50/166208750.db2.gz	DYMGWVZUVGNBJC-UHFFFAOYSA-N	1	2	198.269	3.100	10	30		AGEELO
CC(C)(C)/[NH+]=C/C=C/c1ccco1	34179717	166342947	/nfs/dbraw/zinc/34/29/47/166342947.db2.gz	MILVUVZJZIGBSG-RZYXTZOYSA-N	1	2	177.247	3.162	10	30		AGEELO
CCCCCC[C@@H](C)[NH2+][C@H](C#N)CC	43541121	166853870	/nfs/dbraw/zinc/85/38/70/166853870.db2.gz	DJPUYKOUJWCQEZ-NEPJUHHUSA-N	1	2	196.338	3.237	10	30		AGEELO
COc1ccc(/[NH+]=C/C(C)C)cc1	135769563	343967645	/nfs/dbraw/zinc/96/76/45/343967645.db2.gz	LSYXDKLOPHZBQM-XYOKQWHBSA-N	1	2	177.247	3.054	10	30		AGEELO
COc1ccc(/[NH+]=C(\C)C2CC2)cc1	144920757	344030119	/nfs/dbraw/zinc/03/01/19/344030119.db2.gz	RZOOKDLHDNMQQH-UKTHLTGXSA-N	1	2	189.258	3.198	10	30		AGEELO
COc1ccc(/[NH+]=C(/C)C2CC2)cc1	144920188	344030314	/nfs/dbraw/zinc/03/03/14/344030314.db2.gz	RZOOKDLHDNMQQH-LCYFTJDESA-N	1	2	189.258	3.198	10	30		AGEELO
C=CCSCc1ccc(C)[nH+]c1C	308354991	346291667	/nfs/dbraw/zinc/29/16/67/346291667.db2.gz	AQPJBLIJMPKRCS-UHFFFAOYSA-N	1	2	193.315	3.118	10	30		AGEELO
CC(C)/[NH+]=C/c1ccccc1Cl	584607882	346724095	/nfs/dbraw/zinc/72/40/95/346724095.db2.gz	OBIYWGLBGGAHNM-KPKJPENVSA-N	1	2	181.666	3.167	10	30		AGEELO
C/[NH+]=C(/SC)c1c(C)cccc1C	584658088	346745065	/nfs/dbraw/zinc/74/50/65/346745065.db2.gz	ZLDJCJHBMSTUMT-VAWYXSNFSA-N	1	2	193.315	3.043	10	30		AGEELO
CCC[C@H](C)CCC[N@H+](CC)CC#N	599281124	346902728	/nfs/dbraw/zinc/90/27/28/346902728.db2.gz	GFHRLWPFJLOPST-LBPRGKRZSA-N	1	2	196.338	3.048	10	30		AGEELO
CCC[C@H](C)CCC[N@@H+](CC)CC#N	599281124	346902730	/nfs/dbraw/zinc/90/27/30/346902730.db2.gz	GFHRLWPFJLOPST-LBPRGKRZSA-N	1	2	196.338	3.048	10	30		AGEELO
CCC[C@@H](C)CCC[N@H+](CC)CC#N	599281123	346902895	/nfs/dbraw/zinc/90/28/95/346902895.db2.gz	GFHRLWPFJLOPST-GFCCVEGCSA-N	1	2	196.338	3.048	10	30		AGEELO
CCC[C@@H](C)CCC[N@@H+](CC)CC#N	599281123	346902899	/nfs/dbraw/zinc/90/28/99/346902899.db2.gz	GFHRLWPFJLOPST-GFCCVEGCSA-N	1	2	196.338	3.048	10	30		AGEELO
CCCCC[NH+](CC#N)CCCCC	603849734	346959272	/nfs/dbraw/zinc/95/92/72/346959272.db2.gz	CMAXHVJMSRKMNA-UHFFFAOYSA-N	1	2	196.338	3.192	10	30		AGEELO
C=CC(C)(C)CCNc1cccc[nH+]1	528074779	352175359	/nfs/dbraw/zinc/17/53/59/352175359.db2.gz	OCPVHCVOQAFTJR-UHFFFAOYSA-N	1	2	190.290	3.096	10	30		AGEELO
C=CCCCCCOc1cc[nH+]cc1	644869673	371923981	/nfs/dbraw/zinc/92/39/81/371923981.db2.gz	DWZFPCDVLLCELV-UHFFFAOYSA-N	1	2	191.274	3.207	10	30		AGEELO
C=CCCCCCNc1cccc[nH+]1	656210921	409426380	/nfs/dbraw/zinc/42/63/80/409426380.db2.gz	KNBUYAOYSBKOFU-UHFFFAOYSA-N	1	2	190.290	3.240	10	30		AGEELO
CC[N@H+](CCC(C)(C)CC)[C@@H](C)C#N	595813174	410130201	/nfs/dbraw/zinc/13/02/01/410130201.db2.gz	LTOSQZQJLZIEBT-NSHDSACASA-N	1	2	196.338	3.047	10	30		AGEELO
CC[N@@H+](CCC(C)(C)CC)[C@@H](C)C#N	595813174	410130206	/nfs/dbraw/zinc/13/02/06/410130206.db2.gz	LTOSQZQJLZIEBT-NSHDSACASA-N	1	2	196.338	3.047	10	30		AGEELO
CC[N@H+](CCC(C)(C)CC)[C@H](C)C#N	595813169	410130929	/nfs/dbraw/zinc/13/09/29/410130929.db2.gz	LTOSQZQJLZIEBT-LLVKDONJSA-N	1	2	196.338	3.047	10	30		AGEELO
CC[N@@H+](CCC(C)(C)CC)[C@H](C)C#N	595813169	410130932	/nfs/dbraw/zinc/13/09/32/410130932.db2.gz	LTOSQZQJLZIEBT-LLVKDONJSA-N	1	2	196.338	3.047	10	30		AGEELO
C=C[C@@H](C)O[NH2+][C@H](C)CC1CCCC1	689840099	573212887	/nfs/dbraw/zinc/21/28/87/573212887.db2.gz	TYSIGGYMQPTVSR-GHMZBOCLSA-N	1	2	197.322	3.051	10	30		AGEELO
Cc1cccc([NH+]=CC=CCC=O)c1	308635812	573577163	/nfs/dbraw/zinc/57/71/63/573577163.db2.gz	YQFXMGOSRFDZSG-RXRZQVKNSA-N	1	2	187.242	3.325	10	30		AGEELO
CCCCCCCC[NH2+][C@@H](C#N)CC	126837065	573697200	/nfs/dbraw/zinc/69/72/00/573697200.db2.gz	ACSYVGAUNSZZJM-GFCCVEGCSA-N	1	2	196.338	3.239	10	30		AGEELO
CCCCCC[C@H](C)[NH2+][C@@H](C#N)CC	43541124	573832469	/nfs/dbraw/zinc/83/24/69/573832469.db2.gz	DJPUYKOUJWCQEZ-NWDGAFQWSA-N	1	2	196.338	3.237	10	30		AGEELO
CC[C@H](C#N)[NH2+][C@H](C)CCCC(C)C	43541044	573835756	/nfs/dbraw/zinc/83/57/56/573835756.db2.gz	UYKSQLLRUGQWPG-VXGBXAGGSA-N	1	2	196.338	3.093	10	30		AGEELO
CC[C@@H](C#N)[NH2+][C@H](C)CCCC(C)C	43541043	573835791	/nfs/dbraw/zinc/83/57/91/573835791.db2.gz	UYKSQLLRUGQWPG-NEPJUHHUSA-N	1	2	196.338	3.093	10	30		AGEELO
Cc1cccc([NH+]=CC=CCC=O)c1	238548828	573865925	/nfs/dbraw/zinc/86/59/25/573865925.db2.gz	YQFXMGOSRFDZSG-QEFPAQDMSA-N	1	2	187.242	3.325	10	30		AGEELO