smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCNC(=[NH2+])NCCC[NH3+]	13647987	571747857	/nfs/dbraw/zinc/74/78/57/571747857.db2.gz	TVBKLMSLGMDTDL-UHFFFAOYSA-N	2	0	174.248	-1.114	10	30		AAEERP
C[C@@H](CCC(N)=[NH+]N)C(N)=[NH+]N	16082799	571762069	/nfs/dbraw/zinc/76/20/69/571762069.db2.gz	FUJUHLVGVPGMHF-BYPYZUCNSA-N	2	0	172.236	-1.136	10	30		AAEERP
C[C@H](CCC(N)=[NH+]N)C(N)=[NH+]N	16082800	571762595	/nfs/dbraw/zinc/76/25/95/571762595.db2.gz	FUJUHLVGVPGMHF-SCSAIBSYSA-N	2	0	172.236	-1.136	10	30		AAEERP
CC[C@@H]([NH3+])NC(N)=[NH2+]	116966896	571853927	/nfs/dbraw/zinc/85/39/27/571853927.db2.gz	VNZJTKILKQQYQV-VKHMYHEASA-N	2	0	116.168	-1.045	10	30		AAEERP
CC[C@H]([NH3+])NC(N)=[NH2+]	116966898	571854482	/nfs/dbraw/zinc/85/44/82/571854482.db2.gz	VNZJTKILKQQYQV-GSVOUGTGSA-N	2	0	116.168	-1.045	10	30		AAEERP
CC#CCN[C@H](C[NH3+])CC(N)=O	167801095	571937397	/nfs/dbraw/zinc/93/73/97/571937397.db2.gz	MILHGFJJKVHBKO-ZETCQYMHSA-N	2	0	169.228	-1.198	10	30		AAEERP
CC#CCN[C@@H](C[NH3+])CC(N)=O	167801188	571937522	/nfs/dbraw/zinc/93/75/22/571937522.db2.gz	MILHGFJJKVHBKO-SSDOTTSWSA-N	2	0	169.228	-1.198	10	30		AAEERP
CN1CCN([NH+]=C(N)NC(N)=[NH2+])CC1	39929475	571941203	/nfs/dbraw/zinc/94/12/03/571941203.db2.gz	VXWLJYWFOWQXJG-UHFFFAOYSA-N	2	0	199.262	-2.053	10	30		AAEERP
C[NH+](C)CCCNC(N)=[NH+]N	34072232	572051816	/nfs/dbraw/zinc/05/18/16/572051816.db2.gz	RHKQSHYHPNNRNX-UHFFFAOYSA-N	2	0	159.237	-1.284	10	30		AAEERP
C[NH2+]CCNC(N)=[NH2+]	34176032	572063020	/nfs/dbraw/zinc/06/30/20/572063020.db2.gz	SQSBLUIWTSIEBA-UHFFFAOYSA-N	2	0	116.168	-1.521	10	30		AAEERP
C[C@H](CNC(N)=[NH2+])NC(N)=[NH2+]	34437558	572080568	/nfs/dbraw/zinc/08/05/68/572080568.db2.gz	ICBVWIUIDVBAFX-GSVOUGTGSA-N	2	0	158.209	-2.078	10	30		AAEERP
C[C@@H](CNC(N)=[NH2+])NC(N)=[NH2+]	34437557	572082181	/nfs/dbraw/zinc/08/21/81/572082181.db2.gz	ICBVWIUIDVBAFX-VKHMYHEASA-N	2	0	158.209	-2.078	10	30		AAEERP
C/C(C=O)=N\N(C(N)=[NH2+])C(N)=[NH2+]	113035601	572207204	/nfs/dbraw/zinc/20/72/04/572207204.db2.gz	QQWXZMMUJHOVJM-XCVCLJGOSA-N	2	0	170.176	-1.350	10	30		AAEERP
COCC1=NN=C2SC(CN)=[N+]=[N+]12	725711990	572226101	/nfs/dbraw/zinc/22/61/01/572226101.db2.gz	LYUDOXGSMZLEGZ-UHFFFAOYSA-N	2	0	199.239	-1.035	10	30		AAEERP
NC(=[NH2+])N=NCCCN=NC(N)=[NH2+]	307991710	572359433	/nfs/dbraw/zinc/35/94/33/572359433.db2.gz	PYWCBNBYRHAQPT-UHFFFAOYSA-N	2	0	184.207	-1.686	10	30		AAEERP
NC(=[NH2+])NC1C[NH2+]C1	140758538	572604403	/nfs/dbraw/zinc/60/44/03/572604403.db2.gz	IEIRZGJUJSHKMR-UHFFFAOYSA-N	2	0	114.152	-1.768	10	30		AAEERP
C[NH2+]CCN(C)CCC(=O)ONN	85497199	572756384	/nfs/dbraw/zinc/75/63/84/572756384.db2.gz	LVXBSUUIAAWKTO-UHFFFAOYSA-N	2	0	190.247	-1.551	10	30		AAEERP
NC(=[NH2+])N=NCC[NH3+]	307769877	572790738	/nfs/dbraw/zinc/79/07/38/572790738.db2.gz	ILWWADZLDULNIR-UHFFFAOYSA-N	2	0	115.140	-1.586	10	30		AAEERP
NC(=[NH2+])N(NC=CC=O)C(N)=[NH2+]	238575698	572824659	/nfs/dbraw/zinc/82/46/59/572824659.db2.gz	XCTLPLBDJAZJDF-WTDSWWLTSA-N	2	0	170.176	-1.350	10	30		AAEERP
C=CC[NH2+]CCN(CC[NH3+])CC[NH3+]	238580765	572832639	/nfs/dbraw/zinc/83/26/39/572832639.db2.gz	XNTHDHZGVOSVEO-UHFFFAOYSA-N	3	0	186.303	-1.019	10	30		AAEERP
C[N@@H+]1CCn2c(cnc2C(N)=NN)C1	75851577	572900956	/nfs/dbraw/zinc/90/09/56/572900956.db2.gz	DELWPQFGJSQWQR-UHFFFAOYSA-N	2	0	194.242	-1.093	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])SCCO	59219671	572967746	/nfs/dbraw/zinc/96/77/46/572967746.db2.gz	FOPKMCPLIBMUNX-UHFFFAOYSA-N	2	0	162.218	-1.080	10	30		AAEERP
C=C(C[NH3+])C[N@H+]1CC[C@](O)(C(N)=O)C1	308482920	573021956	/nfs/dbraw/zinc/02/19/56/573021956.db2.gz	NGPPFHSVJYTABN-SECBINFHSA-N	2	0	199.254	-1.577	10	30		AAEERP
NC(=[NH2+])NC(=O)CCC[NH3+]	104587083	573038392	/nfs/dbraw/zinc/03/83/92/573038392.db2.gz	OBSPDFDJNFNBQR-UHFFFAOYSA-N	2	0	144.178	-1.475	10	30		AAEERP
NC(=[NH2+])NC(=O)CC[NH3+]	104585881	573041333	/nfs/dbraw/zinc/04/13/33/573041333.db2.gz	PHKBYMHQORNNMJ-UHFFFAOYSA-N	2	0	130.151	-1.865	10	30		AAEERP
NCC(C[NH3+])(C[NH3+])CS	104589641	573045564	/nfs/dbraw/zinc/04/55/64/573045564.db2.gz	GPTIUUYTMXTJFA-UHFFFAOYSA-N	2	0	149.263	-1.221	10	30		AAEERP
CN[NH+]=C(N)NC(N)=[NH2+]	104596812	573052353	/nfs/dbraw/zinc/05/23/53/573052353.db2.gz	ZWEIICSOSNRCEK-UHFFFAOYSA-N	2	0	130.155	-2.081	10	30		AAEERP
C#CC[C@H]([NH3+])C(=O)NCCC[NH3+]	128533490	573060450	/nfs/dbraw/zinc/06/04/50/573060450.db2.gz	JBASJLMZIVFPHV-ZETCQYMHSA-N	2	0	169.228	-1.198	10	30		AAEERP
C#CC[C@@H]([NH3+])C(=O)NCCC[NH3+]	128533693	573062630	/nfs/dbraw/zinc/06/26/30/573062630.db2.gz	JBASJLMZIVFPHV-SSDOTTSWSA-N	2	0	169.228	-1.198	10	30		AAEERP
C=CC[C@H]([NH3+])C(=O)NCC[NH3+]	128533059	573064151	/nfs/dbraw/zinc/06/41/51/573064151.db2.gz	UHLZLRKYSGFHOP-LURJTMIESA-N	2	0	157.217	-1.035	10	30		AAEERP
[NH3+]C/C=N/CC[NH3+]	104634389	573099103	/nfs/dbraw/zinc/09/91/03/573099103.db2.gz	GQNSUZINXYKBSA-XVNBXDOJSA-N	2	0	101.153	-1.025	10	30		AAEERP
NC(=[NH2+])NC1=[NH+]CCCN1	104658737	573132269	/nfs/dbraw/zinc/13/22/69/573132269.db2.gz	YWJMSABIIUPHRO-UHFFFAOYSA-N	2	0	141.178	-1.181	10	30		AAEERP
[NH3+]CC#CC[NH2+]CCC[NH3+]	104658393	573132917	/nfs/dbraw/zinc/13/29/17/573132917.db2.gz	OBZBSTCLJGQPFD-UHFFFAOYSA-N	3	0	141.218	-1.113	10	30		AAEERP
CN1CCO[C@@H](C(N)=[NH+]N)C1	85800881	573147866	/nfs/dbraw/zinc/14/78/66/573147866.db2.gz	MQJYNDIMCFZDPV-RXMQYKEDSA-N	2	0	158.205	-1.452	10	30		AAEERP
CN1CCO[C@H](C(N)=[NH+]N)C1	85800876	573148974	/nfs/dbraw/zinc/14/89/74/573148974.db2.gz	MQJYNDIMCFZDPV-YFKPBYRVSA-N	2	0	158.205	-1.452	10	30		AAEERP
CN1CC[NH+]=C1NC(=[NH2+])NCCO	238298129	573161892	/nfs/dbraw/zinc/16/18/92/573161892.db2.gz	BWEXHNBCAWUTBO-UHFFFAOYSA-N	2	0	185.231	-1.606	10	30		AAEERP
C#CC[C@@H]([NH3+])[C@H](O)c1c[n+](C)n[nH]1	642859736	573179667	/nfs/dbraw/zinc/17/96/67/573179667.db2.gz	PGJZUTMTXDLJGX-SVRRBLITSA-N	2	0	181.219	-2.083	10	30		AAEERP
CNC(=[NH2+])NC1=[NH+]CC(O)CN1	238318229	573253396	/nfs/dbraw/zinc/25/33/96/573253396.db2.gz	DLZMUARUDGYLHV-UHFFFAOYSA-N	2	0	171.204	-1.950	10	30		AAEERP
C#CC[C@@H]([NH2+]C)c1c[n+](C)n[nH]1	642830517	573316914	/nfs/dbraw/zinc/31/69/14/573316914.db2.gz	PIYXDTOKNRFBDG-SSDOTTSWSA-N	2	0	165.220	-1.184	10	30		AAEERP
C[NH+]1CCC(NC(N)=[NH+]N)CC1	82967134	573346562	/nfs/dbraw/zinc/34/65/62/573346562.db2.gz	QGQUKAUELMIWGD-UHFFFAOYSA-N	2	0	171.248	-1.141	10	30		AAEERP
[NH3+]CC#CC(=O)NCCCC[NH3+]	717449994	573476722	/nfs/dbraw/zinc/47/67/22/573476722.db2.gz	VREPONFXRVBALP-UHFFFAOYSA-N	2	0	169.228	-1.196	10	30		AAEERP
CN1CC[N@H+](C)C[C@H]1C(N)=[NH+]N	86653529	573543235	/nfs/dbraw/zinc/54/32/35/573543235.db2.gz	FBTKUYCXRJZOHN-LURJTMIESA-N	2	0	171.248	-1.537	10	30		AAEERP
N[NH+]=C(N)SCC[NH3+]	83589969	573564511	/nfs/dbraw/zinc/56/45/11/573564511.db2.gz	WFRGMGNZOBYMNP-UHFFFAOYSA-N	2	0	134.208	-1.133	10	30		AAEERP
N[NH+]=C(N)NCC[NH+]1CCCC1	78720739	573591845	/nfs/dbraw/zinc/59/18/45/573591845.db2.gz	VQCBTJGRRBPBSP-UHFFFAOYSA-N	2	0	171.248	-1.140	10	30		AAEERP
COC(=O)CCNC(=[NH2+])NC(N)=[NH2+]	215548884	573626084	/nfs/dbraw/zinc/62/60/84/573626084.db2.gz	DVUSDDAPPUWIJA-UHFFFAOYSA-N	2	0	187.203	-1.862	10	30		AAEERP
N[NH+]=C(N)N1CC[N@@H+]2CCC[C@@H]2C1	86932839	573700506	/nfs/dbraw/zinc/70/05/06/573700506.db2.gz	JAGOXBIJSYJUEN-SSDOTTSWSA-N	2	0	183.259	-1.045	10	30		AAEERP
C[N+](C)(C)[C@H](CN)C(N)=O	238485803	573726322	/nfs/dbraw/zinc/72/63/22/573726322.db2.gz	XWJPFXQOLYOKJU-RXMQYKEDSA-O	2	0	146.214	-1.495	10	30		AAEERP
N[NH+]=C(N)[C@H]1C[NH+]2CCN1CC2	86993753	573727151	/nfs/dbraw/zinc/72/71/51/573727151.db2.gz	XVDIYWNFHDMPAO-ZCFIWIBFSA-N	2	0	169.232	-1.783	10	30		AAEERP
N[NH+]=C(N)[C@@H]1C[NH+]2CCN1CC2	86993756	573729929	/nfs/dbraw/zinc/72/99/29/573729929.db2.gz	XVDIYWNFHDMPAO-LURJTMIESA-N	2	0	169.232	-1.783	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])SCCC(N)=O	215762006	573732983	/nfs/dbraw/zinc/73/29/83/573732983.db2.gz	WEYKOVOCZRNCPQ-UHFFFAOYSA-N	2	0	189.244	-1.197	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])SC[C@@H](O)CO	215757882	573735749	/nfs/dbraw/zinc/73/57/49/573735749.db2.gz	BHOLBOVPQKYRJK-VKHMYHEASA-N	2	0	192.244	-1.719	10	30		AAEERP
C[C@H](SC(=[NH2+])NC(N)=[NH2+])C(N)=O	215771915	573743430	/nfs/dbraw/zinc/74/34/30/573743430.db2.gz	LGPMRIMPTYDPDA-REOHCLBHSA-N	2	0	189.244	-1.198	10	30		AAEERP
CN(CC1C[NH+](C)C1)C(=O)C#CC[NH3+]	717569615	573887374	/nfs/dbraw/zinc/88/73/74/573887374.db2.gz	ZOZCFZZXPANSEO-UHFFFAOYSA-N	2	0	195.266	-1.032	10	30		AAEERP
NN/C=[NH+]/CCC[C@H]([NH3+])C(N)=O	205359893	573894096	/nfs/dbraw/zinc/89/40/96/573894096.db2.gz	YYUSUFBTGKCPPC-YFKPBYRVSA-N	2	0	173.220	-1.929	10	30		AAEERP
C[N@@H+]1CC[C@@H](CNC(N)=[NH+]N)C1	84864416	573921482	/nfs/dbraw/zinc/92/14/82/573921482.db2.gz	MNAUVQRZENAALR-LURJTMIESA-N	2	0	171.248	-1.284	10	30		AAEERP
C1[NH2+]CC12OC21C[NH2+]C1	39132026	166109550	/nfs/dbraw/zinc/10/95/50/166109550.db2.gz	NGFPULVTLMFBCH-UHFFFAOYSA-N	2	0	126.159	-1.299	10	30		AAEERP
CC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+]	14951867	166229868	/nfs/dbraw/zinc/22/98/68/166229868.db2.gz	MXWHMTNPTTVWDM-LKCHQCAESA-N	2	0	184.207	-2.105	10	30	in-vitro	AAEERP
CC(=NNC(N)=[NH2+])C(C)=NNC(N)=[NH2+]	17002993	166231544	/nfs/dbraw/zinc/23/15/44/166231544.db2.gz	QCPPROTWPVZXKL-HMMKTVFPSA-N	2	0	198.234	-1.296	10	30		AAEERP
COC(=O)CCNC(=[NH2+])C(N)=[NH2+]	28246045	168085048	/nfs/dbraw/zinc/08/50/48/168085048.db2.gz	PKLKZMNKRYUEEU-UHFFFAOYSA-N	2	0	172.188	-1.157	10	30		AAEERP
N#CCCNC(=O)C[NH2+]CCC[NH3+]	51355793	169094337	/nfs/dbraw/zinc/09/43/37/169094337.db2.gz	IKGYOIDWSBEKMP-UHFFFAOYSA-N	2	0	184.243	-1.045	10	30		AAEERP
N#CCNC(=O)C[NH2+]CCC[NH3+]	51355794	169096883	/nfs/dbraw/zinc/09/68/83/169096883.db2.gz	JVELOKAETAMVEU-UHFFFAOYSA-N	2	0	170.216	-1.435	10	30		AAEERP
N[NH+]=C(N)CCC(N)=[NH+]N	4203862	169134120	/nfs/dbraw/zinc/13/41/20/169134120.db2.gz	XXZUQGYMQSUQHF-UHFFFAOYSA-N	2	0	144.182	-1.772	10	30		AAEERP
N[NH+]=C(N)CC(N)=[NH+]N	4203861	169134467	/nfs/dbraw/zinc/13/44/67/169134467.db2.gz	AODDEVXWEVDOJH-UHFFFAOYSA-N	2	0	130.155	-2.162	10	30		AAEERP
N[NH+]=C(N)N1CC[NH2+]CC1	39079123	169134789	/nfs/dbraw/zinc/13/47/89/169134789.db2.gz	USAOHVMSBYKFFK-UHFFFAOYSA-N	2	0	143.194	-1.920	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCCO	34133547	169137363	/nfs/dbraw/zinc/13/73/63/169137363.db2.gz	XDHJUHMPLHSWKN-UHFFFAOYSA-N	2	0	145.166	-2.224	10	30		AAEERP
NC(=[NH2+])N=NCC[NH3+]	4759076	169137662	/nfs/dbraw/zinc/13/76/62/169137662.db2.gz	ILWWADZLDULNIR-FARCUNLSSA-N	2	0	115.140	-1.586	10	30		AAEERP
NC(=[NH2+])N=NCCCN=NC(N)=[NH2+]	95787183	169137729	/nfs/dbraw/zinc/13/77/29/169137729.db2.gz	PYWCBNBYRHAQPT-NXOFHUPFSA-N	2	0	184.207	-1.686	10	30		AAEERP
NC(=[NH2+])NN=CC=NNC(N)=[NH2+]	16969657	169138415	/nfs/dbraw/zinc/13/84/15/169138415.db2.gz	JCJMVSDVPRRNSU-UVEKSMONSA-N	2	0	170.180	-2.076	10	30		AAEERP
[NH2+]=C(NO)NCCC[NH3+]	12504205	169179571	/nfs/dbraw/zinc/17/95/71/169179571.db2.gz	HYBLXYGPQAIGPY-UHFFFAOYSA-N	2	0	132.167	-1.371	10	30	in-vivo	AAEERP
[NH3+]CCCC[C@@H]([NH3+])C(=O)NO	4507540	169181882	/nfs/dbraw/zinc/18/18/82/169181882.db2.gz	NZWPVDFOIUKVSJ-RXMQYKEDSA-N	2	0	161.205	-1.052	10	30		AAEERP
[NH3+][C@H]1CN[C@@H](C=O)C1	72266179	169277010	/nfs/dbraw/zinc/27/70/10/169277010.db2.gz	MGZJPEYBWNQUHM-RFZPGFLSSA-N	2	0	114.148	-1.126	10	30		AAEERP
[NH3+][C@H]1CN[C@H](C=O)C1	72266177	169277638	/nfs/dbraw/zinc/27/76/38/169277638.db2.gz	MGZJPEYBWNQUHM-UHNVWZDZSA-N	2	0	114.148	-1.126	10	30		AAEERP
CC(=CCN[NH+]=C(N)N)N=NC(N)=[NH2+]	1688395	171000913	/nfs/dbraw/zinc/00/09/13/171000913.db2.gz	HEDGDGRUKPEUIH-MHSBMHLCSA-N	2	0	198.234	-1.653	10	30		AAEERP
C[C@@H]1COCCN1C(=[NH2+])NC(N)=[NH2+]	215534958	344389685	/nfs/dbraw/zinc/38/96/85/344389685.db2.gz	LPDGOYXJXLMCLW-RXMQYKEDSA-N	2	0	185.231	-1.085	10	30		AAEERP
N#C[C@H]1CN(C(=[NH2+])NC(N)=[NH2+])CCO1	216098833	344394816	/nfs/dbraw/zinc/39/48/16/344394816.db2.gz	JXHOVPDSKXKLMY-YFKPBYRVSA-N	2	0	196.214	-1.581	10	30		AAEERP
C[NH+]1CC(CNC(N)=[NH2+])C1	221775256	344445645	/nfs/dbraw/zinc/44/56/45/344445645.db2.gz	CGGLPRNBVZGZDL-UHFFFAOYSA-N	2	0	142.206	-1.179	10	30		AAEERP
N[NH+]=C(N)NCCC[NH3+]	306443260	345303838	/nfs/dbraw/zinc/30/38/38/345303838.db2.gz	QBRIHZRKWFATPZ-UHFFFAOYSA-N	2	0	131.183	-1.887	10	30		AAEERP
CN(C(N)=[NH+]N)[C@@H]1CC[N@H+](C)C1	306890303	345687112	/nfs/dbraw/zinc/68/71/12/345687112.db2.gz	YPHQNKPBKHQUNR-ZCFIWIBFSA-N	2	0	171.248	-1.189	10	30		AAEERP
NC(N)=[NH+]OCCC[NH3+]	5113445	290727227	/nfs/dbraw/zinc/72/72/27/290727227.db2.gz	JGMONYLSKFKAJN-UHFFFAOYSA-N	2	0	132.167	-1.460	10	30	endogenous,in-man	AAEERP
NCCNC(=[NH2+])NC(N)=[NH2+]	33937579	343107739	/nfs/dbraw/zinc/10/77/39/343107739.db2.gz	CTXFBCDCSUDHIJ-UHFFFAOYSA-N	2	0	144.182	-2.257	10	30		AAEERP
C[NH+](C)CCN/C(N)=[NH+]/O	52833104	343309319	/nfs/dbraw/zinc/30/93/19/343309319.db2.gz	PETXIPRRHBOBEW-UHFFFAOYSA-N	2	0	146.194	-1.159	10	30		AAEERP
C[N@@H+]1CC[C@@H](N/C(N)=[NH+]/O)C1	52834426	343310496	/nfs/dbraw/zinc/31/04/96/343310496.db2.gz	QWKMVCDEYRJDCP-RXMQYKEDSA-N	2	0	158.205	-1.016	10	30		AAEERP
C[N@@H+]1CC[C@H](N/C(N)=[NH+]/O)C1	52834425	343310619	/nfs/dbraw/zinc/31/06/19/343310619.db2.gz	QWKMVCDEYRJDCP-YFKPBYRVSA-N	2	0	158.205	-1.016	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC1CCOCC1	59538213	343345430	/nfs/dbraw/zinc/34/54/30/343345430.db2.gz	JJQRDISOJWXZNW-UHFFFAOYSA-N	2	0	185.231	-1.247	10	30		AAEERP
C[C@@H](O)CNC(=[NH2+])NC(N)=[NH2+]	59537910	343345482	/nfs/dbraw/zinc/34/54/82/343345482.db2.gz	JJPVHEOMHDYTBL-GSVOUGTGSA-N	2	0	159.193	-2.045	10	30		AAEERP
[NH3+]CC#CC#CC[NH3+]	104568550	343732896	/nfs/dbraw/zinc/73/28/96/343732896.db2.gz	AIYPMVLGZIAKRM-UHFFFAOYSA-N	2	0	108.144	-1.089	10	30		AAEERP
C#CC[C@@H]([NH3+])C(=O)N1CC[NH2+]CC1	128243147	343827142	/nfs/dbraw/zinc/82/71/42/343827142.db2.gz	USOTWWYOSHTHNN-MRVPVSSYSA-N	2	0	181.239	-1.231	10	30		AAEERP
C#CC[C@H]([NH3+])C(=O)N1CC[NH2+]CC1	128242951	343827163	/nfs/dbraw/zinc/82/71/63/343827163.db2.gz	USOTWWYOSHTHNN-QMMMGPOBSA-N	2	0	181.239	-1.231	10	30		AAEERP
CN1CC[N@H+](C)C[C@H]1CC(N)=[NH+]N	149773708	344070649	/nfs/dbraw/zinc/07/06/49/344070649.db2.gz	PCVNWBOYCUYGKK-SSDOTTSWSA-N	2	0	185.275	-1.147	10	30		AAEERP
CN1CCN(N/C(N)=N/O)CC1	150307876	344079730	/nfs/dbraw/zinc/07/97/30/344079730.db2.gz	JSSCJPVFRFKXQP-UHFFFAOYSA-N	2	0	173.220	-1.558	10	30		AAEERP
CNC(NC[C@H]1CC[N@H+](C)C1)=[NH+]N	164654600	344248947	/nfs/dbraw/zinc/24/89/47/344248947.db2.gz	XXZMCBNYGHMHCC-SSDOTTSWSA-N	2	0	185.275	-1.023	10	30		AAEERP
CNC(NC[C@@H]1CC[N@H+](C)C1)=[NH+]N	164654485	344248959	/nfs/dbraw/zinc/24/89/59/344248959.db2.gz	XXZMCBNYGHMHCC-ZETCQYMHSA-N	2	0	185.275	-1.023	10	30		AAEERP
C[C@@H]1CN(C(=[NH2+])NC(N)=[NH2+])CCO1	215531010	344389690	/nfs/dbraw/zinc/38/96/90/344389690.db2.gz	OVEIMTONFTWOGO-RXMQYKEDSA-N	2	0	185.231	-1.085	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N1CCNC(=O)C1	215531694	344389735	/nfs/dbraw/zinc/38/97/35/344389735.db2.gz	PMQKSIJOCNFGTN-UHFFFAOYSA-N	2	0	184.203	-2.374	10	30		AAEERP
C[C@H]1COCCN1C(=[NH2+])NC(N)=[NH2+]	215534912	344389788	/nfs/dbraw/zinc/38/97/88/344389788.db2.gz	LPDGOYXJXLMCLW-YFKPBYRVSA-N	2	0	185.231	-1.085	10	30		AAEERP
C[C@H]1CN(C(=[NH2+])NC(N)=[NH2+])CCO1	215531047	344389792	/nfs/dbraw/zinc/38/97/92/344389792.db2.gz	OVEIMTONFTWOGO-YFKPBYRVSA-N	2	0	185.231	-1.085	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCc1nnc[nH]1	215552575	344389994	/nfs/dbraw/zinc/38/99/94/344389994.db2.gz	ZKOUJYFQGAAUJE-UHFFFAOYSA-N	2	0	182.191	-2.107	10	30		AAEERP
CNC(=O)CNC(=[NH2+])NC(N)=[NH2+]	215553292	344390079	/nfs/dbraw/zinc/39/00/79/344390079.db2.gz	XOSBQRRWCYNSON-UHFFFAOYSA-N	2	0	172.192	-2.680	10	30		AAEERP
COC[C@@H](C)NC(=[NH2+])NC(N)=[NH2+]	215545581	344390107	/nfs/dbraw/zinc/39/01/07/344390107.db2.gz	SNKAJNJWXSWBLK-SCSAIBSYSA-N	2	0	173.220	-1.391	10	30		AAEERP
CN(C)C(=O)CNC(=[NH2+])NC(N)=[NH2+]	215553224	344390143	/nfs/dbraw/zinc/39/01/43/344390143.db2.gz	RXWNVMMCNFISID-UHFFFAOYSA-N	2	0	186.219	-2.337	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCC(N)=O	215547540	344390158	/nfs/dbraw/zinc/39/01/58/344390158.db2.gz	OGFZAFMTZKSWIL-UHFFFAOYSA-N	2	0	158.165	-2.940	10	30		AAEERP
C[NH+]1CCC(NC(=[NH2+])NC(N)=[NH2+])CC1	215553554	344390161	/nfs/dbraw/zinc/39/01/61/344390161.db2.gz	NUVACKQIDBXHDN-UHFFFAOYSA-N	2	0	198.274	-1.331	10	30		AAEERP
COC[C@H](C)NC(=[NH2+])NC(N)=[NH2+]	215545539	344390264	/nfs/dbraw/zinc/39/02/64/344390264.db2.gz	SNKAJNJWXSWBLK-BYPYZUCNSA-N	2	0	173.220	-1.391	10	30		AAEERP
CC[C@@](C)(CO)NC(=[NH2+])NC(N)=[NH2+]	215769042	344391866	/nfs/dbraw/zinc/39/18/66/344391866.db2.gz	OYCZIFSVHSKODY-ZETCQYMHSA-N	2	0	187.247	-1.265	10	30		AAEERP
CC[C@](C)(CO)NC(=[NH2+])NC(N)=[NH2+]	215769096	344391899	/nfs/dbraw/zinc/39/18/99/344391899.db2.gz	OYCZIFSVHSKODY-SSDOTTSWSA-N	2	0	187.247	-1.265	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCc1ncc[nH]1	215768970	344392064	/nfs/dbraw/zinc/39/20/64/344392064.db2.gz	NVUDOOKRRMJNDI-UHFFFAOYSA-N	2	0	181.203	-1.502	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC1(CO)CCCC1	215768103	344392273	/nfs/dbraw/zinc/39/22/73/344392273.db2.gz	OFQSEDDJQHWUBY-UHFFFAOYSA-N	2	0	199.258	-1.120	10	30		AAEERP
C#CC(C)(C)NC(=[NH2+])NC(N)=[NH2+]	215768798	344392300	/nfs/dbraw/zinc/39/23/00/344392300.db2.gz	JXVSKHYDZPFNBE-UHFFFAOYSA-N	2	0	167.216	-1.014	10	30		AAEERP
CN1CCC[C@H](NC(=[NH2+])NC(N)=[NH2+])C1	215785389	344392494	/nfs/dbraw/zinc/39/24/94/344392494.db2.gz	PJTKASJEIYKABL-LURJTMIESA-N	2	0	198.274	-1.331	10	30		AAEERP
CC(C)(NC(=[NH2+])NC(N)=[NH2+])C(N)=O	215809168	344392627	/nfs/dbraw/zinc/39/26/27/344392627.db2.gz	BGWSHANBRBJWHN-UHFFFAOYSA-N	2	0	186.219	-2.162	10	30		AAEERP
CN1CCC[C@@H](NC(=[NH2+])NC(N)=[NH2+])C1	215785434	344392926	/nfs/dbraw/zinc/39/29/26/344392926.db2.gz	PJTKASJEIYKABL-ZCFIWIBFSA-N	2	0	198.274	-1.331	10	30		AAEERP
C#CCCNC(=[NH2+])NC(N)=[NH2+]	215790446	344392816	/nfs/dbraw/zinc/39/28/16/344392816.db2.gz	NEVOTURTBNKXAN-UHFFFAOYSA-N	2	0	153.189	-1.402	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N[C@H]1CCOC1	215838747	344393091	/nfs/dbraw/zinc/39/30/91/344393091.db2.gz	JCINOHOGGMVUSZ-BYPYZUCNSA-N	2	0	171.204	-1.637	10	30		AAEERP
C[C@@](O)(CO)CNC(=[NH2+])NC(N)=[NH2+]	215838254	344393114	/nfs/dbraw/zinc/39/31/14/344393114.db2.gz	WPRITOPFLRNHHU-LURJTMIESA-N	2	0	189.219	-2.682	10	30		AAEERP
C[C@H]1OCC[C@H]1NC(=[NH2+])NC(N)=[NH2+]	215838883	344393117	/nfs/dbraw/zinc/39/31/17/344393117.db2.gz	WZCNLQSFGBSYOZ-RFZPGFLSSA-N	2	0	185.231	-1.248	10	30		AAEERP
C[C@@H]1OCC[C@@H]1NC(=[NH2+])NC(N)=[NH2+]	215839028	344393121	/nfs/dbraw/zinc/39/31/21/344393121.db2.gz	WZCNLQSFGBSYOZ-WHFBIAKZSA-N	2	0	185.231	-1.248	10	30		AAEERP
C[C@](O)(CO)CNC(=[NH2+])NC(N)=[NH2+]	215838207	344393147	/nfs/dbraw/zinc/39/31/47/344393147.db2.gz	WPRITOPFLRNHHU-ZCFIWIBFSA-N	2	0	189.219	-2.682	10	30		AAEERP
C[C@@H]1OCC[C@H]1NC(=[NH2+])NC(N)=[NH2+]	215838931	344393239	/nfs/dbraw/zinc/39/32/39/344393239.db2.gz	WZCNLQSFGBSYOZ-CRCLSJGQSA-N	2	0	185.231	-1.248	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N[C@@H]1CCOC1	215838706	344393317	/nfs/dbraw/zinc/39/33/17/344393317.db2.gz	JCINOHOGGMVUSZ-SCSAIBSYSA-N	2	0	171.204	-1.637	10	30		AAEERP
C[C@H]1OCC[C@@H]1NC(=[NH2+])NC(N)=[NH2+]	215838977	344393343	/nfs/dbraw/zinc/39/33/43/344393343.db2.gz	WZCNLQSFGBSYOZ-UHNVWZDZSA-N	2	0	185.231	-1.248	10	30		AAEERP
CC(C)(CO)NC(=[NH2+])NC(N)=[NH2+]	215877598	344393482	/nfs/dbraw/zinc/39/34/82/344393482.db2.gz	ZLKNHHMQGBYBLP-UHFFFAOYSA-N	2	0	173.220	-1.655	10	30		AAEERP
C[C@H](CO)NC(=[NH2+])NC(N)=[NH2+]	215877539	344393493	/nfs/dbraw/zinc/39/34/93/344393493.db2.gz	XKWFYHYQYISMFZ-GSVOUGTGSA-N	2	0	159.193	-2.045	10	30		AAEERP
CN(C(=[NH2+])NC(N)=[NH2+])[C@H]1CCOC1	215861728	344393496	/nfs/dbraw/zinc/39/34/96/344393496.db2.gz	RYNBMAFKCCLINN-YFKPBYRVSA-N	2	0	185.231	-1.085	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCC[NH+]1CCCC1	215900178	344393499	/nfs/dbraw/zinc/39/34/99/344393499.db2.gz	OSPLDWRDPRJQQX-UHFFFAOYSA-N	3	0	198.274	-1.330	10	30		AAEERP
CN(C(=[NH2+])NC(N)=[NH2+])[C@@H]1CCOC1	215861683	344393508	/nfs/dbraw/zinc/39/35/08/344393508.db2.gz	RYNBMAFKCCLINN-RXMQYKEDSA-N	2	0	185.231	-1.085	10	30		AAEERP
COC(=O)[C@H](C)NC(=[NH2+])NC(N)=[NH2+]	215898500	344393511	/nfs/dbraw/zinc/39/35/11/344393511.db2.gz	ZVTXIVKUGDQTKZ-VKHMYHEASA-N	2	0	187.203	-1.864	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCCn1cccn1	215880471	344393546	/nfs/dbraw/zinc/39/35/46/344393546.db2.gz	PGCSNAMVEUWKNI-UHFFFAOYSA-N	2	0	195.230	-1.529	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCc1cn[nH]c1	215878497	344393590	/nfs/dbraw/zinc/39/35/90/344393590.db2.gz	NEOKQWIWVTXVKH-UHFFFAOYSA-N	2	0	181.203	-1.502	10	30		AAEERP
COC(=O)[C@@H](C)NC(=[NH2+])NC(N)=[NH2+]	215898546	344393592	/nfs/dbraw/zinc/39/35/92/344393592.db2.gz	ZVTXIVKUGDQTKZ-GSVOUGTGSA-N	2	0	187.203	-1.864	10	30		AAEERP
C[C@@H](CO)NC(=[NH2+])NC(N)=[NH2+]	215877493	344393599	/nfs/dbraw/zinc/39/35/99/344393599.db2.gz	XKWFYHYQYISMFZ-VKHMYHEASA-N	2	0	159.193	-2.045	10	30		AAEERP
CN1CC[C@H](NC(=[NH2+])NC(N)=[NH2+])C1	215857195	344393677	/nfs/dbraw/zinc/39/36/77/344393677.db2.gz	AZHUPNCWJQGUJT-YFKPBYRVSA-N	2	0	184.247	-1.721	10	30		AAEERP
CN1CC[C@@H](NC(=[NH2+])NC(N)=[NH2+])C1	215857245	344393786	/nfs/dbraw/zinc/39/37/86/344393786.db2.gz	AZHUPNCWJQGUJT-RXMQYKEDSA-N	2	0	184.247	-1.721	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCc1ccon1	215952745	344393910	/nfs/dbraw/zinc/39/39/10/344393910.db2.gz	ZOWAIVRUCAHOGQ-UHFFFAOYSA-N	2	0	182.187	-1.237	10	30		AAEERP
CN(C)[NH+]=C(N)NC(N)=[NH2+]	215953089	344393955	/nfs/dbraw/zinc/39/39/55/344393955.db2.gz	KHYCSJZWGQWLSI-UHFFFAOYSA-N	2	0	144.182	-1.949	10	30		AAEERP
C#CCNC(=[NH2+])NC(N)=[NH2+]	215948990	344393968	/nfs/dbraw/zinc/39/39/68/344393968.db2.gz	HKEVIDMNIIAWKM-UHFFFAOYSA-N	2	0	139.162	-1.792	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCc1cc[nH]n1	215998499	344394341	/nfs/dbraw/zinc/39/43/41/344394341.db2.gz	JKVLRYWHQFFOJB-UHFFFAOYSA-N	2	0	181.203	-1.502	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCC(F)F	216099082	344394470	/nfs/dbraw/zinc/39/44/70/344394470.db2.gz	ABRCWQWURRBRJH-UHFFFAOYSA-N	2	0	165.147	-1.160	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC[C@H]1CCOC1	216080251	344394477	/nfs/dbraw/zinc/39/44/77/344394477.db2.gz	FVQKEDBVHUKESS-RXMQYKEDSA-N	2	0	185.231	-1.389	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N[C@@H]1CCCC[C@H]1O	216061303	344394528	/nfs/dbraw/zinc/39/45/28/344394528.db2.gz	JKZMYKSYZGNIJG-PHDIDXHHSA-N	2	0	199.258	-1.122	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N1CCCOCC1	216083290	344394552	/nfs/dbraw/zinc/39/45/52/344394552.db2.gz	WCGFKIVAFLDMDB-UHFFFAOYSA-N	2	0	185.231	-1.083	10	30		AAEERP
CNC(=O)[C@@H](C)NC(=[NH2+])NC(N)=[NH2+]	216045762	344394575	/nfs/dbraw/zinc/39/45/75/344394575.db2.gz	DSKVQQVZFHJXLF-GSVOUGTGSA-N	2	0	186.219	-2.291	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N[C@H]1CCCC[C@@H]1O	216061349	344394648	/nfs/dbraw/zinc/39/46/48/344394648.db2.gz	JKZMYKSYZGNIJG-WDSKDSINSA-N	2	0	199.258	-1.122	10	30		AAEERP
CC[C@](C)(O)CNC(=[NH2+])NC(N)=[NH2+]	216046877	344394668	/nfs/dbraw/zinc/39/46/68/344394668.db2.gz	KKQIZFRVLXAABM-ZETCQYMHSA-N	2	0	187.247	-1.265	10	30		AAEERP
CNC(=O)[C@H](C)NC(=[NH2+])NC(N)=[NH2+]	216045717	344394687	/nfs/dbraw/zinc/39/46/87/344394687.db2.gz	DSKVQQVZFHJXLF-VKHMYHEASA-N	2	0	186.219	-2.291	10	30		AAEERP
C[C@@H](NC(=[NH2+])NC(N)=[NH2+])C(N)=O	216041892	344394726	/nfs/dbraw/zinc/39/47/26/344394726.db2.gz	RIASSMLCURUINZ-UWTATZPHSA-N	2	0	172.192	-2.552	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC[C@@H]1CCOC1	216080199	344394728	/nfs/dbraw/zinc/39/47/28/344394728.db2.gz	FVQKEDBVHUKESS-YFKPBYRVSA-N	2	0	185.231	-1.389	10	30		AAEERP
CSCCNC(=[NH2+])NC(N)=[NH2+]	216046710	344394730	/nfs/dbraw/zinc/39/47/30/344394730.db2.gz	BARBMNHEFBTKBW-UHFFFAOYSA-N	2	0	175.261	-1.063	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N[C@@H]1CCCC[C@@H]1O	216061253	344394740	/nfs/dbraw/zinc/39/47/40/344394740.db2.gz	JKZMYKSYZGNIJG-RITPCOANSA-N	2	0	199.258	-1.122	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCC1CC(O)C1	216098620	344394745	/nfs/dbraw/zinc/39/47/45/344394745.db2.gz	SEJFXMPISUDDOG-UHFFFAOYSA-N	2	0	185.231	-1.655	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCC1(O)CCCC1	216065142	344394748	/nfs/dbraw/zinc/39/47/48/344394748.db2.gz	OHFRDWQWHCJHDK-UHFFFAOYSA-N	2	0	199.258	-1.120	10	30		AAEERP
CC[C@@](C)(O)CNC(=[NH2+])NC(N)=[NH2+]	216046930	344394750	/nfs/dbraw/zinc/39/47/50/344394750.db2.gz	KKQIZFRVLXAABM-SSDOTTSWSA-N	2	0	187.247	-1.265	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N1CC(=O)NC(=O)C1	216098678	344394753	/nfs/dbraw/zinc/39/47/53/344394753.db2.gz	XYNGOWSRVFBIPE-UHFFFAOYSA-N	2	0	198.186	-2.847	10	30		AAEERP
N#C[C@@H]1CN(C(=[NH2+])NC(N)=[NH2+])CCO1	216098796	344394768	/nfs/dbraw/zinc/39/47/68/344394768.db2.gz	JXHOVPDSKXKLMY-RXMQYKEDSA-N	2	0	196.214	-1.581	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N[C@H]1CCCC[C@H]1O	216061401	344394771	/nfs/dbraw/zinc/39/47/71/344394771.db2.gz	JKZMYKSYZGNIJG-NTSWFWBYSA-N	2	0	199.258	-1.122	10	30		AAEERP
C[C@H](NC(=[NH2+])NC(N)=[NH2+])C(N)=O	216041843	344394821	/nfs/dbraw/zinc/39/48/21/344394821.db2.gz	RIASSMLCURUINZ-REOHCLBHSA-N	2	0	172.192	-2.552	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC1CC(O)C1	216084337	344394828	/nfs/dbraw/zinc/39/48/28/344394828.db2.gz	XWYFFOUKJXDKSV-UHFFFAOYSA-N	2	0	171.204	-1.902	10	30		AAEERP
C[N@@H+]1CCC[C@H]1CNC(N)=[NH+]N	226060247	344491406	/nfs/dbraw/zinc/49/14/06/344491406.db2.gz	AHFONKNEQPAGGT-LURJTMIESA-N	2	0	171.248	-1.141	10	30		AAEERP
CN1CC[N@H+](C)C[C@@H]1C(N)=[NH+]N	226078352	344491806	/nfs/dbraw/zinc/49/18/06/344491806.db2.gz	FBTKUYCXRJZOHN-ZCFIWIBFSA-N	2	0	171.248	-1.537	10	30		AAEERP
CN1CCC[N@H+](C)C[C@@H]1C(N)=[NH+]N	227689868	344545054	/nfs/dbraw/zinc/54/50/54/344545054.db2.gz	JSZCITJIFXTAMA-SSDOTTSWSA-N	2	0	185.275	-1.147	10	30		AAEERP
CN1CC[N@H+](C)C[C@@H]1CC(N)=[NH+]N	228107705	344557783	/nfs/dbraw/zinc/55/77/83/344557783.db2.gz	PCVNWBOYCUYGKK-ZETCQYMHSA-N	2	0	185.275	-1.147	10	30		AAEERP
C#CC(=O)NC(C[NH3+])C[NH3+]	306279483	345165626	/nfs/dbraw/zinc/16/56/26/345165626.db2.gz	SGUZKDFWZBISBH-UHFFFAOYSA-N	2	0	141.174	-1.978	10	30		AAEERP
N[NH+]=C(N)[C@@H]1C[N@H+]2CCCN1CC2	306657349	345523109	/nfs/dbraw/zinc/52/31/09/345523109.db2.gz	MTMOTLQWVFKTPR-ZETCQYMHSA-N	2	0	183.259	-1.393	10	30		AAEERP
N[NH+]=C(N)[C@H]1C[N@H+]2CCCN1CC2	306657347	345523385	/nfs/dbraw/zinc/52/33/85/345523385.db2.gz	MTMOTLQWVFKTPR-SSDOTTSWSA-N	2	0	183.259	-1.393	10	30		AAEERP
C[NH+](C)[C@H]1[C@@H]2CN(C(N)=[NH+]N)C[C@@H]21	306664778	345528465	/nfs/dbraw/zinc/52/84/65/345528465.db2.gz	SHIDJOFUBJCLNG-ZMONIFLSSA-N	2	0	183.259	-1.333	10	30		AAEERP
CNC(NCC1C[NH+](C)C1)=[NH+]N	306700728	345555268	/nfs/dbraw/zinc/55/52/68/345555268.db2.gz	DWTMVFQNHUKCHK-UHFFFAOYSA-N	2	0	171.248	-1.413	10	30		AAEERP
CC[N@@H+]1CC[C@H](NC(N)=[NH+]N)C1	306889714	345686138	/nfs/dbraw/zinc/68/61/38/345686138.db2.gz	XSTUOHVERKWIQM-LURJTMIESA-N	2	0	171.248	-1.141	10	30		AAEERP
CC[N@@H+]1CC[C@@H](NC(N)=[NH+]N)C1	306889715	345686260	/nfs/dbraw/zinc/68/62/60/345686260.db2.gz	XSTUOHVERKWIQM-ZCFIWIBFSA-N	2	0	171.248	-1.141	10	30		AAEERP
CN(C(N)=[NH+]N)[C@H]1CC[N@H+](C)C1	306890302	345687241	/nfs/dbraw/zinc/68/72/41/345687241.db2.gz	YPHQNKPBKHQUNR-LURJTMIESA-N	2	0	171.248	-1.189	10	30		AAEERP
C[NH+]1CC2(CCN(C(N)=[NH+]N)C2)C1	306978774	345731274	/nfs/dbraw/zinc/73/12/74/345731274.db2.gz	FHKQEEPHSLTLGX-UHFFFAOYSA-N	2	0	183.259	-1.188	10	30		AAEERP
C[NH+]1CC(CN/C(N)=[NH+]/O)C1	307051605	345780268	/nfs/dbraw/zinc/78/02/68/345780268.db2.gz	SSPYPGXGMAPHAS-UHFFFAOYSA-N	2	0	158.205	-1.159	10	30		AAEERP
C[NH+]1CC(CNC(N)=[NH+]N)C1	307243456	345917848	/nfs/dbraw/zinc/91/78/48/345917848.db2.gz	SUJFNLXRLPUMKZ-UHFFFAOYSA-N	2	0	157.221	-1.674	10	30		AAEERP
C[NH+](C)CC1CN(C(N)=[NH+]N)C1	307251176	345923156	/nfs/dbraw/zinc/92/31/56/345923156.db2.gz	QHDZGTIFEJVWCD-UHFFFAOYSA-N	2	0	171.248	-1.332	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC[C@H]1CCC(=O)N1	216024905	351787240	/nfs/dbraw/zinc/78/72/40/351787240.db2.gz	AJKCKSRDZOQOSZ-SCSAIBSYSA-N	2	0	198.230	-2.147	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC[C@@H]1CCC(=O)N1	216024860	351786943	/nfs/dbraw/zinc/78/69/43/351786943.db2.gz	AJKCKSRDZOQOSZ-BYPYZUCNSA-N	2	0	198.230	-2.147	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC[C@@H]1CCC[C@H]1O	216025477	351786965	/nfs/dbraw/zinc/78/69/65/351786965.db2.gz	YSMBUIPAQZOLDK-NTSWFWBYSA-N	2	0	199.258	-1.265	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N[C@H]1CCCOC1	216000717	351786971	/nfs/dbraw/zinc/78/69/71/351786971.db2.gz	ACNPJQOUVMXWQS-YFKPBYRVSA-N	2	0	185.231	-1.247	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N[C@@H]1CCCOC1	216000762	351786995	/nfs/dbraw/zinc/78/69/95/351786995.db2.gz	ACNPJQOUVMXWQS-RXMQYKEDSA-N	2	0	185.231	-1.247	10	30		AAEERP
CC(C)(O)CNC(=[NH2+])NC(N)=[NH2+]	216025259	351787156	/nfs/dbraw/zinc/78/71/56/351787156.db2.gz	LDUJVEDHJCLEER-UHFFFAOYSA-N	2	0	173.220	-1.655	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC[C@H]1CCC[C@H]1O	216025434	351787208	/nfs/dbraw/zinc/78/72/08/351787208.db2.gz	YSMBUIPAQZOLDK-PHDIDXHHSA-N	2	0	199.258	-1.265	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC[C@@H]1CCC[C@@H]1O	216025563	351787263	/nfs/dbraw/zinc/78/72/63/351787263.db2.gz	YSMBUIPAQZOLDK-WDSKDSINSA-N	2	0	199.258	-1.265	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NC[C@H]1CCC[C@@H]1O	216025521	351787308	/nfs/dbraw/zinc/78/73/08/351787308.db2.gz	YSMBUIPAQZOLDK-RITPCOANSA-N	2	0	199.258	-1.265	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])N1CCC(O)CC1	216023249	351787321	/nfs/dbraw/zinc/78/73/21/351787321.db2.gz	YKWJERMFAYRERK-UHFFFAOYSA-N	2	0	185.231	-1.349	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])NCc1c[nH]cn1	215979080	375416954	/nfs/dbraw/zinc/41/69/54/375416954.db2.gz	MUZXRVZQPDIBLA-UHFFFAOYSA-N	2	0	181.203	-1.502	10	30		AAEERP
CC#CC(=O)NC(C[NH3+])C[NH3+]	307649429	375474433	/nfs/dbraw/zinc/47/44/33/375474433.db2.gz	IIBCYGFIFSXOES-UHFFFAOYSA-N	2	0	155.201	-1.588	10	30		AAEERP
C[NH+](C)[C@H]1CCN(C(N)=[NH+]N)C1	82955870	573328988	/nfs/dbraw/zinc/32/89/88/573328988.db2.gz	SFXMMCQDZSXXLD-LURJTMIESA-N	2	0	171.248	-1.189	10	30		AAEERP
C[NH+](C)[C@@H]1CCN(C(N)=[NH+]N)C1	82955869	573329168	/nfs/dbraw/zinc/32/91/68/573329168.db2.gz	SFXMMCQDZSXXLD-ZCFIWIBFSA-N	2	0	171.248	-1.189	10	30		AAEERP
CCN1CCO[C@@H](C(N)=[NH+]N)C1	86654314	573537857	/nfs/dbraw/zinc/53/78/57/573537857.db2.gz	NNZGXABEIDGOCT-ZCFIWIBFSA-N	2	0	172.232	-1.062	10	30		AAEERP
N[NH+]=C(N)N1CC[N@@H+]2CCC[C@H]2C1	86932841	573697280	/nfs/dbraw/zinc/69/72/80/573697280.db2.gz	JAGOXBIJSYJUEN-ZETCQYMHSA-N	2	0	183.259	-1.045	10	30		AAEERP
COC[C@H](C)CNC(=[NH2+])NC(N)=[NH2+]	215835399	573754384	/nfs/dbraw/zinc/75/43/84/573754384.db2.gz	CTKPMCCRSVFWFT-RXMQYKEDSA-N	2	0	187.247	-1.143	10	30		AAEERP
C#CC[NH2+]CC(=O)NCCC[NH3+]	86157062	630871058	/nfs/dbraw/zinc/87/10/58/630871058.db2.gz	QUCVQPFBHAZUFO-UHFFFAOYSA-N	2	0	169.228	-1.326	10	30		AAEERP
C=C(C[NH3+])C[N@H+]1CC[C@@](O)(C(N)=O)C1	308482921	573023315	/nfs/dbraw/zinc/02/33/15/573023315.db2.gz	NGPPFHSVJYTABN-VIFPVBQESA-N	2	0	199.254	-1.577	10	30		AAEERP
C[N@@H+]1CCCN(C(N)=[NH+]N)CC1	82955160	573323822	/nfs/dbraw/zinc/32/38/22/573323822.db2.gz	DMBOKJSFUCFITK-UHFFFAOYSA-N	2	0	171.248	-1.188	10	30		AAEERP
CN(CC[NH+](C)C)C(N)=[NH+]N	82955938	573328232	/nfs/dbraw/zinc/32/82/32/573328232.db2.gz	HUWHLGOHAMCDDD-UHFFFAOYSA-N	2	0	159.237	-1.332	10	30		AAEERP
C[C@@H](NC(N)=[NH2+])[C@@H]1C[NH+]=C(N)N1	238408117	573493794	/nfs/dbraw/zinc/49/37/94/573493794.db2.gz	DGBRUGSRLDRZHW-DMTCNVIQSA-N	2	0	170.220	-1.856	10	30		AAEERP
C=CCNC(=O)CNC(C[NH3+])C[NH3+]	308637823	573585709	/nfs/dbraw/zinc/58/57/09/573585709.db2.gz	CXADXUSBMDIZKD-UHFFFAOYSA-N	2	0	186.259	-1.836	10	30		AAEERP
CNC(=[NH2+])NC1=[NH+]CCN1	104602430	573063032	/nfs/dbraw/zinc/06/30/32/573063032.db2.gz	RWNSWTHPGHEHJD-UHFFFAOYSA-N	2	0	141.178	-1.311	10	30		AAEERP
N#CCCNCC[NH2+]CCNCC[NH3+]	22589774	573214997	/nfs/dbraw/zinc/21/49/97/573214997.db2.gz	IHUXKNVDSOLKCH-UHFFFAOYSA-N	2	0	199.302	-1.372	10	30		AAEERP
CCN1CCO[C@H](C(N)=[NH+]N)C1	86654313	573542456	/nfs/dbraw/zinc/54/24/56/573542456.db2.gz	NNZGXABEIDGOCT-LURJTMIESA-N	2	0	172.232	-1.062	10	30		AAEERP
C[C@H](NC(N)=[NH2+])[C@@H]1C[NH+]=C(N)N1	238457858	573648891	/nfs/dbraw/zinc/64/88/91/573648891.db2.gz	DGBRUGSRLDRZHW-IMJSIDKUSA-N	2	0	170.220	-1.856	10	30		AAEERP
NC(=[NH2+])NC(=[NH2+])SC[C@H](O)CO	215757833	573734942	/nfs/dbraw/zinc/73/49/42/573734942.db2.gz	BHOLBOVPQKYRJK-GSVOUGTGSA-N	2	0	192.244	-1.719	10	30		AAEERP
CN(CCNC(=[NH2+])NC(N)=[NH2+])C1CC1	215789860	573745537	/nfs/dbraw/zinc/74/55/37/573745537.db2.gz	BDZCOHFHBSLKFI-UHFFFAOYSA-N	2	0	198.274	-1.331	10	30		AAEERP
CNC(=O)CSC(=[NH2+])NC(N)=[NH2+]	215781078	573747184	/nfs/dbraw/zinc/74/71/84/573747184.db2.gz	UJAXDNORQYNEIM-UHFFFAOYSA-N	2	0	189.244	-1.326	10	30		AAEERP
COC[C@@H](C)CNC(=[NH2+])NC(N)=[NH2+]	215835354	573750005	/nfs/dbraw/zinc/75/00/05/573750005.db2.gz	CTKPMCCRSVFWFT-YFKPBYRVSA-N	2	0	187.247	-1.143	10	30		AAEERP
NC(=[NH2+])NCCCC[C@@H]([NH3+])C(N)=O	214956657	573750295	/nfs/dbraw/zinc/75/02/95/573750295.db2.gz	UVVXOJABNAHVCS-RXMQYKEDSA-N	2	0	187.247	-1.757	10	30		AAEERP
C[N@@H+]1CC[C@H](CNC(N)=[NH+]N)C1	84864414	573924113	/nfs/dbraw/zinc/92/41/13/573924113.db2.gz	MNAUVQRZENAALR-ZCFIWIBFSA-N	2	0	171.248	-1.284	10	30		AAEERP
NC(=[NH2+])NCCC[C@H]([NH3+])C=O	2047411	560186289	/nfs/dbraw/zinc/18/62/89/560186289.db2.gz	QJYRUYURLPTHLR-YFKPBYRVSA-N	2	0	158.205	-1.224	10	30	in-vitro	AAEERP
NC(=[NH2+])NCCC[C@H]([NH3+])CO	5975480	560204076	/nfs/dbraw/zinc/20/40/76/560204076.db2.gz	UFAABHKZLQFLSG-YFKPBYRVSA-N	2	0	160.221	-1.640	10	30	in-vitro	AAEERP
C#CC[C@H]([NH3+])C(=O)NCC[NH3+]	128532585	1169178174	/nfs/dbraw/zinc/17/81/74/1169178174.db2.gz	JFSZRMUBVTZAKE-LURJTMIESA-N	2	0	155.201	-1.588	10	30		AAEERP
C#CC[NH2+]CC(=O)N[C@@H]1C[NH2+]C[C@H]1C	1341000863	1170433288	/nfs/dbraw/zinc/43/32/88/1170433288.db2.gz	VZSOIFHLSXZIAS-RKDXNWHRSA-N	2	0	195.266	-1.067	10	30		AAEERP
C#CC[NH2+]CC(=O)N[C@H]1C[C@@H]([NH3+])C1	1342172103	1170444714	/nfs/dbraw/zinc/44/47/14/1170444714.db2.gz	XWLSUCJSOXEEBR-OCAPTIKFSA-N	2	0	181.239	-1.185	10	30		AAEERP