smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(Cn2nc3c(cc2=O)CC[NH2+]CC3)cc1	ZINC000045254093	175336598	/nfs/dbraw/zinc/33/65/98/175336598.db2.gz	AIPWHVDDZUPBMQ-UHFFFAOYSA-N	1	0	280.331	0.851	1	30		CCEFRO
C=CC1([C@H]([NH3+])C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CCOCC1	ZINC000013648743	581093266	/nfs/dbraw/zinc/09/32/66/581093266.db2.gz	UWVGEVQPNFRAGB-MROQNXINSA-N	1	0	275.352	0.809	1	30		CCEFRO
COc1ccc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc1	ZINC000007739418	170299777	/nfs/dbraw/zinc/29/97/77/170299777.db2.gz	PKNWNJDMSUZQJY-UHFFFAOYSA-O	1	0	286.311	0.720	1	30		CCEFRO
C=CC1([C@H]([NH3+])C(=O)N2[C@@H]3C[C@@H]3C[C@@H]2C#N)CCOCC1	ZINC000169349450	581093349	/nfs/dbraw/zinc/09/33/49/581093349.db2.gz	UWVGEVQPNFRAGB-UMSGYPCISA-N	1	0	275.352	0.809	1	30		CCEFRO
CC(=O)N[C@H](C(=O)NCc1ccccc1)[N+](C)(C)C	ZINC000026494064	717113912	/nfs/dbraw/zinc/11/39/12/717113912.db2.gz	RWJMILLXIZUYBA-ZDUSSCGKSA-O	1	0	264.349	0.471	1	30		CCEFRO
COCC(C)(C)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000040976677	174444716	/nfs/dbraw/zinc/44/47/16/174444716.db2.gz	LSNSQMPRDZZWAS-UWVGGRQHSA-N	1	0	257.309	0.464	1	30		CCEFRO
CCCCCCCCC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169346947	188660347	/nfs/dbraw/zinc/66/03/47/188660347.db2.gz	PMSTUSHNMMAWCI-RYPNDVFKSA-N	1	0	289.416	0.543	1	30		CCEFRO
CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000036159278	581096772	/nfs/dbraw/zinc/09/67/72/581096772.db2.gz	UPZUHYMBTUUPML-TUVASFSCSA-N	1	0	287.400	0.320	1	30		CCEFRO
CCCCCCCC[NH2+][C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169365630	581096934	/nfs/dbraw/zinc/09/69/34/581096934.db2.gz	UPZUHYMBTUUPML-GBJTYRQASA-N	1	0	287.400	0.320	1	30		CCEFRO
CN(C)C(=O)CC[C@@H]1C[NH2+][C@H](C(=O)N2CCC[C@H]2C#N)C1	ZINC000028816234	171576291	/nfs/dbraw/zinc/57/62/91/171576291.db2.gz	AGBIWTMALJDOQZ-AVGNSLFASA-N	1	0	292.383	0.347	1	30		CCEFRO
NC(=S)N/N=C(\C[NH3+])c1cccc([N+](=O)[O-])c1	ZINC000096914170	185128849	/nfs/dbraw/zinc/12/88/49/185128849.db2.gz	FDLSPBGEKFKSGV-XYOKQWHBSA-N	1	0	253.287	0.091	1	30		CCEFRO
O=C(CC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1)NO	ZINC000035275970	172096947	/nfs/dbraw/zinc/09/69/47/172096947.db2.gz	OYNYWGYRYKBILV-LBPRGKRZSA-N	1	0	277.324	0.273	1	30		CCEFRO
N#C[C@H]1CC[C@H](C#N)N1C(=O)C[NH2+]C1(CO)CCCC1	ZINC000038207154	260168985	/nfs/dbraw/zinc/16/89/85/260168985.db2.gz	VZOVKVCGZDERPK-VXGBXAGGSA-N	1	0	276.340	0.288	1	30		CCEFRO
CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000058500277	581096788	/nfs/dbraw/zinc/09/67/88/581096788.db2.gz	UPZUHYMBTUUPML-CBBWQLFWSA-N	1	0	287.400	0.320	1	30		CCEFRO
COC1=CC(=O)c2ncnc(NCCC[NH+](C)C)c2C1=O	ZINC000005957703	170161957	/nfs/dbraw/zinc/16/19/57/170161957.db2.gz	XMEQVWNXYMYXAB-UHFFFAOYSA-N	1	0	290.323	0.750	1	30		CCEFRO
CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000014175219	560220983	/nfs/dbraw/zinc/22/09/83/560220983.db2.gz	UPZUHYMBTUUPML-QPSCCSFWSA-N	1	0	287.400	0.320	1	30	in-vitro	CCEFRO
CC(=O)N[C@@H](C(=O)NCc1ccccc1)[N+](C)(C)C	ZINC000026494060	717114085	/nfs/dbraw/zinc/11/40/85/717114085.db2.gz	RWJMILLXIZUYBA-CYBMUJFWSA-O	1	0	264.349	0.471	1	30		CCEFRO
CC#CC(O)(C#CC)C(=O)O[C@H]1C[NH+]2CCC1CC2	ZINC000005601228	170117982	/nfs/dbraw/zinc/11/79/82/170117982.db2.gz	PSNXEMLZSUPRKP-ZDUSSCGKSA-N	1	0	261.321	0.402	1	30		CCEFRO
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC[C@@H]3[NH3+]	ZINC000028229024	171552118	/nfs/dbraw/zinc/55/21/18/171552118.db2.gz	DQCZTRDLNIHFJW-QMMMGPOBSA-N	1	0	272.308	0.645	1	30		CCEFRO
N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(N)cc1	ZINC000103242337	185819351	/nfs/dbraw/zinc/81/93/51/185819351.db2.gz	SGVAUWVCXSXKDD-STQMWFEESA-N	1	0	258.325	0.653	1	30		CCEFRO
CC(C)(C)[NH2+]C[C@H](O)COc1nccnc1C#N	ZINC000027748170	171531082	/nfs/dbraw/zinc/53/10/82/171531082.db2.gz	ZBTNRWPWTNSFKN-VIFPVBQESA-N	1	0	250.302	0.476	1	30		CCEFRO
NC(=O)c1ccc[n+](CC(=O)NCc2ccccc2)c1	ZINC000001727012	169751151	/nfs/dbraw/zinc/75/11/51/169751151.db2.gz	SGYZAMDMTASKMW-UHFFFAOYSA-O	1	0	270.312	0.389	1	30		CCEFRO
N[NH+]=C(N)C1=C(N)N(c2ccccc2)C(=O)N2CCC[C@H]12	ZINC000045298446	134915611	/nfs/dbraw/zinc/91/56/11/134915611.db2.gz	CBIWATVYQTXGTF-SNVBAGLBSA-N	1	0	286.339	0.492	1	30		CCEFRO
CCCNC(=O)[C@@H]1C[NH2+][C@H](C(=O)N2CCC[C@H]2C#N)C1	ZINC000028816254	171576205	/nfs/dbraw/zinc/57/62/05/171576205.db2.gz	IFJOYRUJMNSPOW-SRVKXCTJSA-N	1	0	278.356	0.005	1	30		CCEFRO
C=C[C@@H]([NH3+])CCC(=O)N1CCC[C@@H](C(=O)OC)C1	ZINC000003974551	169926978	/nfs/dbraw/zinc/92/69/78/169926978.db2.gz	GABTYRUHITXFBE-GHMZBOCLSA-N	1	0	254.330	0.692	1	30		CCEFRO
COC(=O)Cn1cc[n+](CC(=O)c2ccccc2)c1	ZINC000026389388	171481324	/nfs/dbraw/zinc/48/13/24/171481324.db2.gz	SQZSRWUJHSABRU-UHFFFAOYSA-N	1	0	259.285	0.832	1	30		CCEFRO
CO[C@@H]1C[NH2+][C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1	ZINC000049110341	523742628	/nfs/dbraw/zinc/74/26/28/523742628.db2.gz	LHTZOCLAJYTUCT-IHRRRGAJSA-N	1	0	273.336	0.614	1	30		CCEFRO
COc1ccc(OC)c2c1[C@H]1C[C@@H](NC(N)=[NH2+])[C@@H]2O1	ZINC000006018104	170168677	/nfs/dbraw/zinc/16/86/77/170168677.db2.gz	XICAVBYZWLAWAD-JSTDYGSISA-N	1	0	263.297	0.862	1	30		CCEFRO
O=C(CCCNC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)NO	ZINC000072116495	176318732	/nfs/dbraw/zinc/31/87/32/176318732.db2.gz	XXJYJVRDAQSTOB-LBPRGKRZSA-N	1	0	277.324	0.103	1	30		CCEFRO
C=CC1([C@H]([NH3+])C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCOCC1	ZINC000028469470	581093247	/nfs/dbraw/zinc/09/32/47/581093247.db2.gz	UWVGEVQPNFRAGB-FVCCEPFGSA-N	1	0	275.352	0.809	1	30		CCEFRO
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)C[NH2+]1	ZINC000028816279	171576082	/nfs/dbraw/zinc/57/60/82/171576082.db2.gz	IDEMNOKYHUVWIE-AVGNSLFASA-N	1	0	290.367	0.101	1	30		CCEFRO
C=CC1([C@@H]([NH3+])C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CCOCC1	ZINC000028469474	581093278	/nfs/dbraw/zinc/09/32/78/581093278.db2.gz	UWVGEVQPNFRAGB-VOAKCMCISA-N	1	0	275.352	0.809	1	30		CCEFRO
CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036159268	581096989	/nfs/dbraw/zinc/09/69/89/581096989.db2.gz	UPZUHYMBTUUPML-BARDWOONSA-N	1	0	287.400	0.320	1	30		CCEFRO
N#CC(C#N)=c1ccc(=C2[NH2+]C[C@H]3CCCN23)cc1	ZINC000006500030	170207778	/nfs/dbraw/zinc/20/77/78/170207778.db2.gz	HRLQBQFIVGHSSR-CQSZACIVSA-N	1	0	250.305	0.018	1	30		CCEFRO
C#CC[NH2+]C[C@H](O)COc1ccc(C(=O)OC)cc1	ZINC000096934649	185132942	/nfs/dbraw/zinc/13/29/42/185132942.db2.gz	UGCULCXQSQKCSN-LBPRGKRZSA-N	1	0	263.293	0.436	1	30		CCEFRO
CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000014175217	170621800	/nfs/dbraw/zinc/62/18/00/170621800.db2.gz	UPZUHYMBTUUPML-KBXIAJHMSA-N	1	0	287.400	0.320	1	30	in-vivo	CCEFRO
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@H](C2)[NH2+]CC[C@@]314	ZINC000006019009	170169051	/nfs/dbraw/zinc/16/90/51/170169051.db2.gz	WCEICHOCRFRVDG-KKBVYLPWSA-N	1	0	299.326	0.482	1	30		CCEFRO
C=C[C@H]([NH3+])CCC(=O)N1CCC(C(=O)OC)CC1	ZINC000027704918	171529104	/nfs/dbraw/zinc/52/91/04/171529104.db2.gz	QIRUJVYGLHYPSW-NSHDSACASA-N	1	0	254.330	0.692	1	30		CCEFRO
CC[C@@H](C)NC(=O)[C@@H]1[C@@H](C(=O)NO)CC2(CC2)C[N@@H+]1C	ZINC000035246441	172078138	/nfs/dbraw/zinc/07/81/38/172078138.db2.gz	AXVVLBQLURTOIQ-VWYCJHECSA-N	1	0	283.372	0.507	1	30		CCEFRO
Cn1nc(Cc2ccccc2)c2c1N(O)C(=O)[C@@H]([NH3+])C2	ZINC000095603497	185015176	/nfs/dbraw/zinc/01/51/76/185015176.db2.gz	ABBLRYAESUTTSD-NSHDSACASA-N	1	0	272.308	0.617	1	30		CCEFRO
COc1ccc(OC)c2c1[C@H]1C[C@H](NC(N)=[NH2+])[C@@H]2O1	ZINC000006018101	170168321	/nfs/dbraw/zinc/16/83/21/170168321.db2.gz	XICAVBYZWLAWAD-RMUHFYJVSA-N	1	0	263.297	0.862	1	30		CCEFRO
C=C(C[NH2+]CCN(C)C)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O	ZINC000095587947	185012666	/nfs/dbraw/zinc/01/26/66/185012666.db2.gz	NEFCNLLVBDINFT-BFHYXJOUSA-N	1	0	254.374	0.382	1	30		CCEFRO
C=CC1([C@@H]([NH3+])C(=O)N2[C@@H]3C[C@@H]3C[C@@H]2C#N)CCOCC1	ZINC000169349448	581093331	/nfs/dbraw/zinc/09/33/31/581093331.db2.gz	UWVGEVQPNFRAGB-LOWDOPEQSA-N	1	0	275.352	0.809	1	30		CCEFRO
O=C1c2cccnc2C(=O)C(Cl)=C1N1CC[NH2+]CC1	ZINC000031853571	171650376	/nfs/dbraw/zinc/65/03/76/171650376.db2.gz	LFAYIIMMVYCNTL-UHFFFAOYSA-N	1	0	277.711	0.816	1	30		CCEFRO
CC[C@H](NC[C@@H]([NH3+])CS)C(=O)NCc1ccccc1	ZINC000038311867	174139672	/nfs/dbraw/zinc/13/96/72/174139672.db2.gz	BLXGDFHWBIBKEL-OLZOCXBDSA-N	1	0	281.425	0.928	1	30		CCEFRO
CCCCCCCC[NH2+][C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169365632	581096838	/nfs/dbraw/zinc/09/68/38/581096838.db2.gz	UPZUHYMBTUUPML-BYNSBNAKSA-N	1	0	287.400	0.320	1	30		CCEFRO
COC(=O)[C@H](Cc1ccc(O)c(O)c1)[N+](C)(C)C	ZINC000013351478	717107790	/nfs/dbraw/zinc/10/77/90/717107790.db2.gz	IZJRNEPQKQJNST-JTQLQIEISA-O	1	0	254.306	0.888	1	30		CCEFRO
NC(=O)c1cc[n+](CCC[n+]2ccccc2/C=N/[O-])cc1	ZINC000045336705	175360943	/nfs/dbraw/zinc/36/09/43/175360943.db2.gz	LSQUEYPDBSHUTL-UHFFFAOYSA-P	1	0	286.335	0.259	1	30		CCEFRO
C#CC[N@@H+](C)C[C@H](O)COc1ccc(C(N)=O)cc1	ZINC000096934871	185133250	/nfs/dbraw/zinc/13/32/50/185133250.db2.gz	ZRQLQOQLUCCNOF-LBPRGKRZSA-N	1	0	262.309	0.090	1	30		CCEFRO
CC(=O)N1CCC([C@H]([NH3+])C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CC1	ZINC000095589787	185013948	/nfs/dbraw/zinc/01/39/48/185013948.db2.gz	WGKHNKBCNUCZJD-RFGFWPKPSA-N	1	0	290.367	0.085	1	30		CCEFRO
CC[C@H](C)NC(=O)[C@@H]1[C@@H](C(=O)NO)CC2(CC2)C[N@@H+]1C	ZINC000035246443	172077765	/nfs/dbraw/zinc/07/77/65/172077765.db2.gz	AXVVLBQLURTOIQ-DCAQKATOSA-N	1	0	283.372	0.507	1	30		CCEFRO
NC(=S)N/N=C(\C[NH3+])c1ccc([N+](=O)[O-])cc1	ZINC000096914173	185129444	/nfs/dbraw/zinc/12/94/44/185129444.db2.gz	MNLSZUHLUQNBQW-XYOKQWHBSA-N	1	0	253.287	0.091	1	30		CCEFRO
O=C1CC2CC[N@@H+]3Cc4cc5c(cc4[C@H](C1=O)[C@@H]23)OCO5	ZINC000045285010	175353607	/nfs/dbraw/zinc/35/36/07/175353607.db2.gz	HVPDCMMHMJQOAL-ARFHVFGLSA-N	1	0	285.299	0.957	1	30		CCEFRO
CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169365631	581096915	/nfs/dbraw/zinc/09/69/15/581096915.db2.gz	UPZUHYMBTUUPML-LXTVHRRPSA-N	1	0	287.400	0.320	1	30		CCEFRO
N#Cc1cccc(N2CCO[C@]3(C2)C[NH2+]CCOC3)n1	ZINC000072167658	638694817	/nfs/dbraw/zinc/69/48/17/638694817.db2.gz	SZMFKXVTCJRKFN-AWEZNQCLSA-N	1	0	274.324	0.148	1	30		CCEFRO
C=CC1([C@@H]([NH3+])C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCOCC1	ZINC000028469466	581093321	/nfs/dbraw/zinc/09/33/21/581093321.db2.gz	UWVGEVQPNFRAGB-NDBYEHHHSA-N	1	0	275.352	0.809	1	30		CCEFRO
Cn1cc[n+](C)c1C=Cc1ccc(C=NNC(N)N=O)cc1	ZINC000040471909	174280093	/nfs/dbraw/zinc/28/00/93/174280093.db2.gz	KUQROZZJFYDVJJ-UHFFFAOYSA-O	1	0	299.358	0.857	1	30		CCEFRO
C#CC[NH2+]C[C@@H](O)COc1ccc(C(=O)OC)cc1	ZINC000096934648	185132862	/nfs/dbraw/zinc/13/28/62/185132862.db2.gz	UGCULCXQSQKCSN-GFCCVEGCSA-N	1	0	263.293	0.436	1	30		CCEFRO
C#CC[N@@H+](C)C[C@@H](O)COc1ccc(C(N)=O)cc1	ZINC000096934872	185133287	/nfs/dbraw/zinc/13/32/87/185133287.db2.gz	ZRQLQOQLUCCNOF-GFCCVEGCSA-N	1	0	262.309	0.090	1	30		CCEFRO
C[NH2+]CC(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000026647177	171494673	/nfs/dbraw/zinc/49/46/73/171494673.db2.gz	WTSASBVJRSSVPR-KGLIPLIRSA-N	1	0	289.335	0.467	1	30		CCEFRO
CN1C(=O)[C@@H](C(=O)C=Cc2ccccc2)[C@H]([NH3+])N(C)C1=O	ZINC000100929951	185730797	/nfs/dbraw/zinc/73/07/97/185730797.db2.gz	UHQMPCQPCHKUEU-AYSSICMYSA-N	1	0	287.319	0.694	1	30		CCEFRO
CN(C)/C=[NH+]\c1ccn([C@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)n1	ZINC000105469916	186058653	/nfs/dbraw/zinc/05/86/53/186058653.db2.gz	XPEDWRMUCWJRTR-PHMKLQDDSA-N	1	0	284.291	0.083	1	30		CCEFRO
C=CCn1sc(=O)n(Cc2ccc(C[NH3+])cc2)c1=O	ZINC000072104595	176315870	/nfs/dbraw/zinc/31/58/70/176315870.db2.gz	PFKFWCSEGIPNDF-UHFFFAOYSA-N	1	0	277.349	0.765	1	30		CCEFRO
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@]4(O)[C@H](C2)[NH2+]CC[C@@]314	ZINC000006019011	170169282	/nfs/dbraw/zinc/16/92/82/170169282.db2.gz	WCEICHOCRFRVDG-WBQNTZJQSA-N	1	0	299.326	0.482	1	30		CCEFRO
N#Cc1cccc(N2CCO[C@@]3(C2)C[NH2+]CCOC3)n1	ZINC000072167657	283208779	/nfs/dbraw/zinc/20/87/79/283208779.db2.gz	SZMFKXVTCJRKFN-CQSZACIVSA-N	1	0	274.324	0.148	1	30		CCEFRO
Cn1cc[n+](CCCC(C)(C)[N+](=O)[O-])c1C=NO	ZINC000028772168	171574649	/nfs/dbraw/zinc/57/46/49/171574649.db2.gz	DDBGPUFVIQYFHJ-UHFFFAOYSA-O	1	0	255.298	0.956	1	30		CCEFRO
N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCC(=O)N1CCCC1	ZINC000040406386	174254189	/nfs/dbraw/zinc/25/41/89/174254189.db2.gz	NEEHFTSTRODSJU-RYUDHWBXSA-N	1	0	278.356	0.231	1	30		CCEFRO
CCCCCCCC[NH2+][C@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036159273	581096978	/nfs/dbraw/zinc/09/69/78/581096978.db2.gz	UPZUHYMBTUUPML-XQLPTFJDSA-N	1	0	287.400	0.320	1	30		CCEFRO
CCCCCCCC[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000036159284	581096899	/nfs/dbraw/zinc/09/68/99/581096899.db2.gz	UPZUHYMBTUUPML-YJNKXOJESA-N	1	0	287.400	0.320	1	30		CCEFRO
O=C(C#Cc1ccc2c(c1)OCO2)N1C[C@H]2C[NH2+]C[C@H](C2)C1	ZINC000103239141	185819048	/nfs/dbraw/zinc/81/90/48/185819048.db2.gz	JMTGQNZNMMYINY-OKILXGFUSA-N	1	0	298.342	0.835	1	30		CCEFRO
CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)[C@H](C)[NH2+]1	ZINC000029064333	171585026	/nfs/dbraw/zinc/58/50/26/171585026.db2.gz	FWWUICAPUJZELC-AVGNSLFASA-N	1	0	292.383	0.347	1	30		CCEFRO
CC[N+](C)(CC)CC(=O)CCN1C(=O)CCC1=O	ZINC000040503517	717127480	/nfs/dbraw/zinc/12/74/80/717127480.db2.gz	CBKOWKUYRSGPSW-UHFFFAOYSA-N	1	0	255.338	0.581	1	30		CCEFRO
C#CC[N@@H+](C)C[C@H](O)COc1ccc(CC(=O)OC)cc1	ZINC000096934650	185132815	/nfs/dbraw/zinc/13/28/15/185132815.db2.gz	YYANTAYYBPUAMM-AWEZNQCLSA-N	1	0	291.347	0.707	1	30		CCEFRO
O=C(CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)NO	ZINC000035276004	172096889	/nfs/dbraw/zinc/09/68/89/172096889.db2.gz	AXDXASRNXOVGMQ-UHFFFAOYSA-N	1	0	291.351	0.663	1	30		CCEFRO
CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169365629	581096857	/nfs/dbraw/zinc/09/68/57/581096857.db2.gz	UPZUHYMBTUUPML-KBUPBQIOSA-N	1	0	287.400	0.320	1	30		CCEFRO