smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O[C@H]1CC[NH2+]C2(CCN(c3ncnc4nc[nH]c43)CC2)C1	ZINC000096910991	136521354	/nfs/dbraw/zinc/52/13/54/136521354.db2.gz	KBJFXYIABDIYSK-JTQLQIEISA-N	1	0	288.355	0.436	1	0		CCAFRO
CC[NH+](CC)CCCNC(=O)c1ccc2no[n+]([O-])c2c1	ZINC000029565805	171604284	/nfs/dbraw/zinc/60/42/84/171604284.db2.gz	ZCONJYZWONSDDS-UHFFFAOYSA-N	1	0	292.339	0.923	1	0		CCAFRO
O=C1CCC[C@@H]2[C@@H]3CCC[N@H+]4CCC[C@@](O)(CN12)[C@H]34	ZINC000033815337	560088977	/nfs/dbraw/zinc/08/89/77/560088977.db2.gz	VQYBAEAOOJBSTR-MYZSUADSSA-N	1	0	264.369	0.987	1	0	biogenic,in-vitro	CCAFRO
[NH3+]CCCC[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000050027767	571768945	/nfs/dbraw/zinc/76/89/45/571768945.db2.gz	FADYJNXDPBKVCA-OLZOCXBDSA-N	1	0	293.367	0.255	1	0	endogenous,in-man	CCAFRO
CC[C@H](C)[C@@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050028041	574415316	/nfs/dbraw/zinc/41/53/16/574415316.db2.gz	WNESRVPCLOVNDN-IVZWLZJFSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100387104	574417853	/nfs/dbraw/zinc/41/78/53/574417853.db2.gz	SKTVTBHXPSNGAP-PSASIEDQSA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
C[N@@H+]1CCCN(c2cnn(Cc3ccncc3)c(=O)c2)CC1	ZINC000095506872	185000648	/nfs/dbraw/zinc/00/06/48/185000648.db2.gz	RNDFYDKHHNDNMD-UHFFFAOYSA-N	1	0	299.378	0.829	1	0		CCAFRO
C[NH2+]C[C@H](O)COc1cc2c(cc1OC)CO[C@@H](C)C2=O	ZINC000096908442	185128012	/nfs/dbraw/zinc/12/80/12/185128012.db2.gz	OLCCJFSTCAMFTP-ONGXEEELSA-N	1	0	295.335	0.756	1	0		CCAFRO
CCCn1c2ncn(CCC[NH+](C)C)c2c(=O)n(C)c1=O	ZINC000013827083	170601050	/nfs/dbraw/zinc/60/10/50/170601050.db2.gz	CPQQGQFCMYZNMP-UHFFFAOYSA-N	1	0	293.371	0.258	1	0		CCAFRO
CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000034266418	171835620	/nfs/dbraw/zinc/83/56/20/171835620.db2.gz	OTXBNHIUIHNGAO-ZJUUUORDSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
Oc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[NH2+]CC[C@]314	ZINC000095570759	574416999	/nfs/dbraw/zinc/41/69/99/574416999.db2.gz	ONBWJWYUHXVEJS-CNQZPCGWSA-N	1	0	271.316	0.856	1	0	endogenous,world	CCAFRO
COc1cc2c(cc1O)[C@@H]1[C@@H]3C(=C[C@@H](O)[C@H]1O)CC[N@@H+]3C2	ZINC000005639756	170123062	/nfs/dbraw/zinc/12/30/62/170123062.db2.gz	CKAHWDNDUGDSLE-DMRZNYOFSA-N	1	0	289.331	0.734	1	0		CCAFRO
COC(=O)[C@@H](Cc1cccc(C[NH3+])c1)NC(C)=O	ZINC000028095014	171547476	/nfs/dbraw/zinc/54/74/76/171547476.db2.gz	VBHBZZPCGMWOSD-GFCCVEGCSA-N	1	0	250.298	0.366	1	0		CCAFRO
CN(C)C(=O)COC[C@@]12COC[C@@H]1C[N@H+](CC1CCC1)C2	ZINC000299842517	333187796	/nfs/dbraw/zinc/18/77/96/333187796.db2.gz	HOROOQIXKFQKNG-GOEBONIOSA-N	1	0	296.411	0.840	1	0		CCAFRO
NC(=[NH2+])Nc1cc(C(=O)[O-])ccc1N1C(=O)CC[C@@H]1C[NH3+]	ZINC000013557085	170562408	/nfs/dbraw/zinc/56/24/08/170562408.db2.gz	ROPICVPBPAQLRK-MRVPVSSYSA-N	1	0	291.311	0.144	1	0		CCAFRO
C[NH2+][C@@H]1CCN(c2cc(N)nc(N3CCCC3)n2)C1	ZINC000071331616	176125195	/nfs/dbraw/zinc/12/51/95/176125195.db2.gz	QKBCZNNMNSXGPE-SNVBAGLBSA-N	1	0	262.361	0.457	1	0		CCAFRO
CC1=C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@](O)(C(=O)[C@H]2O)[C@@]34C1	ZINC000095913398	560056727	/nfs/dbraw/zinc/05/67/27/560056727.db2.gz	JBEVWKZRRVXLRQ-QUEVPRLRSA-N	1	0	277.364	0.872	1	0	biogenic,in-vitro	CCAFRO
C[NH2+]C[C@H](O)COc1c(OC)ccc2c1CO[C@@H](C)C2=O	ZINC000096908414	185127967	/nfs/dbraw/zinc/12/79/67/185127967.db2.gz	KRQYXKDLCMOLCS-UWVGGRQHSA-N	1	0	295.335	0.756	1	0		CCAFRO
O[C@H]1[C@@H](O)C[C@@H]2CC[N@@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5	ZINC000006499923	285371450	/nfs/dbraw/zinc/37/14/50/285371450.db2.gz	VJILFEGOWCJNIK-QACGSVHNSA-N	1	0	289.331	0.829	1	0		CCAFRO
O=C(N[C@@H]1C[NH2+]CCC[C@H]1O)c1ccc(O)cc1	ZINC000020462699	171209504	/nfs/dbraw/zinc/20/95/04/171209504.db2.gz	ABSSKALQTNNZSX-VXGBXAGGSA-N	1	0	250.298	0.235	1	0		CCAFRO
O=C(C[NH2+]CCO)NC1C2CC3CC(C2)CC1C3	ZINC000010272123	295519544	/nfs/dbraw/zinc/51/95/44/295519544.db2.gz	ZVGCLTFESGUYAC-UHFFFAOYSA-N	1	0	252.358	0.509	1	0		CCAFRO
[NH3+][C@@H](CC(=O)N1CCSC1)Cc1ccncc1	ZINC000028370696	171557388	/nfs/dbraw/zinc/55/73/88/171557388.db2.gz	WEPLQEOQANFTCB-LLVKDONJSA-N	1	0	251.355	0.874	1	0		CCAFRO
CS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)C[NH3+]	ZINC000040465089	174274493	/nfs/dbraw/zinc/27/44/93/174274493.db2.gz	DLBCEDMSCPLRMY-ABZNLYFFSA-N	1	0	282.365	0.231	1	0		CCAFRO
CC(C)C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000034266419	571750669	/nfs/dbraw/zinc/75/06/69/571750669.db2.gz	OTXBNHIUIHNGAO-VHSXEESVSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
CC(C)C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000004556677	571687234	/nfs/dbraw/zinc/68/72/34/571687234.db2.gz	ATIPDCIQTUXABX-ZJUUUORDSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000029545753	571742023	/nfs/dbraw/zinc/74/20/23/571742023.db2.gz	UWBDLNOCIDGPQE-GUBZILKMSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
C[N@@H+]1CCC[C@H](c2nc3c(cncc3C(N)=O)[nH]2)C1	ZINC000095601458	185015657	/nfs/dbraw/zinc/01/56/57/185015657.db2.gz	UUCFXIOLVPMJCD-QMMMGPOBSA-N	1	0	259.313	0.866	1	0		CCAFRO
[NH2+]=C1Nc2nc[nH]c2[C@H](OCc2cnc3c(c2)OCO3)N1	ZINC000027564169	171522929	/nfs/dbraw/zinc/52/29/29/171522929.db2.gz	WFASDJRBKRXSFE-NSHDSACASA-N	1	0	288.267	0.298	1	0		CCAFRO
CCCS(=O)(=O)NCC[NH2+]C[C@H](O)c1ccccc1	ZINC000040639786	174364055	/nfs/dbraw/zinc/36/40/55/174364055.db2.gz	NULCSQMAHGHTEU-ZDUSSCGKSA-N	1	0	286.397	0.639	1	0		CCAFRO
CCn1sc(=O)n(Cc2ccc(C[NH3+])cc2)c1=O	ZINC000072106305	176316577	/nfs/dbraw/zinc/31/65/77/176316577.db2.gz	YKYURJADBABMIH-UHFFFAOYSA-N	1	0	265.338	0.598	1	0		CCAFRO
CC1=C[C@H]2CC(=O)[C@@]3(O)CCC[N@@H+]4CC[C@H](O)[C@H]2[C@@]43C1	ZINC000095913399	560056847	/nfs/dbraw/zinc/05/68/47/560056847.db2.gz	UGDMQENNLSMLLB-AMSCCUFHSA-N	1	0	277.364	0.872	1	0	biogenic,in-vitro	CCAFRO
CN(C)C(=O)[C@H]1C[C@@]2(C[NH2+]1)c1ccccc1NC2=O	ZINC000095576489	185011373	/nfs/dbraw/zinc/01/13/73/185011373.db2.gz	DWEYCYZMHYRBJV-BXUZGUMPSA-N	1	0	259.309	0.327	1	0		CCAFRO
C[NH2+]C[C@H](O)COc1cc2c(cc1OC)CO[C@H](C)C2=O	ZINC000096908441	185127930	/nfs/dbraw/zinc/12/79/30/185127930.db2.gz	OLCCJFSTCAMFTP-KOLCDFICSA-N	1	0	295.335	0.756	1	0		CCAFRO
Cc1ccccc1Nc1nc(NCC[NH3+])ncc1C(N)=O	ZINC000040898122	174429322	/nfs/dbraw/zinc/42/93/22/174429322.db2.gz	HGQDSKNOYPDDEB-UHFFFAOYSA-N	1	0	286.339	0.998	1	0		CCAFRO
O=C1C=C[C@@H](O)[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34	ZINC000095912124	560057566	/nfs/dbraw/zinc/05/75/66/560057566.db2.gz	RAGVUCIHXGJGEQ-QIRZIZBZSA-N	1	0	262.353	0.619	1	0	biogenic,in-vitro	CCAFRO
C[NH2+]C[C@@H](O)COc1cc2c(cc1OC)C(=O)[C@H](C)OC2	ZINC000096908384	185127608	/nfs/dbraw/zinc/12/76/08/185127608.db2.gz	NDNUDWXMDAOXLC-GXSJLCMTSA-N	1	0	295.335	0.756	1	0		CCAFRO
COC(=O)[C@@H]1CSC(c2csc(CC[NH3+])n2)=N1	ZINC000005883237	170150080	/nfs/dbraw/zinc/15/00/80/170150080.db2.gz	DKKDYACKXPBNBA-ZETCQYMHSA-N	1	0	271.367	0.679	1	0		CCAFRO
CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000004556679	571686980	/nfs/dbraw/zinc/68/69/80/571686980.db2.gz	ATIPDCIQTUXABX-VHSXEESVSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
CC(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2	ZINC000139096307	187905900	/nfs/dbraw/zinc/90/59/00/187905900.db2.gz	WZWRITCJUAISBQ-VHDGCEQUSA-N	1	0	295.379	0.245	1	0		CCAFRO
O=S1(=O)CCSC[C@H](C[NH+]2CCCC2)N1	ZINC000072135095	176322067	/nfs/dbraw/zinc/32/20/67/176322067.db2.gz	SEJWMTUKPFDNLZ-VIFPVBQESA-N	1	0	250.389	0.117	1	0		CCAFRO
COCC[N@@H+]1CCO[C@H]2CN(Cc3ccccn3)C[C@@H]2C1	ZINC000299842443	333187677	/nfs/dbraw/zinc/18/76/77/333187677.db2.gz	GJSMPDAYYWTZSV-HOCLYGCPSA-N	1	0	291.395	0.861	1	0		CCAFRO
CC(C)C[C@@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000069487347	574416047	/nfs/dbraw/zinc/41/60/47/574416047.db2.gz	GVWQSFGZRURPMG-SECBINFHSA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000034266420	571751043	/nfs/dbraw/zinc/75/10/43/571751043.db2.gz	OTXBNHIUIHNGAO-NXEZZACHSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000050027328	574415007	/nfs/dbraw/zinc/41/50/07/574415007.db2.gz	UWBDLNOCIDGPQE-AEJSXWLSSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
CS(=O)(=O)Nc1cc(O)cc([C@@H](O)C[NH2+]C2CC2)c1	ZINC000169325135	188658799	/nfs/dbraw/zinc/65/87/99/188658799.db2.gz	FLHQVFNVIFQRHL-LBPRGKRZSA-N	1	0	286.353	0.549	1	0		CCAFRO
C[NH+]1CCN(CCn2c(=O)oc3cccnc32)CC1	ZINC000022443864	171387771	/nfs/dbraw/zinc/38/77/71/171387771.db2.gz	KGHUULOEVIKOJK-UHFFFAOYSA-N	1	0	262.313	0.237	1	0		CCAFRO
CNC(=O)C[N@@H+]1CC[C@H]2CN(C(=O)c3ccoc3)C[C@@H]2C1	ZINC000299843287	333187969	/nfs/dbraw/zinc/18/79/69/333187969.db2.gz	PVHKAZCWGXJXTH-AAEUAGOBSA-N	1	0	291.351	0.420	1	0		CCAFRO
NC(=[NH2+])NCCCCNC(=O)C=Cc1ccc(O)cc1	ZINC000013542613	560219193	/nfs/dbraw/zinc/21/91/93/560219193.db2.gz	AKIHYQWCLCDMMI-YVMONPNESA-N	1	0	276.340	0.785	1	0	in-vitro	CCAFRO
[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000013520785	571702888	/nfs/dbraw/zinc/70/28/88/571702888.db2.gz	FADYJNXDPBKVCA-STQMWFEESA-N	1	0	293.367	0.255	1	0	endogenous,in-man	CCAFRO
CC(C)CC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000069487447	574416115	/nfs/dbraw/zinc/41/61/15/574416115.db2.gz	UBGWTRVNIYQLBE-VIFPVBQESA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
CC(C)[NH2+]C[C@H](O)COc1ccc2c(c1)OCCNC2=O	ZINC000169324594	188658712	/nfs/dbraw/zinc/65/87/12/188658712.db2.gz	NBIQBNVNXPHCDH-NSHDSACASA-N	1	0	294.351	0.547	1	0		CCAFRO
CCN1C(=O)OC2(CC[NH+](CCCC(=O)OC)CC2)C1=O	ZINC000013832503	170602468	/nfs/dbraw/zinc/60/24/68/170602468.db2.gz	CSJFIKIDEFCFSE-UHFFFAOYSA-N	1	0	298.339	0.773	1	0		CCAFRO
CCOC(=O)c1cc([C@H]2[NH2+]C[C@@H](O)[C@@H]2O)oc1C	ZINC000026393378	171481981	/nfs/dbraw/zinc/48/19/81/171481981.db2.gz	HQEANUUDGAQVBA-IEBDPFPHSA-N	1	0	255.270	0.131	1	0		CCAFRO
[NH3+][C@@H](CC(=O)N1CCSC1)Cc1cccnc1	ZINC000028370668	171557330	/nfs/dbraw/zinc/55/73/30/171557330.db2.gz	YYZISPLSGHWVOJ-LLVKDONJSA-N	1	0	251.355	0.874	1	0		CCAFRO
CSCCC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000100387485	574417947	/nfs/dbraw/zinc/41/79/47/574417947.db2.gz	MBRZCJOWNPCRFW-QMMMGPOBSA-N	1	0	277.390	0.597	1	0	endogenous,in-vitro	CCAFRO
Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@H](C2)[NH2+]CC[C@@]314	ZINC000014951828	290817217	/nfs/dbraw/zinc/81/72/17/290817217.db2.gz	ONBWJWYUHXVEJS-SQNBZCGUSA-N	1	0	271.316	0.856	1	0	biogenic,in-vitro	CCAFRO
C[C@@H]1C(=O)NCN1C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F	ZINC000014953074	170649628	/nfs/dbraw/zinc/64/96/28/170649628.db2.gz	JQBDRMJOGLRKIM-LDYMZIIASA-N	1	0	297.305	0.529	1	0		CCAFRO
NC(=O)c1cccc2c1C(=O)N(C[C@H]1CCC[NH2+]1)C2	ZINC000045336875	175360584	/nfs/dbraw/zinc/36/05/84/175360584.db2.gz	XGTOVXYKFYVZOQ-SNVBAGLBSA-N	1	0	259.309	0.493	1	0		CCAFRO
CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000034266411	571750581	/nfs/dbraw/zinc/75/05/81/571750581.db2.gz	UWBDLNOCIDGPQE-KXUCPTDWSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
CC(C)n1cnc2c1nc(NCCO)nc2NC(N)=[NH2+]	ZINC000095590840	185014584	/nfs/dbraw/zinc/01/45/84/185014584.db2.gz	HJEIDUSHVZUKTK-UHFFFAOYSA-N	1	0	278.320	0.117	1	0		CCAFRO
O=C1c2ccc3c(c2C[C@@H]2C[NH2+]CCN12)OCCC3	ZINC000096908056	185128308	/nfs/dbraw/zinc/12/83/08/185128308.db2.gz	GXGBTFXHCGUKEQ-LLVKDONJSA-N	1	0	258.321	0.982	1	0		CCAFRO
NS(=O)(=O)c1cc2cc(C[NH2+]CCO)sc2s1	ZINC000002001448	169766750	/nfs/dbraw/zinc/76/67/50/169766750.db2.gz	AWGNTGYQUJOMJE-UHFFFAOYSA-N	1	0	292.407	0.692	1	0		CCAFRO
CC(=O)N1C[C@H]2C[N@H+](Cc3cccnc3)CCO[C@@H]2C1	ZINC000299843905	333187671	/nfs/dbraw/zinc/18/76/71/333187671.db2.gz	ZMUPFBFOPBCWOE-HUUCEWRRSA-N	1	0	275.352	0.761	1	0		CCAFRO
CN(C)C(=O)COC[C@@]12COC[C@@H]1C[N@@H+](C1CCCC1)C2	ZINC000299842370	333187891	/nfs/dbraw/zinc/18/78/91/333187891.db2.gz	NUAUKNRDEWTREK-XJKSGUPXSA-N	1	0	296.411	0.982	1	0		CCAFRO
CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000040439626	571762026	/nfs/dbraw/zinc/76/20/26/571762026.db2.gz	FMIIKPHLJKUXGE-UTLUCORTSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000069485901	574415506	/nfs/dbraw/zinc/41/55/06/574415506.db2.gz	UWBDLNOCIDGPQE-BBBLOLIVSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
CC[C@H](C)[C@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100387115	574417833	/nfs/dbraw/zinc/41/78/33/574417833.db2.gz	SKTVTBHXPSNGAP-WPRPVWTQSA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
CC[C@H]([NH3+])C(=O)N1c2ccccc2C[C@H]1C(=O)NC	ZINC000013675988	170576633	/nfs/dbraw/zinc/57/66/33/170576633.db2.gz	GFKQBHTWCWBFSB-JQWIXIFHSA-N	1	0	261.325	0.428	1	0		CCAFRO
Cn1cc[n+](C)c1[C@@H](O)c1ccc(NS(C)(=O)=O)cc1	ZINC000026386116	171481564	/nfs/dbraw/zinc/48/15/64/171481564.db2.gz	RMSJKEWYFVSHFT-LBPRGKRZSA-N	1	0	296.372	0.303	1	0		CCAFRO
O=C1CCC[C@H]2[C@H]3CCC[N@H+]4CCC[C@@](O)(CN12)[C@@H]34	ZINC000095918698	560055178	/nfs/dbraw/zinc/05/51/78/560055178.db2.gz	VQYBAEAOOJBSTR-AYRXBEOTSA-N	1	0	264.369	0.987	1	0	biogenic,in-vitro	CCAFRO
CS(=O)(=O)Nc1ccc([C@H](O)C[NH2+]C2CC2)cc1	ZINC000169326554	188658487	/nfs/dbraw/zinc/65/84/87/188658487.db2.gz	YCLARTFQOFFTBD-GFCCVEGCSA-N	1	0	270.354	0.844	1	0		CCAFRO
COc1cc(=O)n2c3c(cccc13)O[C@H](C1=[NH+]CCN1)C2	ZINC000013518930	170557515	/nfs/dbraw/zinc/55/75/15/170557515.db2.gz	IXCCOVHGLIXZOA-LBPRGKRZSA-N	1	0	285.303	0.773	1	0		CCAFRO
CN1C(=O)Nc2cc(C[NH+](C)C)ccc2S1(=O)=O	ZINC000040466955	174275594	/nfs/dbraw/zinc/27/55/94/174275594.db2.gz	PCCCXCALUKSCJB-UHFFFAOYSA-N	1	0	269.326	0.914	1	0		CCAFRO
C[NH+]1CCC(c2nc3c(cncc3C(N)=O)[nH]2)CC1	ZINC000095602997	185015372	/nfs/dbraw/zinc/01/53/72/185015372.db2.gz	RBSGMMAZAIRXSM-UHFFFAOYSA-N	1	0	259.313	0.866	1	0		CCAFRO
CC(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@H](O)[C@@H](O)C2	ZINC000169319443	188657663	/nfs/dbraw/zinc/65/76/63/188657663.db2.gz	WZWRITCJUAISBQ-SNPRPXQTSA-N	1	0	295.379	0.245	1	0		CCAFRO
O=C(NC1CC1)c1ccccc1NCC1=[NH+]CCN1	ZINC000026728199	171496936	/nfs/dbraw/zinc/49/69/36/171496936.db2.gz	RGGYMFBJVPVXKH-UHFFFAOYSA-N	1	0	258.325	0.992	1	0		CCAFRO
Cc1cccc(Nc2nc(OCC[NH3+])ncc2C(N)=O)c1	ZINC000072123167	176319877	/nfs/dbraw/zinc/31/98/77/176319877.db2.gz	WHVGSXCRWGRKGN-UHFFFAOYSA-N	1	0	287.323	0.965	1	0		CCAFRO
COc1ccc(-n2cc(N3CC[NH2+]CC3)[nH]c2=O)cc1	ZINC000049937585	524401557	/nfs/dbraw/zinc/40/15/57/524401557.db2.gz	VXVJOFPYPMNIHR-UHFFFAOYSA-N	1	0	274.324	0.939	1	0		CCAFRO
CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000050027809	574415119	/nfs/dbraw/zinc/41/51/19/574415119.db2.gz	UWBDLNOCIDGPQE-IVZWLZJFSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
Cc1nnc2c3ccccc3c(N3CC[NH2+]CC3)nn12	ZINC000299826571	354055544	/nfs/dbraw/zinc/05/55/44/354055544.db2.gz	MUPALMKMOSEBLN-UHFFFAOYSA-N	1	0	268.324	0.996	1	0		CCAFRO
CC1(C)CC(=O)c2c(N)c(C(=O)C[C@H]([NH3+])CO)ccc2O1	ZINC000005138489	170069959	/nfs/dbraw/zinc/06/99/59/170069959.db2.gz	COSICWYFCAPPJB-QMMMGPOBSA-N	1	0	292.335	0.905	1	0	endogenous,in-man	CCAFRO
C[NH2+]C[C@H](O)COC(=O)c1ccc2c(c1)OCO2	ZINC000025971144	171468754	/nfs/dbraw/zinc/46/87/54/171468754.db2.gz	BGXXNGYZEPCISR-VIFPVBQESA-N	1	0	253.254	0.152	1	0		CCAFRO
CCC(CC)[NH2+][C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O	ZINC000052986900	521597577	/nfs/dbraw/zinc/59/75/77/521597577.db2.gz	DLUDMOWAEDKCDD-YNEHKIRRSA-N	1	0	283.372	0.380	1	0		CCAFRO
O=C1CCC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H]([C@@H]34)[C@@H](C(O)O)N12	ZINC000085510706	560073976	/nfs/dbraw/zinc/07/39/76/560073976.db2.gz	COELTOCRMCYMMU-OGMFBOKVSA-N	1	0	294.395	0.551	1	0	biogenic,in-vitro	CCAFRO
O=C(Cn1cc(C2CC[NH2+]CC2)cn1)N1CCCC1	ZINC000585142832	567899833	/nfs/dbraw/zinc/89/98/33/567899833.db2.gz	IJABJCSACXVKTH-UHFFFAOYSA-N	1	0	262.357	0.973	2	0		CCAFRO
CC(C)C[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050028023	574415245	/nfs/dbraw/zinc/41/52/45/574415245.db2.gz	CERMZLZQCYKVKX-VHSXEESVSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
CC[C@@H](C)[C@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100387111	574417843	/nfs/dbraw/zinc/41/78/43/574417843.db2.gz	SKTVTBHXPSNGAP-SCZZXKLOSA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
CS(=O)(=O)Nc1ccc([C@@H](O)C[NH2+]C2CC2)cc1	ZINC000169326552	188658563	/nfs/dbraw/zinc/65/85/63/188658563.db2.gz	YCLARTFQOFFTBD-LBPRGKRZSA-N	1	0	270.354	0.844	1	0		CCAFRO
O[C@H]1[C@@H](O)C[C@H]2CC[N@@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5	ZINC000006499925	170207595	/nfs/dbraw/zinc/20/75/95/170207595.db2.gz	VJILFEGOWCJNIK-GIFBOUKESA-N	1	0	289.331	0.829	1	0		CCAFRO
CCCCNC(=O)[C@@H]1CCCN1C(=O)C(C)(C)[NH3+]	ZINC000013675953	170576774	/nfs/dbraw/zinc/57/67/74/170576774.db2.gz	XPMXVLRTYROPLL-JTQLQIEISA-N	1	0	255.362	0.631	1	0	in-vivo	CCAFRO
O=S1(=O)CCSC[C@H](C[NH2+]Cc2ccco2)N1	ZINC000072137812	176322785	/nfs/dbraw/zinc/32/27/85/176322785.db2.gz	ICHGADKHYBJVRA-VIFPVBQESA-N	1	0	276.383	0.404	1	0		CCAFRO
O[C@@H]1C[NH2+]CC[C@H]1N1CCN(c2ccccc2)CC1	ZINC000038156624	134854338	/nfs/dbraw/zinc/85/43/38/134854338.db2.gz	XAQOFLJXKDBNNP-HUUCEWRRSA-N	1	0	261.369	0.531	1	0		CCAFRO
O[C@@H]1[C@@H]2c3cc4c(cc3C[N@H+]3CCC(=C[C@@H]1O)[C@H]23)OCO4	ZINC000007997745	170312986	/nfs/dbraw/zinc/31/29/86/170312986.db2.gz	XGVJWXAYKUHDOO-SRMUXQRQSA-N	1	0	287.315	0.749	1	0		CCAFRO
NC(=[NH2+])NCCNC(=O)c1cc2ccccc2cn1	ZINC000033819553	171821839	/nfs/dbraw/zinc/82/18/39/171821839.db2.gz	WCOYLVBFFIDYJF-UHFFFAOYSA-N	1	0	257.297	0.448	1	0		CCAFRO
N=C1NC(=[NH2+])N[C@H](C2CC2)N1OCc1ccccc1	ZINC000072104663	176315675	/nfs/dbraw/zinc/31/56/75/176315675.db2.gz	WTIXHXUWEFZZHQ-NSHDSACASA-N	1	0	259.313	0.799	1	0		CCAFRO
O=S1(=O)CCSC[C@@H](C[NH2+]Cc2ccco2)N1	ZINC000072137811	176322912	/nfs/dbraw/zinc/32/29/12/176322912.db2.gz	ICHGADKHYBJVRA-SECBINFHSA-N	1	0	276.383	0.404	3	0		CCAFRO
CC[C@H](C)[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000050027392	574415013	/nfs/dbraw/zinc/41/50/13/574415013.db2.gz	FMIIKPHLJKUXGE-IVZWLZJFSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
NC(=O)c1cccc2c1C(=O)N([C@H]1CCC[NH2+]C1)C2	ZINC000045367210	175363079	/nfs/dbraw/zinc/36/30/79/175363079.db2.gz	DXXLJBKLKLFCHK-JTQLQIEISA-N	1	0	259.309	0.493	1	0		CCAFRO
CCS(=O)(=O)Nc1cccc(C[C@@H]2C[NH+]=CN2)c1	ZINC000013580294	170565374	/nfs/dbraw/zinc/56/53/74/170565374.db2.gz	RTLHZOWTPGNYAU-GFCCVEGCSA-N	1	0	267.354	0.991	1	0		CCAFRO
CC1(C)COC(CC[NH2+][C@@H](CCCC[NH3+])C(=O)[O-])OC1	ZINC000040848870	174420084	/nfs/dbraw/zinc/42/00/84/174420084.db2.gz	LZAZFSOEKWZBBP-NSHDSACASA-N	1	0	288.388	0.947	1	0		CCAFRO
O[C@H]1[C@@H](O)CC[C@H]2[N@@H+]3CC[C@]21c1cc2c(cc1C3)OCO2	ZINC000006018155	560204441	/nfs/dbraw/zinc/20/44/41/560204441.db2.gz	DLYIURZCCWSUKD-MWNCTCPHSA-N	1	0	289.331	0.757	1	0	biogenic,in-vitro	CCAFRO
CCC[NH+](CCC)C[C@@H](O)CN1C(=O)NC(C)(C)C1=O	ZINC000000112255	169539904	/nfs/dbraw/zinc/53/99/04/169539904.db2.gz	UZDRICJPHFCLFL-LLVKDONJSA-N	1	0	285.388	0.800	3	0		CCAFRO
COCCN1CCC[C@@](O)(C[NH+]2CCCCCC2)C1=O	ZINC000015072728	285031193	/nfs/dbraw/zinc/03/11/93/285031193.db2.gz	VCJKERKHUGXKCK-OAHLLOKOSA-N	1	0	284.400	0.862	1	0		CCAFRO
CS(=O)(=O)c1ccc(F)cc1NCC1=[NH+]CCN1	ZINC000013473767	170553910	/nfs/dbraw/zinc/55/39/10/170553910.db2.gz	YYHDOUOUAFMQDK-UHFFFAOYSA-N	1	0	271.317	0.643	1	0		CCAFRO
O=C(C[C@H]1[NH2+]CC[C@@H]1O)Cn1cnc2ccccc2c1=O	ZINC000042989419	174940604	/nfs/dbraw/zinc/94/06/04/174940604.db2.gz	YWCPSEWHRYWOJN-KGLIPLIRSA-N	1	0	287.319	0.079	1	0		CCAFRO
CN(CCCc1cnn(C)c1)Cc1cc2n(n1)CC[NH2+]C2	ZINC000072159165	176329502	/nfs/dbraw/zinc/32/95/02/176329502.db2.gz	SGXTXJLEUKARNP-UHFFFAOYSA-N	1	0	288.399	0.784	1	0		CCAFRO
O=C1CCC[C@@H]([C@@H]2C[C@H](CO)[C@@H]3C[C@H](O)CC[N@H+]3C2)N1	ZINC000004098859	560196243	/nfs/dbraw/zinc/19/62/43/560196243.db2.gz	XFWSJSOEWSRENH-POQQGIQPSA-N	1	0	282.384	0.109	1	0	in-vitro	CCAFRO
NS(=O)(=O)c1ccc(COC(=O)CCC[NH3+])cc1	ZINC000038956201	174160759	/nfs/dbraw/zinc/16/07/59/174160759.db2.gz	ALSIWBCPYRNTNU-UHFFFAOYSA-N	1	0	272.326	0.116	1	0		CCAFRO
CC[NH2+]CCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]	ZINC000071332892	176126019	/nfs/dbraw/zinc/12/60/19/176126019.db2.gz	FNHMRDSRDCACAH-QMMMGPOBSA-N	1	0	251.239	0.551	1	0		CCAFRO
C[NH+]1CCN(c2cc(-c3c[nH]cn3)nc(N)n2)CC1	ZINC000040429720	536417367	/nfs/dbraw/zinc/41/73/67/536417367.db2.gz	MCSLSGYTPAVGEY-UHFFFAOYSA-N	1	0	259.317	0.201	1	0		CCAFRO
COc1cc(C[C@@H]2CNC(=[NH2+])N=C2N)cc(OC)c1OC	ZINC000013757781	581096146	/nfs/dbraw/zinc/09/61/46/581096146.db2.gz	POWGIEXWLGAZNH-SECBINFHSA-N	1	0	292.339	0.976	1	0		CCAFRO
O=C(Cc1cc(F)cc(Cl)c1)N[C@@H]1CC[NH2+]C[C@H]1O	ZINC000077439589	649442015	/nfs/dbraw/zinc/44/20/15/649442015.db2.gz	QMISAWHQPFBJIS-VXGBXAGGSA-N	1	0	286.734	0.861	1	0		CCAFRO
COc1cc(/C=C/C(=O)N2CC[NH2+]CC2)cc2c1OCO2	ZINC000095558230	185009561	/nfs/dbraw/zinc/00/95/61/185009561.db2.gz	DIDDZNZAKYBFOT-NSCUHMNNSA-N	1	0	290.319	0.869	1	0		CCAFRO
CC[C@@H]1C(=O)OC[C@@H]1Cc1cn(CCCO)c[n+]1C	ZINC000169339217	188659666	/nfs/dbraw/zinc/65/96/66/188659666.db2.gz	PKEYQLDSTUWHHW-AAEUAGOBSA-N	1	0	267.349	0.437	1	0		CCAFRO
CCc1c(O)[n+](CC2CC2)c2n(c1=O)CCS2	ZINC000028265735	171555060	/nfs/dbraw/zinc/55/50/60/171555060.db2.gz	UNHLQIJEXYOJPW-SECBINFHSA-N	1	0	253.347	0.907	1	0		CCAFRO
C[C@@H](CO)N1C(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@H]2C1=O	ZINC000049112317	524791308	/nfs/dbraw/zinc/79/13/08/524791308.db2.gz	WXAIGPYUQFJCQU-FPMFFAJLSA-N	1	0	288.347	0.484	1	0		CCAFRO
Cc1c(CN[C@H](c2c[nH]cn2)C2CC[NH2+]CC2)no[n+]1[O-]	ZINC000045498160	525728784	/nfs/dbraw/zinc/72/87/84/525728784.db2.gz	WIHAIVVUPXKGDP-ZDUSSCGKSA-N	1	0	292.343	0.170	1	0		CCAFRO
CC[C@H](C)[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000050027382	574415019	/nfs/dbraw/zinc/41/50/19/574415019.db2.gz	FMIIKPHLJKUXGE-AEJSXWLSSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
[NH3+][C@H](CCCCNC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000050028035	574415268	/nfs/dbraw/zinc/41/52/68/574415268.db2.gz	IQQFLPMUYTZRFF-CHWSQXEVSA-N	1	0	293.367	0.255	1	0	endogenous,in-vitro	CCAFRO
C[N@@H+]1CCC[C@@H](c2nc3c(cncc3C(N)=O)[nH]2)C1	ZINC000095601459	185015376	/nfs/dbraw/zinc/01/53/76/185015376.db2.gz	UUCFXIOLVPMJCD-MRVPVSSYSA-N	1	0	259.313	0.866	1	0		CCAFRO
C[N@@H+]1CCO[C@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1	ZINC000299842395	333187953	/nfs/dbraw/zinc/18/79/53/333187953.db2.gz	OXBXUUDWCJRNJH-AAEUAGOBSA-N	1	0	297.380	0.033	1	0		CCAFRO
CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC[NH3+]	ZINC000049180753	523674402	/nfs/dbraw/zinc/67/44/02/523674402.db2.gz	AHHFGEKSWVBFGA-POHAHGRESA-N	1	0	288.307	0.133	1	0		CCAFRO
NS(=O)(=O)c1ccc(CCC(=O)CCC[NH3+])cc1	ZINC000049116181	527170291	/nfs/dbraw/zinc/17/02/91/527170291.db2.gz	SFANCULTEIAOQB-UHFFFAOYSA-N	1	0	270.354	0.575	1	0		CCAFRO
O=C1C=CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@](O)(CN12)[C@@H]34	ZINC000059588600	560082599	/nfs/dbraw/zinc/08/25/99/560082599.db2.gz	RWGCPRXNEWRKMS-QHSBEEBCSA-N	1	0	262.353	0.763	1	0	biogenic,in-vitro	CCAFRO
O=c1cccc2n1C[C@@H]1CCC[N@@H+]3C[C@@H](O)C[C@H]2[C@H]13	ZINC000014711720	560224697	/nfs/dbraw/zinc/22/46/97/560224697.db2.gz	ZOODLPNNEYPMNC-OHTBPHCPSA-N	1	0	260.337	0.791	1	0	biogenic,in-vitro	CCAFRO
Nc1nc2c(s1)C[C@@H](CNC(=O)[C@@H]1CCC[NH2+]1)CC2	ZINC000103278174	185825591	/nfs/dbraw/zinc/82/55/91/185825591.db2.gz	LLEHSPCMDVAZAD-WPRPVWTQSA-N	1	0	280.397	0.698	1	0		CCAFRO
O[C@H]1C=C2[C@@H]3C[N@H+](Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1O	ZINC000006040948	170170978	/nfs/dbraw/zinc/17/09/78/170170978.db2.gz	JKZMYBLUKAMPKM-RFGFWPKPSA-N	1	0	287.315	0.749	1	0		CCAFRO
CC(C)(C)CN1C(=O)C(=O)NC[C@@H]1CCCC[NH3+]	ZINC000012726843	170505155	/nfs/dbraw/zinc/50/51/55/170505155.db2.gz	DNTHXUPUGUJFAQ-JTQLQIEISA-N	1	0	255.362	0.489	3	0		CCAFRO
COC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)C[NH3+]	ZINC000040465180	174274340	/nfs/dbraw/zinc/27/43/40/174274340.db2.gz	QEZLQZCMLILKQA-ABZNLYFFSA-N	1	0	262.309	0.402	1	0		CCAFRO
CC[C@H](C)[C@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050027984	574415224	/nfs/dbraw/zinc/41/52/24/574415224.db2.gz	WNESRVPCLOVNDN-AEJSXWLSSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
C[NH2+]C[C@@H](O)COc1cc2c(cc1OC)C(=O)[C@@H](C)OC2	ZINC000096908383	185128702	/nfs/dbraw/zinc/12/87/02/185128702.db2.gz	NDNUDWXMDAOXLC-MWLCHTKSSA-N	1	0	295.335	0.756	1	0		CCAFRO
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C)[NH2+][C@]21c2ccccc2NC1=O	ZINC000096299566	256888553	/nfs/dbraw/zinc/88/85/53/256888553.db2.gz	QKIYMDNBGNAZDY-VHJICNHVSA-N	1	0	299.330	0.447	2	0		CCAFRO
COC(=O)c1cnn2c1[nH]c(C1CC[NH2+]CC1)cc2=O	ZINC000020213289	171075855	/nfs/dbraw/zinc/07/58/55/171075855.db2.gz	IZHCNUQJSCAEGL-UHFFFAOYSA-N	1	0	276.296	0.689	1	0		CCAFRO
CC(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NN1CCCCC1	ZINC000028637626	171567667	/nfs/dbraw/zinc/56/76/67/171567667.db2.gz	FRSGUPFQTQVAPA-STQMWFEESA-N	1	0	296.415	0.478	1	0		CCAFRO
COc1ccc(CC2(C)N(O)c3ccccc3[N+]2=O)cc1	ZINC000045254760	175336826	/nfs/dbraw/zinc/33/68/26/175336826.db2.gz	DAJLAPAYBWIYBC-UHFFFAOYSA-N	1	0	284.315	0.646	1	0		CCAFRO
Cn1cc(C[C@H]2[C@@H](O)CC[N@@H+]2CC2CCOCC2)cn1	ZINC000299842438	333187704	/nfs/dbraw/zinc/18/77/04/333187704.db2.gz	GHJXKXUILXAWGU-GJZGRUSLSA-N	1	0	279.384	0.824	1	0		CCAFRO
Cc1cc(NCCCN2CC[NH2+]CC2)c2n[nH]c(=O)n2c1	ZINC000096907537	185127344	/nfs/dbraw/zinc/12/73/44/185127344.db2.gz	UIGOLTQPMBFMML-UHFFFAOYSA-N	1	0	290.371	0.038	1	0		CCAFRO
CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c([C@@H](O)CO)c1	ZINC000169346277	188660255	/nfs/dbraw/zinc/66/02/55/188660255.db2.gz	UNBUQEGAYCTBNM-OLZOCXBDSA-N	1	0	269.341	0.839	1	0		CCAFRO
O=C1CC[N@@H+](CCc2ccccc2)CCN1CCO	ZINC000015937229	170683218	/nfs/dbraw/zinc/68/32/18/170683218.db2.gz	VWWRDERSRBSEEN-UHFFFAOYSA-N	1	0	262.353	0.756	3	0		CCAFRO
C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CC[NH3+])cc1	ZINC000027106956	171507704	/nfs/dbraw/zinc/50/77/04/171507704.db2.gz	BXWPBOQFUBBAKS-VIFPVBQESA-N	1	0	274.324	0.834	1	0		CCAFRO
CC[NH2+]CCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]	ZINC000071332893	176126038	/nfs/dbraw/zinc/12/60/38/176126038.db2.gz	FNHMRDSRDCACAH-MRVPVSSYSA-N	1	0	251.239	0.551	1	0		CCAFRO
CC(C)C[C@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000069487349	574416055	/nfs/dbraw/zinc/41/60/55/574416055.db2.gz	GVWQSFGZRURPMG-VIFPVBQESA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
OC[C@H]1C[N@H+](CCCc2ccccc2)C[C@@H](O)[C@@H]1O	ZINC000024805808	581101420	/nfs/dbraw/zinc/10/14/20/581101420.db2.gz	NKARZGURZMIRMA-RBSFLKMASA-N	1	0	265.353	0.265	1	0	in-vivo	CCAFRO
C[N@@H+]1C[C@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2C1	ZINC000095601363	185015393	/nfs/dbraw/zinc/01/53/93/185015393.db2.gz	AZDQEZGLKNPWJS-QWHCGFSZSA-N	1	0	266.366	0.762	3	0		CCAFRO
C[NH2+][C@@H]1CCN(c2cc(N(C)C(C)C)nc(N)n2)C1	ZINC000071340992	176130640	/nfs/dbraw/zinc/13/06/40/176130640.db2.gz	LFLJQIAXEUZUCD-SNVBAGLBSA-N	1	0	264.377	0.702	1	0		CCAFRO
CO[C@H]1O[C@H](CO)C[N@H+](Cc2ccccc2)C[C@H]1O	ZINC000072179442	176334651	/nfs/dbraw/zinc/33/46/51/176334651.db2.gz	GZZNBNBZFXLZQF-MJBXVCDLSA-N	1	0	267.325	0.213	1	0		CCAFRO
O=c1nc(N2CC[NH2+]CC2)oc2cc(Cl)oc(=O)c12	ZINC000001862908	134638131	/nfs/dbraw/zinc/63/81/31/134638131.db2.gz	KGEBJQUIGXMOMM-UHFFFAOYSA-N	1	0	283.671	0.204	1	0		CCAFRO
C[NH2+][C@@H]1CCN(c2cc(N)nc(NC(C)C)n2)C1	ZINC000071341020	176130316	/nfs/dbraw/zinc/13/03/16/176130316.db2.gz	UWCHDBZRYBZKIZ-SECBINFHSA-N	1	0	250.350	0.677	1	0		CCAFRO
c1cnc(N2CCO[C@@H]3C[N@@H+](CC4CC4)C[C@H]32)nc1	ZINC000299842884	333187706	/nfs/dbraw/zinc/18/77/06/333187706.db2.gz	JSNCOUGOFJPMTA-CHWSQXEVSA-N	1	0	260.341	0.776	1	0		CCAFRO
C[NH2+]C[C@@H](O)COc1c(OC)ccc2c1CO[C@H](C)C2=O	ZINC000096908411	185127996	/nfs/dbraw/zinc/12/79/96/185127996.db2.gz	KRQYXKDLCMOLCS-NXEZZACHSA-N	1	0	295.335	0.756	1	0		CCAFRO
OC[C@@H]1[C@@H](O)[C@@H](O)C[N@@H+]1Cc1ccc2ccccc2c1	ZINC000040414250	174255232	/nfs/dbraw/zinc/25/52/32/174255232.db2.gz	YHXRTQGKUIGOEA-OWCLPIDISA-N	1	0	273.332	0.738	1	0		CCAFRO
O=C([C@@H]1CC[NH2+]C1)N1CCc2cccc3c2[C@@H]1CNC3=O	ZINC000045353360	175361607	/nfs/dbraw/zinc/36/16/07/175361607.db2.gz	RTGWVCMGSSYDLE-YPMHNXCESA-N	1	0	285.347	0.465	1	0		CCAFRO
O=C([C@@H]1CC[NH2+]C1)N1CCc2cccc3c2[C@H]1CNC3=O	ZINC000045353364	175361886	/nfs/dbraw/zinc/36/18/86/175361886.db2.gz	RTGWVCMGSSYDLE-DGCLKSJQSA-N	1	0	285.347	0.465	1	0		CCAFRO
CCCS(=O)(=O)NCC[NH2+]C[C@@H](O)c1ccccc1	ZINC000040639788	174363587	/nfs/dbraw/zinc/36/35/87/174363587.db2.gz	NULCSQMAHGHTEU-CYBMUJFWSA-N	1	0	286.397	0.639	1	0		CCAFRO
CC(C)[NH2+][C@@H]1CO[C@H](CNC(=O)c2ccccc2)[C@H]1O	ZINC000077264274	177246456	/nfs/dbraw/zinc/24/64/56/177246456.db2.gz	FRSZKBVHGGAZOV-MCIONIFRSA-N	1	0	278.352	0.543	1	0		CCAFRO
C/C=C(\C)C(=O)OC1C[C@@H]2[C@@H](O)[C@@H](O)[C@H](C1)[N@H+]2C	ZINC000000900482	560179602	/nfs/dbraw/zinc/17/96/02/560179602.db2.gz	YZFJTFVPCWEPND-LTDHHRLMSA-N	1	0	255.314	0.063	1	0	biogenic,in-vitro	CCAFRO
CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000034266410	571750588	/nfs/dbraw/zinc/75/05/88/571750588.db2.gz	UWBDLNOCIDGPQE-UTLUCORTSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2C)c2ccccc2NC1=O	ZINC000034904342	285175294	/nfs/dbraw/zinc/17/52/94/285175294.db2.gz	QKIYMDNBGNAZDY-BAGHIHEASA-N	1	0	299.330	0.447	2	0		CCAFRO
CC(C)[C@](O)(C(=O)OC[C@H]1CC[N@@H+]2CCC[C@@H]12)[C@@H](C)O	ZINC000006036032	170170509	/nfs/dbraw/zinc/17/05/09/170170509.db2.gz	BWQSLRZZOVFVHJ-GUIRCDHDSA-N	1	0	285.384	0.782	1	0		CCAFRO
CS(=O)(=O)c1c(F)cccc1NCC1=[NH+]CCN1	ZINC000013473763	170553640	/nfs/dbraw/zinc/55/36/40/170553640.db2.gz	FFVMPJRYEFKURT-UHFFFAOYSA-N	1	0	271.317	0.643	1	0		CCAFRO
O=S1(=O)CCCc2cccc(NCC3=[NH+]CCN3)c21	ZINC000013473777	170554251	/nfs/dbraw/zinc/55/42/51/170554251.db2.gz	WAXAHQBOIDNYSY-UHFFFAOYSA-N	1	0	279.365	0.820	1	0		CCAFRO
OC[C@@H]1[C@@H](O)[C@@H](O)C[N@@H+]1Cc1ccc2cccnc2c1	ZINC000040430089	174259431	/nfs/dbraw/zinc/25/94/31/174259431.db2.gz	RPAZGBGLLMBZPE-QLFBSQMISA-N	1	0	274.320	0.133	1	0		CCAFRO
Cc1cc(OCC[NH3+])nc2sc(C(N)=O)c(N)c21	ZINC000045283647	175353547	/nfs/dbraw/zinc/35/35/47/175353547.db2.gz	AJTFMFKDVIABDI-UHFFFAOYSA-N	1	0	266.326	0.623	1	0		CCAFRO
C[NH2+][C@@H]1CCN(c2cc(N)nc(N(C)C(C)C)n2)C1	ZINC000071340988	176130338	/nfs/dbraw/zinc/13/03/38/176130338.db2.gz	VOKNXLPPDJDMCQ-SNVBAGLBSA-N	1	0	264.377	0.702	1	0		CCAFRO
CSCC[C@@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100387626	574417992	/nfs/dbraw/zinc/41/79/92/574417992.db2.gz	SBPHISIAQPPXFJ-MRVPVSSYSA-N	1	0	277.390	0.597	1	0	endogenous,in-vitro	CCAFRO
C[NH2+]C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1	ZINC000029347882	171594904	/nfs/dbraw/zinc/59/49/04/171594904.db2.gz	LRURPCWWHURDFA-JTQLQIEISA-N	1	0	274.342	0.017	1	0		CCAFRO
Cc1ccc(S(=O)(=O)N[C@H](CO)CCCC[NH3+])cc1	ZINC000040834629	174417655	/nfs/dbraw/zinc/41/76/55/174417655.db2.gz	MTQHMYDHNOKFPI-LBPRGKRZSA-N	1	0	286.397	0.763	1	0		CCAFRO
C[NH2+][C@@H]1CCN(c2cc(NC(C)C)nc(N)n2)C1	ZINC000071340483	176130634	/nfs/dbraw/zinc/13/06/34/176130634.db2.gz	XOJGZLKPRQBGOK-SECBINFHSA-N	1	0	250.350	0.677	1	0		CCAFRO
Cc1cc2c(c(N)nn2C)c(N2CC[NH+](C)CC2)n1	ZINC000072112300	176317372	/nfs/dbraw/zinc/31/73/72/176317372.db2.gz	JBYRQMUVCVAEET-UHFFFAOYSA-N	1	0	260.345	0.611	1	0		CCAFRO
Cc1cccc(CN2C(=O)CO[C@H]3CN(CCO)C[C@@H]32)c1	ZINC000299842643	333187785	/nfs/dbraw/zinc/18/77/85/333187785.db2.gz	IBEAHMAIGRQGOT-GJZGRUSLSA-N	1	0	290.363	0.399	1	0		CCAFRO
O=C1[C@H](O)CC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34	ZINC000059586071	560083009	/nfs/dbraw/zinc/08/30/09/560083009.db2.gz	WZKRTWRYJWGESZ-MRTXSQPYSA-N	1	0	264.369	0.843	1	0	biogenic,in-vitro	CCAFRO
O[C@H]1[C@@H](O)C=C2CC[N@@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5	ZINC000033832344	560088338	/nfs/dbraw/zinc/08/83/38/560088338.db2.gz	XGVJWXAYKUHDOO-KSYCFECVSA-N	1	0	287.315	0.749	1	0	biogenic,in-vitro	CCAFRO
CC(C)C[C@@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050028026	574415264	/nfs/dbraw/zinc/41/52/64/574415264.db2.gz	CERMZLZQCYKVKX-NXEZZACHSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
CC(=O)N[C@H]1[C@H]([NH+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+]	ZINC000014944936	581098645	/nfs/dbraw/zinc/09/86/45/581098645.db2.gz	ATFBWSUHEBLLLQ-BFHYXJOUSA-N	1	0	295.383	0.478	1	0		CCAFRO
C[NH2+]C[C@@H](O)COc1c(OC)ccc2c1CO[C@@H](C)C2=O	ZINC000096908412	185127509	/nfs/dbraw/zinc/12/75/09/185127509.db2.gz	KRQYXKDLCMOLCS-VHSXEESVSA-N	1	0	295.335	0.756	1	0		CCAFRO
CC[C@H]1C(=O)OC[C@H]1Cc1cn(CCCO)c[n+]1C	ZINC000169339224	188660017	/nfs/dbraw/zinc/66/00/17/188660017.db2.gz	PKEYQLDSTUWHHW-DGCLKSJQSA-N	1	0	267.349	0.437	1	0		CCAFRO
NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)c1ccccc1	ZINC000045338743	175360756	/nfs/dbraw/zinc/36/07/56/175360756.db2.gz	BSXGHLFMKBVNIF-GJZGRUSLSA-N	1	0	297.358	0.899	1	0		CCAFRO
Nc1nc(N2CCCC2)cc(N2C[C@@H]3CCC[NH2+][C@@H]3C2)n1	ZINC000071341788	176130697	/nfs/dbraw/zinc/13/06/97/176130697.db2.gz	CIAJCBHTDCHXLB-NWDGAFQWSA-N	1	0	288.399	0.847	1	0		CCAFRO
CC(C)C[C@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050027940	574415166	/nfs/dbraw/zinc/41/51/66/574415166.db2.gz	CERMZLZQCYKVKX-UWVGGRQHSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
[NH3+]CCc1cc(NCc2n[nH]c(=O)c3ccccc23)ncn1	ZINC000039438207	184547158	/nfs/dbraw/zinc/54/71/58/184547158.db2.gz	VQTMAVYDOMGXFM-UHFFFAOYSA-N	1	0	296.334	0.826	1	0		CCAFRO
CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1=NC(=O)N=2	ZINC000025421991	171457808	/nfs/dbraw/zinc/45/78/08/171457808.db2.gz	ANAWRRAUQXSHKD-VIFPVBQESA-N	1	0	277.324	0.187	1	0		CCAFRO
[NH3+]CCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000050027774	571768961	/nfs/dbraw/zinc/76/89/61/571768961.db2.gz	FADYJNXDPBKVCA-CHWSQXEVSA-N	1	0	293.367	0.255	1	0	endogenous,in-man	CCAFRO
CC[NH+]1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O	ZINC000091693969	180229060	/nfs/dbraw/zinc/22/90/60/180229060.db2.gz	CHRPOBBYFSGOLW-UHFFFAOYSA-N	1	0	298.412	0.538	1	0		CCAFRO
CN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(N)(=O)=O	ZINC000029219294	171590317	/nfs/dbraw/zinc/59/03/17/171590317.db2.gz	FIRKZOVTFZHYCV-OCCSQVGLSA-N	1	0	295.408	0.884	1	0		CCAFRO
NC(=O)c1cccc2c1C(=O)N(CC1CC[NH2+]CC1)C2	ZINC000045354774	175362002	/nfs/dbraw/zinc/36/20/02/175362002.db2.gz	USEJUINGLOHDIJ-UHFFFAOYSA-N	1	0	273.336	0.741	1	0		CCAFRO
O=C([C@@H]1CCC[NH2+]1)N1CCc2cccc3c2[C@H]1CNC3=O	ZINC000045392708	175375557	/nfs/dbraw/zinc/37/55/57/175375557.db2.gz	CHASFUKBGGUFKP-QWHCGFSZSA-N	1	0	285.347	0.608	1	0		CCAFRO
C[C@H](CO)N1C(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@H]2C1=O	ZINC000049112318	524546889	/nfs/dbraw/zinc/54/68/89/524546889.db2.gz	WXAIGPYUQFJCQU-BNOWGMLFSA-N	1	0	288.347	0.484	1	0		CCAFRO
CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000034266412	571750904	/nfs/dbraw/zinc/75/09/04/571750904.db2.gz	UWBDLNOCIDGPQE-LPEHRKFASA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
C[C@@H]1C[C@@H]([NH2+]CCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026717203	171496229	/nfs/dbraw/zinc/49/62/29/171496229.db2.gz	AYJDCDFTVZFKTB-GZENYHORSA-N	1	0	265.353	0.310	1	0		CCAFRO
C[C@H]1C[C@@H]([NH2+]CCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026717207	171496288	/nfs/dbraw/zinc/49/62/88/171496288.db2.gz	AYJDCDFTVZFKTB-NBRWMIFNSA-N	1	0	265.353	0.310	1	0		CCAFRO
CCN(CCO)C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH3+]	ZINC000026976875	171504489	/nfs/dbraw/zinc/50/44/89/171504489.db2.gz	UUPXUWJLWPISHR-UKRRQHHQSA-N	1	0	262.353	0.744	1	0		CCAFRO
O[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@H]([C@H]23)[C@@H]1O)OCO5	ZINC000003978240	560192266	/nfs/dbraw/zinc/19/22/66/560192266.db2.gz	XGVJWXAYKUHDOO-BJKJVOPESA-N	1	0	287.315	0.749	1	0	in-vitro	CCAFRO
[NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000050027019	571765638	/nfs/dbraw/zinc/76/56/38/571765638.db2.gz	FADYJNXDPBKVCA-QWHCGFSZSA-N	1	0	293.367	0.255	1	0	endogenous,in-man	CCAFRO
CC1(Cc2ccccc2)N(O)c2ccccc2[N+]1=O	ZINC000045254762	175336612	/nfs/dbraw/zinc/33/66/12/175336612.db2.gz	MBQSBZXJKNDKLC-UHFFFAOYSA-N	1	0	254.289	0.637	1	0		CCAFRO
NC(=O)c1cccc2c1C(=O)N(C1CC[NH2+]CC1)C2	ZINC000045367153	175363183	/nfs/dbraw/zinc/36/31/83/175363183.db2.gz	KISOFIKBJFDVKM-UHFFFAOYSA-N	1	0	259.309	0.493	1	0	in-vitro	CCAFRO
O[C@H]1CC[NH2+]C[C@H]1N1CCN(c2ccccc2)CC1	ZINC000040565261	134865584	/nfs/dbraw/zinc/86/55/84/134865584.db2.gz	XFSZVQLUQJUHJO-CABCVRRESA-N	1	0	261.369	0.531	1	0		CCAFRO
CCC[C@H](CC)[NH2+][C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@@H]1NC(C)=O	ZINC000027108015	171507994	/nfs/dbraw/zinc/50/79/94/171507994.db2.gz	DGJLREGINMZRNR-FQUUOJAGSA-N	1	0	297.399	0.770	1	0		CCAFRO
COC(=O)/C=C/[C@@H](Cc1ccccc1)NC(=O)C[NH3+]	ZINC000040465179	174274586	/nfs/dbraw/zinc/27/45/86/174274586.db2.gz	QEZLQZCMLILKQA-GUOLPTJISA-N	1	0	262.309	0.402	1	0		CCAFRO
Nc1nc(N2CCCC2)cc(N2C[C@H]3CCC[NH2+][C@@H]3C2)n1	ZINC000071341789	176130312	/nfs/dbraw/zinc/13/03/12/176130312.db2.gz	CIAJCBHTDCHXLB-VXGBXAGGSA-N	1	0	288.399	0.847	1	0		CCAFRO
CC[C@H](C)C(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000069487435	574416071	/nfs/dbraw/zinc/41/60/71/574416071.db2.gz	BZDVRJGFRJCGLG-DTWKUNHWSA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
Nc1nc2nc[nH]c2c(OCc2ccccc2C[NH3+])n1	ZINC000040943336	174437829	/nfs/dbraw/zinc/43/78/29/174437829.db2.gz	ZPNFLTRENSJFNF-UHFFFAOYSA-N	1	0	270.296	0.973	1	0		CCAFRO
C[C@H]1C[C@H](O)[C@@]23CCC[N@@H+]4CCC[C@@]42C(=O)C[C@H]3[C@H]1O	ZINC000070454093	560048781	/nfs/dbraw/zinc/04/87/81/560048781.db2.gz	XPIVPCYGYLMOCY-DNHGYJIUSA-N	1	0	279.380	0.952	1	0	biogenic,in-vitro	CCAFRO
C[NH2+]CCCc1cnn(CC(=O)N2CCCC2)c1	ZINC000585142727	567899862	/nfs/dbraw/zinc/89/98/62/567899862.db2.gz	CAOBGORWAHSVJX-UHFFFAOYSA-N	1	0	250.346	0.658	2	0		CCAFRO
CCN(CC)C(=O)Cn1cc(CCC[NH2+]C)cn1	ZINC000585143004	570252537	/nfs/dbraw/zinc/25/25/37/570252537.db2.gz	UIUQAQRCMPFJPL-UHFFFAOYSA-N	1	0	252.362	0.904	2	0		CCAFRO
COc1cc(C[C@H]2CNC(=[NH2+])N=C2N)cc(OC)c1OC	ZINC000013757783	581096257	/nfs/dbraw/zinc/09/62/57/581096257.db2.gz	POWGIEXWLGAZNH-VIFPVBQESA-N	1	0	292.339	0.557	1	0		CCAFRO
CC(C)C(=O)NCC[NH2+]C[C@H](O)COc1ccc(O)cc1	ZINC000026942516	171503561	/nfs/dbraw/zinc/50/35/61/171503561.db2.gz	GQFLZIFVSDQCIK-ZDUSSCGKSA-N	1	0	296.367	0.494	1	0		CCAFRO
C[NH2+][C@@H]1CCN(c2cc(N)nc(NCC(C)C)n2)C1	ZINC000071341945	176130350	/nfs/dbraw/zinc/13/03/50/176130350.db2.gz	GCRPPSFRMMXKJN-SNVBAGLBSA-N	1	0	264.377	0.925	1	0		CCAFRO
N=C1NC(=[NH2+])N[C@@H](C2CC2)N1OCc1ccccc1	ZINC000072104662	176315790	/nfs/dbraw/zinc/31/57/90/176315790.db2.gz	WTIXHXUWEFZZHQ-LLVKDONJSA-N	1	0	259.313	0.799	1	0		CCAFRO
CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000069485940	574415532	/nfs/dbraw/zinc/41/55/32/574415532.db2.gz	FMIIKPHLJKUXGE-BBBLOLIVSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
Oc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@]314	ZINC000044964014	574414850	/nfs/dbraw/zinc/41/48/50/574414850.db2.gz	ONBWJWYUHXVEJS-IZOFXSDTSA-N	1	0	271.316	0.856	1	0	endogenous,world	CCAFRO
CC(C)CC(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000069487444	574416109	/nfs/dbraw/zinc/41/61/09/574416109.db2.gz	UBGWTRVNIYQLBE-SECBINFHSA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
O[C@@H]1CC[NH2+]C[C@H]1N1CCN(c2ccccc2)CC1	ZINC000040565265	134865853	/nfs/dbraw/zinc/86/58/53/134865853.db2.gz	XFSZVQLUQJUHJO-HUUCEWRRSA-N	1	0	261.369	0.531	1	0		CCAFRO
C[NH2+]Cc1cn(CCNC(C)=O)c2nc(OC)ccc12	ZINC000071319327	176122289	/nfs/dbraw/zinc/12/22/89/176122289.db2.gz	BNECBUSPJTTYQW-UHFFFAOYSA-N	1	0	276.340	0.900	1	0		CCAFRO
C[NH2+][C@H]1CCN(c2cc(N3CCCC3)nc(N)n2)C1	ZINC000071341965	176130578	/nfs/dbraw/zinc/13/05/78/176130578.db2.gz	LHEZCRHIKJOQOE-JTQLQIEISA-N	1	0	262.361	0.457	1	0		CCAFRO
O=C1NCCN(CC2CC[NH+](CC3CCCC3)CC2)C1=O	ZINC000061936156	527067515	/nfs/dbraw/zinc/06/75/15/527067515.db2.gz	OIPZWKQZFQDJFB-UHFFFAOYSA-N	1	0	293.411	0.847	3	0		CCAFRO
CSCC[C@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100387628	574418026	/nfs/dbraw/zinc/41/80/26/574418026.db2.gz	SBPHISIAQPPXFJ-QMMMGPOBSA-N	1	0	277.390	0.597	1	0	endogenous,in-vitro	CCAFRO
C=Cc1c(C)nn(CCCN2CC[NH+](C)CC2)c(=O)c1N	ZINC000045314666	175357571	/nfs/dbraw/zinc/35/75/71/175357571.db2.gz	ZMGZNCAHEUSDKF-UHFFFAOYSA-N	1	0	291.399	0.414	1	0		CCAFRO
[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1	ZINC000045354729	175362233	/nfs/dbraw/zinc/36/22/33/175362233.db2.gz	CMRJLFIBQUMNPF-LBPRGKRZSA-N	1	0	295.770	0.906	1	0		CCAFRO
CN(C)c1nccnc1N1CC[C@@]2(O)CC[NH2+]C[C@H]2C1	ZINC000095376381	136516584	/nfs/dbraw/zinc/51/65/84/136516584.db2.gz	HYIOZUKJVKURPR-FZMZJTMJSA-N	1	0	277.372	0.093	1	0		CCAFRO
CS(=O)(=O)Nc1cc(O)cc([C@H](O)C[NH2+]C2CC2)c1	ZINC000169325136	188658731	/nfs/dbraw/zinc/65/87/31/188658731.db2.gz	FLHQVFNVIFQRHL-GFCCVEGCSA-N	1	0	286.353	0.549	1	0		CCAFRO
COc1ccc2c(c1OC)CC[C@H]([NH+](CCO)CCO)C2	ZINC000029554357	171603254	/nfs/dbraw/zinc/60/32/54/171603254.db2.gz	UDUXMBZHSOBEJM-ZDUSSCGKSA-N	1	0	295.379	0.848	1	0		CCAFRO
O=S(=O)(c1ccc2c(c1)CC[NH2+]CC2)N1CCOCC1	ZINC000040950220	174438396	/nfs/dbraw/zinc/43/83/96/174438396.db2.gz	JBRSFEIYDIXRQO-UHFFFAOYSA-N	1	0	296.392	0.396	1	0		CCAFRO
Cn1c2c(c(=O)n1Cc1ccccc1)CC[NH2+]CC2	ZINC000045299787	175354948	/nfs/dbraw/zinc/35/49/48/175354948.db2.gz	UMCHVGPMZOXWPI-UHFFFAOYSA-N	1	0	257.337	0.923	1	0		CCAFRO
[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000050027927	574415185	/nfs/dbraw/zinc/41/51/85/574415185.db2.gz	IQQFLPMUYTZRFF-STQMWFEESA-N	1	0	293.367	0.255	1	0	endogenous,in-vitro	CCAFRO
CSC[C@@H](CO)C[NH2+]Cc1c[nH]c2c1ncnc2N	ZINC000084690857	178915365	/nfs/dbraw/zinc/91/53/65/178915365.db2.gz	NYXKMBKLUHCNNO-MRVPVSSYSA-N	1	0	281.385	0.601	1	0		CCAFRO
C[C@H]1C[C@H](O)[C@]23CCC[N@@H+]4CCC[C@]42C(=O)C[C@@H]3[C@H]1O	ZINC000095918626	560055020	/nfs/dbraw/zinc/05/50/20/560055020.db2.gz	XPIVPCYGYLMOCY-MRISCKSKSA-N	1	0	279.380	0.952	1	0	biogenic,in-vitro	CCAFRO
O=C1[C@@H](O)CC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34	ZINC000039153277	560081947	/nfs/dbraw/zinc/08/19/47/560081947.db2.gz	WZKRTWRYJWGESZ-ZSLBOAEBSA-N	1	0	264.369	0.843	1	0	biogenic,in-vitro	CCAFRO
[NH3+][C@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050028034	574415259	/nfs/dbraw/zinc/41/52/59/574415259.db2.gz	IQQFLPMUYTZRFF-QWHCGFSZSA-N	1	0	293.367	0.255	1	0	endogenous,in-vitro	CCAFRO
CSCCC(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000100387480	574417972	/nfs/dbraw/zinc/41/79/72/574417972.db2.gz	MBRZCJOWNPCRFW-MRVPVSSYSA-N	1	0	277.390	0.597	1	0	endogenous,in-vitro	CCAFRO
C[NH2+]C[C@@H](O)COc1cc2c(cc1OC)CO[C@H](C)C2=O	ZINC000096908439	185128365	/nfs/dbraw/zinc/12/83/65/185128365.db2.gz	OLCCJFSTCAMFTP-MWLCHTKSSA-N	1	0	295.335	0.756	1	0		CCAFRO
O=C(C[NH2+][C@@H]1C[C@H]2C[C@@H]1CCC2)N1CCC[C@H]1C(O)O	ZINC000036310839	172599701	/nfs/dbraw/zinc/59/97/01/172599701.db2.gz	PVJXCUHDUBMQIG-XQHKEYJVSA-N	1	0	282.384	0.456	1	0		CCAFRO
CC(C)(C)[NH2+]C[C@@H](O)COc1nsnc1NCCO	ZINC000040505467	174301534	/nfs/dbraw/zinc/30/15/34/174301534.db2.gz	ATTFJZVUWAYAIV-MRVPVSSYSA-N	1	0	290.389	0.070	1	0		CCAFRO
N=C1NC(=[NH2+])NC2(CCC2)N1OCc1ccccc1	ZINC000072104768	176315738	/nfs/dbraw/zinc/31/57/38/176315738.db2.gz	BJBDENXRFOHTKA-UHFFFAOYSA-N	1	0	259.313	0.943	1	0		CCAFRO
O=S1(=O)N(C2CC2)CCCN1C1CC[NH2+]CC1	ZINC000218011838	351953386	/nfs/dbraw/zinc/95/33/86/351953386.db2.gz	ZQRPMZYHGFIGEM-UHFFFAOYSA-N	1	0	259.375	0.153	2	0		CCAFRO
CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1[NH3+]	ZINC000017301878	286118591	/nfs/dbraw/zinc/11/85/91/286118591.db2.gz	GQJOKDVZCWTBHR-VZKILSJISA-N	1	0	281.308	0.160	1	0		CCAFRO
Cc1cccc(C)c1OC[C@H](O)CN1CC[NH2+]CC1	ZINC000019668772	170835015	/nfs/dbraw/zinc/83/50/15/170835015.db2.gz	JSUDAKCNXMGDIK-CQSZACIVSA-N	1	0	264.369	0.948	1	0		CCAFRO
NC(=[NH2+])NCCCNC(=O)c1cc2ccccc2cn1	ZINC000033819554	171821697	/nfs/dbraw/zinc/82/16/97/171821697.db2.gz	GMIKQUCCHAMLKA-UHFFFAOYSA-N	1	0	271.324	0.838	1	0		CCAFRO
NC(=O)[C@@H](CCCNC(=[NH2+])CF)NC(=O)c1ccccc1	ZINC000095558646	185009434	/nfs/dbraw/zinc/00/94/34/185009434.db2.gz	OLFDULIIJWCYCK-LLVKDONJSA-N	1	0	294.330	0.587	1	0		CCAFRO
COCCN1CCC[C@](O)(C[NH+]2CCCCCC2)C1=O	ZINC000015072729	285039625	/nfs/dbraw/zinc/03/96/25/285039625.db2.gz	VCJKERKHUGXKCK-HNNXBMFYSA-N	1	0	284.400	0.862	1	0		CCAFRO
CCCn1c2[nH]c([C@@H](C)[NH3+])nc2c(=O)n(CCC)c1=O	ZINC000013861079	170605153	/nfs/dbraw/zinc/60/51/53/170605153.db2.gz	BNEBFYBXUAPCQU-MRVPVSSYSA-N	1	0	279.344	0.726	1	0		CCAFRO
O=C([C@H]1CC[NH2+]C1)N1CCc2cccc3c2[C@H]1CNC3=O	ZINC000045353372	175361452	/nfs/dbraw/zinc/36/14/52/175361452.db2.gz	RTGWVCMGSSYDLE-WCQYABFASA-N	1	0	285.347	0.465	1	0		CCAFRO
O=C(C1C[NH2+]C1)N1CCc2cccc3c2[C@@H]1CNC3=O	ZINC000045353376	175361819	/nfs/dbraw/zinc/36/18/19/175361819.db2.gz	GNEVMDATFXPSDM-LBPRGKRZSA-N	1	0	271.320	0.075	1	0		CCAFRO
C[NH2+][C@@H]1CCN(c2cc(N3CCCC3)nc(N)n2)C1	ZINC000071332895	176125883	/nfs/dbraw/zinc/12/58/83/176125883.db2.gz	LHEZCRHIKJOQOE-SNVBAGLBSA-N	1	0	262.361	0.457	1	0		CCAFRO
CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2[NH3+])O1	ZINC000256001343	281416433	/nfs/dbraw/zinc/41/64/33/281416433.db2.gz	SHQAHGPRANRAGI-SOYHJAILSA-N	1	0	259.302	0.342	1	0		CCAFRO
CC[C@@H](C)C(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000069487438	574416053	/nfs/dbraw/zinc/41/60/53/574416053.db2.gz	BZDVRJGFRJCGLG-BDAKNGLRSA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1C[C@@H](O)CC[N@@H+]1C3	ZINC000085531109	560073283	/nfs/dbraw/zinc/07/32/83/560073283.db2.gz	JVYKIBAJVKEZSQ-HTVCTNPSSA-N	1	0	264.369	0.843	1	0	biogenic,in-vitro	CCAFRO
CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)c(O)c1	ZINC000005420128	170097273	/nfs/dbraw/zinc/09/72/73/170097273.db2.gz	WBYKOYHCMBYVTF-LBPRGKRZSA-N	1	0	288.369	0.795	1	0		CCAFRO
C[NH+]1CCN(c2nc3ccccc3n2CCO)CC1	ZINC000038142532	174134297	/nfs/dbraw/zinc/13/42/97/174134297.db2.gz	VWVRTMZJUPDGKG-UHFFFAOYSA-N	1	0	260.341	0.780	1	0		CCAFRO
CC(=O)NC[C@@]1([NH3+])CCN(c2ncnc3[nH]cc(C)c32)C1	ZINC000053298442	519672164	/nfs/dbraw/zinc/67/21/64/519672164.db2.gz	JHGYMHRYBDBXOU-AWEZNQCLSA-N	1	0	288.355	0.310	1	0		CCAFRO
CC[C@H](C)[C@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050027981	574415210	/nfs/dbraw/zinc/41/52/10/574415210.db2.gz	WNESRVPCLOVNDN-GUBZILKMSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
CC[C@@H](C)C(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000069487432	574416067	/nfs/dbraw/zinc/41/60/67/574416067.db2.gz	BZDVRJGFRJCGLG-RKDXNWHRSA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
C[NH2+]C[C@H](O)COc1cc2c(cc1OC)C(=O)[C@H](C)OC2	ZINC000096908386	185127948	/nfs/dbraw/zinc/12/79/48/185127948.db2.gz	NDNUDWXMDAOXLC-ONGXEEELSA-N	1	0	295.335	0.756	1	0		CCAFRO
NC(=O)c1cccc2c1C(=O)N(C[C@@H]1CCC[NH2+]1)C2	ZINC000045336873	175360843	/nfs/dbraw/zinc/36/08/43/175360843.db2.gz	XGTOVXYKFYVZOQ-JTQLQIEISA-N	1	0	259.309	0.493	1	0		CCAFRO
CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000069485936	574415535	/nfs/dbraw/zinc/41/55/35/574415535.db2.gz	FMIIKPHLJKUXGE-OPRDCNLKSA-N	1	0	259.350	0.058	1	0	endogenous,in-man	CCAFRO
NC(=O)c1cc2c(C[NH3+])cc(C(F)(F)F)nc2nc1N	ZINC000095555682	185007874	/nfs/dbraw/zinc/00/78/74/185007874.db2.gz	WAPKWUZYVZACQU-UHFFFAOYSA-N	1	0	285.229	0.788	1	0		CCAFRO
Cc1cnc(CNC(=O)[C@@]23CCO[C@@H]2CC[NH2+]C3)cn1	ZINC000096038802	185069390	/nfs/dbraw/zinc/06/93/90/185069390.db2.gz	UXQZIIUFKFEVIZ-TZMCWYRMSA-N	1	0	276.340	0.170	1	0		CCAFRO
C[NH2+]C[C@@H](O)COc1cc2c(cc1OC)CO[C@@H](C)C2=O	ZINC000096908440	185127937	/nfs/dbraw/zinc/12/79/37/185127937.db2.gz	OLCCJFSTCAMFTP-GXSJLCMTSA-N	1	0	295.335	0.756	1	0		CCAFRO
O=C(O[C@@H]1CC[N@H+]2CC[C@H](O)[C@@H]12)c1ccccc1O	ZINC000069482421	560078319	/nfs/dbraw/zinc/07/83/19/560078319.db2.gz	ZOKDGCWOVDTLDO-XQQFMLRXSA-N	1	0	263.293	0.757	1	0	biogenic,in-vitro	CCAFRO
CC(C)n1cnc2c1nc(NCCCO)nc2NC(N)=[NH2+]	ZINC000095588747	185012449	/nfs/dbraw/zinc/01/24/49/185012449.db2.gz	UCVJJUUVYWUKLA-UHFFFAOYSA-N	1	0	292.347	0.507	1	0		CCAFRO
Nc1nc2c(s1)C[C@H](CNC(=O)[C@@H]1CCC[NH2+]1)CC2	ZINC000103278172	185825295	/nfs/dbraw/zinc/82/52/95/185825295.db2.gz	LLEHSPCMDVAZAD-SCZZXKLOSA-N	1	0	280.397	0.698	1	0		CCAFRO
CC(C)[C@@](O)(C(=O)OCC1=CC[N@@H+]2CCC[C@H]12)[C@H](C)O	ZINC000004916177	170040767	/nfs/dbraw/zinc/04/07/67/170040767.db2.gz	DRVWTOSBCBKXOR-LNSITVRQSA-N	1	0	283.368	0.702	1	0		CCAFRO
C[C@H](Oc1ccccc1S(C)(=O)=O)C1=[NH+]CCN1	ZINC000073312434	176466389	/nfs/dbraw/zinc/46/63/89/176466389.db2.gz	BUVSDNNKXQXCRO-VIFPVBQESA-N	1	0	268.338	0.859	1	0		CCAFRO
O=C1CCC[C@@H]2[C@H]3C[C@H](O)C[N@H+]4CCC[C@@H](CN12)[C@@H]34	ZINC000028570085	560091628	/nfs/dbraw/zinc/09/16/28/560091628.db2.gz	JTWPUVIWKODBID-WHPHWUKISA-N	1	0	264.369	0.843	1	0	biogenic,in-vitro	CCAFRO
O=C1C=CC[C@@H]2[C@H]3C[C@H](O)C[N@H+]4CCC[C@@H](CN12)[C@@H]34	ZINC000028571336	560091652	/nfs/dbraw/zinc/09/16/52/560091652.db2.gz	HAPHBHKQJIPUEP-WHPHWUKISA-N	1	0	262.353	0.619	1	0	biogenic,in-vitro	CCAFRO
O=C1CCC[C@@H]([C@H]2C[C@H](CO)[C@@H]3C[C@H](O)CC[N@H+]3C2)N1	ZINC000004098861	560196256	/nfs/dbraw/zinc/19/62/56/560196256.db2.gz	XFWSJSOEWSRENH-ZSLBOAEBSA-N	1	0	282.384	0.109	1	0	in-vitro	CCAFRO
CC(C)C[C@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050027943	574415226	/nfs/dbraw/zinc/41/52/26/574415226.db2.gz	CERMZLZQCYKVKX-ZJUUUORDSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
CC/C=C\CCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000095555011	185008201	/nfs/dbraw/zinc/00/82/01/185008201.db2.gz	MURIYQFNLBIMRU-OPCZEIQHSA-N	1	0	287.400	0.272	1	0		CCAFRO
C[NH2+]C[C@H](O)COc1c(OC)ccc2c1CO[C@H](C)C2=O	ZINC000096908413	185128380	/nfs/dbraw/zinc/12/83/80/185128380.db2.gz	KRQYXKDLCMOLCS-ZJUUUORDSA-N	1	0	295.335	0.756	1	0		CCAFRO
O=C(C[NH2+][C@H]1C[C@H]2C[C@@H]1CCC2)N1CCC[C@H]1C(O)O	ZINC000169359403	188661036	/nfs/dbraw/zinc/66/10/36/188661036.db2.gz	PVJXCUHDUBMQIG-VOAKCMCISA-N	1	0	282.384	0.456	1	0		CCAFRO
NS(=O)(=O)c1ccc(CCOC(=O)CCC[NH3+])cc1	ZINC000039024133	174161707	/nfs/dbraw/zinc/16/17/07/174161707.db2.gz	VPQSSRCSYDSXAO-UHFFFAOYSA-N	1	0	286.353	0.159	1	0		CCAFRO
CS(=O)(=O)/C=C/[C@@H](Cc1ccccc1)NC(=O)C[NH3+]	ZINC000040465088	174274331	/nfs/dbraw/zinc/27/43/31/174274331.db2.gz	DLBCEDMSCPLRMY-GUOLPTJISA-N	1	0	282.365	0.231	1	0		CCAFRO
O=C([C@@H]1CCC[NH2+]1)N1CCc2cccc3c2[C@@H]1CNC3=O	ZINC000045392704	175375254	/nfs/dbraw/zinc/37/52/54/175375254.db2.gz	CHASFUKBGGUFKP-STQMWFEESA-N	1	0	285.347	0.608	1	0		CCAFRO
CC[C@H](C)C(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000069487440	574416057	/nfs/dbraw/zinc/41/60/57/574416057.db2.gz	BZDVRJGFRJCGLG-IUCAKERBSA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
O=c1cccc2n1C[C@@H]1CCC[N@@H+]3C[C@@H](O)C[C@H]2[C@@H]13	ZINC000085508794	560074163	/nfs/dbraw/zinc/07/41/63/560074163.db2.gz	ZOODLPNNEYPMNC-UUIJZJDISA-N	1	0	260.337	0.791	1	0	biogenic,in-vitro	CCAFRO
CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000069485896	574415510	/nfs/dbraw/zinc/41/55/10/574415510.db2.gz	UWBDLNOCIDGPQE-OPRDCNLKSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
CCOC(=O)c1nsnc1NCCSC(N)=[NH2+]	ZINC000005796884	170141283	/nfs/dbraw/zinc/14/12/83/170141283.db2.gz	FYZSIOKDEBTEQE-UHFFFAOYSA-N	1	0	275.359	0.753	3	0		CCAFRO
CC(C)[C@@](O)(C(=O)OC[C@@H]1CC[N@@H+]2CCC[C@H]12)[C@H](C)O	ZINC000006616892	170219286	/nfs/dbraw/zinc/21/92/86/170219286.db2.gz	BWQSLRZZOVFVHJ-XPCVCDNBSA-N	1	0	285.384	0.782	1	0		CCAFRO
C[C@H]1C[C@H]([NH2+]CCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000027099381	171507686	/nfs/dbraw/zinc/50/76/86/171507686.db2.gz	AYJDCDFTVZFKTB-VNUKXSOBSA-N	1	0	265.353	0.310	1	0		CCAFRO
[NH3+]CCO[C@@H](Cc1cn(-c2ccccc2)cn1)C(=O)[O-]	ZINC000038458276	174141959	/nfs/dbraw/zinc/14/19/59/174141959.db2.gz	LVCATUGNENEDGZ-ZDUSSCGKSA-N	1	0	275.308	0.843	1	0	in-vitro	CCAFRO
CC(C)[C@](C)(O)C(=O)O[C@@H]1CC[N@@H+]2CC=C(CO)[C@H]12	ZINC000085924621	560066252	/nfs/dbraw/zinc/06/62/52/560066252.db2.gz	RAOAKLAJPBMMLW-BZPMIXESSA-N	1	0	269.341	0.312	1	0	biogenic,in-vitro	CCAFRO
CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000069485942	571773663	/nfs/dbraw/zinc/77/36/63/571773663.db2.gz	FMIIKPHLJKUXGE-KXUCPTDWSA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
Cn1ncnc1-c1ccccc1NCC1=[NH+]CCN1	ZINC000013488547	170555602	/nfs/dbraw/zinc/55/56/02/170555602.db2.gz	PQDQNUQTCBVXHM-UHFFFAOYSA-N	1	0	256.313	0.896	1	0		CCAFRO
C[N@@H+]1CCCN(c2nc(-c3ccnc(N)c3)cnc2N)CC1	ZINC000045336738	175360656	/nfs/dbraw/zinc/36/06/56/175360656.db2.gz	PAGXROYDZQJRNY-UHFFFAOYSA-N	1	0	299.382	0.845	1	0		CCAFRO
O=C(C1C[NH2+]C1)N1CCc2cccc3c2[C@H]1CNC3=O	ZINC000045353380	175361699	/nfs/dbraw/zinc/36/16/99/175361699.db2.gz	GNEVMDATFXPSDM-GFCCVEGCSA-N	1	0	271.320	0.075	1	0		CCAFRO
C[NH+](C)CCN1C[C@@H]2CN(C(=O)C3CC=CC3)C[C@@H]2C1=O	ZINC000096080630	185090760	/nfs/dbraw/zinc/09/07/60/185090760.db2.gz	AQLUCZISWQIFFC-KGLIPLIRSA-N	1	0	291.395	0.431	1	0		CCAFRO
C[NH+](C)CCCNC(=O)[C@@H](N)c1cccc(O)c1	ZINC000083385171	178392604	/nfs/dbraw/zinc/39/26/04/178392604.db2.gz	KSEUOWAHQDFOCP-LBPRGKRZSA-N	1	0	251.330	0.460	1	0	in-vitro	CCAFRO
CC(C)[NH2+][C@H](C)[C@@H](O)COc1ccc(CC(N)=O)cc1	ZINC000028768311	171574165	/nfs/dbraw/zinc/57/41/65/171574165.db2.gz	RWRAVQOQABNTDY-RISCZKNCSA-N	1	0	280.368	0.841	1	0		CCAFRO
NC(=O)c1cccc2c1C(=O)N(C[C@@H]1CCC[NH2+]C1)C2	ZINC000045355851	175361969	/nfs/dbraw/zinc/36/19/69/175361969.db2.gz	JPZJMFCHXFYJPI-SNVBAGLBSA-N	1	0	273.336	0.741	1	0		CCAFRO
NC(=O)c1cccc2c1C(=O)N([C@@H]1CCC[NH2+]C1)C2	ZINC000045367207	175363117	/nfs/dbraw/zinc/36/31/17/175363117.db2.gz	DXXLJBKLKLFCHK-SNVBAGLBSA-N	1	0	259.309	0.493	1	0		CCAFRO
C[C@@]1(O)C[C@H](O)[C@@]23CCC[N@@H+]4CCC[C@@]42C(=O)C[C@H]3[C@H]1O	ZINC000070454155	560048665	/nfs/dbraw/zinc/04/86/65/560048665.db2.gz	YCOAYVRPLHVBDP-WWGIYVHQSA-N	1	0	295.379	0.067	1	0	biogenic,in-vitro	CCAFRO
C[N@@H+]1C[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2C1	ZINC000095601362	185015487	/nfs/dbraw/zinc/01/54/87/185015487.db2.gz	AZDQEZGLKNPWJS-CHWSQXEVSA-N	1	0	266.366	0.762	3	0		CCAFRO
CC[NH+](CC)[C@@H]1CN(Cc2cnn(C)c2)[C@@H]2COC[C@@H]21	ZINC000096092141	185094650	/nfs/dbraw/zinc/09/46/50/185094650.db2.gz	ZHNJOKFJAFELIW-RBSFLKMASA-N	1	0	278.400	0.961	1	0		CCAFRO
C[NH2+]C[C@H](O)COc1cc2c(cc1OC)C(=O)[C@@H](C)OC2	ZINC000096908385	185128489	/nfs/dbraw/zinc/12/84/89/185128489.db2.gz	NDNUDWXMDAOXLC-KOLCDFICSA-N	1	0	295.335	0.756	1	0		CCAFRO
O=C(CCN1C[C@@H]2C[C@H]1C[NH2+]2)NC1CCCCC1	ZINC000096922623	185131166	/nfs/dbraw/zinc/13/11/66/185131166.db2.gz	IKADMIZXLYHVLU-STQMWFEESA-N	1	0	251.374	0.872	1	0		CCAFRO
O=c1cc2c(nn1Cc1ccccc1)CC[NH2+]CC2	ZINC000045167172	175319249	/nfs/dbraw/zinc/31/92/49/175319249.db2.gz	ZRDIIBAKWCLJAI-UHFFFAOYSA-N	1	0	255.321	0.980	1	0		CCAFRO
O=C([C@H]1CC[NH2+]C1)N1CCc2cccc3c2[C@@H]1CNC3=O	ZINC000045353368	175361488	/nfs/dbraw/zinc/36/14/88/175361488.db2.gz	RTGWVCMGSSYDLE-AAEUAGOBSA-N	1	0	285.347	0.465	1	0		CCAFRO
NC(=O)c1cccc2c1C(=O)N(C[C@H]1CCC[NH2+]C1)C2	ZINC000045355855	175362197	/nfs/dbraw/zinc/36/21/97/175362197.db2.gz	JPZJMFCHXFYJPI-JTQLQIEISA-N	1	0	273.336	0.741	1	0		CCAFRO
O=C1CCC[C@H]([C@H]2C[C@H](CO)[C@@H]3C[C@H](O)CC[N@H+]3C2)N1	ZINC000004098860	560196247	/nfs/dbraw/zinc/19/62/47/560196247.db2.gz	XFWSJSOEWSRENH-MRTXSQPYSA-N	1	0	282.384	0.109	1	0	in-vitro	CCAFRO
C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CC[NH3+])cc1	ZINC000027106954	171507451	/nfs/dbraw/zinc/50/74/51/171507451.db2.gz	BXWPBOQFUBBAKS-SECBINFHSA-N	1	0	274.324	0.834	1	0		CCAFRO
CC1(C)N(O)c2ccc(Br)cc2[N+]1=O	ZINC000040564326	174336758	/nfs/dbraw/zinc/33/67/58/174336758.db2.gz	ZNIPTDGCMYWPTK-UHFFFAOYSA-N	1	0	257.087	0.177	1	0		CCAFRO
O=[N+]1c2cc(Br)ccc2N(O)C12CCCC2	ZINC000045254507	175336766	/nfs/dbraw/zinc/33/67/66/175336766.db2.gz	SKKZLTIQHCVTNA-UHFFFAOYSA-N	1	0	283.125	0.711	1	0		CCAFRO
[NH3+][C@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000050027928	574415191	/nfs/dbraw/zinc/41/51/91/574415191.db2.gz	IQQFLPMUYTZRFF-OLZOCXBDSA-N	1	0	293.367	0.255	1	0	endogenous,in-vitro	CCAFRO
CC[C@H](C)[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050028038	574415270	/nfs/dbraw/zinc/41/52/70/574415270.db2.gz	WNESRVPCLOVNDN-LPEHRKFASA-N	1	0	259.350	0.058	1	0	endogenous,in-vitro	CCAFRO
CC[C@H](C)[C@@H]([NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100387108	574417819	/nfs/dbraw/zinc/41/78/19/574417819.db2.gz	SKTVTBHXPSNGAP-WCBMZHEXSA-N	1	0	259.350	0.890	1	0	endogenous,in-vitro	CCAFRO
O=C([O-])C(Cc1c[nH]cn1)NC(=O)[C@H]1CCC[NH2+]1	ZINC000100387859	574418039	/nfs/dbraw/zinc/41/80/39/574418039.db2.gz	DPNRKNSPKSPWGU-MRVPVSSYSA-N	1	0	252.274	0.106	1	0	endogenous,in-vitro	CCAFRO
Oc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)[NH2+]CC[C@]314	ZINC000169294173	296592256	/nfs/dbraw/zinc/59/22/56/296592256.db2.gz	ONBWJWYUHXVEJS-HEWLMXMFSA-N	1	0	271.316	0.856	1	0	endogenous,world	CCAFRO
O=S1(=O)CCSC[C@@H](C[NH+]2CCCC2)N1	ZINC000072135094	176322145	/nfs/dbraw/zinc/32/21/45/176322145.db2.gz	SEJWMTUKPFDNLZ-SECBINFHSA-N	1	0	250.389	0.117	3	0		CCAFRO
C[N@@H+]1CCO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1	ZINC000299843756	333187822	/nfs/dbraw/zinc/18/78/22/333187822.db2.gz	XPHSVYPLRFXFDJ-JSGCOSHPSA-N	1	0	296.392	0.638	1	0		CCAFRO
C[NH+]1CCN(c2ccnc3sc(C(N)=O)c(N)c32)CC1	ZINC000034063813	536424197	/nfs/dbraw/zinc/42/41/97/536424197.db2.gz	BVDXJSFSJOYDSP-UHFFFAOYSA-N	1	0	291.380	0.729	1	0		CCAFRO
O[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@H]([C@@H]23)[C@@H]1O)OCO5	ZINC000004175499	560197224	/nfs/dbraw/zinc/19/72/24/560197224.db2.gz	XGVJWXAYKUHDOO-AEAUEXCSSA-N	1	0	287.315	0.749	1	0	in-vitro	CCAFRO
Nc1ncccc1C(=O)c1cccc(N2CC[NH2+]CC2)n1	ZINC000084758117	135034903	/nfs/dbraw/zinc/03/49/03/135034903.db2.gz	GLHNMQILKIFCNS-UHFFFAOYSA-N	1	0	283.335	0.699	1	0		CCAFRO
Cc1cccc(C)c1OC[C@@H](O)CN1CC[NH2+]CC1	ZINC000019668771	170835174	/nfs/dbraw/zinc/83/51/74/170835174.db2.gz	JSUDAKCNXMGDIK-AWEZNQCLSA-N	1	0	264.369	0.948	1	0		CCAFRO
CC(C)CCC[C@@H](C)[NH2+]C[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000040915910	174433553	/nfs/dbraw/zinc/43/35/53/174433553.db2.gz	SBVHIDJVWKPBSS-DHGKCCLASA-N	1	0	275.389	0.272	1	0		CCAFRO