smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCN1[C@@H]2C[NH2+]C[C@@H]2OCCS1(=O)=O	ZINC001534645776	894427539	/nfs/dbraw/zinc/42/75/39/894427539.db2.gz	BXBJAYXNEQMDKD-BDAKNGLRSA-N	1	0	250.320	-1.365	40	0		CAABRO
CS(=O)(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCC2)[C@@H]1O	ZINC000096111598	185101053	/nfs/dbraw/zinc/10/10/53/185101053.db2.gz	QBZBBHOWGSOFQR-BBBLOLIVSA-N	1	0	264.347	-1.194	40	0	biogenic,in-vitro	CAABRO
Cn1c(N)c(C(=O)[C@@H]2CCC[NH2+]2)c(=O)n(C)c1=O	ZINC000257316850	282575593	/nfs/dbraw/zinc/57/55/93/282575593.db2.gz	VHHBPDKFOKAGCW-LURJTMIESA-N	1	0	252.274	-1.399	40	0		CAABRO
O=C([O-])C[N@@H+]1CCCNCC[NH2+]CCCNCC1	ZINC000068604253	304067734	/nfs/dbraw/zinc/06/77/34/304067734.db2.gz	HDKPQQZMQBYEHX-UHFFFAOYSA-N	1	0	258.366	-1.064	40	0		CAABRO
COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O1	ZINC000225514988	189755655	/nfs/dbraw/zinc/75/56/55/189755655.db2.gz	SBEKEORBVOCPDS-AGACJPFCSA-N	1	0	274.317	-1.616	40	0	biogenic,in-vitro	CAABRO
C[C@@H](O)C[NH+](CCN(CCO)C[C@H](C)O)C[C@@H](C)O	ZINC000019365150	296179744	/nfs/dbraw/zinc/17/97/44/296179744.db2.gz	VUTCGUXQNADIRX-YNEHKIRRSA-N	1	0	278.393	-1.275	40	0		CAABRO
C[N@H+](CCO)C[C@H](O)Cn1cnc2ncnc(N)c21	ZINC000001588046	372754453	/nfs/dbraw/zinc/75/44/53/372754453.db2.gz	LOJDKMCKVZLEBI-QMMMGPOBSA-N	1	0	266.305	-1.307	40	0		CAABRO
CC(C)C[C@H](N)C(=O)O[C@@H](N)C(=O)NCC[NH+](C)C	ZINC000001704452	372756577	/nfs/dbraw/zinc/75/65/77/372756577.db2.gz	XCGJJOPOEMVPSK-VHSXEESVSA-N	1	0	274.365	-1.134	40	0		CAABRO
Nc1ncnc2c1ncn2CC[NH+](CCO)CCO	ZINC000001685883	372756979	/nfs/dbraw/zinc/75/69/79/372756979.db2.gz	CVCHEFPMZFLVEI-UHFFFAOYSA-N	1	0	266.305	-1.305	40	0		CAABRO
Cn1c[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]c(=O)[nH]c(=O)c21	ZINC000001685069	372757162	/nfs/dbraw/zinc/75/71/62/372757162.db2.gz	SYPRQIWERSQQNL-PERBPWGJSA-O	1	0	299.263	-3.546	40	0	in-vitro	CAABRO
CCOC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+]	ZINC000001655959	372757423	/nfs/dbraw/zinc/75/74/23/372757423.db2.gz	DXECASJWYMMPEY-UHFFFAOYSA-N	1	0	274.277	-3.143	40	0		CAABRO
Cn1c[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000014591885	372792726	/nfs/dbraw/zinc/79/27/26/372792726.db2.gz	OGHAROSJZRTIOK-HUEBKHCJSA-O	1	0	298.279	-3.257	40	0		CAABRO
O=C(CN1CC[NH2+]CC1)NCCCN1CCOCC1	ZINC000037393657	372794234	/nfs/dbraw/zinc/79/42/34/372794234.db2.gz	WPDIOTPBAYLQHN-UHFFFAOYSA-N	1	0	270.377	-1.270	40	0		CAABRO
NNc1[nH+]cnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000017424645	372794552	/nfs/dbraw/zinc/79/45/52/372794552.db2.gz	AURFZFSFOHBPNJ-MCHASIABSA-N	1	0	281.272	-1.672	40	0		CAABRO
CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H]([NH3+])[C@@H]1O	ZINC000003870860	372768305	/nfs/dbraw/zinc/76/83/05/372768305.db2.gz	RYSMHWILUNYBFW-LUCMMUEDSA-N	1	0	294.315	-1.530	40	0		CAABRO
O=C(C[NH2+]C[C@@H]1CCOC1)N[C@@H]1CCS(=O)(=O)C1	ZINC000002458628	372777438	/nfs/dbraw/zinc/77/74/38/372777438.db2.gz	OKCJISXUYAOVGU-VHSXEESVSA-N	1	0	276.358	-1.084	40	0		CAABRO
OCCCN(CCO)CC[NH+](CCCO)CCCO	ZINC000019367127	372797499	/nfs/dbraw/zinc/79/74/99/372797499.db2.gz	NNZHIHXNIKLVHS-UHFFFAOYSA-N	1	0	278.393	-1.270	40	0		CAABRO
COC(=O)c1c[nH]nc1S(=O)(=O)N1CC[C@H]([NH3+])C1	ZINC000096517045	372856934	/nfs/dbraw/zinc/85/69/34/372856934.db2.gz	RTUVVUFDYFLNBD-LURJTMIESA-N	1	0	274.302	-1.082	40	0		CAABRO
COC(=O)c1c[nH]nc1S(=O)(=O)N1CCNCC1	ZINC000096517043	372857278	/nfs/dbraw/zinc/85/72/78/372857278.db2.gz	CMKAYVMUWDTWDJ-UHFFFAOYSA-N	1	0	274.302	-1.210	40	0		CAABRO
[NH3+]C[C@@H]1O[C@H](C(=O)NCc2cccnc2)[C@H](O)[C@H](O)[C@H]1O	ZINC000585286921	372897145	/nfs/dbraw/zinc/89/71/45/372897145.db2.gz	XPNAVDYBOSSKOW-HGCLJGPKSA-N	1	0	297.311	-2.493	40	0		CAABRO
[NH3+]C[C@@H]1O[C@H](C(=O)NCc2ccncc2)[C@H](O)[C@H](O)[C@H]1O	ZINC000585286747	372898291	/nfs/dbraw/zinc/89/82/91/372898291.db2.gz	UQBZODHGCXKJGS-HGCLJGPKSA-N	1	0	297.311	-2.493	40	0		CAABRO
CCOC(=O)NCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O	ZINC000217364733	372923029	/nfs/dbraw/zinc/92/30/29/372923029.db2.gz	IZHBPYWCYZJECT-JGVFFNPUSA-N	1	0	266.319	-1.520	40	0		CAABRO
NC(=[NH2+])NCCC[C@@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000002231605	372977300	/nfs/dbraw/zinc/97/73/00/372977300.db2.gz	COFDJMWKOKOPRO-JGVFFNPUSA-N	1	0	292.361	-1.520	40	0		CAABRO
C[NH+](C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004775248	373012011	/nfs/dbraw/zinc/01/20/11/373012011.db2.gz	XMSCDECDRDOLBN-LOLPMWEVSA-N	1	0	251.279	-2.636	40	0		CAABRO
CCC(=O)NCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O	ZINC000217352906	373007583	/nfs/dbraw/zinc/00/75/83/373007583.db2.gz	XYCMMKIFOHYXKA-JGVFFNPUSA-N	1	0	250.320	-1.740	40	0		CAABRO
CCC(=O)NCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000217352841	373008669	/nfs/dbraw/zinc/00/86/69/373008669.db2.gz	XYCMMKIFOHYXKA-HTQZYQBOSA-N	1	0	250.320	-1.740	40	0		CAABRO
[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1	ZINC000005736906	373012727	/nfs/dbraw/zinc/01/27/27/373012727.db2.gz	ZLTAXQWRKKWROR-ZOLYEBIHSA-N	1	0	269.297	-1.031	40	0		CAABRO
[NH3+]C[C@H]1O[C@@H]2C[C@@H](CC(=O)NC3CC3)O[C@@H]2[C@@H]1O	ZINC000604381970	373221791	/nfs/dbraw/zinc/22/17/91/373221791.db2.gz	XDAZYDHALCYBDP-AGACJPFCSA-N	1	0	256.302	-1.100	40	0	biogenic,in-vitro	CAABRO
CNc1cc(N2CCC[C@@](O)(CNC(=O)C[NH3+])C2)ncn1	ZINC000257316110	373307633	/nfs/dbraw/zinc/30/76/33/373307633.db2.gz	VEDTUVBEUVKCLZ-CYBMUJFWSA-N	1	0	294.359	-1.076	40	0		CAABRO
CNc1cc(N2CCC[C@](O)(CNC(=O)C[NH3+])C2)ncn1	ZINC000257316111	373307692	/nfs/dbraw/zinc/30/76/92/373307692.db2.gz	VEDTUVBEUVKCLZ-ZDUSSCGKSA-N	1	0	294.359	-1.076	40	0		CAABRO
C[NH+]1CCC(N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)CC1	ZINC000257331786	373308004	/nfs/dbraw/zinc/30/80/04/373308004.db2.gz	XUGKTZSKULSAGU-GHMZBOCLSA-N	1	0	277.390	-1.325	40	0		CAABRO
CNC(=O)[C@@H]1CN(C(=O)CO)CC[N@@H+](C2CCOCC2)C1	ZINC000257213182	373308497	/nfs/dbraw/zinc/30/84/97/373308497.db2.gz	CGMAUWZRFVLHRW-NSHDSACASA-N	1	0	299.371	-1.336	40	0		CAABRO
Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H]([NH3+])C[C@@H]1O	ZINC000257223539	373309145	/nfs/dbraw/zinc/30/91/45/373309145.db2.gz	DXVNDSNKASIXPH-IXROVEORSA-N	1	0	250.262	-1.598	40	0		CAABRO
CC(=O)N1CCC(O)(C[N@@H+]2CCO[C@@](C)(C(N)=O)C2)CC1	ZINC000257236151	373309545	/nfs/dbraw/zinc/30/95/45/373309545.db2.gz	HAZSQHXDCHKLDX-CYBMUJFWSA-N	1	0	299.371	-1.064	40	0		CAABRO
[NH3+]CCCC[C@H](NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-]	ZINC000001589376	373622244	/nfs/dbraw/zinc/62/22/44/373622244.db2.gz	CZVQSYNVUHAILZ-ZJUUUORDSA-N	1	0	283.332	-1.022	40	0	endogenous,in-man	CAABRO
[NH3+]CC(=O)NCC(=O)NCC(=O)ON1C(=O)CCC1=O	ZINC000002556605	373599114	/nfs/dbraw/zinc/59/91/14/373599114.db2.gz	SFCOXCGPYJRFKD-UHFFFAOYSA-N	1	0	286.244	-3.215	40	0		CAABRO
[NH3+][C@@H]1[C@H](n2cnc3c2nc[nH]c3=O)O[C@H](CO)[C@H]1O	ZINC000106381023	374048174	/nfs/dbraw/zinc/04/81/74/374048174.db2.gz	PPLSURAOXNSSRH-GQTRHBFLSA-N	1	0	267.245	-2.303	40	0	in-vitro	CAABRO
Cn1c[n+]([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000019939880	374099058	/nfs/dbraw/zinc/09/90/58/374099058.db2.gz	OGHAROSJZRTIOK-XJCFNFQFSA-O	1	0	298.279	-3.257	40	0		CAABRO
COC(=O)[C@H]1O[C@@H](SCC[NH3+])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005648683	284458620	/nfs/dbraw/zinc/45/86/20/284458620.db2.gz	RFHOUCJSGFDVLE-OUHXRIGLSA-N	1	0	267.303	-2.341	40	0	in-vitro	CAABRO
C[N@@H+]1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1	ZINC000257202066	190010477	/nfs/dbraw/zinc/01/04/77/190010477.db2.gz	AKHZYYIVVZWGQT-ZYHUDNBSSA-N	1	0	266.301	-1.366	40	0		CAABRO
NC(=O)CC[N@@H+]1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1	ZINC000257207386	190011401	/nfs/dbraw/zinc/01/14/01/190011401.db2.gz	BHMXPTORICIVFC-WZRBSPASSA-N	1	0	287.360	-2.010	40	0		CAABRO
C[N@@H+]1CCN(C(=O)Cn2cccnc2=O)C[C@@H](C(N)=O)C1	ZINC000257231042	190016113	/nfs/dbraw/zinc/01/61/13/190016113.db2.gz	GEZCQMIKDLIWFZ-JTQLQIEISA-N	1	0	293.327	-1.881	40	0		CAABRO
C[N@@H+]1CCN(C(=O)Cn2cccnc2=O)C[C@H](C(N)=O)C1	ZINC000257231043	190016432	/nfs/dbraw/zinc/01/64/32/190016432.db2.gz	GEZCQMIKDLIWFZ-SNVBAGLBSA-N	1	0	293.327	-1.881	40	0		CAABRO
C[NH+](C)C[C@@]1(O)CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1	ZINC000257222610	190014551	/nfs/dbraw/zinc/01/45/51/190014551.db2.gz	DTZRDOMEOITUPV-PWSUYJOCSA-N	1	0	290.385	-1.054	40	0		CAABRO
C[NH+](C)C[C@]1(O)CCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1	ZINC000257222608	190014762	/nfs/dbraw/zinc/01/47/62/190014762.db2.gz	DTZRDOMEOITUPV-CMPLNLGQSA-N	1	0	290.385	-1.054	40	0		CAABRO
Cc1ncc(C(=O)N2C[C@H](O)C[C@@H]([NH3+])[C@H](O)C2)cn1	ZINC000257236158	190017549	/nfs/dbraw/zinc/01/75/49/190017549.db2.gz	HBADZVWFRVEUBW-GMTAPVOTSA-N	1	0	266.301	-1.320	40	0		CAABRO
Cc1nonc1CC(=O)N1C[C@H](O)C[C@@H]([NH3+])[C@H](O)C1	ZINC000257239766	190017690	/nfs/dbraw/zinc/01/76/90/190017690.db2.gz	HQRUPCWJLJCKOW-NQMVMOMDSA-N	1	0	270.289	-1.798	40	0		CAABRO
[NH3+]CCCC(=O)N1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)C1	ZINC000257238474	190018000	/nfs/dbraw/zinc/01/80/00/190018000.db2.gz	HLDNZWRHYNWLMR-RKDXNWHRSA-N	1	0	282.300	-1.568	40	0		CAABRO
Cn1c2c(ncn2[C@H]2C[NH2+]C[C@@H]2O)c(=O)n(C)c1=O	ZINC000257272489	190024058	/nfs/dbraw/zinc/02/40/58/190024058.db2.gz	NCOZNISBLSTWCG-BQBZGAKWSA-N	1	0	265.273	-2.061	40	0		CAABRO
Cc1cn([C@@H]2CC[C@@H]([NH3+])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000257291858	190027552	/nfs/dbraw/zinc/02/75/52/190027552.db2.gz	QIXLSCWKWZIKNW-BGZDPUMWSA-N	1	0	255.274	-1.359	40	0		CAABRO
C[C@@]1(C(=O)N2CCn3c(CO)nnc3C2)C[NH2+]CCO1	ZINC000257289062	190027740	/nfs/dbraw/zinc/02/77/40/190027740.db2.gz	PWUZXWQEDBNZFM-LBPRGKRZSA-N	1	0	281.316	-1.509	40	0		CAABRO
C[NH+](C)[C@@H]1CN(C(=O)CN2CCCC2=O)C[C@H]1O	ZINC000257288956	190028006	/nfs/dbraw/zinc/02/80/06/190028006.db2.gz	PWKNPXDSNYOPKY-NXEZZACHSA-N	1	0	255.318	-1.258	40	0		CAABRO
CN(C)S(=O)(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1	ZINC000257298475	190029780	/nfs/dbraw/zinc/02/97/80/190029780.db2.gz	RLULYQXMJXMMMF-NXEZZACHSA-N	1	0	263.363	-1.066	40	0		CAABRO
Cc1cnc(C(=O)N2C[C@H](O)C[C@@H]([NH3+])[C@H](O)C2)cn1	ZINC000257328780	190034896	/nfs/dbraw/zinc/03/48/96/190034896.db2.gz	XHCAOSKSGJSDKU-FXPVBKGRSA-N	1	0	266.301	-1.320	40	0		CAABRO
[NH3+][C@@H]1C[C@@H](O)CN(C(=O)Cn2ccnc2)C[C@H]1O	ZINC000257331253	190035267	/nfs/dbraw/zinc/03/52/67/190035267.db2.gz	XRZTVSJFUULKKB-OPRDCNLKSA-N	1	0	254.290	-1.836	40	0		CAABRO
C[N@@H+]1CCN(C(=O)CN2C(=O)CNC2=O)C[C@H](C(N)=O)C1	ZINC000257333223	190035693	/nfs/dbraw/zinc/03/56/93/190035693.db2.gz	YARUCOJRBQGPTK-MRVPVSSYSA-N	1	0	297.315	-2.586	40	0		CAABRO
C[C@@]1(O)CCN(C(=O)C[NH3+])C[C@H]1n1ccc(=O)[nH]c1=O	ZINC000257337204	190036118	/nfs/dbraw/zinc/03/61/18/190036118.db2.gz	YRWPPIFVTCEQCZ-PRHODGIISA-N	1	0	282.300	-1.568	40	0		CAABRO
Cn1c2ncn([C@H]3C[NH2+]CC[C@]3(C)O)c2c(=O)n(C)c1=O	ZINC000257340462	190037163	/nfs/dbraw/zinc/03/71/63/190037163.db2.gz	ZGFZGVHBSVBJGN-SDBXPKJASA-N	1	0	293.327	-1.281	40	0		CAABRO
O=C(NC[C@]1(O)CC[NH2+]C[C@H]1O)c1ccccn1	ZINC000257343717	190037734	/nfs/dbraw/zinc/03/77/34/190037734.db2.gz	ZUDCFNWAVFARAV-ZYHUDNBSSA-N	1	0	251.286	-1.103	40	0		CAABRO
Nc1ncnc2c1ncn2C[C@@H](O)C[NH+](CCO)CCO	ZINC000001588044	169720137	/nfs/dbraw/zinc/72/01/37/169720137.db2.gz	JYQIDAFPZZVSRL-VIFPVBQESA-N	1	0	296.331	-1.944	40	0		CAABRO
[NH3+][C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C1SCCS1	ZINC000005086090	409319585	/nfs/dbraw/zinc/31/95/85/409319585.db2.gz	PCIPSJRQDOUXBN-XZBKPIIZSA-N	1	0	255.361	-1.805	40	0		CAABRO
CCC1(CCNC(=O)C[NH3+])C(=O)NC(=O)NC1=O	ZINC000001752370	409320020	/nfs/dbraw/zinc/32/00/20/409320020.db2.gz	MJYDDZFJEDKCTH-UHFFFAOYSA-N	1	0	256.262	-1.786	40	0		CAABRO
OCC[NH2+]CCNCc1cnc(N2CCOCC2)nc1	ZINC000062718484	409530779	/nfs/dbraw/zinc/53/07/79/409530779.db2.gz	RDMPFABNQOLPCV-UHFFFAOYSA-N	1	0	281.360	-1.015	40	0		CAABRO
COCC(=O)NC[C@H]1OC[C@@H](NC2CC[NH2+]CC2)[C@@H]1O	ZINC000096296098	409543597	/nfs/dbraw/zinc/54/35/97/409543597.db2.gz	NWLZQNQXQCZWNS-WZRBSPASSA-N	1	0	287.360	-1.781	40	0	biogenic,in-vitro	CAABRO
CCC(=O)N(CCO)CC[NH2+][C@@H]1CCS(=O)(=O)C1	ZINC000217346146	409545509	/nfs/dbraw/zinc/54/55/09/409545509.db2.gz	KVXUZJXNTRTLFA-SNVBAGLBSA-N	1	0	278.374	-1.006	40	0		CAABRO
CS(=O)(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCOCC2)[C@@H]1O	ZINC000096296115	409545907	/nfs/dbraw/zinc/54/59/07/409545907.db2.gz	GJAWFVTVUMUHJL-MXWKQRLJSA-N	1	0	294.373	-1.568	40	0	biogenic,in-vitro	CAABRO
Cn1c[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]c(=O)[nH]c(=O)c21	ZINC000004714977	170004167	/nfs/dbraw/zinc/00/41/67/170004167.db2.gz	SYPRQIWERSQQNL-HUEBKHCJSA-O	1	0	299.263	-3.546	40	0	in-vitro	CAABRO
C[NH2+][C@@H]1[C@@H](O)[C@@H](n2cnc3c2nc[nH]c3=O)O[C@@H]1CO	ZINC000004963544	170046082	/nfs/dbraw/zinc/04/60/82/170046082.db2.gz	HFQKBHYQKIHLKT-AGNDVQSCSA-N	1	0	281.272	-2.042	40	0		CAABRO
C[NH2+][C@H]1[C@@H](O)[C@@H](n2cnc3c2nc[nH]c3=O)O[C@H]1CO	ZINC000004963541	170046207	/nfs/dbraw/zinc/04/62/07/170046207.db2.gz	HFQKBHYQKIHLKT-NAEKMDOESA-N	1	0	281.272	-2.042	40	0		CAABRO
Nc1nc2c(ncn2[C@H]2O[C@@H](C[NH3+])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000004990799	170050446	/nfs/dbraw/zinc/05/04/46/170050446.db2.gz	JUWYSPSHBRXOGR-PXMDKTAGSA-N	1	0	282.260	-2.720	40	0	in-vitro	CAABRO
Nc1nc2c(ncn2[C@@H]2O[C@@H](C[NH3+])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000004990802	170050516	/nfs/dbraw/zinc/05/05/16/170050516.db2.gz	JUWYSPSHBRXOGR-FULWYAMNSA-N	1	0	282.260	-2.720	40	0	in-vitro	CAABRO
Nc1nc2c(ncn2[C@H]2O[C@@H](C[NH3+])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000004990801	170050854	/nfs/dbraw/zinc/05/08/54/170050854.db2.gz	JUWYSPSHBRXOGR-HFXAWCPLSA-N	1	0	282.260	-2.720	40	0	in-vitro	CAABRO
Nc1ncnc2c1c(C[NH3+])cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005010882	170055091	/nfs/dbraw/zinc/05/50/91/170055091.db2.gz	AFMKIRMZLLCSAV-YLJFRXORSA-N	1	0	295.299	-1.916	40	0		CAABRO
C[C@H]([NH3+])C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005439364	170098990	/nfs/dbraw/zinc/09/89/90/170098990.db2.gz	HKCPYXFUQPLJOF-ZDMURPDRSA-N	1	0	250.251	-3.750	40	0		CAABRO
C[N@H+](CCO)C[C@@H](O)Cn1cnc2ncnc(N)c21	ZINC000005549706	170112206	/nfs/dbraw/zinc/11/22/06/170112206.db2.gz	LOJDKMCKVZLEBI-MRVPVSSYSA-N	1	0	266.305	-1.307	40	0		CAABRO
[NH3+][C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1cc(F)c(=O)[nH]c1=O	ZINC000005886534	170150480	/nfs/dbraw/zinc/15/04/80/170150480.db2.gz	FFQIVMIMSJNARO-MNDKRXPHSA-N	1	0	291.235	-3.386	40	0		CAABRO
CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(C)CC1	ZINC000020465195	171209470	/nfs/dbraw/zinc/20/94/70/171209470.db2.gz	SVTFICKSXDEBJQ-ZOBORPQBSA-N	1	0	287.404	-1.279	40	0	biogenic,in-vitro	CAABRO
CC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CC[NH+](C)C	ZINC000020464914	171209481	/nfs/dbraw/zinc/20/94/81/171209481.db2.gz	RLAOGUQKBPITPK-MROQNXINSA-N	1	0	289.376	-1.895	40	0	biogenic,in-vitro	CAABRO
CN1CCN([C@H]2[C@@H](C[NH+](C)C)O[C@@H](CO)[C@H]2O)CC1	ZINC000020465197	171209588	/nfs/dbraw/zinc/20/95/88/171209588.db2.gz	IGIZZNSAOVCTHJ-MROQNXINSA-N	1	0	273.377	-1.715	40	0	biogenic,in-vitro	CAABRO
CCOC[C@@H](O)CNCC[NH2+]C[C@H](O)COCC	ZINC000022584243	171392460	/nfs/dbraw/zinc/39/24/60/171392460.db2.gz	XLBFUPPGAMEJMM-RYUDHWBXSA-N	1	0	264.366	-1.040	40	0		CAABRO
COCC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCOCC2)[C@@H]1O	ZINC000077264107	177246171	/nfs/dbraw/zinc/24/61/71/177246171.db2.gz	WVDRWWSPRCWBOS-WZRBSPASSA-N	1	0	288.344	-1.354	40	0	biogenic,in-vitro	CAABRO
CS(=O)(=O)NC[C@H]1OC[C@@H]([NH2+]CC2CC2)[C@@H]1O	ZINC000077264509	177246717	/nfs/dbraw/zinc/24/67/17/177246717.db2.gz	UUNMBSVJWZWTRL-BBBLOLIVSA-N	1	0	264.347	-1.337	40	0	biogenic,in-vitro	CAABRO
Cn1c2c(c(=O)n(C)c1=O)NC(N1CC[NH2+]CC1)N2	ZINC000017043863	277020219	/nfs/dbraw/zinc/02/02/19/277020219.db2.gz	SMEIQGHUCPOYCH-HTQZYQBOSA-N	1	0	266.305	-1.931	40	0		CAABRO
CC(C)[NH2+][C@@H]1CO[C@H](CNS(C)(=O)=O)[C@H]1O	ZINC000077264483	277666099	/nfs/dbraw/zinc/66/60/99/277666099.db2.gz	KETCWQQGXIYFBX-HLTSFMKQSA-N	1	0	252.336	-1.338	40	0	biogenic,in-vitro	CAABRO
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@@H]1O	ZINC000004773850	279645256	/nfs/dbraw/zinc/64/52/56/279645256.db2.gz	GVSGUDGNTHCZHI-HUEBKHCJSA-N	1	0	266.261	-2.014	40	0	in-vitro,metabolite	CAABRO
Cn1c[n+]([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000012371990	280181069	/nfs/dbraw/zinc/18/10/69/280181069.db2.gz	OGHAROSJZRTIOK-FCIPNVEPSA-O	1	0	298.279	-3.257	40	0	in-vivo	CAABRO
C[C@H]([NH3+])C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005439360	289764832	/nfs/dbraw/zinc/76/48/32/289764832.db2.gz	HKCPYXFUQPLJOF-UMDIDJOMSA-N	1	0	250.251	-3.750	40	0		CAABRO
Nc1nc2c(c(N)n1)C[C@@]1(COCCN(C(=O)C[NH3+])C1)O2	ZINC000257291809	295216376	/nfs/dbraw/zinc/21/63/76/295216376.db2.gz	QIRSSANJIKLKKX-GFCCVEGCSA-N	1	0	294.315	-1.868	40	0		CAABRO
[NH3+][C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C1SCCS1	ZINC000005086087	295295713	/nfs/dbraw/zinc/29/57/13/295295713.db2.gz	PCIPSJRQDOUXBN-UCROKIRRSA-N	1	0	255.361	-1.805	40	0		CAABRO
Cc1cn([C@H]2C[C@H](C[NH3+])[C@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000257218285	302321441	/nfs/dbraw/zinc/32/14/41/302321441.db2.gz	DCNSVOCUYGRSQU-XGEHTFHBSA-N	1	0	255.274	-1.501	40	0		CAABRO
[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-]	ZINC000001589375	303375956	/nfs/dbraw/zinc/37/59/56/303375956.db2.gz	CZVQSYNVUHAILZ-UWVGGRQHSA-N	1	0	283.332	-1.022	40	0	endogenous,in-man	CAABRO
NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1S(=O)(=O)c1cn[nH]c1	ZINC000257235568	303410367	/nfs/dbraw/zinc/41/03/67/303410367.db2.gz	GYKHFDYNYVUSOG-SFYZADRCSA-N	1	0	287.345	-1.235	40	0		CAABRO
[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000034248040	571750732	/nfs/dbraw/zinc/75/07/32/571750732.db2.gz	IGRMTQMIDNDFAA-UWVGGRQHSA-N	1	0	283.332	-1.022	40	0	endogenous,in-man	CAABRO
CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]([NH3+])[C@@H]1O	ZINC000002041350	566999635	/nfs/dbraw/zinc/99/96/35/566999635.db2.gz	RYSMHWILUNYBFW-RTFUTRHMSA-N	1	0	294.315	-1.530	40	0		CAABRO
[NH3+][C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1	ZINC001549161906	894511309	/nfs/dbraw/zinc/51/13/09/894511309.db2.gz	QAMBPVALIXXEIT-QJPTWQEYSA-N	1	0	283.332	-1.803	40	0		CAABRO
COC(=O)CCN1CC[NH2+][C@@H]2CS(=O)(=O)C[C@H]21	ZINC000253495577	291028508	/nfs/dbraw/zinc/02/85/08/291028508.db2.gz	JMWPMPSSVJHCNW-RKDXNWHRSA-N	1	0	262.331	-1.380	40	0		CAABRO
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1[NH3+]	ZINC000057675649	283701214	/nfs/dbraw/zinc/70/12/14/283701214.db2.gz	CQKMBZHLOYVGHW-NVDYINRQSA-N	1	0	266.261	-2.014	40	0	in-vitro	CAABRO
COC(=O)[C@@H]1O[C@@H](SCC[NH3+])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005648685	284198248	/nfs/dbraw/zinc/19/82/48/284198248.db2.gz	RFHOUCJSGFDVLE-ODFJCRMZSA-N	1	0	267.303	-2.341	40	0	in-vitro	CAABRO
COC(=O)[C@@H]1O[C@@H](SCC[NH3+])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005648681	284198294	/nfs/dbraw/zinc/19/82/94/284198294.db2.gz	RFHOUCJSGFDVLE-OLZYGLLZSA-N	1	0	267.303	-2.341	40	0	in-vitro	CAABRO
C[C@@H](O)CN(CCO)CC[N@H+](CCO)C[C@H](C)O	ZINC000019365151	296179703	/nfs/dbraw/zinc/17/97/03/296179703.db2.gz	YSAUZMCRMDSPAA-TXEJJXNPSA-N	1	0	264.366	-1.663	40	0		CAABRO
Cn1c2ncn(CC[N@H+](C)CCO)c2c(=O)n(C)c1=O	ZINC000001603815	372754001	/nfs/dbraw/zinc/75/40/01/372754001.db2.gz	ZWLHBRYJJFJHCC-UHFFFAOYSA-N	1	0	281.316	-1.642	40	0		CAABRO
CC(C)C[C@@H](N)C(=O)O[C@@H](N)C(=O)NCC[NH+](C)C	ZINC000001704453	372756776	/nfs/dbraw/zinc/75/67/76/372756776.db2.gz	XCGJJOPOEMVPSK-NXEZZACHSA-N	1	0	274.365	-1.134	40	0		CAABRO
OCCNc1nc(NCCO)[nH+]c(NCCO)n1	ZINC000001688113	372757119	/nfs/dbraw/zinc/75/71/19/372757119.db2.gz	MNGSQDSFUODZAR-UHFFFAOYSA-N	1	0	258.282	-1.916	40	0		CAABRO
CC(C)C[C@H](N)C(=O)O[C@H](N)C(=O)NCC[NH+](C)C	ZINC000001704450	372757193	/nfs/dbraw/zinc/75/71/93/372757193.db2.gz	XCGJJOPOEMVPSK-UWVGGRQHSA-N	1	0	274.365	-1.134	40	0		CAABRO
COC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(C)=O	ZINC000002390931	372761513	/nfs/dbraw/zinc/76/15/13/372761513.db2.gz	FIGKGJVUYAFLBI-VIFPVBQESA-N	1	0	259.306	-1.091	40	0		CAABRO
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H]([NH3+])[C@H]1O	ZINC000003870859	372767662	/nfs/dbraw/zinc/76/76/62/372767662.db2.gz	RYSMHWILUNYBFW-PDFAUVGJSA-N	1	0	294.315	-1.530	40	0		CAABRO
[NH3+]CCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000033986359	372815057	/nfs/dbraw/zinc/81/50/57/372815057.db2.gz	FJNVLTLMGXYGGP-NBIDRCSRSA-N	1	0	292.332	-2.578	40	0	in-vitro	CAABRO
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[NH2+]Cc1ccccc1	ZINC000034363821	372815114	/nfs/dbraw/zinc/81/51/14/372815114.db2.gz	GXNAHMSFQNFFSO-UMSGYPCISA-N	1	0	271.313	-1.788	40	0		CAABRO
NNc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000055392739	372849401	/nfs/dbraw/zinc/84/94/01/372849401.db2.gz	DGKZTAGCCXJUAT-WDHZHIADSA-N	1	0	282.260	-2.277	40	0		CAABRO
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH3+]	ZINC000057675642	372852578	/nfs/dbraw/zinc/85/25/78/372852578.db2.gz	CQKMBZHLOYVGHW-IGMRMVRISA-N	1	0	266.261	-2.014	40	0	in-vitro	CAABRO
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH3+]	ZINC000057675644	372852704	/nfs/dbraw/zinc/85/27/04/372852704.db2.gz	CQKMBZHLOYVGHW-ZODYKUIJSA-N	1	0	266.261	-2.014	40	0	in-vitro	CAABRO
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1[NH3+]	ZINC000057675648	372852824	/nfs/dbraw/zinc/85/28/24/372852824.db2.gz	CQKMBZHLOYVGHW-DLEYZKRASA-N	1	0	266.261	-2.014	40	0	in-vitro	CAABRO
C[NH2+][C@H]1CC[C@](O)(Cn2ccc(=O)[nH]c2=O)[C@@H](O)C1	ZINC000585260836	372892582	/nfs/dbraw/zinc/89/25/82/372892582.db2.gz	SNZBBLYYEPVZAY-AUTRQRHGSA-N	1	0	269.301	-1.187	40	0		CAABRO
[NH3+]C[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@H](O)[C@H](O)[C@H]1O	ZINC000585283607	372895803	/nfs/dbraw/zinc/89/58/03/372895803.db2.gz	AXEDXABWZGSXBP-OEZYJKACSA-N	1	0	276.289	-3.346	40	0		CAABRO
CNC(=O)C[C@@]1(OC)COCCN(C(=O)C[NH+](C)C)C1	ZINC000585277005	372896311	/nfs/dbraw/zinc/89/63/11/372896311.db2.gz	FGNJUIKECOSCTL-ZDUSSCGKSA-N	1	0	287.360	-1.072	40	0		CAABRO
CC(=O)NC[C@]1(O)CCN(C(=O)/C=C/C[NH+](C)C)C[C@H]1O	ZINC000585290030	372898594	/nfs/dbraw/zinc/89/85/94/372898594.db2.gz	QBECDMNILGKYDW-BSWNYTGASA-N	1	0	299.371	-1.435	40	0		CAABRO
O=CN(CCO)CC[NH2+][C@H]1CCS(=O)(=O)C1	ZINC000217394378	372930417	/nfs/dbraw/zinc/93/04/17/372930417.db2.gz	HELFIKSXWLEJON-VIFPVBQESA-N	1	0	250.320	-1.786	40	0		CAABRO
[NH3+]C[C@H]1O[C@@H]2C[C@H](CC(=O)NC3CC3)O[C@@H]2[C@@H]1O	ZINC000604381971	373222616	/nfs/dbraw/zinc/22/26/16/373222616.db2.gz	XDAZYDHALCYBDP-WXRNXJFHSA-N	1	0	256.302	-1.100	40	0	biogenic,in-vitro	CAABRO
C[C@@H]1CN=C(C(O)(C2=NC[C@@H](C)N2)C2=NC[C@@H](C)N2)N1	ZINC000226642686	373247240	/nfs/dbraw/zinc/24/72/40/373247240.db2.gz	HFFISAHREMQLJE-IWSPIJDZSA-N	1	0	278.360	-1.112	40	0		CAABRO
CS(=O)(=O)N[C@@H]1C[N@@H+](C2CCOCC2)C[C@H]1O	ZINC000257340323	373308749	/nfs/dbraw/zinc/30/87/49/373308749.db2.gz	ZFNCNCYTEINGFO-NXEZZACHSA-N	1	0	264.347	-1.240	40	0		CAABRO
CNC(=O)[C@H]1CN(c2cncc(C[NH3+])n2)CCO1	ZINC000257197873	373309047	/nfs/dbraw/zinc/30/90/47/373309047.db2.gz	LYSVHDMBBVTCDB-SECBINFHSA-N	1	0	251.290	-1.114	40	0		CAABRO
COCC(=O)NC[C@]1(O)C[N@@H+](C2CCOCC2)C[C@H]1O	ZINC000257200629	373309445	/nfs/dbraw/zinc/30/94/45/373309445.db2.gz	AEDXKSBOPKLBKM-YPMHNXCESA-N	1	0	288.344	-1.664	40	0		CAABRO
NNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000011582482	373562061	/nfs/dbraw/zinc/56/20/61/373562061.db2.gz	DGKZTAGCCXJUAT-UHTZMRCNSA-N	1	0	282.260	-2.277	40	0		CAABRO
CCCC(=O)O[C@H]1C[N@@H+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O	ZINC000003797478	373837198	/nfs/dbraw/zinc/83/71/98/373837198.db2.gz	HTJGLYIJVSDQAE-VWNXEWBOSA-N	1	0	259.302	-1.131	40	0	investigational	CAABRO
[NH3+][C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c1nc[nH]c2=O	ZINC000003645702	374041946	/nfs/dbraw/zinc/04/19/46/374041946.db2.gz	PPLSURAOXNSSRH-CIXYTLPCSA-N	1	0	267.245	-2.303	40	0		CAABRO
CC(=O)N1CCC([NH2+][C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)CC1	ZINC000225503271	374087790	/nfs/dbraw/zinc/08/77/90/374087790.db2.gz	FWMSJCIDOSIVBE-JHEVNIALSA-N	1	0	272.345	-1.311	40	0	biogenic,in-vitro	CAABRO
CN(C)Cc1cn(C[C@H]2C[C@@H]([NH3+])[C@H](O)[C@@H]2O)nn1	ZINC000225510666	374089628	/nfs/dbraw/zinc/08/96/28/374089628.db2.gz	UJWRVUDJXAQGEU-WKJUBOCMSA-N	1	0	255.322	-1.591	40	0	biogenic,in-vitro	CAABRO
CCOC(=O)NCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000217364508	374141069	/nfs/dbraw/zinc/14/10/69/374141069.db2.gz	IZHBPYWCYZJECT-SFYZADRCSA-N	1	0	266.319	-1.520	40	0		CAABRO
CCOC(=O)NCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000217364588	374141194	/nfs/dbraw/zinc/14/11/94/374141194.db2.gz	IZHBPYWCYZJECT-YUMQZZPRSA-N	1	0	266.319	-1.520	40	0		CAABRO
O=C(NC[C@@]1(O)C[NH2+]CCOC1)c1cnccn1	ZINC000257221983	190014360	/nfs/dbraw/zinc/01/43/60/190014360.db2.gz	DRJXMVMCGICJDE-NSHDSACASA-N	1	0	252.274	-1.443	40	0		CAABRO
C[C@]1(O)C[C@@H](O)C[NH2+]C[C@@H]1n1cnc2c1nc(N)nc2N	ZINC000257225225	190015088	/nfs/dbraw/zinc/01/50/88/190015088.db2.gz	FFIYYHCBVABRRF-LTMDPNIMSA-N	1	0	293.331	-1.363	40	0		CAABRO
Cc1cn([C@H]2C[NH2+]C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O	ZINC000257255100	190020773	/nfs/dbraw/zinc/02/07/73/190020773.db2.gz	KGCPXJCZRBJPOY-PTRXPTGYSA-N	1	0	269.301	-1.096	40	0		CAABRO
NC(=O)CN1CC[N@@H+](C2CCOCC2)C[C@@H](C(N)=O)C1	ZINC000257249142	190019876	/nfs/dbraw/zinc/01/98/76/190019876.db2.gz	JGYYBCWEDHDHFY-JTQLQIEISA-N	1	0	284.360	-1.630	40	0		CAABRO
NC(=O)CN1CC[N@@H+](C2CCOCC2)C[C@H](C(N)=O)C1	ZINC000257249143	190020361	/nfs/dbraw/zinc/02/03/61/190020361.db2.gz	JGYYBCWEDHDHFY-SNVBAGLBSA-N	1	0	284.360	-1.630	40	0		CAABRO
Nc1ncnc2c1ncn2[C@@H]1CC[C@@H]([NH3+])[C@@H](O)[C@@H]1O	ZINC000257259359	190021286	/nfs/dbraw/zinc/02/12/86/190021286.db2.gz	KXYNODCHTRHKRL-SQEXRHODSA-N	1	0	264.289	-1.208	40	0		CAABRO
C[NH+](C)C[C@]1(O)CCN(C(=O)Cn2cc(CO)nn2)C1	ZINC000257306297	190031481	/nfs/dbraw/zinc/03/14/81/190031481.db2.gz	STSNBEIOSLLHTJ-GFCCVEGCSA-N	1	0	283.332	-1.705	40	0		CAABRO
C[NH+](C)C[C@@]1(O)CCN(C(=O)Cn2cccnc2=O)C1	ZINC000257304331	190030033	/nfs/dbraw/zinc/03/00/33/190030033.db2.gz	SLBURQKDMANNAA-ZDUSSCGKSA-N	1	0	280.328	-1.232	40	0		CAABRO
Nc1ncnc2c1ncn2[C@@H]1CN(C(=O)CC[NH3+])C[C@H]1O	ZINC000257304820	190030137	/nfs/dbraw/zinc/03/01/37/190030137.db2.gz	SNGGDQQPLHGTKJ-HTQZYQBOSA-N	1	0	291.315	-1.499	40	0		CAABRO
C[NH+](C)C[C@]1(O)CCN(C(=O)Cn2cccnc2=O)C1	ZINC000257304330	190030569	/nfs/dbraw/zinc/03/05/69/190030569.db2.gz	SLBURQKDMANNAA-CYBMUJFWSA-N	1	0	280.328	-1.232	40	0		CAABRO
NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)CN1CC(=O)NC1=O	ZINC000257311539	190032316	/nfs/dbraw/zinc/03/23/16/190032316.db2.gz	UJZCTGWWSNLASQ-SFYZADRCSA-N	1	0	297.315	-2.268	40	0		CAABRO
[NH3+]CCCCC(=O)N1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)C1	ZINC000257321699	190033422	/nfs/dbraw/zinc/03/34/22/190033422.db2.gz	WCUNAAQMRIBRNK-NXEZZACHSA-N	1	0	296.327	-1.178	40	0		CAABRO
C[C@@]1(O)CN(C(=O)CC[NH3+])CC[C@H]1n1ccc(=O)[nH]c1=O	ZINC000257330235	190034751	/nfs/dbraw/zinc/03/47/51/190034751.db2.gz	XNMNAOLDBFHMAC-NOZJJQNGSA-N	1	0	296.327	-1.178	40	0		CAABRO
NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)CN1C(=O)CNC1=O	ZINC000257328321	190034827	/nfs/dbraw/zinc/03/48/27/190034827.db2.gz	XFDKQMQTAVQMKW-SFYZADRCSA-N	1	0	297.315	-2.268	40	0		CAABRO
C[NH+](C)C[C@@]1(O)CCN(S(=O)(=O)N2CCOCC2)C1	ZINC000257334428	190036565	/nfs/dbraw/zinc/03/65/65/190036565.db2.gz	YFVCPAMDNYAQPK-NSHDSACASA-N	1	0	293.389	-1.438	40	0		CAABRO
O=C(Cn1cccnc1=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1	ZINC000257343646	190037590	/nfs/dbraw/zinc/03/75/90/190037590.db2.gz	ZTWKHVCTHSTUQI-VXGBXAGGSA-N	1	0	292.339	-1.089	40	0		CAABRO
O=c1n2cc[nH]c2cc[n+]1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005045479	285193451	/nfs/dbraw/zinc/19/34/51/285193451.db2.gz	DUCZQUFMCSTEHH-JZKKDOLYSA-O	1	0	268.249	-2.473	40	0		CAABRO
CCOCC[N@@H+]1CCN(S(C)(=O)=O)C[C@H](C(N)=O)C1	ZINC000257257864	286089534	/nfs/dbraw/zinc/08/95/34/286089534.db2.gz	KRKALJHJZAULAX-SNVBAGLBSA-N	1	0	293.389	-1.298	40	0		CAABRO
CC(=O)N1CC2(C1)C[N@H+](CCCO)C[C@@H]1C[C@@H](O)CN12	ZINC000514288461	409345322	/nfs/dbraw/zinc/34/53/22/409345322.db2.gz	AKNDMRYCNNKFCX-QWHCGFSZSA-N	1	0	283.372	-1.280	40	0	biogenic,in-vitro	CAABRO
CCC(=O)N(CCO)CC[NH2+][C@H]1CCS(=O)(=O)C1	ZINC000217346231	409345555	/nfs/dbraw/zinc/34/55/55/409345555.db2.gz	KVXUZJXNTRTLFA-JTQLQIEISA-N	1	0	278.374	-1.006	40	0		CAABRO
CC(=O)N1CC[N@H+](CCC(N)=O)C[C@H](C(=O)N(C)C)C1	ZINC000257212053	409412593	/nfs/dbraw/zinc/41/25/93/409412593.db2.gz	CBSFKKXRONZCMZ-NSHDSACASA-N	1	0	284.360	-1.270	40	0		CAABRO
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[NH3+]	ZINC000199823253	409510026	/nfs/dbraw/zinc/51/00/26/409510026.db2.gz	YTSYZHOQAHCJCN-DXTOWSMRSA-N	1	0	284.251	-1.875	40	0	in-vitro	CAABRO
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H]1O	ZINC000004773849	170014388	/nfs/dbraw/zinc/01/43/88/170014388.db2.gz	GVSGUDGNTHCZHI-HGOUYRHRSA-N	1	0	266.261	-2.014	40	0	in-vitro,metabolite	CAABRO
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1[NH3+]	ZINC000004822887	170024021	/nfs/dbraw/zinc/02/40/21/170024021.db2.gz	CUTRTWYHQBIEJI-RYBJPOLPSA-N	1	0	296.287	-2.653	40	0		CAABRO
C[NH2+][C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@H]1CO	ZINC000004830892	170025510	/nfs/dbraw/zinc/02/55/10/170025510.db2.gz	ZARAVIBCBGMNJG-NAEKMDOESA-N	1	0	280.288	-1.753	40	0		CAABRO
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2[NH3+])c(=O)[nH]c1=O	ZINC000004962988	170045545	/nfs/dbraw/zinc/04/55/45/170045545.db2.gz	CABJGXNRAVHXCN-XWIWCORWSA-N	1	0	287.272	-3.216	40	0		CAABRO
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2[NH3+])c(=O)[nH]c1=O	ZINC000004962985	170045732	/nfs/dbraw/zinc/04/57/32/170045732.db2.gz	CABJGXNRAVHXCN-IWYOCHMKSA-N	1	0	287.272	-3.216	40	0		CAABRO
C[NH2+]CCc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cn1	ZINC000004963200	170046230	/nfs/dbraw/zinc/04/62/30/170046230.db2.gz	OEKQERNSGNPOQB-KQSJRHEJSA-N	1	0	287.316	-2.383	40	0		CAABRO
O=c1n2cc[nH]c2cc[n+]1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005045478	170060562	/nfs/dbraw/zinc/06/05/62/170060562.db2.gz	DUCZQUFMCSTEHH-ZQNVIIHSSA-O	1	0	268.249	-2.473	40	0		CAABRO
[NH3+][C@@H](CCCC[NH2+]C[C@@H](O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000005113220	170067264	/nfs/dbraw/zinc/06/72/64/170067264.db2.gz	SWTKBYSXMULFHZ-GUBZILKMSA-N	1	0	291.348	-1.289	40	0		CAABRO
C[C@@H]([NH3+])C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005439361	170098970	/nfs/dbraw/zinc/09/89/70/170098970.db2.gz	HKCPYXFUQPLJOF-OWTNSLFHSA-N	1	0	250.251	-3.750	40	0		CAABRO
CS(=O)(=O)C=C1NC(=[NH2+])N=C1CS(C)(=O)=O	ZINC000005567378	170114213	/nfs/dbraw/zinc/11/42/13/170114213.db2.gz	ONVNDMHYVXQCHE-UHFFFAOYSA-N	1	0	265.316	-1.094	40	0		CAABRO
C[NH2+][C@H]1[C@@H](O)[C@@H](n2cnc3c2nc[nH]c3=S)O[C@@H]1CO	ZINC000005605320	170119049	/nfs/dbraw/zinc/11/90/49/170119049.db2.gz	VNMSTMPUQQDWSE-MOQCAGKGSA-N	1	0	297.340	-1.046	40	0		CAABRO
C[NH2+][C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	ZINC000005833725	170145484	/nfs/dbraw/zinc/14/54/84/170145484.db2.gz	LDZKBUFNIZADPS-CIUDSAMLSA-N	1	0	255.274	-1.287	40	0		CAABRO
[NH3+][C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1cc(F)c(=O)[nH]c1=O	ZINC000005886529	170150243	/nfs/dbraw/zinc/15/02/43/170150243.db2.gz	FFQIVMIMSJNARO-FIJBBSBCSA-N	1	0	291.235	-3.386	40	0		CAABRO
Cn1c[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000005893253	170151442	/nfs/dbraw/zinc/15/14/42/170151442.db2.gz	OGHAROSJZRTIOK-WDHZHIADSA-O	1	0	298.279	-3.257	40	0		CAABRO
C[NH+](C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1	ZINC000020464885	171209220	/nfs/dbraw/zinc/20/92/20/171209220.db2.gz	LPPBHXOIHBQJJO-NOOOWODRSA-N	1	0	260.334	-1.631	40	0	biogenic,in-vitro	CAABRO
O=S1(=O)CC[C@@H]([NH2+]CCO[C@@H]2CCS(=O)(=O)C2)C1	ZINC000040177503	174202575	/nfs/dbraw/zinc/20/25/75/174202575.db2.gz	CQXSSBSHSKLFAC-NXEZZACHSA-N	1	0	297.398	-1.033	40	0		CAABRO
CC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCN(C(C)=O)CC2)[C@@H]1O	ZINC000077263781	177246258	/nfs/dbraw/zinc/24/62/58/177246258.db2.gz	AMCACDRFCHCLAR-MCIONIFRSA-N	1	0	299.371	-1.149	40	0	biogenic,in-vitro	CAABRO
Cn1c2c(c(=O)n(C)c1=O)NC(N1CC[NH2+]CC1)N2	ZINC000017043853	277020956	/nfs/dbraw/zinc/02/09/56/277020956.db2.gz	SMEIQGHUCPOYCH-YUMQZZPRSA-N	1	0	266.305	-1.931	40	0		CAABRO
C[NH2+][C@@H]1[C@@H](O)[C@@H](n2cnc3c2nc[nH]c3=O)O[C@H]1CO	ZINC000004963542	277040127	/nfs/dbraw/zinc/04/01/27/277040127.db2.gz	HFQKBHYQKIHLKT-ZMKMIJOCSA-N	1	0	281.272	-2.042	40	0		CAABRO
C[NH2+][C@@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@H]1CO	ZINC000004830894	277296501	/nfs/dbraw/zinc/29/65/01/277296501.db2.gz	ZARAVIBCBGMNJG-ZMKMIJOCSA-N	1	0	280.288	-1.753	40	0		CAABRO
Cn1c[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000012371988	280181091	/nfs/dbraw/zinc/18/10/91/280181091.db2.gz	OGHAROSJZRTIOK-HGOUYRHRSA-O	1	0	298.279	-3.257	40	0		CAABRO
NC(=O)CN1C(=O)CO[C@H]2C[N@H+](C3CCOCC3)C[C@H]21	ZINC000067897698	295044558	/nfs/dbraw/zinc/04/45/58/295044558.db2.gz	KIDAOOBXGKMGMR-MNOVXSKESA-N	1	0	283.328	-1.438	40	0	biogenic,in-vitro	CAABRO
NC(=O)CN1C(=O)CO[C@H]2C[N@H+](C3CCC3)C[C@H]21	ZINC000067897676	295044634	/nfs/dbraw/zinc/04/46/34/295044634.db2.gz	PTHBXJLINAGXDA-ZJUUUORDSA-N	1	0	253.302	-1.064	40	0	biogenic,in-vitro	CAABRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	ZINC000005502000	303219792	/nfs/dbraw/zinc/21/97/92/303219792.db2.gz	CYXCAHZVPFREJD-ZCFIWIBFSA-N	1	0	288.308	-3.106	40	0		CAABRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000001575285	303219796	/nfs/dbraw/zinc/21/97/96/303219796.db2.gz	LQJAALCCPOTJGB-HTQZYQBOSA-N	1	0	271.321	-1.347	40	0	endogenous,in-man	CAABRO
NC(=[NH2+])NCCC[C@@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000002231606	303219905	/nfs/dbraw/zinc/21/99/05/303219905.db2.gz	COFDJMWKOKOPRO-HTQZYQBOSA-N	1	0	292.361	-1.520	40	0		CAABRO
[NH3+]CCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-]	ZINC000001589378	303376060	/nfs/dbraw/zinc/37/60/60/303376060.db2.gz	CZVQSYNVUHAILZ-NXEZZACHSA-N	1	0	283.332	-1.022	40	0	endogenous,in-man	CAABRO
NNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000077944372	326923548	/nfs/dbraw/zinc/92/35/48/326923548.db2.gz	DGKZTAGCCXJUAT-GAWUUDPSSA-N	1	0	282.260	-2.277	40	0		CAABRO
CNC(=O)[C@@H]1CN(c2cncc(C[NH3+])n2)CCO1	ZINC000257197874	536368638	/nfs/dbraw/zinc/36/86/38/536368638.db2.gz	LYSVHDMBBVTCDB-VIFPVBQESA-N	1	0	251.290	-1.114	40	0		CAABRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000001575284	574411232	/nfs/dbraw/zinc/41/12/32/574411232.db2.gz	LQJAALCCPOTJGB-SFYZADRCSA-N	1	0	271.321	-1.347	40	0	endogenous,in-man	CAABRO
O=c1c2c(nc3[nH]c(N4CCOCC4)nn31)CC[NH2+]C2	ZINC000110756237	186321888	/nfs/dbraw/zinc/32/18/88/186321888.db2.gz	HSUKWPBRJRYFPS-UHFFFAOYSA-N	1	0	276.300	-1.100	40	0		CAABRO
NNc1[nH+]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004159265	283533557	/nfs/dbraw/zinc/53/35/57/283533557.db2.gz	DGKZTAGCCXJUAT-HGOUYRHRSA-N	1	0	282.260	-2.277	40	0		CAABRO
OCCN(CCO)CCC[NH+](CCO)CCO	ZINC000001615341	372754360	/nfs/dbraw/zinc/75/43/60/372754360.db2.gz	GQWZUTDDXCABHT-UHFFFAOYSA-N	1	0	250.339	-2.050	40	0		CAABRO
C[NH2+][C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	ZINC000001630862	372754901	/nfs/dbraw/zinc/75/49/01/372754901.db2.gz	LDZKBUFNIZADPS-HRDYMLBCSA-N	1	0	255.274	-1.287	40	0		CAABRO
Cn1c2nc(CO)n(CC[NH+](C)C)c2c(=O)n(C)c1=O	ZINC000001668904	372756506	/nfs/dbraw/zinc/75/65/06/372756506.db2.gz	BJVVUXDBTGLBAP-UHFFFAOYSA-N	1	0	281.316	-1.512	40	0	in-vitro	CAABRO
Cn1c(OCC[NH+](C)C)nc2c1c(=O)n(C)c(=O)n2C	ZINC000001718674	372756681	/nfs/dbraw/zinc/75/66/81/372756681.db2.gz	FDNYDAKZUQQLEL-UHFFFAOYSA-N	1	0	281.316	-1.089	40	0		CAABRO
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H]([NH3+])[C@@H]1O	ZINC000003870861	372768383	/nfs/dbraw/zinc/76/83/83/372768383.db2.gz	RYSMHWILUNYBFW-VDTLEJJOSA-N	1	0	294.315	-1.530	40	0		CAABRO
CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H]([NH3+])[C@H]1O	ZINC000003870858	372768775	/nfs/dbraw/zinc/76/87/75/372768775.db2.gz	RYSMHWILUNYBFW-ZYGGXJFFSA-N	1	0	294.315	-1.530	40	0		CAABRO
NNc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000004159266	372770732	/nfs/dbraw/zinc/77/07/32/372770732.db2.gz	DGKZTAGCCXJUAT-HUEBKHCJSA-N	1	0	282.260	-2.277	40	0		CAABRO
[NH3+][C@H](CCCC[NH2+]C[C@@H](O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000005113224	372774453	/nfs/dbraw/zinc/77/44/53/372774453.db2.gz	SWTKBYSXMULFHZ-AEJSXWLSSA-N	1	0	291.348	-1.289	40	0		CAABRO
NNc1[nH+]cnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000017424648	372795129	/nfs/dbraw/zinc/79/51/29/372795129.db2.gz	AURFZFSFOHBPNJ-PJFCORBGSA-N	1	0	281.272	-1.672	40	0		CAABRO
C[NH+]1CCN(CCNNCC[N@@H+]2CCC[C@@H](O)C2)CC1	ZINC000019167080	372796589	/nfs/dbraw/zinc/79/65/89/372796589.db2.gz	PDDPLMPZTTURRY-CQSZACIVSA-N	1	0	285.436	-1.215	40	0		CAABRO
CCOC[C@H](O)CNCC[NH2+]C[C@H](O)COCC	ZINC000022947454	372801270	/nfs/dbraw/zinc/80/12/70/372801270.db2.gz	XLBFUPPGAMEJMM-TXEJJXNPSA-N	1	0	264.366	-1.040	40	0		CAABRO
[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OCc1ccccc1	ZINC000033619130	372812258	/nfs/dbraw/zinc/81/22/58/372812258.db2.gz	ZLTAXQWRKKWROR-LBELIVKGSA-N	1	0	269.297	-1.031	40	0	in-vitro	CAABRO
C[n+]1c(N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000034255909	372813876	/nfs/dbraw/zinc/81/38/76/372813876.db2.gz	RDPUKVRQKWBSPK-ZOQUXTDFSA-O	1	0	258.254	-3.134	40	0		CAABRO
CN1CCC[N@H+](C)CCNC(=O)CC(=O)NCC1	ZINC000068604502	372865223	/nfs/dbraw/zinc/86/52/23/372865223.db2.gz	NUMPDSYCWOWIQW-UHFFFAOYSA-N	1	0	256.350	-1.124	40	0		CAABRO
CC(C)(C)OC(=O)C(N)(N)COCCOCC[NH3+]	ZINC000079670578	372874569	/nfs/dbraw/zinc/87/45/69/372874569.db2.gz	NQCJOKCGXPUQHG-UHFFFAOYSA-N	1	0	263.338	-1.066	40	0		CAABRO
CS(=O)(=O)c1cnc(N2CC[NH2+]CC2)[n-]c1=O	ZINC000096516164	372857604	/nfs/dbraw/zinc/85/76/04/372857604.db2.gz	YVRTWUPFQSORMY-UHFFFAOYSA-N	1	0	258.303	-1.005	40	0		CAABRO
COC(=O)c1c[nH]nc1S(=O)(=O)N1CC[C@@H]([NH3+])C1	ZINC000096517046	372858275	/nfs/dbraw/zinc/85/82/75/372858275.db2.gz	RTUVVUFDYFLNBD-ZCFIWIBFSA-N	1	0	274.302	-1.082	40	0		CAABRO
CNC(=O)CN1CCO[C@H]2C[N@H+](CC(C)(C)O)C[C@H]21	ZINC000096081703	372892989	/nfs/dbraw/zinc/89/29/89/372892989.db2.gz	NYDYOYAJWLFGEO-MNOVXSKESA-N	1	0	271.361	-1.112	40	0		CAABRO
Nc1nc2c(ncn2[C@@H]2C[C@@H]([NH3+])[C@H](CO)O2)c(=O)[nH]1	ZINC000034285681	372959818	/nfs/dbraw/zinc/95/98/18/372959818.db2.gz	HOQBPAWPBCAUGA-SRQIZXRXSA-N	1	0	266.261	-1.691	40	0		CAABRO
CCC(=O)NCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000217352766	373007778	/nfs/dbraw/zinc/00/77/78/373007778.db2.gz	XYCMMKIFOHYXKA-YUMQZZPRSA-N	1	0	250.320	-1.740	40	0		CAABRO
C[NH+](C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000004775227	373012336	/nfs/dbraw/zinc/01/23/36/373012336.db2.gz	XMSCDECDRDOLBN-CHHOWFRJSA-N	1	0	251.279	-2.636	40	0		CAABRO
[NH3+][C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004531114	373013115	/nfs/dbraw/zinc/01/31/15/373013115.db2.gz	ZLTAXQWRKKWROR-IEECTRCBSA-N	1	0	269.297	-1.031	40	0		CAABRO
COCC(=O)N1C[C@@H]2COCCN2C2(C[NH2+]C2)C1	ZINC000604381904	373222563	/nfs/dbraw/zinc/22/25/63/373222563.db2.gz	UUSUCZLWOYMBGM-SNVBAGLBSA-N	1	0	255.318	-1.482	40	0	biogenic,in-vitro	CAABRO
NC(=O)c1ccc[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	ZINC000034633968	373185666	/nfs/dbraw/zinc/18/56/66/373185666.db2.gz	JLEBZPBDRKPWTD-CDLYGTGVSA-O	1	0	255.250	-2.316	40	0		CAABRO
CC(=O)N1CCC(O)(C[N@@H+]2CCO[C@](C)(C(N)=O)C2)CC1	ZINC000257236152	373307710	/nfs/dbraw/zinc/30/77/10/373307710.db2.gz	HAZSQHXDCHKLDX-ZDUSSCGKSA-N	1	0	299.371	-1.064	40	0		CAABRO
Cn1c(N)c(C(=O)[C@H]2CCC[NH2+]2)c(=O)n(C)c1=O	ZINC000257316851	373307753	/nfs/dbraw/zinc/30/77/53/373307753.db2.gz	VHHBPDKFOKAGCW-ZCFIWIBFSA-N	1	0	252.274	-1.399	40	0		CAABRO
COCCN1C(=O)CO[C@H]2CC[N@@H+](CC(N)=O)CC[C@@H]21	ZINC000257205331	373308385	/nfs/dbraw/zinc/30/83/85/373308385.db2.gz	AYNQQGYKRDSFCF-QWRGUYRKSA-N	1	0	285.344	-1.190	40	0		CAABRO
O=C(C[NH2+]C[C@@H]1CCOC1)N[C@H]1CCS(=O)(=O)C1	ZINC000003866500	373437173	/nfs/dbraw/zinc/43/71/73/373437173.db2.gz	OKCJISXUYAOVGU-UWVGGRQHSA-N	1	0	276.358	-1.084	40	0		CAABRO
O=C([C@@H]1CCS(=O)(=O)[C@@H]2C[NH2+]C[C@@H]21)N1CCOCC1	ZINC000306129902	373480239	/nfs/dbraw/zinc/48/02/39/373480239.db2.gz	IPXADAWAFXDBFH-GMTAPVOTSA-N	1	0	288.369	-1.132	40	0		CAABRO
O=c1[nH]cnc2c([C@H]3[NH2+][C@@H](CO)[C@H](O)[C@@H]3O)c[nH]c21	ZINC000001494796	373566584	/nfs/dbraw/zinc/56/65/84/373566584.db2.gz	IWKXDMQDITUYRK-LBHYJYKWSA-N	1	0	266.257	-2.022	40	0	in-vivo	CAABRO
[NH3+][C@H](CCCC[NH2+]C[C@@H](O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000014418070	373819391	/nfs/dbraw/zinc/81/93/91/373819391.db2.gz	SWTKBYSXMULFHZ-IVZWLZJFSA-N	1	0	291.348	-1.289	40	0		CAABRO
[NH3+][C@@H]1CC[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000257212346	190012809	/nfs/dbraw/zinc/01/28/09/190012809.db2.gz	CCZMLHJZROWLAM-XUTVFYLZSA-N	1	0	259.237	-1.528	40	0		CAABRO
C[N@@H+]1CCN(C(=O)Cn2cccn2)C[C@@H](C(N)=O)C1	ZINC000257213452	190013031	/nfs/dbraw/zinc/01/30/31/190013031.db2.gz	CHQWZPOTVLFLHW-JTQLQIEISA-N	1	0	265.317	-1.241	40	0		CAABRO
[NH3+][C@@H]1C[C@@H](O)CN(C(=O)CCCn2cccn2)C[C@H]1O	ZINC000257212158	190013101	/nfs/dbraw/zinc/01/31/01/190013101.db2.gz	CCDOCLFVYIEPTA-IJLUTSLNSA-N	1	0	282.344	-1.055	40	0		CAABRO
C[C@]1(C(=O)NCc2noc(C(N)=O)n2)C[NH2+]CCO1	ZINC000257225218	190015799	/nfs/dbraw/zinc/01/57/99/190015799.db2.gz	FFIJFBRTXJPGID-SNVBAGLBSA-N	1	0	269.261	-1.837	40	0		CAABRO
Nc1ncnc2c1ncn2[C@H]1[C@H](O)C[C@H](C[NH3+])[C@@H]1O	ZINC000257229556	190016264	/nfs/dbraw/zinc/01/62/64/190016264.db2.gz	FYNOXUVROSZYHS-YGBUUZGLSA-N	1	0	264.289	-1.350	40	0		CAABRO
C[NH+](C)C[C@@]1(O)CCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1	ZINC000257222609	190014549	/nfs/dbraw/zinc/01/45/49/190014549.db2.gz	DTZRDOMEOITUPV-JQWIXIFHSA-N	1	0	290.385	-1.054	40	0		CAABRO
O=C(NC[C@]1(O)C[NH2+]CCOC1)c1cnccn1	ZINC000257221982	190014679	/nfs/dbraw/zinc/01/46/79/190014679.db2.gz	DRJXMVMCGICJDE-LLVKDONJSA-N	1	0	252.274	-1.443	40	0		CAABRO
C[C@@]1(O)C[C@H](O)C[NH2+]C[C@H]1n1cnc2c1nc(N)nc2N	ZINC000257225226	190015170	/nfs/dbraw/zinc/01/51/70/190015170.db2.gz	FFIYYHCBVABRRF-QRPMWFLTSA-N	1	0	293.331	-1.363	40	0		CAABRO
CNc1ncnc2c1ncn2[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H]1O	ZINC000257240649	190018488	/nfs/dbraw/zinc/01/84/88/190018488.db2.gz	HUNHJRNLLROPJD-CRYJXSNHSA-N	1	0	264.289	-1.138	40	0		CAABRO
C[NH+](C)C[C@@]1(O)CCN(C(=O)CNS(C)(=O)=O)C1	ZINC000257267346	190023449	/nfs/dbraw/zinc/02/34/49/190023449.db2.gz	MGWWYLUFLRKWGV-JTQLQIEISA-N	1	0	279.362	-1.939	40	0		CAABRO
[NH3+]CCC(=O)N1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)C1	ZINC000257282556	190026010	/nfs/dbraw/zinc/02/60/10/190026010.db2.gz	OUFUBNADIOTXOR-HTQZYQBOSA-N	1	0	268.273	-1.958	40	0		CAABRO
C[C@@]1(O)CCN(C(=O)CC[NH3+])C[C@H]1n1ccc(=O)[nH]c1=O	ZINC000257281996	190026482	/nfs/dbraw/zinc/02/64/82/190026482.db2.gz	ORVLZEAKLQMIKY-NOZJJQNGSA-N	1	0	296.327	-1.178	40	0		CAABRO
C[NH2+]CC(=O)NC[C@]1(O)CCN(c2ncccn2)C1	ZINC000257288570	190027163	/nfs/dbraw/zinc/02/71/63/190027163.db2.gz	PUSWFAHGGDYERX-GFCCVEGCSA-N	1	0	265.317	-1.247	40	0		CAABRO
Cn1c2ncn([C@@H]3CC[NH2+]C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000257329451	190034997	/nfs/dbraw/zinc/03/49/97/190034997.db2.gz	XKBFSAPEAJNRQH-AMIZOPFISA-N	1	0	293.327	-1.281	40	0		CAABRO
O=c1n2cc[nH]c2cc[n+]1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005045480	296523687	/nfs/dbraw/zinc/52/36/87/296523687.db2.gz	DUCZQUFMCSTEHH-NORCUCSASA-O	1	0	268.249	-2.473	40	0		CAABRO
COCC(=O)NC[C@@]1(O)COCCN(C(=O)CC[NH3+])C1	ZINC000257305773	292180399	/nfs/dbraw/zinc/18/03/99/292180399.db2.gz	SRLXXNRIDDXXLL-LBPRGKRZSA-N	1	0	289.332	-2.312	40	0		CAABRO
C[NH+](C)C[C@]1(O)CCN(C(=O)CNS(C)(=O)=O)C1	ZINC000257267347	289223310	/nfs/dbraw/zinc/22/33/10/289223310.db2.gz	MGWWYLUFLRKWGV-SNVBAGLBSA-N	1	0	279.362	-1.939	40	0		CAABRO
Nc1ncnc2c1ncn2[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1[NH3+]	ZINC000004822882	409320546	/nfs/dbraw/zinc/32/05/46/409320546.db2.gz	CUTRTWYHQBIEJI-FLFPDPRGSA-N	1	0	296.287	-2.653	40	0		CAABRO
Cn1cccc(S(=O)(=O)N2CCNCC2)c1=O	ZINC000096516508	409337729	/nfs/dbraw/zinc/33/77/29/409337729.db2.gz	FWZSXNBYHFDGOS-UHFFFAOYSA-N	1	0	257.315	-1.021	40	0		CAABRO
CC(=O)N1CC2(C1)C[N@H+](CCCO)C[C@H]1C[C@@H](O)CN12	ZINC000514288460	409343344	/nfs/dbraw/zinc/34/33/44/409343344.db2.gz	AKNDMRYCNNKFCX-CHWSQXEVSA-N	1	0	283.372	-1.280	40	0	biogenic,in-vitro	CAABRO
C[C@]1(C(=O)N2CCn3c(CO)nnc3C2)C[NH2+]CCO1	ZINC000257289061	409412222	/nfs/dbraw/zinc/41/22/22/409412222.db2.gz	PWUZXWQEDBNZFM-GFCCVEGCSA-N	1	0	281.316	-1.509	40	0		CAABRO
Cc1cn([C@@H]2CC[C@@H]([NH3+])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	ZINC000257291859	409412785	/nfs/dbraw/zinc/41/27/85/409412785.db2.gz	QIXLSCWKWZIKNW-FNCVBFRFSA-N	1	0	255.274	-1.359	40	0		CAABRO
CCOCC[N@@H+]1CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C1	ZINC000257257863	409412973	/nfs/dbraw/zinc/41/29/73/409412973.db2.gz	KRKALJHJZAULAX-JTQLQIEISA-N	1	0	293.389	-1.298	40	0		CAABRO
C[C@@H](O)CN(CCO)CC[N@H+](CCO)C[C@@H](C)O	ZINC000019361997	287084172	/nfs/dbraw/zinc/08/41/72/287084172.db2.gz	YSAUZMCRMDSPAA-VXGBXAGGSA-N	1	0	264.366	-1.663	40	0		CAABRO
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	ZINC000004096036	169930748	/nfs/dbraw/zinc/93/07/48/169930748.db2.gz	JLEBZPBDRKPWTD-TURQNECASA-O	1	0	255.250	-2.316	40	0	endogenous,in-man	CAABRO
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[NH3+])[C@@H](O)[C@@H]1O	ZINC000004773851	170014640	/nfs/dbraw/zinc/01/46/40/170014640.db2.gz	GVSGUDGNTHCZHI-PERBPWGJSA-N	1	0	266.261	-2.014	40	0	in-vitro,metabolite	CAABRO
C[NH2+]CCc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cn1	ZINC000004963202	170046011	/nfs/dbraw/zinc/04/60/11/170046011.db2.gz	OEKQERNSGNPOQB-VSSNEEPJSA-N	1	0	287.316	-2.383	40	0		CAABRO
C[NH2+]CCc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cn1	ZINC000004963204	170046124	/nfs/dbraw/zinc/04/61/24/170046124.db2.gz	OEKQERNSGNPOQB-KNZXXDILSA-N	1	0	287.316	-2.383	40	0		CAABRO
Nc1nc2c(ncn2[C@@H]2O[C@@H](C[NH3+])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000004990800	170050719	/nfs/dbraw/zinc/05/07/19/170050719.db2.gz	JUWYSPSHBRXOGR-HAVMAKPUSA-N	1	0	282.260	-2.720	40	0	in-vitro	CAABRO
Nc1ncnc2c1c(C[NH3+])cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005010881	170055284	/nfs/dbraw/zinc/05/52/84/170055284.db2.gz	AFMKIRMZLLCSAV-YWZCALJYSA-N	1	0	295.299	-1.916	40	0		CAABRO
O=c1n2cc[nH]c2cc[n+]1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005045481	170060510	/nfs/dbraw/zinc/06/05/10/170060510.db2.gz	DUCZQUFMCSTEHH-QRYDPKPESA-O	1	0	268.249	-2.473	40	0		CAABRO
C[C@@H]([NH3+])C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005439366	170098912	/nfs/dbraw/zinc/09/89/12/170098912.db2.gz	HKCPYXFUQPLJOF-DUTNRDNDSA-N	1	0	250.251	-3.750	40	0		CAABRO
C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000005460747	170101247	/nfs/dbraw/zinc/10/12/47/170101247.db2.gz	QOKFNRGURIGRDL-LSJOCFKGSA-N	1	0	265.313	-1.093	40	0		CAABRO
C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000005460750	170101330	/nfs/dbraw/zinc/10/13/30/170101330.db2.gz	QOKFNRGURIGRDL-INTQDDNPSA-N	1	0	265.313	-1.093	40	0		CAABRO
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000005460748	170101378	/nfs/dbraw/zinc/10/13/78/170101378.db2.gz	QOKFNRGURIGRDL-MIMYLULJSA-N	1	0	265.313	-1.093	40	0		CAABRO
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000005460753	170101470	/nfs/dbraw/zinc/10/14/70/170101470.db2.gz	QOKFNRGURIGRDL-DVVUODLYSA-N	1	0	265.313	-1.093	40	0		CAABRO
C[NH2+][C@@H]1[C@@H](O)[C@@H](n2cnc3c2nc[nH]c3=S)O[C@@H]1CO	ZINC000005605324	170118992	/nfs/dbraw/zinc/11/89/92/170118992.db2.gz	VNMSTMPUQQDWSE-AGNDVQSCSA-N	1	0	297.340	-1.046	40	0		CAABRO
NNc1[nH+]cnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008649617	170343739	/nfs/dbraw/zinc/34/37/39/170343739.db2.gz	AURFZFSFOHBPNJ-RFOGZPIASA-N	1	0	281.272	-1.672	40	0		CAABRO
Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000014591886	170638262	/nfs/dbraw/zinc/63/82/62/170638262.db2.gz	OGHAROSJZRTIOK-UHTZMRCNSA-O	1	0	298.279	-3.257	40	0		CAABRO
CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1	ZINC000020464858	171209196	/nfs/dbraw/zinc/20/91/96/171209196.db2.gz	KQEVBQGAEVMTGA-MROQNXINSA-N	1	0	274.361	-1.194	40	0	biogenic,in-vitro	CAABRO
COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCC1	ZINC000020465001	171209321	/nfs/dbraw/zinc/20/93/21/171209321.db2.gz	KISRRQIUHJTJEN-RSLMWUCJSA-N	1	0	288.344	-1.666	40	0	biogenic,in-vitro	CAABRO
O=S1(=O)CC[C@H](NCC[NH2+][C@H]2CCS(=O)(=O)C2)C1	ZINC000040166227	174198216	/nfs/dbraw/zinc/19/82/16/174198216.db2.gz	AVSBXOFXTKSIOY-UWVGGRQHSA-N	1	0	296.414	-1.460	40	0		CAABRO
[NH3+]CCNCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	ZINC000040166377	174198331	/nfs/dbraw/zinc/19/83/31/174198331.db2.gz	SLLCTRPLQAQEGL-MRVPVSSYSA-N	1	0	285.391	-2.359	40	0		CAABRO
O=S1(=O)CC[C@@H](NCC[NH2+][C@@H]2CCS(=O)(=O)C2)C1	ZINC000040166225	174198493	/nfs/dbraw/zinc/19/84/93/174198493.db2.gz	AVSBXOFXTKSIOY-NXEZZACHSA-N	1	0	296.414	-1.460	40	0		CAABRO
O=S1(=O)CC[C@H]([NH2+]CCO[C@H]2CCS(=O)(=O)C2)C1	ZINC000040177506	174202157	/nfs/dbraw/zinc/20/21/57/174202157.db2.gz	CQXSSBSHSKLFAC-UWVGGRQHSA-N	1	0	297.398	-1.033	40	0		CAABRO
O=S1(=O)CC[C@@H]([NH2+]CCO[C@H]2CCS(=O)(=O)C2)C1	ZINC000040177505	174202190	/nfs/dbraw/zinc/20/21/90/174202190.db2.gz	CQXSSBSHSKLFAC-ZJUUUORDSA-N	1	0	297.398	-1.033	40	0		CAABRO
C[NH+](C)[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O	ZINC000077264954	177246176	/nfs/dbraw/zinc/24/61/76/177246176.db2.gz	MATANJJGRBRCST-MXWKQRLJSA-N	1	0	273.333	-1.282	40	0	biogenic,in-vitro	CAABRO
CC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCN(C)CC2)[C@@H]1O	ZINC000077265313	177246795	/nfs/dbraw/zinc/24/67/95/177246795.db2.gz	DNXUEWDXNSGFPU-UPJWGTAASA-N	1	0	271.361	-1.065	40	0	biogenic,in-vitro	CAABRO
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1[NH3+]	ZINC000004822890	274967068	/nfs/dbraw/zinc/96/70/68/274967068.db2.gz	CUTRTWYHQBIEJI-UQGZHSKESA-N	1	0	296.287	-2.653	40	0		CAABRO
Cn1c2c(c(=O)n(C)c1=O)NC(N1CC[NH2+]CC1)N2	ZINC000017043860	277020156	/nfs/dbraw/zinc/02/01/56/277020156.db2.gz	SMEIQGHUCPOYCH-SFYZADRCSA-N	1	0	266.305	-1.931	40	0		CAABRO
CC(=O)N1CC[N@H+](CCC(N)=O)C[C@@H](C(=O)N(C)C)C1	ZINC000257212052	278040306	/nfs/dbraw/zinc/04/03/06/278040306.db2.gz	CBSFKKXRONZCMZ-LLVKDONJSA-N	1	0	284.360	-1.270	40	0		CAABRO
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)CC[NH3+])C1	ZINC000257338346	290585958	/nfs/dbraw/zinc/58/59/58/290585958.db2.gz	YWYXFRJBENEGHW-SNVBAGLBSA-N	1	0	270.333	-1.612	40	0		CAABRO
Nc1nc2c(c(N)n1)CC1(CCN(C(=O)C[NH3+])CC1)O2	ZINC000257213741	295216042	/nfs/dbraw/zinc/21/60/42/295216042.db2.gz	CIWWVSGGHQFPLE-UHFFFAOYSA-N	1	0	278.316	-1.104	40	0		CAABRO
[NH3+][C@H]([C@H](O)[C@H](O)[C@H](O)CO)C1SCCS1	ZINC000005086085	295332299	/nfs/dbraw/zinc/33/22/99/295332299.db2.gz	PCIPSJRQDOUXBN-GBNDHIKLSA-N	1	0	255.361	-1.805	40	0		CAABRO
Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H]([NH3+])CC[C@@H]1O	ZINC000257289209	295375733	/nfs/dbraw/zinc/37/57/33/295375733.db2.gz	PXNYGCSGQZLEMH-HSLWUYEYSA-N	1	0	264.289	-1.208	40	0		CAABRO
CS(=O)(=O)NCC(=O)N1[C@@H](CC(N)=O)CC[C@H]1C[NH3+]	ZINC000257220841	295525045	/nfs/dbraw/zinc/52/50/45/295525045.db2.gz	DMJZGFQMPFEWQD-SFYZADRCSA-N	1	0	292.361	-2.271	40	0		CAABRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000004899789	303219803	/nfs/dbraw/zinc/21/98/03/303219803.db2.gz	HMNSRTLZAJHSIK-YUMQZZPRSA-N	1	0	271.321	-1.429	40	0	endogenous,in-man	CAABRO
NC(=[NH2+])NCCC[C@@H](NC(=O)CNC(=O)C[NH3+])C(=O)[O-]	ZINC000005502067	303219808	/nfs/dbraw/zinc/21/98/08/303219808.db2.gz	HQRHFUYMGCHHJS-ZCFIWIBFSA-N	1	0	288.308	-3.106	40	0		CAABRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	ZINC000001575998	303219849	/nfs/dbraw/zinc/21/98/49/303219849.db2.gz	CYXCAHZVPFREJD-LURJTMIESA-N	1	0	288.308	-3.106	40	0		CAABRO
COC(=O)CCN1CC[NH2+][C@H]2CS(=O)(=O)C[C@@H]21	ZINC000253495576	545526083	/nfs/dbraw/zinc/52/60/83/545526083.db2.gz	JMWPMPSSVJHCNW-IUCAKERBSA-N	1	0	262.331	-1.380	40	0		CAABRO
NC(=S)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	ZINC001503316106	893869620	/nfs/dbraw/zinc/86/96/20/893869620.db2.gz	GEPNULVTUPQXMC-TURQNECASA-O	1	0	271.318	-1.780	40	0		CAABRO
CS(=O)(=O)N1C[C@@H]2COCCN2C2(C[NH2+]C2)C1	ZINC001534640229	894427635	/nfs/dbraw/zinc/42/76/35/894427635.db2.gz	WQMQYQLOBIMULY-SECBINFHSA-N	1	0	261.347	-1.696	40	0		CAABRO
CC(C)[NH2+][C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CO)nn1	ZINC001549160105	894511932	/nfs/dbraw/zinc/51/19/32/894511932.db2.gz	AQQZMSXQEGMCPN-HBNTYKKESA-N	1	0	256.306	-1.103	40	0		CAABRO
OCc1cn(C[C@H]2OC[C@H](O)[C@H]2[NH2+]CC2CC2)nn1	ZINC001549162244	894512136	/nfs/dbraw/zinc/51/21/36/894512136.db2.gz	SNODOXXEYIVLJD-QJPTWQEYSA-N	1	0	268.317	-1.102	40	0		CAABRO
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CC[NH3+])C1	ZINC000257338345	290617390	/nfs/dbraw/zinc/61/73/90/290617390.db2.gz	YWYXFRJBENEGHW-JTQLQIEISA-N	1	0	270.333	-1.612	40	0		CAABRO
CN1CCN(S(=O)(=O)N2CCC[NH2+]CC2)CC1	ZINC000020218476	282959109	/nfs/dbraw/zinc/95/91/09/282959109.db2.gz	CUPOHRYPJFPCIJ-UHFFFAOYSA-N	1	0	262.379	-1.226	40	0		CAABRO
[NH3+]CC(=O)NC[C@]1(O)CCCN(c2cnccn2)C1	ZINC000257235104	136594101	/nfs/dbraw/zinc/59/41/01/136594101.db2.gz	GWLHAJWYUIQNAX-GFCCVEGCSA-N	1	0	265.317	-1.117	40	0		CAABRO
O=C([C@H]1CCS(=O)(=O)[C@@H]2C[NH2+]C[C@@H]21)N1CCOCC1	ZINC000306129903	296127247	/nfs/dbraw/zinc/12/72/47/296127247.db2.gz	IPXADAWAFXDBFH-HBNTYKKESA-N	1	0	288.369	-1.132	40	0		CAABRO
[NH3+]C[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O	ZINC000225512564	189755660	/nfs/dbraw/zinc/75/56/60/189755660.db2.gz	QPAWLPVQHASPTC-ZDHGETPDSA-N	1	0	286.328	-1.520	40	0	biogenic,in-vitro	CAABRO
C[N@H+](CCO)C[C@H](O)Cn1cnc2c1ncnc2N	ZINC000001588041	372754923	/nfs/dbraw/zinc/75/49/23/372754923.db2.gz	MQMKRCUXCWETKH-QMMMGPOBSA-N	1	0	266.305	-1.307	40	0		CAABRO
CC(C)C[C@@H](N)C(=O)O[C@H](N)C(=O)NCC[NH+](C)C	ZINC000001704451	372757207	/nfs/dbraw/zinc/75/72/07/372757207.db2.gz	XCGJJOPOEMVPSK-ZJUUUORDSA-N	1	0	274.365	-1.134	40	0		CAABRO
Cn1c(NCC[NH+](C)C)nc2c1c(=O)n(C)c(=O)n2C	ZINC000001670642	372757229	/nfs/dbraw/zinc/75/72/29/372757229.db2.gz	UPBAKFPSOFSREO-UHFFFAOYSA-N	1	0	280.332	-1.056	40	0	in-vitro	CAABRO
CN(C)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H]([NH3+])[C@@H]1O	ZINC000013521847	372790266	/nfs/dbraw/zinc/79/02/66/372790266.db2.gz	RYSMHWILUNYBFW-PAXXAINBSA-N	1	0	294.315	-1.530	40	0	in-vitro	CAABRO
NNc1[nH+]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000004159267	372769760	/nfs/dbraw/zinc/76/97/60/372769760.db2.gz	DGKZTAGCCXJUAT-PERBPWGJSA-N	1	0	282.260	-2.277	40	0		CAABRO
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2[NH3+])c(=O)[nH]c1=O	ZINC000004962986	372773168	/nfs/dbraw/zinc/77/31/68/372773168.db2.gz	CABJGXNRAVHXCN-CRKKBNSPSA-N	1	0	287.272	-3.216	40	0		CAABRO
C[NH2+][C@@H]1[C@@H](O)[C@@H](n2cnc3c2nc[nH]c3=S)O[C@H]1CO	ZINC000005605323	372774617	/nfs/dbraw/zinc/77/46/17/372774617.db2.gz	VNMSTMPUQQDWSE-ZMKMIJOCSA-N	1	0	297.340	-1.046	40	0		CAABRO
COC(=O)[C@H]1O[C@@H](SCC[NH3+])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005648679	372775186	/nfs/dbraw/zinc/77/51/86/372775186.db2.gz	RFHOUCJSGFDVLE-MHYOJZRLSA-N	1	0	267.303	-2.341	40	0	in-vitro	CAABRO
O=C(C[NH2+]C[C@H]1CCOC1)N[C@@H]1CCS(=O)(=O)C1	ZINC000002458626	372776719	/nfs/dbraw/zinc/77/67/19/372776719.db2.gz	OKCJISXUYAOVGU-NXEZZACHSA-N	1	0	276.358	-1.084	40	0		CAABRO
[NH3+][C@H]1[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005886531	372777527	/nfs/dbraw/zinc/77/75/27/372777527.db2.gz	FFQIVMIMSJNARO-SDBNBOCMSA-N	1	0	291.235	-3.386	40	0		CAABRO
NNc1[nH+]cnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008649619	372779385	/nfs/dbraw/zinc/77/93/85/372779385.db2.gz	AURFZFSFOHBPNJ-PRKAOEEVSA-N	1	0	281.272	-1.672	40	0		CAABRO
NNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000077944373	372820943	/nfs/dbraw/zinc/82/09/43/372820943.db2.gz	DGKZTAGCCXJUAT-XJCFNFQFSA-N	1	0	282.260	-2.277	40	0		CAABRO
C[NH+]1CCN(CCNNCC[N@@H+]2CCC[C@H](O)C2)CC1	ZINC000019167082	372797223	/nfs/dbraw/zinc/79/72/23/372797223.db2.gz	PDDPLMPZTTURRY-AWEZNQCLSA-N	1	0	285.436	-1.215	40	0		CAABRO
Cn1c2ncn(CC3NCC[NH2+]3)c2c(=O)n(C)c1=O	ZINC000019324464	372798569	/nfs/dbraw/zinc/79/85/69/372798569.db2.gz	VVLNHDZAYKAHNE-UHFFFAOYSA-N	1	0	264.289	-2.047	40	0		CAABRO
Cn1c2ncn(CCN3CC[NH2+]CC3)c2c(=O)n(C)c1=O	ZINC000022922253	372800971	/nfs/dbraw/zinc/80/09/71/372800971.db2.gz	PGAYGMHXDKWICX-UHFFFAOYSA-N	1	0	292.343	-1.661	40	0		CAABRO
COCCS(=O)(=O)N1CCN(CC[NH3+])CC1	ZINC000042807106	372826463	/nfs/dbraw/zinc/82/64/63/372826463.db2.gz	FJYIHFIHMYGPQU-UHFFFAOYSA-N	1	0	251.352	-1.461	40	0		CAABRO
CNC(=O)C[C@]1(OC)COCCN(C(=O)C[NH+](C)C)C1	ZINC000585276994	372894850	/nfs/dbraw/zinc/89/48/50/372894850.db2.gz	FGNJUIKECOSCTL-CYBMUJFWSA-N	1	0	287.360	-1.072	40	0		CAABRO
CC(C)CC[NH2+]C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000585294324	372898004	/nfs/dbraw/zinc/89/80/04/372898004.db2.gz	XXHOYOYRTZMNQL-VSSNEEPJSA-N	1	0	263.334	-1.536	40	0		CAABRO
CCOC(=O)NCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000217364665	372922274	/nfs/dbraw/zinc/92/22/74/372922274.db2.gz	IZHBPYWCYZJECT-HTQZYQBOSA-N	1	0	266.319	-1.520	40	0		CAABRO
CC(=O)N1CCN(C[C@@H]2OC[C@H]([NH+](C)C)[C@H]2O)CC1	ZINC000514289088	372927889	/nfs/dbraw/zinc/92/78/89/372927889.db2.gz	NSBDEJMZEHFHNK-RWMBFGLXSA-N	1	0	271.361	-1.160	40	0	biogenic,in-vitro	CAABRO
C[NH+](C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004775233	373011927	/nfs/dbraw/zinc/01/19/27/373011927.db2.gz	XMSCDECDRDOLBN-MBXMOIHESA-N	1	0	251.279	-2.636	40	0		CAABRO
CCC(=O)NCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000217352688	373006978	/nfs/dbraw/zinc/00/69/78/373006978.db2.gz	XYCMMKIFOHYXKA-SFYZADRCSA-N	1	0	250.320	-1.740	40	0		CAABRO
[NH3+][C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1OCc1ccccc1	ZINC000005736915	373012755	/nfs/dbraw/zinc/01/27/55/373012755.db2.gz	ZLTAXQWRKKWROR-KIJLLGNVSA-N	1	0	269.297	-1.031	40	0		CAABRO
C[NH+](C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000004775228	373013223	/nfs/dbraw/zinc/01/32/23/373013223.db2.gz	XMSCDECDRDOLBN-VAPHQMJDSA-N	1	0	251.279	-2.636	40	0		CAABRO
CC1(C)O[C@H]2O[C@H](C[NH+](CCO)CCO)[C@H](O)[C@H]2O1	ZINC000022115785	373051678	/nfs/dbraw/zinc/05/16/78/373051678.db2.gz	NLRSBKVKLXHVKF-LMLFDSFASA-N	1	0	277.317	-1.490	40	0		CAABRO
C[NH+](C)[C@@H]1CN(S(=O)(=O)N2CCOCC2)C[C@H]1O	ZINC000205682504	373134437	/nfs/dbraw/zinc/13/44/37/373134437.db2.gz	VZOMKKRLAFKDBF-NXEZZACHSA-N	1	0	279.362	-1.830	40	0		CAABRO
O=C(CN1CC[NH2+]CC1)NCCN1CCOCC1	ZINC000023292098	373231291	/nfs/dbraw/zinc/23/12/91/373231291.db2.gz	JDQREPAUYRHCSR-UHFFFAOYSA-N	1	0	256.350	-1.660	40	0		CAABRO
CNc1ncnc2c1ncn2[C@@H]1C[C@H]([NH3+])[C@H](O)[C@@H]1O	ZINC000257240650	373308477	/nfs/dbraw/zinc/30/84/77/373308477.db2.gz	HUNHJRNLLROPJD-JWIUVKOKSA-N	1	0	264.289	-1.138	40	0		CAABRO
CCN(CC)S(=O)(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1	ZINC000257282194	373308635	/nfs/dbraw/zinc/30/86/35/373308635.db2.gz	OSUDORJCYBVLNT-JTQLQIEISA-N	1	0	292.405	-1.078	40	0		CAABRO
CS(=O)(=O)NCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1	ZINC000257309900	373308886	/nfs/dbraw/zinc/30/88/86/373308886.db2.gz	UCWBEEQDPKQUAH-NXEZZACHSA-N	1	0	291.373	-1.797	40	0		CAABRO
[NH3+]CC(=O)NC[C@@]1(O)CCCN(c2cnccn2)C1	ZINC000257235105	373309309	/nfs/dbraw/zinc/30/93/09/373309309.db2.gz	GWLHAJWYUIQNAX-LBPRGKRZSA-N	1	0	265.317	-1.117	40	0		CAABRO
[NH3+][C@H](CCCC[NH2+]C[C@H](O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000014418072	373819323	/nfs/dbraw/zinc/81/93/23/373819323.db2.gz	SWTKBYSXMULFHZ-OPRDCNLKSA-N	1	0	291.348	-1.289	40	0		CAABRO
Nc1ncnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c21	ZINC000013492903	373837436	/nfs/dbraw/zinc/83/74/36/373837436.db2.gz	AMFDITJFBUXZQN-KUBHLMPHSA-N	1	0	265.273	-1.733	40	0	investigational	CAABRO
C[NH+]1CCC(N2C[C@@H]3[C@H](C2)OCC(=O)N3CC(N)=O)CC1	ZINC000067897691	374167831	/nfs/dbraw/zinc/16/78/31/374167831.db2.gz	CJFQFHGYJZERNY-NEPJUHHUSA-N	1	0	296.371	-1.523	40	0	biogenic,in-vitro	CAABRO
CNC(=O)[C@H]1CN(C(=O)CO)CC[N@@H+](C2CCOCC2)C1	ZINC000257213181	190013125	/nfs/dbraw/zinc/01/31/25/190013125.db2.gz	CGMAUWZRFVLHRW-LLVKDONJSA-N	1	0	299.371	-1.336	40	0		CAABRO
NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)Cn1cccnc1=O	ZINC000257231050	190016283	/nfs/dbraw/zinc/01/62/83/190016283.db2.gz	GEZKVMWLNMSVRH-ZJUUUORDSA-N	1	0	293.327	-1.563	40	0		CAABRO
O=C(NC[C@]1(O)CC[NH2+]C[C@H]1O)c1cnccn1	ZINC000257223887	190014497	/nfs/dbraw/zinc/01/44/97/190014497.db2.gz	DZJDBXNYXDSJJQ-MWLCHTKSSA-N	1	0	252.274	-1.708	40	0		CAABRO
C[NH2+]CC(=O)N1CC[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)CC1	ZINC000257220744	190014891	/nfs/dbraw/zinc/01/48/91/190014891.db2.gz	DLYUUVMBTTVVHR-UWVGGRQHSA-N	1	0	296.327	-1.307	40	0		CAABRO
C[NH+](C)C[C@]1(O)CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1	ZINC000257222611	190014912	/nfs/dbraw/zinc/01/49/12/190014912.db2.gz	DTZRDOMEOITUPV-ZYHUDNBSSA-N	1	0	290.385	-1.054	40	0		CAABRO
C[C@@]1(C(=O)NCc2noc(C(N)=O)n2)C[NH2+]CCO1	ZINC000257225217	190015206	/nfs/dbraw/zinc/01/52/06/190015206.db2.gz	FFIJFBRTXJPGID-JTQLQIEISA-N	1	0	269.261	-1.837	40	0		CAABRO
Cc1cn([C@@H]2CN(C(=O)CC[NH3+])C[C@H]2O)c(=O)[nH]c1=O	ZINC000257238584	190017627	/nfs/dbraw/zinc/01/76/27/190017627.db2.gz	HLRNDJGCWKEPHT-RKDXNWHRSA-N	1	0	282.300	-1.650	40	0		CAABRO
CNc1ncnc2c1ncn2[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H]1O	ZINC000257240648	190018228	/nfs/dbraw/zinc/01/82/28/190018228.db2.gz	HUNHJRNLLROPJD-BUVSBJAHSA-N	1	0	264.289	-1.138	40	0		CAABRO
O=C(NC[C@@]1(O)COCC[N@@H+](CCO)C1)c1cnccn1	ZINC000257241736	190018230	/nfs/dbraw/zinc/01/82/30/190018230.db2.gz	HZKGKHJTDGYDGN-ZDUSSCGKSA-N	1	0	296.327	-1.738	40	0		CAABRO
O=C(NC[C@]1(O)COCC[N@@H+](CCO)C1)c1cnccn1	ZINC000257241735	190018834	/nfs/dbraw/zinc/01/88/34/190018834.db2.gz	HZKGKHJTDGYDGN-CYBMUJFWSA-N	1	0	296.327	-1.738	40	0		CAABRO
CCN(CC)S(=O)(=O)N1CC[N@H+](C)C[C@@H](C(N)=O)C1	ZINC000257282195	190026210	/nfs/dbraw/zinc/02/62/10/190026210.db2.gz	OSUDORJCYBVLNT-SNVBAGLBSA-N	1	0	292.405	-1.078	40	0		CAABRO
COCC(=O)NC[C@]1(O)COCC[N@H+](CCC(N)=O)C1	ZINC000257281068	190026223	/nfs/dbraw/zinc/02/62/23/190026223.db2.gz	ONLYWRRZWGNYNS-GFCCVEGCSA-N	1	0	289.332	-2.312	40	0		CAABRO
COCC(=O)NC[C@@]1(O)COCC[N@H+](CCC(N)=O)C1	ZINC000257281069	190026429	/nfs/dbraw/zinc/02/64/29/190026429.db2.gz	ONLYWRRZWGNYNS-LBPRGKRZSA-N	1	0	289.332	-2.312	40	0		CAABRO
C[NH2+]CC(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	ZINC000257288571	190027120	/nfs/dbraw/zinc/02/71/20/190027120.db2.gz	PUSWFAHGGDYERX-LBPRGKRZSA-N	1	0	265.317	-1.247	40	0		CAABRO
Nc1ncnc2c1ncn2[C@@H]1[C@@H](C[NH3+])C[C@@H](O)[C@H]1O	ZINC000257275012	190024516	/nfs/dbraw/zinc/02/45/16/190024516.db2.gz	NNPFKPYWLBRSLD-SQEXRHODSA-N	1	0	264.289	-1.350	40	0		CAABRO
C[NH+](C)C[C@@]1(O)CCN(C(=O)Cn2cc(CO)nn2)C1	ZINC000257306298	190030826	/nfs/dbraw/zinc/03/08/26/190030826.db2.gz	STSNBEIOSLLHTJ-LBPRGKRZSA-N	1	0	283.332	-1.705	40	0		CAABRO
CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)N1CCCC1	ZINC000257315829	190033085	/nfs/dbraw/zinc/03/30/85/190033085.db2.gz	VCXVMGZORZXSLN-ZJUUUORDSA-N	1	0	290.389	-1.407	40	0		CAABRO
CNc1ncnc2ncn([C@H]3C[C@@H]([NH3+])[C@@H](O)[C@H]3O)c21	ZINC000257321458	190033175	/nfs/dbraw/zinc/03/31/75/190033175.db2.gz	WBTNMOPUQDEDKQ-BUVSBJAHSA-N	1	0	264.289	-1.138	40	0		CAABRO
C[N@@H+]1CCN(C(=O)CN2C(=O)CNC2=O)C[C@@H](C(N)=O)C1	ZINC000257333224	190035888	/nfs/dbraw/zinc/03/58/88/190035888.db2.gz	YARUCOJRBQGPTK-QMMMGPOBSA-N	1	0	297.315	-2.586	40	0		CAABRO
C[NH+](C)C[C@]1(O)CCN(S(=O)(=O)N2CCOCC2)C1	ZINC000257334427	190036029	/nfs/dbraw/zinc/03/60/29/190036029.db2.gz	YFVCPAMDNYAQPK-LLVKDONJSA-N	1	0	293.389	-1.438	40	0		CAABRO
Cc1cn([C@@H]2CN(C(=O)CCC[NH3+])C[C@H]2O)c(=O)[nH]c1=O	ZINC000257340474	190036957	/nfs/dbraw/zinc/03/69/57/190036957.db2.gz	ZGHPPBZLONYABH-NXEZZACHSA-N	1	0	296.327	-1.260	40	0		CAABRO
Cn1c2c(ncn2[C@@H]2CCC[C@@H]([NH3+])[C@H]2O)c(=O)n(C)c1=O	ZINC000257343226	190037945	/nfs/dbraw/zinc/03/79/45/190037945.db2.gz	ZRZNAUHHNSARCL-NQMVMOMDSA-N	1	0	293.327	-1.153	40	0		CAABRO
COCC(=O)NC[C@]1(O)COCCN(C(=O)CC[NH3+])C1	ZINC000257305772	292180704	/nfs/dbraw/zinc/18/07/04/292180704.db2.gz	SRLXXNRIDDXXLL-GFCCVEGCSA-N	1	0	289.332	-2.312	40	0		CAABRO
COCC(=O)N[C@@H]1C[N@H+](CC2(O)CCOCC2)C[C@H]1O	ZINC000257212854	292181716	/nfs/dbraw/zinc/18/17/16/292181716.db2.gz	CFFMTXULBQMKKW-GHMZBOCLSA-N	1	0	288.344	-1.664	40	0		CAABRO
Nc1ncnc2c1ncn2[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1[NH3+]	ZINC000004822888	409320099	/nfs/dbraw/zinc/32/00/99/409320099.db2.gz	CUTRTWYHQBIEJI-JYWDVDNRSA-N	1	0	296.287	-2.653	40	0		CAABRO
C[C@@H](O)CN(CCO)CC[NH+](C[C@@H](C)O)C[C@@H](C)O	ZINC000019364232	409323992	/nfs/dbraw/zinc/32/39/92/409323992.db2.gz	VUTCGUXQNADIRX-JHJVBQTASA-N	1	0	278.393	-1.275	40	0		CAABRO
C[C@@H]1O[C@H](O)[C@@H](NC(=O)CCCCC[NH3+])[C@H](O)[C@@H]1O	ZINC000095889660	409341554	/nfs/dbraw/zinc/34/15/54/409341554.db2.gz	RCKZVLYLBBHWCN-KDQWQRHNSA-N	1	0	276.333	-1.551	40	0		CAABRO
C[N@@H+]1CCN(C(=O)Cn2cccn2)C[C@H](C(N)=O)C1	ZINC000257213453	409413048	/nfs/dbraw/zinc/41/30/48/409413048.db2.gz	CHQWZPOTVLFLHW-SNVBAGLBSA-N	1	0	265.317	-1.241	40	0		CAABRO
Nc1nonc1C(=O)NCC[NH2+]Cc1cnc(N)nc1	ZINC000062717413	409531752	/nfs/dbraw/zinc/53/17/52/409531752.db2.gz	PMNOYRUGVJYHHH-UHFFFAOYSA-N	1	0	278.276	-1.456	40	0		CAABRO
Cn1c[n+]([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000028523740	409545117	/nfs/dbraw/zinc/54/51/17/409545117.db2.gz	OGHAROSJZRTIOK-GAWUUDPSSA-O	1	0	298.279	-3.257	40	0		CAABRO
O=C(C[NH2+]C[C@H]1CCOC1)N[C@H]1CCS(=O)(=O)C1	ZINC000003866501	169917600	/nfs/dbraw/zinc/91/76/00/169917600.db2.gz	OKCJISXUYAOVGU-ZJUUUORDSA-N	1	0	276.358	-1.084	40	0		CAABRO
Cn1c2ncn(C[C@@H](O)C[NH3+])c2c(=O)n(C)c1=O	ZINC000004576337	169985462	/nfs/dbraw/zinc/98/54/62/169985462.db2.gz	BIQUBQCENNNOQS-LURJTMIESA-N	1	0	253.262	-2.247	40	0		CAABRO
Cn1c2ncn(C[C@H](O)C[NH3+])c2c(=O)n(C)c1=O	ZINC000004576336	169985614	/nfs/dbraw/zinc/98/56/14/169985614.db2.gz	BIQUBQCENNNOQS-ZCFIWIBFSA-N	1	0	253.262	-2.247	40	0		CAABRO
Cn1c[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21	ZINC000004714975	170004041	/nfs/dbraw/zinc/00/40/41/170004041.db2.gz	SYPRQIWERSQQNL-WDHZHIADSA-O	1	0	299.263	-3.546	40	0	in-vitro	CAABRO
Cn1c[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21	ZINC000004714976	170004188	/nfs/dbraw/zinc/00/41/88/170004188.db2.gz	SYPRQIWERSQQNL-HGOUYRHRSA-O	1	0	299.263	-3.546	40	0	in-vitro	CAABRO
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H]1O	ZINC000004773848	170014796	/nfs/dbraw/zinc/01/47/96/170014796.db2.gz	GVSGUDGNTHCZHI-WDHZHIADSA-N	1	0	266.261	-2.014	40	0	in-vitro,metabolite	CAABRO
C[NH2+][C@@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@@H]1CO	ZINC000004830896	170025316	/nfs/dbraw/zinc/02/53/16/170025316.db2.gz	ZARAVIBCBGMNJG-AGNDVQSCSA-N	1	0	280.288	-1.753	40	0		CAABRO
C[NH2+][C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N)O[C@@H]1CO	ZINC000004830895	170025442	/nfs/dbraw/zinc/02/54/42/170025442.db2.gz	ZARAVIBCBGMNJG-MOQCAGKGSA-N	1	0	280.288	-1.753	40	0		CAABRO
C[NH2+][C@H]1[C@@H](O)[C@@H](n2cnc3c2nc[nH]c3=O)O[C@@H]1CO	ZINC000004963543	170046165	/nfs/dbraw/zinc/04/61/65/170046165.db2.gz	HFQKBHYQKIHLKT-MOQCAGKGSA-N	1	0	281.272	-2.042	40	0		CAABRO
Nc1ncnc2c1c(C[NH3+])cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005010884	170055010	/nfs/dbraw/zinc/05/50/10/170055010.db2.gz	AFMKIRMZLLCSAV-CIPNSKCISA-N	1	0	295.299	-1.916	40	0		CAABRO
Nc1ncnc2c1c(C[NH3+])cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005010885	170055280	/nfs/dbraw/zinc/05/52/80/170055280.db2.gz	AFMKIRMZLLCSAV-UKHPNBTGSA-N	1	0	295.299	-1.916	40	0		CAABRO
[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C1SCCS1	ZINC000005086088	170065341	/nfs/dbraw/zinc/06/53/41/170065341.db2.gz	PCIPSJRQDOUXBN-DBRKOABJSA-N	1	0	255.361	-1.805	40	0		CAABRO
Nc1ncnc2ncn(C[C@@H](O)C[NH+](CCO)CCO)c21	ZINC000005479202	170103393	/nfs/dbraw/zinc/10/33/93/170103393.db2.gz	HFYCYCHDAXGQEH-VIFPVBQESA-N	1	0	296.331	-1.944	40	0		CAABRO
C[N@H+](CCO)C[C@@H](O)Cn1cnc2c1ncnc2N	ZINC000005549707	170112132	/nfs/dbraw/zinc/11/21/32/170112132.db2.gz	MQMKRCUXCWETKH-MRVPVSSYSA-N	1	0	266.305	-1.307	40	0		CAABRO
Nc1ncnc2c1ncn2C[C@H](O)C[NH+](CCO)CCO	ZINC000005594654	170117590	/nfs/dbraw/zinc/11/75/90/170117590.db2.gz	JYQIDAFPZZVSRL-SECBINFHSA-N	1	0	296.331	-1.944	40	0		CAABRO
Nc1ncnc2ncn(C[C@H](O)C[NH+](CCO)CCO)c21	ZINC000005594780	170117734	/nfs/dbraw/zinc/11/77/34/170117734.db2.gz	HFYCYCHDAXGQEH-SECBINFHSA-N	1	0	296.331	-1.944	40	0		CAABRO
C[NH2+][C@H]1[C@@H](O)[C@@H](n2cnc3c2nc[nH]c3=S)O[C@H]1CO	ZINC000005605319	170119014	/nfs/dbraw/zinc/11/90/14/170119014.db2.gz	VNMSTMPUQQDWSE-NAEKMDOESA-N	1	0	297.340	-1.046	40	0		CAABRO
NC(=[NH2+])NCCC[C@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000005612923	170119872	/nfs/dbraw/zinc/11/98/72/170119872.db2.gz	COFDJMWKOKOPRO-SFYZADRCSA-N	1	0	292.361	-1.520	40	0		CAABRO
C[NH2+][C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	ZINC000005833731	170145534	/nfs/dbraw/zinc/14/55/34/170145534.db2.gz	LDZKBUFNIZADPS-VGMNWLOBSA-N	1	0	255.274	-1.287	40	0		CAABRO
[NH3+][C@@H]1[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005886538	170150371	/nfs/dbraw/zinc/15/03/71/170150371.db2.gz	FFQIVMIMSJNARO-KPRJIFDWSA-N	1	0	291.235	-3.386	40	0		CAABRO
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH3+])[C@@H]1O	ZINC000006437300	170201594	/nfs/dbraw/zinc/20/15/94/170201594.db2.gz	RYSMHWILUNYBFW-PNFUHCLESA-N	1	0	294.315	-1.530	40	0		CAABRO
[NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-]	ZINC000008651739	170343743	/nfs/dbraw/zinc/34/37/43/170343743.db2.gz	CZVQSYNVUHAILZ-VHSXEESVSA-N	1	0	283.332	-1.022	40	0	endogenous,in-man	CAABRO
Cn1c[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000012371989	170480799	/nfs/dbraw/zinc/48/07/99/170480799.db2.gz	OGHAROSJZRTIOK-PERBPWGJSA-O	1	0	298.279	-3.257	40	0		CAABRO
CCOC[C@H](O)CNCC[NH2+]C[C@@H](O)COCC	ZINC000022584246	171392334	/nfs/dbraw/zinc/39/23/34/171392334.db2.gz	XLBFUPPGAMEJMM-VXGBXAGGSA-N	1	0	264.366	-1.040	40	0		CAABRO
[NH3+]CCNCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	ZINC000040166378	174198166	/nfs/dbraw/zinc/19/81/66/174198166.db2.gz	SLLCTRPLQAQEGL-QMMMGPOBSA-N	1	0	285.391	-2.359	40	0		CAABRO
O=S1(=O)CC[C@@H](NCC[NH2+][C@H]2CCS(=O)(=O)C2)C1	ZINC000040166226	174198260	/nfs/dbraw/zinc/19/82/60/174198260.db2.gz	AVSBXOFXTKSIOY-AOOOYVTPSA-N	1	0	296.414	-1.460	40	0		CAABRO
O=S1(=O)CC[C@@H](OCC[NH2+][C@H]2CCS(=O)(=O)C2)C1	ZINC000040177504	174202307	/nfs/dbraw/zinc/20/23/07/174202307.db2.gz	CQXSSBSHSKLFAC-VHSXEESVSA-N	1	0	297.398	-1.033	40	0		CAABRO
Cn1c2c(c(=O)n(C)c1=O)NC(N1CC[NH2+]CC1)N2	ZINC000017043856	277020987	/nfs/dbraw/zinc/02/09/87/277020987.db2.gz	SMEIQGHUCPOYCH-JGVFFNPUSA-N	1	0	266.305	-1.931	40	0		CAABRO
C[NH2+]CCc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cn1	ZINC000004963206	277273111	/nfs/dbraw/zinc/27/31/11/277273111.db2.gz	OEKQERNSGNPOQB-MTVMDMGHSA-N	1	0	287.316	-2.383	40	0		CAABRO
C[NH2+][C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	ZINC000005833727	277301396	/nfs/dbraw/zinc/30/13/96/277301396.db2.gz	LDZKBUFNIZADPS-XHNCKOQMSA-N	1	0	255.274	-1.287	40	0		CAABRO
CS(=O)(=O)N[C@@H]1C[N@H+](CC2(O)CCOCC2)C[C@H]1O	ZINC000257248226	278114477	/nfs/dbraw/zinc/11/44/77/278114477.db2.gz	JCSPTUGSHSSLBD-NXEZZACHSA-N	1	0	294.373	-1.878	40	0		CAABRO
Cn1c[n+]([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000012371991	278574618	/nfs/dbraw/zinc/57/46/18/278574618.db2.gz	OGHAROSJZRTIOK-SXVXDFOESA-O	1	0	298.279	-2.845	40	0		CAABRO
CN(C)S(=O)(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1	ZINC000257288908	289256210	/nfs/dbraw/zinc/25/62/10/289256210.db2.gz	PWEAZQGOPYTJEQ-QMMMGPOBSA-N	1	0	264.351	-1.858	40	0		CAABRO
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2[NH3+])c(=O)[nH]c1=O	ZINC000004962984	292844403	/nfs/dbraw/zinc/84/44/03/292844403.db2.gz	CABJGXNRAVHXCN-PLAGJLMLSA-N	1	0	287.272	-3.216	40	0		CAABRO
NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH3+])[C@@H]2O)CC1	ZINC000020463910	295036327	/nfs/dbraw/zinc/03/63/27/295036327.db2.gz	RNZCSDIMLVSXJD-APWOSFEXSA-N	1	0	271.317	-2.004	40	0	biogenic,in-vitro	CAABRO
Nc1nc2c(c(N)n1)C[C@]1(COCCN(C(=O)C[NH3+])C1)O2	ZINC000257291810	295217066	/nfs/dbraw/zinc/21/70/66/295217066.db2.gz	QIRSSANJIKLKKX-LBPRGKRZSA-N	1	0	294.315	-1.868	40	0		CAABRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000002572103	303219913	/nfs/dbraw/zinc/21/99/13/303219913.db2.gz	IJYZHIOOBGIINM-WDSKDSINSA-N	1	0	261.282	-2.861	40	0	endogenous,in-man	CAABRO
NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)C[NH3+])C(=O)[O-]	ZINC000001576188	303219790	/nfs/dbraw/zinc/21/97/90/303219790.db2.gz	HQRHFUYMGCHHJS-LURJTMIESA-N	1	0	288.308	-3.106	40	0		CAABRO
NC(=[NH2+])NCCC[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000005612972	303219801	/nfs/dbraw/zinc/21/98/01/303219801.db2.gz	COFDJMWKOKOPRO-YUMQZZPRSA-N	1	0	292.361	-1.520	40	0		CAABRO
O=CN(CCO)CC[NH2+][C@@H]1CCS(=O)(=O)C1	ZINC000217394294	545505707	/nfs/dbraw/zinc/50/57/07/545505707.db2.gz	HELFIKSXWLEJON-SECBINFHSA-N	1	0	250.320	-1.786	40	0		CAABRO
CCCC(=O)O[C@@H]1C[N@@H+]2CC[C@@H](O)[C@H]2[C@H](O)[C@H]1O	ZINC000000004290	567903674	/nfs/dbraw/zinc/90/36/74/567903674.db2.gz	HTJGLYIJVSDQAE-PPJKGSGRSA-N	1	0	259.302	-1.131	40	0		CAABRO