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(NC[C@@H]1CNCc2nccn2C1)c1ccnnc1	ZINC000096059201	185079534	/nfs/dbraw/zinc/07/95/34/185079534.db2.gz	KFKQPXBPDSXRQK-JTQLQIEISA-N	0	1	272.312	-0.178	40	0		CBABMN
CCS(=O)(=O)N1C[C@H]2CN(C(=O)CN(C)C)C[C@@H]2C1	ZINC000096080800	185090914	/nfs/dbraw/zinc/09/09/14/185090914.db2.gz	GKTHWSNPWFEDFR-GHMZBOCLSA-N	0	1	289.401	-0.712	40	0		CBABMN
Cc1noc([C@]23COC[C@H]2CN(C(=O)CN(C)C)C3)n1	ZINC000096110051	185099817	/nfs/dbraw/zinc/09/98/17/185099817.db2.gz	ZQDPEZDMOPECLH-ZWNOBZJWSA-N	0	1	280.328	-0.334	40	0		CBABMN
COc1cc(OC)c(-n2[nH]c(=O)n(C)c2=O)c(OC)c1	ZINC000001652844	351305082	/nfs/dbraw/zinc/30/50/82/351305082.db2.gz	SVQRMOWLHPAGRY-UHFFFAOYSA-N	0	1	281.268	-0.110	40	0		CBABMN
CC(=O)c1ccc(OC[C@H](O)CN(CCO)CCO)cc1	ZINC000002684789	351310575	/nfs/dbraw/zinc/31/05/75/351310575.db2.gz	NFGXLANQDINFQD-CQSZACIVSA-N	0	1	297.351	-0.085	40	0		CBABMN
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1	ZINC000218074364	352235045	/nfs/dbraw/zinc/23/50/45/352235045.db2.gz	KSEYSJHBMBXCDU-GRYCIOLGSA-N	0	1	271.338	-0.105	40	0		CBABMN
CCC(=O)Nc1nnc(S(=O)(=O)NC)s1	ZINC000225359647	352247337	/nfs/dbraw/zinc/24/73/37/352247337.db2.gz	AHVBLSCGIGLWHD-UHFFFAOYSA-N	0	1	250.305	-0.205	40	0		CBABMN
CC(=O)N1CCN(Cc2c[nH]c(=O)[nH]c2=O)C[C@H](CO)C1	ZINC000257220981	352385141	/nfs/dbraw/zinc/38/51/41/352385141.db2.gz	DNBAGWYVBGAMJL-JTQLQIEISA-N	0	1	296.327	-0.840	40	0		CBABMN
C[N@H+]1CCCN(Cc2c(=O)[nH]c(=O)[nH]c2C(=O)[O-])CC1	ZINC000409427507	353927453	/nfs/dbraw/zinc/92/74/53/353927453.db2.gz	VXEWNHWFCSXKBM-UHFFFAOYSA-N	0	1	282.300	-0.277	40	0		CBABMN
CN1CCC[N@H+](Cc2c(=O)[nH]c(=O)[nH]c2C(=O)[O-])CC1	ZINC000409427507	353927457	/nfs/dbraw/zinc/92/74/57/353927457.db2.gz	VXEWNHWFCSXKBM-UHFFFAOYSA-N	0	1	282.300	-0.277	40	0		CBABMN
CN1CCC[N@@H+](Cc2c(=O)[nH]c(=O)[nH]c2C(=O)[O-])CC1	ZINC000409427507	353927460	/nfs/dbraw/zinc/92/74/60/353927460.db2.gz	VXEWNHWFCSXKBM-UHFFFAOYSA-N	0	1	282.300	-0.277	40	0		CBABMN
C[C@]1(C(N)=O)CN(CC2(O)CCOCC2)CCO1	ZINC000585263148	355046947	/nfs/dbraw/zinc/04/69/47/355046947.db2.gz	OSVWLTNDZKREAR-LLVKDONJSA-N	0	1	258.318	-0.896	40	0		CBABMN
CCCN(Cc1cnc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O	ZINC000585290984	355048302	/nfs/dbraw/zinc/04/83/02/355048302.db2.gz	JUHLHDDIHUMFFQ-UTUOFQBUSA-N	0	1	255.318	-0.258	40	0		CBABMN
O=C1Nc2nc(N3CCOCC3)nc3c2C1CC(=O)N3	ZINC000104279416	372781434	/nfs/dbraw/zinc/78/14/34/372781434.db2.gz	GUYRIDMKNMXVOB-LURJTMIESA-N	0	1	275.268	-0.309	40	0		CBABMN
CN(C)CC(=O)N(C)C[C@]1(O)CCN(c2ncccn2)C1	ZINC000257302668	190030531	/nfs/dbraw/zinc/03/05/31/190030531.db2.gz	SDUDRVNRPIPVEO-CQSZACIVSA-N	0	1	293.371	-0.562	40	0		CBABMN
Cc1cc2ncc(C(=O)[C@@H]3CNCCO3)c(N)n2n1	ZINC000257322214	190033748	/nfs/dbraw/zinc/03/37/48/190033748.db2.gz	WFAVTGMIWNPQFQ-VIFPVBQESA-N	0	1	261.285	-0.209	40	0		CBABMN
Cc1nc(C)n(CCNC(=O)[C@@]2(C)CNCCO2)n1	ZINC000257326715	190034802	/nfs/dbraw/zinc/03/48/02/190034802.db2.gz	WYHQZKPTOQIFHC-GFCCVEGCSA-N	0	1	267.333	-0.610	40	0		CBABMN
CN1CCN(C(=O)Cn2cc(Cl)cn2)C[C@H](C(N)=O)C1	ZINC000257338860	190037034	/nfs/dbraw/zinc/03/70/34/190037034.db2.gz	YZEXQNSOHLAYEM-SECBINFHSA-N	0	1	299.762	-0.588	40	0		CBABMN
CCN1CCN(CC(=O)N(CCOC)CCOC)CC1	ZINC000022585864	171393481	/nfs/dbraw/zinc/39/34/81/171393481.db2.gz	SFWATOOLJVVAFG-UHFFFAOYSA-N	0	1	287.404	-0.255	40	0		CBABMN
CN(C)C(=O)[C@H]1CN(C)CCN1Cc1nccn1C	ZINC000072368047	176382869	/nfs/dbraw/zinc/38/28/69/176382869.db2.gz	YRNJTVFUBPAAFN-LLVKDONJSA-N	0	1	265.361	-0.376	40	0		CBABMN
CC(C)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O	ZINC000028631675	544417871	/nfs/dbraw/zinc/41/78/71/544417871.db2.gz	KETVITBYSZOWFK-NWDGAFQWSA-N	0	1	279.340	-0.112	40	0		CBABMN
CCN(CC)C(=O)CN1CC[C@H](O)[C@@H](NC(C)=O)CC1	ZINC000257234307	279069663	/nfs/dbraw/zinc/06/96/63/279069663.db2.gz	GSYHTFHIOFQYSX-STQMWFEESA-N	0	1	285.388	-0.184	40	0		CBABMN
CN1C[C@H](CO)CC12CN(C(=O)C1CC(O)C1)C2	ZINC000585093936	570251089	/nfs/dbraw/zinc/25/10/89/570251089.db2.gz	QLWAHLXIGQWDCF-KPPDAEKUSA-N	0	1	254.330	-0.718	40	0		CBABMN
CN(C)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C	ZINC000000814699	351301023	/nfs/dbraw/zinc/30/10/23/351301023.db2.gz	SLMBOKARIWSUIF-UHFFFAOYSA-N	0	1	299.352	-0.029	40	0		CBABMN
CC1(C)N=C(C(N)=O)c2ncn(Cc3ccccc3)c2N1	ZINC000001855284	351307036	/nfs/dbraw/zinc/30/70/36/351307036.db2.gz	LSTKZQVEXPIAGY-UHFFFAOYSA-N	0	1	283.335	-0.516	40	0		CBABMN
COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@@H]2CC[C@H]1N2C	ZINC000033838221	351382956	/nfs/dbraw/zinc/38/29/56/351382956.db2.gz	GFZRMTCBJHINDD-SPJNRGJMSA-N	0	1	255.270	-0.390	40	0	in-vitro	CBABMN
COC(=O)Cc1c(C)nc(N2CCN(C)CC2)[nH]c1=O	ZINC000013639750	351338176	/nfs/dbraw/zinc/33/81/76/351338176.db2.gz	XRVWSBRNNNLCTD-UHFFFAOYSA-N	0	1	280.328	-0.454	40	0		CBABMN
O=C(CN1CCC[C@H]1Cn1cccn1)N1CCNC1=O	ZINC000019659246	351350606	/nfs/dbraw/zinc/35/06/06/351350606.db2.gz	AQSPEFYPRPKASX-NSHDSACASA-N	0	1	277.328	-0.101	40	0		CBABMN
CCCCn1c2c([nH]c1=NN)n(C)c(=O)n(C)c2=O	ZINC000062720492	351576009	/nfs/dbraw/zinc/57/60/09/351576009.db2.gz	INHFHYURQSITBT-UHFFFAOYSA-N	0	1	266.305	-0.481	40	0		CBABMN
Cn1cc(CN2CCC3(CC2)CNC(=O)CO3)cn1	ZINC000096201322	351772654	/nfs/dbraw/zinc/77/26/54/351772654.db2.gz	QEIONBWFQIBACK-UHFFFAOYSA-N	0	1	264.329	-0.099	40	0		CBABMN
CNC(=O)[C@@]1(C)CN(CC2(O)CCOCC2)CCO1	ZINC000585262859	355046437	/nfs/dbraw/zinc/04/64/37/355046437.db2.gz	AZDJVLHKYZJYTP-GFCCVEGCSA-N	0	1	272.345	-0.635	40	0		CBABMN
C[C@]1(C(N)=O)CN(C(=O)CN2CCCC2)CCO1	ZINC000205686498	372865377	/nfs/dbraw/zinc/86/53/77/372865377.db2.gz	IPXOLASWQWQZEE-GFCCVEGCSA-N	0	1	255.318	-0.815	40	0		CBABMN
Cc1nc([C@@H]2COCCN2C(=O)CN(C)C)cc(=O)[nH]1	ZINC000257220466	190014385	/nfs/dbraw/zinc/01/43/85/190014385.db2.gz	DKXQLVPGXBDRMI-NSHDSACASA-N	0	1	280.328	-0.048	40	0		CBABMN
CO[C@@H]1CC[C@@H](NC(=O)CN2CCN(C(C)C)CC2)[C@H]1O	ZINC000257236896	190017438	/nfs/dbraw/zinc/01/74/38/190017438.db2.gz	HEGKACOFVIVYLN-UMVBOHGHSA-N	0	1	299.415	-0.333	40	0		CBABMN
CN(C)CC(=O)N1CC[C@@H]2[C@H]1CC(=O)N2c1cnn(C)c1	ZINC000096245988	256831979	/nfs/dbraw/zinc/83/19/79/256831979.db2.gz	PDJYMPAUIGXSKZ-VXGBXAGGSA-N	0	1	291.355	-0.312	40	0		CBABMN
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)[C@@H](C)O	ZINC000004916155	170040787	/nfs/dbraw/zinc/04/07/87/170040787.db2.gz	SFVVQRJOGUKCEG-PBOSXPJTSA-N	0	1	299.367	-0.327	40	0		CBABMN
O=C([O-])[C@@H](CC(=O)Nc1cccnc1)[NH+]1CCNCC1	ZINC000022593049	171393375	/nfs/dbraw/zinc/39/33/75/171393375.db2.gz	INISGFSUBYWORD-LLVKDONJSA-N	0	1	278.312	-0.231	40	0		CBABMN
O=S(=O)(NCC[C@@H]1CNCc2ccnn21)C1CC1	ZINC000585111976	420477097	/nfs/dbraw/zinc/47/70/97/420477097.db2.gz	GDNDMWMPBQZXKI-SNVBAGLBSA-N	0	1	270.358	-0.001	40	0		CBABMN
O=C([C@@H]1CO[C@H]2C=CC=C[C@H]2O1)N1CCNCC1	ZINC000261361060	260208894	/nfs/dbraw/zinc/20/88/94/260208894.db2.gz	WHAQCVDCPWRDTG-TUAOUCFPSA-N	0	1	250.298	-0.303	40	0		CBABMN
C[NH+]1CCN(C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])CC1	ZINC000005248194	290028098	/nfs/dbraw/zinc/02/80/98/290028098.db2.gz	SLKUSNFTDNBOIZ-RCWTZXSCSA-N	0	1	266.297	-0.585	40	0		CBABMN
Cn1nnnc1NN(c1nnnn1C)C1C=CCC=C1	ZINC000001564261	351303678	/nfs/dbraw/zinc/30/36/78/351303678.db2.gz	SOPIJHDQPILZQN-UHFFFAOYSA-N	0	1	274.292	-0.548	40	0		CBABMN
CC(=O)c1ccc(OC[C@@H](O)CN(CCO)CCO)cc1	ZINC000002684791	351310585	/nfs/dbraw/zinc/31/05/85/351310585.db2.gz	NFGXLANQDINFQD-AWEZNQCLSA-N	0	1	297.351	-0.085	40	0		CBABMN
CCN1CCN(c2nc(CC(=O)OC)cc(=O)[nH]2)CC1	ZINC000014608513	351340914	/nfs/dbraw/zinc/34/09/14/351340914.db2.gz	WRVQTCSXOYAEGO-UHFFFAOYSA-N	0	1	280.328	-0.373	40	0		CBABMN
Cc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2C)n[nH]1	ZINC000019566692	351350989	/nfs/dbraw/zinc/35/09/89/351350989.db2.gz	KSWDSTCJUCDCRS-SNVBAGLBSA-N	0	1	265.317	-0.845	40	0		CBABMN
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)CN(C)C	ZINC000096245841	351774100	/nfs/dbraw/zinc/77/41/00/351774100.db2.gz	DVHKQWPMCKOUHK-GHMZBOCLSA-N	0	1	269.345	-0.604	40	0		CBABMN
O=C([O-])c1cnc(NCCC[NH+]2CCOCC2)[nH]c1=O	ZINC000137459727	351922635	/nfs/dbraw/zinc/92/26/35/351922635.db2.gz	FJGORHWTXULVSB-UHFFFAOYSA-N	0	1	282.300	-0.398	40	0		CBABMN
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO	ZINC000218135331	352235023	/nfs/dbraw/zinc/23/50/23/352235023.db2.gz	FWHPYDQFHGEZJF-UTUOFQBUSA-N	0	1	285.321	-0.385	40	0		CBABMN
COCCN1C(=O)CO[C@H]2CN(C(=O)c3cnc[nH]3)C[C@@H]21	ZINC000257210479	352385485	/nfs/dbraw/zinc/38/54/85/352385485.db2.gz	BUUSHWZXXXJOTO-QWRGUYRKSA-N	0	1	294.311	-0.892	40	0		CBABMN
Cc1cc(C)n(CC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)n1	ZINC000257330440	352386018	/nfs/dbraw/zinc/38/60/18/352386018.db2.gz	XOLLPZVDHQHCJV-GFCCVEGCSA-N	0	1	293.371	-0.625	40	0		CBABMN
O=c1[n-]c(=S)c2c(n1CC[NH2+]CCO)CCC2	ZINC000409430911	353927540	/nfs/dbraw/zinc/92/75/40/353927540.db2.gz	OARJWEHCVDXOMA-UHFFFAOYSA-N	0	1	255.343	-0.397	40	0		CBABMN
CN(C)CC(=O)N1CCC[C@@](O)(CCC(N)=O)C1	ZINC000585275227	355046772	/nfs/dbraw/zinc/04/67/72/355046772.db2.gz	ATVCUWMGQGNODB-GFCCVEGCSA-N	0	1	257.334	-0.833	40	0		CBABMN
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccn[nH]2)[C@@H]1O	ZINC000585287048	355048191	/nfs/dbraw/zinc/04/81/91/355048191.db2.gz	RKLISYLDCKALER-BBBLOLIVSA-N	0	1	255.274	-0.744	40	0		CBABMN
CN(C)CC(=O)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1	ZINC000257207836	190012031	/nfs/dbraw/zinc/01/20/31/190012031.db2.gz	BJNRDFNZHVEGCG-LLVKDONJSA-N	0	1	294.355	-0.239	40	0		CBABMN
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1ccc(OC)nc1	ZINC000257213709	190013311	/nfs/dbraw/zinc/01/33/11/190013311.db2.gz	CITQCUATMPBQML-MNOVXSKESA-N	0	1	292.339	-0.504	40	0		CBABMN
CC(=O)N1CCN(Cc2c[nH]c(=O)[nH]c2=O)C[C@@H](CO)C1	ZINC000257220982	190014771	/nfs/dbraw/zinc/01/47/71/190014771.db2.gz	DNBAGWYVBGAMJL-SNVBAGLBSA-N	0	1	296.327	-0.840	40	0		CBABMN
CC(=O)N[C@H]1CCN(CC(=O)N2CCCCC2)CC[C@@H]1O	ZINC000257224068	190015218	/nfs/dbraw/zinc/01/52/18/190015218.db2.gz	FAEOBXNRBRJPKB-KBPBESRZSA-N	0	1	297.399	-0.040	40	0		CBABMN
Cc1cc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)no1	ZINC000257254868	190020864	/nfs/dbraw/zinc/02/08/64/190020864.db2.gz	KEZZCWNVZJWXPF-SECBINFHSA-N	0	1	266.301	-0.528	40	0		CBABMN
Cc1cnc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)cn1	ZINC000257258880	190021745	/nfs/dbraw/zinc/02/17/45/190021745.db2.gz	KVWYVIKMSZBJKO-JTQLQIEISA-N	0	1	277.328	-0.726	40	0		CBABMN
COCCn1cnnc1C1CCN([C@H]2COC[C@H]2O)CC1	ZINC000257292736	190028029	/nfs/dbraw/zinc/02/80/29/190028029.db2.gz	QMTBUJBAZPFZAK-QWHCGFSZSA-N	0	1	296.371	-0.136	40	0		CBABMN
CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)C[C@@H]2N	ZINC000258830545	190038420	/nfs/dbraw/zinc/03/84/20/190038420.db2.gz	HJKXBWRMXXDERA-QMMMGPOBSA-N	0	1	276.358	-0.021	40	0		CBABMN
O=C([O-])[C@H]1CC[N@@H+](Cc2oc(CO)cc(=O)c2O)C1	ZINC000005015112	170055770	/nfs/dbraw/zinc/05/57/70/170055770.db2.gz	RFRLLLYAWDZXLD-ZETCQYMHSA-N	0	1	269.253	-0.256	40	0	in-vitro	CBABMN
O=C([O-])[C@H]1CC[N@H+](Cc2oc(CO)cc(=O)c2O)C1	ZINC000005015112	170055771	/nfs/dbraw/zinc/05/57/71/170055771.db2.gz	RFRLLLYAWDZXLD-ZETCQYMHSA-N	0	1	269.253	-0.256	40	0	in-vitro	CBABMN
Cc1ccc2nc([C@@H](O)[C@@H](O)[C@H](O)CO)[nH]c2c1	ZINC000008581240	170341715	/nfs/dbraw/zinc/34/17/15/170341715.db2.gz	QYMKMZDWSYJGFV-VWYCJHECSA-N	0	1	252.270	-0.381	40	0		CBABMN
Cc1ccc2nc([C@H](O)[C@H](O)[C@H](O)CO)[nH]c2c1	ZINC000008581237	170341766	/nfs/dbraw/zinc/34/17/66/170341766.db2.gz	QYMKMZDWSYJGFV-GMTAPVOTSA-N	0	1	252.270	-0.381	40	0		CBABMN
Cc1ccc2nc([C@H](O)[C@@H](O)[C@H](O)CO)[nH]c2c1	ZINC000008581239	170341939	/nfs/dbraw/zinc/34/19/39/170341939.db2.gz	QYMKMZDWSYJGFV-OUAUKWLOSA-N	0	1	252.270	-0.381	40	0		CBABMN
CCCCOC[C@H](O)CN1CCN(CCO)CC1	ZINC000022802836	171399460	/nfs/dbraw/zinc/39/94/60/171399460.db2.gz	FCVRACRBWIGLJQ-CYBMUJFWSA-N	0	1	260.378	-0.226	40	0		CBABMN
CC(C)CN1CC2(C1)C(=O)N(C)C(=O)[C@@H]1C[C@@H](O)CN12	ZINC000225385517	544493491	/nfs/dbraw/zinc/49/34/91/544493491.db2.gz	FNIZXIIFUGDHGP-MNOVXSKESA-N	0	1	281.356	-0.869	40	0	biogenic,in-vitro	CBABMN
O=S1(=O)C[C@@H]2NCCN(Cc3ccco3)[C@@H]2C1	ZINC000259298382	544515696	/nfs/dbraw/zinc/51/56/96/544515696.db2.gz	LIQNPGGPLLSIAM-WDEREUQCSA-N	0	1	256.327	-0.150	40	0		CBABMN
Cc1cc(NC(=O)[C@@H](C)N)n([C@@H]2CCS(=O)(=O)C2)n1	ZINC000072220459	419469357	/nfs/dbraw/zinc/46/93/57/419469357.db2.gz	CBGDPRNDOTVXLK-RKDXNWHRSA-N	0	1	286.357	-0.163	40	0		CBABMN
CCN1CC2(C1)CN(C(C)=O)C[C@@H]1C[C@@H](O)CN12	ZINC000514289493	420356700	/nfs/dbraw/zinc/35/67/00/420356700.db2.gz	MNMGMJHFLMYQFB-NWDGAFQWSA-N	0	1	253.346	-0.642	40	0	biogenic,in-vitro	CBABMN
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccncc2)C1	ZINC000257207415	277245547	/nfs/dbraw/zinc/24/55/47/277245547.db2.gz	BHQUBGWGRQRBSC-GFCCVEGCSA-N	0	1	276.340	-0.169	40	0		CBABMN
O=C1C2C(=O)NC(=O)C[C@@H]2C(=O)N1Cc1ccccc1	ZINC000104218369	280326793	/nfs/dbraw/zinc/32/67/93/280326793.db2.gz	KERLHDYJLNJDOK-ONGXEEELSA-N	0	1	272.260	-0.166	40	0		CBABMN
CN(C)Cc1cnc2n1CCN(S(C)(=O)=O)CC2	ZINC000096067875	282150914	/nfs/dbraw/zinc/15/09/14/282150914.db2.gz	MCJOQPGZHMLVOG-UHFFFAOYSA-N	0	1	272.374	-0.238	40	0		CBABMN
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)[C@@H](C)O	ZINC000002013138	351306432	/nfs/dbraw/zinc/30/64/32/351306432.db2.gz	SFVVQRJOGUKCEG-IKVITTDRSA-N	0	1	299.367	-0.327	40	0		CBABMN
Nc1nc2[nH]c(I)nc2c(=O)[nH]1	ZINC000004878369	351322857	/nfs/dbraw/zinc/32/28/57/351322857.db2.gz	SXGFECRAKVVEJT-UHFFFAOYSA-N	0	1	277.025	-0.167	40	0	in-vivo	CBABMN
CCc1ccc[n+](-c2nc3c([O-])n(C)c(=O)n(C)c-3n2)c1	ZINC000017064357	351346641	/nfs/dbraw/zinc/34/66/41/351346641.db2.gz	VINWOVQUADZQCX-UHFFFAOYSA-O	0	1	286.315	-0.201	40	0		CBABMN
CCc1ccc[n+](-c2nc3c([n-]2)n(C)c(=O)n(C)c3=O)c1	ZINC000017064357	351346648	/nfs/dbraw/zinc/34/66/48/351346648.db2.gz	VINWOVQUADZQCX-UHFFFAOYSA-O	0	1	286.315	-0.201	40	0		CBABMN
CN(C)[C@@H]1CCN(S(C)(=O)=O)[C@H]1Cc1cnn(C)c1	ZINC000096200930	351773416	/nfs/dbraw/zinc/77/34/16/351773416.db2.gz	NMUBSSYSVQUFRY-NEPJUHHUSA-N	0	1	286.401	-0.073	40	0		CBABMN
COCCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)CN(C)C	ZINC000096245842	351773896	/nfs/dbraw/zinc/77/38/96/351773896.db2.gz	DVHKQWPMCKOUHK-WDEREUQCSA-N	0	1	269.345	-0.604	40	0		CBABMN
CN(C)CC(=O)N1CC[C@H]2[C@@H]1CC(=O)N2c1cnn(C)c1	ZINC000096245991	351773906	/nfs/dbraw/zinc/77/39/06/351773906.db2.gz	PDJYMPAUIGXSKZ-RYUDHWBXSA-N	0	1	291.355	-0.312	40	0		CBABMN
CC(C)N1CCOC[C@]2(CN(S(C)(=O)=O)CCO2)C1	ZINC000096229380	351774206	/nfs/dbraw/zinc/77/42/06/351774206.db2.gz	YVFFBZWPOJKLOP-GFCCVEGCSA-N	0	1	292.401	-0.242	40	0		CBABMN
COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1	ZINC000218074444	352234813	/nfs/dbraw/zinc/23/48/13/352234813.db2.gz	KSEYSJHBMBXCDU-SDDRHHMPSA-N	0	1	271.338	-0.105	40	0		CBABMN
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1	ZINC000218074538	352235206	/nfs/dbraw/zinc/23/52/06/352235206.db2.gz	KSEYSJHBMBXCDU-IJLUTSLNSA-N	0	1	271.338	-0.105	40	0		CBABMN
CS(=O)(=O)NCCc1cncc([C@@H]2CNCCO2)n1	ZINC000257198137	190011099	/nfs/dbraw/zinc/01/10/99/190011099.db2.gz	UIZAONQQDMRFDQ-NSHDSACASA-N	0	1	286.357	-0.771	40	0		CBABMN
Cc1cccc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)n1	ZINC000257212844	190013181	/nfs/dbraw/zinc/01/31/81/190013181.db2.gz	CFENNWVKQAXXHQ-NSHDSACASA-N	0	1	276.340	-0.121	40	0		CBABMN
CCc1cc(C(=O)N2CCN(C)C[C@H](C(=O)NC)C2)on1	ZINC000257218828	190013950	/nfs/dbraw/zinc/01/39/50/190013950.db2.gz	DENSITRJWFAQSK-JTQLQIEISA-N	0	1	294.355	-0.013	40	0		CBABMN
Cc1cccnc1C(=O)N1CCN(C)C[C@H](C(N)=O)C1	ZINC000257230517	190016589	/nfs/dbraw/zinc/01/65/89/190016589.db2.gz	GCRNWBOFXVJUJF-NSHDSACASA-N	0	1	276.340	-0.121	40	0		CBABMN
O=C(CN1CC[C@@]2(CCCO2)[C@@H](O)C1)N1CCOCC1	ZINC000257221252	190014857	/nfs/dbraw/zinc/01/48/57/190014857.db2.gz	DOCWDNVQFSVVQU-JSGCOSHPSA-N	0	1	284.356	-0.539	40	0		CBABMN
CC(C)n1nccc1C(=O)N1CCN(C)C[C@@H](C(N)=O)C1	ZINC000257278710	190025296	/nfs/dbraw/zinc/02/52/96/190025296.db2.gz	ODIJUSFOQKXFPO-LLVKDONJSA-N	0	1	293.371	-0.047	40	0		CBABMN
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cccnc1	ZINC000257295013	190028756	/nfs/dbraw/zinc/02/87/56/190028756.db2.gz	QWPIKCDKOWZRBS-MNOVXSKESA-N	0	1	262.313	-0.512	40	0		CBABMN
O=c1[n-]c(N2CCSCC2)nc2c1C[NH2+]CC2	ZINC000096516461	285196279	/nfs/dbraw/zinc/19/62/79/285196279.db2.gz	SOZIYAXFHZSBHY-UHFFFAOYSA-N	0	1	252.343	-0.031	40	0		CBABMN
Nc1nccnc1C(=O)N[C@@H](CO)CN1CCCCC1	ZINC000288594738	197123218	/nfs/dbraw/zinc/12/32/18/197123218.db2.gz	SRCAHXXILYVPIM-SNVBAGLBSA-N	0	1	279.344	-0.365	40	0		CBABMN
Cc1cc(NC(=O)CN)n([C@H]2CCS(=O)(=O)C2)n1	ZINC000072220454	256706487	/nfs/dbraw/zinc/70/64/87/256706487.db2.gz	KIVPTAVQMFYXAK-QMMMGPOBSA-N	0	1	272.330	-0.552	40	0		CBABMN
CCN1CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C1	ZINC000257232769	285331702	/nfs/dbraw/zinc/33/17/02/285331702.db2.gz	GMIJXLYFFBUKQG-JTQLQIEISA-N	0	1	277.390	-0.712	40	0		CBABMN
CCS(=O)(=O)N1C[C@H]2CN(C(=O)CN(C)C)C[C@H]2C1	ZINC000096080799	286669434	/nfs/dbraw/zinc/66/94/34/286669434.db2.gz	GKTHWSNPWFEDFR-PHIMTYICSA-N	0	1	289.401	-0.712	40	0		CBABMN
Cc1cc(NC(=O)[C@H](C)N)n([C@H]2CCS(=O)(=O)C2)n1	ZINC000072220462	419470495	/nfs/dbraw/zinc/47/04/95/419470495.db2.gz	CBGDPRNDOTVXLK-IUCAKERBSA-N	0	1	286.357	-0.163	40	0		CBABMN
CCN1CCN([C@@H](CC(=O)OC)C(=O)OC)CC1	ZINC000039280779	260172026	/nfs/dbraw/zinc/17/20/26/260172026.db2.gz	QBXQQUVELWBALJ-JTQLQIEISA-N	0	1	258.318	-0.271	40	0		CBABMN
Cn1cc(CN2CCc3nnc(CO)n3CC2)cn1	ZINC000096084559	279337437	/nfs/dbraw/zinc/33/74/37/279337437.db2.gz	BSPFYLCEBJAKHH-UHFFFAOYSA-N	0	1	262.317	-0.438	40	0		CBABMN
O=C1C2C(=O)NC(=O)C[C@@H]2C(=O)N1Cc1ccccc1	ZINC000018207128	280326890	/nfs/dbraw/zinc/32/68/90/280326890.db2.gz	KERLHDYJLNJDOK-GXSJLCMTSA-N	0	1	272.260	-0.166	40	0		CBABMN
C[NH+]1CCN(C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])CC1	ZINC000005248193	290023638	/nfs/dbraw/zinc/02/36/38/290023638.db2.gz	SLKUSNFTDNBOIZ-YTWAJWBKSA-N	0	1	266.297	-0.585	40	0		CBABMN
Cc1nc([C@H]2COCCN2C(=O)CN(C)C)cc(=O)[nH]1	ZINC000257220465	293347955	/nfs/dbraw/zinc/34/79/55/293347955.db2.gz	DKXQLVPGXBDRMI-LLVKDONJSA-N	0	1	280.328	-0.048	40	0		CBABMN
CN1C[C@@H](CO)CC12CN(C(=O)C1CC(O)C1)C2	ZINC000585093937	570251149	/nfs/dbraw/zinc/25/11/49/570251149.db2.gz	QLWAHLXIGQWDCF-WHXUTIOJSA-N	0	1	254.330	-0.718	40	0		CBABMN
COC[C@H]1CN(C)C2(CN(C(=O)C3CC(O)C3)C2)C1	ZINC000585093997	570251158	/nfs/dbraw/zinc/25/11/58/570251158.db2.gz	XMCWGPOBQWQGFF-VOMCLLRMSA-N	0	1	268.357	-0.064	40	0		CBABMN
CN(C)C[C@@H]1CCn2nccc2CN1S(C)(=O)=O	ZINC000585096973	570251869	/nfs/dbraw/zinc/25/18/69/570251869.db2.gz	GGKPCTDEWUNSEE-NSHDSACASA-N	0	1	272.374	-0.021	40	0		CBABMN
O=C(C1CC1)N1CC2(C1)OC(=O)N1CCNC[C@H]12	ZINC001549162743	923563268	/nfs/dbraw/zinc/56/32/68/923563268.db2.gz	VWBQGBGFXXQOLW-VIFPVBQESA-N	0	1	251.286	-0.599	40	0		CBABMN
CCS(=O)(=O)N1C[C@@H]2CN(C(=O)CN(C)C)C[C@H]2C1	ZINC000096080801	185090479	/nfs/dbraw/zinc/09/04/79/185090479.db2.gz	GKTHWSNPWFEDFR-QWRGUYRKSA-N	0	1	289.401	-0.712	40	0		CBABMN
COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1cnc[nH]1	ZINC000096081249	185090905	/nfs/dbraw/zinc/09/09/05/185090905.db2.gz	YEIKMQGVRKNBEJ-QWRGUYRKSA-N	0	1	278.312	-0.129	40	0		CBABMN
CCCCN[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]CC(=O)[O-]	ZINC000022035714	351354685	/nfs/dbraw/zinc/35/46/85/351354685.db2.gz	WGJQZZMFAUUWBD-RKDXNWHRSA-N	0	1	264.347	-0.784	40	0		CBABMN
CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](C[C@@H]1C=NC=N1)C(=O)[O-]	ZINC000100497995	351781012	/nfs/dbraw/zinc/78/10/12/351781012.db2.gz	MILPHAOZYPOIGQ-KYXWUPHJSA-N	0	1	268.317	-0.199	40	0		CBABMN
CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000100497995	351781016	/nfs/dbraw/zinc/78/10/16/351781016.db2.gz	MILPHAOZYPOIGQ-KYXWUPHJSA-N	0	1	268.317	-0.199	40	0		CBABMN
Cn1cnc2c1[C@@H](COCCN1CCOCC1)CNC2	ZINC000306127583	352752565	/nfs/dbraw/zinc/75/25/65/352752565.db2.gz	GCVSUQVXUZDOFG-GFCCVEGCSA-N	0	1	280.372	-0.044	40	0		CBABMN
CCOC(=O)[C@H]1N=c2cnc(OC)cc2=C1CN(C)C	ZINC000329043642	202166923	/nfs/dbraw/zinc/16/69/23/202166923.db2.gz	STBNGADQJFUZSK-ZDUSSCGKSA-N	0	1	277.324	-0.633	40	0		CBABMN
CC(C)CN1C[C@@H]2[C@H](C1)OCC(=O)N2CC(N)=O	ZINC000067897689	372765882	/nfs/dbraw/zinc/76/58/82/372765882.db2.gz	ZADVCLCTBRZNDW-ZJUUUORDSA-N	0	1	255.318	-0.961	40	0	biogenic,in-vitro	CBABMN
CNC(=O)CCc1cncc([C@@H]2CNCCO2)n1	ZINC000205673564	372864852	/nfs/dbraw/zinc/86/48/52/372864852.db2.gz	ZIEWKKZJTIOHPQ-NSHDSACASA-N	0	1	250.302	-0.184	40	0		CBABMN
Cc1nn(C)cc1S(=O)(=O)N1C[C@@H](O)[C@H](N(C)C)C1	ZINC000257203396	190011881	/nfs/dbraw/zinc/01/18/81/190011881.db2.gz	APVGFDAGGSWGGL-NXEZZACHSA-N	0	1	288.373	-0.976	40	0		CBABMN
C[C@]1(C(=O)N2CCOCC2)CN(Cc2cnc[nH]2)CCO1	ZINC000257312279	190031808	/nfs/dbraw/zinc/03/18/08/190031808.db2.gz	UNEMHLHSVCCVJS-CQSZACIVSA-N	0	1	294.355	-0.141	40	0		CBABMN
CC(=O)N1CCN(Cc2cnc[nH]2)C[C@H](C(N)=O)C1	ZINC000257318702	190033803	/nfs/dbraw/zinc/03/38/03/190033803.db2.gz	VPAJBICSXJBRFK-JTQLQIEISA-N	0	1	265.317	-0.825	40	0		CBABMN
CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000004899806	170038163	/nfs/dbraw/zinc/03/81/63/170038163.db2.gz	BNQVUHQWZGTIBX-IUCAKERBSA-N	0	1	254.290	-0.495	40	0	endogenous,in-man	CBABMN
OC[C@@H]1O[C@H](n2cnc3c2[nH]cnc3=NO)C[C@@H]1O	ZINC000004946641	170043982	/nfs/dbraw/zinc/04/39/82/170043982.db2.gz	BFOWFSDEOHCFQL-ACZMJKKPSA-N	0	1	267.245	-0.732	40	0		CBABMN
CN(C)S(=O)(=O)N1CCC[C@@H]1c1cc(CO)[nH]n1	ZINC000072357173	176376012	/nfs/dbraw/zinc/37/60/12/176376012.db2.gz	FIUBWFJHVFJBKU-SNVBAGLBSA-N	0	1	274.346	-0.155	40	0		CBABMN
CN(C)C(=O)c1cnn(CC2CCN(CC(N)=O)CC2)c1	ZINC000072367803	176382282	/nfs/dbraw/zinc/38/22/82/176382282.db2.gz	ZQWBAWGLLFTSLH-UHFFFAOYSA-N	0	1	293.371	-0.218	40	0		CBABMN
COCC(=O)NC[C@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O	ZINC000077265360	177246777	/nfs/dbraw/zinc/24/67/77/177246777.db2.gz	OFUCECREWCLUIJ-BZPMIXESSA-N	0	1	295.339	-0.938	40	0	biogenic,in-vitro	CBABMN
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CO)cc1	ZINC000242547685	419591503	/nfs/dbraw/zinc/59/15/03/419591503.db2.gz	KSEYSJHBMBXCDU-WOPDTQHZSA-N	0	1	271.338	-0.105	40	0		CBABMN
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)CO	ZINC000242495138	419591536	/nfs/dbraw/zinc/59/15/36/419591536.db2.gz	FWHPYDQFHGEZJF-QJPTWQEYSA-N	0	1	285.321	-0.385	40	0		CBABMN
CC1CCN(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)CC1	ZINC000257201722	419597316	/nfs/dbraw/zinc/59/73/16/419597316.db2.gz	AITROYNHJSUZME-CQSZACIVSA-N	0	1	283.372	-0.179	40	0		CBABMN
COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@H]2CC[C@@H]1N2C	ZINC000012672111	277387210	/nfs/dbraw/zinc/38/72/10/277387210.db2.gz	GFZRMTCBJHINDD-OJOKCITNSA-N	0	1	255.270	-0.390	40	0	in-vitro	CBABMN
C[C@]1(C(=O)N2CCN(c3cnccn3)CC2)CNCCO1	ZINC000257307172	280145560	/nfs/dbraw/zinc/14/55/60/280145560.db2.gz	SXMLERLZMONHSJ-CQSZACIVSA-N	0	1	291.355	-0.496	40	0		CBABMN
NC(=O)CN1CCCC[C@@H]2[C@H]1CCCN2C(=O)CCO	ZINC000257223411	303250119	/nfs/dbraw/zinc/25/01/19/303250119.db2.gz	DXGJUJTUARDUFG-VXGBXAGGSA-N	0	1	283.372	-0.300	40	0		CBABMN
CCCNC(=O)C1=NO[C@@]2(C1)CCCN(C[C@H](O)CO)C2	ZINC000585101062	567906577	/nfs/dbraw/zinc/90/65/77/567906577.db2.gz	AODVTYIFASVBRT-SMDDNHRTSA-N	0	1	299.371	-0.523	40	0		CBABMN
CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N(CC)CC)[C@H]1O	ZINC000012483662	351333973	/nfs/dbraw/zinc/33/39/73/351333973.db2.gz	WBTCBTGRWJHLJS-PZWNZHSQSA-N	0	1	287.360	-0.500	40	0	biogenic,in-vitro	CBABMN
CC(=O)c1ccccc1OC[C@@H](O)CN(CCO)CCO	ZINC000002701391	351309908	/nfs/dbraw/zinc/30/99/08/351309908.db2.gz	UANTYFAWWZEVRP-ZDUSSCGKSA-N	0	1	297.351	-0.085	40	0		CBABMN
NC(=O)CN1[C@@H]2CC[C@H]1CC(NC(=O)C1CC1)C2	ZINC000004400109	351318885	/nfs/dbraw/zinc/31/88/85/351318885.db2.gz	MMIFSIWKVQVSSH-FGWVZKOKSA-N	0	1	251.330	-0.007	40	0		CBABMN
C/C(Cl)=C\Cn1c2c([nH]c1=NN)n(C)c(=O)[nH]c2=O	ZINC000013615064	351338099	/nfs/dbraw/zinc/33/80/99/351338099.db2.gz	VUDWQRODOXRFOK-HWKANZROSA-N	0	1	284.707	-0.149	40	0		CBABMN
O=C([C@@H]1CCc2n[nH]c(=O)cc2C1)N1CCNCC1	ZINC000217568352	352233274	/nfs/dbraw/zinc/23/32/74/352233274.db2.gz	LIGZYNOEKSOZKX-SECBINFHSA-N	0	1	262.313	-0.693	40	0		CBABMN
CN(CC(=O)[O-])c1nc(N2CCOCC2)cc[nH+]1	ZINC000217509737	352233423	/nfs/dbraw/zinc/23/34/23/352233423.db2.gz	RBZUPIZAZDXAFR-UHFFFAOYSA-N	0	1	252.274	-0.166	40	0		CBABMN
CC(C)(C)OC(=O)N1CC(O)(CC(=O)N2CCNCC2)C1	ZINC000575624127	354937663	/nfs/dbraw/zinc/93/76/63/354937663.db2.gz	JCUFXIQTILVBJL-UHFFFAOYSA-N	0	1	299.371	-0.210	40	0		CBABMN
C[C@@]1(C(N)=O)CN(CC2(O)CCOCC2)CCO1	ZINC000585263149	355046513	/nfs/dbraw/zinc/04/65/13/355046513.db2.gz	OSVWLTNDZKREAR-NSHDSACASA-N	0	1	258.318	-0.896	40	0		CBABMN
Cn1cc2c(n1)[C@@H](C(=O)N1CCOCC1)CNC2	ZINC000072352159	294326371	/nfs/dbraw/zinc/32/63/71/294326371.db2.gz	WNAIGFVFIKOKSF-JTQLQIEISA-N	0	1	250.302	-0.534	40	0		CBABMN
CCc1cc(C(=O)N2CCN(C)C[C@@H](C(=O)NC)C2)on1	ZINC000257218829	190013579	/nfs/dbraw/zinc/01/35/79/190013579.db2.gz	DENSITRJWFAQSK-SNVBAGLBSA-N	0	1	294.355	-0.013	40	0		CBABMN
CC(C)n1nccc1C(=O)N[C@H]1CN(C)C[C@H]1C(N)=O	ZINC000257230275	190016560	/nfs/dbraw/zinc/01/65/60/190016560.db2.gz	GBNLRSADRRNNJK-ZJUUUORDSA-N	0	1	279.344	-0.391	40	0		CBABMN
COCC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1O	ZINC000257224940	190015121	/nfs/dbraw/zinc/01/51/21/190015121.db2.gz	FEAZDJIIPCLVOE-CHWSQXEVSA-N	0	1	264.325	-0.006	40	0		CBABMN
CCn1nc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cc1C	ZINC000257265099	190023598	/nfs/dbraw/zinc/02/35/98/190023598.db2.gz	LXIBXFWZNUFLGS-LLVKDONJSA-N	0	1	293.371	-0.299	40	0		CBABMN
COCCn1cnnc1C1CCN([C@@H]2COC[C@H]2O)CC1	ZINC000257292734	190027993	/nfs/dbraw/zinc/02/79/93/190027993.db2.gz	QMTBUJBAZPFZAK-CHWSQXEVSA-N	0	1	296.371	-0.136	40	0		CBABMN
Cc1nc(C)n(CCNC(=O)[C@]2(C)CNCCO2)n1	ZINC000257326716	190035055	/nfs/dbraw/zinc/03/50/55/190035055.db2.gz	WYHQZKPTOQIFHC-LBPRGKRZSA-N	0	1	267.333	-0.610	40	0		CBABMN
CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000004899611	170037710	/nfs/dbraw/zinc/03/77/10/170037710.db2.gz	MWAYJIAKVUBKKP-IUCAKERBSA-N	0	1	286.357	-0.398	40	0	endogenous,in-man	CBABMN
NC(N)=C1CN(CCc2cnc[nH]2)C(=O)NC1=O	ZINC000005724340	170133244	/nfs/dbraw/zinc/13/32/44/170133244.db2.gz	XIOMHZQVNWZDNE-SSDOTTSWSA-N	0	1	250.262	-0.944	40	0		CBABMN
CC(=O)NCCNc1cc([C@H]2CNCCO2)nc(C)n1	ZINC000072386942	176392739	/nfs/dbraw/zinc/39/27/39/176392739.db2.gz	XLTLTGGBALWARQ-GFCCVEGCSA-N	0	1	279.344	-0.006	40	0		CBABMN
CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(C(C)C)C2)C1	ZINC000514288606	420357065	/nfs/dbraw/zinc/35/70/65/420357065.db2.gz	DGWCCAKMOCKSIP-QWHCGFSZSA-N	0	1	267.373	-0.254	40	0	biogenic,in-vitro	CBABMN
CNc1ncc(CN2CC[C@@H](OC)[C@H](CC(N)=O)C2)cn1	ZINC000585275889	420477135	/nfs/dbraw/zinc/47/71/35/420477135.db2.gz	GIXPODIIBQHURZ-VXGBXAGGSA-N	0	1	293.371	0.231	40	0		CBABMN
CN1C(=O)CO[C@H]2CN(C(=O)c3cnc[nH]3)C[C@@H]21	ZINC000257252797	277010143	/nfs/dbraw/zinc/01/01/43/277010143.db2.gz	JWEIHQJGPMQGPA-IUCAKERBSA-N	0	1	250.258	-0.909	40	0		CBABMN
O=C1C2C(=O)NC(=O)C[C@H]2C(=O)N1Cc1ccccc1	ZINC000104218362	280315898	/nfs/dbraw/zinc/31/58/98/280315898.db2.gz	KERLHDYJLNJDOK-KOLCDFICSA-N	0	1	272.260	-0.166	40	0		CBABMN
C[NH+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)CC1	ZINC000145040719	290028128	/nfs/dbraw/zinc/02/81/28/290028128.db2.gz	SLKUSNFTDNBOIZ-ZDCRXTMVSA-N	0	1	266.297	-0.585	40	0		CBABMN
O=C(c1ccn[nH]1)N1CCCn2nnc(CO)c2C1	ZINC000096084331	185091940	/nfs/dbraw/zinc/09/19/40/185091940.db2.gz	ZVUQKKHSZOPIBK-UHFFFAOYSA-N	0	1	262.273	-0.460	40	0		CBABMN
Cn1c(=O)c2ccc([C@@H]3CNCCO3)nc2n(C)c1=O	ZINC000072344481	282560086	/nfs/dbraw/zinc/56/00/86/282560086.db2.gz	UHJBVMRXYRSPEM-JTQLQIEISA-N	0	1	276.296	-0.707	40	0		CBABMN
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O	ZINC000000525679	351301410	/nfs/dbraw/zinc/30/14/10/351301410.db2.gz	SFVVQRJOGUKCEG-XTWPYSKKSA-N	0	1	299.367	-0.327	40	0	in-vitro	CBABMN
CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000001589379	351304613	/nfs/dbraw/zinc/30/46/13/351304613.db2.gz	XWOBNBRUDDUEEY-UWVGGRQHSA-N	0	1	268.317	-0.105	40	0	endogenous,in-man	CBABMN
COc1ccccc1-n1cnc2c1NC(C)(C)N=C2C(N)=O	ZINC000001855298	351307062	/nfs/dbraw/zinc/30/70/62/351307062.db2.gz	GYIUMXUCLISDAI-UHFFFAOYSA-N	0	1	299.334	-0.567	40	0		CBABMN
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C[C@@H]1C=NC=N1)C(=O)[O-]	ZINC000100497997	351780733	/nfs/dbraw/zinc/78/07/33/351780733.db2.gz	MILPHAOZYPOIGQ-JLIMGVALSA-N	0	1	268.317	-0.199	40	0		CBABMN
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000100497997	351780735	/nfs/dbraw/zinc/78/07/35/351780735.db2.gz	MILPHAOZYPOIGQ-JLIMGVALSA-N	0	1	268.317	-0.199	40	0		CBABMN
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)[O-]	ZINC000100497994	351780861	/nfs/dbraw/zinc/78/08/61/351780861.db2.gz	MILPHAOZYPOIGQ-JXUBOQSCSA-N	0	1	268.317	-0.199	40	0		CBABMN
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000100497994	351780864	/nfs/dbraw/zinc/78/08/64/351780864.db2.gz	MILPHAOZYPOIGQ-JXUBOQSCSA-N	0	1	268.317	-0.199	40	0		CBABMN
Cn1cc(S(=O)(=O)N2CC(c3cc(=O)n(C)[nH]3)C2)cn1	ZINC000100684875	351781491	/nfs/dbraw/zinc/78/14/91/351781491.db2.gz	BOMIVJLLAVQFRT-UHFFFAOYSA-N	0	1	297.340	-0.353	40	0		CBABMN
CN(C)S(=O)(=O)N1CC(c2cc(=O)n(C)[nH]2)C1	ZINC000100710892	351781548	/nfs/dbraw/zinc/78/15/48/351781548.db2.gz	UBPWLHXYSQKUDF-UHFFFAOYSA-N	0	1	260.319	-0.669	40	0		CBABMN
COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1	ZINC000218074617	352235290	/nfs/dbraw/zinc/23/52/90/352235290.db2.gz	KSEYSJHBMBXCDU-QJPTWQEYSA-N	0	1	271.338	-0.105	40	0		CBABMN
CO[C@@H]1COC[C@@H](N(C)C(=O)[C@]2(C)CCCN2C)[C@@H]1O	ZINC000585285335	355047267	/nfs/dbraw/zinc/04/72/67/355047267.db2.gz	BGSKNDUGAKETNZ-NMKXLXIOSA-N	0	1	286.372	-0.296	40	0		CBABMN
O=C([O-])CCC(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O	ZINC000257260883	304045343	/nfs/dbraw/zinc/04/53/43/304045343.db2.gz	LEWVLLYVQSXCEW-GIPNMCIBSA-N	0	1	286.328	-0.809	40	0		CBABMN
CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(CC(C)C)C2)C1	ZINC000514290422	373754905	/nfs/dbraw/zinc/75/49/05/373754905.db2.gz	ZAUVPNGCTLJXOV-ZIAGYGMSSA-N	0	1	281.400	-0.006	40	0	biogenic,in-vitro	CBABMN
CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(CC3CC3)C2)C1	ZINC000514290429	373755206	/nfs/dbraw/zinc/75/52/06/373755206.db2.gz	ZHINILKIUFHKMB-UONOGXRCSA-N	0	1	279.384	-0.252	40	0	biogenic,in-vitro	CBABMN
CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(CC(C)C)C2)C1	ZINC000514290421	373755475	/nfs/dbraw/zinc/75/54/75/373755475.db2.gz	ZAUVPNGCTLJXOV-UONOGXRCSA-N	0	1	281.400	-0.006	40	0	biogenic,in-vitro	CBABMN
CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(CC3CC3)C2)C1	ZINC000514290430	373755869	/nfs/dbraw/zinc/75/58/69/373755869.db2.gz	ZHINILKIUFHKMB-ZIAGYGMSSA-N	0	1	279.384	-0.252	40	0	biogenic,in-vitro	CBABMN
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccncc2)C1	ZINC000257207416	190011296	/nfs/dbraw/zinc/01/12/96/190011296.db2.gz	BHQUBGWGRQRBSC-LBPRGKRZSA-N	0	1	276.340	-0.169	40	0		CBABMN
Cc1cccnc1C(=O)N1CCN(C)C[C@@H](C(N)=O)C1	ZINC000257230516	190016530	/nfs/dbraw/zinc/01/65/30/190016530.db2.gz	GCRNWBOFXVJUJF-LLVKDONJSA-N	0	1	276.340	-0.121	40	0		CBABMN
Cn1cccc1C(=O)N1CCN(C)C[C@@H](C(N)=O)C1	ZINC000257237477	190017432	/nfs/dbraw/zinc/01/74/32/190017432.db2.gz	HGQKSXXVHJTWAC-SNVBAGLBSA-N	0	1	264.329	-0.486	40	0		CBABMN
CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)C[C@H]2N	ZINC000258830532	190038599	/nfs/dbraw/zinc/03/85/99/190038599.db2.gz	HJKXBWRMXXDERA-MRVPVSSYSA-N	0	1	276.358	-0.021	40	0		CBABMN
CCN1CCN([C@H](CC(=O)OC)C(=O)OC)CC1	ZINC000039280781	260172005	/nfs/dbraw/zinc/17/20/05/260172005.db2.gz	QBXQQUVELWBALJ-SNVBAGLBSA-N	0	1	258.318	-0.271	40	0		CBABMN
C[NH+]1CCN(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])CC1	ZINC000006126039	290048427	/nfs/dbraw/zinc/04/84/27/290048427.db2.gz	DTHXGCCOONLCLN-RHYQMDGZSA-N	0	1	279.340	-0.212	40	0		CBABMN
Cc1noc(C)c1CNC[C@]1(CO)C[C@@H](O)[C@@H](O)C1	ZINC000107430789	230393960	/nfs/dbraw/zinc/39/39/60/230393960.db2.gz	BYNMWFRLUUCUIH-ITGUQSILSA-N	0	1	270.329	-0.125	40	0	biogenic,in-vitro	CBABMN
CNC(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2N1C	ZINC000096054206	185076844	/nfs/dbraw/zinc/07/68/44/185076844.db2.gz	UXYANCQYFKWBKQ-RWMBFGLXSA-N	0	1	277.372	-0.329	40	0		CBABMN
Cc1cc(CNC(=O)C[C@H]2C(=O)NCCN2C)n[nH]1	ZINC000019566688	351350168	/nfs/dbraw/zinc/35/01/68/351350168.db2.gz	KSWDSTCJUCDCRS-JTQLQIEISA-N	0	1	265.317	-0.845	40	0		CBABMN
O=S1(=O)C[C@H]2NCCN(Cc3ccccn3)[C@@H]2C1	ZINC000253495703	352383148	/nfs/dbraw/zinc/38/31/48/352383148.db2.gz	OAUWSYFSPJCNSV-VXGBXAGGSA-N	0	1	267.354	-0.348	40	0		CBABMN
CN1C(=O)CO[C@@H]2CCN(C(=O)c3ccn[nH]3)C[C@@H]21	ZINC000257344613	352385917	/nfs/dbraw/zinc/38/59/17/352385917.db2.gz	ZXZLQRXNAWQFDC-VHSXEESVSA-N	0	1	264.285	-0.519	40	0		CBABMN
Cc1cc(C)n(CC(=O)N2CCN(C)C[C@H](C(N)=O)C2)n1	ZINC000257330441	352386065	/nfs/dbraw/zinc/38/60/65/352386065.db2.gz	XOLLPZVDHQHCJV-LBPRGKRZSA-N	0	1	293.371	-0.625	40	0		CBABMN
CN(C)CC(=O)N1CCC[C@](O)(CCC(N)=O)C1	ZINC000585275228	355046608	/nfs/dbraw/zinc/04/66/08/355046608.db2.gz	ATVCUWMGQGNODB-LBPRGKRZSA-N	0	1	257.334	-0.833	40	0		CBABMN
CNc1nc(NCCN2CCOCC2)cc(C2CC2)n1	ZINC000329049583	202167631	/nfs/dbraw/zinc/16/76/31/202167631.db2.gz	UQSQFXNNMRUQTQ-UHFFFAOYSA-N	0	1	277.372	-0.016	40	0		CBABMN
CN1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1	ZINC000247720528	283255793	/nfs/dbraw/zinc/25/57/93/283255793.db2.gz	ACSUQGINKQMUPV-LLVKDONJSA-N	0	1	250.302	-0.272	40	0		CBABMN
Cc1cc(C)c[n+](-c2nc3c([O-])n(C)c(=O)n(C)c-3n2)c1	ZINC000004748077	372753410	/nfs/dbraw/zinc/75/34/10/372753410.db2.gz	UHYWLDURXYJPLM-UHFFFAOYSA-O	0	1	286.315	-0.146	40	0		CBABMN
Cc1cc(C)c[n+](-c2nc3c([n-]2)n(C)c(=O)n(C)c3=O)c1	ZINC000004748077	372753420	/nfs/dbraw/zinc/75/34/20/372753420.db2.gz	UHYWLDURXYJPLM-UHFFFAOYSA-O	0	1	286.315	-0.146	40	0		CBABMN
CN(C)CC(=O)N1CCOC[C@@H](Cc2cc(=O)[nH]cn2)C1	ZINC000257207837	190012615	/nfs/dbraw/zinc/01/26/15/190012615.db2.gz	BJNRDFNZHVEGCG-NSHDSACASA-N	0	1	294.355	-0.239	40	0		CBABMN
CC(=O)NC[C@]1(O)CCN(Cc2ccncc2C)C[C@H]1O	ZINC000257232600	190016754	/nfs/dbraw/zinc/01/67/54/190016754.db2.gz	GLPCSPDPBYWBRR-HUUCEWRRSA-N	0	1	293.367	-0.176	40	0		CBABMN
CCc1cc(C(=O)N2CCN(C)C[C@@H](C(=O)NC)C2)no1	ZINC000257219030	190014059	/nfs/dbraw/zinc/01/40/59/190014059.db2.gz	DFINXKZVYXGYFP-SNVBAGLBSA-N	0	1	294.355	-0.013	40	0		CBABMN
Cn1cccc1C(=O)N1CCN(C)C[C@H](C(N)=O)C1	ZINC000257237476	190018090	/nfs/dbraw/zinc/01/80/90/190018090.db2.gz	HGQKSXXVHJTWAC-JTQLQIEISA-N	0	1	264.329	-0.486	40	0		CBABMN
O=C([O-])CCC(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1	ZINC000257262802	190022385	/nfs/dbraw/zinc/02/23/85/190022385.db2.gz	LMZBVMSSAOVNEU-ZDUSSCGKSA-N	0	1	286.328	-0.853	40	0		CBABMN
CC(C)n1nccc1C(=O)N1CCN(C)C[C@H](C(N)=O)C1	ZINC000257278711	190025461	/nfs/dbraw/zinc/02/54/61/190025461.db2.gz	ODIJUSFOQKXFPO-NSHDSACASA-N	0	1	293.371	-0.047	40	0		CBABMN
CC(=O)N[C@@H]1CN(C(=O)CN2CCCCC2)C[C@H]1O	ZINC000257277776	190025593	/nfs/dbraw/zinc/02/55/93/190025593.db2.gz	NZHYWZGOXVABQC-VXGBXAGGSA-N	0	1	269.345	-0.820	40	0		CBABMN
C[C@]1(C(=O)NCCN2CCCC2=O)CNCCO1	ZINC000257285979	190027327	/nfs/dbraw/zinc/02/73/27/190027327.db2.gz	PJQAAMVULZPUHQ-GFCCVEGCSA-N	0	1	255.318	-0.897	40	0		CBABMN
COCCn1cnnc1C1CCN([C@@H]2COC[C@@H]2O)CC1	ZINC000257292735	190027758	/nfs/dbraw/zinc/02/77/58/190027758.db2.gz	QMTBUJBAZPFZAK-OLZOCXBDSA-N	0	1	296.371	-0.136	40	0		CBABMN
COCCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1cnc[nH]1	ZINC000096081247	285005245	/nfs/dbraw/zinc/00/52/45/285005245.db2.gz	YEIKMQGVRKNBEJ-WDEREUQCSA-N	0	1	278.312	-0.129	40	0		CBABMN
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O	ZINC000005761055	170138035	/nfs/dbraw/zinc/13/80/35/170138035.db2.gz	KETVITBYSZOWFK-RYUDHWBXSA-N	0	1	279.340	-0.112	40	0		CBABMN
Cn1c(N)c(NCCN2CCCCC2)c(=O)n(C)c1=O	ZINC000096517618	419474356	/nfs/dbraw/zinc/47/43/56/419474356.db2.gz	BLLTVQOVTAGXJB-UHFFFAOYSA-N	0	1	281.360	-0.436	40	0		CBABMN
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)CO	ZINC000242495137	419590836	/nfs/dbraw/zinc/59/08/36/419590836.db2.gz	FWHPYDQFHGEZJF-IJLUTSLNSA-N	0	1	285.321	-0.385	40	0		CBABMN
CC1CCN(CC(=O)N2CCO[C@](C)(C(N)=O)C2)CC1	ZINC000257201721	419597336	/nfs/dbraw/zinc/59/73/36/419597336.db2.gz	AITROYNHJSUZME-AWEZNQCLSA-N	0	1	283.372	-0.179	40	0		CBABMN
CC(=O)N1C[C@@H]2CN(C(C)C)CCN2[C@](C)(CO)C1	ZINC000514288327	420356981	/nfs/dbraw/zinc/35/69/81/420356981.db2.gz	CUWODICPHSFWFE-KBPBESRZSA-N	0	1	269.389	-0.006	40	0	biogenic,in-vitro	CBABMN
CC(=O)OCCOCn1c(=O)n[n+]([O-])c2ccccc21	ZINC000103836656	277093269	/nfs/dbraw/zinc/09/32/69/277093269.db2.gz	GGLYVWUVBWOKQE-UHFFFAOYSA-O	0	1	280.260	-0.219	40	0		CBABMN
C[C@@]1(C(=O)N2CCN(c3cnccn3)CC2)CNCCO1	ZINC000257307171	279151917	/nfs/dbraw/zinc/15/19/17/279151917.db2.gz	SXMLERLZMONHSJ-AWEZNQCLSA-N	0	1	291.355	-0.496	40	0		CBABMN
CNC(=O)C1(N2CCC[C@H]2C(=O)N2CCC2)CCOCC1	ZINC000096113126	290353403	/nfs/dbraw/zinc/35/34/03/290353403.db2.gz	IHWGCYPWWHQBKN-LBPRGKRZSA-N	0	1	295.383	-0.022	40	0	biogenic,in-vitro	CBABMN
COC[C@@H]1CN(C)C2(CN(C(=O)C3CC(O)C3)C2)C1	ZINC000585093996	570251078	/nfs/dbraw/zinc/25/10/78/570251078.db2.gz	XMCWGPOBQWQGFF-UNXYVOJBSA-N	0	1	268.357	-0.064	40	0		CBABMN
CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCCC2)[C@H]1O	ZINC000012529656	351334282	/nfs/dbraw/zinc/33/42/82/351334282.db2.gz	WTFOAAIGGKFCHH-PZWNZHSQSA-N	0	1	285.344	-0.746	40	0	biogenic,in-vitro	CBABMN
COC(=O)C1=C(O)CCC(C(=O)OC)(C(=O)OC)C1	ZINC000034154206	351384473	/nfs/dbraw/zinc/38/44/73/351384473.db2.gz	VNMXZSWOKNCHAM-ZETCQYMHSA-N	0	1	272.253	-0.139	40	0		CBABMN
COCCCNS(=O)(=O)c1nnc(NC(C)=O)s1	ZINC000036182550	351388896	/nfs/dbraw/zinc/38/88/96/351388896.db2.gz	IWPNRKDOZGBFEA-UHFFFAOYSA-N	0	1	294.358	-0.189	40	0		CBABMN
CCN1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1	ZINC000019929707	351353827	/nfs/dbraw/zinc/35/38/27/351353827.db2.gz	AEDJHRPUICUBOL-UHFFFAOYSA-N	0	1	296.400	-0.103	40	0		CBABMN
O=C([C@@H]1CO[C@@H]2C=CC=C[C@@H]2O1)N1CCNCC1	ZINC000071621372	351644208	/nfs/dbraw/zinc/64/42/08/351644208.db2.gz	WHAQCVDCPWRDTG-WOPDTQHZSA-N	0	1	250.298	-0.303	40	0		CBABMN
Cn1cc2c(n1)[C@H](C(=O)N1CCOCC1)CNC2	ZINC000072352158	351646398	/nfs/dbraw/zinc/64/63/98/351646398.db2.gz	WNAIGFVFIKOKSF-SNVBAGLBSA-N	0	1	250.302	-0.534	40	0		CBABMN
Cn1c(=O)c2ccc([C@H]3CNCCO3)nc2n(C)c1=O	ZINC000072344482	351647252	/nfs/dbraw/zinc/64/72/52/351647252.db2.gz	UHJBVMRXYRSPEM-SNVBAGLBSA-N	0	1	276.296	-0.707	40	0		CBABMN
CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO	ZINC000218135409	352234674	/nfs/dbraw/zinc/23/46/74/352234674.db2.gz	FWHPYDQFHGEZJF-WOPDTQHZSA-N	0	1	285.321	-0.385	40	0		CBABMN
CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO	ZINC000218135573	352235296	/nfs/dbraw/zinc/23/52/96/352235296.db2.gz	FWHPYDQFHGEZJF-SRVKXCTJSA-N	0	1	285.321	-0.385	40	0		CBABMN
O=S1(=O)C[C@@H]2NCCN(Cc3ccccn3)[C@H]2C1	ZINC000253495702	352383679	/nfs/dbraw/zinc/38/36/79/352383679.db2.gz	OAUWSYFSPJCNSV-RYUDHWBXSA-N	0	1	267.354	-0.348	40	0		CBABMN
CO[C@@H]1CCN(C(=O)CN(C)C)C[C@H]1CC(N)=O	ZINC000585274760	355046908	/nfs/dbraw/zinc/04/69/08/355046908.db2.gz	NENKLCQYXGQKTP-NXEZZACHSA-N	0	1	257.334	-0.713	40	0		CBABMN
CO[C@@H]1COC[C@@H](N(C)C(=O)[C@@]2(C)CCCN2C)[C@@H]1O	ZINC000585285338	355047335	/nfs/dbraw/zinc/04/73/35/355047335.db2.gz	BGSKNDUGAKETNZ-NRWUCQMLSA-N	0	1	286.372	-0.296	40	0		CBABMN
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccn[nH]2)[C@@H]1OC	ZINC000585287721	355048350	/nfs/dbraw/zinc/04/83/50/355048350.db2.gz	CEONLAYHUMOFTR-MXWKQRLJSA-N	0	1	269.301	-0.090	40	0		CBABMN
C[C@@]1(C(N)=O)CN(C(=O)CN2CCCC2)CCO1	ZINC000205686515	372864789	/nfs/dbraw/zinc/86/47/89/372864789.db2.gz	IPXOLASWQWQZEE-LBPRGKRZSA-N	0	1	255.318	-0.815	40	0		CBABMN
CS(=O)(=O)NCCc1cncc([C@H]2CNCCO2)n1	ZINC000257198136	190010716	/nfs/dbraw/zinc/01/07/16/190010716.db2.gz	UIZAONQQDMRFDQ-LLVKDONJSA-N	0	1	286.357	-0.771	40	0		CBABMN
CC(=O)N[C@H]1CCN(CC(=O)N2CCCC2)CC[C@@H]1O	ZINC000257222560	190014317	/nfs/dbraw/zinc/01/43/17/190014317.db2.gz	DTSVWRAPMJSHFC-STQMWFEESA-N	0	1	283.372	-0.430	40	0		CBABMN
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1c(C)noc1C	ZINC000257245147	190019270	/nfs/dbraw/zinc/01/92/70/190019270.db2.gz	IOGCDKKOHICFSK-ZJUUUORDSA-N	0	1	280.328	-0.303	40	0		CBABMN
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cn(C)nc2C)C1	ZINC000257266466	190023157	/nfs/dbraw/zinc/02/31/57/190023157.db2.gz	MDDREQAZXVSRLF-LLVKDONJSA-N	0	1	293.371	-0.522	40	0		CBABMN
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cc(C)on2)C1	ZINC000257263444	190022033	/nfs/dbraw/zinc/02/20/33/190022033.db2.gz	LPYKGWJCXSUUIX-SNVBAGLBSA-N	0	1	280.328	-0.267	40	0		CBABMN
Cc1ccc2nc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]c2c1	ZINC000008581238	170341700	/nfs/dbraw/zinc/34/17/00/170341700.db2.gz	QYMKMZDWSYJGFV-MXWKQRLJSA-N	0	1	252.270	-0.381	40	0		CBABMN
CCCCN[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+]CC(=O)[O-]	ZINC000022035721	171350002	/nfs/dbraw/zinc/35/00/02/171350002.db2.gz	WGJQZZMFAUUWBD-BDAKNGLRSA-N	0	1	264.347	-0.784	40	0		CBABMN
CC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O	ZINC000514288819	420357537	/nfs/dbraw/zinc/35/75/37/420357537.db2.gz	FOLFXIZUUGOMDU-GARJFASQSA-N	0	1	278.299	-0.018	40	0	biogenic,in-vitro	CBABMN
CC(=O)N[C@H]1CCN(C(=O)CN(C)C)CC[C@@H]1O	ZINC000257218516	277058876	/nfs/dbraw/zinc/05/88/76/277058876.db2.gz	DDKOHKXTWIGCRK-QWRGUYRKSA-N	0	1	257.334	-0.964	40	0		CBABMN
CO[C@@H]1Cn2nccc2CN(C(=O)CN(C)C)C1	ZINC000248034825	277696167	/nfs/dbraw/zinc/69/61/67/277696167.db2.gz	UMPSPGXFLHYQMC-NSHDSACASA-N	0	1	252.318	-0.198	40	0		CBABMN
C[C@@]1(C(=O)N2CCN(c3ncccn3)CC2)CNCCO1	ZINC000257278171	279151715	/nfs/dbraw/zinc/15/17/15/279151715.db2.gz	OBDHJYDCRWSGAY-AWEZNQCLSA-N	0	1	291.355	-0.496	40	0		CBABMN
O=C(C1CC1)N1CC2(C1)OC(=O)N1CCNC[C@@H]12	ZINC001549162736	923564384	/nfs/dbraw/zinc/56/43/84/923564384.db2.gz	VWBQGBGFXXQOLW-SECBINFHSA-N	0	1	251.286	-0.599	40	0		CBABMN
CCOCCOCCN1CNc2nc(N)[nH]c(=O)c2C1	ZINC000004621932	351320473	/nfs/dbraw/zinc/32/04/73/351320473.db2.gz	IFWMXZKGZHNCLA-UHFFFAOYSA-N	0	1	283.332	-0.410	40	0		CBABMN
CC(C)(C)OC(=O)N[C@@H](C[C@@H]1C[NH2+]CN1)C(=O)[O-]	ZINC000390822351	353791843	/nfs/dbraw/zinc/79/18/43/353791843.db2.gz	IUDKSSDDKCRXGM-SFYZADRCSA-N	0	1	259.306	-0.127	40	0		CBABMN
CN1C[C@@H]2COCCN2C2(CN(C(=O)C3CC3)C2)C1	ZINC000604381184	355724264	/nfs/dbraw/zinc/72/42/64/355724264.db2.gz	FJLFDWRUYGCWTR-GFCCVEGCSA-N	0	1	265.357	-0.376	40	0	biogenic,in-vitro	CBABMN
CCC1(CCSC(N)=[NH2+])C(=O)[N-]C(=O)NC1=O	ZINC000003953813	372753268	/nfs/dbraw/zinc/75/32/68/372753268.db2.gz	YFJVJSRNDAPRCF-UHFFFAOYSA-N	0	1	258.303	-0.234	40	0	in-vitro	CBABMN
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)COC)C[C@H]2N1C(C)C	ZINC000096054243	372775329	/nfs/dbraw/zinc/77/53/29/372775329.db2.gz	FOOMXPXMARIGRR-SDDRHHMPSA-N	0	1	283.372	-0.312	40	0		CBABMN
CN1Cc2cncn2[C@H](C(=O)N2CCOCC2)C1	ZINC000248095183	372888407	/nfs/dbraw/zinc/88/84/07/372888407.db2.gz	XHPNKOLRALXQTG-NSHDSACASA-N	0	1	250.302	-0.272	40	0		CBABMN
Cc1cccc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)n1	ZINC000257212843	190012793	/nfs/dbraw/zinc/01/27/93/190012793.db2.gz	CFENNWVKQAXXHQ-LLVKDONJSA-N	0	1	276.340	-0.121	40	0		CBABMN
CNC(=O)CN1CCC2(CN(C(C)=O)[C@@](C)(CO)C2)CC1	ZINC000257275856	190024819	/nfs/dbraw/zinc/02/48/19/190024819.db2.gz	NRFWHVWXJQPPMO-CQSZACIVSA-N	0	1	297.399	-0.182	40	0		CBABMN
CC(C)S(=O)(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	ZINC000257293391	190028539	/nfs/dbraw/zinc/02/85/39/190028539.db2.gz	QPGUAXZLZBWZDD-GHMZBOCLSA-N	0	1	262.375	-0.135	40	0		CBABMN
O=S1(=O)C[C@@H]2NCCN(Cc3cccc(O)c3)[C@@H]2C1	ZINC000261338514	190039339	/nfs/dbraw/zinc/03/93/39/190039339.db2.gz	RSNZCZPCFIZWLI-QWHCGFSZSA-N	0	1	282.365	-0.037	40	0		CBABMN
O=c1[nH]c(=S)[nH]n1C(=S)n1[nH]c(=S)[nH]c1=O	ZINC000005941387	170159640	/nfs/dbraw/zinc/15/96/40/170159640.db2.gz	KPOGFKYTRZKZPY-UHFFFAOYSA-N	0	1	276.328	-0.537	40	0		CBABMN
CCN(CC)CCN(S(C)(=O)=O)S(C)(=O)=O	ZINC000005469530	279103093	/nfs/dbraw/zinc/10/30/93/279103093.db2.gz	CIACGPVDNFWRBY-UHFFFAOYSA-N	0	1	272.392	-0.451	40	0		CBABMN
C[C@@]1(C(=O)N2CCOCC2)CN(Cc2cnc[nH]2)CCO1	ZINC000257312278	289130972	/nfs/dbraw/zinc/13/09/72/289130972.db2.gz	UNEMHLHSVCCVJS-AWEZNQCLSA-N	0	1	294.355	-0.141	40	0		CBABMN
O=C(NC[C@H]1CNCc2nccn2C1)c1ccnnc1	ZINC000096059202	185078697	/nfs/dbraw/zinc/07/86/97/185078697.db2.gz	KFKQPXBPDSXRQK-SNVBAGLBSA-N	0	1	272.312	-0.178	40	0		CBABMN
NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	ZINC000002559489	351309211	/nfs/dbraw/zinc/30/92/11/351309211.db2.gz	AAERTEZFXPAESI-JTQLQIEISA-N	0	1	260.297	-0.361	40	0		CBABMN
Nc1nc2c(c(=O)[nH]1)CN(CCCN1CCOCC1)CN2	ZINC000031667061	351378425	/nfs/dbraw/zinc/37/84/25/351378425.db2.gz	MSLRFMDLSHJTEO-UHFFFAOYSA-N	0	1	294.359	-0.932	40	0	in-vitro	CBABMN
CC(=O)Nc1nnc(S(=O)(=O)[N-]CC[NH+](C)C)s1	ZINC000036182559	351389386	/nfs/dbraw/zinc/38/93/86/351389386.db2.gz	IAYFCTKIAVRTKH-UHFFFAOYSA-N	0	1	293.374	-0.664	40	0		CBABMN
O=C([O-])COc1cccc(C[NH2+]CCNCCO)c1	ZINC000062718587	351575975	/nfs/dbraw/zinc/57/59/75/351575975.db2.gz	JGZKMDZOHFOTTJ-UHFFFAOYSA-N	0	1	268.313	-0.179	40	0		CBABMN
C[C@]12CN(C(=O)CN)C[C@H]1NC(=O)c1ccccc1C2=O	ZINC000072395028	351646380	/nfs/dbraw/zinc/64/63/80/351646380.db2.gz	RRLCNHFCKADMBG-ABAIWWIYSA-N	0	1	287.319	-0.212	40	0		CBABMN
COCC(=O)Nc1nn2c(nc(C)c(Cl)c2=O)[nH]1	ZINC000100650747	351781651	/nfs/dbraw/zinc/78/16/51/351781651.db2.gz	OSSCABMBPSQWEU-UHFFFAOYSA-N	0	1	271.664	-0.036	40	0		CBABMN
CCNC(=O)[C@@H]1CCCN1C1(C(=O)NC)CCOCC1	ZINC000096113114	351772678	/nfs/dbraw/zinc/77/26/78/351772678.db2.gz	JLQWLWSLGSYUNN-NSHDSACASA-N	0	1	283.372	-0.118	40	0	biogenic,in-vitro	CBABMN
Cc1noc(C)c1CN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	ZINC000225503550	352248622	/nfs/dbraw/zinc/24/86/22/352248622.db2.gz	UBHXKCJVSDGFGR-HKWIRBFKSA-N	0	1	256.302	-0.516	40	0	biogenic,in-vitro	CBABMN
CC[C@H](C(=O)N1CC(=O)N(CCOC)C1)N(C)C	ZINC000330442100	352825123	/nfs/dbraw/zinc/82/51/23/352825123.db2.gz	RHWODXSMZYSDJU-SNVBAGLBSA-N	0	1	257.334	-0.399	40	0		CBABMN
CC[C@@H](C(=O)N1CC(=O)N(CCOC)C1)N(C)C	ZINC000330442099	352825778	/nfs/dbraw/zinc/82/57/78/352825778.db2.gz	RHWODXSMZYSDJU-JTQLQIEISA-N	0	1	257.334	-0.399	40	0		CBABMN
CNC(=O)[C@H]1CN(C(=O)C2([NH3+])CCCC2)CC[N@@H+](C)C1	ZINC000585182315	355046754	/nfs/dbraw/zinc/04/67/54/355046754.db2.gz	BYKDRFOYFRTEBZ-LLVKDONJSA-N	0	1	282.388	-0.606	40	0		CBABMN
Cc1cccc(CN2[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2C)n1	ZINC000585293757	355049018	/nfs/dbraw/zinc/04/90/18/355049018.db2.gz	ADBJWFBNDQEPMP-ZBAXXZLZSA-N	0	1	252.314	-0.323	40	0		CBABMN
CC(C)NC(=O)N1CC2(C1)CN(C)C[C@@H]1COCCN12	ZINC000604381708	355723931	/nfs/dbraw/zinc/72/39/31/355723931.db2.gz	LHPUYHAYCDVLMU-GFCCVEGCSA-N	0	1	282.388	-0.195	40	0	biogenic,in-vitro	CBABMN
O=C1Nc2nc(N3CCOCC3)nc3c2C1CC(=O)N3	ZINC000013637578	372755148	/nfs/dbraw/zinc/75/51/48/372755148.db2.gz	GUYRIDMKNMXVOB-ZCFIWIBFSA-N	0	1	275.268	-0.309	40	0		CBABMN
Cc1nc(CC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cs1	ZINC000257206140	190011634	/nfs/dbraw/zinc/01/16/34/190011634.db2.gz	BCALEVHUQDETGG-SNVBAGLBSA-N	0	1	296.396	-0.130	40	0		CBABMN
COCCN1C(=O)CO[C@H]2CN(Cc3cnc[nH]3)C[C@@H]21	ZINC000257208903	190012018	/nfs/dbraw/zinc/01/20/18/190012018.db2.gz	BOAJCRFQLGIUQG-RYUDHWBXSA-N	0	1	280.328	-0.532	40	0		CBABMN
CCn1nc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)cc1C	ZINC000257265100	190023471	/nfs/dbraw/zinc/02/34/71/190023471.db2.gz	LXIBXFWZNUFLGS-NSHDSACASA-N	0	1	293.371	-0.299	40	0		CBABMN
Cc1cc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)no1	ZINC000257254869	190021043	/nfs/dbraw/zinc/02/10/43/190021043.db2.gz	KEZZCWNVZJWXPF-VIFPVBQESA-N	0	1	266.301	-0.528	40	0		CBABMN
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2cc(C)on2)C1	ZINC000257263443	190022356	/nfs/dbraw/zinc/02/23/56/190022356.db2.gz	LPYKGWJCXSUUIX-JTQLQIEISA-N	0	1	280.328	-0.267	40	0		CBABMN
C[C@@]1(C(=O)NCCN2CCCC2=O)CNCCO1	ZINC000257285980	190026835	/nfs/dbraw/zinc/02/68/35/190026835.db2.gz	PJQAAMVULZPUHQ-LBPRGKRZSA-N	0	1	255.318	-0.897	40	0		CBABMN
CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2cc(C)cn2)C1	ZINC000257276483	190024464	/nfs/dbraw/zinc/02/44/64/190024464.db2.gz	NTXNSYNHDNSHFN-GFCCVEGCSA-N	0	1	293.371	-0.672	40	0		CBABMN
CNC(=O)[C@H]1CN(C)CCN(C(=O)Cn2cc(C)cn2)C1	ZINC000257276484	190024835	/nfs/dbraw/zinc/02/48/35/190024835.db2.gz	NTXNSYNHDNSHFN-LBPRGKRZSA-N	0	1	293.371	-0.672	40	0		CBABMN
CNC(=O)CN1CCC2(CN(C(C)=O)[C@](C)(CO)C2)CC1	ZINC000257275855	190024969	/nfs/dbraw/zinc/02/49/69/190024969.db2.gz	NRFWHVWXJQPPMO-AWEZNQCLSA-N	0	1	297.399	-0.182	40	0		CBABMN
COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)CN(C)C	ZINC000096245839	256832590	/nfs/dbraw/zinc/83/25/90/256832590.db2.gz	DVHKQWPMCKOUHK-MNOVXSKESA-N	0	1	269.345	-0.604	40	0		CBABMN
CC(C)CCn1c2c([nH]c1=NN)n(C)c(=O)n(C)c2=O	ZINC000006159610	170179781	/nfs/dbraw/zinc/17/97/81/170179781.db2.gz	WJMKJEMODVBUJX-UHFFFAOYSA-N	0	1	280.332	-0.235	40	0		CBABMN
O=C([O-])[C@H](CC(=O)Nc1cccnc1)[NH+]1CCNCC1	ZINC000022593044	171393048	/nfs/dbraw/zinc/39/30/48/171393048.db2.gz	INISGFSUBYWORD-NSHDSACASA-N	0	1	278.312	-0.231	40	0		CBABMN
O=C([O-])COc1ccc(C[NH2+]CCNCCO)cc1	ZINC000062716803	419459938	/nfs/dbraw/zinc/45/99/38/419459938.db2.gz	VFAZCCSIKDQONA-UHFFFAOYSA-N	0	1	268.313	-0.179	40	0		CBABMN
O=S(=O)(NCC[C@H]1CNCc2ccnn21)C1CC1	ZINC000585111972	420477338	/nfs/dbraw/zinc/47/73/38/420477338.db2.gz	GDNDMWMPBQZXKI-JTQLQIEISA-N	0	1	270.358	-0.001	40	0		CBABMN
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cscn1	ZINC000257279094	277245619	/nfs/dbraw/zinc/24/56/19/277245619.db2.gz	OEZWKGQOLFZRCI-SFYZADRCSA-N	0	1	268.342	-0.451	40	0		CBABMN
CN(C)CC(=O)N1C[C@@]2(CCNC2=O)CC(F)(F)C1	ZINC000585093353	570251247	/nfs/dbraw/zinc/25/12/47/570251247.db2.gz	QSPHDTCUIRIDBD-LLVKDONJSA-N	0	1	275.299	-0.078	40	0		CBABMN
O=C(NC[C@@H]1CNCc2nccn2C1)c1cnccn1	ZINC000096059199	185079186	/nfs/dbraw/zinc/07/91/86/185079186.db2.gz	BNCGNGFKUVDLCZ-JTQLQIEISA-N	0	1	272.312	-0.178	40	0		CBABMN
O=C(NC1CC1)[C@H]1O[C@H](CCN2CCOCC2)CC[C@@H]1O	ZINC000030878722	351375647	/nfs/dbraw/zinc/37/56/47/351375647.db2.gz	ZCNJRAICXMKHMT-IHRRRGAJSA-N	0	1	298.383	-0.104	40	0	biogenic,in-vitro	CBABMN
Nc1nnc(SCC(=O)N2CCNCC2)s1	ZINC000036626591	351391331	/nfs/dbraw/zinc/39/13/31/351391331.db2.gz	DSHNDAASZZCHPD-UHFFFAOYSA-N	0	1	259.360	-0.356	40	0		CBABMN
CCOC(=O)Cc1c(C)nc(N2CCN(C)CC2)[nH]c1=O	ZINC000013639752	351337935	/nfs/dbraw/zinc/33/79/35/351337935.db2.gz	OUBTWDANVSVUNE-UHFFFAOYSA-N	0	1	294.355	-0.064	40	0		CBABMN
CCC(=O)Nc1nnc(S(=O)(=O)NCCOC)s1	ZINC000225018840	352245873	/nfs/dbraw/zinc/24/58/73/352245873.db2.gz	PYPKQLDYTMXCME-UHFFFAOYSA-N	0	1	294.358	-0.189	40	0		CBABMN
Cc1nnc(SCCNC(=O)CN2CCCC2=O)[nH]1	ZINC000225885327	352250586	/nfs/dbraw/zinc/25/05/86/352250586.db2.gz	YLJZDOGYMOWNAN-UHFFFAOYSA-N	0	1	283.357	-0.056	40	0		CBABMN
Cn1cnc2c1[C@H](COCCN1CCOCC1)CNC2	ZINC000306127584	352752469	/nfs/dbraw/zinc/75/24/69/352752469.db2.gz	GCVSUQVXUZDOFG-LBPRGKRZSA-N	0	1	280.372	-0.044	40	0		CBABMN
CO[C@@H]1CCN(CC(=O)NC(C)C)C[C@H]1CC(N)=O	ZINC000585273919	355046501	/nfs/dbraw/zinc/04/65/01/355046501.db2.gz	GLMMRJNEOLJLSX-GHMZBOCLSA-N	0	1	271.361	-0.277	40	0		CBABMN
C[N@@H+]1C[C@H](NC(=O)CN2CCCCCC2)[C@H](C(N)=O)C1	ZINC000585182339	355046894	/nfs/dbraw/zinc/04/68/94/355046894.db2.gz	SWMSALIAYYGALJ-NEPJUHHUSA-N	0	1	282.388	-0.606	40	0		CBABMN
C[N@H+]1C[C@@H]2COCCN2C2(CN(C(=O)CCC(=O)[O-])C2)C1	ZINC000604382724	355725314	/nfs/dbraw/zinc/72/53/14/355725314.db2.gz	ZVHUVUVHEKNMJA-LLVKDONJSA-N	0	1	297.355	-0.922	40	0	biogenic,in-vitro	CBABMN
COCCC(=O)N1CCN(C(C)C)C[C@@H]1C(N)=O	ZINC000257243017	190018369	/nfs/dbraw/zinc/01/83/69/190018369.db2.gz	IFEKEHKQGCTOCX-SNVBAGLBSA-N	0	1	257.334	-0.571	40	0		CBABMN
COCCn1cnnc1C1CCN([C@H]2COC[C@@H]2O)CC1	ZINC000257292737	190027985	/nfs/dbraw/zinc/02/79/85/190027985.db2.gz	QMTBUJBAZPFZAK-STQMWFEESA-N	0	1	296.371	-0.136	40	0		CBABMN
CCCS(=O)(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	ZINC000257305204	190030829	/nfs/dbraw/zinc/03/08/29/190030829.db2.gz	SOWJZOSGFBPDIL-GHMZBOCLSA-N	0	1	262.375	-0.133	40	0		CBABMN
COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1cnc[nH]1	ZINC000096081248	285005227	/nfs/dbraw/zinc/00/52/27/285005227.db2.gz	YEIKMQGVRKNBEJ-MNOVXSKESA-N	0	1	278.312	-0.129	40	0		CBABMN
Nc1nccnc1C(=O)N[C@H](CO)CN1CCCCC1	ZINC000288594735	197123044	/nfs/dbraw/zinc/12/30/44/197123044.db2.gz	SRCAHXXILYVPIM-JTQLQIEISA-N	0	1	279.344	-0.365	40	0		CBABMN
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)CO)cc1	ZINC000242547684	256698887	/nfs/dbraw/zinc/69/88/87/256698887.db2.gz	KSEYSJHBMBXCDU-UTUOFQBUSA-N	0	1	271.338	-0.105	40	0		CBABMN
OC[C@@H]1O[C@@H](n2cnc3c2[nH]cnc3=NO)C[C@@H]1O	ZINC000004946642	170044000	/nfs/dbraw/zinc/04/40/00/170044000.db2.gz	BFOWFSDEOHCFQL-LYFYHCNISA-N	0	1	267.245	-0.732	40	0		CBABMN
OC[C@@H]1O[C@@H](n2cnc3c2[nH]cnc3=NO)C[C@H]1O	ZINC000004946644	170044105	/nfs/dbraw/zinc/04/41/05/170044105.db2.gz	BFOWFSDEOHCFQL-DSYKOEDSSA-N	0	1	267.245	-0.732	40	0		CBABMN
CN(C)S(=O)(=O)N1CCC[C@H]1c1cc(CO)[nH]n1	ZINC000072357174	176376076	/nfs/dbraw/zinc/37/60/76/176376076.db2.gz	FIUBWFJHVFJBKU-JTQLQIEISA-N	0	1	274.346	-0.155	40	0		CBABMN
CCN1CCN(c2nc(C)c(CC(=O)OC)c(=O)[nH]2)CC1	ZINC000013639787	419406819	/nfs/dbraw/zinc/40/68/19/419406819.db2.gz	CZQNWDGAZZWCAA-UHFFFAOYSA-N	0	1	294.355	-0.064	40	0		CBABMN
CCN1CC2(C1)CN(C(C)=O)C[C@H]1C[C@@H](O)CN12	ZINC000514289494	420356755	/nfs/dbraw/zinc/35/67/55/420356755.db2.gz	MNMGMJHFLMYQFB-VXGBXAGGSA-N	0	1	253.346	-0.642	40	0	biogenic,in-vitro	CBABMN
CN1Cc2cncn2[C@@H](C(=O)N2CCOCC2)C1	ZINC000248095176	277213150	/nfs/dbraw/zinc/21/31/50/277213150.db2.gz	XHPNKOLRALXQTG-LLVKDONJSA-N	0	1	250.302	-0.272	40	0		CBABMN
O=C([C@@H]1CO[C@H]2C=CC=C[C@@H]2O1)N1CCNCC1	ZINC000071621375	280105406	/nfs/dbraw/zinc/10/54/06/280105406.db2.gz	WHAQCVDCPWRDTG-SRVKXCTJSA-N	0	1	250.298	-0.303	40	0		CBABMN
CCCNC(=O)C1=NO[C@]2(C1)CCCN(C[C@@H](O)CO)C2	ZINC000585101061	567906656	/nfs/dbraw/zinc/90/66/56/567906656.db2.gz	AODVTYIFASVBRT-RISCZKNCSA-N	0	1	299.371	-0.523	40	0		CBABMN
Cc1nccc(N2CC3(C2)OC(=O)N2CCNC[C@@H]23)n1	ZINC001549161058	923565028	/nfs/dbraw/zinc/56/50/28/923565028.db2.gz	JRNCZRIKULQLRB-SNVBAGLBSA-N	0	1	275.312	-0.232	40	0		CBABMN
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)[C@H](C)O	ZINC000002040479	351306629	/nfs/dbraw/zinc/30/66/29/351306629.db2.gz	SFVVQRJOGUKCEG-QJZXMWHDSA-N	0	1	299.367	-0.327	40	0		CBABMN
CCCCN[C@H]1CS(=O)(=O)C[C@H]1[NH2+]CC(=O)[O-]	ZINC000022593505	351356848	/nfs/dbraw/zinc/35/68/48/351356848.db2.gz	WGJQZZMFAUUWBD-DTWKUNHWSA-N	0	1	264.347	-0.784	40	0		CBABMN
O=S1(=O)C[C@H]2[C@@H](C1)NCCN2Cc1ccccn1	ZINC000253495700	352383592	/nfs/dbraw/zinc/38/35/92/352383592.db2.gz	OAUWSYFSPJCNSV-NEPJUHHUSA-N	0	1	267.354	-0.348	40	0		CBABMN
CNC(=O)[C@]1(C)CN(CC2(O)CCOCC2)CCO1	ZINC000585262861	355046918	/nfs/dbraw/zinc/04/69/18/355046918.db2.gz	AZDJVLHKYZJYTP-LBPRGKRZSA-N	0	1	272.345	-0.635	40	0		CBABMN
CNC(=O)[C@@H]1CN(C(=O)C2([NH3+])CCCC2)CC[N@@H+](C)C1	ZINC000585182316	355046951	/nfs/dbraw/zinc/04/69/51/355046951.db2.gz	BYKDRFOYFRTEBZ-NSHDSACASA-N	0	1	282.388	-0.606	40	0		CBABMN
Cc1cccnc1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C	ZINC000585294958	355049246	/nfs/dbraw/zinc/04/92/46/355049246.db2.gz	LTUHBTPHVXBAKH-ZBAXXZLZSA-N	0	1	252.314	-0.323	40	0		CBABMN
COC(=O)C1=C(O)CCC(C(=O)OC)(C(=O)OC)C1	ZINC000034154204	291302308	/nfs/dbraw/zinc/30/23/08/291302308.db2.gz	VNMXZSWOKNCHAM-SSDOTTSWSA-N	0	1	272.253	-0.139	40	0		CBABMN
CN(C)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1O	ZINC000205681746	372865113	/nfs/dbraw/zinc/86/51/13/372865113.db2.gz	ANMJRBPRMNSCIJ-VXGBXAGGSA-N	0	1	270.354	-0.018	40	0		CBABMN
NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)c1cncc([O-])c1	ZINC000257311362	372903250	/nfs/dbraw/zinc/90/32/50/372903250.db2.gz	UJBPOEWIKXRNGR-ZJUUUORDSA-N	0	1	278.312	-0.406	40	0		CBABMN
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2cn(C)nc2C)C1	ZINC000257266467	190023263	/nfs/dbraw/zinc/02/32/63/190023263.db2.gz	MDDREQAZXVSRLF-NSHDSACASA-N	0	1	293.371	-0.522	40	0		CBABMN
OC[C@@H]1O[C@H](n2cnc3c2[nH]cnc3=NO)C[C@H]1O	ZINC000004946643	170044193	/nfs/dbraw/zinc/04/41/93/170044193.db2.gz	BFOWFSDEOHCFQL-VQVTYTSYSA-N	0	1	267.245	-0.732	40	0		CBABMN
CC(C)C[C@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000005501034	170105107	/nfs/dbraw/zinc/10/51/07/170105107.db2.gz	XWOBNBRUDDUEEY-VHSXEESVSA-N	0	1	268.317	-0.105	40	0	endogenous,in-man	CBABMN
Cc1nonc1CNC(=O)[C@H]1CN(C)CCN1C	ZINC000072367695	176382605	/nfs/dbraw/zinc/38/26/05/176382605.db2.gz	PPBLZJIHOMTYHA-SNVBAGLBSA-N	0	1	253.306	-0.760	40	0		CBABMN
CC(C)[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(N)=O	ZINC000028631679	544417799	/nfs/dbraw/zinc/41/77/99/544417799.db2.gz	KETVITBYSZOWFK-VXGBXAGGSA-N	0	1	279.340	-0.112	40	0		CBABMN
O=C([C@@H]1CO[C@@H]2C=CC=C[C@H]2O1)N1CCNCC1	ZINC000261361061	260208653	/nfs/dbraw/zinc/20/86/53/260208653.db2.gz	WHAQCVDCPWRDTG-UTUOFQBUSA-N	0	1	250.298	-0.303	40	0		CBABMN
Cn1c2ncn(-c3ccncc3)c2c(=O)n(C)c1=O	ZINC000013207410	274889689	/nfs/dbraw/zinc/88/96/89/274889689.db2.gz	BHWMGTMSJNBVEA-UHFFFAOYSA-N	0	1	257.253	-0.182	40	0		CBABMN
CO[C@H]1Cn2nccc2CN(C(=O)CN(C)C)C1	ZINC000248034822	277354025	/nfs/dbraw/zinc/35/40/25/277354025.db2.gz	UMPSPGXFLHYQMC-LLVKDONJSA-N	0	1	252.318	-0.198	40	0		CBABMN
C[NH+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1	ZINC000013882331	290028144	/nfs/dbraw/zinc/02/81/44/290028144.db2.gz	JUQMLSGOTNKJKI-ZDCRXTMVSA-N	0	1	268.313	-0.361	40	0		CBABMN
Cc1noc(C)c1CNC[C@@]1(CO)C[C@@H](O)[C@@H](O)C1	ZINC000107430817	230393966	/nfs/dbraw/zinc/39/39/66/230393966.db2.gz	BYNMWFRLUUCUIH-CLLJXQQHSA-N	0	1	270.329	-0.125	40	0	biogenic,in-vitro	CBABMN
O=C(NC[C@H]1CNCc2nccn2C1)c1cnccn1	ZINC000096059200	185078505	/nfs/dbraw/zinc/07/85/05/185078505.db2.gz	BNCGNGFKUVDLCZ-SNVBAGLBSA-N	0	1	272.312	-0.178	40	0		CBABMN
CS(=O)(=O)N1CCc2c(n[nH]c2C(=O)N2CCCC2)C1	ZINC000096066647	185084600	/nfs/dbraw/zinc/08/46/00/185084600.db2.gz	SNJDGZFLNLUOJQ-UHFFFAOYSA-N	0	1	298.368	-0.037	40	0		CBABMN
CN(C)CC(=O)N1CC2(CCN2C(=O)c2cnn(C)c2)C1	ZINC000096078752	185089507	/nfs/dbraw/zinc/08/95/07/185089507.db2.gz	ZMRGSSADKTUXSJ-UHFFFAOYSA-N	0	1	291.355	-0.591	40	0		CBABMN
CNC(=O)CN1CC[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]2C1	ZINC000096081426	185091366	/nfs/dbraw/zinc/09/13/66/185091366.db2.gz	OZKYADGXOZBUEM-WDEREUQCSA-N	0	1	291.355	-0.450	40	0		CBABMN
CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2C1	ZINC000096081426	185091368	/nfs/dbraw/zinc/09/13/68/185091368.db2.gz	OZKYADGXOZBUEM-WDEREUQCSA-N	0	1	291.355	-0.450	40	0		CBABMN
O=C([O-])[C@@H]1CC[N@@H+](Cc2oc(CO)cc(=O)c2O)C1	ZINC000001707744	351306068	/nfs/dbraw/zinc/30/60/68/351306068.db2.gz	RFRLLLYAWDZXLD-SSDOTTSWSA-N	0	1	269.253	-0.256	40	0	in-vitro	CBABMN
O=C([O-])[C@@H]1CC[N@H+](Cc2oc(CO)cc(=O)c2O)C1	ZINC000001707744	351306070	/nfs/dbraw/zinc/30/60/70/351306070.db2.gz	RFRLLLYAWDZXLD-SSDOTTSWSA-N	0	1	269.253	-0.256	40	0	in-vitro	CBABMN
CCCCN[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]CC(=O)[O-]	ZINC000022035718	351354702	/nfs/dbraw/zinc/35/47/02/351354702.db2.gz	WGJQZZMFAUUWBD-IUCAKERBSA-N	0	1	264.347	-0.784	40	0		CBABMN
CN(C)C(=O)CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1	ZINC000096182432	351773321	/nfs/dbraw/zinc/77/33/21/351773321.db2.gz	IPHPTAGQJXSTAJ-TXEJJXNPSA-N	0	1	275.356	-0.067	40	0		CBABMN
O=C[C@H](O)C(=O)[C@H](O)[C@H](O)C(O)Cc1ccccc1	ZINC000169234205	351996005	/nfs/dbraw/zinc/99/60/05/351996005.db2.gz	HLTKFDHQVJNEGV-XVLOXBFYSA-N	0	1	268.265	-0.772	40	0		CBABMN
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO	ZINC000218135497	352234606	/nfs/dbraw/zinc/23/46/06/352234606.db2.gz	FWHPYDQFHGEZJF-TUAOUCFPSA-N	0	1	285.321	-0.385	40	0		CBABMN
CCN1CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C1	ZINC000205694478	352228974	/nfs/dbraw/zinc/22/89/74/352228974.db2.gz	GMIJXLYFFBUKQG-SNVBAGLBSA-N	0	1	277.390	-0.712	40	0		CBABMN
CCNS(=O)(=O)c1nnc(NC(C)=O)s1	ZINC000224958913	352246043	/nfs/dbraw/zinc/24/60/43/352246043.db2.gz	KJBMLRORONTFMH-UHFFFAOYSA-N	0	1	250.305	-0.205	40	0		CBABMN
COC[C@H]1C[C@@H](NCc2nccn2C)[C@H](O)[C@@H]1O	ZINC000225509354	352248582	/nfs/dbraw/zinc/24/85/82/352248582.db2.gz	NSQHBWSCTIIUGE-IQIPOGNMSA-N	0	1	255.318	-0.734	40	0	biogenic,in-vitro	CBABMN
CCc1noc(C)c1C(=O)N[C@H]1CN(C)C[C@H]1C(=O)NC	ZINC000585182320	355046481	/nfs/dbraw/zinc/04/64/81/355046481.db2.gz	DJYOUUJJKUFHNU-KOLCDFICSA-N	0	1	294.355	-0.049	40	0		CBABMN
COc1ccccc1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C	ZINC000585295197	355048955	/nfs/dbraw/zinc/04/89/55/355048955.db2.gz	PNANTZHHBDTVGC-PCGAWMICSA-N	0	1	267.325	-0.018	40	0		CBABMN
O=C([O-])CCC(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1	ZINC000257262801	304044785	/nfs/dbraw/zinc/04/47/85/304044785.db2.gz	LMZBVMSSAOVNEU-CYBMUJFWSA-N	0	1	286.328	-0.853	40	0		CBABMN
CCOC(=O)[C@@H]1N=c2cnc(OC)cc2=C1CN(C)C	ZINC000329043641	202167275	/nfs/dbraw/zinc/16/72/75/202167275.db2.gz	STBNGADQJFUZSK-CYBMUJFWSA-N	0	1	277.324	-0.633	40	0		CBABMN
CNC(=O)CCc1cncc([C@H]2CNCCO2)n1	ZINC000205673579	372865329	/nfs/dbraw/zinc/86/53/29/372865329.db2.gz	ZIEWKKZJTIOHPQ-LLVKDONJSA-N	0	1	250.302	-0.184	40	0		CBABMN
CNC(=O)[C@H]1CN(Cc2cnc[nH]2)CCN(C(C)=O)C1	ZINC000257208908	372903186	/nfs/dbraw/zinc/90/31/86/372903186.db2.gz	BOAMYCFEZQBUKV-NSHDSACASA-N	0	1	279.344	-0.564	40	0		CBABMN
CN(C)[C@@H]1CN(S(=O)(=O)C2CCCC2)C[C@H]1O	ZINC000257210142	190012502	/nfs/dbraw/zinc/01/25/02/190012502.db2.gz	BTJGQAPEYFTVRT-GHMZBOCLSA-N	0	1	262.375	-0.135	40	0		CBABMN
O=S(=O)(c1cn[nH]c1)N1C[C@@H](O)[C@H](N2CCCC2)C1	ZINC000257242090	190018640	/nfs/dbraw/zinc/01/86/40/190018640.db2.gz	IBBNKAAXYCUEBP-GHMZBOCLSA-N	0	1	286.357	-0.761	40	0		CBABMN
CC(=O)N1CCN(Cc2cnc[nH]2)C[C@@H](C(N)=O)C1	ZINC000257318703	190033245	/nfs/dbraw/zinc/03/32/45/190033245.db2.gz	VPAJBICSXJBRFK-SNVBAGLBSA-N	0	1	265.317	-0.825	40	0		CBABMN
CN1C[C@H](NC(=O)c2cc(C3CC3)on2)[C@H](C(N)=O)C1	ZINC000257327484	190035053	/nfs/dbraw/zinc/03/50/53/190035053.db2.gz	XBNDEYOGASNXOG-SCZZXKLOSA-N	0	1	278.312	-0.303	40	0		CBABMN
Cn1c(N)c(NCCN2CCCCC2)c(=O)[nH]c1=O	ZINC000049575236	256724527	/nfs/dbraw/zinc/72/45/27/256724527.db2.gz	CPSNJNHZYHOXTE-UHFFFAOYSA-N	0	1	267.333	-0.446	40	0		CBABMN
Cc1nonc1CNC(=O)[C@@H]1CN(C)CCN1C	ZINC000072367694	176382355	/nfs/dbraw/zinc/38/23/55/176382355.db2.gz	PPBLZJIHOMTYHA-JTQLQIEISA-N	0	1	253.306	-0.760	40	0		CBABMN
CNC(=O)c1cnn(CC2CCN(CC(N)=O)CC2)c1	ZINC000072367802	176382363	/nfs/dbraw/zinc/38/23/63/176382363.db2.gz	CTHLDPJRLKFTRK-UHFFFAOYSA-N	0	1	279.344	-0.560	40	0		CBABMN
COCC(=O)NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O	ZINC000077264145	177246292	/nfs/dbraw/zinc/24/62/92/177246292.db2.gz	VKTXEGPGWRYJEC-BZPMIXESSA-N	0	1	295.339	-0.938	40	0	biogenic,in-vitro	CBABMN
O=C(NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O)C1CC1	ZINC000077263982	177246657	/nfs/dbraw/zinc/24/66/57/177246657.db2.gz	USJXLWVIZGMIRW-MCIONIFRSA-N	0	1	291.351	-0.174	40	0	biogenic,in-vitro	CBABMN
CN(C)CC(=O)N1CCCn2nnc(COCCO)c2C1	ZINC000096084355	282056458	/nfs/dbraw/zinc/05/64/58/282056458.db2.gz	RAXWIRXJUWHVBY-UHFFFAOYSA-N	0	1	297.359	-0.919	40	0		CBABMN
CCCNC(=O)C1=NO[C@@]2(C1)CCCN(C[C@@H](O)CO)C2	ZINC000585101059	567906638	/nfs/dbraw/zinc/90/66/38/567906638.db2.gz	AODVTYIFASVBRT-BXUZGUMPSA-N	0	1	299.371	-0.523	40	0		CBABMN
CN(C)CC(=O)N1C[C@]2(CCNC2=O)CC(F)(F)C1	ZINC000585093354	570251062	/nfs/dbraw/zinc/25/10/62/570251062.db2.gz	QSPHDTCUIRIDBD-NSHDSACASA-N	0	1	275.299	-0.078	40	0		CBABMN
CN(C)C[C@H]1CCn2nccc2CN1S(C)(=O)=O	ZINC000585096972	570251630	/nfs/dbraw/zinc/25/16/30/570251630.db2.gz	GGKPCTDEWUNSEE-LLVKDONJSA-N	0	1	272.374	-0.021	40	0		CBABMN
Cc1nccc(N2CC3(C2)OC(=O)N2CCNC[C@H]23)n1	ZINC001549161055	923565515	/nfs/dbraw/zinc/56/55/15/923565515.db2.gz	JRNCZRIKULQLRB-JTQLQIEISA-N	0	1	275.312	-0.232	40	0		CBABMN
CN(C)C(=O)c1[nH]nc2c1CN(S(C)(=O)=O)C2	ZINC000096066698	185084686	/nfs/dbraw/zinc/08/46/86/185084686.db2.gz	HMEVANOSSUWHHC-UHFFFAOYSA-N	0	1	258.303	-0.613	40	0		CBABMN
O=C([O-])C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1ccno1	ZINC000107253880	186164918	/nfs/dbraw/zinc/16/49/18/186164918.db2.gz	UAZCCQFXDJWOJB-MTBHXBHISA-N	0	1	251.242	-0.581	40	0		CBABMN
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)[C@H](C)O	ZINC000002040478	351307215	/nfs/dbraw/zinc/30/72/15/351307215.db2.gz	SFVVQRJOGUKCEG-QMPIGLIWSA-N	0	1	299.367	-0.327	40	0		CBABMN
Nc1ncnc2nc(N3CCN(CCO)CC3)[nH]c21	ZINC000031923339	351378502	/nfs/dbraw/zinc/37/85/02/351378502.db2.gz	QLXHIRWWQQKXBK-UHFFFAOYSA-N	0	1	263.305	-0.951	40	0	in-vitro	CBABMN
CN(C)c1nc(S(=O)(=O)N(C)C)nc2nc[nH]c21	ZINC000017315536	351346389	/nfs/dbraw/zinc/34/63/89/351346389.db2.gz	NLPMUTNIJWXJOX-UHFFFAOYSA-N	0	1	270.318	-0.331	40	0		CBABMN
CC(C)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(N)=O	ZINC000071788314	351644363	/nfs/dbraw/zinc/64/43/63/351644363.db2.gz	KETVITBYSZOWFK-NEPJUHHUSA-N	0	1	279.340	-0.112	40	0		CBABMN
CC(=O)N1CCC2(CC(C(=O)N3CCNCC3)=NO2)CC1	ZINC000096268153	351775019	/nfs/dbraw/zinc/77/50/19/351775019.db2.gz	WKGFIOBNVDDJIU-UHFFFAOYSA-N	0	1	294.355	-0.424	40	0		CBABMN
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)[O-]	ZINC000101655982	351782977	/nfs/dbraw/zinc/78/29/77/351782977.db2.gz	MILPHAOZYPOIGQ-XKNYDFJKSA-N	0	1	268.317	-0.199	40	0		CBABMN
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000101655982	351782982	/nfs/dbraw/zinc/78/29/82/351782982.db2.gz	MILPHAOZYPOIGQ-XKNYDFJKSA-N	0	1	268.317	-0.199	40	0		CBABMN
COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)CN(C)C	ZINC000096245840	351773600	/nfs/dbraw/zinc/77/36/00/351773600.db2.gz	DVHKQWPMCKOUHK-QWRGUYRKSA-N	0	1	269.345	-0.604	40	0		CBABMN
CN(C)CC(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cnn(C)c1	ZINC000096245990	351773746	/nfs/dbraw/zinc/77/37/46/351773746.db2.gz	PDJYMPAUIGXSKZ-NEPJUHHUSA-N	0	1	291.355	-0.312	40	0		CBABMN
CN1CCN(C)C2(CCN(C(=O)c3ccn[nH]3)CC2)C1=O	ZINC000096230027	351774145	/nfs/dbraw/zinc/77/41/45/351774145.db2.gz	KPHFIGDFEBJHNK-UHFFFAOYSA-N	0	1	291.355	-0.212	40	0		CBABMN
CC(C)N1CCOC[C@@]2(CN(S(C)(=O)=O)CCO2)C1	ZINC000096229381	351774199	/nfs/dbraw/zinc/77/41/99/351774199.db2.gz	YVFFBZWPOJKLOP-LBPRGKRZSA-N	0	1	292.401	-0.242	40	0		CBABMN
CC(C)(C)OC(=O)N[C@@H](C[C@H]1C[NH2+]CN1)C(=O)[O-]	ZINC000390822352	353792042	/nfs/dbraw/zinc/79/20/42/353792042.db2.gz	IUDKSSDDKCRXGM-YUMQZZPRSA-N	0	1	259.306	-0.127	40	0		CBABMN
Cc1nc(CC(=O)N2CCN(C)C[C@H](C(N)=O)C2)cs1	ZINC000257206139	190011805	/nfs/dbraw/zinc/01/18/05/190011805.db2.gz	BCALEVHUQDETGG-JTQLQIEISA-N	0	1	296.396	-0.130	40	0		CBABMN
CNC(=O)[C@@H]1CN(Cc2cnc[nH]2)CCN(C(C)=O)C1	ZINC000257208907	190011936	/nfs/dbraw/zinc/01/19/36/190011936.db2.gz	BOAMYCFEZQBUKV-LLVKDONJSA-N	0	1	279.344	-0.564	40	0		CBABMN
CCc1cc(C(=O)N2CCN(C)C[C@H](C(=O)NC)C2)no1	ZINC000257219029	190013666	/nfs/dbraw/zinc/01/36/66/190013666.db2.gz	DFINXKZVYXGYFP-JTQLQIEISA-N	0	1	294.355	-0.013	40	0		CBABMN
Cc1noc(C2CN(C(=O)[C@@]3(C)CNCCO3)C2)n1	ZINC000257242475	190018208	/nfs/dbraw/zinc/01/82/08/190018208.db2.gz	ICSMHLVULICNOF-GFCCVEGCSA-N	0	1	266.301	-0.318	40	0		CBABMN
COCCC(=O)N1CCN(C(C)C)C[C@H]1C(N)=O	ZINC000257243016	190018308	/nfs/dbraw/zinc/01/83/08/190018308.db2.gz	IFEKEHKQGCTOCX-JTQLQIEISA-N	0	1	257.334	-0.571	40	0		CBABMN
CN(C)CC(=O)N(C)C[C@@]1(O)CCN(c2ncccn2)C1	ZINC000257302667	190030329	/nfs/dbraw/zinc/03/03/29/190030329.db2.gz	SDUDRVNRPIPVEO-AWEZNQCLSA-N	0	1	293.371	-0.562	40	0		CBABMN
Cc1cc2ncc(C(=O)[C@H]3CNCCO3)c(N)n2n1	ZINC000257322213	190033387	/nfs/dbraw/zinc/03/33/87/190033387.db2.gz	WFAVTGMIWNPQFQ-SECBINFHSA-N	0	1	261.285	-0.209	40	0		CBABMN
CN1CCN(C(=O)Cn2cc(Cl)cn2)C[C@@H](C(N)=O)C1	ZINC000257338861	190037311	/nfs/dbraw/zinc/03/73/11/190037311.db2.gz	YZEXQNSOHLAYEM-VIFPVBQESA-N	0	1	299.762	-0.588	40	0		CBABMN
CC(=O)c1ccccc1OC[C@H](O)CN(CCO)CCO	ZINC000002701390	169821344	/nfs/dbraw/zinc/82/13/44/169821344.db2.gz	UANTYFAWWZEVRP-CYBMUJFWSA-N	0	1	297.351	-0.085	40	0		CBABMN
CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000005501044	170105206	/nfs/dbraw/zinc/10/52/06/170105206.db2.gz	XWOBNBRUDDUEEY-NXEZZACHSA-N	0	1	268.317	-0.105	40	0	endogenous,in-man	CBABMN
CCCCOC[C@@H](O)CN1CCN(CCO)CC1	ZINC000022802842	171399376	/nfs/dbraw/zinc/39/93/76/171399376.db2.gz	FCVRACRBWIGLJQ-ZDUSSCGKSA-N	0	1	260.378	-0.226	40	0		CBABMN
CC(=O)NCCNc1cc([C@@H]2CNCCO2)nc(C)n1	ZINC000072386941	176392518	/nfs/dbraw/zinc/39/25/18/176392518.db2.gz	XLTLTGGBALWARQ-LBPRGKRZSA-N	0	1	279.344	-0.006	40	0		CBABMN
Cc1cc(NC(=O)CN)n([C@@H]2CCS(=O)(=O)C2)n1	ZINC000072220453	419468783	/nfs/dbraw/zinc/46/87/83/419468783.db2.gz	KIVPTAVQMFYXAK-MRVPVSSYSA-N	0	1	272.330	-0.552	40	0		CBABMN
Cc1cc(NC(=O)[C@@H](C)N)n([C@H]2CCS(=O)(=O)C2)n1	ZINC000072220460	419469091	/nfs/dbraw/zinc/46/90/91/419469091.db2.gz	CBGDPRNDOTVXLK-BDAKNGLRSA-N	0	1	286.357	-0.163	40	0		CBABMN
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cnc(C)cn1	ZINC000257258090	277245550	/nfs/dbraw/zinc/24/55/50/277245550.db2.gz	KSJKWLCGQXKOKD-KOLCDFICSA-N	0	1	277.328	-0.809	40	0		CBABMN
C[NH+]1CCN(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])CC1	ZINC000006126036	290048817	/nfs/dbraw/zinc/04/88/17/290048817.db2.gz	DTHXGCCOONLCLN-KXNHARMFSA-N	0	1	279.340	-0.212	40	0		CBABMN
CCCNC(=O)C1=NO[C@]2(C1)CCCN(C[C@H](O)CO)C2	ZINC000585101060	567906496	/nfs/dbraw/zinc/90/64/96/567906496.db2.gz	AODVTYIFASVBRT-FZMZJTMJSA-N	0	1	299.371	-0.523	40	0		CBABMN
COCCN1CCO[C@H]2[C@H](OCC(=O)N(C)C)CC[C@@H]21	ZINC000096041577	185070415	/nfs/dbraw/zinc/07/04/15/185070415.db2.gz	ZYNNLBCOQHFJLH-OUCADQQQSA-N	0	1	286.372	-0.031	40	0		CBABMN
CC(=O)NCC(=O)N1CCc2ncc(CN(C)C)n2CC1	ZINC000096067874	185085291	/nfs/dbraw/zinc/08/52/91/185085291.db2.gz	QNNHEAFUTIQZLT-UHFFFAOYSA-N	0	1	293.371	-0.535	40	0		CBABMN
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1cnc[nH]1	ZINC000096081246	185091060	/nfs/dbraw/zinc/09/10/60/185091060.db2.gz	YEIKMQGVRKNBEJ-GHMZBOCLSA-N	0	1	278.312	-0.129	40	0		CBABMN
C[NH+]1CCN(C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)CC1	ZINC000002747589	290023066	/nfs/dbraw/zinc/02/30/66/290023066.db2.gz	SLKUSNFTDNBOIZ-VLEAKVRGSA-N	0	1	266.297	-0.585	40	0		CBABMN
CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCCCC2)[C@H]1O	ZINC000012529621	351333860	/nfs/dbraw/zinc/33/38/60/351333860.db2.gz	CCADGNHSKSCUBG-NJMOYASZSA-N	0	1	299.371	-0.355	40	0	biogenic,in-vitro	CBABMN
O=C(CN1CCC[C@@H]1Cn1cccn1)N1CCNC1=O	ZINC000019659244	351350617	/nfs/dbraw/zinc/35/06/17/351350617.db2.gz	AQSPEFYPRPKASX-LLVKDONJSA-N	0	1	277.328	-0.101	40	0		CBABMN
CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)[O-]	ZINC000100497993	351780768	/nfs/dbraw/zinc/78/07/68/351780768.db2.gz	MILPHAOZYPOIGQ-IMSYWVGJSA-N	0	1	268.317	-0.199	40	0		CBABMN
CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000100497993	351780775	/nfs/dbraw/zinc/78/07/75/351780775.db2.gz	MILPHAOZYPOIGQ-IMSYWVGJSA-N	0	1	268.317	-0.199	40	0		CBABMN
CN(C)CC(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cnn(C)c1	ZINC000096245989	351774211	/nfs/dbraw/zinc/77/42/11/351774211.db2.gz	PDJYMPAUIGXSKZ-NWDGAFQWSA-N	0	1	291.355	-0.312	40	0		CBABMN
O=C([C@H]1CCc2n[nH]c(=O)cc2C1)N1CCNCC1	ZINC000217568438	352233399	/nfs/dbraw/zinc/23/33/99/352233399.db2.gz	LIGZYNOEKSOZKX-VIFPVBQESA-N	0	1	262.313	-0.693	40	0		CBABMN
OC[C@H]1C[C@@H](NCc2cccc3c2OCO3)[C@H](O)[C@@H]1O	ZINC000225503359	352248644	/nfs/dbraw/zinc/24/86/44/352248644.db2.gz	WAZNXWPYLLITGR-WFFHOREQSA-N	0	1	281.308	-0.393	40	0	biogenic,in-vitro	CBABMN
Cn1cncc1CN1CC[C@@H]2NC(=O)CO[C@H]2CC1	ZINC000257212084	352385175	/nfs/dbraw/zinc/38/51/75/352385175.db2.gz	CBVZWOPFLKOSTK-RYUDHWBXSA-N	0	1	264.329	-0.101	40	0		CBABMN
CO[C@@H]1CCN(CC(=O)N(C)C)C[C@H]1CC(N)=O	ZINC000585275004	355046821	/nfs/dbraw/zinc/04/68/21/355046821.db2.gz	SXFQQBADBDLPHF-NXEZZACHSA-N	0	1	257.334	-0.713	40	0		CBABMN
CO[C@@H]1CCN(CC(=O)NC2CCC2)C[C@H]1CC(N)=O	ZINC000585278490	355047687	/nfs/dbraw/zinc/04/76/87/355047687.db2.gz	SWEYFOCZHKQJJD-ZYHUDNBSSA-N	0	1	283.372	-0.133	40	0		CBABMN
CCCN(Cc1c[nH]cn1)C[C@@H]1COC[C@@H](O)[C@H]1O	ZINC000585292293	355049171	/nfs/dbraw/zinc/04/91/71/355049171.db2.gz	ZWFRJTZKSLUIAJ-RTXFEEFZSA-N	0	1	269.345	-0.010	40	0		CBABMN
CC(C)Cn1c2c([nH]c1=NN)n(C)c(=O)n(C)c2=O	ZINC000062720495	372763551	/nfs/dbraw/zinc/76/35/51/372763551.db2.gz	LECSEIFKGNQCLB-UHFFFAOYSA-N	0	1	266.305	-0.625	40	0		CBABMN
O=C(c1ccn[nH]1)N1CC[C@H]2OCC(=O)N[C@H]2C1	ZINC000257261734	296200827	/nfs/dbraw/zinc/20/08/27/296200827.db2.gz	LIOVSROYXBCOLF-DTWKUNHWSA-N	0	1	250.258	-0.861	40	0		CBABMN
Cc1noc(C2CN(C(=O)[C@]3(C)CNCCO3)C2)n1	ZINC000257242476	190018646	/nfs/dbraw/zinc/01/86/46/190018646.db2.gz	ICSMHLVULICNOF-LBPRGKRZSA-N	0	1	266.301	-0.318	40	0		CBABMN
CCN1CCN(CC(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)CC1	ZINC000257251574	190019742	/nfs/dbraw/zinc/01/97/42/190019742.db2.gz	JRHHPQNZANUYJP-YRGRVCCFSA-N	0	1	285.388	-0.986	40	0		CBABMN
Cc1cnc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cn1	ZINC000257258881	190021249	/nfs/dbraw/zinc/02/12/49/190021249.db2.gz	KVWYVIKMSZBJKO-SNVBAGLBSA-N	0	1	277.328	-0.726	40	0		CBABMN
Cc1cc(=O)[nH]c([C@@H]2CN(C(=O)CN(C)C)CCO2)n1	ZINC000257260968	190022121	/nfs/dbraw/zinc/02/21/21/190022121.db2.gz	LFGRASFYIZBGBK-JTQLQIEISA-N	0	1	280.328	-0.048	40	0		CBABMN
Cc1cc(=O)[nH]c([C@H]2CN(C(=O)CN(C)C)CCO2)n1	ZINC000257260969	190022235	/nfs/dbraw/zinc/02/22/35/190022235.db2.gz	LFGRASFYIZBGBK-SNVBAGLBSA-N	0	1	280.328	-0.048	40	0		CBABMN
CC(=O)N[C@@H]1CN(C(=O)c2[nH]nc3ccccc32)C[C@H]1O	ZINC000257283752	190026379	/nfs/dbraw/zinc/02/63/79/190026379.db2.gz	OZSYYBBYQSEHHO-VXGBXAGGSA-N	0	1	288.307	-0.116	40	0		CBABMN
CC(=O)N[C@H]1CCN(C(=O)CN2CCCCC2)CC[C@@H]1O	ZINC000257335941	190036325	/nfs/dbraw/zinc/03/63/25/190036325.db2.gz	YMMQLLLNWVFKRP-KBPBESRZSA-N	0	1	297.399	-0.040	40	0		CBABMN
CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000005501042	170104980	/nfs/dbraw/zinc/10/49/80/170104980.db2.gz	XWOBNBRUDDUEEY-ZJUUUORDSA-N	0	1	268.317	-0.105	40	0	endogenous,in-man	CBABMN
Cc1cc(NC(=O)[C@H](C)N)n([C@@H]2CCS(=O)(=O)C2)n1	ZINC000072220461	419468029	/nfs/dbraw/zinc/46/80/29/419468029.db2.gz	CBGDPRNDOTVXLK-DTWKUNHWSA-N	0	1	286.357	-0.163	40	0		CBABMN
C[C@]1(C(=O)N2CCN(c3ncccn3)CC2)CNCCO1	ZINC000257278172	419597279	/nfs/dbraw/zinc/59/72/79/419597279.db2.gz	OBDHJYDCRWSGAY-CQSZACIVSA-N	0	1	291.355	-0.496	40	0		CBABMN
CN1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1	ZINC000247720532	277213242	/nfs/dbraw/zinc/21/32/42/277213242.db2.gz	ACSUQGINKQMUPV-NSHDSACASA-N	0	1	250.302	-0.272	40	0		CBABMN
O=C1C2C(=O)NC(=O)C[C@H]2C(=O)N1Cc1ccccc1	ZINC000001576458	280315965	/nfs/dbraw/zinc/31/59/65/280315965.db2.gz	KERLHDYJLNJDOK-MWLCHTKSSA-N	0	1	272.260	-0.166	40	0		CBABMN
Cc1cn([C@@H]2C[N@@H+](CC(=O)[O-])CC[C@@]2(C)O)c(=O)[nH]c1=O	ZINC000257202830	302320685	/nfs/dbraw/zinc/32/06/85/302320685.db2.gz	ANPQKNFLUPGLKE-NOZJJQNGSA-N	0	1	297.311	-0.660	40	0		CBABMN
CN(C)C(=O)[C@@H]1CN(C)CCN1Cc1nccn1C	ZINC000248058335	334294247	/nfs/dbraw/zinc/29/42/47/334294247.db2.gz	YRNJTVFUBPAAFN-NSHDSACASA-N	0	1	265.361	-0.376	40	0		CBABMN