smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)SC[C@H]1C[N@@H+](Cc2c[nH]c3c2NC=N[C@@H]3N)C[C@@H]1O	ZINC000028467927	182524789	/nfs/dbraw/zinc/52/47/89/182524789.db2.gz	ZAMSDCKJWFVBTO-XUJVJEKNSA-N	1	1	323.466	1.169	1	0		DDAFMO
C[NH+]1CCN(NC(=O)Nc2ccc(Br)cc2)CC1	ZINC000015934250	182025489	/nfs/dbraw/zinc/02/54/89/182025489.db2.gz	ZLJVRDKEWVAJMS-UHFFFAOYSA-N	1	1	313.199	1.733	3	0		DDAFMO
CNC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[N@H+]2C	ZINC000056727922	184018454	/nfs/dbraw/zinc/01/84/54/184018454.db2.gz	AGRUAOWCMFFFHK-XGUBFFRZSA-N	1	1	302.374	1.441	1	0		DDAFMO
C[NH+]1CCN(c2nc(N)nc3c4cc(Cl)cnc4oc32)CC1	ZINC000073170212	191288090	/nfs/dbraw/zinc/28/80/90/191288090.db2.gz	MSXNCQMLEXYPPD-UHFFFAOYSA-N	1	1	318.768	1.758	1	0		DDAFMO
C[N@H+]1C[C@@H]2CN3C(c4nc5cc(F)c(F)cc5[nH]4)=NC[C@H]3[C@@H]2C1	ZINC000073220958	191295111	/nfs/dbraw/zinc/29/51/11/191295111.db2.gz	IBJKKHOFARDMHD-NUPCCRGMSA-N	1	1	317.343	1.463	1	0		DDAFMO
COc1cccc2oc3c(nc(N)nc3N3CC[NH+](C)CC3)c21	ZINC000073158495	191285950	/nfs/dbraw/zinc/28/59/50/191285950.db2.gz	MBSCQLGLPXUFLJ-UHFFFAOYSA-N	1	1	313.361	1.719	1	0		DDAFMO
C[N@@H+]1C[C@H]2CN(C(=[NH2+])c3nc4cc(F)c(F)c(F)c4[n-]3)C[C@H]2C1	ZINC000073218963	191294416	/nfs/dbraw/zinc/29/44/16/191294416.db2.gz	TYMUPJRAJQBISE-OCAPTIKFSA-N	1	1	323.322	1.799	1	0		DDAFMO
CC[C@H](c1nnnn1Cc1ccc(F)cc1)N1CC[NH+](C)CC1	ZINC000020141107	182191718	/nfs/dbraw/zinc/19/17/18/182191718.db2.gz	YXBRAKAHIAXUSW-OAHLLOKOSA-N	1	1	318.400	1.559	3	0		DDAFMO
COc1c2occc2c(C[N@@H+](C)CCO)c2ccc(=O)oc21	ZINC000005965600	181301480	/nfs/dbraw/zinc/30/14/80/181301480.db2.gz	YXIPTAZGOHBZFZ-UHFFFAOYSA-N	1	1	303.314	1.972	1	0		DDAFMO
CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(OC)cc(O)c1OC	ZINC000064446904	184297248	/nfs/dbraw/zinc/29/72/48/184297248.db2.gz	GCJKEKZCWSLFAI-NSHDSACASA-N	1	1	308.378	1.624	1	0		DDAFMO
Cc1nc(CN2C(=O)CC[C@@H]3[C@@H]2CC[N@H+]3[C@H]2CCOC2)cs1	ZINC000299842055	257103735	/nfs/dbraw/zinc/10/37/35/257103735.db2.gz	CBZZKGIFMIXOKH-ZNMIVQPWSA-N	1	1	321.446	1.806	1	0		DDAFMO
O=C(CN1CCOCC1)Nc1c2c([nH+]c3c1CCCC3)CCC2	ZINC000022611956	182327987	/nfs/dbraw/zinc/32/79/87/182327987.db2.gz	MGKIQPRLBUUSSP-UHFFFAOYSA-N	1	1	315.417	1.720	1	0		DDAFMO
Cc1cc(Cl)c2cccc(C[N@@H+]3C[C@H](O)[C@H](O)[C@H]3CO)c2n1	ZINC000064548750	184299124	/nfs/dbraw/zinc/29/91/24/184299124.db2.gz	HKNLIANSFMFVGZ-IJEWVQPXSA-N	1	1	322.792	1.095	1	0		DDAFMO
Cc1cc(Cl)c2cccc(C[N@H+]3C[C@H](O)[C@H](O)[C@H]3CO)c2n1	ZINC000064548750	184299126	/nfs/dbraw/zinc/29/91/26/184299126.db2.gz	HKNLIANSFMFVGZ-IJEWVQPXSA-N	1	1	322.792	1.095	1	0		DDAFMO
C[N@H+]1CCO[C@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1	ZINC000299842612	257103905	/nfs/dbraw/zinc/10/39/05/257103905.db2.gz	VKWWPXVECTVGHP-NEPJUHHUSA-N	1	1	316.448	1.089	1	0		DDAFMO
O=C1C[C@@H](CCCO)C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@H](CN12)[C@@H]34	ZINC000085510710	560073938	/nfs/dbraw/zinc/07/39/38/560073938.db2.gz	ZIBRTXBMYMKFAE-JMIFQINSSA-N	1	1	306.450	1.870	1	0	biogenic,in-vitro	DDAFMO
C[C@@H]1CCC[N@H+]1[C@@H]1CS(=O)(=O)N[C@@H]1COCc1ccccc1	ZINC000072140854	191049254	/nfs/dbraw/zinc/04/92/54/191049254.db2.gz	KARHUOHZBUGKFG-FVQBIDKESA-N	1	1	324.446	1.358	1	0		DDAFMO
Nc1[nH+]c2c(cc(Cl)cc2Cl)n1COC(CO)CO	ZINC000005932747	181298003	/nfs/dbraw/zinc/29/80/03/181298003.db2.gz	TVQRKIDPDVEUOQ-UHFFFAOYSA-N	1	1	306.149	1.253	1	0		DDAFMO
CC(=O)N1CC[C@H]2CC(=O)N(CCc3cnc[nH]3)CC[C@H]2C1	ZINC000015672885	182011618	/nfs/dbraw/zinc/01/16/18/182011618.db2.gz	SISGJGGOWMSJAP-KBPBESRZSA-N	1	1	304.394	1.059	1	0		DDAFMO
COC(CN1CCC[N@@H+](Cc2ccccc2)[C@@H](CO)C1)OC	ZINC000040406300	183062353	/nfs/dbraw/zinc/06/23/53/183062353.db2.gz	DPWJZQJZQFPBJA-MRXNPFEDSA-N	1	1	308.422	1.174	1	0		DDAFMO
COC(C[N@@H+]1CCCN(Cc2ccccc2)[C@@H](CO)C1)OC	ZINC000040406300	183062355	/nfs/dbraw/zinc/06/23/55/183062355.db2.gz	DPWJZQJZQFPBJA-MRXNPFEDSA-N	1	1	308.422	1.174	1	0		DDAFMO
CO[C@H]1C=C2CC[N@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5	ZINC000040423518	183065022	/nfs/dbraw/zinc/06/50/22/183065022.db2.gz	GYLFSMMPXXYQAB-MWDXBVQZSA-N	1	1	301.342	1.403	1	0		DDAFMO
COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](F)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000096910741	185390938	/nfs/dbraw/zinc/39/09/38/185390938.db2.gz	WGOVHFIMTZTQCA-UVYLXKOISA-N	1	1	319.376	1.673	1	0		DDAFMO
C[N@H+]1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@@H]3[C@H]21)OCO5	ZINC000072283130	191103919	/nfs/dbraw/zinc/10/39/19/191103919.db2.gz	DGQPIOQRPAGNGB-FWYOQMDTSA-N	1	1	315.325	1.043	1	0	in-vitro	DDAFMO
Cc1c2nc(C(=O)N3C[C@@H]4C[N@@H+](C)C[C@@H]4C3)[nH]c2ccc1F	ZINC000073165188	191288407	/nfs/dbraw/zinc/28/84/07/191288407.db2.gz	UGGVOGPIDWSWJJ-PHIMTYICSA-N	1	1	302.353	1.644	1	0		DDAFMO
Cc1c2[nH]c(C(=O)N3C[C@@H]4C[N@H+](C)C[C@@H]4C3)nc2ccc1F	ZINC000073165188	191288410	/nfs/dbraw/zinc/28/84/10/191288410.db2.gz	UGGVOGPIDWSWJJ-PHIMTYICSA-N	1	1	302.353	1.644	1	0		DDAFMO
Cc1c2[nH]c(C(=O)N3C[C@@H]4C[N@@H+](C)C[C@@H]4C3)nc2ccc1F	ZINC000073165188	191288412	/nfs/dbraw/zinc/28/84/12/191288412.db2.gz	UGGVOGPIDWSWJJ-PHIMTYICSA-N	1	1	302.353	1.644	1	0		DDAFMO
C[NH+]1CCN([C@@H]2Sc3ccccc3C(=O)N3CCC[C@H]23)CC1	ZINC000019367612	182120166	/nfs/dbraw/zinc/12/01/66/182120166.db2.gz	MCPZTDUUXXLSHR-RHSMWYFYSA-N	1	1	317.458	1.970	1	0		DDAFMO
C[NH+]1CCN([C@H]2Sc3ccccc3C(=O)N3CCC[C@H]23)CC1	ZINC000019367613	182119964	/nfs/dbraw/zinc/11/99/64/182119964.db2.gz	MCPZTDUUXXLSHR-PBHICJAKSA-N	1	1	317.458	1.970	1	0		DDAFMO
CC(=O)O[C@H]1CC[N@@H+]2CCC[C@@H]3C(=O)C[C@@H]4C[C@@H](C)C[C@@]32[C@@]41O	ZINC000034827764	560086837	/nfs/dbraw/zinc/08/68/37/560086837.db2.gz	MCFUSSOZBQRLFQ-RDGVDZNASA-N	1	1	321.417	1.523	1	0	biogenic,in-vitro	DDAFMO
C[N@H+]1CCC=C([C@@H]2CN(S(=O)(=O)c3ccccc3)CCO2)C1	ZINC000040957526	183151427	/nfs/dbraw/zinc/15/14/27/183151427.db2.gz	IMIRMOOXGWOXNG-INIZCTEOSA-N	1	1	322.430	1.338	1	0		DDAFMO
COC1=C2c3cc4c(cc3CC[N@H+]3CCC[C@]23C[C@H]1O)OCO4	ZINC000038420688	560085970	/nfs/dbraw/zinc/08/59/70/560085970.db2.gz	PQWZXENVZQJUKV-ACJLOTCBSA-N	1	1	315.369	1.928	1	0	biogenic,in-vitro	DDAFMO
Nc1ncnc2c(C[N@H+]3C[C@H](O)[C@@H](C4CCCC4)C3)c[nH]c21	ZINC000064573987	184300669	/nfs/dbraw/zinc/30/06/69/184300669.db2.gz	JLVRXMKNZWZPTP-OLZOCXBDSA-N	1	1	301.394	1.523	1	0		DDAFMO
COCC[N@H+]1CCO[C@H]2CN(Cc3ccccc3OC)C[C@@H]2C1	ZINC000299841779	257103891	/nfs/dbraw/zinc/10/38/91/257103891.db2.gz	JPWFEWWJRCLHSB-WMZOPIPTSA-N	1	1	320.433	1.474	1	0		DDAFMO
COCCN1CCO[C@H]2C[N@H+](Cc3ccccc3OC)C[C@@H]2C1	ZINC000299841779	257103892	/nfs/dbraw/zinc/10/38/92/257103892.db2.gz	JPWFEWWJRCLHSB-WMZOPIPTSA-N	1	1	320.433	1.474	1	0		DDAFMO
COCCN1CCO[C@H]2C[N@@H+](Cc3ccccc3OC)C[C@@H]2C1	ZINC000299841779	257103893	/nfs/dbraw/zinc/10/38/93/257103893.db2.gz	JPWFEWWJRCLHSB-WMZOPIPTSA-N	1	1	320.433	1.474	1	0		DDAFMO
Oc1ccc2c(c1)CC[N@@H+](C1CCC3(CC1)OCCO3)C[C@@H]2O	ZINC000064573432	184300721	/nfs/dbraw/zinc/30/07/21/184300721.db2.gz	LTIQSZCATDAGAW-KRWDZBQOSA-N	1	1	319.401	1.969	1	0		DDAFMO
CC(=O)c1cccc(NC(=O)NCCCc2c[nH]c(N)[nH+]2)c1	ZINC000042966289	183324445	/nfs/dbraw/zinc/32/44/45/183324445.db2.gz	FGDJWMNUXMLAKN-UHFFFAOYSA-N	1	1	301.350	1.949	1	0		DDAFMO
COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000005599922	181262361	/nfs/dbraw/zinc/26/23/61/181262361.db2.gz	RBOXVHNMENFORY-UGXSIPOYSA-N	1	1	301.386	1.725	3	0		DDAFMO
C[NH+]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	ZINC000022446222	182321677	/nfs/dbraw/zinc/32/16/77/182321677.db2.gz	IRVXUNWKLKIDOH-UHFFFAOYSA-N	1	1	324.432	1.929	1	0		DDAFMO
O=C(c1ccco1)N1CCO[C@H]2C[N@@H+](CC3CC3)CC[C@@H]2C1	ZINC000299841867	257104021	/nfs/dbraw/zinc/10/40/21/257104021.db2.gz	AOZICLCWDNYKQP-ZBFHGGJFSA-N	1	1	304.390	1.853	1	0		DDAFMO
CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CC[NH+](C)CC1	ZINC000020141110	182191514	/nfs/dbraw/zinc/19/15/14/182191514.db2.gz	YXBRAKAHIAXUSW-HNNXBMFYSA-N	1	1	318.400	1.559	3	0		DDAFMO
CCc1cc(Cc2c[nH+]c(N)nc2N)cc(NC(C)=O)c1CO	ZINC000029559930	182570331	/nfs/dbraw/zinc/57/03/31/182570331.db2.gz	FGMLPHRAADCMBM-UHFFFAOYSA-N	1	1	315.377	1.245	1	0		DDAFMO
Cc1nc(CN2C(=O)CC[C@@H]3[C@@H]2CC[N@H+]3[C@@H]2CCOC2)cs1	ZINC000299842054	257103924	/nfs/dbraw/zinc/10/39/24/257103924.db2.gz	CBZZKGIFMIXOKH-KFWWJZLASA-N	1	1	321.446	1.806	1	0		DDAFMO
CNS(=O)(=O)Cc1ccc2[nH]cc(C[C@H]3CCC[N@H+]3C)c2c1	ZINC000003779258	181045426	/nfs/dbraw/zinc/04/54/26/181045426.db2.gz	BWQZTHPHLITOOZ-CQSZACIVSA-N	1	1	321.446	1.854	1	0	in-vitro	DDAFMO
CCCC1CC[NH+]([C@@H]2C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]2NC(C)=O)CC1	ZINC000014944952	581094994	/nfs/dbraw/zinc/09/49/94/581094994.db2.gz	RYUYQPZJUOKCMD-ARFHVFGLSA-N	1	1	323.437	1.114	1	0		DDAFMO
C[N@H+]1CCO[C@H]2CN(C(=O)c3ccc4[nH]ccc4c3)CC[C@@H]2C1	ZINC000299842496	257103692	/nfs/dbraw/zinc/10/36/92/257103692.db2.gz	HEFNGEWGRHWKGZ-WBVHZDCISA-N	1	1	313.401	1.961	1	0		DDAFMO
C[N@H+]1CC[C@@]23c4c5c(C(N)=O)ccc4C[C@@H]1[C@@H]2CCC(=O)[C@@H]3O5	ZINC000040891684	183146560	/nfs/dbraw/zinc/14/65/60/183146560.db2.gz	BSIMUCFMGOYWKP-GWLLULGVSA-N	1	1	312.369	1.024	1	0		DDAFMO
C[C@H]1C(=O)O[C@@H]2CC[N@@H+]3CC[C@H](CCC(=O)[C@](C)(O)[C@H]1C)[C@H]23	ZINC000085531973	560073097	/nfs/dbraw/zinc/07/30/97/560073097.db2.gz	QJTOWSFQNUSLGJ-YKYDQZLLSA-N	1	1	309.406	1.379	1	0	biogenic,in-vitro	DDAFMO
COc1cccc(NS(=O)(=O)c2cccc(C(N)=[NH2+])c2)c1	ZINC000095566226	185380282	/nfs/dbraw/zinc/38/02/82/185380282.db2.gz	SQRJPKBFIYGJFV-UHFFFAOYSA-N	1	1	305.359	1.780	1	0		DDAFMO
O=S(=O)(c1ccc2c(c1)C[NH2+][C@@H](CF)C2)N1CCCCC1	ZINC000013581945	181864829	/nfs/dbraw/zinc/86/48/29/181864829.db2.gz	ZJUOGHRIIRNUMW-CQSZACIVSA-N	1	1	312.410	1.845	1	0		DDAFMO
O=C(NN1CCOCC1)[C@H]1Cc2c3ccccc3sc2C[NH2+]1	ZINC000013833820	181905359	/nfs/dbraw/zinc/90/53/59/181905359.db2.gz	UPDAROGTZWNGPM-CYBMUJFWSA-N	1	1	317.414	1.279	1	0		DDAFMO
C[NH+]1CCN([C@H]2Sc3ccccc3C(=O)N3CCC[C@@H]23)CC1	ZINC000019367611	182119812	/nfs/dbraw/zinc/11/98/12/182119812.db2.gz	MCPZTDUUXXLSHR-YOEHRIQHSA-N	1	1	317.458	1.970	1	0		DDAFMO
Nc1ncnc2c(C[N@H+]3C[C@H](O)[C@@H](c4ccccc4)C3)c[nH]c21	ZINC000064573985	184300734	/nfs/dbraw/zinc/30/07/34/184300734.db2.gz	GSOJNQITDWICDY-KGLIPLIRSA-N	1	1	309.373	1.500	1	0		DDAFMO
C[N@H+]1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	ZINC000064693652	184302513	/nfs/dbraw/zinc/30/25/13/184302513.db2.gz	DGQPIOQRPAGNGB-CAPXZKIUSA-N	1	1	315.325	1.043	1	0		DDAFMO
CCN(CC)C[C@@H](Cn1cncn1)[NH2+]Cc1ccc(OC)cc1	ZINC000066078333	184387682	/nfs/dbraw/zinc/38/76/82/184387682.db2.gz	XNHMCMLVSHWOSP-INIZCTEOSA-N	1	1	317.437	1.787	1	0		DDAFMO
Cc1ccc(C[N@@H+]2C[C@H]3[C@@H](C[C@H](C(=O)NCC4CC4)N3C)C2)o1	ZINC000299841702	257103447	/nfs/dbraw/zinc/10/34/47/257103447.db2.gz	CAGFHMDAUSQFND-UAGQMJEPSA-N	1	1	317.433	1.619	1	0		DDAFMO
c1[nH]c2ccc(-n3cnnc3)cc2c1CCC[NH+]1CCNCC1	ZINC000022446217	182321409	/nfs/dbraw/zinc/32/14/09/182321409.db2.gz	OOQZMTKUJVKASW-UHFFFAOYSA-N	1	1	310.405	1.586	1	0		DDAFMO
CN(C)C(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[N@H+]2C	ZINC000058498259	184120666	/nfs/dbraw/zinc/12/06/66/184120666.db2.gz	KCJKRDUKFUVPDP-FZKCQIBNSA-N	1	1	316.401	1.783	1	0		DDAFMO
C[N@@H+]1C[C@H]2CN(C(=[NH2+])c3nc4ccc(F)c(F)c4[n-]3)C[C@H]2C1	ZINC000082158228	185174198	/nfs/dbraw/zinc/17/41/98/185174198.db2.gz	XXLURZVRCADLAD-DTORHVGOSA-N	1	1	305.332	1.660	1	0		DDAFMO
O=C(c1cocn1)N1C[C@H]2C[N@H+](Cc3ccco3)CCO[C@@H]2C1	ZINC000299842079	257103630	/nfs/dbraw/zinc/10/36/30/257103630.db2.gz	CQLYTXSZBOPHQA-IUODEOHRSA-N	1	1	317.345	1.241	1	0		DDAFMO
O=C(c1cocn1)N1C[C@H]2C[N@@H+](Cc3ccco3)CCO[C@@H]2C1	ZINC000299842079	257103631	/nfs/dbraw/zinc/10/36/31/257103631.db2.gz	CQLYTXSZBOPHQA-IUODEOHRSA-N	1	1	317.345	1.241	1	0		DDAFMO
O=S(=O)(c1cccs1)N1CC[C@H]2[C@@H]1CC[N@H+]2CC1CC1	ZINC000299842512	257103952	/nfs/dbraw/zinc/10/39/52/257103952.db2.gz	HMCLCINFHQQVJT-STQMWFEESA-N	1	1	312.460	1.995	1	0		DDAFMO
c1cc(C[N@@H+]2CC[C@@H]3CO[C@H](CN4CCOCC4)[C@@H]3C2)cs1	ZINC000299842524	257103683	/nfs/dbraw/zinc/10/36/83/257103683.db2.gz	HTLNRBVEWGYVII-BRWVUGGUSA-N	1	1	322.474	1.917	1	0		DDAFMO
O=C(NCCC[NH+]1CCOCC1)Nc1ccc2nnsc2c1	ZINC000095581931	185381012	/nfs/dbraw/zinc/38/10/12/185381012.db2.gz	CFHVOBXPZOWQMW-UHFFFAOYSA-N	1	1	321.406	1.535	1	0		DDAFMO
O=S1(=O)NCCN1C[C@H]1CCC[N@@H+](Cc2ccccc2)C1	ZINC000072123357	191041331	/nfs/dbraw/zinc/04/13/31/191041331.db2.gz	RLQKQEJIMTUAPD-HNNXBMFYSA-N	1	1	309.435	1.049	1	0		DDAFMO
Cc1ccc(N2C[C@H]3C[N@@H+](Cc4ccoc4)CCO[C@@H]3C2)nn1	ZINC000299842022	257103932	/nfs/dbraw/zinc/10/39/32/257103932.db2.gz	IRLWRRZNDSCZQY-HZPDHXFCSA-N	1	1	314.389	1.715	1	0		DDAFMO
CS(=O)(=O)N1CCC2(CCC[N@@H+](Cc3ccncc3)C2)CC1	ZINC000003956332	181058533	/nfs/dbraw/zinc/05/85/33/181058533.db2.gz	ULRUDVLHGZJLMB-UHFFFAOYSA-N	1	1	323.462	1.719	1	0		DDAFMO
COCC(=O)N1CCC2(CCC[N@@H+](Cc3ccncc3)C2)CC1	ZINC000003956294	181059016	/nfs/dbraw/zinc/05/90/16/181059016.db2.gz	QBUVSPIWQHIOCF-UHFFFAOYSA-N	1	1	317.433	1.933	1	0		DDAFMO
C[NH+]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	ZINC000022446212	182321667	/nfs/dbraw/zinc/32/16/67/182321667.db2.gz	YOIQHSYPJYUDKZ-UHFFFAOYSA-N	1	1	310.405	1.539	1	0		DDAFMO
Oc1ccc2c(c1)CC[N@@H+](C1CCC3(CC1)OCCO3)C[C@H]2O	ZINC000064573434	184300587	/nfs/dbraw/zinc/30/05/87/184300587.db2.gz	LTIQSZCATDAGAW-QGZVFWFLSA-N	1	1	319.401	1.969	1	0		DDAFMO
C[N@@H+]1C[C@H]2CN(C(=O)c3nc4cc(F)c(F)cc4[nH]3)C[C@H]2C1	ZINC000073156220	191285612	/nfs/dbraw/zinc/28/56/12/191285612.db2.gz	KWTJQJSBJGKFFU-DTORHVGOSA-N	1	1	306.316	1.475	1	0		DDAFMO
CO[C@H]1C(=O)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@H]2C[C@@H]1OC)[C@H]34	ZINC000066075731	184386946	/nfs/dbraw/zinc/38/69/46/184386946.db2.gz	STEVZZSXXYCHDS-CIUQCDBWSA-N	1	1	308.422	1.122	1	0		DDAFMO
COCOC[C@@H]1CCCN1C[N@H+]1CCC[C@H]1COCOC	ZINC000019320021	182114784	/nfs/dbraw/zinc/11/47/84/182114784.db2.gz	KCAAXPAGXUXNTG-GJZGRUSLSA-N	1	1	302.415	1.114	1	0		DDAFMO
[NH2+]=C1N[C@@H](CCNC(=O)c2ccoc2)Nc2c(F)ccc(F)c21	ZINC000058591234	184124166	/nfs/dbraw/zinc/12/41/66/184124166.db2.gz	BOAUWUUBSXECNL-NSHDSACASA-N	1	1	320.299	1.835	1	0		DDAFMO
CC(=O)O[C@H]1CC[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)[C@H]2C1	ZINC000085487057	560076091	/nfs/dbraw/zinc/07/60/91/560076091.db2.gz	WOXXKFZZPFAEHI-HGTKMLMNSA-N	1	1	302.374	1.362	1	0	biogenic,in-vitro	DDAFMO
Cn1c2ccccc2n(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c1=O	ZINC000026143777	182430790	/nfs/dbraw/zinc/43/07/90/182430790.db2.gz	VRNKYDQICWUWIX-YHWZYXNKSA-N	1	1	314.389	1.523	1	0		DDAFMO
C[N@H+]1CCC=C([C@H]2CN(S(=O)(=O)c3ccccc3)CCO2)C1	ZINC000040957528	183151578	/nfs/dbraw/zinc/15/15/78/183151578.db2.gz	IMIRMOOXGWOXNG-MRXNPFEDSA-N	1	1	322.430	1.338	1	0		DDAFMO
Nc1c2[nH]cnc2c(C(=O)N[C@H]2C[NH+]3CCC2CC3)cc1Cl	ZINC000005491121	181249453	/nfs/dbraw/zinc/24/94/53/181249453.db2.gz	DQYCUWJWSIVSKC-NSHDSACASA-N	1	1	319.796	1.623	1	0		DDAFMO
c1c(-c2ccc3nccnc3c2)nnn1CC[NH+]1CCOCC1	ZINC000073240003	191295945	/nfs/dbraw/zinc/29/59/45/191295945.db2.gz	FIRVIJMONKNUBA-UHFFFAOYSA-N	1	1	310.361	1.221	1	0		DDAFMO
C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2Cc1c[nH]nc1[C@@H]3O5	ZINC000073353817	191308009	/nfs/dbraw/zinc/30/80/09/191308009.db2.gz	YQIRCENLRUZGHC-CMKMFDCUSA-N	1	1	309.369	1.919	1	0		DDAFMO
CNC(=O)C[N@H+]1CC[C@H]2CN(C(=O)c3ccc(C)cc3)C[C@@H]2C1	ZINC000299841708	257104053	/nfs/dbraw/zinc/10/40/53/257104053.db2.gz	CHIIFRJXQLRMKO-HOTGVXAUSA-N	1	1	315.417	1.135	1	0		DDAFMO
O=C1C[C@@]23CCC[N@@H+]2CCc2cc4c(cc2[C@H]3[C@@H]1O)OCO4	ZINC000014959552	560227967	/nfs/dbraw/zinc/22/79/67/560227967.db2.gz	KINRRIROEVZHGD-GVDBMIGSSA-N	1	1	301.342	1.223	1	0	biogenic,in-vitro	DDAFMO
Cn1cccc1C(=O)N1CC[C@H]2[C@@H]1CC[N@H+]2CC1CCOCC1	ZINC000299842207	262484338	/nfs/dbraw/zinc/48/43/38/262484338.db2.gz	LPTCUMUCFIJVPH-HOTGVXAUSA-N	1	1	317.433	1.741	1	0		DDAFMO
C[N@H+]1C[C@@H](C(=O)NC2CC2)[C@]2(C1)COc1ccc(F)cc1C2=O	ZINC000019590825	283190166	/nfs/dbraw/zinc/19/01/66/283190166.db2.gz	KCYYUWQFVJXHNB-GUYCJALGSA-N	1	1	318.348	1.227	1	0		DDAFMO
COc1cc(C(C)C)c([C@@H](O)c2c[nH+]c(N)nc2N)cc1OC	ZINC000040951352	183150722	/nfs/dbraw/zinc/15/07/22/183150722.db2.gz	MXKBJDXIQUUHLJ-CQSZACIVSA-N	1	1	318.377	1.863	1	0		DDAFMO
COc1ccc2oc3c(nc(N)nc3N3CC[NH+](C)CC3)c2c1	ZINC000073158505	191286079	/nfs/dbraw/zinc/28/60/79/191286079.db2.gz	IUFTZALVFABBHY-UHFFFAOYSA-N	1	1	313.361	1.719	1	0		DDAFMO
Cc1cccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)nc2)n1	ZINC000095590728	185382263	/nfs/dbraw/zinc/38/22/63/185382263.db2.gz	SIYPZYICMIRYSV-UHFFFAOYSA-N	1	1	311.389	1.789	1	0		DDAFMO
Cn1c(C(=O)NCCC[NH+]2CCN(C)CC2)cc2sccc21	ZINC000020355635	182211099	/nfs/dbraw/zinc/21/10/99/182211099.db2.gz	HSMFQHQGXSVUMI-UHFFFAOYSA-N	1	1	320.462	1.607	1	0		DDAFMO
O=C(NCCC[NH+]1CCOCC1)c1cc2c(s1)CSC2	ZINC000020856525	182249561	/nfs/dbraw/zinc/24/95/61/182249561.db2.gz	VYMBTBUYXYNWEA-UHFFFAOYSA-N	1	1	312.460	1.947	3	0		DDAFMO
C[N@@H+](C[C@@H]1CCOC1)C(C)(C)c1nc2c(cccc2C(N)=O)[nH]1	ZINC000040933171	183149218	/nfs/dbraw/zinc/14/92/18/183149218.db2.gz	VTFZXCNGPJFHHA-NSHDSACASA-N	1	1	316.405	1.865	1	0		DDAFMO
C[N@H+](C[C@@H]1CCOC1)C(C)(C)c1nc2cccc(C(N)=O)c2[nH]1	ZINC000040933171	183149221	/nfs/dbraw/zinc/14/92/21/183149221.db2.gz	VTFZXCNGPJFHHA-NSHDSACASA-N	1	1	316.405	1.865	1	0		DDAFMO
C[N@@H+](C[C@@H]1CCOC1)C(C)(C)c1nc2cccc(C(N)=O)c2[nH]1	ZINC000040933171	183149224	/nfs/dbraw/zinc/14/92/24/183149224.db2.gz	VTFZXCNGPJFHHA-NSHDSACASA-N	1	1	316.405	1.865	1	0		DDAFMO
C[NH+]1CCN([C@@H]2Sc3ccccc3C(=O)N3CCC[C@@H]23)CC1	ZINC000019367610	182120353	/nfs/dbraw/zinc/12/03/53/182120353.db2.gz	MCPZTDUUXXLSHR-WMLDXEAASA-N	1	1	317.458	1.970	1	0		DDAFMO
CC(C)C[N@@H+]1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1	ZINC000015937136	182026130	/nfs/dbraw/zinc/02/61/30/182026130.db2.gz	CYABUMMRRKPXMF-KRWDZBQOSA-N	1	1	304.434	1.780	3	0		DDAFMO
C[C@@H]1CCC(=O)N1CC(=O)NCCC[N@@H+]1[C@H](C)CCC[C@@H]1C	ZINC000040511702	183087674	/nfs/dbraw/zinc/08/76/74/183087674.db2.gz	SNRCHKHHNRQFLC-QLFBSQMISA-N	1	1	309.454	1.767	1	0		DDAFMO
CCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000090472978	257137547	/nfs/dbraw/zinc/13/75/47/257137547.db2.gz	OGDVEMNWJVYAJL-GOSIZQOLSA-N	1	1	313.397	1.891	1	0		DDAFMO
Nc1[nH+]c2c(ccc(Cl)c2Cl)n1COC(CO)CO	ZINC000005932938	181298038	/nfs/dbraw/zinc/29/80/38/181298038.db2.gz	LBOBDZPFWVTDFP-UHFFFAOYSA-N	1	1	306.149	1.253	1	0		DDAFMO
COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4C[C@@H]4[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000003645455	181043415	/nfs/dbraw/zinc/04/34/15/181043415.db2.gz	KGGLEXDPKVFULR-JIIGUNILSA-N	1	1	311.381	1.789	1	0		DDAFMO
CC(C)[C@@H](c1nnnn1C1CCCC1)[NH+]1CCC(C(N)=O)CC1	ZINC000004849840	181162597	/nfs/dbraw/zinc/16/25/97/181162597.db2.gz	BRBIMHZJACCYKO-AWEZNQCLSA-N	1	1	320.441	1.683	3	0		DDAFMO
C[NH+](C)CC(=O)Nc1cc(-n2cccn2)nc(-c2ccco2)n1	ZINC000028967209	182547657	/nfs/dbraw/zinc/54/76/57/182547657.db2.gz	BXANNUDVSKOUNE-UHFFFAOYSA-N	1	1	312.333	1.422	1	0		DDAFMO
Cn1cc(N2C(=O)CC[C@@H]3[C@@H]2CC[N@H+]3Cc2ccncc2)cn1	ZINC000299841674	257103432	/nfs/dbraw/zinc/10/34/32/257103432.db2.gz	BCAFAMDTEYMTAN-CVEARBPZSA-N	1	1	311.389	1.585	1	0		DDAFMO
Cc1ccc(C[N@H+]2C[C@H](N3CCOCC3)[C@H]3OCCC[C@H]32)o1	ZINC000299842069	257103592	/nfs/dbraw/zinc/10/35/92/257103592.db2.gz	CLOWHJIOZFSRLX-IKGGRYGDSA-N	1	1	306.406	1.652	1	0		DDAFMO
COC1=C[C@@H]2CC[N@H+]3Cc4cc5c(cc4[C@@H]([C@H]23)[C@@H]1O)OCO5	ZINC000013312436	560214277	/nfs/dbraw/zinc/21/42/77/560214277.db2.gz	FKVRMQNEWFZVGO-VHYHWGNDSA-N	1	1	301.342	1.608	1	0	biogenic,in-vitro	DDAFMO
C=CC[N@H+]1C[C@H](C(=O)OC)C[C@@H]2c3cccc4c3=C(CN=4)C[C@H]21	ZINC000095080374	353912382	/nfs/dbraw/zinc/91/23/82/353912382.db2.gz	BKYNFBJMVUGOIE-FRFSOERESA-N	1	1	310.397	1.007	2	0		DDAFMO
CC(C)[C@H](c1nnnn1C1CCCC1)[NH+]1CCC(C(N)=O)CC1	ZINC000004849841	181162500	/nfs/dbraw/zinc/16/25/00/181162500.db2.gz	BRBIMHZJACCYKO-CQSZACIVSA-N	1	1	320.441	1.683	3	0		DDAFMO
CC[C@H](O)[C@](O)(CC(C)C)C(=O)OC[C@@H]1CC[N@H+]2CCC[C@@H]12	ZINC000085541663	560071422	/nfs/dbraw/zinc/07/14/22/560071422.db2.gz	RHBBQERWZVVUFF-QBYUYEEZSA-N	1	1	313.438	1.562	1	0	biogenic,in-vitro	DDAFMO
COc1ccc2c(c1O)[C@@]13CC[N@H+](C)[C@@H](C2)[C@]1(O)CCC(=O)C3	ZINC000135969823	354116404	/nfs/dbraw/zinc/11/64/04/354116404.db2.gz	MCSOAHVAIJXNDN-JCGIZDLHSA-N	1	1	317.385	1.383	2	0		DDAFMO
C[N@H+]1CC[C@@H]2C[C@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	ZINC000042878652	183315765	/nfs/dbraw/zinc/31/57/65/183315765.db2.gz	ATGABXDKTMWXAQ-GIFBOUKESA-N	1	1	317.341	1.123	1	0		DDAFMO
O=C(c1cscn1)N1CC[C@H]2[C@@H]1CC[N@H+]2C1CCOCC1	ZINC000299842436	257104016	/nfs/dbraw/zinc/10/40/16/257104016.db2.gz	GFYIEGXOYGZFEO-KBPBESRZSA-N	1	1	307.419	1.611	1	0		DDAFMO
C[N@H+]1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)c(O)c13	ZINC000040897219	183146945	/nfs/dbraw/zinc/14/69/45/183146945.db2.gz	KIBALXBELNWKRK-IYOUNJFTSA-N	1	1	314.385	1.358	1	0		DDAFMO
COc1cc(OC)c2c(=O)cc(CN3CC[NH+](C)CC3)oc2c1	ZINC000095577183	185380708	/nfs/dbraw/zinc/38/07/08/185380708.db2.gz	DHDNBIYEOXCWPZ-UHFFFAOYSA-N	1	1	318.373	1.558	1	0		DDAFMO
CC(C)[C@@H]([NH3+])COc1nc2c(ncn2C(C)C)c(NC(=N)N)n1	ZINC000095586932	185381607	/nfs/dbraw/zinc/38/16/07/185381607.db2.gz	VRCMJANXTXVIJP-VIFPVBQESA-N	1	1	320.401	1.075	1	0		DDAFMO
C[C@H]1CCC[N@H+]1[C@@H]1CS(=O)(=O)N[C@@H]1COCc1ccccc1	ZINC000072140855	191049564	/nfs/dbraw/zinc/04/95/64/191049564.db2.gz	KARHUOHZBUGKFG-NUEKZKHPSA-N	1	1	324.446	1.358	1	0		DDAFMO
C[N@@H+]1[C@@H]2C[C@@H](CC(=O)[C@H](CO)c3ccccc3)C[C@H]1C[C@@H]2O	ZINC000085487519	560075905	/nfs/dbraw/zinc/07/59/05/560075905.db2.gz	UBHZPBRIHCWTHU-VJHAZISPSA-N	1	1	303.402	1.565	1	0	biogenic,in-vitro	DDAFMO
COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000096910737	185390999	/nfs/dbraw/zinc/39/09/99/185390999.db2.gz	HQHIVKNFSKYAOK-FGDXAMPGSA-N	1	1	315.413	1.971	1	0		DDAFMO
COC(=O)c1c(OC)cc(Cc2c[nH+]c(N)nc2N)cc1OC	ZINC000005115717	181204852	/nfs/dbraw/zinc/20/48/52/181204852.db2.gz	FAJSZEYRHIXUPR-UHFFFAOYSA-N	1	1	318.333	1.036	1	0		DDAFMO
C[NH+]1CCN(c2nc3n[nH]cc3c(Nc3ccccc3)n2)CC1	ZINC000096928132	185392007	/nfs/dbraw/zinc/39/20/07/185392007.db2.gz	MBJTXSZAOYIPJR-UHFFFAOYSA-N	1	1	309.377	1.848	1	0		DDAFMO
C[C@@H](C(=O)NCCC[N@@H+]1[C@H](C)CCC[C@@H]1C)N1CCCC1=O	ZINC000141205237	186029361	/nfs/dbraw/zinc/02/93/61/186029361.db2.gz	CNJCHSCJRZYQDB-ZNMIVQPWSA-N	1	1	309.454	1.767	1	0		DDAFMO
C[NH+]1CCN(C(=O)CCCn2sc3ccccc3c2=O)CC1	ZINC000020467418	182220876	/nfs/dbraw/zinc/22/08/76/182220876.db2.gz	BWDMYEZZDBIMIE-UHFFFAOYSA-N	1	1	319.430	1.617	1	0		DDAFMO
CO[C@@H]1C[C@@]23C(=C[C@@H]1O)CC[N@H+]2CCc1cc2c(cc13)OCO2	ZINC000015204083	571735325	/nfs/dbraw/zinc/73/53/25/571735325.db2.gz	ZIAIDGYDHGYWBH-QGTPRVQTSA-N	1	1	315.369	1.578	1	0	endogenous,in-man	DDAFMO
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[N@H+]2CCC[C@@H]12	ZINC000003790775	181046494	/nfs/dbraw/zinc/04/64/94/181046494.db2.gz	SPLVKFAWAJHAKR-STQMWFEESA-N	1	1	309.797	1.897	1	0		DDAFMO
OCC[C@H]1CN(CCCn2cccn2)CC[N@H+]1C1CCCCC1	ZINC000022932524	182342029	/nfs/dbraw/zinc/34/20/29/182342029.db2.gz	AKAYIMHOINNTSP-SFHVURJKSA-N	1	1	320.481	1.975	3	0		DDAFMO
Nc1cc2nnn([C@@H]3C[NH+]4CCC3CC4)c(=O)c2cc1Cl	ZINC000003792949	181045851	/nfs/dbraw/zinc/04/58/51/181045851.db2.gz	SOUJNUFXKZUHSL-CYBMUJFWSA-N	1	1	305.769	1.294	1	0		DDAFMO
COc1ccccc1C[NH+]1CC2(C1)CCN(S(C)(=O)=O)CC2	ZINC000004237978	181086833	/nfs/dbraw/zinc/08/68/33/181086833.db2.gz	WXSWLMUDPBYSQQ-UHFFFAOYSA-N	1	1	324.446	1.553	1	0		DDAFMO
COCC(=O)N1CCC2(CCC[N@@H+](Cc3nccs3)C2)CC1	ZINC000004238060	181086915	/nfs/dbraw/zinc/08/69/15/181086915.db2.gz	ZCWNNVQIQBXLQU-UHFFFAOYSA-N	1	1	323.462	1.994	1	0		DDAFMO
CC[NH+]1CCN(C(=O)Cn2c(C)cc3ccccc3c2=O)CC1	ZINC000020105504	182186702	/nfs/dbraw/zinc/18/67/02/182186702.db2.gz	WDARWSBMJPYGGX-UHFFFAOYSA-N	1	1	313.401	1.474	1	0		DDAFMO
C[N@@H+](C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CC1	ZINC000095556322	185379790	/nfs/dbraw/zinc/37/97/90/185379790.db2.gz	XKFQALLYZONIMQ-HNNXBMFYSA-N	1	1	308.332	1.538	1	0		DDAFMO
C[N@@H+]1C[C@H]2CN(C(=O)c3nc4cc(Cl)ccc4[nH]3)C[C@H]2C1	ZINC000082157540	185174039	/nfs/dbraw/zinc/17/40/39/185174039.db2.gz	XWWUQTHQBUNBKK-AOOOYVTPSA-N	1	1	304.781	1.850	1	0		DDAFMO
C[N@H+]1C[C@H]2CN(C(=O)c3nc4ccc(Cl)cc4[nH]3)C[C@H]2C1	ZINC000082157540	185174040	/nfs/dbraw/zinc/17/40/40/185174040.db2.gz	XWWUQTHQBUNBKK-AOOOYVTPSA-N	1	1	304.781	1.850	1	0		DDAFMO
C[N@@H+]1C[C@H]2CN(C(=O)c3nc4ccc(Cl)cc4[nH]3)C[C@H]2C1	ZINC000082157540	185174041	/nfs/dbraw/zinc/17/40/41/185174041.db2.gz	XWWUQTHQBUNBKK-AOOOYVTPSA-N	1	1	304.781	1.850	1	0		DDAFMO
COc1cc2c(cc1OC)[C@]13C[C@@H](O)CCC1=CC[N@H+]3C[C@H]2O	ZINC000084153811	560046292	/nfs/dbraw/zinc/04/62/92/560046292.db2.gz	XAXXFCGTNRAEIH-PNPHSEOMSA-N	1	1	317.385	1.733	1	0	biogenic,in-vitro	DDAFMO
COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)c1ccccc1)[N@H+]2C	ZINC000001698798	560184051	/nfs/dbraw/zinc/18/40/51/560184051.db2.gz	ZPUCINDJVBIVPJ-BARDWOONSA-N	1	1	303.358	1.868	1	0	in-vitro	DDAFMO
CO[C@@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C(=O)[C@@H]1OC)[C@@H]34	ZINC000066075729	184386968	/nfs/dbraw/zinc/38/69/68/184386968.db2.gz	STEVZZSXXYCHDS-NHOPFSRNSA-N	1	1	308.422	1.122	1	0		DDAFMO
CN1CC[C@]2(C[N@@H+](C[C@@H]3CCOC3)C[C@@H]2c2ccccc2)C1=O	ZINC000299842454	257103961	/nfs/dbraw/zinc/10/39/61/257103961.db2.gz	GNODWKICYOOTND-KVSKMBFKSA-N	1	1	314.429	1.971	1	0		DDAFMO
COc1cccc(NS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)c1	ZINC000095564782	185380187	/nfs/dbraw/zinc/38/01/87/185380187.db2.gz	MHEGHJZXZNGCCG-UHFFFAOYSA-N	1	1	305.359	1.780	1	0		DDAFMO
CC[C@@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCNCCC[N@@H+]21	ZINC000085531422	560073247	/nfs/dbraw/zinc/07/32/47/560073247.db2.gz	YMALJVLSPODBKM-OWCLPIDISA-N	1	1	309.454	1.036	1	0	biogenic,in-vitro	DDAFMO
CC[C@@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCNCCC[N@H+]21	ZINC000085531422	560073248	/nfs/dbraw/zinc/07/32/48/560073248.db2.gz	YMALJVLSPODBKM-OWCLPIDISA-N	1	1	309.454	1.036	1	0	biogenic,in-vitro	DDAFMO
N=C(N)c1cnc(-c2ccc(-c3ccc(C(N)=[NH2+])cc3)nc2)cn1	ZINC000029129731	182553356	/nfs/dbraw/zinc/55/33/56/182553356.db2.gz	DEYXELRSAAKWQI-UHFFFAOYSA-N	1	1	317.356	1.774	1	0		DDAFMO
CO[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](C)CC[C@]532	ZINC000013643648	181872216	/nfs/dbraw/zinc/87/22/16/181872216.db2.gz	FCIDDJPMOSRHJG-XFKAJCMBSA-N	1	1	315.369	1.399	1	0		DDAFMO
C[N@@H+](C[C@H]1CCOC1)C(C)(C)c1nc2c(cccc2C(N)=O)[nH]1	ZINC000040933173	183148648	/nfs/dbraw/zinc/14/86/48/183148648.db2.gz	VTFZXCNGPJFHHA-LLVKDONJSA-N	1	1	316.405	1.865	1	0		DDAFMO
C[N@H+](C[C@H]1CCOC1)C(C)(C)c1nc2cccc(C(N)=O)c2[nH]1	ZINC000040933173	183148650	/nfs/dbraw/zinc/14/86/50/183148650.db2.gz	VTFZXCNGPJFHHA-LLVKDONJSA-N	1	1	316.405	1.865	1	0		DDAFMO
C[N@@H+](C[C@H]1CCOC1)C(C)(C)c1nc2cccc(C(N)=O)c2[nH]1	ZINC000040933173	183148651	/nfs/dbraw/zinc/14/86/51/183148651.db2.gz	VTFZXCNGPJFHHA-LLVKDONJSA-N	1	1	316.405	1.865	1	0		DDAFMO
COc1cc(C(C)C)c([C@H](O)c2c[nH+]c(N)nc2N)cc1OC	ZINC000040951349	183150408	/nfs/dbraw/zinc/15/04/08/183150408.db2.gz	MXKBJDXIQUUHLJ-AWEZNQCLSA-N	1	1	318.377	1.863	1	0		DDAFMO
COc1ccc2c3c1O[C@@H]1[C@H](O)CC[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000003632816	181042865	/nfs/dbraw/zinc/04/28/65/181042865.db2.gz	RBOXVHNMENFORY-QDQNSEEQSA-N	1	1	301.386	1.725	3	0		DDAFMO
CN1CCC[N@@H+](CCn2ccc3ccc(C(N)=O)cc32)CC1	ZINC000022940013	182343253	/nfs/dbraw/zinc/34/32/53/182343253.db2.gz	OCSRBRSZWWQOPX-UHFFFAOYSA-N	1	1	300.406	1.378	1	0		DDAFMO
C[N@@H+]1CCCN(CCn2ccc3ccc(C(N)=O)cc32)CC1	ZINC000022940013	182343256	/nfs/dbraw/zinc/34/32/56/182343256.db2.gz	OCSRBRSZWWQOPX-UHFFFAOYSA-N	1	1	300.406	1.378	1	0		DDAFMO
C[N@H+]1CCCN(CCn2ccc3ccc(C(N)=O)cc32)CC1	ZINC000022940013	182343259	/nfs/dbraw/zinc/34/32/59/182343259.db2.gz	OCSRBRSZWWQOPX-UHFFFAOYSA-N	1	1	300.406	1.378	1	0		DDAFMO
CCC[C@H](c1nnnn1Cc1cccs1)N1CC[NH+](C)CC1	ZINC000019501954	182126286	/nfs/dbraw/zinc/12/62/86/182126286.db2.gz	DXQSAJLJUAFEPH-CQSZACIVSA-N	1	1	320.466	1.872	3	0		DDAFMO
CCCCn1nnnc1[C@H](c1ccccc1)N1CC[NH+](C)CC1	ZINC000095566892	185380340	/nfs/dbraw/zinc/38/03/40/185380340.db2.gz	DYXYYUZGFSEVLH-INIZCTEOSA-N	1	1	314.437	1.810	3	0		DDAFMO
CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C1=O)[C@@H]34	ZINC000039156993	560081937	/nfs/dbraw/zinc/08/19/37/560081937.db2.gz	HZLPPNUEKCCNEJ-GCSSGZNBSA-N	1	1	306.406	1.413	1	0	biogenic,in-vitro	DDAFMO
C[NH+]1CCN(C(=O)c2ccc(-n3cnc4cccnc43)cc2)CC1	ZINC000006900676	181403551	/nfs/dbraw/zinc/40/35/51/181403551.db2.gz	MOXQNTLOMZMYAF-UHFFFAOYSA-N	1	1	321.384	1.808	1	0		DDAFMO
COc1ncccc1C[N@H+]1C[C@H]2COC[C@@]2(COCC2CC2)C1	ZINC000299841866	257103518	/nfs/dbraw/zinc/10/35/18/257103518.db2.gz	AOBBPMWLCORBCL-WMZOPIPTSA-N	1	1	318.417	1.965	1	0		DDAFMO
Nc1[nH]cc(CC=CNC(=O)c2cc(Br)c[nH]2)[nH+]1	ZINC000095561064	185379943	/nfs/dbraw/zinc/37/99/43/185379943.db2.gz	ASKJEJSMLJPBCC-HNQUOIGGSA-N	1	1	310.155	1.569	1	0		DDAFMO
CCN(CC)C[C@H](Cn1cncn1)[NH2+]Cc1ccc(OC)cc1	ZINC000066078334	184387545	/nfs/dbraw/zinc/38/75/45/184387545.db2.gz	XNHMCMLVSHWOSP-MRXNPFEDSA-N	1	1	317.437	1.787	1	0		DDAFMO
Cn1nc(-c2ccc(N3CC[N@H+]4CCC[C@H]4C3)cc2)ccc1=O	ZINC000072179608	191071974	/nfs/dbraw/zinc/07/19/74/191071974.db2.gz	JFOUZFDYWOEXQS-INIZCTEOSA-N	1	1	310.401	1.732	1	0		DDAFMO
CN1CC[C@]2(C[N@@H+](C[C@H]3CCOC3)C[C@@H]2c2ccccc2)C1=O	ZINC000299842455	257103950	/nfs/dbraw/zinc/10/39/50/257103950.db2.gz	GNODWKICYOOTND-SZVBFZGTSA-N	1	1	314.429	1.971	1	0		DDAFMO
CC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C1=O)[C@@H]34	ZINC000059588050	560082467	/nfs/dbraw/zinc/08/24/67/560082467.db2.gz	HZLPPNUEKCCNEJ-OTJKEOIZSA-N	1	1	306.406	1.413	1	0	biogenic,in-vitro	DDAFMO
CCCCn1nnnc1[C@@H](c1ccccc1)N1CC[NH+](C)CC1	ZINC000095566891	185380322	/nfs/dbraw/zinc/38/03/22/185380322.db2.gz	DYXYYUZGFSEVLH-MRXNPFEDSA-N	1	1	314.437	1.810	3	0		DDAFMO
C[N@@H+]1C[C@H]2CN(C(=O)c3nc4c(ccc(F)c4F)[nH]3)C[C@H]2C1	ZINC000073165190	191288464	/nfs/dbraw/zinc/28/84/64/191288464.db2.gz	KAZMUPAZDCLXBU-DTORHVGOSA-N	1	1	306.316	1.475	1	0		DDAFMO
C[C@H]1C[C@@H]([C@@H]2CC[C@H]3[C@@H]4[C@@H](CCC[N@H+]32)OC(=O)[C@H]4C)OC1=O	ZINC000033833812	560088000	/nfs/dbraw/zinc/08/80/00/560088000.db2.gz	HTLBMAZNGBFLEY-FICWEOCZSA-N	1	1	307.390	1.743	1	0	biogenic,in-vitro	DDAFMO
COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@@H](C2)[N@@H+](C)CC[C@]314	ZINC000000020238	560176820	/nfs/dbraw/zinc/17/68/20/560176820.db2.gz	BRUQQQPBMZOVGD-ZSGPHXLJSA-N	1	1	315.369	1.048	1	0	in-vitro	DDAFMO
CC[NH+]1CCN(C(=O)c2cnc3cc(C(C)=O)[nH]c3c2)CC1	ZINC000072323695	191121604	/nfs/dbraw/zinc/12/16/04/191121604.db2.gz	CTAZHMRJJBCHLR-UHFFFAOYSA-N	1	1	300.362	1.543	2	0		DDAFMO
CNS(=O)(=O)CCc1ccccc1[C@@H]1Cc2[nH+]ccn2C1	ZINC000040895637	183147146	/nfs/dbraw/zinc/14/71/46/183147146.db2.gz	FQZYLYAFBBAGRL-CYBMUJFWSA-N	1	1	305.403	1.315	1	0		DDAFMO
[NH3+]C1(Cc2ccccc2)CCN(c2ncnc3[nH]cnc32)CC1	ZINC000096911009	185390890	/nfs/dbraw/zinc/39/08/90/185390890.db2.gz	BPHMCWBHHGRCKT-UHFFFAOYSA-N	1	1	308.389	1.893	1	0		DDAFMO
Nc1c2[nH]cnc2c(C(=O)N[C@@H]2C[NH+]3CCC2CC3)cc1Cl	ZINC000005491124	181249477	/nfs/dbraw/zinc/24/94/77/181249477.db2.gz	DQYCUWJWSIVSKC-LLVKDONJSA-N	1	1	319.796	1.623	1	0		DDAFMO
CCC[C@@H](c1nnnn1Cc1cccs1)N1CC[NH+](C)CC1	ZINC000019501955	182126049	/nfs/dbraw/zinc/12/60/49/182126049.db2.gz	DXQSAJLJUAFEPH-AWEZNQCLSA-N	1	1	320.466	1.872	3	0		DDAFMO
OCC[C@@H]1CN(Cc2ccon2)CC[N@H+]1Cc1ccccc1	ZINC000022932963	182342159	/nfs/dbraw/zinc/34/21/59/182342159.db2.gz	PCLJRUFFIAQPFH-QGZVFWFLSA-N	1	1	301.390	1.743	3	0		DDAFMO
[NH2+]=C1N[C@H](CCNC(=O)c2ccoc2)Nc2c(F)ccc(F)c21	ZINC000039187979	183014758	/nfs/dbraw/zinc/01/47/58/183014758.db2.gz	BOAUWUUBSXECNL-LLVKDONJSA-N	1	1	320.299	1.835	1	0	in-vivo	DDAFMO
CC(C)[N@H+]1CCN(Cc2cccc3c2OCO3)C[C@@H]1CCO	ZINC000022932808	182342827	/nfs/dbraw/zinc/34/28/27/182342827.db2.gz	JZJABVVKKRBBFY-HNNXBMFYSA-N	1	1	306.406	1.692	3	0		DDAFMO
COc1cc2c(cc1O)[C@H]1[C@H]3C(=C[C@H](OC)[C@H]1O)CC[N@H+]3C2	ZINC000033830090	560088876	/nfs/dbraw/zinc/08/88/76/560088876.db2.gz	KJPYARWZKKTTBA-MWDXBVQZSA-N	1	1	303.358	1.388	1	0	biogenic,in-vitro	DDAFMO
CCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000253636118	257104600	/nfs/dbraw/zinc/10/46/00/257104600.db2.gz	OGDVEMNWJVYAJL-RVJFBUOYSA-N	1	1	313.397	1.891	1	0		DDAFMO
CO[C@H]1C[C@]23C(=C[C@@H]1O)CC[N@H+]2CCc1cc2c(cc13)OCO2	ZINC000015204081	571735266	/nfs/dbraw/zinc/73/52/66/571735266.db2.gz	ZIAIDGYDHGYWBH-JCGIZDLHSA-N	1	1	315.369	1.578	1	0	endogenous,in-man	DDAFMO
C[C@H](c1ccccc1)n1cncc1C(=O)NN1CC[NH+](C)CC1	ZINC000005503553	181250402	/nfs/dbraw/zinc/25/04/02/181250402.db2.gz	OPDHBNHWHZEPBM-CQSZACIVSA-N	1	1	313.405	1.385	1	0		DDAFMO
CC[NH+]1CCN(C(=O)NCc2noc3ccc(C)cc23)CC1	ZINC000021528023	182279256	/nfs/dbraw/zinc/27/92/56/182279256.db2.gz	NLALVXBFLISUBY-UHFFFAOYSA-N	1	1	302.378	1.983	1	0		DDAFMO
Cc1cc(C)cc(S(=O)(=O)NCCCc2c[nH]c(N)[nH+]2)c1	ZINC000043015170	183327477	/nfs/dbraw/zinc/32/74/77/183327477.db2.gz	NMMOLOSEWJZCJX-UHFFFAOYSA-N	1	1	308.407	1.520	1	0		DDAFMO
c1cncc(OC[C@@]23COC[C@@H]2C[N@H+](C2CCOCC2)C3)c1	ZINC000299842072	257103534	/nfs/dbraw/zinc/10/35/34/257103534.db2.gz	CMTKQGDVKMPADY-WMLDXEAASA-N	1	1	304.390	1.588	1	0		DDAFMO
COCC[N@H+]1CC[C@H]2CN(Cc3cccnc3OC)C[C@@H]2C1	ZINC000299841924	257103910	/nfs/dbraw/zinc/10/39/10/257103910.db2.gz	BQNJSYDHEWCXKJ-HOCLYGCPSA-N	1	1	305.422	1.490	1	0		DDAFMO
C[N@H+]1CC[C@@H]2C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	ZINC000096909157	185390943	/nfs/dbraw/zinc/39/09/43/185390943.db2.gz	ATGABXDKTMWXAQ-MGRBZGILSA-N	1	1	317.341	1.123	1	0		DDAFMO
CO[C@H]1[C@@H]2c3cc4c(cc3CC[N@@H+]3CCC[C@]23C[C@@H]1O)OCO4	ZINC000095912403	560057171	/nfs/dbraw/zinc/05/71/71/560057171.db2.gz	KJQLCOYWBFUGEH-RUGDWHBFSA-N	1	1	317.385	1.669	1	0	biogenic,in-vitro	DDAFMO
C[NH+]1CCN(c2nc(N)nc3c2oc2ccc(F)c(F)c23)CC1	ZINC000073196913	191290165	/nfs/dbraw/zinc/29/01/65/191290165.db2.gz	RDJXOPPGJBPNKW-UHFFFAOYSA-N	1	1	319.315	1.988	1	0		DDAFMO
OCC[C@@H]1CN(CCCn2cccn2)CC[N@H+]1C1CCCCC1	ZINC000022932521	182341946	/nfs/dbraw/zinc/34/19/46/182341946.db2.gz	AKAYIMHOINNTSP-GOSISDBHSA-N	1	1	320.481	1.975	3	0		DDAFMO
Cn1cc(CN2CCO[C@H]3C[N@H+](C4CCCC4)C[C@@H]3C2)cn1	ZINC000299842075	257103921	/nfs/dbraw/zinc/10/39/21/257103921.db2.gz	COIBOYJLJLBDQY-RDJZCZTQSA-N	1	1	304.438	1.495	1	0		DDAFMO
C[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C)[C@@H](O5)[C@H]1O	ZINC000096910738	185390923	/nfs/dbraw/zinc/39/09/23/185390923.db2.gz	DSQWJPSUVUVXPZ-CHBFXNIQSA-N	1	1	301.386	1.668	1	0		DDAFMO
C[NH+]1CCN(c2nc(N)nc3c2oc2cccc(F)c23)CC1	ZINC000073158491	191286222	/nfs/dbraw/zinc/28/62/22/191286222.db2.gz	PSGCWUIVQUUBAA-UHFFFAOYSA-N	1	1	301.325	1.849	1	0		DDAFMO
C[N@H+]1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@H]3[C@H]21)OCO5	ZINC000082230078	185174399	/nfs/dbraw/zinc/17/43/99/185174399.db2.gz	DGQPIOQRPAGNGB-MEYUZBJRSA-N	1	1	315.325	1.043	1	0		DDAFMO
Cn1cc(CN2C[C@H]3C[N@@H+](Cc4ccoc4)CCO[C@@H]3C2)cn1	ZINC000299842497	257103436	/nfs/dbraw/zinc/10/34/36/257103436.db2.gz	HESJDIKOEGSCQA-IAGOWNOFSA-N	1	1	316.405	1.346	1	0		DDAFMO
Cn1cc(C[N@@H+]2C[C@H]3CN(Cc4ccoc4)CCO[C@@H]3C2)cn1	ZINC000299842497	257103438	/nfs/dbraw/zinc/10/34/38/257103438.db2.gz	HESJDIKOEGSCQA-IAGOWNOFSA-N	1	1	316.405	1.346	1	0		DDAFMO
Cn1cc(C[N@H+]2C[C@H]3CN(Cc4ccoc4)CCO[C@@H]3C2)cn1	ZINC000299842497	257103439	/nfs/dbraw/zinc/10/34/39/257103439.db2.gz	HESJDIKOEGSCQA-IAGOWNOFSA-N	1	1	316.405	1.346	1	0		DDAFMO
C[N@H+]1C[C@H]2CC[C@@H]1[C@@H](CNC(=O)c1ccc3c(c1)OCCO3)C2	ZINC000195524253	201398759	/nfs/dbraw/zinc/39/87/59/201398759.db2.gz	VCDZUAVSLFMEGP-NWANDNLSSA-N	1	1	316.401	1.918	1	0		DDAFMO
COCOC[C@H]1CCCN1C[N@H+]1CCC[C@H]1COCOC	ZINC000019319865	182115233	/nfs/dbraw/zinc/11/52/33/182115233.db2.gz	KCAAXPAGXUXNTG-GASCZTMLSA-N	1	1	302.415	1.114	1	0		DDAFMO
COCOC[C@H]1CCC[N@H+]1CN1CCC[C@H]1COCOC	ZINC000019319865	182115234	/nfs/dbraw/zinc/11/52/34/182115234.db2.gz	KCAAXPAGXUXNTG-GASCZTMLSA-N	1	1	302.415	1.114	1	0		DDAFMO
COCOC[C@H]1CCC[N@@H+]1CN1CCC[C@H]1COCOC	ZINC000019319865	182115236	/nfs/dbraw/zinc/11/52/36/182115236.db2.gz	KCAAXPAGXUXNTG-GASCZTMLSA-N	1	1	302.415	1.114	1	0		DDAFMO
O=c1[nH]c2cc(CNCC[NH+]3CCCC3)ccc2n2cccc12	ZINC000042989234	183326359	/nfs/dbraw/zinc/32/63/59/183326359.db2.gz	XPSAWMZPZSEDQE-UHFFFAOYSA-N	1	1	310.401	1.966	1	0		DDAFMO
COc1ccccc1C(=O)NC(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2C	ZINC000013454191	181852396	/nfs/dbraw/zinc/85/23/96/181852396.db2.gz	YLGAOUFRHZAQND-YHWZYXNKSA-N	1	1	317.389	1.760	1	0		DDAFMO
OCC[C@H]1CN(Cc2ccon2)CC[N@H+]1Cc1ccccc1	ZINC000022932965	182342599	/nfs/dbraw/zinc/34/25/99/182342599.db2.gz	PCLJRUFFIAQPFH-KRWDZBQOSA-N	1	1	301.390	1.743	3	0		DDAFMO
COCCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1ccc(OC)cc1	ZINC000299841834	257103575	/nfs/dbraw/zinc/10/35/75/257103575.db2.gz	ZUQLXIZWLHPRFF-JKSUJKDBSA-N	1	1	304.390	1.517	1	0		DDAFMO
COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(O)[C@@H](C2)[N@@H+](C)CC[C@]314	ZINC000002020084	560185802	/nfs/dbraw/zinc/18/58/02/560185802.db2.gz	BRUQQQPBMZOVGD-QCSYZSNVSA-N	1	1	315.369	1.048	1	0	in-vitro	DDAFMO
O=S1(=O)NCCN1C[C@@H]1CCC[N@@H+](Cc2ccccc2)C1	ZINC000072123358	191041426	/nfs/dbraw/zinc/04/14/26/191041426.db2.gz	RLQKQEJIMTUAPD-OAHLLOKOSA-N	1	1	309.435	1.049	1	0		DDAFMO
CO[C@H]1C[C@@]23C(=C[C@@H]1O)CC[N@H+]2CCc1cc2c(cc13)OCO2	ZINC000015204085	571735233	/nfs/dbraw/zinc/73/52/33/571735233.db2.gz	ZIAIDGYDHGYWBH-WBAXXEDZSA-N	1	1	315.369	1.578	1	0	endogenous,in-man	DDAFMO
CO[C@@H]1C[C@]23C(=C[C@@H]1O)CC[N@H+]2CCc1cc2c(cc13)OCO2	ZINC000015204080	571735311	/nfs/dbraw/zinc/73/53/11/571735311.db2.gz	ZIAIDGYDHGYWBH-BMGDILEWSA-N	1	1	315.369	1.578	1	0	endogenous,in-man	DDAFMO