smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCO3)cn1)S(=O)(=O)c1ccc2c(c1)CCO2	ZINC000001033778	551598571	/nfs/dbraw/zinc/59/85/71/551598571.db2.gz	QYRSSFZTAFSHPR-UHFFFAOYSA-N	-1	1	515.569	2.494	50	0		KEAAMM
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC	ZINC000002130602	551772688	/nfs/dbraw/zinc/77/26/88/551772688.db2.gz	PXJBKSHAMFYIAA-OZLNXOMTSA-N	-1	1	541.988	2.494	50	0	biogenic	KEAAMM
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC	ZINC000002130603	551772668	/nfs/dbraw/zinc/77/26/68/551772668.db2.gz	PXJBKSHAMFYIAA-RLLIMONSSA-N	-1	1	541.988	2.494	50	0	biogenic	KEAAMM
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC	ZINC000002130605	551772633	/nfs/dbraw/zinc/77/26/33/551772633.db2.gz	PXJBKSHAMFYIAA-DVVWYOFYSA-N	-1	1	541.988	2.494	50	0	biogenic	KEAAMM
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC	ZINC000002130606	551772637	/nfs/dbraw/zinc/77/26/37/551772637.db2.gz	PXJBKSHAMFYIAA-WTLLVQHOSA-N	-1	1	541.988	2.494	50	0	biogenic	KEAAMM
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3c2ccc(Cl)c3C)cc1OC	ZINC000002131475	551772856	/nfs/dbraw/zinc/77/28/56/551772856.db2.gz	FLMSSJXAFALJRO-OZLNXOMTSA-N	-1	1	541.988	2.494	50	0	biogenic	KEAAMM
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@]32C(=O)Nc3c2ccc(Cl)c3C)cc1OC	ZINC000002131477	551772835	/nfs/dbraw/zinc/77/28/35/551772835.db2.gz	FLMSSJXAFALJRO-RLLIMONSSA-N	-1	1	541.988	2.494	50	0	biogenic	KEAAMM
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3c2ccc(Cl)c3C)cc1OC	ZINC000002131479	551772880	/nfs/dbraw/zinc/77/28/80/551772880.db2.gz	FLMSSJXAFALJRO-DVVWYOFYSA-N	-1	1	541.988	2.494	50	0	biogenic	KEAAMM
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@]32C(=O)Nc3c2ccc(Cl)c3C)cc1OC	ZINC000002131481	551772894	/nfs/dbraw/zinc/77/28/94/551772894.db2.gz	FLMSSJXAFALJRO-WTLLVQHOSA-N	-1	1	541.988	2.494	50	0	biogenic	KEAAMM
COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=O)n(-c2ccc(I)cc2)c1[O-]	ZINC000002268254	551804674	/nfs/dbraw/zinc/80/46/74/551804674.db2.gz	PKTJGGURKIYKQK-OAHLLOKOSA-N	-1	1	522.251	2.113	50	0		KEAAMM
COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[nH]c(=O)n(-c2ccc(I)cc2)c1[O-]	ZINC000002268255	551804667	/nfs/dbraw/zinc/80/46/67/551804667.db2.gz	PKTJGGURKIYKQK-HNNXBMFYSA-N	-1	1	522.251	2.113	50	0		KEAAMM
O=S(=O)([N-]NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1	ZINC000002855812	552202225	/nfs/dbraw/zinc/20/22/25/552202225.db2.gz	CUKWNEIPILAKJK-UHFFFAOYSA-N	-1	1	543.450	2.220	50	0		KEAAMM
CC(C)c1ccccc1NC(=O)COC(=O)Cc1[nH]c2c(c1[O-])c(=O)n(C)c(=O)n2Cc1ccccc1	ZINC000003317516	552354424	/nfs/dbraw/zinc/35/44/24/552354424.db2.gz	AHJNYDOARNFWPK-FQEVSTJZSA-N	-1	1	504.543	2.268	50	0		KEAAMM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NC(=O)NCc1ccccc1	ZINC000003336657	552361321	/nfs/dbraw/zinc/36/13/21/552361321.db2.gz	KGRFCPHCIUDCQR-UHFFFAOYSA-N	-1	1	525.539	2.441	50	0		KEAAMM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCc1ccc2c(c1)OCO2	ZINC000003361581	552371441	/nfs/dbraw/zinc/37/14/41/552371441.db2.gz	YKXLETHKPZHGBW-UHFFFAOYSA-N	-1	1	526.523	2.461	50	0		KEAAMM
CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1	ZINC000003419749	552383405	/nfs/dbraw/zinc/38/34/05/552383405.db2.gz	JJYRHTLASIDFER-UHFFFAOYSA-N	-1	1	575.621	2.304	50	0		KEAAMM
O=C(COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)N1CCN(C(=O)c2ccco2)CC1	ZINC000003530054	552390981	/nfs/dbraw/zinc/39/09/81/552390981.db2.gz	LEEFNOSHLGJRPX-UHFFFAOYSA-N	-1	1	515.519	2.361	50	0		KEAAMM
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]	ZINC000004096405	552436183	/nfs/dbraw/zinc/43/61/83/552436183.db2.gz	DWIHCEZUWCRUES-IRXDYDNUSA-N	-1	1	622.197	2.461	50	0	in-vitro	KEAAMM
COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2=O)cc1OC	ZINC000006181020	552561351	/nfs/dbraw/zinc/56/13/51/552561351.db2.gz	SJZPEWZPVAVKAO-UHFFFAOYSA-N	-1	1	557.625	2.045	50	0		KEAAMM
COc1ccc(Cl)cc1N(C)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1	ZINC000006181279	552561582	/nfs/dbraw/zinc/56/15/82/552561582.db2.gz	FQZBYKMXRZQQIY-UHFFFAOYSA-N	-1	1	535.022	2.077	50	0		KEAAMM
COC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1=O)OC	ZINC000006296743	552579376	/nfs/dbraw/zinc/57/93/76/552579376.db2.gz	NGQODBZOTHDPRU-UHFFFAOYSA-N	-1	1	524.393	2.464	50	0		KEAAMM
COc1cc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)ccc1O	ZINC000009335039	553243459	/nfs/dbraw/zinc/24/34/59/553243459.db2.gz	IFPFIAKDQXKXEA-UHFFFAOYSA-N	-1	1	502.574	2.097	50	0		KEAAMM
CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4ccc(F)cc4)cc3c2=O)CC1	ZINC000009490572	553273900	/nfs/dbraw/zinc/27/39/00/553273900.db2.gz	QNDXWAUCCGBPNA-UHFFFAOYSA-N	-1	1	516.551	2.407	50	0		KEAAMM
Cn1c2cc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)c(N3CCCCC3)cc2n(C)c(=O)c1=O	ZINC000009686028	553297424	/nfs/dbraw/zinc/29/74/24/553297424.db2.gz	AUABQNRCQJJJRB-UHFFFAOYSA-N	-1	1	511.604	2.155	50	0		KEAAMM
Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=S)n3Cc2ccccc2)cc1	ZINC000012376611	553361457	/nfs/dbraw/zinc/36/14/57/553361457.db2.gz	YWUMFFRDAWTLPT-LJQANCHMSA-N	-1	1	511.507	2.225	50	0		KEAAMM
Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=S)n3Cc2ccccc2)cc1	ZINC000012376612	553361449	/nfs/dbraw/zinc/36/14/49/553361449.db2.gz	YWUMFFRDAWTLPT-IBGZPJMESA-N	-1	1	511.507	2.225	50	0		KEAAMM
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-]	ZINC000012563474	553395793	/nfs/dbraw/zinc/39/57/93/553395793.db2.gz	HOFYNIISRCGQGD-UHFFFAOYSA-N	-1	1	523.633	2.148	50	0		KEAAMM
O=C(CSc1nnc2sc3ccccc3n12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-]	ZINC000012563584	553395805	/nfs/dbraw/zinc/39/58/05/553395805.db2.gz	ABFFRKNXGYBADW-UHFFFAOYSA-N	-1	1	505.603	2.401	50	0		KEAAMM
CCCc1cc(=O)[n-]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N(CC)CC)n1	ZINC000012603907	553402216	/nfs/dbraw/zinc/40/22/16/553402216.db2.gz	HPJKNBSEIPTOLZ-UHFFFAOYSA-N	-1	1	523.681	2.320	50	0		KEAAMM
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c(C)c1	ZINC000012658175	553411162	/nfs/dbraw/zinc/41/11/62/553411162.db2.gz	KOYKISMFUXFACU-UHFFFAOYSA-N	-1	1	509.650	2.270	50	0		KEAAMM
COc1ccc(CCn2c(=O)[nH]c([O-])c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(C)=O)c2=O)cc1OC	ZINC000012661575	553412421	/nfs/dbraw/zinc/41/24/21/553412421.db2.gz	UYNKLYCUFZZAKN-DEOSSOPVSA-N	-1	1	525.558	2.013	50	0	biogenic	KEAAMM
CCOc1ccccc1N(C)S(=O)(=O)c1ccc2[n-]cc(C(=O)N(CCOC)CCOC)c(=O)c2c1	ZINC000013118824	553449113	/nfs/dbraw/zinc/44/91/13/553449113.db2.gz	VWLUAQVZOLSPAX-UHFFFAOYSA-N	-1	1	517.604	2.487	50	0		KEAAMM
O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1	ZINC000013129839	553451004	/nfs/dbraw/zinc/45/10/04/553451004.db2.gz	HZHPOBJRADMCEQ-FQEVSTJZSA-N	-1	1	507.620	2.252	50	0		KEAAMM
O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1	ZINC000013129840	553451011	/nfs/dbraw/zinc/45/10/11/553451011.db2.gz	HZHPOBJRADMCEQ-HXUWFJFHSA-N	-1	1	507.620	2.252	50	0		KEAAMM
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1	ZINC000013138838	553453819	/nfs/dbraw/zinc/45/38/19/553453819.db2.gz	UQYGTSUHRWFADT-UHFFFAOYSA-N	-1	1	510.638	2.313	50	0		KEAAMM
COc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1OC	ZINC000013764039	553488799	/nfs/dbraw/zinc/48/87/99/553488799.db2.gz	XTILELGSWSNECN-UHFFFAOYSA-N	-1	1	516.601	2.400	50	0		KEAAMM
CCOc1cc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)ccc1O	ZINC000013765621	553488887	/nfs/dbraw/zinc/48/88/87/553488887.db2.gz	IAEAYCHDAFZGIQ-UHFFFAOYSA-N	-1	1	516.601	2.487	50	0		KEAAMM
COc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c(OC)c1	ZINC000013775473	553489803	/nfs/dbraw/zinc/48/98/03/553489803.db2.gz	ISYFCPNBXCWPRV-UHFFFAOYSA-N	-1	1	516.601	2.400	50	0		KEAAMM
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000014360964	553514320	/nfs/dbraw/zinc/51/43/20/553514320.db2.gz	YOTVCRUNGBAQQK-UHFFFAOYSA-N	-1	1	511.622	2.126	50	0		KEAAMM
COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(Br)cc4)c1[O-])N(C)CC3)OCO2	ZINC000020411623	553646572	/nfs/dbraw/zinc/64/65/72/553646572.db2.gz	SWSZBENMAVFENG-QGZVFWFLSA-N	-1	1	502.321	2.309	50	0	biogenic	KEAAMM
COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(Br)cc4)c1[O-])N(C)CC3)OCO2	ZINC000020411625	553646517	/nfs/dbraw/zinc/64/65/17/553646517.db2.gz	SWSZBENMAVFENG-KRWDZBQOSA-N	-1	1	502.321	2.309	50	0	biogenic	KEAAMM
CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1	ZINC000020677365	553687702	/nfs/dbraw/zinc/68/77/02/553687702.db2.gz	CKCZQWXZASJXOH-UHFFFAOYSA-N	-1	1	504.996	2.069	50	0		KEAAMM
COc1ccc(NC(=O)CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1	ZINC000024764315	553791798	/nfs/dbraw/zinc/79/17/98/553791798.db2.gz	ODGAJCAOEMEAID-UHFFFAOYSA-N	-1	1	509.544	2.376	50	0		KEAAMM
O=C(C=C1SC(=O)[N-]C1=O)Oc1ccc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=S)cc1	ZINC000027642130	1066355486	/nfs/dbraw/zinc/35/54/86/1066355486.db2.gz	VHTQHVWKTVGBNT-ODSHWVGSSA-N	-1	1	508.541	2.326	50	0		KEAAMM
O=C(C=C1SC(=O)[N-]C1=O)Oc1ccccc1C=NNC(=O)Cn1ncn(-c2ccccc2)c1=S	ZINC000027642137	1066355457	/nfs/dbraw/zinc/35/54/57/1066355457.db2.gz	ZDEOMKZZESSWRD-ODSHWVGSSA-N	-1	1	508.541	2.326	50	0		KEAAMM
COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)[nH]c3c2cc1OC	ZINC000029749269	553851599	/nfs/dbraw/zinc/85/15/99/553851599.db2.gz	KEEMMOAIUKHRFX-GOSISDBHSA-N	-1	1	551.625	2.225	50	0		KEAAMM
COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)[nH]c3c2cc1OC	ZINC000029749271	553851674	/nfs/dbraw/zinc/85/16/74/553851674.db2.gz	KEEMMOAIUKHRFX-SFHVURJKSA-N	-1	1	551.625	2.225	50	0		KEAAMM
COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)c2=O	ZINC000032959227	553881980	/nfs/dbraw/zinc/88/19/80/553881980.db2.gz	LNOATTIBRFMIEL-UHFFFAOYSA-N	-1	1	523.659	2.417	50	0		KEAAMM
COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)NCCCN1CCN(c3ccc(F)cc3)CC1)c2=O	ZINC000032959241	553881888	/nfs/dbraw/zinc/88/18/88/553881888.db2.gz	PWVFFJKSSAIFKY-UHFFFAOYSA-N	-1	1	527.622	2.330	50	0		KEAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@@H](CC(C)C)NC(N)=O)ccc2N2CCOCC2)cc1	ZINC000032999901	553887684	/nfs/dbraw/zinc/88/76/84/553887684.db2.gz	NBCLWKWNAXKWCF-HXUWFJFHSA-N	-1	1	519.624	2.354	50	0		KEAAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H](CC(C)C)NC(N)=O)ccc2N2CCOCC2)cc1	ZINC000032999902	553887975	/nfs/dbraw/zinc/88/79/75/553887975.db2.gz	NBCLWKWNAXKWCF-FQEVSTJZSA-N	-1	1	519.624	2.354	50	0		KEAAMM
CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cc3c2=O)CC1	ZINC000033358210	553953626	/nfs/dbraw/zinc/95/36/26/553953626.db2.gz	DWTWEGCGYLAFCB-UHFFFAOYSA-N	-1	1	571.631	2.092	50	0		KEAAMM
Cn1c2ccc(S(=O)(=O)[N-]c3cc4c(cc3NCc3ccccc3)n(C)c(=O)n4C)cc2n(C)c1=O	ZINC000035534774	554058208	/nfs/dbraw/zinc/05/82/08/554058208.db2.gz	MVYQVRDYHIDPMR-UHFFFAOYSA-N	-1	1	506.588	2.480	50	0		KEAAMM
COC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[n-]2)cc1	ZINC000038139076	554258917	/nfs/dbraw/zinc/25/89/17/554258917.db2.gz	VCBAUPXIQAFEBZ-UHFFFAOYSA-N	-1	1	522.337	2.477	50	0		KEAAMM
C[C@H](NC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1)c1ccc(S(N)(=O)=O)cc1	ZINC000038140455	554263609	/nfs/dbraw/zinc/26/36/09/554263609.db2.gz	FPFRNHJWBOUVPR-MGPUTAFESA-N	-1	1	529.644	2.247	50	0		KEAAMM
C[C@@H](NC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1)c1ccc(S(N)(=O)=O)cc1	ZINC000038140456	554263693	/nfs/dbraw/zinc/26/36/93/554263693.db2.gz	FPFRNHJWBOUVPR-FOIQADDNSA-N	-1	1	529.644	2.247	50	0		KEAAMM
C[C@H](NC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1)c1ccc(S(N)(=O)=O)cc1	ZINC000038140457	554263625	/nfs/dbraw/zinc/26/36/25/554263625.db2.gz	FPFRNHJWBOUVPR-YWZLYKJASA-N	-1	1	529.644	2.247	50	0		KEAAMM
C[C@@H](NC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1)c1ccc(S(N)(=O)=O)cc1	ZINC000038140458	554263576	/nfs/dbraw/zinc/26/35/76/554263576.db2.gz	FPFRNHJWBOUVPR-QRWLVFNGSA-N	-1	1	529.644	2.247	50	0		KEAAMM
CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1	ZINC000038150036	554271239	/nfs/dbraw/zinc/27/12/39/554271239.db2.gz	VZRIFBCCXIOXCW-UHFFFAOYSA-N	-1	1	549.447	2.178	50	0		KEAAMM
COc1cc(Cc2ccc(NC(=O)CSc3nc(N)cc(=O)[nH]3)c(OC)c2)ccc1NC(=O)CSc1nc(N)cc(=O)[n-]1	ZINC000059211900	554385422	/nfs/dbraw/zinc/38/54/22/554385422.db2.gz	GDGMRNQAONXADS-UHFFFAOYSA-N	-1	1	624.705	2.087	50	0		KEAAMM
CCc1c(O)cc([O-])c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC	ZINC000068202727	554538515	/nfs/dbraw/zinc/53/85/15/554538515.db2.gz	VFUXSYAXEKYYMB-UHFFFAOYSA-N	-1	1	574.671	2.275	50	0	in-vitro	KEAAMM
COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(I)cc4)c1[O-])N(C)CC3)OCO2	ZINC000070681049	553604962	/nfs/dbraw/zinc/60/49/62/553604962.db2.gz	MOUGDLHBEBZJOR-QGZVFWFLSA-N	-1	1	549.321	2.151	50	0	biogenic	KEAAMM
COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(I)cc4)c1[O-])N(C)CC3)OCO2	ZINC000070681050	553604903	/nfs/dbraw/zinc/60/49/03/553604903.db2.gz	MOUGDLHBEBZJOR-KRWDZBQOSA-N	-1	1	549.321	2.151	50	0	biogenic	KEAAMM
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000085893593	553690657	/nfs/dbraw/zinc/69/06/57/553690657.db2.gz	KRVIIMWSCXORIQ-NHKHRBQYSA-N	-1	1	786.839	2.407	50	0	biogenic	KEAAMM
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1cc2occ(-c3ccc4c(c3)OCCO4)c([O-])c-2c(=O)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000085893593	553690654	/nfs/dbraw/zinc/69/06/54/553690654.db2.gz	KRVIIMWSCXORIQ-NHKHRBQYSA-N	-1	1	786.839	2.407	50	0	biogenic	KEAAMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000085911544	553692309	/nfs/dbraw/zinc/69/23/09/553692309.db2.gz	KRVIIMWSCXORIQ-ZGIBFIJWSA-N	-1	1	786.839	2.407	50	0	biogenic	KEAAMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc2occ(-c3ccc4c(c3)OCCO4)c([O-])c-2c(=O)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000085911544	553692306	/nfs/dbraw/zinc/69/23/06/553692306.db2.gz	KRVIIMWSCXORIQ-ZGIBFIJWSA-N	-1	1	786.839	2.407	50	0	biogenic	KEAAMM
COc1cc(OC)c(C(c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1OC	ZINC000097949812	553803508	/nfs/dbraw/zinc/80/35/08/553803508.db2.gz	BKWICXKUQNFRQZ-UHFFFAOYSA-N	-1	1	546.627	2.409	50	0		KEAAMM
COc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c(OC)c1OC	ZINC000097950367	553804061	/nfs/dbraw/zinc/80/40/61/553804061.db2.gz	CZGCCYSBXZUKMR-UHFFFAOYSA-N	-1	1	546.627	2.409	50	0		KEAAMM
CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=S)n3Cc2ccco2)cc1	ZINC000100186905	554243045	/nfs/dbraw/zinc/24/30/45/554243045.db2.gz	RYQMKWAJISJOTR-LJQANCHMSA-N	-1	1	543.505	2.194	50	0		KEAAMM
CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=S)n3Cc2ccco2)cc1	ZINC000100186911	554243055	/nfs/dbraw/zinc/24/30/55/554243055.db2.gz	RYQMKWAJISJOTR-IBGZPJMESA-N	-1	1	543.505	2.194	50	0		KEAAMM
COc1ccc(CCn2c(=O)[nH]c([O-])c([C@H]3c4cc(OC)c(OC)cc4CCN3C(C)=O)c2=O)cc1OC	ZINC000100749908	554465942	/nfs/dbraw/zinc/46/59/42/554465942.db2.gz	UYNKLYCUFZZAKN-XMMPIXPASA-N	-1	1	525.558	2.013	50	0	biogenic	KEAAMM
CCOC(=O)c1oc2ccc(S(=O)(=O)[N-]c3cc4c(cc3N3CCOCC3)n(C)c(=O)c(=O)n4C)cc2c1C	ZINC000101096710	554584686	/nfs/dbraw/zinc/58/46/86/554584686.db2.gz	NJZZSLIBWRZTKN-UHFFFAOYSA-N	-1	1	556.597	2.106	50	0		KEAAMM
O=c1[nH]c([O-])c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(Cc4ccccc4)c(=O)c32)c(=O)n1Cc1ccccc1	ZINC000101268509	554700006	/nfs/dbraw/zinc/70/00/06/554700006.db2.gz	CXRPWSQDPSCOTB-NRFANRHFSA-N	-1	1	522.517	2.475	50	0		KEAAMM
O=c1[nH]c([O-])c([C@H]2c3ccccc3Oc3[nH]c(=O)n(Cc4ccccc4)c(=O)c32)c(=O)n1Cc1ccccc1	ZINC000101268512	554700047	/nfs/dbraw/zinc/70/00/47/554700047.db2.gz	CXRPWSQDPSCOTB-OAQYLSRUSA-N	-1	1	522.517	2.475	50	0		KEAAMM
CC(C)(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000101772308	554837611	/nfs/dbraw/zinc/83/76/11/554837611.db2.gz	SYQAGBDBMSEQAC-MYKRZTLLSA-N	-1	1	599.688	2.178	50	0		KEAAMM
NS(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)cc1	ZINC000102911283	555142967	/nfs/dbraw/zinc/14/29/67/555142967.db2.gz	LODCTXIQWMVIEX-HXUWFJFHSA-N	-1	1	529.644	2.077	50	0		KEAAMM
NS(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)cc1	ZINC000102911286	555143000	/nfs/dbraw/zinc/14/30/00/555143000.db2.gz	LODCTXIQWMVIEX-FQEVSTJZSA-N	-1	1	529.644	2.077	50	0		KEAAMM
CC(C)c1ccccc1NC(=O)COC(=O)Cc1[nH]c2c(c1[O-])c(=O)n(C)c(=O)n2Cc1ccccc1	ZINC000102925854	555150205	/nfs/dbraw/zinc/15/02/05/555150205.db2.gz	AHJNYDOARNFWPK-HXUWFJFHSA-N	-1	1	504.543	2.268	50	0		KEAAMM
O=C(/C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-]	ZINC000102938316	1066218713	/nfs/dbraw/zinc/21/87/13/1066218713.db2.gz	WAHQOJJQCYYNCB-WDZFZDKYSA-N	-1	1	535.644	2.240	50	0		KEAAMM
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-]	ZINC000102938318	555166549	/nfs/dbraw/zinc/16/65/49/555166549.db2.gz	WAHQOJJQCYYNCB-IZZDOVSWSA-N	-1	1	535.644	2.240	50	0		KEAAMM
CC(=O)OC[C@@H]1O[C@H](N2CCc3cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000103009227	555205464	/nfs/dbraw/zinc/20/54/64/555205464.db2.gz	GBQHRAGPKCIDLC-POHUPDAJSA-N	-1	1	615.476	2.444	50	0		KEAAMM
COc1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc(Br)c1[O-]	ZINC000103061136	555242376	/nfs/dbraw/zinc/24/23/76/555242376.db2.gz	DZYDIMVFMUTBCB-UHFFFAOYSA-N	-1	1	541.420	2.470	50	0		KEAAMM
COc1ccc([N-]S(=O)(=O)c2ccc3oc(SCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)nc3c2)cc1	ZINC000103088349	555267399	/nfs/dbraw/zinc/26/73/99/555267399.db2.gz	IOWITLUWUSQYRW-OAHLLOKOSA-N	-1	1	525.630	2.375	50	0		KEAAMM
COc1ccc([N-]S(=O)(=O)c2ccc3oc(SCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)nc3c2)cc1	ZINC000103088352	555267378	/nfs/dbraw/zinc/26/73/78/555267378.db2.gz	IOWITLUWUSQYRW-HNNXBMFYSA-N	-1	1	525.630	2.375	50	0		KEAAMM
COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1	ZINC000103096719	555274306	/nfs/dbraw/zinc/27/43/06/555274306.db2.gz	QXIYJKCIJLCKFC-HNNXBMFYSA-N	-1	1	533.584	2.327	50	0		KEAAMM
COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1	ZINC000103096724	555274301	/nfs/dbraw/zinc/27/43/01/555274301.db2.gz	QXIYJKCIJLCKFC-OAHLLOKOSA-N	-1	1	533.584	2.327	50	0		KEAAMM
O=C(COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1	ZINC000103098487	555275942	/nfs/dbraw/zinc/27/59/42/555275942.db2.gz	KKKKEGFQNZOTEO-UHFFFAOYSA-N	-1	1	579.603	2.456	50	0		KEAAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cc1	ZINC000103114586	555287305	/nfs/dbraw/zinc/28/73/05/555287305.db2.gz	CSRCGAOQIGYTME-UHFFFAOYSA-N	-1	1	589.648	2.312	50	0		KEAAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4c(Cl)cccc4N4CC[N@@H+](C)C[C@H]43)C2=O)cc1OC	ZINC000229898168	572166770	/nfs/dbraw/zinc/16/67/70/572166770.db2.gz	YRNHSAFVHYORFA-NVQXNPDNSA-N	-1	1	512.994	2.341	50	0		KEAAMM
CC(=O)OC[C@@H]1O[C@H](N2CCc3cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000252430703	572260703	/nfs/dbraw/zinc/26/07/03/572260703.db2.gz	GBQHRAGPKCIDLC-ITBHCLRTSA-N	-1	1	615.476	2.444	50	0		KEAAMM
CC(=O)OC[C@@H]1O[C@H](N2CCc3cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000252430704	572260678	/nfs/dbraw/zinc/26/06/78/572260678.db2.gz	GBQHRAGPKCIDLC-KGWSWXIGSA-N	-1	1	615.476	2.444	50	0		KEAAMM
CC(=O)OC[C@@H]1O[C@H](N2CCc3cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000252430705	572260666	/nfs/dbraw/zinc/26/06/66/572260666.db2.gz	GBQHRAGPKCIDLC-PPGORRQASA-N	-1	1	615.476	2.444	50	0		KEAAMM
COc1ccc([C@H](CC(=O)NCCNc2ncnc3[nH]cnc32)c2c([O-])cc(C)oc2=O)c(OC)c1OC	ZINC000263585624	572119362	/nfs/dbraw/zinc/11/93/62/572119362.db2.gz	KVSYBNSKLZNZDM-HNNXBMFYSA-N	-1	1	524.534	2.096	50	0		KEAAMM
COc1ccc([C@@H](CC(=O)NCCNc2ncnc3[nH]cnc32)c2c([O-])cc(C)oc2=O)c(OC)c1OC	ZINC000263585625	572119378	/nfs/dbraw/zinc/11/93/78/572119378.db2.gz	KVSYBNSKLZNZDM-OAHLLOKOSA-N	-1	1	524.534	2.096	50	0		KEAAMM
O=C(c1ccc(Cl)cc1[O-])N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O	ZINC000952865413	1066381920	/nfs/dbraw/zinc/38/19/20/1066381920.db2.gz	QDVCHAOOHMLEID-QHCPKHFHSA-N	-1	1	551.047	2.350	50	0		KEAAMM
O=C(c1cc(Cl)ccc1[O-])N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O	ZINC000952865999	1066382977	/nfs/dbraw/zinc/38/29/77/1066382977.db2.gz	VWNKHHSKUUTTDS-QHCPKHFHSA-N	-1	1	551.047	2.350	50	0		KEAAMM