smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)O[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@@H](OC(C)=O)O[C@H]1CNC(=O)C(F)(F)F	5574429	KMKLIKYVQZRGBT-XKNYDFJKSA-N	438.277	0.322	0	40	ICAB	
Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O	9293104	HXWVSZKSRDPOLN-UHFFFAOYSA-N	444.923	0.833	0	40	ICAB	
Nn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O	11520466	WAKADUDDXMAAOK-UHFFFAOYSA-N	433.515	0.209	0	40	ICAB	
O=C(CN1CCN(CC(=O)N2CCCC2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2	22792817	RBHCHQYXGIVDHP-UHFFFAOYSA-N	431.493	0.346	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NC1CCN(C(=O)c2ccoc2)CC1	22900801	BBIDDEATVBKTSV-UHFFFAOYSA-N	443.504	0.862	0	40	ICAB	
CN1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3cccc(C(F)(F)F)c3)[C@H]3CO[C@@H]2O3)CC1	22922184	QZFRJVNEYDXGGE-OVYGPGRDSA-N	430.427	0.928	0	40	ICAB	biogenic,in-vitro
Nc1nc(CN2CCN(C(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)nc2ccccc12	29862046	IXYURMKHGLKBAZ-UHFFFAOYSA-N	431.456	0.700	0	40	ICAB	
Cn1ccc(NC(=O)CN2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)n1	643555105	SWPWQYMVMNHISU-QHCPKHFHSA-N	441.532	1.351	0	40	ICAB	
O=C1CCC(=O)N1C[C@@H](O)CCOc1ccc(OCC[C@H](O)CN2C(=O)CCC2=O)cc1	843676	GZKCRMBABXXVBX-HOTGVXAUSA-N	448.472	0.244	0	40	ICAB	
COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1cnn(C)c1C	2799991	BJEMVVOVPNMMMK-HMNTXPNISA-N	449.492	0.772	0	40	ICAB	
CSCC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O	3839147	JEKGMYZXYVCMPT-JZXOWHBKSA-N	449.577	0.239	0	40	ICAB	biogenic,in-vitro
CCO[C@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5339359	GLYDYLAILWSXNS-VUQDICHWSA-N	448.421	0.038	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1	13514961	MGJLSBDCWOSMHL-VOFPXKNKSA-N	430.409	0.647	0	40	ICAB	biogenic,in-vitro
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O	13987951	KWOAZQQACGNJOW-HXUWFJFHSA-N	434.416	0.167	0	40	ICAB	
CCn1cc(Cl)c(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)n1	16193267	FLBVSFICUQZEDV-ABAIWWIYSA-N	428.854	0.472	0	40	ICAB	
C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2	19023228	VHRLMUFENZAASD-VTJXTGGHSA-N	448.545	0.585	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)CC)c2)CC1	22991863	NJEOEKIABHHYRP-UHFFFAOYSA-N	432.568	0.793	0	40	ICAB	
Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)Nc2ccc3c(c2)OCO3)c1=O	23141049	KFVWCUPSEMYMLJ-UHFFFAOYSA-N	437.478	0.088	0	40	ICAB	
CN(CCO)C(=O)c1sc2ncccc2c1[C@H]1CN(C(=O)CN2CCCC2=O)CCO1	257201965	AJVGUPOZMXBOJY-OAHLLOKOSA-N	446.529	0.883	0	40	ICAB	
CN(C(=O)c1ccc(OCC(=O)O)cc1)[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257274849	NMWNDRRVAUEPDW-ZQIUZPCESA-N	426.433	0.709	0	40	ICAB	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(nc2-1)CC[C@@H](O)[C@@H]3CN(C)C	584577193	DEBGLQIKYVLMIP-FOZYCNAUSA-N	425.485	0.879	0	40	ICAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O	9835407	DUYAXFFRAFHHJK-OAQYLSRUSA-N	438.444	0.321	0	40	ICAB	
NC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1	13041106	NGZSWCCKMFGPDS-UHFFFAOYSA-N	444.941	0.497	0	40	ICAB	
Cn1c(=O)c2c(-c3cccc(Br)c3)n(C(CO)(CO)CO)cc2n(C)c1=O	13681154	XWCFBCHIIIHCKU-UHFFFAOYSA-N	438.278	0.140	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1	16823161	FFEUDDOBLXYGMO-LSDHHAIUSA-N	446.547	0.241	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCCC(=O)N2CCN(Cc3ccsc3)CC2)n(C)c1=O	23805006	HJWQUQAAUCXFPZ-UHFFFAOYSA-N	430.534	0.620	0	40	ICAB	
CNC(=O)c1cc(S(=O)(=O)Nc2nnc(SCC(=O)OC)s2)ccc1OC	223609811	ZMCFELNNSLELDG-UHFFFAOYSA-N	432.505	0.972	0	40	ICAB	
COc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2)cc1N(C)S(C)(=O)=O	6878772	TWBDXRDWPPKNIH-UHFFFAOYSA-N	433.552	0.772	0	40	ICAB	
Cc1ncn(-c2cc(NCCNC(=O)COc3ccc(-n4cccn4)nn3)ncn2)c1C	90607745	QWRRSWZDTSBEAB-UHFFFAOYSA-N	434.464	0.862	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cc(C)no2)CCCCOC[C@H](O)[C@@H]1O	643585254	UEJREKNMTACOPY-WDSOQIARSA-N	427.498	0.211	0	40	ICAB	
CCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1	6546515	KSFDHZDVHWNCSF-UHFFFAOYSA-N	435.462	0.159	0	40	ICAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(CO)nn2)CC1	8254132	VHWUWEVIMLHHOD-RLLQIKCJSA-N	440.548	0.838	0	40	ICAB	biogenic,in-vitro
COc1ccccc1C(=O)OCC(=O)NCCNC(=O)COC(=O)c1ccccc1OC	9961434	PBOPLFKPWLVCFL-UHFFFAOYSA-N	444.440	0.950	0	40	ICAB	
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21	13515110	BDCRTIDKZGEVEN-XQOYAEJJSA-N	448.380	0.075	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(F)c(C(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)c1	19583853	GLJMIAVSGZWSBG-UHFFFAOYSA-N	449.508	0.901	0	40	ICAB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O	32913642	OUKJCDCTQBCIDF-LCYFTJDESA-N	433.421	0.383	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O	225499987	SAALPOIFNDXVMM-SRABZTEZSA-N	434.478	0.034	0	40	ICAB	biogenic,in-vitro
C[C@H]1C[C@@H](C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCC([C@]3(C)NC(=O)NC3=O)CC1)C2=O	535290955	ZBERJJITHPIZTD-FKULMGGCSA-N	433.509	0.570	0	40	ICAB	
CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1	1637062189	SECNXBFOKHKTNV-WPRPVWTQSA-N	428.312	0.826	0	40	ICAB	
CN(C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1)S(=O)(=O)c1cn(C)cn1	1775971858	VZQXNSQLUPTZSW-UHFFFAOYSA-N	425.478	0.429	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)cc1C	9489753	FNLGUUNGFOFVFB-GOSISDBHSA-N	448.501	0.178	0	40	ICAB	
COC(=O)C1CCN(S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)CC1	11904947	KFOQWKOGIDBNRU-LBPRGKRZSA-N	430.504	0.573	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)N1CCC2(CC1)OCCO2	12029543	DGVXIXHSNQVOGV-MRXNPFEDSA-N	429.516	0.627	0	40	ICAB	
COc1c2c(cc3c1[C@@H](CNC(C)=C1C(=O)N(C)C(=O)N(C)C1=O)N(C)CC3)OCO2	20412152	AOCZRBCONDSLDA-CYBMUJFWSA-N	430.461	0.867	0	40	ICAB	biogenic
COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	20611886	JVRBFWIIQRJPPY-NARGUJOISA-N	448.479	0.800	0	40	ICAB	biogenic
C[C@@H](NC(=O)[C@@H](C)Oc1cccc(F)c1)C(=O)N1CCC[C@@H](C(=O)CS(C)(=O)=O)C1	57775017	WKVWILKZQJXTNI-RBSFLKMASA-N	442.509	0.950	0	40	ICAB	
NC(=O)c1cc2ccccc2nc1C1CCN(C(=O)CN[C@@H]2C=CS(=O)(=O)C2)CC1	72397039	ONZXYHNROGGRNS-MRXNPFEDSA-N	428.514	0.940	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)NC[C@@H]2CCCN2c2nc3ccccc3o2)n(C)c1=O	206775038	KDQGLGMNGLUFIE-ZDUSSCGKSA-N	437.460	0.360	0	40	ICAB	
CN1CCN(C(=O)c2ccc(=O)n(C)c2)C[C@H]1C(=O)Nc1cccc(N2CCCC2=O)c1	257260981	LFHXIHASBLDGLM-IBGZPJMESA-N	437.500	0.907	0	40	ICAB	
Cc1c(C)[n+]([O-])c([C@H](c2ccc(F)c(F)c2)C2C(=O)NC(=O)NC2=O)n1CCN(C)C	524735533	IBMFTWDONGWULU-OAHLLOKOSA-N	435.431	0.692	0	40	ICAB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC)[C@@H]1c1ccco1	2248490	XCQOKGLPCKOGQQ-KIWPFMIBSA-N	428.422	0.346	0	40	ICAB	
CN(CC(=O)N1CCOCC1)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O	8918661	AUTOPGHSZYTCJD-HSZRJFAPSA-N	438.484	0.924	0	40	ICAB	
CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(CC(N)=O)c(=O)n3c2c1	23126103	LULFBJJBFZQUCD-UHFFFAOYSA-N	448.483	0.730	0	40	ICAB	
O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1	35380240	SSDMZSFJYDKIQA-IBGZPJMESA-N	437.456	0.779	0	40	ICAB	
COc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)[C@H]1CSCN1C(C)=O)CC3	72340085	RHGVRGKAHYOTNY-OAHLLOKOSA-N	432.502	0.720	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)NC(C)(C)CO)c(C)c1N(C)S(C)(=O)=O	95116969	WJLZRWRYXYWYMH-UHFFFAOYSA-N	435.568	0.255	0	40	ICAB	
CC(=O)NCC(=O)N1CC[C@@H](c2ccc3c(=O)n(C)c(=O)n(Cc4ccccc4)c3n2)C1	257225194	FFGFIFHZDXECCC-QGZVFWFLSA-N	435.484	0.596	0	40	ICAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)c2ccccc2OCCNC1=O	643562534	QDGWBWAREJNOGS-MSOLQXFVSA-N	444.532	0.837	0	40	ICAB	
COC(=O)c1cc(S(=O)(=O)N2CCC[C@@H](NS(=O)(=O)c3cccc(F)c3)C2)on1	1209342311	CZNXNIOEVBFKTB-GFCCVEGCSA-N	447.466	0.732	0	40	ICAB	
O=C(N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2)C1(c2ccc(F)cc2)CC1	2332243216	SIQUTWOKQUWDES-SFHVURJKSA-N	438.521	0.584	0	40	ICAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC	13071384	RRBAYNKPDOUNAL-YJYMSZOUSA-N	439.490	0.116	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2)C1	31809972	FGYOCQGWMMOXDR-CYBMUJFWSA-N	440.909	0.742	0	40	ICAB	
Cn1ccnc1[C@@H](NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1	32871654	XAOVIZVENVHJAL-AWEZNQCLSA-N	441.879	0.726	0	40	ICAB	
CCn1c(CCC(=O)N2C[C@H](O)[C@@H](n3cnc4c(N)nc(N)nc43)C2)nc2ccccc21	257244302	IKSVUFOHHVOCNV-GJZGRUSLSA-N	435.492	0.737	0	40	ICAB	
Cc1noc(C)c1C(=O)N1CCC(=O)NCCN(c2nc(O)c3cnn(C)c3n2)CC1	1616033033	YWYSSCTXUQQMGO-UHFFFAOYSA-N	428.453	0.142	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3cc(Cl)c(C)n3)[C@H]2SC1	9431502	OPRDUUDHDNBZRG-YYDSMBMDSA-N	442.881	0.708	0	40	ICAB	
O=C1C(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C(=O)N1CCC1=CCCCC1	9548765	BRZHUXJRMJGCBZ-MRXNPFEDSA-N	437.518	0.846	0	40	ICAB	
O=C(Cn1nc2c(cc1=O)CCCC2)N1CCN(S(=O)(=O)c2ccccc2F)CC1	12734200	GMJUZPROLGQSBF-UHFFFAOYSA-N	434.493	0.794	0	40	ICAB	
NS(=O)(=O)c1cccc(NC(=O)CN2CCN(c3nnnn3-c3ccccc3)CC2)c1	12985839	BSLACVQXMMDYJL-UHFFFAOYSA-N	442.505	0.070	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)N3CCC(c4ccccc4)=N3)c2c1	14319237	FAOJRMYVXNLNPK-UHFFFAOYSA-N	428.474	0.747	0	40	ICAB	
COCCN1CCN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	19593401	QYMQQZONQCIUKZ-QFIPXVFZSA-N	430.505	0.308	0	40	ICAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1	20031307	WYKUFGYTOIFDEC-NSHDSACASA-N	431.923	0.971	0	40	ICAB	
O=C(CN1CCC[C@@H](c2nnc[nH]2)C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	72313890	ZDLNXOGEMCVHKB-OAHLLOKOSA-N	434.522	0.644	0	40	ICAB	
Cn1cnc2cc(C(=O)N3C[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C[C@@H](O)C3)ccc21	257264152	LTDCJYSVDFYCBT-QTPGKHNVSA-N	436.476	0.494	0	40	ICAB	
O=C(N[C@@H]1CCCN(C(=O)N2CCCC2)C1)c1ccc2c(c1)S(=O)(=O)N=C1N=CNN12	553322113	XAWDNKCCWILTTE-CQSZACIVSA-N	445.505	0.508	0	40	ICAB	
O=c1ccc(-n2cncn2)nn1CC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1	585500452	IKJSEWQSLCNNTP-UHFFFAOYSA-N	442.501	0.860	0	40	ICAB	
CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C	6198419	VZWCZRLGWDZQIW-UHFFFAOYSA-N	431.474	0.971	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccncc2)cc1	9489776	SGQJYBHHAHHFBL-SFHVURJKSA-N	448.501	0.260	0	40	ICAB	
COC(=O)C1CCN(C(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)CC1	10219650	GYWAQRCXBKEXSX-UHFFFAOYSA-N	446.485	0.651	0	40	ICAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCN3CCOCC3)c(=O)c2[C@@H]1c1cccnc1	20356409	JBJJFSZYRCIWMW-KRWDZBQOSA-N	426.473	0.752	0	40	ICAB	
Cn1cc([C@@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2cc(C(=O)O)ccc21	36357871	CPPYWLRJWARROA-KDOFPFPSSA-N	435.502	0.807	0	40	ICAB	
COC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12	100170982	JXDAKCXPAFIESZ-PWSUYJOCSA-N	441.181	0.540	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1	102317632	DCCYOADLFGCJKH-CPLUKWAASA-N	443.525	0.635	0	40	ICAB	
C[C@@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)C(=O)N[C@H](C)Cn1cncn1	552828299	IXQVNVHEOBLCLI-JKSUJKDBSA-N	427.509	0.917	0	40	ICAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2F)CC(=O)N3)CC1	12322671	GLQHVSYHAJQXMF-NSHDSACASA-N	428.424	0.675	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(C)csc3=O)CC2)cc1OC	14249171	FIMBLEXXEGLHOS-UHFFFAOYSA-N	441.531	0.769	0	40	ICAB	
O=C(NCc1cccnc1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36356997	BBAZWFWOSKAZEV-KRWDZBQOSA-N	444.513	0.772	0	40	ICAB	
COC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12	100170990	JXDAKCXPAFIESZ-JQWIXIFHSA-N	441.181	0.540	0	40	ICAB	
CC1=NN(CC(N)=O)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1	8992817	XMPYNAIYBYEYKX-UHFFFAOYSA-N	433.831	0.419	0	40	ICAB	
Cn1nc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1=O	13109977	RRVPNZSWCOGVDA-UHFFFAOYSA-N	448.439	0.701	0	40	ICAB	
CCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@H]2CN2CCOCC2)cc1	20130302	YRWJKMGBTLATSS-NFBKMPQASA-N	431.533	0.950	0	40	ICAB	
COc1ccc(N2C(=O)c3ccc(C(=O)N[C@H]4CS(=O)(=O)C[C@@H]4O)cc3C2=O)cc1	20717152	HNPGVDARPUXYMJ-IRXDYDNUSA-N	430.438	0.384	0	40	ICAB	
CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cccc(C(=O)NC)c2)c1=O	32745293	QVGJXCDCPGJEFB-UHFFFAOYSA-N	442.520	0.991	0	40	ICAB	
Cn1cc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)n(C)c1=O	40024309	HXCLGBXIBMALAV-FPYGCLRLSA-N	428.445	0.116	0	40	ICAB	
COc1cc2ncn(CCCC(=O)N[C@@H](C)C(=O)N3CCOCC3)c(=O)c2cc1OC	58151507	PHDKAKWVWLLIFU-AWEZNQCLSA-N	432.477	0.557	0	40	ICAB	
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1	95349818	CJMJASJTPVIHEU-KRWDZBQOSA-N	444.623	0.999	0	40	ICAB	
Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)CC(C)(C)CC(=O)O)C[C@H]2O)c(=O)nc1O	257252074	JTKUXOCVMMOICQ-LRDNONRASA-N	425.482	0.251	0	40	ICAB	
O=C(c1cc(O)nc(O)n1)N1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1	1615126361	QENSCXCYNOWXMW-JOCHJYFZSA-N	440.456	0.797	0	40	ICAB	
CN1CCN(CC(=O)N2CC(O)C2)CCOc2ccccc2Oc2ncccc2C1=O	2037932419	HWGOWTKANSARJG-UHFFFAOYSA-N	426.473	0.843	0	40	ICAB	
NC(=O)C1(N2CCCCC2)CCN([C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1	3671526	NPEBHALYUZLPBL-KRWDZBQOSA-N	442.516	0.849	0	40	ICAB	
COc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(OC(C)=O)cc2)cc1	10040067	SUOGUNMKEDSLNA-UHFFFAOYSA-N	442.424	0.893	0	40	ICAB	
COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	11666641	OFUWGCQDMVDLIR-CNPJFBIHSA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1	12745298	OYDAXGZTORHYRV-UHFFFAOYSA-N	433.533	0.823	0	40	ICAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(c3ncnc4c3cnn4C)CC1)C2=O	14731133	URPBWOXHZTXIQG-LHSJRXKWSA-N	440.508	0.513	0	40	ICAB	
COc1nc(NCCN2CCOCC2)nc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)n1	19857222	PJYNPDPOXHGGJL-CVEARBPZSA-N	427.509	0.410	0	40	ICAB	
CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(C)c2)CC1	20638851	MUPULJUFUJYWOB-GOSISDBHSA-N	445.520	0.425	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)C[C@@H](C)O1	32895809	XMEFURJQSPPIOR-GASCZTMLSA-N	433.552	0.151	0	40	ICAB	
C[C@H](OC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	103067482	CPPXZEQYRMRNDU-TUKIKUTGSA-N	437.474	0.379	0	40	ICAB	
Cc1csc(CN2C[C@@H]3C[C@H](NC(=O)NC(C)C)CN3C(=O)[C@@H]2CNC(=O)C2CC2)n1	2332242233	UJPGLLBTNPNULY-ULQDDVLXSA-N	448.593	0.839	0	40	ICAB	
NC(=O)COc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1	13986639	VLEXJXBVWKDCDR-UHFFFAOYSA-N	431.470	0.754	0	40	ICAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCCN1C(=O)c3ccccc3S1(=O)=O)C2=O	14200763	XLDAKYOMKIQVNQ-RBZFPXEDSA-N	449.485	0.875	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1	16799401	CGGJGUCXKQFHLD-KGLIPLIRSA-N	435.502	0.823	0	40	ICAB	
CCCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	20565743	VXLVXFJCMVYMAA-OUFKLWKOSA-N	449.305	0.845	0	40	ICAB	
O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C12CC3CC(CC(C3)C1)C2	33676987	FRAFPDLFQRAJKO-VRJUOXLTSA-N	429.477	0.593	0	40	ICAB	
CNc1cc(C2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)ccn1	585291281	MRRAXLUSFLVCPP-IRLDBZIGSA-N	446.573	1.099	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)cc1	2952188	QIUAZAHGFGZYBF-UHFFFAOYSA-N	430.486	0.476	0	40	ICAB	
C[C@@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)C[C@@H](C)O1	8709719	PYAUFOWJINTXPL-CHWSQXEVSA-N	431.522	0.630	0	40	ICAB	
CCN(CC(=O)Nc1ccccc1N1CCOCC1)CC(=O)N[C@@H]1CCS(=O)(=O)C1	9492140	ICFWNWXHKSIJRK-MRXNPFEDSA-N	438.550	0.087	0	40	ICAB	
CCc1cccc(OC[C@@H](O)Cn2c(NCCCOC)nc3c2c(=O)[nH]c(=O)n3C)c1	10385256	DLHXSPKJZRKNJR-HNNXBMFYSA-N	431.493	0.874	0	40	ICAB	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@H]3C=CS(=O)(=O)C3)cc1O2	13683661	DBWJADCFQVIDMG-HNNXBMFYSA-N	448.497	0.839	0	40	ICAB	
O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	17706273	XZNPJKLELBFPTB-KRWDZBQOSA-N	447.513	0.936	0	40	ICAB	
CCN1CCN(CCCNC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1	22575573	DIWSPOKXQAPKNZ-KRWDZBQOSA-N	431.537	0.890	0	40	ICAB	
O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1	35308107	YXUJFWHSWZLNQI-UHFFFAOYSA-N	438.528	0.502	0	40	ICAB	
CC(C)C[C@H](C(=O)N1CCN(S(=O)(=O)N(C)C)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	40070332	YBGLMXYTZFWNRF-IXDOHACOSA-N	440.566	0.303	0	40	ICAB	
CCn1cc([C@H]2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)N(C)S(=O)(=O)N2)c(C)n1	72335046	ROQXNTKOVDUOJM-HZPDHXFCSA-N	435.506	0.836	0	40	ICAB	
O=S1(=O)CC[C@H](S(=O)(=O)N2CCN([C@H]3CCN(Cc4ccccc4)C3)CC2)C1	108157258	YGCAFYIFNHUXSA-OALUTQOASA-N	427.592	0.395	0	40	ICAB	
CC(C)C[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)CO2	585292321	ZZKJUQDZHSTQFY-BXTJHSDWSA-N	431.541	0.856	0	40	ICAB	
COc1ccccc1NC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CC(OC)C1)CO2	2332243036	DBLFMVKFHYIPDL-HNNXBMFYSA-N	425.507	0.426	0	40	ICAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)NC(C)(C)C	2637030	DJUQMJUEQCELBT-YGRLFVJLSA-N	449.913	0.535	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCOCC2)cc1N(C)S(C)(=O)=O	8754099	UODBVZFDYMEVNR-UHFFFAOYSA-N	433.552	0.226	0	40	ICAB	
O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1	9518935	RELKBSAACIKEJM-CQSZACIVSA-N	441.535	0.004	0	40	ICAB	
CC(=O)NCC(=O)N1CCC(c2cc(C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)CC1	19744827	HHUGHBIPYPSWAK-UHFFFAOYSA-N	441.410	0.493	0	40	ICAB	
C[C@H](C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O	32926715	MXENRABLKSHHQE-LLVKDONJSA-N	428.454	0.971	0	40	ICAB	
O=C1NC(=O)[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)N1	40161097	QMGJRYKZRVLYTA-GFCCVEGCSA-N	448.423	0.527	0	40	ICAB	
Cc1ccc(Cn2c(=O)c3ccc(C(=O)NC(C)C)cc3n3c(=O)n(CC(N)=O)nc23)cc1	64581287	VGNKIBKJNVASIB-UHFFFAOYSA-N	448.483	0.791	0	40	ICAB	
O=C(CSC(=S)N1CCOCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	215695682	JVLFLOIJINMXRG-UHFFFAOYSA-N	445.588	0.996	0	40	ICAB	
COCc1nc2ccccc2n1CC(=O)N1CC[C@@](C)(O)[C@H](n2ccc(O)nc2=O)C1	257304793	SNEHHLDGOWYJRZ-IIBYNOLFSA-N	427.461	0.670	0	40	ICAB	
Cc1cc(N2CCC(NC(=O)[C@H](CC(N)=O)NC(=O)Cc3cccc(F)c3)CC2)n[nH]1	1154681291	JYTAMYLNQUABEU-KRWDZBQOSA-N	430.484	0.545	0	40	ICAB	
COc1cccc(CCN2C[C@@]34CN(S(=O)(=O)C5CC5)C[C@@H](C[C@@H]3S2(=O)=O)O4)c1	2055793407	YLWQQAZTMCAKMR-NZSAHSFTSA-N	442.559	0.587	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(CC)cc2)c(=O)n1CC(=O)N1CCOCC1	3363539	SPTQTTVOBHLDMR-DKPWPWCWSA-N	430.526	0.503	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(C)cc2)CC1	9110328	HKFQWGZTCAMZSU-MRXNPFEDSA-N	442.520	0.314	0	40	ICAB	
COC(CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)OC	10219880	PRJZPEXSHOETKI-UHFFFAOYSA-N	442.881	0.628	0	40	ICAB	
COc1cccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1	20519322	XMWORJQSIXTPJU-UHFFFAOYSA-N	426.477	0.389	0	40	ICAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C1CC1	24751669	CMCAKIQSGQLESB-UHFFFAOYSA-N	437.518	0.597	0	40	ICAB	
COc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c(OC)c1	30666318	QKCFNFFWTIMRHP-GASCZTMLSA-N	427.523	0.816	0	40	ICAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnnn2Cc2cccs2)CC1	36385128	IOKAIEWMNLVKAM-UHFFFAOYSA-N	437.595	0.934	0	40	ICAB	
CCn1c(=O)c2ccccc2n(CC(=O)N2CCC[C@@H](C(=O)Nc3nncs3)C2)c1=O	40151726	UNULPIWRBLBQJC-CYBMUJFWSA-N	442.501	0.912	0	40	ICAB	
O=C(NC[C@]1(O)CN(Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O)c1cscn1	585270602	NEMAQEOPLNKRQG-CTNGQTDRSA-N	443.529	0.756	0	40	ICAB	
O=C(CNC(=O)OCc1ccccc1)NCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2139758	NHLSAYPMYLLLFX-MSOLQXFVSA-N	438.484	0.837	0	40	ICAB	biogenic
CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1	9217189	FYEPTPXGYOEBNN-CYBMUJFWSA-N	429.568	0.596	0	40	ICAB	
Cc1ccnc(SCCCn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1	9518729	XAJOEDGWERAVDY-UHFFFAOYSA-N	430.538	0.456	0	40	ICAB	
Cn1cnc2c1c(=O)n(CCCOC(=O)c1ccc(N3CCCC3=O)cc1)c(=O)n2C	9731040	ZFHGFPOEVMTCJK-UHFFFAOYSA-N	425.445	0.808	0	40	ICAB	
COc1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NCc2ccccc2)cc1S(N)(=O)=O	16950403	KZQXEHGOOAJRCX-GFCCVEGCSA-N	435.458	0.914	0	40	ICAB	
Cc1cc(=O)n(CC(=O)N2CC[C@@H](O)[C@@H](O)[C@H](N3CCOCC3)C2)c2c(C)cccc12	257199954	ABKNGTMAOUGTGT-PWHSHALESA-N	429.517	0.273	0	40	ICAB	
COC[C@@H](O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1	9047621	AGJUTWSSEFQBHS-WBVHZDCISA-N	439.534	0.338	0	40	ICAB	
Cn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1[C@H]1CCS(=O)(=O)C1	9155211	WSXMYUVOVVASRQ-STQMWFEESA-N	438.531	0.766	0	40	ICAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1n[nH]c(=O)c2ccccc12	9987291	UBLGJWLJOSQMSD-UHFFFAOYSA-N	434.499	0.936	0	40	ICAB	
CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	12380038	SJJNMJCLZYZKRT-GRXQJBFDSA-N	429.381	0.877	0	40	ICAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2[C@@H]1c1ccc(O)c(OC)c1	13998320	GTZZTEGZDZJWID-CRPZLVSXSA-N	432.454	0.637	0	40	ICAB	
Cc1cccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15967846	NUGIMNVLSBFQCM-DOGKRZLPSA-N	432.480	0.834	0	40	ICAB	biogenic
O=C(NC[C@@H](c1ccccc1)N1CCOCC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	23056810	CJFGIZJTORAWJV-MJGOQNOKSA-N	448.545	0.342	0	40	ICAB	
CCCNC(=O)Cn1nc2c(c1NC(=O)C1CCN(S(C)(=O)=O)CC1)CSC2	23138817	PFIUYTVDZOWCQE-UHFFFAOYSA-N	429.568	0.766	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)N2CCN(Cn3nc4ccccn4c3=S)CC2)C[C@H](C)O1	36823702	GWBDDYLYXXAHNF-GJZGRUSLSA-N	426.568	0.794	0	40	ICAB	
O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)cc3)C2)C1=O	225393862	YAFCMZZXLSTJKH-MOPGFXCFSA-N	444.507	0.197	0	40	ICAB	biogenic,in-vitro
Cc1c(C(=O)N(C)[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)nnn1-c1ccc(Cl)cc1	257339567	ZCHYHYQFFPHLNB-GPMSIDNRSA-N	432.912	0.625	0	40	ICAB	
Cn1nc(C2CC2)cc1C(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977825	MZDHFPOAHIEDDH-XYVMCAHJSA-N	445.476	0.450	0	40	ICAB	
COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)NC(C)C)CCN1C(=O)c1cccn1C)C(C)C	8294980	DHVNSSLBUYVJTB-UAGQMJEPSA-N	435.525	0.630	0	40	ICAB	biogenic,in-vitro
O=C(COc1ccccc1)NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1	12376763	MEJQHTHGKXAEGE-UHFFFAOYSA-N	444.469	0.969	0	40	ICAB	
Cn1cnnc1CNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12984162	ZICNPPAWEFADHS-UHFFFAOYSA-N	436.494	0.193	0	40	ICAB	
C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)c3c(N)n(C)c(=O)[nH]c3=O)ccc2Cl)C1	13145561	JDTDABRTPMUNLO-JTQLQIEISA-N	440.909	0.961	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O	14624678	HGBAQAUMZJKAAL-UHFFFAOYSA-N	443.460	0.195	0	40	ICAB	
CN(Cc1ccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)o1)S(C)(=O)=O	20033635	ALHZLZNYLFVUQG-JXMROGBWSA-N	427.504	0.648	0	40	ICAB	
O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1	36081876	XEQHGUHPQYGNOM-UHFFFAOYSA-N	436.515	0.659	0	40	ICAB	
O=C1NC(=O)[C@H](CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)N1	40161098	QMGJRYKZRVLYTA-LBPRGKRZSA-N	448.423	0.527	0	40	ICAB	
CC1(C)NC(=O)N(CC(=O)NCc2cccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)c2)C1=O	257204592	AVJCYEVBQFTGHS-XIRDDKMYSA-N	429.477	0.740	0	40	ICAB	
O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1	8854884	IPXUFTHQKWLJBX-SJORKVTESA-N	439.520	0.330	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)n(C)c1=O	14067695	UCCOBIGZDSHOGW-UHFFFAOYSA-N	430.509	0.075	0	40	ICAB	
CCOC(=O)c1ccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1	20554959	FHRVEKQYOPMQPK-UHFFFAOYSA-N	431.474	0.878	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC(=O)NCC(F)(F)F)cc2)C[C@@H](C)O1	40146257	GIWYHRCTWGOGKV-TXEJJXNPSA-N	437.440	0.893	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)CC2)no1	56938887	UHCIRIOPIFBVDL-MRXNPFEDSA-N	436.538	0.917	0	40	ICAB	
Cc1cccc(S(=O)(=O)c2cnc(N3CCN(CC(=O)N4CCCC4)CC3)nc2N)c1	71772161	ATUIUCXELMHRSI-UHFFFAOYSA-N	444.561	0.944	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCOCC3)C2)cc1	408587696	BXBBCHFXVIOZEJ-KRWDZBQOSA-N	425.551	0.934	0	40	ICAB	
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCCN1CCOCC1	408594390	QFTNFDXSYPGMAW-UHFFFAOYSA-N	431.942	0.952	0	40	ICAB	
CC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@@](O)(COc3cc(C)cc(C)c3)C2)CC1	585287225	LBZMTVYQTPWZSY-XMMPIXPASA-N	447.576	0.951	0	40	ICAB	
COCCNC(=O)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2cccn(C)c2=O)C1	1565556393	SLDYUWJISGZXGZ-OAQYLSRUSA-N	428.493	0.222	0	40	ICAB	
NS(=O)(=O)c1cccc(NC(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c1	9125671	IVMFTYBGNWPMMU-UHFFFAOYSA-N	434.474	0.954	0	40	ICAB	
COc1cccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)c1OC	12164391	ZIJHIPPWVLZPMM-UHFFFAOYSA-N	449.533	0.766	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CC[C@@H]3C[C@H](NC(=O)CNC(=O)c4nonc4C)[C@@H]32)cc1	12236369	CSYAZSMAKWSIDH-QIIPPGSGSA-N	433.490	0.384	0	40	ICAB	
COC(=O)c1cccnc1N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	12769154	RILURNFWIPCROO-UHFFFAOYSA-N	447.517	0.611	0	40	ICAB	
CCn1c(SCC(=O)O[C@H]2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21	17039135	ZVNZLQUCFNUTCM-JTQLQIEISA-N	433.533	0.526	0	40	ICAB	
CCOc1ccc(NC(=O)Cn2c(=O)ncc3c2cnn3[C@@H]2CCS(=O)(=O)C2)cc1	32642438	WYXBOFGCKVGSKK-CQSZACIVSA-N	431.474	0.990	0	40	ICAB	
O=C(Cn1cnc2nc(N3CCOCC3)sc2c1=O)NCc1ccc2c(c1)OCO2	45970468	FTPDLIZNPPYQFV-UHFFFAOYSA-N	429.458	0.735	0	40	ICAB	
C[C@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)c1ccccc1	48308629	CSVAFNIOONKEGN-HZPDHXFCSA-N	448.545	0.993	0	40	ICAB	
Nc1ccccc1C(=O)O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21	95869706	IEKPGOMXWMRYJB-XNIJJKJLSA-N	448.332	0.630	0	40	ICAB	
COCCNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(C)cc2)CC1	101463525	LIVAJWKSTPSGTN-CALCHBBNSA-N	425.551	0.959	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)CCCC(=O)O)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21	257314862	UYVJNWCGTJQPHS-BUXKBTBVSA-N	447.496	0.319	0	40	ICAB	
Cc1nnc(N2C[C@@H](F)C[C@H]2CN(C)C(=O)N[C@H]2CCC[C@H]2CNS(C)(=O)=O)o1	508654390	AFPRAJRJCNNGEI-AJNGGQMLSA-N	432.522	0.654	0	40	ICAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	3329700	OSKXNZXWPSXEQW-OAHLLOKOSA-N	442.449	0.568	0	40	ICAB	
CC[C@H](C)N(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1	8673093	DMZGFHTYYSGRJQ-UONOGXRCSA-N	435.502	0.823	0	40	ICAB	
COc1cccc(C(=O)NCC(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c1	9144729	RGDWGUBZEFKHIS-MRXNPFEDSA-N	440.518	0.640	0	40	ICAB	
C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O	9614212	GLRVOMRWBWBVEW-BFUOFWGJSA-N	441.456	0.910	0	40	ICAB	
CCCN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1	13126130	GDMYNIFTCFJILB-JLTOFOAXSA-N	435.502	0.642	0	40	ICAB	
O=C(CN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1)N1CCOCC1	24054428	ZDUKNQWOXSWTKC-UHFFFAOYSA-N	430.557	0.053	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1	24055371	RGDDFPFRQWRCIY-UHFFFAOYSA-N	438.602	0.781	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(C)C)c(OC)c2)c(=O)n1CC(=O)N(C)C	33477352	RWCZTKVNCBWKJS-KHTMQZBTSA-N	448.541	0.966	0	40	ICAB	
Cc1c(C(=O)NC[C@@H]2CCC[C@H]2NS(C)(=O)=O)nnn1-c1ccc2c(c1)OCCO2	79094339	PPMBUBCNMMWSSZ-DZGCQCFKSA-N	435.506	0.795	0	40	ICAB	
COCCN1CCN(C[C@@]2(O)CN(C(=O)Cc3ccc(Cl)cc3)CC[C@@H]2O)CC1	643550744	VPGAABVNDNYLIV-PZJWPPBQSA-N	425.957	0.471	0	40	ICAB	
CC(=O)OC[C@]1(CC(=O)N2CCOCC2)CCCN1C(=O)[C@H]1COc2ccccc2O1	643587169	XYEVIPDODLRJGE-DENIHFKCSA-N	432.473	1.000	0	40	ICAB	
CCCn1c(N)c(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O	8626446	LUEVKCMZPZGVJP-UHFFFAOYSA-N	437.474	0.427	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	9139220	WKDFPDZGNLOZNW-UHFFFAOYSA-N	439.515	0.285	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1OC	13566286	BHYZDBRACIWCNY-UHFFFAOYSA-N	441.550	0.553	0	40	ICAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)NC(=O)NC1	25286513	NXJKFLPBXDXWKK-UHFFFAOYSA-N	432.477	0.592	0	40	ICAB	
CCOC(=O)[C@@H]1CN(Cc2ccco2)C[C@@H]2CN(C(=O)Cc3ccn(C)n3)CCN2C1	585108228	ZYYRHUDIESTCHP-IEBWSBKVSA-N	429.521	0.764	0	40	ICAB	
CC(C)Cn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1	9669365	ZRUJSGQRJUJSPK-AWEZNQCLSA-N	431.584	0.508	0	40	ICAB	
CS(=O)(=O)c1cnc(N2CCCC2)nc1C1CCN(C(=O)CN2CCCC2=O)CC1	12133329	GUSKIKKUPRGAGV-UHFFFAOYSA-N	435.550	0.809	0	40	ICAB	
COC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	13424308	NEMGDAPNWPUQFO-IMJJTQAJSA-N	437.493	0.277	0	40	ICAB	
COCCn1c(=O)n(C)c(=O)c2ccc(C3CCN(C(=O)C4CCN(C)CC4)CC3)nc21	19743003	AGZBLRAGGMYNCE-UHFFFAOYSA-N	443.548	0.789	0	40	ICAB	
CCS(=O)(=O)N(CC(=O)NCCCN1CCN(C)CC1)c1ccc2c(c1)OCO2	22933312	LVUHZWRFZFQIGM-UHFFFAOYSA-N	426.539	0.325	0	40	ICAB	
COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCC(C(N)=O)CC2)cc1C	36593821	LQQPWKZODZGIMK-WBVHZDCISA-N	430.548	0.140	0	40	ICAB	
Cn1nc(CCC(=O)NCCn2nnn(-c3cccs3)c2=O)c2ccccc2c1=O	72341044	QQQGCXCEYJBIHS-UHFFFAOYSA-N	425.474	0.486	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)c5cnn(C)c5)C[C@@H]4C3)ncn2)n1	585614974	JLGVUXPBVUKVKZ-HOTGVXAUSA-N	428.522	0.770	0	40	ICAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cncs3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242199	QLEXQMDVRYIIOF-ZOBUZTSGSA-N	434.566	0.531	0	40	ICAB	
C[C@@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)Nc1nccs1	1830842	DILXHGWWMIOHCN-OZQKWHQZSA-N	427.479	0.983	0	40	ICAB	biogenic
CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	8719282	UFEQNUWEBHDDII-BBRMVZONSA-N	449.485	0.925	0	40	ICAB	
Cc1ccc(NC(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1F	9283216	SDPMNWMUGJFQRI-UHFFFAOYSA-N	449.464	0.967	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ccc(C(F)(F)F)n3)[C@H]2SC1	9355856	WOYJRZLLONOBTG-BXUZGUMPSA-N	448.379	0.204	0	40	ICAB	
COc1ccccc1C(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OC[C@H]1CCCO1	9910648	HMVURUQTYIYXIV-UKRRQHHQSA-N	435.502	0.623	0	40	ICAB	
C[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12868029	DXLWLNZRTGPJBQ-NSHDSACASA-N	430.442	0.765	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1	20726888	SWFZQLNMPWYTTG-UHFFFAOYSA-N	442.969	0.873	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1	35310625	ZRVJQXPWYYNAJG-IBGZPJMESA-N	434.562	0.571	0	40	ICAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(CCC(=O)N(C)C)CC1)cn2CC(=O)O	36365199	VDDYGXALVPCQFK-OAQYLSRUSA-N	446.504	0.956	0	40	ICAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)N1CCNC1=O	36396754	YBFOHJXGENBCIO-CYBMUJFWSA-N	441.491	0.089	0	40	ICAB	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CCc2nc(C(C)(C)C)ncc2C1	1148528456	DQAYZJFHGLGXTO-UHFFFAOYSA-N	425.555	0.493	0	40	ICAB	
COc1ccccc1NC(=O)[C@@H](C)OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	8719293	HSWHOJJWNOZRGB-OLZOCXBDSA-N	437.474	0.731	0	40	ICAB	
Cc1ccc(-c2[nH]c3c(c2-c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c(=O)n3C)c(C)c1	9052845	WRVUJZPRAFHDHO-UHFFFAOYSA-N	436.472	0.496	0	40	ICAB	
CC(C)CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	12140233	SAYFEEQBAAODRN-KRWDZBQOSA-N	441.506	0.083	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(NC)s2)c(=O)[nH]c1=O	12850738	PRPLFNQDWZANIF-UHFFFAOYSA-N	443.555	0.584	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12	15958349	OYOWIUFJRJXQMQ-ASLVLFSISA-N	448.435	0.211	0	40	ICAB	biogenic
O=S(=O)(c1cccnc1)N1CCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1	40153999	ASYDIOVYHHBQOK-UHFFFAOYSA-N	440.547	0.966	0	40	ICAB	
C[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)c1ccccc1	48308633	CSVAFNIOONKEGN-CVEARBPZSA-N	448.545	0.993	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)nc(Cl)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O	256678024	IMTFOTCIQPKKSP-BTABJRDXSA-N	427.801	0.386	0	40	ICAB	
O=C(O)CCC(=O)N[C@@H]1C[C@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	257226296	FKAHZRMCNVOESE-OBQMCUGOSA-N	426.433	0.586	0	40	ICAB	
O=C(Nc1ccccc1)C1CCN(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1	12773242	PBKKWNFLTXTWMG-HXUWFJFHSA-N	448.589	0.668	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)C[C@H](C)O1	32895810	XMEFURJQSPPIOR-GJZGRUSLSA-N	433.552	0.151	0	40	ICAB	
COc1ccc(C(=O)NCCSc2ncn[nH]2)cc1S(=O)(=O)N1CCOCC1	222918734	UKGGDFYKRGXUKS-UHFFFAOYSA-N	427.508	0.356	0	40	ICAB	
Cc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c2c(=O)n(C)c(=O)n(C)c2n1	11758059	HOGOCCAXKZKMSW-UHFFFAOYSA-N	429.458	0.473	0	40	ICAB	
CC(C)[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1	23102539	LGRYMGSIULIMQX-MRXNPFEDSA-N	428.580	0.987	0	40	ICAB	
Cc1ccccc1-n1c(C)nc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2c1=O	77302124	WKXWFAVXGQVYFU-KSSXRGRSSA-N	442.424	0.274	0	40	ICAB	in-vitro
COCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1C	408610834	WCEVCLIIJCLMKB-UHFFFAOYSA-N	427.504	0.819	0	40	ICAB	
C[C@@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)Nc1nccs1	1830844	DILXHGWWMIOHCN-AOLPELCWSA-N	427.479	0.983	0	40	ICAB	biogenic
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4349785	OZBAVEKZGSOMOJ-PQZYZXGRSA-N	446.408	0.353	0	40	ICAB	in-man
NS(=O)(=O)c1ccc(NC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	8398942	ZFPVSOBSHCKYGY-UHFFFAOYSA-N	426.476	0.339	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1	9425372	WEGCYILOEHCYHT-UHFFFAOYSA-N	435.458	0.445	0	40	ICAB	
COc1ccc(Cn2nnnc2SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc1	9512692	WODRFSIJEMIQGI-UHFFFAOYSA-N	442.505	0.660	0	40	ICAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCC2(CC1)OCCO2	11905984	XVVYKBXCSQMWLG-UHFFFAOYSA-N	430.504	0.589	0	40	ICAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1	12915880	PIZRRWIBNANOOJ-UHFFFAOYSA-N	449.514	0.057	0	40	ICAB	
C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N[C@H](C)c1ccccc1	23053622	VJVAORUJVNJDLM-IJEWVQPXSA-N	435.502	0.961	0	40	ICAB	
NC(=O)NCCCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	24979650	CSPYIINQYDVYGT-UHFFFAOYSA-N	433.328	0.731	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	26816297	QLVGCLALYCJYMZ-BRTIUOKESA-N	446.891	0.505	0	40	ICAB	
CCOC(=O)CNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1cccc(C(F)(F)F)c1	96012332	VOMJNHJEPJREGV-LBPRGKRZSA-N	439.412	0.297	0	40	ICAB	
CC(=O)N1CC[C@@]2(C(=O)Nc3cccnc3)CCN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]12	96145261	UNAYEDNBWFQIBE-XLIONFOSSA-N	446.533	0.846	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCCN2c3ccccc3N(C)S2(=O)=O)cc1	253473255	TVZUBJBDEPTEJD-UHFFFAOYSA-N	438.531	0.868	0	40	ICAB	
Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3ccc(OCCN)cc3)C[C@H]2O)c(=O)nc1O	257320354	VWLICCLVEAPUEN-AQOAWAETSA-N	446.504	0.012	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)n(C)c1=O	9128509	ACJYEAYXAKNZKM-UHFFFAOYSA-N	439.350	0.634	0	40	ICAB	
CNC(=O)NC(=O)[C@@H](C)OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	9509280	YXNNKHLFAZNKKY-OQHXTRMZSA-N	425.463	0.108	0	40	ICAB	
CN1CCN(C(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)CC1	20030480	ZVWLRUAGIBDSSE-UHFFFAOYSA-N	437.303	0.831	0	40	ICAB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)N(CC(=O)N3CCOCC3)c3ccccc3)ccc21	27914461	NSSHSHVRFOBERP-UHFFFAOYSA-N	444.513	0.931	0	40	ICAB	
COc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4ncccn4)CC3)C2=O)cc1OC	100552057	KTDBZKCJNMZVEU-QGZVFWFLSA-N	425.489	0.986	0	40	ICAB	
COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	408593090	OXZBIZINDJFPPS-ONNFQVAWSA-N	443.206	0.987	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCCCn2ccc(C(F)(F)F)n2)C1	585289111	DZGHHWZLWHIAIO-SJORKVTESA-N	448.467	0.678	0	40	ICAB	
COC(=O)C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccncc1	615611207	GUDLWQANNUSFOH-KRWDZBQOSA-N	446.485	0.236	0	40	ICAB	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccncc1	13723316	DLSKVKGEVPGLEK-LBPRGKRZSA-N	425.488	0.881	0	40	ICAB	
CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)cc1	20803158	NZKBWXPRECWUPA-LJQANCHMSA-N	429.521	0.240	0	40	ICAB	
CC(=O)N[C@H](C)C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1	23503108	KVAZYNSZIICYAX-SNVBAGLBSA-N	444.897	0.028	0	40	ICAB	
CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)CN1C(=O)NC2(CCCC2)C1=O	23653555	PGMJRDLGDOREAO-UHFFFAOYSA-N	441.532	0.654	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2nccs2)cc1	36359916	UUEAGHXBAHHUEE-AWEZNQCLSA-N	437.503	0.619	0	40	ICAB	
CC(=O)N1CCN(C(=O)COC(=O)CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)CC1	102309752	SGKKBSSPWJDDCU-AJHHTPGJSA-N	439.940	0.914	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)N5CCOCC5)C[C@H]4C3)ncn2)n1	585614773	IRHXBVKUYUJLBP-CALCHBBNSA-N	433.538	0.224	0	40	ICAB	
CC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1	2469184	QHLKAYNUUBGSOE-AWEZNQCLSA-N	434.474	0.614	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n(C)c1=O	9222529	DQSRJTBQOCYFHR-UHFFFAOYSA-N	444.517	0.892	0	40	ICAB	
Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1	12080663	NXWJQJJIBTWJBM-GOSISDBHSA-N	435.477	0.914	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	12085995	VLADOKWELXBMLY-IVZQSRNASA-N	427.505	0.630	0	40	ICAB	
COc1ccc2c3c([nH]c2c1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@@H]3O	14828606	PIWNJAZCHHBADQ-OSAHHLOMSA-N	429.473	0.947	0	40	ICAB	biogenic
Cn1c(=O)c2ccc([C@H]3CC[C@H](CNC(=O)CN4CCOCC4)CC3)nc2n(C)c1=O	100707160	UIVISLXIPUCNHO-IYBDPMFKSA-N	429.521	0.354	0	40	ICAB	
Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccccc2F)n(C)c1=O	2212431	ALQDAGWCEIOMDA-UHFFFAOYSA-N	428.468	0.318	0	40	ICAB	
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1OC	3423533	OAPLOUDWZNHEIC-ONEGZZNKSA-N	449.441	0.800	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	9426253	QNSWCCCHTNXZTQ-JJDSTIRJSA-N	429.381	0.877	0	40	ICAB	
COc1cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc(Br)c1O	16044070	UYXIRSWMMLWCOZ-SNVBAGLBSA-N	436.280	0.966	0	40	ICAB	
CCN(C(=O)COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)[C@H]1CCS(=O)(=O)C1	21332455	IEBTXKVTHVBGRM-KRWDZBQOSA-N	449.529	0.982	0	40	ICAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O	22694672	HQOUHHIQYFYCTM-AWEZNQCLSA-N	437.522	0.136	0	40	ICAB	
COc1ccc(S(=O)(=O)NCCN2CCN(C)CC2)cc1I	22935042	ZXFTZOVGCHMGRQ-UHFFFAOYSA-N	439.319	0.826	0	40	ICAB	
COc1cc(CN2CC[C@@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCN(C)C	585270626	AJWWOHGDDHOONA-HSZRJFAPSA-N	434.581	0.737	0	40	ICAB	
Cc1ccn(CCC(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)n1	2037977822	MIARYWPIHPMDLA-KJWYOANISA-N	433.465	0.120	0	40	ICAB	
CCOC(=O)c1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)cc1	9123994	OEDAMPJEYPLEPJ-LBPRGKRZSA-N	440.460	0.347	0	40	ICAB	
COCCNC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1	9419313	LIVAJWKSTPSGTN-UHFFFAOYSA-N	425.551	0.959	0	40	ICAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O	9634952	BSPLTXFLQHPZSO-OAQYLSRUSA-N	444.513	0.850	0	40	ICAB	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCCN3CCOCC3)cc1O2	13656154	RHWQSYOMPWGWJO-UHFFFAOYSA-N	445.516	0.860	0	40	ICAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(c2ccccn2)CC1	14200071	XBKHQEDWKROUMB-UHFFFAOYSA-N	432.502	0.870	0	40	ICAB	
Cn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)NCc2ccccc2Cl)c1=O	23141254	PAUIVXRCAHVCBM-CQSZACIVSA-N	441.941	0.691	0	40	ICAB	
COCCN[C@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl	27023530	AZLNWJBHJPDSGF-CYBMUJFWSA-N	444.724	0.880	0	40	ICAB	
O=C(CCNC(=O)c1cnccn1)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	48300333	HPECHWVGENNBAJ-OAHLLOKOSA-N	438.506	0.098	0	40	ICAB	
Cc1cn([C@H]2CN(C(=O)c3cccc(OCCCN)c3)C[C@H](O)C[C@]2(C)O)c(O)nc1=O	257342651	ZPNUYEDNXZZRBE-NRJQMVOHSA-N	446.504	0.184	0	40	ICAB	
Cc1noc(C2(C)CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)n1	585291942	VWGXWYRMBUZFAE-XLIONFOSSA-N	436.534	0.528	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2ccncc2)CCCCOC[C@H](O)[C@@H]1O	643912748	HRZOZZITQMMZIN-ONTIZHBOSA-N	437.537	0.239	0	40	ICAB	
Cc1nccnc1C(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2	2332243043	DVSASHXHJFCXFK-HNNXBMFYSA-N	427.486	0.843	0	40	ICAB	
CN(C)C(=O)CN1CCC(N2C(=O)NC3(CCN(C(=O)c4ccccc4)CC3)C2=O)CC1	19699423	LYYKEUOYNUSYBT-UHFFFAOYSA-N	441.532	0.766	0	40	ICAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(CC(=O)NC3CC3)CC2)C1=O	22793328	MVAQALWXHMAKJM-NRFANRHFSA-N	429.477	0.036	0	40	ICAB	
O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	23995574	ZTCCPNVDOLIMAX-WBVHZDCISA-N	449.529	0.142	0	40	ICAB	
C[C@H]1CCCN(c2ncc3c(n2)[C@H]2CN(S(=O)(=O)C4CC4)C[C@H]2S(=O)(=O)C3)C1	96252027	WCOMGIJIDCYOTA-VBNZEHGJSA-N	426.564	0.901	0	40	ICAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O	169620658	GTGQRWQUWXPFBW-KGWSRGFLSA-N	429.381	0.739	0	40	ICAB	
CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CN1CCC(C(N)=O)CC1	257311180	UIHPJNYLZVUOFO-QHCPKHFHSA-N	440.548	0.617	0	40	ICAB	
CN(C)C(=O)CN1CCC[C@H](N2C(=O)NC3(CCN(C(=O)c4ccccc4)CC3)C2=O)C1	19699681	OEXPLCRBEHWOEE-SFHVURJKSA-N	441.532	0.766	0	40	ICAB	
COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2cccs2)CC1	20465508	IYUJPEXSBUPJCH-YXYSEUPNSA-N	447.557	0.798	0	40	ICAB	biogenic,in-vitro
CCCCCN(C(=O)[C@H]1CCCN1S(C)(=O)=O)c1c(N)n(CCCC)c(=O)[nH]c1=O	21668320	IQPGOLCTBQCUDL-CQSZACIVSA-N	443.570	0.866	0	40	ICAB	
CN1c2ncccc2C(=O)NC12CCN(C(=O)CN1C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C1=O)CC2	72347095	WIQTVHHFVKSLFL-MHGIMSBQSA-N	437.500	0.611	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@H](CO)[C@H](O)[C@@H]1O	253475957	AXRUKOYBSKRHCP-NGWBEEJSSA-N	440.257	0.484	0	40	ICAB	
O=C(Nc1ccccc1NC(=O)N[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1	575423106	YCIJPHRUMYFTHV-VXGBXAGGSA-N	430.508	0.304	0	40	ICAB	
O=C(NC[C@]1(O)CN(Cc2ccc(OCCn3cccn3)cc2)C[C@H]1O)c1ccccn1	585270414	JIARJAKJTDASLP-GGAORHGYSA-N	437.500	0.695	0	40	ICAB	
COCc1nc2ccccc2n1CC(=O)N1CC[C@H](O)[C@@H](N2CCN(C(C)=O)CC2)CC1	2037883970	LCDBRPSLHYNHCO-SFTDATJTSA-N	443.548	0.699	0	40	ICAB	
COc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	9119366	IMPBUKCYLYRERF-UHFFFAOYSA-N	449.485	0.857	0	40	ICAB	
COCCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	12555324	QVNJZJSZRHTDGA-UHFFFAOYSA-N	427.523	0.310	0	40	ICAB	
Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(C(=O)c3ccco3)CC2)cc1	19211236	YSGZEWVOLPYTID-UHFFFAOYSA-N	430.490	0.964	0	40	ICAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccc(CN2CCOCC2)c1	224720081	GHSQEAMURRZUMZ-UHFFFAOYSA-N	429.498	0.980	0	40	ICAB	
Cc1ccc2cc(C)c3nn(CCNC(=O)[C@H]4[C@@H]5C(=O)N(C)C[C@@]56C=C[C@H]4O6)c(=O)n3c2c1	257367393	IBQGEPJACURSKY-PLOUGOBLSA-N	447.495	0.794	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H](C)c2nnc3c(=O)[nH]ccn23)s1	1595935080	VWPPZFRPBLSSNT-NEPJUHHUSA-N	436.519	0.818	0	40	ICAB	
CS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O	842142	HGDZQGVKCHOISX-UHFFFAOYSA-N	441.465	0.840	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCC2)cc1	4338636	OHQNTYMHGFXJKB-KRWDZBQOSA-N	425.507	0.607	0	40	ICAB	
Cc1n[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1=O	6016797	ITMRIDVFKVYPLD-UHFFFAOYSA-N	425.492	0.225	0	40	ICAB	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)c1	9426252	OTPYFIVYIXXXSD-PFKNGNAYSA-N	429.381	0.739	0	40	ICAB	
O=C(NCc1ccncc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	9489748	DUOPBAGVFCSOPI-INIZCTEOSA-N	440.428	0.139	0	40	ICAB	
O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N[C@@H]1CCS(=O)(=O)C1	12321328	ZVTPDHYGCOTGCH-LLVKDONJSA-N	433.508	0.929	0	40	ICAB	
CCCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)C1=O	14250254	WFWAAOZJRXJSDD-UHFFFAOYSA-N	448.423	0.569	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCC(Cc2nn(C)cc2C(=O)N2CCOCC2)CC1	19756510	VHKQOARUXVPGRI-UHFFFAOYSA-N	427.571	0.734	0	40	ICAB	
COc1ccc(N2C(=O)c3ccc(C(=O)N[C@@H]4CS(=O)(=O)C[C@@H]4O)cc3C2=O)cc1	20717148	HNPGVDARPUXYMJ-SJORKVTESA-N	430.438	0.384	0	40	ICAB	
O=C1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)CCN1	24490407	JHKWGTJKJOVELT-UHFFFAOYSA-N	446.504	0.909	0	40	ICAB	
CN1CCN(C(=O)CN2CCN(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)CC1	72401237	JBPBRAUTZUAHHN-UHFFFAOYSA-N	431.537	0.178	0	40	ICAB	
CN1c2ncccc2C(=O)NC12CCN(C(=O)CN1C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C1=O)CC2	248092994	WIQTVHHFVKSLFL-LBTBCDHLSA-N	437.500	0.611	0	40	ICAB	
CN(C)C(=O)N1C[C@@H]2CN(C)C(=O)c3c(C(=O)NCCc4ccccn4)ncn3[C@H]2C1	306137084	QLGDDPMURIOAEC-HOCLYGCPSA-N	425.493	0.491	0	40	ICAB	
COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)C2=O)c1	9155014	XZUKMTMPQNVKKB-ZMPRRUGASA-N	440.456	0.835	0	40	ICAB	
CCn1c(=O)c2ccccc2n(CC(=O)NCc2cccc(NS(C)(=O)=O)c2)c1=O	10548908	FPBQKDITYXSREU-UHFFFAOYSA-N	430.486	0.871	0	40	ICAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)C4CCCC4)CC3)c2)CCN1	40060370	GZADCICVDRSKLO-UHFFFAOYSA-N	448.545	0.282	0	40	ICAB	
Cc1nn(C)cc1[C@H]1C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N(C)S(=O)(=O)N1	72335166	XFGGTXKBXBOLCM-UXHICEINSA-N	446.577	0.653	0	40	ICAB	
CO[C@H]1CCC[C@@H](C(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(S(C)(=O)=O)C4)C2)C1	72399130	YWOUYBQOAQUILQ-ILXRZTDVSA-N	438.550	0.609	0	40	ICAB	
COc1ncccc1CN1CCC2(CC1)O[C@H](C(=O)N1CCN(C)CC1)Cn1ccnc12	96243747	BBGHKJHPBSYGIX-IBGZPJMESA-N	440.548	0.951	0	40	ICAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	102925741	CYZLSSZIKQFCHZ-IYBDPMFKSA-N	449.504	1.000	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)N2CCN(c3nccn4nc5c(c34)CCCC5)CC2)CC1	225742171	FCGJIMRRFUWWCD-UHFFFAOYSA-N	446.577	0.928	0	40	ICAB	
CN(C)C(=O)CN1[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]2OCCS1(=O)=O	1534645770	AURXSVQVHBHVHF-CABCVRRESA-N	449.451	0.649	0	40	ICAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)NC(C)(C)C	2637032	DJUQMJUEQCELBT-QMTHXVAHSA-N	449.913	0.535	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	13097873	UNGHKWWTZAAZDR-SFHVURJKSA-N	437.518	0.171	0	40	ICAB	
CC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)c2C(N)=O)C1	13790352	LQDPXONTOJQOHX-LLVKDONJSA-N	428.536	0.362	0	40	ICAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc(C(=O)OC)c1	20488657	ZAWMMNRYFBUFPI-GFCCVEGCSA-N	427.479	0.717	0	40	ICAB	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COC(=O)COC(=O)c1ccc(O)cc1	202096510	ZIMFAVXCLFGANX-KRWDZBQOSA-N	431.397	0.698	0	40	ICAB	
Cn1c(=O)oc2ccc(S(=O)(=O)N3CCN(C(=O)c4cnn5c4CCCC5)CC3)cc21	225607030	HSIBBHVWAGZLDC-UHFFFAOYSA-N	445.501	0.811	0	40	ICAB	
COC(=O)c1cc(S(=O)(=O)N2CCC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)on1	1209342313	CZNXNIOEVBFKTB-LBPRGKRZSA-N	447.466	0.732	0	40	ICAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(S(C)(=O)=O)C2	1549167638	QOOAAWBBAISEIB-SFHVURJKSA-N	434.562	0.422	0	40	ICAB	
COc1ccc(F)cc1S(=O)(=O)NC1CCN(c2cn(C)c(=O)n(C)c2=O)CC1	1889151992	XHMRBDZNVGFPOR-UHFFFAOYSA-N	426.470	0.179	0	40	ICAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@H]1c1ccc3c(c1)OCCO3)c(=O)n2C	9798792	XOLCILRUIADRAR-AWEZNQCLSA-N	425.445	0.569	0	40	ICAB	
CCn1c(=O)c2[nH]c(-n3c(Cl)nc4c3c(=O)n(CC)c(=O)n4CC)nc2n(CC)c1=O	13207643	RFVWSVMOSMESKK-UHFFFAOYSA-N	448.871	0.282	0	40	ICAB	
O=C(N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)N2C1)C1CC1	15707870	IAFQYDNRZHPPIJ-TYPHKJRUSA-N	439.560	0.583	0	40	ICAB	biogenic,in-vitro
COC(=O)CN(CC(=O)OC)C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1	69369186	LCIGGNSVUCKXKX-LLVKDONJSA-N	427.251	0.977	0	40	ICAB	
COCCNc1nc(N[C@H](C)CN2CCOCC2)nc(N[C@H](C)CN2CCOCC2)n1	84638279	SZCLSIMHLCKISO-IAGOWNOFSA-N	438.577	0.195	0	40	ICAB	
CC(=O)N[C@H]1[C@H](Oc2cccc(O)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	97142187	JUXZIMRXRCLKDM-LASHMREHSA-N	439.417	0.427	0	40	ICAB	
COc1cc2c(cc1Cl)CN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2	583820046	VLNPZRVBZYJXBA-WVSUBDOOSA-N	447.879	0.663	0	40	ICAB	
COCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(C)on1)c(=O)n2Cc1ccccc1	8666697	WKUOEHPJJYFWJA-UHFFFAOYSA-N	438.444	0.990	0	40	ICAB	
CCOC(=O)c1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)cc1	9123995	OEDAMPJEYPLEPJ-GFCCVEGCSA-N	440.460	0.347	0	40	ICAB	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	12888837	NKLARHDZJWJDSF-OWQGQXMQSA-N	446.504	0.836	0	40	ICAB	biogenic
O=C1CCC(=O)N1CCN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	24829855	VBSNBZJBYUBHSV-UHFFFAOYSA-N	430.324	0.904	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(Cn3nc4ccccn4c3=S)CC2)C[C@@H](C)O1	36823704	GWBDDYLYXXAHNF-HUUCEWRRSA-N	426.568	0.794	0	40	ICAB	
CN(CC(=O)N[C@H]1CC(=O)N(CCOc2ccccc2)C1)S(=O)(=O)c1cccnc1	78870303	UNNQTBZZUDBIBK-INIZCTEOSA-N	432.502	0.498	0	40	ICAB	
Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1=O	90590869	ZKPIUQCVTANWCC-UHFFFAOYSA-N	447.439	0.815	0	40	ICAB	
CCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	222352591	LAIQJMFQJFADFX-JSRQGNBESA-N	433.410	0.206	0	40	ICAB	
COc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1S(N)(=O)=O	223040480	CMSHSNAIMGRHRS-UHFFFAOYSA-N	427.504	0.359	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	247747470	QLVGCLALYCJYMZ-WYSIKSSSSA-N	446.891	0.505	0	40	ICAB	
C[C@@H]1C[C@@H](C)CC2(C1)NC(=O)N(CC(=O)N1CCC([C@@]3(C)NC(=O)NC3=O)CC1)C2=O	535290966	ZBERJJITHPIZTD-VFGMZZLHSA-N	433.509	0.570	0	40	ICAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(Br)cc1	575425531	ZNNWMMLQXHHJNL-RYUDHWBXSA-N	441.325	0.639	0	40	ICAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C(N)=O)[C@H]1c1ccccc1	2216697	YZOULDCEECZEST-NOCRFKNCSA-N	447.516	0.862	0	40	ICAB	
CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)NC(N)=O	3361167	ATJDWQHBMGKYFM-LBPRGKRZSA-N	436.284	0.490	0	40	ICAB	
CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H](O)C1)C(N)=O	3838804	PFBDEYRGPMONCX-QBPKDAKJSA-N	440.447	0.523	0	40	ICAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccco2)cc1	9576413	NKBDHTOKDJVRCR-SFHVURJKSA-N	435.502	0.800	0	40	ICAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@@H]1c1ccc3c(c1)OCCO3)c(=O)n2C	9798789	XOLCILRUIADRAR-CQSZACIVSA-N	425.445	0.569	0	40	ICAB	
COc1ccc(-n2nc3c(c2NC(=O)C(=O)NC[C@@H]2CCCO2)CS(=O)(=O)C3)cc1	10219750	ZRMVVJVBNKNQJL-AWEZNQCLSA-N	434.474	0.543	0	40	ICAB	
Cn1c(=O)c2c(nc(NCCCO)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O	10385929	ZMLHAMUTRLSQTQ-CYBMUJFWSA-N	437.884	0.321	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@](C)(c3ccco3)C2=O)CC1	23819647	PIMOJHZCSYRPLO-GOSISDBHSA-N	437.478	0.615	0	40	ICAB	
COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)CC1	35997748	YEPMWTSYHCQXSL-UHFFFAOYSA-N	426.477	0.075	0	40	ICAB	
COCC(=O)N1CCN(CC2(O)CCOCC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1	585283088	PPNHVFRTUVYUPH-QHCPKHFHSA-N	436.549	0.745	0	40	ICAB	
NC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)NCCCN2CCC[C@@H](C(N)=O)C2)c1	588769885	AHTHRJLHGLIPLB-MJGOQNOKSA-N	430.553	0.845	0	40	ICAB	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1	8918337	MGCCXFLIDWNCIM-ZFWWWQNUSA-N	442.513	0.219	0	40	ICAB	biogenic
CCOc1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc1S(=O)(=O)N1CCCC1	9223992	UMKKZBHWSGKRJU-UHFFFAOYSA-N	436.490	0.749	0	40	ICAB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1	9525907	XCWSZBRNAZHWHB-CYBMUJFWSA-N	446.416	0.675	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccccc2)cc1	9600290	ZYWJGQGGPPLGKU-GOSISDBHSA-N	433.486	0.475	0	40	ICAB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2	11025534	KSFZBDAPWNSCDJ-SFHVURJKSA-N	429.404	0.786	0	40	ICAB	
COc1cc(CN2CC[C@](O)(CN3CCOCC3)C2)ccc1OCCN1CCOCC1	585271345	FKEYISIDKNVUHV-QHCPKHFHSA-N	435.565	0.675	0	40	ICAB	
NC(=O)[C@H]1CCCN(CCCNC(=O)Nc2cccc(CN3CCC[C@@H]3C(N)=O)c2)C1	588769886	AHTHRJLHGLIPLB-PKOBYXMFSA-N	430.553	0.845	0	40	ICAB	
CC(=O)Nc1cnn([C@H]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)c1	1888909664	ZZZAKVMLVHJGJP-SFHVURJKSA-N	447.517	0.950	0	40	ICAB	
COc1ccc(F)cc1C(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977816	LTMWGVSBRIRYKM-LFVTVUPYSA-N	449.435	0.987	0	40	ICAB	
CCn1cc(-c2nnc(SCC3=C(C(=O)O)N4C(=O)[C@H](N)[C@H]4SC3)n2CC)cn1	2784705	WXPMXCIAKWMRDU-XHDPSFHLSA-N	435.535	0.855	0	40	ICAB	
CCOC(=O)[C@H]1CS[C@@H](CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)N1	9939480	UZBDCMLYPAEBKD-KGLIPLIRSA-N	438.458	0.752	0	40	ICAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1	13028447	AUOKYCPCOXMREA-DLBZAZTESA-N	435.546	0.808	0	40	ICAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1nnc(-c2ccoc2C)o1	18401476	AMYCNVKBISPEAQ-GFCCVEGCSA-N	442.519	0.882	0	40	ICAB	
CCN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(C)cc1	20031006	QWPODWXTIDTJBF-UHFFFAOYSA-N	425.532	0.969	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCCN3S(C)(=O)=O)CC2)s1	25914274	PZEVMMGWALYAPO-CQSZACIVSA-N	435.593	0.704	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)c(=O)[nH]c4ccccc43)CC2)cc1	40134949	WXZSKLNQJFSVLV-UHFFFAOYSA-N	442.497	0.531	0	40	ICAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	50043865	ZPYIPTZBCBWIOO-IAGOWNOFSA-N	434.493	0.666	0	40	ICAB	
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)C(C)(C)NC(=O)c3ccccc3F)[C@H]2O)CC1	585269135	MVTAEBBTJVWPOX-VAMGGRTRSA-N	448.539	0.896	0	40	ICAB	
C[C@H](O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1	632672	GEKJYMLRSYBGGN-CMPLNLGQSA-N	440.909	0.990	0	40	ICAB	
CC(=O)N[C@H]1[C@@H](OC2CCCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4303645	SBJACEBXNZEQNU-MDMHHNQBSA-N	429.466	0.992	0	40	ICAB	
O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1	9730434	LCLZROTWKVMKOV-OAHLLOKOSA-N	449.451	0.991	0	40	ICAB	
COc1ccccc1NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	13370939	ZLYTWGODQDNTCZ-GUDVDZBRSA-N	439.417	0.992	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)O[C@H](C)C(N)=O)CC2)c(C)c1	14200764	FZAIQXGNKODJHG-MRXNPFEDSA-N	439.534	0.642	0	40	ICAB	
CN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)c4cc[nH]n4)CC3)n2)CC1	19590133	BXVLZBIUOAPZSW-UHFFFAOYSA-N	433.538	0.375	0	40	ICAB	
CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)N1CCN(S(=O)(=O)C3CC3)CC1)CS2	90609888	UHYPVXBPUKQLRK-CYBMUJFWSA-N	426.564	0.472	0	40	ICAB	
COC(=O)C[C@@H](c1ccc(OC)c(OCC(N)=O)c1)c1c(O)nc2ccccn2c1=O	96115949	AXKLNWBAYNLXEE-ZDUSSCGKSA-N	427.413	0.968	0	40	ICAB	biogenic
CS(=O)(=O)N1CCC(C(=O)N2[C@H]3CC[C@H]2Cn2c(nc4ccccc4c2=O)C3)CC1	100119201	MJSLUVPFYSPWEC-HOTGVXAUSA-N	430.530	0.984	0	40	ICAB	
CCCCC[C@H](CC)O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O	225406838	HJZCGHZALIXXSA-OFEFILDZSA-N	436.498	0.329	0	40	ICAB	biogenic,in-vitro
C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2	253375180	OTQMMLRWYGRTPG-LAPQFRIASA-N	434.518	0.243	0	40	ICAB	
CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C)C[C@H]3C(=O)NC[C@H]1O2	253400247	KXEJQWGQIKPBFW-GZMOKQHVSA-N	444.532	0.394	0	40	ICAB	
CN(C(=O)Cn1cnc2sccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9591252	JHGVMJDKMISASC-UHFFFAOYSA-N	438.469	0.602	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCCC(=O)O)n2C[C@H](O)COc1ccc(Cl)cc1	10274128	BXKXWUNRLKEWPL-NSHDSACASA-N	437.840	0.403	0	40	ICAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	12322547	YUQWWXCFEVAJLL-MRXNPFEDSA-N	430.442	0.896	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)CCNS(=O)(=O)/C=C/c2ccccc2)cc1	12593621	DCZZGBCMBZOEPL-NTCAYCPXSA-N	437.543	0.973	0	40	ICAB	
CCN(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)[C@@H]1CCS(=O)(=O)C1	12850036	HNTNWXFELACRCO-HUUCEWRRSA-N	439.559	0.883	0	40	ICAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1	14712075	BEENMWDFRQZJOI-UHFFFAOYSA-N	440.547	0.778	0	40	ICAB	
NC(=O)C1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccc(OC(F)(F)F)cc3)[C@H]3CO[C@@H]2O3)CC1	20463887	RSDKNTKBZFDGLT-ZQOJQMTGSA-N	445.438	0.725	0	40	ICAB	biogenic,in-vitro
Cc1nn(C)cc1S(=O)(=O)N1C[C@@H](C)N(S(=O)(=O)c2cn(C)nc2C)C[C@H]1C	102641336	HOBJHEDKKSKXIL-VXGBXAGGSA-N	430.556	0.243	0	40	ICAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(N)=O	214668164	AJEWRAJKXIFQGH-OQLLNIDSSA-N	435.458	0.454	0	40	ICAB	
Cc1cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N(C)C	223247393	SQOYMCJNWYPMDL-UHFFFAOYSA-N	427.504	0.910	0	40	ICAB	
CCCCC[C@H](CC)O[C@@H]1O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O	225406755	HJZCGHZALIXXSA-ZJNQXSEXSA-N	436.498	0.329	0	40	ICAB	biogenic,in-vitro
Cc1noc(-c2cn(CCNC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)nn2)n1	225583608	BPUVOIHYTWKIMJ-ZDUSSCGKSA-N	439.432	0.577	0	40	ICAB	
O=C1CN(CC(=O)N2CCO[C@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)CCN1	257249399	JIDNXTRHNVKXJC-IBGZPJMESA-N	449.458	0.641	0	40	ICAB	
O=C(COc1ccc(CNC[C@@]2(O)CCCN(c3cnccn3)C2)cc1)N1CCOCC1	257319389	VSFPVMYNOIBOOA-QHCPKHFHSA-N	441.532	0.835	0	40	ICAB	
O=c1c(-c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2cc(O)cc(O)c12	261519019	ISQRJFLLIDGZEP-PQLHGUBISA-N	432.381	0.050	0	40	ICAB	biogenic
O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CNCC3=O)CC1	958317707	GMVFBXORYHRSRC-FPOVZHCZSA-N	440.544	0.880	0	40	ICAB	
COC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCc2cnn(C)c2)CCO1	1697901289	FQAZCGTUSDBDHS-IAGOWNOFSA-N	438.554	0.398	0	40	ICAB	
COc1cc2ncn(CCCC(=O)N[C@H](C)C(=O)N3CCOCC3)c(=O)c2cc1OC	58151508	PHDKAKWVWLLIFU-CQSZACIVSA-N	432.477	0.557	0	40	ICAB	
Nc1nc(N)c2ncn([C@H]3CN(C(=O)CCc4nc5ccc(Cl)cc5[nH]4)C[C@@H]3O)c2n1	257199982	ABNJSBFZZHKDKW-STQMWFEESA-N	441.883	0.897	0	40	ICAB	
CN(C)C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	821480	FESOMSVDOVNGJH-GOSISDBHSA-N	437.543	0.839	0	40	ICAB	
CC(=O)N1CCCN(C(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	12085736	AJINMEWOKXTMEK-JOCHJYFZSA-N	428.489	0.598	0	40	ICAB	
Cc1cc(=O)n2nc(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)sc2n1	12810388	JLQQNUJHCOFPHZ-MRXNPFEDSA-N	427.486	0.944	0	40	ICAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccccn1	28616220	NXSBEWPSRGBAPX-GFCCVEGCSA-N	425.488	0.881	0	40	ICAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@@H]4CC(=O)N(C)C4=O)CC3)cc21	39792503	XMUASEWSOKLMOO-QGZVFWFLSA-N	430.436	0.738	0	40	ICAB	
COC(=O)CCNC(=O)[C@H](CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1	46086767	CFHLAFUGFKHQLW-HNNXBMFYSA-N	425.507	0.342	0	40	ICAB	
O=C(CN1CCN(c2ncccn2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1	57392089	SKOMIZQEKLKWDX-UHFFFAOYSA-N	430.534	0.132	0	40	ICAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NCCOC)cc2)CC1	408605191	MXVWCKZPGKNSDQ-UHFFFAOYSA-N	428.507	0.792	0	40	ICAB	
COCCNC(=O)Cn1cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)c2ccccc21	39556436	BBPLHSVYKXXKKK-YVLHZVERSA-N	444.513	0.977	0	40	ICAB	
CCN1C(=O)[C@H]2[C@H](N=C1N1CCN(CC(=O)Nc3ccc(F)cc3)CC1)C(C)=NN2C	82086850	AVMRHSGXGOZUMS-RTBURBONSA-N	429.500	0.658	0	40	ICAB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n(CC(=O)Nc2ccc(C(C)(C)C)cc2)c1=O	95977944	YXRDFUKRYPQRFW-AOIWGVFYSA-N	431.489	0.895	0	40	ICAB	
C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)Nc1nccs1	104195457	DILXHGWWMIOHCN-AFJGUQMISA-N	427.479	0.983	0	40	ICAB	biogenic
Cc1noc(-c2cn(CCNC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)nn2)n1	225583575	BPUVOIHYTWKIMJ-CYBMUJFWSA-N	439.432	0.577	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]12	504206536	LQIIGBJEKXOORT-JKXQAPCPSA-N	448.435	0.258	0	40	ICAB	biogenic
COc1ncc(CN2CCO[C@]3(CO[C@H](C(=O)N4CCC[C@@H](C(N)=O)C4)C3)C2)cc1C	2056226117	KTIWLCDYEXYZRB-FGSXEWAUSA-N	432.521	0.482	0	40	ICAB	
O=C(OCC(=O)N1CCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	10793860	CHTDDLCOTFPHPZ-UHFFFAOYSA-N	430.866	0.667	0	40	ICAB	
CC(C)C[C@@H](NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NCC(N)=O	12655359	FZTAPIDYWZXTPE-HZPDHXFCSA-N	432.477	0.447	0	40	ICAB	biogenic
C[C@H](c1nc(N)nc(N(C)C)n1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	14703105	CREAIWHTWRUGDL-LLVKDONJSA-N	427.481	0.866	0	40	ICAB	
Cc1nc([C@@H]2CCCN(C(=O)CN3CCNC(=O)C3)C2)nc2c1CCC(=O)N2CC1CC1	19741545	ISKRLHLKPQNVMI-QGZVFWFLSA-N	440.548	0.612	0	40	ICAB	
O=C(Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C12CC3CC(CC(C3)C1)C2	33676985	FRAFPDLFQRAJKO-NKWGZKJYSA-N	429.477	0.593	0	40	ICAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)NC[C@@H]2CCCO2)CC1	56938868	BDEDVZKBOLEXCY-ROUUACIJSA-N	439.582	0.277	0	40	ICAB	
C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23	103216961	YYLAARMDRFESOL-CVAYNVNESA-N	443.463	0.908	0	40	ICAB	biogenic,in-vitro
Cc1nc([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)nc2c1CCC(=O)N2CCC(C)C	257200062	ABWCIIRREIDZIE-OAHLLOKOSA-N	437.566	0.975	0	40	ICAB	
CC(=O)N[C@H]1CC2(CCN(C(=O)Cn3cnc4ccccc4c3=O)CC2)OC[C@]1(C)O	257237785	HIEQKEMHZZWWHZ-RXVVDRJESA-N	428.489	0.434	0	40	ICAB	
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc13	605693319	YQAUTKINOXBFCA-LPHGGTRGSA-N	433.501	0.646	0	40	ICAB	
COc1ccc2c(c1)C(=O)N[C@@]1(CC2)CN(C(=O)Cn2cccn2)C[C@@H]1C(=O)N(C)C	12125660	KWOUJKMQHTVJEX-GCJKJVERSA-N	425.489	0.553	0	40	ICAB	
O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)N[C@H]1CCS(=O)(=O)C1	13108820	KYRMUCJGJYRINN-AWEZNQCLSA-N	440.543	0.861	0	40	ICAB	
O=C(CN1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)CC1)NC1CC1	14117248	LUPXIKAEIJECAJ-UHFFFAOYSA-N	448.589	0.657	0	40	ICAB	
C[C@]1(NC(=O)CN2CC[C@]3(CCC2=O)CNC(=O)c2ccccc2O3)CCS(=O)(=O)C1	19461310	WKXAWTUJURRMPH-LEWJYISDSA-N	449.529	0.254	0	40	ICAB	
COc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c(OC)c1	30666323	QKCFNFFWTIMRHP-HUUCEWRRSA-N	427.523	0.816	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)CC1	96231212	GOPKQWITRAZOLF-AWEZNQCLSA-N	428.898	0.254	0	40	ICAB	
COc1ccc(C(=O)CN(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1OC	575424576	UEDFYWFMSITSGE-CABCVRRESA-N	446.547	0.067	0	40	ICAB	
COc1ccc(CN2[C@@H]3CN(C4CCN(C(C)=O)CC4)C[C@@H]3OCCS2(=O)=O)cc1	1534645843	KJCGOGZKIPCTPC-RTWAWAEBSA-N	437.562	0.921	0	40	ICAB	
CC(=O)N1CCN(Cc2cc[nH]n2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1	2037971330	MMQSUQIZJVOYLM-FKBYEOEOSA-N	438.569	0.800	0	40	ICAB	
O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O)c1ccccc1	8624550	ONJHDJNAWCFNCG-PABCKOPISA-N	439.512	0.645	0	40	ICAB	biogenic,in-vitro
Cc1csc2nc(COC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)cc(=O)n12	8853056	RMBCENHHWBZFSP-LBPRGKRZSA-N	438.487	0.273	0	40	ICAB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)n1	8915250	XMJKTNRFMUKYSF-SNVBAGLBSA-N	433.895	0.956	0	40	ICAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1	10364729	TWFZEMTZICOGJM-UHFFFAOYSA-N	426.539	0.910	0	40	ICAB	
CCN(C(=O)CN1CCC[C@@](O)(Cn2cnc3ccccc32)C1)[C@H]1CCS(=O)(=O)C1	12236009	BDAFKESORLHQPV-UWJYYQICSA-N	434.562	0.899	0	40	ICAB	
C[C@@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12599034	JKZVHYAFFCVWAZ-LBPRGKRZSA-N	445.339	0.696	0	40	ICAB	
COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)c1	16126866	XERKTROWIMOOPN-HNNXBMFYSA-N	434.426	0.701	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	20572232	QLVGCLALYCJYMZ-DSHVSQKMSA-N	446.891	0.505	0	40	ICAB	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccccn1	28616217	NXSBEWPSRGBAPX-LBPRGKRZSA-N	425.488	0.881	0	40	ICAB	
Cn1cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2Br)cc1C(N)=O	95466330	NFLJBKQORBSFQE-UHFFFAOYSA-N	437.297	0.335	0	40	ICAB	
NC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CCC2	102236636	CAHLHYHCEPPBBW-GHMZBOCLSA-N	433.486	0.993	0	40	ICAB	
CCOC(CNC(=O)c1ccnc2c1ncn2C)CNC(=O)c1ccnc2c1ncn2C	504259340	XMLIBAHQZVCROA-UHFFFAOYSA-N	436.476	0.815	0	40	ICAB	
Cc1c(C)[n+]([O-])c([C@H](c2cccc(OC(F)F)c2)C2C(=O)NC(=O)NC2=O)n1CCO	524732883	WUAPGWACWOIVQF-CYBMUJFWSA-N	438.387	0.446	0	40	ICAB	
CC(=O)Nc1ncc(S(=O)(=O)NCCN2c3cc(F)ccc3N(C)S2(=O)=O)s1	575612699	NVHQRHPCUBXMMQ-UHFFFAOYSA-N	449.511	0.720	0	40	ICAB	
O=S(=O)(c1ccccc1)N1CC[C@H](O)[C@@](O)(CN2CCN(c3ccccn3)CC2)C1	585283140	CIICPJLCQOMYMZ-PZJWPPBQSA-N	432.546	0.390	0	40	ICAB	
CC(C)[C@@H]1NC(=O)CC[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCNC1=O	643565064	RPWDDPVQLGTOGG-PXNSSMCTSA-N	444.532	0.741	0	40	ICAB	
Cn1c(N)c(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O	3287684	ZVVSKSCWLGCADC-INIZCTEOSA-N	432.436	0.756	0	40	ICAB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	3416473	JVCSVFACOQPAGS-GFCCVEGCSA-N	436.515	0.120	0	40	ICAB	
O=C(NCc1cccnc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	9489779	BJYLBSYOEOASAW-QGZVFWFLSA-N	436.465	0.390	0	40	ICAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CNC(=O)C(=O)NC2CCCC2)C1=O	14123717	BSTKMAVSNBCWQN-NRFANRHFSA-N	429.477	0.136	0	40	ICAB	
NC(=O)C[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	16010270	LIJCIZYQTAWMNZ-XNGFIGEISA-N	440.406	0.761	0	40	ICAB	
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)N1CCNC1=O	36396753	YBFOHJXGENBCIO-ZDUSSCGKSA-N	441.491	0.089	0	40	ICAB	
C[C@@H]1CN=C(N2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)S1	72312023	MENVUDICQQXELJ-CQSZACIVSA-N	425.580	0.102	0	40	ICAB	
COC(=O)C[C@H](NC(C)=O)C(=O)OCC(=O)Nc1cccc(I)c1	79023162	XCUHVDIUBUIFAE-LBPRGKRZSA-N	448.213	0.841	0	40	ICAB	
C[C@H](C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O	3273407	LFEZANTUUIQRMP-LLVKDONJSA-N	431.426	0.500	0	40	ICAB	
CCOCCCNC(=O)NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O	9959305	STPGRSKXBZMCAU-BFUOFWGJSA-N	426.470	0.283	0	40	ICAB	
COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1OC	12444997	PQWPRNOQGWSSQG-UHFFFAOYSA-N	449.533	0.305	0	40	ICAB	
Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2CCCO)n(C)c1=O	19359848	FJDPJBKSSGOONV-UHFFFAOYSA-N	426.521	0.134	0	40	ICAB	
COc1cc(NC(=O)C(=O)NCC(=O)NC(C)C)ccc1N1CCCCS1(=O)=O	40287579	AIFZZECHKZBCII-UHFFFAOYSA-N	426.495	0.205	0	40	ICAB	
NC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	69701033	BGVSAEXXXAGIDJ-SJORKVTESA-N	429.429	0.675	0	40	ICAB	
CNc1nccnc1C1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1	585290610	DOTSEVFQADDLBA-NQIIRXRSSA-N	447.561	0.494	0	40	ICAB	
Cn1cc(C(=O)N2CCN3C(=O)OC4(CN(C(=O)C5CC5)C4)[C@H]3C2)c(C(F)(F)F)n1	1549163093	YSIYSBCFMCERPZ-GFCCVEGCSA-N	427.383	0.707	0	40	ICAB	
Cn1c(=O)c2c(nc(NCC(=O)O)n2C[C@@H](O)COc2ccccc2Cl)n(C)c1=O	16839448	NFHPPOVOSQWJPV-SNVBAGLBSA-N	437.840	0.024	0	40	ICAB	
O=C(NCC(=O)N1CCO[C@H](c2ccccc2)C1)C(=O)NCc1ccc2c(c1)OCO2	23127884	OJHHKHRMLSGZNV-IBGZPJMESA-N	425.441	0.748	0	40	ICAB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(N)=O)c(=O)n3c2c1	38486832	PSWXWXXLSTWVIW-ZDUSSCGKSA-N	428.493	0.871	0	40	ICAB	
CCS(=O)(=O)N1CCC2(CC1)O[C@H](C(=O)NCc1cnc(C)cn1)Cn1ccnc12	96243848	WGTAATQAIKGJNV-INIZCTEOSA-N	434.522	0.338	0	40	ICAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	222711067	VDFZVOGSOXSZDL-UHFFFAOYSA-N	441.535	0.421	0	40	ICAB	
Cc1nc(Cn2nc3n(c(=O)c2=O)C[C@]2(CCN(C(=O)c4ccnn4C)C2)C3)cs1	306138687	SEJUSOQMBGWTQJ-LJQANCHMSA-N	427.490	0.040	0	40	ICAB	
O=C(c1cnc(O)n(-c2ccccc2)c1=O)N1CCCN(c2ccc3nncn3n2)CC1	1565523560	QQPWMMKOBTZCLM-UHFFFAOYSA-N	432.444	0.728	0	40	ICAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccc(O)c3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242274	YENUCOFBSAOKAE-BJLQDIEVSA-N	443.548	0.780	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4802707	HLVGVJFVAKPFOZ-CKRXIKOQSA-N	427.801	0.386	0	40	ICAB	in-vitro
Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1	12080769	ZLLSFVSEBQLMOY-SFHVURJKSA-N	435.477	0.914	0	40	ICAB	
CCN1CCN(c2ccccc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	12642625	DOPDAUBWDRTONF-INIZCTEOSA-N	447.561	0.933	0	40	ICAB	
NC(=O)c1cc2ccccc2nc1C1CCN(C(=O)CN[C@H]2C=CS(=O)(=O)C2)CC1	72397038	ONZXYHNROGGRNS-INIZCTEOSA-N	428.514	0.940	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1C	238887085	QEGNOPZTNHJEQN-UHFFFAOYSA-N	428.536	0.822	0	40	ICAB	
C[C@@]1(O)C[C@H](O)CN(C(=O)Cn2cnc3ccccc32)C[C@H]1n1cnc2c(N)ncnc21	257332698	XYHPZLLZDIBCTP-CQURBHOASA-N	436.476	0.344	0	40	ICAB	
Cc1cc2ccccc2n2c(=O)n(CCNC(=O)[C@H]3[C@H]4C=C[C@@]5(CN(C)C(=O)[C@H]35)O4)nc12	257367434	QYQGEMADUGYFKF-YDSTWLSQSA-N	433.468	0.486	0	40	ICAB	
Cn1c(=O)c2cc(C(=O)N[C@@H]3CCN(c4ccc(Cl)cc4)C3=O)cnc2n(C)c1=O	523494594	MTIDVIUTNIGZQD-OAHLLOKOSA-N	427.848	0.821	0	40	ICAB	
CCOC(=O)C(Cc1c[nH]c2cc(N(CCO)CCO)ccc12)(NC(C)=O)C(=O)OCC	4824435	FSVLSJQLRXIMDS-UHFFFAOYSA-N	449.504	0.503	0	40	ICAB	
COCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccc(C(N)=O)cc1	8825240	YYYLBYVSFKPFCQ-UHFFFAOYSA-N	427.461	0.410	0	40	ICAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N1CCOCC1	13135908	PQEQFQPETLMMQL-IAGOWNOFSA-N	447.513	0.906	0	40	ICAB	
CCCCN(C(=O)C1CCN(S(C)(=O)=O)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O	14110982	VTLQGBSOOJDOPK-UHFFFAOYSA-N	429.543	0.334	0	40	ICAB	
CCN1CCN(C(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)CC1	22250322	YXADBBVMQYKEJG-UHFFFAOYSA-N	431.942	0.904	0	40	ICAB	
CCc1ccc(N2C[C@H](C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2=O)cc1	28831958	CNAGBIMSQUHGIG-CYBMUJFWSA-N	428.445	0.008	0	40	ICAB	
O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(CC(=O)N3CCOCC3)CC2)c2ccccc21	36357357	MFCYOORTVOLNLX-OAQYLSRUSA-N	444.488	0.328	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)o1	40153639	QQDSFXJSZMEFBQ-UHFFFAOYSA-N	432.462	0.943	0	40	ICAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)NC[C@H]2CCCO2)CC1	56938869	BDEDVZKBOLEXCY-QZTJIDSGSA-N	439.582	0.277	0	40	ICAB	
CCN(C(=O)CN1CCC[C@](O)(Cn2cnc3ccccc32)C1)[C@@H]1CCS(=O)(=O)C1	72373118	BDAFKESORLHQPV-DYESRHJHSA-N	434.562	0.899	0	40	ICAB	
C[C@H](NC(=O)CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1)c1ccc2c(c1)CCCC2	89905086	DRJRIWQCNCXAAM-NDXORKPFSA-N	435.590	0.518	0	40	ICAB	
CN(C)S(=O)(=O)CCNC(=O)[C@H](c1ccccc1)n1c(O)nc2ccccc2c1=O	524732560	PDTOIJADWXIBCO-KRWDZBQOSA-N	430.486	0.699	0	40	ICAB	
NC(=O)c1cnn2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)ccnc12	536072169	HDVBBMVRPOURMW-UHFFFAOYSA-N	448.892	0.628	0	40	ICAB	
Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCN(c3cc(=O)n(C)c(O)n3)CC1)CS2	1775967583	XCRMGRPOBNRETJ-ZDUSSCGKSA-N	432.506	0.045	0	40	ICAB	
C[C@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1	10385932	ZWTPXMAVCPRDDT-AAEUAGOBSA-N	437.884	0.320	0	40	ICAB	
COc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)N1CCOCC1	14291901	LSHADDMSVOYIPP-UHFFFAOYSA-N	427.523	0.168	0	40	ICAB	
Cn1c(=O)n(-c2ccc(NS(=O)(=O)c3ccc4sc(=O)[nH]c4c3)cc2)c(=O)n1C	15084121	BQSVSFOAUJZPPJ-UHFFFAOYSA-N	433.471	0.579	0	40	ICAB	
CCCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	16022176	VXLVXFJCMVYMAA-IBWPGLOJSA-N	449.305	0.845	0	40	ICAB	
CC(=O)N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN3CCOCC3)on2)CC1	20504021	HGGAQXCXVGEZOZ-OALUTQOASA-N	433.553	0.356	0	40	ICAB	biogenic,in-vitro
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(CCC(N)=O)c2ccccc2)CC1	24942812	HMWSPZQVLJCGPB-UHFFFAOYSA-N	449.533	0.506	0	40	ICAB	
O=C(CN1CCO[C@@H](c2ccc(F)cc2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	29539054	ASOJKSRRJGFXSS-RTBURBONSA-N	425.526	0.530	0	40	ICAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)NC[C@H]2CCCO2)CC1	56938870	BDEDVZKBOLEXCY-ZWKOTPCHSA-N	439.582	0.277	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=O)NC3CCCCC3)CC2)cc1	89788231	HWDKJSLPVLRKFG-UHFFFAOYSA-N	437.522	0.459	0	40	ICAB	
O=C(COc1ccc(Br)cc1/C=c1\sc2ncnn2c1=O)Nc1nnc[nH]1	256055458	HSBQSHAGFGVQON-WCIBSUBMSA-N	448.262	0.597	0	40	ICAB	
O=C(c1cc(COc2ccccc2F)on1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1	257261630	LIEIIEJUOOMKLR-GGPKGHCWSA-N	435.452	0.661	0	40	ICAB	
CN1CCO[C@@H](CNC(=O)c2nc3c(o2)CCN(C(=O)c2ccc(N(C)C)cc2)C3)C1	585111674	FHLJLMGMRASRBO-KRWDZBQOSA-N	427.505	1.000	0	40	ICAB	
O=C(CCc1ccccc1)N1CC[C@](O)(CN2CCN(c3ncccn3)CC2)[C@@H](O)C1	585289118	FBMKYTJRNGUJRQ-REWPJTCUSA-N	425.533	0.556	0	40	ICAB	
C[C@@]1(c2cccc(NC(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)c2)NC(=O)NC1=O	642597207	MZXWZJDEOCFFOA-QHCPKHFHSA-N	447.451	0.752	0	40	ICAB	
CN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1nnnn1-c1ccccc1	1888990289	YWGNGYBREBIKRR-UHFFFAOYSA-N	427.494	0.268	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1	26180141	IKVWHTUDYKBUBN-UHFFFAOYSA-N	443.522	0.849	0	40	ICAB	
O=C(NCc1ccncc1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36357992	WISYFACGGAYRKJ-KRWDZBQOSA-N	444.513	0.772	0	40	ICAB	
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1	79016178	DFQIRKZWCCAFLU-RNODOKPDSA-N	434.518	0.886	0	40	ICAB	
CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)C2(C)CCN(C(=O)CN(C)C)CC2)C1	257265528	LZAQNHLNQHWXPW-QHCPKHFHSA-N	429.565	0.878	0	40	ICAB	
COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1	575615677	GAQHLMHGWRRWKV-HNNXBMFYSA-N	446.547	0.412	0	40	ICAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)NC1CC1	12409582	HKOCHKKZXWNZAM-RYUDHWBXSA-N	437.547	0.875	0	40	ICAB	
C[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12868023	DXLWLNZRTGPJBQ-LLVKDONJSA-N	430.442	0.765	0	40	ICAB	
CC(=O)N1CCCN(C(=O)CN2CC[C@]3(CCC2=O)CNC(=O)c2ccccc2O3)CC1	19017622	FFDJHHSEVNBPGI-HSZRJFAPSA-N	442.516	0.641	0	40	ICAB	
COCCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(S(=O)(=O)C(C)C)C2	19451100	XIHUXVHLLVLYQU-INIZCTEOSA-N	426.539	0.956	0	40	ICAB	
COCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	19940476	PVYVBSCLEAFUSE-UHFFFAOYSA-N	448.545	0.912	0	40	ICAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)cc1	36383953	ZRJOJLWJJPQNBV-QFIPXVFZSA-N	427.505	0.798	0	40	ICAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NCCn2nc3ccccn3c2=O)cc1	60569778	OEWKUKXJPSVRDS-UHFFFAOYSA-N	433.490	0.380	0	40	ICAB	
CCOc1cc([C@H]2NC(=O)NC(CN3CCC(C(N)=O)CC3)=C2C(=O)OC)ccc1O	67285643	AHVRTYNVPGIPRD-GOSISDBHSA-N	432.477	0.769	0	40	ICAB	
CCOC(=O)[C@H](C)N(C)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	79099583	PTZHIXMSWQKMMJ-HNNXBMFYSA-N	427.523	0.207	0	40	ICAB	
COC(=O)c1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1	238899041	RHTDWOBIYQCXOH-UHFFFAOYSA-N	442.519	0.292	0	40	ICAB	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1	1367843	QETBRXUCNRMFPB-UHFFFAOYSA-N	427.479	0.620	0	40	ICAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](C)C(=O)O)CC2)cc1	2110020	YRYZNKAVNKSZDE-KBPBESRZSA-N	425.507	0.490	0	40	ICAB	biogenic
CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nccc(C)n2)CC1	2236449	QFFZKCRPLSADBN-UHFFFAOYSA-N	444.565	0.466	0	40	ICAB	
CC(C)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(=O)N[C@H](C)C(=O)O	6190665	DRZJBMUBFNUJCT-BSNLYMPLSA-N	444.481	0.113	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](CCCNC(=N)N)C(=O)O)CC2)cc1	9007943	PAAGUZZFIMOGFH-MRXNPFEDSA-N	439.538	0.228	0	40	ICAB	biogenic
Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)ccc1F	13371894	UDXYGSMQNWMEOT-IRXDYDNUSA-N	433.523	0.912	0	40	ICAB	
Cn1ccnc1[C@@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1cccc(F)c1	23779948	BHSQSDPBKVKMBU-QAPCUYQASA-N	447.492	0.930	0	40	ICAB	
CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(Cc2nc(C)no2)c1=O	40049433	VJOYBMKXEPQVGX-UHFFFAOYSA-N	434.375	0.284	0	40	ICAB	
CCOC(=O)[C@H](NC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@H](C)CC	72304533	FGOYYUFQCHJDLT-CXAGYDPISA-N	427.523	0.761	0	40	ICAB	
COCC[C@H]1COCCN1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	643450671	MNXIWZDBMDXKQP-INIZCTEOSA-N	427.527	0.432	0	40	ICAB	
Cc1nnc2ccc(N3CC(N(C)C(=O)c4ccc(S(=O)(=O)N(C)C)cc4)C3)nn12	1565519568	UFHYRAFNQHECTA-UHFFFAOYSA-N	429.506	0.644	0	40	ICAB	
Cn1c(CCC(N)=O)nnc1SCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	8756535	JYDWOXREUWOFFO-ZDUSSCGKSA-N	429.568	0.283	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)COc3cc(C)on3)CC2)c1	10443525	UDOPHKYEIFMVIT-UHFFFAOYSA-N	425.463	0.912	0	40	ICAB	
CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O	14245679	JRPIOASMPVRLMC-UHFFFAOYSA-N	427.552	0.028	0	40	ICAB	
CN(CC(=O)N1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1)[C@H]1CCS(=O)(=O)C1	19585895	QFJYDDJMVPMJOB-KRWDZBQOSA-N	436.578	0.795	0	40	ICAB	
NC(=O)[C@@H]1Cc2ccccc2N1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	58145488	SVXPAFMDUQYQKK-IBGZPJMESA-N	444.513	0.563	0	40	ICAB	
CN(C)C(=O)CN1C[C@@]23CN(C(=O)c4ccc(Cl)cc4)C[C@@H](C[C@@H]2S1(=O)=O)O3	96146099	CPVWBVVHMWTXNU-VKJFTORMSA-N	427.910	0.426	0	40	ICAB	
O=C(CCCC(=O)N1CCO[C@@H](Cn2cccn2)C1)N1CCO[C@H](Cn2cccn2)C1	522031857	PDAJDLUEOXBHNH-KDURUIRLSA-N	430.509	0.405	0	40	ICAB	
O=C(NCc1ccc(F)cc1)c1nnc2n1CCN1CCN(C(=O)C3CC(O)C3)C[C@H]21	585109880	FJSZPDLVEOAWMU-BDVYOWHSSA-N	428.468	0.317	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1cccs1	2332242109	GYCAZLVNVYFYPO-ZOBUZTSGSA-N	437.566	0.372	0	40	ICAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	12594101	CKDBKMSWJVWYFR-OVCLIPMQSA-N	446.529	0.996	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	20031467	HSQSOWNLHSJPIA-CYBMUJFWSA-N	441.531	0.716	0	40	ICAB	
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccccc1OCCN1CCOCC1	23114515	VPWMOSZBMLFRON-UHFFFAOYSA-N	438.488	0.695	0	40	ICAB	
O=C(NCC(=O)N1CCO[C@@H](c2ccccc2)C1)C(=O)NCc1ccc2c(c1)OCO2	23127883	OJHHKHRMLSGZNV-LJQANCHMSA-N	425.441	0.748	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1	24341582	AJGPVWLMNXXKGC-UHFFFAOYSA-N	434.522	0.057	0	40	ICAB	
COCc1cc(=O)n(CC(=O)NCc2ccc(OC)c(OC)c2)c(N2CCOCC2)n1	67219913	XPSTYTJWTJDSJU-UHFFFAOYSA-N	432.477	0.560	0	40	ICAB	
Cn1ccnc1S(=O)(=O)N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1	1775974188	MNZGPIVOYNDTLS-UHFFFAOYSA-N	439.505	0.821	0	40	ICAB	
COc1ccc(CCn2c(C)cn3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)cc1OC	9713067	RSQZNSQSGXACAS-UHFFFAOYSA-N	440.460	0.203	0	40	ICAB	
Cc1cccc(C)c1OCc1nnc(S[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)n1N	21629144	WRHXSRSVYXSPIG-ZIAGYGMSSA-N	439.563	0.972	0	40	ICAB	
CS(=O)(=O)NCCc1ccc(C(=O)CSc2nnnn2C[C@H]2CCCO2)s1	21761959	AQSURCIMLDHCDH-LLVKDONJSA-N	431.565	0.980	0	40	ICAB	
COc1ccc(-c2nn(CCCC(=O)NCC(=O)N3CCOCC3)c(=O)cc2OC)cc1	96100891	ZWDGDSRIESJKOB-UHFFFAOYSA-N	444.488	0.683	0	40	ICAB	
C[C@H](C(=O)N1CCN2CCC[C@H]2C1)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2	253375814	QZVCWXMJYYSLHV-ZMPRRUGASA-N	426.521	0.641	0	40	ICAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCC(=O)O	408594086	SBPXASLHMOZUSX-YCRREMRBSA-N	429.179	0.898	0	40	ICAB	
O=C([C@@H]1CC(=O)N(C2CCOCC2)C1)N1CCN(c2nc(O)c(F)c(C3CC3)n2)CC1	1888878956	NVLQJCRJAQEODH-CQSZACIVSA-N	433.484	0.875	0	40	ICAB	
CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1cccc(Cl)c1	2332242097	GGMNVQCEILQRLU-ULQDDVLXSA-N	428.942	0.179	0	40	ICAB	
Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccc(F)cc2)n(C)c1=O	9243457	OEZZSBVRIDBDCL-UHFFFAOYSA-N	428.468	0.318	0	40	ICAB	
COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)cc1	9355935	FXCFMWKATNVYPA-YJPQMCDFSA-N	429.381	0.739	0	40	ICAB	
COc1ccc(-n2nc3c(c2NC(=O)C(=O)NC[C@H]2CCCO2)CS(=O)(=O)C3)cc1	10219751	ZRMVVJVBNKNQJL-CQSZACIVSA-N	434.474	0.543	0	40	ICAB	
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	13063316	WXJMJDHKYIAVFK-UHFFFAOYSA-N	448.505	0.101	0	40	ICAB	
CN(CCO)C(=O)c1sc2ncccc2c1[C@H]1CN(C(=O)CN2CCOCC2)CCO1	19702940	HUSXETGXJNULTL-MRXNPFEDSA-N	448.545	0.593	0	40	ICAB	
C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)C2=NN(c3ccccc3)C(=O)CN2)CC1	33013373	NQAFSKAMKOOMDV-QGZVFWFLSA-N	426.521	0.482	0	40	ICAB	
CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	35375481	AKGKVHNQYDQQTE-WCCRFQNCSA-N	449.305	0.843	0	40	ICAB	
Cn1nnnc1SCC(=O)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1	44096095	RTOICWFKWAXFFG-UHFFFAOYSA-N	427.494	0.973	0	40	ICAB	
COCCn1cc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc2c1=O	72405398	HUUWQOVDVIZPCA-MRXNPFEDSA-N	433.530	0.593	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)N5CCOCC5)C[C@@H]4C3)ncn2)n1	585614783	IRHXBVKUYUJLBP-IRXDYDNUSA-N	433.538	0.224	0	40	ICAB	
C=CC(=O)N(C)CC(=O)N1CCNC(=O)[C@H]1c1ccc(I)cc1	1653120167	GJUUMDHODVHECQ-OAHLLOKOSA-N	427.242	0.935	0	40	ICAB	
CC(=O)NCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1	8299069	MIPUQHSQWFNHOI-QFUCXCTJSA-N	426.521	0.820	0	40	ICAB	biogenic,in-vitro
O=C(Nc1nc(CC(=O)N2CCN(c3ncccn3)CC2)cs1)c1ccc(=O)[nH]c1	12440087	RYPOXOQKXODVNY-UHFFFAOYSA-N	425.474	0.765	0	40	ICAB	
CCN(CC)C(=O)CN1CCCN(S(=O)(=O)c2cc(Br)cnc2N)CC1	79108409	XMTYVXYRRXLWAS-UHFFFAOYSA-N	448.387	0.991	0	40	ICAB	
COc1cccc(NC(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CC(=O)N(C)C)S4(=O)=O)O3)c1	96146108	LRQPCLXZIVMKDY-GJYPPUQNSA-N	438.506	0.173	0	40	ICAB	
O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1	100167087	SUHNAWKPPRGFHU-HUUCEWRRSA-N	427.505	0.820	0	40	ICAB	
CN1CC[C@@](O)(CNC(=O)CC(C)(CC(=O)NC[C@]2(O)CCN(C)C2)c2ccccc2)C1	545861722	BABWDPUBWHPLQO-DNQXCXABSA-N	446.592	0.090	0	40	ICAB	
NC(=O)COc1ccc(S(=O)(=O)NCC2(N3CCOCC3)CCSCC2)cc1	1775977039	FRDVTNBFGKPDBV-UHFFFAOYSA-N	429.564	0.427	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1	3867096	DMQWYNVBWCOMGL-UHFFFAOYSA-N	430.442	0.685	0	40	ICAB	
CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCS(=O)(=O)C1	9540411	XXCJVKKYAWTKLI-AWEZNQCLSA-N	432.520	0.129	0	40	ICAB	
CN1C[C@H](C(=O)N2CCC(c3nc(N4CCCC4)ncc3S(C)(=O)=O)CC2)CC1=O	12133326	NGVXDAMJOYNHLO-OAHLLOKOSA-N	435.550	0.665	0	40	ICAB	
CC(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12802384	QLPKUCODOIJCAH-OLZOCXBDSA-N	427.479	0.102	0	40	ICAB	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc3nnnn3n2)CC1	14250499	YNUCGODXFJFQKB-UHFFFAOYSA-N	429.384	0.929	0	40	ICAB	
COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O	31166753	ASKKBGQVSVTIAW-HVQFUZGHSA-N	448.380	0.403	0	40	ICAB	biogenic,in-vitro
CONS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)cc1	40153376	WXOXCDNZAFZEPV-UHFFFAOYSA-N	448.549	0.802	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cnc21	58316852	CLAGNTXWDJNYEA-UHFFFAOYSA-N	435.893	0.786	0	40	ICAB	
Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	79482874	FBQGEAAVZBOBMX-QGZVFWFLSA-N	438.594	0.382	0	40	ICAB	
CCOC(=O)c1ccc(N2CCCN(C(=O)c3cnc4nc(O)[nH]c(=O)c4c3)CC2)nc1	84798572	TVCQKVPDVFGOKI-UHFFFAOYSA-N	438.444	0.948	0	40	ICAB	
O=C(O)CN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(C2CCCCC2)cc1	575422483	LKXSESZSKOQIED-IRXDYDNUSA-N	431.532	0.968	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1O	1903860576	WACBUPFEGWUGPB-KMKNWIINSA-N	446.408	0.353	0	40	ICAB	
CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	9096890	KAKWEIYNJKBCOI-MRXNPFEDSA-N	440.518	0.888	0	40	ICAB	
CC(C)NC(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3NC(=O)CN3CCOCC3)[C@@]21C	19450052	RWNLGJXQXCIMRT-NJNPRVFISA-N	427.505	0.568	0	40	ICAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1	40119960	RXXBTVQGLNPYQJ-HNNXBMFYSA-N	445.563	0.143	0	40	ICAB	
O=C1NC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Br)OCCO4)C[C@H]12	95467481	XQMNZXWEIUWFFQ-SECBINFHSA-N	432.252	0.145	0	40	ICAB	
CN1CCN(S(C)(=O)=O)C[C@@H]1c1nnc2ccc(C(=O)NCc3cccs3)cn12	96156598	VUJVYCSXCDKABB-OAHLLOKOSA-N	434.547	0.969	0	40	ICAB	
COc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)ccc1OCCN(C)C	585274705	ZONRDKZOLFIPSP-GGAORHGYSA-N	444.532	0.368	0	40	ICAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)NC[C@H](O)CO)cc2C1	643576358	YUYXATNKHBLBJN-FQEVSTJZSA-N	435.565	0.978	0	40	ICAB	
CC(C)[C@H](OC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1)C(=O)NC(N)=O	3428591	REPLBLRIBPSFFA-NSHDSACASA-N	425.385	0.904	0	40	ICAB	
CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCOCC3)[nH]c2=O)cc1	9518165	JULDWYDMNULCNR-UHFFFAOYSA-N	433.490	0.954	0	40	ICAB	
CN(C(=O)CSc1nnc(COc2ccccc2F)n1N)[C@H]1CCS(=O)(=O)C1	12885693	HZHFRXFZRCNWBV-NSHDSACASA-N	429.499	0.448	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1	13056609	AVNZFQDALMLNHG-UHFFFAOYSA-N	425.532	0.865	0	40	ICAB	
O=C(NCC(=O)N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1)c1ccccc1	13719399	PVBZAGHZNDSUQP-UHFFFAOYSA-N	436.516	0.794	0	40	ICAB	
Cc1cc(SCC(=O)N2CCN(C)CC2)nc(SCC(=O)N2CCN(C)CC2)n1	23230235	NEALDHRJMVCKSG-UHFFFAOYSA-N	438.623	0.517	0	40	ICAB	
C[C@@]1(C2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)cc3)CC2)NC(=O)NC1=O	72311552	CKFWDLWWLLPTPB-SFHVURJKSA-N	426.470	0.331	0	40	ICAB	
CN1CCCC[C@H]1C(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	72311561	AWMMFLDHMVFLSK-INIZCTEOSA-N	430.571	0.564	0	40	ICAB	
CS(=O)(=O)N(CCCC(=O)NCCN1CCOCC1)c1ccc2c(c1)OCCO2	222673116	BZXFWEHTYXUJPP-UHFFFAOYSA-N	427.523	0.452	0	40	ICAB	
O=C(CC(CC(=O)N[C@@]1(CO)CCOC1)c1ccc(Cl)cc1)N[C@@]1(CO)CCOC1	541742659	JNJLULPDWVYPJU-NHCUHLMSSA-N	440.924	0.739	0	40	ICAB	
CCOCCCNC(=O)NC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O	9959293	STPGRSKXBZMCAU-DJJJIMSYSA-N	426.470	0.283	0	40	ICAB	
O=Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C=O)cc2)cc1	10871704	QAELZYBOYCWALU-UHFFFAOYSA-N	440.408	0.558	0	40	ICAB	
Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1	12080722	ATRAEZCJBLTZAL-IBGZPJMESA-N	425.441	0.955	0	40	ICAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCN3CCOCC3)c(=O)c2[C@H]1c1cccnc1	20356411	JBJJFSZYRCIWMW-QGZVFWFLSA-N	426.473	0.752	0	40	ICAB	
CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@@H]1[C@H]([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O	100037868	XRARAKHBJHWUHW-GNMZSXKZSA-N	437.577	0.502	0	40	ICAB	
COCCNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1	101492194	YCOWINSGPGMXBO-GASCZTMLSA-N	429.514	0.789	0	40	ICAB	
CN(C(=O)c1ccc(OCCN2CCCC2)cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257338080	YVSQOUZKSFCOLK-KCZVDYSFSA-N	430.549	0.557	0	40	ICAB	
O=C1COc2ccccc2CC=CC[C@H]2CN(C(=O)Cn3ccc(O)nc3=O)CC[C@H]2N1	2037818699	OEXCHZLHOFFLEN-ZWKOTPCHSA-N	438.484	0.864	0	40	ICAB	
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)[nH]c2n1	1716541	XQXLPZJMXDIXDW-SNVBAGLBSA-N	428.409	0.177	0	40	ICAB	
Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1NC(=O)c1ccco1	3468572	WSBCPRSHFAQGEE-UHFFFAOYSA-N	440.412	0.860	0	40	ICAB	
Cc1cccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cc(=O)n(C)c(=O)n2C)c1	9410190	UHZMBLWNXWOQNA-NRFANRHFSA-N	448.523	0.979	0	40	ICAB	
O=C(NCc1ccco1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	9600447	PAGORPLCSORJSX-OAHLLOKOSA-N	429.401	0.337	0	40	ICAB	
O=C(NCC(=O)N1CCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1	12390869	JZPIOZJBMVLMHC-CYBMUJFWSA-N	437.547	0.831	0	40	ICAB	
COC(=O)c1ccc(OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(Br)c1	12757058	ATYFWOFZHOPVPY-UHFFFAOYSA-N	426.223	0.477	0	40	ICAB	
NC(=O)COc1ccccc1C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1	12891149	BBXNVMHRLLSIJJ-UHFFFAOYSA-N	433.505	0.859	0	40	ICAB	
COc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1S(=O)(=O)N1CCCC1	25574993	OBJBWLOLOAQESH-UHFFFAOYSA-N	445.563	0.587	0	40	ICAB	
COc1cccc(C[C@@H](C(=O)N2CCCN(CC(=O)N(C)C)CC2)n2nnnc2C)c1	48291068	SCZFTXPJPDPKQN-IBGZPJMESA-N	429.525	0.396	0	40	ICAB	
Cn1c(=O)c(C(=O)CN2CCN(c3ccc(O)cc3)CC2)c(N)n(Cc2ccccc2)c1=O	89741005	KZESZVLWDUSBLB-UHFFFAOYSA-N	449.511	0.888	0	40	ICAB	
Cn1nnc2c(N3CC(C(=O)N4CCN(c5ccc(C(F)(F)F)cn5)CC4)C3)ncnc21	96096769	DATURHFSIPNKRN-UHFFFAOYSA-N	447.425	0.957	0	40	ICAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCCO	101486567	PUBUQGAQJCPAIP-OKILXGFUSA-N	431.942	0.649	0	40	ICAB	
CSCC[C@H](C(=O)N1CCC2(CC1)C[C@@H](O)CNC2=O)N1C(=O)c2ccccc2C1=O	1152703261	GYQFQUWBJLPRMV-RHSMWYFYSA-N	445.541	0.894	0	40	ICAB	
COc1ccc(Oc2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1	3206988	AEQYPMPSPOCXMS-XCTOGPPJSA-N	446.408	0.773	0	40	ICAB	
CCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9576837	HCDKOENCYNMCEE-KRWDZBQOSA-N	441.506	0.227	0	40	ICAB	
C[C@H](OC(=O)Cc1cc(Cl)c2c(c1)OCCO2)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	12962101	XEDDFUQRTSKDPX-VIFPVBQESA-N	437.836	0.448	0	40	ICAB	
COc1ccccc1CCNC(=O)COC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O	19352693	WYAFDNWGYXDWEM-UHFFFAOYSA-N	438.440	0.406	0	40	ICAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	24689960	XSTZIHNIEFDPCL-INIZCTEOSA-N	445.563	0.251	0	40	ICAB	
COc1ccccc1-c1ccc(=O)n(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1	56901019	VWJMJFJPYJADPQ-UHFFFAOYSA-N	442.497	0.925	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2Cc2nc(C3CC3)no2)n(C)c1=O	96119599	ZKRQPXCSQSJNKK-UHFFFAOYSA-N	435.444	0.924	0	40	ICAB	
COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)cc1	104895830	VCCDBHLSMVNFIK-MRXNPFEDSA-N	432.564	0.595	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1	223029544	WSAYOABKSPCUAD-UHFFFAOYSA-N	425.488	0.697	0	40	ICAB	
CC(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)s1	224269935	PKKVWEWZVDZHSR-UHFFFAOYSA-N	449.536	0.104	0	40	ICAB	
C[C@]1(O)COC2(CCN(C(=O)COc3ccc(F)cc3F)CC2)C[C@@H]1NS(C)(=O)=O	257209061	BOUNAZIGYZTTSV-WMZOPIPTSA-N	448.488	0.794	0	40	ICAB	
CC(C)(C)OC(=O)NCCCCC(=O)N[C@@H]1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	257235760	GZHOKZACSBACBZ-NOXHYTERSA-N	449.512	0.255	0	40	ICAB	
Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	408541363	ANSAOGGDOWJZPP-UHFFFAOYSA-N	426.524	0.026	0	40	ICAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCCO)cc2)cc1OC	409197580	JDBICGGXSOUGAP-UHFFFAOYSA-N	438.502	0.712	0	40	ICAB	
CC(=O)Nc1ncc(S(=O)(=O)NCc2nc(N(C)C)nc(N3CCCCC3)n2)s1	575608629	WETXEHWXDSXBLV-UHFFFAOYSA-N	440.555	0.821	0	40	ICAB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)C1=O	3450144	QXMAMXKZLUUWGW-HXUWFJFHSA-N	443.847	0.944	0	40	ICAB	
C[C@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccc(N2CCOCC2)cc1	12522044	PENLWUSZNOOPME-WMLDXEAASA-N	425.507	0.817	0	40	ICAB	
Nc1ccc2c(c1)C[C@@]1(C(=O)N=C(O)NC1=O)[C@H]1CN(Cc3ccc4c(c3)OCO4)CCN21	16995676	GQJWNAZQILDHOO-LJQANCHMSA-N	449.467	0.801	0	40	ICAB	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)cc1	96099430	AVVYNRSSRFDMNL-UHFFFAOYSA-N	444.556	0.961	0	40	ICAB	
O=C1[C@H](N2CCN([C@@H]3CCN(CC(F)(F)F)C3=O)CC(O)C2)CCN1CC(F)(F)F	535313870	NMAOSGGKBKQMNY-CHWSQXEVSA-N	446.392	0.291	0	40	ICAB	
COc1ccc(CCNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)cc1OC	585289040	CFOSZSCZJOWSNF-RTWAWAEBSA-N	436.530	0.632	0	40	ICAB	
Cc1c(C(=O)N2CCCC[C@@H]2CNS(N)(=O)=O)nnn1-c1ccc2ncccc2c1	1157918105	UKMYTPQUTXIMJY-MRXNPFEDSA-N	429.506	0.912	0	40	ICAB	
O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)N[C@@H]1CCS(=O)(=O)C1	3392922	LDVMGQIHEPYHJY-CQSZACIVSA-N	441.465	0.846	0	40	ICAB	
O=c1n(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nnn1-c1cccs1	23866041	ZIZJBNGLTJWCGK-UHFFFAOYSA-N	446.558	0.943	0	40	ICAB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(C(=O)COc4ccccc4)CC3)ccc21	27914775	ROTUBIQCBZJDOH-UHFFFAOYSA-N	444.513	0.789	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCOCCOCCOCCOCC2)cc1	39988480	WKXCPZNPONWFJH-UHFFFAOYSA-N	444.550	0.572	0	40	ICAB	
CCCC(=O)N[C@@H]1CCCN(C(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)C1	58268144	ZYGXNBWNMHDCSF-MRXNPFEDSA-N	440.566	0.786	0	40	ICAB	
C=CC(=O)OC[C@@H](O)COCCCOCCCOCCCOC[C@H](O)COC(=O)C=C	95871234	XTXPADSJLRJXBF-OALUTQOASA-N	448.509	0.403	0	40	ICAB	
O=C(O)CCC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@@H](n2ccc(O)nc2=O)[C@@H]1O	257241971	IALRKVFHNBVXOV-IQGAEYHTSA-N	431.445	0.125	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCC2CCN(S(=O)(=O)N(C)C)CC2)cc1	575615387	HCXCOOWKLQOGLY-UHFFFAOYSA-N	432.568	0.185	0	40	ICAB	
CCOC(=O)C(C(=O)OCC)[C@@H]1CS(=O)(=O)C[C@H]1C(C(=O)OCC)C(=O)OCC	4339180	HVAYKSQZICOOFW-VXGBXAGGSA-N	436.479	0.132	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccccc2)cc1	9576700	UTUQICAOYZYMPQ-IBGZPJMESA-N	447.513	0.865	0	40	ICAB	
O=C(NCCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc2c(c1)OCO2	10188100	NAXYRMOXEMARLE-UHFFFAOYSA-N	435.458	0.526	0	40	ICAB	
COCCN(C(=O)COC(=O)[C@@H]1C[C@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12867659	CDVZSZWZLIFEPF-UKRRQHHQSA-N	430.461	0.346	0	40	ICAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(CCS(=O)(=O)CCC(N)=O)CC2)cc1	13041957	JVTLFACXBIVGRL-UHFFFAOYSA-N	431.580	0.407	0	40	ICAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@@H](Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1	13085491	ACMRTDRRDISWIW-QGZVFWFLSA-N	441.550	0.681	0	40	ICAB	
NC(=O)[C@]1(Cc2cc(-c3ccc(F)cc3)no2)CCN(S(=O)(=O)N2CCOCC2)C1	19703548	PKYWOJNSLYEWOQ-IBGZPJMESA-N	438.481	0.778	0	40	ICAB	
CCCn1c(N)c(NCCN2CCOCC2)c(=O)n(CC(=O)Nc2ccc(C)cc2)c1=O	25394960	JHDDWHYTOIBRPA-UHFFFAOYSA-N	444.536	0.693	0	40	ICAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC	34840374	ZXTCWIAWMLDBRZ-NSHDSACASA-N	443.503	0.657	0	40	ICAB	
O=C(CN1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2)NCCCN1CCCC1=O	72325793	GANBISGQJVFPAA-UHFFFAOYSA-N	435.550	0.311	0	40	ICAB	
C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	72326743	OWEHGHUQRJSGTP-HLFMIMNKSA-N	428.489	0.630	0	40	ICAB	
COc1ccc(OC)c(N([C@@H](C)C(=O)NCCCN2CCOCC2)S(C)(=O)=O)c1	220218437	QUPARNUEDIVXAS-HNNXBMFYSA-N	429.539	0.697	0	40	ICAB	
CN(Cc1cc(C(C)(C)C)ccc1OCC(N)=O)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257256305	KKWWTZCUQKQOOI-DNVFCKCGSA-N	446.592	0.994	0	40	ICAB	
Cc1ccc(OC[C@@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10274161	ZHKSHAUCTGXSIW-INIZCTEOSA-N	443.504	0.327	0	40	ICAB	
COCCNC(=O)CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	22414909	AIBAYXZYVKKGJV-UHFFFAOYSA-N	429.403	0.238	0	40	ICAB	
CN1CCN(CCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)CC1	22933457	QKTJXJKOKXRNBS-UHFFFAOYSA-N	447.399	0.969	0	40	ICAB	
O=S1(=O)CC[C@H](N2CCN(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)C1	23257733	YZYYFPVTIKAPNU-SFHVURJKSA-N	443.591	0.012	0	40	ICAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(S(C)(=O)=O)CC1)cn2CC(=O)O	36357839	NGCCYOLYHOYTMO-QGZVFWFLSA-N	425.463	0.437	0	40	ICAB	
COC(=O)c1nnn(C2CCN(C(=O)[C@@H](C)NC(=O)c3cccs3)CC2)c1C(=O)OC	40151080	JZGSDTVZHMUFIJ-LLVKDONJSA-N	449.489	0.895	0	40	ICAB	
COc1cc(NC(=O)C(=O)NCCN2CCOCC2)ccc1N1CCCCS1(=O)=O	40266322	QHSDDSZFKNPFQI-UHFFFAOYSA-N	440.522	0.012	0	40	ICAB	
Cn1c(C(=O)N2C[C@H](O)[C@@H](n3cnc4c(N)nc(N)nc43)C2)nc2cc(Cl)ccc21	257311097	UHXVPIIYNAXTNQ-RYUDHWBXSA-N	427.856	0.589	0	40	ICAB	
COCC(=O)N1CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)CN(C(C)=O)CC1	1615158108	DWIDHVORJBFGLX-ZJOUEHCJSA-N	430.542	0.049	0	40	ICAB	
Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)Cc2ccccc2)cc(=O)n(C)c1=O	9410060	UECFFEYRJQESJC-HXUWFJFHSA-N	434.496	0.670	0	40	ICAB	
COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)C2=O)c1	9547207	GRLJFZKINKONMU-HXUWFJFHSA-N	443.460	0.748	0	40	ICAB	
CCCn1c(N)c(C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)c(=O)[nH]c1=O	12522883	GLCFWTFPXJZJKK-UHFFFAOYSA-N	427.508	0.149	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)CC1	16832128	GAWHPIAWSJVHTM-ZDUSSCGKSA-N	446.485	0.809	0	40	ICAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NCc1ccccn1	22228456	NYTZAFJNURBMOC-UHFFFAOYSA-N	432.502	0.078	0	40	ICAB	
C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(F)cc1	22357430	SBMALGZLUADXEL-FZMZJTMJSA-N	425.438	0.861	0	40	ICAB	
CC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)N1CCN(c3ccccn3)CC1)N2C	35442493	CJERDTNQWWEJBT-JQVVWYNYSA-N	428.581	0.792	0	40	ICAB	biogenic,in-vitro
Cc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)N4CCN(S(C)(=O)=O)CC4)C3)ncn2)n1	70638180	QNXALQZYNRFBEI-KRWDZBQOSA-N	447.565	0.599	0	40	ICAB	
Cc1cc(C(=O)Nc2ccc([C@H]3OCC(=O)N(CC(=O)N(C)C)[C@@H]3CO)cc2)n(C)n1	72321311	HHLNUOFYCRRULA-YLJYHZDGSA-N	429.477	0.330	0	40	ICAB	biogenic,in-vitro
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	169687028	QNSWCCCHTNXZTQ-NWZZKEMCSA-N	429.381	0.877	0	40	ICAB	
COCC(=O)N1CCN(CC2(O)CCOCC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1	585285863	DKXNIRJSGDHOFW-NRFANRHFSA-N	444.475	0.407	0	40	ICAB	
CCn1c(=O)c(C(=O)CSc2nnnn2C2CC2)c(N)n(Cc2ccccc2)c1=O	9821619	BINJSQNEVUUTIE-UHFFFAOYSA-N	427.490	0.957	0	40	ICAB	
C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)NCc1ccc2c(c1)OCO2	12908890	QLSAVVCGBNHABJ-LBPRGKRZSA-N	433.442	0.461	0	40	ICAB	
Cc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)N1CCN(S(C)(=O)=O)CC1	20720939	OCDHXJMMZKIEKA-UHFFFAOYSA-N	444.560	0.970	0	40	ICAB	
CC(=O)N1CCN(C[C@@]2(O)CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)C2)CC1	257329867	XLVGSPZQDYWCEY-QFIPXVFZSA-N	432.521	0.387	0	40	ICAB	
COC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3cccc(C(N)=O)c3)C2=O)cc1	524104503	ZUXAMMVOOUXBJO-ZHRRBRCNSA-N	441.440	0.779	0	40	ICAB	
Cn1c(C(F)(F)F)nn(C2CCN(C(=O)Cn3cnc(C4CC4)cc3=O)CC2)c1=O	575606571	MZUHDXVJTVTSFP-UHFFFAOYSA-N	426.399	0.898	0	40	ICAB	
CC(C)C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C(=O)NC(N)=O)C(C)C	10850013	LTYRDGSIZHFWGT-ZFWWWQNUSA-N	438.506	0.903	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1=COCCO1	13021656	XEZWDDZLDXZWIJ-UHFFFAOYSA-N	426.447	0.386	0	40	ICAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CNC(=O)C(=O)NC2CCCC2)C1=O	14123721	BSTKMAVSNBCWQN-OAQYLSRUSA-N	429.477	0.136	0	40	ICAB	
O=S1(=O)CC[C@@H](N2CCN(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)C1	23257730	YZYYFPVTIKAPNU-GOSISDBHSA-N	443.591	0.012	0	40	ICAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	50043863	ZPYIPTZBCBWIOO-SJORKVTESA-N	434.493	0.666	0	40	ICAB	
Cc1ccc(=O)n(CC(=O)N2CCN(C)[C@@H](C(=O)NCCOc3cccc(F)c3)C2)n1	257251509	JRBHSVUMBMRIMP-GOSISDBHSA-N	431.468	0.029	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCN2CCOCC2)C1	408592894	MFLTVSSVSPNCPD-KRWDZBQOSA-N	425.551	0.853	0	40	ICAB	
CN(C)C(=O)[C@H]1CN([C@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)CCN(S(C)(=O)=O)C1	585288897	LBFHFIBOBFNVOO-IJXRJRJASA-N	439.578	0.629	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)CC1	12029567	IWNOHXDSOQDDGS-INIZCTEOSA-N	444.531	0.562	0	40	ICAB	
CC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)C2)C1	12087171	OEUJSTOTMGKTHS-DENIHFKCSA-N	449.573	0.908	0	40	ICAB	
Cc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2ccc(F)cc2)n1	12231768	DEOKXGVWRVRISQ-UHFFFAOYSA-N	425.424	0.372	0	40	ICAB	
O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)C[C@@H](CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1	12895209	CCLMHVYLYHZXFA-UKMLZYKCSA-N	441.937	0.639	0	40	ICAB	biogenic
COCCN1CCN(C(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2cc(C)ccc2O3)CC1	19218779	DGSXSJLECRUEGX-HSZRJFAPSA-N	444.532	0.617	0	40	ICAB	
CC(C)NC(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3NC(=O)CN3CCC(O)CC3)[C@@]21C	19450038	LOMWNRNUWPSJGQ-YCRNBWNJSA-N	441.532	0.693	0	40	ICAB	
Cc1ccc(-n2nnnc2SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1	35362826	SJOCPNFDNBLKIV-UHFFFAOYSA-N	429.550	0.829	0	40	ICAB	
O=C([C@@H]1CCCN(c2ccc(Cl)nn2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	80331971	XPTKVAPZJGRJEN-HUUCEWRRSA-N	427.958	0.678	0	40	ICAB	
O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3)C2)C1=O	225393124	VFTQUWKDODTZRL-MOPGFXCFSA-N	426.517	0.058	0	40	ICAB	biogenic,in-vitro
CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)CNS(C)(=O)=O)C1	257235681	GYWTWXDYMZGAFM-INIZCTEOSA-N	433.534	0.937	0	40	ICAB	
Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@@H]1O	257248217	JCRJLBQUTYNMQI-YLGOIMDESA-N	432.481	0.375	0	40	ICAB	
C[C@@]1(O)CN(C(=O)c2ccc(OCC(=O)O)cc2)CC[C@H]1n1cnc2c(N)ncnc21	257252237	JUAOSMNHYAQDSW-JLTOFOAXSA-N	426.433	0.710	0	40	ICAB	
O=C1NC(=O)C2(CCN(C(=O)c3cccc(NN4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)CC2)N1	1116737554	YEFLPSIPQVIDBW-HZPDHXFCSA-N	437.456	0.779	0	40	ICAB	
CC(=O)c1ccc(NC(=O)N[C@@H]2C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1	3838488	QFJIBJJUERMNCQ-NCXUSEDFSA-N	446.504	0.447	0	40	ICAB	biogenic,in-vitro
CCC(=O)OCN(C)c1nc(N(C)COC(=O)CC)nc(N(C)COC(=O)CC)n1	5813490	JXPJDCWDHZVTRP-UHFFFAOYSA-N	426.474	0.912	0	40	ICAB	
COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2c1	8382359	NCWUWWMZUSHZKJ-MIUGBVLSSA-N	446.408	0.353	0	40	ICAB	biogenic,in-vitro
Cc1c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CCOCCO	8704287	WGOONXDLHUHTHG-UHFFFAOYSA-N	429.452	0.963	0	40	ICAB	
CC[C@]1(c2ccc(NC(=O)C(=O)NCCCN3CCOCC3)cc2)CCC(=O)NC1=O	13721078	USUNXAZPKHZINJ-JOCHJYFZSA-N	430.505	0.548	0	40	ICAB	
COC(=O)[C@H]1c2ccccc2CCN1CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21	95405167	RWYTVDLSFYJUGY-HXUWFJFHSA-N	429.498	0.996	0	40	ICAB	
Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)c3cncnc3)C[C@@H]1CO2	1772594736	VKDAQWLZLNHZJN-MRXNPFEDSA-N	434.460	0.430	0	40	ICAB	
O=C(O)c1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C(=O)O)cc2)cc1	2788409	LIKKYXZJTTYUNI-UHFFFAOYSA-N	428.444	0.340	0	40	ICAB	
CC(C)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(=O)N[C@H](C)C(=O)O	6190729	DRZJBMUBFNUJCT-BXPIRPIVSA-N	444.481	0.113	0	40	ICAB	
COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1	8662731	OFUWGCQDMVDLIR-IQQJEHGZSA-N	446.408	0.353	0	40	ICAB	in-man
O=C(Cn1nnc(-c2cccs2)n1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	9671736	ARTZYPOQFHEAFB-INIZCTEOSA-N	440.485	0.912	0	40	ICAB	
O=C(NCCc1cccs1)C(=O)NCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1	12736235	BSNQGEZMGZSMDK-INIZCTEOSA-N	449.554	0.743	0	40	ICAB	
CC(C)CN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1	13039441	ZCTIYTNYVJQODT-QVKFZJNVSA-N	449.529	0.888	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3ccccn3)CC2)cc1C	13069806	XCYNWWOSSNIVQH-UHFFFAOYSA-N	445.545	0.442	0	40	ICAB	
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1	22610416	WKHOOLNOZDCJHK-CQSZACIVSA-N	440.460	0.545	0	40	ICAB	
COCCn1c(N)c(C(=O)CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)c(=O)[nH]c1=O	29156125	AYRWSGMIUQMHGD-CQSZACIVSA-N	429.477	0.299	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)F)cc3)CC2)cn1	36007316	NVEBLOANXPBXJN-UHFFFAOYSA-N	429.449	0.967	0	40	ICAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(-c2nn[nH]n2)cc1	223809169	FBJVBCDCKOYIQY-CQSZACIVSA-N	437.507	0.840	0	40	ICAB	
O=C(C[C@@H](C(=O)O)S(=O)(=O)O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	1640920	KGURCQKMBRSUMP-JTQLQIEISA-N	435.461	0.614	0	40	ICAB	
CC(C)N1CCN(C(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)ncn3)C2)CC1=O	508452412	SRBGUEFONNKJCU-KRWDZBQOSA-N	431.541	0.544	0	40	ICAB	
COc1ccc(C(=O)CN(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1OC	575424584	UEDFYWFMSITSGE-LSDHHAIUSA-N	446.547	0.067	0	40	ICAB	
COC(=O)C(CCS(=O)(=O)CC(=O)C(=O)Nc1cccc(C(C)=O)c1)C(=O)OC	5810018	XAPAZSOEELAPEI-UHFFFAOYSA-N	427.431	0.164	0	40	ICAB	
COC(=O)c1c(C)[nH]c(C(=O)COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)c1C	9442652	ADAVMPRCOMNVPK-UHFFFAOYSA-N	435.462	0.725	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccccc1NS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1	12507938	JOHRFRVGBKBSEE-QWHCGFSZSA-N	432.520	0.639	0	40	ICAB	
COCCNC(=O)CN(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	12782393	MKPJLQNCDCBZSE-UHFFFAOYSA-N	440.566	0.884	0	40	ICAB	
Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)c1	14183840	DWKPCEUSPHKUBW-UHFFFAOYSA-N	445.497	0.813	0	40	ICAB	
Cc1csc(=O)n1CC(=O)OCC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C	16132651	BSZMMKAPSOBNGX-JTQLQIEISA-N	425.488	0.387	0	40	ICAB	
O=C(Cn1cnc2c(cnn2[C@H]2CCS(=O)(=O)C2)c1=O)c1ccc2c(c1)OCCO2	16849852	JSKMUJIFLBUXMP-ZDUSSCGKSA-N	430.442	0.607	0	40	ICAB	
Cc1cc(-n2c(C)cc(/C=C/C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2C)no1	21585451	NOZIVWWXZHTYAL-VOTSOKGWSA-N	441.444	0.809	0	40	ICAB	
CS(=O)(=O)N1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1	36366615	VRVCDQIHUMQPDK-QGZVFWFLSA-N	427.454	0.958	0	40	ICAB	
C[C@H]1C[C@@H](C)CN(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36391502	ONBXWDIMULGZNN-CALCHBBNSA-N	445.607	0.964	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)cc1	224333123	SFBIEFVAPTWTRJ-UHFFFAOYSA-N	446.533	0.783	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(S(=O)(=O)c5cnn(C)c5)C[C@H]4C3)ncn2)n1	585614980	JLGVUXPBVUKVKZ-HZPDHXFCSA-N	428.522	0.770	0	40	ICAB	
COC1(CNS(=O)(=O)c2ccc(-n3cccn3)cc2)CCN(S(C)(=O)=O)CC1	1889239959	HCAULCTVBNBWHS-UHFFFAOYSA-N	428.536	0.591	0	40	ICAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)c(=O)n(C)c1=O	11317542	URJXBAZQCFAVPY-UHFFFAOYSA-N	437.474	0.228	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC[C@H](c2cc(C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)C1	19743294	ZJCLCGUHRUYKJU-JTQLQIEISA-N	449.455	0.637	0	40	ICAB	
O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1	35380235	SSDMZSFJYDKIQA-LJQANCHMSA-N	437.456	0.779	0	40	ICAB	
CCCCN(C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O	102431747	RSBCVJMMVMIJNV-OKILXGFUSA-N	433.509	0.837	0	40	ICAB	
CC(C)CN(C(=O)CN(C)C(=O)c1ccc(O)nc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	10708274	YNJLYCLBXCFRCS-UHFFFAOYSA-N	446.508	0.637	0	40	ICAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cncn4)nc3)c2)CCN1	12528478	NAPGSKKXBJBMNR-UHFFFAOYSA-N	427.446	0.035	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12	13424746	SGEWCQFRYRRZDC-VEPVOHMBSA-N	432.381	0.092	0	40	ICAB	
O=C(C[C@@H]1NC(=O)N(C[C@@H](O)COc2cc(Cl)ccc2Cl)C1=O)N1CCOCC1	24991221	LOLVPYPYHGYOSK-OCCSQVGLSA-N	446.287	0.902	0	40	ICAB	
O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	35286982	UDRSYVMXBCXKSF-UHFFFAOYSA-N	436.534	0.200	0	40	ICAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	222969876	ICIHUAFMEIVGBD-INIZCTEOSA-N	443.566	0.847	0	40	ICAB	
CCOC(=O)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OCC)cc2)CC1	9851629	BNVIYYAPLRYBHD-UHFFFAOYSA-N	425.449	0.821	0	40	ICAB	
C[C@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12599033	JKZVHYAFFCVWAZ-GFCCVEGCSA-N	445.339	0.696	0	40	ICAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)Cc1cc(OC)c(OC)cc1Br	25023699	ONNSZJPWKMGEAC-LBPRGKRZSA-N	429.267	0.899	0	40	ICAB	
CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CCN(C(=O)c3ccccc3)CC[C@@H]12	96091317	CCDIFWDSLJLDML-NQIIRXRSSA-N	435.546	0.802	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1	223019399	UIAKRXZLGFIKDC-UHFFFAOYSA-N	447.560	0.623	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1	9418639	XQMVVNGNNDBLDB-NWDGAFQWSA-N	444.560	0.395	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1=COCCO1	9714657	ZIYJAEKOAMMWHT-UHFFFAOYSA-N	442.446	0.086	0	40	ICAB	
COC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)CC1	9794207	PNTQICRYYJRUMK-FMIVXFBMSA-N	438.502	0.840	0	40	ICAB	
O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CCN(c2ccccn2)CC1	13121295	LWJQEVIEWVXJJA-CQSZACIVSA-N	437.547	0.883	0	40	ICAB	
CCn1cc(C(=O)NCCCCCC(=O)NC[C@H](O)CO)c(=O)c2cc3c(cc21)OCO3	13628673	SNLNWVQBWHACFB-AWEZNQCLSA-N	447.488	0.510	0	40	ICAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(N)=O)[C@@H]1c1ccco1	16682580	MHXFXWGMSXMKAB-KIWPFMIBSA-N	427.438	0.048	0	40	ICAB	
CC(=O)N1CCc2cc(S(=O)(=O)N3Cc4cn(C)nc4[C@H](C(=O)NC4CC4)C3)ccc21	19701440	RXTOXZPXDGGDQN-GOSISDBHSA-N	443.529	0.896	0	40	ICAB	
COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)c1	22610437	RGKWWVZTBVAKLV-AWEZNQCLSA-N	440.460	0.545	0	40	ICAB	
CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2	90609788	DESOYNJCAKICSN-CQSZACIVSA-N	436.559	0.842	0	40	ICAB	
CCCCS(=O)(=O)N1CCC2(CC1)O[C@H](C(=O)N1CCOCC1)Cn1ccnc12	96243732	IFILLQIPWMLVEY-INIZCTEOSA-N	426.539	0.562	0	40	ICAB	
CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@H](O)[C@@H]1O	257213447	CHQQLKAEXMXDGE-FCLUMBPUSA-N	432.481	0.445	0	40	ICAB	
C[C@@]1(O)C[C@@H]2CN(C(=O)CCCC(=O)O)CC[C@@H]2OC[C@H]1n1cnc2c(N)ncnc21	257279163	OFHBXBMFXAMPDZ-MWBIGIAMSA-N	432.481	0.593	0	40	ICAB	
C[C@@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)C(=O)N[C@@H](C)Cn1cncn1	552828297	IXQVNVHEOBLCLI-HOTGVXAUSA-N	427.509	0.917	0	40	ICAB	
COc1cccc(/C=c2\c(=O)n(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n23)c1	13990332	VRBZGYQYKXHPTE-QGOAFFKASA-N	443.463	0.651	0	40	ICAB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)ccc21	14113303	XAWALNHCEKFORH-UHFFFAOYSA-N	441.532	0.870	0	40	ICAB	
O=C(NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21)c1cnccn1	17204103	JDPFBCCAPIHWJT-UHFFFAOYSA-N	431.464	0.163	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)cc1	30583674	VGCMVSMSRMMVPI-HNNXBMFYSA-N	433.552	0.155	0	40	ICAB	
C[C@@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	32753314	DPNQFPHZGACYBD-LBPRGKRZSA-N	434.440	0.952	0	40	ICAB	
COc1cc(/C=C/C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc(OC)c1OC	38680351	RLBLTDPJEYEDNB-AATRIKPKSA-N	427.523	0.419	0	40	ICAB	
C[C@H]1Cc2cc(C(=O)N3CCN(CCC(=O)NC4CC4)CC3)ccc2N1S(C)(=O)=O	72283775	FEICQQZCGABAKB-HNNXBMFYSA-N	434.562	0.824	0	40	ICAB	
Cc1nc(N2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)cc(-n2cccc2)n1	90607836	LNSAACLZSXVTER-UHFFFAOYSA-N	432.550	0.896	0	40	ICAB	
Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N1CCN(S(=O)(=O)c2nnc[nH]2)CC1	96011835	DHNGCWNAGTXJJQ-KRWDZBQOSA-N	448.549	0.791	0	40	ICAB	
Cn1c(C(=O)NCc2cccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)c2)cc(=O)n(C)c1=O	257319946	VUSDFMWQRDSNNE-FNHZYXHNSA-N	427.461	0.121	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	499105905	DXAKUKSCBDMPBR-QGZVFWFLSA-N	446.591	0.904	0	40	ICAB	
Cc1ccc(NC(=O)CSc2nc(N)cc(N)n2)cc1S(=O)(=O)N1CCOCC1	9613014	RVMLRNSZEWLMNT-UHFFFAOYSA-N	438.535	0.701	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O	9635210	XPMBXCPFRNYXBN-UHFFFAOYSA-N	436.852	0.256	0	40	ICAB	
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	12495616	OZBAVEKZGSOMOJ-OHLDOZIISA-N	446.408	0.353	0	40	ICAB	endogenous,in-vitro
COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1C(=O)N1CCOCC1	19929003	QQIOWHLQADLYPP-UHFFFAOYSA-N	427.523	0.168	0	40	ICAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(c2ccc3nnnn3n2)CC1	27977375	SEQCLVCRTBBFQP-UHFFFAOYSA-N	436.476	0.847	0	40	ICAB	
NS(=O)(=O)c1cccc(S(=O)(=O)N2CCCc3c2cccc3S(N)(=O)=O)c1	72312986	DXKUTAXZOMKPTK-UHFFFAOYSA-N	431.517	0.123	0	40	ICAB	
CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)c3cnn4c3CCCC4)CC2)s1	225607265	ZWFHTMUOYJABAU-UHFFFAOYSA-N	438.535	0.781	0	40	ICAB	
Cc1cnc(CNC(=O)c2cn3c(nc2=O)[C@]2(CCN(C(=O)NC(C)C)C2)CC3)cn1	306137156	QMXZHHNCEITVOV-NRFANRHFSA-N	425.493	0.737	0	40	ICAB	
COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C	10386020	WHUXVPKJOPYPLP-ZDUSSCGKSA-N	448.501	0.447	0	40	ICAB	
Cn1c(SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)nnc1-c1ccncc1	12788940	UHCVIUQABCJXJM-UHFFFAOYSA-N	429.550	0.736	0	40	ICAB	
CCOC(=O)C1=C(Cn2nnc(C(=O)OC)c2C(=O)OC)NC(=O)N[C@@H]1c1ccccc1	20131553	RKDHPPAKJIUEKA-CQSZACIVSA-N	443.416	0.723	0	40	ICAB	
CCOC(=O)Cc1csc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)n1	21488080	NUPPHRCVCSSZBS-LLVKDONJSA-N	428.492	0.353	0	40	ICAB	
Cc1ccccc1CN1CCN(C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	32676114	OJVGDTRVAIIEPE-UHFFFAOYSA-N	438.532	0.867	0	40	ICAB	
O=C(NCCn1ccnc1-c1ncccn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	96099080	IEPTWVNULVACOJ-UHFFFAOYSA-N	442.501	0.791	0	40	ICAB	
Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O2)cn1	225517942	HPTCADMWWLAYDW-VXXGZENSSA-N	443.504	0.212	0	40	ICAB	biogenic,in-vitro
CN1C[C@@H](N(C)C(=O)CCSCCC(=O)N(C)[C@H]2CCC(=O)N(C)C2)CCC1=O	565508472	KCBRTUXFXYDAHS-HOTGVXAUSA-N	426.583	0.658	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O)[C@@H]1CCS(=O)(=O)C1	9253781	XLYRVKLSSRLOMR-KZULUSFZSA-N	429.445	0.767	0	40	ICAB	
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccccc3)N2C1	15707820	MUPRXGPJVVTQOH-KSZLIROESA-N	433.578	0.135	0	40	ICAB	biogenic,in-vitro
O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NCc1ccccc1	22228248	GKEPPCSCJSQMAV-UHFFFAOYSA-N	431.514	0.683	0	40	ICAB	
O=C(CN1CCN(CCOc2ccccc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O	22782849	KDAUIZLPHCHTQA-UHFFFAOYSA-N	429.521	0.969	0	40	ICAB	
CN(CC(=O)N1[C@H]2CC[C@H]1c1cnc(N3CCOCC3)nc1C2)[C@@H]1CCS(=O)(=O)C1	247960660	FDGNEEOHZCRKOL-DAYGRLMNSA-N	435.550	0.020	0	40	ICAB	
CN1CCN(C(=O)c2cn3cccnc3n2)C[C@H]1C(=O)NCCOc1cccc(F)c1	257321065	VZXZNRNWHVWDDK-SFHVURJKSA-N	426.452	0.820	0	40	ICAB	
C[C@@H](CCC(=O)N1C[C@H](CC(N)=O)[C@H](OC(=O)c2ccccc2)C1)N1CCN(C)CC1	643586944	MKEURNULJGPKAV-YSIASYRMSA-N	430.549	0.962	0	40	ICAB	
O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	2097407	DWVANBHPEPSMOV-LSCFUAHRSA-N	437.349	0.167	0	40	ICAB	biogenic
O=P(O)(O)O[C@@H]1O[C@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O	5665362	PHEHFLWZXFWCCY-KNPMLCFXSA-N	441.312	0.264	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)CC1	9014859	NGJHXPRXBIDMNH-MRXNPFEDSA-N	442.520	0.314	0	40	ICAB	
CCCn1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc2c(=O)n(C)c(=O)n(C)c21	11845289	NNUNRHQHEJYRTF-UHFFFAOYSA-N	427.461	0.640	0	40	ICAB	
NC(=O)C[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	16021005	IVMQJJIHDGUVPT-NZQNYPKQSA-N	436.443	0.664	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@H]1CCS(=O)(=O)C1	16695339	HBPVOPCEKIEUOW-YOEHRIQHSA-N	432.502	0.666	0	40	ICAB	
CCn1c(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc2c(C)nn(C)c2c1=O	28556844	LEBYAUICNCEJBA-UHFFFAOYSA-N	446.533	0.978	0	40	ICAB	
Cc1cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)ncn1	77200574	RVDPCEOJTUWTGA-UHFFFAOYSA-N	431.518	0.768	0	40	ICAB	
NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222712000	ULUDPDFLLVTJDW-UHFFFAOYSA-N	433.486	0.753	0	40	ICAB	
CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C[C@@]1(O)CCN(c2ncccn2)C1	257226047	FIXHAJYXKBVYIR-QHCPKHFHSA-N	441.532	0.787	0	40	ICAB	
COc1ccc(-c2cc(C(=O)N3CC[C@@H](O)[C@@H](O)[C@H](N4CCOCC4)C3)nn2C)cc1	257232394	GKSCFCRNQGIMKP-NJYVYQBISA-N	430.505	0.364	0	40	ICAB	
Cc1ncnc(N2C[C@H]3CN(S(=O)(=O)c4ccc(OCC(N)=O)cc4)C[C@H]3C2)c1C	1888906709	WGZPVGOEZCKCNF-IYBDPMFKSA-N	431.518	0.714	0	40	ICAB	
CCOc1ccccc1C(=O)NCC(=O)OCC(=O)NC(=O)[C@@H]1COc2ccccc2O1	3366093	BDRIHIMYYFSBHZ-SFHVURJKSA-N	442.424	0.841	0	40	ICAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=S)SCc2ccccc2)[C@H]1O	4822973	AEYRIHZIRFACRE-RKCSVJPLSA-N	432.531	0.836	0	40	ICAB	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1	8952692	HLRNKNWIWDVDDM-WMZOPIPTSA-N	444.488	0.711	0	40	ICAB	biogenic
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NC1CC1	9302628	PULNXSMQPLGNOG-UHFFFAOYSA-N	437.547	0.877	0	40	ICAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	15957146	WSYFWXFVZOQPKV-WDEBQMKVSA-N	448.479	0.800	0	40	ICAB	biogenic
CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)cc1	20803155	NZKBWXPRECWUPA-IBGZPJMESA-N	429.521	0.240	0	40	ICAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	32796913	JUYUXQQYFWPJEK-QWHCGFSZSA-N	427.910	0.773	0	40	ICAB	
O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCN(C[C@H]2CCCO2)CC1	32987912	HSISRLQQROADLC-MRXNPFEDSA-N	441.525	0.783	0	40	ICAB	
CC(C)N1CCN(S(=O)(=O)c2cncc(Br)c2N2CCNCC2)CC1	72210929	OCRWHBHJMRDYOK-UHFFFAOYSA-N	432.388	0.968	0	40	ICAB	
NC(=O)C1CCN(c2ccccc2NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)CC1	72278431	FQQAQLQFRRADIQ-UHFFFAOYSA-N	438.531	0.837	0	40	ICAB	
NCCOc1cccc(C(=O)N[C@@H]2CCC[C@@H](n3cnc4c(N)nc(N)nc43)[C@@H]2O)c1	257240986	HWCGRLLEMQYDMQ-IIAWOOMASA-N	426.481	0.213	0	40	ICAB	
Cc1cc(C)n(CC(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)n1	2037977898	WEQBZVSXKAVUIT-KJWYOANISA-N	433.465	0.039	0	40	ICAB	
CCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)[C@H]1CCS(=O)(=O)C1	9252757	AUDVCCLJSJUWBF-ZDUSSCGKSA-N	436.577	0.347	0	40	ICAB	
COC(=O)CC(=O)[C@H](C(=O)OC)C(c1cccs1)[C@H](C(=O)CC(=O)OC)C(=O)OC	12040793	ZKRWAWLJUAZOGD-HOTGVXAUSA-N	442.442	0.675	0	40	ICAB	
COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)N1CCN(S(C)(=O)=O)CC1)CC3	20730280	XFSPYMFDYIHWEJ-UHFFFAOYSA-N	448.545	0.945	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C)CC2)N[C@H]1c1ccc(OC)c(OC)c1OC	49757735	WQIVVYPEDUEICF-HOTGVXAUSA-N	434.493	0.666	0	40	ICAB	
COCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	57010940	LWTYXQBIAYYONE-UHFFFAOYSA-N	430.484	0.541	0	40	ICAB	
NC(=O)c1ccc(C(=O)NC[C@H](NC(=O)c2ccc(C(N)=O)nc2)c2ccccc2)cn1	78975799	ZQDVQWPYJJAEIV-SFHVURJKSA-N	432.440	0.576	0	40	ICAB	
CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1	95478380	JLPKGKRHUXBUAM-HNNXBMFYSA-N	430.600	0.578	0	40	ICAB	
COC(=O)[C@@](C)(O)CNC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1	95942117	LMYWYXISRUHMCY-SFHVURJKSA-N	442.515	0.992	0	40	ICAB	
COCCCNC(=O)C1CCN(C(=O)N[C@@H]2CCCN(CCN3CCOCC3)C2)CC1	1687426934	SNOMXDVIFCIULL-HXUWFJFHSA-N	439.601	0.357	0	40	ICAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O	8776201	DFESWNFXIHSDBU-NRFANRHFSA-N	449.427	0.474	0	40	ICAB	
O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	9489781	KUWRWKCKBIKYHY-QGZVFWFLSA-N	436.465	0.390	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1	13031588	ZKHBCOHFRPOIBQ-UHFFFAOYSA-N	438.550	0.602	0	40	ICAB	
CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc5nncn5n4)CC3)cc2C[C@H]1C	13847821	XXGFPIWFXGRBPN-CQSZACIVSA-N	441.517	0.933	0	40	ICAB	
CN(CCO)C(=O)c1cc([C@H]2CN(C(=O)CN3CCCC3=O)CCO2)nc2ccccc12	19759789	WAVXSAYNEVEFOK-HXUWFJFHSA-N	440.500	0.821	0	40	ICAB	
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1)Nc1ccc(OC(F)(F)F)cc1	20464815	DBQLRVAQMZALQL-FXUDXRNXSA-N	435.399	0.528	0	40	ICAB	biogenic,in-vitro
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)cc1	24756404	VXBDHEAUNGVCEL-UHFFFAOYSA-N	439.534	0.557	0	40	ICAB	
Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)NC1=NCCS1	32579364	QVUQZOBTJXLASO-UHFFFAOYSA-N	434.503	0.785	0	40	ICAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)C3CC3)CC2)C1=O	35269393	NZGAHPYUTYHHDH-QFIPXVFZSA-N	427.505	0.515	0	40	ICAB	
Cn1nnnc1SCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1	38488085	BWZNZYADXVUDMJ-UHFFFAOYSA-N	440.489	0.837	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	50043864	ZPYIPTZBCBWIOO-IRXDYDNUSA-N	434.493	0.666	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1	224261396	BFTTXKMECWYMKS-CQSZACIVSA-N	433.552	0.104	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)cc1	224325097	DEGPZWCZZTXRRO-UHFFFAOYSA-N	446.533	0.783	0	40	ICAB	
COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@@](C)(O)CO)O4	253396753	FAHHHDIOEBPGCF-PJIZGREPSA-N	444.436	0.975	0	40	ICAB	biogenic,in-vitro
C[C@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O	1529054252	CIAXXTSXVCLEJK-FEQJZKSVSA-N	448.380	0.489	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CN(c4ccc5nncn5n4)C[C@@H]3C2)cc1	1888959394	UVNHGHQBVJSZLQ-IYBDPMFKSA-N	441.517	0.583	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12	6041520	HIWJJOYYZFELEZ-HUDYRDMDSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
Cc1c(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(C)c(=O)n1C	6529499	DUOQCLHDLZEAPO-UHFFFAOYSA-N	446.451	0.922	0	40	ICAB	
CCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1	6546494	VBLPACWSJYHTFY-UHFFFAOYSA-N	433.490	0.767	0	40	ICAB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)n1	8915251	XMJKTNRFMUKYSF-JTQLQIEISA-N	433.895	0.956	0	40	ICAB	
Cc1ccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1S(=O)(=O)N1CCCCC1	9580376	DRYXBSKWABFMIR-UHFFFAOYSA-N	439.519	0.672	0	40	ICAB	
COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1	9600285	XRSXJLUMWLHTLA-IBGZPJMESA-N	447.513	0.517	0	40	ICAB	
COc1cccc(N2C[C@H](NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)c1	12180153	OIZAAPGRNCOGNE-OAHLLOKOSA-N	432.502	0.990	0	40	ICAB	
O=C(CSc1nnnn1C[C@H]1CCCO1)NC[C@H]1CN(Cc2ccccc2)CCO1	22132019	BJGUVZWQBBKHTQ-MSOLQXFVSA-N	432.550	0.961	0	40	ICAB	
O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)N1CCOCC1	22852794	PWOQKIGYEDLPLP-UHFFFAOYSA-N	431.445	0.428	0	40	ICAB	
Cc1ccc(-n2nnnc2SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	24002308	OPLSNCAXPUUJEA-INIZCTEOSA-N	436.563	0.394	0	40	ICAB	
COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)c1	38828169	ZXGLGCRXGDVYOD-GFCCVEGCSA-N	429.433	0.688	0	40	ICAB	
O=C(Cn1nc2c(N3CCOCC3)nccn2c1=O)N1CCN(c2ccccc2F)CC1	49399985	QEWBCKPFXBXONN-UHFFFAOYSA-N	441.467	0.216	0	40	ICAB	
CN1CCCC[C@@H]1C(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	72311562	AWMMFLDHMVFLSK-MRXNPFEDSA-N	430.571	0.564	0	40	ICAB	
CN(Cc1nnnn1-c1ccc(S(C)(=O)=O)cc1)C1CCN(c2ncccn2)CC1	95963704	AMKSEDBRTRLMLK-UHFFFAOYSA-N	428.522	0.957	0	40	ICAB	
COc1ccc(CCNC(=O)[C@@H]2CN(C(=O)Cn3nc(C)ccc3=O)CCN2C)cc1C	257298743	RNCUVAQQDSUNFH-IBGZPJMESA-N	441.532	0.370	0	40	ICAB	
CC(=O)NCC(=O)N1CCc2cc(C(=O)N[C@H]3C[C@@H](C)N(c4cnn(C)c4)C3=O)ccc21	608231647	HDLLIUJCQCYDBX-ACJLOTCBSA-N	438.488	0.369	0	40	ICAB	
O=C(C[C@H](C(=O)O)S(=O)(=O)O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	8614202	KGURCQKMBRSUMP-SNVBAGLBSA-N	435.461	0.614	0	40	ICAB	
CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)O)c(=O)n3CC(=O)N2CCOCC2)CO1	13608781	LJRXAZPSMRPWOA-UHFFFAOYSA-N	437.474	0.019	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1	96124234	LMEODFVHKQLNOX-UHFFFAOYSA-N	442.505	0.270	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)CC(=O)NC(C)C)CC2)cc1	12759647	NVMGLLXUEGUXKX-UHFFFAOYSA-N	440.566	0.375	0	40	ICAB	
CCOC(=O)C1=C(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)NC(=O)NC1	12929695	JAWRIBGENFPIDQ-UHFFFAOYSA-N	440.497	0.652	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@@H](C)O1	14197714	HASCQCQYNQXETD-IYBDPMFKSA-N	443.591	0.836	0	40	ICAB	
COCCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(S(=O)(=O)C(C)C)C2	19451098	XIHUXVHLLVLYQU-MRXNPFEDSA-N	426.539	0.956	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)O[C@H](CO)[C@@H](O)[C@H]1O	106382060	GJFJDKFSKAEJGX-DGADGQDISA-N	449.685	0.906	0	40	ICAB	
CCOC(=O)Nc1ccn([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1	5119166	VWBHWVDPWFJTMQ-UKMLZYKCSA-N	441.393	0.136	0	40	ICAB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1	8745401	JDOTYHDJFOCRJD-BDJLRTHQSA-N	432.445	0.566	0	40	ICAB	
C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O	12568712	GLRVOMRWBWBVEW-YJYMSZOUSA-N	441.456	0.910	0	40	ICAB	
O=C1CN(C(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)o2)C2(CCCCC2)C(=O)N1	12788945	DMKSAUONFOETKC-LLVKDONJSA-N	442.519	0.252	0	40	ICAB	
COCCN1C[C@H](C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1=O	72338802	FDJNHOIJNOIRDY-BEFAXECRSA-N	436.534	0.450	0	40	ICAB	
COC(=O)CN1Cc2c(C(=O)N3CCC(O)CC3)ncn2-c2ccccc2S1(=O)=O	96147447	IWFSYBABRAZWIT-UHFFFAOYSA-N	434.474	0.147	0	40	ICAB	
CC(=O)N1CCc2ncnc(-c3cnn(C)c3)c2C[C@@H](C(=O)N2CC[C@@H](N(C)C)C2)C1	306138416	RXFJUAMBJOEUHU-SJLPKXTDSA-N	425.537	0.603	0	40	ICAB	
CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(-n3cnnn3)cc2)n1C	9878245	LNVQHYMMCZXWPQ-UHFFFAOYSA-N	441.437	0.530	0	40	ICAB	
CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc5nnc(C)n5n4)CC3)ccc21	11696281	YRBCEMQEESLGFZ-UHFFFAOYSA-N	441.517	0.853	0	40	ICAB	
CCCn1c(CCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21	12535083	RBNMIKDCCBHJBM-CYBMUJFWSA-N	442.563	0.672	0	40	ICAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(c2ccncc2)CC1	12781560	NBFXYWGDSIXUPK-UHFFFAOYSA-N	432.502	0.870	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c12	13424729	MYXNWGACZJSMBT-LZHVCYTJSA-N	432.381	0.092	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16924668	BZOOEMDKUJHUEP-XDYICZGBSA-N	425.423	0.395	0	40	ICAB	
COc1cccc([C@@H]2CN(C(=O)CN3CCN(CCO)CC3)C[C@H]2c2csnn2)c1	19566059	PKQCUNQPFSQQGS-RBUKOAKNSA-N	431.562	0.866	0	40	ICAB	
CNC(=O)CSc1nnc(N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)s1	23141776	HVCPDRDEMRTNRT-AWEZNQCLSA-N	435.531	0.865	0	40	ICAB	
COC(=O)CCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C	23193290	FDAUOGITSNPQPH-UHFFFAOYSA-N	438.506	0.206	0	40	ICAB	
CN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1	28711171	BKAFQOMHUUCVKB-NSHDSACASA-N	440.420	0.400	0	40	ICAB	
CCS(=O)(=O)N1CCC(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)CC1	30064423	QVYGOIKMLCNPQJ-UHFFFAOYSA-N	429.564	0.888	0	40	ICAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1nncs1	36358707	PHAAYHVVVVICMV-UHFFFAOYSA-N	427.483	0.929	0	40	ICAB	
CCOC(=O)CNC(=O)C[C@@]1(C(=O)NCC(=O)OCC)CCN(C(=O)OC(C)(C)C)C1	84793498	JMANIGRLKGKXBF-FQEVSTJZSA-N	443.497	0.362	0	40	ICAB	
O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3F)C2)C1=O	225393724	APIHYZAWZYBGNH-MJGOQNOKSA-N	444.507	0.197	0	40	ICAB	biogenic,in-vitro
Cn1ccnc1COc1ccc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3cscn3)C2)cc1	585270503	LNESAGOLRVZUMA-NQIIRXRSSA-N	443.529	0.793	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ccc(C)nc2)CCCCOC[C@H](O)[C@@H]1O	643912693	FCZGLNDCSOJYKF-ACRUOGEOSA-N	437.537	0.618	0	40	ICAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)c1	10369966	KGLJDHGKWQYRRA-UHFFFAOYSA-N	427.479	0.717	0	40	ICAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)NC1CC1	12409581	HKOCHKKZXWNZAM-NWDGAFQWSA-N	437.547	0.875	0	40	ICAB	
Cn1c(N)c(C(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(C)c1=O	12618619	JWOFQJCGHHGIPO-UHFFFAOYSA-N	433.515	0.818	0	40	ICAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCOCC1	12851812	FJIQYLNTMLVNOB-AWEZNQCLSA-N	442.490	0.307	0	40	ICAB	
NC(=O)NC(=O)CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1	12856627	UHIUWBXDKOTZFG-UHFFFAOYSA-N	441.491	0.435	0	40	ICAB	
O=C(CCNC(=O)c1cnccn1)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	48300335	HPECHWVGENNBAJ-HNNXBMFYSA-N	438.506	0.098	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2nc(C3CCN(Cc4ccncc4)CC3)[nH]c(=O)c2C1	72399030	OPUBRHSEPJXJFC-UHFFFAOYSA-N	432.550	0.709	0	40	ICAB	
CCCn1ccc(C(=O)N[C@@H]2CC[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H](O)[C@H]2O)n1	257236180	HBCFSSYSBAWOHE-IRWJRLHMSA-N	428.497	0.354	0	40	ICAB	
O=C(NC[C@@H]1CCCO1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1	9234157	PROKSPBLKSEJAJ-APWZRJJASA-N	431.489	0.572	0	40	ICAB	
COC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2oc1=O	9435883	VJYZQGXHCQWVLY-CYBMUJFWSA-N	437.470	0.841	0	40	ICAB	
CN(CC(=O)N1[C@H]2CC[C@@H]1c1cnc(N3CCOCC3)nc1C2)[C@@H]1CCS(=O)(=O)C1	12142584	FDGNEEOHZCRKOL-HDMKZQKVSA-N	435.550	0.020	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)CC1	13074795	ZHJJKOQHEMJMKR-UHFFFAOYSA-N	441.506	0.459	0	40	ICAB	
CC1=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H](c2cn(C)nc2C)n2ncnc2N1	36621334	JRCLLRSITMLGMV-MRXNPFEDSA-N	428.478	0.895	0	40	ICAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)N3CCN(C)CC3)n2C)cc1	72190849	CITJTJLKTJOZJO-UHFFFAOYSA-N	432.550	0.549	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	229665222	IHORFNLQKOWMTR-DKYSKURPSA-N	446.891	0.505	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C[C@H]2CN(c3cnccn3)C[C@@H]2C1	1888921732	JLGGUDMYRQNYNI-QZTJIDSGSA-N	443.529	0.706	0	40	ICAB	
NC(=O)c1ccsc1NC(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21	9389913	TWHRYTRGHZWZSX-UHFFFAOYSA-N	436.471	0.458	0	40	ICAB	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O	14093796	KDTLZDUDJQPLEL-NRFANRHFSA-N	444.513	0.711	0	40	ICAB	
O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12	28577880	ICLVCWSZHUZEFT-QNDFHXLGSA-N	432.381	0.050	0	40	ICAB	biogenic,in-vitro
O=C(CN1CCCNC1=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	32824376	QKQGXOGOGLINGF-UHFFFAOYSA-N	445.339	0.697	0	40	ICAB	
CN(CC(=O)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2)[C@H]1CCS(=O)(=O)C1	247987754	KVBRGOZTMHIWQZ-JYJNAYRXSA-N	430.530	0.431	0	40	ICAB	
Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O	1357109279	GYFZFNBHWAGTMO-IWEFOYFVSA-N	426.477	0.386	0	40	ICAB	
O=C1NC(=O)[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)N1	9463340	FZCIEVHKEQDOQX-QGZVFWFLSA-N	430.486	0.661	0	40	ICAB	
Cc1ccc(OC[C@@H](O)Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10274137	UUKBTPMVNCPRHB-HNNXBMFYSA-N	431.493	0.285	0	40	ICAB	
COc1ccc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCC(O)CC4)N3C2)cc1	22937006	ILCXZVGMXFUIJT-UEXGIBASSA-N	430.549	0.490	0	40	ICAB	biogenic,in-vitro
CCOC(=O)c1ccc(N2CCN(CN3C(=O)NC4(CCN(C)CC4)C3=O)CC2)nc1	23145178	HTUNGNWWUDVGET-UHFFFAOYSA-N	430.509	0.354	0	40	ICAB	
O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CCN(C(=O)N2CCCCC2)CC1	32900310	GDLQKOFCBDDCQZ-UHFFFAOYSA-N	439.538	0.399	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3cncc(-n4cccn4)n3)CC2)o1	40153643	CLLZEQRBFURKSL-UHFFFAOYSA-N	432.462	0.943	0	40	ICAB	
Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3Cl)[C@@H](O)[C@H]2O1	225519769	BVAPASHHAKGHIK-AVQZXHFCSA-N	435.912	0.550	0	40	ICAB	biogenic,in-vitro
CS(=O)(=O)N1CCN(C(=O)N2CCC(S(=O)(=O)Cc3ccccc3)CC2)C1=O	390828840	BXQHOKHPJNBFTN-UHFFFAOYSA-N	429.520	0.883	0	40	ICAB	
Cc1cc(S(N)(=O)=O)ccc1OCC(=O)N1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1	2037885130	FEAUZBQLRSQLPN-HOTGVXAUSA-N	427.523	0.145	0	40	ICAB	
CC(C)[C@@H](OC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1)C(=O)NC(N)=O	3428593	REPLBLRIBPSFFA-LLVKDONJSA-N	425.385	0.904	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)CCN1C(=O)COc2ccccc21)[C@H]1CCS(=O)(=O)C1	12791677	BDABKXFIARXISP-CABCVRRESA-N	438.502	0.769	0	40	ICAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NC[C@@H]1CCCO1	13689877	FMNTWSBRRCSYSF-ZDUSSCGKSA-N	432.520	0.855	0	40	ICAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)n2C)cc1OC	32579296	WGEQTLDWOHBAJV-UHFFFAOYSA-N	435.506	0.713	0	40	ICAB	
CCOC(=O)c1ccc(N2C(=O)C=C(N3CCN(CC(=O)NC(C)C)CC3)C2=O)cc1	35999479	RKRIRNJPPXKDJM-UHFFFAOYSA-N	428.489	0.763	0	40	ICAB	
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)c(OC)c1	38828177	OVRJZJMZPPYDRI-GFCCVEGCSA-N	429.433	0.688	0	40	ICAB	
O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1	100102919	IPXUFTHQKWLJBX-IAGOWNOFSA-N	439.520	0.330	0	40	ICAB	
CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc13	141829458	YQAUTKINOXBFCA-MECGKIRXSA-N	433.501	0.646	0	40	ICAB	
CC(=O)N1CCN(C[C@]2(O)CCN(CC3(O)CCN(c4ccccc4F)CC3)C2)CC1	257344452	ZXGAUBHWUZEMKZ-HSZRJFAPSA-N	434.556	0.758	0	40	ICAB	
O=S(=O)(NCCNc1cnccn1)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1	509761408	JHJOHPSRQWHEJQ-UHFFFAOYSA-N	439.441	0.708	0	40	ICAB	
CN(Cc1nc2c(N)nc(N)nc2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	8627931	DWWYTSWWEMXFNT-NSHDSACASA-N	442.436	0.202	0	40	ICAB	
O=C(CN1CCCC1=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	8849930	RLXZANLAVJCBAD-UHFFFAOYSA-N	434.452	0.747	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccncc2)c(C)c1	9489738	JJJBNERXRYEFHO-SFHVURJKSA-N	446.529	0.786	0	40	ICAB	
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	9666485	QEQDQQNCVSXJJO-VBKZILBWSA-N	433.486	0.394	0	40	ICAB	
C[C@@H](O)[C@H](NC(=O)C[C@@H](CNC(=O)C1CCNCC1)c1ccc(Cl)cc1)C(=O)O	13548279	JWZXOKJSFIXIBL-MRAWALMUSA-N	425.913	0.880	0	40	ICAB	
COCCN(C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1	14228693	VZKBEJQLZIGHMD-FOIQADDNSA-N	435.502	0.042	0	40	ICAB	
CC(C)NC(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3NC(=O)CN3CCC[C@@H]3CO)[C@@]21C	19450045	OQICFPXIDQDHEZ-KBHIOQAXSA-N	441.532	0.693	0	40	ICAB	
O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)C1=CC=CN2CCS(=O)(=O)N=C12	32741607	OLKWNXREIVBBLJ-QGZVFWFLSA-N	431.470	0.627	0	40	ICAB	
CCn1cc([C@H]2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)N(C)S(=O)(=O)N2)c(C)n1	72335048	ROQXNTKOVDUOJM-CVEARBPZSA-N	435.506	0.836	0	40	ICAB	
CN(C(=O)c1ccc(OCCCN)cc1)[C@H]1CC[C@@](O)(Cn2ccc(O)nc2=O)[C@H](O)C1	257283617	OZARIKRQBGPQNG-AQOAWAETSA-N	446.504	0.093	0	40	ICAB	
COCCNC(=O)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2cc(C(C)=O)[nH]n2)C1	1565556555	NOHVHIGCWUBIGP-HXUWFJFHSA-N	429.481	0.449	0	40	ICAB	
Cc1nc(S[C@@H](C)C(=O)NC(=O)NC2CC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	9964906	XTLPNWCFURNAAQ-JTQLQIEISA-N	434.522	0.923	0	40	ICAB	
CCCCn1c(N)c(N(C)C(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)c(=O)[nH]c1=O	14655261	OFGYSZREAYAXLW-CYBMUJFWSA-N	429.477	0.943	0	40	ICAB	
COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1	32631742	JGFWAYJAFNGKSC-UHFFFAOYSA-N	425.488	0.617	0	40	ICAB	
Cc1ccc(=O)n(CC2(O)C[C@@H]3CC[C@@H](C2)N3Cc2cnc(N3CCOCC3)nc2)n1	100737851	XQFSXSABCFKOHI-OALUTQOASA-N	426.521	0.736	0	40	ICAB	
CS(=O)(=O)N1CCc2nc3n(c(=O)c2C1)CC1(CCN(Cc2ccccn2)CC1)C3	306139611	TVTDJBXWAWQIHC-UHFFFAOYSA-N	429.546	0.795	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccn2)cc1	9489770	CCLLRJJYPRYELP-SFHVURJKSA-N	432.502	0.560	0	40	ICAB	
NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)CC1	12031190	GVRSWQPUJYAASI-CYBMUJFWSA-N	432.495	0.124	0	40	ICAB	
O=C(NCC(=O)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1	12390870	JZPIOZJBMVLMHC-ZDUSSCGKSA-N	437.547	0.831	0	40	ICAB	
CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12537917	ZUPBXVQKJDFXPS-BQYQJAHWSA-N	426.447	0.309	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3ccc[nH]c3=O)n2)CC1	16851197	MXZXRWDJTHGJSL-UHFFFAOYSA-N	439.519	0.120	0	40	ICAB	
CCOCCCNC(=O)C1CCN(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC1	32916303	JPEOVVFSGPKWIC-UHFFFAOYSA-N	440.566	0.205	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(C(=O)N2CCC(CN3CCN(C)CC3)CC2)cc1	72275307	ZTUQCKVVUWHTST-UHFFFAOYSA-N	438.594	0.711	0	40	ICAB	
Cc1ccc(S(=O)(=O)NC(=O)[C@@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)c(C)c1	72310861	OFVFCVCJZWRAKA-CYBMUJFWSA-N	428.536	0.826	0	40	ICAB	
Cc1cn([C@H]2CN(C(=O)CCCc3nc(-c4ccccn4)no3)C[C@@H]2O)c(O)nc1=O	257307027	SWXZMCRRMIODSI-GJZGRUSLSA-N	426.433	0.469	0	40	ICAB	
CSCC[C@@H](C(=O)N1CCC2(CC1)C[C@H](O)CNC2=O)N1C(=O)c2ccccc2C1=O	1152703271	GYQFQUWBJLPRMV-YOEHRIQHSA-N	445.541	0.894	0	40	ICAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1	8687798	OMBRJVZHQIFKHY-UHFFFAOYSA-N	433.490	0.586	0	40	ICAB	
O=C(NCCNC(=O)C1CCN(c2ccc3nnnn3n2)CC1)c1ccc(Cl)cc1	12757223	NUMQQCHKYSBOFF-UHFFFAOYSA-N	428.884	0.935	0	40	ICAB	
CCS(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccc2c(c1)OCCO2	14397680	AJTJFSVYOHWPBU-UHFFFAOYSA-N	427.523	0.452	0	40	ICAB	
CC(C)C(=O)N1CCC(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1	23132152	IINYFVMKLSZQLB-UHFFFAOYSA-N	438.550	0.430	0	40	ICAB	
CN(C(=O)CN1CCN(C(=O)c2cccc(OC(F)F)c2)CC1)[C@@H]1CCS(=O)(=O)C1	25264520	MZFWYJXZFOTJLO-OAHLLOKOSA-N	445.488	0.691	0	40	ICAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCC(N)=O)C2=O)o1	33644142	GTKQHLZYKSUIBC-QPEQYQDCSA-N	444.356	0.931	0	40	ICAB	
O=C(CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)NC1CC1	35310627	XZYURGUIZPCXIX-OAHLLOKOSA-N	428.489	0.234	0	40	ICAB	
CN(C(=O)CCn1nnc2ccccc2c1=O)S(=O)(=O)c1ccc2c(c1)OCCO2	59369056	DDKAZIVRCGZOFU-UHFFFAOYSA-N	430.442	0.800	0	40	ICAB	
COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(CCC(C)C)C3)C2=O)cc1	225396116	ISSJRGBMKSOTIV-MOPGFXCFSA-N	429.517	0.878	0	40	ICAB	biogenic,in-vitro
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1C(=O)[C@H](O)C(C(N)=O)=C(O)[C@H]1N(C)C	252516084	PZZZVCOCFNAQSB-ITDSCVKFSA-N	442.424	0.558	0	40	ICAB	
O=C(NC[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)OCC1c2ccccc2-c2ccccc21	299872228	USLKEBRNVKYNDJ-YHDCXSKOSA-N	429.425	0.460	0	40	ICAB	
COCC(=O)N1CCN(CC2(O)CCOCC2)C[C@](O)(COc2ccc(C)c(C)c2)C1	585283083	PPNHVFRTUVYUPH-HSZRJFAPSA-N	436.549	0.745	0	40	ICAB	
NC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1	9600005	WBRJFBYNHUHEKB-UHFFFAOYSA-N	443.532	0.389	0	40	ICAB	
C[C@@H]1Cc2cc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)ccc2N1S(C)(=O)=O	14116398	YGQCCUGJRZMJTN-RHSMWYFYSA-N	441.575	0.342	0	40	ICAB	
COc1ccc([C@@H]2C[C@H](C(=O)N3CCC(C(N)=O)CC3)N(C)S(=O)(=O)N2)cc1OC	19590894	NIRYXYAAJXLWJF-LSDHHAIUSA-N	440.522	0.007	0	40	ICAB	
O=S1(=O)C[C@@H](O)[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1	575423801	QHLHTCQPUUBZQJ-DTWKUNHWSA-N	449.142	0.648	0	40	ICAB	
COCCn1cnc2c(N3C[C@@H]4CN(S(=O)(=O)c5cccnc5)C[C@H]4C3)ncnc21	1888930424	FQTFSWDSWVICQU-HUUCEWRRSA-N	429.506	0.625	0	40	ICAB	
COC(=O)Cc1cc(O)nc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1	8945172	HVZNLTOEDSPFSP-ZDUSSCGKSA-N	431.536	0.662	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccncc2)cc1C	9489754	FNLGUUNGFOFVFB-SFHVURJKSA-N	448.501	0.178	0	40	ICAB	
O=C(COc1ccccc1)NCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	12618608	MCCGGRJHKJKXBY-UHFFFAOYSA-N	441.513	0.595	0	40	ICAB	
O=S1(=O)C[C@H](N2CCN(c3ccccn3)CC2)[C@@H](S(=O)(=O)c2cccs2)C1	13371220	KDXNGEVAHCESAR-GJZGRUSLSA-N	427.573	0.905	0	40	ICAB	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2cn3cccnc3n2)CC1	48272943	SRHAQJUDKQVJAI-UHFFFAOYSA-N	447.473	0.872	0	40	ICAB	
N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1	58158700	HEVMICVOMKVHMA-RBUKOAKNSA-N	430.530	0.511	0	40	ICAB	
COC(=O)c1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(N)=O)c(C)c1	79108187	KVJYHIJWVQRFOF-QGZVFWFLSA-N	447.513	0.663	0	40	ICAB	
C[C@@H](C(=O)NCCn1nc(-n2cncn2)ccc1=O)n1nc(-c2cccs2)ccc1=O	96097947	JIPVBDUWEXFXTI-ZDUSSCGKSA-N	438.473	0.487	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)C2)cn1	102644277	YOVFTLTZISZSQQ-VFZGTOFNSA-N	441.407	0.628	0	40	ICAB	
CCOC(=O)/C=c1/s/c(=C\c2ccc(CC)cc2)c(=O)n1CC(=O)N1CCOCC1	102964433	SPTQTTVOBHLDMR-ONPRKJMBSA-N	430.526	0.503	0	40	ICAB	
O=C(Nc1ccc(-n2nnnc2O)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1	507871747	GXVCVHDAVRGTBV-UHFFFAOYSA-N	428.474	0.851	0	40	ICAB	
O=C(C[C@@H]1OC[C@H]2CN(c3cc(C(F)(F)F)ncn3)CC[C@@H]12)NC1CS(=O)(=O)C1	585109687	ZXBMHOKLSPNSNY-RTXFEEFZSA-N	434.440	0.640	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CC[C@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)cn1	1888913424	XXTHSUMFSNFOFD-JTQLQIEISA-N	431.400	0.966	0	40	ICAB	
COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/c1c(O)[nH]c(=O)[nH]c1=O	8762000	XUUYBGAMTPGXGT-BQYQJAHWSA-N	425.353	0.931	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)n(C)c1=O	9631533	AXDTYJJJOQZFQQ-UHFFFAOYSA-N	440.243	0.922	0	40	ICAB	
Cn1cccc1C(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F	10898252	FQSLLJZVONPJGW-UHFFFAOYSA-N	433.364	0.221	0	40	ICAB	
O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCCN1CCOCC1	20663664	JAAWDHSLDMBXID-INIZCTEOSA-N	432.477	0.454	0	40	ICAB	
O=C(Cc1ccccc1)NC[C@H]1O[C@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O	96296055	GMINONGQGIZETJ-ILWGZMRPSA-N	428.533	0.890	0	40	ICAB	biogenic,in-vitro
CN(C(=O)c1ccc(OCCN2CCCC2)cc1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257275710	NQOPGYMSUBHELC-MQSCRBSSSA-N	444.576	0.947	0	40	ICAB	
CNC(=O)[C@@H]1CN([C@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)CCN(S(C)(=O)=O)C1	585289148	MYWZWPMPFOXUAG-QXCFHYIPSA-N	425.551	0.287	0	40	ICAB	
COC(=O)[C@@H]1CCCN(CC(=O)NCc2cccc(CN3CCC[C@H](C(N)=O)C3)c2)C1=O	1126046524	AXLRPFPGGIPPJH-RBUKOAKNSA-N	444.532	0.412	0	40	ICAB	
C[C@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	8705053	MKOMKDUTNRNTEC-AAEUAGOBSA-N	427.527	0.848	0	40	ICAB	
COC(=O)/C=C(\Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(=O)NCCO	12324128	RLFXFPNDGPVXMZ-WJDWOHSUSA-N	449.489	0.472	0	40	ICAB	
O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)N[C@@H]1CCS(=O)(=O)C1	12694175	IMNQJVNSCMHTSF-CVEARBPZSA-N	434.470	0.467	0	40	ICAB	
O=C1CN(C(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)o2)C2(CCCCC2)C(=O)N1	12788949	DMKSAUONFOETKC-NSHDSACASA-N	442.519	0.252	0	40	ICAB	
COc1ccc2c(c1)C(=O)N[C@@]1(CC2)CN(C(=O)[C@H]2CC(=O)N(C)C2)C[C@@H]1C(=O)N(C)C	19587121	ULMIPXSJXSBABQ-HOSQHVHZSA-N	442.516	0.135	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1	23458673	GDAJBJBKOMQZCI-UHFFFAOYSA-N	435.525	0.927	0	40	ICAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)CN3CCOCC3)CC2)cc1	23674295	GLBWOJIEGNOTLE-IBGZPJMESA-N	425.595	0.984	0	40	ICAB	
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c21	35271797	QKPKGDDHOGIEOO-NLONATAVSA-N	434.397	0.025	0	40	ICAB	biogenic,in-vitro
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(CCOCCO)CC1)cn2CC(=O)O	36360855	AMKXIGYGPUGOPG-HXUWFJFHSA-N	435.477	0.487	0	40	ICAB	
Cc1c(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c(=O)oc2c(C)c(O)ccc12	79495298	YTZJSKWYRAJGGA-OAHLLOKOSA-N	434.514	0.989	0	40	ICAB	
C[C@@H](C(=O)NCCO)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222705116	GCGLOGRVIKMZPR-SFHVURJKSA-N	447.557	0.974	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc(O)c12	253388714	HIWJJOYYZFELEZ-DWKCJSFCSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
CN(C(=O)COCc1nc2ccccc2n1C)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257239174	HOFIESWPAMLXPC-JBYIUTFZSA-N	429.521	0.262	0	40	ICAB	
O=C1NC(=O)C2(CCN(C(=O)c3cccc(NN4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2)N1	1116737555	YEFLPSIPQVIDBW-IYBDPMFKSA-N	437.456	0.779	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)cc1	9489775	SGQJYBHHAHHFBL-GOSISDBHSA-N	448.501	0.260	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c1	9874259	QZTHQOMIZTVHTI-OAHLLOKOSA-N	445.563	0.057	0	40	ICAB	
CCc1cccc(OC[C@@H](O)Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1	10385095	HSJUWHYPURTQCU-HIFRSBDPSA-N	431.493	0.229	0	40	ICAB	
Cc1ccc(Cl)cc1N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)O)CC1	12443291	BFSAYHZNPBFDAA-UHFFFAOYSA-N	432.868	0.796	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	16021003	IVMQJJIHDGUVPT-FAODYONGSA-N	436.443	0.664	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)F)cc3C)[C@@H]2SC1	19640153	WEDRVWSOQKXMFE-WBMJQRKESA-N	444.416	0.431	0	40	ICAB	
COc1ccc(OC)c(-c2cc(C(=O)NCCN3CCN(S(C)(=O)=O)CC3)[nH]n2)c1	44226860	HHYLPWGZDRGKLU-UHFFFAOYSA-N	437.522	0.401	0	40	ICAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1	72346950	SUHNAWKPPRGFHU-GJZGRUSLSA-N	427.505	0.820	0	40	ICAB	
CNC(=O)CN1CC2(CCN(Cc3cnn(C)c3)CC2)COc2ccccc2S1(=O)=O	96037192	JFXZVEWISIWILW-UHFFFAOYSA-N	447.561	0.832	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@@H]2[C@H](C(=O)OCC)C(=O)[C@H](C(=O)OCC)[C@H]12	104295777	VJQBZKAWMOEZKO-JAYDOHCTSA-N	426.418	0.101	0	40	ICAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)C1	260888513	PKQISVUZGBNAIF-HNNXBMFYSA-N	447.579	0.494	0	40	ICAB	
Cc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C(=O)N1CCOCC1	408612078	YGBKPPVLOVZEGM-UHFFFAOYSA-N	439.515	0.916	0	40	ICAB	
COc1cc(CN2CC[C@](O)(CN3CCN(C)CC3)C2)ccc1OCCN1CCOCC1	585273922	SYIVDPRCLZFIRK-DEOSSOPVSA-N	448.608	0.590	0	40	ICAB	
COC1(CC(=O)N2CCC3(CC2)O[C@H](C(=O)N2CCOCC2)Cn2ccnc23)CCC1	2055793587	ZSCPSYJGFFESAP-KRWDZBQOSA-N	432.521	0.918	0	40	ICAB	
COc1ccc2c(c1)O[C@@]1(CCC(=O)N(CC(=O)N[C@@H]3CCCOC3)CC1)CNC2=O	19562764	PXLKRFJFOGESCR-IVZQSRNASA-N	431.489	0.864	0	40	ICAB	
CN(C)C(=O)c1sc2ncccc2c1[C@H]1CN(S(=O)(=O)N2CCOCC2)CCO1	19703075	KDDSFXKSMADBDV-CQSZACIVSA-N	440.547	0.948	0	40	ICAB	
CCOCCO[C@@H](C)C(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	72306687	OTOBLKJXZHFBGI-HNNXBMFYSA-N	449.570	0.521	0	40	ICAB	
COC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	245377600	NEMGDAPNWPUQFO-KBMXLJTQSA-N	437.493	0.277	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C)c(Cl)c3C)[C@@H]2SC1	9431467	BLUNHGIMHXEKIP-CJNGLKHVSA-N	442.881	0.455	0	40	ICAB	
C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccc(F)c(F)c1F	12825122	QQBPGOQXILSADT-QMMMGPOBSA-N	439.350	0.421	0	40	ICAB	
Cc1ccccc1-n1nnnc1SCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	22406015	QPOXHEQJLGLFLC-HNNXBMFYSA-N	436.563	0.394	0	40	ICAB	
O=C1C[C@@H](C(=O)N2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)CN1Cc1ccccc1	72346917	HRVQGSQPVURPGZ-QGZVFWFLSA-N	437.500	0.540	0	40	ICAB	
Cc1ccccc1-n1c(CC2CCN(C(=O)CCn3ccc(=O)[nH]c3=O)CC2)n[nH]c1=O	225548047	ZVZIBQGUIXYTQI-UHFFFAOYSA-N	438.488	0.590	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)C1=NO[C@@]2(CCCN(Cc3ncc(C(F)(F)F)[nH]3)C2)C1	585101282	URLHSSXFVZRTRE-BZNIZROVSA-N	449.455	0.843	0	40	ICAB	
C=CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c1	1625481277	YHGDVFVSVWOCLI-HOTGVXAUSA-N	436.534	0.923	0	40	ICAB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1	15959428	IMWXYFOBMBVTQY-ABXWRUBCSA-N	442.513	0.267	0	40	ICAB	biogenic
CC1=NN(CCN2CCN(c3ccccc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1	56979782	RMMRKRRXYAJLLU-UHFFFAOYSA-N	436.520	0.452	0	40	ICAB	
CCN(CC)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(CN(CC)CC)C(=O)[C@@H]3[C@H]12	100819605	MWYILWLIWSFDQH-BTUSLUSDSA-N	442.560	0.849	0	40	ICAB	
COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)ccc3c2=O)ccc1O	257438095	HQQUZVFMUSCUJS-YAFMOFCGSA-N	446.408	0.395	0	40	ICAB	biogenic
CC(=O)N1CCC(N2CC3(CN(C(=O)Cc4ccccc4)C[C@@H]4C[C@@H](O)CN43)C2)CC1	514289481	MBMHTCUYZOAXJD-FCHUYYIVSA-N	426.561	0.572	0	40	ICAB	biogenic,in-vitro
O=c1c(C(c2cccnc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2	9055473	BYZYLYMHNGOZNW-UHFFFAOYSA-N	429.483	0.998	0	40	ICAB	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1	10188039	UIHGWUIWGVWVES-UHFFFAOYSA-N	437.455	0.295	0	40	ICAB	
COc1ccc(CCn2c(NCCCN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	20502810	HJGIGYHYSKRSQB-UHFFFAOYSA-N	442.520	0.809	0	40	ICAB	
COC(=O)c1ccccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCOCC2)c1=O	49409352	YJYDFPDQOKWARD-UHFFFAOYSA-N	435.458	0.295	0	40	ICAB	
CN(Cc1nnnn1-c1ccc(S(C)(=O)=O)cc1)[C@H]1CCCN(c2cccnn2)C1	95950831	PFNMLQSOFBBECY-INIZCTEOSA-N	428.522	0.957	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC2(CC1)O[C@@H](C(=O)NCc1ccccc1)Cn1ccnc12	96144693	XATLALQRNJIVNO-QGZVFWFLSA-N	433.534	0.696	0	40	ICAB	
COc1ccccc1OCCN1C[C@H](C(=O)N2CCN(S(C)(=O)=O)CC2)CC1=O	96232096	HFRSCHYXUGEMMU-OAHLLOKOSA-N	425.507	0.026	0	40	ICAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O	408549643	WCMNOIKAWUYCJY-ONNFQVAWSA-N	443.206	0.987	0	40	ICAB	
CC(C)CN(CC(=O)CN(CC(C)C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575421192	HGPKBKYOSPNQKD-QZTJIDSGSA-N	436.640	0.846	0	40	ICAB	
CC(=O)NCc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575423347	PLOYJTUEBIZANU-RBUKOAKNSA-N	438.527	0.676	0	40	ICAB	
Nn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccnc1	3428474	KSIQIUHTRZRZAZ-UHFFFAOYSA-N	433.519	0.152	0	40	ICAB	
NC(=O)CC[C@@H](NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O	8876252	BLQGPNQUHITMLW-SJORKVTESA-N	444.488	0.771	0	40	ICAB	biogenic
O=C(NCCO)c1ccc(O[C@H]2OCCO[C@@H]2Oc2ccc(C(=O)NCCO)cc2)cc1	9086634	AQAKGQHWUXHASQ-FGZHOGPDSA-N	446.456	0.288	0	40	ICAB	
CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)Cc3ccccc3)CC1)C2=O	9794592	BYVICELQKLWGPP-UHFFFAOYSA-N	435.550	0.108	0	40	ICAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	12690477	OOHMHHHPJAROCH-CYBMUJFWSA-N	437.449	0.324	0	40	ICAB	
Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O	57520679	GJKRHRNSSYOAJR-UHFFFAOYSA-N	443.485	0.802	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)C2=NN(Cc3ccccc3)C(=O)CC2)C[C@@H](C)O1	69967557	ISHVJDJAFDQMOS-IYBDPMFKSA-N	436.534	0.720	0	40	ICAB	
CCCCn1c(N)c(N(CC)C(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(=O)[nH]c1=O	102948955	ZBMNIVNITXLGGC-ZIAGYGMSSA-N	433.509	0.837	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(c4ccc5nncn5n4)C[C@@H]3C2)cc1	1888959393	UVNHGHQBVJSZLQ-HZPDHXFCSA-N	441.517	0.583	0	40	ICAB	
O=P(O)(O)OC[C@@H]1O[C@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)[C@@H]1O	5412155	DWVANBHPEPSMOV-SYEQVDHESA-N	437.349	0.167	0	40	ICAB	biogenic
COc1ccc(OC)c(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)c1	8754913	ISZSWEDWNBHISG-UHFFFAOYSA-N	445.519	0.775	0	40	ICAB	
CCOC(=O)CNC(=O)CSc1nc(N)c(NC(=O)c2ccc(OCC)cc2)c(=O)[nH]1	9518174	PDNUONLJDHUGEP-UHFFFAOYSA-N	449.489	0.775	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)O[C@H](C)C(N)=O)CC2)c1	11677434	RDQPBYRCEYDNJR-OAHLLOKOSA-N	425.507	0.334	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1	15842491	SXDQOTJDNCEJBZ-UHFFFAOYSA-N	437.499	0.373	0	40	ICAB	
Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)NCc2ccccc2Cl)c1=O	23141121	IHUPQXHKRLIINJ-UHFFFAOYSA-N	441.941	0.691	0	40	ICAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4sccc4C3)CC2)o1	40153501	LWFPRSCDNJSQSF-UHFFFAOYSA-N	438.531	0.331	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2nc(C3CCN(Cc4ccccn4)CC3)[nH]c(=O)c2C1	72399031	BPVUXLRUGJGTII-UHFFFAOYSA-N	432.550	0.709	0	40	ICAB	
C[C@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)C(=O)N[C@H](C)Cn1cncn1	552828298	IXQVNVHEOBLCLI-HZPDHXFCSA-N	427.509	0.917	0	40	ICAB	
CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)[C@@H]3CCCN3S(=O)(=O)CC)cc2NC1=O	585280930	CYVTYWPFWONCBS-KBPBESRZSA-N	445.519	0.415	0	40	ICAB	
CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C	928649	XZTSWNYVPUVQJX-UHFFFAOYSA-N	431.474	0.878	0	40	ICAB	
CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12	2482374	VWXJAAXLICPLKR-NRFANRHFSA-N	430.413	0.655	0	40	ICAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nnnn1C1CCCC1	21739011	ZAOYRVPWFHDXQK-LBPRGKRZSA-N	430.556	0.032	0	40	ICAB	
COC(=O)CNC(=O)c1ccc(NC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)cc1	23073392	XPGLFXAXCQWUDT-QGZVFWFLSA-N	441.419	0.787	0	40	ICAB	
CC(=O)N[C@@H]1[C@@H](O)O[C@](Br)(CO)[C@@](O)(Cl)[C@@]1(O)c1c[nH]c2ccccc12	78514303	IUBBGXGHIPHYJM-JKJDWNRSSA-N	449.685	0.220	0	40	ICAB	
O=C(CCN1C[C@H](O)[C@H](N2CCCC2)C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	106922359	DAJLFANXTYIXFR-UXHICEINSA-N	436.578	0.941	0	40	ICAB	
CCCCn1c(=O)n(Cc2cc(=O)n3ccsc3n2)c(=O)c2c1ncn2CCOC	9442032	QQUXLCSQSHQCEM-UHFFFAOYSA-N	430.490	0.924	0	40	ICAB	
Cc1cccc(NC(=O)CNC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1C	9884706	VVNBXEFSDQECML-UHFFFAOYSA-N	432.868	0.459	0	40	ICAB	
Cc1noc(-c2cnc(N(C)C)nc2CN(C)S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1C	19558622	PTSUZTRRGYLUAN-CYBMUJFWSA-N	443.551	0.763	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)NCCn2ncc3c(N4CCCCC4)ncnc32)CC1	35590540	AEMWASWDUCGVLR-UHFFFAOYSA-N	435.554	0.604	0	40	ICAB	
C[C@@H]1Cc2cc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)ccc2N1S(C)(=O)=O	58158229	IBXOIYAIOMJMFI-CYBMUJFWSA-N	429.564	0.799	0	40	ICAB	
COCCNc1nc(N[C@@H](C)CN2CCOCC2)nc(N[C@@H](C)CN2CCOCC2)n1	84638277	SZCLSIMHLCKISO-IRXDYDNUSA-N	438.577	0.195	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)c1	224325895	NWQNLWBIBWCASH-UHFFFAOYSA-N	449.533	0.841	0	40	ICAB	
O=C(N[C@H]1CCCN(C(=O)N2CCCC2)C1)c1ccc2c(c1)S(=O)(=O)N=C1N=CNN12	553322112	XAWDNKCCWILTTE-AWEZNQCLSA-N	445.505	0.508	0	40	ICAB	
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1)N1CCOCC1	6498424	VZYUVKYEUNUVJI-UHFFFAOYSA-N	426.520	0.535	0	40	ICAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C2=NNC(=O)CC2)c(=O)[nH]c1=O	9349150	QDUDNXAGVBVMNJ-UHFFFAOYSA-N	442.476	0.727	0	40	ICAB	
COc1ccccc1N1CCN(C(=O)CCC(=O)N2CCN(S(C)(=O)=O)CC2)CC1	20721756	HCWQIEGPXZRSCC-UHFFFAOYSA-N	438.550	0.228	0	40	ICAB	
O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccs2)CC1	23717536	GHQUPFIZKLWCOD-UHFFFAOYSA-N	426.520	0.745	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)cc1C	58313022	BBOHCUFXBOSMJK-MSOLQXFVSA-N	443.591	0.349	0	40	ICAB	
O=C1N[C@H]2OCCC[C@H]2[C@H](C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)N1	257306443	SUHGTRBKGSPSCZ-JQFCIGGWSA-N	436.490	0.956	0	40	ICAB	
CCCn1c2c(c(=O)n(CC(=O)NC(C)(C)C)c1=O)C(=O)[C@@H](C)N2CC(=O)NC(C)(C)C	8900829	JCVPWEIIMHTTBD-CYBMUJFWSA-N	449.552	0.641	0	40	ICAB	
Cc1ccc(-c2[nH]c3c(c2-c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c(=O)n3C)s1	13682326	OEDKNAYOZLBJSW-UHFFFAOYSA-N	428.474	0.249	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3C=CS(=O)(=O)C3)CC2)cc1	13693366	XRNNRFVYTHNFFN-MRXNPFEDSA-N	441.531	0.473	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	20489989	SVDIOOVAHOSLQU-OAHLLOKOSA-N	444.579	0.344	0	40	ICAB	
CC[C@H](C)[C@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	95983341	MWOCYLXURLKJAD-WMZOPIPTSA-N	425.551	0.823	0	40	ICAB	
Nc1nc(N)c2c(n1)O[C@@]1(CCCN(C(=O)CCNC(=O)c3cncc(O)c3)CC1)C2	257312486	UODSCDQSYJDPAE-HXUWFJFHSA-N	427.465	0.248	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H](C)c2nnc3c(=O)[nH]ccn23)s1	1595935083	VWPPZFRPBLSSNT-VXGBXAGGSA-N	436.519	0.818	0	40	ICAB	
CCc1nnc2ccc(N3C[C@@H]4CN(S(=O)(=O)c5cn(CC)c(C)n5)C[C@H]4C3)nn12	1888926469	SJSIFDDWXZVRCR-HUUCEWRRSA-N	430.538	0.968	0	40	ICAB	
CCc1ccc(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	824788	ZDVVIWNEIQGDEQ-OAHLLOKOSA-N	429.477	0.262	0	40	ICAB	
C[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	9138192	CLROOWZSQRSTIC-QMMMGPOBSA-N	447.542	0.827	0	40	ICAB	
O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)N1CCN(c2ncccn2)CC1	9876010	ZIXIRPXBKLMIIH-UHFFFAOYSA-N	426.477	0.807	0	40	ICAB	
COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c1	16126868	XERKTROWIMOOPN-OAHLLOKOSA-N	434.426	0.701	0	40	ICAB	
O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	22901383	MXVAGCGDKVHPJY-HNNXBMFYSA-N	436.490	0.166	0	40	ICAB	
COC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	408592716	NONLSRIUCNKTHO-XCVCLJGOSA-N	443.206	0.987	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c12	5742780	KMOUJOKENFFTPU-KTIPNOMGSA-N	432.381	0.050	0	40	ICAB	biogenic,in-man
Cn1c(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)cc(=O)n(C)c1=O	9186355	ZBEFAGFHYOFIBI-IBGZPJMESA-N	438.459	0.881	0	40	ICAB	
C[C@@]1(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CCS(=O)(=O)C1	9389559	WXSIOHGPXNCEIA-HXUWFJFHSA-N	437.518	0.759	0	40	ICAB	
CCc1ccc(NC(=O)COC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	9491617	SXCWLWGNEAHUFK-UHFFFAOYSA-N	427.461	0.958	0	40	ICAB	
CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	16025100	AKGKVHNQYDQQTE-UBXMYJPPSA-N	449.305	0.843	0	40	ICAB	
COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O	23078761	IBZPTHHXYWSPRV-YEJXKQKISA-N	431.445	0.996	0	40	ICAB	
CCN1CC[C@@]2(CCC1=O)C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1O2	72327865	VGNDQAXOEYCFCQ-ZHRRBRCNSA-N	426.473	0.948	0	40	ICAB	
COC(=O)c1sccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cn(C)cn2)CC1	238868084	MFUBMMCAPDZWRT-UHFFFAOYSA-N	448.548	0.354	0	40	ICAB	
CC(C)c1ncc2c(n1)[C@]1(CCCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)C1)OCC2	248196108	PSENEPOOWZRXLU-MAUKXSAKSA-N	429.564	0.981	0	40	ICAB	
Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccccc3F)nc2n(C)c1=O	9517587	QJAPCPZLKDZRQQ-UHFFFAOYSA-N	445.476	0.784	0	40	ICAB	
C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC(C(=O)N(C)C)CC1	10054049	AGAJZSNJTJCKMG-QGZVFWFLSA-N	436.578	0.708	0	40	ICAB	
C[C@H](C(=O)N1CCC(C(N)=O)CC1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2	12085949	ZEJFCODPQKBVPX-JLCFBVMHSA-N	428.489	0.630	0	40	ICAB	
CS(=O)(=O)Nc1nc(CC(=O)N2CCC[C@@H](c3cc(=O)nc4n3CCC4)C2)cs1	19573211	CFOUVHCOQOKDTH-GFCCVEGCSA-N	437.547	0.966	0	40	ICAB	
O=S(=O)(N1CCOCC1)N1CCN(C[C@H](O)COc2ccc3c(c2)CCC3)CC1	19933003	HIPYFJDUWQAQSM-IBGZPJMESA-N	425.551	0.110	0	40	ICAB	
CCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@H]2CN2CCOCC2)cc1	20130299	YRWJKMGBTLATSS-OFNKIYASSA-N	431.533	0.950	0	40	ICAB	
CCCCCN(C(=O)[C@@H]1CCCN1S(C)(=O)=O)c1c(N)n(CCCC)c(=O)[nH]c1=O	21668317	IQPGOLCTBQCUDL-AWEZNQCLSA-N	443.570	0.866	0	40	ICAB	
O=C(CN1CCC[C@H](C2OCCO2)C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	69927530	XHUHRLITPVXULZ-INIZCTEOSA-N	439.534	0.731	0	40	ICAB	
CCN(CC)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(CN(CC)CC)C(=O)[C@@H]3[C@H]12	100819607	MWYILWLIWSFDQH-ULYUHDRCSA-N	442.560	0.849	0	40	ICAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1	222612591	DCMIXSUQYOSTIJ-MRXNPFEDSA-N	429.564	0.581	0	40	ICAB	
C[C@H](O)CN1CCN(C(=O)c2cccc(C(=O)N3CCN(C[C@H](C)O)[C@H](C)C3)c2)C[C@H]1C	537150829	UVVHIETYSBOHOC-ZRNYENFQSA-N	446.592	0.741	0	40	ICAB	
O=C(CN1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1)N1CCOCC1	643554073	AHBGZSUTWZBRJQ-QHCPKHFHSA-N	431.533	0.838	0	40	ICAB	
O=C1N[C@@]2(CCSC2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	9491967	HJEATRSZARWLKK-DNVCBOLYSA-N	437.543	0.630	0	40	ICAB	
CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	12756987	SZRJLLXFWNRLBO-XJKSGUPXSA-N	449.485	0.925	0	40	ICAB	
CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(=O)OC)CC2)cc1	13375859	QEBCMGUTPMTAJZ-ROUUACIJSA-N	445.559	0.910	0	40	ICAB	
CC(C)CN(C(=O)COC(=O)c1ccc(OCC(N)=O)cc1)[C@H]1CCS(=O)(=O)C1	13985756	LPEXLCFICXXZTO-HNNXBMFYSA-N	426.491	0.379	0	40	ICAB	
CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20519601	OMSMJYPZMSWJQO-UHFFFAOYSA-N	428.493	0.785	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12	59731487	ZFPMFULXUJZHFG-QNDFHXLGSA-N	432.381	0.050	0	40	ICAB	
Cc1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)NC(N)=O)cc3)cc12	217446141	UTKKVPQLDVRKJD-UHFFFAOYSA-N	436.471	0.994	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2sc(N(C)S(C)(=O)=O)nc2C)cc1	225879358	NGAMLWUUYORGAK-UHFFFAOYSA-N	446.576	0.864	0	40	ICAB	
CCCCOC(=O)N[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8738369	NPFOITLUHMWFMJ-YYWYGQEZSA-N	447.437	0.596	0	40	ICAB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2c(=O)[nH]n(-c3ccccc3)c2=O)c1	9492042	VGDFYFLGYAHNTM-UHFFFAOYSA-N	445.501	0.997	0	40	ICAB	
CCCCn1c(CN2C(=O)C(=O)N(C)C2=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	9969022	SOUWFQXDLDZFAY-UHFFFAOYSA-N	438.444	0.655	0	40	ICAB	
O=C(Nc1ccccc1)C1CCN(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1	12773246	PBKKWNFLTXTWMG-FQEVSTJZSA-N	448.589	0.668	0	40	ICAB	
CCOC(=O)c1sc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)nc1C	12777981	HDHKUNOTNPFALG-SNVBAGLBSA-N	428.492	0.732	0	40	ICAB	
CC(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12802396	QLPKUCODOIJCAH-CHWSQXEVSA-N	427.479	0.102	0	40	ICAB	
Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1	20032827	PEOSVQRIKHLRRT-UHFFFAOYSA-N	441.531	0.588	0	40	ICAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(C[C@H]3CCCO3)CC2)c1	32731494	BHJRVFSYDGGDEA-MRXNPFEDSA-N	438.550	0.107	0	40	ICAB	
CCn1c(C2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)nn(CCOC)c1=O	77147063	FGRNXMYGXMIXRR-UHFFFAOYSA-N	426.481	0.707	0	40	ICAB	
CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	95475932	UASBDYUUBNJGDK-IAGOWNOFSA-N	441.623	0.958	0	40	ICAB	
Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N1CCN(S(=O)(=O)c2nnc[nH]2)CC1	96011836	DHNGCWNAGTXJJQ-QGZVFWFLSA-N	448.549	0.791	0	40	ICAB	
COc1ccc(CCNC(=O)[C@H]2CN(C(=O)Cn3nc(C)ccc3=O)CCN2C)cc1C	257298744	RNCUVAQQDSUNFH-LJQANCHMSA-N	441.532	0.370	0	40	ICAB	
COc1ccc(OC[C@H](O)Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1	636571	PORNAGAEUFLJES-SECBINFHSA-N	425.239	0.634	0	40	ICAB	
COc1ccc(NC(=O)CN(C)C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	9127300	BXROKDIIKCAYQV-AWEZNQCLSA-N	436.490	0.258	0	40	ICAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)N1CCCC1	12515045	MFUKSUCLJRGANI-OAHLLOKOSA-N	439.534	0.941	0	40	ICAB	
C[C@@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12	15957337	MWRPTJIDKCQYQG-HOTVIMPFSA-N	435.436	0.717	0	40	ICAB	biogenic
CC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)CN[C@@H]3CCS(=O)(=O)C3)C2)C1	19019707	XMMPYLMXSGVVPB-WIYYLYMNSA-N	435.546	0.565	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCOCC3)C2)cc1C	26455967	MMJRNGQHIBSURQ-KRWDZBQOSA-N	425.551	0.853	0	40	ICAB	
COCCn1c(N)c(C(=O)CN(C)Cc2cccc(OCCN(C)C)c2)c(=O)[nH]c1=O	72314355	DYORPGUIXJBUBL-UHFFFAOYSA-N	433.509	0.020	0	40	ICAB	
NC(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)/c(=N/C(=O)c3ccncc3)s2)cc1	8770598	IRUIIZDUQSZWBG-NMWGTECJSA-N	438.469	0.641	0	40	ICAB	
Cc1c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1CCOCCO	10233641	KPTGJGOUXHJYDF-UHFFFAOYSA-N	429.452	0.963	0	40	ICAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	20610758	WSYFWXFVZOQPKV-UNKHORCTSA-N	448.479	0.800	0	40	ICAB	biogenic
CCOC(=O)CN(CC(=O)NN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)CC1CC1	58133463	UQNLPZMAJLRFEE-OAQYLSRUSA-N	432.477	0.769	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1	62022891	MZIQDHZLTHZOLS-INIZCTEOSA-N	441.517	0.843	0	40	ICAB	
CCCN1CCN(C(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1	72326430	VDZHJEUVAALOOD-ZHRRBRCNSA-N	428.537	0.888	0	40	ICAB	
CCCOC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	254305552	HYYUGIUQUYOATK-BPKGMFCQSA-N	449.478	0.371	0	40	ICAB	
CN(CC(=O)N1CC[C@@](C)(O)[C@H](n2ccc(O)nc2=O)C1)Cc1nc2ccccc2[nH]1	257281168	ONXUGEKRAFBHPW-IIBYNOLFSA-N	426.477	0.482	0	40	ICAB	
COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5c(C)n[nH]c5C)C[C@H]4C3)ncnc21	1888935248	TWLDFJDAMVCNAJ-GASCZTMLSA-N	446.537	0.570	0	40	ICAB	
Cc1noc(C)c1CN1C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C(=O)[C@@H]1CNC(=O)C1CC1	2332242272	XZVYJHXIJIFDAY-LNLFQRSKSA-N	446.552	0.679	0	40	ICAB	
CN(C)[C@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccco1	11997567	KKBZCPWZHJUUJR-OAHLLOKOSA-N	427.504	0.927	0	40	ICAB	
CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CCS(=O)(=O)C1	12527005	WCXVNSGFWHEADA-ZDUSSCGKSA-N	431.536	0.513	0	40	ICAB	
CCOc1ccc(NC(=O)C2CCN(S(N)(=O)=O)CC2)cc1S(=O)(=O)N(C)C	24651965	BVEFPESZSYLTPT-UHFFFAOYSA-N	434.540	0.190	0	40	ICAB	
C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(Cc2nnc3n2CCCCC3)CC1	65625512	XVAATRCNAGCEQB-SJORKVTESA-N	438.598	0.156	0	40	ICAB	
Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(-n4nnn(CC(N)=O)c4=O)cc3)CC2=O)cc1C	77100182	RSELRGTZCOVBLX-HNNXBMFYSA-N	449.471	0.523	0	40	ICAB	
CCn1cc(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCOc3cccc2c3)cn1	2037972635	MWPWOAAVBGWGIH-GXRSIYKFSA-N	435.521	0.542	0	40	ICAB	
NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1	10022110	QLKZPTBPLJIDSH-UHFFFAOYSA-N	433.364	0.696	0	40	ICAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O	13163797	QBSJWQIDUOMXGV-FQEVSTJZSA-N	435.400	0.797	0	40	ICAB	
COCCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13509412	YYSUMKJLZHPCDC-UHFFFAOYSA-N	425.445	0.951	0	40	ICAB	
COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1	35877388	KZQQSFRPXVKLRU-UHFFFAOYSA-N	446.895	0.420	0	40	ICAB	
O=C(Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]2[C@@H]1O)c1ccccc1	44559643	NXYCBMGKNCJXIC-PYERRIOISA-N	433.317	0.853	0	40	ICAB	
CCc1nn(CC(=O)NCCn2nnn(-c3cccs3)c2=O)c(=O)c2ccccc12	72341057	CJLMIDJSPBRQEY-UHFFFAOYSA-N	425.474	0.579	0	40	ICAB	
CCn1c(=O)[nH]c2cc(C(=O)N3CCc4ccc(S(=O)(=O)NC)cc43)ccc2c1=O	78875342	DBVSDDFKVDVWJK-UHFFFAOYSA-N	428.470	0.821	0	40	ICAB	
CCCCN(C(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O	101620136	WDRTZQYOQPZFIO-OKILXGFUSA-N	431.493	0.613	0	40	ICAB	
O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	102408018	PGKFATKLIUZETQ-QZTJIDSGSA-N	449.504	1.000	0	40	ICAB	
O=C(CN1CC[C@@]2(CCCO2)[C@@H](O)C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	257320815	VYTSPTUKXBMABJ-ICSRJNTNSA-N	439.534	0.262	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1C	575420215	AQUGBILRCJLVNQ-CABCVRRESA-N	436.577	0.173	0	40	ICAB	
COc1ccc(CNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)CC[C@H]2O)cc1OC	585290727	VUCYRJDIHUMUAF-RTWAWAEBSA-N	436.530	0.980	0	40	ICAB	
COCCN(CCOC)C(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12	9518888	COARHIYUHTTXAL-UHFFFAOYSA-N	431.489	0.804	0	40	ICAB	
COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)c(OC)c1	10271964	FJGNXSODOQDAHB-LLVKDONJSA-N	429.433	0.786	0	40	ICAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)NCc2cccnc2N2CCOCC2)cc1	12981411	YZERWFNJJIMWRE-UHFFFAOYSA-N	433.534	0.967	0	40	ICAB	
CC(C)CN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)[C@H]1CCS(=O)(=O)C1	13039442	ZCTIYTNYVJQODT-YCRPNKLZSA-N	449.529	0.888	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1	13097874	UNGHKWWTZAAZDR-GOSISDBHSA-N	437.518	0.171	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccncc4)C[C@]34C=C[C@H]2O4)CC1	15905505	KSBITQWQWJKHLN-WYADAEROSA-N	426.473	0.664	0	40	ICAB	
CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)C1=O	18976915	SXTZTDPSPLTOPO-NRFANRHFSA-N	448.451	0.973	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCCc2ccccc2)C1	31807773	GEJOYLMGVYIEFI-MRXNPFEDSA-N	434.518	0.521	0	40	ICAB	
CN1C[C@@H](C(=O)N2C[C@@H](C(=O)NC(C)(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)CC1=O	72334491	ATBGNSFCDTUKPB-WSZRMNBISA-N	426.517	0.563	0	40	ICAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1)N1CCOCC1	1330369	KPPSHPTWCSBTQL-UHFFFAOYSA-N	432.520	0.235	0	40	ICAB	
CCO[C@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5339363	GLYDYLAILWSXNS-LHIBYTEYSA-N	448.421	0.038	0	40	ICAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCCO2	8982749	FUAOJXXMZCIVSN-CYBMUJFWSA-N	432.520	0.162	0	40	ICAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N1	9153997	RUQFGANKHSJAMO-SNVBAGLBSA-N	435.289	0.424	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NC(C)C)c2)CC1	21489334	IUMNCJMPMMVUQX-UHFFFAOYSA-N	446.595	0.718	0	40	ICAB	
CCOC(=O)C1=C(CN2C(=O)C(=O)N(C34CC5CC(CC(C5)C3)C4)C2=O)NC(=O)NC1	40068595	RCGYEUKBZSGUMV-UHFFFAOYSA-N	430.461	0.876	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(S)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	44608226	BZOOEMDKUJHUEP-SDBHATRESA-N	425.423	0.021	0	40	ICAB	in-vitro
CC(=O)Nc1ccc(C(=O)NCCNC(=O)[C@@H]2CCCN(c3ccc(=O)n(C)n3)C2)cc1	77100967	IHEITZSVEPJUFF-QGZVFWFLSA-N	440.504	0.501	0	40	ICAB	
COCCN1CCN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326613	BQEWSQQTDBMQTG-GAJHUEQPSA-N	444.532	0.697	0	40	ICAB	
O=C1N[C@@H](CC(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)C(=O)Nc2ccccc21	524733087	SCBQAEHKHNSOHL-KRWDZBQOSA-N	449.533	0.002	0	40	ICAB	
CCOc1cc(N2CCN(C)CC2)ccc1NC(=O)NCCOCCS(N)(=O)=O	558379662	JNZFQBVTKKFWGK-UHFFFAOYSA-N	429.543	0.264	0	40	ICAB	
O=C(c1ccc(Cl)cc1)N1CC[C@@H](O)[C@](O)(CN2CCN(c3ncccn3)CC2)C1	585286835	VQRPBKGSEUDDCM-NQIIRXRSSA-N	431.924	0.890	0	40	ICAB	
Cc1nccc(C2(C)CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)n1	585291877	USIQTJVWRCWBAG-IRLDBZIGSA-N	446.573	0.935	0	40	ICAB	
COc1cccc(CC(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1	2037977870	SAWMNKQBQAHXTI-YAJHFMINSA-N	445.472	0.776	0	40	ICAB	
CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	9415273	YMWYLTLWDRFEGO-UHFFFAOYSA-N	428.276	0.726	0	40	ICAB	
Cc1ccc(OC[C@H](O)Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10274136	UUKBTPMVNCPRHB-OAHLLOKOSA-N	431.493	0.285	0	40	ICAB	
COCCN(C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)[C@H]1CCS(=O)(=O)C1	14228696	VZKBEJQLZIGHMD-MGPUTAFESA-N	435.502	0.042	0	40	ICAB	
CCCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	16022177	VXLVXFJCMVYMAA-WGDDSDEBSA-N	449.305	0.845	0	40	ICAB	
COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1	19797487	PGEMGKIHDPETAI-QGZVFWFLSA-N	448.545	0.980	0	40	ICAB	
O=C(Cn1cccc(S(=O)(=O)N2CCOCC2)c1=O)NCc1ccc(Cl)cc1	49409373	DPUKRAYVYOJIOH-UHFFFAOYSA-N	425.894	0.839	0	40	ICAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O	169620659	GTGQRWQUWXPFBW-VCAMNPENSA-N	429.381	0.739	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2cccnc2)CCCCOC[C@H](O)[C@@H]1O	643584426	AHSSXSNJUQOSMK-ONTIZHBOSA-N	437.537	0.239	0	40	ICAB	
COCCCn1c(C(=O)N[C@H]2CCS(=O)(=O)C2)cc2c(=O)n3cccc(C)c3nc21	9003990	DXJUGLZWJAYVDP-AWEZNQCLSA-N	432.502	0.911	0	40	ICAB	
CCCN(Cc1nnc(-c2ccco2)o1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9987998	JZOYOYBAMOMURT-UHFFFAOYSA-N	427.421	0.516	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	16691869	KRUGCQZOIKMSDD-UHFFFAOYSA-N	427.504	0.992	0	40	ICAB	
CCCC1=CC(=O)N[C@@](NCCN[C@]2(SC)NC(=O)C=C(CCC)N2)(SC)N1	19793954	YFRWPZHUPAKZGS-HDICACEKSA-N	428.628	0.921	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	22228280	UNXCDVBARRAHRQ-UHFFFAOYSA-N	447.513	0.649	0	40	ICAB	
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	43465486	OZBAVEKZGSOMOJ-YYDGMXKLSA-N	446.408	0.353	0	40	ICAB	biogenic
CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)[C@@H](CNC(=O)OC(C)(C)C)C1	79092394	FPZSAXLYOUSQHQ-HNNXBMFYSA-N	438.550	0.802	0	40	ICAB	
CC(C)CN(CC(=O)CN(CC(C)C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575421193	HGPKBKYOSPNQKD-ROUUACIJSA-N	436.640	0.846	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	575425906	ISCZPLBPTMMQTB-LSDHHAIUSA-N	436.577	0.173	0	40	ICAB	
Cn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccncc1	8935994	WFYAMKCDYVNRSL-UHFFFAOYSA-N	432.531	0.976	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(c3nccs3)CC2)c1	11187581	WTZIOLZQZBZMDP-UHFFFAOYSA-N	439.563	0.684	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NC)c1)[C@H]1CCS(=O)(=O)C1	14241523	FHCJVPAIDINIBJ-JSGCOSHPSA-N	432.520	0.176	0	40	ICAB	
COc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccc(N3C(=O)CCC3=O)cc1)CC2	16850511	ZQICQJOMQALGNR-UHFFFAOYSA-N	438.440	0.396	0	40	ICAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c1	22927239	IRUNWPIKWOUGDL-UHFFFAOYSA-N	442.969	0.922	0	40	ICAB	
COc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(N4CCOCC4)nn3)n2)cc1	77099911	BVCCVVLOBPMRJM-UHFFFAOYSA-N	436.472	0.976	0	40	ICAB	
Cc1nc(S(=O)(=O)N2CCN3C(=O)OC4(CCN(C(=O)C5CC5)CC4)[C@H]3C2)cn1C	1549160859	HXXFHYOBEBIJIM-OAHLLOKOSA-N	437.522	0.325	0	40	ICAB	
CCN(C(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C)[C@@H]1CCS(=O)(=O)C1	9545479	XUMYFSYVLIQOGG-FEEIMYBTSA-N	433.490	0.558	0	40	ICAB	
COc1ccccc1C(=O)NCCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	13135069	BKACTQCVMSRSEX-UHFFFAOYSA-N	435.458	0.644	0	40	ICAB	
O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1)Nc1nccs1	13148205	YTUJTEUKLIHBRX-YPMHNXCESA-N	429.451	0.588	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H]3CCS(=O)(=O)C3)CC2)cc1	32803240	KPWGQPHBUAUIOJ-OAHLLOKOSA-N	445.563	0.536	0	40	ICAB	
COc1cccc(C(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c1OC	32818398	OUEXSAPAPHALJL-HUUCEWRRSA-N	427.523	0.816	0	40	ICAB	
CCN1CC[C@]2(CCC1=O)C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1O2	72327864	VGNDQAXOEYCFCQ-KSFYIVLOSA-N	426.473	0.948	0	40	ICAB	
CC(=O)Nc1cccc(-n2cnnc2S(=O)(=O)[C@@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)c1	550010446	XWEGJNRGVSGPBR-JSGCOSHPSA-N	448.505	0.112	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)cc1	4349821	LFEUICHQZGNOHD-YCDQRNBNSA-N	446.408	0.353	0	40	ICAB	
O=C1NC2(CCCCC2)C(=O)N1CC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	8428549	OYVQHVDDPYAWSU-LSDHHAIUSA-N	427.523	0.436	0	40	ICAB	
Cn1cc(S(=O)(=O)N2Cc3cn(C)nc3[C@@H](C(=O)NCc3ccccc3F)C2)cn1	19701505	YWVFLAJPDNCDPN-INIZCTEOSA-N	432.481	0.897	0	40	ICAB	
CCCS(=O)(=O)N1CCC(C(=O)N2CCC[C@H](n3cc(C(=O)OC)nn3)C2)CC1	95941050	SUZIASDSFRWECL-HNNXBMFYSA-N	427.527	0.680	0	40	ICAB	
Cc1cnc2n(c1=O)[C@H](CC(=O)N1CCN(c3ccc(-n4cncn4)nn3)CC1)CS2	96124295	PNEXYJMTSJIAKQ-CQSZACIVSA-N	439.505	0.308	0	40	ICAB	
CN(C)CC(=O)N1CCN(c2ccc3ccc(C(=O)N4CCCN(C)CC4)cn23)CC1	96267387	VMOAAUGLERTRNZ-UHFFFAOYSA-N	426.565	0.927	0	40	ICAB	
COc1cccc(N2C(=O)[C@H]3NN=C(C(=O)CN4C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1	100492830	VTMLAOFAUGAJEH-AEFFLSMTSA-N	432.392	0.378	0	40	ICAB	
COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)NCCN1CCOCC1)=C2C	219190734	LFOHPAPXHIUIAZ-UHFFFAOYSA-N	425.507	0.663	0	40	ICAB	
Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)NCC(=O)O)c12)OC(C)(C)CC3	8791136	SFONPGIQAFPRKU-UHFFFAOYSA-N	432.429	0.901	0	40	ICAB	biogenic
CC(C)(CO)NC(=O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	9420813	BTSIRDGQJSIDDJ-CYBMUJFWSA-N	431.942	0.744	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)Cn3cc(Cl)cn3)[C@H]2SC1	10127192	VPIBZGSOORZASO-FUEZOXIYSA-N	442.881	0.474	0	40	ICAB	
Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N[C@H]4CCS(=O)(=O)C4)CC3)CC2=O)cc1	12408580	GMNZKLNUNOVDRP-MSOLQXFVSA-N	447.557	0.890	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c12	13424728	MYXNWGACZJSMBT-MNTPABRBSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3C=CS(=O)(=O)C3)CC2)cc1	13693365	XRNNRFVYTHNFFN-INIZCTEOSA-N	441.531	0.473	0	40	ICAB	
CC(C)NC(=O)[C@H]1CN(C(=O)[C@H]2CCC(=O)N2)C[C@@H]1c1ccnc(N2CCCCC2)n1	19450097	VRUSAPXIMAOBLM-XYJFISCASA-N	428.537	0.812	0	40	ICAB	
COc1ccc2c(c1)O[C@@]1(CCC(=O)N(CC(=O)N[C@H]3CCCOC3)CC1)CNC2=O	19562770	PXLKRFJFOGESCR-OYHNWAKOSA-N	431.489	0.864	0	40	ICAB	
CC[C@]1(c2ccc(NC(=O)C(=O)NCCCN3CCN(C)CC3)cc2)CCC(=O)NC1=O	20678077	LZQNDXURPARGDY-HSZRJFAPSA-N	443.548	0.463	0	40	ICAB	
Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCN(CCO)CC2)cc1	21783162	GJDMMOUHEIZTQC-UHFFFAOYSA-N	445.588	0.802	0	40	ICAB	
COC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(Cl)c1	60357410	VYKNNPDDTIWZGL-LLVKDONJSA-N	438.911	0.050	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)cc1F	96099658	RMKCKRTZHAYRDU-UHFFFAOYSA-N	432.499	0.980	0	40	ICAB	
O=C(NCc1ccc(F)cc1)c1nnc2n1CCN1CCN(C(=O)c3csnn3)C[C@@H]21	585109952	TUBUGPLKRZOSOJ-HNNXBMFYSA-N	442.480	0.711	0	40	ICAB	
CN(C)C(=O)CN1[C@@H]2CN(C(=O)Nc3cccc(Cl)c3)C[C@@H]2OCCS1(=O)=O	1534645831	JDGGFYXHLNURKB-CABCVRRESA-N	430.914	0.675	0	40	ICAB	
COc1ccc(OC[C@@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	725726	KTNUYWKLBMVQEK-AWEZNQCLSA-N	429.477	0.862	0	40	ICAB	
Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2ccccc2Cl)n(C)c1=O	2359914	GPXDPLLLCRTYGX-UHFFFAOYSA-N	444.923	0.833	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	9058936	IHORFNLQKOWMTR-NZOMFVMQSA-N	446.891	0.505	0	40	ICAB	
CCN(C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1)[C@H]1CCS(=O)(=O)C1	9634339	YRXCPJKYOHDQGP-INIZCTEOSA-N	440.518	0.582	0	40	ICAB	
CCOC(=O)Cc1csc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)n1	21488081	NUPPHRCVCSSZBS-NSHDSACASA-N	428.492	0.353	0	40	ICAB	
CCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21	22309851	DCJOVDLVXIJPHO-LLVKDONJSA-N	446.576	0.441	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1	35597120	GEUPYWKJEZEAEO-UHFFFAOYSA-N	445.457	0.677	0	40	ICAB	
COc1cc(NC(=O)Cn2cnc3c(ncn3[C@@H]3CCS(=O)(=O)C3)c2=O)cc(OC)c1	41104923	TXMPXHHSATZMDU-CYBMUJFWSA-N	447.473	0.609	0	40	ICAB	
CC(=O)N1Cc2cc(C)ccc2OC2(CCN(C(=O)CN[C@@H]3CCS(=O)(=O)C3)CC2)C1	72394373	YULMKHNGIBDNMN-LJQANCHMSA-N	449.573	0.874	0	40	ICAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCCC(=O)O)[C@H]1CCS(=O)(=O)C1	575426543	VLBUSZXEVUAIBM-AWEZNQCLSA-N	448.519	0.696	0	40	ICAB	
CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1)C(N)=O	3840057	VJPKDGAACNDHLR-QBPKDAKJSA-N	441.887	0.646	0	40	ICAB	biogenic,in-vitro
O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N1CCN(c2ncccn2)CC1	9949779	VMTNKOWNDUGYLN-HXUWFJFHSA-N	426.502	0.970	0	40	ICAB	
C[C@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12782661	DAKNIVAPWZPPTC-GFCCVEGCSA-N	434.440	0.952	0	40	ICAB	
COc1ccc(N2C[C@H](C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1	31806971	VVNZLGLNVKBIQG-QGZVFWFLSA-N	437.500	0.908	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)CN2CCc3ccccc3C2)c(=O)[nH]c1=O	34861679	JIXFULRGWRRABM-UHFFFAOYSA-N	429.521	0.957	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)C2CCOCC2)CCCCOC[C@H](O)[C@@H]1O	643913440	XQNQEAIPKAYXEF-UFYCRDLUSA-N	430.542	0.027	0	40	ICAB	
CC[C@@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O	4533881	WLDVPWVIEXLOPP-HOSILWTGSA-N	432.587	0.329	0	40	ICAB	
CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O	8789976	KCGABCXZDOFBHR-BZIRYSOJSA-N	447.488	0.931	0	40	ICAB	biogenic
CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1	8882963	DCVIQLDLGGFHSC-UHFFFAOYSA-N	428.445	0.749	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12	15957737	LTWFCHNUFKBWJB-ASLVLFSISA-N	448.435	0.606	0	40	ICAB	biogenic
CS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1	20032078	XZGPULFUDOGUIW-INIZCTEOSA-N	429.564	0.759	0	40	ICAB	
COc1ccc(S[C@H](C)C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1	40154035	KDBFKHWQUOWYEZ-MRXNPFEDSA-N	442.607	0.812	0	40	ICAB	
Cc1oc(C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)cc1S(=O)(=O)N1CCCC1	40154416	VUEIRGJXHXSVDQ-AWEZNQCLSA-N	433.552	0.774	0	40	ICAB	
Cc1nnsc1C(=O)Nc1ccc(-n2nnn(CC(=O)NCc3ccco3)c2=O)cc1	77100285	QMAQYKIJDSTJAE-UHFFFAOYSA-N	440.445	0.751	0	40	ICAB	
Cc1nn2cccnc2c1C(=O)NS(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1	89534545	RHTCYOPLMMPTQN-UHFFFAOYSA-N	427.439	0.667	0	40	ICAB	
CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	225407999	ITPBHIWKDUQDHL-UHFFFAOYSA-N	439.515	0.868	0	40	ICAB	
COc1cc(CN2C[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)C2)ccc1OCCCN(C)C	2037924072	GOAQTQQRZVTMCK-SFTDATJTSA-N	434.581	0.735	0	40	ICAB	
COC1CN(C[C@H]2COC3(CN(C(=O)c4ccccc4OC(F)F)C3)CS2(=O)=O)C1	2332243182	PQIKQSRPEWDKQE-AWEZNQCLSA-N	446.472	0.627	0	40	ICAB	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9955224	RTWMQNLKINRQMD-UHFFFAOYSA-N	442.519	0.493	0	40	ICAB	
Cc1cc(C(=O)NCCn2ncc3c(N4CCN(c5ncccn5)CC4)ncnc32)no1	17014137	YWDQRISGIPFEPN-UHFFFAOYSA-N	434.464	0.669	0	40	ICAB	
Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1C[C@H]1CCCO1	22504450	MKHPEUWMADUFPL-MRXNPFEDSA-N	430.509	0.277	0	40	ICAB	
CN1CCN(C(=O)C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)CC1	23006626	CDOQIZQABHJFLQ-UHFFFAOYSA-N	437.909	0.667	0	40	ICAB	
CCN(CC(=O)NC(C)C)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2	32905393	QHBSAKXPYHHMKQ-UHFFFAOYSA-N	427.523	0.842	0	40	ICAB	
C[C@@H]1C[C@@H](C)CN(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36391504	ONBXWDIMULGZNN-IAGOWNOFSA-N	445.607	0.964	0	40	ICAB	
O=C(Cn1nc2c(N3CCOCC3)nccn2c1=O)N1CCN(c2ccc(F)cc2)CC1	49399988	FYTQELRCGDSTGH-UHFFFAOYSA-N	441.467	0.216	0	40	ICAB	
O=C(CN1CCN2C(=O)C(=O)NC[C@H]2C1)Nc1ccccc1C(=O)Nc1ccc(F)cc1	79023212	UEOBZDHKDLMUED-INIZCTEOSA-N	439.447	0.659	0	40	ICAB	
Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3Cc4ccccc4C3)[C@@H](O)[C@H]2O1	225520599	AMLBVISKHOCEPO-SWBPKETKSA-N	426.517	0.469	0	40	ICAB	biogenic,in-vitro
CC(C)[C@@H](N)C(=O)N(Cc1ccccc1)C[C@H]1C[C@H](n2ccc(O)nc2=O)[C@H](O)[C@H]1O	257212420	CDIAQVPCXBOLGT-PPLKHSGQSA-N	430.505	0.244	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCOCC3)C2)cc1OC	408587561	BNHBUAQQSIEZSS-MRXNPFEDSA-N	441.550	0.553	0	40	ICAB	
O=C(COC(=O)CNS(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1	3330266	DHJWYBRITNIJIJ-UHFFFAOYSA-N	433.486	0.983	0	40	ICAB	
CC(C)CN(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1	8584084	KKJCFTUKPGFFIY-AWEZNQCLSA-N	435.502	0.681	0	40	ICAB	
COc1ccc(Oc2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1	8844377	AEQYPMPSPOCXMS-LOONRQLCSA-N	446.408	0.773	0	40	ICAB	
CCCn1c(N)c(C(=O)CN2CCN(C(=O)c3cccc(Cl)c3)CC2)c(=O)[nH]c1=O	12917806	YWJDTGRPHJTEKG-UHFFFAOYSA-N	433.896	0.823	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccncc5)C(=O)[C@H]24)O3)CC1	15905511	KSBITQWQWJKHLN-QSNWEANLSA-N	426.473	0.664	0	40	ICAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2CCCO)n(C)c1=O	57128994	SLJFASPGNRDLDU-UHFFFAOYSA-N	430.484	0.277	0	40	ICAB	
C[C@H](C(N)=O)N1CCN([C@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)CC1	72308115	GLIIYJPJPQNZJB-VXGBXAGGSA-N	427.427	0.870	0	40	ICAB	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)N3CCN(CC(=O)N4CCCCC4)CC3)[C@H]2N1	96999621	BHCNNCQFOGSFBJ-HLIPFELVSA-N	437.610	0.869	0	40	ICAB	
CN(C)S(=O)(=O)N1CCN(Cc2c(O)occ(CN3CCCCCC3)c2=O)CC1	101374667	XZLBYXSUUPQPBT-UHFFFAOYSA-N	428.555	0.645	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1ccccc1F	2332242095	GBDBUZAAICKCQK-LNLFQRSKSA-N	449.527	0.450	0	40	ICAB	
Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)C4CCCCC4)CN3C(=O)[C@H]21	3839306	CCTLDKQUUBXEJV-DKKFBQAASA-N	441.532	0.404	0	40	ICAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccco2)cc1C	9600491	SKSZRNNKGDHLFI-QGZVFWFLSA-N	437.474	0.376	0	40	ICAB	
COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21	22610464	GRVKOXKLWGMMDZ-LBPRGKRZSA-N	440.460	0.545	0	40	ICAB	
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	33902452	RBZXVQOCMCPTHC-KSPMYQCISA-N	426.324	0.601	0	40	ICAB	in-vitro
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(N)=O	214650729	GGJDKVMKSJHVRE-MHWRWJLKSA-N	449.485	0.845	0	40	ICAB	
CC(=O)N[C@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1	238739539	UZCRVMORNZRNBV-OLOWNEEMSA-N	448.472	0.186	0	40	ICAB	biogenic,in-vitro
Cc1cc(C(F)F)n2nc(C(=O)N3CC[C@@](C)(O)[C@H](n4ccc(O)nc4=O)C3)nc2n1	257210329	BUCUMKPMEXAIDD-ADLMAVQZSA-N	435.391	0.471	0	40	ICAB	
CC(C)CNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2C(=O)N1	643562766	ZZOSUMNWTOQBNT-ROUUACIJSA-N	446.548	0.987	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12	4349745	SGEWCQFRYRRZDC-QIOAEMSDSA-N	432.381	0.092	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	16033269	SKXPXFPKMWAWBT-LRUTXQPQSA-N	432.864	0.115	0	40	ICAB	
Cc1nnc2ccc(N3CCC(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)CC3)nn12	20739561	YBFAUUFQPHXLGG-UHFFFAOYSA-N	443.533	0.655	0	40	ICAB	
CCCCNC(=O)C(=O)NCC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OCC	32830629	GLQJSQFPGNRKBO-UHFFFAOYSA-N	440.522	0.906	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1cc2sc(=O)oc2c(Cl)c1Cl	62725255	AXRUKOYBSKRHCP-LEWABPHXSA-N	440.257	0.484	0	40	ICAB	
O=C(CCN1C(=O)c2ccccc2C1=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1	94993020	HDKGYNLCHXCGIX-INIZCTEOSA-N	448.479	0.958	0	40	ICAB	
O=S(=O)(NC[C@@]1(OCCO)CCOC1)c1ccc(N2CCCCS2(=O)=O)cc1	1565519434	HVBLPCSXUJDSGE-KRWDZBQOSA-N	434.536	0.063	0	40	ICAB	
Cc1ccc(OC[C@@]2(O)CCCN(CC(=O)Nc3cc(=O)n(C)c(=O)n3C)C2)cc1C	2037916051	KBAAGXFKDMUHOI-JOCHJYFZSA-N	430.505	0.545	0	40	ICAB	
COCC(=O)N[C@H](C)C(=O)NC1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1	12929789	RFBGVLICNUGJJT-CYBMUJFWSA-N	440.522	0.065	0	40	ICAB	
CC(=O)N1Cc2cc(C)ccc2OC2(CCN(C(=O)CN[C@@H]3C=CS(=O)(=O)C3)CC2)C1	19219521	WPLVSEZFDHLIDH-LJQANCHMSA-N	447.557	0.997	0	40	ICAB	
C[C@H](NC(=O)c1ccco1)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	32717318	JWVLZDNWUILLIX-HNNXBMFYSA-N	435.506	0.061	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC2CCN(C(=O)C(C)C)CC2)c1	36742325	ZRQNWGWEFDJKKC-UHFFFAOYSA-N	440.566	0.642	0	40	ICAB	
COC(=O)[C@H](CCSC)NC(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1	40288557	NZOWEYJZGDQGIH-AWEZNQCLSA-N	429.520	0.576	0	40	ICAB	
CNS(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)c1	41124563	ZCTPYQWNLWZXKJ-UHFFFAOYSA-N	426.476	0.882	0	40	ICAB	
Cc1cc(C(=O)Nc2ccc(-n3nnn(CC(=O)N4CCOCC4)c3=O)cc2)c(C)o1	77100257	FBVMKGAPIKOZPI-UHFFFAOYSA-N	426.433	0.750	0	40	ICAB	
O=c1c(CN2CCCCC2)coc(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1	101374248	FVUUOFSPSIAJAC-KRWDZBQOSA-N	425.551	0.636	0	40	ICAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(-c2nn[nH]n2)cc1	223809176	FBJVBCDCKOYIQY-AWEZNQCLSA-N	437.507	0.840	0	40	ICAB	
O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCCN(S(=O)(=O)c2c[nH]cn2)CC1	238914136	SKKJJECWZUEWBS-UHFFFAOYSA-N	448.473	0.943	0	40	ICAB	
O=C(CN1CCSC1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9727012	GIJUSTXDYOGFOC-UHFFFAOYSA-N	441.531	0.850	0	40	ICAB	
O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2	12080744	HCXHBFMMJIMMLF-IBGZPJMESA-N	425.441	0.689	0	40	ICAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(F)c2)CC(=O)N3)CC1	12391041	VQVCFZQEKBOIQO-CYBMUJFWSA-N	428.424	0.675	0	40	ICAB	
C[C@@H](OC(=O)Cc1cc(Cl)c2c(c1)OCCO2)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	12962104	XEDDFUQRTSKDPX-SECBINFHSA-N	437.836	0.448	0	40	ICAB	
CSCC(=O)N1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1C(=O)N(C)CC(N)=O	15708777	SDDMHEZHNDVZRX-FZMZJTMJSA-N	443.476	0.363	0	40	ICAB	biogenic,in-vitro
C[C@@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCN(C(=O)N2CCOCC2)CC1	23670329	VOKKGSKEBHTOTJ-HNNXBMFYSA-N	447.492	0.564	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(C(C)=O)CC1	34872889	FFOSOHYNNJJBAU-UHFFFAOYSA-N	438.550	0.972	0	40	ICAB	
COc1ccc(-n2nnnc2SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1	36385525	ZWNPCFKXTSLNIW-UHFFFAOYSA-N	445.549	0.530	0	40	ICAB	
CCCCNC(=O)CN1CCN(c2ncc(S(=O)(=O)c3ccccc3)c(N)n2)CC1	71771878	NWXHOGUMTVUPBG-UHFFFAOYSA-N	432.550	0.930	0	40	ICAB	
Cc1cnc(CNC(=O)c2cn3c(nc2=O)[C@@]2(CCN(C(=O)NC(C)C)C2)CC3)cn1	306137157	QMXZHHNCEITVOV-OAQYLSRUSA-N	425.493	0.737	0	40	ICAB	
CN(C(=O)c1ccccc1C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	6878766	ZLUVBGHELAQKDM-KBPBESRZSA-N	428.532	0.205	0	40	ICAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	9509279	YXNNKHLFAZNKKY-LJLILKBBSA-N	425.463	0.108	0	40	ICAB	
CN(C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccco1	11997565	KKBZCPWZHJUUJR-HNNXBMFYSA-N	427.504	0.927	0	40	ICAB	
COc1cccc(OC)c1C(=O)NCCS(=O)(=O)N1CCN(c2ncccn2)CC1	12445032	FHTYQNCGVZXXMO-UHFFFAOYSA-N	435.506	0.376	0	40	ICAB	
O=C1CN(CC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)CCN1	12782388	AFOULYJMSNZGMO-UHFFFAOYSA-N	427.427	0.220	0	40	ICAB	
COc1ccc(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)cc1S(=O)(=O)N1CCOCC1	22239416	RLYAMZPTSOQLLI-HUUCEWRRSA-N	427.523	0.764	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCCCN1CCOCC1)n2CCOc1ccccc1	23115124	BRLLUCQTIQDSPP-UHFFFAOYSA-N	428.493	0.637	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCOC(=O)Cc2ccc(N3CCCC3=O)cc2)n(C)c1=O	25117097	ZUIOYXZVDBPYJU-UHFFFAOYSA-N	425.445	0.346	0	40	ICAB	
CS(=O)(=O)c1ccc(OC[C@H]2C[C@@H](NC(=O)COc3ccccc3)[C@H](O)[C@@H]2O)cc1	225506858	KBOCVFVCZOVXBY-STCFGPAYSA-N	435.498	0.774	0	40	ICAB	biogenic,in-vitro
COc1ccc(NC(=O)NC[C@H]2O[C@@H]3C[C@@H](CC(=O)N4CCOCC4)O[C@@H]3[C@@H]2O)cc1	225511722	BKRXRMQTCULMCJ-PNDFQMOFSA-N	435.477	0.351	0	40	ICAB	biogenic,in-vitro
O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	1619969	RMIMRCQCZZIEDQ-WWNBULGVSA-N	433.848	0.062	0	40	ICAB	
O=C(COC(=O)c1cccc(-n2cnnn2)c1)NCC(=O)Nc1ccc(F)c(F)c1F	3432430	CVHKDDKNPXIDNL-UHFFFAOYSA-N	434.334	0.991	0	40	ICAB	
CCCCN(C(=O)C(=O)N(CCCC)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	9075904	UUBHGILRKRMIGA-HOTGVXAUSA-N	436.596	0.618	0	40	ICAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)N1CCC(O)(c3ccc(Cl)cc3)CC1)C(=O)N2	13624737	JXGOBUZRCSHVEW-AWEZNQCLSA-N	446.891	0.673	0	40	ICAB	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CCN(C=O)CC3)cc1O2	20737242	LJDQEZQKZCPMNU-UHFFFAOYSA-N	429.473	0.712	0	40	ICAB	
O=C(c1cccc(Nc2ncccn2)c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	25084190	OBJXBYQSDHYHFT-UHFFFAOYSA-N	432.506	0.555	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(C)n[nH]2)cc1	222742559	PRAZFVAJZJFXKD-UHFFFAOYSA-N	429.524	0.325	0	40	ICAB	
COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccccc2)cc1	9600294	SKHKZIIDNZKQCX-IBGZPJMESA-N	447.513	0.517	0	40	ICAB	
CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)/C=C/c3ccccc3)CC1)C2=O	9794577	MYUFCKGMTILWDQ-FRKPEAEDSA-N	447.561	0.578	0	40	ICAB	
C[C@@H]1CCc2c(sc3ncn4c(=O)n(CC(=O)N5CCNC(=O)C5(C)C)nc4c23)C1	12132251	JUNLASWSNVNPBF-LLVKDONJSA-N	428.518	0.968	0	40	ICAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	12907216	KLGOHTKCPQGPBH-MRXNPFEDSA-N	428.532	0.593	0	40	ICAB	
O=P(O[C@H]1C=CS(=O)(=O)C1)(O[C@H]1C=CS(=O)(=O)C1)O[C@@H]1C=CS(=O)(=O)C1	17282225	IAPRBLXVEQAOGK-SDDRHHMPSA-N	446.417	0.076	0	40	ICAB	
COc1ccccc1N1CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	21002172	MHABCZIZXMPEPL-HNNXBMFYSA-N	434.518	0.509	0	40	ICAB	
COC(=O)Cc1cc(=O)[nH]c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)n1	32835967	KLKXOHBNFMGEEE-UHFFFAOYSA-N	427.504	0.907	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)C[C@H](C)O1	36823684	GYOYVSJJIJQHJH-HOTGVXAUSA-N	443.570	0.170	0	40	ICAB	
C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)C(N)=O	57838294	CBKZBHQKKLAEGU-CQSZACIVSA-N	434.493	0.940	0	40	ICAB	
CN([C@@H]1CC(=O)N(Cc2ccccc2)C1=O)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2	72313981	IMTATBNJQPADLA-MRXNPFEDSA-N	429.454	0.966	0	40	ICAB	
CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O	8774004	UDCRDQZHIFWOIA-YBEGLDIGSA-N	442.472	0.688	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)N1CCOCC1	35177540	QYPFNJFGGCOLMW-RRHLHDAOSA-N	448.566	0.663	0	40	ICAB	
O=C(CN1CCC[C@H](c2nnc[nH]2)C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	72313889	ZDLNXOGEMCVHKB-HNNXBMFYSA-N	434.522	0.644	0	40	ICAB	
Cn1cc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCC(N)=O)cs2)cn1	84318798	HOTNPJFSFYOEJT-HNNXBMFYSA-N	426.502	0.876	0	40	ICAB	
CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(OC)c1	89274516	YELZSKNUKAKNMJ-HNNXBMFYSA-N	441.531	0.832	0	40	ICAB	
CS(=O)(=O)c1ccc(-n2nnnc2COC(=O)C2CCN(c3ncccn3)CC2)cc1	95954553	ZWTYVUFIPDCQCY-UHFFFAOYSA-N	443.489	0.816	0	40	ICAB	
O=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2ccc(-n3cncn3)nn2)CC1	575611011	RMSRPLOQWDYREM-OAHLLOKOSA-N	436.451	0.898	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(Cc2c(C)nn(C)c2C)CCCCOC[C@H](O)[C@@H]1O	643912629	BFYLAUMUMLPFMM-FKBYEOEOSA-N	440.585	0.625	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2)CC1	9192832	QKOMIPILSCDQEH-MRXNPFEDSA-N	442.520	0.016	0	40	ICAB	
CCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O	13023924	SIOMREHXXJGLCI-UHFFFAOYSA-N	429.477	0.949	0	40	ICAB	
CC[C@@]1(c2ccc(NC(=O)C(=O)NCCCN3CCOCC3)cc2)CCC(=O)NC1=O	13721075	USUNXAZPKHZINJ-QFIPXVFZSA-N	430.505	0.548	0	40	ICAB	
Cc1noc(-c2cnc(N(C)C)nc2CN(C)S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1C	19558625	PTSUZTRRGYLUAN-ZDUSSCGKSA-N	443.551	0.763	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc3c(s2)CN(C)CC3)c1	23607535	TZCVDRQYXXJOAJ-UHFFFAOYSA-N	439.563	0.962	0	40	ICAB	
COc1ccc(OCC(=O)N[C@H](C)C(=O)N2CCC[C@@H](C(=O)CS(C)(=O)=O)C2)cc1	57774994	RRZFHJAILKVPSR-HUUCEWRRSA-N	440.518	0.431	0	40	ICAB	
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)c21	202903373	QKPKGDDHOGIEOO-OYCFZBDFSA-N	434.397	0.025	0	40	ICAB	biogenic,in-vitro
CSC[C@@H](C)C(=O)N1CCC(C(=O)NCCN2CCN(c3ncccn3)CC2)CC1	507531857	PHFJKTWJIJXYSU-QGZVFWFLSA-N	434.610	0.953	0	40	ICAB	
O=S1(=O)C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)[C@@H](O)C1	575423799	QHLHTCQPUUBZQJ-BDAKNGLRSA-N	449.142	0.648	0	40	ICAB	
O[C@H]1CO[C@H](Cn2cc(CN3CCOCC3)nn2)[C@@H]1NCc1ccc(Cl)c(F)c1	1549162424	UXHZNNSLBDSNFW-IPMKNSEASA-N	425.892	0.821	0	40	ICAB	
CCn1cc(C(=O)NCCN2CCOCC2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	1248325	BGQRICSQKNMKGO-UHFFFAOYSA-N	445.539	0.974	0	40	ICAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)C(C)C)cc1	3419456	ZXYROMNDYCPJKL-PBHICJAKSA-N	446.547	0.144	0	40	ICAB	
Cc1ccc(OC[C@@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10385457	VWNKYILDWBAXEJ-INIZCTEOSA-N	444.536	0.464	0	40	ICAB	
O=C(c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1)N1CCC2(CC1)OCCO2	12030388	WZLZZLVCXRPDMK-INIZCTEOSA-N	429.516	0.627	0	40	ICAB	
Cc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2cccc(Cl)c2)n1	12231790	KWGYZHUKSSMYCG-UHFFFAOYSA-N	441.879	0.886	0	40	ICAB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(N)=O)C(=O)O)CC1	15959430	IMWXYFOBMBVTQY-GFJIZPEISA-N	442.513	0.267	0	40	ICAB	biogenic
CCOC(=O)C1=C(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1	18323373	LZDUKXYVHYCZJX-LBPRGKRZSA-N	425.463	0.335	0	40	ICAB	
Cn1ccnc1S(=O)(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	217697766	GRGXMTAZRGHIEX-UHFFFAOYSA-N	427.504	0.818	0	40	ICAB	
COc1ccc(S(=O)(=O)NCCN2c3ccccc3N(C)S2(=O)=O)cc1C(N)=O	253473732	XYRPYAZBUDTRCU-UHFFFAOYSA-N	440.503	0.274	0	40	ICAB	
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCCCN1CCOCC1	408590399	HAXUVCPWPVXVQN-UHFFFAOYSA-N	425.551	0.997	0	40	ICAB	
COCCOc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)ccc1OC	585270389	JAPAUTKUVUDGJF-IRLDBZIGSA-N	431.489	0.453	0	40	ICAB	
COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)NC1CCCCC1	5398117	SFLPGEQUPGJJID-CRAIPNDOSA-N	445.520	0.928	0	40	ICAB	biogenic,in-vitro
Cn1c(O)c([C@H]2c3cc(Cl)ccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	9027565	JRLGUSYBRODHEA-LLVKDONJSA-N	432.820	0.126	0	40	ICAB	
CCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(C)c(C)c2)c(=O)n(C)c1=O	13145462	OCSDHOXTTCEAKZ-UHFFFAOYSA-N	430.461	0.312	0	40	ICAB	
Cc1ncc(CN2C[C@@H]3C[C@H](NC(=O)NC(C)C)CN3C(=O)[C@@H]2CNC(=O)C2CC2)cn1	2332242019	PBIPMVMTXYXIDE-FHWLQOOXSA-N	443.552	0.173	0	40	ICAB	
NC(=O)c1ccccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	8939605	IPMHCNVFJMNQDF-UHFFFAOYSA-N	433.486	0.502	0	40	ICAB	
Cc1cccc(OC[C@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1	9292724	UMFDOIUIDIEDBD-OAHLLOKOSA-N	430.509	0.156	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2)cc1	12140201	IKOIYYCWHTZGDB-LJQANCHMSA-N	447.513	0.865	0	40	ICAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)cc1Cl	19820888	ADFZBNJNZDCZAO-QGZVFWFLSA-N	435.912	0.078	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	23990116	ZIMVAOOUKNMIHJ-KRWDZBQOSA-N	441.575	0.416	0	40	ICAB	
COc1ccc([C@@H](NC(=O)Cn2cc(Br)c(=O)[nH]c2=O)c2nccn2C)cc1	29133426	ROMUTNNYTBQDLH-OAHLLOKOSA-N	448.277	0.947	0	40	ICAB	
C[C@@H](OC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC(N)=O	36188763	ZKFNANWNHVNERH-GFCCVEGCSA-N	443.478	0.423	0	40	ICAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(S(C)(=O)=O)CC1)cn2CCC(=O)O	36366732	HDSLDFSSUAWEJE-GOSISDBHSA-N	439.490	0.828	0	40	ICAB	
Cn1c(=O)c2c(ncn2[C@@H]2CCN(C(=O)c3ccc4[nH]cnc4c3)C[C@@]2(C)O)n(C)c1=O	257269051	MOJFYXARBOOFPK-QVKFZJNVSA-N	437.460	0.148	0	40	ICAB	
CCN1C(=O)[C@H](NC(=O)C(=O)N2CCN(CCO)CC2)c2cc(Br)ccc21	9418934	YNZHEYFMNCQFAP-OAHLLOKOSA-N	439.310	0.109	0	40	ICAB	
NC(=O)c1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)n2)cc1	9726339	YNKAAJLRCCUISL-INIZCTEOSA-N	432.506	0.397	0	40	ICAB	
Nc1c(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)[nH]c(=O)n1C1CC1	22800889	ZVXYRCUOFWRTPZ-UHFFFAOYSA-N	427.461	0.183	0	40	ICAB	
Cn1cnc2c1c(=O)n(CC(=O)NCCOc1cccc3c1OC(C)(C)C3)c(=O)n2C	24449753	UIUQJPFLDSOIGW-UHFFFAOYSA-N	427.461	0.342	0	40	ICAB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCc1cc(=O)n(C)c(=O)n1C	32865256	IAXGZRXYPURNJY-UHFFFAOYSA-N	440.382	0.833	0	40	ICAB	
COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)c1	38828170	ZXGLGCRXGDVYOD-LBPRGKRZSA-N	429.433	0.688	0	40	ICAB	
COCCNC(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O	67225591	JRXVEGKXMFXLQQ-UHFFFAOYSA-N	434.522	0.111	0	40	ICAB	
CCCNC(=O)CN1CCN(c2ncc(S(=O)(=O)c3cccc(C)c3)c(N)n2)CC1	71772158	VKHPSMFNMVOXAH-UHFFFAOYSA-N	432.550	0.848	0	40	ICAB	
Cn1cc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCC(N)=O)cs2)cn1	84318801	HOTNPJFSFYOEJT-OAHLLOKOSA-N	426.502	0.876	0	40	ICAB	
CCOc1ccc(-c2cc(C(=O)N3CC[C@@H](O)[C@@H](O)[C@H](N4CCOCC4)C3)[nH]n2)cc1	257256870	KNGBRWMBPLFHIO-NJYVYQBISA-N	430.505	0.744	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC(CNS(=O)(=O)c2ccc(-n3cccn3)cc2)CC1	575616006	NFSJGCHVJMYTBC-UHFFFAOYSA-N	427.552	0.669	0	40	ICAB	
COc1cccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2ccccc2)c1	9576724	FAZKWUCPNRIWEW-IBGZPJMESA-N	447.513	0.865	0	40	ICAB	
CCOc1cc(CNCCNC(=O)c2nonc2N)ccc1OCC(=O)NC(C)(C)C	16688911	OWKHSRLFZRJNPY-UHFFFAOYSA-N	434.497	0.864	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc(Cl)c(C)n3)[C@@H]2SC1	17096173	BTAQSOQQKIACOU-WFASDCNBSA-N	428.854	0.147	0	40	ICAB	
COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)CC1	35997750	YZXSQVNZQTVKPE-UHFFFAOYSA-N	440.504	0.383	0	40	ICAB	
CCCn1c2c(c(=O)n(CC(=O)NC(C)(C)C)c1=O)C(=O)[C@H](C)N2CC(=O)NC(C)(C)C	102528980	JCVPWEIIMHTTBD-ZDUSSCGKSA-N	449.552	0.641	0	40	ICAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	102925590	YTMRBXSDCISORS-GASCZTMLSA-N	435.477	0.610	0	40	ICAB	
CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@H]1O	257213446	CHQQLKAEXMXDGE-AWBCAMRRSA-N	432.481	0.445	0	40	ICAB	
C[C@@]1(O)CCN(C(=O)c2ccc(OCCCN)cc2)C[C@H]1n1cnc2c(N)ncnc21	257239824	HQYARXNWJMFGMU-IIBYNOLFSA-N	425.493	0.974	0	40	ICAB	
CN1CCN(CC(=O)NC[C@H](O)CO)CCOc2ccccc2Oc2ncccc2C1=O	643575169	DXCLJRBBWYIXHC-INIZCTEOSA-N	444.488	0.110	0	40	ICAB	
Cc1cc(N2CCC(NC(=O)[C@@H](CC(N)=O)NC(=O)Cc3cccc(F)c3)CC2)n[nH]1	1154681292	JYTAMYLNQUABEU-QGZVFWFLSA-N	430.484	0.545	0	40	ICAB	
CCCCn1c(CN2CCC(NS(C)(=O)=O)CC2)nc2cc(S(N)(=O)=O)ccc21	9858119	CUTMQQLOBBDEDR-UHFFFAOYSA-N	443.595	0.997	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(C4CC4)C3=O)CC2)cc1	14244922	FSAGDHHICXJZNB-UHFFFAOYSA-N	436.490	0.302	0	40	ICAB	
COC(=O)[C@](C)(c1ccccn1)N(C)CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21	95983929	CPCOTJURLQQELE-FQEVSTJZSA-N	432.502	0.638	0	40	ICAB	
C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)C[C@@H]1NS(C)(=O)=O	257273883	NIPCGZIPZJVVOF-HKUYNNGSSA-N	441.550	0.088	0	40	ICAB	
COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1	2700607	BIGMAAGEWWWWJA-WEVVVXLNSA-N	440.499	0.961	0	40	ICAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc(COc2ccc(F)cc2)no1	12757446	FOBRZLHXMLBZFA-CQSZACIVSA-N	426.470	0.913	0	40	ICAB	
CCn1cc(C(=O)N[C@@H](C)C(=O)NCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3	13627517	RWVAKFIIRLEIAQ-AWEZNQCLSA-N	444.488	0.317	0	40	ICAB	
COc1cc2c(cc1OC)CN(C(=O)Cn1c(=O)[nH]c3ccccc3c1=O)[C@@H](C(=O)O)C2	20426256	RVHDHUPSFAAQNR-MRXNPFEDSA-N	439.424	0.745	0	40	ICAB	biogenic
CCN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)CC1	23694485	VROCJAXOXSQYGT-UHFFFAOYSA-N	440.566	0.174	0	40	ICAB	
COc1ccc(-c2cc(N3CCN(C(=O)CCn4ccc(=O)[nH]c4=O)CC3)ncn2)cc1	70637620	ZPJIHHYFDAOHCK-UHFFFAOYSA-N	436.472	0.741	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(c3cc(-n4cccn4)ncn3)C2)cc1	70656026	GYBMSXGFWFWHLH-INIZCTEOSA-N	441.517	0.843	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]12	504206535	LQIIGBJEKXOORT-BCJZVPSXSA-N	448.435	0.258	0	40	ICAB	biogenic
O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ncccn2)CC1	9632711	QXTHLRVNWSFYFK-UHFFFAOYSA-N	435.481	0.599	0	40	ICAB	
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(OCCN2CCOCC2)cc1	20649201	CYNCJOYNTAIDCB-UHFFFAOYSA-N	438.488	0.695	0	40	ICAB	
Cn1ccnc1[C@H](NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1	32871656	XAOVIZVENVHJAL-CQSZACIVSA-N	441.879	0.726	0	40	ICAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(CC(=O)N(C)C)CC1)cn2CCC(=O)O	36360425	BHKSLWGHABBZCT-OAQYLSRUSA-N	446.504	0.956	0	40	ICAB	
O=C(CCn1nnc2ccccc2c1=O)NCCS(=O)(=O)N1CCc2ccccc21	48236703	VTFUXEYZGJDMHQ-UHFFFAOYSA-N	427.486	0.690	0	40	ICAB	
Cc1nc2cc([C@H]3CCCN(C(=O)CN(C)[C@@H]4CCS(=O)(=O)C4)C3)nn2c(O)c1C	100137829	JKEMYYGGYACEOA-JKSUJKDBSA-N	435.550	0.877	0	40	ICAB	
NC(=O)C1CCN(C2CCN(C(=O)CCCn3nnc4ccccc4c3=O)CC2)CC1	139411536	GBEXWKXBBSLOSR-UHFFFAOYSA-N	426.521	0.760	0	40	ICAB	
COc1ccc(NC(C)=O)c(NC(=O)CN2CCO[C@@](C)(C(=O)N3CCOCC3)C2)c1	257207385	BHMUXCBMUMSJSF-OAQYLSRUSA-N	434.493	0.542	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCCc2cnn(-c3ccccc3)c2)C1	585290888	GSSFFKNTPZEFGI-YADHBBJMSA-N	442.541	0.801	0	40	ICAB	
COCCn1cnc2c(N3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)ncnc21	1888922009	FTLBQDXQMVSICF-UHFFFAOYSA-N	427.490	0.744	0	40	ICAB	
Cc1cc(C)nc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1	9001539	ZLOAWMVCXZBIPZ-UHFFFAOYSA-N	444.565	0.385	0	40	ICAB	
COc1ccc(C)cc1NC(=O)CNC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	9124973	RSONZHAQXGHKMM-UHFFFAOYSA-N	448.867	0.159	0	40	ICAB	
C[C@@H]1CCc2c(sc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2C(N)=O)C1	9492530	MNKPCLXPGGIUCB-SECBINFHSA-N	430.490	0.358	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCCC(=O)NCc2ccc(Cn3cccn3)cc2)n(C)c1=O	12558638	SPZFOXFTQDNIPS-UHFFFAOYSA-N	435.488	0.775	0	40	ICAB	
CC(C)[C@@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12)C(=O)N[C@@H](C)C(=O)O	13424837	DRZJBMUBFNUJCT-GZDSAOJISA-N	444.481	0.113	0	40	ICAB	biogenic
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	18030444	WUQMCMGREGCPQR-UHFFFAOYSA-N	448.423	0.541	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1N1CCC(C(N)=O)CC1	36589953	BPUJPRJXLKORNC-PBHICJAKSA-N	430.548	0.140	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1	95475477	JUPDMYVKJPXHNZ-KOLCDFICSA-N	441.307	0.982	0	40	ICAB	
C[C@@H]1CCCN(c2ncc3c(n2)[C@H]2CN(S(=O)(=O)N(C)C)C[C@H]2S(=O)(=O)C3)C1	96252032	ZBWBHAGQAIDLGB-VHDGCEQUSA-N	429.568	0.216	0	40	ICAB	
CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1)N1[C@H]3C(=O)N(C)C(=O)[C@@H]3[C@H](c3ccccc3)N21	100880360	HXVRQUWNLUVFFZ-QONVVCGCSA-N	430.464	0.982	0	40	ICAB	
CCCOC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	222352057	HYYUGIUQUYOATK-JSRQGNBESA-N	449.478	0.371	0	40	ICAB	
COc1cccc(C(=O)N[C@@H]2CC[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H](O)[C@@H]2O)c1	257235781	GZKAGUWNKRFTLG-JOCBIADPSA-N	426.477	0.756	0	40	ICAB	
O=C(CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1)NCCc1ccccc1	409000861	ZHFJUEOXMCJMMT-UHFFFAOYSA-N	426.473	0.504	0	40	ICAB	
COCC(=O)N[C@@H](C)C(=O)NC1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1	12929781	RFBGVLICNUGJJT-ZDUSSCGKSA-N	440.522	0.065	0	40	ICAB	
NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	16010271	LIJCIZYQTAWMNZ-KANGHSEISA-N	440.406	0.761	0	40	ICAB	
CCOC(=O)CSc1[nH]c(NC(=S)NC(=O)c2ccccc2)c(C(N)=O)c1C(N)=O	16682862	ANZFJSIIGXBMHT-UHFFFAOYSA-N	449.514	0.995	0	40	ICAB	
COc1nc(C)c(CC(=O)N[C@@H]2CCCN(c3ncc4c(n3)CCOC4)C2)c(OC)n1	19579485	XOTZBQRLZSSTRO-OAHLLOKOSA-N	428.493	0.993	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(-n3ccnc3)ncn2)CC1	35598185	VXKYIPFKSVBEGY-UHFFFAOYSA-N	428.474	0.944	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)NCc2ccco2)cc1	36358926	VXYQUXMXTZSIJE-KRWDZBQOSA-N	434.474	0.434	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C1=C(c2ccccc2)N2CCS(=O)(=O)N=C2S1	48356675	ONVJIJXGRNPOMM-LBPRGKRZSA-N	427.529	0.407	0	40	ICAB	
CCN1C(=O)[C@@H]2[C@@H](N=C1N1CCN(CC(=O)Nc3ccc(F)cc3)CC1)C(C)=NN2C	82086852	AVMRHSGXGOZUMS-OALUTQOASA-N	429.500	0.658	0	40	ICAB	
Cc1cc(C(=O)N2CCC3(CC2)CC[C@@]2(C(=O)N(C)C)CN(S(C)(=O)=O)C[C@@H]32)no1	96143749	OAYCNUNVDJXACL-OXJNMPFZSA-N	438.550	0.965	0	40	ICAB	
Cc1cc(=O)n2c(n1)SC[C@H]2CC(=O)N(C)C1CN(c2ccc3nnc(C)n3n2)C1	1565522564	KOSOZPXSMPOPQO-CYBMUJFWSA-N	426.506	0.682	0	40	ICAB	
COc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	2065942	OFUWGCQDMVDLIR-SSCXBUAASA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)CCC(=O)O)CO[C@H]23)c1	4147905	DQXQLATVVBXBPZ-LBTBCDHLSA-N	432.437	0.220	0	40	ICAB	biogenic,in-vitro
Cc1cc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)CC2)on1	23110156	CXUHWYXECHCFJU-UHFFFAOYSA-N	447.517	0.062	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1	23702917	WFRRNOQSGFYRSN-UHFFFAOYSA-N	439.494	0.289	0	40	ICAB	
NC(=O)c1ccsc1NC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	25403932	SCPYUTPFGZMDNX-INIZCTEOSA-N	430.486	0.770	0	40	ICAB	
CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc2ccccc2c(=O)[nH]1	25462784	CMLVCHRYKFARLI-UHFFFAOYSA-N	443.529	0.751	0	40	ICAB	
NC(=O)NC(=O)CN(CC(=O)NC(N)=O)Cc1ccc(COCc2ccccc2)cc1	36395858	GLGVKUOCCUZIRN-UHFFFAOYSA-N	427.461	0.595	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ncccn3)CC2)cc1	58357796	NVZIJYGLFMPOFH-OAHLLOKOSA-N	447.517	0.987	0	40	ICAB	
CCS(=O)(=O)N(C)CCCn1c(-c2ccccn2)nnc1N1CCC(C(N)=O)CC1	1747428293	PZBGLPGQJHJZMC-UHFFFAOYSA-N	435.554	0.713	0	40	ICAB	
COc1ccc(-n2nnnc2SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1	3346563	GACOHWHPDRXAQG-UHFFFAOYSA-N	427.446	0.600	0	40	ICAB	
CCOCCn1c(N2CCN(CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	4316562	OYGLCBSIBXEDNW-UHFFFAOYSA-N	426.521	0.825	0	40	ICAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1	10336350	MPXAEKPJPJNPTO-UHFFFAOYSA-N	429.495	0.947	0	40	ICAB	
COc1ccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1S(=O)(=O)N1CCCC1	10538845	MJWAMRYRFQFMLP-UHFFFAOYSA-N	437.474	0.234	0	40	ICAB	
C[C@@H](OC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)N1CC(=O)Nc2ccccc21	25058603	PJILJBSGMDSQOG-CYBMUJFWSA-N	436.424	0.997	0	40	ICAB	
CC(C)c1cc(NC(=O)CN2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)on1	26193494	MSNKOWYZQFXFPZ-HUUCEWRRSA-N	429.543	0.708	0	40	ICAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1CCN(CC(N)=O)CC1	32908375	HGGHQJQFKGYDPJ-QGZVFWFLSA-N	430.958	0.709	0	40	ICAB	
C[C@H](NC(=O)[C@@H](C)OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1	195529201	VJVAORUJVNJDLM-LZWOXQAQSA-N	435.502	0.961	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cscn2)CCCCOC[C@H](O)[C@@H]1O	643912940	DNKXVMHSKGGEBM-BZSNNMDCSA-N	429.539	0.371	0	40	ICAB	
Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)c3cnccn3)C[C@@H]1CO2	1772594627	QYDNZHJQSWZZGP-OAHLLOKOSA-N	434.460	0.430	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12	13783513	KMOUJOKENFFTPU-RQXATKFSSA-N	432.381	0.050	0	40	ICAB	biogenic,in-vitro
CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nnc(CS(=O)(=O)c3ccccc3)o2)C1	13790680	MWTLQFPDSDJYQF-GFCCVEGCSA-N	428.492	0.654	0	40	ICAB	
O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	17706270	XZNPJKLELBFPTB-QGZVFWFLSA-N	447.513	0.936	0	40	ICAB	
CC(=O)NCC(=O)N1Cc2cn(C)nc2[C@@H](C(=O)NCCc2c[nH]c3ccc(F)cc23)C1	19701275	RHIHRKQAGAUKPN-SFHVURJKSA-N	440.479	0.961	0	40	ICAB	
O=C(CCN1CCCC2(CCCN(CCC(=O)N3CCOCC3)C2)C1)N1CCOCC1	584201081	BYTMCPFFWRYYHP-UHFFFAOYSA-N	436.597	0.662	0	40	ICAB	
COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5c(C)noc5C)C[C@H]4C3)ncnc21	1888935229	BPYHFXXJJHZKDG-GASCZTMLSA-N	447.521	0.834	0	40	ICAB	
Cc1ccc(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C	10274060	MABSBBOFNYDBJZ-OAHLLOKOSA-N	429.477	0.317	0	40	ICAB	
CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)s1	11474725	SHAOQCLKDWKYAO-LLVKDONJSA-N	430.533	0.818	0	40	ICAB	
NC(=O)C[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	16010272	LIJCIZYQTAWMNZ-YDGKCNFYSA-N	440.406	0.761	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2cccc(Cl)c2)c(=O)n1CC(=O)N1CCOCC1	33851741	PUYWUCWGUBZFQK-JASSCNTNSA-N	436.917	0.594	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)C2)cn1	102644273	YOVFTLTZISZSQQ-PSLIRLAXSA-N	441.407	0.628	0	40	ICAB	
COCCn1cnc2cc(C(=O)N3CC[C@@](C)(O)[C@H](n4ccc(O)nc4=O)C3)ccc21	257253644	JZRYJKHCJFLAGD-DYESRHJHSA-N	427.461	0.783	0	40	ICAB	
Cn1c(CCCC(=O)N2C[C@H](O)[C@@H](n3cnc4c(N)nc(N)nc43)C2)nc2ccccc21	257297968	RJODJRLIKFBVMK-GJZGRUSLSA-N	435.492	0.645	0	40	ICAB	
COc1ccc2[nH]c(C(=O)N3CCOC[C@@](O)(CNC(=O)c4cnccn4)C3)cc2c1	585183491	CXQVWBMQQBQQKM-OAQYLSRUSA-N	425.445	0.600	0	40	ICAB	
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(c2ccc(F)cc2)CC1	8706245	VSDNAQLGKYJDGT-UHFFFAOYSA-N	439.495	0.956	0	40	ICAB	
O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	9365139	LIABURYLUGUJQZ-CRAIPNDOSA-N	444.513	0.809	0	40	ICAB	
COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccncc2)CS(=O)(=O)C3)cc1	10219760	XHKOZBXQOLIEMC-UHFFFAOYSA-N	441.469	0.959	0	40	ICAB	
O=C(COc1ccc(F)cc1)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1	12164492	SWBVHKNAWZKVGE-UHFFFAOYSA-N	437.497	0.653	0	40	ICAB	
COCCn1c(N)c(C(=O)CSc2nc3ccccc3c3nc(C)nn23)c(=O)[nH]c1=O	13231020	CSJMHBOXABOZJR-UHFFFAOYSA-N	441.473	0.640	0	40	ICAB	
O=S1(=O)C[C@H](N2CCN(c3ncccn3)CC2)[C@@H](S(=O)(=O)c2cccs2)C1	13371224	GRXSTALOTWCUKU-KBPBESRZSA-N	428.561	0.300	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	14244817	OPQXWUIUHOZUSF-CQSZACIVSA-N	444.531	0.162	0	40	ICAB	
C[C@H](NC(=O)[C@@H](C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(F)cc1	15181695	HYGVBGLWDUGJCO-NWDGAFQWSA-N	431.424	0.382	0	40	ICAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	15957796	ZZJWFNNADHQXDH-ZMHGRXQUSA-N	434.452	0.491	0	40	ICAB	biogenic
O=C(NC[C@@H](c1ccccc1)N1CCOCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	23056812	CJFGIZJTORAWJV-HKUYNNGSSA-N	448.545	0.342	0	40	ICAB	
CCc1cccc(OC[C@H](O)Cn2c(NCCN(C)C)nc3c2c(O)nc(=O)n3C)c1	23114513	FEGCGGIBQUYOHV-OAHLLOKOSA-N	430.509	0.811	0	40	ICAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1	25066712	CLOIBXZMEVQFCF-DIFFPNOSSA-N	439.490	0.794	0	40	ICAB	
CN(Cc1nnc2n1CCCCC2)C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	48261718	TWEZUTFYDAHDCG-UHFFFAOYSA-N	448.549	0.643	0	40	ICAB	
CCCc1c(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)[nH]c(C)c1C(C)=O	48332242	FPFCJRPDWPMUCL-UHFFFAOYSA-N	439.582	0.728	0	40	ICAB	
COc1cc(NC(=O)Cn2cccc(S(=O)(=O)N3CCOCC3)c2=O)cc(OC)c1	49409343	JVMGUFPDVZLQRL-UHFFFAOYSA-N	437.474	0.525	0	40	ICAB	
Cc1cc(N2CCC[C@@H](NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)C2=O)n(C)n1	95403716	RHDHJPDZLBVMDK-MRXNPFEDSA-N	437.497	0.800	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nccc(C)n2)CC1	96306439	YFLQQZNUTLMFNH-UHFFFAOYSA-N	430.538	0.456	0	40	ICAB	
CCN(CC)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CN(CC)CC)C(=O)[C@@H]2[C@H]31	100819600	MWYILWLIWSFDQH-HJUCRKGVSA-N	442.560	0.849	0	40	ICAB	
CC(=O)N1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)N4CCC(F)(F)C4)O[C@@H]3[C@@H]2O)CC1	225518959	UJXRJQDMKIHYLF-SGFSRKTBSA-N	431.480	0.130	0	40	ICAB	biogenic,in-vitro
Cc1ccc2nc(COCC(=O)N3C[C@H](O)[C@@H](n4cnc5c(N)nc(N)nc54)C3)[nH]c2c1	257200799	AEYXFJFEVGTRJS-KBPBESRZSA-N	437.464	0.136	0	40	ICAB	
C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCCN1CCOCC1	408592178	KJRBAPUBQFAPBQ-ZDUSSCGKSA-N	434.356	0.954	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1	408704198	KWNLHOXYUDIDLM-AWEZNQCLSA-N	441.506	0.913	0	40	ICAB	
CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@]34[C@H]5C(=O)[C@H]6[C@H]7C[C@@H]([C@@H]63)[C@@H]4[C@H]75)CC2)c1	503622889	URUMUCYHUPVOLP-RQNBYYNQSA-N	440.521	0.702	0	40	ICAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cnccn3)CC2)cc1	4897692	MDFKMQAABZTNDC-LJQANCHMSA-N	425.489	0.953	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1	8684098	SZOQSTVDRCSOHR-SFHVURJKSA-N	449.533	0.251	0	40	ICAB	
Cn1c(=O)c2c(nc(N[C@H](CO)CCO)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	8934419	PYBBIAOVSHPTFN-LBPRGKRZSA-N	442.303	0.944	0	40	ICAB	
O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N1CCN(c2ncccn2)CC1	9494147	QTHUKBFFBGNNCX-SFHVURJKSA-N	433.472	0.770	0	40	ICAB	
CCCn1nc(C(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc2c1=O	9496436	OONCYDNOPBDMCC-AWEZNQCLSA-N	434.518	0.572	0	40	ICAB	
O[C@H](CSc1nnnn1-c1ccccc1)[C@H](O)[C@@H](O)c1cnn(-c2ccccc2)n1	13145588	XNJPYKFXNHNMQM-SQNIBIBYSA-N	425.474	0.791	0	40	ICAB	
Cn1cnc(S(=O)(=O)NC2CCN([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)c1	72277689	HKRJSVGSXKRKCF-QGZVFWFLSA-N	431.518	0.491	0	40	ICAB	
C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)N3CCOCC3)CCN21	514290086	SQDONNPDBDQAAU-RXVVDRJESA-N	436.940	0.985	0	40	ICAB	biogenic,in-vitro
O=S(=O)(N1CCOCC1)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1	1775973258	OCZQNLCNNHFYTI-UHFFFAOYSA-N	444.521	0.275	0	40	ICAB	
CN(C)c1nc(O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H]2[C@H]2COC(C)(C)O2)nc(N(C)C)n1	5648772	XPJZQFNFMGKQIH-RGDJUOJXSA-N	425.486	0.779	0	40	ICAB	
CCOC(=O)CNC(=O)CN(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6546491	IJQAZASGOBQWHW-UHFFFAOYSA-N	425.492	0.207	0	40	ICAB	
CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1	13010592	GDOOABQBCNQJLW-IBGZPJMESA-N	430.530	0.840	0	40	ICAB	
CCC1(CC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O	13076120	QTRODWSPKJANJR-NSHDSACASA-N	440.478	0.315	0	40	ICAB	
COc1ccc(CCNC(=O)CN2CCN(c3ncnc4c3nnn4C)CC2)cc1OC	13533890	GLIHVZIGPYLEJI-UHFFFAOYSA-N	440.508	0.256	0	40	ICAB	
COc1ccc2c(ccn2CCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	71287080	NCWCCDOTQJSPFI-HNNXBMFYSA-N	432.502	0.932	0	40	ICAB	
CC(C)CC(=O)N1CCN(Cc2cscn2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586471	GGKIXIIAMHEBCA-NLWGTHIKSA-N	429.583	0.713	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)Nc2sccc2C(N)=O)CC1	8851015	SAYJUDWJNUJQQB-UHFFFAOYSA-N	441.535	0.787	0	40	ICAB	
CC(=O)NCC(=O)N1CCC(N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)CC1	19699460	PJGSSAYQOGNJFF-UHFFFAOYSA-N	441.532	0.700	0	40	ICAB	
CN(CC(=O)NC(C)(C)C)C(=O)CN1CCC(NS(=O)(=O)c2cccs2)CC1	25065647	SKUGVGGMROHREI-UHFFFAOYSA-N	430.596	0.864	0	40	ICAB	
O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)NCc3ccccn3)c2)C1	31772797	XRUQKQOBSJLMGS-INIZCTEOSA-N	430.529	0.521	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cccc(-n3cnnn3)c2)cc1	32978556	XILRJBHUINUWEB-LBPRGKRZSA-N	429.462	0.926	0	40	ICAB	
CSCC[C@@H](NC(N)=O)C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1	95348837	IVSOMVRTEUSVOL-HUUCEWRRSA-N	427.958	0.801	0	40	ICAB	
O=S1(=O)CC[C@@H](S(=O)(=O)N2CCN([C@@H]3CCN(Cc4ccccc4)C3)CC2)C1	95457054	YGCAFYIFNHUXSA-RTBURBONSA-N	427.592	0.395	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	103516407	QLVGCLALYCJYMZ-BVSASEHYSA-N	446.891	0.505	0	40	ICAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cn2[nH]c(=O)ccc2=O)cc1	9494002	RFGNTVZOJWMPPZ-UHFFFAOYSA-N	428.470	0.996	0	40	ICAB	
Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N[C@@H]4CCS(=O)(=O)C4)CC3)CC2=O)cc1	12408577	GMNZKLNUNOVDRP-ZWKOTPCHSA-N	447.557	0.890	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNS(=O)(=O)CCn2c(=O)cnc3ccccc32)cc1	14242025	OXPMCKBPQBOMMH-UHFFFAOYSA-N	436.515	0.206	0	40	ICAB	
CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCN(C(=O)CN3CCOCC3)C2)n1	19694789	PZMAZDMBWWXDPV-SFHVURJKSA-N	438.532	0.957	0	40	ICAB	
Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CCN1CCNCC1	20816639	MHEBMGPSKLEZBW-UHFFFAOYSA-N	439.495	0.550	0	40	ICAB	
O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc2C1	22907318	WGDXTLYFNNCJBO-FQEVSTJZSA-N	426.517	0.944	0	40	ICAB	
Cn1ccnc1[C@H](NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1cccc(F)c1	23779960	BHSQSDPBKVKMBU-MAUKXSAKSA-N	447.492	0.930	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12	43465442	MYXNWGACZJSMBT-UBFQGWSASA-N	432.381	0.092	0	40	ICAB	
COCCN1C(=O)CN(C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)C1=O	253400323	LDLJURYCCVETOE-UHFFFAOYSA-N	441.506	0.768	0	40	ICAB	
COCC(=O)N1CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1	2037971306	DWIDHVORJBFGLX-SFHLNBCPSA-N	430.542	0.049	0	40	ICAB	
Cn1cnc2c1c(=O)n(CC(=O)NCc1ccc(COCC(F)(F)F)cc1)c(=O)n2C	11251364	RTGDAEZLELEATE-UHFFFAOYSA-N	439.394	0.829	0	40	ICAB	
CCOC(=O)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	11505314	NCOBWWPFEBKTCF-VMPITWQZSA-N	426.447	0.537	0	40	ICAB	
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)cc2)CC1	19938213	DVWLMKBBINJQRB-UHFFFAOYSA-N	425.551	0.934	0	40	ICAB	
C[C@@H](C(=O)NCCCN1CCN(C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	22934914	KOFSVQXQGZYNLF-INIZCTEOSA-N	440.566	0.366	0	40	ICAB	
CNC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1	30706119	JMJAIOAMMOFSPY-LJQANCHMSA-N	430.530	0.166	0	40	ICAB	
COC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CCS(=O)(=O)C2)c(Cl)c1	60357411	VYKNNPDDTIWZGL-NSHDSACASA-N	438.911	0.050	0	40	ICAB	
CCOC(=O)CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	72307527	ZIVOZDWPIYPCJP-UHFFFAOYSA-N	427.479	0.806	0	40	ICAB	
Cc1c(C(=O)NC[C@H]2CCC[C@@H]2NS(C)(=O)=O)nnn1-c1ccc2c(c1)OCCO2	79094334	PPMBUBCNMMWSSZ-HIFRSBDPSA-N	435.506	0.795	0	40	ICAB	
CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N(C)CCC1CCN(C2CCN(C)CC2)CC1	674308700	SBTXWKIKKNQTMN-OAQYLSRUSA-N	435.613	0.768	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1ccc(F)cc1	2332242282	YRJHMMAFQMQYJV-FHWLQOOXSA-N	449.527	0.450	0	40	ICAB	
N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1	3809827	DKWNMCUOEDMMIN-PKOBYXMFSA-N	429.521	0.811	0	40	ICAB	in-man
CC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	9111982	ORCLDKLWNQOJRQ-VMPITWQZSA-N	439.490	0.498	0	40	ICAB	
COc1ccc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)cc1S(=O)(=O)N1CCOCC1	12875152	CABQOFNPOQISAZ-CQSZACIVSA-N	447.535	0.079	0	40	ICAB	
COc1ccc(N2C[C@H](NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1	16047643	HYPUKDAVATWNSV-OAHLLOKOSA-N	432.502	0.990	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)CC1	24761230	TUTHZIONMCOOPX-ZDUSSCGKSA-N	435.506	0.724	0	40	ICAB	
CC[C@@H](C)N1C(=O)[C@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	35375477	AKGKVHNQYDQQTE-ZIQVDXLISA-N	449.305	0.843	0	40	ICAB	
COC(=O)[C@@H](CCSC)NC(=O)CCNC(=O)CCNC(=O)c1ccc(OC)cc1	41157809	YVPKVQPWGMBAKI-MRXNPFEDSA-N	439.534	0.732	0	40	ICAB	
O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(-n2nnn(CC(=O)NC3CC3)c2=O)cc1	77100239	PUMMWJBNIPTFQR-UHFFFAOYSA-N	449.427	0.254	0	40	ICAB	
C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N[C@@H](C)c1ccccc1	195529202	VJVAORUJVNJDLM-DZKIICNBSA-N	435.502	0.961	0	40	ICAB	
CC(C)NC(=O)N1CC[C@@]2(CCn3c2nc2c(c3=O)CN(C(=O)c3cnccn3)CC2)C1	306138455	RXVCQXXIKZFNGK-JOCHJYFZSA-N	437.504	0.697	0	40	ICAB	
O=C1CN(C(=O)c2ccc(CNC(=O)[C@@]3(O)CCN(Cc4ccccc4)C3)cc2)CCN1	531050391	RGDBIQVBOWCBMO-XMMPIXPASA-N	436.512	0.512	0	40	ICAB	
CC(=O)Nc1cnn([C@@H]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)c1	1888909663	ZZZAKVMLVHJGJP-GOSISDBHSA-N	447.517	0.950	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)cc1	4349797	MGJLSBDCWOSMHL-PQZYZXGRSA-N	430.409	0.647	0	40	ICAB	in-man
CCS(=O)(=O)N1CCC(NC(=O)[C@@H](Cc2cc(OC)ccc2OC)NC(C)=O)CC1	13119450	MPSFHLFYHUZZAR-GOSISDBHSA-N	441.550	0.681	0	40	ICAB	
O=C(NCCN1CCOCC1)Nc1ccc2c(c1)OCCOCCOCCOCCO2	31771931	FOHIMNSCQPDOOQ-UHFFFAOYSA-N	439.509	0.961	0	40	ICAB	
COC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	36584651	VITRZSXRZDIFPU-OLZOCXBDSA-N	445.925	0.535	0	40	ICAB	
Cc1ccc(S(N)(=O)=O)c(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1	95443995	YEAFMTHFTZNCSJ-UHFFFAOYSA-N	427.460	0.085	0	40	ICAB	
NC(=O)C[C@H]1CN(CC(=O)Nc2ccc(-n3cnnn3)cc2)C[C@H]1OC(=O)c1ccccc1	643586867	GVSWOYWIUBZRAK-QFBILLFUSA-N	449.471	0.634	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NCC(F)(F)F)cc1	3451228	IZUJIKIBLHZKHR-VIFPVBQESA-N	425.385	0.534	0	40	ICAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1	9600292	NZTGSADIPVWFTE-SFHVURJKSA-N	447.469	0.195	0	40	ICAB	
COc1ccc(C(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1	9600547	GSZBZVUDWSFUBO-IBGZPJMESA-N	441.440	0.655	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)O[C@@H](C)C(N)=O)CC2)c1	11677427	RDQPBYRCEYDNJR-HNNXBMFYSA-N	425.507	0.334	0	40	ICAB	
COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2	12080746	ININXUHNCXQKCP-IBGZPJMESA-N	441.440	0.655	0	40	ICAB	
CCN(C(=O)CSc1nnnn1C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13128184	YYWDFQYRERJIRN-UHFFFAOYSA-N	442.505	0.634	0	40	ICAB	
COCCN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	14240858	UMUHRIVMKYAFPO-HNNXBMFYSA-N	430.461	0.536	0	40	ICAB	
Cn1c(Cl)cnc1CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	21391672	TYQXAOHGYDGTFS-UHFFFAOYSA-N	440.957	0.812	0	40	ICAB	
Cc1ccc(-n2nnnc2SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	24002305	OPLSNCAXPUUJEA-MRXNPFEDSA-N	436.563	0.394	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2cc(OC)cc(OC)c2)c(=O)n1CC(=O)NCC(C)C	33491407	MEYMGULPHPXKSY-AFMYOMFFSA-N	448.541	0.872	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1N1CCN(C(C)=O)CC1	36589845	PKWXBKLTZBCDGA-CRAIPNDOSA-N	430.548	0.107	0	40	ICAB	
COc1cc(Br)c(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1OC	58504480	WNRNTLFNNNTWJJ-UHFFFAOYSA-N	448.295	0.829	0	40	ICAB	
COC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3cccc(C(N)=O)c3)C2=O)cc1	524104501	ZUXAMMVOOUXBJO-KSFYIVLOSA-N	441.440	0.779	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12	4349782	ZCOLJUOHXJRHDI-RMLALMNNSA-N	432.381	0.050	0	40	ICAB	
Cn1c(CCC(N)=O)nnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	8756532	JYDWOXREUWOFFO-CYBMUJFWSA-N	429.568	0.283	0	40	ICAB	
Cn1ncc2c(N3CCN(C(=O)c4ccc5c(c4)CCN5S(C)(=O)=O)CC3)ncnc21	23462836	ZHXKICDYAUXHLE-UHFFFAOYSA-N	441.517	0.648	0	40	ICAB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(CC(=O)Nc4ccccc4)CC3)ccc21	27914816	OVFIKBHVXBHPAD-UHFFFAOYSA-N	443.529	0.822	0	40	ICAB	
O=C(CN1CCN(C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1)NC1CC1	35336562	UXNPFKKTYYHMHJ-UHFFFAOYSA-N	449.515	0.464	0	40	ICAB	
O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N[C@H]2CCS(=O)(=O)C2)CC1	101452224	XWNAYLYBSPNMCI-JQHSSLGASA-N	435.546	0.642	0	40	ICAB	
COc1cccc(CC(=O)N[C@@H]2C[C@H](COc3ccc(S(C)(=O)=O)cc3)[C@@H](O)[C@H]2O)c1	225506948	HEICIPRWHRWTRP-PYYHNFOQSA-N	449.525	0.947	0	40	ICAB	biogenic,in-vitro
NC(=O)COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c3CCCC4)CC2)cc1	225607078	CUVJSTGQMYOIKH-UHFFFAOYSA-N	447.517	0.230	0	40	ICAB	
CCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	254696244	LAIQJMFQJFADFX-BPKGMFCQSA-N	433.410	0.206	0	40	ICAB	
CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CN2CCN(C(C)C)CC2)[C@H]1c1ccccc1	257212865	CFGNRDJSWUNSBM-FUDKSRODSA-N	443.592	0.948	0	40	ICAB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCCN1CCOCC1	408592841	MCGMKPOOYYDSBH-UHFFFAOYSA-N	425.551	0.997	0	40	ICAB	
C[C@H](Oc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)C(=O)N1CCOCC1	408600602	BDMFMQRGLQAGMX-KRWDZBQOSA-N	441.550	0.313	0	40	ICAB	
COCC(=O)N1CC2(C1)[C@@H](C(=O)N1CCN(C)CC1)c1ccccc1C(=O)N2C(C)C	1549175056	XQUGLZRTOSSEEC-HXUWFJFHSA-N	428.533	0.636	0	40	ICAB	
COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)c1	4035298	NYYWQQYMLGAJJS-UHFFFAOYSA-N	442.501	0.958	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCCC(=O)O)n2C[C@@H](O)COc1ccc(Cl)cc1	10274129	BXKXWUNRLKEWPL-LLVKDONJSA-N	437.840	0.403	0	40	ICAB	
C[C@H](OC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)N1CC(=O)Nc2ccccc21	25058611	PJILJBSGMDSQOG-ZDUSSCGKSA-N	436.424	0.997	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1N1CCC(C(N)=O)CC1	36589952	BPUJPRJXLKORNC-RHSMWYFYSA-N	430.548	0.140	0	40	ICAB	
O=C(CNC(=O)c1ccc(Br)o1)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	71892619	RDSIHMZOADHWBR-RYUDHWBXSA-N	448.339	0.540	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)N2[C@H]3CC[C@@H]2Cn2c(nc4ccccc4c2=O)C3)CC1	72327387	MJSLUVPFYSPWEC-JKSUJKDBSA-N	430.530	0.984	0	40	ICAB	
COC(=O)C[C@H]1CSCCN1CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC	78969498	OOBVJVUFBFGFIM-ZDUSSCGKSA-N	445.563	0.865	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)cc1	8844371	MGJLSBDCWOSMHL-NBYDKTAJSA-N	430.409	0.647	0	40	ICAB	in-man
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O	9584932	TUJHUCDEMOSRBK-JLTOFOAXSA-N	449.485	0.360	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCn1[nH]c(=O)c2ccccc2c1=O	13000145	UOOMUIHRBVMZCX-UHFFFAOYSA-N	442.497	0.920	0	40	ICAB	
O=C1NC(=O)C2(CCN(C(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)CC2)N1	32860424	DXEXWZVGJFGZCZ-UHFFFAOYSA-N	445.501	0.982	0	40	ICAB	
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c21	35271788	QKPKGDDHOGIEOO-BKDOYNIDSA-N	434.397	0.025	0	40	ICAB	biogenic,in-vitro
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C)CC2)N[C@@H]1c1ccc(OC)c(OC)c1OC	49757736	WQIVVYPEDUEICF-HZPDHXFCSA-N	434.493	0.666	0	40	ICAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O	8966128	MZMGLXRKTSIPRM-HXUWFJFHSA-N	434.518	0.381	0	40	ICAB	
COc1ccc(-n2nnc3c(=O)n(CC(=O)N4C[C@H](C)O[C@@H](C)C4)cnc32)cc1OC	9517841	HHCCXEVMLSBJLO-STQMWFEESA-N	428.449	0.630	0	40	ICAB	
COc1ccc(N2C(=O)C(=O)N(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1	25046796	GYCXKAOYKODDSB-CQSZACIVSA-N	435.458	0.169	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)NCCN2CCN(C(=O)c3cccs3)CC2)CC1	38680394	ZTNHHGOMYCUDGN-UHFFFAOYSA-N	428.580	0.294	0	40	ICAB	
COc1ccccc1C(=O)Nc1ccc(-n2nnn(CC(=O)N3CCOCC3)c2=O)cc1	77100250	GEVVRYHQKWEEFT-UHFFFAOYSA-N	438.444	0.549	0	40	ICAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCC(O)(c4cccnc4F)CC2)[C@H]3C1=O	247886126	RRLICWLSGWJGFJ-PRHHBONVSA-N	445.491	0.849	0	40	ICAB	
O=S1(=O)CC[C@@H](N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc3cccnc23)C1	575425689	HHQYDDWGKUJPBY-HUUCEWRRSA-N	444.556	0.600	0	40	ICAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC)[C@H]1c1ccco1	4388582	WATFBQSYVIEBNL-ZVHGMHCTSA-N	442.449	0.736	0	40	ICAB	
O=C(NC[C@H]1CCCO1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1	9234174	PROKSPBLKSEJAJ-QFBILLFUSA-N	431.489	0.572	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccco2)cc1	12140213	BHHRERSPFSIOMC-QGZVFWFLSA-N	437.474	0.458	0	40	ICAB	
O=C(NCCCn1ccnc1)c1nc(Cn2cc(I)cn2)no1	12360638	YXBJHDPVCSTOCD-UHFFFAOYSA-N	427.206	0.936	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)Nc2sccc2C(N)=O)CC1	12904194	SVZMFCJOVZWIDU-LLVKDONJSA-N	441.535	0.785	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	20572233	QLVGCLALYCJYMZ-XNLPXUEMSA-N	446.891	0.505	0	40	ICAB	
CCOc1ccccc1OCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O	22433116	VFUPNRDONHRSGI-UHFFFAOYSA-N	433.461	0.989	0	40	ICAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)NCc1ccc(S(N)(=O)=O)cc1	38488434	AIPGAALZDPCPGH-OAHLLOKOSA-N	440.547	0.366	0	40	ICAB	
C[C@H](OC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	245228089	CPPXZEQYRMRNDU-NILFDRSVSA-N	437.474	0.379	0	40	ICAB	
O=C1[C@@H](N2CCN([C@H]3CCN(CC(F)(F)F)C3=O)CC(O)C2)CCN1CC(F)(F)F	535313893	NMAOSGGKBKQMNY-STQMWFEESA-N	446.392	0.291	0	40	ICAB	
CCOc1ccc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)cn1	2037977780	GAYWHXKFDNBRSQ-KJWYOANISA-N	446.460	0.633	0	40	ICAB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)C1=O	8861783	HFASMMNQRRVRJA-LLGFUMIMSA-N	449.529	0.648	0	40	ICAB	
C[C@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1	10385940	ZWTPXMAVCPRDDT-WCQYABFASA-N	437.884	0.320	0	40	ICAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N[C@@H]1CCS(=O)(=O)C1	12004696	WYAFGBIPBFYUHD-GFCCVEGCSA-N	438.549	0.091	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1	12944348	IUHYTMAXKWOOGQ-UHFFFAOYSA-N	442.497	0.942	0	40	ICAB	
CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)n[nH]c1=O	13637561	DCBMPHXUYNKBQA-UHFFFAOYSA-N	429.524	0.971	0	40	ICAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1C	32851078	RUVVAFLQKAEJGX-MRXNPFEDSA-N	448.520	0.382	0	40	ICAB	
O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2cc(O)cc(O)c12	249902866	ISQRJFLLIDGZEP-VHQPJYBDSA-N	432.381	0.050	0	40	ICAB	biogenic
CC(=O)N1CCN(C[C@@]2(O)CCN(CC3(O)CCN(c4cccc(F)c4)CC3)C2)CC1	257231101	GFFZUKOEOUWREF-QHCPKHFHSA-N	434.556	0.758	0	40	ICAB	
CCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(C)c1	4357414	XUUKMROMOHTYFX-KRWDZBQOSA-N	427.523	0.773	0	40	ICAB	
CCCN(C(=O)c1nc2nccc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9982057	JGCSRGUACCAQML-UHFFFAOYSA-N	434.460	0.970	0	40	ICAB	
CS(=O)(=O)Cc1cccc(C(=O)OCc2nc3ccccc3c(=O)n2CC(N)=O)c1	15516995	NODHPONEJWQOHX-UHFFFAOYSA-N	429.454	0.783	0	40	ICAB	
O=C(NCCN1CCOCC1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1	19831342	DHTPTJVLNVFGFL-GOSISDBHSA-N	444.532	0.489	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	20031753	ZQUOHQHEEQTCDR-UHFFFAOYSA-N	429.564	0.759	0	40	ICAB	
CC1CCN([C@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2cccs2)CC1	31075534	VBTFYSZDBWLBQX-CQSZACIVSA-N	426.564	0.897	0	40	ICAB	
O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)NCc3ccccn3)c2)C1	31772794	XRUQKQOBSJLMGS-MRXNPFEDSA-N	430.529	0.521	0	40	ICAB	
COc1cc(-n2cnnn2)c(Cl)cc1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1	40142057	JSJJZRQVSOWZMV-UHFFFAOYSA-N	428.840	0.908	0	40	ICAB	
CSC[C@H](C)C(=O)N1CCC(C(=O)NCCN2CCN(c3ncccn3)CC2)CC1	507531854	PHFJKTWJIJXYSU-KRWDZBQOSA-N	434.610	0.953	0	40	ICAB	
NC(=O)c1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(F)c1	538031620	RPDSHIYIIGGCPT-UHFFFAOYSA-N	448.476	0.537	0	40	ICAB	
CC(=O)N1CCN([C@H]2CN(Cc3ccc(OCCN4CCCC4=O)cc3)C[C@@H]2O)CC1	585270436	JYGXIQXLGMDLFW-VXKWHMMOSA-N	430.549	0.397	0	40	ICAB	
O=c1c(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12	8647924	ISQRJFLLIDGZEP-GRARQNNCSA-N	432.381	0.050	0	40	ICAB	biogenic,in-vitro
CN(C(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccccc1	8825676	BHNVXTHJXVTTAJ-UHFFFAOYSA-N	431.474	0.544	0	40	ICAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2C[C@H]2CCCO2)C1=O	9503497	PPDXVLDSYJRZOX-AUUYWEPGSA-N	445.505	0.833	0	40	ICAB	
CC(C)C[C@@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NCC(N)=O	12655355	FZTAPIDYWZXTPE-CVEARBPZSA-N	432.477	0.447	0	40	ICAB	biogenic
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NC[C@H]1CCCO1	13689878	FMNTWSBRRCSYSF-CYBMUJFWSA-N	432.520	0.855	0	40	ICAB	
CC(C)(C)OC(=O)N1CCN(C(N)=O)[C@@H](C(=O)NCc2ccc(-n3cncn3)cc2)C1	79016236	RWRGBWVHQBNVLT-MRXNPFEDSA-N	429.481	0.884	0	40	ICAB	
COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	101361122	OTPYFIVYIXXXSD-YUWJWYLASA-N	429.381	0.739	0	40	ICAB	
C[C@@]1(O)CCN(C(=O)c2ccc(OCC(=O)O)cc2)C[C@H]1n1cnc2c(N)ncnc21	257201030	AFWCJPCEHBJSQP-JLTOFOAXSA-N	426.433	0.710	0	40	ICAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@@H](Cc2cccc(OC)c2OC)NC(C)=O)CC1	13119452	RPLMROWNGFQVRA-QGZVFWFLSA-N	441.550	0.681	0	40	ICAB	
CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1	20154244	LVGXOMJHDRDOJY-UHFFFAOYSA-N	434.474	0.614	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C\c2cc(C)c(C)cc2C)c(=O)n1CC(=O)NCCOC	32665939	ZQKOEMYOHPXOBO-GUQQWVPNSA-N	432.542	0.770	0	40	ICAB	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)C[C@@H](c1ccccc1)O2	197257188	RRNVUIVTKIOLBO-YMTXFHFDSA-N	432.425	0.580	0	40	ICAB	
CN(C(=O)c1ccc(OCC(=O)O)cc1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257274848	NMWNDRRVAUEPDW-KEYYUXOJSA-N	426.433	0.709	0	40	ICAB	
CC(=O)N1CCC(NC[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4ccc(F)cc4)O[C@@H]3[C@@H]2O)CC1	604381847	RLOCHPAJAVYMCH-XCWFNORRSA-N	449.523	0.718	0	40	ICAB	biogenic,in-vitro
CN1c2ncccc2C(=O)N[C@@H]1c1ccc(NC(=O)CN2CCN(CC(N)=O)CC2)cc1	19590935	ZGLTVOUFICMITJ-FQEVSTJZSA-N	437.504	0.001	0	40	ICAB	
O=C(CN1CCCC1=O)NCCc1nc(-c2ccccc2)ncc1C(=O)N1CCOCC1	19697312	AGZCXENOLOXJOJ-UHFFFAOYSA-N	437.500	0.897	0	40	ICAB	
CCOC(=O)CNC(=O)[C@@H]1COCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C[C@H](C)O2	108173253	BMBLHXTUHSYLGG-NHYWBVRUSA-N	446.909	0.732	0	40	ICAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCC(C(N)=O)CC3)c(=O)[nH]c2c1	2952095	VNEOELNCFJFCOW-UHFFFAOYSA-N	444.488	0.761	0	40	ICAB	
CCCn1c(N)c(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(=O)n(C)c1=O	3449394	GDZYEFAQIBWKTP-UHFFFAOYSA-N	433.469	0.626	0	40	ICAB	
CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1	13375862	XJCWRECABKAGBX-ROUUACIJSA-N	445.559	0.864	0	40	ICAB	
CCN(CC)C(=O)[C@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)O1	96263189	YDTHJCHSGIYLRO-OAHLLOKOSA-N	436.538	0.564	0	40	ICAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	222969815	ICIHUAFMEIVGBD-MRXNPFEDSA-N	443.566	0.847	0	40	ICAB	
CCOC(=O)[C@H]1CCCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)C1	250657106	CEUKNIIYXDBSGC-FUHWJXTLSA-N	430.505	0.617	0	40	ICAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccncc3F)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242188	PFPDFAOHRAFAKU-LNLFQRSKSA-N	446.527	0.608	0	40	ICAB	
CCn1cc(C(=O)NCC(=O)NCCCN2CCCC2=O)c(=O)c2cc3c(cc21)OCO3	9304243	GVOGZAIINQDCCJ-UHFFFAOYSA-N	442.472	0.609	0	40	ICAB	
COc1ccc(OC)c(-n2c(C)c(C)n3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)c1	9713137	STRJGHWZVBCEGJ-UHFFFAOYSA-N	426.433	0.258	0	40	ICAB	
CC(C)CNC(=O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1	12323465	TYLSJLPAHQGYGG-CYBMUJFWSA-N	439.563	0.980	0	40	ICAB	
Cc1cc(NCCNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n2ncnc2n1	72278784	MIRJTIZDFQOGEJ-AWEZNQCLSA-N	437.460	0.785	0	40	ICAB	
COCCCn1ccc(Nc2ncc(C(=O)OC)cc2S(=O)(=O)N2CCOCC2)n1	72302115	MSETXIJCJPPPKX-UHFFFAOYSA-N	439.494	0.866	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	229665314	QLVGCLALYCJYMZ-RRKVIVRKSA-N	446.891	0.505	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1	238865159	LPLMZVVQMGMWLZ-UHFFFAOYSA-N	441.535	0.464	0	40	ICAB	
O=C(NC[C@@H]1CC(=O)N(C2CC2)C1)c1cccc(C(=O)NC[C@H]2CC(=O)N(C3CC3)C2)n1	508107133	SEVINFZECYTBDR-GASCZTMLSA-N	439.516	0.563	0	40	ICAB	
NC(=O)COc1cccc(Cn2c([C@@H]3CCOC3)nnc2N2CCC(C(N)=O)CC2)c1	1505338079	AXDCLZNJRJENMJ-MRXNPFEDSA-N	428.493	0.396	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nnnn1-c1ccccc1	1301142	WXLVSTYTWXLHIA-UHFFFAOYSA-N	449.294	0.954	0	40	ICAB	
CCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1	6195044	YQOVMOJFAVHUKL-OLZOCXBDSA-N	448.501	0.907	0	40	ICAB	
CCn1c(C)cc2c(c1=O)[C@]1(C(=O)N(CC(=O)O)c3ccccc31)C(C(=O)OC)=C(N)O2	9186423	OLEYYYAGGPGZSJ-QFIPXVFZSA-N	439.424	0.630	0	40	ICAB	
C[C@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1	9519061	LVBLEGBADXDDHB-JTQLQIEISA-N	447.293	0.932	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccccc2N2CCOCC2)n(C)c1=O	9715145	IIDHSBZWABIAMM-UHFFFAOYSA-N	426.477	0.689	0	40	ICAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9716194	BWCRCRCOTBXKBA-UHFFFAOYSA-N	444.469	0.349	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12	13424747	SGEWCQFRYRRZDC-SFWRJULSSA-N	432.381	0.092	0	40	ICAB	
CCn1c(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1	24829139	FYXMFVYHBHXIJM-CQSZACIVSA-N	429.568	0.405	0	40	ICAB	
O=C(CCN1C[C@@H](O)[C@H](N2CCCC2)C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	72308551	DAJLFANXTYIXFR-WOJBJXKFSA-N	436.578	0.941	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1	95475476	JUPDMYVKJPXHNZ-GXSJLCMTSA-N	441.307	0.982	0	40	ICAB	
O=C(c1ccccc1OC(F)F)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2	2332243139	LVKJQYLZSYSQGB-AWEZNQCLSA-N	446.472	0.628	0	40	ICAB	
COc1ccccc1C1=NO[C@H](Cn2c(N(C)CCO)nc3c2c(=O)n(C)c(=O)n3C)C1	1273754	ZDPQSMPZLHZIPO-ZDUSSCGKSA-N	442.476	0.064	0	40	ICAB	
CC(=O)N[C@@H](CC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)c1ccccc1	9384518	QDHUHZOTQWYEFI-INIZCTEOSA-N	444.488	0.779	0	40	ICAB	
CCc1cccc(OC[C@H](O)Cn2c(NCCCOC)nc3c2c(=O)[nH]c(=O)n3C)c1	10385253	DLHXSPKJZRKNJR-OAHLLOKOSA-N	431.493	0.874	0	40	ICAB	
CCCn1c(N)c(C(=O)CN(CC)CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)[nH]c1=O	13017858	JFOSTJCPGVTJLY-UHFFFAOYSA-N	445.476	0.443	0	40	ICAB	
CCn1c(=O)c2ccccc2n(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1=O	13992271	CVYXORNFRXNVQO-UHFFFAOYSA-N	430.486	0.189	0	40	ICAB	
CCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@@H]3C1=O	19527006	SMLDDWHDCGOXMO-PEOGOYOCSA-N	437.500	0.382	0	40	ICAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	20032494	YCACBIBYSNKOIL-UHFFFAOYSA-N	441.531	0.718	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	23990115	ZIMVAOOUKNMIHJ-QGZVFWFLSA-N	441.575	0.416	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(Cn2nnn(-c3cccs3)c2=O)CC1	35392637	CTDOQXHRUWQRPP-UHFFFAOYSA-N	425.496	0.059	0	40	ICAB	
O=C(NCCN1CCCS1(=O)=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1	58159329	IBWUGKXDGMNTCI-UHFFFAOYSA-N	433.527	0.766	0	40	ICAB	
O=C(CNC(=O)c1ccc(Br)o1)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	71892618	RDSIHMZOADHWBR-NEPJUHHUSA-N	448.339	0.540	0	40	ICAB	
CCOC(=O)C1=C(CN2CCN(CCO)C(=O)C2)NC(=O)N[C@@H]1c1ccc(Cl)cc1	72308794	CGEWQZKWXOSFCT-GOSISDBHSA-N	436.896	0.648	0	40	ICAB	
C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2	72327999	OTQMMLRWYGRTPG-CKNLXJGOSA-N	434.518	0.243	0	40	ICAB	
COc1cc(F)ccc1-c1ccc(=O)n(CN2CCN(S(=O)(=O)N(C)C)CC2)n1	79480983	WLFDHTDBBRRAFH-UHFFFAOYSA-N	425.486	0.440	0	40	ICAB	
CC(C)N(C[C@@H]1CCCN(C(=O)C2=NN(C)C(=O)CC2)C1)C(=O)C1=NN(C)C(=O)CC1	95979884	DHSAQVXHEOJFIM-OAHLLOKOSA-N	432.525	0.678	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c(=O)[nH]c1=O	96320559	BBSIGOJYDKAKAA-OKILXGFUSA-N	449.508	0.074	0	40	ICAB	
CCCCn1c(N)c(N(CC)C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c(=O)[nH]c1=O	102948953	ZBMNIVNITXLGGC-OKILXGFUSA-N	433.509	0.837	0	40	ICAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O	217643033	ICOXVXDTTNPHQX-MELADBBJSA-N	430.461	0.202	0	40	ICAB	
O=c1[nH]c2ccc(S(=O)(=O)N(CCO)C[C@H](O)Cn3ccc4ccccc43)cc2[nH]1	257316873	VHJCXPUVBBRZPE-OAHLLOKOSA-N	430.486	0.855	0	40	ICAB	
CN1CCC(Cc2ccccc2)(C(=O)N2C[C@H](O)[C@@H](n3cc(F)c(O)nc3=O)C2)CC1	257325755	WUGPHWXCEAUBPC-ROUUACIJSA-N	430.480	0.787	0	40	ICAB	
O=C(O)CCCC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@@H](n2ccc(O)nc2=O)[C@@H]1O	257329368	XJRZSUVLCSWPSN-LVNJIZSUSA-N	445.472	0.515	0	40	ICAB	
O=C(O)COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1I	408587733	AEBYCRWFVMWBQC-RUDMXATFSA-N	446.153	0.732	0	40	ICAB	
Cc1cc(=O)c(O)c(C2(CC(=O)NC3CCC4(CC3)NC(=O)NC4=O)CCOCC2)o1	1547139126	HPWBEYJSTRCDOA-UHFFFAOYSA-N	433.461	0.729	0	40	ICAB	biogenic
O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NCCN1Cc2ccccc2OCC1=O	1651694194	CCQNDJRDRVASSH-UHFFFAOYSA-N	434.452	0.795	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1	8844372	MGJLSBDCWOSMHL-SSXICUSMSA-N	430.409	0.647	0	40	ICAB	endogenous,in-man
COc1ccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(N)(=O)=O	9222094	CUCBVZNXNKCAFA-UHFFFAOYSA-N	432.414	0.375	0	40	ICAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCOCC1	12851810	FJIQYLNTMLVNOB-CQSZACIVSA-N	442.490	0.307	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	12920214	DXEANJLLNANKGG-OLZOCXBDSA-N	436.939	0.714	0	40	ICAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	13688778	KLLQDHYDLBURFF-HDICACEKSA-N	447.513	0.987	0	40	ICAB	
CCOC(=O)C1=C(CN(C)CC(=O)NCCOC)NC(=O)N[C@@H]1c1ccc(OC)cc1	21672714	MSRZCPQMWVYZEE-LJQANCHMSA-N	434.493	0.561	0	40	ICAB	
CCC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1	24747220	OIGHYXIXFPJBEW-NVXWUHKLSA-N	433.461	0.188	0	40	ICAB	
O=C(CCN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(Cn2cncn2)cc1	72403354	IWXYHEJQMRUDAM-UHFFFAOYSA-N	425.537	0.895	0	40	ICAB	
COc1nc(CNC(=O)c2ccccc2S(=O)(=O)C(F)F)nc(N2CCOCC2)n1	575608519	UZOWNVHDHQEUEL-UHFFFAOYSA-N	443.432	0.643	0	40	ICAB	
CC(=O)NCC(=O)N1CCc2cc(C(=O)N[C@@H]3C[C@H](C)N(c4cnn(C)c4)C3=O)ccc21	608231657	HDLLIUJCQCYDBX-SCLBCKFNSA-N	438.488	0.369	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12	8035295	SGEWCQFRYRRZDC-RHFVWNJJSA-N	432.381	0.092	0	40	ICAB	
CCOC(=O)C1=C(N)N(c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)C1	9438664	PBPKOFNBQXOQIN-UHFFFAOYSA-N	429.882	0.831	0	40	ICAB	
O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)N[C@H]1CCS(=O)(=O)C1	9510013	LDVMGQIHEPYHJY-AWEZNQCLSA-N	441.465	0.846	0	40	ICAB	
CCCOC(=O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1	10386319	XAHNVAMVRUTDNG-ZDUSSCGKSA-N	431.449	0.228	0	40	ICAB	
Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	11758173	MBPXSXWQHNRQBF-UHFFFAOYSA-N	445.476	0.784	0	40	ICAB	
C=CC(=O)N(C)CC(=O)N1CCNC(=O)[C@@H]1c1ccc(I)cc1	1653120166	GJUUMDHODVHECQ-HNNXBMFYSA-N	427.242	0.935	0	40	ICAB	
COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)N4CCOCC4)C3)c2F)cc1	1775974389	PSZCSGYMVGROFX-UHFFFAOYSA-N	437.497	0.989	0	40	ICAB	
COC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2OC)n(C)c1=O	9519209	FODKYWQNFGYDTJ-UHFFFAOYSA-N	429.433	0.629	0	40	ICAB	
COc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	11666642	OFUWGCQDMVDLIR-XCTOGPPJSA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
COc1cc(CN(C)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)ccc1OC(F)F	12551567	HOXKRBXUODWTDI-UHFFFAOYSA-N	437.403	0.702	0	40	ICAB	
COC(=O)CCNS(=O)(=O)c1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1	13020278	HGAUQQBKHCCJGU-UHFFFAOYSA-N	445.457	0.272	0	40	ICAB	
C[C@@H]1CCCN(CC(=O)NCCc2nc(N3CCOCC3)ncc2C(=O)N2CCCC2)C1	19697814	NVBFOWBSCHVWDR-GOSISDBHSA-N	444.580	0.940	0	40	ICAB	
Cc1cccc(NC(=O)CN2CCN(CC(=O)N(C)CC(=O)N3CCOCC3)CC2)c1C	22799054	ACNVSEIQARLULL-UHFFFAOYSA-N	445.564	0.177	0	40	ICAB	
O=C(Cn1cnc2c(ncn2[C@H]2CCS(=O)(=O)C2)c1=O)NCc1ccccc1Cl	41104926	USFBFRQXIVMCTH-ZDUSSCGKSA-N	435.893	0.922	0	40	ICAB	
C[C@H](NC(=O)CCN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)c1ccccc1	48236945	LFVQLALAWAPTHB-HNNXBMFYSA-N	434.518	0.952	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCCC[C@@H]2CNC(=O)Nc2ccccc2)c(=O)n(C)c1=O	58230511	KMAIVUCQMJULHW-OAHLLOKOSA-N	435.506	0.449	0	40	ICAB	
CN(C)S(=O)(=O)N1CCN(Cc2c(O)c(=O)cc(CN3CCCCC3)n2C)CC1	95476363	TWTSTSJNJQOLNY-UHFFFAOYSA-N	427.571	0.001	0	40	ICAB	
CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)S(=O)(=O)N2CCOCC2)CC1	257212074	CBVFFCVNCTYKQX-PCCBWWKXSA-N	439.578	0.873	0	40	ICAB	
O=C(NCc1cn(-c2cccnc2)nn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	575618401	MSFILUHICBUADD-UHFFFAOYSA-N	428.474	0.613	0	40	ICAB	
CC(C)CC(=O)N1CCN(C(=O)c2cccn2C)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586604	WMLUOZIZGPTZNG-QKNQBKEWSA-N	439.553	0.235	0	40	ICAB	
Cc1nc(C)c(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)s1	2037977873	SNIGNNYMNHGHOJ-RJZRQDKASA-N	436.490	0.912	0	40	ICAB	
COC[C@H](O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1	9047624	AGJUTWSSEFQBHS-DOTOQJQBSA-N	439.534	0.338	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(S)nc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O	22048512	BZOOEMDKUJHUEP-JDTTZNEISA-N	425.423	0.021	0	40	ICAB	in-vitro
O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)NCc3ccncc3)c2)C1	31772806	QZUAWHOYOJYLSL-MRXNPFEDSA-N	430.529	0.521	0	40	ICAB	
Cc1cc(NC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)n([C@H]2CCS(=O)(=O)C2)n1	48310575	ZTAAXTGBYJDEDU-ZDUSSCGKSA-N	443.485	0.761	0	40	ICAB	
C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2nnc3n2CCCCC3)CC1	65625508	XVAATRCNAGCEQB-IAGOWNOFSA-N	438.598	0.156	0	40	ICAB	
CCCCS(=O)(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	79060877	WKXUUQIIGFEXHH-UHFFFAOYSA-N	425.573	0.683	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	101361109	QNSWCCCHTNXZTQ-PZTGFMGMSA-N	429.381	0.877	0	40	ICAB	
O=S(=O)(N1CCOCC1)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	1775972514	ITRZOAGHOSYHHO-UHFFFAOYSA-N	435.432	0.232	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)C2CCCCC2)cc1	8774300	FFCNIIMALVFATJ-UHFFFAOYSA-N	439.490	0.690	0	40	ICAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C	9224078	ZHZCISXXTGNCHM-OAHLLOKOSA-N	441.488	0.902	0	40	ICAB	
Cc1cccc(N2CCN(C(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)CC2)c1	9655275	SUTDAQHQGMVXKD-UHFFFAOYSA-N	430.896	0.744	0	40	ICAB	
COC(=O)C1CCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)CC1	11905977	XKJBBMZURZCFLU-UHFFFAOYSA-N	430.504	0.635	0	40	ICAB	
NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12780401	DYNDPHFCEXLMKF-PXNSSMCTSA-N	438.484	0.777	0	40	ICAB	
Cc1nccn1-c1cc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)ccn1	48313218	ZHJRWIGWMFFDNA-UHFFFAOYSA-N	430.490	0.855	0	40	ICAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3O)nc12	77286795	LTNJUPYNXDNXBO-UHFFFAOYSA-N	446.533	0.918	0	40	ICAB	in-vitro
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2cccs2)CC1	3459367	SZYMUXFLAYVIMM-UHFFFAOYSA-N	434.499	0.284	0	40	ICAB	
O=C(COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1)Nc1nccs1	9582205	YTUJTEUKLIHBRX-DGCLKSJQSA-N	429.451	0.588	0	40	ICAB	
C[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12870378	PHDGWBXFBFULIS-LLVKDONJSA-N	431.426	0.500	0	40	ICAB	
COc1ccc2c(c1)O[C@@]1(CCC(=O)N(CC(=O)NC[C@H]3CCCO3)CC1)CNC2=O	19562782	OKLVNMOLNLEKTR-OPAMFIHVSA-N	431.489	0.864	0	40	ICAB	
O=c1[nH]c2cc(Br)c(S(=O)(=O)N3CCN([C@H]4CCOC4)CC3)cc2[nH]1	89764970	FQLBGMLEOFMNLN-JTQLQIEISA-N	431.312	0.714	0	40	ICAB	
Cc1nc2cc([C@H]3CCCN(C(=O)CN(C)[C@H]4CCS(=O)(=O)C4)C3)nn2c(O)c1C	247980405	JKEMYYGGYACEOA-HOTGVXAUSA-N	435.550	0.877	0	40	ICAB	
O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1C[C@@H](O)[C@H](n2cc(F)c(O)nc2=O)C1	257329350	XJNMDKBEQPWOCG-CHWSQXEVSA-N	441.341	0.901	0	40	ICAB	
O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)[C@@H]1c1ccccc1Br	503908324	HWTSKLPOTVDLRV-OAHLLOKOSA-N	431.250	0.353	0	40	ICAB	
Cn1c(NC(=O)Cn2c(=S)sc3nnc(C(C)(C)C)c(=O)n32)cc(=O)n(C)c1=O	16778223	XGKRWYYZAXWIBQ-UHFFFAOYSA-N	437.507	0.016	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc(Cl)c(C)n3)[C@@H]2SC1	19637231	OPRDUUDHDNBZRG-CVKUXFQVSA-N	442.881	0.708	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)C1	31811226	DYDVOMCBBZHTHK-NVXWUHKLSA-N	446.529	0.966	0	40	ICAB	
CCOc1ccc(NC(=O)Cn2c(=O)ncc3c2cnn3[C@H]2CCS(=O)(=O)C2)cc1	32642442	WYXBOFGCKVGSKK-AWEZNQCLSA-N	431.474	0.990	0	40	ICAB	
Cn1nc2c(cc1=O)C[C@@H](NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2	244986245	JMIPZKWLTHUIRF-INIZCTEOSA-N	432.502	0.089	0	40	ICAB	
CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)c4ccccc4)CC3)nc2)CC1	9119427	LHTZXZRGWUCQCJ-UHFFFAOYSA-N	429.546	0.980	0	40	ICAB	
CC(C)Cn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCOCC1	9870836	WKMODKPMMAWEEQ-UHFFFAOYSA-N	449.537	0.513	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCN(C)C)c(C)c1	12080653	GDDCDHGLJABIGR-QGZVFWFLSA-N	440.566	0.143	0	40	ICAB	
CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(S(N)(=O)=O)cc1	20030863	RCCDFSDCINAVTP-UHFFFAOYSA-N	425.532	0.455	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1	22921755	KQHQEPRENVGZQB-UHFFFAOYSA-N	437.566	0.115	0	40	ICAB	
O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21	36358630	HCRVMOPEPCCSFT-KUHUBIRLSA-N	435.502	0.656	0	40	ICAB	
COc1ccnc(N2CCN(C(=O)Cn3c(CS(C)(=O)=O)nc4ccccc43)CC2)n1	40158069	FQPTTXKZSSFOAL-UHFFFAOYSA-N	444.517	0.728	0	40	ICAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)NC[C@@H]2CCCO2)CC1	56938867	BDEDVZKBOLEXCY-MSOLQXFVSA-N	439.582	0.277	0	40	ICAB	
C[C@H](C(=O)NCCn1nc(-n2cncn2)ccc1=O)n1nc(-c2cccs2)ccc1=O	96097948	JIPVBDUWEXFXTI-CYBMUJFWSA-N	438.473	0.487	0	40	ICAB	
COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O	247848809	NUZGAAJRLNCEEO-MNFOOTCESA-N	434.880	0.362	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@H](CO)[C@@H](O)[C@@H]1O	253475960	AXRUKOYBSKRHCP-YDHGKVIJSA-N	440.257	0.484	0	40	ICAB	
COc1cc(CN2CC[C@@](O)(CN3CCN(C)CC3)C2)ccc1OCCN1CCOCC1	585273923	SYIVDPRCLZFIRK-XMMPIXPASA-N	448.608	0.590	0	40	ICAB	
C[C@]1(C(N)=O)CCN(c2nnc(C(=O)N3CCCC3)n2CC2CCS(=O)(=O)CC2)C1	1541994618	YTQXDDNYDXRGEP-IBGZPJMESA-N	438.554	0.041	0	40	ICAB	
COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)Cn2ccccc2=O)C1	1614973557	YTMFIVLEZLFIBL-NRFANRHFSA-N	428.493	0.071	0	40	ICAB	
NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@]3(CO2)CN(Cc2ncc(C(F)(F)F)[nH]2)CCO3)C1	2056226218	NFPJXLFSLAKOJQ-FHSNZYRGSA-N	445.442	0.512	0	40	ICAB	
O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1	9789180	VRSLLGOEJGQRSC-UHFFFAOYSA-N	431.474	0.928	0	40	ICAB	
Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1CCC2(CC1)OCCO2	11904034	HFCCLZZIFIACNP-UHFFFAOYSA-N	430.504	0.589	0	40	ICAB	
O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CCN(c2ccccn2)CC1	13121294	LWJQEVIEWVXJJA-AWEZNQCLSA-N	437.547	0.883	0	40	ICAB	
CC(C)NC(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3NC(=O)CN3CCC[C@H](O)C3)[C@@]21C	19450043	DAWQAFWGMVULDM-GFBHRSBTSA-N	441.532	0.693	0	40	ICAB	
COC(=O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1	24367591	JUJMYHZIQPBJKP-UHFFFAOYSA-N	445.563	0.900	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nc4nc(N)nn4c3C)CC2)s1	25778146	FWLQQIOXJJHPHY-UHFFFAOYSA-N	449.562	0.769	0	40	ICAB	
COC(=O)[C@H]1O[C@@H](Oc2ccccc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	44135740	CJFNUELDBAZYIO-YTGMWSOZSA-N	425.390	0.341	0	40	ICAB	in-vitro
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC2)cc1	102317636	DCCYOADLFGCJKH-XAMWDVODSA-N	443.525	0.635	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)CCCCN)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O	257322561	WGMMZFQGEQOHQX-KSSFIOAISA-N	428.917	0.805	0	40	ICAB	
CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	12756981	SZRJLLXFWNRLBO-CZUORRHYSA-N	449.485	0.925	0	40	ICAB	
COc1ccc(OCCCN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1	14199518	FNBHTIAHPXAUKQ-UHFFFAOYSA-N	436.534	0.908	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1	23683059	JMPSSRJXZPTUHU-QFBILLFUSA-N	439.559	0.982	0	40	ICAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	260716905	GXWRHXLUWWKCHJ-WMLDXEAASA-N	429.514	0.729	0	40	ICAB	
C[C@@]1(O)CC2(CCN(C(=O)CCCCN)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21	585286937	YDRUGEUYCJYMRF-BFUOFWGJSA-N	432.529	0.193	0	40	ICAB	
O=C1CCCN1C[C@H](O)CN1CCCC2(CCCN(C[C@@H](O)CN3CCCC3=O)C2)C1	685593202	OCYVYNRIBUUEMX-VJOPYQGCSA-N	436.597	0.131	0	40	ICAB	
COc1cc(=O)n(-c2ccccc2)nc1C(=O)N(C)C1CN(c2ccc3nnc(C)n3n2)C1	1565523457	PPCFXDNCDIQESV-UHFFFAOYSA-N	446.471	0.948	0	40	ICAB	
O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	9466937	RCUSDDKCIVYFHT-UHFFFAOYSA-N	448.545	0.915	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCN(C)C)c(C)c1	12080652	GDDCDHGLJABIGR-KRWDZBQOSA-N	440.566	0.143	0	40	ICAB	
CCN1CCN(C(=O)[C@H]2C[C@@H](c3ccc(OC)c(OC)c3)NS(=O)(=O)N2C)CC1	12129948	GWNXMRJDTDYHGE-JKSUJKDBSA-N	426.539	0.448	0	40	ICAB	
O=C(NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F)C(=O)NC1CCCC1	12140246	IXCNLQGWHHENTD-INIZCTEOSA-N	431.461	0.877	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2c(nc([C@@H]3CCCN3C(=O)Cc3ccccc3)[nH]c2=O)C1	19583818	ATJUQEDBEZZCNP-SFHVURJKSA-N	445.545	0.841	0	40	ICAB	
COc1cn(CC(=O)Nc2ccc(C(N)=O)cc2)c(CN2CCN(C(C)=O)CC2)cc1=O	22698565	VPOTYHMUSZWUOU-UHFFFAOYSA-N	441.488	0.259	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)COC(=O)CN2C(=O)C(=O)c3cc(CC)ccc32)CC1	32936304	TWGNAWFWASRCJU-UHFFFAOYSA-N	431.445	0.622	0	40	ICAB	
O=C(CN1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1cccc(F)c1	36384042	AGEAQUGQDJEZTC-UHFFFAOYSA-N	431.468	0.773	0	40	ICAB	
C[C@@H](C(N)=O)N1CCN([C@@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)CC1	72308112	GLIIYJPJPQNZJB-RYUDHWBXSA-N	427.427	0.870	0	40	ICAB	
COc1ncccc1CNC(=O)C(=O)Nc1ccc(OCCN2CCN(C)CC2)cc1	89382704	AIPAAAVLZQYODU-UHFFFAOYSA-N	427.505	0.971	0	40	ICAB	
CCOCC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1	643913387	UZJNDLFVQOFIRP-KCZVDYSFSA-N	446.585	0.664	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCCN(c3ccc4nnc(-c5ccncc5)n4n3)CC2)cn1	1775973882	IYBLXWMWSZZMNH-UHFFFAOYSA-N	439.505	0.821	0	40	ICAB	
O=c1c2ccccc2n(C[C@H](O)CN2CCCCC2)c(=O)n1C[C@H](O)CN1CCCCC1	1283146	MPZYJOFPYJMYMD-WOJBJXKFSA-N	444.576	0.857	0	40	ICAB	
CCOC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(C)OC(N)=C2C(=O)OC)c2ccccc21	1321811	LISFLLKRORPXDA-NRFANRHFSA-N	430.413	0.655	0	40	ICAB	biogenic
Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1	6528251	ATAVTGHIDLFCNB-UHFFFAOYSA-N	440.529	0.777	0	40	ICAB	
NC(=O)c1ccsc1NC(=O)CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	9209139	YJEXSMRXLNVVMF-MRXNPFEDSA-N	430.486	0.912	0	40	ICAB	
COc1cccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccccc2)c1	9576720	FAZKWUCPNRIWEW-LJQANCHMSA-N	447.513	0.865	0	40	ICAB	
COC(=O)c1ccc(CNC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1	12938292	RUVOZGQVRBAEGJ-IRXDYDNUSA-N	428.441	0.974	0	40	ICAB	
CC[C@@H](C(=O)Nc1cc(C)on1)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	32825375	XSUIPRPCDFEWSE-XHSDSOJGSA-N	429.543	0.672	0	40	ICAB	
CCN1C(=O)C[C@H](N2CCC(C3CCN(S(=O)(=O)N4CCCC4)CC3)CC2)C1=O	100237997	GNESNGOWWPNSGP-SFHVURJKSA-N	426.583	0.898	0	40	ICAB	
COCC(=O)N1C[C@H](CC(C)C)N(C(C)=O)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1	643585986	KXSKRKZIEISVHC-QEUVDIPISA-N	432.558	0.272	0	40	ICAB	
Cc1cn([C@@H]2CO[C@H](CNC(=O)CCn3nccc3C)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O	1615121903	OMOFIKLQNBAUPY-XYVMCAHJSA-N	447.492	0.429	0	40	ICAB	
NC(=O)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	2651380	FSKGJWLFKSCCRI-UHFFFAOYSA-N	435.414	0.610	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)c2cc(C3CC3)n([C@H]3CCS(=O)(=O)C3)n2)cc1	12229890	HJLWYQRYXPIEJY-AWEZNQCLSA-N	438.531	0.698	0	40	ICAB	
CC(=O)N1Cc2ccccc2O[C@]2(CCCN(C(=O)CN[C@@H]3CCS(=O)(=O)C3)C2)C1	19019710	XMMPYLMXSGVVPB-NQIIRXRSSA-N	435.546	0.565	0	40	ICAB	
Cn1c([C@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)Nc2ccc3c(c2)OCO3)c1=O	23141134	OAVULDJVVXNBGF-LBPRGKRZSA-N	437.478	0.088	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCCC2)cc1C	58313028	BBOHCUFXBOSMJK-QZTJIDSGSA-N	443.591	0.349	0	40	ICAB	
COc1cc2ncn(CCCC(=O)NCCN3C(=O)CCCC3=O)c(=O)c2cc1OC	72305416	SYTQAPDSNSVEMA-UHFFFAOYSA-N	430.461	0.849	0	40	ICAB	
Cn1cc(CCC(=O)N2CC(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cn1	72306691	DIOJMWLSPHLADD-UHFFFAOYSA-N	441.554	0.446	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)c1	238866966	LZPPRYDOGWXGDW-UHFFFAOYSA-N	444.535	0.523	0	40	ICAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NC[C@H]1CCCO1	9519778	CKKOYUDURUFNLN-MRXNPFEDSA-N	449.529	0.569	0	40	ICAB	
CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCS(=O)(=O)C1	9882629	PDVKIRQKAYJWPD-QGZVFWFLSA-N	444.575	0.993	0	40	ICAB	
CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21	12882208	QYBUYEYWGLADLV-UHFFFAOYSA-N	444.513	0.834	0	40	ICAB	
NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	16021007	IVMQJJIHDGUVPT-QYUDBREXSA-N	436.443	0.664	0	40	ICAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	24689964	XSTZIHNIEFDPCL-MRXNPFEDSA-N	445.563	0.251	0	40	ICAB	
CCCCC[C@@H](CC)O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O	225406881	HJZCGHZALIXXSA-ORRYKLKDSA-N	436.498	0.329	0	40	ICAB	biogenic,in-vitro
CCn1ncc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c1C(=O)Nc1cnn(C)c1C	2806943	AKQXXKPWJDYMMQ-CYBMUJFWSA-N	437.526	0.807	0	40	ICAB	
O=C(NCc1cccs1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1	3027766	VMPMUWDMXTUNEJ-ZDUSSCGKSA-N	429.545	0.979	0	40	ICAB	
COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccc(C(=O)OC)cc1	8748612	OZRUBCOIQLOOFJ-HNNXBMFYSA-N	431.397	0.803	0	40	ICAB	
CCCn1c(N)c(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)c(=O)[nH]c1=O	8988111	HMGGHSQKHQKQHG-FQEVSTJZSA-N	444.469	0.884	0	40	ICAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2c(c1)OCO2	12882593	VRGARXAXDLBWRG-UHFFFAOYSA-N	449.460	0.817	0	40	ICAB	
COC(=O)[C@]1(NC(=O)c2ccccc2)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16321683	QKUUEGXOHJZDGX-PFRQMTDMSA-N	437.401	0.111	0	40	ICAB	
Cc1ccc(NC(=O)C(=O)NCC2CCN(S(C)(=O)=O)CC2)cc1N1CCCC1=O	49522841	LFQKUTANCVFQOJ-UHFFFAOYSA-N	436.534	0.848	0	40	ICAB	
CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	58179388	QOVJIBUEXAHBJC-QFIPXVFZSA-N	442.516	0.190	0	40	ICAB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3cnccn3)CC2)c1	72308263	DBGALDSTAKUBFF-UHFFFAOYSA-N	431.518	0.644	0	40	ICAB	
O=C(CCN1C[C@H](N2CCCC2)[C@H](O)C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	72308550	DAJLFANXTYIXFR-VQTJNVASSA-N	436.578	0.941	0	40	ICAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	225828676	WLPJJOSLZYDBIW-XXSPCDMZSA-N	432.907	0.889	0	40	ICAB	
O=C(C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@@H](CO)Cc1ccccc1	504632262	YXTSJNODMUGPAQ-IAGOWNOFSA-N	425.441	0.946	0	40	ICAB	biogenic
CC(=O)N1CCN(Cc2cc[nH]n2)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	2037971331	MMQSUQIZJVOYLM-YPAWHYETSA-N	438.569	0.800	0	40	ICAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	13012487	UTKBMCIAPXVRIH-SFHVURJKSA-N	445.497	0.321	0	40	ICAB	
Cc1n[nH]cc1C(=O)N1CCC(c2nc(N3CCN(C)CC3)ncc2S(C)(=O)=O)CC1	19582293	JOBAZLRJNZSZFY-UHFFFAOYSA-N	447.565	0.683	0	40	ICAB	
CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)C2)CC1	20646822	UCICTUJZBQAPBA-KRWDZBQOSA-N	434.562	0.988	0	40	ICAB	
O=C(Nc1cccnc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	25065528	UOHPOQAXNBIVJD-UHFFFAOYSA-N	432.506	0.852	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)N(CCc3cccc(F)c3)C2=O)CC1	96231211	IGVOPOICLOFSTB-INIZCTEOSA-N	440.497	0.173	0	40	ICAB	
CC(=O)N1CCN(Cc2cn[nH]c2)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	2037971352	TWOJBGMQLLKDNL-YPAWHYETSA-N	438.569	0.800	0	40	ICAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3nccs3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242271	XYBXYXMJDOQAAX-JYJNAYRXSA-N	434.566	0.531	0	40	ICAB	
COC(CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)OC	10219798	RGXBFHJZUHITPX-UHFFFAOYSA-N	426.426	0.113	0	40	ICAB	
CNS(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)n(C)c1	12751575	XOIGFJRKSZTGES-UHFFFAOYSA-N	430.508	0.444	0	40	ICAB	
CC[C@@]1(C)NC(=O)N(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)C1=O	18976913	SXTZTDPSPLTOPO-OAQYLSRUSA-N	448.451	0.973	0	40	ICAB	
CCNC(=O)CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccc(OC)cc23)CC1	36358687	RLKSYKGQJAEVTK-HXUWFJFHSA-N	432.477	0.614	0	40	ICAB	
O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCCN1CCCC1=O	36593450	MBCCZOFUTIAQSN-OAHLLOKOSA-N	430.461	0.949	0	40	ICAB	
CCOC(=O)C1CCN(C(=O)CN(C)C(=O)Cn2nc(C)c3ccccc3c2=O)CC1	58367624	DIJXPKAULZKYLU-UHFFFAOYSA-N	428.489	0.965	0	40	ICAB	
CC(C)OCCOC[C@@H](O)CN(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O	78987041	MDFABPAEKZGINR-UWJYYQICSA-N	439.484	0.854	0	40	ICAB	
COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H]([C@@](C)(O)CO)O4	253396748	FAHHHDIOEBPGCF-JFSTXAPLSA-N	444.436	0.975	0	40	ICAB	biogenic,in-vitro
C[C@@H](Cn1cncn1)NC(=O)C(=O)N[C@H](C)CC(=O)Nc1cccc(N2CCCC2)c1	552828295	IXQVNVHEOBLCLI-CVEARBPZSA-N	427.509	0.917	0	40	ICAB	
CNC(=O)[C@H]1CN(CC2(O)CCN(c3cccc(C)c3)CC2)CCN(S(C)(=O)=O)C1	585283946	PTAGMXYEMPPSTD-SFHVURJKSA-N	438.594	0.266	0	40	ICAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3277233	YMCAPNPBZZMFPX-UHFFFAOYSA-N	436.490	0.511	0	40	ICAB	
CCOC(=O)c1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)cc1	9713065	GXZCVRSCUVKHNG-UHFFFAOYSA-N	438.444	0.417	0	40	ICAB	
NS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1	12622652	JGZCXYWNCUPAEB-UHFFFAOYSA-N	440.503	0.011	0	40	ICAB	
COc1ccc(CNC(=O)Cn2c(Br)nc3c(=O)n(C)c(=O)n(C)c32)cc1	14086065	KSZGBMGFFMHLOL-UHFFFAOYSA-N	436.266	0.521	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)O[C@@H](C)C(N)=O)CC2)c(C)c1	14200765	FZAIQXGNKODJHG-INIZCTEOSA-N	439.534	0.642	0	40	ICAB	
C[C@@H](CNC(=O)[C@@H](C)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2)n1cncn1	19456417	KVAZPXOVQRLJKE-PDSXEYIOSA-N	425.493	0.908	0	40	ICAB	
C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)C[C@H](C)O1	20235339	SSOMQUBUEDPIBI-GJZGRUSLSA-N	425.489	0.926	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2CCCOc1ccccc1	23109743	LGHJICDKETYCII-UHFFFAOYSA-N	428.493	0.007	0	40	ICAB	
COC(=O)N(C)Cc1ccc(NC(=O)C(=O)Nc2cnn(CCN3CCOCC3)c2)cc1	83862567	VUDRQOJBNUBZQX-UHFFFAOYSA-N	444.492	0.991	0	40	ICAB	
O=C1COc2cc(S(=O)(=O)N3CCN(c4ncnc5n[nH]cc45)CC3)c(Cl)cc2N1	643859934	VEAYYRWLCLLWTJ-UHFFFAOYSA-N	449.880	0.848	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)CC1	886861	IXSFZRBZSXVBNZ-UHFFFAOYSA-N	429.495	0.771	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCC(C)C)cc1C	3027740	NDYSKQDMLUMEBD-QGZVFWFLSA-N	427.523	0.629	0	40	ICAB	
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)N4CCOCC4)CO[C@H]23)c1	4147660	PQEWSAAQUCGUMZ-WNRNVDISSA-N	445.480	0.281	0	40	ICAB	biogenic,in-vitro
CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	6194870	LROHFNQAWGWBGP-UHFFFAOYSA-N	445.501	0.253	0	40	ICAB	
Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCc4ccccc43)[C@H](O)[C@@H]2O)cc1	8624328	XQTXMVNEJGIUHV-YUVXSKOASA-N	446.525	0.742	0	40	ICAB	biogenic,in-vitro
CCc1cccc(OC[C@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	8994238	ZPGCBCOZNZVLML-MRXNPFEDSA-N	442.520	0.177	0	40	ICAB	
CC(=O)N1CCC2(CC1)NC(=O)N(C1CCN(S(=O)(=O)c3ccccc3)CC1)C2=O	19699470	QLAHBFOSUAHKMY-UHFFFAOYSA-N	434.518	0.773	0	40	ICAB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)C1=O	32837644	COHBLFVEZBIIBP-FQEVSTJZSA-N	434.424	0.298	0	40	ICAB	
CC(C)(C)OC(=O)NCCCC(=O)NC[C@@H]1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	257218731	DEGGNSLCRACVIC-YXAMBPQSSA-N	449.512	0.112	0	40	ICAB	
C[C@]1(O)COC2(CCN(C(=O)CCCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)ncnc21	257221251	DOCUQQBYUKAXTO-DJJJIMSYSA-N	432.481	0.737	0	40	ICAB	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC4CCN(C)CC4)[C@@H](O)[C@H]3O2)cc1	604381519	HFQVITORXYDXOS-XCWFNORRSA-N	433.549	0.671	0	40	ICAB	biogenic,in-vitro
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cccc(O)n2)CCCCOC[C@H](O)[C@@H]1O	643913047	OLEJPTWYWYXNCD-BJLQDIEVSA-N	439.509	0.015	0	40	ICAB	
CC(C)CN(C(=O)COC(=O)Cn1cnc2ccccc2c1=O)[C@@H]1CCS(=O)(=O)C1	3427858	QSISJHAXRRRWHK-OAHLLOKOSA-N	435.502	0.611	0	40	ICAB	
CCOC(=O)C(Cc1c[nH]c2c(N(CCO)CCO)cccc12)(NC(C)=O)C(=O)OCC	4821767	HSELHOSLVXGMDS-UHFFFAOYSA-N	449.504	0.503	0	40	ICAB	
CCN(C(=O)CSc1nnc(N2CCOCC2)n1CC(C)C)[C@@H]1CCS(=O)(=O)C1	13117016	IJLWADFSQGOJLF-OAHLLOKOSA-N	445.611	0.898	0	40	ICAB	
COc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccn3)CC2)cc1	20465610	YDCIVLGBEYIGBY-XMGTWHOFSA-N	442.516	0.131	0	40	ICAB	biogenic,in-vitro
Cn1c(=O)c2cc(C(=O)NCCCN3CCOCC3)n(Cc3ccccc3)c2n(C)c1=O	23135272	OIESNRRSCYFPPT-UHFFFAOYSA-N	439.516	0.539	0	40	ICAB	
O=C1N[C@@]2(CCC(=O)N(CC(=O)N3CCN4CCCC[C@@H]4C3)CC2)Nc2ncccc21	72326282	CDTLXDXFABSPOH-OPAMFIHVSA-N	426.521	0.642	0	40	ICAB	
O=C1NC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Br)OCCO4)C[C@@H]12	95467480	XQMNZXWEIUWFFQ-VIFPVBQESA-N	432.252	0.145	0	40	ICAB	
CCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@@H]3C1=O	100167944	SMLDDWHDCGOXMO-NRVIRDBHSA-N	437.500	0.382	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)cn1	217971841	RIYHZYUTYHUGGH-UHFFFAOYSA-N	434.490	0.925	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1ccsc1	2332242219	SHYANTKESYPUTB-ULQDDVLXSA-N	437.566	0.372	0	40	ICAB	
COc1ccccc1C(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OC[C@@H]1CCCO1	9910639	HMVURUQTYIYXIV-DZGCQCFKSA-N	435.502	0.623	0	40	ICAB	
COC(=O)[C@@H](C)OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	11322867	CKFGZACQHNIUHX-OAHLLOKOSA-N	426.491	0.713	0	40	ICAB	
CCCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	20565741	VXLVXFJCMVYMAA-NFWAQSGPSA-N	449.305	0.845	0	40	ICAB	
CN(C)S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1	25205751	YUIYJHSGXAHARQ-UHFFFAOYSA-N	441.513	0.950	0	40	ICAB	
CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	35375483	AKGKVHNQYDQQTE-XNOVLJCHSA-N	449.305	0.843	0	40	ICAB	
CC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@](O)(COc2cccc(F)c2)C1	585282714	NCFWYPCWZDZFIV-FQEVSTJZSA-N	443.541	0.524	0	40	ICAB	
CN1CCC2(CCCCN(C(=O)c3cccnc3N)CC[C@H](O)[C@H](O)COC2=O)CC1	643580345	CSMTUGPROXYBKM-ZWKOTPCHSA-N	434.537	0.657	0	40	ICAB	
COc1cccc(NC(=O)N2C[C@@H]3OCCS(=O)(=O)N(CC(=O)N(C)C)[C@@H]3C2)c1	1534645963	ZSVNHRQUNUOAEI-CVEARBPZSA-N	426.495	0.030	0	40	ICAB	
CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	3361414	UKMRBMDAHAXLBL-UHFFFAOYSA-N	446.460	0.001	0	40	ICAB	
O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	5885367	RMIMRCQCZZIEDQ-VIPLHTEESA-N	433.848	0.062	0	40	ICAB	
COc1ccc(-c2cc(=O)oc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc23)cc1	11866707	DQIVYFNWBDHNFD-WHCFWRGISA-N	430.409	0.647	0	40	ICAB	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1	12927710	PXNBDARIDKCYNC-OKILXGFUSA-N	441.506	0.445	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(=O)[nH]c1=O	14624793	BBSIGOJYDKAKAA-ZIAGYGMSSA-N	449.508	0.074	0	40	ICAB	
CCN1CCN(CCC(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1	72338832	KNGUBNQWLXUXSD-OAQYLSRUSA-N	435.594	0.983	0	40	ICAB	
COc1ccc(NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1	101169384	JOJWJTQLNWZNRE-GBESFXJTSA-N	439.417	0.992	0	40	ICAB	
COc1ccc(C(=O)NCCSc2nc(C)n[nH]2)cc1S(=O)(=O)N1CCOCC1	222918836	FVOIYUVDGUDSMU-UHFFFAOYSA-N	441.535	0.665	0	40	ICAB	
CC(=O)NC1CCN(C[C@]2(O)CCN(CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)CC1	257340771	ZHMVVBRGJKKSTE-HSZRJFAPSA-N	442.564	0.858	0	40	ICAB	
CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N1CCNC(=O)C1)C2	643575904	QOXQGWPEVQMMCH-UHFFFAOYSA-N	432.521	0.525	0	40	ICAB	
CC(C)Cn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1	9669364	ZRUJSGQRJUJSPK-CQSZACIVSA-N	431.584	0.508	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc1n(-c3ccc(S(N)(=O)=O)cc3)c(-c3ccccc3)cn21	9829536	RXULHKCMQIYAJB-UHFFFAOYSA-N	436.453	0.980	0	40	ICAB	
Cn1cccc1C(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	9884386	JYDVAAXADMRCFH-UHFFFAOYSA-N	439.515	0.987	0	40	ICAB	
Cc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)CCN3C(=O)c4ccccc4S3(=O)=O)C[C@H]21	19576647	KCMMBFURVWSQPT-CJNGLKHVSA-N	442.497	0.801	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)cc1	21231547	ROWOYAWGJCEIAY-OAHLLOKOSA-N	428.467	0.076	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)on3)CC2)cc1C(N)=O	22023689	SAOOAVZTDOUBEE-UHFFFAOYSA-N	443.485	0.926	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)NC(=O)NC1	24764986	LZDUKXYVHYCZJX-GFCCVEGCSA-N	425.463	0.335	0	40	ICAB	
COCCN1CCN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	72326754	AQBSTUCFTFZUJP-GAJHUEQPSA-N	443.548	0.730	0	40	ICAB	
Cc1nc2c3ccccc3nn2c(C)c1CC(=O)N1CCN(S(=O)(=O)N(C)C)CC1	79476210	XGZNSLIZNQFANB-UHFFFAOYSA-N	430.534	0.992	0	40	ICAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1nnc(NC(C)=O)s1	225466408	JCEJJSDIURPHQH-UHFFFAOYSA-N	449.536	0.993	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	35380501	QSVYZBKMSVICER-OAHLLOKOSA-N	447.604	0.233	0	40	ICAB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC1	100773133	JGFMPCUWDPYZNZ-ARILJUKYSA-N	429.514	0.772	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12	247750740	SKXPXFPKMWAWBT-GUAMHLNOSA-N	432.864	0.115	0	40	ICAB	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(nc2-1)CC[C@H](O)[C@H]3CN(C)C	584577191	DEBGLQIKYVLMIP-FAHJTYSBSA-N	425.485	0.879	0	40	ICAB	
Cn1ccnc1CC1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1	585291113	KSTHFBOJGASSAB-CTNGQTDRSA-N	434.562	0.471	0	40	ICAB	
CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N(C)CCC1CCN(C2CCN(C)CC2)CC1	674308699	SBTXWKIKKNQTMN-NRFANRHFSA-N	435.613	0.768	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNS(=O)(=O)CCCOc2ccc3c(c2)OCO3)cc1	12440736	NVVTXQORTPELIQ-UHFFFAOYSA-N	442.515	0.994	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2cccs2)C1	20716478	HVADMJZQGZZADX-LBPRGKRZSA-N	426.520	0.193	0	40	ICAB	
COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	23076658	XFTSPJZVUSNOST-UHFFFAOYSA-N	448.867	0.193	0	40	ICAB	
O=C(NCc1cccnc1N1CCOCC1)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1	96124025	GKDBZBUBPHYPJC-SFHVURJKSA-N	449.519	0.822	0	40	ICAB	
O=C(c1ccc(OCCN2CCCCC2)cc1)N1C[C@H](O)[C@@H](n2ccc(O)nc2=O)C1	257284435	PCRVEENCUYCAJO-OALUTQOASA-N	428.489	0.872	0	40	ICAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(Br)cc1	575425533	ZNNWMMLQXHHJNL-VXGBXAGGSA-N	441.325	0.639	0	40	ICAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NC2CCC2)NC(=O)c2ccccc2OCCNC1=O	643559843	FBUVWOYZYHCREG-VHFSOBRXSA-N	444.532	0.883	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccccc2Cl)C1	8680460	HRVHEMZOTSRPGU-ZDUSSCGKSA-N	440.909	0.742	0	40	ICAB	
COC(=O)c1cc(NC(=O)C[C@@H](C(=O)O)N2CCC(C(N)=O)CC2)cc(C(=O)OC)c1	9939283	UXQNTSRFHMNKII-HNNXBMFYSA-N	435.433	0.239	0	40	ICAB	
COc1ccccc1OCC(=O)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1	12164462	WKQFKDKZYGESJC-UHFFFAOYSA-N	449.533	0.522	0	40	ICAB	
Nc1nc2c(cc1C(=O)Nc1ccc(F)cc1)CN(S(=O)(=O)N1CCOCC1)CC2	19700603	RUJRUBWPDDUNFY-UHFFFAOYSA-N	435.481	0.990	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)[C@@H]2CCCN(C(=O)N(C)C)C2)CC1	40088469	ZKEOGIWIPKLJOG-MRXNPFEDSA-N	441.554	0.908	0	40	ICAB	
O=C(Nc1cccc(C(=O)N2CCOCC2)c1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	40122363	SLTUCFGKBSBGOU-RDJZCZTQSA-N	435.502	0.133	0	40	ICAB	
COc1cc(NC(=O)Cn2cnc3c(ncn3[C@H]3CCS(=O)(=O)C3)c2=O)cc(OC)c1	41104924	TXMPXHHSATZMDU-ZDUSSCGKSA-N	447.473	0.609	0	40	ICAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CN(S(C)(=O)=O)C3)cc2)nc(C)n1	70817496	WAUIXPZTIUVBPI-UHFFFAOYSA-N	439.519	0.724	0	40	ICAB	
CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)[C@H](CNC(=O)OC(C)(C)C)C1	79092391	FPZSAXLYOUSQHQ-OAHLLOKOSA-N	438.550	0.802	0	40	ICAB	
CN1CCN(C(=O)c2ccc(=O)n(C)c2)C[C@@H]1C(=O)Nc1cccc(N2CCCC2=O)c1	257260982	LFHXIHASBLDGLM-LJQANCHMSA-N	437.500	0.907	0	40	ICAB	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C	3636113	IDGSLUSPEUNPMP-GOSISDBHSA-N	435.362	0.672	0	40	ICAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCCO2	8982753	FUAOJXXMZCIVSN-ZDUSSCGKSA-N	432.520	0.162	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3ncc(Cl)c3C)[C@@H]2SC1	9431525	MUMUPZUTYIGMKN-WFASDCNBSA-N	428.854	0.147	0	40	ICAB	
Cc1cc(OCC(=O)N2CCN(CC(=O)NCCN(C)C)CC2)c2c(C)cc(=O)oc2c1	13624023	ZNJQNRCQXBLMIQ-UHFFFAOYSA-N	444.532	0.611	0	40	ICAB	
CSCC[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	14093653	OXDAYXWGTYSZEL-CYBMUJFWSA-N	434.971	0.963	0	40	ICAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnnn2-c2ccc(O)cc2)CC1	15440454	XVHVXSHTLPGQEP-UHFFFAOYSA-N	433.538	0.519	0	40	ICAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)N3CCN(C)CC3)n2C)cc1	19852323	XVHYNJMYTOSCGZ-MRXNPFEDSA-N	448.549	0.153	0	40	ICAB	
Cc1ccc(CNC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	20494764	OSKKRYLRUSXZOT-UHFFFAOYSA-N	444.557	0.734	0	40	ICAB	
NC(=O)CN1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1	32908380	OITRWNSUZVCFRM-INIZCTEOSA-N	428.942	0.559	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1N1CCC2(CC1)OCCO2	36592958	LEEYJXLGDBHSET-QAPCUYQASA-N	445.559	0.782	0	40	ICAB	
CCOC(=O)C1CCN(C(=O)CN(C)C(=O)COC2CN(C(=O)OC(C)(C)C)C2)CC1	72311903	ZCVZNVFZBAXZQB-UHFFFAOYSA-N	441.525	0.882	0	40	ICAB	
CC[C@@H](Cn1c(=O)oc2cccnc21)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O	72324975	ZYCPIYZEHVKUOS-LBPRGKRZSA-N	430.442	0.729	0	40	ICAB	
O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccccc1	20464844	IEBBRWWUQQELMM-CLAROIROSA-N	447.557	0.276	0	40	ICAB	biogenic,in-vitro
Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	30696933	ICDJTMDVFVHQET-UHFFFAOYSA-N	435.525	0.932	0	40	ICAB	
COC(=O)c1cnc(N[C@H](C)CN2CCCC2=O)c(S(=O)(=O)N2CCOCC2)c1	40153863	WZBRIZFJAGWGBQ-CYBMUJFWSA-N	426.495	0.312	0	40	ICAB	
COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(C4CCCC4)C3)C2=O)cc1	225395750	FAQHCNDHARHPKD-MOPGFXCFSA-N	427.501	0.774	0	40	ICAB	biogenic,in-vitro
NC(=O)COc1ccc(S(=O)(=O)N2CCc3nc4ccc(Cl)cn4c(=O)c3C2)cc1	225781894	AWERAAZTPDOMET-UHFFFAOYSA-N	448.888	0.959	0	40	ICAB	
Cc1cc(Br)oc1C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	613623423	MVXPRRSYSUSNPN-UHFFFAOYSA-N	435.344	0.601	0	40	ICAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@H](CNC(=O)c1cccc(=O)n1C)OC2	1565555781	HGRCMRVCTVDXPZ-MRXNPFEDSA-N	435.484	0.920	0	40	ICAB	
Cn1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc2c(=O)n3ccccc3nc21	2917070	YLWZYVXVKIISOC-UHFFFAOYSA-N	425.470	0.806	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc(Cl)c(C)n3)[C@H]2SC1	9431503	OPRDUUDHDNBZRG-JIYNIHLBSA-N	442.881	0.708	0	40	ICAB	
O=C(Cc1cn2ccsc2n1)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	32717448	LVNLIZAFYQBVMC-UHFFFAOYSA-N	434.547	0.602	0	40	ICAB	
COc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1S(=O)(=O)N(C)C	32966994	USFPAFGEGJFRKK-MRXNPFEDSA-N	425.507	0.409	0	40	ICAB	
CCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1c(C(=O)OC)[nH]c2ccc(C)cc12	35361434	CBTOHKVYYAJWHN-OAHLLOKOSA-N	430.461	0.955	0	40	ICAB	biogenic
NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)cc1	49388604	BXUVUFBLEILWHW-UHFFFAOYSA-N	446.485	0.664	0	40	ICAB	
CC(=O)N1CCC(C(=O)N2CCCC[C@@H]2c2ccc3c(=O)n(C)c(=O)n(C)c3n2)CC1	72377314	RQDIZPSKYSBLMM-GOSISDBHSA-N	427.505	0.944	0	40	ICAB	
CC(=O)N1Cc2ccccc2OC2(CCN(C(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)CC2)C1	72394346	QFCNYEOVNWAVGH-LJQANCHMSA-N	449.573	0.908	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3cccnc3)CC2)c1	83927883	SXSOMWTWLORNHI-UHFFFAOYSA-N	448.501	0.362	0	40	ICAB	
OC[C@@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@@H](O)[C@H](O)[C@H]1O	253615057	VGSYCWGXBYZLLE-WQUGBXNNSA-N	446.408	0.204	0	40	ICAB	
COC(CNC(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1)CNC(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1	543330388	PNOWYDRHMQZPJZ-HUUCEWRRSA-N	438.569	0.528	0	40	ICAB	
COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)c1cccs1	3842164	LPGUXGPWJHLZCE-IAGOWNOFSA-N	444.513	0.717	0	40	ICAB	biogenic,in-vitro
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1	9416801	ZJVDIRBVFGOAPS-UHFFFAOYSA-N	428.467	0.752	0	40	ICAB	
O=C(NCc1ccco1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	12140236	HTXHATHTPIMBPP-INIZCTEOSA-N	425.438	0.588	0	40	ICAB	
CC(C)CCN(C(=O)CN1CCOCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13057373	YXLYFERILYPQJV-UHFFFAOYSA-N	429.521	0.878	0	40	ICAB	
COC(=O)CCCNC(=O)CN1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1	36413038	DRCNDNQCMOEBNI-UHFFFAOYSA-N	425.507	0.265	0	40	ICAB	
O=C(Cn1nnn(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1=O)N1CCOCC1	77100269	RAFXTUWYAVKJMZ-UHFFFAOYSA-N	444.473	0.089	0	40	ICAB	
O=C(NCc1cccnc1N1CCOCC1)[C@@H]1CCCN(c2cc(-n3cncn3)ncn2)C1	96124024	GKDBZBUBPHYPJC-GOSISDBHSA-N	449.519	0.822	0	40	ICAB	
Cn1ccc(C(=O)N2C[C@@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccn4)[C@@H]3C2)n1	306135219	OLCUERFXHQPKRE-SJORKVTESA-N	440.485	0.687	0	40	ICAB	
COc1ccc(S(=O)(=O)NCc2nc(N(C)C)nc(N3CCOCC3)n2)cc1Cl	575606830	LVEMESQWCLAINA-UHFFFAOYSA-N	442.929	0.915	0	40	ICAB	
CCn1c(O)nnc1C1CCN(CC(O)CN2CCC(c3nnc(O)n3CC)CC2)CC1	676337372	UKKSJLLERSMBJC-UHFFFAOYSA-N	448.572	0.741	0	40	ICAB	
COc1cccc(C(=O)N2CCN(C(=O)[C@@]3(OC)CCS(=O)(=O)C3)CC2)c1OC	1264250234	MEJSYUQGDACFHL-LJQANCHMSA-N	426.491	0.192	0	40	ICAB	
O=S(=O)(NC[C@]1(OCCO)CCOC1)c1ccc(N2CCCCS2(=O)=O)cc1	1565519435	HVBLPCSXUJDSGE-QGZVFWFLSA-N	434.536	0.063	0	40	ICAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O	8776204	DFESWNFXIHSDBU-OAQYLSRUSA-N	449.427	0.474	0	40	ICAB	
COCc1nnc(NC(=O)C[C@H]2C(=O)NCCN2S(=O)(=O)c2ccccc2)s1	36353875	VZJDJGDXHCXWKU-LBPRGKRZSA-N	425.492	0.202	0	40	ICAB	
COC(=O)c1cnc(N[C@@H](C)CN2CCCC2=O)c(S(=O)(=O)N2CCOCC2)c1	40153862	WZBRIZFJAGWGBQ-ZDUSSCGKSA-N	426.495	0.312	0	40	ICAB	
Cn1ncc2c(=O)n(CC(=O)NCc3cccc(OCCN4CCOCC4)c3)cnc21	69925495	CZAYYUIEOXCDBV-UHFFFAOYSA-N	426.477	0.157	0	40	ICAB	
COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(C)on3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	100436237	PFUGDUGIUYSBSK-KPTJMHEGSA-N	432.477	0.633	0	40	ICAB	
COC(=O)c1c(OC)ccc(S(=O)(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)c1OC	537841801	PAJUGNMBGBAIAX-YPMLDQLKSA-N	441.462	0.147	0	40	ICAB	
C[C@@H]1NC(=O)CC[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCCNC1=O	643567216	VFOYAWIRCIKVOC-YOEHRIQHSA-N	430.505	0.495	0	40	ICAB	
O=C(N[C@@H]1CO[C@H](Cn2cnc3c(O)ncnc32)[C@@H](O)[C@H]1O)c1cc2cc(F)ccc2[nH]1	2037978032	LSLPUZFOXHKZLM-TXCZRRACSA-N	442.407	0.072	0	40	ICAB	
COCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1c(C)cc(C)cc1C	3017134	FIAXSBRARWCMJK-MRXNPFEDSA-N	427.523	0.228	0	40	ICAB	
O=C(CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC1	9670942	QZRZWHMUUNFUNY-UHFFFAOYSA-N	445.563	0.388	0	40	ICAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1n[nH]c(=O)c2ccccc12	12813298	DFHPGAWTALFAEQ-UHFFFAOYSA-N	428.470	0.874	0	40	ICAB	
Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)cc(=O)n(C)c1=O	13607580	IUJHNZWXZLPUTR-LJQANCHMSA-N	438.459	0.881	0	40	ICAB	
CN(CC(=O)N1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1)[C@@H]1CCS(=O)(=O)C1	19585893	QFJYDDJMVPMJOB-QGZVFWFLSA-N	436.578	0.795	0	40	ICAB	
CC1=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](c2cc(C)nn2C)n2ncnc2N1	36621388	ZSIISIWKWZPBQA-INIZCTEOSA-N	428.478	0.895	0	40	ICAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1	8824958	AWUBZYIWIWKBDU-UHFFFAOYSA-N	444.469	0.898	0	40	ICAB	
Cc1cccc(OC[C@@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1	9292309	CGGDKBWWVHAXFU-HNNXBMFYSA-N	429.477	0.019	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2)cc1C	9600462	ZWTIWSMHRRVRJF-IBGZPJMESA-N	447.513	0.783	0	40	ICAB	
C[C@@H](OC(=O)C1=COCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	11444900	COGIVFYZTHNJQS-CYBMUJFWSA-N	426.447	0.466	0	40	ICAB	
Cc1ccc2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	15969446	YBZPMIUHTQSGDD-HMSHQKHKSA-N	432.480	0.834	0	40	ICAB	biogenic
COc1ccccc1N1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	21002170	MHABCZIZXMPEPL-OAHLLOKOSA-N	434.518	0.509	0	40	ICAB	
CC(=O)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C	56978320	BILPZYVLEYTHHW-UHFFFAOYSA-N	444.923	0.998	0	40	ICAB	
CC(=O)OC[C@@]1(CC(=O)N2CCOCC2)CCCN1C(=O)[C@@H]1COc2ccccc2O1	643587181	XYEVIPDODLRJGE-UGKGYDQZSA-N	432.473	1.000	0	40	ICAB	
Cn1ncc2c(O)nc(N3CCNC(=O)CCN(C(=O)CC[C@H]4CCOC4)CC3)nc21	1616032793	TWTMHOMLFJDVDR-AWEZNQCLSA-N	431.497	0.041	0	40	ICAB	
Cc1nn(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2ccccc2F)c(C)c1C	12232067	YMHGJRRYCCBNSZ-UHFFFAOYSA-N	439.451	0.680	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2sccc2C(N)=O)CC1	12904200	SVZMFCJOVZWIDU-NSHDSACASA-N	441.535	0.785	0	40	ICAB	
CCn1cc(Cl)c(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)n1	16193272	FLBVSFICUQZEDV-IAQYHMDHSA-N	428.854	0.472	0	40	ICAB	
CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1	19961909	PZVKPWKNGITQQT-INIZCTEOSA-N	442.347	0.896	0	40	ICAB	
COCCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	21137579	WJGLFZZWCFNMKL-UHFFFAOYSA-N	442.490	0.164	0	40	ICAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1nnnn1C1CCCC1	21739008	ZAOYRVPWFHDXQK-GFCCVEGCSA-N	430.556	0.032	0	40	ICAB	
CCOC(=O)Cn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)c(C)n23)n(C)c1=O	23114859	AYHXXRAALUQPLD-UHFFFAOYSA-N	446.508	0.052	0	40	ICAB	
C[C@@H](NC(=O)c1ccoc1)C(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1	58245115	GDLVCKFFGXWBLW-OAHLLOKOSA-N	435.502	0.876	0	40	ICAB	
COCc1cc(=O)n(CC(=O)NCc2cccc(OC)c2OC)c(N2CCOCC2)n1	67219881	GRYRKOPFQBRAFK-UHFFFAOYSA-N	432.477	0.560	0	40	ICAB	
OC[C@@H]1O[C@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@@H](O)[C@H](O)[C@H]1O	253615056	VGSYCWGXBYZLLE-GXZVJACGSA-N	446.408	0.204	0	40	ICAB	endogenous,in-man
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C(=S)NC[C@@H]2CCCO2)CC1	3310939	BGBHQRBQNMOXHA-AWEZNQCLSA-N	427.548	0.818	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)c1	9315647	OIDKMHKGCFLJRV-UHFFFAOYSA-N	425.488	0.924	0	40	ICAB	
C[C@H](C(=O)N1CCC(C(N)=O)CC1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	12085947	ZEJFCODPQKBVPX-PEBXRYMYSA-N	428.489	0.630	0	40	ICAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)CC1	12407803	FAPRMAZTYRBJSQ-NSHDSACASA-N	446.414	0.814	0	40	ICAB	
COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	12409847	VITRZSXRZDIFPU-QWHCGFSZSA-N	445.925	0.535	0	40	ICAB	
Cn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)Nc2ccc3c(c2)OCO3)c1=O	23141131	OAVULDJVVXNBGF-GFCCVEGCSA-N	437.478	0.088	0	40	ICAB	
Cn1c([C@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)NCc2ccc(F)cc2)c1=O	23141140	GBCWZBWPSCWLQD-AWEZNQCLSA-N	425.486	0.176	0	40	ICAB	
COCCN[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl	27023525	AZLNWJBHJPDSGF-ZDUSSCGKSA-N	444.724	0.880	0	40	ICAB	
CCOCCn1c(N2CCN(Cc3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952908	WNWCDUJFQHSWOE-UHFFFAOYSA-N	430.484	0.921	0	40	ICAB	
CN(C(=O)CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257239873	HREBNIOBZGDVQT-VRVBVOGLSA-N	448.495	0.323	0	40	ICAB	
C[C@]1(O)COC2(CCN(C(=O)CCCN)CC2)C[C@@H]1n1c(O)nc(=O)c2ccccc21	257328290	XFALXLINBVTXMI-UWJYYQICSA-N	430.505	0.915	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1C	575420216	AQUGBILRCJLVNQ-GJZGRUSLSA-N	436.577	0.173	0	40	ICAB	
CC[C@@H](C(=O)N1CCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O	6631626	ZOXYYEJYMDIBLX-IBGZPJMESA-N	434.489	0.970	0	40	ICAB	
CCn1c(CCC(=O)O[C@H](C)C(N)=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	10056400	ZXLFZEFXCDOZJZ-CYBMUJFWSA-N	438.506	0.427	0	40	ICAB	
C[C@H]1CCc2c(sc3ncn4c(=O)n(CC(=O)N5CCNC(=O)C5(C)C)nc4c23)C1	12132260	JUNLASWSNVNPBF-NSHDSACASA-N	428.518	0.968	0	40	ICAB	
COC(=O)CC[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)OC	32094274	QUWRPRZIENJNMQ-HNNXBMFYSA-N	445.469	0.336	0	40	ICAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1cc2sc(=O)oc2c(Cl)c1Cl	62725257	AXRUKOYBSKRHCP-DAOSYYDHSA-N	440.257	0.484	0	40	ICAB	
O=c1nc2n(c(O)c1[C@@H](c1ccncc1)c1c(O)nc3n(c1=O)CCS3)CCS2	100712159	SSETTZBWRHJJHY-JTQLQIEISA-N	429.483	0.998	0	40	ICAB	
COc1cc(CN2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCCN1CCOCC1	585271344	FKEYISIDKNVUHV-HSZRJFAPSA-N	435.565	0.675	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)N1[C@H](C)C(=O)N[C@H](C)[C@H]1C	1562173023	UNWMJTTXCPEFCC-MGPQQGTHSA-N	440.522	0.845	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)c2nnc3c(=O)[nH]ccn23)s1	1595935081	VWPPZFRPBLSSNT-NWDGAFQWSA-N	436.519	0.818	0	40	ICAB	
O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(Cc2ccc3c(c2)OCO3)CC1	14199920	FSTQCFZNPHOLKR-UHFFFAOYSA-N	430.486	0.557	0	40	ICAB	
CCN1C(=O)C[C@H](N2CCC(C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)C1=O	15080830	NBILNRQVCMTMKW-SFHVURJKSA-N	442.582	0.135	0	40	ICAB	
CS(=O)(=O)N(CC(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1)C1CCCCC1	19572187	NSAXCNLZALPTNM-UHFFFAOYSA-N	437.566	0.792	0	40	ICAB	
CN1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1	22829932	IITLHXDSEREZCO-UHFFFAOYSA-N	444.985	0.728	0	40	ICAB	
C[C@@H](O)CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NC[C@@H](C)O)cc2)cc1	41097224	YONUHWJKXQTQST-ZIAGYGMSSA-N	444.531	0.797	0	40	ICAB	
CN(C(=O)c1cccc(OCCCN)c1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257240898	HVQOBFRTYSSCFO-RYRKJORJSA-N	425.493	0.973	0	40	ICAB	
Cc1cc2ccccc2n2c(=O)n(C[C@H](C)NC(=O)[C@H]3[C@@H]4C(=O)N(C)C[C@@]45C=C[C@H]3O5)nc12	257367444	USFFBWWKGOERLL-LZPIWQEOSA-N	447.495	0.874	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCOCC3)C2)cc1	408587706	BXBBCHFXVIOZEJ-QGZVFWFLSA-N	425.551	0.934	0	40	ICAB	
Cc1c(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)ccc2c3c(c(=O)oc12)CCC3	2092844	LXTPCZLWHLPCAR-OAHLLOKOSA-N	431.445	0.987	0	40	ICAB	biogenic
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1	8868485	XYSNANYFRZFWCC-UHFFFAOYSA-N	446.938	0.934	0	40	ICAB	
CCCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc12	9120797	WRHFBSNBNRGGLR-LBPRGKRZSA-N	435.531	0.850	0	40	ICAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1	14236634	BSZBMWNJTSNYSD-UHFFFAOYSA-N	448.545	0.892	0	40	ICAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)NCCS(=O)(=O)NC3CC3)cc2)CC1	40072677	MKZRBEIYKBUUBL-UHFFFAOYSA-N	429.564	0.919	0	40	ICAB	
Cc1cnn(-c2ccc(C(=O)N3CCN(S(=O)(=O)N4CCN(C)CC4)CC3)cc2)c1	40154029	ADDFKLNGAZINPO-UHFFFAOYSA-N	432.550	0.431	0	40	ICAB	
CC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1	72260136	LEUVWMYJUHPMGN-UHFFFAOYSA-N	434.859	0.933	0	40	ICAB	
CCS(=O)(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N3CCCC3)CN(S(C)(=O)=O)C[C@@H]21	96143754	PCOGEFUPSVYWAO-QFBILLFUSA-N	447.623	0.712	0	40	ICAB	
O=S1(=O)CC[C@H](N(N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)C1	575422920	DGMIRYCGLJZTMK-OLZOCXBDSA-N	442.968	0.210	0	40	ICAB	
O=C1CCCN1C[C@@H](O)CN1CCCC2(CCCN(C[C@H](O)CN3CCCC3=O)C2)C1	685593208	OCYVYNRIBUUEMX-ZXTYOHMPSA-N	436.597	0.131	0	40	ICAB	
Cc1ccccc1CC(=O)N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O	1615122244	XQXOCAHHJQYRBJ-FRTACKCFSA-N	439.468	0.259	0	40	ICAB	
CN1CCN(c2nccc(CN3CCC[C@H](c4nnsc4S(C)(=O)=O)C3)n2)CC1	12251677	IYCCLHGZHIRUKC-AWEZNQCLSA-N	437.595	0.863	0	40	ICAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	20611108	ZZJWFNNADHQXDH-JYISGYRJSA-N	434.452	0.491	0	40	ICAB	biogenic
CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1	20676668	ONWOIAVUFJSZPD-QGZVFWFLSA-N	449.483	0.255	0	40	ICAB	
CNC(=O)C1CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)OCc2ccccc2)CC1	36394761	ASWZMJJUQBPFJT-KRWDZBQOSA-N	439.534	0.701	0	40	ICAB	
CC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCN(C)C(=O)CCC(=O)O	72320203	UTTPOJQLSFTSAZ-UHFFFAOYSA-N	442.557	0.799	0	40	ICAB	biogenic,in-vitro
O=C([C@@H]1COc2ccccc2O1)N1CCN(C(=O)C2(n3cnnn3)CCCCC2)CC1	79473310	PUUMZQUTSQSJAK-SFHVURJKSA-N	426.477	0.843	0	40	ICAB	
CCS(=O)(=O)N1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)CC1	224261868	JNRGENGGTNWURH-UHFFFAOYSA-N	447.579	0.494	0	40	ICAB	
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)C(C)(C)NC(=O)c3ccc(F)cc3)[C@H]2O)CC1	257286852	PNIJEMNIVDCKKR-VAMGGRTRSA-N	448.539	0.896	0	40	ICAB	
O=C1CN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)CCN1	9389306	DJVLQKDHWPKJCA-KRWDZBQOSA-N	445.497	0.306	0	40	ICAB	
CCOC(=O)CN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CC(=O)OCC)c(=O)n1C	9707545	YQBXXOKYCZDSSY-UHFFFAOYSA-N	448.480	0.245	0	40	ICAB	
CCOC(=O)C1=C(CN(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)NC(=O)NC1	12887677	VFBMBFCMTRJKLM-HNNXBMFYSA-N	437.518	0.814	0	40	ICAB	
Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1S(=O)(=O)N1CCOCC1	15573641	TUMAYGAZNFPDMP-UHFFFAOYSA-N	436.490	0.931	0	40	ICAB	
COc1ccc(C(=O)C(C)(C2=Nc3nnc(N)n3C2=O)C2=Nc3nnc(N)n3C2=O)cc1	16942976	URGKXYRJFHOMPA-UHFFFAOYSA-N	434.376	0.085	0	40	ICAB	
CN1CCC2(CCCCN(C(=O)c3csc(N)n3)CC[C@H](O)[C@H](O)COC2=O)CC1	643580857	WAJDYSDLVBHFSC-JKSUJKDBSA-N	440.566	0.719	0	40	ICAB	
C[C@H]1[C@@H](C)Nc2nc(NC(=O)c3ccc[n+](C)c3)nc(O)c2N1C(=O)c1ccc[n+](C)c1	719489	DBUKPVKCXJMBPN-KGLIPLIRSA-P	435.488	0.933	0	40	ICAB	
Cc1cc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)no1	2654529	SOUKHIPVXAVPDY-UHFFFAOYSA-N	427.410	0.939	0	40	ICAB	
COc1cccc(NC(=O)CN(C)C(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)c1	14378348	QMXUPRFGFTWJDE-UHFFFAOYSA-N	443.504	0.953	0	40	ICAB	
COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)C2CCCC2)CC1	20465499	GDIZJDJKOYNDEC-CLAROIROSA-N	433.549	0.613	0	40	ICAB	biogenic,in-vitro
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1	23303960	AIWUCBNNLSSEOL-HXUWFJFHSA-N	430.549	0.517	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1N1CCC2(CC1)OCCO2	36592954	LEEYJXLGDBHSET-MAUKXSAKSA-N	445.559	0.782	0	40	ICAB	
CCOCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	57105704	VQLDEPBPMGLFJK-UHFFFAOYSA-N	426.521	0.792	0	40	ICAB	
O=C(NCCN(CCNC(=O)c1ccccn1)CCN1CCOCC1)c1ccccn1	79016064	IYBUVNFUGAVBLS-UHFFFAOYSA-N	426.521	0.271	0	40	ICAB	
Cn1cc(N2CCC(NS(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(=O)n(C)c1=O	1889148774	IVEHFHKMZAFIBG-UHFFFAOYSA-N	432.546	0.910	0	40	ICAB	
O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)[C@@H]1O	5412158	DWVANBHPEPSMOV-XZBIERFOSA-N	437.349	0.167	0	40	ICAB	
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8685714	IDEBBPWXWFHKBU-WHZJULEDSA-N	437.445	0.859	0	40	ICAB	
COc1cc(C(=O)NCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OC)c1OC	9410799	UGZMJYRFHVUSAF-UHFFFAOYSA-N	443.504	0.829	0	40	ICAB	
CCOc1ccc(NC(=O)Cn2cnc3c(cnn3[C@H]3CCS(=O)(=O)C3)c2=O)cc1	16849795	OVBWJJZOVSOFMY-AWEZNQCLSA-N	431.474	0.990	0	40	ICAB	
CC(=O)NCc1ccc([C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2C(=O)N(C)C)cc1	19698699	NTKPDKXLKLTLNZ-MSOLQXFVSA-N	433.534	0.549	0	40	ICAB	
Cn1c(=O)c2[nH]c(N3CCN(CCOC(=O)c4cccc(Cl)c4)CC3)nc2n(C)c1=O	59266702	SBVJTGQYHVCAQI-UHFFFAOYSA-N	446.895	0.593	0	40	ICAB	
COc1ccc(F)c(CN2CCO[C@@]3(CO[C@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)c1	2056226291	ONLODIIHCFKFMR-PKOBYXMFSA-N	428.482	0.107	0	40	ICAB	
O=C(NCc1ccco1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	8684551	DKQCHPLFUFKELQ-OAHLLOKOSA-N	427.866	0.713	0	40	ICAB	
COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	12981625	OTTOJXRSVIGOKO-UHFFFAOYSA-N	434.518	0.850	0	40	ICAB	
CCOc1ccc(NC(=O)Cn2cnc3c(cnn3[C@@H]3CCS(=O)(=O)C3)c2=O)cc1	16849793	OVBWJJZOVSOFMY-CQSZACIVSA-N	431.474	0.990	0	40	ICAB	
CCC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1	24747214	OIGHYXIXFPJBEW-DOTOQJQBSA-N	433.461	0.188	0	40	ICAB	
CCOC(=O)C1CCN(C(=O)Cn2nc3n(c2=O)C(=O)N(c2ccc(OC)cc2)C3)CC1	66088649	YQICLNJTCYWOHA-UHFFFAOYSA-N	443.460	0.843	0	40	ICAB	
CNC(=O)CN1CC2(CCN(C(=O)c3ccno3)CC2)COc2ccccc2S1(=O)=O	105200148	UURXOVUSCBUISJ-UHFFFAOYSA-N	448.501	0.726	0	40	ICAB	
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	105496586	ABRULANJVVJLFI-DVFPORMJSA-N	446.408	0.395	0	40	ICAB	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	169703397	OTPYFIVYIXXXSD-VCAMNPENSA-N	429.381	0.739	0	40	ICAB	
CCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1OC	6546497	UDJBAUXCYLJNMN-UHFFFAOYSA-N	449.489	0.467	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)cc1	8684069	LYZMCUXOPUWSLX-GOSISDBHSA-N	432.502	0.560	0	40	ICAB	
O=C(NCCC(=O)N1CCSCC1)NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1	12323335	LAYCLDOEYNJFSG-UHFFFAOYSA-N	441.517	0.874	0	40	ICAB	
O=C(Cn1ncc(=O)c2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12751674	OFNIGRMSGSZDGA-OAQYLSRUSA-N	434.452	0.907	0	40	ICAB	
COc1cccc(CC(=O)N2CC[C@@H](c3nc4c(c(=O)[nH]3)CN(S(C)(=O)=O)CC4)C2)c1	19564089	KJPGBDPRRPJLBQ-OAHLLOKOSA-N	446.529	0.655	0	40	ICAB	
O=C(CN1CCN(c2ccc3c(c2)OCCO3)C1=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1	49390788	YEZIJAWXESJANS-SFHVURJKSA-N	444.488	0.550	0	40	ICAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1	58191644	PUBYHWLOSIPYBB-HNNXBMFYSA-N	432.543	0.107	0	40	ICAB	
CCCS(=O)(=O)N1CCC(C(=O)N2CCC[C@@H](n3cc(C(=O)OC)nn3)C2)CC1	95941051	SUZIASDSFRWECL-OAHLLOKOSA-N	427.527	0.680	0	40	ICAB	
COC(=O)c1ccc(CNC(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1	101838025	RUVOZGQVRBAEGJ-IAGOWNOFSA-N	428.441	0.974	0	40	ICAB	
CN1C(=O)N[C@@H](C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)[C@@H]2CCCO[C@@H]21	257300051	RSRYROZSMJVAAC-LNLFQRSKSA-N	436.534	0.963	0	40	ICAB	
COCCCN1C(=O)[C@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	8970822	NUZGAAJRLNCEEO-WJCADGGCSA-N	434.880	0.362	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	12322589	OAZXWUCGGOCRNH-MRXNPFEDSA-N	443.547	0.349	0	40	ICAB	
NS(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1	13060708	MUSOBXPERMVPQI-UHFFFAOYSA-N	425.488	0.607	0	40	ICAB	
CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=O)[nH]c1=O	13135163	OTTPZPYEJDDREZ-UHFFFAOYSA-N	449.533	0.026	0	40	ICAB	
COC(=O)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	57120681	VARFPAFYNBDAST-UHFFFAOYSA-N	444.467	0.068	0	40	ICAB	
CC(C)(CC(=O)O)CC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1ccc(N)nc1=O)CO2	257208817	BNRSIIVVRGPUNN-XOBRGWDASA-N	436.509	0.790	0	40	ICAB	
O=S(=O)(C1CC1)N1Cc2cnc(N3CCOCC3)nc2[C@@]2(CCN(CC3CC3)C2)C1	306127910	GKLSXPCWMWGGEO-OAQYLSRUSA-N	433.578	0.975	0	40	ICAB	
CCc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1	575420007	DBDQNIVXUNAGHS-CABCVRRESA-N	436.577	0.119	0	40	ICAB	
O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)c1ccco1	8627176	MAPGBIAOISGHAS-IZZBFERCSA-N	447.463	0.377	0	40	ICAB	biogenic,in-vitro
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)NC(=O)N[C@@H]1CCS(=O)(=O)C1	9222849	YCVMNEAYTHBREP-SNVBAGLBSA-N	440.459	0.570	0	40	ICAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3cn4ccsc4n3)CC2)cc1	12540405	SQROGFBLFVTUQA-UHFFFAOYSA-N	433.515	0.570	0	40	ICAB	
Cc1nc2ncnn2c(C)c1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12761501	MNVPCNZHCCYBFC-LJQANCHMSA-N	436.472	0.794	0	40	ICAB	
O=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)N1CCCc2ccccc21	16849782	DMFSEMXYGWOKOP-OAHLLOKOSA-N	427.486	0.932	0	40	ICAB	
CN1CCN([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2cccn2C)CC1	21156772	RDAKWCHZYNDGOD-GOSISDBHSA-N	427.505	0.840	0	40	ICAB	
O=C(COc1ccc(CNC[C@]2(O)CCCN(c3cnccn3)C2)cc1)N1CCOCC1	257319388	VSFPVMYNOIBOOA-HSZRJFAPSA-N	441.532	0.835	0	40	ICAB	
COc1ccccc1-c1nc2s/c(=C3\C(=O)N(CC(N)=O)c4ccccc43)c(=O)n2n1	3637476	WTNHEPMWRDMPKT-MSUUIHNZSA-N	433.449	0.576	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12	4349428	MYXNWGACZJSMBT-YDCCOGFGSA-N	432.381	0.092	0	40	ICAB	
COc1ccccc1NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21	9509625	MYMSJJJVXNXMNT-UHFFFAOYSA-N	447.473	0.528	0	40	ICAB	
O=C(COC(=O)CCS(=O)(=O)c1ccccc1)NC(=O)[C@@H]1COc2ccccc2O1	13146060	ALDHUCZAKLDQHB-KRWDZBQOSA-N	433.438	0.876	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)c1nn(CC)c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1	14246024	NHXMUGKCZTUCGO-ZIAGYGMSSA-N	435.502	0.997	0	40	ICAB	
Cc1ccnc(SCCn2c(N3C[C@H](C)O[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1	17860942	AXBVHLXYCOFXBU-OKILXGFUSA-N	445.549	0.938	0	40	ICAB	
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c21	35271791	QKPKGDDHOGIEOO-PLTAXYNVSA-N	434.397	0.025	0	40	ICAB	biogenic,in-vitro
CN1CCN(C[C@@]2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1	257339907	ZDQKCIJOUMSIBO-QHCPKHFHSA-N	432.565	0.108	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CC[C@@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)cn1	1888913425	XXTHSUMFSNFOFD-SNVBAGLBSA-N	431.400	0.966	0	40	ICAB	
CC(C)(C)OC(=O)[C@H]([C@H]1N[C@@H]2C(=O)OC[C@]2(CO)S1)N1C(=O)c2ccccc2C1=O	5105762	XDCXPDSNWHWDTG-PSUSHLJKSA-N	434.470	0.312	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1	16799403	CGGJGUCXKQFHLD-KBPBESRZSA-N	435.502	0.823	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cc(C(F)(F)F)n(C)n3)[C@@H]2SC1	19646958	XKUDAVBEVWNXBA-YGRLFVJLSA-N	448.379	0.354	0	40	ICAB	
COc1cc2ncn(CC(=O)NCCC(=O)NCc3cccnc3)c(=O)c2cc1OC	20763037	SWDJAXKPLAWYJH-UHFFFAOYSA-N	425.445	0.631	0	40	ICAB	biogenic
COc1cc2ncn(CC(=O)NCCC(=O)NCc3ccncc3)c(=O)c2cc1OC	20763593	MLXQARHRKYNZFG-UHFFFAOYSA-N	425.445	0.631	0	40	ICAB	biogenic
CC(C)c1cc(NC(=O)CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)on1	26193497	MSNKOWYZQFXFPZ-GASCZTMLSA-N	429.543	0.708	0	40	ICAB	
C[C@]12CN(C(=O)CNC(=O)[C@@H](N)Cc3ccccc3)C[C@H]1NC(=O)c1ccccc1C2=O	72395038	NKIRSFIYSLCVCG-GLDPYIMESA-N	434.496	0.516	0	40	ICAB	
Cc1cccc2c(=O)n(CC(=O)N[C@H](Cc3ccccc3)C(=O)NCCC(N)=O)cnc12	79107468	QGSYAAZCUZSRLH-GOSISDBHSA-N	435.484	0.424	0	40	ICAB	
CC1(C)O[C@@H]2O[C@@H](C(=O)NCCC(=O)Nc3nccs3)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1	6232658	QBKNZJCSBINFFI-BGPZULBFSA-N	427.479	0.984	0	40	ICAB	
COC(=O)CCSCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC	9443513	ICCGLYPTZKXYNX-UHFFFAOYSA-N	432.520	0.951	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1C(N)=O	9591513	GIWVDJCJBJGLJF-UHFFFAOYSA-N	446.938	0.473	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	11867228	GMFHZFBNKMYTCP-IBGZPJMESA-N	435.440	0.302	0	40	ICAB	
COCCN(C(=O)COC(=O)[C@H]1C[C@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12867667	CDVZSZWZLIFEPF-HIFRSBDPSA-N	430.461	0.346	0	40	ICAB	
COc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)Nc3cc(C)on3)CC2)cc1OC	12912396	ZNLREMALWCMVPT-UHFFFAOYSA-N	445.476	0.513	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)cc1	16694959	SXPQIHWJCDVISB-UHFFFAOYSA-N	447.542	0.718	0	40	ICAB	
O=C1O[Sn]2(N[C@H]1Cc1ccccc1)N[C@H](Cc1ccccc1)C(=O)O2	196001357	SNTGQIXCYXCHCJ-DCBBVGBMSA-L	445.063	0.937	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c(C)c1	575422322	BFYITAWFDMODGE-GJZGRUSLSA-N	436.577	0.173	0	40	ICAB	
NC(=O)CC[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)O	8968624	ZAIRHGSVUSYMJH-IRXDYDNUSA-N	430.505	0.134	0	40	ICAB	biogenic
O=c1c2ccccc2n(C[C@@H](O)CN2CCCCC2)c(=O)n1C[C@@H](O)CN1CCCCC1	9286856	MPZYJOFPYJMYMD-PMACEKPBSA-N	444.576	0.857	0	40	ICAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	10385841	ZQXWRBDGXRBLKD-SJORKVTESA-N	448.476	0.193	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1	11594618	DSOGYKBUWKTGLR-UHFFFAOYSA-N	429.520	0.489	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CCOc3ccccc32)CC1	12814409	BVMBRRSMGNLYLK-UHFFFAOYSA-N	448.501	0.940	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCOCC3)C2)c1	13566292	CLLJQHDYHXVUDD-MRXNPFEDSA-N	441.550	0.553	0	40	ICAB	
Cc1nnc2n1C[C@@H](c1cccc(C(=O)N3CCN(S(=O)(=O)N(C)C)CC3)c1)CC2	19698232	IETYOUWLHCZUBA-SFHVURJKSA-N	432.550	0.881	0	40	ICAB	
NS(=O)(=O)c1ccc(OCCN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1	24245100	NSZBCQLTVNWKMP-UHFFFAOYSA-N	446.595	0.451	0	40	ICAB	
CN(CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1)[C@@H]1CCS(=O)(=O)C1	32751269	ASMDCCWPJYWDDC-QGZVFWFLSA-N	426.514	0.027	0	40	ICAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)cc2)CC1	36723890	IDBLYTTXYLCJCN-OAHLLOKOSA-N	444.579	0.233	0	40	ICAB	
CC(C)(C)OC(=O)NCCCC(=O)NC[C@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257218730	DEGGNSLCRACVIC-MPTQWLOMSA-N	449.512	0.112	0	40	ICAB	
Cc1nc(N)nc(C)c1CCC(=O)N1CCOC[C@@](O)(CNC(=O)c2ccccn2)C1	257222468	DTKJDSNVOKHPPU-OAQYLSRUSA-N	428.493	0.023	0	40	ICAB	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(nc2-1)CC[C@H](O)[C@@H]3CN(C)C	584577195	DEBGLQIKYVLMIP-OTURYTIQSA-N	425.485	0.879	0	40	ICAB	
C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N1	643554930	DRAWNLJCYMRQDM-WBAXXEDZSA-N	439.468	0.884	0	40	ICAB	
Cn1c(O)nc(N2C[C@H]3CN(S(=O)(=O)c4ccc(-n5cccn5)cc4)C[C@@H]3C2)cc1=O	1888919416	FIPDLCSKVSYLNQ-GJZGRUSLSA-N	442.501	0.429	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(C)cc2)c(=O)n1CC(=O)NC[C@H]1CCCO1	3337917	IBXCYEUPSNCAIN-OTTFZMFGSA-N	430.526	0.686	0	40	ICAB	
Nc1ccn([C@@H]2O[C@H](CO[P@@]3(=O)OCC[C@@H](c4ccncc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1	3938680	HOAHIHGOMCBTFW-CCJJFVKCSA-N	440.349	0.143	0	40	ICAB	
O=C1C(=O)N(C2CCCC2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	12549603	JLAPYEBAEDLHMS-KRWDZBQOSA-N	447.513	0.936	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)CCN1C(=O)c2ccccc2C1=O)[C@@H]1CCS(=O)(=O)C1	14248508	DUJWICYLLXRWMN-UONOGXRCSA-N	436.486	0.640	0	40	ICAB	
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccc(O)cc1)C(=O)O	15721227	IHVRJTCVMKJNRP-IRXDYDNUSA-N	445.476	0.188	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	22050082	IDEBBPWXWFHKBU-FDKIHUSFSA-N	437.445	0.859	0	40	ICAB	biogenic
O=S(=O)(c1ccc(O)c(NC(=S)NCCN2CCOCC2)c1)N1CCOCC1	25664543	DFNVXJMKTAFVCK-UHFFFAOYSA-N	430.552	0.032	0	40	ICAB	
CC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)CN3CCOCC3)nc(N(C)C)c2C1	72372334	RXBSRTDZDKGHEI-IBGZPJMESA-N	430.553	0.833	0	40	ICAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCn1c(=O)c(=O)[nH]c2ccccc21	96115071	GADLPLCJELUBFT-QRTARXTBSA-N	431.518	0.532	0	40	ICAB	biogenic
COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O	247848813	NUZGAAJRLNCEEO-NOUYOMCBSA-N	434.880	0.362	0	40	ICAB	
COc1cc(CN2CC[C@@](O)(CNC(=O)c3c[nH]cn3)[C@H](O)C2)ccc1OCCN(C)C	257310797	UGQCTRZZRYICCJ-IFMALSPDSA-N	447.536	0.086	0	40	ICAB	
O=C(O)CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(C2CCCCC2)cc1	575422482	LKXSESZSKOQIED-IAGOWNOFSA-N	431.532	0.968	0	40	ICAB	
O=C(CN1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1)N1CCOCC1	643554069	AHBGZSUTWZBRJQ-HSZRJFAPSA-N	431.533	0.838	0	40	ICAB	
Cc1cc(N2CCOCC2)nc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)n1	2086889176	KSQVHNGKPWENNB-UHFFFAOYSA-N	428.518	0.893	0	40	ICAB	
Cc1ccccc1CN1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(=O)C1CC1	2332242291	ZLTGQLSNHSHUPX-FHWLQOOXSA-N	434.562	0.224	0	40	ICAB	
COc1ccc2c(c1)C(=O)N[C@@]1(CC2)CN(C(=O)[C@@H]2CCCNC2)C[C@@H]1C(=O)N(C)C	12125636	KUFILJFFLWNECK-HFXUHXBXSA-N	428.533	0.656	0	40	ICAB	
Cn1cc([C@@H](C(=O)O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2cc(C(=O)O)ccc21	36357873	CPPYWLRJWARROA-KSSFIOAISA-N	435.502	0.807	0	40	ICAB	
O=C(COc1ccc(CNC[C@]2(O)CCN(c3ncccn3)C2)cc1)N1CCOCC1	257323892	WMHAZGOLNXCITF-JOCHJYFZSA-N	427.505	0.445	0	40	ICAB	
CN1Cc2c(NC(=O)N3CCN(S(=O)(=O)N=S(C)(C)=O)CC3)cccc2C1=O	1672750443	YBBCMHXQCBINAO-UHFFFAOYSA-N	429.524	0.394	0	40	ICAB	
CC(=O)N1CCN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2cc(C)ccc2O3)CC1	12085721	RAUXNOLVUAZCMI-QFIPXVFZSA-N	428.489	0.517	0	40	ICAB	
CC(C)(C)S(=O)(=O)c1ccc2nn(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)n2n1	33268166	HEPRAZZJPRAPSB-UHFFFAOYSA-N	433.446	0.831	0	40	ICAB	
CN1CCN(S(=O)(=O)N2CCN(C(=O)Nc3ccn(Cc4ccccc4)n3)CC2)CC1	58112220	QLSLIFWILQMRKS-UHFFFAOYSA-N	447.565	0.573	0	40	ICAB	
COC(=O)CSc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1	223157700	REYMMJNSDQVCAX-UHFFFAOYSA-N	428.473	0.586	0	40	ICAB	
CN(C(=O)CCc1nc2cc(Cl)ccc2n1C)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257291520	QHIWXRUGSOCKLO-CBGDNZLLSA-N	433.940	0.941	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCN2CCN(C(=O)[C@H]3CCc4n[nH]cc4C3)CC2)cc1	534581338	HIMLZWHWTBSAAC-KRWDZBQOSA-N	431.562	0.946	0	40	ICAB	
CN1CCN(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC1	3218316	UJPDGMGSDBKSAR-UHFFFAOYSA-N	447.355	0.362	0	40	ICAB	
CN(C)c1nc(O[C@H]2[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)nc(N(C)C)n1	5648779	XPJZQFNFMGKQIH-YHQUGGNUSA-N	425.486	0.779	0	40	ICAB	
COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)c1	8955358	OTPYFIVYIXXXSD-YJPQMCDFSA-N	429.381	0.739	0	40	ICAB	
O=C(NCc1cccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	9489746	DVIXQXKYKFFAIH-INIZCTEOSA-N	440.428	0.139	0	40	ICAB	
COc1cc([C@@H]2NC(=N)NC(=N)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC	12410619	JMIQVZFZDDUZCH-MRXNPFEDSA-N	434.478	0.927	0	40	ICAB	
O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCc1ccccc1	12999358	FPKYKSXPSGSBNX-UHFFFAOYSA-N	445.501	0.240	0	40	ICAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)NCCCN1CCCC1=O	14241184	SESIOKMFQMHYLH-INIZCTEOSA-N	429.521	0.811	0	40	ICAB	
Cc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1	30592917	FSEBLFOWSMOTPB-OTWHNJEPSA-N	438.594	0.971	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2nc(C3CCN(CC4=CCCOC4)CC3)[nH]c(=O)c2C1	72399035	CGPOPKRZGIPOCJ-UHFFFAOYSA-N	437.566	0.461	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1CCc1ccccc1	2332242247	VMOMTKHSYCBDOQ-UFYCRDLUSA-N	445.564	0.353	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)c2cccc(I)c2)c(=O)n(C)c1=O	3359214	SSQUIGXCBPRCBK-UHFFFAOYSA-N	443.197	0.311	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2)cc1	9600229	SZFAGVQUVQBVKJ-SFHVURJKSA-N	433.486	0.475	0	40	ICAB	
CC(C)Cn1c(N)c(C(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)c(=O)[nH]c1=O	10378237	VJGJRLBKTRJMPQ-UHFFFAOYSA-N	444.517	0.877	0	40	ICAB	
COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)cc1	13017278	GVNBVISBJAHKSD-NQBHXWOUSA-N	434.451	0.899	0	40	ICAB	
Cc1cc(S(=O)(=O)NCCN2CCOCC2)c(C)n1S(=O)(=O)c1ccccc1	13586044	XUERAQGMBMTPBG-UHFFFAOYSA-N	427.548	0.952	0	40	ICAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)NC(=O)c1cccn1C)C2=O	22208627	CWTABPPQZYEJEX-ASSNKEHSSA-N	432.477	0.962	0	40	ICAB	
COCC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1	40151651	CDUGFKJCUYZBAM-INIZCTEOSA-N	425.507	0.075	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC2CCC3(CC2)OCCO3)c1	48287495	VOVDUVGICWSZHF-UHFFFAOYSA-N	427.523	0.681	0	40	ICAB	
CCOC(=O)[C@H]1CCc2sc(NC(=O)C3CN(c4ncnc5c4nnn5C)C3)nc21	96096761	RKQDZEYEWUHKNV-JTQLQIEISA-N	428.478	0.883	0	40	ICAB	
CC(C)[C@@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)N[C@@H](C)C(=O)O	248212030	DRZJBMUBFNUJCT-PYIOJHRXSA-N	444.481	0.113	0	40	ICAB	
C[C@]1(O)COC2(CCN(C(=O)Cn3cnc4ccccc43)CC2)C[C@@H]1NS(C)(=O)=O	257224347	FBKUCGSXMSGHNO-HKUYNNGSSA-N	436.534	0.487	0	40	ICAB	
CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC(C)(C)CC(=O)O)[C@@H](O)[C@@H]1O	257254555	KDPPGRMYUFHCDD-YLGOIMDESA-N	434.497	0.325	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	2060541	UXYNPGCLVWVWFQ-UHFFFAOYSA-N	426.476	0.775	0	40	ICAB	
COc1ccc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)N1CCOCC1	9315514	RYPOQKORXQKRCA-UHFFFAOYSA-N	444.473	0.944	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2cccs2)NC(=O)N[C@H]1C	9634194	XJRKLMQISAOHLE-JTQLQIEISA-N	431.492	0.478	0	40	ICAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	9873426	CBTRDONSUPSYCK-AWEZNQCLSA-N	426.516	0.789	0	40	ICAB	
CCc1cccc(OC[C@H](O)Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)c1	10385081	TVVMWHFNMYGCRI-OAHLLOKOSA-N	431.493	0.230	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCS(=O)(=O)c2ccc(Br)cc2)n(C)c1=O	11301652	WDMKRGYTZCTXKM-UHFFFAOYSA-N	427.280	0.670	0	40	ICAB	
CCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)[C@H]1CCS(=O)(=O)C1	13138777	GPRMLZGLVDWPMU-AWEZNQCLSA-N	433.486	0.535	0	40	ICAB	
CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)CC1	23108367	JWQQFFTZFHXHFX-UHFFFAOYSA-N	442.520	0.166	0	40	ICAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@@H]1c1ccc3c(c1)OCCCO3)c(=O)n2C	29797523	IVSLRGTXTYRNLV-OAHLLOKOSA-N	439.472	0.959	0	40	ICAB	
Cc1c(NC(=O)C(=O)Nc2cnn(CCN(C)C)c2)cccc1S(=O)(=O)NC1CC1	79111289	NMFNZOALEFVOED-UHFFFAOYSA-N	434.522	0.771	0	40	ICAB	
CN1CCN(S(C)(=O)=O)C[C@H]1c1nnc2ccc(C(=O)NCc3cccnc3)cn12	306139638	TWKYMCHPLRIYHF-INIZCTEOSA-N	429.506	0.302	0	40	ICAB	
O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9491018	FJISIZFABSEVMQ-UHFFFAOYSA-N	436.446	0.033	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCCC2)cc1	9576433	AYWQUDYAUWHOLB-GOSISDBHSA-N	439.534	0.997	0	40	ICAB	
C/C=C/Cn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)cn23)n(C)c1=O	10233454	VFXBDQVCUWUODD-SNAWJCMRSA-N	428.474	0.671	0	40	ICAB	
Cc1cc(NC(=O)CSc2nnnn2Cc2ccco2)n([C@@H]2CCS(=O)(=O)C2)n1	11315193	XTXDJOCFXZXPGX-GFCCVEGCSA-N	437.507	0.910	0	40	ICAB	
Cc1cc(C)n(CC(=O)N2CCC[C@H](c3cc4nc(N(C)C)ncc4c(=O)[nH]3)C2)c(=O)n1	19572332	YJACLBVWQSEXKQ-HNNXBMFYSA-N	437.504	0.964	0	40	ICAB	
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1	20465357	XYAMOWYNCQZMBN-CLAROIROSA-N	429.492	0.867	0	40	ICAB	biogenic,in-vitro
C[C@@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)C[C@@H](C)O1	36823687	GYOYVSJJIJQHJH-HZPDHXFCSA-N	443.570	0.170	0	40	ICAB	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2O	245224512	XRARAKHBJHWUHW-GJKFGUKNSA-N	437.577	0.502	0	40	ICAB	
CC1(C)[C@H]2C[C@H]3Oc4c(ccc(O)c4C(=O)NCCNS(C)(=O)=O)[C@H](O)[C@@]3(O)[C@@H]1C2	257234096	GSBVSHRCJSKEQO-WYVDCUAHSA-N	440.518	0.263	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ncccc2C)CCCCOC[C@H](O)[C@@H]1O	643913042	NWYQCEAHUWBMTB-ZJOUEHCJSA-N	437.537	0.618	0	40	ICAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O	9584935	TUJHUCDEMOSRBK-XOBRGWDASA-N	449.485	0.360	0	40	ICAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1nc(COc2ccc(F)cc2)no1	12757451	FOBRZLHXMLBZFA-AWEZNQCLSA-N	426.470	0.913	0	40	ICAB	
CN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)C1=O	14234082	GDFOVUJCKRSXBU-UHFFFAOYSA-N	435.289	0.678	0	40	ICAB	
CC(C)c1ncc2c(n1)[C@]1(CCCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)C1)OCC2	19454182	PSENEPOOWZRXLU-CRAIPNDOSA-N	429.564	0.981	0	40	ICAB	
CS(=O)(=O)N1CCN(CCNC(=O)C(=O)Nc2ccc(Br)cc2)CC1	19831481	GKNICDBBEKCGOH-UHFFFAOYSA-N	433.328	0.081	0	40	ICAB	
O=C(Cn1nnc(-c2cccs2)n1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23819180	LKORXEHYOYOKDG-UHFFFAOYSA-N	442.530	0.815	0	40	ICAB	
COC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	36584649	VITRZSXRZDIFPU-CHWSQXEVSA-N	445.925	0.535	0	40	ICAB	
Cn1ncc2c(N3CCN(CC(=O)NC(=O)NCCc4cccs4)CC3)ncnc21	40040207	PLXPLAPVUYBZNU-UHFFFAOYSA-N	428.522	0.615	0	40	ICAB	
COc1ccc(O)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1	95462949	KIGDLAJGNQYLJV-UHFFFAOYSA-N	441.487	0.322	0	40	ICAB	
Cc1cc2ccccc2n2c(=O)n(C[C@H](C)NC(=O)[C@@H]3[C@@H]4C(=O)N(C)C[C@@]45C=C[C@H]3O5)nc12	257367447	USFFBWWKGOERLL-ZHZSZIFNSA-N	447.495	0.874	0	40	ICAB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8685717	IDEBBPWXWFHKBU-QSUVIHHLSA-N	437.445	0.859	0	40	ICAB	
CCOc1ccc(N2CCn3c2nnc(C(=O)NCCCN2CCCC2=O)c3=O)cc1	12234167	WELQWPFEGFFMCB-UHFFFAOYSA-N	426.477	0.931	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)c2)C[C@@H](C)O1	12567008	SWTFFPIKBNEFHF-QWQRMKEZSA-N	430.548	0.792	0	40	ICAB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)C1=O	13115422	HFASMMNQRRVRJA-CBGDNZLLSA-N	449.529	0.648	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)CCN1C(=O)c2ccccc2C1=O)[C@H]1CCS(=O)(=O)C1	14248510	DUJWICYLLXRWMN-KBPBESRZSA-N	436.486	0.640	0	40	ICAB	
C[C@]1(C(=O)c2ccccc2N)[C@@H](C(=O)NCCN2CCCC2)[C@H]1C(=O)N1CCOCC1	19575375	KZWWEQQLNYRYOS-MSYCTHLASA-N	428.533	0.775	0	40	ICAB	
C[C@@H](C(=O)NC(C)(C)C)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	21392289	TYAHFEXWIYBLJD-INIZCTEOSA-N	439.582	0.528	0	40	ICAB	
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c21	35271794	QKPKGDDHOGIEOO-RYTAODMASA-N	434.397	0.025	0	40	ICAB	biogenic,in-vitro
CN(C)c1ccc(NC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cn1	57992814	JXQMGWRYABVRBY-UHFFFAOYSA-N	433.538	0.816	0	40	ICAB	
Cc1cc(NC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)n([C@H]2CCS(=O)(=O)C2)n1	72403746	ZZCCJUFHQSTFJG-ZDUSSCGKSA-N	431.474	0.914	0	40	ICAB	
CSCC[C@H](NC(N)=O)C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1	95348834	IVSOMVRTEUSVOL-GJZGRUSLSA-N	427.958	0.801	0	40	ICAB	
Cn1cnc(S(=O)(=O)N2CCCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)c1	238816457	BOUUQLVSOWBSQS-UHFFFAOYSA-N	440.547	0.507	0	40	ICAB	
COCCn1cnc2cc(C(=O)N(C)[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)ccc21	257244352	IKYDYTPWRSRROX-SFHLNBCPSA-N	429.521	0.469	0	40	ICAB	
CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)c2ccc(OCCCN)cc2)[C@@H](O)[C@H]1O	257303417	SHEMWOHOADMZQJ-ATLSCFEFSA-N	441.492	0.061	0	40	ICAB	
C[C@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)Nc1nccs1	1830843	DILXHGWWMIOHCN-OSBCOHAKSA-N	427.479	0.983	0	40	ICAB	biogenic
Cc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	2645276	NXYPTWJELJNDTI-UHFFFAOYSA-N	425.532	0.670	0	40	ICAB	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5224623	IDEBBPWXWFHKBU-PFAUGDHASA-N	437.445	0.859	0	40	ICAB	in-vitro
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccn2)cc1	9489772	UPQMFLQLEDSUPC-SFHVURJKSA-N	448.501	0.260	0	40	ICAB	
CC(=O)Nc1cccc(NC(=O)Cn2cnc3c(cnn3[C@H]3CCS(=O)(=O)C3)c2=O)c1	23136489	NTFHHKFOXHLHCB-HNNXBMFYSA-N	444.473	0.550	0	40	ICAB	
Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1	30862577	SPDVCFPBROSVGE-UHFFFAOYSA-N	444.513	0.826	0	40	ICAB	
Nc1nc(N)c2c(n1)O[C@]1(CCCN(C(=O)CCNC(=O)c3cncc(O)c3)CC1)C2	257312485	UODSCDQSYJDPAE-FQEVSTJZSA-N	427.465	0.248	0	40	ICAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)NC[C@H]1CCCO1	4056953	BSSFUKWBRRXHLK-OAHLLOKOSA-N	442.501	0.622	0	40	ICAB	
CC1(C)NC(=O)N(CCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O	9446842	HQNACOFMTKHPQG-UHFFFAOYSA-N	440.497	0.769	0	40	ICAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CN(C)Cc1nc3ccccc3c(=O)[nH]1)C2=O	14077027	ZBXZBPJHPCASEM-UHFFFAOYSA-N	426.477	0.887	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)F)cc3C)[C@H]2SC1	19640159	WEDRVWSOQKXMFE-MLGOLLRUSA-N	444.416	0.431	0	40	ICAB	
CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(CC)CC2)cc1	19818692	PYYZXBXPINGXCE-LJQANCHMSA-N	431.537	0.378	0	40	ICAB	
NS(=O)(=O)c1ccc(OCCN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1	27355879	RKRKKBWCTKQIIM-HXUWFJFHSA-N	447.513	0.697	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	247709628	IHORFNLQKOWMTR-DWXOBUMHSA-N	446.891	0.505	0	40	ICAB	
COC1CN(C[C@H]2COC3(CN(C(=O)Nc4ccc5c(c4)OCO5)C3)CS2(=O)=O)C1	2332243015	CAPNSHCUXRBIHK-HNNXBMFYSA-N	439.490	0.146	0	40	ICAB	
C[C@H](OC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12908166	QSLACTRHCMPVEH-GDKCJGSASA-N	427.504	0.658	0	40	ICAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCN(CCO)CC1	20547398	KNSHKTYUBSVGIF-LZJOCLMNSA-N	448.539	0.846	0	40	ICAB	
COc1cc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc(OC)c1OC	28310085	ZYCNIZFBRGWRAU-GFCCVEGCSA-N	425.463	0.816	0	40	ICAB	
COc1ccc(OCC(=O)N[C@H](C)C(=O)N2CCC[C@H](C(=O)CS(C)(=O)=O)C2)cc1	57774991	RRZFHJAILKVPSR-CABCVRRESA-N	440.518	0.431	0	40	ICAB	
CN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)[C@@H]4CCCO4)CC3)n2)CC1	72335885	AAZROCOAIHDZQW-INIZCTEOSA-N	437.566	0.517	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCCc2ccc3c(c2)OCCO3)C1	585290220	OWIBGZNYWKSDMI-RTWAWAEBSA-N	434.514	0.386	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ccnc(C)c2)CCCCOC[C@H](O)[C@@H]1O	643913429	XASWYXVUPCPNIF-ACRUOGEOSA-N	437.537	0.618	0	40	ICAB	
Nc1nc(N)c2nc(NCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1	17040024	IZMQQJRPFCPPQS-LLVKDONJSA-N	440.420	0.244	0	40	ICAB	
O=C(C[C@H]1CCS(=O)(=O)C1)NCCc1cc(N2CCOCC2)nc(N2CCCC2)n1	19291955	ACLFGZNQPASWDM-MRXNPFEDSA-N	437.566	0.397	0	40	ICAB	
COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)c(OC)c1	22933905	MVJJAKXUKGZKAB-UHFFFAOYSA-N	428.555	0.224	0	40	ICAB	
Nc1nc(N)c2ncn([C@H]3CN(C(=O)CCCc4nc5cc(F)ccc5[nH]4)C[C@@H]3O)c2n1	257265376	LYKJFNFITISOOT-KBPBESRZSA-N	439.455	0.773	0	40	ICAB	
O=S1(=O)CC[C@@H](N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)C1	575422932	DNBVDKTXMPHZKN-CHWSQXEVSA-N	427.953	0.705	0	40	ICAB	
CCOc1ncccc1C(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977810	LFOSEKPCGUVTBY-TXCZRRACSA-N	446.460	0.633	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	1085967	QNSWCCCHTNXZTQ-VWXURSGXSA-N	429.381	0.877	0	40	ICAB	
C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC(C(=O)N(C)C)CC1	10054048	AGAJZSNJTJCKMG-KRWDZBQOSA-N	436.578	0.708	0	40	ICAB	
COc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1OC	12444915	FCMFBBAUZHSLQB-UHFFFAOYSA-N	435.506	0.376	0	40	ICAB	
COc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ncccn2)CC1	12444963	QRWYSUSBKIBHOY-UHFFFAOYSA-N	435.506	0.132	0	40	ICAB	
CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1	13566683	TZNWGQIRKSZVHJ-UHFFFAOYSA-N	431.942	0.904	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2Br)CC1)N1CCNC1=O	35325617	LNZIRHOXALCYJC-UHFFFAOYSA-N	431.312	0.307	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	100188101	QNSWCCCHTNXZTQ-IAGYGMIVSA-N	429.381	0.877	0	40	ICAB	
Cn1nc2c(cc1=O)C[C@H](NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2	244986246	JMIPZKWLTHUIRF-MRXNPFEDSA-N	432.502	0.089	0	40	ICAB	
CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2cccc(OCCN)c2)[C@@H](O)[C@@H]1O	257226466	FKSMHFHXDWSNBB-JOCBIADPSA-N	441.492	0.061	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)CC1	408705924	QJNSNTKNZXISNR-UHFFFAOYSA-N	427.479	0.872	0	40	ICAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cnccn3)CC2)cc1	4897691	MDFKMQAABZTNDC-IBGZPJMESA-N	425.489	0.953	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCCCN1CCOCC1)n2C[C@@H](O)c1ccccc1	20059809	UVPINYGRKCAMOF-MRXNPFEDSA-N	428.493	0.291	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2cccc(Cn3cccnc3=O)c2)C[C@@H](C)O1	48325013	LCXGNEVXXYBLCO-IYBDPMFKSA-N	449.533	0.852	0	40	ICAB	
Cc1cc(C(=O)Nc2ccc([C@H]3OCC(=O)N(CC(=O)N(C)C)[C@@H]3CO)cc2)nn1C	72321314	DXURCTSNUQQKJM-YLJYHZDGSA-N	429.477	0.330	0	40	ICAB	biogenic,in-vitro
COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N1CCOCC1	2652346	BUQATAJSIFLFAW-UHFFFAOYSA-N	439.446	0.808	0	40	ICAB	
COc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc4c(c2)OCO4)c(=O)c3=O)cc1	8849172	HYIXRTKXNQPDIH-UHFFFAOYSA-N	437.412	0.933	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ncc(Cl)c3C)[C@H]2SC1	9431524	MUMUPZUTYIGMKN-IUODEOHRSA-N	428.854	0.147	0	40	ICAB	
COc1ccccc1C(=O)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC[C@@H]1CCCO1	9910634	HMVURUQTYIYXIV-ZFWWWQNUSA-N	435.502	0.623	0	40	ICAB	
CC(=O)NCC(=O)N1CCC[C@@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1	19699884	BMWVROAAFJLFOJ-LJQANCHMSA-N	441.532	0.700	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2nc(-c3cccs3)n(C)c2=O)cc1	36708593	WKNSYJSCOAVENB-UHFFFAOYSA-N	435.531	0.991	0	40	ICAB	
CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	100262088	SJJNMJCLZYZKRT-IAGYGMIVSA-N	429.381	0.877	0	40	ICAB	
Cc1nc(S(=O)(=O)N2CCCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cn1C	245026597	NCIDXPJPNSPNRV-UHFFFAOYSA-N	433.490	0.560	0	40	ICAB	
CN1c2ncccc2C(=O)NC12CCN(C(=O)CN1C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C1=O)CC2	248093000	WIQTVHHFVKSLFL-USJZOSNVSA-N	437.500	0.611	0	40	ICAB	
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3nnn(-c4ccccc4F)c3C)[C@H]2O)CC1	257219456	DGVMZIMAOWUHJD-YFVAEKQCSA-N	444.511	0.891	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	2576350	HLVGVJFVAKPFOZ-OXUWNYNTSA-N	427.801	0.386	0	40	ICAB	
CCOC(=O)c1c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2c1CCC2	9283321	DSRGNVFMZCNKJQ-UHFFFAOYSA-N	431.474	0.799	0	40	ICAB	
CC(C)C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C	10850025	LTYRDGSIZHFWGT-UKRRQHHQSA-N	438.506	0.903	0	40	ICAB	
Cn1nc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c2ccccc2c1=O	24244486	FNAZRFTUARSQAE-UHFFFAOYSA-N	436.497	0.961	0	40	ICAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(C)on3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	35290010	PFUGDUGIUYSBSK-HBXZPQQLSA-N	432.477	0.633	0	40	ICAB	
Cc1oc(C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)cc1S(=O)(=O)N1CCCC1	40154415	VUEIRGJXHXSVDQ-CQSZACIVSA-N	433.552	0.774	0	40	ICAB	
COc1ccc(S(=O)(=O)N[C@H](CN2C(=O)COC2=O)c2ccccc2)cc1C(N)=O	225639143	KMJQEXMHKKWFTB-OAHLLOKOSA-N	433.442	0.793	0	40	ICAB	
COCC(=O)N1CCN(C2CCN(C(C)=O)CC2)C[C@@](O)(COc2cccc(F)c2)C1	585282457	KIKWHZHQZYILPS-QFIPXVFZSA-N	437.512	0.737	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CN(c4ccc5nncn5n4)C[C@H]3C2)cc1	1888959392	UVNHGHQBVJSZLQ-HOTGVXAUSA-N	441.517	0.583	0	40	ICAB	
CCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	9577090	RYPUVJAXYIFCGK-INIZCTEOSA-N	429.495	0.083	0	40	ICAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCc1ccccc1	12137484	OSRDXYOWMAXUDR-OAHLLOKOSA-N	435.502	0.317	0	40	ICAB	
CCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C	17440305	COCDSHDACLBJLT-UHFFFAOYSA-N	435.488	0.929	0	40	ICAB	
CC(=O)N1Cc2cc(C)ccc2OC2(CCN(C(=O)CN[C@H]3C=CS(=O)(=O)C3)CC2)C1	19219518	WPLVSEZFDHLIDH-IBGZPJMESA-N	447.557	0.997	0	40	ICAB	
O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1ccco1)N1CCc2ccccc2C1	22907315	WGDXTLYFNNCJBO-HXUWFJFHSA-N	426.517	0.944	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2CCN(C(=O)C3CC3)CC2)cc1	36386397	AUIKSNRIZDPYCP-UHFFFAOYSA-N	436.578	0.888	0	40	ICAB	
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1	58181065	GAWFBFCDTFFOBZ-UHFFFAOYSA-N	431.474	0.200	0	40	ICAB	
CCOCCCNC(=O)c1ncn2c1CN(CC(=O)NC)S(=O)(=O)c1ccccc1-2	96147499	GMYBNOGGELZXGY-UHFFFAOYSA-N	435.506	0.279	0	40	ICAB	
O=C(CCn1ccc(=O)[nH]c1=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1	225543650	DGFGKXVAXRLNNN-UHFFFAOYSA-N	442.451	0.421	0	40	ICAB	
Cc1ccc(OCC2(O)CCN(CC(=O)Nc3cc(=O)n(C)c(=O)n3C)CC2)cc1C	2037916028	ISUPXQAOJGOMOY-UHFFFAOYSA-N	430.505	0.545	0	40	ICAB	
COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2cc(C(C)=O)[nH]n2)C1	2055793520	NOHVHIGCWUBIGP-FQEVSTJZSA-N	429.481	0.449	0	40	ICAB	
CCOc1ccccc1C(=O)NCC(=O)OCC(=O)NC(=O)[C@H]1COc2ccccc2O1	3366091	BDRIHIMYYFSBHZ-GOSISDBHSA-N	442.424	0.841	0	40	ICAB	
O=C(CNC(=O)COc1ccccc1)NCc1ccccc1S(=O)(=O)N1CCOCC1	8988622	PLKPPAXZISJLJX-UHFFFAOYSA-N	447.513	0.519	0	40	ICAB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1	9576653	OZKZHQVNWYJJCB-SFHVURJKSA-N	435.477	0.995	0	40	ICAB	
CCOC(=O)C1=C(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)NC(=O)NC1	11320430	FJRNEOQEBMOFCF-UHFFFAOYSA-N	442.519	0.325	0	40	ICAB	
COc1ncc([C@]2(O)CC[C@H]3CN(Cc4cnc(N5CCOCC5)nc4)C[C@H]32)c(OC)n1	19594865	BBLFNZDQLITSHA-AQOAWAETSA-N	442.520	0.850	0	40	ICAB	
COc1cc2ncn(CC(=O)NCCC(=O)NCc3ccccn3)c(=O)c2cc1OC	20760860	HMYHSMFEPKKGBD-UHFFFAOYSA-N	425.445	0.631	0	40	ICAB	biogenic
C[C@@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(C(=O)c2ccccc2)c1	31417974	PBTXSZZKPHBHMA-IFMPTUIRSA-N	430.409	0.457	0	40	ICAB	endogenous,world
O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1C[C@H]1CCCO1)OCO3	57642780	NJLOUKKWZXETGL-MRXNPFEDSA-N	442.476	0.807	0	40	ICAB	
CC[C@]1(C)NC(=O)N(NC(=O)CN2CCN(C(=O)c3n[nH]c4ccccc34)CC2)C1=O	58218452	BEVCUMVCMFBRGB-FQEVSTJZSA-N	427.465	0.072	0	40	ICAB	
COCCn1cc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc2c1=O	72405399	HUUWQOVDVIZPCA-INIZCTEOSA-N	433.530	0.593	0	40	ICAB	
CS(=O)(=O)N1CCN(Cc2c(O)occ(CN3CCc4ccccc4C3)c2=O)CC1	101374058	ASOKEPHKHJZRMJ-UHFFFAOYSA-N	433.530	0.981	0	40	ICAB	
C[C@H]1C[C@@H](C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCC([C@@]3(C)NC(=O)NC3=O)CC1)C2=O	535290967	ZBERJJITHPIZTD-VMNLXKDOSA-N	433.509	0.570	0	40	ICAB	
CS(=O)(=O)N1C[C@@H]2COCCN2C2(CN(C(=O)c3ccc(C(F)(F)F)cc3)C2)C1	604382645	WUTFXBCUBIYWFV-OAHLLOKOSA-N	433.452	0.876	0	40	ICAB	biogenic,in-vitro
CNC(=O)CC1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1	673761513	CGSTVODVCUQFOU-UHFFFAOYSA-N	438.554	0.543	0	40	ICAB	
O=C(N[C@@H]1CO[C@H](Cn2cc(Cl)c(O)nc2=O)[C@@H](O)[C@H]1O)c1ccccc1Cl	1615117113	FQCAYASTAXTEKG-YIYPIFLZSA-N	430.244	0.175	0	40	ICAB	
CC(=O)O[C@@H]1CO[C@@H](n2cnc3c(=S)nc(N)[nH]c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4991319	SSDMUAGUBCKTPL-SDBHATRESA-N	425.423	0.395	0	40	ICAB	
CCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O	14230924	OHVMWEHMIJXEJX-UHFFFAOYSA-N	448.423	0.780	0	40	ICAB	
CN(Cc1nnnn1-c1ccc(S(C)(=O)=O)cc1)[C@@H]1CCCN(c2cccnn2)C1	95950830	PFNMLQSOFBBECY-MRXNPFEDSA-N	428.522	0.957	0	40	ICAB	
O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccc(-n3cncn3)nn2)CC1	96124282	BNLZIJIRLYETKY-UHFFFAOYSA-N	427.490	0.570	0	40	ICAB	
CC(C)CC(=O)N1CCN(C(=O)c2cncs2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586525	MFBVXJPFDGCXKX-FRQCXROJSA-N	443.566	0.353	0	40	ICAB	
CCOC(=O)C1=c2s/c(=C\c3ccco3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccco1	2207852	XSTOEXWWXLJYTB-ZVHGMHCTSA-N	442.449	0.736	0	40	ICAB	
CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccc(S(N)(=O)=O)cc1	10213564	OUCUXWUKQXATCR-GOSISDBHSA-N	437.543	0.379	0	40	ICAB	
CN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)c4ccn(C)n4)CC3)n2)CC1	19290887	QDFILWVKELVHLT-UHFFFAOYSA-N	447.565	0.385	0	40	ICAB	
COc1ccccc1N1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccncc3)[C@H]3CO[C@@H]2O3)CC1	20463826	YRNLUHYQHIKWCG-FWKCKQQBSA-N	426.517	0.855	0	40	ICAB	biogenic,in-vitro
CCOC(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1	40120732	HYQAQFKUVOZZHP-UHFFFAOYSA-N	429.495	0.625	0	40	ICAB	
NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1	56998028	FFAHOEKCSCODBF-OALUTQOASA-N	449.554	0.391	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC(Oc3ncccc3Cl)CC2)n(C)c1=O	96096880	NQGAXTLPXNNZPT-UHFFFAOYSA-N	432.868	0.552	0	40	ICAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CN1CCN(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1	102679734	VGDIESMXHMPLAM-UXXFXACISA-N	436.512	0.133	0	40	ICAB	
O=C(CN1C(=O)CCC1=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1	257292569	QMDIREKYCOQJFE-MZLICYQSSA-N	443.544	0.825	0	40	ICAB	
CCc1ccc(OC[C@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	5360467	LAPLSNBKINGRDW-MRXNPFEDSA-N	442.520	0.177	0	40	ICAB	
COC(=O)Cn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)c(C)n23)n(C)c1=O	9713129	QVQYHICELFHZEH-UHFFFAOYSA-N	441.444	0.946	0	40	ICAB	
Cc1nn(-c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2CC(C)C)c(C)c1C	12518211	CZSGDJILGXVZAI-UHFFFAOYSA-N	443.552	0.996	0	40	ICAB	
O=C(NCCCCCCNC(=O)O[C@@H]1CCS(=O)(=O)C1)O[C@H]1CCS(=O)(=O)C1	12658209	PZOSMQKMBMZNNG-OKILXGFUSA-N	440.540	0.373	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)CC1	12745704	XXOVLGAKAIEJGB-KRWDZBQOSA-N	447.517	0.718	0	40	ICAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCCN1CCOCC1	17171340	JELJMWJEMDYABO-UHFFFAOYSA-N	425.551	0.479	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCNC(=O)c2cccs2)c1	58157534	DNLJAVIIGQEJOH-UHFFFAOYSA-N	440.547	0.487	0	40	ICAB	
CC[C@@H]1NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O	78990764	TWQGTEOOJDCKJF-ZDUSSCGKSA-N	444.897	0.630	0	40	ICAB	
CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(Cc2ccc(OCCOCCO)cc2)C[C@H]1O	257205367	AYSAAJPGFLMDEE-MISYRCLQSA-N	440.537	0.895	0	40	ICAB	
Nc1nc(N)c2c(n1)O[C@@]1(CCCN(C(=O)CCCNC(=O)c3cncc(O)c3)CC1)C2	257227397	FPBYYKZHMPQYDT-OAQYLSRUSA-N	441.492	0.638	0	40	ICAB	
Cn1cc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)C4CC4)C[C@H]2CO3)cn1	1772594500	GMUDZRRGWJAALB-INIZCTEOSA-N	431.518	0.896	0	40	ICAB	
O=C(CNC(=O)C(=O)NCc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	8922901	UALIFKUKJDINSC-UHFFFAOYSA-N	444.513	0.842	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)[C@H]1CCS(=O)(=O)C1	8945158	XZFBYAAITZFCCY-KPZWWZAWSA-N	425.532	0.867	0	40	ICAB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1	9600197	XLFXHAOFTRDALH-KRWDZBQOSA-N	439.440	0.744	0	40	ICAB	
CC(=O)Oc1ccc(C(=O)COC(=O)CNC(=O)CNS(=O)(=O)c2ccccc2)cc1	10042144	CRKQZCNFUJZYFF-UHFFFAOYSA-N	448.453	0.433	0	40	ICAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2[C@H]1c1ccc(O)c(OC)c1	13998323	GTZZTEGZDZJWID-DZXKJOIRSA-N	432.454	0.637	0	40	ICAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O	14200496	NKYHMTWZCHPRHH-OAQYLSRUSA-N	446.427	0.415	0	40	ICAB	
Cc1noc(C)c1CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)CC1	40108772	NMWCVSNIBJIARQ-UHFFFAOYSA-N	438.506	0.863	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)CC2)no1	56938888	UHCIRIOPIFBVDL-INIZCTEOSA-N	436.538	0.917	0	40	ICAB	
O=C1N[C@]2(CCSC2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9491966	HJEATRSZARWLKK-KXBFYZLASA-N	437.543	0.630	0	40	ICAB	
C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O	9614213	GLRVOMRWBWBVEW-DJJJIMSYSA-N	441.456	0.910	0	40	ICAB	
Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1	12080723	ATRAEZCJBLTZAL-LJQANCHMSA-N	425.441	0.955	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cc(C(F)(F)F)n(C)n3)[C@H]2SC1	19646961	XKUDAVBEVWNXBA-QMTHXVAHSA-N	448.379	0.354	0	40	ICAB	
COc1ccc([C@H](NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c2nccn2C)cc1	32905566	SEXXQZSLVOGWII-KRWDZBQOSA-N	434.456	0.894	0	40	ICAB	
O=C(C[C@@H]1C[C@H]2O[C@H](CNC(=O)N3CCOCC3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1	604381999	YHGQONMGHPIBOB-PNDFQMOFSA-N	437.468	0.160	0	40	ICAB	biogenic,in-vitro
Cn1cc(C2=NO[C@H](C(=O)NCCC(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cn1	1543177183	GYYPHUUBVAATKN-IBGZPJMESA-N	428.468	0.907	0	40	ICAB	
Cn1ccnc1[C@]1(CNC(=O)c2ccc(Cn3cc(Cl)cn3)s2)NC(=O)NC1=O	1616035206	QKIZSEXMADPSAN-KRWDZBQOSA-N	433.881	0.845	0	40	ICAB	
C[C@@H](O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1	632675	GEKJYMLRSYBGGN-ZYHUDNBSSA-N	440.909	0.990	0	40	ICAB	
O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(c2ncccn2)CC1	9797082	WFOCPRAJHHZORJ-INIZCTEOSA-N	426.502	0.739	0	40	ICAB	
O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)NC1CC1	12321094	ZPGVMJZXLRSHNT-LBPRGKRZSA-N	437.547	0.877	0	40	ICAB	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1	12870894	WQGXQYKZNLCOCC-INIZCTEOSA-N	442.513	0.091	0	40	ICAB	biogenic
C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@H](C)c1ccc(F)cc1	15181693	HYGVBGLWDUGJCO-VXGBXAGGSA-N	431.424	0.382	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NC[C@@H]1CCCO1	35362469	IEKJWGNJWPPZMR-INIZCTEOSA-N	439.534	0.449	0	40	ICAB	
CCOC(=O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	60329939	SEGJEKAWQQKDJG-UHFFFAOYSA-N	437.562	0.893	0	40	ICAB	
C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(Cc2nnc3n2CCCCC3)CC1	65625510	XVAATRCNAGCEQB-IRXDYDNUSA-N	438.598	0.156	0	40	ICAB	
C[C@@H](C(=O)NCCn1nnn(-c2cccs2)c1=O)c1nn(C)c(=O)c2ccccc12	72341051	ICRMKVCQRMJZGN-GFCCVEGCSA-N	425.474	0.657	0	40	ICAB	
CS(=O)(=O)N1Cc2ccccc2OC2(CCN(C(=O)Cn3cccnc3=O)CC2)C1	72394368	QITCOELIVABEFZ-UHFFFAOYSA-N	432.502	0.459	0	40	ICAB	
O=C1C[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2ccc(O)cc2)N1	643559717	FPKVBCCHKVOSPQ-IRXDYDNUSA-N	441.440	0.201	0	40	ICAB	
O=C1NC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CC1CC1)CC2	1548889494	HCLZMHHQFZQVTC-MSOLQXFVSA-N	449.573	0.954	0	40	ICAB	
Cn1c(O)nc(N2C[C@@H]3CN(S(=O)(=O)c4ccc(-n5cccn5)cc4)C[C@H]3C2)cc1=O	1888919417	FIPDLCSKVSYLNQ-HUUCEWRRSA-N	442.501	0.429	0	40	ICAB	
COC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	13424306	NEMGDAPNWPUQFO-BMFZPTHFSA-N	437.493	0.277	0	40	ICAB	
C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@H](C)c1ccc(F)cc1	15181697	HYGVBGLWDUGJCO-NEPJUHHUSA-N	431.424	0.382	0	40	ICAB	
COc1ccc2[nH]c(=O)c(CN(CCO)C(=S)NCCCN3CCOCC3)cc2c1	19824789	SSVKAXHTMWLMFZ-UHFFFAOYSA-N	434.562	0.928	0	40	ICAB	
NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1	35595089	FFAHOEKCSCODBF-RTBURBONSA-N	449.554	0.391	0	40	ICAB	
CC(C)C(=O)Nc1nc2c(nc(OCc3ccccc3)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	43771685	BYOYFYXCACQEQZ-RRFJBIMHSA-N	443.460	0.934	0	40	ICAB	
CCCCNC(=O)CN1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1	48290291	FUKRGKQSYXVTEL-UHFFFAOYSA-N	444.941	0.894	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)C2CN(C(=O)COc3ccccc3F)C2)cc1	70637430	ODLGLTBXYLALHI-UHFFFAOYSA-N	435.477	0.669	0	40	ICAB	
COCCN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	105352359	SYBQALHEBYPZNF-UZLLUDBASA-N	438.278	0.197	0	40	ICAB	
Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)Nc3ccc(F)cc3)[C@@H](O)[C@H]2O1	225520787	NOBMXNWKYWTMTL-AFJOWOCMSA-N	447.467	0.673	0	40	ICAB	biogenic,in-vitro
COc1ccc([C@H]2C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]3CCC[C@H]3O2)cc1O	257252486	JUYYZWLPONSIQJ-UJSIEKGOSA-N	426.462	0.216	0	40	ICAB	
CC(=O)N1CCN(C[C@]2(O)CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)C2)CC1	257329866	XLVGSPZQDYWCEY-JOCHJYFZSA-N	432.521	0.387	0	40	ICAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)CC1	408627194	YIPSBDRVGSJRCX-UHFFFAOYSA-N	425.507	0.930	0	40	ICAB	
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	8862306	DBAXQNGFKIWZTJ-UHFFFAOYSA-N	435.488	0.612	0	40	ICAB	
Cc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2ccccc2Cl)n1	12231776	SOEFTKBYFZXYTC-UHFFFAOYSA-N	441.879	0.886	0	40	ICAB	
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N1CCOCC1)Nc1ccc(OC(F)(F)F)cc1	20464813	DBQLRVAQMZALQL-QKPAOTATSA-N	435.399	0.528	0	40	ICAB	biogenic,in-vitro
CCN(C(=O)COC(=O)c1cnc(C)cn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21945308	HASROUHYMXYQDY-UHFFFAOYSA-N	438.444	0.475	0	40	ICAB	
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1	22921780	DZPMGMLVZDUOTB-SFHVURJKSA-N	435.546	0.711	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)cc1	9489769	CCLLRJJYPRYELP-GOSISDBHSA-N	432.502	0.560	0	40	ICAB	
CCN1CCN(S(=O)(=O)CCNC(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)CC1	12422851	KBANIDDDMDBYMA-OAHLLOKOSA-N	426.514	0.262	0	40	ICAB	
Cc1ccc(N2C[C@H](C(=O)Nc3ccc(-n4nnn(CC(N)=O)c4=O)cc3)CC2=O)cc1C	77100181	RSELRGTZCOVBLX-OAHLLOKOSA-N	449.471	0.523	0	40	ICAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCO	101488182	GDIQVLDMJGPEIA-SOUVJXGZSA-N	429.514	0.524	0	40	ICAB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1	8790050	IMWXYFOBMBVTQY-RYSNWHEDSA-N	442.513	0.267	0	40	ICAB	biogenic
CCOCCCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)(=O)C2	10219744	HTLUJHBCTLOICA-UHFFFAOYSA-N	436.490	0.791	0	40	ICAB	
CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCOCC1	12681292	PTSQEJSCTCPPHD-UHFFFAOYSA-N	441.550	0.743	0	40	ICAB	
COc1ccc(Cn2nnnc2SCC(=O)N2CCN(c3ncccn3)CC2)cc1	13128237	PEJZWJQCPJBRKF-UHFFFAOYSA-N	426.506	0.961	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCN2C[C@H](C)O[C@H](C)C2)c1	31646422	HWGXUEMQNJHVRM-IYBDPMFKSA-N	428.555	0.104	0	40	ICAB	
COc1ccc([C@@H](NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c2nccn2C)cc1	32905565	SEXXQZSLVOGWII-QGZVFWFLSA-N	434.456	0.894	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCN3CCOCC3)c2c1	33002204	PBJVORBGIHXSLZ-UHFFFAOYSA-N	436.534	0.621	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)C(F)(F)c3ccccc3)CC2)cc1C(N)=O	40115929	FPTHADCMUJMPOX-UHFFFAOYSA-N	426.445	0.749	0	40	ICAB	
C[C@H](O)CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NC[C@H](C)O)cc2)cc1	41097226	YONUHWJKXQTQST-KBPBESRZSA-N	444.531	0.797	0	40	ICAB	
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CC(=O)O)c1=O	96222559	WZZSPLLSUBXEIW-CYBMUJFWSA-N	429.429	0.832	0	40	ICAB	biogenic
COc1ccccc1NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	101169364	ZLYTWGODQDNTCZ-IPMKNSEASA-N	439.417	0.992	0	40	ICAB	
CC(=O)N1CCN([C@H]2CCN(C(=O)c3nnn(-c4ccc(F)cc4)c3C)CC[C@@H]2O)CC1	257243720	IIGKNQMKWJKDFC-PMACEKPBSA-N	444.511	0.844	0	40	ICAB	
COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NC4CCN(C(C)=O)CC4)[C@H]4CO[C@@H]3O4)c2cc1OC	952844773	IHKLGFHNEZCVPP-CSEOROSGSA-N	446.504	0.680	0	40	ICAB	biogenic,in-vitro
C[C@@H](O)c1cn(C2CN(C(=O)[C@@H]3CN(Cc4nc(O)c5ccccc5n4)CCO3)C2)nn1	1116639895	AYSMNBRWNYZUFM-ACJLOTCBSA-N	439.476	0.265	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2cc(=O)n3ccccc3n2)c1	18963896	XDSSLOROBXJBLQ-UHFFFAOYSA-N	446.485	0.706	0	40	ICAB	
O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1cc(Cl)ccc1-n1cncn1	22798141	UIRKKKSXFQCYRV-UHFFFAOYSA-N	447.927	0.336	0	40	ICAB	
CCCS(=O)(=O)NC1CCN(C(=O)NCc2cccnc2N2CCOCC2)CC1	31121988	LOJXBCNYXQELSK-UHFFFAOYSA-N	425.555	0.922	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCN2C[C@H](C)O[C@@H](C)C2)c1	31646424	HWGXUEMQNJHVRM-HOTGVXAUSA-N	428.555	0.104	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)CC1	48984769	YCCXIIUCDYQIRS-UHFFFAOYSA-N	449.580	0.099	0	40	ICAB	
Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(N)=O)CC1	57389608	SKDWNVRIEWERKC-UHFFFAOYSA-N	445.911	0.193	0	40	ICAB	
NC(=O)[C@H]1CCCN(CCCNC(=O)Nc2cccc(CN3CCC[C@H]3C(N)=O)c2)C1	588769883	AHTHRJLHGLIPLB-HKUYNNGSSA-N	430.553	0.845	0	40	ICAB	
COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(Cc1nc3ccccc3n1C)CC2	1772595203	BQAYDCXFONAXLL-HXUWFJFHSA-N	426.565	0.970	0	40	ICAB	
COc1cc2c(c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1)C(=O)C[C@H](c1ccc(O)cc1)O2	5742781	NEPMMBQHELYZIW-MQVQQYNVSA-N	448.424	0.286	0	40	ICAB	
CCOC(=O)[C@H]1CCCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1	9507055	GHHQFWWGQFCTTD-INIZCTEOSA-N	443.504	0.405	0	40	ICAB	
C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)C1=O	11904047	TYSNMOFFDBFMLY-CYBMUJFWSA-N	430.504	0.527	0	40	ICAB	
CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1	12521387	JDPACVYGMKFYSY-UHFFFAOYSA-N	445.544	0.836	0	40	ICAB	
CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	12756993	SZRJLLXFWNRLBO-CJNGLKHVSA-N	449.485	0.925	0	40	ICAB	
CN(CC(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1)S(=O)(=O)c1ccc(F)cc1	19585916	NWOAJECDBDCNFU-UHFFFAOYSA-N	449.508	0.658	0	40	ICAB	
CN(CCO)C(=O)c1cc([C@@H]2CN(C(=O)CN3CCCC3=O)CCO2)nc2ccccc12	19759787	WAVXSAYNEVEFOK-FQEVSTJZSA-N	440.500	0.821	0	40	ICAB	
CC[C@H](C(=O)Nc1cc(C)on1)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	32825373	XSUIPRPCDFEWSE-OWCLPIDISA-N	429.543	0.672	0	40	ICAB	
CCCNC(=O)OCC1=C(COC(=O)NCCC)[C@@H]2O[C@@H]1C(C(=O)OC)=C2C(=O)OC	104204728	UCMKJPUXYKNEIL-HOTGVXAUSA-N	440.449	0.979	0	40	ICAB	
O=C1N[C@H]2OCC[C@H]2[C@H](C2CCN(C(=O)CNS(=O)(=O)c3cccs3)CC2)N1	257221958	DRHHWAHYUCUTEI-RCBQFDQVSA-N	428.536	0.309	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2C[C@@H]3CN(c4ccc5nncn5n4)C[C@@H]3C2)c1	1888944382	UKWVEUKTQNJNDL-OKILXGFUSA-N	430.490	0.898	0	40	ICAB	
O=C1N[C@@]2(CCSC2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9491968	HJEATRSZARWLKK-HNAYVOBHSA-N	437.543	0.630	0	40	ICAB	
Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1ccco1	9507265	UPCBGNZFWNOHGC-UHFFFAOYSA-N	448.530	0.877	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCCN2C(=O)NC(C)(C)C2=O)CC1	10665048	LKZDJUGGLFGQFZ-UHFFFAOYSA-N	441.510	0.235	0	40	ICAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)OCC(=O)N1CCN(c2ccccn2)CC1	14854017	IIOCHWLJKYBOPF-UHFFFAOYSA-N	444.469	0.118	0	40	ICAB	
Cc1n[nH]cc1C(=O)N1CCC(c2nc(N3CCOCC3)ncc2S(C)(=O)=O)CC1	19582296	VUJFQLXTACXAOZ-UHFFFAOYSA-N	434.522	0.768	0	40	ICAB	
CC(C)NC(=O)C(=O)NCCN1CCN(C(=O)c2ccccc2Br)CC1	19831510	VPDNAYLDOWQVTM-UHFFFAOYSA-N	425.327	0.848	0	40	ICAB	
NS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1	21699084	NXSKYNXZGGIQNH-HNNXBMFYSA-N	431.561	0.747	0	40	ICAB	
CN1c2ccccc2N(CCNS(=O)(=O)c2ccc(OCC(N)=O)cc2)S1(=O)=O	253473215	SQWAHXKXYMOJSI-UHFFFAOYSA-N	440.503	0.030	0	40	ICAB	
CC[C@H](CN1CCOCC1)NC(=O)Nc1ccc(NC(=O)CCN2C(=O)CNC2=O)cc1	1203182896	HYGNVYUYPCZMQD-OAHLLOKOSA-N	446.508	0.799	0	40	ICAB	
O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)NCc1ccc2c(c1)OCO2	8848950	FINDKAPUBQJYLI-UHFFFAOYSA-N	439.403	0.741	0	40	ICAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCc1nnc2ccccn12	8878066	HLSLGSSXNNUXOJ-UHFFFAOYSA-N	432.487	0.368	0	40	ICAB	
Nc1c(Cc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n1Cc1ccccc1	9970915	ZJAFKAIGJDLMDR-UHFFFAOYSA-N	446.467	0.238	0	40	ICAB	
O=CN1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1	10284512	VKYIHTDNQZZJDI-UHFFFAOYSA-N	445.497	0.954	0	40	ICAB	
COCCN(C(=O)COC(=O)[C@H]1C[C@@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12867650	CDVZSZWZLIFEPF-ZFWWWQNUSA-N	430.461	0.346	0	40	ICAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	13014352	PGKFATKLIUZETQ-ROUUACIJSA-N	449.504	1.000	0	40	ICAB	
O=CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc3ccccc23)CC1	19961742	HQCOKKOHRXPRNA-HXUWFJFHSA-N	437.500	0.269	0	40	ICAB	
CN(CCCC(=O)N1CCN(CC(=O)NC2CC2)CC1)S(=O)(=O)c1cccs1	25394908	IUHKGGJVUOUSQB-UHFFFAOYSA-N	428.580	0.572	0	40	ICAB	
Cn1ncc2c(=O)n(CCC(=O)NCCS(=O)(=O)N3CCc4ccccc43)cnc21	48252079	FISJRTGHHGTQOR-UHFFFAOYSA-N	430.490	0.029	0	40	ICAB	
C[C@@H]1CCCN(c2ncc3c(n2)[C@H]2CN(S(=O)(=O)C4CC4)C[C@H]2S(=O)(=O)C3)C1	96252026	WCOMGIJIDCYOTA-UHOFOFEASA-N	426.564	0.901	0	40	ICAB	
COC(=O)c1sccc1S(=O)(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1	206911355	CJGDGQSBIBQRTM-UHFFFAOYSA-N	435.491	0.416	0	40	ICAB	
CN(C(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257285542	PHQYVBGTPAFZCH-IIAWOOMASA-N	425.411	0.977	0	40	ICAB	
CCOc1ccc(-c2cc(C(=O)N(C)[C@@H]3CC[C@@H](N4CCNC(=O)C4)[C@@H]3O)[nH]n2)cc1	257326642	WYAKUTLCBPCAGS-SFHLNBCPSA-N	427.505	0.871	0	40	ICAB	
C[C@H](C(=O)N(C)CCN(C)C(=O)[C@@H](C)n1nnnc1C(C)(C)C)n1nnnc1C(C)(C)C	544613134	QMEYQJORRUCXSH-ZIAGYGMSSA-N	448.576	0.994	0	40	ICAB	
CNC(=O)[C@H]1CN([C@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)CCN(S(C)(=O)=O)C1	585289142	MYWZWPMPFOXUAG-GDAAHCPNSA-N	425.551	0.287	0	40	ICAB	
COCCN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)CCN2C12CCOCC2	1772595537	DPHIZPYDCUNKQK-GOSISDBHSA-N	439.534	0.365	0	40	ICAB	
Cc1coc2cc3oc(=O)c(CC(=O)NCC(=O)NCC(=O)NCC(=O)O)c(C)c3cc12	2112867	CITYLSVVRUKHTR-UHFFFAOYSA-N	443.412	0.132	0	40	ICAB	biogenic
Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1	2809359	AMMOMNPFULSSJI-UHFFFAOYSA-N	440.547	0.425	0	40	ICAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1	9034090	PFAKDUZAVJIMCH-GDAOTKPNSA-N	438.458	0.167	0	40	ICAB	biogenic
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(C(C)=O)CC1	13732154	PWHGPKYHYACPNY-UHFFFAOYSA-N	445.519	0.005	0	40	ICAB	
CCCNC(=O)CN1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	16839088	IKQKYRCOAYIFCN-UHFFFAOYSA-N	436.516	0.960	0	40	ICAB	
O=C(COC(=O)CNC1=NS(=O)(=O)c2ccccc21)NC(=O)NCc1ccccc1	20853293	JNRWZFXVFRMHLB-UHFFFAOYSA-N	430.442	0.294	0	40	ICAB	
COc1cccc(NC(=O)[C@H](C)OC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	32669962	YFOFYAQLLQSXDQ-JSGCOSHPSA-N	437.474	0.731	0	40	ICAB	
C[C@H](C(=O)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	101645976	DSSSHPJSXMUQTB-NEWSRXKRSA-N	449.511	0.678	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)CC2)cc1	102317630	DCCYOADLFGCJKH-FVCZOJIISA-N	443.525	0.635	0	40	ICAB	
O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)c3cnccn3)CC2)CN1	643565100	BBQXYXDGOHYZQT-RBUKOAKNSA-N	440.500	0.562	0	40	ICAB	
CCOC(=O)[C@@H](Cc1ccc(O)c(N(CCO)CCO)c1)N1C(=O)c2ccccc2C1=O	1701263	WXAYXLHKGTZWPF-LJQANCHMSA-N	442.468	0.954	0	40	ICAB	
O=C(Cn1cnc2ccccc2c1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12569329	KSZSNUYBHRIILP-HXUWFJFHSA-N	434.452	0.907	0	40	ICAB	
COC(=O)CC(=O)[C@@H](C(=O)OC)C(c1cccs1)[C@H](C(=O)CC(=O)OC)C(=O)OC	15441722	ZKRWAWLJUAZOGD-SJPCQFCGSA-N	442.442	0.675	0	40	ICAB	
C[C@@]1(NC(=O)CN2CC[C@@]3(CCC2=O)CNC(=O)c2ccccc2O3)CCS(=O)(=O)C1	19461304	WKXAWTUJURRMPH-RTWAWAEBSA-N	449.529	0.254	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3ncc(Cl)c3C)[C@@H]2SC1	19637214	ICFQQTYZKVRPQK-CVKUXFQVSA-N	442.881	0.708	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1	20104314	XFJCVBBGHZBAPQ-MRXNPFEDSA-N	444.579	0.038	0	40	ICAB	
COC(=O)C1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3cccc(OC)c3)[C@H]3CO[C@@H]2O3)CC1	20463642	OPNIIQUGUXMLQR-YFYQMDMQSA-N	435.477	0.555	0	40	ICAB	biogenic,in-vitro
O=C(COc1cc(OCC(=O)N2CCNC2=O)c(Cl)cc1Cl)N1CCNC1=O	23046158	BLOAQOOJRFFUAG-UHFFFAOYSA-N	431.232	0.855	0	40	ICAB	
O=C(COC(=O)CN1C(=O)NC2(CCCCC2)C1=O)NC[C@H]1COc2ccccc2O1	23220859	QQZBCEYGLVHJCV-AWEZNQCLSA-N	431.445	0.741	0	40	ICAB	
CN1CCN(C(=O)[C@@H]2CN(C(=O)Cn3cnc4ccccc4c3=O)c3ccccc3O2)CC1	32936581	OTYQDJUMZSKGFT-NRFANRHFSA-N	447.495	0.965	0	40	ICAB	
Cc1ccc(NS(=O)(=O)N2C[C@H](C)OC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	84190069	NCFUAJKBTIUZNP-GJZGRUSLSA-N	433.552	0.782	0	40	ICAB	
CN(C)C(=O)CN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC(=O)N(C)C)[C@H]2CC1	96145844	SRZYEZLUKGPAGG-HOTGVXAUSA-N	438.550	0.079	0	40	ICAB	
Cc1cnc(N)nc1C1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1	585291287	MWOQGGGKPJQDIF-NQIIRXRSSA-N	447.561	0.343	0	40	ICAB	
CSc1ncc(Br)c(=NC2CCN(c3cn(C)c(=O)n(C)c3=O)CC2)[nH]1	1889108807	SYLJASIRTGSYIW-UHFFFAOYSA-N	441.355	0.861	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccccc2F)cc1	20790307	BIKNBCUWNKUBDO-UHFFFAOYSA-N	437.449	0.105	0	40	ICAB	
CN(C)C[C@H](c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1	21981415	GRDOISGIGBUYGA-REBNMZDTSA-N	439.505	0.298	0	40	ICAB	in-vitro
Cc1cc(C)n(-c2ccc(=O)n([C@@H](C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2)n1	70655930	MLCXDMSYAIDZPQ-HNNXBMFYSA-N	444.517	0.613	0	40	ICAB	
Cc1ncnc(N2C[C@@H]3CN(S(=O)(=O)c4ccc(OCC(N)=O)cc4)C[C@H]3C2)c1C	1888906708	WGZPVGOEZCKCNF-HZPDHXFCSA-N	431.518	0.714	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c12	4404502	ZCOLJUOHXJRHDI-FYIGHOIKSA-N	432.381	0.050	0	40	ICAB	in-man
CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(OC)cc1	9284124	WIYUQFAQDIALGL-UHFFFAOYSA-N	430.490	0.928	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccn2)cc1C	9489750	RAZQCEOUKYGIII-SFHVURJKSA-N	448.501	0.178	0	40	ICAB	
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	12495605	OZBAVEKZGSOMOJ-KMHBYZIFSA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
Cn1c(CNC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc(=O)n(C)c1=O	13593485	XUPBVNUPXJTDQO-UHFFFAOYSA-N	430.486	0.222	0	40	ICAB	
CN(C)C(=O)CN1CCC[C@@H](N2C(=O)NC3(CCN(C(=O)c4ccccc4)CC3)C2=O)C1	19699680	OEXPLCRBEHWOEE-GOSISDBHSA-N	441.532	0.766	0	40	ICAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)CCN1	24758956	VCDMJEFYHNJUOF-UHFFFAOYSA-N	428.514	0.770	0	40	ICAB	
CCN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[C@H]1CCS(=O)(=O)C1	32954628	FJCZWQIMPFLZHL-INIZCTEOSA-N	433.486	0.484	0	40	ICAB	
O=C(O)[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O	85487691	JBFOLLJCGUCDQP-YRIDSSQKSA-N	446.364	0.142	0	40	ICAB	biogenic,in-vitro
COc1ncc(CN2CCO[C@]3(CO[C@@H](C(=O)N4CCC[C@H](C(N)=O)C4)C3)C2)cc1C	2056226120	KTIWLCDYEXYZRB-SVMVAKDDSA-N	432.521	0.482	0	40	ICAB	
C[C@H]1Cc2cc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)ccc2N1S(C)(=O)=O	14116402	YGQCCUGJRZMJTN-WMLDXEAASA-N	441.575	0.342	0	40	ICAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1C	20031386	PWHYGFDOSGROJP-CYBMUJFWSA-N	441.531	0.634	0	40	ICAB	
COC(=O)C1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3ccc(OC)cc3)[C@H]3CO[C@@H]2O3)CC1	20463611	FNHNNPZRGQGTMD-YFYQMDMQSA-N	435.477	0.555	0	40	ICAB	biogenic,in-vitro
O=C(NCCCN1CCOCC1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12	22628362	FPDNYADOGYKXGY-UHFFFAOYSA-N	442.516	0.521	0	40	ICAB	
CC(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)N(C)C	23188897	RCKCBLPZARVNNI-QGZVFWFLSA-N	427.571	0.227	0	40	ICAB	
Cc1cc(CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)nc(C2CCNCC2)n1	257333696	YCQPIEHOTIRSEF-ROUUACIJSA-N	449.552	0.277	0	40	ICAB	
CN(C[C@@H](O)CO)C(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2	643575303	HJLDCFHOBHEOJV-HXUWFJFHSA-N	428.485	0.841	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cccc(C)n2)CCCCOC[C@H](O)[C@@H]1O	643585057	ODXBLDHLQQYFAB-ACRUOGEOSA-N	437.537	0.618	0	40	ICAB	
Cn1c(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)cc(=O)n(C)c1=O	9410025	IUJHNZWXZLPUTR-IBGZPJMESA-N	438.459	0.881	0	40	ICAB	
CCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2C1=O	9452713	IJEKOZSSVGZSOX-AWEZNQCLSA-N	436.486	0.885	0	40	ICAB	
COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1	20033573	MSQKUDJHBNIMQC-UHFFFAOYSA-N	427.504	0.668	0	40	ICAB	
O=C(Cn1cnc2c(ncn2[C@@H]2CCS(=O)(=O)C2)c1=O)Nc1ccc2c(c1)OCCO2	41104919	ZTJKOXLENCXRCP-CYBMUJFWSA-N	445.457	0.363	0	40	ICAB	
Cc1nccn1-c1ccc(=O)n(CCNC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)n1	77197029	NDYOYKQFTJHTFD-UHFFFAOYSA-N	449.446	0.917	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2nnc(-c3cccs3)n2)CC1	9366046	BMYCMZSYFRPPDS-UHFFFAOYSA-N	437.507	0.540	0	40	ICAB	
COCCCN(C(=O)[C@@H]1COc2ccccc2O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9516403	ZMHFACBCQNJZJS-INIZCTEOSA-N	432.477	0.984	0	40	ICAB	
CCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O	12603833	RXWAFILLOPFETL-KJNZLNQQSA-N	434.537	0.162	0	40	ICAB	biogenic,in-vitro
CCN(CC)CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cc(OC)c1OC	36332729	ZLNADTNKABGRID-UHFFFAOYSA-N	429.539	0.796	0	40	ICAB	
Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)CC[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@H]1O	257223446	DXJVDSMRGMBHGX-CZAMWMTLSA-N	432.481	0.375	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCCN(C)C)cc1	4569403	XVKBHSSMGRXZFR-OAHLLOKOSA-N	426.539	0.032	0	40	ICAB	
O=P(O)(O)O[C@@H]1O[C@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)[C@@H](O)[C@@H]1O	5665365	PHEHFLWZXFWCCY-APYUEPQZSA-N	441.312	0.264	0	40	ICAB	
CS(=O)(=O)c1ccc(Cc2nnc(NC(=O)C3CCN(S(C)(=O)=O)CC3)o2)cc1	35588426	AHXIZRGMWROZHU-UHFFFAOYSA-N	442.519	0.674	0	40	ICAB	
Cc1nc(C(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)cc(-n2cccn2)n1	224327285	RGYOLBOBXUXILS-UHFFFAOYSA-N	435.492	0.560	0	40	ICAB	
C[C@]1(c2cccc(NC(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)c2)NC(=O)NC1=O	642597206	MZXWZJDEOCFFOA-HSZRJFAPSA-N	447.451	0.752	0	40	ICAB	
COc1ccc(Br)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1	3520334	MUJFRRIMFNJZKR-UHFFFAOYSA-N	426.223	0.477	0	40	ICAB	
Cc1ccc(OC[C@@H](O)Cn2c(NCCC(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1	9291259	CMLQLCPZOLIUOW-ZDUSSCGKSA-N	431.449	0.069	0	40	ICAB	
CCCn1c(N)c(C(=O)CNc2ccccc2C(=O)NC[C@@H]2CCCO2)c(=O)[nH]c1=O	12527573	VCRPFRKXYRUQSX-ZDUSSCGKSA-N	429.477	0.732	0	40	ICAB	
CCOC(=O)C1=C(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)NC(=O)N[C@@H]1C	14640719	RYGDDHHITOHLSJ-SBKAZYGRSA-N	430.417	0.701	0	40	ICAB	
CCS(=O)(=O)N1CCC(C(=O)N2CCC[C@H](c3nc(COC)cc(=O)[nH]3)C2)CC1	19520271	IAFBBUSWROIDCV-HNNXBMFYSA-N	426.539	0.684	0	40	ICAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C)CC1	19973376	SHEVWZCGMLXBNR-SFHVURJKSA-N	427.465	0.227	0	40	ICAB	
CC(C)c1cc(NC(=O)CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)on1	26193501	MSNKOWYZQFXFPZ-GJZGRUSLSA-N	429.543	0.708	0	40	ICAB	
COc1ccc(NCCn2nc3ccccn3c2=O)cc1S(=O)(=O)N1CCOCC1	40083260	DNADFOYPGXVDIZ-UHFFFAOYSA-N	433.490	0.638	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCn3nc4ccccn4c3=O)CC2)o1	69464478	UGPMBAOYSYOVBY-UHFFFAOYSA-N	449.489	0.272	0	40	ICAB	
COc1ccc(OC)c(-c2cc(C(=O)NCCn3nc(-n4cncn4)ccc3=O)[nH]n2)c1	96097934	QBEZXDVXYKSFIQ-UHFFFAOYSA-N	436.432	0.661	0	40	ICAB	
O=C(c1cc(COc2ccc(F)cc2)on1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1	257339189	ZAPACFQISMJKQV-AQNXPRMDSA-N	435.452	0.661	0	40	ICAB	
CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)N[C@H]1CCC[C@H]1CNS(C)(=O)=O	508676216	JKWODEPKSSIUBY-VGWMRTNUSA-N	428.534	0.753	0	40	ICAB	
O=S(=O)(N1CCOCC1)N1CC[C@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1	1888903753	PMPGPVQPPSQLIN-NSHDSACASA-N	436.416	0.421	0	40	ICAB	
COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)N5CCCCCC5)C[C@H]4C3)ncnc21	1888921960	ZPIOVQOCHIBDSL-CALCHBBNSA-N	449.581	0.962	0	40	ICAB	
O=C(O)[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2O)[C@@H](O)[C@H](O)[C@H]1O	2121004	MOFOLNOWFPVLGZ-MGFJAUSVSA-N	446.364	0.142	0	40	ICAB	biogenic
C[C@H]1O[C@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	2382920	VQUPQWGKORWZII-UZIUJECQSA-N	434.397	0.333	0	40	ICAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(=O)[nH]c1	9441322	TZUNKCXBTALXJV-UHFFFAOYSA-N	435.458	0.500	0	40	ICAB	
O=C(NCc1ccccn1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	9489778	UMDFVVCGVOXFBC-KRWDZBQOSA-N	436.465	0.390	0	40	ICAB	
O=C(Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)C12CC3CC(CC(C3)C1)C2	27531086	FRAFPDLFQRAJKO-VRMARWCNSA-N	429.477	0.593	0	40	ICAB	
CCc1ccc(N2C[C@@H](C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2=O)cc1	28831957	CNAGBIMSQUHGIG-ZDUSSCGKSA-N	428.445	0.008	0	40	ICAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCN(C(=O)c3n[nH]c4ccccc34)CC2)C1=O	58218451	BEVCUMVCMFBRGB-HXUWFJFHSA-N	427.465	0.072	0	40	ICAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCCN(CCN2C(=O)CNC2=O)C1	89661999	POZVANRBDPASHR-HOTGVXAUSA-N	437.541	0.766	0	40	ICAB	
COc1cc([C@@H]2[C@@]3(O)C[C@H]4C[C@@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1	257558268	UTKCEZMWSNDCMR-OIVCESQJSA-N	428.393	0.157	0	40	ICAB	biogenic
CS(=O)(=O)N1CCc2nc3n(c(=O)c2C1)CC1(CCN(Cc2cccnc2)CC1)C3	306132280	LDQTVJFTEWEDFX-UHFFFAOYSA-N	429.546	0.795	0	40	ICAB	
C[C@@H](Oc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)C(=O)N1CCOCC1	408600603	BDMFMQRGLQAGMX-QGZVFWFLSA-N	441.550	0.313	0	40	ICAB	
CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)N1C[C@@H](C)N(CCO)C[C@@H]1C	1561670122	FPXYLIQIFCGZPB-KGLIPLIRSA-N	435.568	0.532	0	40	ICAB	
Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3cccc(F)c3)nc2n(C)c1=O	9517597	KVSOCSSQNZDQAX-UHFFFAOYSA-N	445.476	0.784	0	40	ICAB	
C[C@H](CCc1ccccc1)NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9646671	SWLGMIQOSCGJJO-CQSZACIVSA-N	427.461	0.114	0	40	ICAB	
O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)N1CCN(c2ncccn2)CC1	9798103	JCHJOIBFZPVWLR-UHFFFAOYSA-N	428.474	0.220	0	40	ICAB	
CN(C)C(=O)[C@H]1CN(C(=O)CN2CCCC2=O)C[C@@H]1c1ccnc(N2CCCCC2)n1	19581332	MQMQCCBAMMEQIU-IRXDYDNUSA-N	428.537	0.720	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)n(C)c1=O	21249614	BBLBAMXMWMGXSX-UHFFFAOYSA-N	431.474	0.029	0	40	ICAB	
COCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(OC)cc2)c1=O	32958169	XYNWHDSBLSLZMR-UHFFFAOYSA-N	431.493	0.876	0	40	ICAB	
O[C@H](CSc1nnnn1-c1ccccc1)[C@H](O)[C@H](O)c1cnn(-c2ccccc2)n1	35306676	XNJPYKFXNHNMQM-KURKYZTESA-N	425.474	0.791	0	40	ICAB	
Cn1ccnc1S(=O)(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	1775972875	ZRAPMCBVIAACLD-UHFFFAOYSA-N	430.416	0.778	0	40	ICAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[C@H]1COc2ccccc2O1	2631146	KZKIUJFCXPDQNO-LJQANCHMSA-N	446.481	0.903	0	40	ICAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(C)CC3)cc2c1	19973324	OKYXFXJLPNOGRQ-IBGZPJMESA-N	427.509	0.897	0	40	ICAB	
COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccn2)c1	20465903	QXJJUDAFIIQPOT-IVAOSVALSA-N	430.505	0.875	0	40	ICAB	biogenic,in-vitro
CN(C)[C@@H](CNS(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C)c1ccccc1Cl	58305133	YLRWNYDETPMJSD-HNNXBMFYSA-N	437.909	0.856	0	40	ICAB	
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCC[C@@H]([C@]2(C)NC(=O)NC2=O)C1	79016187	DFQIRKZWCCAFLU-XCLFUZPHSA-N	434.518	0.886	0	40	ICAB	
COc1cc(CNC[C@@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCOCC1	585270749	AVJYUXVNXWDQBV-QHCPKHFHSA-N	443.548	0.927	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12	1531401	ZCOLJUOHXJRHDI-JDCPMNFLSA-N	432.381	0.050	0	40	ICAB	endogenous,in-man
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)n3cc(Cl)c(C)n3)[C@H]2SC1	9431506	OPRDUUDHDNBZRG-JVAXNHSRSA-N	442.881	0.708	0	40	ICAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	9465924	XGBVCCBASMYSQP-UHFFFAOYSA-N	442.497	0.803	0	40	ICAB	
COc1ccc(Cl)cc1-n1c(C)c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc12	9713120	MUQGFKXQFMGTBN-UHFFFAOYSA-N	430.852	0.903	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H]2C[C@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)CC1	12130745	BGPXTHCYHFJBDT-HZPDHXFCSA-N	442.542	0.092	0	40	ICAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(c2ncccn2)CC1	13121144	VVWXKLXVYLBGCZ-HNNXBMFYSA-N	447.517	0.654	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ccc(C(F)(F)F)n3)[C@@H]2SC1	13847970	WOYJRZLLONOBTG-RISCZKNCSA-N	448.379	0.204	0	40	ICAB	
O=C1NC[C@@H](CCC(=O)N2CCCCC2)N2C[C@@H](NC(=S)NCc3ccco3)C[C@@H]12	15708548	ZLVVTFXRCHWMTD-JZXOWHBKSA-N	433.578	0.978	0	40	ICAB	biogenic,in-vitro
CC1=NN(CCN2CCOCC2)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1	20650317	UIBXDAGUJVWLEB-UHFFFAOYSA-N	437.504	0.473	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)N2CCOCC2)CC1)Nc1ccc(Br)cc1	35088555	GMCDIBXXPOVAMY-UHFFFAOYSA-N	447.355	0.582	0	40	ICAB	
COC(=O)[C@@]1(NC(=O)c2ccccc2)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	35193851	QKUUEGXOHJZDGX-VIPLHTEESA-N	437.401	0.111	0	40	ICAB	
COC(=O)[C@@]1(NC(=O)c2ccccc2)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	35193852	QKUUEGXOHJZDGX-XLSPSMHOSA-N	437.401	0.111	0	40	ICAB	
CNc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)c2cccc(OCCCN)c2)[C@@H](O)[C@H]1O	257243786	IINXENMVBACNCN-ATLSCFEFSA-N	441.492	0.061	0	40	ICAB	
CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O	2037883910	HEKMJAVFMVVVFI-FQEVSTJZSA-N	430.509	0.521	0	40	ICAB	
O[C@@H]1CO[C@](O)(CNCCc2c[nH]c3ccc(OCc4ccccc4)cc23)[C@H](O)[C@@H]1O	5567534	XFWFNYDQKQTQMO-SSGKUCQKSA-N	428.485	0.681	0	40	ICAB	
CC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCC(=O)O	8790455	NJTVMQFYKWBKTL-ZFWWWQNUSA-N	433.461	0.542	0	40	ICAB	biogenic
O=C1C(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C(=O)N1CCC1=CCCCC1	9548766	BRZHUXJRMJGCBZ-INIZCTEOSA-N	437.518	0.846	0	40	ICAB	
NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)CC1	12031194	GVRSWQPUJYAASI-ZDUSSCGKSA-N	432.495	0.124	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC[C@@H](c2cc(C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)C1	19743292	ZJCLCGUHRUYKJU-SNVBAGLBSA-N	449.455	0.637	0	40	ICAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	20896767	VXLJWCXTRQXLDM-LBPRGKRZSA-N	426.495	0.538	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)CC1	24761223	TUTHZIONMCOOPX-CYBMUJFWSA-N	435.506	0.724	0	40	ICAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(N)=O)c([N+](=O)[O-])c3)C2=O)o1	34881937	ANZMIJBTNQKJFK-SDQBBNPISA-N	444.356	0.931	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(CN3CC(=O)N(C(C)C)C3=O)CC2)c1	58166241	IGCHAAQQOFGFBO-UHFFFAOYSA-N	440.522	0.640	0	40	ICAB	
CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(C(C)=O)CC3)=C2C(=O)OC)ccc1O	67285681	XKKPNQLSSDEMIJ-IBGZPJMESA-N	432.477	0.736	0	40	ICAB	
CC(=O)N1CCCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)[C@H]2O)CC1	514288984	LVPCQNYGIYMKAS-OKZBNKHCSA-N	431.942	0.301	0	40	ICAB	biogenic,in-vitro
COCc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)c3cnn(C)c3)C2)n(-c2cccnc2)n1	2332241568	HOAAXVKKOKCIAW-IAOVAPTHSA-N	447.521	0.518	0	40	ICAB	
COc1ccc(OC[C@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	636575	KTNUYWKLBMVQEK-CQSZACIVSA-N	429.477	0.862	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)ccc12	2554921	RIQBSCOBOICSFR-HFEWUVCRSA-N	432.381	0.050	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	9409701	GMFHZFBNKMYTCP-LJQANCHMSA-N	435.440	0.302	0	40	ICAB	
COc1ccc(OC[C@H](O)Cn2c(NCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1	10385758	JXMYPGFTMIMEHP-CQSZACIVSA-N	431.493	0.950	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)C2=CC(c3cn(CC)nc3C)=NS(=O)(=O)N2C)CC1	12156056	OGYFDKAWJCCGGM-UHFFFAOYSA-N	438.510	0.375	0	40	ICAB	
Cc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2ccccc2F)n1	12231751	RYWHHAMANBSSIV-UHFFFAOYSA-N	425.424	0.372	0	40	ICAB	
Cc1nc(C2CCN(C(=O)[C@H]3CCCN(CCC(N)=O)C3)CC2)nc2c1CCC(=O)N2C	19739305	FHKIZHYPAMGQCI-KRWDZBQOSA-N	442.564	0.987	0	40	ICAB	
O=C(NC[C@H](c1ccccc1)N1CCOCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	23056811	CJFGIZJTORAWJV-PKOBYXMFSA-N	448.545	0.342	0	40	ICAB	
O=C(c1ccc2[nH]nnc2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	23908506	OXRRJRQTVXWBDA-UHFFFAOYSA-N	429.458	0.876	0	40	ICAB	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	101356603	FXCFMWKATNVYPA-FAPUVCABSA-N	429.381	0.739	0	40	ICAB	
Cc1nc2cc([C@@H]3CCCN(C(=O)CN(C)[C@H]4CCS(=O)(=O)C4)C3)nn2c(O)c1C	247980404	JKEMYYGGYACEOA-CVEARBPZSA-N	435.550	0.877	0	40	ICAB	
C[C@@]1(O)C[C@@H]2CN(C(=O)CCCC(=O)O)CC[C@@H]2OC[C@H]1n1cnc2c(N)nc(N)nc21	257245296	IOWMVZAKCZEHSJ-TXTZDMIGSA-N	447.496	0.175	0	40	ICAB	
CC(C)NC(=O)N1CC[C@@]2(CCn3c2nc2c(c3=O)CN(C(=O)c3ccn(C)n3)CC2)C1	306129692	IKGYCXCGYJSJDI-JOCHJYFZSA-N	439.520	0.641	0	40	ICAB	
O=C1NC(=O)C2(CCN(C(=O)c3cccc(NN4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2)N1	1116737553	YEFLPSIPQVIDBW-HOTGVXAUSA-N	437.456	0.779	0	40	ICAB	
CN(C)CCNC(=O)[C@@H]1CCS(=O)(=O)[C@@H]2CN(C(=O)c3cccc(Cl)c3)C[C@@H]21	2055729642	GUENEGPDENDQRY-BRWVUGGUSA-N	427.954	0.893	0	40	ICAB	
COc1cc(C(=O)NCC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC	3414274	SHLPTVBWIRNVBJ-UHFFFAOYSA-N	428.401	0.748	0	40	ICAB	
Cc1nn(C)c(C)c1CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	10199777	PXCPYDWATWTABV-UHFFFAOYSA-N	434.518	0.656	0	40	ICAB	
COCC(=O)N[C@H](C(=O)NC1CCN(C(=O)Cn2ccc3ccncc32)CC1)C(C)C	57773764	WIFIOPONCYQKKL-NRFANRHFSA-N	429.521	0.931	0	40	ICAB	
COC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	67287747	LKIMDLLJGIVEIQ-LJQANCHMSA-N	432.477	0.649	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCC[C@H]1C(=O)Nc1nccs1	84005045	JXOXTZNZUFHNNU-HNNXBMFYSA-N	446.533	0.934	0	40	ICAB	
O=C(C1CC(O)C1)N1CCC2(CC1)Cc1nn(Cc3ccc(F)cc3)c(=O)c(=O)n1C2	585105972	RHKRGJKFLZVNEI-UHFFFAOYSA-N	428.464	0.528	0	40	ICAB	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)OCC(=O)N1CCCC1=O	9154455	YPLZVZBOEFDVCG-UHFFFAOYSA-N	430.244	0.532	0	40	ICAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1NCCO	9162613	OHVZMIHTYMQCIG-UHFFFAOYSA-N	447.513	0.781	0	40	ICAB	
CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1	9634814	PHBNKESYXOZVOF-INIZCTEOSA-N	440.518	0.784	0	40	ICAB	
COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1	20465429	KSTABAKRQOAFPH-KCITZHQASA-N	447.454	0.079	0	40	ICAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@@H](O)[C@@H]1O	33358918	SUWPNTKTZYIFQT-YBUXEROVSA-N	449.685	0.906	0	40	ICAB	in-vitro
O=C(CCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc2c(c1)OCCCO2	35325756	LERSJOAKQKKXDE-UHFFFAOYSA-N	445.516	0.814	0	40	ICAB	
O=C(CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	257237515	HGVRUUQZHJUXBL-VRVBVOGLSA-N	448.495	0.371	0	40	ICAB	
Cc1nc(Cn2nc3n(c(=O)c2=O)C[C@@]2(CCN(C(=O)c4ccnn4C)C2)C3)cs1	306138686	SEJUSOQMBGWTQJ-IBGZPJMESA-N	427.490	0.040	0	40	ICAB	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1c[nH]c2cc(Cl)c(Br)cc12	2569709	GJFJDKFSKAEJGX-QXKUPLGCSA-N	449.685	0.906	0	40	ICAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N[C@@H](C)C(=O)O	8995728	SEFNBRGIKIPITP-QJNYJZHLSA-N	447.488	0.931	0	40	ICAB	biogenic
COC(=O)Cn1c(=O)c2c(nc3n(Cc4ccc(OC)cc4)c(C)c(C)n23)n(C)c1=O	9713022	FZSQNLCOTVISDX-UHFFFAOYSA-N	425.445	0.996	0	40	ICAB	
CCc1cccc(OC[C@@H](O)Cn2c(NC[C@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1	10385103	HSJUWHYPURTQCU-ZFWWWQNUSA-N	431.493	0.229	0	40	ICAB	
C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccc(F)c(F)c1F	12825120	QQBPGOQXILSADT-MRVPVSSYSA-N	439.350	0.421	0	40	ICAB	
CN(C)C(=O)c1cc([C@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)nc2ccccc12	19762811	HEJUAERCABUKOQ-LJQANCHMSA-N	434.518	0.887	0	40	ICAB	
CN(C)S(=O)(=O)N1CCn2c(C(=O)NCc3ccncc3)nnc2[C@H]1c1ccccc1	306132318	LFAGNICAADCKOD-QGZVFWFLSA-N	441.517	0.815	0	40	ICAB	
Cc1nc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c(C)s1	2037977763	CXMZJIXLYWNIKD-AVRGHOLYSA-N	436.490	0.912	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(=O)n(C)c1=O	8824190	XCJAOHPKBQQRDX-UHFFFAOYSA-N	446.435	0.084	0	40	ICAB	
COc1ccc(Oc2coc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)cc1	8844374	AEQYPMPSPOCXMS-VBVPVEISSA-N	446.408	0.773	0	40	ICAB	
COc1ccccc1Cc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1	9095426	ZBZWUONDXHKGJA-UHFFFAOYSA-N	441.473	0.523	0	40	ICAB	
Cn1c(CCC(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc(=O)c2ccccc21	9120863	GMGMNWFXELOWPR-UHFFFAOYSA-N	444.469	0.695	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1	9222524	DQCZRUNXZVUKNA-SFHVURJKSA-N	445.563	0.081	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCCC2)cc1	9576437	AYWQUDYAUWHOLB-SFHVURJKSA-N	439.534	0.997	0	40	ICAB	
Cc1cccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	16033990	QQCSVLDZCAEYMY-XITLKHQFSA-N	436.443	0.930	0	40	ICAB	
CC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1	23102541	LGRYMGSIULIMQX-INIZCTEOSA-N	428.580	0.987	0	40	ICAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1ncnc2ccsc12	24713386	JGNULTWIDRPOON-NSHDSACASA-N	428.561	0.935	0	40	ICAB	
O=C1COc2cc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2N1	25198395	LNOUDYYYWQPMJR-UHFFFAOYSA-N	431.470	0.968	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCN(CC(=O)N2c3ccccc3NC(=O)C2(C)C)CC1	36799877	IILXKLXONFKYQK-UHFFFAOYSA-N	437.566	0.955	0	40	ICAB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC(N)=O)c(=O)n3c2c1	38486831	PSWXWXXLSTWVIW-CYBMUJFWSA-N	428.493	0.871	0	40	ICAB	
C[C@@]1(C2CCN(C(=O)CCNS(=O)(=O)c3ccccc3Cl)CC2)NC(=O)NC1=O	72311558	PUUVUPNHWROVHR-SFHVURJKSA-N	442.925	0.845	0	40	ICAB	
Cn1nc2n(c1=O)CCN(C(=O)CCNS(=O)(=O)c1ccc(Br)cc1)C2	89741027	PXQBHRZUMUVREH-UHFFFAOYSA-N	444.311	0.055	0	40	ICAB	
CN1CCN(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1	3256944	LPRDFCPJMJZUSP-UHFFFAOYSA-N	437.349	0.907	0	40	ICAB	
COc1ccc([C@H](CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)N2CCCC2)cc1	8895047	PHEVIJIHHKZTPB-KRWDZBQOSA-N	440.504	0.396	0	40	ICAB	
O=C1NC(=O)C2(CCN(C(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)CC2)N1	12940297	LRYQRQFRJVKQAP-UHFFFAOYSA-N	439.449	0.878	0	40	ICAB	
NC(=O)c1cc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1F	32932726	KXXUNNHZTMENAN-UHFFFAOYSA-N	436.465	0.996	0	40	ICAB	
CCn1nc(C(=O)N(C)[C@@H]2CC[C@@H](N3CCN(C(C)=O)CC3)[C@@H]2O)c2ccccc2c1=O	257259905	LAPSHYXPRIIKAR-SFHLNBCPSA-N	441.532	0.544	0	40	ICAB	
CSCC[C@@H](C(=O)N1CCN(S(C)(=O)=O)CC1)n1c(O)nc2ccccc2c1=O	524732662	HECMZGOLFRFQIF-HNNXBMFYSA-N	440.547	0.500	0	40	ICAB	
Cc1c(C)[n+]([O-])c([C@@H](c2ccc(F)c(F)c2)C2C(=O)NC(=O)NC2=O)n1CCN(C)C	524735532	IBMFTWDONGWULU-HNNXBMFYSA-N	435.431	0.692	0	40	ICAB	
COC(=O)C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccncc1	615611208	GUDLWQANNUSFOH-QGZVFWFLSA-N	446.485	0.236	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12	4349019	KMOUJOKENFFTPU-OUJGAGHGSA-N	432.381	0.050	0	40	ICAB	biogenic,in-man
COc1ccc(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1	6073878	JOJWJTQLNWZNRE-FHWLQOOXSA-N	439.417	0.992	0	40	ICAB	
O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1	9576745	NEEZWTMLERGURJ-IBGZPJMESA-N	431.514	0.899	0	40	ICAB	
CC(=O)N1Cc2cc(C)ccc2O[C@]2(CCCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)C1	12122966	RQNSQYXKWPSLJG-KNQAVFIVSA-N	449.573	0.874	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)CC2)cc1	15929950	PXDSOXGBGQPGQI-UHFFFAOYSA-N	438.506	0.249	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1	16799402	CGGJGUCXKQFHLD-UONOGXRCSA-N	435.502	0.823	0	40	ICAB	
O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	17099480	ORVOYXYWTXWEBO-LJQANCHMSA-N	435.436	0.793	0	40	ICAB	
CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)CC1	20354942	LMNICPNNBUGLHA-UHFFFAOYSA-N	444.467	0.885	0	40	ICAB	
O=C(NCc1ccccn1)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36358164	ILECLIDNXVZIIB-MRXNPFEDSA-N	444.513	0.772	0	40	ICAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)N1CCC(O)(c3ccc(Cl)cc3)CC1)C(=O)N2	97957212	JXGOBUZRCSHVEW-CQSZACIVSA-N	446.891	0.673	0	40	ICAB	
O=C([C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2ccc(-n3cncn3)nn2)CC1	575611010	RMSRPLOQWDYREM-HNNXBMFYSA-N	436.451	0.898	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2ccccc2)CCCCOC[C@H](O)[C@@H]1O	643584734	ITADAMDYSMJKFL-FUDKSRODSA-N	436.549	0.844	0	40	ICAB	
O=C1CCCN1C[C@@H](O)CN1CCC[C@@]2(CCCN(C[C@@H](O)CN3CCCC3=O)C2)C1	685593207	OCYVYNRIBUUEMX-ZRCGQRJVSA-N	436.597	0.131	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C(=S)NC[C@H]2CCCO2)CC1	3310937	BGBHQRBQNMOXHA-CQSZACIVSA-N	427.548	0.818	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NC3CC3)CC2)cc1	9340447	JVADGSODISVWRV-UHFFFAOYSA-N	436.534	0.831	0	40	ICAB	
COCCn1c(N)c(C(=O)CSc2nnnn2CCc2cccs2)c(=O)[nH]c1=O	10859451	OHMNZWCLFQEFNX-UHFFFAOYSA-N	437.507	0.031	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCN(CN2C(=O)C(=O)c3cc4c(cc32)OCCO4)CC1	14241323	YZMKNCFDBOSIJT-UHFFFAOYSA-N	438.506	0.149	0	40	ICAB	
COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCN2CCOCC2)cc1	20312383	OLZPFAHUBYQCMA-UHFFFAOYSA-N	438.488	0.694	0	40	ICAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1	21149388	WTGULWGTGHQOJE-UHFFFAOYSA-N	442.501	0.955	0	40	ICAB	
CN(C)C(=O)N1CCC(C(=O)OCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)CC1	95954549	LHAGEIRBQUEQEU-UHFFFAOYSA-N	436.494	0.503	0	40	ICAB	
Cc1ccc(NS(=O)(=O)N2C[C@H](C)OC[C@H]2C)cc1S(=O)(=O)N1CCOCC1	107355117	NCFUAJKBTIUZNP-CABCVRRESA-N	433.552	0.782	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	226046279	QVDNTVWBYSMEJV-UHFFFAOYSA-N	443.591	0.801	0	40	ICAB	
C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2	253375215	OWEHGHUQRJSGTP-DOQJBMMISA-N	428.489	0.630	0	40	ICAB	
O=C(COc1ccc(CNC[C@@]2(O)CCN(c3ncccn3)C2)cc1)N1CCOCC1	257323893	WMHAZGOLNXCITF-QFIPXVFZSA-N	427.505	0.445	0	40	ICAB	
CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)NCCc2ccccc2)c1=O	3381686	LHTSCCYPLVMPOU-UHFFFAOYSA-N	429.521	0.588	0	40	ICAB	
Cc1ccc(OC[C@@H](O)Cn2c(SCC(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1	12289101	MAEIAFRMSDXBNR-LBPRGKRZSA-N	434.474	0.359	0	40	ICAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	12783015	QQQCGPFALXAMPW-CYBMUJFWSA-N	442.519	0.041	0	40	ICAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	32796915	JUYUXQQYFWPJEK-STQMWFEESA-N	427.910	0.773	0	40	ICAB	
CC(=O)N1CCC(C(=O)N2CCCC[C@H]2c2ccc3c(=O)n(C)c(=O)n(C)c3n2)CC1	72377315	RQDIZPSKYSBLMM-SFHVURJKSA-N	427.505	0.944	0	40	ICAB	
CS(=O)(=O)N1CCN(c2cnc3ccc(C(=O)NCCN4CCCCC4)cc3n2)CC1	306123900	BAAXPEZEXWASNZ-UHFFFAOYSA-N	446.577	0.927	0	40	ICAB	
COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2cccn(C)c2=O)C1	1614940619	SLDYUWJISGZXGZ-NRFANRHFSA-N	428.493	0.222	0	40	ICAB	
COc1ccccc1CNC(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21	9551442	HACXEIOEAKHUEQ-UHFFFAOYSA-N	431.470	0.983	0	40	ICAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccc(N2CCOCC2)cc1	12522042	PENLWUSZNOOPME-YOEHRIQHSA-N	425.507	0.817	0	40	ICAB	
O=C(Cn1cnc2ccccc2c1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12569328	KSZSNUYBHRIILP-FQEVSTJZSA-N	434.452	0.907	0	40	ICAB	
CCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(CC(=O)NC2CC2)CC1	24973279	KCLGITIONRXVJC-UHFFFAOYSA-N	445.549	0.576	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	26816616	IHORFNLQKOWMTR-NHBSZSFCSA-N	446.891	0.505	0	40	ICAB	
COC(=O)[C@]1(NC(=O)c2ccccc2)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	35193854	QKUUEGXOHJZDGX-WOCWXWTJSA-N	437.401	0.111	0	40	ICAB	
C[C@@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC4CCN(S(C)(=O)=O)CC4)cc1c32	49522860	RQZKISMPXFTMTI-ZDUSSCGKSA-N	448.545	0.809	0	40	ICAB	
Cc1nc(N2CCOCC2)sc1C(=O)NNS(=O)(=O)c1cc(C(=O)O)ccc1F	72272772	RJVDSFSHWUIMEP-UHFFFAOYSA-N	444.466	0.749	0	40	ICAB	
C[C@H](NC(=O)CN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1)c1ccc2c(c1)CCCC2	89905084	DRJRIWQCNCXAAM-DQLDELGASA-N	435.590	0.518	0	40	ICAB	
Cc1n[nH]c(SCCNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	222891416	QODDBNSPTKUGLH-UHFFFAOYSA-N	439.563	0.975	0	40	ICAB	
O=C(NC[C@@]1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cc[nH]n1	257305412	SPWOZWLKVGCPPB-FQEVSTJZSA-N	428.424	0.572	0	40	ICAB	
CN(C)C(=O)N1C[C@@H]2[C@H](CN(C)C(=O)c3c(C(=O)NCCc4ccccn4)ncn32)C1	306137082	QLGDDPMURIOAEC-GDBMZVCRSA-N	425.493	0.491	0	40	ICAB	
COCCn1cnc2c(N3C[C@@H]4CN(S(=O)(=O)c5c(C)n[nH]c5C)C[C@H]4C3)ncnc21	1888935250	TWLDFJDAMVCNAJ-HUUCEWRRSA-N	446.537	0.570	0	40	ICAB	
COC1(CNS(=O)(=O)c2ccc3c(c2)OCCCO3)CCN(S(C)(=O)=O)CC1	1889226157	BVJFINHRCIGQOK-UHFFFAOYSA-N	434.536	0.567	0	40	ICAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccccn3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242206	RRPKRLRWUKWNHU-FHWLQOOXSA-N	428.537	0.469	0	40	ICAB	
CCOC(=O)C(NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1)C(=O)OCC	5004405	ZTVUIAHPTXJCFI-UHFFFAOYSA-N	430.435	0.263	0	40	ICAB	
CCOC(=O)CNC(=O)[C@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1	6546879	ZEXKTOJAQOWFEY-VIFPVBQESA-N	437.453	0.678	0	40	ICAB	
NC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)cc1	9001657	NTGDBSFEURPUMT-UHFFFAOYSA-N	430.424	0.739	0	40	ICAB	
CCn1c(CN2CCC(NS(C)(=O)=O)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	9858117	AAMQRCLJQDBUGB-UHFFFAOYSA-N	443.595	0.820	0	40	ICAB	
CCOCCCNC(=O)NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O	9959296	STPGRSKXBZMCAU-ORAYPTAESA-N	426.470	0.283	0	40	ICAB	
CC1CCN(c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2C2CC2)CC1	11422881	NILMVMGSDNOSRN-UHFFFAOYSA-N	433.538	0.804	0	40	ICAB	
COCCCn1c(C(=O)NC[C@@H]2COc3ccccc3O2)cc2c(=O)n(C)c(=O)n(C)c21	11845190	VHPNLXGJGCHURU-CQSZACIVSA-N	442.472	0.645	0	40	ICAB	
CCOC(=O)[C@H]1CCCN(C(=O)CS(=O)(=O)c2ccc3c(c2)S(=O)(=O)N=CN3)C1	12415080	BJUABQXDERMEPA-LBPRGKRZSA-N	443.503	0.405	0	40	ICAB	
Cc1cc(C)n(CC(=O)N2CCC(c3cc4nc(N(C)C)ncc4c(=O)[nH]3)CC2)c(=O)n1	19572326	QAEZZYHGEAKVBU-UHFFFAOYSA-N	437.504	0.964	0	40	ICAB	
COc1ccc2cc(CN(CCO)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1	19824599	XIQKHYFEIHGKLM-UHFFFAOYSA-N	434.562	0.928	0	40	ICAB	
Cn1c(=O)c2c(nc(NCCN3CCOCC3)n2CCCOc2ccccc2)n(C)c1=O	23109766	RCNVZQCTLUQPFY-UHFFFAOYSA-N	442.520	0.647	0	40	ICAB	
O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	23995570	ZTCCPNVDOLIMAX-NVXWUHKLSA-N	449.529	0.142	0	40	ICAB	
O=C(Nc1cccc(C(=O)N2CCOCC2)c1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	40122360	SLTUCFGKBSBGOU-NVXWUHKLSA-N	435.502	0.133	0	40	ICAB	
CN(C)c1nc([C@H]2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)C2)cc(=O)[nH]1	72395235	SCBJGGIVPSVTMK-LBPRGKRZSA-N	437.497	0.855	0	40	ICAB	
CC(C)CN(C(=O)COc1coc(CN2CCOCC2)cc1=O)[C@H]1CCS(=O)(=O)C1	72401834	XDGDHEDFGWLHIY-INIZCTEOSA-N	442.534	0.523	0	40	ICAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)N1CCOCC1	252484508	FYCUYMPLHCWPEB-UHFFFAOYSA-N	436.512	0.912	0	40	ICAB	
C[C@H](C(=O)N1CCN2CCC[C@H]2C1)N1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2	253375812	QZVCWXMJYYSLHV-VVBPWWLESA-N	426.521	0.641	0	40	ICAB	
CC(=O)NCc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575423348	PLOYJTUEBIZANU-RTBURBONSA-N	438.527	0.676	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc1	9469191	GPNJSIUAUBIQGB-UHFFFAOYSA-N	425.492	0.074	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	17326666	HLVGVJFVAKPFOZ-LIBKGXAOSA-N	427.801	0.386	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1	23981085	VJLNBHCWNLQOFM-UHFFFAOYSA-N	425.551	0.934	0	40	ICAB	
C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	40138945	FVWUNSZPTSLDPD-ZDUSSCGKSA-N	440.547	0.927	0	40	ICAB	
CCOC(=O)c1ccc(NC(=O)Cn2nc3c(N4CCOCC4)nccn3c2=O)cc1	49399942	WDSDEHUOUGTMPL-UHFFFAOYSA-N	426.433	0.543	0	40	ICAB	
CC(=O)Cn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C	57128690	YKXYOHXHLRSHGV-UHFFFAOYSA-N	428.468	0.484	0	40	ICAB	
CCCc1nnsc1C(=O)Nc1ccc(-n2nnn(CC(=O)NC3CC3)c2=O)cc1	77100241	ROXUHIGDERGRAK-UHFFFAOYSA-N	428.478	0.764	0	40	ICAB	
C[C@H](CN1CCN(C)CC1)NC(=O)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1	79023641	SIGZOQMYYMGGBJ-CQSZACIVSA-N	433.534	0.573	0	40	ICAB	
O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCN1CCOCC1	96232417	RHHUOUDVZQMWIW-IBGZPJMESA-N	427.505	0.859	0	40	ICAB	
CNC(=O)[C@H]1CN(CC2(O)CCN(c3ccccc3F)CC2)CCN(S(C)(=O)=O)C1	585284640	UIAMLFJXOBPSOA-INIZCTEOSA-N	442.557	0.096	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)c(=O)n(C)c1=O	590948684	RHLHKKGNNPKBHY-UHFFFAOYSA-N	431.474	0.702	0	40	ICAB	
CCN1C[C@@H](CN(C)C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)Oc2ccccc21	9931431	GSMWPRDFKICOPM-OAHLLOKOSA-N	440.504	0.570	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)CC1	10374184	XJBIYGKONXEENH-UHFFFAOYSA-N	446.595	0.590	0	40	ICAB	
O=C(NCCN1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1)c1ccco1	12900236	BCOUAKGOOMRUEC-UHFFFAOYSA-N	426.473	0.969	0	40	ICAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)NC1CC1	36576498	HKOCHKKZXWNZAM-VXGBXAGGSA-N	437.547	0.875	0	40	ICAB	
O=C(Cn1cc(S(=O)(=O)N2CCOCC2)ccc1=O)Nc1ccc2c(c1)OCCO2	49410580	DOKADUSTISODQX-UHFFFAOYSA-N	435.458	0.279	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(-n3ccnc3)nn2)CC1	70641108	HVDKEUJVWOZSAX-UHFFFAOYSA-N	428.474	0.944	0	40	ICAB	
CCCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	254364382	NPFOITLUHMWFMJ-DISONHOPSA-N	447.437	0.596	0	40	ICAB	biogenic,in-vitro
O=C(O)CN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(C2CCCCC2)cc1	575422484	LKXSESZSKOQIED-SJORKVTESA-N	431.532	0.968	0	40	ICAB	
COC(=O)CC(=O)[C@@H](C(=O)OC)C(c1cccs1)[C@@H](C(=O)CC(=O)OC)C(=O)OC	12040791	ZKRWAWLJUAZOGD-HZPDHXFCSA-N	442.442	0.675	0	40	ICAB	
COc1ccc(NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1S(=O)(=O)N(C)C	12771303	WHKVUDJKBZFOFH-UHFFFAOYSA-N	447.473	0.143	0	40	ICAB	
O=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)c1ccc2c(c1)OCCO2	16849850	JSKMUJIFLBUXMP-CYBMUJFWSA-N	430.442	0.607	0	40	ICAB	
CN1CCN(CCCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1	22934607	DVQWROGHLHFSBR-UHFFFAOYSA-N	440.566	0.715	0	40	ICAB	
COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1	31808001	XHYSSNYJLJWCOA-UHFFFAOYSA-N	436.490	0.097	0	40	ICAB	
CCOC(=O)Cn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	57099777	XJCMXYQRAZUBIT-UHFFFAOYSA-N	440.504	0.319	0	40	ICAB	
COCCCNC(=O)CN1CCN(C(=O)c2sccc2NC(=O)c2cnccn2)CC1	67335857	IAKPTPXZLLTAIR-UHFFFAOYSA-N	446.533	0.701	0	40	ICAB	
O=c1[nH]c2cc(Br)c(S(=O)(=O)N3CCN([C@@H]4CCOC4)CC3)cc2[nH]1	89764969	FQLBGMLEOFMNLN-SNVBAGLBSA-N	431.312	0.714	0	40	ICAB	
O=C(NCCS(=O)(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1)OCc1ccccc1	89836620	QGCGPRVWMOYGCZ-QGZVFWFLSA-N	425.507	0.566	0	40	ICAB	
CN(C)C(=O)CN1C[C@@]23CN(C(=O)Nc4ccc(F)cc4)C[C@@H](C[C@@H]2S1(=O)=O)O3	96146102	UPKRIEYAKDYNEL-VKJFTORMSA-N	426.470	0.303	0	40	ICAB	
CNCCOc1cccc(C(=O)N(C)[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)[C@H]2O)c1	257220529	DLCZOSAESVWEJA-RYRKJORJSA-N	425.493	0.843	0	40	ICAB	
CC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1	12364382	SBGFOYHQDOTGNF-IBGZPJMESA-N	440.566	0.733	0	40	ICAB	
CC1(C)NC(=O)N(CCCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1=O	24627756	KRQDHBSOSXVLFY-QGZVFWFLSA-N	444.488	0.608	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c(=O)[nH]c1=O	32988044	SKJJQDXQFYMELM-AWEZNQCLSA-N	447.492	0.540	0	40	ICAB	
O=C(N[C@H](C(=O)N1CCCC1)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	40146360	DQKYVWKUUORMQQ-LPHOPBHVSA-N	446.529	0.632	0	40	ICAB	
COCCCN(C(=O)/C=C\c1ccnn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97013859	KADWKXHZIIVOKI-KTKRTIGZSA-N	438.488	0.984	0	40	ICAB	
C[C@H](O)[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)O	100773131	JGFMPCUWDPYZNZ-QKGCVVFFSA-N	429.514	0.772	0	40	ICAB	
Cc1nc([C@H]2CCN(C(=O)CNS(C)(=O)=O)C2)nc2c1CCC(=O)N2CCC(C)C	257200061	ABWCIIRREIDZIE-HNNXBMFYSA-N	437.566	0.975	0	40	ICAB	
Cn1c(CCC(=O)N[C@@H]2CCC[C@@H](N3CCNC(=O)C3)[C@@H]2O)nc2cc(Cl)ccc21	257301800	RZYCXUUQXHEHPI-SOIKWTOOSA-N	433.940	0.989	0	40	ICAB	
CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@@]34[C@@H]5[C@H]6C(=O)[C@H]3[C@@H]3[C@@H]6C[C@@H]5[C@@H]34)CC2)c1	503622887	URUMUCYHUPVOLP-OEBYKBBYSA-N	440.521	0.702	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)CC1	9014858	NGJHXPRXBIDMNH-INIZCTEOSA-N	442.520	0.314	0	40	ICAB	
CC[C@@H](CO)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2	10219866	CSHZIBPKKRFPHE-NSHDSACASA-N	426.882	0.780	0	40	ICAB	
CCOC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13039960	UETHIKOVVHTQDQ-UHFFFAOYSA-N	427.479	0.427	0	40	ICAB	
CCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1	13371551	QTDMOWBHYDXGNQ-IRXDYDNUSA-N	448.538	0.976	0	40	ICAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1	17540020	MBWLLFHEIFOBBW-QRWLVFNGSA-N	435.502	0.640	0	40	ICAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nnc(-c2ccoc2C)o1	18401479	AMYCNVKBISPEAQ-LBPRGKRZSA-N	442.519	0.882	0	40	ICAB	
Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1CCN1CCOCC1	19201010	LVVHNFUMBYNUIS-UHFFFAOYSA-N	440.479	0.977	0	40	ICAB	
CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C(C)=O)cc2)CC1	36359013	JNJVSRXPQSPOIK-LJQANCHMSA-N	429.521	0.182	0	40	ICAB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	102967383	ATWVBPMJNHEXEW-IAGOWNOFSA-N	435.477	0.610	0	40	ICAB	
COc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H](O)[C@@H]2O)cc1	257322514	WGGVNYJRVXMAOS-JOCBIADPSA-N	426.477	0.756	0	40	ICAB	
COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(C2)CN(C2CCN(C(C)=O)CC2)C3)cc1	604381950	WJNTXNJLWUYZDE-OAQYLSRUSA-N	442.560	0.917	0	40	ICAB	biogenic,in-vitro
CN1CCC2(CCCCN(C(=O)c3ccc(N)nc3)CC[C@H](O)[C@H](O)COC2=O)CC1	643580839	VAHJEJUSBWRNPU-ZWKOTPCHSA-N	434.537	0.657	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)c1	12525888	YDWJSWSUDYOIHB-UHFFFAOYSA-N	435.505	0.091	0	40	ICAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O	14200495	NKYHMTWZCHPRHH-NRFANRHFSA-N	446.427	0.415	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(S(N)(=O)=O)CC3)CC2)c1	24649782	PQGCROHTVATYDW-UHFFFAOYSA-N	444.579	0.052	0	40	ICAB	
CSc1nnc(CCCNC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)n1CC(C)C	40090082	JIZSPNUSFNQEAU-UHFFFAOYSA-N	445.549	0.964	0	40	ICAB	
COC(CNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1)OC	56945216	OZAHVSKANZJOKI-GOSISDBHSA-N	430.505	0.994	0	40	ICAB	
Cn1c(=O)c2c(nc(NN[C@H](O)/C=C/C(=O)O)n2C/C=C/c2ccccc2)n(C)c1=O	57932273	QFQUUFYBJUFROR-FTUWCGSFSA-N	426.433	0.023	0	40	ICAB	
C[C@@H](C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCN([C@H](C)C(N)=O)CC1	72308113	GLIIYJPJPQNZJB-NEPJUHHUSA-N	427.427	0.870	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1	96097179	WPLZBBBOTBESGW-UHFFFAOYSA-N	444.579	0.045	0	40	ICAB	
CC[C@H](C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	102856009	AKGKVHNQYDQQTE-FIUHSTACSA-N	449.305	0.843	0	40	ICAB	
CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@]1(C)CCS(=O)(=O)C1	9216973	HNGKXJQECIWNSO-GOSISDBHSA-N	443.595	0.986	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)CC1	9292593	WMZDEFZBROWWQA-INIZCTEOSA-N	442.520	0.314	0	40	ICAB	
CN(CC(=O)N1CCOCC1)C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O	9579733	FUDYDJUUDJHCPB-OAQYLSRUSA-N	428.445	0.517	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1	10233290	VYHADGPMWHRRBU-UHFFFAOYSA-N	444.579	0.928	0	40	ICAB	
COc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N(CC(=O)NC[C@@H]3CCCO3)CC1)O2	12087093	VUZJLIBOYKMBJR-KSFYIVLOSA-N	431.489	0.864	0	40	ICAB	
CCOC(=O)N1CCN(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1	12748431	BLLUOQDUMSTHPI-UHFFFAOYSA-N	428.511	0.658	0	40	ICAB	
C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(F)cc1	22357428	SBMALGZLUADXEL-RISCZKNCSA-N	425.438	0.861	0	40	ICAB	
CC(=O)NCCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	32910653	GYQUUNLLINPUDB-UHFFFAOYSA-N	447.513	0.742	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN(c3cc(-n4cccn4)ncn3)C2)cc1	70656027	GYBMSXGFWFWHLH-MRXNPFEDSA-N	441.517	0.843	0	40	ICAB	
CCCCN(C(=O)CN(C)[C@H](C)C(=O)OCC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	79099593	PCWWQDLXXULRBN-CQSZACIVSA-N	425.530	0.791	0	40	ICAB	
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)COc1ccccc1)OC[C@H]2n1ccc(O)nc1=O	2037977935	YGBGGSKLWIVTID-VVWQDTPRSA-N	431.445	0.604	0	40	ICAB	
NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](c1ccccc1OCC(=O)O)NS2(=O)=O	3229969	RJIAMHUSHJSTBL-OAHLLOKOSA-N	447.878	0.853	0	40	ICAB	
Cn1c(N)c(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O	3287682	ZVVSKSCWLGCADC-MRXNPFEDSA-N	432.436	0.756	0	40	ICAB	
O=C(CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1	5706757	IGMUMKJYPXIKTP-SFHVURJKSA-N	443.456	0.250	0	40	ICAB	
COc1ccccc1NC(=O)[C@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	8719290	HSWHOJJWNOZRGB-QWHCGFSZSA-N	437.474	0.731	0	40	ICAB	
Cc1ccc(-n2nnnc2CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	9570610	OBQSAIHFHGZXBG-UHFFFAOYSA-N	442.501	0.922	0	40	ICAB	
O=C(COC(=O)CCS(=O)(=O)c1ccccc1)NC(=O)[C@H]1COc2ccccc2O1	13146061	ALDHUCZAKLDQHB-QGZVFWFLSA-N	433.438	0.876	0	40	ICAB	
CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2n1C	15882256	XPKQZJHTGBPHCJ-UHFFFAOYSA-N	431.474	0.878	0	40	ICAB	
CN(Cc1cnn(C)c1)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	24472582	AMPZWOXVEIFJKS-UHFFFAOYSA-N	433.534	0.692	0	40	ICAB	
COCCCNC(=O)CN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1	32829181	ZXFWYQUQHYDQTE-UHFFFAOYSA-N	432.573	0.347	0	40	ICAB	
CCOc1ccc(N2CCn3c2nnc(C(=O)NCCCN2CCOCC2)c3=O)cc1	35353085	HEIXHCQFXSTDSF-UHFFFAOYSA-N	428.493	0.641	0	40	ICAB	
CCN1C(=O)[C@@H]2CN(C(=O)c3nnn(-c4ccc5c(c4)OCCO5)c3C)CCN2C1=O	79025145	JCAUIZIGENUGEH-AWEZNQCLSA-N	426.433	0.455	0	40	ICAB	
CCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	254696246	LAIQJMFQJFADFX-ZHCJQAHYSA-N	433.410	0.206	0	40	ICAB	
CS(=O)(=O)c1nccn1-c1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1	390829065	WKOCDRIGCFAULB-UHFFFAOYSA-N	448.526	0.896	0	40	ICAB	
Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCC([C@@]2(C)NC(=O)NC2=O)CC1	571484348	BPHMDJGPUAJITM-OAQYLSRUSA-N	436.476	0.544	0	40	ICAB	
CN1CC2(CCN(C(=O)c3cc[nH]n3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574338	QIEQDZRYWIEMFV-RBUKOAKNSA-N	442.516	0.838	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(N)c(N)c(=O)[nH]2)c1	9494177	VKVIVJIPYGMDFJ-UHFFFAOYSA-N	432.915	0.569	0	40	ICAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC(C(=O)N3CCCCCC3)CC1)c(=O)n2C	9748322	UQSTUDSJILLURY-UHFFFAOYSA-N	430.509	0.075	0	40	ICAB	
COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N[C@H]3CCS(=O)(=O)C3)cs2)cc1	12321878	BEHPWGMZOOYJRQ-NSHDSACASA-N	445.544	0.798	0	40	ICAB	
COCCCN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	16022155	NUZGAAJRLNCEEO-NEVJAFOQSA-N	434.880	0.362	0	40	ICAB	
CCCCCCNC(=O)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)C1	58215111	IAMPHHKUHAVOJX-FGTMMUONSA-N	441.594	0.957	0	40	ICAB	
NC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	69701037	BGVSAEXXXAGIDJ-IAGOWNOFSA-N	429.429	0.675	0	40	ICAB	
O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(CC3CCCCC3)C2)C1=O	225393486	CZULRWOXJMJINY-MOPGFXCFSA-N	432.565	0.438	0	40	ICAB	biogenic,in-vitro
CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)C2(C)CCN(C(=O)CN(C)C)CC2)C1	257265527	LZAQNHLNQHWXPW-HSZRJFAPSA-N	429.565	0.878	0	40	ICAB	
Cc1cc(N2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)nc(C)n1	585290763	DTWWSSWZLYSION-CTNGQTDRSA-N	447.561	0.012	0	40	ICAB	
CCCn1cc(CN2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)cn1	643550802	XZOHSLGWICVOOQ-FKBYEOEOSA-N	440.585	0.881	0	40	ICAB	
CC(C)[C@H](NC(=O)c1cc(Cl)ccc1OC[C@@H](C)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2037879573	FDVZKAZDABCYTN-XYPYXGAPSA-N	429.901	0.771	0	40	ICAB	
O=S1(=O)C[C@H](N2CCN(c3ncccn3)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1	13371573	DNKYZCRXHLCASP-IRXDYDNUSA-N	440.522	0.377	0	40	ICAB	
CCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(OC)cc2)CC1	13371733	FOTXDBSUBKJBHR-ROUUACIJSA-N	445.559	0.910	0	40	ICAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCN1C(=O)c2ccccc2C1=O	25539469	DJEVDIMQIDTFDH-UHFFFAOYSA-N	428.397	0.897	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)cc1C	26455956	PRTYIMOPXAGUDN-UHFFFAOYSA-N	425.551	0.853	0	40	ICAB	
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O	71789677	OZBAVEKZGSOMOJ-XBJCXQGOSA-N	446.408	0.353	0	40	ICAB	in-vitro
C[C@H]1CN(c2ccccc2NC(=O)N2CCN(CCS(N)(=O)=O)CC2)C[C@@H](C)O1	78975273	CWLNMQUJEXRRPR-IYBDPMFKSA-N	425.555	0.738	0	40	ICAB	
O=C1O[Sn]2(N[C@H]1Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O2	196001364	SNTGQIXCYXCHCJ-QXGOIDDHSA-L	445.063	0.937	0	40	ICAB	
CN(CC(=O)N1C[C@@H](O)[C@H](n2ccc3c(C(N)=O)ccnc32)C1)Cc1nc2ccccc2[nH]1	257343703	ZUBYQLGZCAICMI-RTBURBONSA-N	447.499	0.888	0	40	ICAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@H](CNC(=O)Cn1ccccc1=O)OC2	1565555586	DQUPEUWCFMGGOV-QGZVFWFLSA-N	435.484	0.770	0	40	ICAB	
CCOC(=O)CNC(=O)CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1	9578366	PTXQAEXSCMXOIH-UHFFFAOYSA-N	442.501	0.868	0	40	ICAB	
CCc1cccc(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1	10385067	KCLQSQPQRRKVPN-MRXNPFEDSA-N	443.504	0.273	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)c1nn(CC)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1	14246027	NHXMUGKCZTUCGO-KBPBESRZSA-N	435.502	0.997	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)C(=O)N2CCOCC2)cc1	32957409	ZMFHJWWTXSRVJY-CYBMUJFWSA-N	427.479	0.056	0	40	ICAB	
O=C(CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	257237514	HGVRUUQZHJUXBL-VALFRTSSSA-N	448.495	0.371	0	40	ICAB	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)N4CCOCC4)[C@@H](O)[C@H]3O2)cc1	604381770	NTDRQYGDOOIFQX-VXXGZENSSA-N	449.504	0.029	0	40	ICAB	biogenic,in-vitro
COc1ccccc1N1CCN(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)CC1	8726055	AWAXYTOXCUTJQI-UHFFFAOYSA-N	446.895	0.445	0	40	ICAB	
COCCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c(=O)n(C)c21	11796825	IUEWEFVMSODDJK-UHFFFAOYSA-N	443.479	0.787	0	40	ICAB	
CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)NC(=O)N[C@H]1CC	13038129	DSARLAHQIZLFSM-INIZCTEOSA-N	436.534	0.902	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3CCN(CC)CC3)CC2)cc1	14067332	LFXFCQLIJXWGBA-GOSISDBHSA-N	438.594	0.944	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)NC(=O)N[C@@H]1C	14239902	IEMDMYUGSSFASB-LLVKDONJSA-N	425.463	0.612	0	40	ICAB	
CC(C)[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)O	206322479	CZOQRVZEXJNJQT-GOSISDBHSA-N	443.497	0.664	0	40	ICAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCCO)S(C)(=O)=O	223041665	IVYNBRCLLPLRBU-FQEVSTJZSA-N	447.557	0.626	0	40	ICAB	
COc1cccc(-c2ccc3c(c2)O[C@H]2CNC[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1	1534612819	LGPJRHXXXBXBLX-HQRMLTQVSA-N	433.530	0.666	0	40	ICAB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O	3531236	PAWURLULRVRMOE-MLGOLLRUSA-N	444.307	0.519	0	40	ICAB	
C[C@@H]1CN(c2ccc(Br)cc2)c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2C1	9519062	LVBLEGBADXDDHB-SNVBAGLBSA-N	447.293	0.932	0	40	ICAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(c2ccccc2F)CC1	10233861	XFICKFOQSYDZFZ-UHFFFAOYSA-N	425.468	0.946	0	40	ICAB	
CCCCn1c(N)c(N(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O	13039712	XXXOYJKGRVQUKG-UHFFFAOYSA-N	449.533	0.980	0	40	ICAB	
CS(=O)(=O)N1CCc2c(nc([C@H]3CCCN3C(=O)CSc3ccccn3)[nH]c2=O)C1	19572954	AULOLNIKWXAFGN-OAHLLOKOSA-N	449.558	0.938	0	40	ICAB	
O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)NC[C@H]1CCCO1	22852816	UPVFHRDTYXLPLS-MRXNPFEDSA-N	445.472	0.865	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)Cc3noc4ccccc34)CC2)cn1	225599384	NWSGBFKYZFAOII-UHFFFAOYSA-N	439.519	0.788	0	40	ICAB	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O	245224513	XRARAKHBJHWUHW-IBKXVZJMSA-N	437.577	0.502	0	40	ICAB	
CSCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1ccc(O)nc1=O)[C@@](C)(O)CO2	585285900	NNRCFUVNAPNKJF-DEYYWGMASA-N	426.539	0.103	0	40	ICAB	
CC(=O)Nc1ncc(S(=O)(=O)N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)s1	618255303	AQNYPZWWUVIQRY-UHFFFAOYSA-N	427.508	0.681	0	40	ICAB	
CC(C)(C)OC(=O)[C@H]([C@@H]1N[C@@H]2C(=O)OC[C@]2(CO)S1)N1C(=O)c2ccccc2C1=O	5105760	XDCXPDSNWHWDTG-BSGIZYOKSA-N	434.470	0.312	0	40	ICAB	
O=C(CNC(=O)C(=O)NCc1ccco1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	8939320	QBKMYYTVQSVHOF-UHFFFAOYSA-N	434.474	0.435	0	40	ICAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O[C@@H](C)C(=O)NC(N)=O)CC1	9545967	APPZTRTVTRZKAC-NSHDSACASA-N	441.462	0.001	0	40	ICAB	
O=C1NCCN(S(=O)(=O)c2cccs2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1	10342427	TZIFCYXJMALCBT-KRWDZBQOSA-N	448.570	0.976	0	40	ICAB	
COc1cccc(N2C[C@@H](NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)c1	12180151	OIZAAPGRNCOGNE-HNNXBMFYSA-N	432.502	0.990	0	40	ICAB	
Cn1ccnc1[C@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1cccc(F)c1	23779952	BHSQSDPBKVKMBU-CRAIPNDOSA-N	447.492	0.930	0	40	ICAB	
Cc1csc(C(=O)Nc2ccc(-n3nnn(CC(=O)N4CCOCC4)c3=O)cc2)c1	77100264	QIMKKHURMXEZLL-UHFFFAOYSA-N	428.474	0.910	0	40	ICAB	
C[C@@]1(O)C[C@H](O)CN(C(=O)c2ccc3[nH]cnc3c2)C[C@H]1n1cnc2c(N)nc(N)nc21	257240163	HSIBKBIONHHIJI-GZNWPSJOSA-N	437.464	0.066	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cncc(C)c2)CCCCOC[C@H](O)[C@@H]1O	643913125	GPNRBNUSPQKDSI-ACRUOGEOSA-N	437.537	0.618	0	40	ICAB	
CCc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5cn(CC)c(C)n5)C[C@@H]4C3)nn12	1888926468	SJSIFDDWXZVRCR-GJZGRUSLSA-N	430.538	0.968	0	40	ICAB	
Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(C(=O)c2ccco2)CC1	10233910	RTLBLSBMDLEWPD-UHFFFAOYSA-N	439.476	0.344	0	40	ICAB	
COc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1	11027484	WKSHNVCXFKBDHG-UHFFFAOYSA-N	434.518	0.737	0	40	ICAB	
CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C1=O	12897846	MUFYEFBEVURSFO-UHFFFAOYSA-N	434.927	0.565	0	40	ICAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O	13163798	QBSJWQIDUOMXGV-HXUWFJFHSA-N	435.400	0.797	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCCNC2=NS(=O)(=O)c3ccccc32)cc1	15879902	LBUJJIAJRRYJEI-UHFFFAOYSA-N	437.499	0.832	0	40	ICAB	
COc1cccc(N2C(=O)[C@@H]3NN=C(C(=O)CN4C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	18156806	VTMLAOFAUGAJEH-FUHWJXTLSA-N	432.392	0.378	0	40	ICAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)c1	22527356	RAHNKYHNROILSN-CYBMUJFWSA-N	427.479	0.717	0	40	ICAB	
C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1nc(N)nc(N(C)C)n1	36386075	OGONVPVRKBXSPV-GFCCVEGCSA-N	438.583	0.704	0	40	ICAB	
CN(C)C(=O)[C@@H]1CN(C(=O)CN2CCCC2=O)C[C@@H]1c1ccnc(N2CCCCC2)n1	72330522	MQMQCCBAMMEQIU-DLBZAZTESA-N	428.537	0.720	0	40	ICAB	
Cc1nc(N2CCC[C@H](N3CCNC3=O)C2)cc(N2CCC[C@H](N3CCNC3=O)C2)n1	84271850	PICIAGCMAALBPT-IRXDYDNUSA-N	428.541	0.773	0	40	ICAB	
COc1ccccc1CNC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O	225520053	UXONSGDQELCSJU-QIFAKEJRSA-N	430.505	0.511	0	40	ICAB	biogenic,in-vitro
NC(=O)C1(N2CCCCC2)CCN(C(=O)CCCn2nnc3ccccc3c2=O)CC1	575607147	YRPUCGLODRGJII-UHFFFAOYSA-N	426.521	0.904	0	40	ICAB	
CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2NC1=O	585281468	JPDBXXOMQGRLOK-CQSZACIVSA-N	445.519	0.273	0	40	ICAB	
Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)Cn4cnc5ccccc5c4=O)C3)n2)n1	1775966271	WCKQDVKNTZSQMM-UHFFFAOYSA-N	445.483	0.914	0	40	ICAB	
O=C(NCCCCCCNC(=O)O[C@@H]1CCS(=O)(=O)C1)O[C@@H]1CCS(=O)(=O)C1	8687278	PZOSMQKMBMZNNG-ZIAGYGMSSA-N	440.540	0.373	0	40	ICAB	
CCOC(=O)CN1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	8706271	UWXVOBQMZKPFOX-UHFFFAOYSA-N	430.852	0.875	0	40	ICAB	
C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC12CC3CC(CC(C3)C1)C2	9367376	UPQHEHWDEQADDC-URNNUDQISA-N	443.504	0.450	0	40	ICAB	
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1	10385857	GZLVNGYDDYNNID-CQSZACIVSA-N	447.492	0.331	0	40	ICAB	
C[C@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12853707	MOIPEGNDOCFCMJ-LBPRGKRZSA-N	430.442	0.614	0	40	ICAB	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	13637956	NNMYNCLUVOHUKM-WBAXXEDZSA-N	447.513	0.986	0	40	ICAB	
Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N1CCC(C(N)=O)CC1	13729116	IHQGFJRPUPJFSE-UHFFFAOYSA-N	443.547	0.584	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCC(=O)NC[C@@H](c2cccs2)N2CCCC2)n(C)c1=O	27145892	YDUWYVDFODBJOS-AWEZNQCLSA-N	430.534	0.839	0	40	ICAB	
CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccccc2OC)c1=O	32682564	MTCFAXBNNJTFRX-UHFFFAOYSA-N	431.493	0.876	0	40	ICAB	
CN1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1	72329728	VSEHTELAMYWUKG-UHFFFAOYSA-N	426.433	0.566	0	40	ICAB	
CC(C)NC(=O)N1CC[C@]2(CCn3c2nc2c(c3=O)CN(C(=O)c3ccnn3C)CC2)C1	306136011	PGJSPRYTPFORSO-QFIPXVFZSA-N	439.520	0.641	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C1=NO[C@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1	585101139	IOIPZAGNTJNQLE-MEDUHNTESA-N	447.439	0.914	0	40	ICAB	
COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)c3cccc(F)c3)[C@@H](O)[C@H]2O)cc1	8624364	KVAYYRJICKWTFQ-IZZBFERCSA-N	432.448	0.760	0	40	ICAB	biogenic,in-vitro
COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)NC3CCCCC3)[C@@H](O)[C@H]2O)cc1	8643443	CRRSDLSVDCWNFU-IZZBFERCSA-N	435.521	0.823	0	40	ICAB	biogenic,in-vitro
CCc1nnc(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCC3)s1	10255126	GHDCZCGKMYJXKV-UHFFFAOYSA-N	435.579	0.760	0	40	ICAB	
Cc1cn([C@H]2CCN(C(=O)c3ccc(N4CCN(C)CC4)cc3)CC[C@@H]2O)c(=O)nc1O	257258542	KULAFKQDUSVYDE-PMACEKPBSA-N	441.532	0.847	0	40	ICAB	
CCCn1ncc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1C	2037977910	XBXBKPCSWDZYTP-XYVMCAHJSA-N	447.492	0.754	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1	8877227	NPLXLATXLVSWBH-HNNXBMFYSA-N	445.497	0.817	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1	9600231	TVFPYCZBEYDRAH-IBGZPJMESA-N	447.513	0.783	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	15192256	GIITWYPVVSIKSJ-UHFFFAOYSA-N	431.449	0.464	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)N1CCNC1=O	35325636	APSNXTGCEPZSDP-UHFFFAOYSA-N	431.312	0.307	0	40	ICAB	
CCCn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	35997740	KJWJSNVCRHKFNS-UHFFFAOYSA-N	440.504	0.699	0	40	ICAB	
CCOc1cc([C@@H]2NC(=O)NC(CN3CCC(C(N)=O)CC3)=C2C(=O)OC)ccc1O	67285647	AHVRTYNVPGIPRD-SFHVURJKSA-N	432.477	0.769	0	40	ICAB	
O=C(NCCCCN1CCOCC1)[C@@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1	72301561	HDXTZWIIAXFERS-IBGZPJMESA-N	429.521	0.353	0	40	ICAB	
CC(C)N(C)S(=O)(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	79060894	PPNIXWWXRCZFFJ-UHFFFAOYSA-N	440.588	0.138	0	40	ICAB	
CNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(O)(CN3CCOCC3)CC2)c1	95458543	HBRHNJPAUCOJCW-UHFFFAOYSA-N	431.942	0.547	0	40	ICAB	
Cc1c(C(=O)N2CC[C@@H](O)[C@@H](O)[C@H](N3CCOCC3)C2)nnn1-c1ccc(Cl)cc1	257227822	FRBYCOIMPTUZBT-LMMKCTJWSA-N	435.912	0.498	0	40	ICAB	
C[C@@H]1O[C@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	584567137	VQUPQWGKORWZII-UZFIDVBXSA-N	434.397	0.333	0	40	ICAB	
COCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1	13513650	SLPNEAJWQYCQER-AWEZNQCLSA-N	433.552	0.100	0	40	ICAB	
O=C1CSC(NC(=O)NC[C@H]2CCC[C@@H](CNC(=O)NC3=NC(=O)CS3)C2)=N1	18117011	QOWHGGQTCZRZRC-AOOOYVTPSA-N	426.524	0.650	0	40	ICAB	
NC(=O)CN1CCN(CC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)CC1	22804995	IBLHIYGNBDBKJM-WJDWOHSUSA-N	449.508	0.081	0	40	ICAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)CCN1	24833167	DUMKYCDZYRERNE-UHFFFAOYSA-N	444.513	0.896	0	40	ICAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)C1=O	32837645	COHBLFVEZBIIBP-HXUWFJFHSA-N	434.424	0.298	0	40	ICAB	
C[C@@H]1CN(c2ccc(NC(=O)[C@@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)cn2)C[C@@H](C)O1	48291054	OSXQFRCMANAFQM-KCYZZUKISA-N	436.534	0.669	0	40	ICAB	
COCCCS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)CC1	89632291	HVCLZTDFEDAVTE-IBGZPJMESA-N	437.562	0.854	0	40	ICAB	
COc1ccc(F)c(CN2CCO[C@]3(CO[C@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)c1	2056226288	ONLODIIHCFKFMR-HKUYNNGSSA-N	428.482	0.107	0	40	ICAB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8685713	IDEBBPWXWFHKBU-ZPAWYTMASA-N	437.445	0.859	0	40	ICAB	
NC(=O)[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1	12051347	VGUHDLHUAZCCMD-FQEVSTJZSA-N	431.514	0.983	0	40	ICAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCN(CCO)CC1	13556969	KNSHKTYUBSVGIF-FVJLSDCUSA-N	448.539	0.846	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	20572367	IHORFNLQKOWMTR-YZSUMWKZSA-N	446.891	0.505	0	40	ICAB	
C[C@@H](C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O	32926714	MXENRABLKSHHQE-NSHDSACASA-N	428.454	0.971	0	40	ICAB	
CCCNC(=O)CN1CCN(c2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N)n2)CC1	71772075	NTEWGOUKZPVLKU-UHFFFAOYSA-N	448.549	0.548	0	40	ICAB	
O=C(O)CC[C@@H](NC(=O)CCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O	216760162	WKJNVENKBZGLCX-VXGBXAGGSA-N	432.426	0.195	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	229656921	SKXPXFPKMWAWBT-IANYREEBSA-N	432.864	0.115	0	40	ICAB	
O=S1(=O)CC[C@H](N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)C1	575422931	DNBVDKTXMPHZKN-BETUJISGSA-N	427.953	0.705	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C1=NO[C@@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1	585101140	IOIPZAGNTJNQLE-ZBEGNZNMSA-N	447.439	0.914	0	40	ICAB	
O=C1CCC(=O)N1C[C@H](O)CCOc1ccc(OCC[C@@H](O)CN2C(=O)CCC2=O)cc1	843679	GZKCRMBABXXVBX-HZPDHXFCSA-N	448.472	0.244	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(I)cc2)n(C)c1=O	851770	ZZXXBQISAUBYDA-UHFFFAOYSA-N	439.213	0.677	0	40	ICAB	biogenic
CN(C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	7734767	WFZYVNZULJOOBM-HNNXBMFYSA-N	425.489	0.921	0	40	ICAB	
CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)Nc2ccccc2)c(=O)n3C)CC1	13037083	FBDHMDWMOPDSSA-UHFFFAOYSA-N	436.472	0.402	0	40	ICAB	
COc1ccc(CCN2C(=O)C[C@H](N3CCN(c4ncccn4)CC3)C2=O)cc1OC	19832324	KTDBZKCJNMZVEU-KRWDZBQOSA-N	425.489	0.986	0	40	ICAB	
COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NCCCN2CCOCC2)c1	22230292	OXIFRJHNXKQOTJ-SFHVURJKSA-N	425.551	0.995	0	40	ICAB	
Cc1ccc(OC[C@H](O)Cn2c(NCCN(C)C)nc3c2c(O)nc(=O)n3C)cc1C	23115133	TZXMAWYHVCLSOI-OAHLLOKOSA-N	430.509	0.866	0	40	ICAB	
CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1cc(C(N)=O)n(C)c1	40061698	CZTNWKRVYSDHCS-UHFFFAOYSA-N	449.533	0.610	0	40	ICAB	
Cn1cnc(S(=O)(=O)N2CCN3[C@H](C2)C(=O)N(Cc2ccccc2)C32CCOCC2)c1	1772595968	WIVOVNRBQRTRMG-GOSISDBHSA-N	445.545	0.644	0	40	ICAB	
CCc1ccc(OC[C@@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	5360472	LAPLSNBKINGRDW-INIZCTEOSA-N	442.520	0.177	0	40	ICAB	
O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O)c1ccco1	8624547	WZNKINDPVVJTDE-IZZBFERCSA-N	429.473	0.238	0	40	ICAB	biogenic,in-vitro
Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)ccc1=O	8824544	MOGFRTVSSOYSQO-UHFFFAOYSA-N	434.474	0.088	0	40	ICAB	
CC(C)Cc1nc(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)c2c(=O)n(C)c(=O)n(C)c2n1	8893644	CRKKUGBHCBGSLJ-STQMWFEESA-N	435.550	0.954	0	40	ICAB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O	9284721	NTHPXWJMYIKBGC-UHFFFAOYSA-N	436.424	0.997	0	40	ICAB	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1	9913993	YTMNCOWQYCRRFM-UHFFFAOYSA-N	438.531	0.446	0	40	ICAB	
Cc1nn(C)cc1[C@@H]1C[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)S(=O)(=O)N1	12088691	OAEKLBBVKWWIKF-OALUTQOASA-N	432.550	0.657	0	40	ICAB	
CN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)[C@@H]4CCOC4)CC3)n2)CC1	19590129	ADMNRXYIPIUFAL-MRXNPFEDSA-N	437.566	0.374	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)n(C)c1=O	21240960	AHLWRAZDZJAZRF-UHFFFAOYSA-N	448.886	0.571	0	40	ICAB	
CCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1	24169247	IRHIVEVIKTYOMQ-HNNXBMFYSA-N	430.521	0.824	0	40	ICAB	
CSc1nc(N2CCCC2)c2cnn(CCNC(=O)CSc3nnnn3C)c2n1	36655533	GMCFMXGTQHTMAX-UHFFFAOYSA-N	434.555	0.580	0	40	ICAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)cc2)CC1	36723892	IDBLYTTXYLCJCN-HNNXBMFYSA-N	444.579	0.233	0	40	ICAB	
O=C(NCc1cccnc1N1CCOCC1)C1CCN(c2ccc(-n3cncn3)nn2)CC1	96395941	IBEZLONWAAFYPD-UHFFFAOYSA-N	449.519	0.822	0	40	ICAB	
C[C@@H](OC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	103067486	CPPXZEQYRMRNDU-UGFHNGPFSA-N	437.474	0.379	0	40	ICAB	
Cc1c(C)[n+]([O-])c([C@@H](c2cc(F)c(F)c(F)c2)C2C(=O)NC(=O)NC2=O)n1CCO	524734225	KYIJQOCSMFKEIB-LBPRGKRZSA-N	426.351	0.262	0	40	ICAB	
C[C@@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)nc(O)c2N(C(=O)c2ccc[n+](C)c2)[C@H]1C	719488	DBUKPVKCXJMBPN-KBPBESRZSA-P	435.488	0.933	0	40	ICAB	
CCOC(=O)c1[nH]c(C)c(C(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c1C	9669784	SPKLISJMLIOOCU-UHFFFAOYSA-N	431.449	0.802	0	40	ICAB	
CCOC(=O)CSCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC	12311263	XAJOYMKPHOGIHV-UHFFFAOYSA-N	432.520	0.951	0	40	ICAB	
C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)n1cnc2c1c(=O)n(C)c(=O)n2C	21249628	QTJCPNMOQNEONW-OWFXSXJRSA-N	428.493	0.789	0	40	ICAB	
Cn1cc([C@H](C(=O)O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2cc(C(=O)O)ccc21	36357874	CPPYWLRJWARROA-KBXCAEBGSA-N	435.502	0.807	0	40	ICAB	
Nc1nc2c(c(=O)[nH]1)[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C(=O)N2	77301924	YVRHJHKPTURIID-NWDGAFQWSA-N	443.416	0.068	0	40	ICAB	in-vitro
O=C(CN1CCN(Cc2ccc(Br)cc2)CC1)N[C@H]1CCS(=O)(=O)C1	89787688	YPHXXBLPTNEHSR-INIZCTEOSA-N	430.368	0.870	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCN2CCOCC2)C1	408592898	MFLTVSSVSPNCPD-QGZVFWFLSA-N	425.551	0.853	0	40	ICAB	
NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12780413	DYNDPHFCEXLMKF-FXAWDEMLSA-N	438.484	0.777	0	40	ICAB	
COc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)N[C@@H]3CCCOC3)CC1)CNC2=O	19562767	PXLKRFJFOGESCR-QRQCRPRQSA-N	431.489	0.864	0	40	ICAB	
CCOc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1	21150181	LEAYHXBKCBHJMO-UHFFFAOYSA-N	429.506	0.963	0	40	ICAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(CC(=O)NC3CC3)CC2)C1=O	22793337	MVAQALWXHMAKJM-OAQYLSRUSA-N	429.477	0.036	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)C[C@@H](C)O1	32895808	XMEFURJQSPPIOR-HUUCEWRRSA-N	433.552	0.151	0	40	ICAB	
Cc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)n1	34873350	LHDSAGLVCQCGGD-UHFFFAOYSA-N	444.517	0.989	0	40	ICAB	
CN(C)S(=O)(=O)N1CCN(Cc2c(O)c(CN3CCCCCC3)coc2=O)CC1	79476524	ZJKXVDDUCCRUBA-UHFFFAOYSA-N	428.555	0.645	0	40	ICAB	
Cc1cc(C(=O)NC[C@@]2(COc3ccc(S(C)(=O)=O)cc3)C[C@H](O)[C@H](O)C2)n(C)n1	107283773	OVTBVHAPTUHMFC-RUYXUALKSA-N	437.518	0.443	0	40	ICAB	biogenic,in-vitro
O=C(O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O	2583719	JBFOLLJCGUCDQP-GQUPQBGVSA-N	446.364	0.142	0	40	ICAB	
COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)NC(C)C)CN1C(=O)c1cccn1C)C(C)C	3838902	DOFZNBHAAKNMJE-BHYGNILZSA-N	435.525	0.630	0	40	ICAB	biogenic,in-vitro
COc1ccccc1NC(=O)[C@@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	8719291	HSWHOJJWNOZRGB-CHWSQXEVSA-N	437.474	0.731	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2C[C@H](O)COc1ccc(Cl)cc1Cl	10386274	AEYXNPJNHUJFNZ-JTQLQIEISA-N	444.275	0.574	0	40	ICAB	
O=C(c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F)N1CCC2(CC1)OCCO2	12031209	BFBPAMZYXWNAPE-AWEZNQCLSA-N	447.506	0.766	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1NS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1	12507936	JOHRFRVGBKBSEE-CHWSQXEVSA-N	432.520	0.639	0	40	ICAB	
COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)cc1C	19821013	LQQPWKZODZGIMK-RDJZCZTQSA-N	430.548	0.140	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(C(=O)NCCCN2CCC[C@@H]2C(=O)N(C)C)cc1	58251105	ILDQWHYJPZGSOK-GOSISDBHSA-N	440.566	0.284	0	40	ICAB	
C[C@@]1(O)CCN(C(=O)c2cccc(OCCCN)c2)C[C@H]1n1cnc2c(N)ncnc21	257315768	VCRSEFYPAWWUOJ-IIBYNOLFSA-N	425.493	0.974	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)c(Cl)c1	408636482	RAILYSNQBZZKMQ-UHFFFAOYSA-N	433.914	0.367	0	40	ICAB	
COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(C2)CN(C(=O)N2CCOCC2)C3)c1	604382359	PCPBRKQXQNCSAS-GOSISDBHSA-N	430.505	0.358	0	40	ICAB	biogenic,in-vitro
CCn1c(CCC(=O)O[C@@H](C)C(N)=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	10056398	ZXLFZEFXCDOZJZ-ZDUSSCGKSA-N	438.506	0.427	0	40	ICAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	14357268	XPQIUPGDGIEPKQ-IHRRRGAJSA-N	441.506	0.876	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	20033048	NRSLYZLADCVLPL-UHFFFAOYSA-N	425.532	0.833	0	40	ICAB	
COC(=O)c1cc(CNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)ccc1OC	32999557	VTZPEFXFBLYIPG-ZDUSSCGKSA-N	437.474	0.264	0	40	ICAB	
CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	95475934	UASBDYUUBNJGDK-DLBZAZTESA-N	441.623	0.958	0	40	ICAB	
CNC(=O)[C@@H]1CN(CC2(O)CCN(c3ccccc3F)CC2)CCN(S(C)(=O)=O)C1	585284642	UIAMLFJXOBPSOA-MRXNPFEDSA-N	442.557	0.096	0	40	ICAB	
CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1	9290811	LPHYJSWIPUNDMK-MRXNPFEDSA-N	444.536	0.627	0	40	ICAB	
COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)nc(N)c32)c1	19974083	ZIUPWUURQNEIPJ-GFCCVEGCSA-N	428.449	0.977	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(-c2ccc(C)cc2)n(C2CC2)c1=S	35590921	QKDWWFITLRLEOY-WAXPSYRMSA-N	434.518	0.841	0	40	ICAB	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)c1	101361125	OTPYFIVYIXXXSD-DXEZIKHYSA-N	429.381	0.739	0	40	ICAB	
CC(=O)Nc1ncc(S(=O)(=O)NC2CCN(c3nccn4c(C)nnc34)CC2)s1	390832001	WOMACSACPMIDLZ-UHFFFAOYSA-N	436.523	0.795	0	40	ICAB	
Cc1nnc(N2CCN(C(=O)Cc3ccnc(O)c3Br)CC2)c(C(N)=O)c1C	1255977761	SPKXRWWQGWFODX-UHFFFAOYSA-N	449.309	0.947	0	40	ICAB	
CCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C	6546517	QUSQUQMMPUNZOR-UHFFFAOYSA-N	433.490	0.767	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCS(=O)(=O)C1	15686885	ZIJBJNJIXBRIEG-ZFWWWQNUSA-N	446.547	0.518	0	40	ICAB	
CC(C)n1nnnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	32806057	QMCZDVYHZXVDAF-INIZCTEOSA-N	432.506	0.857	0	40	ICAB	
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCN(C[C@@H]3CCOC3)CC2)c1	79023889	ZHDZOZYDXWXQJQ-AWEZNQCLSA-N	426.491	0.603	0	40	ICAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NC[C@H]1CCCN(CCN2C(=O)CNC2=O)C1	89662003	POZVANRBDPASHR-HZPDHXFCSA-N	437.541	0.766	0	40	ICAB	
CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3(O)Cc4ccccc4C3)cc21	225717569	WNZROVBSNBZVOW-UHFFFAOYSA-N	443.525	0.983	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	12085997	VLADOKWELXBMLY-QRQCRPRQSA-N	427.505	0.630	0	40	ICAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc(S(N)(=O)=O)cc1	20031241	XZVAJURYRSHBBU-UHFFFAOYSA-N	445.494	0.419	0	40	ICAB	
COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)NC(C)C	20033164	NRMNTAMSKOIQOE-UHFFFAOYSA-N	441.531	0.959	0	40	ICAB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)CC(=O)N3CCN(c4ccccc4)CC3)ccc21	28049031	LLHWUJBYGBJIFX-UHFFFAOYSA-N	428.514	1.000	0	40	ICAB	
Cc1c(C(=O)NCCS(=O)(=O)N2CCc3ccccc32)cnn1-c1ccc(=O)[nH]n1	29451174	QIUIPIPWWCPJCF-UHFFFAOYSA-N	428.474	0.386	0	40	ICAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	35897759	WLPJJOSLZYDBIW-OAACRXHESA-N	432.907	0.889	0	40	ICAB	
CC(C)NC(=O)N1CC[C@@]2(CCn3c2nc2c(c3=O)CN(C(=O)c3ccnn3C)CC2)C1	306136010	PGJSPRYTPFORSO-JOCHJYFZSA-N	439.520	0.641	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	504617000	NWBCSTDYTQBICF-OSJYTEGDSA-N	448.435	0.412	0	40	ICAB	biogenic
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3nc(C)n(-c4ccccc4)n3)[C@H]2O)CC1	585269167	RVLOOIMNMUOXAS-VAMGGRTRSA-N	426.521	0.752	0	40	ICAB	
NC(=O)C1CCN(c2ncccc2CNC(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)CC1	591596112	DZSSHRVNLBTWMQ-MOPGFXCFSA-N	430.553	0.524	0	40	ICAB	
CC(C)[C@H]1NC(=O)C[C@@H](C(=O)NC2CCC2)NC(=O)c2ccccc2OCCNC1=O	643560535	VBKCPHKJKUDEIW-QFBILLFUSA-N	430.505	0.493	0	40	ICAB	
CN1C(=O)COc2ccccc2CC=CC[C@@H]2[C@H]1CCCN2C(=O)CNS(C)(=O)=O	1615526309	ULSUFZQLJBJYJV-QZTJIDSGSA-N	435.546	0.935	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)c1	814586	KMOKKQLLCZTVDG-UHFFFAOYSA-N	439.534	0.828	0	40	ICAB	
CC(C)(C)OC(=O)[C@@H]([C@H]1N[C@@H]2C(=O)OC[C@]2(CO)S1)N1C(=O)c2ccccc2C1=O	5105761	XDCXPDSNWHWDTG-VGWCWKRBSA-N	434.470	0.312	0	40	ICAB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1	8684572	AVODCMVUFHMDKW-AWEZNQCLSA-N	427.479	0.667	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n(C)c1=O	9865886	LXUUXTNBCGXDEB-CQSZACIVSA-N	425.445	0.569	0	40	ICAB	
Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1[C@H]1CCS(=O)(=O)C1	9908529	CTQNAXQQAURBTI-ZDUSSCGKSA-N	433.490	0.095	0	40	ICAB	
O=C(NCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	12080675	HBNXTJLYDFZZKC-KRWDZBQOSA-N	439.440	0.744	0	40	ICAB	
CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O	12881102	KCGABCXZDOFBHR-QJNYJZHLSA-N	447.488	0.931	0	40	ICAB	biogenic
Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)cc1	16310449	VXUAWRGYQRCRIY-UHFFFAOYSA-N	439.924	0.744	0	40	ICAB	
Cc1nc(CN(C)C(=O)CN2CCNC(=O)C2)nc2c1CCC(=O)N2Cc1ccccc1	19698592	IMGMJVBGUSQPBN-UHFFFAOYSA-N	436.516	0.655	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCCCN1CCOCC1)n2C[C@H](O)c1ccccc1	20059812	UVPINYGRKCAMOF-INIZCTEOSA-N	428.493	0.291	0	40	ICAB	
CC(=O)c1ccc(NC(=O)Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)cc1	23141109	TYXYGBTYLVWTOR-UHFFFAOYSA-N	435.506	0.562	0	40	ICAB	
Cn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)NCc2ccc(F)cc2)c1=O	23141137	GBCWZBWPSCWLQD-CQSZACIVSA-N	425.486	0.176	0	40	ICAB	
COc1cccc(C[C@H](C(=O)N2CCCN(CC(=O)N(C)C)CC2)n2nnnc2C)c1	48291069	SCZFTXPJPDPKQN-LJQANCHMSA-N	429.525	0.396	0	40	ICAB	
C[C@@H](O)c1cn(C2CN(C(=O)[C@H]3CN(Cc4nc(O)c5ccccc5n4)CCO3)C2)nn1	1116639896	AYSMNBRWNYZUFM-FZKQIMNGSA-N	439.476	0.265	0	40	ICAB	
Cc1cc(C)n(-c2cc(OCC3CCN(S(=O)(=O)N4CCOCC4)CC3)ncn2)n1	1775974920	XHWYHHYAYUVYEK-UHFFFAOYSA-N	436.538	0.947	0	40	ICAB	
O=C(NCc1cccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	8685144	QCSGCIAYCIGVAH-INIZCTEOSA-N	438.893	0.515	0	40	ICAB	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)CC1	11997394	DZHVXOLUYHJKJP-UHFFFAOYSA-N	430.504	0.717	0	40	ICAB	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)C1	11997399	CHTKXGSIXXBGOR-ZDUSSCGKSA-N	430.504	0.717	0	40	ICAB	
Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N[C@H]4CCS(=O)(=O)C4)CC3)CC2=O)cc1	12408579	GMNZKLNUNOVDRP-ROUUACIJSA-N	447.557	0.890	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326675	XHMITXRVQCVWOZ-OYHNWAKOSA-N	428.489	0.597	0	40	ICAB	
O=C(Nc1nc2c(s1)CN(C(=O)CCn1ccc(=O)[nH]c1=O)CC2)c1ccccn1	77145027	OSUIDRLABGEFDJ-UHFFFAOYSA-N	426.458	0.615	0	40	ICAB	
CN1CCC(Cc2cccc(F)c2)(C(=O)N2C[C@H](O)[C@@H](n3cc(F)c(O)nc3=O)C2)CC1	257276647	NUOVVZZUFNDJCW-ROUUACIJSA-N	448.470	0.926	0	40	ICAB	
COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1	4119222	NAKOIQBLVAGKDH-CQSZACIVSA-N	436.490	0.097	0	40	ICAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(F)c2)CC(=O)N3)CC1	12391042	VQVCFZQEKBOIQO-ZDUSSCGKSA-N	428.424	0.675	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)Cn2nnc(-c3ccc(Br)cc3)n2)CC1	18335684	QBBHDOASFLLXNR-UHFFFAOYSA-N	429.300	0.206	0	40	ICAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)CC2)cc1	36383952	ZRJOJLWJJPQNBV-JOCHJYFZSA-N	427.505	0.798	0	40	ICAB	
COCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	40128394	GTEWXMQRHDIYEJ-UHFFFAOYSA-N	427.523	0.909	0	40	ICAB	
O=C(N[C@@H](C(=O)N1CCCC1)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	40146359	DQKYVWKUUORMQQ-VQIMIIECSA-N	446.529	0.632	0	40	ICAB	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCCCn2nc3n(c2=O)CCCC3)C1=O	69950923	KJJLINSGGXTCKN-NRFANRHFSA-N	444.467	0.494	0	40	ICAB	
C[C@@]1(O)CCN(C(=O)c2cccc(OCC(=O)O)c2)C[C@H]1n1cnc2c(N)ncnc21	257337697	YUAAOPBFCUAMJG-JLTOFOAXSA-N	426.433	0.710	0	40	ICAB	
O=C(NCc1ccc(F)cc1)c1nnc2n1CCN1CCN(C(=O)CC3(O)CCC3)C[C@H]21	585109855	AZSZTSLFUDFSSH-QGZVFWFLSA-N	442.495	0.851	0	40	ICAB	
COc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O	2624905	VQIIHNFYERCISE-UHFFFAOYSA-N	445.505	0.745	0	40	ICAB	
COc1cc(CCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OC)c1OC	3225922	MYSFPUWUXPMWGU-UHFFFAOYSA-N	435.433	0.051	0	40	ICAB	
CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1)C(C)C	12642606	STEBFQNRXXAXGH-KDOFPFPSSA-N	440.518	0.686	0	40	ICAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1	13719939	GKEQQIWBMMJCQL-UHFFFAOYSA-N	429.520	0.242	0	40	ICAB	
COc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)N3CCCC3)Cc3cn(C)nc32)cc1	19701518	DXNGHXDAUCZFOI-GOSISDBHSA-N	433.534	0.985	0	40	ICAB	
C[C@@H](NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)OCCO2	21173863	CFDPYIYVNQBNOG-SNVBAGLBSA-N	433.852	0.736	0	40	ICAB	
O=C(C[C@H]1NC(=O)N(C[C@H](O)COc2cc(Cl)ccc2Cl)C1=O)N1CCOCC1	24991232	LOLVPYPYHGYOSK-GXTWGEPZSA-N	446.287	0.902	0	40	ICAB	
O=C(NCCn1nc(-c2cccs2)ccc1=O)c1c[nH]c(=O)n(Cc2ccco2)c1=O	90423978	HFBNXJRHYQFKNI-UHFFFAOYSA-N	439.453	0.893	0	40	ICAB	
Cc1[nH]c(=O)sc1S(=O)(=O)NCCNC(=O)c1cccc(NC(=O)NC2CC2)c1	95981285	LDQZUSZCZWFFTD-UHFFFAOYSA-N	439.519	0.737	0	40	ICAB	
CCCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	103400551	NPFOITLUHMWFMJ-RSJGLCBASA-N	447.437	0.596	0	40	ICAB	biogenic,in-vitro
Cc1nn(C)c(C)c1S(=O)(=O)N1CCOC[C@@]2(CC[C@H](CN3CCOCC3)O2)C1	248068382	WQVIPKLWFZBWAU-IEBWSBKVSA-N	428.555	0.308	0	40	ICAB	
C[C@]1(O)COC2(CCN(C(=O)CCCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257266718	MEEHVWSWVSYPGM-BUXKBTBVSA-N	447.496	0.319	0	40	ICAB	
O=S(=O)(c1cnc[nH]1)N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1	1775973862	IBWVHDBKAGOIAO-UHFFFAOYSA-N	425.478	0.810	0	40	ICAB	
CCS(=O)(=O)C(CCC(S(=O)(=O)CC)S(=O)(=O)CC)S(=O)(=O)CC	1703000	COBMOMLPDYEZOF-UHFFFAOYSA-N	426.600	0.158	0	40	ICAB	
Cc1cccc2c(=O)n(CC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)cnc12	8941832	DWCCYWNIOPVXTJ-UHFFFAOYSA-N	446.467	0.848	0	40	ICAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCC(C(N)=O)CC1	12004717	OCMJPXXGIKRCAV-UHFFFAOYSA-N	431.536	0.511	0	40	ICAB	
COC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	12409848	VITRZSXRZDIFPU-STQMWFEESA-N	445.925	0.535	0	40	ICAB	
COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	32818409	CMCZLFKTABONCM-HOTGVXAUSA-N	427.523	0.572	0	40	ICAB	
C[C@]1(C2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)cc3)CC2)NC(=O)NC1=O	72311553	CKFWDLWWLLPTPB-GOSISDBHSA-N	426.470	0.331	0	40	ICAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1OC	408653056	HKGQQVAHLGJFEB-ZDUSSCGKSA-N	446.416	0.675	0	40	ICAB	
CCn1c(CNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)nc2ccccc21	585291371	OKMZKXFNFDNUKC-CTNGQTDRSA-N	430.530	0.942	0	40	ICAB	
Cc1noc(Cn2c(=O)c3cc4c(cc3n(CC(=O)NCc3ccccc3)c2=O)OCO4)n1	21873901	UVESUHIJZJUCLL-UHFFFAOYSA-N	449.423	0.948	0	40	ICAB	
O=C(NCCNS(=O)(=O)Cc1ccccc1)c1nc(N2CCOCC2)ncc1Cl	40142102	LMNCCDDTXZBIOK-UHFFFAOYSA-N	439.925	0.816	0	40	ICAB	
CN(C)S(=O)(=O)c1cc(C(=O)NC2(CC(N)=O)CCOCC2)ccc1Br	79015578	YGOQBRPVXDTFPY-UHFFFAOYSA-N	448.339	0.854	0	40	ICAB	
O=C(O)CCC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@H](O)[C@H]1n1ccc(O)nc1=O	257320092	VVIRDBPSAWGSFQ-SLUIBLPYSA-N	431.445	0.125	0	40	ICAB	
NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1	408600995	DIAUBCBKUXTANB-UHFFFAOYSA-N	445.925	0.464	0	40	ICAB	
COCC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@@H](Cc2cc(N(C)C)ncn2)C1	2037844101	OJYFCTGTMUYKKB-AWEZNQCLSA-N	425.497	0.363	0	40	ICAB	
CC(C)n1ccc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)n1	2037977833	NMVPYRMOFVABLF-TXCZRRACSA-N	433.465	0.616	0	40	ICAB	
CC(C)CN(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1	8617378	KKJCFTUKPGFFIY-CQSZACIVSA-N	435.502	0.681	0	40	ICAB	
O=C(COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc2[nH]c(=O)[nH]c2c1	9670310	AREAZUUPCAPMTL-UHFFFAOYSA-N	443.441	0.467	0	40	ICAB	
Cc1cn2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1	10233451	HCDABRTVCFJBFR-UHFFFAOYSA-N	430.490	0.750	0	40	ICAB	
COc1ccc(CNC(=O)[C@@H](C)OC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1OC	12792713	YMGCKQYABYPCOS-CYBMUJFWSA-N	449.485	0.749	0	40	ICAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N[C@@H](C)C(=O)O	12882608	SEFNBRGIKIPITP-PJHJGJPPSA-N	447.488	0.931	0	40	ICAB	biogenic
COC(=O)CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	13986736	JHCMLZSZKDEEEN-LBPRGKRZSA-N	439.515	0.355	0	40	ICAB	
CNS(=O)(=O)c1ccc(F)c(C(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)c1	19591959	AQKVBYZZBMEKGR-UHFFFAOYSA-N	435.481	0.559	0	40	ICAB	
O=C(NCc1ccc(OC[C@@H]2CCCO2)cc1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	48260633	SNPKRMVRNSCIKR-AOIWGVFYSA-N	436.530	0.896	0	40	ICAB	
Cc1noc(C)c1CCC(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977794	JYUCSSXZTTWRGZ-VVWQDTPRSA-N	448.476	0.763	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)COc2ccc(Br)cc2)c(=O)n(C)c1=O	3450744	WPQFCECLBOQSBQ-UHFFFAOYSA-N	426.223	0.234	0	40	ICAB	
COC(=O)c1ccc(Cl)cc1NC(=O)CCC(=O)N1CCN(S(C)(=O)=O)CC1	20427575	MBAMDSJEEZBUTQ-UHFFFAOYSA-N	431.898	0.949	0	40	ICAB	
CN1CC(=O)N(CCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O	21203466	CMFBZMNRIIOADI-UHFFFAOYSA-N	426.470	0.333	0	40	ICAB	
COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)ccc3c2=O)ccc1O	257438094	HQQUZVFMUSCUJS-XALJQRGNSA-N	446.408	0.395	0	40	ICAB	biogenic
C[C@@]1(c2ccc(C(=O)NCc3ccc(CN4C(=O)CNC4=O)cc3)cc2)NC(=O)NC1=O	1643900896	WYIUMRZQTNRCOL-QFIPXVFZSA-N	435.440	0.723	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1	1530144	LFEUICHQZGNOHD-SSCXBUAASA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)N(CC(N)=O)c1ccccc12	2497131	OEVRZIFBORDABJ-NRFANRHFSA-N	429.429	0.357	0	40	ICAB	
C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	9138193	CLROOWZSQRSTIC-MRVPVSSYSA-N	447.542	0.827	0	40	ICAB	
O=C(c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1)N1CCC2(CC1)OCCO2	12030386	WZLZZLVCXRPDMK-MRXNPFEDSA-N	429.516	0.627	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)CC1	12745709	XXOVLGAKAIEJGB-QGZVFWFLSA-N	447.517	0.718	0	40	ICAB	
O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1	13150923	LBSOJHZUGHOVSO-QGZVFWFLSA-N	435.502	0.882	0	40	ICAB	
CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)C1=O	18553517	RJOFCMZVOJQDDE-FQEVSTJZSA-N	427.417	0.251	0	40	ICAB	
CN1CCN(CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)CC1	22525178	JNKMDFLZTPZELK-QGZVFWFLSA-N	430.958	0.621	0	40	ICAB	
COCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	222968358	SCFXJRKGPKXZHO-HNNXBMFYSA-N	429.539	0.456	0	40	ICAB	
CC(=O)N1CCN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)[C@@H](C(=O)N(C)C)C1	257286350	PLGBKQORAXRKBY-GOSISDBHSA-N	436.534	0.378	0	40	ICAB	
O=C1CN(C(=O)c2ccc(CNC(=O)[C@]3(O)CCN(Cc4ccccc4)C3)cc2)CCN1	531050390	RGDBIQVBOWCBMO-DEOSSOPVSA-N	436.512	0.512	0	40	ICAB	
CC(=O)Nc1cccc(-n2cnnc2S(=O)(=O)[C@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)c1	550010448	XWEGJNRGVSGPBR-TZMCWYRMSA-N	448.505	0.112	0	40	ICAB	
CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc13	1569995248	YQAUTKINOXBFCA-GQOHILNESA-N	433.501	0.646	0	40	ICAB	
O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCS(=O)(=O)C1	17638165	WULDDDMNJLLWSJ-SNVBAGLBSA-N	430.426	0.557	0	40	ICAB	
O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)NC1CCN(Cc2ccccc2)CC1	23290445	LNCRQDYHDFCWIV-NRFANRHFSA-N	434.606	0.572	0	40	ICAB	
Nc1c(C(=O)CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)c(=O)[nH]c(=O)n1C1CC1	40017912	KGKVZUWNWGZGAG-UHFFFAOYSA-N	441.488	0.225	0	40	ICAB	
C[C@H](CO)[C@H](C)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N[C@@H](C)[C@@H](C)CO	95993710	JORGYPUKRKTKNO-FQMQPWHVSA-N	429.558	0.736	0	40	ICAB	
CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N(C)C[C@H](O)CO)C2	643575050	DDZXIDJQZMIVCO-SFHVURJKSA-N	437.537	0.378	0	40	ICAB	
O=C(NCCCCCCNC(=O)O[C@H]1CCS(=O)(=O)C1)O[C@H]1CCS(=O)(=O)C1	8687279	PZOSMQKMBMZNNG-KBPBESRZSA-N	440.540	0.373	0	40	ICAB	
CCCn1nc(C(=O)N(CC)CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O	9496432	OONCYDNOPBDMCC-CQSZACIVSA-N	434.518	0.572	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC(C)C)cc1OC	9577240	MTXIJXUWRDPDNL-INIZCTEOSA-N	429.495	0.082	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	20032685	UHQRMPRKHVDFDB-UHFFFAOYSA-N	427.504	0.280	0	40	ICAB	
COCCN1C(=O)[C@@H]2[C@@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	20566434	SYBQALHEBYPZNF-JTJHUGLZSA-N	438.278	0.197	0	40	ICAB	
CCc1c(C(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)cnn1-c1ccc(OC)nn1	48265493	WERIYIWPVODPOZ-CRAIPNDOSA-N	430.509	0.700	0	40	ICAB	
C[C@H](NC(=O)c1ccoc1)C(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1	58245114	GDLVCKFFGXWBLW-HNNXBMFYSA-N	435.502	0.876	0	40	ICAB	
O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	70640942	SYNPVRHJUITVTR-UHFFFAOYSA-N	442.501	0.644	0	40	ICAB	
COCCN1C(=O)/C(=C(\C)Nc2ccc(S(=O)(=O)NC(C)C)cc2)C(=O)NC1=S	105210014	CQVFMVBPXFHEAR-NTCAYCPXSA-N	440.547	0.949	0	40	ICAB	
O=C(NCC1CCC(CNC(=O)[C@H](O)C2CCOCC2)CC1)[C@H](O)C1CCOCC1	531303862	AYZGLEXRKUKQDB-YEYPGUGLSA-N	426.554	0.600	0	40	ICAB	
O=P(O)(O)O[C@@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)[C@@H](O)[C@@H]1O	5665367	PHEHFLWZXFWCCY-RKLWJJNISA-N	441.312	0.264	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12	6041522	HIWJJOYYZFELEZ-LFNIVQCGSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(N)s1	12859600	XSYWKKUVOWALBW-UHFFFAOYSA-N	445.548	0.881	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1	38756247	NMEGLCQUYDTDPI-HNNXBMFYSA-N	444.579	0.928	0	40	ICAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c(=O)n(C)c1=O	46586113	DGEYACVEZTZMEF-UHFFFAOYSA-N	427.417	0.061	0	40	ICAB	
CC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@@](O)(COc2cccc(F)c2)C1	585282718	NCFWYPCWZDZFIV-HXUWFJFHSA-N	443.541	0.524	0	40	ICAB	
CN(C)CC(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2	643574451	XWBCOWREHWDMDV-RBUKOAKNSA-N	433.549	0.362	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN3[C@H](C2)C(=O)N(Cc2ccccc2)C32CCOCC2)cn1	1772595988	XJYWNFJHWBSYCJ-LJQANCHMSA-N	445.545	0.644	0	40	ICAB	
CCn1ccnc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCOc2cccc1c2	2037972684	ZSUNELBQNYKIJJ-UGESXGAOSA-N	435.521	0.542	0	40	ICAB	
CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1cccc(F)c1	2332242088	FHMJRIQHXYKKKK-BZSNNMDCSA-N	440.541	0.301	0	40	ICAB	
NC(=O)NC(=O)COC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2	9127603	DSPNHLPEZGWKDR-UHFFFAOYSA-N	429.451	0.035	0	40	ICAB	
O=C(NCCc1ccco1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1	9577628	JPRNMSJCAQDWBO-CQSZACIVSA-N	427.504	0.553	0	40	ICAB	
CC(C)C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C	10850020	LTYRDGSIZHFWGT-DZGCQCFKSA-N	438.506	0.903	0	40	ICAB	
CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1	36370475	YETQFYGWVHYAGM-UHFFFAOYSA-N	440.504	0.465	0	40	ICAB	
COC(=O)c1cnc(N[C@H](C)CN2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1	48303131	CLFREURQCPVGAP-CQSZACIVSA-N	428.511	0.022	0	40	ICAB	
O=C(COc1ccccc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1nnc[nH]1	256055726	QWJIFRJCXDEEFK-DHDCSXOGSA-N	446.452	0.896	0	40	ICAB	
CS(=O)(=O)N(CCCC(=O)NCCCN1CCOCC1)c1ccc2c(c1)OCO2	408703994	IADKRZWNWOMGAE-UHFFFAOYSA-N	427.523	0.800	0	40	ICAB	
COc1ccc(S(=O)(=O)N(CCCC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575425353	DPOZLQGIBACZRX-CYBMUJFWSA-N	448.519	0.696	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4802713	BZOOEMDKUJHUEP-CKRXIKOQSA-N	425.423	0.395	0	40	ICAB	in-vitro
O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N1CCN(c2ncccn2)CC1	9949776	VMTNKOWNDUGYLN-FQEVSTJZSA-N	426.502	0.970	0	40	ICAB	
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(c2ccccc2F)CC1	10233872	CDDJHFLVTBRJSB-UHFFFAOYSA-N	439.495	0.956	0	40	ICAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1	12004701	WYAFGBIPBFYUHD-LBPRGKRZSA-N	438.549	0.091	0	40	ICAB	
CCn1c(=O)c2sccc2n(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1=O	13533146	NTZIFCDXAMQPFE-UHFFFAOYSA-N	436.515	0.251	0	40	ICAB	
Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=O)c(N)n1	13540298	ZGJUYGIRPQSCFA-UHFFFAOYSA-N	440.311	0.716	0	40	ICAB	in-vitro
Cn1c(N)c(C(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)n(C)c1=O	15523955	NYWXJRCKNSZLQT-UHFFFAOYSA-N	440.426	0.475	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1	20713709	SOERSTAXBDAKTG-VMPITWQZSA-N	448.589	0.728	0	40	ICAB	
O=C(NCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	20725067	FMSMVGUSJJYESA-UHFFFAOYSA-N	445.526	0.841	0	40	ICAB	
CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)C(C)(C)C)CC1	22409199	UAHJRZBIOGTDMW-UHFFFAOYSA-N	448.524	0.323	0	40	ICAB	
Cc1nn(-c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2C(C)C)c(C)c1C	22768315	DYBXBBLWBYZVRA-UHFFFAOYSA-N	429.525	0.921	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)CC1	36625471	MBBOKMMODZMFSA-FQEVSTJZSA-N	429.498	0.907	0	40	ICAB	
O=C(NCC1CCN(S(=O)(=O)c2cccnc2)CC1)C(=O)Nc1ccc2c(c1)OCO2	70902558	MWCPQBWJDMEIOA-UHFFFAOYSA-N	446.485	0.966	0	40	ICAB	
CC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ncccn3)C2)CC1	72309580	IODJVVYUDFJOIQ-QGZVFWFLSA-N	425.555	0.592	0	40	ICAB	
Nc1ncnc2c1ncn2[C@H]1CN(C(=O)CCCc2nc(O)c3ccccc3n2)C[C@@H]1O	257236655	HDCPDAGGFCLNCJ-GJZGRUSLSA-N	434.460	0.824	0	40	ICAB	
CN1CCC2(CCCCN(C(=O)CCn3ccnc3)CC[C@H](O)[C@H](O)COC2=O)CC1	643578849	JLGROKVUPAVFAT-RBUKOAKNSA-N	436.553	0.653	0	40	ICAB	
COc1ccc(OCC(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1	12164474	UNKXQQZMOOLWTB-UHFFFAOYSA-N	449.533	0.522	0	40	ICAB	
O=c1ccc(-c2cccs2)nn1C[C@H]1CCCN1S(=O)(=O)[C@H]1CCS(=O)(=O)C1	13266501	MFDYFXZEBNTNDI-KGLIPLIRSA-N	443.572	0.953	0	40	ICAB	
CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20029389	FOQQVEVTCNPOOG-UHFFFAOYSA-N	428.493	0.641	0	40	ICAB	
NC(=O)C1CCN(C(=O)Cn2nc(C(=O)N3CCOCC3)cc2-c2cccs2)CC1	23142139	CGUWKVDJEDMRHT-UHFFFAOYSA-N	431.518	0.808	0	40	ICAB	
CCOC(=O)c1c[nH]nc1S(=O)(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1	72312974	KQPWLQMJFDNUJR-UHFFFAOYSA-N	428.492	0.622	0	40	ICAB	
O=C(NCC1CCC(CNC(=O)[C@@H](O)C2CCOCC2)CC1)[C@@H](O)C1CCOCC1	531303861	AYZGLEXRKUKQDB-PNGKTBNWSA-N	426.554	0.600	0	40	ICAB	
O=C1C(=O)N(C2CCCC2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	3347239	JLAPYEBAEDLHMS-QGZVFWFLSA-N	447.513	0.936	0	40	ICAB	
Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)N(C)S(=O)(=O)N1	72335163	XFGGTXKBXBOLCM-VQTJNVASSA-N	446.577	0.653	0	40	ICAB	
NC(=O)COc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O	89811905	VRNDDZYWMQJDJL-UHFFFAOYSA-N	435.458	0.530	0	40	ICAB	
CC(=O)NCC(=O)N1CC[C@H](c2ccc3c(=O)n(C)c(=O)n(Cc4ccccc4)c3n2)C1	257225193	FFGFIFHZDXECCC-KRWDZBQOSA-N	435.484	0.596	0	40	ICAB	
CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCCN)cc2)[C@@H](O)[C@@H]1O	257242674	IDPUQTBDEBVZKR-JOCBIADPSA-N	441.492	0.061	0	40	ICAB	
CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)c2ccccc2c1=O	1351540	GMTYRMIJZUCIJQ-UHFFFAOYSA-N	442.501	0.850	0	40	ICAB	
O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	5885375	RMIMRCQCZZIEDQ-PDOICOKGSA-N	433.848	0.062	0	40	ICAB	
CC[C@]1(C)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O	9413445	RVGCMKMQOZZGQP-SFHVURJKSA-N	426.470	0.978	0	40	ICAB	
Cn1cc(C(=O)NCCN2CCOCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21	9820105	GNTORGSVNKUKNJ-UHFFFAOYSA-N	431.880	0.733	0	40	ICAB	
O=C(NCC(=O)N1CCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	12389549	UOZDVASJOUSCFZ-UHFFFAOYSA-N	437.547	0.831	0	40	ICAB	
NC(=O)COc1ccc(C(=O)OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1	15512997	APMLZXLLCVAQHI-INIZCTEOSA-N	438.502	0.666	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCN(CC4=CCCOC4)C3)nc(O)c2C1	19583764	QSWOKVUMZCYIPC-MRXNPFEDSA-N	437.566	0.873	0	40	ICAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)NC(=O)c1cccn1C)C2=O	22208624	CWTABPPQZYEJEX-YEJXKQKISA-N	432.477	0.962	0	40	ICAB	
COc1cc(OC)nc(NC(=O)CSc2nnc([C@@H]3CCS(=O)(=O)C3)n2C)n1	32865443	WSXSYOXUIMBWPL-SECBINFHSA-N	428.496	0.255	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CCN(Cc3ccccc3F)CC2)C1	585291449	PPSJXHWEOSUPSH-YADHBBJMSA-N	449.548	0.740	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2cccnc2)c(C)c1	8684573	OCRTZVQRDLPUHK-SFHVURJKSA-N	446.529	0.786	0	40	ICAB	
O=C(CNS(=O)(=O)c1ccc(F)c(F)c1F)OCn1nnc2ccccc2c1=O	10901722	OLLBSEMKMSNAFK-UHFFFAOYSA-N	428.348	0.688	0	40	ICAB	
COc1ccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)c(OC)c1	12164892	OWIHAVRIRMEQHK-UHFFFAOYSA-N	449.533	0.766	0	40	ICAB	
COc1ccc(N2C(=O)c3ccc(C(=O)N[C@H]4CS(=O)(=O)C[C@H]4O)cc3C2=O)cc1	20717160	HNPGVDARPUXYMJ-DLBZAZTESA-N	430.438	0.384	0	40	ICAB	
O=C(NCCN1CCNC1=O)C1=NO[C@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1	585101347	ZQRZDWXJKPOXJF-QGZVFWFLSA-N	441.414	0.752	0	40	ICAB	
C=CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c1	1625481284	YHGDVFVSVWOCLI-HZPDHXFCSA-N	436.534	0.923	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)CC1	9453725	AKAFEEZHUCHRQB-HOTGVXAUSA-N	446.504	0.854	0	40	ICAB	
CCCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9576834	HCDKOENCYNMCEE-QGZVFWFLSA-N	441.506	0.227	0	40	ICAB	
C[C@]1(O)COC2(CCN(C(=O)c3ccc(OCCN)cc3)CC2)C[C@@H]1NS(C)(=O)=O	257218937	DEXONSDGZSYEGA-HKUYNNGSSA-N	441.550	0.088	0	40	ICAB	
C[C@]1(O)C[C@@H](O)CN(C(=O)Cn2cnc3ccccc32)C[C@@H]1n1cnc2c(N)ncnc21	257332699	XYHPZLLZDIBCTP-QTPGKHNVSA-N	436.476	0.344	0	40	ICAB	
CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCN(C)C1=O	643565534	IWFWTNQAXJCHDV-PXNSSMCTSA-N	444.532	0.693	0	40	ICAB	
COCCN1C(=O)CCc2cc(NC(=O)NC[C@]34COCCN3C(=O)COC4)ccc21	1624012226	AYBOOXITJJUXRN-OAQYLSRUSA-N	432.477	0.362	0	40	ICAB	
Cn1c(=O)c2c(nc(NC[C@H](O)CO)n2Cc2c(Cl)cccc2Cl)n(C)c1=O	8934154	REGLETILQPHHSZ-VIFPVBQESA-N	428.276	0.554	0	40	ICAB	
CCN1CCN(C(=O)[C@@H](C)Oc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)CC1	23718593	JKGLIZAUANMPLV-OAHLLOKOSA-N	438.550	0.501	0	40	ICAB	
COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)CC1	35877385	JIEVNBRAHSHJSB-UHFFFAOYSA-N	446.895	0.420	0	40	ICAB	
CN(CC(=O)N1[C@@H]2CC[C@@H]1Cn1c(nc3ccccc3c1=O)C2)[C@@H]1CCS(=O)(=O)C1	100119425	KVBRGOZTMHIWQZ-BZUAXINKSA-N	430.530	0.431	0	40	ICAB	
CSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)c1c[nH]c2ccccc12	231533635	RCGWMDKQQCLMSA-GXTWGEPZSA-N	436.490	0.625	0	40	ICAB	
CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	6878617	FESOMSVDOVNGJH-SFHVURJKSA-N	437.543	0.839	0	40	ICAB	
CCOC(=O)Cc1csc(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n1	19315576	MVQXGXGYXUQGRW-CQSZACIVSA-N	447.604	0.672	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(N)cc(N)n1	24766368	RYYOZHQTDFBYIZ-UHFFFAOYSA-N	438.535	0.701	0	40	ICAB	
COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCC(O)CC2)N3C)cc1	35442570	YJGWZIZOZFBTJU-ZEYPLWLESA-N	444.576	0.832	0	40	ICAB	biogenic,in-vitro
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccc3nncn3n2)CC1	36704266	MRIICSXSXMDNBJ-UHFFFAOYSA-N	441.517	0.871	0	40	ICAB	
CCOC(=O)N1CCN(S(=O)(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)CC1	40313177	VZYUOARMXKHNBI-UHFFFAOYSA-N	441.506	0.875	0	40	ICAB	biogenic
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1	101500722	RFDABJKXXAEBOI-IYBDPMFKSA-N	441.525	0.885	0	40	ICAB	
CS(=O)(=O)NCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(N)=O)C1	257304073	SJYOOLIXMXOGPQ-FZMZJTMJSA-N	448.339	0.470	0	40	ICAB	
COC(=O)c1ccc(CNC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1	3257162	VHJJQXJLXQKWQD-UHFFFAOYSA-N	434.470	0.920	0	40	ICAB	
CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1	9290810	LPHYJSWIPUNDMK-INIZCTEOSA-N	444.536	0.627	0	40	ICAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12585156	AITAOQBRBPXPHZ-HXUWFJFHSA-N	434.452	0.976	0	40	ICAB	
COCC(=O)NCCC(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	12847524	UNQMJZQMJOYPPK-UHFFFAOYSA-N	446.426	0.821	0	40	ICAB	
O=C1NC(=O)[C@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)N1	12899563	FZCIEVHKEQDOQX-KRWDZBQOSA-N	430.486	0.661	0	40	ICAB	
CC(C)CN(C(=O)COC(=O)c1ccc(OCC(N)=O)cc1)[C@@H]1CCS(=O)(=O)C1	13985752	LPEXLCFICXXZTO-OAHLLOKOSA-N	426.491	0.379	0	40	ICAB	
O=C(NCCn1ncc2c(N3CCOCC3)ncnc21)[C@@H]1CC(=O)N(c2ccccc2)C1	17190164	FOFUQIRPUZNAFB-MRXNPFEDSA-N	435.488	0.832	0	40	ICAB	
CON(C)S(=O)(=O)c1cccc(C(=O)N2CC[C@@H](OCCN3CCOCC3)C2)c1	83867941	RAZUMDXWOXDHGX-QGZVFWFLSA-N	427.523	0.432	0	40	ICAB	
COc1cccc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1	2037977826	MZJHZFNUDVLCBH-XYVMCAHJSA-N	431.445	0.848	0	40	ICAB	
COc1ccccc1NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	6073882	ZLYTWGODQDNTCZ-OTWHNJEPSA-N	439.417	0.992	0	40	ICAB	
C[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	38185599	SOSLMHZOJATCCP-RKWUQAGCSA-N	432.381	0.783	0	40	ICAB	
Nc1nc(N)c2nc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1	1748978	IZMQQJRPFCPPQS-NSHDSACASA-N	440.420	0.244	0	40	ICAB	
CCCNC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1	9518655	ZFYAAIXBCNRDMC-UHFFFAOYSA-N	441.535	0.868	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCC2)cc1C	9577403	LTAIWIXUSWASLR-SFHVURJKSA-N	439.534	0.916	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCS(=O)(=O)C1	15686881	ZIJBJNJIXBRIEG-HIFRSBDPSA-N	446.547	0.518	0	40	ICAB	
O=C(CSC[C@H](O)[C@@H](O)CSCC(=O)NCc1ccco1)NCc1ccco1	40546078	AGPXQXUAWJEWPK-HOTGVXAUSA-N	428.532	0.993	0	40	ICAB	
C[C@@H](OC(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1)C(=O)Nc1cc(F)ccc1F	78999672	VCELFORKPZSFOE-MRVPVSSYSA-N	430.389	0.241	0	40	ICAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1cccc(O)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O	575426244	PMQKMTUYWHTWSN-CVEARBPZSA-N	441.483	0.752	0	40	ICAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1nnc(N)s1	3228315	GPAKPHPOVJJALK-UHFFFAOYSA-N	445.548	0.881	0	40	ICAB	
CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)C2)CC1	20646819	UCICTUJZBQAPBA-QGZVFWFLSA-N	434.562	0.988	0	40	ICAB	
O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1	22690142	HMASIIWSLRJUKH-UHFFFAOYSA-N	447.513	0.956	0	40	ICAB	
O=C1Cc2ccccc2N(C(=O)N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21	44135914	WWQCHHFYIDCMSO-QXCZDIPSSA-N	428.397	0.165	0	40	ICAB	in-vitro
CC(C)NC(=O)N1CC[C@@]2(CCn3c2nc2c(c3=O)CN(C(=O)c3cnn(C)c3)CC2)C1	306144422	ZERJEZJRMSPSKV-JOCHJYFZSA-N	439.520	0.641	0	40	ICAB	
Cc1cc2c(cc1S(=O)(=O)NC(=O)C1CCN(S(C)(=O)=O)CC1)O[C@H](C)C(=O)N2	585273077	QRHDMYYUZHMRGS-LLVKDONJSA-N	445.519	0.191	0	40	ICAB	
Cc1c(NC(=O)CCn2ncn(C)c2=O)ccc(NC(=O)CCn2ncn(C)c2=O)c1C	646533617	FSTQJISQVQJJDM-UHFFFAOYSA-N	442.480	0.151	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)cc1C(N)=O	12818924	RMECMOYMUSZAEU-UHFFFAOYSA-N	442.900	0.992	0	40	ICAB	
O=C(CNC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1	17127846	IGMUMKJYPXIKTP-GOSISDBHSA-N	443.456	0.250	0	40	ICAB	
CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1	19961911	PZVKPWKNGITQQT-MRXNPFEDSA-N	442.347	0.896	0	40	ICAB	
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1cccc(F)c1	20464886	WTUODMLGPJMNSS-CLAROIROSA-N	429.492	0.867	0	40	ICAB	biogenic,in-vitro
C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N[C@@H](C)c1ccccc1	23053623	VJVAORUJVNJDLM-OFQRWUPVSA-N	435.502	0.961	0	40	ICAB	
CNC(=O)CN1CC2(CCN(CC(=O)OC)CC2)COc2ccccc2S1(=O)=O	96263577	ZPQVMPGSXRJFTC-UHFFFAOYSA-N	425.507	0.071	0	40	ICAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)N1CCOCC1	408607889	QWJOTUSSYUSCRB-AWEZNQCLSA-N	425.507	0.199	0	40	ICAB	
CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1CC1CCCCC1	2332242096	GCTSQIPWPVAQRN-BZSNNMDCSA-N	428.599	0.542	0	40	ICAB	
COc1ccc(-n2nnnc2SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1	9508091	OKLYZWABYAJTGA-UHFFFAOYSA-N	445.505	0.745	0	40	ICAB	
CCn1c(=O)c2cc(Br)ccc2n(CC(=O)N2CCC(C(N)=O)CC2)c1=O	9698394	VSHPEMAAYLFRDR-UHFFFAOYSA-N	437.294	0.670	0	40	ICAB	
COc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(CSc2nnnn2C)cc1=O	10254852	NQMNIFYJCHEFMX-UHFFFAOYSA-N	444.473	0.718	0	40	ICAB	
C[C@H](C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1	32821951	PBTXSZZKPHBHMA-FCXFSAMCSA-N	430.409	0.457	0	40	ICAB	
O=C(CCCNC(=O)c1ccc(F)cc1)N[C@@H]1CCCN(CCN2CCOCC2)C1=O	96004499	IRBDHWIBPRHFKW-LJQANCHMSA-N	434.512	0.775	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC2(CC1)O[C@H](C(=O)NCc1ccccc1)Cn1ccnc12	96144694	XATLALQRNJIVNO-KRWDZBQOSA-N	433.534	0.696	0	40	ICAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCC(O)(c4cccnc4F)CC2)[C@@H]3C1=O	247886136	RRLICWLSGWJGFJ-YTSMVRMISA-N	445.491	0.849	0	40	ICAB	
CN(C)c1ncc2c(n1)CC[C@H](NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C2	585150306	LSJHEZSZLCWLCD-KRWDZBQOSA-N	445.545	0.851	0	40	ICAB	
CC/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2O	3618497	SLYDIPAXCVVRNY-AMTPALHNSA-N	431.441	0.003	0	40	ICAB	biogenic
O=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	4435446	ACZBVDMOMJYJPH-UHFFFAOYSA-N	430.442	0.627	0	40	ICAB	
CC(=O)O[C@@H]1CO[C@H](n2cnc3c(=S)nc(N)[nH]c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4991317	SSDMUAGUBCKTPL-CGEWXTDFSA-N	425.423	0.395	0	40	ICAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1	9034092	PFAKDUZAVJIMCH-KWFDTGPKSA-N	438.458	0.167	0	40	ICAB	biogenic
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)NC[C@@H]1CCCO1	9660638	KFHUGBPQGQBRKZ-HNNXBMFYSA-N	438.440	0.630	0	40	ICAB	
CC(=O)NCC(=O)N1Cc2cn(C)nc2[C@H](C(=O)NCCc2c[nH]c3ccc(F)cc23)C1	19701274	RHIHRKQAGAUKPN-GOSISDBHSA-N	440.479	0.961	0	40	ICAB	
CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CCOC)CC1	19973380	RMZUKIIBACZYNK-LJQANCHMSA-N	441.492	0.617	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)CC1	20237051	KKXZRLSKESAXAJ-UHFFFAOYSA-N	429.495	0.771	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1	20489991	SVDIOOVAHOSLQU-HNNXBMFYSA-N	444.579	0.344	0	40	ICAB	
O=C(Cn1nnn(-c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)c1=O)NC1CC1	77100240	RPMZACMHTMMLEM-UHFFFAOYSA-N	430.428	0.903	0	40	ICAB	
Cn1c2c(c(=O)n(C)c1=O)N[C@@H]1N2CC(=O)N1c1ccc(I)cc1	101206927	FUVUFKBTKKDDEM-CQSZACIVSA-N	439.213	0.251	0	40	ICAB	
CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@@]34[C@@H]5[C@H]6C(=O)[C@H]3[C@@H]3[C@@H]6C[C@@H]5[C@H]34)CC2)c1	503622886	URUMUCYHUPVOLP-AUFCSSFMSA-N	440.521	0.702	0	40	ICAB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1sccc1C(N)=O	3324702	TZLNYIRIYXCVLX-SECBINFHSA-N	436.471	0.456	0	40	ICAB	
Cc1cc(O)c(C(c2ccc(O)cc2)c2c(O)cc(C)n(CCO)c2=O)c(=O)n1CCO	10217775	OYJFDEBHLGHCND-UHFFFAOYSA-N	442.468	0.908	0	40	ICAB	
Cc1c(C(=O)OCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cnn1C	14804038	VBYGKAIZJHYAJH-UHFFFAOYSA-N	436.490	0.223	0	40	ICAB	
CCOC(=O)N1CCN(CCn2c(C)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1	20062056	CHPKPSCHBGOEQG-UHFFFAOYSA-N	431.497	0.077	0	40	ICAB	
O=C1CCCN1Cc1nnc(Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)o1	25066381	ZQBWGOANBKPTMD-UHFFFAOYSA-N	425.492	0.759	0	40	ICAB	
O=C(C[C@H]1CN(C(=O)CN2CCOCC2)CC[C@@H]1Oc1ccccc1)N1CCOCC1	257217165	CXURXIHJFHUMKQ-FPOVZHCZSA-N	431.533	0.864	0	40	ICAB	
O=C1CN(CC(=O)N2CCO[C@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)CCN1	257310540	UFMUXCRUYFIZKY-IBGZPJMESA-N	431.468	0.502	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCC2)cc1C	9577399	LTAIWIXUSWASLR-GOSISDBHSA-N	439.534	0.916	0	40	ICAB	
C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)c3c(N)n(C)c(=O)[nH]c3=O)ccc2Cl)C1	13145560	JDTDABRTPMUNLO-SNVBAGLBSA-N	440.909	0.961	0	40	ICAB	
CCOC(=O)C1=C(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)NC(=O)N[C@H]1C	14640725	RYGDDHHITOHLSJ-FVINQWEUSA-N	430.417	0.701	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(S(C)(=O)=O)CC3)CC2)cc1	17815605	MMPTWNCSNXYMST-UHFFFAOYSA-N	445.563	0.200	0	40	ICAB	
CN(C)C(=O)CN1CCN(C(=O)[C@@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1	19748067	YETDVSLSQRKWDP-OAHLLOKOSA-N	426.514	0.069	0	40	ICAB	
NC(=O)C1CCN(C(=O)CN2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2Cl)CC1	54253602	PBZZUORYUZDESL-MRXNPFEDSA-N	435.912	0.193	0	40	ICAB	
C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2	72327998	OTQMMLRWYGRTPG-YRVVQQKDSA-N	434.518	0.243	0	40	ICAB	
CC(=O)N[C@H]1[C@@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@H](CO)[C@H](O)[C@@H]1O	216305736	AXRUKOYBSKRHCP-PKZLTQJGSA-N	440.257	0.484	0	40	ICAB	
Cn1cc(C(=O)N2CCN3C(=O)OC4(CN(C(=O)C5CC5)C4)[C@@H]3C2)c(C(F)(F)F)n1	1549163095	YSIYSBCFMCERPZ-LBPRGKRZSA-N	427.383	0.707	0	40	ICAB	
CCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	4355936	AFHVURHOFVGFLM-GOSISDBHSA-N	437.543	0.887	0	40	ICAB	
Cn1nc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1=O	9954773	GFXPNPIAWQWOIB-UHFFFAOYSA-N	430.408	0.946	0	40	ICAB	
CC[C@H](CO)NC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2	10219918	ASJBGBSZIACPAA-LLVKDONJSA-N	426.882	0.780	0	40	ICAB	
O=C(CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2)NCc1ccc2c(c1)OCO2	12414967	QXDSRFKZPYDGHU-UHFFFAOYSA-N	437.455	0.648	0	40	ICAB	
CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(CC(=O)NC2CC2)CC1	14118220	DAKXMFYMDAOEDT-QGZVFWFLSA-N	428.580	0.474	0	40	ICAB	
COCCN(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1	14228700	VZKBEJQLZIGHMD-QRWLVFNGSA-N	435.502	0.042	0	40	ICAB	
COc1ccc2c3c([nH]c2c1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@@H]3O	14828602	PIWNJAZCHHBADQ-MJJCUKRNSA-N	429.473	0.947	0	40	ICAB	biogenic
CCCCn1c(CN2CCN(CC(=O)NC3CC3)CC2)nc2cc(S(N)(=O)=O)ccc21	22805006	JEYWEOHMKDEQCQ-UHFFFAOYSA-N	448.593	0.880	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	103516427	IHORFNLQKOWMTR-LTFAXJHGSA-N	446.891	0.505	0	40	ICAB	
CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2NC1=O	585281466	JPDBXXOMQGRLOK-AWEZNQCLSA-N	445.519	0.273	0	40	ICAB	
COc1ccccc1NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	6073910	ZLYTWGODQDNTCZ-QRVBRYPASA-N	439.417	0.992	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1NS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1	12507937	JOHRFRVGBKBSEE-OLZOCXBDSA-N	432.520	0.639	0	40	ICAB	
C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N[C@H](C)c1ccccc1	23053620	VJVAORUJVNJDLM-IIAWOOMASA-N	435.502	0.961	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2cccc(Cn3cccnc3=O)c2)C[C@H](C)O1	48325014	LCXGNEVXXYBLCO-HOTGVXAUSA-N	449.533	0.852	0	40	ICAB	
Cn1ccnc1[C@](O)(CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(F)(F)F	61428368	MXZOCGXTHYCQNT-QGZVFWFLSA-N	425.367	0.380	0	40	ICAB	
COCCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(S(=O)(=O)C(C)C)CC2	72399058	ABCWTRRXBBJYCC-INIZCTEOSA-N	426.539	0.956	0	40	ICAB	
Cc1cc(N2CCC[C@H](NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)C2=O)n(C)n1	95403715	RHDHJPDZLBVMDK-INIZCTEOSA-N	437.497	0.800	0	40	ICAB	
CCS(=O)(=O)N1CCC2(CC1)O[C@@H](C(=O)NCc1cnc(C)cn1)Cn1ccnc12	96243847	WGTAATQAIKGJNV-MRXNPFEDSA-N	434.522	0.338	0	40	ICAB	
O=c1cc(CN2CCN(Cc3cc(=O)n4ccccc4n3)CC(O)C2)nc2ccccn12	534580708	NIFHKDJNTKRKOU-UHFFFAOYSA-N	432.484	0.381	0	40	ICAB	
COc1nc(CNS(=O)(=O)c2ccccc2Br)nc(N2CCOCC2)n1	575608786	YHQWZFXRLDMDGV-UHFFFAOYSA-N	444.311	0.958	0	40	ICAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCNC1=O	643564593	UVJGCTCWBPGYTG-VHFSOBRXSA-N	444.532	0.741	0	40	ICAB	
Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	3117211	FIUKLGOGMBEABS-UHFFFAOYSA-N	438.462	0.584	0	40	ICAB	
Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O	9425214	HXKAHKDPWYTLLS-UHFFFAOYSA-N	448.886	0.976	0	40	ICAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2cncc(Br)c2)c(=O)n(C)c1=O	11027863	ZACBKKBLLQQXTF-UHFFFAOYSA-N	439.266	0.982	0	40	ICAB	
Cn1c(=O)n(-c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c(=O)n1C	12427771	MOMSNOUHQYDJIK-UHFFFAOYSA-N	443.485	0.802	0	40	ICAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	15958790	OOWITYBOKZAVIR-FAODYONGSA-N	434.452	0.491	0	40	ICAB	biogenic
Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)cc1	19797035	CLQHBCIVWTYLDY-ROUUACIJSA-N	436.559	0.547	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C)cc2)c(=O)n1CC(=O)NC[C@@H]1CCCO1	33528103	IBXCYEUPSNCAIN-RCEAWKGLSA-N	430.526	0.686	0	40	ICAB	
CC(C)N(CCS(C)(=O)=O)C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2	95435597	SVIILBMRUPKURI-UHFFFAOYSA-N	448.563	0.798	0	40	ICAB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CN1CCN(CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	100088213	VGDIESMXHMPLAM-AOOVSPCUSA-N	436.512	0.133	0	40	ICAB	
COc1ccc(NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1	101169377	JOJWJTQLNWZNRE-IPMKNSEASA-N	439.417	0.992	0	40	ICAB	
C[C@@]1(O)CC2(CCN(C(=O)C3CCNCC3)CC2)OC[C@H]1n1cnc2c(N)ncnc21	585286113	NZFXRULBDMNUER-FOIQADDNSA-N	429.525	0.482	0	40	ICAB	
NC(=O)C1CCN(C(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1	2688642	OKPPSFQMESPBEM-HZPDHXFCSA-N	436.559	0.633	0	40	ICAB	
O=C(NCc1ccncc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	9489764	FDDYIMQILCRCSU-INIZCTEOSA-N	438.893	0.515	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1	12322807	OXOCVAQYCJONAV-IRXDYDNUSA-N	433.530	0.581	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)c2ccco2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12659904	RDSVABCHEGNUBB-VYIWNADRSA-N	441.389	0.093	0	40	ICAB	biogenic
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	15958451	NWBCSTDYTQBICF-FAODYONGSA-N	448.435	0.412	0	40	ICAB	biogenic
COCCN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	16024687	SYBQALHEBYPZNF-MAUHSQPMSA-N	438.278	0.197	0	40	ICAB	
C[C@@]1(NC(=O)CN2CC[C@]3(CCC2=O)CNC(=O)c2ccccc2O3)CCS(=O)(=O)C1	19461308	WKXAWTUJURRMPH-NHCUHLMSSA-N	449.529	0.254	0	40	ICAB	
CCCC(=O)N[C@H]1CCCN(C(=O)Cn2cc(S(=O)(=O)N(CC)CC)ccc2=O)C1	58268145	ZYGXNBWNMHDCSF-INIZCTEOSA-N	440.566	0.786	0	40	ICAB	
Cc1nn([C@@H](C)C(=O)NCCn2nnn(-c3cccs3)c2=O)c(=O)c2ccccc12	72341048	ZZIUDKYXQALSJQ-ZDUSSCGKSA-N	425.474	0.886	0	40	ICAB	
COc1ccc(OC)c(-c2cc(C(=O)NCCNS(=O)(=O)c3cn(C)cn3)n(C)n2)c1	206633745	UUGQQRLOFQYZJX-UHFFFAOYSA-N	448.505	0.546	0	40	ICAB	
COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1	225515485	RMIGXOGQXYETRC-UUWMRLDISA-N	433.427	0.629	0	40	ICAB	biogenic,in-vitro
Cn1cnc(S(=O)(=O)N2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)c1	1775972472	HQHUMBLELBUGSS-UHFFFAOYSA-N	439.505	0.821	0	40	ICAB	
CC(C)CN(C(=O)COC(=O)Cn1cnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1	4195289	QSISJHAXRRRWHK-HNNXBMFYSA-N	435.502	0.611	0	40	ICAB	
CC(C)Cc1nc(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)c2c(=O)n(C)c(=O)n(C)c2n1	8893648	CRKKUGBHCBGSLJ-CHWSQXEVSA-N	435.550	0.954	0	40	ICAB	
COCCN(C(=O)Cn1c(=O)oc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9172259	IWNBJQATYJGCQP-UHFFFAOYSA-N	431.449	0.362	0	40	ICAB	
O=C(Cn1cc(Br)c(=O)[nH]c1=O)N1CCC(C(=O)N2CCCCC2)CC1	12914537	LESOHBQJAMKRDX-UHFFFAOYSA-N	427.299	0.550	0	40	ICAB	
CNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1	14246856	WCOPQJVPAFSZNB-UHFFFAOYSA-N	442.519	0.346	0	40	ICAB	
CC(C)(C)N1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	16034089	CVXVPBYFEXYYOY-IPJQRFBASA-N	449.305	0.843	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)NCc3ccccc3)CC2)cc1	19831148	MERVZASSDMXGPT-UHFFFAOYSA-N	444.557	0.734	0	40	ICAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)NCCN1CCOCC1	19935506	WVIBBSSWZMYBME-UHFFFAOYSA-N	431.942	0.952	0	40	ICAB	
O=C(CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)N1CCOCC1)NC1CCCC1	35289248	IBLOMUZUAGKJSH-UHFFFAOYSA-N	432.477	0.531	0	40	ICAB	
COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CN3CCC(C4OCCO4)CC3)C2=O)cc1	69207157	UULNAPXGKGIOCR-OAQYLSRUSA-N	432.477	0.578	0	40	ICAB	
CN1CC(=O)N(Cc2ccc(C(N)=O)cc2NC(=O)CNC(=O)c2cccc(F)c2)C1=O	543890179	DJXFBRWRLUVVQY-UHFFFAOYSA-N	441.419	0.687	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)C1=NO[C@]2(CCCN(Cc3ncc(C(F)(F)F)[nH]3)C2)C1	585101281	URLHSSXFVZRTRE-BDJLRTHQSA-N	449.455	0.843	0	40	ICAB	
CC(=O)N1CCCN(C)CCN(C(=O)c2cc(=O)n(C)c(=O)n2C)Cc2ccccc21	643557114	DVQAVOFHFASYEQ-UHFFFAOYSA-N	427.505	0.415	0	40	ICAB	
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	3537389	RDVFVNCRELSYIV-UHFFFAOYSA-N	442.428	0.890	0	40	ICAB	
C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)C[C@H](C)O1	8709718	PYAUFOWJINTXPL-STQMWFEESA-N	431.522	0.630	0	40	ICAB	
C[C@@H](OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(N)=O	11677006	ALYKTBKZQKBWMM-GFCCVEGCSA-N	431.898	0.370	0	40	ICAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	13998315	VMZDXUQFCYAKQW-QWSHFYNQSA-N	446.481	0.940	0	40	ICAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CN3CCOCC3)CC2)cc1	23674291	GLBWOJIEGNOTLE-LJQANCHMSA-N	425.595	0.984	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccc(Cl)c2)C1	31810289	XSIMLUWDDSNLQH-CYBMUJFWSA-N	440.909	0.742	0	40	ICAB	
CCOC(=O)N1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(O)nc3n2)CC1	67262817	CCHMBXLCAAHFGM-UHFFFAOYSA-N	440.416	0.889	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3CCC[C@@H](C(=O)N4CCN(S(C)(=O)=O)CC4)C3)ncn2)n1	70638184	QNXALQZYNRFBEI-QGZVFWFLSA-N	447.565	0.599	0	40	ICAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O	108098706	DNLFVHZSAZLAEN-XCVCLJGOSA-N	443.206	0.987	0	40	ICAB	
Cc1cc(C(=O)N[C@@H]2CO[C@H](Cn3c(=O)nc(O)c4ccccc43)[C@@H](O)[C@H]2O)c(C)o1	1615120740	UBFVKSKNVVQJLE-NRSFXHEJSA-N	429.429	0.231	0	40	ICAB	
CCCCn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)cn23)n(C)c1=O	10233449	ADUZAQIKPSJSQE-UHFFFAOYSA-N	430.490	0.895	0	40	ICAB	
O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1)Nc1nccs1	13148206	YTUJTEUKLIHBRX-AAEUAGOBSA-N	429.451	0.588	0	40	ICAB	
CNS(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)c1	226859721	DMOZIEWEXRIXNY-UHFFFAOYSA-N	425.444	0.288	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)N2CCC(n3nnc4ccsc4c3=O)CC2)CC1	390831417	RSFNYZIJYMIMRH-UHFFFAOYSA-N	425.536	0.688	0	40	ICAB	
COC(=O)Nc1ccc(S(=O)(=O)NC2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	575618090	YXJNBZVJBLWEPN-OAHLLOKOSA-N	431.536	0.795	0	40	ICAB	
O=C1CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC(=O)[C@@H](Cc2ccccc2)N1	643554951	SSWQIPHTAGPOAI-ZWKOTPCHSA-N	439.468	0.886	0	40	ICAB	
CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1CCS(=O)(=O)C1	6379225	KBJMFSLPVUIJCF-OCABNYQQSA-N	426.535	0.508	0	40	ICAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)C(=O)N(Cc3ccco3)C1=O)n2CC	8705092	BMLUOVDFGIYURC-UHFFFAOYSA-N	442.432	0.790	0	40	ICAB	
Cn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1[C@@H]1CCS(=O)(=O)C1	9155209	WSXMYUVOVVASRQ-OLZOCXBDSA-N	438.531	0.766	0	40	ICAB	
Nc1cc(N)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1	9613342	YBYMAYYTGVOVBK-UHFFFAOYSA-N	442.954	0.920	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(=O)n(C)n2)c1	9717099	XRHNKXIOHOKKES-UHFFFAOYSA-N	449.533	0.900	0	40	ICAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2C[C@H]2CCCO2)C1=O	10029284	HLRCMSSDAYAYGR-FZKQIMNGSA-N	431.478	0.443	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	12085996	VLADOKWELXBMLY-OYHNWAKOSA-N	427.505	0.630	0	40	ICAB	
NCCCCCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)c2n1	38580945	RGMLRJHDNMCVGX-SDBHATRESA-N	443.401	0.114	0	40	ICAB	in-vitro
COCCN1CCN(C(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326612	BQEWSQQTDBMQTG-HXOBKFHXSA-N	444.532	0.697	0	40	ICAB	
CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)N[C@@H]1CCC[C@H]1CNS(C)(=O)=O	508676218	JKWODEPKSSIUBY-YHUYYLMFSA-N	428.534	0.753	0	40	ICAB	
CCc1nnsc1C(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977768	DDYRXBVYBCPQTQ-MHDGFBEUSA-N	437.478	0.253	0	40	ICAB	
C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O	3531250	IHWKDSPDGNBQLC-QLJPJBMISA-N	444.307	0.519	0	40	ICAB	
COc1ccc(Oc2coc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1	8844376	AEQYPMPSPOCXMS-NKRQLCBBSA-N	446.408	0.773	0	40	ICAB	
COc1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1S(=O)(=O)N1CCOCC1	9222163	NHQDCQPHJUKQCU-UHFFFAOYSA-N	444.473	0.944	0	40	ICAB	
CC(=O)N1CCCc2ccc(NC(=O)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21	9738463	SOHOJJPMAUHYLV-UHFFFAOYSA-N	444.513	0.931	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCCN3S(C)(=O)=O)CC2)cc1	10220074	WMQJGGHKHMTYOT-KRWDZBQOSA-N	429.564	0.642	0	40	ICAB	
O=C1NC[C@@H](CCC(=O)N2CCc3ccccc32)N2C[C@@H](NC(=S)NC3CC3)C[C@@H]12	15707607	BXIDXIZORZVHMH-SCTDSRPQSA-N	427.574	0.924	0	40	ICAB	biogenic,in-vitro
CS(=O)(=O)c1cnc(N2CCOCC2)nc1C1CCN(C(=O)CN2CCCC2)CC1	72335929	SQCTVEXYJZOTIJ-UHFFFAOYSA-N	437.566	0.519	0	40	ICAB	
CC(=O)Nc1ncnc2c([C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)n[nH]c12	4879485	BEZIBQDJYRIKGG-RGXXSHLXSA-N	435.393	0.178	0	40	ICAB	
COc1ccccc1C1=NO[C@H](Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)C1	9327438	ZCPVNLLXMRBMDG-ZDUSSCGKSA-N	442.476	0.430	0	40	ICAB	
CC(C)CNC(=O)CNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	12389721	VBXDVPITBINJGS-UHFFFAOYSA-N	439.563	0.980	0	40	ICAB	
C[C@@H](OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC(N)=O	15634957	YRUMLKRDRXAYQK-KYOSRNDESA-N	441.506	0.235	0	40	ICAB	
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N3C(=S)NC(=O)C(C)(C)N23)cc(C(=O)OC)c1	19647046	UYKPFPZVZGWKPX-LBPRGKRZSA-N	448.457	0.210	0	40	ICAB	
COc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCN2CCOCC2)c1	20312388	HAWBDHWJXPPOLM-UHFFFAOYSA-N	438.488	0.694	0	40	ICAB	
COCCN1C(=O)[C@@H]2[C@H]([C@H](C)O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	20566435	SYBQALHEBYPZNF-MYAGOPIHSA-N	438.278	0.197	0	40	ICAB	
CN1CCN(CCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)CC1	22829597	DZXGBKBFJXXMDB-UHFFFAOYSA-N	447.399	0.969	0	40	ICAB	
COC(=O)c1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)cc1	96099660	ORHVLPRFPYZAAM-UHFFFAOYSA-N	428.492	0.229	0	40	ICAB	
COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(C4CCOCC4)C3)C2=O)cc1	225396359	QJHLSWFCCHNNDZ-MOPGFXCFSA-N	443.500	0.011	0	40	ICAB	biogenic,in-vitro
CS(=O)(=O)N1CCC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc4c3=O)CC2)CC1	225758903	FTEGNUCKIFGLJW-UHFFFAOYSA-N	434.518	0.525	0	40	ICAB	
NCCCC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@H](O)[C@H]1n1cnc2c(N)ncnc21	257302785	SEKDMLRODXHIID-FVCZOJIISA-N	439.520	0.459	0	40	ICAB	
CC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)[C@@H](C(=O)N(C)C)C1	257306369	SUAODIRBMMFHIP-GOSISDBHSA-N	438.550	0.017	0	40	ICAB	
Cn1ccnc1COc1ccc(CN2CC[C@@](O)(CNC(=O)c3c[nH]cn3)[C@H](O)C2)cc1	257310847	UGXBGRPSDCMGQR-DENIHFKCSA-N	440.504	0.450	0	40	ICAB	
CCN(CC)CC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2	643565742	IWOMXDKZWHIBKG-VQTJNVASSA-N	447.576	0.800	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1	11594680	SQUNCRSZTWHRQJ-UHFFFAOYSA-N	441.550	0.996	0	40	ICAB	
CC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)c2C(N)=O)C1	13790354	LQDPXONTOJQOHX-NSHDSACASA-N	428.536	0.362	0	40	ICAB	
Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccco2)cc1	17043122	QGURQVUFIJTEJL-LJQANCHMSA-N	449.529	0.668	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1	20768732	OXIXDFFCFWQKFM-UHFFFAOYSA-N	447.560	0.787	0	40	ICAB	
CC(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1	22510878	PKGOGEWZMIWXPY-IBGZPJMESA-N	425.551	0.794	0	40	ICAB	
Cn1cnc2c1c(=O)n(CCCOC(=O)c1ccccc1NS(C)(=O)=O)c(=O)n2C	24536233	NMLZWOTXDHMLSA-UHFFFAOYSA-N	435.462	0.052	0	40	ICAB	
COCC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	24751710	ZAQWVVYOBASLRO-UHFFFAOYSA-N	448.339	0.435	0	40	ICAB	
CCn1c(=O)c2ccccc2n2c(CN3CCN(CC(=O)NCC(C)C)CC3)nnc12	27553870	KIGVZBGZFXUGJG-UHFFFAOYSA-N	425.537	0.954	0	40	ICAB	
O=C(NCC(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1ccc(N2CCCC2=O)cc1	35326359	PJHFXICFBBGHJB-UHFFFAOYSA-N	441.532	0.310	0	40	ICAB	
O=C(c1nc(N2CCCC2)ncc1Cl)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1	40141624	PRLVDMLQADHWDA-CYBMUJFWSA-N	441.941	0.449	0	40	ICAB	
O=C(c1nnn(-c2ccc(C(F)(F)F)cc2)n1)N1CCN(S(=O)(=O)C2CC2)CC1	77100414	YPHZRDUZBSWHNU-UHFFFAOYSA-N	430.412	0.931	0	40	ICAB	
NC(=O)[C@@H]1CCCN(CCCNC(=O)Nc2cccc(CN3CCC[C@@H]3C(N)=O)c2)C1	588769884	AHTHRJLHGLIPLB-IEBWSBKVSA-N	430.553	0.845	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2nccnc2C)CCCCOC[C@H](O)[C@@H]1O	2037971364	XETRODKTFVRTRI-BJLQDIEVSA-N	438.525	0.013	0	40	ICAB	
Nc1ncc(NCCCNc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)c(O)n1	8627228	WMFWNLXPANBCNG-CYBMUJFWSA-N	432.437	0.726	0	40	ICAB	
O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	9252795	IDFMIDKNZARDOB-UHFFFAOYSA-N	427.486	0.991	0	40	ICAB	
C[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1	10385935	ZWTPXMAVCPRDDT-YPMHNXCESA-N	437.884	0.320	0	40	ICAB	
O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1	12080646	SXZLXBBGHRRJQQ-GOSISDBHSA-N	435.477	0.648	0	40	ICAB	
O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N[C@H]1CCS(=O)(=O)C1	17638167	WULDDDMNJLLWSJ-JTQLQIEISA-N	430.426	0.557	0	40	ICAB	
Cc1cnc2n(c1=O)[C@@H](CC(=O)N1CCN(c3ccc(-n4cncn4)nn3)CC1)CS2	96124296	PNEXYJMTSJIAKQ-AWEZNQCLSA-N	439.505	0.308	0	40	ICAB	
COCCOc1cc(CN2CC[C@@](O)(CNC(=O)c3c[nH]cn3)[C@H](O)C2)ccc1OC	257314512	UXHOMAAMECGRNY-TZIWHRDSSA-N	434.493	0.171	0	40	ICAB	
Cn1c(=O)c2c(ncn2[C@H]2CCN(C(=O)OCc3ccccc3)C[C@@]2(C)O)n(C)c1=O	257323960	WMOYILBSXIHQHW-YCRPNKLZSA-N	427.461	0.768	0	40	ICAB	
CC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CN(C(=O)[C@@H]1CCCN(CC(N)=O)C1)CC[C@H]2O	257329593	XKRJNEYUGSQBDE-RRPPUSTOSA-N	442.560	0.408	0	40	ICAB	
Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)N1CCN(Cc2c(C(=O)O)cnn2C)CC1	1616032972	YEEKUNXRPOYEMX-UHFFFAOYSA-N	440.453	0.771	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1	3339910	SQHDRGZZRGNKJQ-UHFFFAOYSA-N	438.483	0.938	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2ccccc2)cc1	9576696	UTUQICAOYZYMPQ-LJQANCHMSA-N	447.513	0.865	0	40	ICAB	
CCCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	9577123	XFEOOOHAMYYVMK-QGZVFWFLSA-N	443.522	0.473	0	40	ICAB	
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(C)c(C)c1	10274140	DWGORNHRCZOHRJ-INIZCTEOSA-N	445.520	0.939	0	40	ICAB	
CCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1	12444999	GIYNQAJVULPYAI-UHFFFAOYSA-N	433.534	0.686	0	40	ICAB	
CC(C)CN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)[C@H]1CCS(=O)(=O)C1	13039444	ZCTIYTNYVJQODT-BTYIYWSLSA-N	449.529	0.888	0	40	ICAB	
CCOC(=O)c1ccc(OC[C@@H](O)CN2CCN(CC(=O)NCCCOC)CC2)cc1	21842746	HOXRQWRPMLEBNJ-IBGZPJMESA-N	437.537	0.373	0	40	ICAB	
Cn1c(=O)c2ccc(C(=O)NCc3ccc(C(=O)N4CCOCC4)cc3)nc2n(C)c1=O	23113601	QYXLJZVTRSVGSO-UHFFFAOYSA-N	437.456	0.035	0	40	ICAB	
Cn1c(NC[C@H](O)CO)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C	8934250	UWIQIHHOJPFDBC-NSHDSACASA-N	428.276	0.554	0	40	ICAB	
O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)NCCN1C(=O)CSC1=O	13147732	OGQVOTWDWGYUAK-UHFFFAOYSA-N	433.442	0.418	0	40	ICAB	
CN(c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1	28711172	BKAFQOMHUUCVKB-LLVKDONJSA-N	440.420	0.400	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)CC1	32103735	JOVIXSWEBGYOHR-LBPRGKRZSA-N	430.324	0.906	0	40	ICAB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)Cn3nc(O)c4ccccc4c3=O)nc2c1	32666654	GESGPMGXXFPSAP-UHFFFAOYSA-N	436.380	0.869	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CN2CSCC2=O)cc1	40159067	GBYFJNVAEWGFOJ-UHFFFAOYSA-N	429.520	0.732	0	40	ICAB	
COCCN1C[C@@]23CN(C(=O)NCCc4ccc(F)cc4)C[C@@H](C[C@@H]2S1(=O)=O)O3	96146116	AWVIKAMHSFCLJS-AOIWGVFYSA-N	427.498	0.582	0	40	ICAB	
Cn1c(COCC(=O)N2CC[C@@](C)(O)[C@H](n3ccc(O)nc3=O)C2)nc2ccccc21	257247096	IXKHCARDRNXDKR-IIBYNOLFSA-N	427.461	0.577	0	40	ICAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1	260504155	DCMIXSUQYOSTIJ-INIZCTEOSA-N	429.564	0.581	0	40	ICAB	
O=C1CCCN1CCC(=O)N1CCOc2ccccc2CCCOC[C@@H](O)[C@@H](O)CC1	1615157104	OJFFXYGJTBQKQU-VQTJNVASSA-N	434.533	0.981	0	40	ICAB	
CCOC(=O)Nc1ccn([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1	5119167	VWBHWVDPWFJTMQ-DRPJVOAASA-N	441.393	0.136	0	40	ICAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	12525656	SUMZMUNKHYBTKC-UHFFFAOYSA-N	434.403	0.199	0	40	ICAB	
COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1	20059884	WHTLXIVZRHZQTJ-UHFFFAOYSA-N	440.504	0.779	0	40	ICAB	
COc1ccc(OCc2noc(CNS(=O)(=O)CCN3C(=O)CCCC3=O)n2)cc1	49027633	CQMWWRPFJVFMMU-UHFFFAOYSA-N	438.462	0.616	0	40	ICAB	
Cc1noc(CNC(=O)C2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)n1	70655661	MPIRWOACLNQBAM-UHFFFAOYSA-N	435.506	0.797	0	40	ICAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)CC1	1330343	SUMVJJPLJDWVAX-OAHLLOKOSA-N	429.564	0.960	0	40	ICAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	3329697	OSKXNZXWPSXEQW-HNNXBMFYSA-N	442.449	0.568	0	40	ICAB	
CCNC(=O)NC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl	3377930	QNGOWDDEROJZAO-ZWNMCFTASA-N	432.886	0.607	0	40	ICAB	
CCOC(=O)Nc1ccn([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1	5119164	VWBHWVDPWFJTMQ-XZDPQHSOSA-N	441.393	0.136	0	40	ICAB	
COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccco2)CC1	20465505	MEXFQKMIIQUGFA-IVAOSVALSA-N	431.489	0.329	0	40	ICAB	biogenic,in-vitro
CC1CCN(CCNC(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1	72326238	CZCBWZIEQIYXIH-QFIPXVFZSA-N	428.537	0.794	0	40	ICAB	
CCCCN(C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O	102431751	RSBCVJMMVMIJNV-ZIAGYGMSSA-N	433.509	0.837	0	40	ICAB	
CS(=O)(=O)c1ccc(-n2nnnc2CN2CC[C@@](C(N)=O)(c3ccccc3)C2)cc1	1659012360	LIEOLPKTVFSNDU-FQEVSTJZSA-N	426.502	0.695	0	40	ICAB	
Cc1c(NC(=O)[C@H](C)OC(=O)CN2C(=O)NC(C)(C)C2=O)c(=O)n(-c2ccccc2)n1C	2618944	LFNWRRWKLLOOQU-ZDUSSCGKSA-N	443.460	0.685	0	40	ICAB	
C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	72326742	OWEHGHUQRJSGTP-KIMHZCHSSA-N	428.489	0.630	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@H](CO)[C@@H](O)[C@H]1O	253475959	AXRUKOYBSKRHCP-OEIWHXMPSA-N	440.257	0.484	0	40	ICAB	
CN1CCN(C(=O)c2cn3cccnc3n2)C[C@@H]1C(=O)NCCOc1cccc(F)c1	257321064	VZXZNRNWHVWDDK-GOSISDBHSA-N	426.452	0.820	0	40	ICAB	
Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C)cc2O)c(O)c1	9021831	DETJQWCKCOZGSP-UHFFFAOYSA-N	444.440	0.961	0	40	ICAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1	20032074	XZGPULFUDOGUIW-MRXNPFEDSA-N	429.564	0.759	0	40	ICAB	
CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1	20800001	RMQLUABGZTZWLW-CQSZACIVSA-N	425.449	0.918	0	40	ICAB	
O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C12CC3CC(CC(C3)C1)C2	27531083	FRAFPDLFQRAJKO-DJLYUMCJSA-N	429.477	0.593	0	40	ICAB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)CN2C(=O)NC(C)(C)C2=O)c(=O)[nH]c1=O	32988953	XAZDJDYAJOIREV-UHFFFAOYSA-N	446.464	0.376	0	40	ICAB	
CN1CCCN(C[C@@]2(O)CCCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)CC1	257281912	ORLFBJNXJPUSNA-JOCHJYFZSA-N	430.553	0.649	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1	408704201	KWNLHOXYUDIDLM-CQSZACIVSA-N	441.506	0.913	0	40	ICAB	
Cc1cc(O)cc(=O)n1CCC(=O)N1C[C@H](CC(N)=O)[C@H](OC(=O)c2ccccc2)C1	643587011	OKIPHJKZKBTTGH-FUHWJXTLSA-N	427.457	0.812	0	40	ICAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O	12568589	TUJHUCDEMOSRBK-VLIAUNLRSA-N	449.485	0.360	0	40	ICAB	
COCCCN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	14252904	UZQSERPWIJUHCW-INIZCTEOSA-N	444.488	0.926	0	40	ICAB	
CC(C)NC(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3NC(=O)CN3CCC[C@@H](O)C3)[C@@]21C	19450041	DAWQAFWGMVULDM-KBHIOQAXSA-N	441.532	0.693	0	40	ICAB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OCc1ccccc1	22050087	IDEBBPWXWFHKBU-VIYGXFRKSA-N	437.445	0.859	0	40	ICAB	biogenic
COc1ccc([C@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1OCC(N)=O	96114935	IHSUMBQINYOSOB-HNNXBMFYSA-N	446.456	0.907	0	40	ICAB	biogenic
CN1C(=O)[C@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]3N1[C@H]2c1ccccc1	102796787	HXVRQUWNLUVFFZ-UEDNIHKISA-N	430.464	0.982	0	40	ICAB	
Cc1nc2ccc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)cc2[nH]1	257231077	GFDCUZCNBPRYOE-CQURBHOASA-N	436.476	0.792	0	40	ICAB	
O=S1(=O)CC[C@@H](NN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)C1	575422918	DGMIRYCGLJZTMK-CHWSQXEVSA-N	442.968	0.210	0	40	ICAB	
Cc1nc(N2C[C@@H]3CN(C(=O)[C@@H]4CC(=O)N(C5CCOCC5)C4)C[C@H]3C2)nc(O)c1F	1888855887	UOSUNNFLDKYNHG-ILXRZTDVSA-N	433.484	0.552	0	40	ICAB	
C[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	3299722	ZERKDHFFVLZURC-OKFGHLOFSA-N	437.543	0.972	0	40	ICAB	
NS(=O)(=O)c1ccc(CCC(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1	12909090	QXWQEVUQIJSXJW-UHFFFAOYSA-N	445.497	0.980	0	40	ICAB	
CCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)N1CCOCC1	15936165	SUFVDOHYRKTHFD-UHFFFAOYSA-N	434.493	0.777	0	40	ICAB	
O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)NCc3cccnc3)c2)C1	31772800	BYYPUUCADJRJIW-MRXNPFEDSA-N	430.529	0.521	0	40	ICAB	
CC(=O)N1CCN(CCNC(=O)C2(NC(=O)c3n[nH]c4ccccc34)CCCC2)CC1	72301488	OCTIXVLXEPTWHM-UHFFFAOYSA-N	426.521	0.886	0	40	ICAB	
CCOc1cc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)ccc1OCCN1CCOCC1	585270753	AXLPZAMBRSKRAB-SFTDATJTSA-N	435.565	0.674	0	40	ICAB	
Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)c4ccccc4)CN3C(=O)[C@H]21	1772595132	BBJAHHJURSHJLQ-DKKFBQAASA-N	435.484	0.138	0	40	ICAB	
CC(C)(C)OC(=O)NCCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1857794407	ZVWFIDAJVKIZRL-CYBMUJFWSA-N	444.444	0.941	0	40	ICAB	
NC(=O)CSc1nnc2n1-c1nnc(SCC(N)=O)n1-c1sc3c(c1-2)CCC3	2348293	GSRAGGIWRGNKPS-UHFFFAOYSA-N	434.532	0.533	0	40	ICAB	
COC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C	2724080	KIXKXXFUDUMKMW-UHFFFAOYSA-N	427.508	0.261	0	40	ICAB	
COC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O	8624396	NWSNNJFJELDJJJ-NZKYLMMGSA-N	425.457	0.464	0	40	ICAB	biogenic,in-vitro
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O	8790296	WAEMQFFZALZAPE-LZWOXQAQSA-N	447.488	0.931	0	40	ICAB	biogenic
O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1	12140287	PEZGLNAIVFEOMJ-MRXNPFEDSA-N	437.543	0.960	0	40	ICAB	
COc1ccc(OCCN2CCN([C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)cc1	22932882	FDAZUWFVGOCJAX-ROUUACIJSA-N	439.578	0.726	0	40	ICAB	
O=C(CN1CCN(C(=O)Cn2nc(O)c3ccccc3c2=O)CC1)N1CCCCCC1	23417620	GRZGEBTXYRHOJG-UHFFFAOYSA-N	427.505	0.649	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1	96124084	ZQDYIDLZCBWFOM-CYBMUJFWSA-N	428.478	0.560	0	40	ICAB	
O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1	575610967	QLIJFNZQNOMHDB-UHFFFAOYSA-N	443.471	0.630	0	40	ICAB	
Nc1nnc(SCC(=O)NCCCCCNC(=O)CSc2nnc(N)s2)s1	9360967	UIIVISONOJAFAF-UHFFFAOYSA-N	448.625	0.841	0	40	ICAB	
O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1	9576741	NEEZWTMLERGURJ-LJQANCHMSA-N	431.514	0.899	0	40	ICAB	
CC1(C)Cc2c(sc3c2c(=O)n(CCO)c(=O)n3CC(=O)NCc2ccco2)CO1	13608538	AQXRFWAUFACZHL-UHFFFAOYSA-N	433.486	0.978	0	40	ICAB	
CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CCN2C(=O)CCNC2=O)[C@H]1c1ccccc1	257334842	YHOHXTDDSILXGI-ZWOKBUDYSA-N	443.504	0.254	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12	4349022	KMOUJOKENFFTPU-GHRYLNIYSA-N	432.381	0.050	0	40	ICAB	
C[C@@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	8705054	MKOMKDUTNRNTEC-YPMHNXCESA-N	427.527	0.848	0	40	ICAB	
CCn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(=O)[nH]c1=O	9634807	VVKQBLBLLGGSCF-UHFFFAOYSA-N	431.373	0.175	0	40	ICAB	
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	14190148	MAJRTNSMHFYEFK-JTQLQIEISA-N	436.519	0.693	0	40	ICAB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)nc2c1	32666651	GJFBPKRUIHLNGM-CHWSQXEVSA-N	427.413	0.928	0	40	ICAB	
O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1	35355228	QUFJASLQIJGBCD-CYBMUJFWSA-N	442.925	0.111	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccnc4)on3)CC2)C[C@H](C)O1	40153918	LTGXNSRNXVQOQN-GJZGRUSLSA-N	435.506	0.848	0	40	ICAB	
CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14	70691758	XRARAKHBJHWUHW-SMCICNQZSA-N	437.577	0.502	0	40	ICAB	biogenic,in-vitro
CC(C)C[C@H](NC(=O)c1nccnc1C(=O)NCc1ccc(F)cc1)C(=O)NCCO	84575077	NCIQBBAAEJHHIM-INIZCTEOSA-N	431.468	0.799	0	40	ICAB	
C[C@H]1CCCN(c2ncc3c(n2)[C@H]2CN(S(=O)(=O)N(C)C)C[C@H]2S(=O)(=O)C3)C1	96252034	ZBWBHAGQAIDLGB-AEGPPILISA-N	429.568	0.216	0	40	ICAB	
CCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@]12C(=O)N(C)c1ccccc12	989176	QPPLWMHMUZXPRR-NRFANRHFSA-N	430.413	0.655	0	40	ICAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)n(C)c1=O	2640041	NFQZHFCYEOWSAU-FNORWQNLSA-N	429.429	0.953	0	40	ICAB	
COc1ccc(NC(=O)CN(C)C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	9127299	BXROKDIIKCAYQV-CQSZACIVSA-N	436.490	0.258	0	40	ICAB	
C[C@@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O	9129296	ICOXVXDTTNPHQX-IYXRBSQSSA-N	430.461	0.202	0	40	ICAB	
CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2C(=O)CCC2=O)ccc1OC	12200844	PPPSFPQRCLKPEW-ZDUSSCGKSA-N	430.504	0.546	0	40	ICAB	
CC(=O)c1cccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1	13134191	LIMDAEKGFGVDRA-UHFFFAOYSA-N	425.488	0.844	0	40	ICAB	
CCOCCN1CCN(CC(=O)N2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1	19531072	KDBWCRPJIOLKTM-IBGZPJMESA-N	431.581	0.940	0	40	ICAB	
CS(=O)(=O)Nc1nc(CC(=O)N2CCC[C@H](c3cc(=O)nc4n3CCC4)C2)cs1	19573214	CFOUVHCOQOKDTH-LBPRGKRZSA-N	437.547	0.966	0	40	ICAB	
CCc1nn2c(=O)cc(COC(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)nc2s1	21604736	LYHPKHCAQXFOKP-JTQLQIEISA-N	447.498	0.884	0	40	ICAB	
CC[C@@]1(C)NC(=O)N(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)C1=O	27035739	KIUHCAKZYDYPGN-NWVYZFQHSA-N	434.493	0.614	0	40	ICAB	
CCN1CCN(c2ccc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)CC1	32678976	ZJVWNNQFYONMGB-GOSISDBHSA-N	447.561	0.933	0	40	ICAB	
O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	102925745	CYZLSSZIKQFCHZ-HZPDHXFCSA-N	449.504	1.000	0	40	ICAB	
CSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)c1c[nH]c2ccccc12	231533655	RCGWMDKQQCLMSA-OCCSQVGLSA-N	436.490	0.625	0	40	ICAB	
COCc1cn([C@H]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)nn1	585149654	HFSYPWFMOZLESQ-KRWDZBQOSA-N	435.506	0.533	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2ccccc2Cl)cc1	3318292	CPHRKACWMRTFPK-UHFFFAOYSA-N	425.850	0.899	0	40	ICAB	
CCOCCCNC(=S)N1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)cc2)CC1	8687077	LUHQOICRDPHCBI-UHFFFAOYSA-N	436.534	0.857	0	40	ICAB	
CC(C)N(CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	8756214	GJMZJEIRGZFJKJ-UHFFFAOYSA-N	432.546	0.868	0	40	ICAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1	9600291	NZTGSADIPVWFTE-GOSISDBHSA-N	447.469	0.195	0	40	ICAB	
O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1	12080647	SXZLXBBGHRRJQQ-SFHVURJKSA-N	435.477	0.648	0	40	ICAB	
COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]2O)cc1	12603583	GRUCNPQEPCUBNW-YUVXSKOASA-N	428.485	0.963	0	40	ICAB	biogenic,in-vitro
O=C(COc1ccccc1)NCC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1	22409233	JNQRERQQZFTJBI-UHFFFAOYSA-N	435.484	0.763	0	40	ICAB	
O=C(CN1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1)NC1CC1	22915451	CETYPJCWUDTCSG-IBGZPJMESA-N	434.562	0.103	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)OCC3CC3)CC2)o1	58217434	FNSGELBRJIPCQC-UHFFFAOYSA-N	442.490	0.926	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(C(N)=O)CC3)C2)cc1OC	408561134	QXOFVKPOORPJMY-OAHLLOKOSA-N	439.534	0.828	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccco2)c(C)c1	8684580	DRTFYQGCQVTKCS-QGZVFWFLSA-N	435.502	0.984	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)Cn2nc3n(c(=O)c2=O)CCN3c2ccc(C)cc2)CC1	8849618	BQGHKBLSTXCYAF-UHFFFAOYSA-N	442.476	0.166	0	40	ICAB	
NC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12780419	DYNDPHFCEXLMKF-YLJYHZDGSA-N	438.484	0.777	0	40	ICAB	
CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)cc1	13375858	UVFLGNVRNJRZOZ-IRXDYDNUSA-N	430.548	0.222	0	40	ICAB	
COCCNC(=O)Cn1nc2c(c1NC(=O)C1CCN(S(C)(=O)=O)CC1)CSC2	23138958	IYQQGFZXGPVIII-UHFFFAOYSA-N	445.567	0.003	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)N[C@@H](C)CC	33527614	LRNXBCGLIPSNQC-OOSWSDKASA-N	446.525	0.768	0	40	ICAB	
O=C(CSC[C@@H](O)[C@H](O)CSCC(=O)NCc1ccco1)NCc1ccco1	40546075	AGPXQXUAWJEWPK-HZPDHXFCSA-N	428.532	0.993	0	40	ICAB	
CN(C)C(=O)CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@H]1CO	72321289	WFDLHQMUJMTBSH-WIYYLYMNSA-N	447.513	0.836	0	40	ICAB	biogenic,in-vitro
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1	408713767	UOYLWFRESBHNDK-UHFFFAOYSA-N	427.498	0.959	0	40	ICAB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(-n2cnnn2)cc1	9125403	ZFQNCWQZXZZXBQ-UHFFFAOYSA-N	434.503	0.926	0	40	ICAB	
COCCCn1c(C(=O)NC[C@H]2COc3ccccc3O2)cc2c(=O)n(C)c(=O)n(C)c21	11845191	VHPNLXGJGCHURU-AWEZNQCLSA-N	442.472	0.645	0	40	ICAB	
COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(C)cc1	12080792	YYXQRNFNWJIQCR-IBGZPJMESA-N	447.513	0.783	0	40	ICAB	
COc1cc(OC)cc(C(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)c1	12444918	NRONHXIBZMCFDZ-UHFFFAOYSA-N	435.506	0.376	0	40	ICAB	
COC(=O)c1ccc(-c2noc(C[C@@H]3O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]3O)n2)cc1	12603493	RWYQUEXZQAKKEL-HDEZJCGLSA-N	434.449	0.263	0	40	ICAB	biogenic,in-vitro
CN(C)S(=O)(=O)c1cccc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	12783021	QQQCGPFALXAMPW-ZDUSSCGKSA-N	442.519	0.041	0	40	ICAB	
CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(C)c2)CC1	20638847	MUPULJUFUJYWOB-SFHVURJKSA-N	445.520	0.425	0	40	ICAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCSc1ncn[nH]1	222793627	SUTIMFGIQRFOHX-UHFFFAOYSA-N	441.535	0.421	0	40	ICAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C(N)=O	11858353	QJCGBVDEQQLUKG-UHFFFAOYSA-N	439.471	0.661	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCCC(=O)N2CCN(Cc3cccs3)CC2)n(C)c1=O	12548079	BRFGAZSUVYKMRN-UHFFFAOYSA-N	430.534	0.620	0	40	ICAB	
CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CSCC(=O)O)C1	15672341	UKUMUBOZXDYOOI-NWDGAFQWSA-N	425.532	0.913	0	40	ICAB	biogenic,in-vitro
NC(=O)COc1ccc(S(=O)(=O)N2CC(n3cc(COc4ccccc4)nn3)C2)cc1	225629899	IBBIHULBLMJSSN-UHFFFAOYSA-N	443.485	0.967	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1C	575422592	LZCULNIITMIIDH-HZPDHXFCSA-N	435.589	0.977	0	40	ICAB	
COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@@H]2O)c(OC)c1	575425703	HLLJYXGVODRXEF-HOTGVXAUSA-N	443.499	0.763	0	40	ICAB	
NS(=O)(=O)c1cnn(CC(=O)N2c3ccccc3C[C@@H]2CNC(=O)C(F)(F)F)c1	1557099806	ZIHRRTYWNOCZGN-LLVKDONJSA-N	431.396	0.167	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)[C@@H]1CCS(=O)(=O)C1	3323483	XZFBYAAITZFCCY-KZULUSFZSA-N	425.532	0.867	0	40	ICAB	
Cn1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cn1	12848589	HWEHPOAAEIGLJZ-UHFFFAOYSA-N	442.881	0.890	0	40	ICAB	
COc1ccc(C(=O)Nc2ccc(CC(N)=O)cc2)cc1S(=O)(=O)N1CCOCC1	32046531	MQUYFSJNVLOMNG-UHFFFAOYSA-N	433.486	0.996	0	40	ICAB	
CCc1cc2c(=O)n(CC(=O)NCCn3nnn(-c4cccs4)c3=O)cnc2s1	72341064	XWMUNARCHPCTQP-UHFFFAOYSA-N	431.503	0.641	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	90760376	IDEBBPWXWFHKBU-XDWAVFMPSA-N	437.445	0.859	0	40	ICAB	biogenic
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CC(=O)O)c1=O	96222558	WZZSPLLSUBXEIW-ZDUSSCGKSA-N	429.429	0.832	0	40	ICAB	biogenic
CCOC(=O)[C@@H]1C(=O)[C@@H](C(=O)OCC)[C@@]2(C)[C@@H](C(=O)OCC)C(=O)[C@@H](C(=O)OCC)[C@@H]12	104283014	QYAJLZLIZRFMEL-GJCAYJJNSA-N	440.445	0.492	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N[C@]2(C)CCS(=O)(=O)C2)c1	9127161	KQYHGUMZPGWVGX-GOSISDBHSA-N	429.564	0.844	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)CCNS(=O)(=O)c2cccs2)NC(=O)N[C@@H]1C	9634193	XJRKLMQISAOHLE-SNVBAGLBSA-N	431.492	0.478	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCCN3S(C)(=O)=O)CC2)cc1	10220075	WMQJGGHKHMTYOT-QGZVFWFLSA-N	429.564	0.642	0	40	ICAB	
Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3CCN2CCOCC2)n(C)c1=O	20623867	RKULUMJPOYTMFA-UHFFFAOYSA-N	441.467	0.129	0	40	ICAB	
CS(=O)(=O)NCC[C@H]1CCCCN1C(=O)NCCS(=O)(=O)Nc1ccccc1	58210009	JREZIGXWLWMPBZ-MRXNPFEDSA-N	432.568	0.932	0	40	ICAB	
CCN(CC)C(=O)CN1C[C@H](C(=O)N(C)C)[C@]2(CCc3ccc(OC)cc3C(=O)N2)C1	72334388	ZYCCZRNDEWRSGA-XXBNENTESA-N	430.549	0.998	0	40	ICAB	
C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)Nc1nccs1	1830841	DILXHGWWMIOHCN-NRWJCBQCSA-N	427.479	0.983	0	40	ICAB	biogenic
COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1S(N)(=O)=O	9127634	TVKFWOLXAZVMGF-UHFFFAOYSA-N	449.532	0.394	0	40	ICAB	
CCN(CC)CCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1	9806503	RXHBCJWRFUAHPE-MRXNPFEDSA-N	440.566	0.423	0	40	ICAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1	13121030	RRYMRZBVGAYDRD-GOSISDBHSA-N	442.472	0.662	0	40	ICAB	
C[C@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2C1	22286991	HWIOAGPCDQQCIK-KRWDZBQOSA-N	438.532	0.885	0	40	ICAB	
CCN1CCN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1	24169244	IRHIVEVIKTYOMQ-OAHLLOKOSA-N	430.521	0.824	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc1	38486420	QIUNLKRBIPIYKO-UHFFFAOYSA-N	448.501	0.360	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccc4cn[nH]c4c3)CC2)no1	58278247	UGZHMYZACXVEHF-UHFFFAOYSA-N	439.476	0.762	0	40	ICAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC(O)(c4cccnc4F)CC2)[C@H]3C1=O	247886131	RRLICWLSGWJGFJ-SCYDXJQRSA-N	445.491	0.849	0	40	ICAB	
O=C(O)CCCC(=O)N[C@@H]1C[C@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	257201567	AIELCTSNWCJOMB-CFGMGRTJSA-N	440.460	0.976	0	40	ICAB	
O=C(c1ccco1)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)CC1	13371307	HAULDGGUUFMVIH-WMZOPIPTSA-N	438.527	0.677	0	40	ICAB	
CN(C)C(=O)CN1CCN(C(=O)Cn2cccc(C(=O)Nc3ccc(F)cc3)c2=O)CC1	19750672	WYMGLFBEEWVJGG-UHFFFAOYSA-N	443.479	0.472	0	40	ICAB	
CCOC(=O)C1=C(CN(C)CC(=O)NCCOC)NC(=O)N[C@H]1c1ccc(OC)cc1	21672717	MSRZCPQMWVYZEE-IBGZPJMESA-N	434.493	0.561	0	40	ICAB	
O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	23995576	ZTCCPNVDOLIMAX-RDJZCZTQSA-N	449.529	0.142	0	40	ICAB	
COc1cccc(NC(=O)CN(CCO)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1	24758030	HEAMTNHSGXGKOP-UHFFFAOYSA-N	439.472	0.613	0	40	ICAB	
CN1CCN(c2ncc3c(n2)[C@H]2CN(C(=O)c4ccccc4)C[C@H]2S(=O)(=O)C3)CC1	96252042	FZNNIRQAYDFFGL-ZWKOTPCHSA-N	427.530	0.765	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccco2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	245240655	RDSVABCHEGNUBB-KMOPNRPKSA-N	441.389	0.093	0	40	ICAB	
O=C(O)CCC(=O)N[C@@H]1C[C@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	257301177	RXHSXUNKGAALDP-CFGMGRTJSA-N	440.460	0.455	0	40	ICAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NC[C@H]2CCCO2)cc1	260716945	HDLGUBFQMRDILH-CRAIPNDOSA-N	441.550	0.599	0	40	ICAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(S(C)(=O)=O)CC2	1549166818	IXXKFEPXNFXRJB-SFHVURJKSA-N	435.546	0.944	0	40	ICAB	
CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C	2724081	XFHAROWIXOJQEV-UHFFFAOYSA-N	441.535	0.651	0	40	ICAB	
NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	9244399	YCHGFFPCGSIXQI-UHFFFAOYSA-N	447.469	0.602	0	40	ICAB	
CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCO)c(=O)c2cc3c(cc21)OCO3	9435616	UUNLFYKGFLUXDV-AWEZNQCLSA-N	435.502	0.710	0	40	ICAB	
CCCCN(C(=O)C(=O)N(CCCC)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	12620077	UUBHGILRKRMIGA-IYBDPMFKSA-N	436.596	0.618	0	40	ICAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O	12745773	CIYJXYMTFPFUCJ-SFHVURJKSA-N	440.445	0.228	0	40	ICAB	
Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N1CCOCC1	15019775	SKEAASPVZFYKST-UHFFFAOYSA-N	425.536	0.732	0	40	ICAB	
Cc1nc([C@@H]2CCCN(C(=O)CN3CCNC(=O)C3)C2)ncc1C(=O)N1CCCCC1	19763335	DTIPEGGQQQXPNW-QGZVFWFLSA-N	428.537	0.549	0	40	ICAB	
O=C(CCn1ccnc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	48331420	UOYCGZVEOQSPOF-UHFFFAOYSA-N	434.522	0.038	0	40	ICAB	
CC1(C)O[C@@H]2O[C@@H](C(=O)NCCC(=O)Nc3nccs3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1	6232638	QBKNZJCSBINFFI-HVNMYJMUSA-N	427.479	0.984	0	40	ICAB	
CCN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9883038	XSLNMLKUBNGQMY-UHFFFAOYSA-N	433.519	0.746	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O	17003171	HLVGVJFVAKPFOZ-BTABJRDXSA-N	427.801	0.386	0	40	ICAB	
COc1ccc(CN2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)cc1	25167963	MBBDIZOVOWRCOH-UHFFFAOYSA-N	430.486	0.732	0	40	ICAB	
O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCOCCOCCOCCOCC1	27825822	LIWMQOPAFPFDQK-UHFFFAOYSA-N	434.489	0.971	0	40	ICAB	
O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cccc(-n4cnnn4)c3)c2)CCN1	40106953	DYFCZTUMSPCRDG-UHFFFAOYSA-N	427.446	0.035	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)cc1OC	224324616	CYSRWIPYTBUQPN-UHFFFAOYSA-N	449.533	0.841	0	40	ICAB	
Cc1nnc(N2C[C@@H](F)C[C@H]2CN(C)C(=O)N[C@@H]2CCC[C@@H]2CNS(C)(=O)=O)o1	508654396	AFPRAJRJCNNGEI-CBBWQLFWSA-N	432.522	0.654	0	40	ICAB	
Cn1c(=O)c2cc(C(=O)N[C@H]3CCN(c4ccc(Cl)cc4)C3=O)cnc2n(C)c1=O	523494593	MTIDVIUTNIGZQD-HNNXBMFYSA-N	427.848	0.821	0	40	ICAB	
CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1	575420010	DBDQNIVXUNAGHS-LSDHHAIUSA-N	436.577	0.119	0	40	ICAB	
Cc1cccnc1CN1C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C(=O)[C@@H]1CNC(=O)C1CC1	2332242298	ZTFFIWUCOKPVQJ-BJLQDIEVSA-N	442.564	0.778	0	40	ICAB	
NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	8972077	SKXPXFPKMWAWBT-LPKYLRCGSA-N	432.864	0.115	0	40	ICAB	
CCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1	9544453	GSPQFHIXCUAFMQ-JRQWYPPZSA-N	440.562	0.898	0	40	ICAB	
COc1cc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)cc(OC)c1OC	9950773	SQLAVPUCGBEUHW-UHFFFAOYSA-N	439.490	0.991	0	40	ICAB	
COCCn1c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n(C)c(=O)n(C)c21	11835664	GJFCAYYLSIMCPZ-UHFFFAOYSA-N	444.488	0.675	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2cc(Cl)ccn2)CC1	12857470	VEPCLLUFGSUDSO-UHFFFAOYSA-N	441.897	0.603	0	40	ICAB	
CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1	14242899	MOPHJMGKQVZBGV-UONOGXRCSA-N	443.595	0.985	0	40	ICAB	
CCCNC(=O)CSc1nnc(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)s1	22094187	PTWPUSICPBTOEA-ZJUUUORDSA-N	438.622	0.940	0	40	ICAB	
NS(=O)(=O)NCCNC1=NON/C1=C(/N=O)Nc1ccc(F)c(Br)c1	143703253	YPBKTZBXSBLTDK-PKNBQFBNSA-N	438.239	0.167	0	40	ICAB	in-vitro
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)c5cnn(C)c5)C[C@H]4C3)ncn2)n1	585614984	JLGVUXPBVUKVKZ-IYBDPMFKSA-N	428.522	0.770	0	40	ICAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1	9739443	JCLQTAGVTOWHEG-UHFFFAOYSA-N	448.501	0.362	0	40	ICAB	
CC(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)Oc2ccccc21	10665052	LAPYPPFSVCNSEV-SFHVURJKSA-N	448.501	0.938	0	40	ICAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	14226178	YTMRBXSDCISORS-GJZGRUSLSA-N	435.477	0.610	0	40	ICAB	
CCOC(=O)CNC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N	16756187	SLEZQCBIARIOSU-UHFFFAOYSA-N	425.467	0.456	0	40	ICAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	32796916	JUYUXQQYFWPJEK-OLZOCXBDSA-N	427.910	0.773	0	40	ICAB	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)cc1	101356605	FXCFMWKATNVYPA-DXEZIKHYSA-N	429.381	0.739	0	40	ICAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N1CCOCC1	10793963	CYEQLAHXFVRJBD-ZDUSSCGKSA-N	446.909	0.765	0	40	ICAB	
O=C(NCc1ccccc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	12140182	SNYWJYCOBXNJGC-GOSISDBHSA-N	435.477	0.995	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc4ccccc4c3=O)CC2)cc1	18223362	NAZIFJTZSWZLBX-UHFFFAOYSA-N	442.497	0.938	0	40	ICAB	
O=C(Cc1ccccc1)NCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	24246477	AYWVVGKHYLVEKQ-UHFFFAOYSA-N	425.514	0.759	0	40	ICAB	
CCc1c(C(=O)N2CCCN(CC(=O)NC(C)C)CC2)cnn1-c1ccc(OC)nn1	58055355	TXFBRHOBMKHNOG-UHFFFAOYSA-N	429.525	0.906	0	40	ICAB	
CC(=O)N1Cc2ccccc2OC2(CCN(C(=O)CN(C)[C@H]3CCS(=O)(=O)C3)CC2)C1	72394347	QFCNYEOVNWAVGH-IBGZPJMESA-N	449.573	0.908	0	40	ICAB	
C[C@]12CN(C(=O)CNC(=O)[C@H](N)Cc3ccccc3)C[C@H]1NC(=O)c1ccccc1C2=O	72395037	NKIRSFIYSLCVCG-IECBHUPTSA-N	434.496	0.516	0	40	ICAB	
Cn1c(=O)c2cc(C(=O)N3CCN(CC(=O)c4ccc(F)cc4)CC3)cnc2n(C)c1=O	95451374	OMRCKVJOESEIID-UHFFFAOYSA-N	439.447	0.412	0	40	ICAB	
Cc1nc2cc([C@@H]3CCCN(C(=O)CN(C)[C@@H]4CCS(=O)(=O)C4)C3)nn2c(O)c1C	100137824	JKEMYYGGYACEOA-HZPDHXFCSA-N	435.550	0.877	0	40	ICAB	
CN1CCN(c2ccc(C(=O)N3CC[C@H](O)[C@@H](n4ccc(O)nc4=O)CC3)cc2)CC1	257203828	ARVFCSJYXOFMBF-OALUTQOASA-N	427.505	0.539	0	40	ICAB	
CCc1nnc2ccc(N3C[C@@H]4CN(S(=O)(=O)c5c(C)nn(C)c5C)C[C@H]4C3)nn12	1888922051	COHKLDVYTNZOIU-HUUCEWRRSA-N	430.538	0.794	0	40	ICAB	
Cc1nn(C)cc1CCC(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977855	POLCCDASRDXJGO-VVWQDTPRSA-N	447.492	0.200	0	40	ICAB	
CN(C)CCN1[C@H]2CCN(S(=O)(=O)C3CC3)CC[C@@H]2Oc2ccccc2S1(=O)=O	2055793475	IQYQWLYRKWLKCZ-IRXDYDNUSA-N	443.591	0.957	0	40	ICAB	
O=C(NCCN1CCOCC1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3	13624206	AEIOHSPVNBZTSU-ITBLURSFSA-N	427.457	0.150	0	40	ICAB	
COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCOCC2)CC1	36351204	IKQZISNHNYFDRZ-UHFFFAOYSA-N	432.930	0.482	0	40	ICAB	
Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1CN(Cc3ccc4c(c3)OCO4)CCN21	49748043	GQJWNAZQILDHOO-IBGZPJMESA-N	449.467	0.597	0	40	ICAB	
COC(CNC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1)CNC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1	543330387	PNOWYDRHMQZPJZ-GJZGRUSLSA-N	438.569	0.528	0	40	ICAB	
COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(N2CCOCC2)cc1	951733	JZCHYBKBNGIEGJ-KRWDZBQOSA-N	426.473	0.925	0	40	ICAB	
O=C(NCCc1ccco1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	9577281	PMJGARHJVZGOTB-KRWDZBQOSA-N	439.465	0.631	0	40	ICAB	
Cc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1	12756581	OEZRMYMMUIYNHB-MRXNPFEDSA-N	436.534	0.179	0	40	ICAB	
CC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)CN[C@H]3CCS(=O)(=O)C3)C2)C1	19019713	XMMPYLMXSGVVPB-GHTZIAJQSA-N	435.546	0.565	0	40	ICAB	
CC(C)(C)NC(=O)CNc1cc(NCC(=O)NC(C)(C)C)nc(CS(C)(=O)=O)n1	89643079	YMUQMJHRZPTNGM-UHFFFAOYSA-N	428.559	0.674	0	40	ICAB	
COc1cc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)ccc1OCCN1CCOCC1	585273549	QOJYBDNRDIRSCX-SFTDATJTSA-N	434.581	0.199	0	40	ICAB	
Cn1cc(S(N)(=O)=O)cc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	9691329	FOQYRSUKHGTSMS-UHFFFAOYSA-N	434.474	0.892	0	40	ICAB	
NC(=O)CCS(=O)(=O)CCN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	13069045	MIMMAAXLGSIBOJ-UHFFFAOYSA-N	443.591	0.162	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(C2CC2)c1=S	35590919	QKDWWFITLRLEOY-ATIFRJIPSA-N	434.518	0.841	0	40	ICAB	
CN1CCN(C(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)CC1	101482327	FECKGFUNQBTNPX-HDICACEKSA-N	436.578	0.662	0	40	ICAB	
O=C1[C@@H]2[C@@H](C(=O)N1CN1CCN(CN3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@H]4C3=O)CC1)[C@H]1C=C[C@H]2C1	102679729	VGDIESMXHMPLAM-IAPTUPAJSA-N	436.512	0.133	0	40	ICAB	
Cn1c(NC[C@@H](O)CO)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C	8667131	OIQZWWVVWDCYLT-SNVBAGLBSA-N	428.276	0.554	0	40	ICAB	
Cn1c(O)c([C@H]2c3c(n(C)c(=O)n(C)c3=O)Oc3ccc4ccccc4c32)c(=O)n(C)c1=O	9359183	SZOWKINBZWXJST-HNNXBMFYSA-N	448.435	0.626	0	40	ICAB	
O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC(=O)[C@@H]1COc2ccccc2O1	12529271	VNPPLLXKIKTKHU-KRWDZBQOSA-N	437.408	0.882	0	40	ICAB	
COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=S)NC4CC4)CN32)cc1	15707747	TYEDFAXAMQPCFR-SCTDSRPQSA-N	445.589	0.659	0	40	ICAB	biogenic,in-vitro
NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1	62022890	MZIQDHZLTHZOLS-MRXNPFEDSA-N	441.517	0.843	0	40	ICAB	
NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	79016669	XNGTVIOREZIKAE-ZHALLVOQSA-N	446.614	0.617	0	40	ICAB	in-vitro
COc1ccc([C@H]2C[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]3CCC[C@H]3O2)cc1O	257252487	JUYYZWLPONSIQJ-VHXUMHEKSA-N	426.462	0.216	0	40	ICAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O	9584937	TUJHUCDEMOSRBK-VBKZILBWSA-N	449.485	0.360	0	40	ICAB	
CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)CC1	11997403	WTISVHAIZXVWJO-UHFFFAOYSA-N	445.519	0.652	0	40	ICAB	
CS(=O)(=O)N1CCc2c(nc([C@@H]3CCCN3C(=O)CSc3ccccn3)[nH]c2=O)C1	19572950	AULOLNIKWXAFGN-HNNXBMFYSA-N	449.558	0.938	0	40	ICAB	
C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1F	23074310	QIUAGJHQLKQARI-NEPJUHHUSA-N	425.438	0.861	0	40	ICAB	
O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(S(=O)(=O)c2cccnc2)CC1	31659489	ZNZKKTMSIDHBIP-UHFFFAOYSA-N	435.506	0.768	0	40	ICAB	
CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)CC1	36370477	DMUWENPFRZTSNT-UHFFFAOYSA-N	440.504	0.465	0	40	ICAB	
COCc1cc(=O)n(CC(=O)NCCc2ccc(OC)c(OC)c2)c(N2CCOCC2)n1	67219762	WUEMVMVVFWWTEB-UHFFFAOYSA-N	446.504	0.602	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	96121349	NYMBRTVZBXRQLK-UHFFFAOYSA-N	447.517	0.595	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)CCC(=O)O)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O	257242828	IEIVBAUDHDTWSJ-SJCJKPOMSA-N	429.857	0.541	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)CC1	409393437	WPAOUOPUJQLBRH-ZDUSSCGKSA-N	429.495	0.671	0	40	ICAB	
CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NC2CCC2)NC(=O)c2ccccc2OCCN(C)C1=O	643559825	CHEFLCKJSIQQBV-PXNSSMCTSA-N	444.532	0.835	0	40	ICAB	
CC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@@](O)(COc2ccccc2)C1	2037946894	RXWOFUVJGJBSEF-HXUWFJFHSA-N	425.551	0.385	0	40	ICAB	
CC[C@@]1(C)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O	9413441	RVGCMKMQOZZGQP-GOSISDBHSA-N	426.470	0.978	0	40	ICAB	
CC(C)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)nn1[C@H]1CCS(=O)(=O)C1	11997139	YVUKMIAAGIDQMU-AWEZNQCLSA-N	440.547	0.944	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1	18118061	YZCUELDUERLRKM-UHFFFAOYSA-N	439.519	0.412	0	40	ICAB	
COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCN(C)CC1)S(C)(=O)=O	22933224	PZJRKIINLUXBAS-UHFFFAOYSA-N	432.974	0.868	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCN(S(=O)(=O)c2c[nH]cn2)CC1	238822105	CWTRCQGLILXPHT-UHFFFAOYSA-N	442.519	0.656	0	40	ICAB	
O=C(N[C@H](CO)c1ccc(Br)cc1)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	678398931	CFNLCIFKSXPGRK-NVXWUHKLSA-N	440.338	0.779	0	40	ICAB	
CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NC(=O)CCC(=O)O)CO[C@H]23)nn1	5412402	MIMKVVUHAANGJV-ZCLUNYJNSA-N	429.477	0.598	0	40	ICAB	biogenic,in-vitro
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O	8735535	HUGVCMVCUWHHFK-KRWDZBQOSA-N	428.898	0.211	0	40	ICAB	
O=C(NCCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1	9600283	ATLIPVISHXCRDR-IBGZPJMESA-N	431.514	0.899	0	40	ICAB	
O=C(NCCc1cccs1)C(=O)NCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	12736232	BSNQGEZMGZSMDK-MRXNPFEDSA-N	449.554	0.743	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCc2ccccc2)cc1	13008372	HFUVMWMOEYDTDV-UHFFFAOYSA-N	433.486	0.825	0	40	ICAB	
Cn1nnc2c(N3CCN(C(=O)c4ccccc4S(=O)(=O)C(F)F)CC3)ncnc21	13532885	ACHYQCLWXFFHCN-UHFFFAOYSA-N	437.432	0.717	0	40	ICAB	
O=C(Cn1cnc2c(cnn2[C@H]2CCS(=O)(=O)C2)c1=O)N1CCCc2ccccc21	16849783	DMFSEMXYGWOKOP-HNNXBMFYSA-N	427.486	0.932	0	40	ICAB	
Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	22739913	RIXANYBXFRXUBY-INIZCTEOSA-N	435.575	0.687	0	40	ICAB	
CC(C)[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)O	32096018	CZOQRVZEXJNJQT-SFHVURJKSA-N	443.497	0.664	0	40	ICAB	
CCN(C(=O)CCCN1C(=O)CCC1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	40114738	FTQMAIVCHOMMHY-UHFFFAOYSA-N	427.461	0.449	0	40	ICAB	
COC(=O)Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56895994	XVNQFEREGUGYMV-UHFFFAOYSA-N	446.895	0.572	0	40	ICAB	
Cc1cc(C)n(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)n2)n1	77197030	NNHWLXKTPMFRDW-UHFFFAOYSA-N	431.474	0.796	0	40	ICAB	
Cc1nc2ccc(C(=O)N3C[C@H](n4cc(C)c(O)nc4=O)[C@@](C)(O)C[C@@H](O)C3)cc2[nH]1	257217103	CXLTVNRLZBANTL-FNXXIHLHSA-N	427.461	0.641	0	40	ICAB	
C[C@H](O)CN1CCN(C(=O)c2cccc(C(=O)N3CCN(C[C@H](C)O)[C@@H](C)C3)c2)C[C@@H]1C	537150827	UVVHIETYSBOHOC-MUGJNUQGSA-N	446.592	0.741	0	40	ICAB	
CC(C)N1CCC(CCNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1	585291085	JYLCLLZQYHYGBE-RTWAWAEBSA-N	425.595	0.883	0	40	ICAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1	643579409	XILYDCOOYCGAFX-PXMRGAAZSA-N	435.477	0.049	0	40	ICAB	
CS(=O)(=O)c1ccc(-n2nnnc2CN2CC[C@](C(N)=O)(c3ccccc3)C2)cc1	1659012361	LIEOLPKTVFSNDU-HXUWFJFHSA-N	426.502	0.695	0	40	ICAB	
Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)C3CCOCC3)C[C@@H]1CO2	1772594483	FCDDMTZYDHINQM-QGZVFWFLSA-N	440.504	0.752	0	40	ICAB	
O=C(NCc1cccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	9489745	DVIXQXKYKFFAIH-MRXNPFEDSA-N	440.428	0.139	0	40	ICAB	
CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1C	13040143	XAIYAKIJIWQNOU-OAHLLOKOSA-N	436.534	0.820	0	40	ICAB	
COC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2)c2ccccc2n1C	18194536	NXVZQNWYZQDTMP-UHFFFAOYSA-N	434.434	0.977	0	40	ICAB	
COc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(N(C)S(C)(=O)=O)cc1OC	22251345	YOOUSAOTHGYHCE-UHFFFAOYSA-N	443.503	0.999	0	40	ICAB	
Cc1nc([C@H]2CCN(C(=O)CN3CCNC(=O)C3)C2)nc2c1CC(=O)N2Cc1ccccc1	257333387	YBILBPFFBXGARX-SFHVURJKSA-N	448.527	0.622	0	40	ICAB	
CCn1c2ccccc2c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc21	3384069	VBPVOVSNMMGBMW-UHFFFAOYSA-N	425.474	0.954	0	40	ICAB	
O=c1n(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)c(=O)n2n1CCC2	12376698	XBMQLDWATVFNQM-UHFFFAOYSA-N	441.513	0.715	0	40	ICAB	
COCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C	27914449	HXRYFFMESMGGPQ-UHFFFAOYSA-N	432.502	0.835	0	40	ICAB	
C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(C(=O)N2CCOCC2)CC1	31281106	ZNQIINXXIRMTGD-AWEZNQCLSA-N	427.498	0.590	0	40	ICAB	
COC[C@H](O)CN(C)CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1	72296495	ZEKGOLHOVDKMLA-OAHLLOKOSA-N	446.470	0.727	0	40	ICAB	
NC(=O)c1ccc(C(=O)NC[C@@H](NC(=O)c2ccc(C(N)=O)nc2)c2ccccc2)cn1	78975789	ZQDVQWPYJJAEIV-GOSISDBHSA-N	432.440	0.576	0	40	ICAB	
CC[C@H]1NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O	78990753	TWQGTEOOJDCKJF-CYBMUJFWSA-N	444.897	0.630	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12	104844366	LTWFCHNUFKBWJB-HXHYMRLSSA-N	448.435	0.606	0	40	ICAB	
Nc1ncnc2c1ncn2[C@@H]1CN(C(=O)CCCNc2ncnc3ccccc23)C[C@H]1O	257328314	XFCNHHJQMZGWIU-HZPDHXFCSA-N	433.476	0.988	0	40	ICAB	
Cc1ccnc(C2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)n1	585290595	DCHHWRBRRFKCSQ-CTNGQTDRSA-N	432.546	0.761	0	40	ICAB	
Cc1nc(S(=O)(=O)N2CCN(C(=O)NCc3csc(N(C)C)n3)CC2)cn1C	675823426	SVDICQZIRFGXHL-UHFFFAOYSA-N	427.556	0.467	0	40	ICAB	
Cn1nc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c2c1CCC2	2037977815	LNGJMJDBOKWDJV-KJWYOANISA-N	445.476	0.061	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1	2554914	LFEUICHQZGNOHD-GSNCRSPSSA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
NC(=O)C1CCN(C(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1	2688644	OKPPSFQMESPBEM-CVEARBPZSA-N	436.559	0.633	0	40	ICAB	
CCN(CC(=O)Nc1ccccc1N1CCOCC1)CC(=O)N[C@H]1CCS(=O)(=O)C1	9492141	ICFWNWXHKSIJRK-INIZCTEOSA-N	438.550	0.087	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3ccc(C(F)(F)F)n3)[C@H]2SC1	13847967	WOYJRZLLONOBTG-SMDDNHRTSA-N	448.379	0.204	0	40	ICAB	
Cn1cc2c(n1)[C@H](C(=O)NCCc1ccc(F)cc1)CN(C(=O)CN1CCCC1=O)C2	19701244	PXTVHSLFWYDOHJ-GOSISDBHSA-N	427.480	0.966	0	40	ICAB	
COCCNC(=O)c1sc2ncccc2c1[C@@H]1CN(C(=O)CN2CCOCC2)CCO1	19702934	KKKHQZFYNUDPIK-INIZCTEOSA-N	448.545	0.905	0	40	ICAB	
CNc1nc(C2CCN(CCC(=O)N3CCOCC3)CC2)nc2c1CCN(C(C)=O)C2	19710955	VIWUICZZFCNNBM-UHFFFAOYSA-N	430.553	0.851	0	40	ICAB	
CCCNC(=O)CN1CCN(C(=O)NCc2ccc(S(=O)(=O)N(C)C)s2)CC1	38663685	TVDIDGBBIBXNPA-UHFFFAOYSA-N	431.584	0.352	0	40	ICAB	
C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)C(N)=O	57838291	CBKZBHQKKLAEGU-AWEZNQCLSA-N	434.493	0.940	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](O)O[C@](Br)(CO)[C@](O)(Cl)[C@@]1(O)n1ccc2ccccc21	64219733	FKFPYCRMFUHFET-OXGONZEZSA-N	449.685	0.151	0	40	ICAB	
COC(=O)C[C@@H]1CSCCN1CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC	78969503	OOBVJVUFBFGFIM-CYBMUJFWSA-N	445.563	0.865	0	40	ICAB	
CN(C)C(=O)[C@@]12CCC3(CCN(S(=O)(=O)C4CC4)CC3)[C@@H]1CN(S(C)(=O)=O)C2	96262390	LBSQGDFFWGOIGD-MAUKXSAKSA-N	433.596	0.321	0	40	ICAB	
CN1CCN(C[C@]2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1	257339906	ZDQKCIJOUMSIBO-HSZRJFAPSA-N	432.565	0.108	0	40	ICAB	
CCc1cc(C(=O)Cc2cscn2)c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	8740037	NKDZRMPVDGWIBT-UJWQCDCRSA-N	425.459	0.015	0	40	ICAB	biogenic
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C)c(Cl)c3C)[C@H]2SC1	9431462	BLUNHGIMHXEKIP-XJKSGUPXSA-N	442.881	0.455	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)c1	9519519	DAIBRXWCIPEJBK-LJQANCHMSA-N	446.529	0.868	0	40	ICAB	
O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(c2ncccn2)CC1	12685998	AGLIERAWXMOXNA-UHFFFAOYSA-N	440.529	0.986	0	40	ICAB	
CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1	13010594	GDOOABQBCNQJLW-LJQANCHMSA-N	430.530	0.840	0	40	ICAB	
COc1cc(C(=O)O[C@@H]2C[C@@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc(OC)c1OC	15021989	DPULHNLEGSNNNS-WQVCFCJDSA-N	436.417	0.376	0	40	ICAB	
COC(=O)CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	32971837	AXGUCFXYJJTDKZ-UHFFFAOYSA-N	439.534	0.991	0	40	ICAB	
Cc1nc2ccccc2nc1SC(C(=O)N1CCN(C)CC1)C(=O)N1CCN(C)CC1	33362659	XALZLMGADYRQQK-UHFFFAOYSA-N	442.589	0.947	0	40	ICAB	
CC(C)CN(C(=O)COc1coc(CN2CCOCC2)cc1=O)[C@@H]1CCS(=O)(=O)C1	72401833	XDGDHEDFGWLHIY-MRXNPFEDSA-N	442.534	0.523	0	40	ICAB	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)cc1	100172043	FXCFMWKATNVYPA-WSOZGMELSA-N	429.381	0.739	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c[nH]cn3)CC2)c(C)c1	238921355	TYEYKPRGMGKLRA-UHFFFAOYSA-N	441.535	0.762	0	40	ICAB	
O=C(COc1ccc(CNC[C@@]2(O)CCCN(c3ncccn3)C2)cc1)N1CCOCC1	257203180	AOYRFZCHOBVFSK-QHCPKHFHSA-N	441.532	0.835	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]12	504314279	DYYMBFGBSZKVJN-ZLWLXJDCSA-N	432.480	0.915	0	40	ICAB	biogenic
O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NC1CC1	3247927	SDRANBVKDQHYNJ-UHFFFAOYSA-N	447.307	0.905	0	40	ICAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)C4CC4)CC3)c2)CC1	8853290	YYDXRTKIRLGMIL-UHFFFAOYSA-N	448.545	0.234	0	40	ICAB	
CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4cccc(F)c4)CN32)CC1	15708585	ACYDNCPAVPSFNK-OTWHNJEPSA-N	431.512	0.051	0	40	ICAB	biogenic,in-vitro
CCc1nn2c(=O)cc(COC(=O)[C@@H](C)NC3=NS(=O)(=O)c4ccccc43)nc2s1	32776087	LYHPKHCAQXFOKP-SNVBAGLBSA-N	447.498	0.884	0	40	ICAB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)nc2c1	95950789	GJFBPKRUIHLNGM-BETUJISGSA-N	427.413	0.928	0	40	ICAB	
CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)N1[C@H]3C(=O)N(C)C(=O)[C@@H]3[C@H](c3ccccc3)N21	100880352	HXVRQUWNLUVFFZ-JWLCQNFESA-N	430.464	0.982	0	40	ICAB	
Nc1nc(N)c2c(n1)O[C@]1(CCCN(C(=O)CCCNC(=O)c3cncc(O)c3)CC1)C2	257227396	FPBYYKZHMPQYDT-NRFANRHFSA-N	441.492	0.638	0	40	ICAB	
O=C1N[C@H]2OCCC[C@H]2[C@H](C2CCN(C(=O)CCNC(=O)c3cncc(O)c3)CC2)N1	257292325	QKZFKCOUCLGOIO-QRFRQXIXSA-N	431.493	0.580	0	40	ICAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)CN2C(=O)NC(C)(C)C2=O)c(=O)n(-c2ccccc2)n1C	2618943	LFNWRRWKLLOOQU-CYBMUJFWSA-N	443.460	0.685	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(F)cc2)cc1	12080768	ZLLSFVSEBQLMOY-GOSISDBHSA-N	435.477	0.914	0	40	ICAB	
COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)cc1	13371730	XLDPBLCZZOVMIR-IRXDYDNUSA-N	431.532	0.473	0	40	ICAB	
CC(C)N1CCc2nc3cc(C(=O)N(C)[C@H]4CCS(=O)(=O)C4)ccc3c(=O)n2CC1	19448589	MDJDWCXCBVOTIN-INIZCTEOSA-N	432.546	0.922	0	40	ICAB	
COc1cccc([C@H](CNC(=O)C2CCN(S(C)(=O)=O)CC2)N2CCOCC2)c1	44225449	MLDNLHZQWDRKCN-IBGZPJMESA-N	425.551	0.856	0	40	ICAB	
COc1nn(C)cc1C(=O)N1CCN(c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)CC1	56907996	SECCKNCLORUPHV-OAHLLOKOSA-N	436.538	0.564	0	40	ICAB	
Cc1ccc(=O)n(CC(=O)N2CCN(C)[C@@H](C(=O)Nc3cccc(N4CCCC4)c3)C2)n1	2037569094	NRWMVFTTXOSPDS-HXUWFJFHSA-N	438.532	0.933	0	40	ICAB	
Cc1ccc(OC[C@H](O)Cn2c(NCCC(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1	9291257	CMLQLCPZOLIUOW-CYBMUJFWSA-N	431.449	0.069	0	40	ICAB	
O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCc2ccccc2C1)c1ccc(F)cc1	20465228	WAXOQDXBHVNOMP-IVAOSVALSA-N	436.505	0.652	0	40	ICAB	biogenic,in-vitro
COCCN1C(=O)C(=O)N(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)C1=O	22915122	OSTJTVOYLCSBBV-UHFFFAOYSA-N	437.884	0.291	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2nc(-c3ccccc3)n(C)c2=O)cc1	36708556	WJLUGWFZBZGPQM-UHFFFAOYSA-N	429.502	0.929	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[C@@H](N2C(=O)CSC2=O)C1	238818886	CDHXABPOIBUBKZ-CQSZACIVSA-N	439.515	0.617	0	40	ICAB	
CCOc1cc(C(=S)NCCN2CCOCC2)ccc1OCC(=O)N1CCOCC1	408571676	CIAYIVJIGLLUHM-UHFFFAOYSA-N	437.562	0.920	0	40	ICAB	
CCn1cc(C(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)cn1	643585304	XMQLAJIVCKJROJ-UFYCRDLUSA-N	440.541	0.131	0	40	ICAB	
Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)n1	915360	FGHHFUTXBBAXRZ-MRXNPFEDSA-N	438.488	0.985	0	40	ICAB	
O=C(NCc1ccccn1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	9489762	WCAZHTUQPUXYMR-INIZCTEOSA-N	438.893	0.515	0	40	ICAB	
Cn1nnnc1SCc1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1	13611325	RMYCQMAWQMXTQL-UHFFFAOYSA-N	442.505	0.637	0	40	ICAB	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	14190151	MAJRTNSMHFYEFK-SNVBAGLBSA-N	436.519	0.693	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)Cc2ccc3c(c2)OCCO3)c(=O)[nH]c1=O	14624336	ORYWLMUBILGXLT-UHFFFAOYSA-N	432.477	0.912	0	40	ICAB	
COc1cc2ncn(CC(=O)N[C@H](C(=O)N3CCOCC3)C(C)C)c(=O)c2cc1OC	20744327	ZCPGDWJWFSNVGF-IBGZPJMESA-N	432.477	0.413	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1C(N)=O	22023649	LNOWLUSXRBSNGF-UHFFFAOYSA-N	440.522	0.888	0	40	ICAB	
COC(=O)CN1CC2(CCN(C(=O)c3cc[nH]n3)CC2)COc2ccccc2S1(=O)=O	96145234	ORXGQLDAXOCHOR-UHFFFAOYSA-N	448.501	0.888	0	40	ICAB	
Cn1c(=O)oc2ccc(S(=O)(=O)N3CC(n4cc(CN5CCCC5=O)nn4)C3)cc21	225633796	ONHSKTRNRPARPH-UHFFFAOYSA-N	432.462	0.091	0	40	ICAB	
CCOC(=O)[C@H](Cc1ccc(O)c(N(CCO)CCO)c1)N1C(=O)c2ccccc2C1=O	8627473	WXAYXLHKGTZWPF-IBGZPJMESA-N	442.468	0.954	0	40	ICAB	
COc1ccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1OC	12164897	LNNMDXKGZAQIGF-UHFFFAOYSA-N	449.533	0.766	0	40	ICAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)cc1	19357180	MADVLEWHXVQKLT-AWEZNQCLSA-N	442.515	0.931	0	40	ICAB	
C[C@@H](NC(=O)[C@@H](C)Oc1cccc(F)c1)C(=O)N1CCC[C@H](C(=O)CS(C)(=O)=O)C1	57775013	WKVWILKZQJXTNI-KFWWJZLASA-N	442.509	0.950	0	40	ICAB	
CSCC[C@H](NC(N)=O)C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1	95348836	IVSOMVRTEUSVOL-LSDHHAIUSA-N	427.958	0.801	0	40	ICAB	
CCn1c(=O)c2ccccc2n2c(CN3CCC(O)(CN4CCOCC4)CC3)nnc12	95459755	DLXFUGGKAFUTBO-UHFFFAOYSA-N	426.521	0.723	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2sc(NS(C)(=O)=O)nc2C)cc1	225875934	ZCXNIPDYKCAZET-UHFFFAOYSA-N	432.549	0.840	0	40	ICAB	
C[C@@H](O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1	829835	GEKJYMLRSYBGGN-PWSUYJOCSA-N	440.909	0.990	0	40	ICAB	
C[C@H](C(=O)N1CCC(C(N)=O)CC1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2	12086049	JUEKTUNSHZKFFW-PEBXRYMYSA-N	427.505	0.663	0	40	ICAB	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)NCc1ccc2c(c1)OCO2	14169155	YPPBHABXDMSQPL-CYBMUJFWSA-N	438.531	0.930	0	40	ICAB	
COCCn1cc(C(=O)NCCN2CCOCC2)c2nn(-c3ccccc3)c(=O)c-2c1	22714596	QUKZLOICLMNUBV-UHFFFAOYSA-N	425.489	0.847	0	40	ICAB	
CC(=O)N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1	23503110	KVAZYNSZIICYAX-JTQLQIEISA-N	444.897	0.028	0	40	ICAB	
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1ccccc1S(C)(=O)=O	32906730	ZQDLIGZESAPZDS-NSHDSACASA-N	430.529	0.877	0	40	ICAB	
CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)nc(I)nc43)[C@@H]2O1	34426259	KNWSBURSUIDKHK-IOSLPCCCSA-N	433.206	0.423	0	40	ICAB	in-vitro
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(CC(N)=O)c2ccccc21	95472258	KXUBZLUCWXEQHS-NRFANRHFSA-N	443.427	0.957	0	40	ICAB	
O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)N[C@@H]1CCS(=O)(=O)C1	3531395	VXEJSIJFKFSDEH-XMSQKQJNSA-N	441.509	0.980	0	40	ICAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)NC(=O)N[C@H]1CCS(=O)(=O)C1	9222850	YCVMNEAYTHBREP-JTQLQIEISA-N	440.459	0.570	0	40	ICAB	
COCCN(C(=O)CSc1ncccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	10861150	QLLFYIZSDAWRGY-UHFFFAOYSA-N	442.501	0.729	0	40	ICAB	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H]3C=CS(=O)(=O)C3)cc1O2	13683665	DBWJADCFQVIDMG-OAHLLOKOSA-N	448.497	0.839	0	40	ICAB	
Cc1ccc2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	15969441	YBZPMIUHTQSGDD-QLBZUPSYSA-N	432.480	0.834	0	40	ICAB	biogenic
CNS(=O)(=O)Cc1ccccc1CNC(=O)NCc1cccnc1N1CCOCC1	26386397	UHGVKALRYGFHPE-UHFFFAOYSA-N	433.534	0.967	0	40	ICAB	
C[C@H]1CN(c2ccccc2NC(=O)N2CCN(CCS(N)(=O)=O)CC2)C[C@H](C)O1	78975281	CWLNMQUJEXRRPR-HOTGVXAUSA-N	425.555	0.738	0	40	ICAB	
Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1	79482879	FBQGEAAVZBOBMX-KRWDZBQOSA-N	438.594	0.382	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1	223059183	WXNOSWRLLMHMDO-UHFFFAOYSA-N	431.580	0.984	0	40	ICAB	
CS(=O)(=O)N1CCc2nc3n(c(=O)c2C1)CC1(CCN(Cc2nccs2)CC1)C3	306134404	NMGPYRYDKIGLAL-UHFFFAOYSA-N	435.575	0.856	0	40	ICAB	
COCCn1nc(C(=O)NC[C@@H](c2ccc(OC)c(OC)c2)N2CCOCC2)ccc1=O	22703114	SSEZHMBVRJOJQO-SFHVURJKSA-N	446.504	0.710	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)CC1	2732223	AYJQXCALMKXMTA-HNNXBMFYSA-N	427.527	0.430	0	40	ICAB	
C[C@@H]1CCC[C@H](NC(=O)NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)[C@@H]1C	9032814	GNAGUJGRUYGLCD-IOASZLSFSA-N	430.461	0.884	0	40	ICAB	
CCOc1ccnc2c1c(=O)n(CC(=O)NCCc1ccc(OC)c(OC)c1)c(=O)n2C	9571906	BNSFVQIVOSAOQT-UHFFFAOYSA-N	442.472	0.870	0	40	ICAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)N2CCCCCC2)CC1	11002402	NKZAHTPWRQPFSM-UHFFFAOYSA-N	433.534	0.731	0	40	ICAB	
NC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	12583652	CSCXHIZLSPVVSL-UHFFFAOYSA-N	425.488	0.607	0	40	ICAB	
CC(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12802402	QLPKUCODOIJCAH-QWHCGFSZSA-N	427.479	0.102	0	40	ICAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3ncnc4c3cnn4C)CC1)C2=O	14731134	URPBWOXHZTXIQG-SZNDQCEHSA-N	440.508	0.513	0	40	ICAB	
CN(CCO)C(=O)c1sc2ncccc2c1[C@@H]1CN(C(=O)CN2CCOCC2)CCO1	19702938	HUSXETGXJNULTL-INIZCTEOSA-N	448.545	0.593	0	40	ICAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCO)C(=S)NCCCN1CCOCC1)OCO3	19940459	UVMVACUXWMPICK-UHFFFAOYSA-N	448.545	0.648	0	40	ICAB	
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccccc2)n(CC(C)C)c1=S	32594301	LLLAKLIVOZEXOH-VYIWNADRSA-N	436.534	0.853	0	40	ICAB	biogenic
O=C(Cn1c(=O)ncc2c1cnn2[C@@H]1CCS(=O)(=O)C1)N1CCCc2ccccc21	32642432	QZXPJGJYOJPVDY-OAHLLOKOSA-N	427.486	0.932	0	40	ICAB	
COC(=O)c1cn(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nn1	32815024	YQWSWSSKHXVLIY-UHFFFAOYSA-N	449.411	0.927	0	40	ICAB	
C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2	36719357	VHRLMUFENZAASD-WIEQDCTASA-N	448.545	0.585	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N3CCOCC3)CC2)o1	40154141	GDYVHCVJSRBZLT-AWEZNQCLSA-N	429.495	0.010	0	40	ICAB	
C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NCc1ccc(S(N)(=O)=O)cc1	61721492	BWAAGFGXSHFCLA-INIZCTEOSA-N	445.545	0.871	0	40	ICAB	
Cc1ccccc1OC[C@@H](O)Cn1c(SCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C	170624396	JWKSDYPOIQUZQP-LBPRGKRZSA-N	434.474	0.359	0	40	ICAB	
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1	585286503	ZEDBUHSDBOPQOS-FAKFISEUSA-N	439.516	0.688	0	40	ICAB	
Cn1cccc1C(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)CC(C)(C)C)CN3C(=O)[C@H]21	3839287	WMUPTQNBEWFDQB-KMCQBPLKSA-N	429.521	0.260	0	40	ICAB	biogenic,in-vitro
C[C@]1(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CCS(=O)(=O)C1	9389557	WXSIOHGPXNCEIA-FQEVSTJZSA-N	437.518	0.759	0	40	ICAB	
CN(CC(=O)N1CCOCC1)C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O	9579732	FUDYDJUUDJHCPB-NRFANRHFSA-N	428.445	0.517	0	40	ICAB	
CC(=O)c1cc2c(cc1NC(=O)CCCn1cnc3c1c(=O)n(C)c(=O)n3C)OCO2	9712374	FKBHIPMYGWHLHZ-UHFFFAOYSA-N	427.417	0.784	0	40	ICAB	
CC(=O)Oc1cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc(OC(C)=O)c1OC(C)=O	11996566	STTLWLKUYOSPII-CQSZACIVSA-N	427.431	0.722	0	40	ICAB	
COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1	12603528	NCXSCKJCINBOKL-IZZBFERCSA-N	432.448	0.760	0	40	ICAB	biogenic,in-vitro
Cc1noc(C)c1C(=O)OCC(=O)N1CCN(C(=O)COC(=O)c2c(C)noc2C)CC1	12640277	OKJJDGMNOPUQPG-UHFFFAOYSA-N	448.432	0.581	0	40	ICAB	
C[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)C[C@@H](C)O1	20235330	SSOMQUBUEDPIBI-HUUCEWRRSA-N	425.489	0.926	0	40	ICAB	
CC(=O)Nc1cccc(NC(=O)Cn2cnc3c(cnn3[C@@H]3CCS(=O)(=O)C3)c2=O)c1	23136486	NTFHHKFOXHLHCB-OAHLLOKOSA-N	444.473	0.550	0	40	ICAB	
Nc1nnc(SCC(=O)NCCCCNC(=O)CSc2nnc(N)s2)s1	8826763	OCRAIVJPUJHCEH-UHFFFAOYSA-N	434.598	0.451	0	40	ICAB	
NC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1	9485317	RWGGXGMEADRJJD-ZDUSSCGKSA-N	437.547	0.816	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2C(=O)c2ccc(OC)cc2)cc1	9600545	ZWZZOZCWLDKIOG-IBGZPJMESA-N	427.457	0.935	0	40	ICAB	
CCN(C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1)[C@@H]1CCS(=O)(=O)C1	9634338	YRXCPJKYOHDQGP-MRXNPFEDSA-N	440.518	0.582	0	40	ICAB	
Cc1nc(C2CCN(C(=O)C[C@@H]3C(=O)NCCN3C)CC2)nc(N2CCOCC2)c1C	12142982	FNHJROCCIIMBRB-GOSISDBHSA-N	430.553	0.456	0	40	ICAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	13012486	UTKBMCIAPXVRIH-GOSISDBHSA-N	445.497	0.321	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCN3C(=O)Cc3ccccc3)[nH]c2=O)C1	19583821	ATJUQEDBEZZCNP-GOSISDBHSA-N	445.545	0.841	0	40	ICAB	
O=C(/C=C/c1ccccc1)Nc1ccc(-n2nnn(CC(=O)N3CCOCC3)c2=O)cc1	77100253	ZPUSAKDVFFEYOS-IZZDOVSWSA-N	434.456	0.940	0	40	ICAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	95351763	GTOMYFZNHUVMFD-JCGIZDLHSA-N	447.513	0.986	0	40	ICAB	
Cc1ccc(NS(=O)(=O)N2C[C@@H](C)OC[C@H]2C)cc1S(=O)(=O)N1CCOCC1	107355120	NCFUAJKBTIUZNP-HUUCEWRRSA-N	433.552	0.782	0	40	ICAB	
C#CCO[C@@H]1CCN(C(=O)c2cccn2C)[C@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)C1	3839750	LOSKWCJGMOVWPR-SBHAEUEKSA-N	436.512	0.861	0	40	ICAB	biogenic,in-vitro
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)cc1	4349806	MGJLSBDCWOSMHL-MSEOUXRUSA-N	430.409	0.647	0	40	ICAB	
O=C(O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21	9058576	VKGIMYBBMBJSKP-HOTGVXAUSA-N	426.429	0.977	0	40	ICAB	biogenic
CC(C)C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C(=O)NC(N)=O)C(C)C	10850015	LTYRDGSIZHFWGT-HIFRSBDPSA-N	438.506	0.903	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1-n1cnnn1	14168196	PFBIELNKQUTFJP-UHFFFAOYSA-N	444.473	0.944	0	40	ICAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C)CC1	19973377	SHEVWZCGMLXBNR-GOSISDBHSA-N	427.465	0.227	0	40	ICAB	
CN(CC(=O)N1CC[C@@](C)(O)[C@H](n2cnc3c(N)ncnc32)C1)Cc1nc2ccccc2[nH]1	257254838	KEWYKZXLAAYUFD-OPAMFIHVSA-N	449.519	0.941	0	40	ICAB	
COc1ccc(NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)cc1	6073881	JOJWJTQLNWZNRE-OTWHNJEPSA-N	439.417	0.992	0	40	ICAB	
CN(CC(=O)N1CCOCC1)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O	8746237	AUTOPGHSZYTCJD-QHCPKHFHSA-N	438.484	0.924	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	12322590	OAZXWUCGGOCRNH-INIZCTEOSA-N	443.547	0.349	0	40	ICAB	
CCN1C(=O)NC2(CCN(S(=O)(=O)c3ccc(OC)c(OC)c3OC)CC2)C1=O	17288357	ROTHJXATWJCOOG-UHFFFAOYSA-N	427.479	0.807	0	40	ICAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(N)=O)C2=O)o1	35105369	AFIRNFUKGLXGSQ-GHXNOFRVSA-N	444.356	0.931	0	40	ICAB	
Cc1nc(CNC(=O)[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NCc2noc(C)n2)no1	95993022	KZUSYXAUZRNMKT-STQMWFEESA-N	449.468	0.485	0	40	ICAB	
CNC(=O)CN1Cc2c(C(=O)N3CCC[C@@H](C)C3)ncn2-c2ccccc2S1(=O)=O	96147493	PGBLFVMJFMCPCD-CQSZACIVSA-N	431.518	0.995	0	40	ICAB	
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	102856008	AKGKVHNQYDQQTE-CAFOKOFXSA-N	449.305	0.843	0	40	ICAB	
CN1CCN(c2ncccn2)C[C@H]1c1nnc2ccc(C(=O)NCCN3CCCC3)cn12	306136103	PJEUHSVIWYRVAG-SFHVURJKSA-N	435.536	0.838	0	40	ICAB	
Cc1nnc2c(N3CCC(NS(=O)(=O)c4ccc5oc(=O)n(C)c5c4)CC3)nccn12	575617249	NBLHXAYLTCDLAP-UHFFFAOYSA-N	443.489	0.825	0	40	ICAB	
O=C(NC[C@]1(O)CN(Cc2cccc(CN3CCOCC3)c2)C[C@H]1O)c1ccccn1	585270741	ATTJRVISFWNJMS-GGAORHGYSA-N	426.517	0.251	0	40	ICAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCCOC	5692105	JCMGENMDMDWCEX-UHFFFAOYSA-N	428.555	0.728	0	40	ICAB	
CN(C(=O)c1ccccc1S(C)(=O)=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9245334	NOYOCWPDNCMFJZ-UHFFFAOYSA-N	428.470	0.847	0	40	ICAB	
CCOC(=O)[C@@H]1CS[C@@H](CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)N1	9939477	UZBDCMLYPAEBKD-KBPBESRZSA-N	438.458	0.752	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	15956704	DYYMBFGBSZKVJN-GHCZAOPSSA-N	432.480	0.915	0	40	ICAB	biogenic
CCN1C(=O)[C@@H]2[C@H](N=C1N1CCN(CC(=O)Nc3ccc(F)cc3)CC1)C(C)=NN2C	82086848	AVMRHSGXGOZUMS-MOPGFXCFSA-N	429.500	0.658	0	40	ICAB	
CN(C)CCn1ccc(NC(=O)C(=O)Nc2ccnn2Cc2cnn(-c3ccccc3)c2)n1	550800812	UAKTVMOAPCSJBM-UHFFFAOYSA-N	447.503	1.452	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCC2(O)C3CC4CC(C3)CC2C4)C1	585291806	SVGRRXJRDNGGNI-WHWQQJPXSA-N	436.574	0.560	0	40	ICAB	
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)c1ccc2c(c1)CCC(=O)N2	12889157	XCSWTVOKUFDHCT-UHFFFAOYSA-N	429.454	0.965	0	40	ICAB	
CO[C@@H]1CCC[C@@H](C(=O)N2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(S(C)(=O)=O)C4)C2)C1	19592587	YWOUYBQOAQUILQ-RBSFLKMASA-N	438.550	0.609	0	40	ICAB	
NS(=O)(=O)c1ccc(S(=O)(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1	21699080	NXSKYNXZGGIQNH-OAHLLOKOSA-N	431.561	0.747	0	40	ICAB	
COc1ccc2c(c1)O[C@]1(CCC(=O)N([C@H](C)C(=O)N3CCN(C)CC3)CC1)NC2=O	72327482	LLHWLFPKMAYIFE-QRQCRPRQSA-N	430.505	0.689	0	40	ICAB	
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@@H](O)[C@H](O)[C@H]1O	584567078	CIAXXTSXVCLEJK-GGYWUJLRSA-N	448.380	0.489	0	40	ICAB	
COC(=O)[C@H]1CCCN(CC(=O)NCc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2)C1=O	1126046522	AXLRPFPGGIPPJH-MOPGFXCFSA-N	444.532	0.412	0	40	ICAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCc1ccco1	8830378	YIKOCEMBWOLHNB-QGZVFWFLSA-N	439.465	0.897	0	40	ICAB	
CC[C@H](C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	13575857	AKGKVHNQYDQQTE-AJULVRJYSA-N	449.305	0.843	0	40	ICAB	
CCS(=O)(=O)N1CCC(C(=O)N2CCC[C@@H](c3nc(COC)cc(=O)[nH]3)C2)CC1	19520270	IAFBBUSWROIDCV-OAHLLOKOSA-N	426.539	0.684	0	40	ICAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)NC(=O)c1cccn1C)C2=O	22208629	CWTABPPQZYEJEX-ZSEKCTLFSA-N	432.477	0.962	0	40	ICAB	
C[C@]1(NC(=O)c2ccc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1	22553944	CKZYGBSIMIBEFF-HDICACEKSA-N	428.532	0.301	0	40	ICAB	
Cn1c(O)nc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1=O	1184681804	ULCYYNLXBFOUCP-UHFFFAOYSA-N	435.325	0.821	0	40	ICAB	
Cn1cnc(C(=O)N2CCC3(CC=CC[C@H]4COCC[C@H]4NC(=O)CNC3=O)CC2)c1	1615525889	FGYMAIDODASIIG-DLBZAZTESA-N	429.521	0.630	0	40	ICAB	
Cc1nc(CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)cc(C2CCNCC2)n1	2037879567	DTPYDNCJRIWSCT-OALUTQOASA-N	449.552	0.277	0	40	ICAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1c[nH]c2ccc(Br)c(Cl)c12	1319767	SUWPNTKTZYIFQT-URXAQBOPSA-N	449.685	0.906	0	40	ICAB	
CC(=O)N[C@H](CC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)c1ccccc1	9384520	QDHUHZOTQWYEFI-MRXNPFEDSA-N	444.488	0.779	0	40	ICAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCc1ccccc1	12137483	OSRDXYOWMAXUDR-HNNXBMFYSA-N	435.502	0.317	0	40	ICAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)[C@@H]1CCCO1	12905443	LSSRDGHHWNKKPS-HNNXBMFYSA-N	445.925	0.937	0	40	ICAB	
Cn1nc(SCC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)c(=O)n(C)c1=O	24834577	IEOSQHXVHHNKDQ-UHFFFAOYSA-N	445.482	0.537	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2ccc(Br)cc2)n(C)c1=O	28280237	IXUJHJBVWRLGMR-UHFFFAOYSA-N	435.234	0.622	0	40	ICAB	
O=C(Cn1c(=O)ncc2c1cnn2[C@H]1CCS(=O)(=O)C1)N1CCCc2ccccc21	32642435	QZXPJGJYOJPVDY-HNNXBMFYSA-N	427.486	0.932	0	40	ICAB	
CC[C@@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)n(C)c(=O)n1C	32865211	JUZKYTVWCYBSHC-SJKOYZFVSA-N	448.501	0.281	0	40	ICAB	
COC(=O)CC(=O)[C@@H](C(=O)OC)[C@H](c1cccs1)[C@H](C(=O)CC(=O)OC)C(=O)OC	245227942	ZKRWAWLJUAZOGD-FVQHAEBGSA-N	442.442	0.675	0	40	ICAB	
COc1ccc(S(=O)(=O)N(CCN(C)C)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575425394	DQZGBGBEQGNACB-AWEZNQCLSA-N	433.552	0.393	0	40	ICAB	
COc1ccc(CN2[C@@H]3CN(C(=O)N4CCOCC4)C[C@@H]3OCCS2(=O)=O)cc1	1534639838	KBQJHGIIQCYDOK-MSOLQXFVSA-N	425.507	0.362	0	40	ICAB	
O=P(O[C@H]1C=CS(=O)(=O)C1)(O[C@@H]1C=CS(=O)(=O)C1)O[C@@H]1C=CS(=O)(=O)C1	6073491	IAPRBLXVEQAOGK-UTUOFQBUSA-N	446.417	0.076	0	40	ICAB	
CN(CCO)C(=O)c1cc([C@@H]2CN(C(=O)CN3CCOCC3)CCO2)nc2ccccc12	19759460	MMBHGCFEMJMILO-NRFANRHFSA-N	442.516	0.531	0	40	ICAB	
Cn1c(=O)c2c(nc(NN[C@@H](O)/C=C/C(=O)O)n2C/C=C/c2ccccc2)n(C)c1=O	57932275	QFQUUFYBJUFROR-MIKIOVNXSA-N	426.433	0.023	0	40	ICAB	
CO[C@@H]1CCC[C@@H](C(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(S(C)(=O)=O)C4)C2)C1	72399129	YWOUYBQOAQUILQ-QLFBSQMISA-N	438.550	0.609	0	40	ICAB	
COCCN1C(=O)[C@H]2CN(S(=O)(=O)c3cccc(F)c3)CCN2C12CCOCC2	1772595535	DJEJPVMDFKXCJG-QGZVFWFLSA-N	427.498	0.496	0	40	ICAB	
Cc1ccc(N2CCn3c2nn(CC(=O)NCc2ccc4c(c2)OCO4)c(=O)c3=O)cc1	8849738	ABJINELBUCEXQO-UHFFFAOYSA-N	435.440	0.910	0	40	ICAB	
CCOC(=O)C1=c2s/c(=C/c3ccco3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccco1	8893425	XSTOEXWWXLJYTB-UELRPHRMSA-N	442.449	0.736	0	40	ICAB	
NC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1	9485320	RWGGXGMEADRJJD-CYBMUJFWSA-N	437.547	0.816	0	40	ICAB	
CC(C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9691916	ITXAXDUDCRZPGB-UHFFFAOYSA-N	426.491	0.926	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2=NNC(=O)CC2)c1	9729115	RPYAVQOXTAPDRY-UHFFFAOYSA-N	437.522	0.758	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC(F)F)cc3)CC2)cc1C(N)=O	12761707	JPGNSWSGENLSFH-UHFFFAOYSA-N	442.444	0.872	0	40	ICAB	
COCCN(C(=O)COC(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12849511	PZMNEBDTCRIQAA-UHFFFAOYSA-N	442.428	0.597	0	40	ICAB	
Cn1c(=O)n(CCN2CCOCC2)c(=O)c2c1nc1n2CCCN1CCc1ccccc1	20478678	PAAROIRGWVMLNV-UHFFFAOYSA-N	438.532	0.682	0	40	ICAB	
CCCn1c(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC)nc2c1c(=O)[nH]c(=O)n2C	8666817	KEUMECBNEMBKBM-UHFFFAOYSA-N	446.493	0.131	0	40	ICAB	
CCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	9577124	XFEOOOHAMYYVMK-KRWDZBQOSA-N	443.522	0.473	0	40	ICAB	
CCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NC2CCN(c4nc(C)c(C)c(=O)[nH]4)CC2)[C@@H]3C1=O	19527022	GFNSCLYFTCNYQQ-PEOGOYOCSA-N	427.505	0.274	0	40	ICAB	
COc1cc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc(OC)c1OC	28310090	ZYCNIZFBRGWRAU-LBPRGKRZSA-N	425.463	0.816	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c12	34933706	MYXNWGACZJSMBT-DEMXLEKDSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
CCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@@]4(CN(Cc5ccncc5)C(=O)[C@H]24)O3)CC1	101442885	KSBITQWQWJKHLN-MSQSPTIYSA-N	426.473	0.664	0	40	ICAB	
C[C@H](C(=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1)n1nc(-c2ccco2)ccc1=O	575610671	MPVWNUCNCMQCLX-OAHLLOKOSA-N	447.459	0.784	0	40	ICAB	
O=C(NCc1ccc(F)cc1)c1nnc2n1CCN1CCN(C(=O)C3CC(O)C3)C[C@@H]21	585109881	FJSZPDLVEOAWMU-PREGVCBESA-N	428.468	0.317	0	40	ICAB	
CC(C)NC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1	9518656	PJLNCFANXWVFQT-UHFFFAOYSA-N	441.535	0.867	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCOC(=O)c2nccn3c(Br)cnc23)n(C)c1=O	95455637	PWNKSOAPLHHORU-UHFFFAOYSA-N	448.237	0.096	0	40	ICAB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1C(=O)[C@@H](O)C(C(N)=O)=C(O)[C@@H]1N(C)C	226821342	PZZZVCOCFNAQSB-KMTJZVEASA-N	442.424	0.558	0	40	ICAB	
Nc1nc(N)c2ncn([C@@H]3CCC[C@@H](NC(=O)c4ccc(OCC(=O)O)cc4)[C@H]3O)c2n1	257286673	PMMQPCQQKMGOAM-XJKCOSOUSA-N	441.448	0.339	0	40	ICAB	
O=C(N[C@@H](CO)c1ccc(Br)cc1)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	678398933	CFNLCIFKSXPGRK-WBVHZDCISA-N	440.338	0.779	0	40	ICAB	
CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)O)C(C)C	8876415	MKRQIDMKTSODAP-DOTOQJQBSA-N	432.477	0.446	0	40	ICAB	biogenic
Cc1ccccc1-c1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1	9517486	NINIKGBQHPLZAG-UHFFFAOYSA-N	441.513	0.954	0	40	ICAB	
CCN(C(=O)CSc1nnc(COc2ccccc2F)n1N)[C@@H]1CCS(=O)(=O)C1	13001548	MNLSGKURCSMFAO-GFCCVEGCSA-N	443.526	0.838	0	40	ICAB	
CCn1c(SCC(=O)O[C@@H]2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21	17039133	ZVNZLQUCFNUTCM-SNVBAGLBSA-N	433.533	0.526	0	40	ICAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	20610731	QOSKODHHOYNDMK-AYFLJRIOSA-N	448.479	0.881	0	40	ICAB	biogenic
Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)/C(=C(\N)O)C(=O)[C@H](N(C)C)[C@@H]1C2	31392432	JGRMIMMCZBOWCW-HIPWCTRCSA-N	426.425	0.456	0	40	ICAB	
CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1	38828111	NABLJMNGJHZUGP-CQSZACIVSA-N	426.433	0.629	0	40	ICAB	
Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21	40267673	BAVVFWVBQSRDGO-SCLBCKFNSA-N	435.502	0.807	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)N2CCN(CCNC(=O)c3ccsc3)CC2)CC1	42383089	MGQCJGHALVPJKM-UHFFFAOYSA-N	428.580	0.294	0	40	ICAB	
O=S1(=O)CC[C@@H](S(=O)(=O)N2CCN([C@H]3CCN(Cc4ccccc4)C3)CC2)C1	95457053	YGCAFYIFNHUXSA-RBUKOAKNSA-N	427.592	0.395	0	40	ICAB	
CC(C)[C@@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12)C(=O)N[C@@H](C)C(=O)O	229926068	DRZJBMUBFNUJCT-VPISKPCGSA-N	444.481	0.113	0	40	ICAB	
CC(C)[C@@H](N)C(=O)N(Cc1ccccc1)C[C@@H]1C[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O	257212419	CDIAQVPCXBOLGT-APQLOABGSA-N	430.505	0.244	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)c5cn(C)cn5)C[C@@H]4C3)ncn2)n1	585613505	ANCDWAGHOFHXHJ-HOTGVXAUSA-N	428.522	0.770	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(S(=O)(=O)c5cn(C)cn5)C[C@H]4C3)ncn2)n1	585613509	ANCDWAGHOFHXHJ-HZPDHXFCSA-N	428.522	0.770	0	40	ICAB	
Cc1nc(S(=O)(=O)N2CCN3C(=O)OC4(CCN(C(=O)C5CC5)CC4)[C@@H]3C2)cn1C	1549160852	HXXFHYOBEBIJIM-HNNXBMFYSA-N	437.522	0.325	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)cn1	2730734	LUKISHGICPJEIT-UHFFFAOYSA-N	426.520	0.117	0	40	ICAB	
CC(C)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(=O)N[C@@H](C)C(=O)O	6190722	DRZJBMUBFNUJCT-WXQIFLGBSA-N	444.481	0.113	0	40	ICAB	
COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(=O)NCCO)CC2)cc1	9047212	DYHCGFRIYOAUMI-UHFFFAOYSA-N	427.523	0.005	0	40	ICAB	
CC(C)NC(=O)NC(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	9050895	KWXFPFHZDFWSGM-ZDUSSCGKSA-N	436.490	0.625	0	40	ICAB	
O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ncccn2)CC1	14141971	BURKVYLFPWUQJS-UHFFFAOYSA-N	440.323	0.866	0	40	ICAB	
CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(F)cc1	20465785	OAFVYMQCMWRKBG-IVAOSVALSA-N	438.521	0.768	0	40	ICAB	biogenic,in-vitro
O=C(CSc1nnnn1C[C@H]1CCCO1)NC[C@@H]1CN(Cc2ccccc2)CCO1	22132017	BJGUVZWQBBKHTQ-QZTJIDSGSA-N	432.550	0.961	0	40	ICAB	
COCCn1nc(C(=O)NCc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)ccc1=O	32809855	CBKMGEBACDIFNN-UHFFFAOYSA-N	432.458	0.727	0	40	ICAB	
O=C(N[C@H](C(=O)N1CCCC1)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	40146358	DQKYVWKUUORMQQ-APWZRJJASA-N	446.529	0.632	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCn3c(C)csc3=O)CC2)o1	58132706	BSKMSWPQAMFQAJ-UHFFFAOYSA-N	429.520	0.994	0	40	ICAB	
C[C@H]1Cc2cc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)ccc2N1S(C)(=O)=O	58158230	IBXOIYAIOMJMFI-ZDUSSCGKSA-N	429.564	0.799	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)cc1	408595552	SERMPMMEGHANCD-KRWDZBQOSA-N	425.551	0.934	0	40	ICAB	
CCCc1cc(C(=O)NC[C@H]2OC[C@@H](n3cc(C)c(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)n[nH]1	2037977750	CFWNAQMOJJRZPI-WCXIOVBPSA-N	447.492	0.823	0	40	ICAB	
Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc(Br)n2Cc1ccccc1Cl	828015	CFJIEQLUIKDUCX-UHFFFAOYSA-N	426.658	0.846	0	40	ICAB	
NC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1	3414129	KIEVIGBDPMTWIX-UHFFFAOYSA-N	428.820	0.860	0	40	ICAB	
COc1cccc([C@]2(C)NC(=O)N(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)C2=O)c1	9155013	XZUKMTMPQNVKKB-DMPWYTOCSA-N	440.456	0.835	0	40	ICAB	
CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21	9584444	APPQHOVDNZJGHH-SFHVURJKSA-N	443.481	0.901	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(S(N)(=O)=O)c1	13060731	ZBBBNWMZXKCLEK-UHFFFAOYSA-N	439.515	0.916	0	40	ICAB	
CCCCn1c(N)c(N(CC)C(=O)CN2CCN(c3ccccc3O)CC2)c(=O)[nH]c1=O	15378379	KHGZQUPVBPTADW-UHFFFAOYSA-N	444.536	0.800	0	40	ICAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(NNC3=NC(=O)CS3)=NC2=O)cc1	16754588	YZQITBNACUIOSG-NSHDSACASA-N	435.487	0.914	0	40	ICAB	
O=C(NCCN1CCS(=O)(=O)CC1)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1	48262425	ZTVADFVYWFXDFA-UHFFFAOYSA-N	441.509	0.943	0	40	ICAB	
COCCN1C[C@@H](C(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1=O	72338803	FDJNHOIJNOIRDY-KXBFYZLASA-N	436.534	0.450	0	40	ICAB	
CC(C)OCCOC[C@H](O)CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O	78987026	MDFABPAEKZGINR-DYESRHJHSA-N	439.484	0.854	0	40	ICAB	
O=C(Cn1ccc2c(cnc3ccnn32)c1=O)NCCS(=O)(=O)c1ccc(F)cc1	79478911	OQKWTKBKZMYMMY-UHFFFAOYSA-N	429.433	0.773	0	40	ICAB	
Cn1cnc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	238836241	GTSPRZIZUJEJAD-UHFFFAOYSA-N	442.519	0.277	0	40	ICAB	
COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]32)cc1	9244779	GVNBVISBJAHKSD-LOWVWBTDSA-N	434.451	0.899	0	40	ICAB	
CC(C)NC(=O)CN(C)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	17306290	XCRLWBAHQJMMBR-UHFFFAOYSA-N	446.957	0.756	0	40	ICAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C	18100889	QVSVXHLIJZTYAV-UHFFFAOYSA-N	445.501	0.555	0	40	ICAB	
CCCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C	22768296	ZRUVDZVBOREYGM-UHFFFAOYSA-N	429.525	0.832	0	40	ICAB	
Cc1cc2ccccc2n2c(=O)n(C[C@H](C)NC(=O)[C@@H]3[C@H]4C=C[C@@]5(CN(C)C(=O)[C@H]35)O4)nc12	257367446	USFFBWWKGOERLL-NNATUTPTSA-N	447.495	0.874	0	40	ICAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCN(C)C)[C@@H]1CCS(=O)(=O)C1	575424986	DEIOYUQOXFZDFC-OAHLLOKOSA-N	433.552	0.393	0	40	ICAB	
Cn1cc(N2CC[C@@H](NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)C2=O)cn1	605096145	HRVPZTYTWVSGPD-CABCVRRESA-N	437.547	0.947	0	40	ICAB	
CC(=O)N1CCN(C(=O)C(C)(C)N)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643551556	SFCQGJGCPLJYPL-VAMGGRTRSA-N	445.601	0.364	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCCC(=O)OCCCn2c(=O)[nH]c3ccccc32)n(C)c1=O	8778602	SXXZGVDDTPGJRI-UHFFFAOYSA-N	440.460	0.490	0	40	ICAB	
NC(=O)CC[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O	9044484	RYBHOTGPLVVVMF-DLBZAZTESA-N	438.440	0.721	0	40	ICAB	biogenic
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(C(=O)c2ccco2)CC1	10233874	ABIHEWIKMWDOIB-UHFFFAOYSA-N	439.476	0.046	0	40	ICAB	
COc1ccc(NC(=O)CN2C[C@H](C)O[C@H](C)C2)cc1S(=O)(=O)N1CCOCC1	12624229	RLYAMZPTSOQLLI-GASCZTMLSA-N	427.523	0.764	0	40	ICAB	
CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N[C@@H](C)C(=O)O	12882331	YMHUCMAAVNQRAK-JCGVRSQUSA-N	433.461	0.541	0	40	ICAB	biogenic
COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	15957145	WSYFWXFVZOQPKV-RSOWOLOUSA-N	448.479	0.800	0	40	ICAB	biogenic
Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(N)(=O)=O)cc2)cc1	26181010	VJAPIDAMKVXXQJ-UHFFFAOYSA-N	425.532	0.670	0	40	ICAB	
Cc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)C[C@H]21	72336089	GWMYBBYBCPFZAL-DOMZBBRYSA-N	428.470	0.411	0	40	ICAB	
Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)NC4CCCCC4)[C@@H](O)[C@H]3O2)cn1	225517774	FOKGANITWCEVNI-PNDFQMOFSA-N	435.525	0.344	0	40	ICAB	biogenic,in-vitro
CC(C)N1C(=O)C[C@H](NS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)C1=O	1661936368	KIYNOCUEIGAPCN-HNNXBMFYSA-N	435.502	0.764	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C)c(Cl)c3C)[C@H]2SC1	9431464	BLUNHGIMHXEKIP-CZUORRHYSA-N	442.881	0.455	0	40	ICAB	
CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(S(N)(=O)=O)cc1	10213571	OUCUXWUKQXATCR-SFHVURJKSA-N	437.543	0.379	0	40	ICAB	
CN1CCN(c2nccc(CN3CCC(c4nnsc4S(C)(=O)=O)CC3)n2)CC1	19590149	HWGOPOZYOZSRAK-UHFFFAOYSA-N	437.595	0.863	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3ncc(Cl)c3C)[C@@H]2SC1	19637211	ICFQQTYZKVRPQK-WLTZMBQTSA-N	442.881	0.708	0	40	ICAB	
Cc1nc([C@H]2CCCN(C(=O)CN3CCNC(=O)C3)C2)nc2c1CCC(=O)N2CC1CC1	19741547	ISKRLHLKPQNVMI-KRWDZBQOSA-N	440.548	0.612	0	40	ICAB	
O=C(CN1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1)N1CCCC1	22911915	KTDCIGOOBKSREM-UHFFFAOYSA-N	436.578	0.448	0	40	ICAB	
COC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67287743	LKIMDLLJGIVEIQ-IBGZPJMESA-N	432.477	0.649	0	40	ICAB	
COC(=O)c1sccc1S(=O)(=O)N1CCC(S(=O)(=O)c2nncn2C)CC1	96104223	HJIBDSKRXVLVRA-UHFFFAOYSA-N	434.521	0.290	0	40	ICAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1	100167090	SUHNAWKPPRGFHU-GASCZTMLSA-N	427.505	0.820	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(O)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	253493452	UDPLUTIBYLKPII-NFOTXUCKSA-N	428.785	0.509	0	40	ICAB	
COc1ccc2nnc(CCC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n2n1	524732251	WADHFAMXLNWJRR-CVEARBPZSA-N	437.504	0.463	0	40	ICAB	biogenic
COc1cc(CNC[C@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCOCC1	585270746	AVJYUXVNXWDQBV-HSZRJFAPSA-N	443.548	0.927	0	40	ICAB	
Cc1nc2ncnn2c(C)c1CCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9222885	YRQRGMCFSGRCKZ-UHFFFAOYSA-N	448.487	0.817	0	40	ICAB	
CC(C)(C)N1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	20548958	CVXVPBYFEXYYOY-BNVDUDBASA-N	449.305	0.843	0	40	ICAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1ncnc2ccsc12	24713383	JGNULTWIDRPOON-LLVKDONJSA-N	428.561	0.935	0	40	ICAB	
O=C(CN1CC[C@H](O)[C@]2(CCCO2)C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	257248307	JDBAGQXAEWTCID-ICSRJNTNSA-N	439.534	0.262	0	40	ICAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCO)S(C)(=O)=O	260717205	IVYNBRCLLPLRBU-HXUWFJFHSA-N	447.557	0.626	0	40	ICAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)[C@H]1CCCO1	5852520	LTYMTOFDLPHYPL-GOSISDBHSA-N	425.507	0.662	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)COc2ccc3nc4n(c(=O)c3c2)CCC4)cc1	13692584	WGWPEXLXKXVSJC-UHFFFAOYSA-N	428.470	0.685	0	40	ICAB	
CC(C)(C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	16034090	CVXVPBYFEXYYOY-PRKYJLDLSA-N	449.305	0.843	0	40	ICAB	
CC(C)[C@H](NC(=O)c1cc2c([nH]c1=O)CCC2)c1cc(=O)[nH]c(N2CCN(C)CC2)n1	19445525	PHAUEHVEWDKQLD-IBGZPJMESA-N	426.521	0.826	0	40	ICAB	
COCCN1C[C@H](C(=O)N2CCC3(CC2)CNC(=O)c2ccc(OC)cc2O3)CC1=O	72393334	ZFNAFCWCDBLKSD-OAHLLOKOSA-N	431.489	0.674	0	40	ICAB	
C[C@@]1(O)CCN(C(=O)CCCNc2ncnc3ccccc23)C[C@H]1n1ccc(O)nc1=O	585263540	UXLNWVOSINYJKJ-VGOFRKELSA-N	438.488	1.309	0	40	ICAB	
CC1(C)O[C@@H]2O[C@@H](C(=O)NCCC(=O)Nc3nccs3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	6232675	QBKNZJCSBINFFI-OKWIKPQFSA-N	427.479	0.984	0	40	ICAB	
Cc1cc(O)c(C(c2cccc(O)c2)c2c(O)cc(C)n(CCO)c2=O)c(=O)n1CCO	10217770	HRHIVCAMMAZZOI-UHFFFAOYSA-N	442.468	0.908	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)NC)c1)[C@H]1CCS(=O)(=O)C1	14241521	FHCJVPAIDINIBJ-OCCSQVGLSA-N	432.520	0.176	0	40	ICAB	
CN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1	6379220	KBJMFSLPVUIJCF-FYMRZPMTSA-N	426.535	0.508	0	40	ICAB	
CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O	8627131	PHUPLFZKOULZQU-KVPLUYHFSA-N	438.500	0.061	0	40	ICAB	biogenic,in-vitro
COc1ccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2N)cc1OC	9491128	NPXDLXHRHWBBJZ-LBPRGKRZSA-N	441.535	0.414	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1	12080790	FWQJKTSPBMKZTA-LJQANCHMSA-N	431.514	0.817	0	40	ICAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)c2cc[n+]([O-])cc2)c(=O)[nH]c1=O	13063007	WJYSJOCHAUNNKU-UHFFFAOYSA-N	433.465	0.398	0	40	ICAB	
COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	16022156	NUZGAAJRLNCEEO-YEOLMYPVSA-N	434.880	0.362	0	40	ICAB	
C[C@H](C(=O)NC[C@@H](C)n1cncn1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2	19456419	KVAZPXOVQRLJKE-VTJXTGGHSA-N	425.493	0.908	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cccc(-n3cnnn3)c2)cc1	32978554	XILRJBHUINUWEB-GFCCVEGCSA-N	429.462	0.926	0	40	ICAB	
CCOC(=O)[C@](C)(NCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1)C(C)C	72308593	XLYHBXTWHSSKLV-LJQANCHMSA-N	444.554	0.692	0	40	ICAB	
CN(C)c1nc([C@@H]2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3F)C2)cc(=O)[nH]1	72395234	SCBJGGIVPSVTMK-GFCCVEGCSA-N	437.497	0.855	0	40	ICAB	
COc1ccc(S(=O)(=O)N[C@@H](CN2C(=O)COC2=O)c2ccccc2)cc1C(N)=O	225639169	KMJQEXMHKKWFTB-HNNXBMFYSA-N	433.442	0.793	0	40	ICAB	
CO[C@@H]1COC[C@H]1n1cc(CNS(=O)(=O)c2ccc(OCC(=O)O)c(C)c2)nn1	573145957	CCENLTIPJIOJIY-GDBMZVCRSA-N	426.451	0.115	0	40	ICAB	
CN(C[C@]1(O)CCCN(c2cnccn2)C1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O	2037880149	IXYNCYUKIMVUFK-OAQYLSRUSA-N	444.536	0.911	0	40	ICAB	
COc1ccccc1NC(=O)[C@H](C)OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	8719292	HSWHOJJWNOZRGB-STQMWFEESA-N	437.474	0.731	0	40	ICAB	
O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccs2)CC1	9252830	VWCCZSIEFHNPSJ-UHFFFAOYSA-N	440.547	0.836	0	40	ICAB	
O=C(NCc1nnnn1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9571051	DSLSWBQKFYOLJK-UHFFFAOYSA-N	446.464	0.752	0	40	ICAB	
O=C(CSc1nc2ncccn2n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	10075718	PBGWMYNKGZAATR-UHFFFAOYSA-N	432.531	0.891	0	40	ICAB	
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1	10385851	GZLVNGYDDYNNID-AWEZNQCLSA-N	447.492	0.331	0	40	ICAB	
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc(C(=O)OC)c1	20488659	ZAWMMNRYFBUFPI-LBPRGKRZSA-N	427.479	0.717	0	40	ICAB	
O=C1CCCN1Cc1cn(C2CN(S(=O)(=O)c3ccc(-n4cccn4)cc3)C2)nn1	225634045	NLNQTVISBLWHLE-UHFFFAOYSA-N	427.490	0.832	0	40	ICAB	
O=C1N[C@]2(CCSC2)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	9491965	HJEATRSZARWLKK-BEFAXECRSA-N	437.543	0.630	0	40	ICAB	
COC(=O)c1nnn(CC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)c1C(=O)OC	9644564	LSPCAKKYYCAJGS-UHFFFAOYSA-N	442.428	0.878	0	40	ICAB	
Cc1ccc(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10274159	ZHKSHAUCTGXSIW-MRXNPFEDSA-N	443.504	0.327	0	40	ICAB	
Cn1cnc2c1c(=O)n(CCCSc1n[nH]c(=O)n1Cc1ccccc1)c(=O)n2C	12525757	RLAIIMRTGNRDQD-UHFFFAOYSA-N	427.490	0.549	0	40	ICAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccccc2F)CC1	20677006	SKOLDEAHIUHCBV-UHFFFAOYSA-N	439.495	0.941	0	40	ICAB	
O=C(NCCO)c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(C(=O)NCCO)cc2)cc1	25502115	AQAKGQHWUXHASQ-SZPZYZBQSA-N	446.456	0.288	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)NCCOc2cc(N3CCN(C)CC3)ncn2)cc1	35598403	VEUFATCLUOUKNI-UHFFFAOYSA-N	449.533	0.762	0	40	ICAB	
COCCN1CCN(C(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	72326753	AQBSTUCFTFZUJP-HXOBKFHXSA-N	443.548	0.730	0	40	ICAB	
CCc1c(C)nc2n(c1=O)C[C@H](C(=O)N1CCN(S(=O)(=O)C3CC3)CC1)CS2	90609886	UHYPVXBPUKQLRK-ZDUSSCGKSA-N	426.564	0.472	0	40	ICAB	
O=C(O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1	97036696	ZVJDVHSVWTTYEN-UHFFFAOYSA-N	433.442	0.698	0	40	ICAB	
COCCC(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2	643574075	AMVLGNDTVIPJRD-RBUKOAKNSA-N	434.533	0.837	0	40	ICAB	
CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)NC[C@@H](O)CO)cc2C1	643576359	YUYXATNKHBLBJN-HXUWFJFHSA-N	435.565	0.978	0	40	ICAB	
COCc1ccc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)cc1	2037977749	CEDSHMNWQDNIGU-ZAWLATJESA-N	445.472	0.985	0	40	ICAB	
O=c1c2ccccc2n(C[C@H](O)CN2CCCCC2)c(=O)n1C[C@@H](O)CN1CCCCC1	9286854	MPZYJOFPYJMYMD-UXHICEINSA-N	444.576	0.857	0	40	ICAB	
Cc1ccc(OC[C@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1	9849206	WYVPTXILTCJEOC-OAHLLOKOSA-N	430.509	0.156	0	40	ICAB	
Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2ccccc2F)n(C)c1=O	20267622	PYUSTNWRECATJT-UHFFFAOYSA-N	430.484	0.755	0	40	ICAB	
COC(=O)c1ccc(C)c(NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1	58366987	XXYPAKNTUIZWGD-UHFFFAOYSA-N	439.538	0.423	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O	70455477	WACBUPFEGWUGPB-VOFPXKNKSA-N	446.408	0.353	0	40	ICAB	biogenic,in-vitro
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1	257295901	RAIQQNFKHYLAIC-DOTOQJQBSA-N	440.504	0.736	0	40	ICAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cn2ccnc2)CCO1)N1CCOCC1	585284373	KMPFWPXFJYROSL-QFIPXVFZSA-N	446.479	0.948	0	40	ICAB	
COc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1S(=O)(=O)N1CCOCC1	2659965	IAAPSLPYPMWVLQ-UHFFFAOYSA-N	445.453	0.852	0	40	ICAB	
O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1C(=O)NC1CC1	8882652	AXCRMBAAPITNHY-UHFFFAOYSA-N	436.424	0.764	0	40	ICAB	
COc1cccc([C@]2(C)NC(=O)N(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)C2=O)c1	12896721	BGRGHOJGSZZLGA-NRFANRHFSA-N	440.412	0.652	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)ccc12	35050942	RIQBSCOBOICSFR-MQWXCBPRSA-N	432.381	0.050	0	40	ICAB	
O=C(Cn1nnn(-c2ccc(NS(=O)(=O)Cc3cccc(F)c3)cc2)c1=O)NC1CC1	77100248	DCSXBXUHQGJEEM-UHFFFAOYSA-N	446.464	0.789	0	40	ICAB	
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCN(C[C@H]3CCOC3)CC2)c1	79023891	ZHDZOZYDXWXQJQ-CQSZACIVSA-N	426.491	0.603	0	40	ICAB	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O	245224515	XRARAKHBJHWUHW-UBHFUGMHSA-N	437.577	0.502	0	40	ICAB	
Cc1ncc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c(C)n1	2037977863	QXLQPKHMFBDAKD-TXCZRRACSA-N	431.449	0.246	0	40	ICAB	
Nc1nc(=O)c2c([nH]1)NC[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)o1)C2	6142389	XRFATXPLBQDDGE-CABZTGNLSA-N	433.421	0.210	0	40	ICAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCN(CCO)CC1	13556966	KNSHKTYUBSVGIF-FIKGOQFSSA-N	448.539	0.846	0	40	ICAB	
COCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1	67870884	DJXFIGZRSCBWTO-GBESFXJTSA-N	433.626	0.420	0	40	ICAB	biogenic,in-vitro
COCC(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12	4147831	CEQAPCAGMGSMMR-CWLKWCNXSA-N	427.421	0.121	0	40	ICAB	biogenic,in-vitro
CCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)[C@@H]1CCS(=O)(=O)C1	9252750	AUDVCCLJSJUWBF-CYBMUJFWSA-N	436.577	0.347	0	40	ICAB	
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N[C@H]1CCS(=O)(=O)C1	9671899	JUGOROJVPNQRLJ-KRWDZBQOSA-N	427.482	0.785	0	40	ICAB	
Cc1cc(C)n(CC(=O)N2CCC[C@@H](c3cc4nc(N(C)C)ncc4c(=O)[nH]3)C2)c(=O)n1	19572329	YJACLBVWQSEXKQ-OAHLLOKOSA-N	437.504	0.964	0	40	ICAB	
C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1=O	22317887	CXDPYMZQEYGZLJ-BZUAXINKSA-N	426.539	0.118	0	40	ICAB	
Cc1ccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N1CCOCC1	101917915	PQEQFQPETLMMQL-CALCHBBNSA-N	447.513	0.906	0	40	ICAB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1C(=O)[C@H](O)C(C(N)=O)=C(O)[C@@H]1N(C)C	252516086	PZZZVCOCFNAQSB-RVFRGNJDSA-N	442.424	0.558	0	40	ICAB	
CCCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc12	3449811	WRHFBSNBNRGGLR-GFCCVEGCSA-N	435.531	0.850	0	40	ICAB	
CN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1	13865637	MWINOVAFIYNYGA-CYBMUJFWSA-N	433.515	0.846	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@@H](C)O1	14197712	HASCQCQYNQXETD-HZPDHXFCSA-N	443.591	0.836	0	40	ICAB	
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1c(=O)c(=O)[nH]c2ccccc21	96115605	DABHFFHFUQJLQY-INIZCTEOSA-N	435.440	0.337	0	40	ICAB	biogenic
Cc1cn([C@H]2CN(C(=O)CC3(CC(=O)O)CCCC3)C[C@H](O)C[C@]2(C)O)c(O)nc1=O	257337703	YUAZQFZHGNDBQF-SIFCLUCFSA-N	437.493	0.568	0	40	ICAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCCC(=O)O)[C@@H]1CCS(=O)(=O)C1	575426544	VLBUSZXEVUAIBM-CQSZACIVSA-N	448.519	0.696	0	40	ICAB	
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CN1CCN(c2ccc(F)cc2)CC1	618254922	KCUSKROLCAICGF-UHFFFAOYSA-N	425.468	0.914	0	40	ICAB	
CS(=O)(=O)N[C@H]1C[C@H]2CN(Cc3ccccc3F)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242077	DLSZYMDGJDISAK-BQFCYCMXSA-N	438.525	0.055	0	40	ICAB	
CNC(=S)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1	8775334	UIBZTFQTXSPILQ-UHFFFAOYSA-N	427.534	0.108	0	40	ICAB	
CCOC(=O)c1ccc(N2CCCn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)cc1	9243195	WWNOWNJBWMXYIJ-UHFFFAOYSA-N	426.433	0.101	0	40	ICAB	
CCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2C1=O	9452704	IJEKOZSSVGZSOX-CQSZACIVSA-N	436.486	0.885	0	40	ICAB	
Cc1ccc(OC[C@@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C	10274061	MABSBBOFNYDBJZ-HNNXBMFYSA-N	429.477	0.317	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2cnc3ccsc3c2=O)CC1	11652044	RGFVDGOGMKDFGB-UHFFFAOYSA-N	437.503	0.596	0	40	ICAB	
COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N(C)C	20033218	DXAZNEGQULKVQB-UHFFFAOYSA-N	427.504	0.523	0	40	ICAB	
CO[C@H]1CCC[C@H](C(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(S(C)(=O)=O)C4)C2)C1	72399128	YWOUYBQOAQUILQ-KKUMJFAQSA-N	438.550	0.609	0	40	ICAB	
C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCCN1CCOCC1	408592173	KJRBAPUBQFAPBQ-CYBMUJFWSA-N	434.356	0.954	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	575421623	KFJTXUMSBWQQKL-HZPDHXFCSA-N	443.499	0.763	0	40	ICAB	
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1	8740938	AAFJUJUDWWMTGE-UHFFFAOYSA-N	433.310	0.986	0	40	ICAB	
CN1CC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O	9646844	RPAGIDWJOCSBHC-UHFFFAOYSA-N	430.870	0.193	0	40	ICAB	
CC(=O)N1CCN(C(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2cc(C)ccc2O3)CC1	12085722	RAUXNOLVUAZCMI-JOCHJYFZSA-N	428.489	0.517	0	40	ICAB	
O=C(CN1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)CC1)NC1CC1	14111593	TYKRHUIMKNRVNB-UHFFFAOYSA-N	430.477	0.056	0	40	ICAB	
C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@@H](C)c1ccc(F)cc1	15181699	HYGVBGLWDUGJCO-RYUDHWBXSA-N	431.424	0.382	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccccc1NS(C)(=O)=O	24893768	DFAWNPUNACZBQS-UHFFFAOYSA-N	435.506	0.858	0	40	ICAB	
O=C(OCn1nnc2ccccc2c1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	3256859	ADOXSFITEJHFOY-UHFFFAOYSA-N	448.432	0.766	0	40	ICAB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1	8745402	JDOTYHDJFOCRJD-ZBEGNZNMSA-N	432.445	0.566	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1	9418640	XQMVVNGNNDBLDB-VXGBXAGGSA-N	444.560	0.395	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccn2)c(C)c1	9489736	XITZBVJKHJPEAM-SFHVURJKSA-N	446.529	0.786	0	40	ICAB	
Cc1ccc(OC[C@@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1	9849207	WYVPTXILTCJEOC-HNNXBMFYSA-N	430.509	0.156	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)CC1	11595180	FDIGKEVIRKLJPL-UHFFFAOYSA-N	427.498	0.689	0	40	ICAB	
COC(=O)C1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1	13690988	FNYFDHMSBALHRF-UHFFFAOYSA-N	444.531	0.963	0	40	ICAB	
CCCn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C	22768322	KZYSMTUJCBCAGS-UHFFFAOYSA-N	443.552	0.949	0	40	ICAB	
CCCn1c(N)c(C(=O)CN2CCN(Cc3cc(OC)ccc3OC)CC2)c(=O)[nH]c1=O	22918849	FLNUPIQMYHYMMM-UHFFFAOYSA-N	445.520	0.547	0	40	ICAB	
O=C(NCCN(C(=O)c1ccc(-n2cnnn2)cc1)C1CC1)c1ccc(-n2cnnn2)cc1	58200836	HFKKEGISRGFLAZ-UHFFFAOYSA-N	444.459	0.673	0	40	ICAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CN1CCN(CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	100088205	VGDIESMXHMPLAM-KKVRMWHZSA-N	436.512	0.133	0	40	ICAB	
Cc1cn([C@H]2CCN(C(=O)COCc3nc4ccccc4n3C)C[C@]2(C)O)c(O)nc1=O	257336627	YPHADYKUWSLLIF-JTSKRJEESA-N	441.488	0.885	0	40	ICAB	
Cc1ccc(NC(=O)C(=O)NCCOC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1	9226952	UINICAAPPDWYMC-UHFFFAOYSA-N	445.453	0.438	0	40	ICAB	
CN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1	12751744	QWDMDNWKNDHXHD-UHFFFAOYSA-N	440.566	0.866	0	40	ICAB	
Cn1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cn1	12852536	CNCUHLLTBKNKIY-UHFFFAOYSA-N	428.417	0.388	0	40	ICAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OC)[C@@H]1c1ccco1	13116475	WATFBQSYVIEBNL-JWAFFJSPSA-N	442.449	0.736	0	40	ICAB	
CCOC(=O)C1=C(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)NC(=O)N[C@H]1C	14640728	RYGDDHHITOHLSJ-WVDJIFEKSA-N	430.417	0.701	0	40	ICAB	
C[C@H](Nc1nc2c(c(O)nc(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1)C(=O)O	20059824	PKPWMLVNGDMMBW-ONGXEEELSA-N	437.840	0.814	0	40	ICAB	
O=C(NCCN1CCOCC1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12	22628358	VSGAZJAPEBIJRL-UHFFFAOYSA-N	428.489	0.131	0	40	ICAB	
O=C(N1CCOCC1)N1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1	24251545	PRYCEAISSSIFSX-UHFFFAOYSA-N	438.550	0.277	0	40	ICAB	
C[C@H](O)CNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NC[C@@H](C)O)cc2)cc1	41097216	JJCOWAIDFUNWQC-OKILXGFUSA-N	428.532	0.672	0	40	ICAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN3C(=O)NC(=O)[C@@H]3C2)ccc1Cl	95407672	BSUXWMFXMUENMF-ZDUSSCGKSA-N	428.898	0.747	0	40	ICAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCC(=O)O	408590194	GRVBUZKUDNMNIS-XNWCZRBMSA-N	429.179	0.898	0	40	ICAB	
CN(C(=O)c1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1)[C@@H]1CCS(=O)(=O)C1	12174878	KZDWXELYTBAWSY-HZPDHXFCSA-N	428.532	0.205	0	40	ICAB	
CCCCN(C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O	12896756	RSBCVJMMVMIJNV-KBPBESRZSA-N	433.509	0.837	0	40	ICAB	
O=C(Cn1nnc(-c2ccccc2)n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13023617	MCKGLGJMEJNGPS-UHFFFAOYSA-N	428.474	1.000	0	40	ICAB	
Cn1c(=O)c2c(-c3ccc(Br)cc3)n(C(CO)(CO)CO)cc2n(C)c1=O	13495613	XDUJJWDNTVFXCU-UHFFFAOYSA-N	438.278	0.140	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C[C@@H](C)O1	32895774	OZVNOQDJPJRPFL-IYBDPMFKSA-N	447.579	0.292	0	40	ICAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(c2cc(C)nc3ncnn23)CC1	58135873	ZVXVOFWQEKALJD-UHFFFAOYSA-N	445.505	0.911	0	40	ICAB	
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)C(=O)N(C)C1=O	72278500	FUQLUPVTPQXFEP-UHFFFAOYSA-N	425.239	0.575	0	40	ICAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O	105696538	GNAGUJGRUYGLCD-DVOMOZLQSA-N	430.461	0.884	0	40	ICAB	
CC(=O)N1CCC(N2CC3(C2)C(=O)N(Cc2ccccc2)C(=O)[C@@H]2C[C@@H](O)CN23)CC1	225385921	GVEHFEKOVRWLAF-UXHICEINSA-N	426.517	0.056	0	40	ICAB	biogenic,in-vitro
CC(=O)N1CCN(C(=O)CCCN)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643586377	CSYNKTSWYYOQTP-KCZVDYSFSA-N	445.601	0.366	0	40	ICAB	
Cn1c(N2C[C@H]3CN(c4ccc5nnc(C(F)(F)F)n5n4)C[C@H]3C2)cc(=O)n(C)c1=O	1888888068	MEWPGQADZSABIB-PHIMTYICSA-N	436.398	0.113	0	40	ICAB	
CCNC(=O)NC(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl	3377933	QNGOWDDEROJZAO-SGUJLRQBSA-N	432.886	0.607	0	40	ICAB	
O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(c3ncnc4[nH]cnc34)CC2)cc1	12323672	SKESGCSFZWCVIC-UHFFFAOYSA-N	427.490	0.991	0	40	ICAB	
O=C(NCCn1ncc2c(N3CCOCC3)ncnc21)[C@H]1CC(=O)N(c2ccccc2)C1	17190171	FOFUQIRPUZNAFB-INIZCTEOSA-N	435.488	0.832	0	40	ICAB	
CN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)[C@H]4CCOC4)CC3)n2)CC1	19590130	ADMNRXYIPIUFAL-INIZCTEOSA-N	437.566	0.374	0	40	ICAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(Cc2ccncc2)CC1	23818228	GTPBUUVXSTYCBB-UHFFFAOYSA-N	446.529	0.866	0	40	ICAB	
CC1CCN([C@@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2cccs2)CC1	31075531	VBTFYSZDBWLBQX-AWEZNQCLSA-N	426.564	0.897	0	40	ICAB	
CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc2ccccc2c(=O)[nH]1	34867947	FPPGLUCAJNHJNB-UHFFFAOYSA-N	429.502	0.361	0	40	ICAB	
COc1cc(C)nc(N2CC(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)n1	79061615	JDTFHROUVCQXEG-UHFFFAOYSA-N	427.527	0.865	0	40	ICAB	
O=C1[C@@H]2[C@@H](C(=O)N1CN1CCN(CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)CC1)[C@H]1C=C[C@H]2C1	100088209	VGDIESMXHMPLAM-GWLLLGGASA-N	436.512	0.133	0	40	ICAB	
CN1CC[C@](O)(CNC(=O)C[C@@](C)(CC(=O)NC[C@]2(O)CCN(C)C2)c2ccccc2)C1	545861727	BABWDPUBWHPLQO-JOZNFPNDSA-N	446.592	0.090	0	40	ICAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCC2(CC1)OCCO2	11906127	NIGUULVAUXGEAN-UHFFFAOYSA-N	446.503	0.289	0	40	ICAB	
CCCN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)[C@H]1CCS(=O)(=O)C1	13126132	GDMYNIFTCFJILB-VBKZILBWSA-N	435.502	0.642	0	40	ICAB	
CCCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)[C@H]1CCS(=O)(=O)C1	13126136	GDMYNIFTCFJILB-XOBRGWDASA-N	435.502	0.642	0	40	ICAB	
Cc1nn(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1	14201405	SZHDUPSYZDMCTP-CQSZACIVSA-N	444.535	0.217	0	40	ICAB	
Nn1c(SCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nnc1C1CC1	22968125	LKOXUUZYAWANFG-UHFFFAOYSA-N	433.513	0.883	0	40	ICAB	
Cn1ncc2c(N3CCN(C(=O)c4cccc(N5CCCS5(=O)=O)c4)CC3)ncnc21	23463555	LBNIAOGNMPIQDW-UHFFFAOYSA-N	441.517	0.866	0	40	ICAB	
CC(=O)Nc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CO)CC2)cc1Br	95461837	IMHIINRHQVLXKJ-UHFFFAOYSA-N	434.312	0.541	0	40	ICAB	
CN(C(=O)c1ccc(CN)cc1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1	257256365	KLCMKXKBPNFQRP-GCKMJXCFSA-N	425.493	0.284	0	40	ICAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1OC	408653055	HKGQQVAHLGJFEB-CYBMUJFWSA-N	446.416	0.675	0	40	ICAB	
Cn1c(O)nc(N2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cc1=O	1775967318	MIEQCMXHSJEABH-UHFFFAOYSA-N	434.396	0.895	0	40	ICAB	
COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2[C@H]2CCS(=O)(=O)C2)cc1	9210084	DQGVPSCCSJGLQU-ZDUSSCGKSA-N	443.485	0.722	0	40	ICAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	9630547	XPQIUPGDGIEPKQ-MCIONIFRSA-N	441.506	0.876	0	40	ICAB	
CN(C(=O)c1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1)[C@H]1CCS(=O)(=O)C1	16689672	KZDWXELYTBAWSY-IYBDPMFKSA-N	428.532	0.205	0	40	ICAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	20610756	WSYFWXFVZOQPKV-PAXILDSZSA-N	448.479	0.800	0	40	ICAB	biogenic
COc1ccc(C)cc1CN1CCN(CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)CC1	23256912	QGJZYQIPUXBEDG-QGZVFWFLSA-N	438.550	0.434	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2sccc2S(N)(=O)=O)CC1	32857712	PDMZMBJYGRJPQP-UHFFFAOYSA-N	434.521	0.147	0	40	ICAB	
COc1cc(OC)nc(NC(=O)COC(=O)c2ccc(N3CCCS3(=O)=O)cc2)n1	32865453	ANXURFBHYCFAKK-UHFFFAOYSA-N	436.446	0.829	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccncc4)C[C@@]34C=C[C@H]2O4)CC1	101442888	KSBITQWQWJKHLN-IDVKNYFZSA-N	426.473	0.664	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1C	575422593	LZCULNIITMIIDH-IYBDPMFKSA-N	435.589	0.977	0	40	ICAB	
COc1ccc(S(=O)(=O)NCc2nc(N(C)C)nc(N3CCCCC3)n2)cc1C(N)=O	575605381	ABGXQNPHLZUKMT-UHFFFAOYSA-N	449.537	0.514	0	40	ICAB	
COC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O	9519314	VHXZZCDXXHVCPP-GFCCVEGCSA-N	443.460	0.875	0	40	ICAB	
CCN(CC)[C@H](C)CNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC	11998476	PRMJJKDEYSAAEM-CYBMUJFWSA-N	433.552	0.770	0	40	ICAB	
NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	13592964	PWEJMHXXYNGIBT-IQHVAJKOSA-N	432.864	0.115	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)N3CCSCC3)CC2)cc1	13691997	FTWMEDSLCFAUCC-UHFFFAOYSA-N	441.575	0.788	0	40	ICAB	
CCc1nnc2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nn12	13848042	NATKNCJAQIHVJQ-UHFFFAOYSA-N	430.490	0.969	0	40	ICAB	
CCOCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C	22768309	VAUWAVUYGQJXHZ-UHFFFAOYSA-N	445.524	0.068	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(N)(=O)=O)c(C)o3)CC2)cc1	79071363	HBFWUMQINGDQEI-UHFFFAOYSA-N	443.503	0.391	0	40	ICAB	
CC[C@H](C)[C@@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	95983339	MWOCYLXURLKJAD-FUHWJXTLSA-N	425.551	0.823	0	40	ICAB	
Cn1c(=O)c2ccc([C@H]3CC[C@H](CNS(=O)(=O)N4CCCC4)CC3)nc2n(C)c1=O	100707150	LXTMVWJCUHWPQH-GASCZTMLSA-N	435.550	0.836	0	40	ICAB	
COCCNC(=O)[C@H](CC(C)C)NC(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1	535973870	NNOJLTRODBVAEL-JTQLQIEISA-N	432.407	0.620	0	40	ICAB	
O=S(=O)(N1CCOCC1)N1CC[C@@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1	1888903752	PMPGPVQPPSQLIN-LLVKDONJSA-N	436.416	0.421	0	40	ICAB	
CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1)C(C)C	12642613	STEBFQNRXXAXGH-KSSFIOAISA-N	440.518	0.686	0	40	ICAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@H](Cc2cc(OC)ccc2OC)NC(C)=O)CC1	13119451	MPSFHLFYHUZZAR-SFHVURJKSA-N	441.550	0.681	0	40	ICAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)NCCCN1CCCC1=O	14241183	SESIOKMFQMHYLH-MRXNPFEDSA-N	429.521	0.811	0	40	ICAB	
Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	22739909	RIXANYBXFRXUBY-MRXNPFEDSA-N	435.575	0.687	0	40	ICAB	
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CCS(=O)(=O)CCC(N)=O)CC2)cc1	27146095	KMSQTSSEAZGKTC-INIZCTEOSA-N	445.607	0.797	0	40	ICAB	
CCOC(=O)[C@@H]1CCCN(CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)C1	57449190	YHYZDUHKPNWJIV-MRXNPFEDSA-N	428.489	0.635	0	40	ICAB	
C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2nnc3n2CCCCC3)CC1	65625506	XVAATRCNAGCEQB-DLBZAZTESA-N	438.598	0.156	0	40	ICAB	
NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccccc21	79107445	KTFGQXJYQWLHGO-QGZVFWFLSA-N	438.484	0.521	0	40	ICAB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1	8745403	JDOTYHDJFOCRJD-MEDUHNTESA-N	432.445	0.566	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	8767978	QYDHKAUCPQMGBK-UHFFFAOYSA-N	449.499	0.716	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1	17125386	UIINPAHSYYGCEM-UHFFFAOYSA-N	439.559	0.978	0	40	ICAB	
COc1nc(C)c(CC(=O)N[C@H]2CCCN(c3ncc4c(n3)CCOC4)C2)c(OC)n1	19579489	XOTZBQRLZSSTRO-HNNXBMFYSA-N	428.493	0.993	0	40	ICAB	
C[C@H](Nc1nc2c(c(O)nc(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1)C(=O)O	20059818	PKPWMLVNGDMMBW-GXSJLCMTSA-N	437.840	0.814	0	40	ICAB	
CCOC(=O)c1c(NC(=O)CN(C)C[C@H](O)COC)sc(C(=O)OCCOC)c1C	72296490	PDZLBBQYXQSCGL-ZDUSSCGKSA-N	446.522	0.914	0	40	ICAB	
C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	72326741	OWEHGHUQRJSGTP-GTQRCTGISA-N	428.489	0.630	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cn1	1775972124	BMPUDUFLIYSJLV-UHFFFAOYSA-N	430.416	0.778	0	40	ICAB	
CNS(=O)(=O)c1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(OC)cc2)cc1	9466805	CKURVVGCOKKATF-UHFFFAOYSA-N	448.501	0.430	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1	13070981	BCXOLLAOJLGOMT-UHFFFAOYSA-N	448.457	0.204	0	40	ICAB	
O=C1COc2ccc(C(=O)COC(=O)CCNC3=NS(=O)(=O)c4ccccc43)cc2N1	13135150	FCZKRCZGOMIDBE-UHFFFAOYSA-N	443.437	0.872	0	40	ICAB	
Nc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n[nH]1	13638275	QJICGTQLIONDBY-UHFFFAOYSA-N	432.915	0.792	0	40	ICAB	
CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1	38828112	NABLJMNGJHZUGP-AWEZNQCLSA-N	426.433	0.629	0	40	ICAB	
CS(=O)(=O)N(CCCC(=O)N1CCC(C(N)=O)CC1)c1ccc2c(c1)OCCO2	223483259	OPVAKNFOMJGQMB-UHFFFAOYSA-N	425.507	0.728	0	40	ICAB	
CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc13	306122762	YQAUTKINOXBFCA-HGCHHYQCSA-N	433.501	0.646	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575423240	OSAIYFITFHKPQK-ZIAGYGMSSA-N	437.561	0.369	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)Cn2c(=O)cnc3ccccc32)c(=O)[nH]c1=O	14624484	KDPGLQAJZVVTIT-UHFFFAOYSA-N	442.476	0.308	0	40	ICAB	
COc1ccc(NC(=O)Cn2cnc3c(cnn3[C@@H]3CCS(=O)(=O)C3)c2=O)cc1OC	16849738	BJACRGQNEUPEDH-CYBMUJFWSA-N	447.473	0.609	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCC2(CC1)OCCO2	19821059	LEEYJXLGDBHSET-YJBOKZPZSA-N	445.559	0.782	0	40	ICAB	
CNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC	20033187	DNZSPVQDDCRGQI-UHFFFAOYSA-N	441.531	0.784	0	40	ICAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1C[C@@H]1CCCO1)OCO3	57642776	NJLOUKKWZXETGL-INIZCTEOSA-N	442.476	0.807	0	40	ICAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12	69440161	SLWBFMNMMYPYST-CYBMUJFWSA-N	431.449	0.671	0	40	ICAB	
COc1ccc2c(c1)O[C@@]1(CCC(=O)N([C@H](C)C(=O)N3CCN(C)CC3)CC1)NC2=O	72327484	LLHWLFPKMAYIFE-IVZQSRNASA-N	430.505	0.689	0	40	ICAB	
Cn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)cc1C(N)=O	89749964	PTBHRWSQPDLUOB-UHFFFAOYSA-N	442.504	0.577	0	40	ICAB	
O=C(OCn1nnc2ccccc2c1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	3256345	MCCCPQDRRJBZIN-UHFFFAOYSA-N	448.432	0.766	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)NCCC(=O)NC(C)(C)CO)cc1N(C)S(C)(=O)=O	8754092	VIBAPBKPRPADCY-UHFFFAOYSA-N	435.568	0.255	0	40	ICAB	
CC(C)[C@@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)N[C@@H](C)C(=O)O	8817421	DRZJBMUBFNUJCT-HWVNZTBJSA-N	444.481	0.113	0	40	ICAB	biogenic
Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)n(C)c1=O	8966014	PDQVQSXYKMMLRY-UHFFFAOYSA-N	448.365	0.672	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)O)cc1	12660351	YELXMXCHBJNWFW-HZPDHXFCSA-N	439.538	0.371	0	40	ICAB	biogenic
CC(C)C(=O)N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	19079545	UJEVTSZATDCNBN-LBPRGKRZSA-N	425.536	0.685	0	40	ICAB	
CC1(C)Cc2nc3c(cc2CO1)c(=O)n(CCO)c(=O)n3CC(=O)NCc1ccccc1	27826496	UBSIOHMYXZVCRH-UHFFFAOYSA-N	438.484	0.718	0	40	ICAB	
CC[C@]1(C)NC(=O)N(NC(=O)CN2CCC(NC(=O)CCc3ccccc3)CC2)C1=O	48366885	HMTJBHVKRYUQPC-QFIPXVFZSA-N	429.521	0.952	0	40	ICAB	
COc1ccc2[nH]c(C(=O)N3CCOC[C@](O)(CNC(=O)c4cnccn4)C3)cc2c1	585183490	CXQVWBMQQBQQKM-NRFANRHFSA-N	425.445	0.600	0	40	ICAB	
CNC(=O)[C@H]1CN(CC2(O)CCN(c3ccc(C)cc3)CC2)CCN(S(C)(=O)=O)C1	585283261	MOHHQXDTWNOOSV-SFHVURJKSA-N	438.594	0.266	0	40	ICAB	
CC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@](O)(COc3cc(C)cc(C)c3)C2)CC1	585287224	LBZMTVYQTPWZSY-DEOSSOPVSA-N	447.576	0.951	0	40	ICAB	
C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCn1c(=O)c(=O)[nH]c2ccccc21	604419030	MUHSLHFGMOTCKX-IGMHASDESA-N	434.452	0.916	0	40	ICAB	
CC(C)CNC(=O)[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)NCCOc2ccccc2C(=O)N1	643562765	ZZOSUMNWTOQBNT-MSOLQXFVSA-N	446.548	0.987	0	40	ICAB	
O=C(NCCCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1	9600516	FYWCWGBYTOYONZ-MRXNPFEDSA-N	437.543	0.960	0	40	ICAB	
Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)N2CCOCC2)n1C	15859234	AGLQEADJPVOCQQ-UHFFFAOYSA-N	428.518	0.982	0	40	ICAB	
CNC(=O)c1ccc(-c2ccc([C@@H]3CN(C(=O)CN4CCOCC4)CCO3)nc2)cn1	19693530	PLBCLFKBNLLJLV-FQEVSTJZSA-N	425.489	0.735	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@@](C)(c3ccco3)C2=O)CC1	23819643	PIMOJHZCSYRPLO-SFHVURJKSA-N	437.478	0.615	0	40	ICAB	
O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)C1=CC=CN2CCS(=O)(=O)N=C12	32741608	OLKWNXREIVBBLJ-KRWDZBQOSA-N	431.470	0.627	0	40	ICAB	
COc1ccc(-n2nnnc2SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1	35741586	NWCRBVKRQPLHFH-UHFFFAOYSA-N	447.565	0.822	0	40	ICAB	
O=C1C[C@@H](N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Br)cc1	100778491	RPBUMLLUEFBLPY-MRXNPFEDSA-N	426.311	0.708	0	40	ICAB	
COc1ccccc1CCn1c2c(c(=O)[nH]c1=O)[C@@](NC(C)=O)(C(F)(F)F)C(=O)N2	101341283	LZNIIFJCWLXUFP-KRWDZBQOSA-N	426.351	0.634	0	40	ICAB	
CN(CC(=O)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2)[C@@H]1CCS(=O)(=O)C1	247987751	KVBRGOZTMHIWQZ-HRCADAONSA-N	430.530	0.431	0	40	ICAB	
Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)c3ccc4[nH]cnc4c3)CC[C@]2(C)O)n(C)c1=O	257339696	ZCUVGXYEVFIUCL-BTYIYWSLSA-N	437.460	0.148	0	40	ICAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC(C(N)=O)CC2)C1	408713678	LIHTTYMUHWPVBT-AWEZNQCLSA-N	427.498	0.959	0	40	ICAB	
CCO[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5339360	GLYDYLAILWSXNS-RWLNFDPSSA-N	448.421	0.038	0	40	ICAB	
COc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(C(N)=O)cc2)c(=O)c3=O)cc1	8849234	YYMIOXPWLNBGBG-UHFFFAOYSA-N	436.428	0.303	0	40	ICAB	
CN(C)CCNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	10111594	SXUMFEDMWMTHOW-UHFFFAOYSA-N	425.292	0.735	0	40	ICAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc1	14067915	FOYAGBVXGMIOLV-UHFFFAOYSA-N	429.506	0.635	0	40	ICAB	
O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)N1	14183463	CKHLHCFYMMWJCB-CQSZACIVSA-N	444.879	0.523	0	40	ICAB	
Cc1ccc2cc(C)c3nn(CCNC(=O)CN[C@H]4CCS(=O)(=O)C4)c(=O)n3c2c1	19234284	FSYXRUYJQYFMQF-INIZCTEOSA-N	431.518	0.159	0	40	ICAB	
COCCn1c(N)c(C(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)c(=O)[nH]c1=O	29070538	UPXWEPBVKQBXNB-CYBMUJFWSA-N	427.465	0.222	0	40	ICAB	
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1S(=O)(=O)c1ccccc1S(C)(=O)=O	32906729	ZQDLIGZESAPZDS-LLVKDONJSA-N	430.529	0.877	0	40	ICAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NCC(=O)Nc1ccc(-n2cncn2)cc1	58289788	DYDJQGQLODNVFD-UHFFFAOYSA-N	430.446	0.292	0	40	ICAB	
CCN1CCN(CCCNC(=O)C(=O)Nc2cccc(C(=O)N3CCSCC3)c2)CC1	64764273	ITRVJNOTLAFLGU-UHFFFAOYSA-N	447.605	0.958	0	40	ICAB	
O=C([C@H]1CCCN(c2ccc(Cl)nn2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	80331961	XPTKVAPZJGRJEN-LSDHHAIUSA-N	427.958	0.678	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1S(=O)(=O)N1CCn2cnnc2C1	500106880	QELRMEGRBADRKA-UHFFFAOYSA-N	425.536	0.966	0	40	ICAB	
CN1CCO[C@H](CNC(=O)c2nc3c(o2)CCN(C(=O)c2ccc(N(C)C)cc2)C3)C1	585111676	FHLJLMGMRASRBO-QGZVFWFLSA-N	427.505	1.000	0	40	ICAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(S(C)(=O)=O)CC2	1549166816	IXXKFEPXNFXRJB-GOSISDBHSA-N	435.546	0.944	0	40	ICAB	
COc1ccc(F)c(CN2CCO[C@]3(CO[C@@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)c1	2056226290	ONLODIIHCFKFMR-MJGOQNOKSA-N	428.482	0.107	0	40	ICAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1nc2nccc(C)n2n1	9510134	UGPBMFNMWSCOLC-UHFFFAOYSA-N	448.461	0.487	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCNC(=O)C3)CC2)cc1	13690153	WOLBAOLLLDYSDS-UHFFFAOYSA-N	436.534	0.688	0	40	ICAB	
Cn1c(=O)c2nc(Br)n(CCS(=O)(=O)Oc3ccccc3)c2n(C)c1=O	16804182	LIXMBBDILMKQNL-UHFFFAOYSA-N	443.279	0.605	0	40	ICAB	
COc1nc(NCCN2CCOCC2)nc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1	100151312	PJYNPDPOXHGGJL-HOTGVXAUSA-N	427.509	0.410	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)c5nccn5C)C[C@@H]4C3)ncn2)n1	585617922	YXRWBOFJHCKCBR-HOTGVXAUSA-N	428.522	0.770	0	40	ICAB	
O=C(NCc1nnnn1-c1ccccc1)[C@@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1	673649528	MNTHVMBZWGFWEX-SFHVURJKSA-N	446.471	0.828	0	40	ICAB	
Cc1nc(N2CCOCC2)cc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)n1	1889139374	MFZBOGVHJFUZEH-UHFFFAOYSA-N	428.518	0.893	0	40	ICAB	
Cc1nc2ccccn2c1CN1CCO[C@]2(CO[C@@H](C(=O)N3CCC[C@H](C(N)=O)C3)C2)C1	2056226375	QAHVZCOAIBKKDO-GWJPWWOOSA-N	441.532	0.727	0	40	ICAB	
CCOC(=O)NC(=O)CSc1nnc(NC(=O)CSc2nc(N)cc(N)n2)s1	20102682	VMLAZHQAARUGOI-UHFFFAOYSA-N	444.524	0.588	0	40	ICAB	
CCc1c(Cl)nc(CS(C)(=O)=O)nc1NCCC(=O)N1CCN(C(C)=O)CC1	72307851	LXDIQRWDVRHWQV-UHFFFAOYSA-N	431.946	0.730	0	40	ICAB	
S=C(NCCN1CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1	225903380	WZVWUCZCVWZDSN-UHFFFAOYSA-N	435.598	0.922	0	40	ICAB	
COC(=O)COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1F	226687413	BCEPEIRLBYFXNU-INIZCTEOSA-N	430.454	0.389	0	40	ICAB	
COCCN1Cc2c(C(=O)N3CC[C@H](N(C)C)C3)cnn2-c2ccccc2S1(=O)=O	306141682	WDTBPLHYHUKCMZ-HNNXBMFYSA-N	433.534	0.799	0	40	ICAB	
COc1cc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)ccn1	2037977894	VPVKXLNEKGUUAT-UTJXIGIESA-N	432.433	0.243	0	40	ICAB	
CCOC(=O)C1=C(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)NC(=O)N[C@@H]1C	14640722	RYGDDHHITOHLSJ-CFMSYZGJSA-N	430.417	0.701	0	40	ICAB	
Cn1c(N)c(C(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c(=O)n(C)c1=O	15545994	ZBPGYDNBHFWOJE-KRWDZBQOSA-N	441.488	0.129	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)CC1	36625564	XGONBDUAQDWILY-LJQANCHMSA-N	433.486	0.809	0	40	ICAB	
O=C(NCCCO)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1	95461792	NXBNSEGHXNMDGD-UHFFFAOYSA-N	445.563	0.027	0	40	ICAB	
NC(=O)c1cc([C@@H]2CCCCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1	225554217	JLZXRXCJEXYILQ-SFHVURJKSA-N	447.517	0.897	0	40	ICAB	
O=c1c(Oc2ccc(F)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12	253498250	MGMIVTLGVTXTSA-JDCPMNFLSA-N	434.372	0.903	0	40	ICAB	
COCCNC(=O)N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O	514289320	PYJGQGHRPBPXPH-OKZBNKHCSA-N	446.470	0.901	0	40	ICAB	biogenic,in-vitro
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ccc(C)cn2)CCCCOC[C@H](O)[C@@H]1O	643913261	NTRKYRABVFPSCB-ACRUOGEOSA-N	437.537	0.618	0	40	ICAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)NCC(=O)O)CC2)C(C)C)cc1	2234936	VPQUDVLMVQVANX-SFHVURJKSA-N	439.534	0.737	0	40	ICAB	
COCCCN(C(=O)[C@H]1COc2ccccc2O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9516404	ZMHFACBCQNJZJS-MRXNPFEDSA-N	432.477	0.984	0	40	ICAB	
NC(=O)c1ccc(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1	9586641	VNIUDNDOIJWLSC-UHFFFAOYSA-N	430.442	0.396	0	40	ICAB	
COc1ccccc1C(=O)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC[C@H]1CCCO1	9910644	HMVURUQTYIYXIV-HIFRSBDPSA-N	435.502	0.623	0	40	ICAB	
COC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2cc(OC)ccc2OC)n(C)c1=O	10102327	GNHJQMMHIDSRAI-UHFFFAOYSA-N	429.433	0.629	0	40	ICAB	
COCCCN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	14252907	UZQSERPWIJUHCW-MRXNPFEDSA-N	444.488	0.926	0	40	ICAB	
CC[C@H](C)C(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(S(=O)(=O)N(C)C)CC3)C1	19499827	SIEZGDJXOXJINK-KBPBESRZSA-N	425.555	0.687	0	40	ICAB	
CCOc1ccc(-n2nnnc2CN2CCN(C(=O)CSc3nnnn3C)CC2)cc1	23134995	JAPQEZHNIMJZLX-UHFFFAOYSA-N	444.525	0.021	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)CCNC(=O)CCNC(=O)c2ccc(F)cc2F)C[C@@H](C)O1	29182031	CDECXZNQMRLALA-CHWSQXEVSA-N	433.477	0.640	0	40	ICAB	
O=C(CN1CCN(C(=O)CSCC(=O)N2CCOCC2)CC1)NCc1ccccc1	32904625	TUVGPUGXZYGPIJ-UHFFFAOYSA-N	434.562	0.039	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCC(=O)NCc2ccc(N3CCCCCC3)nc2)n(C)c1=O	48279580	MUDZNWQKCXDZBJ-UHFFFAOYSA-N	439.520	0.916	0	40	ICAB	
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c21	202903357	QKPKGDDHOGIEOO-QGKATXABSA-N	434.397	0.025	0	40	ICAB	biogenic,in-vitro
CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)c2ccccc2OCCNC1=O	643562126	FSEALZYCUOAMRC-LPHOPBHVSA-N	430.505	0.447	0	40	ICAB	
Cc1ccc(N2CC(N(C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)nn1	1888897908	MXUCTPVVNFVIRA-UHFFFAOYSA-N	431.518	0.767	0	40	ICAB	
COc1ccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2N)cc1OC	3343127	NPXDLXHRHWBBJZ-GFCCVEGCSA-N	441.535	0.414	0	40	ICAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)cc1	4163936	ZXYROMNDYCPJKL-YOEHRIQHSA-N	446.547	0.144	0	40	ICAB	
Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2ccccc2)n(C)c1=O	9518913	JBYOKLQVNDIXSG-UHFFFAOYSA-N	442.545	0.928	0	40	ICAB	
CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	9600428	IKOARPKQRQVVNL-INIZCTEOSA-N	446.957	0.261	0	40	ICAB	
O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1	12140286	PEZGLNAIVFEOMJ-INIZCTEOSA-N	437.543	0.960	0	40	ICAB	
CCCN(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1	13069307	ZGMMTECVDXSCHW-FOIQADDNSA-N	437.518	0.888	0	40	ICAB	
Cn1c(=O)oc2cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)ccc21	13536037	ULWIRJXJQXVCGU-UHFFFAOYSA-N	429.454	0.734	0	40	ICAB	
NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)Cc2ccccc2C1	97019801	KOKDDCZTDSIMNA-UHFFFAOYSA-N	425.514	0.892	0	40	ICAB	
O=c1ccc2ncc(=O)n3c2n1C[C]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1	1560404569	FWELZUAQPPESDB-UHFFFAOYSA-N	447.519	0.926	0	40	ICAB	
Cc1cc(C)nc(SCCn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)n1	1256235	CGLNPFCMEFEJCF-UHFFFAOYSA-N	431.522	0.469	0	40	ICAB	
O=c1n(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnn1-c1cccs1	10816686	GKQATYPGSLXPED-UHFFFAOYSA-N	437.503	0.590	0	40	ICAB	
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCCN3CCOCC3)C(=O)[C@@H]1C2	13729750	NVPQSGNWAQVOSQ-KRWDZBQOSA-N	446.504	0.231	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)CCN1C(=O)c2ccccc2C1=O)[C@@H]1CCS(=O)(=O)C1	14248503	DUJWICYLLXRWMN-ZIAGYGMSSA-N	436.486	0.640	0	40	ICAB	
CN(C(=O)c1ccc(OCCCN)cc1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257236173	HBBMCDJTKPGRPU-RYRKJORJSA-N	425.493	0.973	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccco2)cc1	9576409	NKBDHTOKDJVRCR-GOSISDBHSA-N	435.502	0.800	0	40	ICAB	
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O	12881109	KCGABCXZDOFBHR-PJHJGJPPSA-N	447.488	0.931	0	40	ICAB	biogenic
C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1ccc2c(c1)OCCO2	12993700	ZPTDMTHUFMLLMS-LBPRGKRZSA-N	433.442	0.826	0	40	ICAB	
CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CCOC)CC1	19973381	RMZUKIIBACZYNK-IBGZPJMESA-N	441.492	0.617	0	40	ICAB	
O=c1occ(CN2CCCCC2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	79481460	WMQUUWCNPXMUGY-QGZVFWFLSA-N	425.551	0.636	0	40	ICAB	
COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)c1	409291997	RSYLUHCCJVPJTB-BZLDKRAPSA-N	431.397	0.969	0	40	ICAB	
COc1cc([C@H](CC(=O)NCCS(N)(=O)=O)c2oc(C)cc(=O)c2O)ccc1O	524730430	IXMGEPKMSROZIN-LBPRGKRZSA-N	426.447	0.295	0	40	ICAB	biogenic
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2ncccn2)CC1	4039198	GXGXNDWVJSEHQZ-UHFFFAOYSA-N	430.538	0.538	0	40	ICAB	
Nn1c(Cc2ccccc2F)nnc1SCC(=O)N1CCN(c2ncccn2)CC1	8724171	FKFUNXAJMNSHMG-UHFFFAOYSA-N	428.497	0.953	0	40	ICAB	
CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)NCCc2ccc(F)cc2)c1=O	9507576	HGNIVGDHAXAITF-UHFFFAOYSA-N	433.484	0.337	0	40	ICAB	
COc1ccc(C(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2OC)cc1	9600543	UZBBVLAAKCTUDV-FQEVSTJZSA-N	441.484	0.977	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(C(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)no1	10807940	OGRXQXRVNQQPEY-HZPDHXFCSA-N	431.493	0.631	0	40	ICAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)NCCc2ccccc2)CC(=O)N3)CC1	12407613	BBPZSUTXQQRCGF-OAHLLOKOSA-N	438.488	0.256	0	40	ICAB	
Cc1csc(=O)n1CC(=O)OCC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C	16132650	BSZMMKAPSOBNGX-SNVBAGLBSA-N	425.488	0.387	0	40	ICAB	
CN(C)S(=O)(=O)N1CCCC[C@H]1c1cc(C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1	19743660	PZCLPBRZUFCUGD-LBPRGKRZSA-N	449.455	0.984	0	40	ICAB	
COC(=O)Cn1c(=O)c2c3c(sc2n(CCN2CCOCC2)c1=O)COC(C)(C)C3	20589597	TZQGIBGAMKNFAP-UHFFFAOYSA-N	437.518	0.581	0	40	ICAB	
Cc1ccccc1-n1nnnc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	22406010	QPOXHEQJLGLFLC-OAHLLOKOSA-N	436.563	0.394	0	40	ICAB	
COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21	22610462	GRVKOXKLWGMMDZ-GFCCVEGCSA-N	440.460	0.545	0	40	ICAB	
Cc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1	30592915	FSEBLFOWSMOTPB-QRVBRYPASA-N	438.594	0.971	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(-n3cncn3)ncn2)CC1	206910661	HEDAGQPNIZPKJY-UHFFFAOYSA-N	429.462	0.339	0	40	ICAB	
O=C(Nc1ccccc1NC(=O)N[C@H]1CCS(=O)(=O)C1)N[C@H]1CCS(=O)(=O)C1	575423098	YCIJPHRUMYFTHV-RYUDHWBXSA-N	430.508	0.304	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)C1=NO[C@@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1	585101138	IOIPZAGNTJNQLE-BZNIZROVSA-N	447.439	0.914	0	40	ICAB	
COCCCNC(=O)C1CCN(C(=O)N[C@H]2CCCN(CCN3CCOCC3)C2)CC1	1687426933	SNOMXDVIFCIULL-FQEVSTJZSA-N	439.601	0.357	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	16179695	JAINVLWYTLEJAP-UHFFFAOYSA-N	437.485	0.205	0	40	ICAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)NCc1ccc(S(N)(=O)=O)cc1	38488435	AIPGAALZDPCPGH-HNNXBMFYSA-N	440.547	0.366	0	40	ICAB	
Cc1nc(C)c(-c2ccc(=O)n(CCNC(=O)C3CCN(S(C)(=O)=O)CC3)n2)s1	49030781	KNVMEVBRAGLUMO-UHFFFAOYSA-N	439.563	0.771	0	40	ICAB	
COCCNC(=O)CN1CCN(Cc2nnc(-c3ccc(Br)o3)o2)CC1	89414614	KNFJJHDAQXSILC-UHFFFAOYSA-N	428.287	0.972	0	40	ICAB	
CC(=O)Nc1nnc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1	223261465	KHWWLVWTESUCRR-UHFFFAOYSA-N	425.492	0.732	0	40	ICAB	
Cn1c(N2C[C@@H]3CN(c4ccc5nnc(C(F)(F)F)n5n4)C[C@H]3C2)cc(=O)n(C)c1=O	1888888069	MEWPGQADZSABIB-QWRGUYRKSA-N	436.398	0.113	0	40	ICAB	
Cc1nc2ccccn2c1CN1CCO[C@]2(CO[C@@H](C(=O)N3CCC[C@@H](C(N)=O)C3)C2)C1	2056226373	QAHVZCOAIBKKDO-BOCKYXSRSA-N	441.532	0.727	0	40	ICAB	
CN(C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)[C@@H]1CCS(=O)(=O)C1	9076817	QOFPXEKEQXTXRP-MRXNPFEDSA-N	437.518	0.711	0	40	ICAB	
Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CCn2c(nnc2C(F)(F)F)C1	95474396	BTJMWULRIKCONF-UHFFFAOYSA-N	428.415	0.549	0	40	ICAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)C[C@]2(CCN(C(=O)c4ccn(C)n4)C2)C3)cc1	306140855	VFKIACNEPPUDSG-JOCHJYFZSA-N	436.472	0.284	0	40	ICAB	
O=C(NCc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1)C(=O)Nc1ccc(F)cc1	409185379	KZPUUJVWPRNJLF-MHWRWJLKSA-N	428.445	0.749	0	40	ICAB	
COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCC(N3CC(=O)N(C)C3=O)CC2)c1	824186838	WQUACLAQTWFJRX-UHFFFAOYSA-N	425.463	0.529	0	40	ICAB	
Cc1c(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCOCc3ccccc32)cnn1C	2037972637	NPDLKLLTXHQTDP-SSGKUCQKSA-N	449.548	0.506	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	10385847	ZQXWRBDGXRBLKD-IRXDYDNUSA-N	448.476	0.193	0	40	ICAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccco1	12677666	XWAKBFNEQPUJMI-UHFFFAOYSA-N	449.485	0.704	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)[C@H]1CCS(=O)(=O)C1	16695341	HBPVOPCEKIEUOW-WMLDXEAASA-N	432.502	0.666	0	40	ICAB	
O=C(NCCN1CCOCC1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1	19831340	DHTPTJVLNVFGFL-SFHVURJKSA-N	444.532	0.489	0	40	ICAB	
CCc1n[nH]c(S(=O)(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1C(=O)OC	48991642	RPWPEONEHFWLCN-UHFFFAOYSA-N	427.527	0.078	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	223063515	CNUZRCXAPMNOAO-UHFFFAOYSA-N	439.559	0.851	0	40	ICAB	
Cn1ccnc1S(=O)(=O)C1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1	585322340	HRRUKOHJMANLMN-UHFFFAOYSA-N	429.502	0.985	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCC(C)C)cc1	4357227	MTOUBMHGLUAFAV-KRWDZBQOSA-N	427.523	0.711	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)cc1	9489771	UPQMFLQLEDSUPC-GOSISDBHSA-N	448.501	0.260	0	40	ICAB	
COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1-n1cnnn1	12371427	RIQJMJMBEBHBMT-UHFFFAOYSA-N	432.418	0.286	0	40	ICAB	biogenic,in-vitro
C[C@@H](OC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccc(N2CCOCC2)cc1	12522041	PENLWUSZNOOPME-PBHICJAKSA-N	425.507	0.817	0	40	ICAB	
O=C(NC1CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1)c1ccccc1	12728816	KPSIQXLYSCPRCZ-KRWDZBQOSA-N	446.529	0.573	0	40	ICAB	
COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)C2=O)c1	12896711	BGRGHOJGSZZLGA-OAQYLSRUSA-N	440.412	0.652	0	40	ICAB	
O=C(NCCN1CCOCC1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3	13624208	AEIOHSPVNBZTSU-WGQQHEPDSA-N	427.457	0.150	0	40	ICAB	
O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)NC(N2CCN(c3ccccn3)CC2)=N1	14607061	VJNZDUAZGPSYNT-INIZCTEOSA-N	436.472	0.858	0	40	ICAB	
CS(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)Cc4ccccc4F)C3)[nH]c2=O)C1	19573056	DMOCYNKEVOWYEE-CQSZACIVSA-N	434.493	0.785	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1	20154237	RJASVEPWRFIINJ-UHFFFAOYSA-N	440.909	0.742	0	40	ICAB	
COCCCN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	20548984	NUZGAAJRLNCEEO-BCEDRHLLSA-N	434.880	0.362	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)CCC3=O)CC2)c1	24077745	BMCCJHRWEYXWPJ-UHFFFAOYSA-N	439.490	0.076	0	40	ICAB	
NC(=O)N1c2ccccc2C[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc21	35644051	CMBFCYCIYDPVRG-XUBKROCYSA-N	430.413	0.409	0	40	ICAB	
Cn1ccc(NC(=O)N2CC(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)n1	79059558	LTHHUGIPLAAWPQ-UHFFFAOYSA-N	428.515	0.519	0	40	ICAB	
CN(CC(=O)N1[C@H]2CC[C@H]1c1cnc(N3CCOCC3)nc1C2)[C@H]1CCS(=O)(=O)C1	247960664	FDGNEEOHZCRKOL-MPGHIAIKSA-N	435.550	0.020	0	40	ICAB	
CC(C)(CNC(=O)C1(N2CCOCC2)CCC1)CNC(=O)C1(N2CCOCC2)CCC1	538835326	VNIDARFILDWHDO-UHFFFAOYSA-N	436.597	0.755	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCc2ccc3c(c2)OCCCO3)C1	585288914	AOLFSYJUIDVDEA-RTWAWAEBSA-N	434.514	0.734	0	40	ICAB	
COc1ccc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)cc1	2037977846	OZEOQQKDGSCYRR-XYVMCAHJSA-N	431.445	0.848	0	40	ICAB	
CC1=NN(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3nccnc3N)cc2)CC1	5461028	VZRFUBRSILKDOE-UHFFFAOYSA-N	431.478	0.511	0	40	ICAB	
O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N1CCN(c2ncccn2)CC1	9494145	QTHUKBFFBGNNCX-GOSISDBHSA-N	433.472	0.770	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1	10661212	JCWIVCMCPHMPRV-UHFFFAOYSA-N	431.474	0.604	0	40	ICAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)CC1	11997407	VIMHWLCEHFZRFW-UHFFFAOYSA-N	431.492	0.216	0	40	ICAB	
COCCN1C[C@@H](C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)CC1=O	19593338	WHFRVLBJEMDRJC-INIZCTEOSA-N	429.473	0.934	0	40	ICAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCOCC1	19593902	JNODVJRCTVHQGO-SFHVURJKSA-N	428.449	0.354	0	40	ICAB	
COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)N3CCCC3)Cc3cn(C)nc32)cc1	19701519	DXNGHXDAUCZFOI-SFHVURJKSA-N	433.534	0.985	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)cc1	101361112	QNSWCCCHTNXZTQ-KYFSNAEOSA-N	429.381	0.877	0	40	ICAB	
Cn1c(=O)c2c(nc(NC[C@@H](O)CO)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O	8916477	AHRDUVNVDNGXEQ-SNVBAGLBSA-N	428.276	0.554	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3)CC2)cc1C(N)=O	12981429	AZTNVVNALARSPN-UHFFFAOYSA-N	434.518	0.720	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc(Cl)c(C)n3)[C@H]2SC1	17096174	BTAQSOQQKIACOU-SWLSCSKDSA-N	428.854	0.147	0	40	ICAB	
O=C(CSc1nnnn1C[C@@H]1CCCO1)NC[C@@H]1CN(Cc2ccccc2)CCO1	22132016	BJGUVZWQBBKHTQ-ZWKOTPCHSA-N	432.550	0.961	0	40	ICAB	
CC(C)(C)NC(=O)CN1CCCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1	22803711	CEUMCEKBECDZGG-UHFFFAOYSA-N	433.509	0.986	0	40	ICAB	
COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C(N)=O)cc2)N2CCOCC2)cc1	23107568	KALRBZFHDKBZQG-LJQANCHMSA-N	426.473	0.922	0	40	ICAB	
COc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cc1	48324622	FTHBNJXYIKBOJP-QGZVFWFLSA-N	437.456	0.884	0	40	ICAB	
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2	253375179	OTQMMLRWYGRTPG-ARGWCVDVSA-N	434.518	0.243	0	40	ICAB	
CC(=O)N1CCN(C[C@]2(O)CCN(CC3(O)CCN(c4cccc(F)c4)CC3)C2)CC1	257231100	GFFZUKOEOUWREF-HSZRJFAPSA-N	434.556	0.758	0	40	ICAB	
C[C@]1(O)COC2(CCN(C(=O)c3ccc(CCN)cc3)CC2)C[C@@H]1NS(C)(=O)=O	257284271	PBZUJRPULLMWIQ-HKUYNNGSSA-N	425.551	0.252	0	40	ICAB	
COC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1)C(C)C	12659134	IMIDYOIXFVGFJC-HZPDHXFCSA-N	441.554	0.219	0	40	ICAB	biogenic
CN1CCN([C@H](CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2cccn2C)CC1	21153209	NBZIAWJTQTZDTB-HXUWFJFHSA-N	433.578	0.994	0	40	ICAB	
CN(C)[C@H](CNS(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C)c1ccccc1Cl	58305134	YLRWNYDETPMJSD-OAHLLOKOSA-N	437.909	0.856	0	40	ICAB	
CCc1cc(N2CCOCC2)nc(C2CCN(C(=O)CN3CCC(C(N)=O)CC3)CC2)n1	72337235	FLSXYVXFVPUMNV-UHFFFAOYSA-N	444.580	0.779	0	40	ICAB	
Cc1ccc(=O)n(CC(=O)N2CCN(C)[C@H](C(=O)NCCOc3ccccc3C)C2)n1	257332017	XVJNKFRLGRTESF-SFHVURJKSA-N	427.505	0.198	0	40	ICAB	
Cc1ccccc1CN1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(=O)C(C)C	2332242236	UPDZPTCQFLNGNW-FHWLQOOXSA-N	436.578	0.470	0	40	ICAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC(N)=O)CC2)c1	8745096	RKHCJMSHBGXEIZ-LBPRGKRZSA-N	425.463	0.417	0	40	ICAB	
CCCn1c(N)c(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(=O)[nH]c1=O	9168700	LXZLNIFRZGSGQX-UHFFFAOYSA-N	430.339	0.135	0	40	ICAB	
NS(=O)(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1	9544686	FCFUGHUGZMDCMO-UHFFFAOYSA-N	441.487	0.412	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(-n3cnnn3)c2)c(=O)[nH]c1=O	14624537	AKVBIQJCGXRHQV-UHFFFAOYSA-N	428.453	0.188	0	40	ICAB	
O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)NC1CCN(Cc2ccccc2)CC1	23290443	LNCRQDYHDFCWIV-OAQYLSRUSA-N	434.606	0.572	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(C(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)cc1	30583672	VGCMVSMSRMMVPI-OAHLLOKOSA-N	433.552	0.155	0	40	ICAB	
CN1CCN(C(=O)[C@H]2CN(C(=O)Cn3cnc4ccccc4c3=O)c3ccccc3O2)CC1	32936582	OTYQDJUMZSKGFT-OAQYLSRUSA-N	447.495	0.965	0	40	ICAB	
Cn1cnnc1S(=O)(=O)C1CCN(C(=O)CCc2ccc(S(C)(=O)=O)cc2)CC1	96104196	AEBSMRVUWPPDIN-UHFFFAOYSA-N	440.547	0.616	0	40	ICAB	
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(C)cc1	12232320	XETWDFSVTLAJLW-OAHLLOKOSA-N	431.493	0.630	0	40	ICAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c(=O)n(C)c1=O	13134877	DCWGQVOAXNOMDN-CYBMUJFWSA-N	446.460	0.153	0	40	ICAB	
O=c1ccc(-c2cccs2)nn1C[C@H]1CCCN1S(=O)(=O)[C@@H]1CCS(=O)(=O)C1	13266499	MFDYFXZEBNTNDI-ZIAGYGMSSA-N	443.572	0.953	0	40	ICAB	
COc1cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc(Br)c1O	16044071	UYXIRSWMMLWCOZ-JTQLQIEISA-N	436.280	0.966	0	40	ICAB	
COc1ccccc1OC[C@@H](O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C	17440301	GFPKNFGIIHGJCP-VIFPVBQESA-N	425.239	0.634	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	20031463	HSQSOWNLHSJPIA-ZDUSSCGKSA-N	441.531	0.716	0	40	ICAB	
COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	20548986	NUZGAAJRLNCEEO-NCLAMWEWSA-N	434.880	0.362	0	40	ICAB	
O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@@H](O)[C@H]1O	29548527	IKIIZLYTISPENI-NJYSJTHYSA-N	446.364	0.142	0	40	ICAB	
C[C@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1	35644801	PBTXSZZKPHBHMA-JOJKNABOSA-N	430.409	0.457	0	40	ICAB	
CN1CCN([C@@H](CNC(=O)C2CCN(S(C)(=O)=O)CC2)c2ccc(F)cc2)CC1	38631011	NUXGJHCAZZJJDV-IBGZPJMESA-N	426.558	0.902	0	40	ICAB	
COC(=O)CN(C)CCNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1	89639074	YJOITINLPQWZMU-MRXNPFEDSA-N	431.580	0.616	0	40	ICAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1	222969390	HDLGUBFQMRDILH-YJBOKZPZSA-N	441.550	0.599	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(C)c1=O	9672231	FIZJYMCYZMVMDE-OAHLLOKOSA-N	439.472	0.959	0	40	ICAB	
COCC(=O)N[C@@H](C)C(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	12847516	HOPCNWSOCVORIS-ZDUSSCGKSA-N	446.426	0.819	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)CC(=O)NCc3ccco3)CC2)cc1	13061251	PCCOKOMSCHMPBU-UHFFFAOYSA-N	448.545	0.669	0	40	ICAB	
Cn1c(N)c(C(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c(=O)n(C)c1=O	15545995	ZBPGYDNBHFWOJE-QGZVFWFLSA-N	441.488	0.129	0	40	ICAB	
COc1ccc2c(c1)O[C@@]1(CCC(=O)N(CC(=O)N3CCN(C)CC3)CC1)CNC2=O	19589741	SFYDGJRDLBIJKX-JOCHJYFZSA-N	430.505	0.343	0	40	ICAB	
CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1	22697694	JCBUEHOBDBIEGI-UHFFFAOYSA-N	436.578	0.549	0	40	ICAB	
C[C@@H](OC(=O)CN(C)S(=O)(=O)c1cccnc1)C(=O)NC(=O)NCc1ccccc1	32922088	MYROMYDXIGAEKN-CQSZACIVSA-N	434.474	0.660	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	36384373	PXNBDARIDKCYNC-KBPBESRZSA-N	441.506	0.445	0	40	ICAB	
COCC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1	40151652	CDUGFKJCUYZBAM-MRXNPFEDSA-N	425.507	0.075	0	40	ICAB	
CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	58179390	QOVJIBUEXAHBJC-JOCHJYFZSA-N	442.516	0.190	0	40	ICAB	
C[C@@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1)C(N)=O	3840051	TXDXQAOVRJYWHB-HKSFMPNISA-N	446.382	0.117	0	40	ICAB	biogenic,in-vitro
COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2[C@@H]2CCS(=O)(=O)C2)cc1	9210083	DQGVPSCCSJGLQU-CYBMUJFWSA-N	443.485	0.722	0	40	ICAB	
COC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CC1	10542182	LOAYIQWDKQBJRL-UHFFFAOYSA-N	426.491	0.741	0	40	ICAB	
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1	15707610	IWTLJQTUHWPURH-SCTDSRPQSA-N	445.589	0.408	0	40	ICAB	biogenic,in-vitro
NC(=O)C1CCN(C(=O)CN2C(=O)N3CCCN=C3c3cnn(-c4ccccc4)c32)CC1	19374473	WRVWNZUXLMHEDB-UHFFFAOYSA-N	435.488	0.989	0	40	ICAB	
CNC(=O)C1CCN(C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)OCc2ccccc2)CC1	36394760	ASWZMJJUQBPFJT-QGZVFWFLSA-N	439.534	0.701	0	40	ICAB	
COc1ccccc1NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	101169371	ZLYTWGODQDNTCZ-GBESFXJTSA-N	439.417	0.992	0	40	ICAB	
CN(C)S(=O)(=O)N1CC[C@H](c2ccc3c(=O)n(C)c(=O)n(Cc4ccccc4)c3n2)C1	257280361	OKNUVOQSJPNBQA-INIZCTEOSA-N	443.529	0.739	0	40	ICAB	
Cn1c(=O)oc2ccc(S(=O)(=O)N3CC(n4nc(-c5ccncc5)ccc4=O)C3)cc21	1775973381	ACMRWTDWQJBTDO-UHFFFAOYSA-N	439.453	0.996	0	40	ICAB	
Cc1ccnn1CCC(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977874	SNVOCKQHBDPESK-KJWYOANISA-N	433.465	0.120	0	40	ICAB	
O=C(CO)Oc1ccc(-c2coc3cc(OC(=O)CO)c(OC(=O)CO)cc3c2=O)cc1	2061000002	NMAQKPUXQGCYMO-UHFFFAOYSA-N	444.348	0.153	0	40	ICAB	
CC(=O)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](CNC(=O)C(F)(F)F)O1	5574431	KMKLIKYVQZRGBT-QEYWKRMJSA-N	438.277	0.322	0	40	ICAB	
CCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2OCC)c(=O)[nH]c1=O	8884397	XCYMUBCXGYXUCY-UHFFFAOYSA-N	432.433	0.083	0	40	ICAB	
O=C(Cn1nc2c(cc1=O)CCCC2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9223753	UICMNVYPCCDALI-UHFFFAOYSA-N	432.502	0.782	0	40	ICAB	
COC(=O)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C	10367843	KFHAPPZNBAGZMU-UHFFFAOYSA-N	430.852	0.967	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(c2ccccc2O)CC1	21334304	YTHBRSOHADGOJA-UHFFFAOYSA-N	427.505	0.902	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	30865108	KKYQLNRDAFFNLO-KRWDZBQOSA-N	438.550	0.578	0	40	ICAB	
Cc1c(C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cnn1C(C)(C)C	32932559	MHUPJSYRZFBJEK-UHFFFAOYSA-N	436.538	0.531	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3CCOCC3)CC2)o1	40154142	GDYVHCVJSRBZLT-CQSZACIVSA-N	429.495	0.010	0	40	ICAB	
COCCNC(=O)CN1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(C)ccc1O2	72394461	MEWMPFQRQVDUPO-UHFFFAOYSA-N	425.551	0.746	0	40	ICAB	
CN(C)c1nc([C@H]2CCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)C2)cc(=O)[nH]1	72395219	OPIBXMSYHJNIEF-HNNXBMFYSA-N	431.518	0.788	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(Cc5ccncc5)C(=O)[C@H]24)O3)CC1	101442882	KSBITQWQWJKHLN-QLDGJZPUSA-N	426.473	0.664	0	40	ICAB	
Cn1nccc1C(=O)N1C[C@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)[C@@H]2C1	306127080	FOCRETLWEZQKIV-IAGOWNOFSA-N	440.485	0.687	0	40	ICAB	
Cn1cnc(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc3cccc2c3)c1	2037972665	VQPKFVVQVZXNPZ-SSGKUCQKSA-N	449.548	0.840	0	40	ICAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ncccc3F)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242164	MNXWGJYHMYMWCV-BXWFABGCSA-N	446.527	0.608	0	40	ICAB	
C[C@@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	8705052	MKOMKDUTNRNTEC-DGCLKSJQSA-N	427.527	0.848	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1	9253937	XHJGTNDZJRIASO-UHFFFAOYSA-N	430.442	0.086	0	40	ICAB	
Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccccc3)nc2n(C)c1=O	9277923	WTFXSMLYRUUNKR-UHFFFAOYSA-N	427.486	0.645	0	40	ICAB	
COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccccc2)cc1	9600293	SKHKZIIDNZKQCX-LJQANCHMSA-N	447.513	0.517	0	40	ICAB	
O=C(COc1ccc(-n2cnnn2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9662393	FHORVXSQWROFDO-UHFFFAOYSA-N	444.473	0.701	0	40	ICAB	
CN1c2ncccc2C(=O)N[C@H]1c1ccc(NC(=O)CN2CCN(CC(N)=O)CC2)cc1	19590936	ZGLTVOUFICMITJ-HXUWFJFHSA-N	437.504	0.001	0	40	ICAB	
O=C(CC[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCCN1CCCC1=O	32070681	MBCCZOFUTIAQSN-HNNXBMFYSA-N	430.461	0.949	0	40	ICAB	
Cc1cc(C)n(-c2ccc(CNC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)cn2)n1	48290665	YUUZTKCVDAMEBG-MRXNPFEDSA-N	444.517	0.666	0	40	ICAB	
CCCN1CCN(C(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1	72326432	VDZHJEUVAALOOD-OPAMFIHVSA-N	428.537	0.888	0	40	ICAB	
C[C@@H]1CN(c2nccn3cnnc23)C[C@@H]1C(=O)N1CCCN(CC(=O)N2CCCC2)CC1	84714231	WKCSJCWATKADLL-MSOLQXFVSA-N	440.552	0.353	0	40	ICAB	
CN(C)C(=O)CN1Cc2c(C(=O)N3CCC(O)CC3)ncn2-c2ccccc2S1(=O)=O	96147540	YVNJLAWNLSPNSP-UHFFFAOYSA-N	447.517	0.062	0	40	ICAB	
Cn1ccc(C(=O)N2CCC3(C/C=C/C[C@H]4COCC[C@H]4NC(=O)CNC3=O)CC2)n1	257268949	MNXCKHSNQRIGCW-VDJRXERYSA-N	429.521	0.630	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCCN(C)C)cc1	4569402	XVKBHSSMGRXZFR-HNNXBMFYSA-N	426.539	0.032	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccnc2)cc1	8684972	YMWVHDAGCZATDU-SFHVURJKSA-N	432.502	0.560	0	40	ICAB	
Cc1c(OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)ccc2c3c(c(=O)oc12)CCC3	11866823	LXTPCZLWHLPCAR-HNNXBMFYSA-N	431.445	0.987	0	40	ICAB	biogenic
CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	13038974	JIHJOGVOAMAHDG-QGZVFWFLSA-N	443.591	0.249	0	40	ICAB	
CN(C)c1cc(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)nc(-c2ccccn2)n1	19584287	FZVLPGPNYOFWKZ-UHFFFAOYSA-N	432.550	0.935	0	40	ICAB	
Cn1cc(S(=O)(=O)N2Cc3cn(C)nc3[C@H](C(=O)NCc3ccccc3F)C2)cn1	19701504	YWVFLAJPDNCDPN-MRXNPFEDSA-N	432.481	0.897	0	40	ICAB	
O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)C12CC3CC(CC(C3)C1)C2	245241483	FRAFPDLFQRAJKO-SZKVSTDJSA-N	429.477	0.593	0	40	ICAB	
C[C@@]1(O)CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)C[C@H]1n1ccc(O)nc1=O	257236267	HBKNVIRXFLPDKH-JLTOFOAXSA-N	447.492	0.118	0	40	ICAB	
O=C(O)CC1(CC(=O)N[C@@H]2CC[C@@H](n3cc(F)c(O)nc3=O)[C@@H](O)[C@@H]2O)CCCC1	257272781	NDVSRRPGKPSGEY-CZPYZCIJSA-N	427.429	0.055	0	40	ICAB	
CCCN(CCC)S(=O)(=O)N1CCN(C(=O)C2(S(C)(=O)=O)CCOCC2)CC1	506933245	VQTCIIXXUJPMKD-UHFFFAOYSA-N	439.600	0.091	0	40	ICAB	
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc13	605693317	YQAUTKINOXBFCA-IOHFZBDTSA-N	433.501	0.646	0	40	ICAB	
CC(C)c1cc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)n(C)n1	2037977840	OIGGTXITNQABEH-XYVMCAHJSA-N	447.492	0.696	0	40	ICAB	
CCN(C(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	4565682	CCNRBHFAXXRYLT-YRXWBPOGSA-N	447.437	0.102	0	40	ICAB	
C[C@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	8705051	MKOMKDUTNRNTEC-WCQYABFASA-N	427.527	0.848	0	40	ICAB	
C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O	12885825	XZQUEDHAINZOCF-KKXDTOCCSA-N	425.441	0.434	0	40	ICAB	biogenic
CC(C)Cc1nc(SCC(=O)N2C[C@H](C)O[C@H](C)C2)c2c(=O)n(C)c(=O)n(C)c2n1	13374633	CRKKUGBHCBGSLJ-BETUJISGSA-N	435.550	0.954	0	40	ICAB	
O=C(CCn1nnc2ccccc2c1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	25345631	BLVXMFIUUAVMSZ-UHFFFAOYSA-N	441.513	0.856	0	40	ICAB	
CCN1C(=O)C[C@@H](N2CCC(C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)C1=O	101050533	NBILNRQVCMTMKW-GOSISDBHSA-N	442.582	0.135	0	40	ICAB	
CC(=O)Nc1nnc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1	225286835	GDYBLVBSZUBHBK-UHFFFAOYSA-N	431.521	0.192	0	40	ICAB	
COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	409292013	RSYLUHCCJVPJTB-PZTGFMGMSA-N	431.397	0.969	0	40	ICAB	
Cc1cc(=O)c(OCC(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)cn1C	524733351	JWEGZABETKPXHJ-UHFFFAOYSA-N	426.539	0.338	0	40	ICAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(Br)cc1	575425526	ZNNWMMLQXHHJNL-NEPJUHHUSA-N	441.325	0.639	0	40	ICAB	
CNC(=O)[C@@H]1CN(CC2(O)CCN(c3ccc(C)cc3)CC2)CCN(S(C)(=O)=O)C1	585283259	MOHHQXDTWNOOSV-GOSISDBHSA-N	438.594	0.266	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CC(c3[nH]nc4ncccc34)C2)C1	585291348	NXTPDUCOAIBMOU-XLIONFOSSA-N	429.502	0.154	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN2C(=O)OC3(CCN(C(=O)C4CC4)CC3)[C@@H]2C1	1549161362	KMAZTDZUVNWTSK-HNNXBMFYSA-N	438.506	0.888	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)cc1	2645355	LFXGDTSSUVDWIL-UHFFFAOYSA-N	442.497	0.531	0	40	ICAB	
Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccc(I)cc2)n(C)c1=O	4112915	NJCLLDZJXLJECF-UHFFFAOYSA-N	437.197	0.717	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCO)c(C)c1	4554180	VZURTPGVHRJAFA-QGZVFWFLSA-N	425.551	0.770	0	40	ICAB	
O=C(NCc1ccncc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	9489782	KUWRWKCKBIKYHY-KRWDZBQOSA-N	436.465	0.390	0	40	ICAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1	13085493	ACMRTDRRDISWIW-KRWDZBQOSA-N	441.550	0.681	0	40	ICAB	
COc1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1S(=O)(=O)N1CCOCC1	13116268	MSNSJCGYGFSLAZ-UHFFFAOYSA-N	432.462	0.715	0	40	ICAB	
CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	20032342	NFEBIFAQDGFZIJ-UHFFFAOYSA-N	441.531	0.716	0	40	ICAB	
CCOc1ccc(N([C@@H](C)C(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1	22934846	IROMEZYMEKBOPD-KRWDZBQOSA-N	426.583	0.994	0	40	ICAB	
COc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1S(=O)(=O)N(C)C	32966992	USFPAFGEGJFRKK-INIZCTEOSA-N	425.507	0.409	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	50043866	ZPYIPTZBCBWIOO-DLBZAZTESA-N	434.493	0.666	0	40	ICAB	
CS(=O)(=O)c1ccc(NCc2cccc(CS(N)(=O)=O)c2)c(S(C)(=O)=O)c1	58247277	JXCXDBPFOGDEFM-UHFFFAOYSA-N	432.545	0.894	0	40	ICAB	
Cc1cc(NC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)n([C@@H]2CCS(=O)(=O)C2)n1	72403745	ZZCCJUFHQSTFJG-CYBMUJFWSA-N	431.474	0.914	0	40	ICAB	
CC(=O)OC[C@@]1(CC(=O)N2CCOCC2)CCCN1C(=O)[C@H]1COc2ccccc2O1	643587178	XYEVIPDODLRJGE-KNQAVFIVSA-N	432.473	1.000	0	40	ICAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccncc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242027	QWBGKPVBBITPAA-FHWLQOOXSA-N	428.537	0.469	0	40	ICAB	
CCOC(=O)C(C(=O)OCC)c1nc(OC)nc(C(C(=O)OCC)C(=O)OCC)n1	8453945	PDIVUYHLPUBJRY-UHFFFAOYSA-N	427.410	0.300	0	40	ICAB	
COc1ccc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1S(N)(=O)=O	13134440	CVJIHTYJPYDKIB-UHFFFAOYSA-N	436.475	0.755	0	40	ICAB	
C[C@H](OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC(N)=O	15634960	YRUMLKRDRXAYQK-LNSITVRQSA-N	441.506	0.235	0	40	ICAB	
NS(=O)(=O)c1ccc(OCCN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1	27355875	RKRKKBWCTKQIIM-FQEVSTJZSA-N	447.513	0.697	0	40	ICAB	
O=C(CN1CCN(c2ncccn2)CC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	57281366	RHPXASDQULWYLX-IBGZPJMESA-N	429.546	0.815	0	40	ICAB	
CN(C)C(=O)c1nnn(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1	71000197	XSKIMGKCFUSDHL-UHFFFAOYSA-N	443.489	0.867	0	40	ICAB	
Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)Cn3nc(-c4ccco4)ccc3=O)n2)n1	77100069	ZWJOPGZKYFJTEW-UHFFFAOYSA-N	435.444	0.679	0	40	ICAB	
CCCNC(=O)OCC1=C(COC(=O)NCCC)[C@H]2O[C@H]1C(C(=O)OC)=C2C(=O)OC	104204724	UCMKJPUXYKNEIL-HZPDHXFCSA-N	440.449	0.979	0	40	ICAB	
Cn1c(O)nc(N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1=O	1775967081	DSZJQQMVWBXMMP-UHFFFAOYSA-N	429.296	0.759	0	40	ICAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)[C@@H]1CCCO1	5852502	LTYMTOFDLPHYPL-SFHVURJKSA-N	425.507	0.662	0	40	ICAB	
CC(C)C[C@H](NC(=O)Cn1c(O)nc2ccccc2c1=O)C(=O)N[C@H](C(=O)O)C(C)C	8972233	MKRQIDMKTSODAP-RDJZCZTQSA-N	432.477	0.858	0	40	ICAB	biogenic
O=C(CN1CCN(CC(=O)N2CCCC2)CC1)NCc1ccccc1CN1CCOCC1	23288245	HVUBHTWTEZKACW-UHFFFAOYSA-N	443.592	0.375	0	40	ICAB	
Cc1cc(C)cc(C(=O)NCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1	32769593	RYCZOCILYJEAGZ-UHFFFAOYSA-N	448.545	0.823	0	40	ICAB	
COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1	575615679	GAQHLMHGWRRWKV-OAHLLOKOSA-N	446.547	0.412	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc1	8747151	CNHPSGHBFUOFLV-UHFFFAOYSA-N	430.533	0.710	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)cc1C	9489749	RAZQCEOUKYGIII-GOSISDBHSA-N	448.501	0.178	0	40	ICAB	
COc1cc(OC)cc(-c2nnc(S/C(=C/C3C(=O)NC(=O)NC3=O)C(=O)O)o2)c1	408631660	GCWWVWNCQGFWPU-IZZDOVSWSA-N	434.386	0.797	0	40	ICAB	
COCCCN1C(=O)[C@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	8970818	NUZGAAJRLNCEEO-XCGRYBKZSA-N	434.880	0.362	0	40	ICAB	
O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	9666479	QEQDQQNCVSXJJO-VLIAUNLRSA-N	433.486	0.394	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1	12645270	PESIRJXPXHDMNL-BETUJISGSA-N	427.479	0.102	0	40	ICAB	
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCC(C(N)=O)CC1	13728196	QUQUZFMAZITBFS-UHFFFAOYSA-N	445.519	0.038	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CCCN2C(=O)CS/C2=C\C(=O)OC)c1	62580554	ABYFVUMTGZZGHK-BOPFTXTBSA-N	443.547	0.859	0	40	ICAB	
CCOC(=O)[C@@H]1CN(c2ncccn2)C[C@H]2CN(C(=O)c3ccnc(F)c3)CCN2C1	585108143	BSFUZRSYBJZOAB-DLBZAZTESA-N	428.468	0.837	0	40	ICAB	
O=C(NCc1ccc(F)cc1)c1nnc2n1CCN1CCN(C(=O)CC3(O)CCC3)C[C@@H]21	585109854	AZSZTSLFUDFSSH-KRWDZBQOSA-N	442.495	0.851	0	40	ICAB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O	8966127	MZMGLXRKTSIPRM-FQEVSTJZSA-N	434.518	0.381	0	40	ICAB	
COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2F)c1	40146696	LLXSAQJCHCKLTA-UHFFFAOYSA-N	446.434	0.847	0	40	ICAB	
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1	95349817	CJMJASJTPVIHEU-QGZVFWFLSA-N	444.623	0.999	0	40	ICAB	
CC1(C)NC(=O)N(CC(=O)NCc2ccc([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)cc2)C1=O	257223264	DWPBHQWYRXZQOB-XIRDDKMYSA-N	429.477	0.740	0	40	ICAB	
O=S(=O)(NCCN1CCCS1(=O)=O)c1cc(Br)cc2c1OCC2	541825927	OYAIAQMVXOYITD-UHFFFAOYSA-N	425.326	0.698	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cc2ccccn2)CCCCOC[C@H](O)[C@@H]1O	643913232	MGYPKPWAQAPUHW-ONTIZHBOSA-N	437.537	0.239	0	40	ICAB	
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4349791	OZBAVEKZGSOMOJ-MSEOUXRUSA-N	446.408	0.353	0	40	ICAB	
O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	9365141	LIABURYLUGUJQZ-MAUKXSAKSA-N	444.513	0.809	0	40	ICAB	
O=C(CCn1nnc2ccccc2c1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	9409461	DWFFAMVZROPOBJ-FQEVSTJZSA-N	449.467	0.692	0	40	ICAB	
COc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)N1CCOCC1	12631518	QQUAUDXWLKNJJG-UHFFFAOYSA-N	444.473	0.944	0	40	ICAB	
Nc1nc(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2sccc12	22747913	BKVBAZJLSCIRFT-NSHDSACASA-N	427.577	0.697	0	40	ICAB	
CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1	34697119	JPMYSFAQQCMLET-UHFFFAOYSA-N	426.477	0.157	0	40	ICAB	
CCOC(=O)CNC(=O)C1CCN(C(=O)[C@H](c2ccccc2)N2CCN(C)CC2)CC1	84793493	QWBMZADVIAUQAO-NRFANRHFSA-N	430.549	0.893	0	40	ICAB	
Cn1c(=O)c2cc(S(=O)(=O)N3CCC[C@@H](c4nncn4C4CC4)C3)cnc2n(C)c1=O	95461620	JYMUKKNAQCDMLB-GFCCVEGCSA-N	445.505	0.127	0	40	ICAB	
CC(C)C[C@H](C(=O)N1CCN(S(=O)(=O)N(C)C)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	102020258	YBGLMXYTZFWNRF-YESZJQIVSA-N	440.566	0.303	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	256678037	IMTFOTCIQPKKSP-NFOTXUCKSA-N	427.801	0.386	0	40	ICAB	
CCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1	575420008	DBDQNIVXUNAGHS-GJZGRUSLSA-N	436.577	0.119	0	40	ICAB	
COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1	9600298	VFAYCJCMHFOHSX-SFHVURJKSA-N	433.486	0.475	0	40	ICAB	
COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]32)cc1	13017281	GVNBVISBJAHKSD-DMDPSCGWSA-N	434.451	0.899	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cc(Cl)c(C)n3)[C@H]2SC1	17096176	BTAQSOQQKIACOU-IUODEOHRSA-N	428.854	0.147	0	40	ICAB	
COC(=O)c1c(NC(=O)C(=O)NCCN2CCOCC2)sc2c1CC(C)(C)OC2	20573741	URSVMJPDZGZQGS-UHFFFAOYSA-N	425.507	0.773	0	40	ICAB	
O=C1COc2ccc(C(=O)CSc3nnc(CCn4ccc(=O)[nH]c4=O)o3)cc2N1	71195233	VFYZENMQHICUNY-UHFFFAOYSA-N	429.414	0.468	0	40	ICAB	
COC(=O)c1cc(NC(=O)N2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)nn1C	1219809063	KIGYVUUPZXKOGE-UHFFFAOYSA-N	449.489	0.600	0	40	ICAB	
CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCS(=O)(=O)C1	9882630	PDVKIRQKAYJWPD-KRWDZBQOSA-N	444.575	0.993	0	40	ICAB	
COc1cccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)c1	12444966	LPQCEQUAYZKOPD-UHFFFAOYSA-N	435.506	0.132	0	40	ICAB	
CC1(C)NC(=O)N(CCC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)C1=O	12994426	ULTKTTYZRFELHC-MRXNPFEDSA-N	430.461	0.360	0	40	ICAB	
C[C@@H]1Oc2ccc(S(=O)(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)cc2NC1=O	19462234	CYGFGEMKVCGBNN-AWEZNQCLSA-N	436.534	0.901	0	40	ICAB	
CN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)[C@H]1CCS(=O)(=O)C1	23079137	MWXGDAHRTLNYBF-NSHDSACASA-N	447.489	0.998	0	40	ICAB	
O=C1NC(=O)C2(CCC(NC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)CC2)N1	1261118661	YADJEKGTAAVGKZ-UHFFFAOYSA-N	449.514	0.549	0	40	ICAB	
Cc1ccc2c(c1)S[C@H](C(=O)N1CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC1)C2	11747426	WYJMDVHTVLGXBZ-SFHVURJKSA-N	448.570	0.982	0	40	ICAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c(=O)n(C)c1=O	13134876	DCWGQVOAXNOMDN-ZDUSSCGKSA-N	446.460	0.153	0	40	ICAB	
CC1(C)O[C@@H]2O[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1	16036513	KOGJTKKRHBGYHM-BLDNINTCSA-N	428.463	0.669	0	40	ICAB	biogenic
C[C@H]1Oc2ccc(S(=O)(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)cc2NC1=O	19462236	CYGFGEMKVCGBNN-CQSZACIVSA-N	436.534	0.901	0	40	ICAB	
C[C@@H](Nc1nc2c(c(O)nc(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1)C(=O)O	20059815	PKPWMLVNGDMMBW-MWLCHTKSSA-N	437.840	0.814	0	40	ICAB	
CN1CCN(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)CC1	22525172	JNKMDFLZTPZELK-KRWDZBQOSA-N	430.958	0.621	0	40	ICAB	
COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1OC	22934581	FNTDDCDQWVSXEL-UHFFFAOYSA-N	428.555	0.224	0	40	ICAB	
Cc1cc(NC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)n([C@@H]2CCS(=O)(=O)C2)n1	48310573	ZTAAXTGBYJDEDU-CYBMUJFWSA-N	443.485	0.761	0	40	ICAB	
Cc1nn(C)c(=O)c(-c2nc(CN3CCN(CC(=O)N4CCOCC4)CC3)cs2)c1C	72309050	WJALEDPWASBVOE-UHFFFAOYSA-N	446.577	0.497	0	40	ICAB	
CCOc1cc(CNC(=O)CNS(=O)(=O)c2ccc(CNC(C)=O)s2)ccn1	84805139	GAAUKYBWQVCJPX-UHFFFAOYSA-N	426.520	0.773	0	40	ICAB	
COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(C)on3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245227556	PFUGDUGIUYSBSK-YZBVKJKTSA-N	432.477	0.633	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@H](CO)[C@H](O)[C@H]1O	253475958	AXRUKOYBSKRHCP-NQAVKFAXSA-N	440.257	0.484	0	40	ICAB	
CCCOC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	254305553	HYYUGIUQUYOATK-DRRXZNNHSA-N	449.478	0.371	0	40	ICAB	
CC(=O)N(C)[C@H]1CC2(CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)OC[C@]1(C)O	257270043	MSOGHYQMNFWGCC-RXVVDRJESA-N	431.489	0.974	0	40	ICAB	
CC(=O)NC1CCN(C[C@]2(O)CCN(Cc3ccc(OCCOCCO)cc3)C2)CC1	257279523	OGZYBLZXBUKADZ-HSZRJFAPSA-N	435.565	0.612	0	40	ICAB	
COc1c2c(c(S(=O)(=O)N3CCN(C(=O)C4CC4)CC3)c3c1OCO3)CCN(C)C2	524731112	KPJHLYQZYYIQOE-UHFFFAOYSA-N	437.518	0.655	0	40	ICAB	biogenic
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1C(N)=O	13016072	XDLSAMAEBSGFCT-UHFFFAOYSA-N	434.474	0.892	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16924671	BZOOEMDKUJHUEP-ADGXKJENSA-N	425.423	0.395	0	40	ICAB	in-vitro
COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(C)on3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	100436234	PFUGDUGIUYSBSK-UTWKZGNVSA-N	432.477	0.633	0	40	ICAB	
O=C(CN1CCCNC1=O)Nc1ccc(CN(C(=O)CN2CCCNC2=O)C2CC2)cc1	523692968	MBERPUIBCUIPJK-UHFFFAOYSA-N	442.520	0.947	0	40	ICAB	
O=C(CCn1c(O)nc2ccccc2c1=O)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	524729600	ZZWMCDBKMJLLQY-SJORKVTESA-N	449.511	0.889	0	40	ICAB	biogenic
CC(=O)NCc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575423346	PLOYJTUEBIZANU-OALUTQOASA-N	438.527	0.676	0	40	ICAB	
CCCC[C@@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)nc(N)nc31)CO2	585290272	AVNYVJPSWFEAQR-ARGWCVDVSA-N	446.556	0.582	0	40	ICAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@@H](CNC(=O)c1cccc(=O)n1C)OC2	1614940582	HGRCMRVCTVDXPZ-INIZCTEOSA-N	435.484	0.920	0	40	ICAB	
Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2C)n1	915363	FGHHFUTXBBAXRZ-INIZCTEOSA-N	438.488	0.985	0	40	ICAB	
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2570156	OZBAVEKZGSOMOJ-OCVXTVMPSA-N	446.408	0.353	0	40	ICAB	endogenous,in-vitro
COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C	9731275	GZZCEWKINMYYFQ-CYBMUJFWSA-N	445.476	0.486	0	40	ICAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccncc1	13723319	DLSKVKGEVPGLEK-GFCCVEGCSA-N	425.488	0.881	0	40	ICAB	
CC(C)N1C(=O)C(=O)N(CC(=O)NCC(=O)Nc2ccccc2Br)C1=O	19038295	NQSYSXBNWXTZKP-UHFFFAOYSA-N	425.239	0.703	0	40	ICAB	
COc1ccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(C)CC3)n2C)cc1	19852330	WATYBYADKQJXRL-UHFFFAOYSA-N	432.550	0.662	0	40	ICAB	
COc1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1S(=O)(=O)N1CCCCCC1	24911059	HTFAJNUMXWWKGT-UHFFFAOYSA-N	439.490	0.969	0	40	ICAB	
CCN(CC)c1ccc(NC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cn1	48334009	GPJDOGSLHINEIM-UHFFFAOYSA-N	426.543	0.654	0	40	ICAB	
C=CC(=O)OC[C@H](O)COCCCOCCCOCCCOC[C@@H](O)COC(=O)C=C	95871235	XTXPADSJLRJXBF-RTBURBONSA-N	448.509	0.403	0	40	ICAB	
CC(=O)N[C@@H](CCCCN)C(=O)NCC1(O)CCN(c2ccnc3ccncc23)CC1	257333052	XZWXQTQQRNCATR-IBGZPJMESA-N	428.537	0.711	0	40	ICAB	
CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)N[C@H]1CCC[C@@H]1CNS(C)(=O)=O	508676214	JKWODEPKSSIUBY-UGUYLWEFSA-N	428.534	0.753	0	40	ICAB	
CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H](NCc2ccc(OCCOCCO)cc2)[C@H](O)C1	2037918664	YVBYKKLPTUOSDW-MISYRCLQSA-N	440.537	0.895	0	40	ICAB	
CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCCC(=O)O	12880930	QDUWSBZPFHRXMS-DJJJIMSYSA-N	433.461	0.542	0	40	ICAB	biogenic
CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	13127476	BRILQOOOQPJWSG-INIZCTEOSA-N	433.527	0.473	0	40	ICAB	
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CNCCN1C(=O)c1cccs1	20504977	CBOAALVPVANURY-IAGOWNOFSA-N	425.514	0.856	0	40	ICAB	biogenic,in-vitro
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)[C@H]2CCCN(C(=O)N(C)C)C2)CC1	40088470	ZKEOGIWIPKLJOG-INIZCTEOSA-N	441.554	0.908	0	40	ICAB	
COC(=O)c1ccc(CNC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1	101838018	RUVOZGQVRBAEGJ-CALCHBBNSA-N	428.441	0.974	0	40	ICAB	
O=C(O)CC[C@H](NC(=O)CCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O	216760074	WKJNVENKBZGLCX-TXEJJXNPSA-N	432.426	0.195	0	40	ICAB	
O=C(c1cc(O)nc(O)n1)N1CCO[C@@]2(CC=CCc3ccccc3OCCNC2=O)C1	1615126363	QENSCXCYNOWXMW-QFIPXVFZSA-N	440.456	0.797	0	40	ICAB	
CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O	2037883911	HEKMJAVFMVVVFI-HXUWFJFHSA-N	430.509	0.521	0	40	ICAB	
Cc1cccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	16033989	QQCSVLDZCAEYMY-XQNUDUSMSA-N	436.443	0.930	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1	28938807	DBDZCOCMJMWONT-UHFFFAOYSA-N	444.554	0.855	0	40	ICAB	
COc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c(OC)c1	30666321	QKCFNFFWTIMRHP-GJZGRUSLSA-N	427.523	0.816	0	40	ICAB	
CN1CCN(C2CCN(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2)CC1	1665593016	HDIITQHIYSXGBL-UHFFFAOYSA-N	431.603	0.496	0	40	ICAB	
Cc1cc(C(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1C	3429421	ZTNXAQOOVXXVLN-UHFFFAOYSA-N	433.490	0.719	0	40	ICAB	
COC(=O)Cn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)cn23)n(C)c1=O	9713104	KJTMMCCYYCTRSC-UHFFFAOYSA-N	427.417	0.637	0	40	ICAB	
Cc1ccc(OC[C@H](O)Cn2c(SCC(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1	12289102	MAEIAFRMSDXBNR-GFCCVEGCSA-N	434.474	0.359	0	40	ICAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NCc2ccccc2)cc1S(N)(=O)=O	16950402	KZQXEHGOOAJRCX-LBPRGKRZSA-N	435.458	0.914	0	40	ICAB	
O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccc(N2CCCC2=O)cc1	22791931	GPPDWAUVTHSEQF-UHFFFAOYSA-N	429.521	0.228	0	40	ICAB	
CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)OC)CC1	29410788	OWANWNZKUGZRMA-UHFFFAOYSA-N	425.507	0.457	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1nncs1	32836048	YESZMVJQYLAJKC-UHFFFAOYSA-N	425.521	0.488	0	40	ICAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(C2CC2)c1=S	35590922	QKDWWFITLRLEOY-LVEJAMMSSA-N	434.518	0.841	0	40	ICAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cccs3)CC2)o1	36396443	ZJUSCCPPBHGLKA-UHFFFAOYSA-N	425.488	0.936	0	40	ICAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	40144106	JCUPGIXCTPNGMO-UHFFFAOYSA-N	427.504	0.691	0	40	ICAB	
Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccco2)ccc1F	3027833	SZZDUYJMHPVCHO-KRWDZBQOSA-N	439.465	0.897	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1	9600264	BBMMEOQWXCNGCQ-LJQANCHMSA-N	447.513	0.517	0	40	ICAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)c1cccnc1	12374796	HEDYYBADXGTDMN-KRWDZBQOSA-N	435.318	0.713	0	40	ICAB	
COc1ccc(NC(=O)Cn2cnc3c(cnn3[C@H]3CCS(=O)(=O)C3)c2=O)cc1OC	16849740	BJACRGQNEUPEDH-ZDUSSCGKSA-N	447.473	0.609	0	40	ICAB	
NC(=O)CC[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NC1CCOCC1	96012337	GYHBTZHLVPDMLC-CQSZACIVSA-N	437.440	0.913	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(O)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	253493453	UDPLUTIBYLKPII-OXUWNYNTSA-N	428.785	0.509	0	40	ICAB	
Cc1cn([C@@H]2CN(C(=O)COCc3nc4ccccc4n3C)CC[C@@]2(C)O)c(O)nc1=O	257332606	XXZOIZVGTGDQQW-VGOFRKELSA-N	441.488	0.885	0	40	ICAB	
COc1ncccc1C(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977828	NFECGBKMYMJYPI-LUYZLQTOSA-N	432.433	0.243	0	40	ICAB	
CCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1	9972910	QJGCXBXQANMFFF-LBPRGKRZSA-N	439.490	0.481	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H]2C[C@@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)CC1	12130739	BGPXTHCYHFJBDT-JKSUJKDBSA-N	442.542	0.092	0	40	ICAB	
COc1ccc(CN(C)CC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c(OC)c1OC	12993687	BXDIHRNNIFQUPQ-UHFFFAOYSA-N	430.461	0.981	0	40	ICAB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)CC1	36289166	RFMMLJDULRYQBU-UHFFFAOYSA-N	436.987	0.212	0	40	ICAB	
CCOCCO[C@H](C)C(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	72306688	OTOBLKJXZHFBGI-OAHLLOKOSA-N	449.570	0.521	0	40	ICAB	
CC[C@@H](CO)N1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1	95448253	DNLXSJBGHSPMQV-ROUUACIJSA-N	425.551	0.673	0	40	ICAB	
O=C(NCC(=O)N1CCC(O)(CN2CCOCC2)CC1)c1ccc(Br)s1	95464758	HZNCRSGTLLDITR-UHFFFAOYSA-N	446.367	0.926	0	40	ICAB	
O=C(NCc1ccc(F)cc1)c1nnc2n1CCN1CCN(C(=O)c3csnn3)C[C@H]21	585109953	TUBUGPLKRZOSOJ-OAHLLOKOSA-N	442.480	0.711	0	40	ICAB	
Cn1c(CCC(=O)O[C@H]2CCOC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	12534918	CQINMJGSOLPEAW-INIZCTEOSA-N	437.474	0.386	0	40	ICAB	
NC(=O)COc1ccc(C(=O)OCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1	15512994	APMLZXLLCVAQHI-MRXNPFEDSA-N	438.502	0.666	0	40	ICAB	
COCCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1	23367918	XVMWOBGFFRNUPU-ZDUSSCGKSA-N	437.566	0.043	0	40	ICAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)c2cccnc2)CC1	56908065	WBQKQJSNZDRFIS-MRXNPFEDSA-N	439.563	0.765	0	40	ICAB	
CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC(=O)NCC(=O)OC)cc2)cc1	58171102	PVRMNZXEBGSFAZ-UHFFFAOYSA-N	447.513	0.998	0	40	ICAB	
CSCC[C@@](C)(O)CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2	77099811	ZKUOMRFDJGZIIW-GOSISDBHSA-N	429.564	0.958	0	40	ICAB	
NC(=O)NC(=O)OCCCN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	78724192	SFIHBSYVVRCFAN-UHFFFAOYSA-N	449.327	0.950	0	40	ICAB	
Cc1nc2n(c(=O)c1C)[C@H](CC(=O)NCCn1nc(-c3ccccn3)n(C)c1=O)CS2	90591160	WMIBTQGVEJBMHX-CQSZACIVSA-N	441.517	0.671	0	40	ICAB	
COc1ccc(CC(=O)N2CC[C@H](N3CC=CC3)C2)cc1S(=O)(=O)N1CCOCC1	101277875	YJJBFNUTQJLGGD-SFHVURJKSA-N	435.546	0.731	0	40	ICAB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	102925593	YTMRBXSDCISORS-HUUCEWRRSA-N	435.477	0.610	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCc2nc(Cc3ccccc3)no2)C1	585291381	OKZTXWXGKIGYJZ-NQIIRXRSSA-N	444.513	0.547	0	40	ICAB	
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C)c1C	9515904	NWFFSVDPQBZVGS-UHFFFAOYSA-N	437.562	0.920	0	40	ICAB	
NC(=O)C1CCN(C(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1	9860551	OKPPSFQMESPBEM-HOTGVXAUSA-N	436.559	0.633	0	40	ICAB	
CN(C)C(=O)c1cc2c(nc1N)CCN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)C2	19701144	DUWVDUXUCLNQDD-UHFFFAOYSA-N	449.508	0.954	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC(=O)NCC(F)(F)F)cc2)C[C@@H](C)O1	40146259	GIWYHRCTWGOGKV-VXGBXAGGSA-N	437.440	0.893	0	40	ICAB	
CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1	12777586	DTPKTYTXXREMRL-AWEZNQCLSA-N	440.570	0.340	0	40	ICAB	
C[C@@H]1Cc2cc(C(=O)N3CCN(CCC(=O)NC4CC4)CC3)ccc2N1S(C)(=O)=O	72283774	FEICQQZCGABAKB-OAHLLOKOSA-N	434.562	0.824	0	40	ICAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222895735	YNJVMDCGNKKBFG-OAHLLOKOSA-N	431.530	0.977	0	40	ICAB	
CC(C)CCN1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@]2(C[C@H](O)[C@H](O)C2)C1	253403210	PNXMDLKYELBSFP-UGNRZPKXSA-N	442.578	0.568	0	40	ICAB	
COC(=O)c1c(OC)ccc(S(=O)(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)c1OC	537841788	PAJUGNMBGBAIAX-MGNBDDOMSA-N	441.462	0.147	0	40	ICAB	
O=C(NC[C@]1(O)CCN(Cc2cccc(CN3CCOCC3)c2)C[C@H]1O)c1cscn1	585272834	MYTYNFIPCMMVHH-IFMALSPDSA-N	446.573	0.703	0	40	ICAB	
C[C@H](CCC(=O)N1C[C@H](CC(N)=O)[C@H](OC(=O)c2ccccc2)C1)N1CCN(C)CC1	643586945	MKEURNULJGPKAV-YZGWKJHDSA-N	430.549	0.962	0	40	ICAB	
CC(=O)Nc1ncnc2c([C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)n[nH]c12	4879489	BEZIBQDJYRIKGG-FKSAFCJBSA-N	435.393	0.178	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccnc4)on3)CC2)C[C@@H](C)O1	40153919	LTGXNSRNXVQOQN-HUUCEWRRSA-N	435.506	0.848	0	40	ICAB	
COCC(=O)NC[C@]1(O)CN(Cc2ccc(OCCn3nc(C)cc3C)cc2)C[C@H]1O	585270579	MPRRDJFDMGQWRA-IRLDBZIGSA-N	432.521	0.249	0	40	ICAB	
O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(CN2CCN(c3ncccn3)CC2)C1	585289426	FZNTZCIVOJFZKF-NQIIRXRSSA-N	431.924	0.429	0	40	ICAB	
CCn1cncc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCOc2cccc1c2	2037972625	KBYCNRVDDZZJLZ-GXRSIYKFSA-N	435.521	0.542	0	40	ICAB	
N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O	3794149	CDPROXZBMHOBTQ-SJORKVTESA-N	438.573	0.370	0	40	ICAB	in-man
COC[C@H](O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1	9047619	AGJUTWSSEFQBHS-NVXWUHKLSA-N	439.534	0.338	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCOC(=O)CCC(=O)c2ccc3c(c2)OCCO3)n(C)c1=O	12525292	MGMHKQYPGYFRGL-UHFFFAOYSA-N	442.428	0.411	0	40	ICAB	
CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)[C@H]1CCS(=O)(=O)C1	12541078	USPUGEIZFLJOJD-HNNXBMFYSA-N	447.513	0.925	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)n3ncc(Cl)c3C)[C@H]2SC1	35678701	ICFQQTYZKVRPQK-JVAXNHSRSA-N	442.881	0.708	0	40	ICAB	
CCOC(=O)c1cn([C@@H](CC(=O)Nc2cc(OC)cc(OC)c2)C(=O)NCCOC)nn1	95471807	WAZRJPIPTXBUDG-KRWDZBQOSA-N	449.464	0.805	0	40	ICAB	
COCCC(=O)N1CCC2(CC1)COc1ccccc1S(=O)(=O)N(CC(=O)OC)C2	96145220	NJXDIYAHWZFPTC-UHFFFAOYSA-N	440.518	0.888	0	40	ICAB	
COCCN(C)C(=O)c1ncn2c1CN(CC(=O)N(C)C)S(=O)(=O)c1ccccc1-2	96147545	KWLHJFIWCLDWQV-UHFFFAOYSA-N	435.506	0.183	0	40	ICAB	
CN(C)CCOc1ccc(CN2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)cc1	585271758	HFSPMYLOGGUIPK-TZIWHRDSSA-N	434.562	0.811	0	40	ICAB	
COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC(=O)NC[C@@H]3CCCO3)nc2c1	8762421	DULHAWQQASTTJJ-OCCSQVGLSA-N	435.502	0.951	0	40	ICAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O	15940568	LRNWXQJIXDSRCZ-UHFFFAOYSA-N	434.424	0.630	0	40	ICAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)NC(N)=O)n2N)c1	20894670	VDFSRUIKNBTRIE-SNVBAGLBSA-N	441.539	0.365	0	40	ICAB	
CNS(=O)(=O)c1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c1	224271348	XJEQJOCSTIIIAO-UHFFFAOYSA-N	441.531	0.654	0	40	ICAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSc2nc(C)n[nH]2)cc1OC	226036951	OTSMQLMELOUENV-UHFFFAOYSA-N	429.524	0.659	0	40	ICAB	
CC(=O)N1CCN([C@H]2CN(Cc3ccc(OCCCN4CCCC4=O)cc3)C[C@@H]2O)CC1	257227429	FPFUNTWAIYZPGZ-GOTSBHOMSA-N	444.576	0.787	0	40	ICAB	
O=C(CCCC(=O)N1CCO[C@@H](Cn2cccn2)C1)N1CCO[C@@H](Cn2cccn2)C1	522031859	PDAJDLUEOXBHNH-RTBURBONSA-N	430.509	0.405	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1	575614876	BGJQKUVORVUPNC-UHFFFAOYSA-N	426.495	0.031	0	40	ICAB	
Cc1nc2n(n1)C[C@H](NC(=O)C(=O)Nc1cccc(C(=O)NCc3ccccn3)c1)CC2	589244217	UZWFYYLFYTZPTQ-GOSISDBHSA-N	433.472	0.981	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)c(C)c1	3017114	XUPNVRVNTQOHLU-KRWDZBQOSA-N	440.566	0.143	0	40	ICAB	
CC[C@H](CO)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2	10219867	CSHZIBPKKRFPHE-LLVKDONJSA-N	426.882	0.780	0	40	ICAB	
CN1N=C(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CCC1=O	12915059	GNJYKSDONNJULQ-UHFFFAOYSA-N	443.323	0.890	0	40	ICAB	
Cc1cc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)no1	13149042	YLCKGTFOWOKMEF-UHFFFAOYSA-N	439.446	0.995	0	40	ICAB	
COCCN1CCN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2cc(C)ccc2O3)CC1	19218776	DGSXSJLECRUEGX-QHCPKHFHSA-N	444.532	0.617	0	40	ICAB	
C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)N2CCCC2)CC1	22779765	RVGPJTWQYHTTKF-CQSZACIVSA-N	433.578	0.903	0	40	ICAB	
C[C@@]1(NC(=O)CN(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)CCS(=O)(=O)C1	69391188	JKIXUWUCTPKEMR-YCRPNKLZSA-N	448.545	0.598	0	40	ICAB	
CC(=O)Nc1ccc(C(=O)NCCNC(=O)c2c[nH]c(=O)n(Cc3ccco3)c2=O)cc1	77099846	HGXYCVYYPQDIMY-UHFFFAOYSA-N	439.428	0.296	0	40	ICAB	
O=C(CCNS(=O)(=O)c1ccccc1F)N[C@@H]1CCN(c2ccc3nncn3n2)C1	390828191	AGJMUMNZYHASGK-CYBMUJFWSA-N	433.469	0.327	0	40	ICAB	
Cn1ccnc1[C@@]1(CNC(=O)c2ccc(Cn3cc(Cl)cn3)s2)NC(=O)NC1=O	1616035207	QKIZSEXMADPSAN-QGZVFWFLSA-N	433.881	0.845	0	40	ICAB	
Cc1cc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)nc(N2CCOCC2)n1	1889139368	ITEZFJSOULHMLQ-UHFFFAOYSA-N	428.518	0.893	0	40	ICAB	
COc1ccc(S(=O)(=O)NNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	1582169	XIGYGSWHUUFLKZ-UHFFFAOYSA-N	432.476	0.893	0	40	ICAB	
COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(=O)NC(C)C	5396061	FAAXAMKRXVBQQT-CRAIPNDOSA-N	447.536	0.675	0	40	ICAB	biogenic,in-vitro
CC(=O)N1C[C@H](C(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)Oc2ccccc21	9741980	HXAJZTXESUOOFN-GOSISDBHSA-N	449.467	0.944	0	40	ICAB	
COc1cc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)ccc1N1CCCC1=O	10427569	CJFKHQKGSNDBNK-UHFFFAOYSA-N	426.433	0.208	0	40	ICAB	
CCN(CC)[C@@H](C)CNS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC	11998473	PRMJJKDEYSAAEM-ZDUSSCGKSA-N	433.552	0.770	0	40	ICAB	
CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	12756478	CMWIJFQTTOGMFZ-UHFFFAOYSA-N	440.485	0.983	0	40	ICAB	
COCCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	14721756	VEUNAQQRVFCBMN-UHFFFAOYSA-N	427.461	0.910	0	40	ICAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(F)cc1	20031173	VYTJUSFEVOSKJB-UHFFFAOYSA-N	429.495	0.551	0	40	ICAB	
CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1cccs1	20465869	NOJWAJOEAMURLF-MXSMSXNCSA-N	427.548	0.085	0	40	ICAB	biogenic,in-vitro
CC(=O)N1CCN(C(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2cc(Cl)ccc2N3)CC1	72325967	HGGSRXOMGNJGEH-NRFANRHFSA-N	447.923	0.895	0	40	ICAB	
O=C(NCCn1nc(-n2cncn2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	96025173	KPLLZROEEBETFH-UHFFFAOYSA-N	443.489	0.039	0	40	ICAB	
O=C(N1CCOCC1)[C@]12CCCN(S(=O)(=O)C3CC3)C[C@H]1CN(c1ccccn1)C2	96251495	QVDSYCPMKMKEGE-UTKZUKDTSA-N	434.562	0.951	0	40	ICAB	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O	8790297	WAEMQFFZALZAPE-DZKIICNBSA-N	447.488	0.931	0	40	ICAB	biogenic
CCS(=O)(=O)c1ncc(Cl)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1	16754000	WGLAQYXXPAUKGH-UHFFFAOYSA-N	432.911	0.544	0	40	ICAB	
C[C@]1(NC(=O)CN2CC[C@@]3(CCC2=O)CNC(=O)c2ccccc2O3)CCS(=O)(=O)C1	19461306	WKXAWTUJURRMPH-SFTDATJTSA-N	449.529	0.254	0	40	ICAB	
CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)c(Cl)c2)CC1	19818724	XAFOZODGXYIQNL-GOSISDBHSA-N	435.956	0.942	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccnn2Cc2ccccc2Cl)n(C)c1=O	21907232	XCCFLLISXJDZSO-UHFFFAOYSA-N	427.852	0.971	0	40	ICAB	
O=C(O)Cn1cc([C@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21	36358631	HCRVMOPEPCCSFT-AUUYWEPGSA-N	435.502	0.656	0	40	ICAB	
CC(=O)N1Cc2cc(C)ccc2OC2(CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)C1	72394372	LRMPBAQMWYUDCQ-UHFFFAOYSA-N	426.473	0.647	0	40	ICAB	
NC(=O)C1(N2CCCCC2)CCN([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1	100194555	PFGSHPLYTKTLTI-MRXNPFEDSA-N	428.489	0.853	0	40	ICAB	
CSCC[C@@H](C(=O)N1CCC2(CC1)C[C@@H](O)CNC2=O)N1C(=O)c2ccccc2C1=O	1152703257	GYQFQUWBJLPRMV-PBHICJAKSA-N	445.541	0.894	0	40	ICAB	
Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N[C@@H]4CCS(=O)(=O)C4)CC3)CC2=O)cc1	12408578	GMNZKLNUNOVDRP-QZTJIDSGSA-N	447.557	0.890	0	40	ICAB	
CCN1CCN(CCCNC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1	22575568	DIWSPOKXQAPKNZ-QGZVFWFLSA-N	431.537	0.890	0	40	ICAB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)CNS(=O)(=O)CCCOC)CC1	89289572	HQFYLYBJEDXWTP-UHFFFAOYSA-N	440.566	0.288	0	40	ICAB	
CC[C@H](C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O	248204875	AKGKVHNQYDQQTE-SVIPLAEKSA-N	449.305	0.843	0	40	ICAB	
Cc1cn(C[C@H]2OC[C@@H](NC(=O)c3oc4ccccc4c3C)[C@H](O)[C@@H]2O)c(=O)nc1O	2037976939	SFJBCCTUWIWNJC-MXASKKJJSA-N	429.429	0.231	0	40	ICAB	
CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccc(F)cc1	2332242143	KEAPIFQZRWWLHD-BZSNNMDCSA-N	440.541	0.301	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)C2)cc1	9576713	IJQHXIQFOLXWSR-GDBMZVCRSA-N	443.547	0.349	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCOCC3)nc2)cc1	11117382	PXFDUPVHFTTXAE-UHFFFAOYSA-N	434.518	0.773	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	20033663	QZZUUVIXXXWXQH-UHFFFAOYSA-N	442.519	0.025	0	40	ICAB	
CN(C)S(=O)(=O)NCCOc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1	30836300	CDPGBJMRKRYLJC-UHFFFAOYSA-N	443.547	0.819	0	40	ICAB	
C[C@H](Oc1cccc(F)c1)C(=O)N[C@H](C)C(=O)N1CCC[C@@H](C(=O)CS(C)(=O)=O)C1	57775026	WKVWILKZQJXTNI-QLFBSQMISA-N	442.509	0.950	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1	71404700	LFEUICHQZGNOHD-OSKXVONFSA-N	446.408	0.353	0	40	ICAB	biogenic,in-vitro
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCSc1ncn[nH]1	222710977	BNZXAUYBJFJVIT-UHFFFAOYSA-N	427.508	0.113	0	40	ICAB	
CCOC(=O)[C@@H]1CCCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)C1	250657109	CEUKNIIYXDBSGC-SJLPKXTDSA-N	430.505	0.617	0	40	ICAB	
Cn1ccc(C(=O)N2C[C@@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccn4)[C@H]3C2)n1	306135218	OLCUERFXHQPKRE-IRXDYDNUSA-N	440.485	0.687	0	40	ICAB	
Cn1cnc(C(=O)N2CCC3(CC2)Cc2nn(Cc4ccc(F)cc4)c(=O)c(=O)n2C3)n1	585105980	WBQGIDBJECTRKR-UHFFFAOYSA-N	439.451	0.200	0	40	ICAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)C(=O)N(Cc3cccs3)C1=O)n2C	8705810	PNKIZLYRLLPUNK-UHFFFAOYSA-N	444.473	0.776	0	40	ICAB	
CCCn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)c(C)n23)n(C)c1=O	11666728	AKKKAMAHHCMBDC-UHFFFAOYSA-N	430.490	0.813	0	40	ICAB	
COc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)N3CCN(C)CC3)CC1)CNC2=O	19589742	SFYDGJRDLBIJKX-QFIPXVFZSA-N	430.505	0.343	0	40	ICAB	
O=C(CNC(=O)[C@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)NCc1ccco1	72301634	UBZDXEUMBBDFEW-QGZVFWFLSA-N	425.445	0.150	0	40	ICAB	
O[C@@H]1CO[C@@](O)(CNCCc2c[nH]c3ccc(OCc4ccccc4)cc23)[C@H](O)[C@@H]1O	5567539	XFWFNYDQKQTQMO-ODAXIHTASA-N	428.485	0.681	0	40	ICAB	
O=C1NC2(CCCCC2)C(=O)N1CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	8428546	OYVQHVDDPYAWSU-CABCVRRESA-N	427.523	0.436	0	40	ICAB	
COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCC(=O)NC[C@@H]3CCCO3)nc2c1	8762419	DULHAWQQASTTJJ-JSGCOSHPSA-N	435.502	0.951	0	40	ICAB	
Nc1nc2c(nc(SC/C=C/c3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	9109508	LERQYANQLBUZFN-URAQOHNESA-N	431.474	0.119	0	40	ICAB	biogenic
CCOC(=O)[C@@H]1CCCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)C1	9289121	CEUKNIIYXDBSGC-AEFFLSMTSA-N	430.505	0.617	0	40	ICAB	
C[C@@H](CCc1ccccc1)NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9646668	SWLGMIQOSCGJJO-AWEZNQCLSA-N	427.461	0.114	0	40	ICAB	
O=C(Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O)N1CCNC1=O	9969057	KFAOXBVTGCBXOI-UHFFFAOYSA-N	448.439	0.601	0	40	ICAB	
NC(=O)c1ccccc1OCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12862316	XPAZIQRENDVXBN-LJQANCHMSA-N	425.441	0.675	0	40	ICAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	20030780	JHJHFLHMXHNJCU-UHFFFAOYSA-N	427.504	0.280	0	40	ICAB	
CCn1cc(C(=O)NCCC(=O)NCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3	20621683	GREPMPIFLBHEIM-UHFFFAOYSA-N	444.488	0.318	0	40	ICAB	
C[C@@H](Sc1nnc(O)n1CCc1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	22615831	PHSSLNJHWHZOAA-LLVKDONJSA-N	430.490	0.570	0	40	ICAB	
COCCn1c(N)c(C(=O)CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(=O)[nH]c1=O	29070532	UPXWEPBVKQBXNB-ZDUSSCGKSA-N	427.465	0.222	0	40	ICAB	
COCCN1CCN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326611	BQEWSQQTDBMQTG-SBUREZEXSA-N	444.532	0.697	0	40	ICAB	
CNS(=O)(=O)c1cc(C(=O)N(CC(=O)N2CCCC2)C[C@@H]2CCCO2)ccc1OC	95405464	AKPMVDKGUPGVHF-INIZCTEOSA-N	439.534	0.847	0	40	ICAB	
O=C(NCCn1nc(-n2cccn2)ccc1=O)C1CCN(c2cc3c(nn2)CCC3)CC1	585150552	PUOAGCHDWBPLFO-UHFFFAOYSA-N	434.504	0.741	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12	4349749	SGEWCQFRYRRZDC-LUXPHIFBSA-N	432.381	0.092	0	40	ICAB	
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCOC1=O	12923877	WYDKXLPUHAVSQJ-UHFFFAOYSA-N	427.460	0.920	0	40	ICAB	
CCCCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O	14230917	MGIYCUPBSDLTCM-UHFFFAOYSA-N	426.470	0.680	0	40	ICAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	17912369	PTXOSRQJZMUILZ-KDURUIRLSA-N	440.500	0.871	0	40	ICAB	
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(C2CC2)n1N	24832000	HDCWLGOGBWYYAN-UHFFFAOYSA-N	439.567	0.916	0	40	ICAB	
CCn1c(=O)c(C(=O)CN2CCN(C(=O)C3CC3)CC2)c(N)n(Cc2ccccc2)c1=O	35286974	SBCOAUOTOWLHBB-UHFFFAOYSA-N	439.516	0.397	0	40	ICAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(C(N)=O)CC2)C1	408713679	LIHTTYMUHWPVBT-CQSZACIVSA-N	427.498	0.959	0	40	ICAB	
CN(C1CCN(S(C)(=O)=O)CC1)S(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C	1654583545	MAOMXIRZSPTRAR-AWEZNQCLSA-N	425.573	0.393	0	40	ICAB	
COc1ccc(Oc2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)ccc3c2=O)cc1	8844375	AEQYPMPSPOCXMS-IQQJEHGZSA-N	446.408	0.773	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CC1	9063836	RKQIKYWQQMIHKG-UHFFFAOYSA-N	441.506	0.630	0	40	ICAB	
CS(=O)(=O)N1CCC[C@H](C(=O)Nc2nnc(CS(=O)(=O)c3ccccc3)o2)C1	13790683	MWTLQFPDSDJYQF-LBPRGKRZSA-N	428.492	0.654	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	14241312	HHSMYDLACOJBHU-KRWDZBQOSA-N	426.560	0.879	0	40	ICAB	
COc1cccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1	20533214	HEBGRKZQWUBBEO-UHFFFAOYSA-N	438.488	0.788	0	40	ICAB	
Cn1c(=O)sc2cc(S(=O)(=O)NC(=O)C3CCN(S(C)(=O)=O)CC3)ccc21	585272264	LZZJSEIOVMWGEK-UHFFFAOYSA-N	433.533	0.077	0	40	ICAB	
Cc1nc(N2C[C@H]3CN(C(=O)[C@H]4CC(=O)N(C5CCOCC5)C4)C[C@H]3C2)nc(O)c1F	1888855892	UOSUNNFLDKYNHG-SOUVJXGZSA-N	433.484	0.552	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N3CCN(CC)CC3)CC2)cc1	14067329	LFXFCQLIJXWGBA-SFHVURJKSA-N	438.594	0.944	0	40	ICAB	
Cc1nc([C@H]2CCCN(C(=O)CN3CCNC(=O)C3)C2)ncc1C(=O)N1CCCCC1	19763337	DTIPEGGQQQXPNW-KRWDZBQOSA-N	428.537	0.549	0	40	ICAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)NC(=O)c1cccn1C)C2=O	22208622	CWTABPPQZYEJEX-LRTDBIEQSA-N	432.477	0.962	0	40	ICAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NCc1ccncc1	22228493	STQYOCBLIWZIGA-UHFFFAOYSA-N	432.502	0.078	0	40	ICAB	
NC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)CC1	22250235	QNSNDTGYEYBYJB-UHFFFAOYSA-N	445.925	0.464	0	40	ICAB	
C[C@]1(NC(=O)c2ccc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1	22553945	CKZYGBSIMIBEFF-ROUUACIJSA-N	428.532	0.301	0	40	ICAB	
C[C@@]1(O)CC2(CCN(C(=O)[C@@H]3CCCCN3)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21	585286951	YMVIFVHIUPTMLW-LRDNONRASA-N	444.540	0.206	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1	12409414	OQWQKDNUIMRYFL-UHFFFAOYSA-N	438.487	0.927	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)c1	12769281	ZTEUZSWSDXYHAV-UHFFFAOYSA-N	433.552	0.741	0	40	ICAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2CCC(N)=O)c(=O)[nH]c1=O	22749505	XVAZVNUAUHTTQG-UHFFFAOYSA-N	435.510	0.094	0	40	ICAB	
COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O	23078763	IBZPTHHXYWSPRV-ZSEKCTLFSA-N	431.445	0.996	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)cc1	44003856	CSVMBKFEAQDNCB-UHFFFAOYSA-N	429.564	0.871	0	40	ICAB	
COCCCNC(=O)CN1CCN(c2ncc(S(=O)(=O)c3ccccc3)c(N)n2)CC1	67336222	VJVDERRZROREDW-UHFFFAOYSA-N	448.549	0.166	0	40	ICAB	
CCN1C(=O)[C@H]2[C@@H](N=C1N1CCN(CC(=O)Nc3ccc(F)cc3)CC1)C(C)=NN2C	82086855	AVMRHSGXGOZUMS-RBUKOAKNSA-N	429.500	0.658	0	40	ICAB	
CCS(=O)(=O)NCCCNS(=O)(=O)c1ccc(OC)cc1NS(=O)(=O)CC	89274477	IEDPAXBSKFVIFM-UHFFFAOYSA-N	443.569	0.065	0	40	ICAB	
CN(C)C(=O)N1CCN(C)[C@H](c2nnc3ccc(C(=O)NCCN4CCCC4)cn23)C1	96268052	IVNVZOVBKHLYGA-KRWDZBQOSA-N	428.541	0.525	0	40	ICAB	
CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2OCC(=O)N[C@@H]2c2ccccc2)cc1	257302145	SBRWYDXARYKSMG-IAGOWNOFSA-N	438.483	0.151	0	40	ICAB	
C[C@@H](C(=O)N(C)CCN(C)C(=O)[C@@H](C)n1nnnc1C(C)(C)C)n1nnnc1C(C)(C)C	544613133	QMEYQJORRUCXSH-OKILXGFUSA-N	448.576	0.994	0	40	ICAB	
CC(C)N1C(=O)C[C@@H](NS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)C1=O	1661936369	KIYNOCUEIGAPCN-OAHLLOKOSA-N	435.502	0.764	0	40	ICAB	
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCOCC1	3244381	XDRLACRIMWFYPO-UHFFFAOYSA-N	427.504	0.800	0	40	ICAB	
CCn1cc(C(=O)NCCC(=O)NCCc2c[nH]cn2)c(=O)c2cc3c(cc21)OCO3	8791945	JTMLUQHQACGLLU-UHFFFAOYSA-N	425.445	0.952	0	40	ICAB	biogenic
CCCCn1c(N)c(N(CC)CC(=O)NC[C@H]2COc3ccccc3O2)c(=O)[nH]c1=O	9614194	BQJPEJVHGXUBIX-AWEZNQCLSA-N	431.493	0.701	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCOC1=O	12568361	BZRNPXZQHPXWAO-UHFFFAOYSA-N	425.463	0.133	0	40	ICAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H]1CCCN1S(C)(=O)=O)n2CC	12627412	OVWZLRVDUKAKTC-LBPRGKRZSA-N	441.510	0.174	0	40	ICAB	
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O	12881094	KCGABCXZDOFBHR-MNUAXYBXSA-N	447.488	0.931	0	40	ICAB	biogenic
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1cccnc1	13725928	CDPWDCPBNJPODH-LBPRGKRZSA-N	425.488	0.881	0	40	ICAB	
COc1ccc([C@H](NC(=O)Cn2cc(Br)c(=O)[nH]c2=O)c2nccn2C)cc1	29133428	ROMUTNNYTBQDLH-HNNXBMFYSA-N	448.277	0.947	0	40	ICAB	
O=C1N[C@@]2(CCC(=O)N(CC(=O)N3CCN4CCCC[C@H]4C3)CC2)Nc2ncccc21	247813222	CDTLXDXFABSPOH-KSFYIVLOSA-N	426.521	0.642	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccncc2)cc1	9715691	MDWVSUQWRRZKNL-MRXNPFEDSA-N	432.502	0.676	0	40	ICAB	
O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	16037084	NJLQKZGFWDXJTL-AEFFLSMTSA-N	434.383	0.898	0	40	ICAB	
Cn1nc(-c2cccnc2)cc1CN1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1	19289004	PDCOASOVRSZSHP-UHFFFAOYSA-N	446.577	0.798	0	40	ICAB	
COCCNC(=O)CN1CCO[C@@H](c2c(C(=O)N3CCOCC3)sc3ncccc23)C1	19703229	AFBDRYSELNELHX-MRXNPFEDSA-N	448.545	0.905	0	40	ICAB	
COCCN(CCOC)S(=O)(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1	40061818	ZYJKJTZHVHPKCM-UHFFFAOYSA-N	449.595	0.790	0	40	ICAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](CCCCN)C1=O	643560138	LQFKGJUUBIOGCV-HOTGVXAUSA-N	434.493	0.114	0	40	ICAB	
O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	9365142	LIABURYLUGUJQZ-YJBOKZPZSA-N	444.513	0.809	0	40	ICAB	
Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3cccs3)nc2n(C)c1=O	11758292	KURWXQWBNPYZLX-UHFFFAOYSA-N	433.515	0.707	0	40	ICAB	
CN1N=C(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CCC1=O	12810903	YUNZJJQQUYOQFW-UHFFFAOYSA-N	443.323	0.890	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)ccc12	35050946	RIQBSCOBOICSFR-YTBPQBKGSA-N	432.381	0.050	0	40	ICAB	
COc1cc2c(cc1OC)CN(C(=O)C1=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC1)CC2	46556515	SGLISDDGMUFBTD-OAHLLOKOSA-N	435.502	0.754	0	40	ICAB	
C[C@@H](C(N)=O)N1CCN([C@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)CC1	72308114	GLIIYJPJPQNZJB-NWDGAFQWSA-N	427.427	0.870	0	40	ICAB	
CNS(=O)(=O)c1cc(C(=O)N(CC(=O)N2CCCC2)C[C@H]2CCCO2)ccc1OC	95405465	AKPMVDKGUPGVHF-MRXNPFEDSA-N	439.534	0.847	0	40	ICAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cscn3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242263	WXYNFCGWGSIJFL-XIRDDKMYSA-N	434.566	0.531	0	40	ICAB	
CN(C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)[C@@H]1CCS(=O)(=O)C1	3431470	BUMRVYSPEAFPGA-LLVKDONJSA-N	425.431	0.485	0	40	ICAB	
C[C@@H](C(=O)N1CCC(C(N)=O)CC1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2	12085950	ZEJFCODPQKBVPX-RCDICMHDSA-N	428.489	0.630	0	40	ICAB	
COCCN1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O	24527592	VXZMGAUPFZBYGD-OAHLLOKOSA-N	449.451	0.786	0	40	ICAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1	25157895	PPRMCNFIOTZEDC-UHFFFAOYSA-N	443.566	0.422	0	40	ICAB	
CC(=O)N1CCN([C@H]2CCN(C(=O)COCc3nc4ccccc4n3C)CC[C@@H]2O)CC1	257281821	ORDLWZVOFKMAFU-SFTDATJTSA-N	443.548	0.606	0	40	ICAB	
CN(C(=O)c1cc(COc2ccccc2F)on1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257299041	ROLNRINUOMOAPU-MBOZVWFJSA-N	432.452	0.788	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(C(N)=O)CC3)C2)cc1OC	408561133	QXOFVKPOORPJMY-HNNXBMFYSA-N	439.534	0.828	0	40	ICAB	
O=C(O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O	8971049	DVQOFFVZEQIKCM-ZWKOTPCHSA-N	436.424	0.929	0	40	ICAB	biogenic
Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3)CC2)no1	12755765	GVTBGTGBWNDEIG-UHFFFAOYSA-N	447.517	0.919	0	40	ICAB	
COc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	15957770	NETSLGPAMGXNCW-FAODYONGSA-N	434.452	0.886	0	40	ICAB	biogenic
O=C(C[C@@H]1CCS(=O)(=O)C1)NCCc1cc(N2CCOCC2)nc(N2CCCC2)n1	19291954	ACLFGZNQPASWDM-INIZCTEOSA-N	437.566	0.397	0	40	ICAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCC(O)CC1	57608871	KALOURYAQLATIM-IBGZPJMESA-N	444.492	0.724	0	40	ICAB	
O=c1occ(CN2CCSCC2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1	79473676	YRQCGWWJICXPSA-INIZCTEOSA-N	443.591	0.199	0	40	ICAB	
COC(=O)CN1CCC2(CC1)COc1ccccc1S(=O)(=O)N(CC(=O)OC)C2	96145224	PFBZISLSRBNQRQ-UHFFFAOYSA-N	426.491	0.498	0	40	ICAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)C[C@@]2(CCN(C(=O)c4ccnn4C)C2)C3)cc1	306145096	ZXYKTMUDAMSURV-QFIPXVFZSA-N	436.472	0.284	0	40	ICAB	
O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1	9464829	BVSBCULJRMCZAL-KBPBESRZSA-N	437.543	0.971	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)c(C)c1	9489735	XITZBVJKHJPEAM-GOSISDBHSA-N	446.529	0.786	0	40	ICAB	
COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1	9576756	AATSFAZGIXIMQU-IBGZPJMESA-N	447.513	0.865	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)NC(=O)NC1	12980479	RWUZDQVPNRPCRM-UHFFFAOYSA-N	437.474	0.758	0	40	ICAB	
O=C(CCNS(=O)(=O)c1ccccc1)OCCN1C(=O)c2ccccc2S1(=O)=O	13001936	MPYXQKOSARXKRA-UHFFFAOYSA-N	438.483	0.743	0	40	ICAB	
O=C(CCCCC(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ncccn2)CC1	13895250	ZHDGPTUOMQAJFA-UHFFFAOYSA-N	438.536	0.824	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(C(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)no1	26003855	OGRXQXRVNQQPEY-HOTGVXAUSA-N	431.493	0.631	0	40	ICAB	
O=C(NCc1ccc(OC[C@@H]2CCCO2)cc1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	48260631	SNPKRMVRNSCIKR-SCTDSRPQSA-N	436.530	0.896	0	40	ICAB	
COC(=O)Cn1/c(=N/C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2cc(OC)ccc21	101345255	JGGJDTWSRYPURN-AKDSAVJFSA-N	441.531	0.983	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1	104896747	LFEUICHQZGNOHD-CNFLGBHRSA-N	446.408	0.353	0	40	ICAB	
CC(C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)O	8792085	NUNQHNPNZZWQKS-BBRMVZONSA-N	430.465	0.425	0	40	ICAB	biogenic
COc1cc(CCC(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC	13001312	QYJAVZATEHODQA-AWEZNQCLSA-N	429.491	0.834	0	40	ICAB	
CCn1c(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)nnc1N1CCOCC1	24829142	FYXMFVYHBHXIJM-AWEZNQCLSA-N	429.568	0.405	0	40	ICAB	
O=C(NC[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)OCC1c2ccccc2-c2ccccc21	144983210	USLKEBRNVKYNDJ-OMZCGLGVSA-N	429.425	0.460	0	40	ICAB	
CC(=O)N1CCN(C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)[C@@H](C(=O)N(C)C)C1	257269112	MOPOCKANIHYDDM-OAHLLOKOSA-N	429.443	0.928	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12	504783808	LTWFCHNUFKBWJB-JKXQAPCPSA-N	448.435	0.606	0	40	ICAB	biogenic
CC(C)(C)OC(=O)NCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1857794408	ZVWFIDAJVKIZRL-ZDUSSCGKSA-N	444.444	0.941	0	40	ICAB	
CCOC(=O)[C@](NC(=O)c1ccccc1)(c1c(N)n(C)c(=O)n(C)c1=O)C(F)(F)F	2331254	URSGGWURHMCABH-QGZVFWFLSA-N	428.367	0.417	0	40	ICAB	
COc1nc2c(ccn2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	5810413	ARQVUVRDISQHNJ-ATNYBXOESA-N	437.405	0.068	0	40	ICAB	
CN(C)CCNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(C(=O)c3cccc(Cl)c3)C[C@H]12	2055729643	GUENEGPDENDQRY-GVDBMIGSSA-N	427.954	0.893	0	40	ICAB	
COc1cc(C(=O)OCC(=O)NC(N)=O)cc(CN2C(=O)c3ccccc3C2=O)c1OC	3450742	OASXIZVCABSIGM-UHFFFAOYSA-N	441.396	0.852	0	40	ICAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	9409546	RLLYCFGKKKSQQZ-UHFFFAOYSA-N	430.442	0.490	0	40	ICAB	
COC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	13424305	NEMGDAPNWPUQFO-FVQBIDKESA-N	437.493	0.277	0	40	ICAB	
NC(=O)N1c2ccccc2C[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc21	35644043	CMBFCYCIYDPVRG-DWGVPJFMSA-N	430.413	0.409	0	40	ICAB	
CC1=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](c2cn(C)nc2C)n2ncnc2N1	36621335	JRCLLRSITMLGMV-INIZCTEOSA-N	428.478	0.895	0	40	ICAB	
CCOC(=O)CNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1cccc(C(F)(F)F)c1	96012331	VOMJNHJEPJREGV-GFCCVEGCSA-N	439.412	0.297	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12	504783800	LTWFCHNUFKBWJB-BCJZVPSXSA-N	448.435	0.606	0	40	ICAB	biogenic
NC(=O)C[C@H]1CN(C(=O)Cn2cnc3ccccc3c2=O)C[C@H]1OC(=O)c1ccccc1	643587072	SFPDEYFTSYFBTJ-QFBILLFUSA-N	434.452	0.956	0	40	ICAB	
CCc1ccc(OC[C@@H](O)Cn2c(SC[C@@H](C)O)nc3c2c(=O)[nH]c(=O)n3C)cc1	8934274	CGKSMTXQAXNVHM-OCCSQVGLSA-N	434.518	0.899	0	40	ICAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	9495397	WLPQYUJXERYAGZ-SNVBAGLBSA-N	430.852	0.851	0	40	ICAB	
CCOC(=O)C1=C(CN(Cc2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)NC(=O)NC1	12887669	VFBMBFCMTRJKLM-OAHLLOKOSA-N	437.518	0.814	0	40	ICAB	
COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C(N)=O)cc2)N2CCOCC2)cc1	23107570	KALRBZFHDKBZQG-IBGZPJMESA-N	426.473	0.922	0	40	ICAB	
O=C1CCCN1c1ccc(S(=O)(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	23718101	QMBLRNPPODJMDC-MRXNPFEDSA-N	427.548	0.307	0	40	ICAB	
COc1nc(CNS(=O)(=O)c2ccc(-n3cccn3)cc2)nc(N2CCOCC2)n1	575606811	LUVDFJBVKGFONK-UHFFFAOYSA-N	431.478	0.381	0	40	ICAB	
O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)N[C@H]1CCS(=O)(=O)C1	3531394	VXEJSIJFKFSDEH-AVRDEDQJSA-N	441.509	0.980	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccco2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4293459	RDSVABCHEGNUBB-YTGMWSOZSA-N	441.389	0.093	0	40	ICAB	
COc1ccc(CCNC(=O)C(=O)Nc2cc(C)nn2-c2nc(C)cc(=O)[nH]2)cc1OC	9037419	LGYKMIFZEWNSFV-UHFFFAOYSA-N	440.460	0.887	0	40	ICAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)N1CCCC1	12515048	MFUKSUCLJRGANI-HNNXBMFYSA-N	439.534	0.941	0	40	ICAB	
COCC(=O)N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12857890	UNGSEECVGPJPKR-LBPRGKRZSA-N	448.339	0.433	0	40	ICAB	
CCS(=O)(=O)N(C)CCCNC(=O)C(=O)Nc1ccccc1N1CCN(C)CC1	58010469	XKHJKNIHTKJISW-UHFFFAOYSA-N	425.555	0.165	0	40	ICAB	
CNc1ccc(S(=O)(=O)NC)cc1NS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1	58165880	QQPVFBYDVPRZSS-UHFFFAOYSA-N	448.548	0.345	0	40	ICAB	
COc1cccc(CC(=O)N2CCC3(CC2)[C@@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)N3C)c1	96262270	NNQAUXNROLCBBI-ZWKOTPCHSA-N	435.546	0.579	0	40	ICAB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](N3CCC4(CC3)OCCO4)C2=O)c1	96301181	QYOAUFZHZRFMRS-INIZCTEOSA-N	432.429	0.731	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCN2CCN(C(=O)[C@@H]3CCc4n[nH]cc4C3)CC2)cc1	534581353	HIMLZWHWTBSAAC-QGZVFWFLSA-N	431.562	0.946	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ncccc2O)CCCCOC[C@H](O)[C@@H]1O	643584587	FYRNQMXPEWNMRU-BJLQDIEVSA-N	439.509	0.015	0	40	ICAB	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](NC(=S)SCc2ccccc2)[C@H]1O	4822992	AEYRIHZIRFACRE-GNNTXSLPSA-N	432.531	0.836	0	40	ICAB	
CCOC(=O)C(C(=O)OCC)[C@H]1CS(=O)(=O)C[C@@H]1C(C(=O)OCC)C(=O)OCC	8399256	HVAYKSQZICOOFW-RYUDHWBXSA-N	436.479	0.132	0	40	ICAB	
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCNC1=O	8860747	LLPIEANMEPJOBN-UHFFFAOYSA-N	426.476	0.493	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1	12080791	FWQJKTSPBMKZTA-IBGZPJMESA-N	431.514	0.817	0	40	ICAB	
N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1	12619242	HEVMICVOMKVHMA-OALUTQOASA-N	430.530	0.511	0	40	ICAB	
O=C(c1cccc(F)c1)N1C[C@H]2CCCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)[C@H]2C1	13265866	WCGJKCLAFSDVDG-PVAVHDDUSA-N	430.523	0.879	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	13677187	LOQCEPHTAGITCV-UHFFFAOYSA-N	444.579	0.928	0	40	ICAB	
COCCN(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)[C@H]1CCS(=O)(=O)C1	14228703	VZKBEJQLZIGHMD-YWZLYKJASA-N	435.502	0.042	0	40	ICAB	
O=C(CCN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccc(N2CCCC2=O)cc1	22780963	OKGIFPXUTDHAIP-UHFFFAOYSA-N	443.548	0.618	0	40	ICAB	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)S(=O)(=O)c1ccccc1	23161175	QMLKSDNTVWOAOI-UHFFFAOYSA-N	437.543	0.840	0	40	ICAB	
CC(C)OC[C@@H](O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	9209823	WLSISZJSGGPQLI-KRWDZBQOSA-N	442.520	0.536	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)NC(=O)N[C@@H]1C	9441218	HNEFPEBPQZQTJR-WTNCMQEWSA-N	437.474	0.638	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccnc2)c1	9519518	UEZSJKVUHZWZDG-IBGZPJMESA-N	446.529	0.868	0	40	ICAB	
NC(=O)c1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)n2)cc1	13121283	LYUATFFHRNMUFU-KRWDZBQOSA-N	440.485	0.659	0	40	ICAB	
CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCC(C(N)=O)CC3)cc2)C1=O	13693570	CTWVEEKHEHFXTG-UHFFFAOYSA-N	429.520	0.275	0	40	ICAB	
COc1ccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1	20503740	PTJQVSGWRWCBNI-UHFFFAOYSA-N	426.477	0.389	0	40	ICAB	
Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)NCc1ccnc(N2CCOCC2)c1	48265670	XIBYMTHNFHBAHI-UHFFFAOYSA-N	437.504	0.926	0	40	ICAB	
COCCn1nnn(-c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)c1=O	77100138	DWSZRKSYXDUVOJ-UHFFFAOYSA-N	431.474	0.878	0	40	ICAB	
Cn1c(=O)c2c(ncn2Cc2nnc(SCC(=O)O)n2-c2ccccc2)n(C)c1=O	95946450	AWVNBGWLWNWAIM-UHFFFAOYSA-N	427.446	0.239	0	40	ICAB	
Cn1nnc2c(N3CC(C(=O)Nc4nc5ccc(S(C)(=O)=O)cc5s4)C3)ncnc21	96096755	IOPIPDHXQKVOSW-UHFFFAOYSA-N	444.502	0.846	0	40	ICAB	
COc1cccc(N2C(=O)[C@H]3NN=C(C(=O)CN4C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	100492825	VTMLAOFAUGAJEH-WMZOPIPTSA-N	432.392	0.378	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	104846876	NWBCSTDYTQBICF-QYUDBREXSA-N	448.435	0.412	0	40	ICAB	
NC(=O)c1ccsc1NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	9209140	YJEXSMRXLNVVMF-INIZCTEOSA-N	430.486	0.912	0	40	ICAB	
O=C(NCc1ccccn1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	9489777	UMDFVVCGVOXFBC-QGZVFWFLSA-N	436.465	0.390	0	40	ICAB	
CCOC(=O)C1=C(Cn2cnc3c2c(=O)n(C)c(=O)n3C)NC(=O)N[C@H]1c1cccs1	10392960	ZNCTXNCPGLMQEI-ZDUSSCGKSA-N	444.473	0.367	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3cc(Cl)c(C)n3)[C@@H]2SC1	19637227	OPRDUUDHDNBZRG-WLTZMBQTSA-N	442.881	0.708	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)[nH]nc2-3)cc1	38670600	DTIAORBDJNPXAA-CQSZACIVSA-N	445.501	0.475	0	40	ICAB	
C[C@@](O)(CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)CN1CCOCC1	72306603	UJVAATGSEWGPBY-LJQANCHMSA-N	429.514	0.423	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)cc1	101361115	QNSWCCCHTNXZTQ-BZLDKRAPSA-N	429.381	0.877	0	40	ICAB	
COc1nc2c(ccn2[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	5810410	ARQVUVRDISQHNJ-BORJPKMPSA-N	437.405	0.068	0	40	ICAB	
COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2	12080747	ININXUHNCXQKCP-LJQANCHMSA-N	441.440	0.655	0	40	ICAB	
CCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NCCn2nc4c(C)cc5ccccc5n4c2=O)[C@@H]3C1=O	19527024	ORSZAVQVDTUTDS-ZVVFGRKBSA-N	447.495	0.876	0	40	ICAB	
NC(=O)c1ccsc1NC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	25403935	SCPYUTPFGZMDNX-MRXNPFEDSA-N	430.486	0.770	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCN(CC(=O)NCC(=O)Nc2c(C)cccc2C)CC1	36799884	PDEDVQLSZMXGFJ-UHFFFAOYSA-N	439.582	0.562	0	40	ICAB	
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	59732234	NLZCOTZRUWYPTP-AOIWZFSPSA-N	446.408	0.353	0	40	ICAB	biogenic,in-vitro
Cc1ccc2nc(COCC(=O)N3CC[C@@](C)(O)[C@H](n4ccc(O)nc4=O)C3)[nH]c2c1	257266440	MDAOLCQNBCDUNF-IIBYNOLFSA-N	427.461	0.875	0	40	ICAB	
COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(S(=O)(=O)c1cccc(F)c1)CC2	1772595950	VBEIRUBMGWDKLR-GOSISDBHSA-N	440.541	0.411	0	40	ICAB	
COc1ccc(NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cc1	6073909	JOJWJTQLNWZNRE-QRVBRYPASA-N	439.417	0.992	0	40	ICAB	
Cc1cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1-c1ccc(Br)cc1	8710221	WBFHBKTWQOANTO-UHFFFAOYSA-N	431.250	0.695	0	40	ICAB	
CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	8747273	OETUYVTUUIMLSP-UHFFFAOYSA-N	426.495	0.540	0	40	ICAB	
O=C(Cn1nnn(-c2ccccc2)c1=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	8920485	XKJOYGPSRAFNKD-SFHVURJKSA-N	427.486	0.645	0	40	ICAB	
O=C(CC(=O)NCCOC(=O)Nc1ccncc1)NCCOC(=O)Nc1ccncc1	9034287	ZNWYAZOXDFNERZ-UHFFFAOYSA-N	430.421	0.896	0	40	ICAB	
C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)N1CC(=O)Nc2ccccc21	12908911	PHMXEGSBSQMRLI-GFCCVEGCSA-N	430.442	0.401	0	40	ICAB	
NC(=O)c1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)n2)cc1	13121282	LYUATFFHRNMUFU-QGZVFWFLSA-N	440.485	0.659	0	40	ICAB	
Cc1ccc2cc(C)c3nn(CCNC(=O)CN[C@@H]4CCS(=O)(=O)C4)c(=O)n3c2c1	19234283	FSYXRUYJQYFMQF-MRXNPFEDSA-N	431.518	0.159	0	40	ICAB	
NC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCCC4)cc3)C2)CC1	36357590	NNGICYLNNISBLN-MRXNPFEDSA-N	448.545	0.548	0	40	ICAB	
Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21	40267671	BAVVFWVBQSRDGO-FZKQIMNGSA-N	435.502	0.807	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccco2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	245240654	RDSVABCHEGNUBB-BMGDNIKJSA-N	441.389	0.093	0	40	ICAB	
CC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CN(C(=O)[C@H]1CCCN(CC(N)=O)C1)CC[C@H]2O	257329594	XKRJNEYUGSQBDE-YDLBFBONSA-N	442.560	0.408	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCOCC3)C2)cc1	408595554	SERMPMMEGHANCD-QGZVFWFLSA-N	425.551	0.934	0	40	ICAB	
O=C(NCCS(=O)(=O)N1CCSCC1)c1c(-n2cnnn2)sc2c1CCC2	524733347	JPWVURJBYXBIQA-UHFFFAOYSA-N	428.565	0.321	0	40	ICAB	
O=C([C@H]1CC(=O)N(C2CCOCC2)C1)N1CCN(c2nc(O)c(F)c(C3CC3)n2)CC1	1888878955	NVLQJCRJAQEODH-AWEZNQCLSA-N	433.484	0.875	0	40	ICAB	
CCCCN(C(=O)CSc1nnnn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3365846	HTIQQPBGIYELDC-UHFFFAOYSA-N	444.521	0.616	0	40	ICAB	
O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N[C@H]1CCS(=O)(=O)C1	12321329	ZVTPDHYGCOTGCH-NSHDSACASA-N	433.508	0.929	0	40	ICAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\C(=O)OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	13998317	VMZDXUQFCYAKQW-BXBOZWQASA-N	446.481	0.940	0	40	ICAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	18127039	PTXOSRQJZMUILZ-OALUTQOASA-N	440.500	0.871	0	40	ICAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CC(=O)N(Cc2ccco2)C1	18151368	RKSSSFHKEWFXMR-QGZVFWFLSA-N	447.513	0.965	0	40	ICAB	
NC(=O)CSc1ccccc1NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1	23254165	YHCWATPAHKXEMG-UHFFFAOYSA-N	433.578	0.833	0	40	ICAB	
O=c1n(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nnn1-c1cccs1	58160783	PISCYYSBEMCUBD-UHFFFAOYSA-N	438.510	0.984	0	40	ICAB	
CNC(=O)[C@H]1CN(CC2(O)CCN(c3ccc(F)cc3)CC2)CCN(S(C)(=O)=O)C1	585282495	FDHLRZNSVZCATK-INIZCTEOSA-N	442.557	0.096	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cccnc2O)CCCCOC[C@H](O)[C@@H]1O	643913078	UEZIPJADRSVHGD-FHWLQOOXSA-N	439.509	0.015	0	40	ICAB	
COc1ccccc1C1=NO[C@@H](Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)C1	9327439	ZCPVNLLXMRBMDG-CYBMUJFWSA-N	442.476	0.430	0	40	ICAB	
CC[C@@]1(C)NC(=O)N(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)C1=O	18553514	RJOFCMZVOJQDDE-HXUWFJFHSA-N	427.417	0.251	0	40	ICAB	
COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O	23078765	IBZPTHHXYWSPRV-LRTDBIEQSA-N	431.445	0.996	0	40	ICAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(CC(=O)N(C)C)CC1)cn2CC(=O)O	36360358	IKWIQRSGIADUCK-FQEVSTJZSA-N	432.477	0.566	0	40	ICAB	
Cc1ccc(-n2cnnn2)cc1NC(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1	65515665	XRTBEIYSIVFABI-UHFFFAOYSA-N	428.478	0.904	0	40	ICAB	
CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	100262083	SJJNMJCLZYZKRT-DLRJPAPCSA-N	429.381	0.877	0	40	ICAB	
CCCN1CCC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548891011	VQSZVXTZMJFQQI-SJORKVTESA-N	437.562	0.954	0	40	ICAB	
Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)ccc1=O	9502689	DNXJBYVBZDRETA-UHFFFAOYSA-N	430.408	0.946	0	40	ICAB	
O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9612490	RRFSRKAUGYQIJU-UHFFFAOYSA-N	436.446	0.033	0	40	ICAB	
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	9783742	ABAPHAGLANRBEN-INIZCTEOSA-N	427.486	0.760	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)CCN1C(=O)COc2ccccc21)[C@@H]1CCS(=O)(=O)C1	12791667	BDABKXFIARXISP-HUUCEWRRSA-N	438.502	0.769	0	40	ICAB	
Cc1cccc(CC(=O)N2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(S(C)(=O)=O)C4)C2)c1	19234623	XIBWNWKMYWLKQH-MRXNPFEDSA-N	430.530	0.955	0	40	ICAB	
COC(=O)CN1CCN(CCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)CC1	22932960	BXQBHZHJLONUNL-UHFFFAOYSA-N	441.506	0.749	0	40	ICAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nn2c(=O)cc(C)nc2s1	32774507	CTGIHWXBUFYGQX-UHFFFAOYSA-N	448.457	0.616	0	40	ICAB	
C[C@H](Oc1cccc(F)c1)C(=O)N[C@H](C)C(=O)N1CCC[C@H](C(=O)CS(C)(=O)=O)C1	57775019	WKVWILKZQJXTNI-ILXRZTDVSA-N	442.509	0.950	0	40	ICAB	
COc1ccc(N([C@H](C)C(=O)NCCCN2CCOCC2)S(C)(=O)=O)cc1OC	220237712	VRTZRMAHDGJPCR-OAHLLOKOSA-N	429.539	0.697	0	40	ICAB	
CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[C@H](O)[C@@H](n4ccnc4)CC3)cc2)CC1	257234875	GVKUXIUBASDDAK-PMACEKPBSA-N	447.561	0.657	0	40	ICAB	
COCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1c(C)cc(C)cc1C	3017132	FIAXSBRARWCMJK-INIZCTEOSA-N	427.523	0.228	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC(N)=O)ccc2Cl)C[C@@H](C)O1	3381169	WFVAMZPNNVDNGN-NXEZZACHSA-N	433.870	0.490	0	40	ICAB	
CN(C)c1nc(O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)nc(N(C)C)n1	5648773	XPJZQFNFMGKQIH-VJTDZRGJSA-N	425.486	0.779	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)c2)C[C@@H](C)O1	9506927	SWTFFPIKBNEFHF-HBUWYVDXSA-N	430.548	0.792	0	40	ICAB	
COC(CNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)OC	10219925	PBFQEXJHOVTXTQ-UHFFFAOYSA-N	442.881	0.628	0	40	ICAB	
Cn1c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc21	12428118	OFTCNNWBQAESFS-UHFFFAOYSA-N	430.486	1.000	0	40	ICAB	
COc1ccc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1NS(C)(=O)=O	12748728	PYBZIERRBDQEIO-UHFFFAOYSA-N	435.505	0.515	0	40	ICAB	
CC(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12802391	QLPKUCODOIJCAH-STQMWFEESA-N	427.479	0.102	0	40	ICAB	
COc1ccc2c(c1)O[C@@]1(CCC(=O)N([C@@H](C)C(=O)N3CCN(C)CC3)CC1)NC2=O	72327483	LLHWLFPKMAYIFE-OYHNWAKOSA-N	430.505	0.689	0	40	ICAB	
O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCCCN1CCOCC1	78999931	CFHAXZKGQIKHEN-UHFFFAOYSA-N	428.507	0.782	0	40	ICAB	
CC(C)(C)C(=O)NCC(=O)NCCN(Cc1ccccn1)C(=O)CNC(=O)C(C)(C)C	95451262	IWGLQAKJOHVTOT-UHFFFAOYSA-N	433.553	0.851	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1	95475478	JUPDMYVKJPXHNZ-ONGXEEELSA-N	441.307	0.982	0	40	ICAB	
CN1CCCN(C[C@]2(O)CCCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)CC1	257281913	ORLFBJNXJPUSNA-QFIPXVFZSA-N	430.553	0.649	0	40	ICAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1	3343997	SNDKOCUTXFLZEF-UHFFFAOYSA-N	441.473	0.908	0	40	ICAB	
NC(=O)c1nn(-c2ccccc2)nc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21	3618487	QLTXRANQLDXOMH-UHFFFAOYSA-N	444.415	0.987	0	40	ICAB	
Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1[C@@H]1CCS(=O)(=O)C1	9908527	CTQNAXQQAURBTI-CYBMUJFWSA-N	433.490	0.095	0	40	ICAB	
C[C@@H](C(=O)N1CCC(C(N)=O)CC1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2	12086048	JUEKTUNSHZKFFW-RCDICMHDSA-N	427.505	0.663	0	40	ICAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1=CN2CCS(=O)(=O)N=C2C=C1	12686290	FBXKJWDQJSQBEE-UHFFFAOYSA-N	436.515	0.907	0	40	ICAB	
O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N1CCN(C[C@@H]2CCCO2)CC1	32987911	HSISRLQQROADLC-INIZCTEOSA-N	441.525	0.783	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ncccn3)CC2)cc1	58357795	NVZIJYGLFMPOFH-HNNXBMFYSA-N	447.517	0.987	0	40	ICAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C(N)=O)[C@@H]1c1ccccc1	2216701	YZOULDCEECZEST-VZVUQDNOSA-N	447.516	0.862	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CN(C(C)=O)C3)CC2)cc1OC	72307128	LFMIEYGMIWIEHF-UHFFFAOYSA-N	425.507	0.451	0	40	ICAB	
COCCN1C[C@@H](C(=O)N2CCC3(CC2)CNC(=O)c2ccc(OC)cc2O3)CC1=O	72393335	ZFNAFCWCDBLKSD-HNNXBMFYSA-N	431.489	0.674	0	40	ICAB	
CN(C)c1nc(N2CCOCC2)ncc1NC(=O)COc1ccc(-n2cccn2)nn1	224361269	UCVJNFKYULNDTK-UHFFFAOYSA-N	425.453	0.372	0	40	ICAB	
O=C(c1cnc(O)n(-c2ccccc2)c1=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1	575610981	QTHFQRJIKNYHBC-UHFFFAOYSA-N	445.443	0.271	0	40	ICAB	
COc1ccc(OCCN(C)C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)cc1	585289507	JKSNPTXZUAIFKP-RTWAWAEBSA-N	436.530	0.802	0	40	ICAB	
COc1ccc(CC(=O)N(Cc2cccc(F)c2)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	643587396	DPOZTNYRFHEHKP-PBLZTVTNSA-N	449.475	0.248	0	40	ICAB	
COc1ccccc1C1=NO[C@@H](Cn2c(N(C)CCO)nc3c2c(=O)n(C)c(=O)n3C)C1	1273753	ZDPQSMPZLHZIPO-CYBMUJFWSA-N	442.476	0.064	0	40	ICAB	
CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NCCC(=O)Nc1nccs1)O[C@@H]1OC(C)(C)O[C@H]21	2667101	QBKNZJCSBINFFI-NLRWUALESA-N	427.479	0.984	0	40	ICAB	biogenic
CCOC(=O)CNC(=O)[C@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	6546877	POBDJEKBZNVHOZ-NSHDSACASA-N	433.490	0.847	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(I)c2)n(C)c1=O	9349655	RVWIALAXYLYUJO-UHFFFAOYSA-N	439.213	0.677	0	40	ICAB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)/C=C/C(=O)O)ccc3N3CCC[C@H]32)C1=O	9429661	CIZNNSMPQWUGIF-KIUWMYQTSA-N	426.429	0.828	0	40	ICAB	
COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1	9576751	AATSFAZGIXIMQU-LJQANCHMSA-N	447.513	0.865	0	40	ICAB	
S=C(NCc1ccccc1)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1	9762057	UJKQLMXVMIIVNV-UHFFFAOYSA-N	430.538	0.536	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c2)C[C@@H](C)O1	12567007	SWTFFPIKBNEFHF-IYOUNJFTSA-N	430.548	0.792	0	40	ICAB	
CCN(CC)C(=O)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	89967626	AEJBZBOCQKZVCN-UHFFFAOYSA-N	432.568	0.038	0	40	ICAB	
CN(CC(=O)N1[C@@H]2CC[C@@H]1c1cnc(N3CCOCC3)nc1C2)[C@@H]1CCS(=O)(=O)C1	100121262	FDGNEEOHZCRKOL-IIDMSEBBSA-N	435.550	0.020	0	40	ICAB	
NC(=O)CC[C@@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCNC1=O	643584701	HWDOEROLJFDGLT-HOTGVXAUSA-N	440.541	0.727	0	40	ICAB	
CCCOC(=O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1	10386322	XAHNVAMVRUTDNG-CYBMUJFWSA-N	431.449	0.228	0	40	ICAB	
CC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)c1	20851348	LSISJYAFZOHFDX-AWEZNQCLSA-N	434.474	0.614	0	40	ICAB	
CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	20896764	VXLJWCXTRQXLDM-GFCCVEGCSA-N	426.495	0.538	0	40	ICAB	
Cn1c([C@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)NCc2ccccc2Cl)c1=O	23141258	PAUIVXRCAHVCBM-AWEZNQCLSA-N	441.941	0.691	0	40	ICAB	
COc1ccc(-n2ncc(C(=O)NCCN3CCS(=O)(=O)CC3)c2C(F)(F)F)nn1	58392281	GNZXASWOEJSFAX-UHFFFAOYSA-N	448.427	0.150	0	40	ICAB	
CCOC(=O)CNC(=O)[C@H]1COCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C[C@H](C)O2	108173257	BMBLHXTUHSYLGG-XHDPSFHLSA-N	446.909	0.732	0	40	ICAB	
Cc1ccc(S(=O)(=O)NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	8615727	AUXCMXLDJQYHMK-UHFFFAOYSA-N	435.510	0.159	0	40	ICAB	
CCn1cc(C(=O)NCC(=O)N2CCC(C(=O)OC)CC2)c(=O)c2cc3c(cc21)OCO3	9304638	HZNXNPKTMZWQSK-UHFFFAOYSA-N	443.456	0.892	0	40	ICAB	
COc1ccc(C(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2OC)cc1	12080716	HVYHQIGRDLNSII-LJQANCHMSA-N	427.457	0.935	0	40	ICAB	
CN(CC(=O)N1[C@H]2CC[C@@H]1Cn1c(nc3ccccc3c1=O)C2)[C@@H]1CCS(=O)(=O)C1	12086305	KVBRGOZTMHIWQZ-ARFHVFGLSA-N	430.530	0.431	0	40	ICAB	
CCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCc1ccccc1	12137538	RLOHUTKKQLQPKD-INIZCTEOSA-N	449.529	0.707	0	40	ICAB	
O=C(CSCc1ccccc1)NCCS(=O)(=O)N1CCN(c2ncccn2)CC1	12444992	SCLOGJXCGRHKPR-UHFFFAOYSA-N	435.575	0.978	0	40	ICAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)CC1	13682874	FRIAJFFICFYJBF-ZDUSSCGKSA-N	429.520	0.160	0	40	ICAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19374598	REVSDDYZQIVWTQ-UHFFFAOYSA-N	443.481	0.904	0	40	ICAB	
O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	22930271	FNLFOSSIJSCLFU-HXUWFJFHSA-N	433.574	0.917	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1	34858947	WPMOPVGTHQITOK-UHFFFAOYSA-N	444.560	0.341	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C[C@@H]2CN(c3cnccn3)C[C@@H]2C1	1888921731	JLGGUDMYRQNYNI-HDICACEKSA-N	443.529	0.706	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1ccccc1C	2332242281	YPJLEVRABGMMOS-UFYCRDLUSA-N	445.564	0.619	0	40	ICAB	
COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1OC	8755026	KPSPMSWGXDYICE-UHFFFAOYSA-N	445.519	0.775	0	40	ICAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CSc2nnc(N)s2)c1	9492363	LKQHBKOEVOZXQC-UHFFFAOYSA-N	431.521	0.645	0	40	ICAB	
COc1cccc(OCC(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)c1	12164467	DITNMMYORIPMGN-UHFFFAOYSA-N	449.533	0.522	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)CCN1C(=O)COc2ccccc21)[C@@H]1CCS(=O)(=O)C1	12791682	BDABKXFIARXISP-LSDHHAIUSA-N	438.502	0.769	0	40	ICAB	
CNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1	30706113	JMJAIOAMMOFSPY-IBGZPJMESA-N	430.530	0.166	0	40	ICAB	
CN1CCN(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3C(C)(C)C)CC2)CC1	40121116	ODNVSPKCZYIEHL-UHFFFAOYSA-N	438.598	0.766	0	40	ICAB	
NC(=O)N1c2ccccc2C[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21	44020013	CMBFCYCIYDPVRG-PORHTEBOSA-N	430.413	0.409	0	40	ICAB	in-vitro
CCN(CCO)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1I	97403702	DQPSEICMUKYBBG-UHFFFAOYSA-N	426.276	0.996	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccco2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	103218294	RDSVABCHEGNUBB-ATIFRJIPSA-N	441.389	0.093	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc4nncn4n3)CC2)cc1	1565520720	IZQJVYIOERTHBJ-UHFFFAOYSA-N	429.506	0.727	0	40	ICAB	
CCn1nc(C)c(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1C	2037977745	BPOHLURGKOTCJP-KJWYOANISA-N	447.492	0.672	0	40	ICAB	
C[C@H](OC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12908155	QSLACTRHCMPVEH-SVKFGRERSA-N	427.504	0.658	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@@H]1CCS(=O)(=O)C1	15686879	ZIJBJNJIXBRIEG-UKRRQHHQSA-N	446.547	0.518	0	40	ICAB	
CCCn1c(N)c(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)[nH]c1=O	23825037	XHASTSWJGSORNJ-UHFFFAOYSA-N	440.426	0.948	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1	32987872	KIYLKRPTOSUFLK-MAUKXSAKSA-N	438.550	0.635	0	40	ICAB	
COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C/c2ccccc2)CC1	35997758	CSTPDMHLEBRYGR-RMKNXTFCSA-N	438.488	0.432	0	40	ICAB	
C[C@H](SCc1ccccc1)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	40154030	VKKHUUNHHDPCQO-KRWDZBQOSA-N	426.608	0.945	0	40	ICAB	
CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1	57773748	MINPRRZJGUNPCF-JXFKEZNVSA-N	428.537	0.585	0	40	ICAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC(O)(c4cccnc4F)CC2)[C@@H]3C1=O	72340072	RRLICWLSGWJGFJ-OIMFZILRSA-N	445.491	0.849	0	40	ICAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(C(=O)C2(n3cnnn3)CCCCC2)CC1	79473305	PUUMZQUTSQSJAK-GOSISDBHSA-N	426.477	0.843	0	40	ICAB	
O=c1onc(-c2nonc2NCCN[SH](=O)=O)n1-c1ccc(F)c(Br)c1	143379634	DZSGLLCYUXUZSB-UHFFFAOYSA-N	449.218	0.305	0	40	ICAB	
CCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1	206911176	HBTSIOJXBKBKQQ-UHFFFAOYSA-N	442.505	0.917	0	40	ICAB	
CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N(C)C[C@@H](O)CO)C2	643575049	DDZXIDJQZMIVCO-GOSISDBHSA-N	437.537	0.378	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)NC(=O)N[C@H]1C	9186308	XRQVSSPSGDXKAU-QWRGUYRKSA-N	443.453	0.554	0	40	ICAB	
CCNC(=O)N1CCC[C@@H](O)[C@H](NC(=O)c2ccc(OCCN3CCOCC3)cc2)C1	15671967	KODDJMWAGHPBNC-WOJBJXKFSA-N	434.537	0.682	0	40	ICAB	biogenic,in-vitro
CS(=O)(=O)N1CCc2c(nc([C@H]3CCN(C(=O)Cc4ccc(F)cc4)C3)[nH]c2=O)C1	19573048	IGYGVCADUMPQNF-AWEZNQCLSA-N	434.493	0.785	0	40	ICAB	
CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(Cl)c2)CC1	19818723	XAFOZODGXYIQNL-SFHVURJKSA-N	435.956	0.942	0	40	ICAB	
Cc1nn(C)cc1[C@H]1C[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)N(C)S(=O)(=O)N1	72335164	XFGGTXKBXBOLCM-WOJBJXKFSA-N	446.577	0.653	0	40	ICAB	
CN1C[C@H]2C3(CCN(C(=O)CCS(C)(=O)=O)CC3)CC[C@@]2(C(=O)N2CCCC2)C1	2055796211	RPVJAKRSMYCHDA-LAUBAEHRSA-N	425.595	0.994	0	40	ICAB	
CCOC(=O)CNC(=O)[C@@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1	6546564	ZEXKTOJAQOWFEY-SECBINFHSA-N	437.453	0.678	0	40	ICAB	
Cc1cc(C)c(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1	9283338	QAJABNDLRLWMMN-UHFFFAOYSA-N	433.852	0.886	0	40	ICAB	
CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	9600427	IKOARPKQRQVVNL-MRXNPFEDSA-N	446.957	0.261	0	40	ICAB	
O=C1CCCCCN1CC(=O)N1CCO[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1	19747333	DSCTZALABSDMIA-FQEVSTJZSA-N	428.533	0.965	0	40	ICAB	
COc1ccc(-c2cc(C(=O)NCCN3CCOCC3)nn2[C@H]2CCS(=O)(=O)C2)cc1	19797488	PGEMGKIHDPETAI-KRWDZBQOSA-N	448.545	0.980	0	40	ICAB	
O=C(c1ccco1)N1CCN(C(=O)c2c[nH]c(=O)n(Cc3ccccc3F)c2=O)CC1	90423993	GZAHPUHJXAHYGE-UHFFFAOYSA-N	426.404	0.915	0	40	ICAB	
Cc1c(CO)cccc1Nc1ccccc1C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	253598144	GQQNPPRHZMQONU-YKGACUOXSA-N	433.413	0.280	0	40	ICAB	
COC(=O)[C@@H]1CCCN(CC(=O)NCc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2)C1=O	1126046525	AXLRPFPGGIPPJH-RTBURBONSA-N	444.532	0.412	0	40	ICAB	
O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9390574	KWFAFBFOGJHGEL-UHFFFAOYSA-N	444.473	0.701	0	40	ICAB	
COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)NCc3cccnc3)c(=O)c2cc1OC	20762650	CITHWMUOUWSFOI-ZDUSSCGKSA-N	425.445	0.630	0	40	ICAB	biogenic
O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1	257263790	LRMMFMGGRUYTRA-NUJGCVRESA-N	442.438	0.710	0	40	ICAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1	9034089	PFAKDUZAVJIMCH-MYFIVHGGSA-N	438.458	0.167	0	40	ICAB	biogenic
CCOC(=O)CNC(=O)CSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C	9411588	KOXMUSSSPICDQZ-UHFFFAOYSA-N	449.514	0.527	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)c(C)c1	9489737	JJJBNERXRYEFHO-GOSISDBHSA-N	446.529	0.786	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCc2ccncc2)cc1	9715695	MDWVSUQWRRZKNL-INIZCTEOSA-N	432.502	0.676	0	40	ICAB	
CCn1c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc2cc(S(=O)(=O)N(C)C)ccc21	12627620	URYQXDGJKYDOMO-UHFFFAOYSA-N	445.505	0.102	0	40	ICAB	
CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(CC(=O)NC2CC2)CC1	14118223	DAKXMFYMDAOEDT-KRWDZBQOSA-N	428.580	0.474	0	40	ICAB	
NS(=O)(=O)c1ccc(Br)c(C(=O)N2CCN(c3ncccn3)CC2)c1	15701052	SGJFXFLRGGVJAX-UHFFFAOYSA-N	426.296	0.849	0	40	ICAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	18526018	ATWVBPMJNHEXEW-IRXDYDNUSA-N	435.477	0.610	0	40	ICAB	
CC(C)(C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	20548959	CVXVPBYFEXYYOY-GNEJLTCGSA-N	449.305	0.843	0	40	ICAB	
CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C	48302412	AZVHTJOJTFOPTG-UHFFFAOYSA-N	428.449	0.378	0	40	ICAB	
CCN1CCN(c2ccccc2NC(=O)NCCN2CCN(S(C)(=O)=O)CC2)CC1	58066414	PSRFBSUKSMMEQK-UHFFFAOYSA-N	438.598	0.527	0	40	ICAB	
COCCN1Cc2c(C(=O)N3CC[C@@H](N(C)C)C3)cnn2-c2ccccc2S1(=O)=O	306141683	WDTBPLHYHUKCMZ-OAHLLOKOSA-N	433.534	0.799	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1C	575420218	AQUGBILRCJLVNQ-LSDHHAIUSA-N	436.577	0.173	0	40	ICAB	
CC(=O)N[C@@H]1[C@@H](OC2CCCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4303646	SBJACEBXNZEQNU-KNJMJIDISA-N	429.466	0.992	0	40	ICAB	
CC(=O)N1CCN(C(=O)C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)(=O)C3)CC1	10219830	NFDSXVHEXZJFGW-UHFFFAOYSA-N	449.464	0.069	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N[C@H]1CCS(=O)(=O)c2ccccc21	11001534	UMTYTXOLCKSHMQ-KRWDZBQOSA-N	446.529	0.882	0	40	ICAB	
COc1ccc(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1	12624226	RLYAMZPTSOQLLI-GJZGRUSLSA-N	427.523	0.764	0	40	ICAB	
C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O	217650711	ICOXVXDTTNPHQX-MCIONIFRSA-N	430.461	0.202	0	40	ICAB	
Nc1nc(N)c2ncn([C@H]3CN(C(=O)c4ccc5[nH]c(C(F)(F)F)nc5c4)C[C@@H]3O)c2n1	257266574	MDOZKNXCVMFPKJ-QWRGUYRKSA-N	447.381	0.944	0	40	ICAB	
COc1cccc(C(=O)N2CCN(C(=O)[C@]3(OC)CCS(=O)(=O)C3)CC2)c1OC	1264250233	MEJSYUQGDACFHL-IBGZPJMESA-N	426.491	0.192	0	40	ICAB	
Cn1ccnc1S(=O)(=O)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1	1775972674	QQDFSHJTIIHXPX-UHFFFAOYSA-N	439.505	0.821	0	40	ICAB	
CS(=O)(=O)N[C@H]1C[C@H]2CN(C3CCC(F)(F)CC3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242200	QQMQHFCNBGVDJZ-BPUTZDHNSA-N	448.536	0.293	0	40	ICAB	
CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCCC(=O)O	8789949	QDUWSBZPFHRXMS-YJYMSZOUSA-N	433.461	0.542	0	40	ICAB	biogenic
Cn1c(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc(=O)n(C)c1=O	9409487	POJSKEIAKSNSOV-INIZCTEOSA-N	426.498	0.803	0	40	ICAB	
CCc1cccc(OC[C@@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1	10385069	KCLQSQPQRRKVPN-INIZCTEOSA-N	443.504	0.273	0	40	ICAB	
Cn1c(CCC(=O)O[C@@H]2CCOC2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	12534917	CQINMJGSOLPEAW-MRXNPFEDSA-N	437.474	0.386	0	40	ICAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	12690482	OOHMHHHPJAROCH-ZDUSSCGKSA-N	437.449	0.324	0	40	ICAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1	13028455	AUOKYCPCOXMREA-SJORKVTESA-N	435.546	0.808	0	40	ICAB	
COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)CC1	36370476	NICSQYZEBYOKMF-UHFFFAOYSA-N	426.477	0.075	0	40	ICAB	
O=C(NCCN1CCN(C(=O)COc2ccccc2)CC1)c1nc2ccccc2c(=O)[nH]1	49549423	QDSOIRVKEBNRBI-UHFFFAOYSA-N	435.484	0.876	0	40	ICAB	
O=C(NC[C@H]1CC(=O)N(C2CC2)C1)c1cccc(C(=O)NC[C@H]2CC(=O)N(C3CC3)C2)n1	508107137	SEVINFZECYTBDR-HUUCEWRRSA-N	439.516	0.563	0	40	ICAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(C(C)=O)CC1	12004589	TVVUJISBXJVJLU-UHFFFAOYSA-N	431.536	0.478	0	40	ICAB	
O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)N[C@@H]1CCS(=O)(=O)C1	13108818	KYRMUCJGJYRINN-CQSZACIVSA-N	440.543	0.861	0	40	ICAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(N)=O)[C@H]1c1ccco1	16682581	MHXFXWGMSXMKAB-SUIFULHWSA-N	427.438	0.048	0	40	ICAB	
CC1(C)NC(=O)N(CCCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1=O	24627749	KRQDHBSOSXVLFY-KRWDZBQOSA-N	444.488	0.608	0	40	ICAB	
CN1CCN(C(=O)CN2CCN(C[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)O)CC2)CC1	71281386	IIODAUIXIKPWLY-QGZVFWFLSA-N	449.527	0.247	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCc2cnn(-c3ccc(F)cc3)c2)C1	585291284	MSGUNSXAPZMPMG-RTWAWAEBSA-N	446.504	0.898	0	40	ICAB	
COc1ccc(S(=O)(=O)NC2CCN(c3cn(C)c(=O)n(C)c3=O)CC2)cc1OC	1889186368	OMAFHQWRPZQPJG-UHFFFAOYSA-N	438.506	0.049	0	40	ICAB	
O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12	6143118	ISQRJFLLIDGZEP-SHQCPXRQSA-N	432.381	0.050	0	40	ICAB	
CCOC(=O)c1ccc(N2CCn3c2nc2c3c(=O)n(CC(=O)OC)c(=O)n2C)cc1	9243419	AVXIWZUGNUYWNL-UHFFFAOYSA-N	427.417	0.398	0	40	ICAB	
COc1cccc(N2C(=O)[C@@H]3C(C(=O)CN4C(=O)c5ccccc5C4=O)=NN[C@H]3C2=O)c1	9289132	VTMLAOFAUGAJEH-SJLPKXTDSA-N	432.392	0.378	0	40	ICAB	
CCOC(=O)[C@@H]1CCCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C1	9507053	GHHQFWWGQFCTTD-MRXNPFEDSA-N	443.504	0.405	0	40	ICAB	
O=C(CSc1nnnn1C1CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	9728215	DKTYTEDEXWRVJF-UHFFFAOYSA-N	426.499	0.772	0	40	ICAB	
Cc1ccc(-c2[nH]c3c(c2-c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c(=O)n3C)cc1C	13736084	AZYRLHYIPFTZAB-UHFFFAOYSA-N	436.472	0.496	0	40	ICAB	
CN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)[C@@H]1CCS(=O)(=O)C1	23079135	MWXGDAHRTLNYBF-LLVKDONJSA-N	447.489	0.998	0	40	ICAB	
CC(C)NC(=O)N1CC[C@]2(CCn3c2nc2c(c3=O)CN(C(=O)c3cnn(C)c3)CC2)C1	306144423	ZERJEZJRMSPSKV-QFIPXVFZSA-N	439.520	0.641	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN2C(=O)OC3(CCN(C(=O)C4CC4)CC3)[C@H]2C1	1549161376	KMAZTDZUVNWTSK-OAHLLOKOSA-N	438.506	0.888	0	40	ICAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(S(C)(=O)=O)C2	1549167633	QOOAAWBBAISEIB-GOSISDBHSA-N	434.562	0.422	0	40	ICAB	
O=C(Cc1ccc(F)cc1)N[C@@H](CO)C(=O)N1CCC[C@@H](CNS(=O)(=O)C2CC2)C1	1637215129	SYIMAPVTBHKZBY-YJBOKZPZSA-N	441.525	0.166	0	40	ICAB	
NC(=O)c1oc(C(=O)O)c(I)c(=O)c1I	4416538	JQOFFHIPWNUDEI-UHFFFAOYSA-N	434.911	0.646	0	40	ICAB	
CCOC(=O)c1csc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1	6195241	HZYNRGBRQIGMFD-UHFFFAOYSA-N	438.491	0.335	0	40	ICAB	
CCOC(=O)N1CCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)CC1	11905996	MNLAUOSHAFOYML-UHFFFAOYSA-N	445.519	0.524	0	40	ICAB	
CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=S)Nc4ccccc4)CN32)CC1	15708614	HIILXBFFJQCXBQ-OTWHNJEPSA-N	444.605	0.469	0	40	ICAB	biogenic,in-vitro
COc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3)CC2)cc1	20464888	DSKYTSPXYITEET-WZYRSQIMSA-N	441.528	0.736	0	40	ICAB	biogenic,in-vitro
NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	103517936	SKXPXFPKMWAWBT-JJOMQTDWSA-N	432.864	0.115	0	40	ICAB	
CC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1	225517895	ZFTYEQILMJDCBG-UHFFFAOYSA-N	447.520	0.318	0	40	ICAB	
COCCn1cnc2cc(C(=O)N3C[C@H](O)[C@@H](n4cnc5c(N)nc(N)nc54)C3)ccc21	257320151	VVOZZKHQQYRJLW-GJZGRUSLSA-N	437.464	0.045	0	40	ICAB	
O[C@H]1[C@H](O)[C@H](O)CO[C@@]1(O)CNCCc1c[nH]c2ccc(OCc3ccccc3)cc12	5567543	XFWFNYDQKQTQMO-LUKWVAJMSA-N	428.485	0.681	0	40	ICAB	
O=C1N[C@@]2(CCC(=O)N(CC(=O)N3CCC4(CC3)OCCO4)CC2)Nc2ccccc21	12085622	PTEXBCBRZSUZTJ-OAQYLSRUSA-N	428.489	0.916	0	40	ICAB	
COc1cc(C(=O)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2CO)cc(OC)c1OC	12463234	DPULHNLEGSNNNS-UHOFOFEASA-N	436.417	0.376	0	40	ICAB	
CNC(=O)c1ccc(-c2ccc([C@H]3CN(C(=O)CN4CCOCC4)CCO3)nc2)cn1	19693531	PLBCLFKBNLLJLV-HXUWFJFHSA-N	425.489	0.735	0	40	ICAB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(CCN2CCCC2)CC1	22788769	PSCRHJSOAUZCSW-UHFFFAOYSA-N	436.578	0.561	0	40	ICAB	
COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(C(=O)c1ccc3nccn3c1)CC2	1772595362	PQKVUHRWXYYNBT-GOSISDBHSA-N	426.521	0.371	0	40	ICAB	
Cc1nc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)nc(O)c1F	1888890382	IROPMLFGOUAAOI-UHFFFAOYSA-N	449.464	0.794	0	40	ICAB	
Cc1cc(CC(=O)NC[C@H]2OC[C@@H](n3cc(C)c(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)on1	2037977792	JLFWENYDTRPHKA-TXCZRRACSA-N	434.449	0.373	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4802712	HLVGVJFVAKPFOZ-XDYICZGBSA-N	427.801	0.386	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)cc1	9986364	FNLUQPANCVKUGM-UHFFFAOYSA-N	444.513	0.941	0	40	ICAB	
O=C1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)NC(N2CCN(c3ccccn3)CC2)=N1	14607062	VJNZDUAZGPSYNT-MRXNPFEDSA-N	436.472	0.858	0	40	ICAB	
CC(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)N(C)C	23188899	RCKCBLPZARVNNI-KRWDZBQOSA-N	427.571	0.227	0	40	ICAB	
CC(=O)Nc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1	32717363	WYXFWJUPNICEKB-UHFFFAOYSA-N	431.518	0.922	0	40	ICAB	
COCCN(C(=O)CN(CCO)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	78800765	DGPSKSCIZHTJED-UHFFFAOYSA-N	433.509	0.253	0	40	ICAB	
CNC(=O)CN1CC2(CCN(C(=O)COC)CC2)COc2ccccc2S1(=O)=O	96263574	PMESXDHYHAFARZ-UHFFFAOYSA-N	425.507	0.071	0	40	ICAB	
O=C(NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@@H]1O)Nc1cccnc1	225439901	KHVJGFLIELWTJG-SZVRAQGESA-N	426.420	0.747	0	40	ICAB	biogenic,in-vitro
CN(C(=O)c1ccc2[nH]cnc2c1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1	257276185	NSRIPARFJYLIFD-CQURBHOASA-N	436.476	0.702	0	40	ICAB	
CC(=O)N1CCN(C(=O)c2cccc(N3CCCCS3(=O)=O)c2)[C@H](C(=O)N(C)C)C1	257286351	PLGBKQORAXRKBY-SFHVURJKSA-N	436.534	0.378	0	40	ICAB	
CCOCCNC(=O)[C@@H]1CC(=O)N(C)CC(=O)N(CC)CCOc2ccccc2C(=O)N1	643570858	UFHQVJANBODIPM-KRWDZBQOSA-N	448.520	0.027	0	40	ICAB	
O=C(NCc1cccs1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1	3027768	VMPMUWDMXTUNEJ-CYBMUJFWSA-N	429.545	0.979	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC(=O)c1cccn1C	9737250	WIYKATIBWJGHMW-UHFFFAOYSA-N	449.485	0.468	0	40	ICAB	
COc1ccc(N2C[C@@H](NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1	16047642	HYPUKDAVATWNSV-HNNXBMFYSA-N	432.502	0.990	0	40	ICAB	
O=c1c(C(c2ccncc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2	18141492	ACJIISHLOYDMTH-UHFFFAOYSA-N	429.483	0.998	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1C(N)=O	28743680	FBVSLVIXCFBCAR-UHFFFAOYSA-N	429.502	0.681	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1CCC(C)(C)C	2332242148	KQORQKAYEBCODW-ULQDDVLXSA-N	425.574	0.547	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	9127657	PESIRJXPXHDMNL-CHWSQXEVSA-N	427.479	0.102	0	40	ICAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc(C(=O)OC)c1	10370495	JEMQNGASVOWZNG-UHFFFAOYSA-N	427.479	0.717	0	40	ICAB	
CCc1ccc(C(=O)NCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1	12913653	AHLYBXGNTJAGLZ-UHFFFAOYSA-N	448.545	0.768	0	40	ICAB	
C[C@H]1Cc2cc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)ccc2N1S(C)(=O)=O	14116408	YGQCCUGJRZMJTN-YOEHRIQHSA-N	441.575	0.342	0	40	ICAB	
CN(CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1)[C@H]1CCS(=O)(=O)C1	32751270	ASMDCCWPJYWDDC-KRWDZBQOSA-N	426.514	0.027	0	40	ICAB	
CN(C)CC(=O)N1CCN(C(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1	32824275	IADPQIWNUOQCFT-UHFFFAOYSA-N	449.602	0.939	0	40	ICAB	
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)c(OC)c1	38828178	OVRJZJMZPPYDRI-LBPRGKRZSA-N	429.433	0.688	0	40	ICAB	
Cn1cc(I)c(=O)n(CC(=O)N2CC(=O)Nc3ccccc32)c1=O	89749776	SAOBAATWFYZCLR-UHFFFAOYSA-N	440.197	0.137	0	40	ICAB	
O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCCN(c3ccc(-n4cncn4)nn3)C2)CC1	96394809	MNQVLQZWRSEYER-MRXNPFEDSA-N	436.476	0.851	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12	247747467	QLVGCLALYCJYMZ-PZLCQPCBSA-N	446.891	0.505	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)NCCCN2CCOCC2)c(Cl)c1	408636376	PEMBLUVDKRMAIG-UHFFFAOYSA-N	449.957	0.482	0	40	ICAB	
Nc1nnc(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1	8767909	IZSAVQDHQRIREP-UHFFFAOYSA-N	429.549	0.550	0	40	ICAB	
CCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	9577087	RYPUVJAXYIFCGK-MRXNPFEDSA-N	429.495	0.083	0	40	ICAB	
C[C@@H](Oc1ccccc1)C(=O)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1	12165065	SVGASJDZZZLXOS-QGZVFWFLSA-N	433.534	0.902	0	40	ICAB	
COCCN1C[C@H](C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)CC1=O	19593339	WHFRVLBJEMDRJC-MRXNPFEDSA-N	429.473	0.934	0	40	ICAB	
COc1cccc([C@@H](CNC(=O)C2CCN(S(C)(=O)=O)CC2)N2CCOCC2)c1	44225445	MLDNLHZQWDRKCN-LJQANCHMSA-N	425.551	0.856	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224497124	FSEPJLSECRGODD-UHFFFAOYSA-N	445.519	0.670	0	40	ICAB	
CCn1cnc2c(N3C[C@@H]4CN(S(=O)(=O)c5c(C)nn(C)c5C)C[C@H]4C3)ncnc21	1888922060	IROHTLHLEFGGPO-HUUCEWRRSA-N	430.538	0.953	0	40	ICAB	
COc1ccc(OC)c(C(=O)COC(=O)[C@H](CO)NS(=O)(=O)c2ccc(F)cc2)c1	3344005	YMILUUDSGXYWIA-INIZCTEOSA-N	441.433	0.908	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)n(C)c1=O	9889952	CXYHJDLCHDFGHV-UHFFFAOYSA-N	438.488	0.701	0	40	ICAB	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)C1	11997397	CHTKXGSIXXBGOR-CYBMUJFWSA-N	430.504	0.717	0	40	ICAB	
C[C@H]1C[C@H](C)CN(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36391503	ONBXWDIMULGZNN-IRXDYDNUSA-N	445.607	0.964	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)C[C@@H](C)O1	36823682	GYOYVSJJIJQHJH-IYBDPMFKSA-N	443.570	0.170	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)O)cc1	105366983	YELXMXCHBJNWFW-CVEARBPZSA-N	439.538	0.371	0	40	ICAB	biogenic
CCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NCCn2nc4c(C)cc5ccccc5n4c2=O)[C@H]3C1=O	257367417	ORSZAVQVDTUTDS-FLFXDLLNSA-N	447.495	0.876	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1CSCC(=O)OCC(=O)Nc1ccc(Br)cn1	6177557	KZTKTWPHLHOPFR-UHFFFAOYSA-N	443.279	0.944	0	40	ICAB	
CCN(C(=O)CN1CCC(O)(Cn2cnc3ccccc32)CC1)[C@@H]1CCS(=O)(=O)C1	12234504	OOHKORHHXRRZMV-QGZVFWFLSA-N	434.562	0.899	0	40	ICAB	
COc1ccc(NC(=O)C(=O)NCCN2CCOCC2)cc1N1CCCCS1(=O)=O	36353333	IUTDCECYUTYNDK-UHFFFAOYSA-N	440.522	0.012	0	40	ICAB	
Cc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC(C(N)=O)CC3)CC1)NC2=O	72327949	WTSUBKUFLBOUGC-WNSKOXEYSA-N	441.532	0.972	0	40	ICAB	
CC[C@H](CO)N1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1	95448254	DNLXSJBGHSPMQV-MSOLQXFVSA-N	425.551	0.673	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1O	256080316	WACBUPFEGWUGPB-TXZRGUEPSA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
CC(C)[C@H](NC(=O)c1cc(Cl)ccc1OC[C@H](C)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O	257224896	FDVZKAZDABCYTN-OJXGSEEGSA-N	429.901	0.771	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N([C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575423215	OSAIYFITFHKPQK-KBPBESRZSA-N	437.561	0.369	0	40	ICAB	
CC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CN(c3cc(-n4ccnc4)ncn3)C2)cc1	575610127	SUZGINNLINFWJO-UHFFFAOYSA-N	448.487	0.603	0	40	ICAB	
CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1cccs1	2332242062	BOEBSPHQILLCHW-DZKIICNBSA-N	428.580	0.223	0	40	ICAB	
CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O	2617383	YXMQVBODKFBXOX-UHFFFAOYSA-N	438.506	0.757	0	40	ICAB	
CCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1CCS(=O)(=O)C1	8685079	GSPQFHIXCUAFMQ-HQHQJUQOSA-N	440.562	0.898	0	40	ICAB	
O=C(COc1ccccc1F)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1	12164489	QXYBJZSBRQYGLA-UHFFFAOYSA-N	437.497	0.653	0	40	ICAB	
COCC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12898046	VEZVOVDRDGXMAG-UHFFFAOYSA-N	448.339	0.435	0	40	ICAB	
O=C1CCC(=O)N1C[C@@H](O)CCOc1ccc(OCC[C@@H](O)CN2C(=O)CCC2=O)cc1	18193726	GZKCRMBABXXVBX-IYBDPMFKSA-N	448.472	0.244	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)C1=C(c2ccccc2)N2CCS(=O)(=O)N=C2S1	48356674	ONVJIJXGRNPOMM-GFCCVEGCSA-N	427.529	0.407	0	40	ICAB	
COc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2cn(C)c(C)n2)cc(OC)c1	58178077	XEFOLUGXCKTHJY-UHFFFAOYSA-N	426.451	0.206	0	40	ICAB	
O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@@H]1CCS(=O)(=O)C1	96232518	UJWSENDQYMXPPB-PBHICJAKSA-N	432.502	0.714	0	40	ICAB	
CC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1	2469183	QHLKAYNUUBGSOE-CQSZACIVSA-N	434.474	0.614	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)[C@@H]1CCS(=O)(=O)C1	3323487	XZFBYAAITZFCCY-XIKOKIGWSA-N	425.532	0.867	0	40	ICAB	
O=C(CNC(=O)OCc1ccccc1)NCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	16040237	NHLSAYPMYLLLFX-ZWKOTPCHSA-N	438.484	0.837	0	40	ICAB	
O=C(CSc1nnnn1C1CC1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	21732487	MGSRGKFAZDARTE-MRXNPFEDSA-N	430.490	0.611	0	40	ICAB	
CC(C)/N=c1\ccccn1C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	25078454	WZLXEUNJCGKQKX-RELWKKBWSA-N	433.534	0.976	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2nccs2)cc1	36359917	UUEAGHXBAHHUEE-CQSZACIVSA-N	437.503	0.619	0	40	ICAB	
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCCN3CCOCC3)C(=O)[C@H]1C2	36580017	NVPQSGNWAQVOSQ-QGZVFWFLSA-N	446.504	0.231	0	40	ICAB	
CCOC(=O)C1=C(CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)NC(=O)N[C@H]1C	84792412	DUQLFXSGYBRABP-KBXCAEBGSA-N	444.488	0.631	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccc(C)cc2)n(C2CC2)c1=S	104195421	QKDWWFITLRLEOY-ZQOJQMTGSA-N	434.518	0.841	0	40	ICAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1nc2c(c(O)nc(=O)n2C)n1C	507131741	LLXQSNZKLYSNDF-NSHDSACASA-N	425.449	0.573	0	40	ICAB	
Cn1c(N2C[C@H]3CN(c4ccc5nnc(C(F)(F)F)n5n4)C[C@@H]3C2)cc(=O)n(C)c1=O	1888888067	MEWPGQADZSABIB-GHMZBOCLSA-N	436.398	0.113	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NC2(c3ccccc3)C(=O)N(C)C(=O)N(C)C2=O)cc1	1705184	REIXBDZJAGHHAL-UHFFFAOYSA-N	444.469	0.869	0	40	ICAB	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(c1c(N)n(C)c(=O)n(C)c1=O)C(F)(F)F	2331253	URSGGWURHMCABH-KRWDZBQOSA-N	428.367	0.417	0	40	ICAB	
COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1cnn(C)c1C	2799993	BJEMVVOVPNMMMK-FXBHHXAOSA-N	449.492	0.772	0	40	ICAB	
CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1	12849405	MPGYSGCTQAVRRM-MRXNPFEDSA-N	430.548	0.935	0	40	ICAB	
Cc1ccc2c(c1)[C@@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	15969443	YBZPMIUHTQSGDD-GHCZAOPSSA-N	432.480	0.834	0	40	ICAB	biogenic
Cc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1	16823163	FFEUDDOBLXYGMO-GJZGRUSLSA-N	446.547	0.241	0	40	ICAB	
COCCCNC(=O)CN1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1	67336453	UUPVYDVDYJSKFT-UHFFFAOYSA-N	441.536	0.264	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1C	575420217	AQUGBILRCJLVNQ-HUUCEWRRSA-N	436.577	0.173	0	40	ICAB	
CNC(=O)[C@@H]1CN(CC2(O)CCN(c3ccc(F)cc3)CC2)CCN(S(C)(=O)=O)C1	585282498	FDHLRZNSVZCATK-MRXNPFEDSA-N	442.557	0.096	0	40	ICAB	
CC(C)NS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NCC3CC3)c2)CC1	1637750164	XWOQOJDLOMSURT-UHFFFAOYSA-N	444.579	0.376	0	40	ICAB	
CN1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCN(C(=O)N2CCOCC2)CC1	1772596000	XZTKSNFVARILDR-HXUWFJFHSA-N	427.549	0.889	0	40	ICAB	
Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc(=O)n(C)c1=O	9410253	NOEWWXPBYJEQFV-LJQANCHMSA-N	438.459	0.881	0	40	ICAB	
COc1ccc(Oc2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1	11666973	AEQYPMPSPOCXMS-CNPJFBIHSA-N	446.408	0.773	0	40	ICAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OC)[C@H]1c1ccco1	13116476	WATFBQSYVIEBNL-UELRPHRMSA-N	442.449	0.736	0	40	ICAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3ncnc4c3cnn4C)CC1)C2=O	14731135	URPBWOXHZTXIQG-QKKBWIMNSA-N	440.508	0.513	0	40	ICAB	
COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@@H](O)[C@H]2O1	225515921	NZAOTGKGGKWANK-GRLWTPEZSA-N	427.885	0.900	0	40	ICAB	biogenic,in-vitro
O=C1CN([C@@H]2CCC[C@@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]2O)CCN1	257317563	VKGQXYWZQNZSRC-KCZVDYSFSA-N	430.549	0.605	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2c(Cl)cccc2Cl)n(C)c1=O	9403546	PMXAUEBRBHIBMA-UHFFFAOYSA-N	440.243	0.922	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2nnc3n(c2=O)CCN3c2ccccc2)cc1	12233634	BPQBEFOJMPRCBK-UHFFFAOYSA-N	440.485	0.410	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1C(N)=O	28812009	NMGKXUHBSYIFLR-UHFFFAOYSA-N	448.480	0.820	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)C[C@@H](C)O1	29174142	QICATGXWJUPUTQ-VQHPVUNQSA-N	428.555	0.091	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C1	31811229	DYDVOMCBBZHTHK-DOTOQJQBSA-N	446.529	0.966	0	40	ICAB	
CC(C)Sc1ncccc1C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	40121115	YFRCMLYWCHDXRH-UHFFFAOYSA-N	427.596	0.832	0	40	ICAB	
COCCNc1nc(N[C@@H](C)CN2CCOCC2)nc(N[C@H](C)CN2CCOCC2)n1	84638278	SZCLSIMHLCKISO-CALCHBBNSA-N	438.577	0.195	0	40	ICAB	
CNC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	96099678	DEFNQRFVHICSQH-UHFFFAOYSA-N	444.453	0.899	0	40	ICAB	
Cn1c(=O)c2c(nc3n2CCN3c2ccc(OCCN3CCOCC3)cc2)n(C)c1=O	96306618	RDTLEOARRFLZEK-UHFFFAOYSA-N	426.477	0.296	0	40	ICAB	
C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N[C@H](C)c1ccccc1	108840058	VJVAORUJVNJDLM-YCPHGPKFSA-N	435.502	0.961	0	40	ICAB	
NC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc2c1CCC2	9561986	CAHLHYHCEPPBBW-PHIMTYICSA-N	433.486	0.993	0	40	ICAB	
Cc1nn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)Cc1ccco1	14201406	SZHDUPSYZDMCTP-AWEZNQCLSA-N	444.535	0.217	0	40	ICAB	
O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)NCC(=O)Nc1ccc(F)c(F)c1F	22569154	WLLOJXAPSPLGOP-UHFFFAOYSA-N	449.341	0.998	0	40	ICAB	
CCOc1ccc(NC(=O)Cn2nc([C@H]3CCCN(S(C)(=O)=O)C3)n(C)c2=O)cc1	23141217	WGJFNHOKEFMBET-AWEZNQCLSA-N	437.522	0.758	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nc1	23292005	IYBNEGWFOLEWMC-UHFFFAOYSA-N	438.535	0.261	0	40	ICAB	
Nc1c(N(CCO)CC(=O)N2CCc3ccccc3C2)c(=O)[nH]c(=O)n1Cc1ccccc1	28269177	KSAFUMVUGNUIOY-UHFFFAOYSA-N	449.511	0.551	0	40	ICAB	
C[C@H](OC(=O)CN(C)S(=O)(=O)c1cccnc1)C(=O)NC(=O)NCc1ccccc1	32922090	MYROMYDXIGAEKN-AWEZNQCLSA-N	434.474	0.660	0	40	ICAB	
NC(=O)c1cc(CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)on1	79100678	XWBBWZARDUTNBR-UHFFFAOYSA-N	431.268	0.521	0	40	ICAB	
CN(C)C(=O)CN1C[C@@]23CN(C(=O)Nc4ccccc4Cl)C[C@@H](C[C@@H]2S1(=O)=O)O3	96146103	MRZWRKXLOCZTNA-MRAWALMUSA-N	442.925	0.817	0	40	ICAB	
CN1C(=O)N[C@@H](C2CCN(C(=O)c3cccc(S(N)(=O)=O)c3)CC2)[C@@H]2CCCO[C@@H]21	257208505	BMLLPHURDXZZHB-LNLFQRSKSA-N	436.534	0.963	0	40	ICAB	
COCCn1c(C)cc2c(c1=O)[C@@]1(C(=O)N(C)c3ccccc31)C(C(=O)OC)=C(N)O2	9409521	IDCZZNRVTRLYMC-JOCHJYFZSA-N	425.441	0.801	0	40	ICAB	
CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)s1	11474730	SHAOQCLKDWKYAO-NSHDSACASA-N	430.533	0.818	0	40	ICAB	
CCN(c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1)S(C)(=O)=O	20033675	LNMSKMFRCPNNBO-UHFFFAOYSA-N	441.531	0.815	0	40	ICAB	
CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)O[C@@H]1OC(C)(C)O[C@H]21	8762505	KOGJTKKRHBGYHM-WZYWGQKZSA-N	428.463	0.669	0	40	ICAB	biogenic
O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	9129804	QKAWCNVRMNQQIU-YZSUMWKZSA-N	431.420	0.590	0	40	ICAB	
O=C(CCn1nnc2ccccc2c1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	9409462	DWFFAMVZROPOBJ-HXUWFJFHSA-N	449.467	0.692	0	40	ICAB	
O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1	9464836	BVSBCULJRMCZAL-UONOGXRCSA-N	437.543	0.971	0	40	ICAB	
CCS(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1	12790631	HTRAGIFWGBJCJK-UHFFFAOYSA-N	443.591	0.722	0	40	ICAB	
Cc1nnc2n1C[C@H](c1cccc(C(=O)N3CCN(S(=O)(=O)N(C)C)CC3)c1)CC2	19698231	IETYOUWLHCZUBA-GOSISDBHSA-N	432.550	0.881	0	40	ICAB	
O=C(NCc1ccccn1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36358165	ILECLIDNXVZIIB-INIZCTEOSA-N	444.513	0.772	0	40	ICAB	
O=C(O)[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O	70455474	MMIBOZXVZLENRZ-ZFORQUDYSA-N	430.365	0.437	0	40	ICAB	endogenous,in-man
O=c1c(NC[C@@H](O)CN2CCOCC2)c(N2CCN(c3cccc(Cl)c3)CC2)c1=O	101703994	IIWJATLXVRBDKW-QGZVFWFLSA-N	434.924	0.368	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccccc1NS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1	12507939	JOHRFRVGBKBSEE-STQMWFEESA-N	432.520	0.639	0	40	ICAB	
C[C@H](OC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC(N)=O	15634963	YRUMLKRDRXAYQK-WHOFXGATSA-N	441.506	0.235	0	40	ICAB	
CCOC(=O)[C@H]1CCCN(CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)C1	57449191	YHYZDUHKPNWJIV-INIZCTEOSA-N	428.489	0.635	0	40	ICAB	
Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCC(F)(F)CC3)[C@@H](O)[C@H]2O1	225520278	NJRLPVWYNTYVGX-HIBCTMLNSA-N	428.480	0.880	0	40	ICAB	biogenic,in-vitro
CNc1ncnc2c1ncn2[C@H]1CC[C@H](NC(=O)CCNC(=O)OC(C)(C)C)[C@H](O)[C@H]1O	257255776	KIUVBLMJYQIJRG-APYUEPQZSA-N	449.512	0.324	0	40	ICAB	
CCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1N1CCOCC1	9316330	ZRVNMPATVHVLIM-UHFFFAOYSA-N	437.526	0.513	0	40	ICAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2ccccc2F)c1	9492429	BHYNYCNVSIJXJX-UHFFFAOYSA-N	437.449	0.988	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1C(N)=O	11332417	BHGMDOGFUQIMEC-UHFFFAOYSA-N	442.444	0.872	0	40	ICAB	
CC(=O)N1CCC(C(=O)NCCc2cc(N3CCOCC3)nc(N3CCCC3)n2)CC1	19016776	YAJLRZNGOUOCIQ-UHFFFAOYSA-N	430.553	0.831	0	40	ICAB	
O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	23995703	HJWFKCPJIHSKHB-CYBMUJFWSA-N	426.520	0.286	0	40	ICAB	
CCN(CCO)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C	24672420	ZKLJHPZZEHETOJ-UHFFFAOYSA-N	429.539	0.747	0	40	ICAB	
CCCCn1c(N)c(N(CC)C(=O)CCN2C(=O)NC3(CCCC3)C2=O)c(=O)[nH]c1=O	32722072	GVQFLIQUVGHFNS-UHFFFAOYSA-N	434.497	0.527	0	40	ICAB	
COc1cc(OC)nc(NC(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)n1	32865444	WSXSYOXUIMBWPL-VIFPVBQESA-N	428.496	0.255	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(NCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1	65521516	MNXOLRZQIVKFAE-UHFFFAOYSA-N	432.568	0.233	0	40	ICAB	
O=C(O)CC[C@H](NC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	216760119	WKJNVENKBZGLCX-RYUDHWBXSA-N	432.426	0.195	0	40	ICAB	
C[C@H](O)CN1CCN(C(=O)c2cccc(C(=O)N3CCN(C[C@@H](C)O)[C@H](C)C3)c2)C[C@@H]1C	537150826	UVVHIETYSBOHOC-FGYAAKKASA-N	446.592	0.741	0	40	ICAB	
CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1	2713087	POVCEBPKDXFNBR-UHFFFAOYSA-N	438.491	0.817	0	40	ICAB	
Cc1nn(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C	8920405	VEINDUMZFNNHEV-INIZCTEOSA-N	446.595	0.709	0	40	ICAB	
O=C(CN1CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9139671	XLLVTUXCIGYCOV-UHFFFAOYSA-N	438.550	0.578	0	40	ICAB	
Cc1cccc(OC[C@@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1	9292725	UMFDOIUIDIEDBD-HNNXBMFYSA-N	430.509	0.156	0	40	ICAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1	9671481	NLBRSHOBSRHERD-UHFFFAOYSA-N	432.502	0.870	0	40	ICAB	
C[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1	10385944	ZWTPXMAVCPRDDT-DGCLKSJQSA-N	437.884	0.320	0	40	ICAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1	13121029	RRYMRZBVGAYDRD-SFHVURJKSA-N	442.472	0.662	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)c1nn(CC)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1	14246025	NHXMUGKCZTUCGO-KGLIPLIRSA-N	435.502	0.997	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)c2c3c(nn2[C@H]2CCS(=O)(=O)C2)CCC3)cc1	16850928	SONCVPFLTQAGAU-ZDUSSCGKSA-N	438.531	0.309	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)Cn2cnc3c([nH]c4ccccc43)c2=O)cc1	23125969	FQYSSKWPDMDJNB-UHFFFAOYSA-N	425.470	0.884	0	40	ICAB	
CCN(C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1	32954626	FJCZWQIMPFLZHL-MRXNPFEDSA-N	433.486	0.484	0	40	ICAB	
O=S(=O)(NCCCO)c1ccc(Oc2ccc(S(=O)(=O)NCCCO)cc2)cc1	41095943	QHLUCQLFWOAKCT-UHFFFAOYSA-N	444.531	0.800	0	40	ICAB	
O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(F)c3)C2)C1=O	225393792	NQARSHIOKLVOIO-MOPGFXCFSA-N	444.507	0.197	0	40	ICAB	biogenic,in-vitro
CNC(=O)c1cc(S(=O)(=O)N2CC(S(=O)(=O)N3CCc4ccccc43)C2)cn1C	501962176	YNZNCEXVZQHYRS-UHFFFAOYSA-N	438.531	0.150	0	40	ICAB	
CS(=O)(=O)N1CCC(N(CC(F)F)C(=O)Cn2c(O)nc3ccccc3c2=O)CC1	512498135	AGXFGVPTVOCXIL-UHFFFAOYSA-N	444.460	0.620	0	40	ICAB	
CC(=O)NCc1ccc(S(=O)(=O)N(CCCC(=O)O)[C@H]2CCS(=O)(=O)C2)cc1	575424627	URNWTXCZZAVYSG-HNNXBMFYSA-N	432.520	0.365	0	40	ICAB	
CCCCOC(=O)N[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12410683	NPFOITLUHMWFMJ-OBVSXPTNSA-N	447.437	0.596	0	40	ICAB	biogenic,in-vitro
O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCCN1C(=O)c2ccccc2S1(=O)=O	12985808	YTXJJHCTJBDZDE-ZIAGYGMSSA-N	432.454	0.716	0	40	ICAB	
Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O	13452665	QKKFZRQVXYFRPP-UHFFFAOYSA-N	432.912	0.250	0	40	ICAB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H](N3CCC4(CC3)OCCO4)C2=O)c1	13636706	QYOAUFZHZRFMRS-MRXNPFEDSA-N	432.429	0.731	0	40	ICAB	
CC(C)C(=O)N[C@H](C)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	19079548	UJEVTSZATDCNBN-GFCCVEGCSA-N	425.536	0.685	0	40	ICAB	
COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)nc(N)c32)c1	19974084	ZIUPWUURQNEIPJ-LBPRGKRZSA-N	428.449	0.977	0	40	ICAB	
CCN(CC)C(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1	23800359	VJCXXZDLYMXMKQ-HNNXBMFYSA-N	445.563	0.092	0	40	ICAB	
COc1ccc(-c2noc(CCC(=O)N3CCC4(CC3)NC(=O)NC4=O)n2)cc1OC	32881959	DGPJAUGHTCPVPP-UHFFFAOYSA-N	429.433	0.887	0	40	ICAB	
Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(CC(=O)N3CCOCC3)CC2)c2ccccc21	36354303	FUJJEZIVTLKADM-FQEVSTJZSA-N	444.488	0.479	0	40	ICAB	
CCCCN(C(=O)CN(C)[C@@H](C)C(=O)OCC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	79099589	PCWWQDLXXULRBN-AWEZNQCLSA-N	425.530	0.791	0	40	ICAB	
COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12	100999923	HNRJXKSXBFVSLS-SCZZXKLOSA-N	428.142	0.675	0	40	ICAB	
CN(CCCN(C)C(=O)c1cncc(-n2ccnn2)c1)C(=O)c1cncc(-n2ccnn2)c1	549381534	ZVXZNBCDMVJEBA-UHFFFAOYSA-N	446.475	0.872	0	40	ICAB	
COC(=O)[C@H]1CCCN(CC(=O)NCc2cccc(CN3CCC[C@H](C(N)=O)C3)c2)C1=O	1126046523	AXLRPFPGGIPPJH-OALUTQOASA-N	444.532	0.412	0	40	ICAB	
Nc1nc2c(c(=O)[nH]1)C[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)CN2	3806974	GQCXGHHHNACOGE-CABZTGNLSA-N	449.489	0.678	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccncc2)cc1	8684975	LYZMCUXOPUWSLX-SFHVURJKSA-N	432.502	0.560	0	40	ICAB	
NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1	9315409	VUXVOTONUSJKFW-UHFFFAOYSA-N	431.426	0.502	0	40	ICAB	
C[C@H]1CCc2c(sc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2C(N)=O)C1	9492531	MNKPCLXPGGIUCB-VIFPVBQESA-N	430.490	0.358	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)[C@@H]1CCS(=O)(=O)C1	9820928	VSHFZVCYELYUFQ-YJYMSZOUSA-N	437.474	0.218	0	40	ICAB	
CN1[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)C[C@@H](c2cccs2)NS1(=O)=O	12130037	YOPHUFCIEFTIEA-UONOGXRCSA-N	438.531	0.905	0	40	ICAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)C1=O	13108432	UMTLZUPIAURXHS-QGZVFWFLSA-N	426.520	0.302	0	40	ICAB	
CC(C)(C)OC(=O)N1CCN(C(N)=O)[C@H](C(=O)NCc2ccc(-n3cncn3)cc2)C1	79016234	RWRGBWVHQBNVLT-INIZCTEOSA-N	429.481	0.884	0	40	ICAB	
COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCCO)CC2)cc1	101488223	DYHCGFRIYOAUMI-GASCZTMLSA-N	427.523	0.005	0	40	ICAB	
CC(C)(C)OC(=O)NCCCC(=O)N[C@@H]1CC[C@H](O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	257272488	NCOXRWZWSISXPV-NOXHYTERSA-N	449.512	0.255	0	40	ICAB	
Cc1cc(C)c2[nH]c(CCC(=O)N3C[C@H](O)[C@@H](n4cnc5c(N)nc(N)nc54)C3)nc2c1	257298305	RLDFBVCTMTYLOD-KBPBESRZSA-N	435.492	0.861	0	40	ICAB	
O=C(CCSCCC(=O)N1CCN(c2ncc[nH]2)CC1)N1CCN(c2ncc[nH]2)CC1	558367648	LFZXEDKGDVOWRW-UHFFFAOYSA-N	446.581	0.644	0	40	ICAB	
CC(C)c1ccc2c(c1)OCCC1(CCNCC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O	1548889529	HGVJXINMSSDMNW-SJORKVTESA-N	437.562	0.955	0	40	ICAB	
COc1ccc2c(c1)C(=O)N[C@@]1(CC2)CN(C(=O)[C@H]2CCCNC2)C[C@@H]1C(=O)N(C)C	12125646	KUFILJFFLWNECK-QUZZAMIASA-N	428.533	0.656	0	40	ICAB	
Cc1nc2ncnn2c(C)c1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12761495	MNVPCNZHCCYBFC-IBGZPJMESA-N	436.472	0.794	0	40	ICAB	
CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CCC(N)=O)C(=O)O	12889643	RLBFZVSKROAFPO-ZUCKAHLUSA-N	433.465	0.404	0	40	ICAB	biogenic
Cn1cc(S(=O)(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c(=O)n(C)c1=O	15331696	VWXNJHJPNKYWRY-UHFFFAOYSA-N	441.819	0.542	0	40	ICAB	
CN1CCN(Cc2c(C(=O)c3cccc(Br)c3)c(=O)n(C)c(=O)n2C)CC1	31808429	RQVPXRICLKRJMZ-UHFFFAOYSA-N	435.322	0.825	0	40	ICAB	
CCOCCn1c(N2CCN(C(=O)c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	72260217	BSWQXDFOWQCXER-UHFFFAOYSA-N	426.477	0.422	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cc(Br)c(O)nc2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	255993300	OVWGEZUVGHETAU-FMSGJZPZSA-N	449.210	0.035	0	40	ICAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)CC1	408693327	OIVDGDCOMVDCTJ-UHFFFAOYSA-N	441.506	0.630	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cc[nH]n3)CC2)n(-c2ccccc2F)n1	580678966	RPNCNASVEGAIJK-UHFFFAOYSA-N	447.496	0.988	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(Cc2c(C)n[nH]c2C)CCCCOC[C@H](O)[C@@H]1O	643913250	NGQYUVVARSBMLG-ACRUOGEOSA-N	426.558	0.614	0	40	ICAB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)C1=O	3450147	QXMAMXKZLUUWGW-FQEVSTJZSA-N	443.847	0.944	0	40	ICAB	
CCOC(=O)Nc1ccn([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1	5119165	VWBHWVDPWFJTMQ-LCGIIJARSA-N	441.393	0.136	0	40	ICAB	
Cc1nc(O)c2nnn(C3CCN(C(=O)Cc4ccc(-n5nnnc5C)cc4)CC3)c2n1	12133629	LQMRTGNJKKDFMH-UHFFFAOYSA-N	434.464	0.926	0	40	ICAB	
CNc1ccccc1C(=O)OCC(=O)N(CCOC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12522887	LCYPUOGMPYPDAL-UHFFFAOYSA-N	447.492	0.653	0	40	ICAB	
COc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)o2)cc1OC	13149504	OMNOXRRNFOCBPH-UHFFFAOYSA-N	433.446	0.708	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1	15912355	QGVTVKQUEULXPZ-UHFFFAOYSA-N	430.442	0.999	0	40	ICAB	
COc1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	22229147	UEBDEGOLLAKWMD-UHFFFAOYSA-N	433.486	0.971	0	40	ICAB	
Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21	40267670	BAVVFWVBQSRDGO-ACJLOTCBSA-N	435.502	0.807	0	40	ICAB	
Cc1cc(C)n(-c2ccc(=O)n([C@H](C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2)n1	70655931	MLCXDMSYAIDZPQ-OAHLLOKOSA-N	444.517	0.613	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(S(N)(=O)=O)c(C)o3)CC2)c1	79071353	PLXLGZYAZQAUSB-UHFFFAOYSA-N	441.531	0.999	0	40	ICAB	
Cc1nccn1-c1cc(N2CCN(C(=O)COc3ccc(-n4cccn4)nn3)CC2)ncn1	90607716	CPXYWYOPRMSSCU-UHFFFAOYSA-N	446.475	0.674	0	40	ICAB	
Cn1cnc2cc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c(N)ncnc54)C3)ccc21	257264151	LTDCJYSVDFYCBT-CQURBHOASA-N	436.476	0.494	0	40	ICAB	
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3365521	MAUDRVAVRPLXIZ-UHFFFAOYSA-N	445.863	0.913	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)c1	13566288	YXDZDEVRZHRPNF-UHFFFAOYSA-N	441.550	0.553	0	40	ICAB	
O=C1NC[C@@H](CCC(=O)N2CCOCC2)N2C[C@@H](NC(=S)Nc3ccccc3)C[C@@H]12	15708273	IVXUYBIISAUXGM-KSZLIROESA-N	431.562	0.553	0	40	ICAB	biogenic,in-vitro
COc1ccccc1N1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccc(CO)o3)[C@H]3CO[C@@H]2O3)CC1	20463814	SLRSSNVZJPDTJA-FWKCKQQBSA-N	445.516	0.546	0	40	ICAB	biogenic,in-vitro
CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)NC2CCCCC2)c(=O)n3C)CC1	23108397	JXKOAAWBBLWTKU-UHFFFAOYSA-N	442.520	0.213	0	40	ICAB	
CN(C)C(=O)[C@H]1CN(CC(=O)NCc2cccs2)C[C@@]12COc1ccccc1C(=O)N2	72334324	GUFGRXCXBCMODB-VGOFRKELSA-N	442.541	0.946	0	40	ICAB	
CS(=O)(=O)N1CCN(Cc2c(O)c(CN3CCc4ccccc4C3)coc2=O)CC1	79497658	CAKAQOHKMCDLLR-UHFFFAOYSA-N	433.530	0.981	0	40	ICAB	
CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	95475933	UASBDYUUBNJGDK-IRXDYDNUSA-N	441.623	0.958	0	40	ICAB	
Cc1nc(Cn2nc3n(c(=O)c2=O)C[C@]2(CCN(C(=O)c4ccn(C)n4)C2)C3)cs1	306124921	CCFQETHFKSOOAS-LJQANCHMSA-N	427.490	0.040	0	40	ICAB	
COC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(S(=O)(=O)N(C)C)CC2)cc1	575615436	HUTKSTSQCKAVPN-UHFFFAOYSA-N	434.540	0.662	0	40	ICAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)Nc1sccc1C(N)=O	12886091	NUQCVHLJZCVRCC-QMMMGPOBSA-N	427.460	0.687	0	40	ICAB	
C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)COC(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1	12947969	JHTDWCSMYWJIHK-VIFPVBQESA-N	428.367	0.968	0	40	ICAB	
O=C(COC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21)NC[C@H]1COc2ccccc2O1	13003540	YMWHUBDSOZSFPW-ZDUSSCGKSA-N	425.397	0.189	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	16010269	LIJCIZYQTAWMNZ-PBWVOLNLSA-N	440.406	0.761	0	40	ICAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)N1CCOCC1	17192532	PRSHXAHXSJDLQQ-UHFFFAOYSA-N	428.474	0.186	0	40	ICAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)COC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1	19417716	HHHJOFBPDBNSRV-OAHLLOKOSA-N	447.469	0.326	0	40	ICAB	
CC[C@H](C)C(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(S(=O)(=O)N(C)C)CC3)C1	19499825	SIEZGDJXOXJINK-UONOGXRCSA-N	425.555	0.687	0	40	ICAB	
O=C1CN(c2ccc(NC(=O)[C@H]3CS[C@H](Cc4ccccc4F)C(=O)N3)cn2)CCN1	27267913	HVANJMXDHPZOGO-IAGOWNOFSA-N	443.504	0.938	0	40	ICAB	
CCN1CCN(CCC(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1	72338833	KNGUBNQWLXUXSD-NRFANRHFSA-N	435.594	0.983	0	40	ICAB	
NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc(N2CCNC2=O)c1	89829998	SDKIZGIABBKAIP-SFHVURJKSA-N	438.488	0.941	0	40	ICAB	
O=C(N1CCOCC1)[C@]12CCCN(S(=O)(=O)C3CC3)C[C@H]1CN(c1ncccn1)C2	96056183	DPKNMLUHXFKGGI-UZLBHIALSA-N	435.550	0.346	0	40	ICAB	
COc1ccc(CNC(=O)CN2C(=O)N(C)C(=O)C23CCS(=O)(=O)CC3)cc1OC	1775974402	QDLLCOLQMWGMIP-UHFFFAOYSA-N	439.490	0.161	0	40	ICAB	
CC(C)[C@@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)N[C@@H](C)C(=O)O	1819920	DRZJBMUBFNUJCT-UHQWGISVSA-N	444.481	0.113	0	40	ICAB	biogenic
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)c(C)c1	3017117	XUPNVRVNTQOHLU-QGZVFWFLSA-N	440.566	0.143	0	40	ICAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NC(N)=O)CC2)c1	8745097	RKHCJMSHBGXEIZ-GFCCVEGCSA-N	425.463	0.417	0	40	ICAB	
CC(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1	22510873	PKGOGEWZMIWXPY-LJQANCHMSA-N	425.551	0.794	0	40	ICAB	
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	22921773	DZPMGMLVZDUOTB-GOSISDBHSA-N	435.546	0.711	0	40	ICAB	
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	31319418	CJMNXSKEVNPQOK-LVEJAMMSSA-N	426.462	0.924	0	40	ICAB	in-vitro
C[C@]1(C2CCN(C(=O)CCNS(=O)(=O)c3ccccc3Cl)CC2)NC(=O)NC1=O	72311559	PUUVUPNHWROVHR-GOSISDBHSA-N	442.925	0.845	0	40	ICAB	
O=C1CN(CC(=O)N2CCO[C@@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)CCN1	257249400	JIDNXTRHNVKXJC-LJQANCHMSA-N	449.458	0.641	0	40	ICAB	
CCOC(=O)[C@H]1CN(Cc2ccco2)C[C@@H]2CN(C(=O)Cc3ccn(C)n3)CCN2C1	585108230	ZYYRHUDIESTCHP-PKOBYXMFSA-N	429.521	0.764	0	40	ICAB	
CC(C)(C)OC(=O)COCCOCCOCCOCCOCCOCCOCCO	888088042	PZXMDNUEPSVTMR-UHFFFAOYSA-N	440.530	0.437	0	40	ICAB	
O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N(CCO)CCO	3218311	QYFCCNCVMGHMLV-UHFFFAOYSA-N	427.306	0.441	0	40	ICAB	
CN(C(=O)CN1CCN(S(C)(=O)=O)CC1)c1ccccc1C(=O)NCc1ccco1	12913441	ZLXMUBXJFUCAOP-UHFFFAOYSA-N	434.518	0.750	0	40	ICAB	
Cc1csc(CC(=O)N2CCN(C(=O)CNC3=NS(=O)(=O)c4ccccc43)CC2)n1	14252547	YXVLELLPCMGOPI-UHFFFAOYSA-N	447.542	0.404	0	40	ICAB	
O=C(Cn1cnc2sccc2c1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	19351837	TZBBANNXFSCQRO-UHFFFAOYSA-N	448.526	0.795	0	40	ICAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(CC(=O)c2ccccc2)CC1	20676924	ORTZUDMTFHNKMF-UHFFFAOYSA-N	449.515	0.485	0	40	ICAB	
O=C(Nc1snnc1C(=O)N1CCOCC1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	33435756	MPGYXNAPFDKYPB-OLZOCXBDSA-N	430.490	0.823	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326673	XHMITXRVQCVWOZ-NYHFZMIOSA-N	428.489	0.597	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12	253388716	HIWJJOYYZFELEZ-TZDOGEAOSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
CC(=O)N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)CC1	585282452	KIDQXRNXZJGLRK-PXNSSMCTSA-N	432.439	0.654	0	40	ICAB	
O=C(N[C@@H](CO)c1ccc(Br)cc1)[C@H]1CC(=O)N(CCN2CCOCC2)C1	678398932	CFNLCIFKSXPGRK-RDJZCZTQSA-N	440.338	0.779	0	40	ICAB	
CCOC(=O)CCC(=O)N1CCOCCN(C(=O)CCC(=O)OCC)CCOCC1	4327287	LBLNKZSKQFFNOT-UHFFFAOYSA-N	430.498	0.377	0	40	ICAB	
CCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1	8626295	XOEDAZWARXQBAP-HNNXBMFYSA-N	431.532	0.738	0	40	ICAB	
Cc1cnc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cn1	9509939	BVKYUZLQBRQJGZ-UHFFFAOYSA-N	434.474	0.910	0	40	ICAB	
CC(C)NS(=O)(=O)c1cccc(C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)c1	40119343	SKHUYFCOIWIEDJ-UHFFFAOYSA-N	432.502	0.518	0	40	ICAB	
CC[C@H](CO)N1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1	95448256	DNLXSJBGHSPMQV-QZTJIDSGSA-N	425.551	0.673	0	40	ICAB	
COC[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCc2cnn(C)c2)CCO1	1697901290	FQAZCGTUSDBDHS-IRXDYDNUSA-N	438.554	0.398	0	40	ICAB	
Cc1nnc(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCCC3)s1	10255200	KBZZTAUTZGEWAM-UHFFFAOYSA-N	435.579	0.896	0	40	ICAB	
COc1ccc([C@H](CNC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)N2CCOCC2)cc1	12799424	WGIYRSOHKAALCS-IBGZPJMESA-N	446.529	0.682	0	40	ICAB	
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)O	12885820	XZQUEDHAINZOCF-BVGQSLNGSA-N	425.441	0.434	0	40	ICAB	biogenic
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(C)CC3)cc2c1	19973323	OKYXFXJLPNOGRQ-LJQANCHMSA-N	427.509	0.897	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12	253388713	HIWJJOYYZFELEZ-DNAKFORFSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
CC(=O)N1CCc2ncnc(-c3cnn(C)c3)c2C[C@H](C(=O)N2CC[C@H](N(C)C)C2)C1	306138417	RXFJUAMBJOEUHU-WMZOPIPTSA-N	425.537	0.603	0	40	ICAB	
CN(CCOC(=O)CN1C(=O)c2ccccc2C1=O)C1=NS(=O)(=O)c2ccccc21	780280	ZFIWQKNNNQTJDH-UHFFFAOYSA-N	427.438	0.907	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1	9737958	PKQIKFGURCABTC-UHFFFAOYSA-N	442.497	0.467	0	40	ICAB	
CCc1cccc(OC[C@@H](O)Cn2c(NCCCO)nc3c2c(=O)n(C)c(=O)n3C)c1	10385086	TVVMWHFNMYGCRI-HNNXBMFYSA-N	431.493	0.230	0	40	ICAB	
CCN(CC)[C@H](CNC(=O)c1cc(S(=O)(=O)NCC(N)=O)c[nH]1)Cc1ccccc1	72301464	WIMWCQSLLPSXLT-INIZCTEOSA-N	435.550	0.461	0	40	ICAB	
O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	101452228	XWNAYLYBSPNMCI-BPQIPLTHSA-N	435.546	0.642	0	40	ICAB	
CS(=O)(=O)NCC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1	257201651	AILDQCQRWNBSKB-IRFCIJBXSA-N	439.578	0.226	0	40	ICAB	
CN(C(=O)c1ccc(OCCN)cc1)[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257284992	PFEJJMWKQOLQBD-BQFCYCMXSA-N	425.493	0.973	0	40	ICAB	
CCOc1cc(CN2C[C@@H](O)[C@H](NC(=O)COC)C2)ccc1OCCN1CCOCC1	257328351	XFGCFERFSBALDZ-RTBURBONSA-N	437.537	0.104	0	40	ICAB	
O=C1NC2(CCCCC2)C(=O)N1CC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	8428547	OYVQHVDDPYAWSU-HUUCEWRRSA-N	427.523	0.436	0	40	ICAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	12322546	YUQWWXCFEVAJLL-INIZCTEOSA-N	430.442	0.896	0	40	ICAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)c2)CC1	12794524	BVRNVECDZRVNEL-UHFFFAOYSA-N	449.533	0.522	0	40	ICAB	
COc1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1	12888773	DPTWVEPXWSFRME-HRAATJIYSA-N	438.444	0.878	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCNC(=O)c2cccc(C)c2)c1	48355896	RPQXOCSJOPVCHV-UHFFFAOYSA-N	448.545	0.733	0	40	ICAB	
C[C@@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	72326740	OWEHGHUQRJSGTP-DFFLPILJSA-N	428.489	0.630	0	40	ICAB	
COC(=O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)c(C)c1	79108183	KVJYHIJWVQRFOF-KRWDZBQOSA-N	447.513	0.663	0	40	ICAB	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(nc2-1)CC[C@@H](O)[C@H]3CN(C)C	584577194	DEBGLQIKYVLMIP-HLNIAZEUSA-N	425.485	0.879	0	40	ICAB	
CC(=O)N1CCN([C@H]2CCN(C(=O)COCc3nc4ccc(C)cc4[nH]3)CC[C@@H]2O)CC1	2037884019	NYKUAVUROKEHGK-SFTDATJTSA-N	443.548	0.904	0	40	ICAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)CC1	1330342	SUMVJJPLJDWVAX-HNNXBMFYSA-N	429.564	0.960	0	40	ICAB	
O=C(COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)NCc1ccc2c(c1)OCO2	9551513	VTTYHEWSTWHWLL-UHFFFAOYSA-N	445.453	0.704	0	40	ICAB	
CC(C)(C)NC(=O)CNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	11713242	SKVSFSRKNQCUPY-CQSZACIVSA-N	425.507	0.642	0	40	ICAB	
Cc1ccc(C(=O)NCCNC(=O)C2CCN(c3ccc4nnnn4n3)CC2)cc1F	12737570	WAISMQBQCVSKAF-UHFFFAOYSA-N	426.456	0.729	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCc2nc(-c3ccc(Cl)cc3)no2)n(C)c1=O	21977443	ULHFINLEWVTJLE-UHFFFAOYSA-N	430.808	0.881	0	40	ICAB	
Cn1cc([C@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2cc(C(=O)O)ccc21	36357872	CPPYWLRJWARROA-RDTXWAMCSA-N	435.502	0.807	0	40	ICAB	
Cc1c(CO)cccc1Nc1ccccc1C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	44020766	GQQNPPRHZMQONU-ZIKOTGLESA-N	433.413	0.280	0	40	ICAB	in-vitro
CCOC(=O)Cn1/c(=N/C(=O)C2=COCCO2)sc2cc(S(N)(=O)=O)ccc21	100877717	AGWOBFCXXHFDQW-VLGSPTGOSA-N	427.460	0.229	0	40	ICAB	
COCCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O	8750735	WNAZEBIVXSVNAT-MRXNPFEDSA-N	427.255	0.688	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	8972074	SKXPXFPKMWAWBT-BRZOGNBASA-N	432.864	0.115	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)[C@H]1CCS(=O)(=O)C1	9820935	VSHFZVCYELYUFQ-DJJJIMSYSA-N	437.474	0.218	0	40	ICAB	
NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)Cc2ccccc2)cc1Cl	19593679	MRACOSYJWZNPGM-UHFFFAOYSA-N	439.924	0.577	0	40	ICAB	
O=C(CN1C(=O)COc2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	27987810	AZVBTRZVZNSCJE-UHFFFAOYSA-N	444.465	0.952	0	40	ICAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)c1	32731491	BHJRVFSYDGGDEA-INIZCTEOSA-N	438.550	0.107	0	40	ICAB	
C[C@@H](NC(=O)CCN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)c1ccccc1	48236947	LFVQLALAWAPTHB-OAHLLOKOSA-N	434.518	0.952	0	40	ICAB	
CCn1nc(CCC(=O)NCCn2nnn(-c3cccs3)c2=O)c2ccccc2c1=O	72341052	RCNWOOMOVRAABU-UHFFFAOYSA-N	439.501	0.969	0	40	ICAB	
COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(CC(=O)O)C(=O)[C@H]32)cc1	102750845	GVNBVISBJAHKSD-GMXVVIOVSA-N	434.451	0.899	0	40	ICAB	
C[C@H](CO)[C@H](C)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N[C@H](C)[C@H](C)CO	108380596	JORGYPUKRKTKNO-FFRIZKCHSA-N	429.558	0.736	0	40	ICAB	
COC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3cccc(C(N)=O)c3)C2=O)cc1	524104500	ZUXAMMVOOUXBJO-AOMKIAJQSA-N	441.440	0.779	0	40	ICAB	
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](c1ccccc1OCC(=O)O)NS2(=O)=O	3229968	RJIAMHUSHJSTBL-HNNXBMFYSA-N	447.878	0.853	0	40	ICAB	
CCn1c(C)cc2c(c1=O)[C@@]1(C(=O)N(CC(=O)O)c3ccccc31)C(C(=O)OC)=C(N)O2	9186424	OLEYYYAGGPGZSJ-JOCHJYFZSA-N	439.424	0.630	0	40	ICAB	
Cn1c(N)c(N2CCN(C(=O)c3cc(Cl)c4c(c3)OCCO4)CC2)c(=O)n(C)c1=O	9218131	NYAUJYAMMXKNBF-UHFFFAOYSA-N	435.868	0.053	0	40	ICAB	
CCCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)[C@H]1CCS(=O)(=O)C1	13069305	ZGMMTECVDXSCHW-YWZLYKJASA-N	437.518	0.888	0	40	ICAB	
CC(C)NS(=O)(=O)c1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1	13099043	AAJJSKPLIZHJAV-UHFFFAOYSA-N	425.532	0.993	0	40	ICAB	
COc1ccc(NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cc1	13370942	JOJWJTQLNWZNRE-CEXWTWQISA-N	439.417	0.992	0	40	ICAB	
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21	13515109	BDCRTIDKZGEVEN-WOUBLJFOSA-N	448.380	0.075	0	40	ICAB	
CCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@@H]2CN2CCOCC2)cc1	20130292	YRWJKMGBTLATSS-REWPJTCUSA-N	431.533	0.950	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)n(-c2ccccc2)n1	22806812	NWWVFCACXOVYML-UHFFFAOYSA-N	426.521	0.596	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccco2)[C@H](OC(C)=O)[C@H]1OC(C)=O	245240656	RDSVABCHEGNUBB-OREBXVKISA-N	441.389	0.093	0	40	ICAB	
CC(C)N1CCN(C(=O)N[C@@H]2CCCN(c3cc(N4CCOCC4)ncn3)C2)CC1=O	508452420	SRBGUEFONNKJCU-QGZVFWFLSA-N	431.541	0.544	0	40	ICAB	
CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)N[C@@H]1CCC[C@@H]1CNS(C)(=O)=O	508676208	JKWODEPKSSIUBY-FXUDXRNXSA-N	428.534	0.753	0	40	ICAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O	9634951	BSPLTXFLQHPZSO-NRFANRHFSA-N	444.513	0.850	0	40	ICAB	
CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCN(C(=O)CN3CCOCC3)C2)n1	19694790	SXHQFCWWSRCBLT-GOSISDBHSA-N	438.532	0.957	0	40	ICAB	
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)N2CCCC2)CC1	22779757	RVGPJTWQYHTTKF-AWEZNQCLSA-N	433.578	0.903	0	40	ICAB	
CC1(C)C(NC(=O)CCN2C(=O)CCC2=O)C(C)(C)C1NC(=O)CCN1C(=O)CCC1=O	72313774	FTKVJTGZYQXKOK-UHFFFAOYSA-N	448.520	0.100	0	40	ICAB	
O=c1ccc(-n2cncn2)nn1CCNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1	96025218	NPLDRBFJEXXDQV-UHFFFAOYSA-N	432.359	0.960	0	40	ICAB	
CN1CCN(S(=O)(=O)N2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)CC1	96812212	MQCNJHNMRUTXTP-UHFFFAOYSA-N	432.550	0.181	0	40	ICAB	
CN(CCO)C(=O)c1sc2ncccc2c1[C@@H]1CN(C(=O)CN2CCCC2=O)CCO1	257201964	AJVGUPOZMXBOJY-HNNXBMFYSA-N	446.529	0.883	0	40	ICAB	
CCc1nnc(NC(=O)CSc2c(COC)cnc3c2c(=O)n(C)c(=O)n3C)s1	10216957	ICLCBCTVEFVTOD-UHFFFAOYSA-N	436.519	0.923	0	40	ICAB	
O=C1NC(=O)[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)N1	12797431	BJVCMUOQCCVKPF-QGZVFWFLSA-N	434.518	0.387	0	40	ICAB	
CS(=O)(=O)N1CCc2c(nc([C@H]3CCN(C(=O)Cc4ccccc4F)C3)[nH]c2=O)C1	19573060	DMOCYNKEVOWYEE-AWEZNQCLSA-N	434.493	0.785	0	40	ICAB	
O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)NC[C@@H]1CCCO1	22852814	UPVFHRDTYXLPLS-INIZCTEOSA-N	445.472	0.865	0	40	ICAB	
CCn1c(N)c(C(=O)CN2CCN(Cc3cc(OC)ccc3OC)CC2)c(=O)[nH]c1=O	22921026	LXTUEBLEJHQPGR-UHFFFAOYSA-N	431.493	0.156	0	40	ICAB	
COc1ccc(CC(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(N3CCOCC3)nc2)cc1	72321839	YZDLKHYSIFHQQM-DAVBRLECSA-N	427.501	0.863	0	40	ICAB	biogenic,in-vitro
COCC(=O)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC(=O)N(C)C)[C@H]2CC1	96145835	GOODSIHPEGNCMM-GJZGRUSLSA-N	425.507	0.164	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cncc(C)n2)CCCCOC[C@H](O)[C@@H]1O	643913265	OBFDPMPBNVQIHS-UFYCRDLUSA-N	438.525	0.013	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCOCCOCCOCCOCC2)cc1	4018323	LMPISDIVDOOFQT-UHFFFAOYSA-N	430.523	0.182	0	40	ICAB	
CNC(=O)CCNS(=O)(=O)c1ccc(OC)c(N(C)S(=O)(=O)c2ccccc2)c1	8754042	MNWLRABLUYVPOE-UHFFFAOYSA-N	441.531	0.935	0	40	ICAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O	13987949	KWOAZQQACGNJOW-FQEVSTJZSA-N	434.416	0.167	0	40	ICAB	
O=C(CN1C(=O)c2ccccc2C1=O)NCCS(=O)(=O)N1CCc2ccccc2C1	17200582	ZVIKGKXQDMWHJI-UHFFFAOYSA-N	427.482	0.787	0	40	ICAB	
CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)CC1	36370481	VSCMZTKIHVWROE-UHFFFAOYSA-N	444.467	0.296	0	40	ICAB	
Cc1ccc(=O)n(CC2(O)C[C@@H]3CC[C@H](C2)N3Cc2cnc(N3CCOCC3)nc2)n1	72394808	XQFSXSABCFKOHI-QIDMFYOTSA-N	426.521	0.736	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)CC1	409393434	WPAOUOPUJQLBRH-CYBMUJFWSA-N	429.495	0.671	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCCc2ccc3c(c2)OCCCO3)C1	585291345	NWFHNPDMPHZNSH-YADHBBJMSA-N	448.541	0.777	0	40	ICAB	
CC(C)[C@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCN(C)C1=O	643565532	IWFWTNQAXJCHDV-FXAWDEMLSA-N	444.532	0.693	0	40	ICAB	
CCCn1cc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c(C)n1	2037977941	YUWIBLATFXCKFM-XYVMCAHJSA-N	447.492	0.754	0	40	ICAB	
CO[C@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21	3830452	WZOZEZRFJCJXNZ-GOEBONIOSA-N	427.460	0.099	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1	3947504	LFEUICHQZGNOHD-LOONRQLCSA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	9666481	QEQDQQNCVSXJJO-JLTOFOAXSA-N	433.486	0.394	0	40	ICAB	
O=C1N[C@]2(CCC(=O)N(CC(=O)N3CCC4(CC3)OCCO4)CC2)Nc2ccccc21	12085621	PTEXBCBRZSUZTJ-NRFANRHFSA-N	428.489	0.916	0	40	ICAB	
C[C@@H]1CCc2c(sc3ncn4c(=O)n(CC(=O)N5CCC(C(N)=O)CC5)nc4c23)C1	12132243	SSUBTNFAHRYEBA-LLVKDONJSA-N	428.518	0.954	0	40	ICAB	
COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1	12165119	LNMYTBHYQXOTTR-UHFFFAOYSA-N	433.534	0.686	0	40	ICAB	
CCCCOC(=O)N[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	12410679	NPFOITLUHMWFMJ-TZNCUMHOSA-N	447.437	0.596	0	40	ICAB	biogenic,in-vitro
COc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c(CN2CCN(C(C)=O)CC2)cc1=O	16890352	RTEVRTINOZYSNT-UHFFFAOYSA-N	442.472	0.888	0	40	ICAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1C	20030945	XPSWPSMNXNFALO-UHFFFAOYSA-N	441.531	0.588	0	40	ICAB	
CCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@@H]2CN2CCOCC2)cc1	20130295	YRWJKMGBTLATSS-NZQKXSOJSA-N	431.533	0.950	0	40	ICAB	
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1)Nc1ccccc1	20465639	CRDBZYXKKHVWBS-YXYSEUPNSA-N	427.505	0.515	0	40	ICAB	biogenic,in-vitro
CNC(=O)Cn1nnn(-c2ccc(NS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)c1=O	77100219	CZNGJMZBTSTNSH-UHFFFAOYSA-N	430.446	0.178	0	40	ICAB	
O=C(CN1C(=O)CCC1=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N2CCOCC2)CC1	257292570	QMDIREKYCOQJFE-YOSAUDMPSA-N	443.544	0.825	0	40	ICAB	
O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCC(=O)N2CCOCC2)s1	2124174	QVBIFBASPDPSDP-UHFFFAOYSA-N	446.514	0.838	0	40	ICAB	
COc1cc2c(c(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1)C(=O)C[C@H](c1ccc(O)cc1)O2	5742784	NEPMMBQHELYZIW-MXSGWDAWSA-N	448.424	0.286	0	40	ICAB	
O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NCCN1C(=O)CSC1=O	9666392	MOSMGSTUBNCSCJ-UHFFFAOYSA-N	430.442	0.311	0	40	ICAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	12868117	QEONBHQGIKHYJH-UHFFFAOYSA-N	438.481	0.523	0	40	ICAB	
CCOC(=O)[C@@H]1CCc2sc(NC(=O)C3CN(c4ncnc5c4nnn5C)C3)nc21	96096760	RKQDZEYEWUHKNV-SNVBAGLBSA-N	428.478	0.883	0	40	ICAB	
CCc1ccc(NC(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CC(=O)N(C)C)S4(=O)=O)O3)cc1	96146105	WGYMYBAXEHPKHJ-UWVAXJGDSA-N	436.534	0.726	0	40	ICAB	
CN1CCN(c2ccc(C(=O)N3C[C@H](O)[C@@H](n4c(O)nc(=O)c5ccccc54)C3)cc2)CC1	257282477	OTXGKIKDVDROCE-SFTDATJTSA-N	449.511	0.912	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N(CCCCCC(=O)O)[C@@H]1CS(=O)(=O)C[C@H]1O	575422551	NGQQUCYSJLFKQW-HUUCEWRRSA-N	449.547	0.797	0	40	ICAB	
O=C(Cc1ccc(Cl)cc1)N1CC[C@@H](O)[C@](O)(CN2CCN(c3ncccn3)CC2)C1	643551583	WLTLWOWXVFGKJE-KNQAVFIVSA-N	445.951	0.819	0	40	ICAB	
COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C	6444540	HBAXXRMWAWLKAA-GFCCVEGCSA-N	434.474	0.437	0	40	ICAB	
COc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	8662732	OFUWGCQDMVDLIR-NKRQLCBBSA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
COc1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1	12888780	DPTWVEPXWSFRME-IIBYNOLFSA-N	438.444	0.878	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)n(C)c1=O	16045845	OWDMPEXHSJREEQ-UHFFFAOYSA-N	441.488	0.804	0	40	ICAB	
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1cccc(OCCN2CCOCC2)c1	20663670	LCNKYWKLQVUMHR-UHFFFAOYSA-N	438.488	0.695	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1C	22029200	MAOOXRKCLJWYCO-UHFFFAOYSA-N	425.385	0.513	0	40	ICAB	
Cc1ccc(C)c(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)N(C)C)c1	22511889	KADYQSWQWPSDJK-UHFFFAOYSA-N	425.599	0.670	0	40	ICAB	
CNS(=O)(=O)c1cccc(CNC(=O)NCc2cccc(S(=O)(=O)NC)c2)c1	48278824	XNHKJBBZAQLVGU-UHFFFAOYSA-N	426.520	0.502	0	40	ICAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)Cn1c(=O)oc3ccccc31)C2=O	9049384	BTTPZXFEKBFWCY-UHFFFAOYSA-N	430.417	0.670	0	40	ICAB	
COCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccncc1	9712574	SNNMGSCAYKGPFR-UHFFFAOYSA-N	443.489	0.729	0	40	ICAB	
NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)c2ccc(F)cc2)cc1Cl	19593675	MLKNAJBQDZLKTC-UHFFFAOYSA-N	443.887	0.575	0	40	ICAB	
CC(=O)[C@@H](C)n1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20026537	KQGJBPUUQXNDKE-MRXNPFEDSA-N	438.532	0.902	0	40	ICAB	
O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1	22989916	FPINLDNYIHHYFK-UHFFFAOYSA-N	446.467	0.042	0	40	ICAB	
CNS(=O)(=O)c1cc(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)ccc1OC	26183137	DLERIOHFYVRECJ-UHFFFAOYSA-N	441.531	0.620	0	40	ICAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(C)on3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245227554	PFUGDUGIUYSBSK-DYRGRVSNSA-N	432.477	0.633	0	40	ICAB	
C[C@H](C(=O)N1CCN2CCC[C@@H]2C1)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2	253375813	QZVCWXMJYYSLHV-XCGNWRKASA-N	426.521	0.641	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	575421621	KFJTXUMSBWQQKL-HOTGVXAUSA-N	443.499	0.763	0	40	ICAB	
C[C@]1(c2ccc(C(=O)NCc3ccc(CN4C(=O)CNC4=O)cc3)cc2)NC(=O)NC1=O	1643900895	WYIUMRZQTNRCOL-JOCHJYFZSA-N	435.440	0.723	0	40	ICAB	
O=P(O)(O)OC[C@@H]1O[C@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)[C@H]1O	1852448	DWVANBHPEPSMOV-MJFSBKNWSA-N	437.349	0.167	0	40	ICAB	biogenic
CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)NC(=O)N[C@H]1C	8861202	GYFUDCAOQKGDQG-LBPRGKRZSA-N	439.490	0.921	0	40	ICAB	
Cn1c(=O)c2cc(C(=O)NCCCN3CCCC3=O)n(Cc3ccccc3)c2n(C)c1=O	11844999	VDGDHHWYDIOGKU-UHFFFAOYSA-N	437.500	0.829	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)CC1	12029564	IWNOHXDSOQDDGS-MRXNPFEDSA-N	444.531	0.562	0	40	ICAB	
C[C@@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12782665	DAKNIVAPWZPPTC-LBPRGKRZSA-N	434.440	0.952	0	40	ICAB	
COCCNC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	17814869	UJWDBJBCHPOGEQ-UHFFFAOYSA-N	437.562	0.845	0	40	ICAB	
CC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CN(S(=O)(=O)c1cnc(O)nc1O)CC[C@H]2O	257281476	OPJIRUWVRSJEKB-LHHMISFZSA-N	448.501	0.274	0	40	ICAB	
CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)N1CCSc3ccccc31)C[C@@H]2O	257323561	WKWOZCMTOISENR-HKUYNNGSSA-N	425.576	0.986	0	40	ICAB	
O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)N[C@H]1CCS(=O)(=O)C1	9255434	VXEJSIJFKFSDEH-PGRDOPGGSA-N	441.509	0.980	0	40	ICAB	
O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	9451231	HELMBZSEFOEUKX-UHFFFAOYSA-N	437.493	0.978	0	40	ICAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)C1=O	9503476	PPDXVLDSYJRZOX-IFXJQAMLSA-N	445.505	0.833	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccccn2)cc1	9715687	GLIMPYMDRGXCQF-MRXNPFEDSA-N	432.502	0.676	0	40	ICAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13930254	NYNZMLHBNPVMIH-UHFFFAOYSA-N	436.490	0.511	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(F)cc2)C1	31809142	WRXSHFJLZUZSQV-AWEZNQCLSA-N	438.481	0.270	0	40	ICAB	
CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)N2CCN3C(=O)N(CC)C(=O)[C@H]3C2)C1	79024856	MIRNBXGVDIISIY-DLBZAZTESA-N	427.461	0.679	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc2nnc(SCC(=O)NC(=O)NC3CCCC3)n2c1	95944740	AXFZLIXIVQNFRH-UHFFFAOYSA-N	426.524	0.840	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	223047195	JTQWSWUIUCCPOU-UHFFFAOYSA-N	439.534	0.941	0	40	ICAB	
Cn1ccnc1S(=O)(=O)C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1	585322728	BKQDEPHLSGZHCV-UHFFFAOYSA-N	438.531	0.503	0	40	ICAB	
COc1ccc2[nH]cc(CCNC(=O)C[C@@H]3C(=O)Nc4c3c(=O)n(C)c(=O)n4C)c2c1	8764885	YFONQKRGDFFJNL-AWEZNQCLSA-N	425.445	0.359	0	40	ICAB	biogenic
CCc1cccc(OC[C@@H](O)Cn2c(NCCCOC)nc3c2c(=O)n(C)c(=O)n3C)c1	10385111	QAXSHWAMAUCOCL-INIZCTEOSA-N	445.520	0.884	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)CCNC(=O)C3CC3)CC2)cc1	12894155	QEECVVGATBOEIH-UHFFFAOYSA-N	436.534	0.831	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(Cl)c2)C1	31810294	XSIMLUWDDSNLQH-ZDUSSCGKSA-N	440.909	0.742	0	40	ICAB	
CCN1CC[C@@]2(CCC1=O)C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1O2	72327863	VGNDQAXOEYCFCQ-AOMKIAJQSA-N	426.473	0.948	0	40	ICAB	
CN(C)S(=O)(=O)N1CCN(Cc2c(O)c(=O)cc(CN3CCCCCC3)n2C)CC1	79479384	SOBCBNPJGGAVKF-UHFFFAOYSA-N	441.598	0.391	0	40	ICAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cn2cccn2)CCO1)N1CCOCC1	585286078	VANFJBLOZFQHKK-QFIPXVFZSA-N	446.479	0.948	0	40	ICAB	
Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2	1689613	TYOWJZPXJKBXTL-ZBEGNZNMSA-N	442.476	0.906	0	40	ICAB	
COC(=O)c1c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc2c1CCCC2	12629230	IBOHFKVOAVEGAT-UHFFFAOYSA-N	431.474	0.799	0	40	ICAB	
CC(=O)N1CCC(N2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@@H]2C[C@@H](O)CN23)CC1	225389778	NHULNWQZGIYBSE-QUCCMNQESA-N	444.507	0.195	0	40	ICAB	biogenic,in-vitro
CC(=O)NCc1ccc(S(=O)(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1	575424730	WFYFFTLQUIQHIF-SJORKVTESA-N	430.548	0.680	0	40	ICAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O	12745777	CIYJXYMTFPFUCJ-GOSISDBHSA-N	440.445	0.228	0	40	ICAB	
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)NCc1ccc2c(c1)OCO2	14169153	YPPBHABXDMSQPL-ZDUSSCGKSA-N	438.531	0.930	0	40	ICAB	
CCN1C(=O)C[C@@H](N2CCC(C3CCN(S(=O)(=O)N4CCCC4)CC3)CC2)C1=O	15084303	GNESNGOWWPNSGP-GOSISDBHSA-N	426.583	0.898	0	40	ICAB	
Cc1ccc(N2C(=O)[C@H]3NN=C(C(=O)CN4C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(C)c1	18037685	ZSGYXRBIKPTTQR-MJGOQNOKSA-N	430.420	0.986	0	40	ICAB	
Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O	20235296	AWJHIGADIBWHBO-UHFFFAOYSA-N	446.939	0.245	0	40	ICAB	
Cc1cc(NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)no1	21604849	BKOCDXYXRMIDSH-LBPRGKRZSA-N	439.446	0.993	0	40	ICAB	
O=C(CSc1nnnn1-c1ccc(O)cc1)N1CCN(CC(=O)N2CCCC2)CC1	35361616	FQDLANYZFCKLFO-UHFFFAOYSA-N	431.522	0.227	0	40	ICAB	
CCN(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(Br)cc1	39986025	IJOAZRSEBKORIG-UHFFFAOYSA-N	434.356	0.908	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc4c(cc3=O)CCCC4)CC2)cc1	96344442	RQBIBODWEFQTPQ-UHFFFAOYSA-N	430.530	0.964	0	40	ICAB	
O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)NCCN2CCOCC2)CC1	101439209	UYNZRICXTSUPRN-PUZFROQSSA-N	430.549	0.787	0	40	ICAB	
CN(CC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1)C(=O)c1ccccc1F	224327414	OOVMVZXAOWPZMZ-UHFFFAOYSA-N	442.495	0.873	0	40	ICAB	
CCCCS(=O)(=O)N(C)CC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1	224327471	ACYSODPDKNIQFZ-UHFFFAOYSA-N	440.570	0.024	0	40	ICAB	
Cc1nnc2c(N3CC[C@H](NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)C3)nccn12	390831268	QVJQEYMPLHQODE-HNNXBMFYSA-N	429.506	0.692	0	40	ICAB	
COCCN1CCN(C[C@@]2(O)CCN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2O)CC1	585283835	IAJYTXVNYRKLNA-FPOVZHCZSA-N	425.957	0.471	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2nccs2)CCCCOC[C@H](O)[C@@H]1O	643913473	ZAGCQQXDUYTPHW-ULQDDVLXSA-N	429.539	0.371	0	40	ICAB	
CN(Cc1ccccn1)C(=O)C1=NO[C@@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1	1258994970	JBSHBZZNANOQLF-IBGZPJMESA-N	432.506	0.773	0	40	ICAB	
Cn1cnc2c1c(=O)n(CC(=O)Nc1nc(-c3ccc4c(c3)OCO4)cs1)c(=O)n2C	9468303	LSHABGFWQVXYOA-UHFFFAOYSA-N	440.441	0.925	0	40	ICAB	
Cc1ccc(C)c(Cn2c(-n3nc(C)cc3C)nc3c2c(=O)n(CC(N)=O)c(=O)n3C)c1	12231734	QSLOGMLBANAUNG-UHFFFAOYSA-N	435.488	0.850	0	40	ICAB	
COc1ccc(CC(=O)NCc2nnc3ccccn23)cc1S(=O)(=O)N1CCOCC1	13115740	ARMWAJFPIUXGBC-UHFFFAOYSA-N	445.501	0.618	0	40	ICAB	
COc1ccc([C@]2(C)NC(=O)N(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)C2=O)cc1	14128531	BCTXFRQEEXDLDZ-FQEVSTJZSA-N	443.460	0.748	0	40	ICAB	
COC(=O)CNS(=O)(=O)c1cccc(NC(=O)Cn2c(=O)cnc3ccccc32)c1	32932452	FLWMTCRNNVPZJR-UHFFFAOYSA-N	430.442	0.487	0	40	ICAB	
CS(=O)(=O)N(CC(=O)NCCN1CCOCC1)Cc1ccc(Br)cc1	408624417	UKAXKURFUZJFEC-UHFFFAOYSA-N	434.356	0.659	0	40	ICAB	
CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1	6195057	YQOVMOJFAVHUKL-QWHCGFSZSA-N	448.501	0.907	0	40	ICAB	
C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)C1=O	11904048	TYSNMOFFDBFMLY-ZDUSSCGKSA-N	430.504	0.527	0	40	ICAB	
C[C@@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12	15957558	RMTOHXUNGJLXEC-HOTVIMPFSA-N	435.436	0.764	0	40	ICAB	biogenic
OCCN1CCN(Cn2c(=S)n(CN3CCN(CCO)CC3)c3ccccc32)CC1	19790511	WANOJOOLSJJRJF-UHFFFAOYSA-N	434.610	0.307	0	40	ICAB	
CCc1noc(C)c1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	22223882	FXUFKOOYMQGMIB-UHFFFAOYSA-N	441.444	0.846	0	40	ICAB	
CC(C)C[C@@H](C(=O)N1CCN(S(=O)(=O)N(C)C)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	40070331	YBGLMXYTZFWNRF-BBWFWOEESA-N	440.566	0.303	0	40	ICAB	
C[C@H]1CN=C(N2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)S1	72312024	MENVUDICQQXELJ-AWEZNQCLSA-N	425.580	0.102	0	40	ICAB	
Cc1ccc2c(c1)N[C@]1(CCC(=O)N([C@H](C)C(=O)N3CCC(C(N)=O)CC3)CC1)NC2=O	72327952	WTSUBKUFLBOUGC-IQMFZBJNSA-N	441.532	0.972	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(Nc4ccccn4)ncn3)CC2)CC1	90607903	GLFDRNHNDPLVBJ-UHFFFAOYSA-N	445.549	0.935	0	40	ICAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)OCCN1C(=O)c2ccccc2S1(=O)=O	102129018	YTXJJHCTJBDZDE-KBPBESRZSA-N	432.454	0.716	0	40	ICAB	
CN(CC(C)(C)CN1CCOCC1)C(=O)C(=O)N(C)CC(C)(C)CN1CCOCC1	502849494	XNVGRSDAJXPUGY-UHFFFAOYSA-N	426.602	0.620	0	40	ICAB	
CC(=O)N1CCN(Cc2cn[nH]c2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1	2037971351	TWOJBGMQLLKDNL-FKBYEOEOSA-N	438.569	0.800	0	40	ICAB	
Nc1c(C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)c(=O)[nH]c(=O)n1C1CC1	11369467	NYDAJZMKLIEMHN-UHFFFAOYSA-N	433.494	0.192	0	40	ICAB	
COc1ccc2c(c1)C(=O)NC[C@@]1(CCC(=O)N(CC(=O)NC[C@@H]3CCCO3)CC1)O2	12087092	VUZJLIBOYKMBJR-AOMKIAJQSA-N	431.489	0.864	0	40	ICAB	
NC(=O)c1c(NC(=O)COC(=O)Cn2nnc3ccccc3c2=O)sc2c1CCC2	16258561	XNHXKPOGXFRPAT-UHFFFAOYSA-N	427.442	0.623	0	40	ICAB	
Cc1nc(CN(C)C(=O)CNS(C)(=O)=O)nc2c1CCC(=O)N2CCc1ccccc1	19698581	PMGJZDOZRYZXKG-UHFFFAOYSA-N	445.545	0.815	0	40	ICAB	
CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(CC)CC2)cc1	19818691	PYYZXBXPINGXCE-IBGZPJMESA-N	431.537	0.378	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCNC1=O	35325651	ZZUBKKMIPUMCAA-UHFFFAOYSA-N	431.312	0.307	0	40	ICAB	
Cc1cc2c(cc1S(=O)(=O)NC(=O)C1CCN(S(C)(=O)=O)CC1)O[C@@H](C)C(=O)N2	585273091	QRHDMYYUZHMRGS-NSHDSACASA-N	445.519	0.191	0	40	ICAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)C1=O	9739379	XSZKYFMFKMQXLZ-HXUWFJFHSA-N	427.461	0.826	0	40	ICAB	
Nc1nccnc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	10139066	AEWKFTJMBLSEGE-UHFFFAOYSA-N	439.881	0.402	0	40	ICAB	
COCCN(C(=O)CSc1ncn[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	11340775	RDWPQPYSAUANBS-UHFFFAOYSA-N	431.478	0.057	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	14244818	OPQXWUIUHOZUSF-AWEZNQCLSA-N	444.531	0.162	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)n(C)c1=O	22226516	NBYUCZWTPDBHLB-UHFFFAOYSA-N	449.475	0.841	0	40	ICAB	
CCN(C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	4565681	CCNRBHFAXXRYLT-AKHDSKFASA-N	447.437	0.102	0	40	ICAB	
O=C(NCCCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1	9600282	ATLIPVISHXCRDR-LJQANCHMSA-N	431.514	0.899	0	40	ICAB	
Cn1c(=O)c2ccccc2n2c(COC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)nnc12	12608198	XKJZGFQIIDTOGM-UHFFFAOYSA-N	446.423	0.718	0	40	ICAB	
CCS(=O)(=O)c1ccccc1C(=O)N1Cc2cn(C)nc2[C@H](C(=O)N2CCOCC2)C1	19701460	UDOIVQFLBFTQOD-QGZVFWFLSA-N	446.529	0.812	0	40	ICAB	
O=C(CN1CCN(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1)NC1CC1	22915446	CETYPJCWUDTCSG-LJQANCHMSA-N	434.562	0.103	0	40	ICAB	
CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1	28342968	VRZVDODOFSJVGF-KRWDZBQOSA-N	449.573	0.819	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCN2C[C@@H](C)O[C@H](C)C2)c1	31646426	HWGXUEMQNJHVRM-HZPDHXFCSA-N	428.555	0.104	0	40	ICAB	
O=C(Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2)NCc1ccc2c(c1)OCO2	32615433	UIVXEUQYKFPNNI-UHFFFAOYSA-N	445.435	0.998	0	40	ICAB	
O=C(Nc1cccc(C(=O)N2CCOCC2)c1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	40122362	SLTUCFGKBSBGOU-WBVHZDCISA-N	435.502	0.133	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2nc(N3CCOCC3)ncc2Cl)cc1	40123120	NLVLTBMATMZGLL-UHFFFAOYSA-N	425.898	0.587	0	40	ICAB	
CN(C)S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccn3)c(=O)c3ccccc23)CC1	79480575	WNOAQRLZRULRFK-UHFFFAOYSA-N	441.513	0.950	0	40	ICAB	
CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CN1CCC(C(N)=O)CC1	257311179	UIHPJNYLZVUOFO-HSZRJFAPSA-N	440.548	0.617	0	40	ICAB	
COCCn1c(N)c(C(=O)CN2CCC[C@H](C(=O)Nc3ccccc3)C2)c(=O)[nH]c1=O	29156129	AYRWSGMIUQMHGD-AWEZNQCLSA-N	429.477	0.299	0	40	ICAB	
CC[C@@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)n(C)c(=O)n1C	32865213	JUZKYTVWCYBSHC-PXAZEXFGSA-N	448.501	0.281	0	40	ICAB	
CN1CCN(S(=O)(=O)N2CCN(C(=O)CCOc3ccc(Cl)cc3)CC2)CC1	48287184	VXDJVBYDQYWMPU-UHFFFAOYSA-N	430.958	0.745	0	40	ICAB	
O=C(CNC(=O)[C@@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)NCc1ccco1	72301633	UBZDXEUMBBDFEW-KRWDZBQOSA-N	425.445	0.150	0	40	ICAB	
Cc1ccc2c(c1)N[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC(C(N)=O)CC3)CC1)NC2=O	72327950	WTSUBKUFLBOUGC-NPMXOYFQSA-N	441.532	0.972	0	40	ICAB	
NS(=O)(=O)c1ccc(N2CCN(C(=O)Cc3nnc(O)c4ccccc34)CC2)cc1	642371545	GSNNQMISTCMYJI-UHFFFAOYSA-N	427.486	0.874	0	40	ICAB	
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	9357685	RYBHOTGPLVVVMF-IRXDYDNUSA-N	438.440	0.309	0	40	ICAB	biogenic
Cn1c(=O)c2c(ncn2CC(=O)OCCCCN2C(=O)c3ccccc3C2=O)n(C)c1=O	9492599	QQFWDWXGTQYJCA-UHFFFAOYSA-N	439.428	0.053	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(C(N)=O)CC3)C2)cc1	9530539	YHBJDCUOWVWQSX-INIZCTEOSA-N	436.534	0.770	0	40	ICAB	
O=C(Cn1c(=O)cnc2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	9609029	JLUZPFKOXUEMQJ-HXUWFJFHSA-N	434.452	0.907	0	40	ICAB	
O=C(NCc1ccccc1)C1CCN(C(=O)Cn2cc(Br)c(=O)[nH]c2=O)CC1	12739831	PLIZHZPBYPHEPJ-UHFFFAOYSA-N	449.305	0.854	0	40	ICAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1OC	13071386	RRBAYNKPDOUNAL-ORAYPTAESA-N	439.490	0.116	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	14241311	HHSMYDLACOJBHU-QGZVFWFLSA-N	426.560	0.879	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccncc4)C[C@]34C=C[C@H]2O4)CC1	15905507	KSBITQWQWJKHLN-OZQHCQBDSA-N	426.473	0.664	0	40	ICAB	
COCCN1CCN(CC(=O)N2CCC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1	19593418	BZNMRQSJIFLJLS-IBGZPJMESA-N	431.581	0.940	0	40	ICAB	
COCCN1C[C@H](C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1=O	72338800	FDJNHOIJNOIRDY-DNVCBOLYSA-N	436.534	0.450	0	40	ICAB	
O=C(CCc1ccccc1)N1CC[C@@H](O)[C@](O)(CN2CCN(c3ncccn3)CC2)C1	585286739	UOJRQBMOLBHQPJ-OFNKIYASSA-N	425.533	0.556	0	40	ICAB	
CC(=O)NCC(=O)N1CCc2cc(C(=O)N[C@H]3C[C@H](C)N(c4cnn(C)c4)C3=O)ccc21	608231659	HDLLIUJCQCYDBX-UGSOOPFHSA-N	438.488	0.369	0	40	ICAB	
COc1cccc([C@]2(C)NC(=O)N(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)C2=O)c1	9547204	GRLJFZKINKONMU-FQEVSTJZSA-N	443.460	0.748	0	40	ICAB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2	11025536	KSFZBDAPWNSCDJ-GOSISDBHSA-N	429.404	0.786	0	40	ICAB	
NC(=O)CCS(=O)(=O)CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	14222263	APYUBAIXJPAJGS-UHFFFAOYSA-N	439.559	0.436	0	40	ICAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1	22851153	ABRXFTPCUQCVKN-KRWDZBQOSA-N	446.504	0.034	0	40	ICAB	
COCc1cc(=O)n(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(N2CCOCC2)n1	67219905	CFUUHBXBYVXNJJ-UHFFFAOYSA-N	448.476	0.891	0	40	ICAB	
CS(=O)(=O)N1CCC[C@H](c2nc(C(=O)NCCCN3CCOCC3)c3ccccn23)C1	306141776	WGFGMDJZVIRGHC-KRWDZBQOSA-N	449.577	0.925	0	40	ICAB	
Cc1nn(C)cc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCOc2cccc1c2	2037972556	BAFXAGCHZFXCRG-GXRSIYKFSA-N	435.521	0.368	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1	9465444	DGLQJXLHYDIWEQ-GOSISDBHSA-N	446.529	0.318	0	40	ICAB	
COc1ccc2c(c1)C(=O)N[C@@]1(CC2)CN(C(=O)c2ccnn2C)C[C@@H]1C(=O)N(C)C	12125537	GZANXEZGNMKGOW-VGSWGCGISA-N	425.489	0.704	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1N1CCC(C(N)=O)CC1	36589951	BPUJPRJXLKORNC-WMLDXEAASA-N	430.548	0.140	0	40	ICAB	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(S(=O)(=O)c3cccnc3)C2)CC1	79060901	XHXABPGEDLWMIG-UHFFFAOYSA-N	446.551	0.337	0	40	ICAB	
CCCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	254364380	NPFOITLUHMWFMJ-CWQOZTLDSA-N	447.437	0.596	0	40	ICAB	biogenic,in-vitro
Cc1nc2cc(NC(=O)CN3CC[C@@]4(CCCN4S(C)(=O)=O)[C@@H](O)C3)ccc2n1C	257229694	FZEHVJMYDFIRPH-ICSRJNTNSA-N	435.550	0.681	0	40	ICAB	
COCC(=O)N1CC2(C1)[C@H](C(=O)N1CCN(C)CC1)c1ccccc1C(=O)N2C(C)C	1549175046	XQUGLZRTOSSEEC-FQEVSTJZSA-N	428.533	0.636	0	40	ICAB	
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc[nH]n3)CS[C@H]12	3649827	UQWYUAURRDNBKR-BXUZGUMPSA-N	437.528	0.940	0	40	ICAB	biogenic,in-man
COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)c(OC)c1	8706568	IQEZNXBORNOVLX-UHFFFAOYSA-N	426.433	0.258	0	40	ICAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCCN1C(=O)c2ccccc2C1=O	9551425	ANSXHERXQLPHCO-UHFFFAOYSA-N	427.438	0.955	0	40	ICAB	
COCCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	9662625	CMNVRMMHXCIOSC-CYBMUJFWSA-N	425.532	0.781	0	40	ICAB	
COCCN(C(=O)Cc1c(C)nn(C)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	11199256	ZJWJXXINBKEUBB-UHFFFAOYSA-N	440.504	0.740	0	40	ICAB	
Cc1cc(=O)n2nc(CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)sc2n1	21901134	RHTIKNCYJAXAQF-UHFFFAOYSA-N	438.535	0.961	0	40	ICAB	
C[C@H](OC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	32945265	CPPXZEQYRMRNDU-CQDKDKBSSA-N	437.474	0.379	0	40	ICAB	
C[C@@H](C(=O)NC[C@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	48308631	CSVAFNIOONKEGN-HOTGVXAUSA-N	448.545	0.993	0	40	ICAB	
OC[C@@H](O)[C@H]1OCCCCCCOc2cccc(c2)N(Cc2ncc[nH]2)C[C@@H](O)[C@H]1O	2037972618	IRWOGGSQPAJHLD-UGESXGAOSA-N	435.521	0.829	0	40	ICAB	
O=C(NC1=NCCS1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9367765	LJGVOWGBJBIFMJ-UHFFFAOYSA-N	440.547	0.377	0	40	ICAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C)C(=O)Nc1sccc1C(N)=O	12886097	NUQCVHLJZCVRCC-MRVPVSSYSA-N	427.460	0.687	0	40	ICAB	
COc1ccc(C)cc1NC(=O)Cn1cnc2c(cnn2[C@H]2CCS(=O)(=O)C2)c1=O	16849855	FNDYCJZTIOQYBD-ZDUSSCGKSA-N	431.474	0.908	0	40	ICAB	
Nc1nc(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2sccc12	22747909	BKVBAZJLSCIRFT-LLVKDONJSA-N	427.577	0.697	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c(=O)n(C)c1=O	30373104	DEXCAMHOALTCBG-UHFFFAOYSA-N	430.889	0.383	0	40	ICAB	
COCCCN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC(O)(c4cccnc4F)CC2)[C@@H]3C1=O	100185605	RRLICWLSGWJGFJ-MIVHDCIWSA-N	445.491	0.849	0	40	ICAB	
O=C(NC[C@H](O)COc1ccc2c(c1)OCO2)C(=O)Nc1cnn(-c2ccccn2)c1	531017581	YELXZDSTRQREFS-AWEZNQCLSA-N	425.401	0.491	0	40	ICAB	
CC(C)[C@H]1NC(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)c2ccccc2OCCNC1=O	643562128	FSEALZYCUOAMRC-QFBILLFUSA-N	430.505	0.447	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12	5742779	KMOUJOKENFFTPU-YNWKUBOOSA-N	432.381	0.050	0	40	ICAB	biogenic,in-man
COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CO)nn2)CC1	8254136	VHWUWEVIMLHHOD-SXLOBPIMSA-N	440.548	0.838	0	40	ICAB	biogenic,in-vitro
CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)/C=C/C(=O)O)ccc3N3CCC[C@@H]32)C1=O	9433898	CIZNNSMPQWUGIF-MVGZEHJDSA-N	426.429	0.828	0	40	ICAB	
O=C(Cn1cnc2c(ncn2[C@H]2CCS(=O)(=O)C2)c1=O)Nc1ccc2c(c1)OCCO2	41104920	ZTJKOXLENCXRCP-ZDUSSCGKSA-N	445.457	0.363	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	77285716	DOMXKCPDQAYHFE-SDBHATRESA-N	428.785	0.509	0	40	ICAB	in-vitro
O=C(CCN1C(=O)c2ccccc2C1=O)NCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	94993019	HDKGYNLCHXCGIX-MRXNPFEDSA-N	448.479	0.958	0	40	ICAB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1	100772084	IMWXYFOBMBVTQY-MQYQWHSLSA-N	442.513	0.267	0	40	ICAB	
Cc1ncnc(C(=O)N2CCC3(CC2)O[C@H](C(=O)N2CCOCC2)Cn2ccnc23)c1C	2055795659	ALHURUOTEWHJPW-KRWDZBQOSA-N	440.504	0.679	0	40	ICAB	
O=C(COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)NC(=O)NC1CCCC1	12644418	JJOLNUQFVSJFKL-UHFFFAOYSA-N	436.490	0.817	0	40	ICAB	
CCCCn1c(N)c(N(CCC)C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(=O)[nH]c1=O	12881002	QMSIZVMAVQEIGY-UHFFFAOYSA-N	434.497	0.527	0	40	ICAB	
CN(C)c1ncc2c(=O)[nH]c(C3CCN(C(=O)C[C@@H]4CCS(=O)(=O)C4)CC3)cc2n1	19585700	WECLABMSIATNNN-ZDUSSCGKSA-N	433.534	0.915	0	40	ICAB	
Cc1nc(NCCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(N2CCOCC2)n1	38670691	XFEQCGLPMYQIGE-UHFFFAOYSA-N	448.549	0.714	0	40	ICAB	
CC(=O)N1CCN(C[C@@]2(O)CCN(CC3(O)CCN(c4ccccc4F)CC3)C2)CC1	257344453	ZXGAUBHWUZEMKZ-QHCPKHFHSA-N	434.556	0.758	0	40	ICAB	
Cc1nc(N2C[C@H]3CN(C(=O)[C@@H]4CC(=O)N(C5CCOCC5)C4)C[C@H]3C2)nc(O)c1F	1888855888	UOSUNNFLDKYNHG-KFWWJZLASA-N	433.484	0.552	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)n(C)c1=O	8685915	DDIHWXVDKQSKOW-UHFFFAOYSA-N	440.243	0.922	0	40	ICAB	
COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc(C(N)=O)cc4)cnc32)cc1OC	9517859	DSYYDLZDUCJXMW-UHFFFAOYSA-N	449.427	0.732	0	40	ICAB	
Cc1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2C[C@@H](O)C[C@@H]2C(N)=O)c(C)cc1Cl	14162573	LRFYSQDZWFMACL-NWANDNLSSA-N	429.926	0.557	0	40	ICAB	
Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1CCN1CCOCC1	20061987	UYXYATYLWZFZIL-UHFFFAOYSA-N	440.479	0.977	0	40	ICAB	
Cc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)nn2)n1	48985154	CCHZGCSLWZRXOE-UHFFFAOYSA-N	441.517	0.889	0	40	ICAB	
O=c1[nH]c2cc(Br)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2[nH]1	64976670	LXOMNEZZMJKMSK-UHFFFAOYSA-N	439.295	0.920	0	40	ICAB	
Nc1ncnc2c1ncn2[C@H]1CN(C(=O)c2ccc(OCCN3CCCC3)cc2)C[C@@H]1O	257201312	AHCYYMITLVZUEA-ROUUACIJSA-N	437.504	0.941	0	40	ICAB	
O=C(COc1ccc(CNC[C@]2(O)CCCN(c3ncccn3)C2)cc1)N1CCOCC1	257203179	AOYRFZCHOBVFSK-HSZRJFAPSA-N	441.532	0.835	0	40	ICAB	
CCCS(=O)(=O)N1CCc2nc3n(c(=O)c2C1)CC[C@@]31CCN(C(=O)NC(C)C)C1	306143819	YNLOIVDMHMSYQD-HXUWFJFHSA-N	437.566	0.806	0	40	ICAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C	9224079	ZHZCISXXTGNCHM-HNNXBMFYSA-N	441.488	0.902	0	40	ICAB	
COc1ccc(/C=c2\c(=O)n(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n23)cc1	13990331	ZJSJMXKDQNKMTI-QGOAFFKASA-N	443.463	0.651	0	40	ICAB	
CCCn1c(N)c(C(=O)CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)c(=O)[nH]c1=O	15032764	JEQAZKUKXNZFLQ-UHFFFAOYSA-N	429.525	0.756	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1	35310624	ZRVJQXPWYYNAJG-LJQANCHMSA-N	434.562	0.571	0	40	ICAB	
COc1ccccc1N1CCN(C(=O)Cn2ncc3c(c2=O)N(C)C(=O)CS3)CC1	62007015	SHYMMFJWOCHTLV-UHFFFAOYSA-N	429.502	0.669	0	40	ICAB	
NCCOc1ccc(C(=O)N[C@@H]2CCC[C@@H](n3cnc4c(N)nc(N)nc43)[C@@H]2O)cc1	257302905	SEXBETMDGVRVRH-IIAWOOMASA-N	426.481	0.213	0	40	ICAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cn2ccnc2)CCO1)N1CCOCC1	585284366	KMPFWPXFJYROSL-JOCHJYFZSA-N	446.479	0.948	0	40	ICAB	
Cc1nn(C)cc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCOCc2ccccc21	2037972677	YOLKTPSUYXYGPJ-SSGKUCQKSA-N	449.548	0.506	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2626100	NUYYTFQYEWWNIH-UHFFFAOYSA-N	429.458	0.451	0	40	ICAB	
COc1ccc(OC[C@@H](O)Cn2c(NCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1	10385754	JXMYPGFTMIMEHP-AWEZNQCLSA-N	431.493	0.950	0	40	ICAB	
O=C(CSc1nnc(O)nc1O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13638170	KTZBKBYNAJZBEW-UHFFFAOYSA-N	427.464	0.035	0	40	ICAB	
O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1	22930275	FNLFOSSIJSCLFU-FQEVSTJZSA-N	433.574	0.917	0	40	ICAB	
Cn1c(-c2cccs2)nnc1S(=O)(=O)CC(=O)N1CCN(C(=O)c2ccco2)CC1	58082632	GIROXYYNFZVWOV-UHFFFAOYSA-N	449.514	0.895	0	40	ICAB	
Cn1c(=O)oc2ccc(S(=O)(=O)N3CCCN(c4ccc5nncn5n4)CC3)cc21	1775968482	OPFBFEYFSXHOLB-UHFFFAOYSA-N	429.462	0.470	0	40	ICAB	
COc1cc(CN2C[C@@H]3C[C@H](NC(C)=O)CN3C(=O)[C@@H]2CNC(=O)C2CC2)ccc1F	2332241981	CETUZOJNEIWKOE-LNLFQRSKSA-N	432.496	0.650	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)N[C@H](C)CC	3397750	LRNXBCGLIPSNQC-XHUWNUMLSA-N	446.525	0.768	0	40	ICAB	
COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O	5742783	NEPMMBQHELYZIW-NXVFQZFNSA-N	448.424	0.286	0	40	ICAB	
CCn1c(CCC(N)=O)nnc1SCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O	9256138	LEIPZVIEUINOIS-UHFFFAOYSA-N	437.526	0.340	0	40	ICAB	
O=C(NCC(=O)N1CCOCC1)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1	13692923	RFDABJKXXAEBOI-UHFFFAOYSA-N	441.525	0.885	0	40	ICAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	18526016	ATWVBPMJNHEXEW-CALCHBBNSA-N	435.477	0.610	0	40	ICAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)C1	224261523	PKQISVUZGBNAIF-OAHLLOKOSA-N	447.579	0.494	0	40	ICAB	
O=C(NCCn1ccc(-c2cnccn2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	245174000	YFVOTDNZNMFPBS-UHFFFAOYSA-N	442.501	0.791	0	40	ICAB	
CN1c2ncccc2C(=O)NC12CCN(C(=O)CN1C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C1=O)CC2	248092988	WIQTVHHFVKSLFL-DFEHZGFQSA-N	437.500	0.611	0	40	ICAB	
O=c1[nH]c2ccc(S(=O)(=O)N(CCO)C[C@@H](O)Cn3ccc4ccccc43)cc2[nH]1	257316872	VHJCXPUVBBRZPE-HNNXBMFYSA-N	430.486	0.855	0	40	ICAB	
CC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)CC1	585283104	PTWYNEOHQZACAW-DEOSSOPVSA-N	447.576	0.951	0	40	ICAB	
Cn1cc(N2CCC(N=c3[nH]c4c(S(C)(=O)=O)cccc4s3)CC2)c(=O)n(C)c1=O	1889191423	KJUYYDTXSKTIER-UHFFFAOYSA-N	449.558	0.600	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)c2ccc(I)cc2)c(=O)n(C)c1=O	3341438	AZXASEHZJZMYAS-UHFFFAOYSA-N	443.197	0.311	0	40	ICAB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(c2ncccn2)CC1	9245023	OJODXZKMUCIMMP-UHFFFAOYSA-N	437.547	0.450	0	40	ICAB	
COC[C@H](C)n1c(C)cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C	9731273	GZZCEWKINMYYFQ-ZDUSSCGKSA-N	445.476	0.486	0	40	ICAB	
Cc1cc(N(CC(=O)NCCN2CCOCC2)S(C)(=O)=O)ccc1Br	13566828	SHKAQNNEISWTSY-UHFFFAOYSA-N	434.356	0.972	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c(=O)n(C)c1=O	15365662	MLSCOYBXXPNIDN-UHFFFAOYSA-N	430.889	0.383	0	40	ICAB	
O=C(O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(O)[nH]c(=O)c3n2)cc1)C(=O)O	17421394	KFTXGCKSLKYBTJ-GFCCVEGCSA-N	442.388	0.079	0	40	ICAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	20611884	JVRBFWIIQRJPPY-SYSFZUQMSA-N	448.479	0.800	0	40	ICAB	biogenic
O=C(c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3)N(CCO)CCO	57761863	FEPUMNIAWZBJAT-UHFFFAOYSA-N	436.512	0.882	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)CN2CCC(CCN3CCOCC3)CC2)cc1	58158699	QIQVHVIIFWRTDT-UHFFFAOYSA-N	438.594	0.427	0	40	ICAB	
CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCN(CC(=O)NC(C)C)CC3)cc(C(C)C)nc21	78517919	XCHHAEXTQRQNNH-UHFFFAOYSA-N	444.536	0.511	0	40	ICAB	
COc1cc2ncn(CC(=O)N[C@@H](C(=O)N3CCOCC3)C(C)C)c(=O)c2cc1OC	80357512	ZCPGDWJWFSNVGF-LJQANCHMSA-N	432.477	0.413	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1	253401924	NTAVOOHYFSIXJM-UHFFFAOYSA-N	431.540	0.727	0	40	ICAB	
COC1(CC(=O)N2CCC3(CC2)O[C@@H](C(=O)N2CCOCC2)Cn2ccnc23)CCC1	2055793588	ZSCPSYJGFFESAP-QGZVFWFLSA-N	432.521	0.918	0	40	ICAB	
NC(=O)c1c(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)sc2c1CCC2	2640464	LOZHYPGRIIZFHQ-UHFFFAOYSA-N	442.453	0.521	0	40	ICAB	
CC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N[C@@H](C)C(=O)O	8790652	UILUHTRFLKAGRC-DZKIICNBSA-N	447.488	0.931	0	40	ICAB	biogenic
Nn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1	9509538	MMAPHFXAOKFXTB-UHFFFAOYSA-N	432.531	0.757	0	40	ICAB	
O=C(COc1ccc(Br)cc1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1	12624650	DDANIAOGCUUXJY-CYBMUJFWSA-N	445.335	0.933	0	40	ICAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Cn1cnc2sc(C)c(C)c2c1=O	13108635	ATFLKGORHQTILS-ZDUSSCGKSA-N	440.547	0.227	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3ccc(C(F)(F)F)n3)[C@@H]2SC1	13847964	WOYJRZLLONOBTG-FZMZJTMJSA-N	448.379	0.204	0	40	ICAB	
O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(CN2CCOCC2)cc1	22926877	PVAJZJUUFSTFIM-UHFFFAOYSA-N	429.565	0.697	0	40	ICAB	
CCOC(=O)c1c(NC(=O)CN(C)C[C@@H](O)COC)sc(C(=O)OCCOC)c1C	72296491	PDZLBBQYXQSCGL-CYBMUJFWSA-N	446.522	0.914	0	40	ICAB	
COc1ccc2c(c1)O[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCN(C)CC3)CC1)NC2=O	72327481	LLHWLFPKMAYIFE-NYHFZMIOSA-N	430.505	0.689	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)c1	9519517	UEZSJKVUHZWZDG-LJQANCHMSA-N	446.529	0.868	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1	12080737	MIZGFHNVMAQKCI-LJQANCHMSA-N	441.440	0.655	0	40	ICAB	
Cc1nn(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2ccc(F)cc2)c(C)c1C	12232079	IDJHEGQODIFZHG-UHFFFAOYSA-N	439.451	0.680	0	40	ICAB	
O=C([C@@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3ccccc3)CC2)O1)N1CCOCC1	96144814	GUGMEFHUSHBXKM-SFHVURJKSA-N	446.529	0.821	0	40	ICAB	
Cc1ccccc1OC[C@H](O)Cn1c(SCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C	170624397	JWKSDYPOIQUZQP-GFCCVEGCSA-N	434.474	0.359	0	40	ICAB	
CCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@H]3C1=O	248086789	SMLDDWHDCGOXMO-DBHNTLKXSA-N	437.500	0.382	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)CCCC(=O)O)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O	257297350	RGWUUCDQLOMNSL-UGSOOPFHSA-N	443.884	0.931	0	40	ICAB	
CC[C@@H]1CN(C(=O)NCc2ccc(OC)cc2)[C@H](CO)[C@@H]1CN1CCS(=O)(=O)CC1	1772594663	GWNVELVIBPHEKP-MISYRCLQSA-N	439.578	0.954	0	40	ICAB	
COc1ccc(-c2ncnc(N3CCN(S(=O)(=O)N4CCOCC4)CC3)c2F)cc1	1775972573	LJDWYOHBGMFGBJ-UHFFFAOYSA-N	437.497	0.990	0	40	ICAB	
COc1ncc(CN2CCO[C@]3(CO[C@@H](C(=O)N4CCC[C@@H](C(N)=O)C4)C3)C2)cc1C	2056226118	KTIWLCDYEXYZRB-HMFYCAOWSA-N	432.521	0.482	0	40	ICAB	
Cn1c(COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O	10609683	MVFRTSSZLATJNV-UHFFFAOYSA-N	449.407	0.515	0	40	ICAB	
O=C1NC(=O)[C@@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)N1	12899382	PCPWSJIQUIGWPS-CYBMUJFWSA-N	448.423	0.527	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)CC1	13628720	JIAHNOXZQLRQPM-UHFFFAOYSA-N	430.505	0.956	0	40	ICAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(c3ncccn3)CC2)C1=O	35296285	RVZLHMSSJLBTCW-QFIPXVFZSA-N	437.504	0.573	0	40	ICAB	
COC(=O)c1cn(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(C)n1	79020915	KVGPQKVLZAHELQ-UHFFFAOYSA-N	436.490	0.946	0	40	ICAB	
C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	95961513	ONFQQEFHJHLUHD-OLZOCXBDSA-N	440.591	0.467	0	40	ICAB	
COC(=O)CN1CC2(CCN(C(=O)CN(C)C)CC2)COc2ccccc2S1(=O)=O	96145233	CORUWBIRPULQFJ-UHFFFAOYSA-N	439.534	0.413	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1	104896753	LFEUICHQZGNOHD-XSXWSVAESA-N	446.408	0.353	0	40	ICAB	
CCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)NC(C)(C)C	5918555	BDIIXRNRGBUABZ-UHFFFAOYSA-N	435.529	0.067	0	40	ICAB	
O=P(O[C@H]1C=CS(=O)(=O)C1)(O[C@H]1C=CS(=O)(=O)C1)O[C@H]1C=CS(=O)(=O)C1	6073492	IAPRBLXVEQAOGK-SRVKXCTJSA-N	446.417	0.076	0	40	ICAB	
COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)NC(C)C)CN32)cc1	15707741	LTHPPKCJRYGNCC-SCTDSRPQSA-N	431.537	0.741	0	40	ICAB	biogenic,in-vitro
CN(C)C(=O)CN1CCN(C(=O)Cn2cc(C(=O)Nc3ccc(F)cc3)ccc2=O)CC1	19751592	GGJPOMWKPWKAMI-UHFFFAOYSA-N	443.479	0.472	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)CCNC(=O)NCc2ccccc2)CC1	22282751	NZNLXDBBZCWGAX-UHFFFAOYSA-N	425.555	0.607	0	40	ICAB	
O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)C12CC3CC(CC(C3)C1)C2	27531082	FRAFPDLFQRAJKO-BJQAFCSQSA-N	429.477	0.593	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)CCNC(C)=O)c1	32960914	QWOIJCCVEAUNMG-UHFFFAOYSA-N	439.582	0.934	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)NCCn2ncc3c(N4CCCCCC4)ncnc32)CC1	35590544	DTNAAVKMIPSJNA-UHFFFAOYSA-N	449.581	0.995	0	40	ICAB	
O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3coc4cc(O)ccc4c3=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	36375370	ATUYSKUVHUPXBV-ZFORQUDYSA-N	430.365	0.437	0	40	ICAB	endogenous,in-man
CC(C)CCN(CCC(C)C)S(=O)(=O)NCCN1CCN(S(C)(=O)=O)CC1	58046283	JIKCHJPCQIMTOF-UHFFFAOYSA-N	426.649	0.792	0	40	ICAB	
Cn1cc(C(=O)NC2CCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC2)cn1	69926843	ZBMQASIKBCIDNW-BQFCYCMXSA-N	434.566	0.867	0	40	ICAB	
COc1ccc2c(ccn2CCNC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	71287077	NCWCCDOTQJSPFI-OAHLLOKOSA-N	432.502	0.932	0	40	ICAB	
COc1cccc([C@]2(C)NC(=O)N(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)C2=O)c1	102832169	XZUKMTMPQNVKKB-WCJKSRRJSA-N	440.456	0.835	0	40	ICAB	
Cc1nc2n(n1)C[C@@H](NC(=O)C(=O)Nc1cccc(C(=O)NCc3ccccn3)c1)CC2	589244218	UZWFYYLFYTZPTQ-SFHVURJKSA-N	433.472	0.981	0	40	ICAB	
Cc1cc(=O)c(O)c(C2(CC(=O)NCC(=O)Nc3ccc(C(N)=O)cc3)CCOCC2)o1	1547139512	RRHYYSNLCGZACN-UHFFFAOYSA-N	443.456	0.946	0	40	ICAB	biogenic
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1O	1903860577	WACBUPFEGWUGPB-YYDGMXKLSA-N	446.408	0.353	0	40	ICAB	
COCCCn1c(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc2c(=O)n3cccc(C)c3nc21	9003989	DXJUGLZWJAYVDP-CQSZACIVSA-N	432.502	0.911	0	40	ICAB	
Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2F)cc(=O)n(C)c1=O	9186354	ZBEFAGFHYOFIBI-LJQANCHMSA-N	438.459	0.881	0	40	ICAB	
CCOC(=O)CNC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12	9519651	DMBKTZNWBBYSCJ-UHFFFAOYSA-N	435.502	0.717	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CC1	12813896	FZHHBZAPZJYRBA-UHFFFAOYSA-N	449.982	0.845	0	40	ICAB	
O=c1[nH]c(N2CCOCC2)nc2c1CN(Cc1nnnn1Cc1ccc(F)cc1)CC2	19334922	UVTNXGQOZDIPKP-UHFFFAOYSA-N	426.456	0.339	0	40	ICAB	
Cn1cc2c(n1)[C@@H](C(=O)NCCc1ccc(F)cc1)CN(C(=O)CN1CCCC1=O)C2	19701245	PXTVHSLFWYDOHJ-SFHVURJKSA-N	427.480	0.966	0	40	ICAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1	25066696	CLOIBXZMEVQFCF-PIGZYNQJSA-N	439.490	0.794	0	40	ICAB	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)NCc3cccnc3)C2)CC1	78970546	RBRUNKPGRCUVNI-UHFFFAOYSA-N	439.538	0.858	0	40	ICAB	
COc1cc(C(=O)NCCNS(=O)(=O)c2sc(=O)[nH]c2C)cc2c1OCCO2	95981279	KCAPFFGIZSLNBF-UHFFFAOYSA-N	429.476	0.233	0	40	ICAB	
CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1)N1[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H](c3ccccc3)N21	170620843	HXVRQUWNLUVFFZ-XETNVZRVSA-N	430.464	0.982	0	40	ICAB	
CN1C(=O)[C@@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@@H]3N1[C@H]2c1ccccc1	170620845	HXVRQUWNLUVFFZ-WMDIELAYSA-N	430.464	0.982	0	40	ICAB	
CCCCS(=O)(=O)N(C)CC(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	224334749	IFNQZATWLVDIHX-UHFFFAOYSA-N	440.570	0.024	0	40	ICAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)NC(C)(C)C	2637031	DJUQMJUEQCELBT-IINYFYTJSA-N	449.913	0.535	0	40	ICAB	
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21	3830451	WZOZEZRFJCJXNZ-HOCLYGCPSA-N	427.460	0.099	0	40	ICAB	in-vitro
CN(Cc1ccccc1)Cc1cn(C[C@H]2O[C@@H](CC(=O)N3CCCC3)[C@H](O)[C@@H]2O)nn1	8624460	ITBBKXBGZXGDKY-YUVXSKOASA-N	429.521	0.412	0	40	ICAB	biogenic,in-vitro
CC(C)NC(=O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1	12321276	SLIMOTAAHSPSJW-GFCCVEGCSA-N	425.536	0.733	0	40	ICAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	12686882	GTOMYFZNHUVMFD-BMGDILEWSA-N	447.513	0.986	0	40	ICAB	
COC(=O)c1sc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)c(C(=O)OC)c1C	33047997	PIVCNZHGPCLJJB-UHFFFAOYSA-N	430.504	0.873	0	40	ICAB	
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1	58158707	HEVMICVOMKVHMA-MOPGFXCFSA-N	430.530	0.511	0	40	ICAB	
CCN1CC[C@]2(CCC1=O)C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1O2	72327866	VGNDQAXOEYCFCQ-OPAMFIHVSA-N	426.473	0.948	0	40	ICAB	
CCn1cc([C@@H]2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)N(C)S(=O)(=O)N2)c(C)n1	72335045	ROQXNTKOVDUOJM-JKSUJKDBSA-N	435.506	0.836	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)N2[C@@H]3CC[C@@H]2Cn2c(nc4ccccc4c2=O)C3)CC1	100119195	MJSLUVPFYSPWEC-HZPDHXFCSA-N	430.530	0.984	0	40	ICAB	
O=C(Cn1c(O)nc2ccccc2c1=O)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	524730645	QUHASTZWWUMLFV-CVEARBPZSA-N	435.484	0.499	0	40	ICAB	biogenic
C[C@H](O)[C@H](NC(=O)C[C@@H](CNC(=O)C1CCNCC1)c1ccc(Cl)cc1)C(=O)O	8739693	JWZXOKJSFIXIBL-QITLCBANSA-N	425.913	0.880	0	40	ICAB	
COc1ccc([C@@H](CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)N2CCCC2)cc1	8895053	PHEVIJIHHKZTPB-QGZVFWFLSA-N	440.504	0.396	0	40	ICAB	
Cn1cc(C(=O)NCCCN2CCCC2=O)c2[nH]c(=O)n(-c3ccc(F)cc3)c(=O)c21	9820485	SOXRXQXCTMOXEH-UHFFFAOYSA-N	427.436	0.899	0	40	ICAB	
C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(F)cc1	22357426	SBMALGZLUADXEL-SMDDNHRTSA-N	425.438	0.861	0	40	ICAB	
O=C(O)CC1(CC(=O)N[C@@H]2CC[C@@H](n3cc(F)c(O)nc3=O)[C@H](O)[C@@H]2O)CCCC1	257272780	NDVSRRPGKPSGEY-BHTHQVBYSA-N	427.429	0.055	0	40	ICAB	
Cn1c(=O)c2cc(NC(=O)CC[S@@](=O)c3ccc4c(c3)OCCO4)cnc2n(C)c1=O	530804188	BKUAHKIXTHATRH-WJOKGBTCSA-N	444.469	0.540	0	40	ICAB	
C[C@]1(NCC(=O)N2CCN(C(=O)CN[C@]3(C)CCO[C@H]3C3CC3)CC2)CCO[C@H]1C1CC1	543234886	AEICIXAEEOAATO-NEWJYFPISA-N	448.608	0.752	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCC1(N2CCOCC2)CCCCC1	22411305	PZWNEPHOXZLWFZ-UHFFFAOYSA-N	447.580	0.999	0	40	ICAB	
O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cn4cncn4)cc3)cc21	32592335	WOJHTWSPLKTLJB-UHFFFAOYSA-N	443.441	0.937	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1	35400105	OZRKLGGHXVWASI-UHFFFAOYSA-N	436.490	0.643	0	40	ICAB	
CN(C(=O)c1cccc(OCCN)c1)[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257292895	QNJWQGJHICQVKL-BQFCYCMXSA-N	425.493	0.973	0	40	ICAB	
COc1ccc2c(c1)[C@@]1(C)CC[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)C(C)(C)[C@H]1CO2	257307615	SZMDWWXAPJAHJF-MHSFJNQCSA-N	438.517	0.967	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)N1[C@@H](C)[C@H](C)NC(=O)[C@H]1C	1562173022	UNWMJTTXCPEFCC-MELADBBJSA-N	440.522	0.845	0	40	ICAB	
COc1ccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3C)CC2)cc1	1340414	FKXPILZQUQAIGI-UHFFFAOYSA-N	443.533	0.498	0	40	ICAB	
CCOC(=O)C1=c2s/c(=C/c3ccco3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccco1	8893433	XSTOEXWWXLJYTB-JWAFFJSPSA-N	442.449	0.736	0	40	ICAB	
CCn1cc(Cl)c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)n1	16193264	FLBVSFICUQZEDV-NHYWBVRUSA-N	428.854	0.472	0	40	ICAB	
O=c1c2ccccc2n(C[C@@H](O)CN2CCCCC2)c(=O)n1C[C@H](O)CN1CCCCC1	17206457	MPZYJOFPYJMYMD-VQTJNVASSA-N	444.576	0.857	0	40	ICAB	
CN(C)C(=O)CN1CCN(C(=O)[C@H]2CCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1	19748068	YETDVSLSQRKWDP-HNNXBMFYSA-N	426.514	0.069	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)NCC(=O)N1CCN(C/C=C/c2ccccc2)CC1	36366133	IXRYWLTUHPOKOL-RMKNXTFCSA-N	446.511	0.765	0	40	ICAB	
COCCCNC(=O)CN1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1	67336589	HRSFPUBAUNSBNG-UHFFFAOYSA-N	427.509	0.586	0	40	ICAB	
CN(C)c1nc2ccc(NC(=O)C(=O)Nc3cnn(CCN4CCOCC4)c3)cc2o1	95461431	OGQVSHNCHWZWFV-UHFFFAOYSA-N	427.465	1.000	0	40	ICAB	
NCCCOc1cccc(C(=O)N[C@@H]2CCC[C@@H](n3cnc4c(N)nc(N)nc43)[C@@H]2O)c1	257305632	SQVOWDZDTDRPKV-BFYDXBDKSA-N	440.508	0.603	0	40	ICAB	
CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)[C@H]3CCCN3S(=O)(=O)CC)cc2NC1=O	585280933	CYVTYWPFWONCBS-ZIAGYGMSSA-N	445.519	0.415	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)cc1	8684971	YMWVHDAGCZATDU-GOSISDBHSA-N	432.502	0.560	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc1	9127059	HGRAOFDRNJSTER-UHFFFAOYSA-N	441.535	0.710	0	40	ICAB	
CC(C)NC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	9634571	RYJYTNYYLMMRFP-UHFFFAOYSA-N	431.442	0.238	0	40	ICAB	
CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	12756999	SZRJLLXFWNRLBO-BBRMVZONSA-N	449.485	0.925	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1	12920222	DXEANJLLNANKGG-CHWSQXEVSA-N	436.939	0.714	0	40	ICAB	
O=C1CN(c2ccc(NC(=O)[C@H]3CS[C@@H](Cc4ccccc4F)C(=O)N3)cn2)CCN1	27267908	HVANJMXDHPZOGO-SJORKVTESA-N	443.504	0.938	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1	38756249	NMEGLCQUYDTDPI-OAHLLOKOSA-N	444.579	0.928	0	40	ICAB	
CCOCCn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C	57128853	UQWXPQYNYOQUFH-UHFFFAOYSA-N	444.511	0.932	0	40	ICAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)s1	223489363	QUEAEOWCVZFYNH-NSHDSACASA-N	444.516	0.969	0	40	ICAB	
CCCS(=O)(=O)N1CCc2nc3n(c(=O)c2C1)CC[C@]31CCN(C(=O)NC(C)C)C1	306143818	YNLOIVDMHMSYQD-FQEVSTJZSA-N	437.566	0.806	0	40	ICAB	
COc1ccc(C(=O)NCCCN2CCCC2=O)cc1S(=O)(=O)N1CCOCC1	5825383	YWHDNNZVLLHKPP-UHFFFAOYSA-N	425.507	0.458	0	40	ICAB	
O=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(CN2C(=O)CNC2=O)cc1	11320572	VPHXTFJWNSDPSH-UHFFFAOYSA-N	437.456	0.639	0	40	ICAB	
Cn1c(N)c(C(=O)CSc2nnc(N3CCCC3)n2Cc2ccco2)c(=O)n(C)c1=O	11428658	OIGLUCWUWCDRPD-UHFFFAOYSA-N	445.505	0.474	0	40	ICAB	
C[C@H](OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(N)=O	11677002	ALYKTBKZQKBWMM-LBPRGKRZSA-N	431.898	0.370	0	40	ICAB	
Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)c(F)c1	22610404	CIJNZTKIEOSYIY-GFCCVEGCSA-N	442.451	0.984	0	40	ICAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2S(=O)(=O)c2ccccc2)cc1	36359228	LHBWVFHTACQWRE-KRWDZBQOSA-N	431.470	0.991	0	40	ICAB	
CC1=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H](c2cc(C)nn2C)n2ncnc2N1	36621387	ZSIISIWKWZPBQA-MRXNPFEDSA-N	428.478	0.895	0	40	ICAB	
O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N[C@@H]1CCS(=O)(=O)C1	44893843	KTDHIGFXZVENEB-CYBMUJFWSA-N	426.292	0.976	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12	140481289	MYXNWGACZJSMBT-IAAKTDFRSA-N	432.381	0.092	0	40	ICAB	
COc1ccc(NC(C)=O)c(NC(=O)CN2CCO[C@](C)(C(=O)N3CCOCC3)C2)c1	257207384	BHMUXCBMUMSJSF-NRFANRHFSA-N	434.493	0.542	0	40	ICAB	
CO[C@@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C[C@]12CCCO2	257215583	CQSSMWKYTNNJTQ-UYAOXDASSA-N	439.534	0.526	0	40	ICAB	
O=C(NCCN1C(=O)c2cccnc2C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	390829314	DMZUIECVRRRFPA-UHFFFAOYSA-N	444.469	0.129	0	40	ICAB	
COc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N(CC(=O)NC[C@H]3CCCO3)CC1)O2	12087095	VUZJLIBOYKMBJR-OPAMFIHVSA-N	431.489	0.864	0	40	ICAB	
CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1	14242901	MOPHJMGKQVZBGV-KBPBESRZSA-N	443.595	0.985	0	40	ICAB	
Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3cnccn3)n2)c(C)c1Br	21455209	NVRCWDDFLLBJJY-UHFFFAOYSA-N	449.269	0.644	0	40	ICAB	
Cc1nc(S(=O)(=O)NCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1C	58215500	YYRMYJAOXYEWMN-UHFFFAOYSA-N	432.506	0.833	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)CC1	216236180	WKPQDWNUOOPIGD-UHFFFAOYSA-N	425.507	0.763	0	40	ICAB	
O=C(CCn1nc(O)ccc1=O)NCc1cccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)c1	257265548	LZDHYQHZGPPSQN-YSSFQJQWSA-N	427.461	0.762	0	40	ICAB	
CC[C@@H](CN1CCOCC1)NC(=O)Nc1ccc(NC(=O)CCN2C(=O)CNC2=O)cc1	1203182895	HYGNVYUYPCZMQD-HNNXBMFYSA-N	446.508	0.799	0	40	ICAB	
CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)c1ccc(Br)s1	1637062188	SECNXBFOKHKTNV-SCZZXKLOSA-N	428.312	0.826	0	40	ICAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2C[C@H]3CN(c4ncccn4)C[C@@H]3C2)cc1	1888891047	FIRAQEULWMESIO-HUUCEWRRSA-N	427.486	0.887	0	40	ICAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1ccccn1	3234246	BOCWYOWWHSNLPQ-UHFFFAOYSA-N	435.458	0.907	0	40	ICAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13121300	PEUAJCLHPWGGJJ-CQSZACIVSA-N	444.531	0.116	0	40	ICAB	
C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12	15957338	MWRPTJIDKCQYQG-BWCBDTGESA-N	435.436	0.717	0	40	ICAB	biogenic
COC(=O)CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1	17440929	KKFRRCWCIDZLLR-UHFFFAOYSA-N	425.507	0.206	0	40	ICAB	
COc1ccccc1N(CCC(N)=O)C(=O)CN1CCN(CC(=O)N2CCCCC2)CC1	23301778	SQXGTRHVRDLEKN-UHFFFAOYSA-N	445.564	0.534	0	40	ICAB	
CC(=O)N[C@@H]1[C@@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@@H](CO)[C@@H](O)[C@@H]1O	62725261	AXRUKOYBSKRHCP-HHDHJILLSA-N	440.257	0.484	0	40	ICAB	
COc1cc(/C=C2/C(=O)Nc3ccccc32)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	85880077	HWCKXEFWCFEREN-SHRVCJEWSA-N	429.425	0.367	0	40	ICAB	biogenic
CCN1C(=O)[C@H]2CN(C(=O)N(C)C)C[C@H]2C12CCN(S(=O)(=O)c1cn(C)cn1)CC2	96262335	HRKYVUBXMGZQFZ-LSDHHAIUSA-N	438.554	0.035	0	40	ICAB	
CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)Cn1cnc2c(OC)ncnc21	524731904	OPNWUIWDZNLWHY-AWEZNQCLSA-N	440.460	0.552	0	40	ICAB	biogenic
O=C(NC[C@]1(O)CN(Cc2cccc(CN3CCOCC3)c2)C[C@H]1O)c1cscn1	585274459	XOKDZTZKFIDSRZ-CTNGQTDRSA-N	432.546	0.313	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2C[C@H]3CN(c4ccc5nncn5n4)C[C@@H]3C2)c1	1888944383	UKWVEUKTQNJNDL-ZIAGYGMSSA-N	430.490	0.898	0	40	ICAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC)[C@@H]1c1ccco1	4388580	WATFBQSYVIEBNL-QLKUMGTLSA-N	442.449	0.736	0	40	ICAB	
COc1cc(C(=O)NCc2cccc(NS(C)(=O)=O)c2)cc(OC)c1OCC(N)=O	10548894	LJPBBHOYXYLMBQ-UHFFFAOYSA-N	437.474	0.869	0	40	ICAB	
Cc1ccc2c(c1)S[C@@H](C(=O)N1CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC1)C2	11747428	WYJMDVHTVLGXBZ-GOSISDBHSA-N	448.570	0.982	0	40	ICAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12569323	LFWDCPVNIOYKMO-UHFFFAOYSA-N	447.469	0.805	0	40	ICAB	
CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(CCC(N)=O)n1C[C@H]1CCCO1	12777590	DTPKTYTXXREMRL-CQSZACIVSA-N	440.570	0.340	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1	32987871	KIYLKRPTOSUFLK-CRAIPNDOSA-N	438.550	0.635	0	40	ICAB	
CN(CC(=O)N[C@@H]1CC(=O)N(CCOc2ccccc2)C1)S(=O)(=O)c1cccnc1	78870302	UNNQTBZZUDBIBK-MRXNPFEDSA-N	432.502	0.498	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@@H]1n1nc(-c2ccc(C)cc2)n(C2CC2)c1=S	104195416	QKDWWFITLRLEOY-RXYDEIHYSA-N	434.518	0.841	0	40	ICAB	
CC(=O)NCC(=O)N1CCc2cc(C(=O)N[C@@H]3C[C@@H](C)N(c4cnn(C)c4)C3=O)ccc21	608231655	HDLLIUJCQCYDBX-FZKQIMNGSA-N	438.488	0.369	0	40	ICAB	
CCN(C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)[C@H]1CCS(=O)(=O)C1	12850050	HNTNWXFELACRCO-GJZGRUSLSA-N	439.559	0.883	0	40	ICAB	
NC(=O)COc1ccc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1	15525081	SZWXCKLUUPQAFO-QGZVFWFLSA-N	446.481	0.928	0	40	ICAB	
Cc1cccc(CC(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(S(C)(=O)=O)C4)C2)c1	19234624	XIBWNWKMYWLKQH-INIZCTEOSA-N	430.530	0.955	0	40	ICAB	
CC(=O)[C@H](C)n1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20026535	KQGJBPUUQXNDKE-INIZCTEOSA-N	438.532	0.902	0	40	ICAB	
O=C(CN1CCO[C@H](c2ccc(F)cc2)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	29539053	ASOJKSRRJGFXSS-MOPGFXCFSA-N	425.526	0.530	0	40	ICAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1cccnc1N1CCOCC1)C2=O	32850470	NEVNTMOMWYFYGC-UHFFFAOYSA-N	445.476	0.607	0	40	ICAB	
O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)c2c(nc(N3CCOCC3)[nH]c2=O)N1	38828155	NHKFHMHGXOXNMC-GFCCVEGCSA-N	427.417	0.442	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)Nc1cc(C2CC2)nn1[C@H]1CCS(=O)(=O)C1	78870176	WZLYSEKPJHSPGV-ZDUSSCGKSA-N	428.474	0.864	0	40	ICAB	
Cn1ccc(C(=O)N2C[C@H]3Oc4ncccc4S(=O)(=O)N(Cc4ccccn4)[C@@H]3C2)n1	306135217	OLCUERFXHQPKRE-IAGOWNOFSA-N	440.485	0.687	0	40	ICAB	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCN(c2ccccc2)CC1	9471222	ILKWRWUQBXKXFQ-UHFFFAOYSA-N	430.530	0.982	0	40	ICAB	
CCOCCCNC(=O)NC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O	9959301	STPGRSKXBZMCAU-YJYMSZOUSA-N	426.470	0.283	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)NC(=O)N[C@H]1C	14239905	IEMDMYUGSSFASB-NSHDSACASA-N	425.463	0.612	0	40	ICAB	
O=C(CCC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)N[C@H]1CCS(=O)(=O)C1	20731496	ODXKZOSVOLPTHT-INIZCTEOSA-N	446.529	0.536	0	40	ICAB	
O=C(Cn1ncc(=O)c2ccccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23995765	WMNLKMCHPSELKM-UHFFFAOYSA-N	436.497	0.810	0	40	ICAB	
CC[C@H](C(=O)Nc1cc(C)on1)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	32825377	XSUIPRPCDFEWSE-HRCADAONSA-N	429.543	0.672	0	40	ICAB	
CN(CC(=O)NCC(=O)N1CCOCC1)S(=O)(=O)c1ccc(Br)cc1	95463799	XDRPZWRWWYGTJW-UHFFFAOYSA-N	434.312	0.045	0	40	ICAB	
O=C(NC1CS(=O)(=O)C1)[C@H]1CN(Cc2cccc(OCCO)c2)CC12CCOCC2	585101982	PWBNPHGRVOGNPF-LJQANCHMSA-N	438.546	0.200	0	40	ICAB	
CC(C)[C@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)N[C@H](C)C(=O)O	8817422	DRZJBMUBFNUJCT-ORCQVBFUSA-N	444.481	0.113	0	40	ICAB	biogenic
O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1	13630106	XQMVVNGNNDBLDB-NEPJUHHUSA-N	444.560	0.395	0	40	ICAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)c1	22527362	RAHNKYHNROILSN-ZDUSSCGKSA-N	427.479	0.717	0	40	ICAB	
COCCn1ccc(C(=O)N2CC3(C2)[C@H](COc2nccc(C)n2)CCS3(=O)=O)n1	306134005	NBPMFIUYUAESAL-HNNXBMFYSA-N	435.506	0.336	0	40	ICAB	
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1	3237851	RAGGDTLRABYRQR-UHFFFAOYSA-N	435.458	0.329	0	40	ICAB	
CC(C)C[C@H](NC(=O)Cn1c(O)nc2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O	9041910	WHTJBIKPNFVUCW-HOTGVXAUSA-N	430.461	0.709	0	40	ICAB	biogenic
CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@H]1C	9128063	ZZSCOULSCYPHAI-ZDUSSCGKSA-N	439.490	0.643	0	40	ICAB	
O=C(COn1nnc2ccc(S(=O)(=O)N3CCOCC3)cc21)N1CCc2ccccc21	13109424	SSQITBSQIQPWJL-UHFFFAOYSA-N	443.485	0.470	0	40	ICAB	
O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)NCc1ccc2c(c1)OCO2	22788242	WXDIVARFKAHGSQ-UHFFFAOYSA-N	441.513	0.919	0	40	ICAB	
COc1ccccc1C(=O)NC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O	23078767	IBZPTHHXYWSPRV-ASSNKEHSSA-N	431.445	0.996	0	40	ICAB	
O=C(Cn1cc(Br)ccc1=O)NCCNS(=O)(=O)Cc1ccccc1	29449031	SJGDWLIKAWENSL-UHFFFAOYSA-N	428.308	0.847	0	40	ICAB	
Cc1nn(C)c2ncc(S(=O)(=O)NCC(=O)Nc3ccc(-n4cncn4)cc3)cc12	84067850	DXSRRNXRNDWJDX-UHFFFAOYSA-N	426.462	0.774	0	40	ICAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)NC(C)(C)C	2637029	DJUQMJUEQCELBT-HZMBPMFUSA-N	449.913	0.535	0	40	ICAB	
Cc1cc(C)n(CCCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	9812589	PVPUFXBLJZWVDO-UHFFFAOYSA-N	442.563	0.889	0	40	ICAB	
O=C(NCCOCCO)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2	10219922	JRFKOEUJLBRRLV-UHFFFAOYSA-N	442.881	0.018	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)NC(=O)NC1	12993243	CNUDGGYEIHSATG-UHFFFAOYSA-N	445.881	0.877	0	40	ICAB	
Cc1cccc(NC(=O)CNC(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)c1C	14856584	IGGRRTRUJGVVGJ-UHFFFAOYSA-N	436.520	0.857	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@H](O)[C@H]1O	33364581	SUWPNTKTZYIFQT-RLPSOPLKSA-N	449.685	0.906	0	40	ICAB	
COc1ccccc1-n1nnnc1SCC(=O)N1CCN(CC(=O)N2CCCC2)CC1	35362819	VFVVVXWSFZLYIU-UHFFFAOYSA-N	445.549	0.530	0	40	ICAB	
CC(C)CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(CC(N)=O)nc12	64581263	RLFQTLBGYKPDRV-UHFFFAOYSA-N	428.493	0.728	0	40	ICAB	
C[C@@H]1[C@@H](NC(=O)NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)CCC[C@H]1C	105696543	GNAGUJGRUYGLCD-WWGRRREGSA-N	430.461	0.884	0	40	ICAB	
CCCCC[C@@H](CC)O[C@@H]1O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O	225406796	HJZCGHZALIXXSA-OEBCUHLTSA-N	436.498	0.329	0	40	ICAB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)OCc3ccccc3)CC[C@]2(C)O)n(C)c1=O	257322697	WHAAAHHCXYBLMK-BTYIYWSLSA-N	427.461	0.768	0	40	ICAB	
Cn1c(=O)c2c(nc(N3CCN(N=O)CC3)n2CC(=O)c2ccc(Cl)cc2)n(C)c1=O	6444912	BXBPVFJASBHJJB-UHFFFAOYSA-N	445.867	0.773	0	40	ICAB	
CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)/C=C/c1ccccc1	9500416	QLSQLGIYAGCLEZ-WYMLVPIESA-N	437.543	0.925	0	40	ICAB	
CC(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CN(C(C)=O)CCN21	9580802	OJZFKHIFXLGSNA-KRWDZBQOSA-N	427.461	0.275	0	40	ICAB	
Cc1ncc(C(=O)N2CCCC2)c(CC2CCN(S(=O)(=O)N3CCOCC3)CC2)n1	19757237	LHKKLORIOVEDLE-UHFFFAOYSA-N	437.566	0.853	0	40	ICAB	
CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCN2CCOCC2)cc1	19820978	NSIBKZFDNKPMIS-OALUTQOASA-N	444.619	0.845	0	40	ICAB	
COc1ccc(Br)cc1S(=O)(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	32935892	SXIHUJVOVOWFPH-UHFFFAOYSA-N	446.323	0.569	0	40	ICAB	
COc1cccc(C[C@H](C(=O)N2CCCN(CC(=O)NC(C)C)CC2)n2nnnc2C)c1	48291034	NESCEGAMYCYRNP-HXUWFJFHSA-N	443.552	0.833	0	40	ICAB	
C[C@@H](C(=O)N(C)CCN(C)C(=O)[C@H](C)n1nnnc1C(C)(C)C)n1nnnc1C(C)(C)C	544613132	QMEYQJORRUCXSH-KBPBESRZSA-N	448.576	0.994	0	40	ICAB	
C[C@H](O)c1cn(C2CN(C(=O)[C@@H]3CN(Cc4nc(O)c5ccccc5n4)CCO3)C2)nn1	1116639898	AYSMNBRWNYZUFM-UGSOOPFHSA-N	439.476	0.265	0	40	ICAB	
NC(=O)[C@@H]1CCCN(C(=O)[C@H]2C[C@@]3(CO2)CN(Cc2ncc(C(F)(F)F)[nH]2)CCO3)C1	2056226221	NFPJXLFSLAKOJQ-VFVRVIDISA-N	445.442	0.512	0	40	ICAB	
O=C(CSCC(=O)OCC(=O)N1CCOCC1)Nc1ccc(Br)cn1	2490613	HIAZAIMDAZNYSU-UHFFFAOYSA-N	432.296	0.918	0	40	ICAB	
CC1(C)NC(=O)N(CC(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	9499867	GXPSREISFCHJBL-UHFFFAOYSA-N	425.463	0.081	0	40	ICAB	
CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21	9584440	APPQHOVDNZJGHH-GOSISDBHSA-N	443.481	0.901	0	40	ICAB	
CC(C)CN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1	13039443	ZCTIYTNYVJQODT-VFNWGFHPSA-N	449.529	0.888	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)n(C)c1=O	23078200	DUGZMYATRKPJBE-UHFFFAOYSA-N	441.231	0.317	0	40	ICAB	
C[C@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	32753313	DPNQFPHZGACYBD-GFCCVEGCSA-N	434.440	0.952	0	40	ICAB	
CCn1cc([C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)N(C)S(=O)(=O)N2)c(C)n1	72335047	ROQXNTKOVDUOJM-HOTGVXAUSA-N	435.506	0.836	0	40	ICAB	
CC(=O)Nc1ccc(C(=O)NCCNC(=O)[C@H]2CCCN(c3ccc(=O)n(C)n3)C2)cc1	77100968	IHEITZSVEPJUFF-KRWDZBQOSA-N	440.504	0.501	0	40	ICAB	
Cc1nc(N2CCC(NC(=O)CCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1	225725174	BENSLLPUQJCVED-UHFFFAOYSA-N	426.399	0.829	0	40	ICAB	
CN1CCN(c2ncccc2CNC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)CC1	519148044	JNBJJWUVQAUQLZ-UHFFFAOYSA-N	434.500	0.721	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	575425903	ISCZPLBPTMMQTB-CABCVRRESA-N	436.577	0.173	0	40	ICAB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cc(CO)cc(CO)c1	1630773477	HTUDKCAUDYEEDL-UHFFFAOYSA-N	426.516	0.935	0	40	ICAB	
CC(=O)N[C@@H]1[C@@H](OC2CCCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4303656	SBJACEBXNZEQNU-OMZCGLGVSA-N	429.466	0.992	0	40	ICAB	
O=C(Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O)N1CCOCC1	9512818	WZRKJOCMWXTBDL-UHFFFAOYSA-N	449.467	0.908	0	40	ICAB	
COc1cc(C(=O)NCc2nnc3ccccn23)ccc1OCC(=O)N1CCOCC1	13100882	ISWIKUBOPVSXJF-UHFFFAOYSA-N	425.445	0.906	0	40	ICAB	
O=C(CN1CCN(C(=O)CCNS(=O)(=O)c2ccccc2Cl)CC1)NC1CC1	14201719	KPTAESNXYPOUHV-UHFFFAOYSA-N	428.942	0.431	0	40	ICAB	
C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12	15957559	RMTOHXUNGJLXEC-BWCBDTGESA-N	435.436	0.764	0	40	ICAB	biogenic
CCc1cccc(OC[C@H](O)Cn2c(NCCC(=O)O)nc3c2c(O)nc(=O)n3C)c1	23115153	WKBCGMQWVPEQDU-CYBMUJFWSA-N	431.449	0.725	0	40	ICAB	
CC(=O)N[C@H]1[C@H](O)O[C@](Br)(CO)[C@](O)(Cl)[C@@]1(O)n1ccc2ccccc21	64219734	FKFPYCRMFUHFET-UYJHQMFVSA-N	449.685	0.151	0	40	ICAB	
COCCn1cnc2cc(C(=O)N3CC[C@H](O)[C@@H](N4CCN(C(C)=O)CC4)CC3)ccc21	257285439	PHBWDVBUVKNNEP-VXKWHMMOSA-N	443.548	0.812	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	575425904	ISCZPLBPTMMQTB-GJZGRUSLSA-N	436.577	0.173	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCCC(=O)OCc2nc3ccsc3c(=O)[nH]2)n(C)c1=O	8746549	SMTPWRLFFRXKQA-UHFFFAOYSA-N	430.446	0.255	0	40	ICAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O	9712987	HJWNDIIAZXZVEJ-ZGQNHIEXSA-N	446.529	0.852	0	40	ICAB	
O=S(=O)(NCCNS(=O)(=O)c1cccc2nsnc12)c1cccc2nonc12	12406610	XIQXFMSFMNNANI-UHFFFAOYSA-N	440.488	0.484	0	40	ICAB	
O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	14180507	FJJDMRLCPDTKRM-UHFFFAOYSA-N	437.493	0.978	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cn1cnc2c(cnn2C)c1=O	21479314	OLVQWDFMTGYBPX-UHFFFAOYSA-N	444.517	0.750	0	40	ICAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	30958423	CYZLSSZIKQFCHZ-HOTGVXAUSA-N	449.504	1.000	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[C@@H](C)O1	32895642	UGTAEXIOGNGKKY-HUUCEWRRSA-N	433.552	0.151	0	40	ICAB	
CCCN1CCN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1	72326433	VDZHJEUVAALOOD-KSFYIVLOSA-N	428.537	0.888	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N(CCCCCC(=O)O)[C@H]1CS(=O)(=O)C[C@@H]1O	575422550	NGQQUCYSJLFKQW-GJZGRUSLSA-N	449.547	0.797	0	40	ICAB	
CS(=O)(=O)NC[C@]1(O)CCN(Cc2cccc(OCCN3CCCCC3)c2)C[C@H]1O	585273056	OYJYHMLAHLJNLF-NHCUHLMSSA-N	441.594	0.398	0	40	ICAB	
CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NC2CCC2)NC(=O)c2ccccc2OCCNC1=O	643560533	VBKCPHKJKUDEIW-LPHOPBHVSA-N	430.505	0.493	0	40	ICAB	
COCCn1cnc2c(N3C[C@@H]4CN(S(=O)(=O)N5CCCCCC5)C[C@H]4C3)ncnc21	1888921961	ZPIOVQOCHIBDSL-IAGOWNOFSA-N	449.581	0.962	0	40	ICAB	
NC(=O)C1CCN(C(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)CC1	4019798	SWLPOWUXSDUXSA-UHFFFAOYSA-N	437.294	0.956	0	40	ICAB	
COc1ccc([C@]2(C)NC(=O)N(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)C2=O)cc1	8988525	OHUHDJSLFONJGD-NRFANRHFSA-N	440.412	0.652	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2C[C@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)CC1	12130743	BGPXTHCYHFJBDT-CVEARBPZSA-N	442.542	0.092	0	40	ICAB	
CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)C1=O	27035744	KIUHCAKZYDYPGN-OYNODLEVSA-N	434.493	0.614	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)NCc2cccnc2)cc1	36353573	LTXJOLYZLRYLNE-SFHVURJKSA-N	445.501	0.236	0	40	ICAB	
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1	45495510	NLZCOTZRUWYPTP-WHCFWRGISA-N	446.408	0.353	0	40	ICAB	biogenic,in-vitro
Cc1ccc(CNC(=O)CN2C(C(N)=O)=NC3=NS(=O)(=O)c4ccccc4N32)cc1	69741319	WLMRGLRNGOWVRP-UHFFFAOYSA-N	426.458	0.291	0	40	ICAB	
Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)c2cccc(OCC(=O)O)c2)[C@@H]1O	257214706	CNDOMDJCWFABIW-ZQIUZPCESA-N	426.433	0.756	0	40	ICAB	
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3cccs3)N2C1	15708016	WQMYLDBFKUVSQI-LZWOXQAQSA-N	439.607	0.196	0	40	ICAB	biogenic,in-vitro
Cc1cccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	16033991	QQCSVLDZCAEYMY-SAQZZPNQSA-N	436.443	0.930	0	40	ICAB	
CN(C)C(=O)[C@H]1CN(CC(=O)N2CCCCCC2)C[C@@]12COc1ccccc1C(=O)N2	19581087	GQEVIUJDXDVXHA-WZONZLPQSA-N	428.533	0.970	0	40	ICAB	
COCCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1	21687526	KVXLGADFXNLGAZ-UHFFFAOYSA-N	442.277	0.287	0	40	ICAB	
O=C(CNC1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23935585	ZHADAMJCXXEGHV-UHFFFAOYSA-N	442.497	0.798	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2)C1	31809976	FGYOCQGWMMOXDR-ZDUSSCGKSA-N	440.909	0.742	0	40	ICAB	
O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O	34774793	JIVINIISUDEORF-ZFORQUDYSA-N	446.364	0.142	0	40	ICAB	endogenous,in-man
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1	224236100	XMXKGZLFHOEYMZ-HDICACEKSA-N	449.529	0.773	0	40	ICAB	
Cc1ccc2cc(C)c3nn(CCNC(=O)[C@@H]4[C@H]5C=C[C@@]6(CN(C)C(=O)[C@H]46)O5)c(=O)n3c2c1	257367391	IBQGEPJACURSKY-FVJVTNMWSA-N	447.495	0.794	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)C1=NO[C@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1	585101137	IOIPZAGNTJNQLE-BDJLRTHQSA-N	447.439	0.914	0	40	ICAB	
COc1cc(CN2CC[C@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCCN(C)C	585270627	AJWWOHGDDHOONA-QHCPKHFHSA-N	434.581	0.737	0	40	ICAB	
Cc1cc(=O)c(O)c(C2(CC(=O)NC3CCN(S(C)(=O)=O)CC3)CCOCC2)o1	1547138897	VWQIZOUAGMFRNL-UHFFFAOYSA-N	428.507	0.632	0	40	ICAB	biogenic
NS(=O)(=O)c1cnn(CC(=O)N2c3ccccc3C[C@H]2CNC(=O)C(F)(F)F)c1	1557099807	ZIHRRTYWNOCZGN-NSHDSACASA-N	431.396	0.167	0	40	ICAB	
O=C(O)CNC(=O)CNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	12296599	ZHSGGVOSRMFOCI-UHFFFAOYSA-N	426.381	0.861	0	40	ICAB	biogenic
Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)N1CCN(S(C)(=O)=O)CC1	20426862	JNHUZRACNYXXJJ-UHFFFAOYSA-N	444.560	0.970	0	40	ICAB	
NC(=O)c1nn(CC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c(=O)c2ccccc12	23820222	JIONNWZXMJZXAX-UHFFFAOYSA-N	447.495	0.775	0	40	ICAB	
COC(=O)CCCNC(=O)[C@H](CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1	46086672	IVNTVIRKCCKEHQ-INIZCTEOSA-N	439.534	0.732	0	40	ICAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN3C(=O)NC(=O)[C@H]3C2)ccc1Cl	95407673	BSUXWMFXMUENMF-CYBMUJFWSA-N	428.898	0.747	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(=O)[nH]c1=O	96320560	BBSIGOJYDKAKAA-KBPBESRZSA-N	449.508	0.074	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNc2ncc3c(=O)n(C4CCCC4)c(=O)[nH]c3n2)cc1	101462579	AVYCFVXAZYBXAT-UHFFFAOYSA-N	430.490	0.897	0	40	ICAB	
CN(C)c1nc(CNC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(N2CCOCC2)n1	575605512	KMGVSTNHNTZVFI-AWEZNQCLSA-N	443.483	0.583	0	40	ICAB	
Cc1ccc(=O)n(CC(=O)N2CCN(C)[C@H](C(=O)Nc3cccc(N4CCCC4)c3)C2)n1	2037569093	NRWMVFTTXOSPDS-FQEVSTJZSA-N	438.532	0.933	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc(-n3cnnn3)c2)c1	9634062	SBEFNMPGSCPQLV-UHFFFAOYSA-N	431.478	0.493	0	40	ICAB	
CCCCn1c(N)c(N(C)C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(=O)[nH]c1=O	20004828	DMZLLCXCTTXWNM-UHFFFAOYSA-N	435.506	0.518	0	40	ICAB	
CC(C)NC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1	23258067	XBJRAPJDPWZEPM-GOSISDBHSA-N	428.599	0.087	0	40	ICAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(Cc2ccncc2)CC1	23819799	KUNYLFOBGQDTBQ-UHFFFAOYSA-N	446.529	0.866	0	40	ICAB	
O=C1C[C@@H](C(F)(F)F)N(C(=O)CN(CCO)CCN2CCOCC2)c2ccccc2N1	79014733	CNFCPPQZJHPDEQ-KRWDZBQOSA-N	444.454	0.919	0	40	ICAB	
CN(C)C(=O)CN1C[C@@]23CN(C(=O)NC4CCCCCC4)C[C@@H](C[C@@H]2S1(=O)=O)O3	96146106	DHCPMKANQBZVSY-GJYPPUQNSA-N	428.555	0.364	0	40	ICAB	
COC(=O)c1ccc(S(=O)(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1	206911656	RJMNKBONAOBTIZ-UHFFFAOYSA-N	429.462	0.355	0	40	ICAB	
NC(=O)C1CCN(c2ncccc2CNC(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)CC1	591596116	DZSSHRVNLBTWMQ-OALUTQOASA-N	430.553	0.524	0	40	ICAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cn2)CC1	601872426	XOKWQPGWKFSTCL-UHFFFAOYSA-N	445.549	0.912	0	40	ICAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2C[C@@H]3CN(c4ncccn4)C[C@H]3C2)cc1	1888891045	FIRAQEULWMESIO-GJZGRUSLSA-N	427.486	0.887	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c12	2008889	KMOUJOKENFFTPU-MYGYKHERSA-N	432.381	0.050	0	40	ICAB	biogenic,in-man
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c1	9874266	QZTHQOMIZTVHTI-HNNXBMFYSA-N	445.563	0.057	0	40	ICAB	
CCc1cccc(OC[C@H](O)Cn2c(NC[C@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1	10385099	HSJUWHYPURTQCU-DZGCQCFKSA-N	431.493	0.229	0	40	ICAB	
CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1	14242900	MOPHJMGKQVZBGV-ZIAGYGMSSA-N	443.595	0.985	0	40	ICAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222894952	GXWRHXLUWWKCHJ-YOEHRIQHSA-N	429.514	0.729	0	40	ICAB	
O=C(NC[C@]1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cnccn1	257235570	GYKJTYFOOVEMPA-OAQYLSRUSA-N	440.435	0.639	0	40	ICAB	
CNc1cncc(C2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)n1	585290933	HIRBDINBLJXEQA-CTNGQTDRSA-N	447.561	0.494	0	40	ICAB	
O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NC(=O)NCc1ccco1	2625728	CCSMGCWFYQYUCL-ZDUSSCGKSA-N	443.412	0.973	0	40	ICAB	
C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)NCc1ccc2c(c1)OCO2	12908883	QLSAVVCGBNHABJ-GFCCVEGCSA-N	433.442	0.461	0	40	ICAB	
CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]c1=O	16045613	KCIHHBXOYHXYTJ-UHFFFAOYSA-N	441.535	0.733	0	40	ICAB	
CCCCn1nnnc1CN1CCN(Cc2nnnn2CCCC)[C@H](C(=O)OCC)C1	78970243	MTNDTXAOVLNZLN-INIZCTEOSA-N	434.549	0.509	0	40	ICAB	
COC(=O)[C@@H]1c2ccccc2CCN1CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21	95405166	RWYTVDLSFYJUGY-FQEVSTJZSA-N	429.498	0.996	0	40	ICAB	
CC1=NS(=O)(=O)N(C)C=C1C(=O)N1CCN(CC(=O)N2CCCc3ccccc32)CC1	1146426980	KGEZRQJIQYEHMI-UHFFFAOYSA-N	445.545	0.645	0	40	ICAB	
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)COc1ccccc1F)OC[C@H]2n1ccc(O)nc1=O	2037977912	XEURWQDKWGJFSH-OYYCAODRSA-N	449.435	0.743	0	40	ICAB	
C[C@@H](C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O	3273405	LFEZANTUUIQRMP-NSHDSACASA-N	431.426	0.500	0	40	ICAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(c3ncccn3)CC2)C1=O	35296288	RVZLHMSSJLBTCW-JOCHJYFZSA-N	437.504	0.573	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCCC2)cc1C	58313030	BBOHCUFXBOSMJK-ZWKOTPCHSA-N	443.591	0.349	0	40	ICAB	
CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccccc1F	2332242054	AKTDKHJVJVIFGX-BQFCYCMXSA-N	440.541	0.301	0	40	ICAB	
Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)CN2	4517559	OZRNSSUDZOLUSN-GFCCVEGCSA-N	443.420	0.010	0	40	ICAB	biogenic,in-vivo
CCOC(=O)c1cnc(SCC(=O)OCC(=O)NC(=O)Cc2ccccc2)nc1N	8824981	LAXYPJMLXWLRBH-UHFFFAOYSA-N	432.458	0.756	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)CC1	8970244	TVKMKMVHZJDCMZ-OAHLLOKOSA-N	428.493	0.005	0	40	ICAB	
CSc1ccccc1NC(=O)CN(C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9222839	CUDHAHBHDROULF-UHFFFAOYSA-N	430.490	0.253	0	40	ICAB	
C[C@@H](OC(=O)C1=COCCO1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12311704	VZKQPWNEWJIXFF-CYBMUJFWSA-N	426.447	0.466	0	40	ICAB	
CCC(=O)Nc1nnc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)s1	225354865	SQCOWQLWOGVCRM-UHFFFAOYSA-N	445.548	0.888	0	40	ICAB	
O=C(CC(CC(=O)N[C@]1(CO)CCOC1)c1ccc(Cl)cc1)N[C@]1(CO)CCOC1	541742660	JNJLULPDWVYPJU-SFTDATJTSA-N	440.924	0.739	0	40	ICAB	
CN1C[C@@H]2Oc3cc(C4CCOCC4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1	1534612047	DIFXCEHZKVJMKU-SCTDSRPQSA-N	425.551	0.227	0	40	ICAB	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	922619	CKMSJLFCWKPSOR-UHFFFAOYSA-N	446.547	0.671	0	40	ICAB	
CC[C@@H](C)N(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1	8673094	DMZGFHTYYSGRJQ-KGLIPLIRSA-N	435.502	0.823	0	40	ICAB	
CN(CC(=O)N1CCCC1)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	8724497	AUSLGVMDSWYKBJ-UHFFFAOYSA-N	448.589	0.562	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)cc1OC	13086174	ROSDVNCUSRUBQL-UHFFFAOYSA-N	439.534	0.828	0	40	ICAB	
Cn1c(=O)c2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(C)c2n(C)c1=O	15882257	MSGVVXZJUGYDDJ-UHFFFAOYSA-N	428.518	0.412	0	40	ICAB	
CCOC(=O)CNC(=O)CN(C(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1	22996726	HYAWCISEDXWLIO-UHFFFAOYSA-N	440.522	0.032	0	40	ICAB	
COc1cccc(C[C@@H](C(=O)N2CCC(C(=O)N3CCOCC3)CC2)n2nnnc2C)c1	48366468	XRDNMGHSLFWUQS-FQEVSTJZSA-N	442.520	0.871	0	40	ICAB	
O=C(O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O	2129034	DVQOFFVZEQIKCM-ROUUACIJSA-N	436.424	0.517	0	40	ICAB	biogenic
CN1C(=O)[C@@H]2[C@@H](C1=O)N1[C@@H](c3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@@H]3N1[C@H]2c1ccccc1	19169045	HXVRQUWNLUVFFZ-DWIKVQACSA-N	430.464	0.982	0	40	ICAB	
CCN(CC)CC(=O)N1CCC[C@@H](N2C(=O)NC3(CCN(C(=O)C(C)C)CC3)C2=O)C1	19699590	JYFFIASDJMFDOE-QGZVFWFLSA-N	435.569	0.888	0	40	ICAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CN2CCc3cc(S(N)(=O)=O)ccc32)c1	27549487	MORKVXCHBIQLEW-UHFFFAOYSA-N	438.531	0.586	0	40	ICAB	
COc1ccc(N2C[C@@H](C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1	31806963	VVNZLGLNVKBIQG-KRWDZBQOSA-N	437.500	0.908	0	40	ICAB	
O=C(CCn1ccc(=O)[nH]c1=O)NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1	42379833	ARXQYBYKAVPUQP-UHFFFAOYSA-N	439.407	0.366	0	40	ICAB	
CN(C)CCN1[C@H]2CCN(S(=O)(=O)N(C)C)CC[C@@H]2Oc2ccccc2S1(=O)=O	2055794497	VOSXBWXYEOYHHJ-HOTGVXAUSA-N	446.595	0.271	0	40	ICAB	
COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1C(C)=O	4277778	PKCQCZIKDRSCPX-OALUTQOASA-N	448.520	0.546	0	40	ICAB	biogenic,in-vitro
CC(=O)Nc1c(O)nc(SCC(=O)Nc2cc(S(N)(=O)=O)ccc2C)[nH]c1=O	8983878	DKASLFAORYAISJ-UHFFFAOYSA-N	427.464	0.121	0	40	ICAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)C1=O	10029261	HLRCMSSDAYAYGR-UGSOOPFHSA-N	431.478	0.443	0	40	ICAB	
O=C1NCCN(S(=O)(=O)c2cccs2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1	10342426	TZIFCYXJMALCBT-QGZVFWFLSA-N	448.570	0.976	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)cc1	12747455	YUDVPYZMICKOQP-UHFFFAOYSA-N	447.560	0.839	0	40	ICAB	
Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCOCCOCCOCCOCC2)cc1	13475866	KHIOTAZRISKFPG-GOSISDBHSA-N	444.550	0.570	0	40	ICAB	
COC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)CC1	13675434	KOKYRUHGLDRKER-UHFFFAOYSA-N	426.491	0.741	0	40	ICAB	
COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCC(C(N)=O)CC2)cc1C	36593819	LQQPWKZODZGIMK-NVXWUHKLSA-N	430.548	0.140	0	40	ICAB	
O=C(NC1CCN(C(=O)c2ccncc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)o1	48301201	QKVXOVFXOADADY-UHFFFAOYSA-N	448.501	0.730	0	40	ICAB	
CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	95475931	UASBDYUUBNJGDK-SJORKVTESA-N	441.623	0.958	0	40	ICAB	
Cn1cc(N2CC[C@H](NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)C2=O)cn1	605096149	HRVPZTYTWVSGPD-GJZGRUSLSA-N	437.547	0.947	0	40	ICAB	
CCC(CC)CN1C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C(=O)[C@@H]1CNC(=O)COC	2332242198	QGEBALRTVQZGPX-BZSNNMDCSA-N	425.574	0.547	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4802709	HLVGVJFVAKPFOZ-ADGXKJENSA-N	427.801	0.386	0	40	ICAB	in-vitro
CCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1	6600902	AYUZHXFWZXMPOF-UHFFFAOYSA-N	449.489	0.549	0	40	ICAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)Cn2nnc(-c3ccco3)n2)c(=O)[nH]c1=O	32809606	MDFNDGNDOMAKIA-UHFFFAOYSA-N	430.469	0.855	0	40	ICAB	
COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1	35997746	PUVWFVXGAGSBJT-UHFFFAOYSA-N	426.477	0.075	0	40	ICAB	
COCCn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C	57010939	FNFPZYMVIYAAPC-UHFFFAOYSA-N	430.484	0.541	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)cc1C	58313026	BBOHCUFXBOSMJK-ROUUACIJSA-N	443.591	0.349	0	40	ICAB	
Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3cccs3)cc21	101096410	RXXBSFSVUDYPFH-UHFFFAOYSA-N	436.515	0.936	0	40	ICAB	
COC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3cccc(C(N)=O)c3)C2=O)cc1	524104502	ZUXAMMVOOUXBJO-OPAMFIHVSA-N	441.440	0.779	0	40	ICAB	
CCc1ccc(OC[C@H](O)Cn2c(SC[C@H](C)O)nc3c2c(=O)[nH]c(=O)n3C)cc1	8934462	CGKSMTXQAXNVHM-GXTWGEPZSA-N	434.518	0.899	0	40	ICAB	
COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1	12080687	VGQVCSZWEITZIS-OAHLLOKOSA-N	439.515	0.536	0	40	ICAB	
O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	12792059	IRJLTLNTGZOSGC-QGZVFWFLSA-N	427.548	0.171	0	40	ICAB	
NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)cc1	19333558	LHHOAIRBJGQYHF-UHFFFAOYSA-N	431.518	0.478	0	40	ICAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)cc1Cl	19820886	ADFZBNJNZDCZAO-KRWDZBQOSA-N	435.912	0.078	0	40	ICAB	
COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(CO)o3)CN21	22922353	JVIWVFOHASWUFU-XLSPSMHOSA-N	434.537	0.220	0	40	ICAB	biogenic,in-vitro
CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)CC1	35413749	BHBGWFWIYSSNJY-UHFFFAOYSA-N	449.533	0.426	0	40	ICAB	
Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)N1CCCN(CC(=O)NC(C)C)CC1	48291027	GKLXNJIYJIOPGW-LJQANCHMSA-N	431.516	0.963	0	40	ICAB	
O=C(Cn1nnn(-c2ccccc2)c1=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	8920480	XKJOYGPSRAFNKD-GOSISDBHSA-N	427.486	0.645	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	12927706	PXNBDARIDKCYNC-ZIAGYGMSSA-N	441.506	0.445	0	40	ICAB	
CCNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1OC	20033233	MAWXBPNGOQNDAX-UHFFFAOYSA-N	427.504	0.571	0	40	ICAB	
Cn1c(=O)c2c(ncn2Cc2nnc(C(=O)NCc3ccc(F)cc3)s2)n(C)c1=O	23138364	UEVRDOZNFXOZHV-UHFFFAOYSA-N	429.437	0.403	0	40	ICAB	
CCOC(=O)Cn1/c(=N\C(=O)CN(C)S(C)(=O)=O)sc2cc3c(cc21)OCO3	38932105	XLDACQBMFFRKIT-WUKNDPDISA-N	429.476	0.313	0	40	ICAB	
CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)NCCCN3CCOCC3)c3ccccn23)C1	306141777	WGFGMDJZVIRGHC-QGZVFWFLSA-N	449.577	0.925	0	40	ICAB	
CCc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1	575420009	DBDQNIVXUNAGHS-HUUCEWRRSA-N	436.577	0.119	0	40	ICAB	
O=C(Cc1ccc(F)cc1)N[C@@H](CO)C(=O)N1CCC[C@H](CNS(=O)(=O)C2CC2)C1	1637215128	SYIMAPVTBHKZBY-QAPCUYQASA-N	441.525	0.166	0	40	ICAB	
C[C@@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)nc(O)c2N(C(=O)c2ccc[n+](C)c2)[C@@H]1C	719486	DBUKPVKCXJMBPN-UONOGXRCSA-P	435.488	0.933	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c(=O)n(C)c1=O	3302317	MNMFDOFKEGPKJO-UHFFFAOYSA-N	443.243	0.129	0	40	ICAB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)c1	9525908	XCWSZBRNAZHWHB-ZDUSSCGKSA-N	446.416	0.675	0	40	ICAB	
COc1ccc2c(c1)C(=O)N[C@@]1(CC2)CN(C(=O)c2cnn(C)c2)C[C@@H]1C(=O)N(C)C	12125584	UZDZGBUIHMCSAU-GCJKJVERSA-N	425.489	0.704	0	40	ICAB	
Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)NCc2ccc(F)cc2)c1=O	23141062	IVUYDRPLQLABFQ-UHFFFAOYSA-N	425.486	0.176	0	40	ICAB	
CNC(=O)CSc1nnc(N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)s1	23141778	HVCPDRDEMRTNRT-CQSZACIVSA-N	435.531	0.865	0	40	ICAB	
O=C(NCc1ccco1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36357501	KWXIVMDUTJTILS-HNNXBMFYSA-N	433.486	0.970	0	40	ICAB	
O=C(CN1C(=O)COc2ccccc21)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	40135092	LPJNODBCRJFUHB-UHFFFAOYSA-N	440.481	0.705	0	40	ICAB	
C[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NCc1ccc(S(N)(=O)=O)cc1	71334645	BWAAGFGXSHFCLA-MRXNPFEDSA-N	445.545	0.871	0	40	ICAB	
CC(=O)N1CCN([C@H]2CCN(C(=O)c3nnn(-c4ccccc4F)c3C)CC[C@@H]2O)CC1	257262947	LNTAGWFMSBFILR-PMACEKPBSA-N	444.511	0.844	0	40	ICAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(C)on2)CC1=O	408656365	NLEASZASINMVJI-GFCCVEGCSA-N	446.416	0.675	0	40	ICAB	
Cc1c(S(=O)(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)cnn1C	2732637	DZUYITVLXPWJJJ-UHFFFAOYSA-N	440.547	0.425	0	40	ICAB	
Cn1c(N)c(NCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c(=O)n(C)c1=O	3240766	REIRLJQCLNIFIT-UHFFFAOYSA-N	430.248	0.567	0	40	ICAB	
COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)c(OC)c1	8708900	GDSSPZLIZJVIQK-NSHDSACASA-N	428.449	0.187	0	40	ICAB	
O=C(NCCCN1CCCC1=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12	9519389	YUXWDDRPDYOZNT-UHFFFAOYSA-N	440.500	0.812	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccco2)cc1C	9600492	SKSZRNNKGDHLFI-KRWDZBQOSA-N	437.474	0.376	0	40	ICAB	
O=C(NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F)C(=O)NC1CCCC1	12140245	IXCNLQGWHHENTD-MRXNPFEDSA-N	431.461	0.877	0	40	ICAB	
CCOC(=O)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O	32726755	RTHRTXBOPLZPHO-UHFFFAOYSA-N	447.444	0.434	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(C(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)cc1	58251100	ILDQWHYJPZGSOK-SFHVURJKSA-N	440.566	0.284	0	40	ICAB	
O=C(CNC(=O)c1ccc(Br)o1)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1	71892622	RDSIHMZOADHWBR-NWDGAFQWSA-N	448.339	0.540	0	40	ICAB	
CCNC(=O)CN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)CC1	96797748	BUKZGJZJZONFII-UHFFFAOYSA-N	438.550	0.374	0	40	ICAB	
O=C(NCCn1ccnc1-c1cnccn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	575610884	ZNOXVNWDRAHWFT-UHFFFAOYSA-N	442.501	0.791	0	40	ICAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@@H](CNC(=O)c1cccn(C)c1=O)OC2	1614941216	YTVBASXXSLYEDV-INIZCTEOSA-N	435.484	0.920	0	40	ICAB	
CCC1(CC)NC(=O)N(CC(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)C1=O	9634170	ZMYIYPHDLPWDDH-UHFFFAOYSA-N	430.417	0.864	0	40	ICAB	
CCCn1c(N)c(C(=O)CN2CCC[C@H](c3nnc4n3CCCCC4)C2)c(=O)n(C)c1=O	32894954	MQPZTXQLYORDGD-HNNXBMFYSA-N	443.552	0.919	0	40	ICAB	
Cc1nn(C)cc1[C@H]1C[C@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)S(=O)(=O)N1	72335161	OAEKLBBVKWWIKF-RTBURBONSA-N	432.550	0.657	0	40	ICAB	
COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)cc1	104895832	VCCDBHLSMVNFIK-INIZCTEOSA-N	432.564	0.595	0	40	ICAB	
Cc1ccc(=O)n(CC(=O)N2CCN(C)[C@H](C(=O)NCCOc3cccc(F)c3)C2)n1	257251510	JRBHSVUMBMRIMP-SFHVURJKSA-N	431.468	0.029	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	499105904	DXAKUKSCBDMPBR-KRWDZBQOSA-N	446.591	0.904	0	40	ICAB	
CN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CN(c2ccc3nncn3n2)C1	1565520092	FJNHYHPCIBRXEF-UHFFFAOYSA-N	441.517	0.870	0	40	ICAB	
NS(=O)(=O)c1ccc2nc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)sc2c1	9590900	KJXHWDDENVUOIE-UHFFFAOYSA-N	431.455	0.586	0	40	ICAB	
CCN1C[C@H](CN(C)C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)Oc2ccccc21	9931430	GSMWPRDFKICOPM-HNNXBMFYSA-N	440.504	0.570	0	40	ICAB	
COCC(=O)NCCC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1	12929795	DGUIPNWNUUFDGD-UHFFFAOYSA-N	440.522	0.067	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N3CCC(C(N)=O)CC3)c2c1	13026965	UIZQFHAYQIXUJN-UHFFFAOYSA-N	434.518	0.896	0	40	ICAB	
NS(=O)(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1	14360594	JDDADFZYDUFMIH-UHFFFAOYSA-N	443.478	0.746	0	40	ICAB	
CCN(CC)c1ncc2c(=O)[nH]c(C3CCN(C(=O)CN4C(=O)CNC4=O)CC3)cc2n1	19526526	LJTQJBJGSAHKPA-UHFFFAOYSA-N	441.492	0.422	0	40	ICAB	
COCCNC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332008	UEFNRPOWBOJJMA-UHFFFAOYSA-N	442.472	0.731	0	40	ICAB	
C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccc(O)cc1)O[C@@H]1C[C@@H](C(=O)O)C[C@H](O)[C@]1(O)C2=O	96023681	ABMLTSFSLUQUFY-XUAJAPSHSA-N	436.413	0.225	0	40	ICAB	biogenic
COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)c1	409292007	RSYLUHCCJVPJTB-KYFSNAEOSA-N	431.397	0.969	0	40	ICAB	
CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCC(=O)O	8790454	NJTVMQFYKWBKTL-HIFRSBDPSA-N	433.461	0.542	0	40	ICAB	biogenic
COc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3=NCCN3)CC2)cc1OC	12821304	OPLNYOCMRAYPMW-UHFFFAOYSA-N	428.536	0.229	0	40	ICAB	
COc1ccccc1-n1c(C)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12	20533451	BZLQSKUVCKENPF-UHFFFAOYSA-N	438.488	0.788	0	40	ICAB	
COCCCn1c(SCC(=O)N2CCNC2=O)nc2cc(C(=O)OC)ccc2c1=O	24952364	YTXQFZWSVXOICI-UHFFFAOYSA-N	434.474	0.864	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C)CC2)N[C@@H]1c1ccc(OC)c(OC)c1OC	49757737	WQIVVYPEDUEICF-JKSUJKDBSA-N	434.493	0.666	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(=O)n(C)c1=O	9493837	LQDMCKUTIDAOCL-UHFFFAOYSA-N	439.350	0.461	0	40	ICAB	
NC(=O)C1CCN(C(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1	9860552	OKPPSFQMESPBEM-JKSUJKDBSA-N	436.559	0.633	0	40	ICAB	
c1ccc(CN2CCN(c3nc(N4CCOCC4)nc(N4CCOCC4)n3)CC2)cc1	11025832	WCYGLTDGBMDBMD-UHFFFAOYSA-N	425.537	0.867	0	40	ICAB	
CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O	13063455	RTTYKIOXYMHMQO-UHFFFAOYSA-N	436.490	0.928	0	40	ICAB	
NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	13591850	SKXPXFPKMWAWBT-WJKGRBNVSA-N	432.864	0.115	0	40	ICAB	
CC(C)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	20734856	PKWUHBFFWWRXRB-UHFFFAOYSA-N	425.536	0.829	0	40	ICAB	
CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)n(C)c(=O)n1C	32865214	JUZKYTVWCYBSHC-SJCJKPOMSA-N	448.501	0.281	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@@]2(C)[C@@H]1[C@@H](C(=O)OCC)C(=O)[C@@H]2C(=O)OCC	104283011	QYAJLZLIZRFMEL-RDKYOYKPSA-N	440.445	0.492	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OCc3ccccc3)CC2)cn1	225597581	CYIPYXYVGZVDHA-UHFFFAOYSA-N	435.506	0.570	0	40	ICAB	
O=S(=O)(C1CC1)N1Cc2cnc(N3CCOCC3)nc2[C@]2(CCN(CC3CC3)C2)C1	306127909	GKLSXPCWMWGGEO-NRFANRHFSA-N	433.578	0.975	0	40	ICAB	
CCNS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1cccc(-n3cnnn3)c1)CC2	525528175	DLIRTCBSDDHWOZ-UHFFFAOYSA-N	434.503	0.712	0	40	ICAB	
CS(=O)(=O)CCC(=O)N1CC[C@@]2(CCc3nnc(C(=O)NC4CCCC4)n3CC2)C1	2055793245	FHUJOLLIENGTLS-HXUWFJFHSA-N	437.566	0.940	0	40	ICAB	
CC(C)NC(=O)CNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	12409102	PWRXCHHMLVBMHD-UHFFFAOYSA-N	425.536	0.733	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc(-c3nnnn3C)c2)c1	14516668	UGPHDCVBMRDRFQ-UHFFFAOYSA-N	445.505	0.708	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1	16291350	OVVRSOBOQPRTIP-UHFFFAOYSA-N	427.504	0.910	0	40	ICAB	
COc1cn(CC(=O)NCc2ccc(F)cc2)c(CN2CCN(C(C)=O)CC2)cc1=O	16837652	ALLXRVRUACVJDN-UHFFFAOYSA-N	430.480	0.977	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N(C)C	33531174	RXKCPETUJSBFFL-MTMVPLOESA-N	426.441	0.772	0	40	ICAB	
CC[C@H](C)N1C(=O)[C@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	35375479	AKGKVHNQYDQQTE-VWXNNKAKSA-N	449.305	0.843	0	40	ICAB	
CCN(CC)[C@@H](CNC(=O)c1cc(S(=O)(=O)NCC(N)=O)c[nH]1)Cc1ccccc1	72301465	WIMWCQSLLPSXLT-MRXNPFEDSA-N	435.550	0.461	0	40	ICAB	
CO[C@@H]1CCC[C@H](C(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(S(C)(=O)=O)C4)C2)C1	72399127	YWOUYBQOAQUILQ-SOUVJXGZSA-N	438.550	0.609	0	40	ICAB	
Cc1cccc(CC(=O)Nc2ccc(-n3nnn(CC(=O)N4CCOCC4)c3=O)cc2)c1	77100254	MGVQGTXLSBNPFL-UHFFFAOYSA-N	436.472	0.777	0	40	ICAB	
CCOC(=O)C1=C(CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)NC(=O)N[C@@H]1C	84792409	DUQLFXSGYBRABP-RDTXWAMCSA-N	444.488	0.631	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1	95958506	ZAXVEHZLAVHGHC-UHFFFAOYSA-N	443.503	0.921	0	40	ICAB	
Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3ccc4c(c3)ncn4C)C[C@H]2O)c(=O)nc1O	257205944	BBEGMVLIPLJAQL-QXATTWAWSA-N	441.488	0.561	0	40	ICAB	
Cc1cc(N2CC[C@@](O)(CNCc3ccc(OCC(=O)N4CCOCC4)cc3)C2)ncn1	257292193	QKKYIBWFQZNSBC-HSZRJFAPSA-N	441.532	0.754	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12	4349421	MYXNWGACZJSMBT-CZXPSIHDSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
Cc1ccnc(SCCn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1	9156871	YXAHAMYCBNCJDJ-UHFFFAOYSA-N	430.538	0.076	0	40	ICAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)c2)CCN1	12824587	IWENVTDJVWVCCS-IBGZPJMESA-N	442.541	0.811	0	40	ICAB	
Cc1cccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15967844	NUGIMNVLSBFQCM-NARGUJOISA-N	432.480	0.834	0	40	ICAB	biogenic
CCN(C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1	16695338	HBPVOPCEKIEUOW-PBHICJAKSA-N	432.502	0.666	0	40	ICAB	
COc1ccccc1N1C(=O)[C@H]2NN=C(C(=O)CN3C(=O)c4ccccc4C3=O)[C@H]2C1=O	18127763	XRYUHFWFOGRCSK-AEFFLSMTSA-N	432.392	0.378	0	40	ICAB	
Cc1ccc(CNC(=O)[C@@H](C)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1	30592921	FSEBLFOWSMOTPB-CEXWTWQISA-N	438.594	0.971	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2nc(C3CCN(Cc4cccnc4)CC3)[nH]c(=O)c2C1	72399029	BBYPQHNNJDBEKS-UHFFFAOYSA-N	432.550	0.709	0	40	ICAB	
CCOCCCNC(=O)c1ncn2c1CN(CC(=O)N(C)C)S(=O)(=O)c1ccccc1-2	96266289	QUTKLOOZNFMYFT-UHFFFAOYSA-N	449.533	0.621	0	40	ICAB	
COCCCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)N2CCC(O)(c4cccnc4F)CC2)[C@@H]3C1=O	100185609	RRLICWLSGWJGFJ-VOLVWJTLSA-N	445.491	0.849	0	40	ICAB	
CC(=O)N1CCN([C@H]2[C@H](NC(=O)c3cccnc3)C[C@@H](Oc3cccnc3)[C@@H]2O)CC1	257342529	ZPAXUVWWHCEXLY-CGXNFDGLSA-N	425.489	0.320	0	40	ICAB	
CCc1ccc(C(=O)N2CCc3c(O)ncnc3C2)cc1S(=O)(=O)N1CCOCC1	561842486	UVCHGHRUBZYZHU-UHFFFAOYSA-N	432.502	0.964	0	40	ICAB	
Cn1c(O)c([C@@H]2c3cc(Cl)ccc3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	9027563	JRLGUSYBRODHEA-NSHDSACASA-N	432.820	0.126	0	40	ICAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NCc1ccco1	10151292	NTJBNIZAUUNXJT-UHFFFAOYSA-N	426.422	0.913	0	40	ICAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)N[C@@](C)(c3ccccc3)C1=O)C2=O	11266196	LNPDTUPUZHJNMO-SGEGYRGWSA-N	427.461	0.986	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c12	13424749	ZCOLJUOHXJRHDI-TZSPXAHUSA-N	432.381	0.050	0	40	ICAB	
C[C@@H](Nc1nc2c(c(O)nc(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1)C(=O)O	20059821	PKPWMLVNGDMMBW-KOLCDFICSA-N	437.840	0.814	0	40	ICAB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)n(C)c1	23013636	BCWWSWGSGXAJTM-UHFFFAOYSA-N	435.506	0.456	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2nnnn2-c2ccccc2)CC1	23135031	MIPVKJBERLVIMS-UHFFFAOYSA-N	442.501	0.940	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)CC1	96232595	FMOMUXMOYCLBBP-HNNXBMFYSA-N	442.925	0.644	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(CN3CCCC3)o2)cc1	8965813	JYJOTOSHZJHDQN-UHFFFAOYSA-N	425.536	0.764	0	40	ICAB	
COc1cc(Cl)c(C)cc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9562161	XOUANORQLWVKEN-UHFFFAOYSA-N	449.851	0.586	0	40	ICAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	15958749	UBOLMSRVCSOPMJ-GHCZAOPSSA-N	448.479	0.881	0	40	ICAB	biogenic
CCOC(=O)C1=C(Cn2nnc(C(=O)OC)c2C(=O)OC)NC(=O)N[C@H]1c1ccccc1	20131556	RKDHPPAKJIUEKA-AWEZNQCLSA-N	443.416	0.723	0	40	ICAB	
COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccccc2)CC1	20465512	XBLWIMHMKOTTQF-WZYRSQIMSA-N	441.528	0.736	0	40	ICAB	biogenic,in-vitro
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](CO)Cc1ccsc1	32803132	YYAMTWKJUGUDJG-HNNXBMFYSA-N	427.548	0.689	0	40	ICAB	
CN(CC(=O)Nc1nnc(SCC(=O)NCCc2ccccc2)s1)S(C)(=O)=O	70635032	WINODNYZISIDFF-UHFFFAOYSA-N	443.576	0.819	0	40	ICAB	
Cn1cc(S(N)(=O)=O)cc1C(=O)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1	614037197	WTVRUAZZJFTFNI-UHFFFAOYSA-N	437.497	0.280	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1	8684097	SZOQSTVDRCSOHR-GOSISDBHSA-N	449.533	0.251	0	40	ICAB	
Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)S(=O)(=O)N1	12088690	OAEKLBBVKWWIKF-RBUKOAKNSA-N	432.550	0.657	0	40	ICAB	
CCn1c(CCC(=O)N2CCN(C(=O)C3CC3)CC2)nc2cc(S(N)(=O)=O)ccc21	12601266	NMXQVPFXLINEDF-UHFFFAOYSA-N	433.534	0.717	0	40	ICAB	
C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(F)cc1	22357424	SBMALGZLUADXEL-BXUZGUMPSA-N	425.438	0.861	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccc(F)cc2)C1	31809137	WRXSHFJLZUZSQV-CQSZACIVSA-N	438.481	0.270	0	40	ICAB	
CCOC(=O)N1CCN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)CC1	32753238	ALVGDYBOXRIZDZ-UHFFFAOYSA-N	441.554	0.716	0	40	ICAB	
CCN1CCN(C(=O)CN2CC[C@@]3(CCC2=O)Nc2ccccc2S(=O)(=O)N3)CC1	72342457	ZTHHAHXVJKREGL-FQEVSTJZSA-N	435.550	0.263	0	40	ICAB	
Cn1cnnc1S(=O)(=O)C1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1	253394004	GIPIUOTWONFHSA-UHFFFAOYSA-N	426.398	0.561	0	40	ICAB	
CCn1ncc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1C	2037977872	SHCBXJKLVSUSPI-TXCZRRACSA-N	433.465	0.364	0	40	ICAB	
CC(C)OC[C@H](O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	9209821	WLSISZJSGGPQLI-QGZVFWFLSA-N	442.520	0.536	0	40	ICAB	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC1	12864812	GLVCIOVUDRIFHG-SNPRPXQTSA-N	429.514	0.725	0	40	ICAB	biogenic
O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	13591810	QKAWCNVRMNQQIU-ONBJRVCNSA-N	431.420	0.590	0	40	ICAB	
CCCCN(C(=O)Cn1cnc2c(cnn2C)c1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O	14773634	HDQZEASZYKOGML-UHFFFAOYSA-N	444.496	0.196	0	40	ICAB	
CN(C)c1ncc2c(=O)[nH]c(C3CCN(C(=O)C[C@H]4CCS(=O)(=O)C4)CC3)cc2n1	19585702	WECLABMSIATNNN-CYBMUJFWSA-N	433.534	0.915	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1	20588469	CDVWZPWBOSTBBX-UHFFFAOYSA-N	425.551	0.934	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)c3ccc(CN)cc3)CC2)OC[C@@H]1n1ccc(N)nc1=O	257256084	KKAPDEXTTJNSFP-UWJYYQICSA-N	427.505	0.672	0	40	ICAB	
O=C(c1ccc(OC(F)(F)F)cc1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cncn1)CO2	2332243127	KXIOCGZXUCLBJY-AWEZNQCLSA-N	446.407	0.885	0	40	ICAB	
O=c1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)nn1-c1ccccc1	1443806	ISKUTHFAFHMTEC-UHFFFAOYSA-N	437.460	0.883	0	40	ICAB	
CCCN(C(=O)CSc1nnnn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3339175	FNZBARBCFPFBTA-UHFFFAOYSA-N	430.494	0.226	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)c(C)c1	8685138	OCRTZVQRDLPUHK-GOSISDBHSA-N	446.529	0.786	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1	11595005	PRFRMDGLXVKXIJ-UHFFFAOYSA-N	427.498	0.689	0	40	ICAB	
COc1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1S(=O)(=O)N1CCCCC1	16473198	MYNUBDYMPSOZOM-UHFFFAOYSA-N	438.550	0.972	0	40	ICAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)N3CCN(C)CC3)n2C)cc1	19852318	XVHYNJMYTOSCGZ-INIZCTEOSA-N	448.549	0.153	0	40	ICAB	
COC(=O)CNC(=O)c1ccc(NC(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)cc1	23073394	XPGLFXAXCQWUDT-KRWDZBQOSA-N	441.419	0.787	0	40	ICAB	
CNS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(Cc3cccs3)CC2)cc1	23806083	XMRKSJMHGMHVRB-UHFFFAOYSA-N	436.559	0.730	0	40	ICAB	
C[C@H]1CN(c2ccc(NC(=O)[C@@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)cn2)C[C@@H](C)O1	48291052	OSXQFRCMANAFQM-JYYAWHABSA-N	436.534	0.669	0	40	ICAB	
Cn1c(CN2CCc3ccccc3C2)cc(=O)c(O)c1CN1CCN(S(C)(=O)=O)CC1	95476400	UEYXUSSKFCNNKX-UHFFFAOYSA-N	446.573	0.726	0	40	ICAB	
COCCN1Cc2c(C(=O)N3CC[C@H](N(C)C)C3)ncn2-c2ccccc2S1(=O)=O	104800009	ALDXDRBOLJFORQ-HNNXBMFYSA-N	433.534	0.799	0	40	ICAB	
Cc1ccn(C[C@](C)(O)C(=O)N2CCC(c3ccc(S(N)(=O)=O)cc3)CC2)c(=O)c1	1157499658	HFEVSFWOKNHPNZ-NRFANRHFSA-N	433.530	0.961	0	40	ICAB	
COC[C@H](C)n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O	3391345	XBIZNPULXIYPCW-NSHDSACASA-N	445.501	0.559	0	40	ICAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCCN1CCOCC1	13567098	XCYJGFHUSQWAIF-UHFFFAOYSA-N	441.550	0.233	0	40	ICAB	
O=C(c1cccc(F)c1)N1CCN(c2nc(N3CCOCC3)nc(-n3ccnc3)n2)CC1	36705745	PFKOCWMALBPDJW-UHFFFAOYSA-N	438.467	0.995	0	40	ICAB	
Cc1cc(N2CC[C@](O)(CNCc3ccc(OCC(=O)N4CCOCC4)cc3)C2)ncn1	257292194	QKKYIBWFQZNSBC-QHCPKHFHSA-N	441.532	0.754	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)n[nH]c3C)CC2)cc1OC	12687843	GATFSEPKIFCFBK-UHFFFAOYSA-N	437.522	0.989	0	40	ICAB	
CC1(C)NC(=O)N(CCC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)C1=O	12994423	ULTKTTYZRFELHC-INIZCTEOSA-N	430.461	0.360	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC(c2cc(C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)CC1	19744820	ICGVBBZFWIYJIC-UHFFFAOYSA-N	449.455	0.637	0	40	ICAB	
C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1F	23074306	QIUAGJHQLKQARI-VXGBXAGGSA-N	425.438	0.861	0	40	ICAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1csc(S(N)(=O)=O)c1	24536401	HVMRRWKQTKCMHY-ZDUSSCGKSA-N	426.472	0.453	0	40	ICAB	
Cn1cc(C(=O)NC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cn1	40153753	SMPFVYJASQFJCC-UHFFFAOYSA-N	434.522	0.235	0	40	ICAB	
CN(C)c1nc([C@@H]2CCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)C2)cc(=O)[nH]1	72395218	OPIBXMSYHJNIEF-OAHLLOKOSA-N	431.518	0.788	0	40	ICAB	
CS(=O)(=O)N(CCCC(=O)NCCCN1CCOCC1)c1ccc2c(c1)OCCO2	222673203	NOZVGSRISJFYTF-UHFFFAOYSA-N	441.550	0.843	0	40	ICAB	
Cn1cc(N2CC[C@H](NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)C2=O)cn1	605096152	HRVPZTYTWVSGPD-LSDHHAIUSA-N	437.547	0.947	0	40	ICAB	
COc1ccc(CCNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC	6444999	LURUHBRPWIUCIO-UHFFFAOYSA-N	447.517	0.439	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2nc3ccccc3s2)n(C)c1=O	9711928	WKMYOCABJQNEKI-UHFFFAOYSA-N	428.430	0.225	0	40	ICAB	
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(C)cc1	12232323	XETWDFSVTLAJLW-HNNXBMFYSA-N	431.493	0.630	0	40	ICAB	
C[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12853703	MOIPEGNDOCFCMJ-GFCCVEGCSA-N	430.442	0.614	0	40	ICAB	
COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)C2=O)cc1	14128530	BCTXFRQEEXDLDZ-HXUWFJFHSA-N	443.460	0.748	0	40	ICAB	
CCCCNS(=O)(=O)c1cccc(NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)c1	40063396	BVXKEQDLMWWFBS-UHFFFAOYSA-N	445.501	0.963	0	40	ICAB	
Cc1ccc2c(c1)C(=O)N(CCC(=O)Nc1cnn(CC(=O)NCCN(C)C)c1)C2=O	72295448	DAYXUCKMUKJFQX-UHFFFAOYSA-N	426.477	0.494	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(C(=O)[C@H]5CCCO5)CC4)C3)ncn2)n1	390827611	ZTWCBLIWSHYPRZ-GOSISDBHSA-N	439.520	0.565	0	40	ICAB	
N=C(N)NCCC[C@@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)O	8743613	GYCOYSMHIRLZTG-MRXNPFEDSA-N	430.461	0.883	0	40	ICAB	biogenic
COc1ccccc1N1CCN(C(=O)CNC(=O)Cc2n[nH]c(=O)c3ccccc23)CC1	9422400	HTHLCKZPJVWXPD-UHFFFAOYSA-N	435.484	0.939	0	40	ICAB	
COCCNC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1	13683093	YCOWINSGPGMXBO-UHFFFAOYSA-N	429.514	0.789	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1	24842343	YFVPTCHHYKZTEO-UHFFFAOYSA-N	427.504	0.684	0	40	ICAB	
CC1CCN(Cc2ccc(CNC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)CC1	32769496	KCVFKNYLBJSRND-UHFFFAOYSA-N	438.532	0.982	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3ncc(Cl)c3C)[C@H]2SC1	35678695	ICFQQTYZKVRPQK-YYDSMBMDSA-N	442.881	0.708	0	40	ICAB	
CC(C)NC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@@H]2C1	96251505	CNZVMWKXPARQTP-KNQAVFIVSA-N	432.569	0.911	0	40	ICAB	
COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2c1=O	4791778	IHLSATAPERXDIU-UHFFFAOYSA-N	426.429	0.527	0	40	ICAB	
CCN(C(=O)CN1CCC(O)(Cn2cnc3ccccc32)CC1)[C@H]1CCS(=O)(=O)C1	12234508	OOHKORHHXRRZMV-KRWDZBQOSA-N	434.562	0.899	0	40	ICAB	
O=C(CNC(=O)c1ccccc1)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	12444848	FLZDPBQUMCXQGW-UHFFFAOYSA-N	431.518	0.080	0	40	ICAB	
CCC(=O)N(c1nnc(SCC(=O)N2CCN(CC(=O)N(C)C)CC2)s1)C1CC1	12915276	LAYYSVFYYGHKBH-UHFFFAOYSA-N	440.595	0.768	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1	14236685	WHWHEFCPJAPUPE-UHFFFAOYSA-N	445.501	0.994	0	40	ICAB	
O=S(=O)(N1CCOCC1)N1CCN(C[C@@H](O)COc2ccc3c(c2)CCC3)CC1	19933001	HIPYFJDUWQAQSM-LJQANCHMSA-N	425.551	0.110	0	40	ICAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(S(C)(=O)=O)CC1)cn2CC(=O)O	36357838	NGCCYOLYHOYTMO-KRWDZBQOSA-N	425.463	0.437	0	40	ICAB	
COC(=O)[C@@H](NC(=O)Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O)C(C)C	44893734	SUFLWEAPHYYOMF-NRFANRHFSA-N	427.505	0.884	0	40	ICAB	
CCOC(=O)CNC(=O)[C@H]1COCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C[C@@H](C)O2	95996965	BMBLHXTUHSYLGG-IAQYHMDHSA-N	446.909	0.732	0	40	ICAB	
O=C(NC[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O)OCC1c2ccccc2-c2ccccc21	299872227	USLKEBRNVKYNDJ-FSGKZVOOSA-N	429.425	0.460	0	40	ICAB	
Nc1nc(N)c2c(n1)CC[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C2	1689616	TYOWJZPXJKBXTL-BDJLRTHQSA-N	442.476	0.906	0	40	ICAB	
CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12C(=O)N(CC(N)=O)c1ccccc12	2231911	OEVRZIFBORDABJ-OAQYLSRUSA-N	429.429	0.357	0	40	ICAB	
CO[C@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21	3830450	WZOZEZRFJCJXNZ-GDBMZVCRSA-N	427.460	0.099	0	40	ICAB	
COc1ccc(CNC(=O)[C@H](C)OC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1OC	12792715	YMGCKQYABYPCOS-ZDUSSCGKSA-N	449.485	0.749	0	40	ICAB	
CNc1nc([C@@H]2CCCN(C(=O)COCCN3CCCC3=O)C2)nc2c1CN(C)CC2	19710576	CDKCAWHXOBFDDD-MRXNPFEDSA-N	430.553	0.851	0	40	ICAB	
Cc1nccn1-c1cc(CNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)ccn1	48331943	UADMTLKEKSMVAM-HNNXBMFYSA-N	430.490	0.357	0	40	ICAB	
Cc1c(C(=O)N2CCN(c3nc(N)ns3)CC2)nnn1-c1ccc2c(c1)OCCO2	79060070	NYUUQTXEIQLXLQ-UHFFFAOYSA-N	428.478	0.743	0	40	ICAB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)nc2c1	95950790	GJFBPKRUIHLNGM-STQMWFEESA-N	427.413	0.928	0	40	ICAB	
COc1ccc(N([C@@H](C)C(=O)NCCCN2CCOCC2)S(C)(=O)=O)cc1OC	220237645	VRTZRMAHDGJPCR-HNNXBMFYSA-N	429.539	0.697	0	40	ICAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCCN1CCOCC1	408587564	BNZHLHZYTIJGMR-UHFFFAOYSA-N	433.530	0.992	0	40	ICAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccnc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242193	PRJJULILZLOYQF-FHWLQOOXSA-N	428.537	0.469	0	40	ICAB	
CN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8685441	QSZDQVNEGPHQNT-UHFFFAOYSA-N	437.485	0.965	0	40	ICAB	
CNC(=O)NC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O	8824678	NBCDXNFGRUJSDV-UHFFFAOYSA-N	426.477	0.910	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)CC1	8970242	TVKMKMVHZJDCMZ-HNNXBMFYSA-N	428.493	0.005	0	40	ICAB	
CC(C)NC(=O)NC(=O)COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	9050894	KWXFPFHZDFWSGM-CYBMUJFWSA-N	436.490	0.625	0	40	ICAB	
O=C(NCCCn1ccnc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1	9518936	RELKBSAACIKEJM-AWEZNQCLSA-N	441.535	0.004	0	40	ICAB	
CCCCn1c(N)c(N(CCC)C(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c(=O)[nH]c1=O	13000133	QNXNUUMEAIROAJ-FQEVSTJZSA-N	434.497	0.382	0	40	ICAB	
O=C1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)=NN1	15386424	JTEPYGLBZZBJGY-UHFFFAOYSA-N	429.296	0.548	0	40	ICAB	
C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1=O	22317880	CXDPYMZQEYGZLJ-OAGGEKHMSA-N	426.539	0.118	0	40	ICAB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@@H](O)COc2ccccc2Cl)n(C)c1=O	23115194	IRUSATHMAAEYEG-CYBMUJFWSA-N	449.895	0.364	0	40	ICAB	
Cc1cc(NC(=O)CSCC(=O)Nc2ccc3c(c2)N(S(N)(=O)=O)CC3)no1	40150918	MWLMPQIHAPVXEY-UHFFFAOYSA-N	425.492	0.859	0	40	ICAB	
CCN1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCC(C(N)=O)CC4)n3)c(C)n2)CC1	40389122	IWEJZAIJDDFIOS-UHFFFAOYSA-N	426.525	0.379	0	40	ICAB	
CN1CCn2c(C(=O)NCCN3CCCC3)nnc2C12CCN(Cc1cccnc1)CC2	306138593	SBGFPHURZVDOMF-UHFFFAOYSA-N	438.580	0.935	0	40	ICAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1cccc(O)c1)[C@H]1CS(=O)(=O)C[C@H]1O	575426247	PMQKMTUYWHTWSN-JKSUJKDBSA-N	441.483	0.752	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2cccnc2)cc1	9489774	RWSQJQUXHUGXDN-SFHVURJKSA-N	448.501	0.260	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1	12322806	OXOCVAQYCJONAV-SJORKVTESA-N	433.530	0.581	0	40	ICAB	
CCCNC(=O)CN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)CC1	14157895	IRKCETSCBXPSSG-UHFFFAOYSA-N	447.355	0.381	0	40	ICAB	
CO[C@@H]1CCC[C@H](C(=O)N2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(S(C)(=O)=O)C4)C2)C1	19592589	YWOUYBQOAQUILQ-RRFJBIMHSA-N	438.550	0.609	0	40	ICAB	
CC(C)CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	20714518	KKZRGYCQEGQJKJ-UHFFFAOYSA-N	425.536	0.687	0	40	ICAB	
NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	55408453	FFAHOEKCSCODBF-RBUKOAKNSA-N	449.554	0.391	0	40	ICAB	
Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCS(=O)(=O)N4CCOCC4)c3)cc21	95945798	KVYFBARBMDZQSC-UHFFFAOYSA-N	445.501	0.320	0	40	ICAB	
O=c1c(CN2CCSCC2)coc(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	101374961	WUSIUEMCODHBSA-MRXNPFEDSA-N	443.591	0.199	0	40	ICAB	
CCCCN(C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O	101620141	WDRTZQYOQPZFIO-KBPBESRZSA-N	431.493	0.613	0	40	ICAB	
COCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	222968308	SCFXJRKGPKXZHO-OAHLLOKOSA-N	429.539	0.456	0	40	ICAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)C1	260504165	DKVIIVLEMNLBTJ-HNNXBMFYSA-N	429.564	0.888	0	40	ICAB	
CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)Cc1ccc(Br)cc1	408626531	ZKKOIQFWCDFLOF-UHFFFAOYSA-N	432.340	0.935	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cccnc2C)CCCCOC[C@H](O)[C@@H]1O	643913038	NPXPNAWGSKXXPU-ACRUOGEOSA-N	437.537	0.618	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	3393215	JYYAVAGAJBQVKP-UHFFFAOYSA-N	448.501	0.843	0	40	ICAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1	9638068	FMQJDLDITZYFID-UHFFFAOYSA-N	439.505	0.693	0	40	ICAB	
CC(C)NC(=O)[C@H]1CN(CC(=O)N2CCCCC2)C[C@@H]1c1ccnc(N2CCOCC2)n1	19450160	YUTDQSRDTGJCPZ-OALUTQOASA-N	444.580	0.866	0	40	ICAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23701256	QGOCGHGHHGZTCK-UHFFFAOYSA-N	436.497	0.879	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12	43465475	SGEWCQFRYRRZDC-SZCFVHRKSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
COc1ccc2c(c1)[C@@]1(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@H]1CO2	257307616	SZMDWWXAPJAHJF-TYHFNNMESA-N	438.517	0.967	0	40	ICAB	
CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1CCc1ccccc1	2332242230	TYOTWFCIMHLVSP-FHWLQOOXSA-N	436.578	0.204	0	40	ICAB	
CCOC(=O)C1=c2s/c(=C\c3ccco3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccco1	2207848	XSTOEXWWXLJYTB-QLKUMGTLSA-N	442.449	0.736	0	40	ICAB	
O=C(CN1CSCC1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9831915	UTURSKISDFIFOY-UHFFFAOYSA-N	441.531	0.214	0	40	ICAB	
O=C(COc1ccccc1)NCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12676309	RJZYCMWTWHBXEI-UHFFFAOYSA-N	433.486	0.841	0	40	ICAB	
COc1ccc(F)cc1S(=O)(=O)NCCn1ncc2c(N3CCOCC3)ncnc21	35598422	UEPYMOIKXRPFQD-UHFFFAOYSA-N	436.469	0.789	0	40	ICAB	
O=C(NCc1ccc(OC[C@@H]2CCCO2)cc1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	48260629	SNPKRMVRNSCIKR-LMMKCTJWSA-N	436.530	0.896	0	40	ICAB	
COc1ccc(CC(=O)N2CC[C@@H](N3CC=CC3)C2)cc1S(=O)(=O)N1CCOCC1	101277878	YJJBFNUTQJLGGD-GOSISDBHSA-N	435.546	0.731	0	40	ICAB	
O=C1N[C@H]2OCCC[C@H]2[C@H](c2ccc(C(=O)NCCS(=O)(=O)N3CCCC3)cc2)N1	257204751	AWEHOIYZGGGUNR-LNLFQRSKSA-N	436.534	0.949	0	40	ICAB	
O=C(NC1CS(=O)(=O)C1)[C@H]1CN(Cc2ncc(C(F)(F)F)[nH]2)CC12CCOCC2	585101919	JXSRFEULCKOPCN-GFCCVEGCSA-N	436.456	0.570	0	40	ICAB	
O=C(CSc1nnnn1-c1cccc(F)c1)N1CCN(CC(=O)N2CCCC2)CC1	14241960	QOESLBXEHYUHNB-UHFFFAOYSA-N	433.513	0.660	0	40	ICAB	
Cc1ccc2c(c1)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	15969444	YBZPMIUHTQSGDD-ZHNFZGJGSA-N	432.480	0.834	0	40	ICAB	biogenic
CCN(C(=O)COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)[C@@H]1CCS(=O)(=O)C1	21332449	IEBTXKVTHVBGRM-QGZVFWFLSA-N	449.529	0.982	0	40	ICAB	
COc1ccc(OC)c(N(CC(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)c1	22934714	FGZMTHDSSUWNQK-UHFFFAOYSA-N	428.555	0.224	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)NCc2ccco2)cc1	36358927	VXYQUXMXTZSIJE-QGZVFWFLSA-N	434.474	0.434	0	40	ICAB	
COCCN1CCN(C(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326614	BQEWSQQTDBMQTG-UZUQRXQVSA-N	444.532	0.697	0	40	ICAB	
CC(=O)N[C@@H]1[C@@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@H](CO)[C@H](O)[C@@H]1O	216305787	AXRUKOYBSKRHCP-CAFNFDIQSA-N	440.257	0.484	0	40	ICAB	
O=C(C[C@H](CC(=O)N[C@@]1(CO)CCOC1)c1ccc(Cl)cc1)N[C@]1(CO)CCOC1	541742658	JNJLULPDWVYPJU-HTWNETDVSA-N	440.924	0.739	0	40	ICAB	
COc1ccc(-c2coc3c([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)ccc3c2=O)cc1	1857789294	UWRLUNPRLSNXRR-CPSAJTAXSA-N	430.409	0.689	0	40	ICAB	
Cc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2CCCc2ccccc2)n1	12231410	USFRPRJJDCILCG-UHFFFAOYSA-N	435.488	0.817	0	40	ICAB	
C[C@H](C(=O)NCCc1nc(N2CCOCC2)ncc1C(=O)N1CCCC1)N1CCCC1	19697766	BOLKMNPNYDTGST-QGZVFWFLSA-N	430.553	0.692	0	40	ICAB	
COC(=O)c1sccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1	217971369	DKGJHYVNMUWANF-UHFFFAOYSA-N	448.548	0.354	0	40	ICAB	
O=C(Nc1ccccc1NC(=O)N[C@@H]1CCS(=O)(=O)C1)N[C@H]1CCS(=O)(=O)C1	575423103	YCIJPHRUMYFTHV-TXEJJXNPSA-N	430.508	0.304	0	40	ICAB	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)cc1	9355934	FXCFMWKATNVYPA-PFKNGNAYSA-N	429.381	0.739	0	40	ICAB	
NC(=O)c1oc2ccccc2c1NC(=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	10254228	OYDOXFFDQVOPCA-UHFFFAOYSA-N	430.442	0.477	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnnn4)cc3)CC2)cc1	20427027	RQFFWHKYQFXSRL-UHFFFAOYSA-N	428.474	0.818	0	40	ICAB	
Cn1cc([C@H](C(=O)O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(C(=O)O)cc21	36359540	NPDDGZVNJAQQKZ-KBXCAEBGSA-N	435.502	0.807	0	40	ICAB	
Cc1cccc2c(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCC(N)=O)cnc12	79107464	QGSYAAZCUZSRLH-SFHVURJKSA-N	435.484	0.424	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N(CCCCCC(=O)O)[C@H]1CS(=O)(=O)C[C@H]1O	575422552	NGQQUCYSJLFKQW-LSDHHAIUSA-N	449.547	0.797	0	40	ICAB	
Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N1CCN(c3cc(=O)n(C)c(O)n3)CC1)CS2	1775967582	XCRMGRPOBNRETJ-CYBMUJFWSA-N	432.506	0.045	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(Cc2cn(C)nc2C)CCCCOC[C@H](O)[C@@H]1O	2037971369	YCDLSCPTSOADGQ-ACRUOGEOSA-N	426.558	0.316	0	40	ICAB	
CCOC(=O)[C@H]1CS[C@H](CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)N1	9939473	UZBDCMLYPAEBKD-ZIAGYGMSSA-N	438.458	0.752	0	40	ICAB	
NC(=O)c1nn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2ccccc12	13164826	MICMJCRBQKYIKK-UHFFFAOYSA-N	449.467	0.569	0	40	ICAB	
CCCCn1c(N)c(N(C)C(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)c(=O)[nH]c1=O	14655258	OFGYSZREAYAXLW-ZDUSSCGKSA-N	429.477	0.943	0	40	ICAB	
CSc1nc2nc(C)c(CCC(=O)N3CCN(CC(=O)NC4CC4)CC3)c(C)n2n1	22467041	RVNDADSHCJVEFX-UHFFFAOYSA-N	431.566	0.818	0	40	ICAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1C	32851079	RUVVAFLQKAEJGX-INIZCTEOSA-N	448.520	0.382	0	40	ICAB	
CCn1nc(C(=O)N2CC[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)CC2)c2ccccc2c1=O	257325358	WSPJKNWYKRVHAZ-PMACEKPBSA-N	441.532	0.546	0	40	ICAB	
Cc1ccc(OC[C@]2(O)CCCN(CC(=O)Nc3cc(=O)n(C)c(=O)n3C)C2)cc1C	2037916052	KBAAGXFKDMUHOI-QFIPXVFZSA-N	430.505	0.545	0	40	ICAB	
O=C(COc1ccc(F)cc1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cc(F)cn1)CO2	2332243123	KQZRBZRXEPNREX-INIZCTEOSA-N	427.429	0.635	0	40	ICAB	
COc1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1	12888764	DPTWVEPXWSFRME-IERDGZPVSA-N	438.444	0.878	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(-n3cccn3)ncn2)CC1	23144506	MYCIWEYJCKSQCS-UHFFFAOYSA-N	428.474	0.944	0	40	ICAB	
CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)CC1	36370478	YPHWMPGDZPYMJE-UHFFFAOYSA-N	440.504	0.465	0	40	ICAB	
O=C(CN1CCN(c2ncccn2)CC1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	57281364	RHPXASDQULWYLX-LJQANCHMSA-N	429.546	0.815	0	40	ICAB	
COCCCNC(=O)c1ncn2c1CN(CC(=O)N(C)C)S(=O)(=O)c1ccccc1-2	96266282	IASPEYQKYDZROR-UHFFFAOYSA-N	435.506	0.231	0	40	ICAB	
Cc1nc2ccccc2n1CCCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1	257340966	ZIHGSQBFKVJFPH-HOTGVXAUSA-N	435.492	0.873	0	40	ICAB	
C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCn1c(=O)c(=O)[nH]c2ccccc21	604419031	MUHSLHFGMOTCKX-IJRIMCCZSA-N	434.452	0.916	0	40	ICAB	
CCOc1cc2c(cc1OCC)CN(C(=O)CCn1cc(C(N)=O)c(O)nc1=O)CC2	1542622904	GHOQSVYYHFBZQH-UHFFFAOYSA-N	430.461	0.820	0	40	ICAB	
CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12	989183	SJFASBZKZUCQGX-OAQYLSRUSA-N	430.413	0.655	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCCC(=O)OCC(=O)Nc2cccnc2Cl)n(C)c1=O	9115807	GQSRLUPSPLFQFB-UHFFFAOYSA-N	434.840	0.444	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC(C)C)cc1OC	9577238	MTXIJXUWRDPDNL-MRXNPFEDSA-N	429.495	0.082	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(C)c1=O	9672232	FIZJYMCYZMVMDE-HNNXBMFYSA-N	439.472	0.959	0	40	ICAB	
CC[C@@H](C)N(C(=O)COC(=O)CNC(=O)c1ccccc1F)[C@@H]1CCS(=O)(=O)C1	12632879	VZAVOSFBTVXPDT-ZIAGYGMSSA-N	428.482	0.913	0	40	ICAB	
O=C(CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)NC1CC1	35310628	XZYURGUIZPCXIX-HNNXBMFYSA-N	428.489	0.234	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccnc(N4CCN(C)CC4)n3)CC2)cc1	72348196	XLAKFAOCDXWPID-UHFFFAOYSA-N	446.577	0.744	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c3CCCC4)CC2)cc1C(N)=O	225607177	RAMCXSFKGVRMQV-UHFFFAOYSA-N	447.517	0.474	0	40	ICAB	
CC(=O)NC1CCN(C[C@@]2(O)CCN(Cc3ccc(OCCOCCO)cc3)C2)CC1	257279524	OGZYBLZXBUKADZ-QHCPKHFHSA-N	435.565	0.612	0	40	ICAB	
COC(=O)CNC(=O)c1ccccc1C(=O)N1CCOCCOCCOCCOCC1	9066122	HWFJXAHVLQTKHN-UHFFFAOYSA-N	438.477	0.112	0	40	ICAB	
O=C(Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)N1CCN(C(=O)c2cccs2)CC1	9446108	CETIRMFOJVAQLR-INIZCTEOSA-N	436.465	0.504	0	40	ICAB	
O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1	9464833	BVSBCULJRMCZAL-ZIAGYGMSSA-N	437.543	0.971	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)cc1C	9489751	XDNYCXUSZOUQTJ-GOSISDBHSA-N	448.501	0.178	0	40	ICAB	
CC(=O)N1CCC(NC[C@H]2O[C@H](Cc3cc(CN4CCOCC4)on3)CC[C@@H]2O)CC1	77263476	CCZGHFRBBDSFCM-ILWGZMRPSA-N	436.553	0.558	0	40	ICAB	biogenic,in-vitro
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(Br)cc1	575425530	ZNNWMMLQXHHJNL-NWDGAFQWSA-N	441.325	0.639	0	40	ICAB	
Cc1ccnc2nc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nn12	9963828	LOMRAAYPTLMZGT-UHFFFAOYSA-N	444.473	0.123	0	40	ICAB	
COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)O)c(=O)n2C)c(OC)c1	10271963	FJGNXSODOQDAHB-NSHDSACASA-N	429.433	0.786	0	40	ICAB	
COc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N(CC(=O)N[C@@H]3CCCOC3)CC1)O2	12122715	NDDQLGVKUVCITL-IVZQSRNASA-N	431.489	0.864	0	40	ICAB	
COc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1	12444969	NPALFVYEFPRHAC-UHFFFAOYSA-N	435.506	0.132	0	40	ICAB	
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CCCO)n(C)c1=O	57122043	PYWKUWYGUHYCHO-UHFFFAOYSA-N	446.939	0.792	0	40	ICAB	
CN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)[C@H]4CCCO4)CC3)n2)CC1	72335886	AAZROCOAIHDZQW-MRXNPFEDSA-N	437.566	0.517	0	40	ICAB	
Cc1c(C(=O)NC[C@H]2CCC[C@H]2NS(C)(=O)=O)nnn1-c1ccc2c(c1)OCCO2	79094344	PPMBUBCNMMWSSZ-UKRRQHHQSA-N	435.506	0.795	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccncc4)C[C@@]34C=C[C@H]2O4)CC1	101442892	KSBITQWQWJKHLN-FOUBCARRSA-N	426.473	0.664	0	40	ICAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	102366797	WLPJJOSLZYDBIW-ZNIXKSQXSA-N	432.907	0.889	0	40	ICAB	
Cn1c(=O)c2c(nc(Br)n2CC(=O)Nc2ccc3c(c2)OCO3)n(C)c1=O	408975338	ALNAAEZPXMGKOQ-UHFFFAOYSA-N	436.222	0.564	0	40	ICAB	
Cn1ccnc1COc1ccc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)cc1	585270652	OEHRGUMQOHXALX-OFNKIYASSA-N	437.500	0.732	0	40	ICAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	3416471	JVCSVFACOQPAGS-LBPRGKRZSA-N	436.515	0.120	0	40	ICAB	
CC(=O)c1ccc(NC(=S)N2CCN(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)cc1	8775211	JQPAJTWENRKHAB-UHFFFAOYSA-N	441.517	0.682	0	40	ICAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1	13028452	AUOKYCPCOXMREA-IAGOWNOFSA-N	435.546	0.808	0	40	ICAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)NC(N)=O)n2N)c1	20894667	VDFSRUIKNBTRIE-JTQLQIEISA-N	441.539	0.365	0	40	ICAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)NC2=O)c1)C(=O)OC	58005416	VLULNDQCDCHROG-KCJDHBRGSA-N	427.479	0.616	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326674	XHMITXRVQCVWOZ-QRQCRPRQSA-N	428.489	0.597	0	40	ICAB	
COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	101356604	FXCFMWKATNVYPA-YUWJWYLASA-N	429.381	0.739	0	40	ICAB	
C[C@H](C(=O)NCCO)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222705175	GCGLOGRVIKMZPR-GOSISDBHSA-N	447.557	0.974	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1	245227259	IWDCQCIQMTVTBO-INIZCTEOSA-N	436.577	0.208	0	40	ICAB	
COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc1	6879041	YSTFKVCWJHYBNN-MRXNPFEDSA-N	434.518	0.609	0	40	ICAB	
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nnc(N)s2)CC1	8715899	YEONQERPSONRPF-UHFFFAOYSA-N	428.565	0.933	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O	9191527	PJFCVLGTWFOSSA-UHFFFAOYSA-N	430.896	0.826	0	40	ICAB	
O=C1c2ccccc2S(=O)(=O)N1CCn1cc(S(=O)(=O)N2CCCC2)ccc1=O	9507401	POJYZZGEBBWXHR-UHFFFAOYSA-N	437.499	0.478	0	40	ICAB	
NC(=O)C1CCN(C(=O)C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CS(=O)(=O)C3)CC1	10219831	NERSITFDMGVHMI-UHFFFAOYSA-N	449.464	0.102	0	40	ICAB	
COc1ccc2c3c([nH]c2c1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3O	14828604	PIWNJAZCHHBADQ-FEHLYQECSA-N	429.473	0.947	0	40	ICAB	biogenic
CSc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1N	32724537	IQGFOEHCOUQMMN-UHFFFAOYSA-N	444.564	0.466	0	40	ICAB	
COC(=O)CCNC(=O)[C@@H](CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1	46086769	CFHLAFUGFKHQLW-OAHLLOKOSA-N	425.507	0.342	0	40	ICAB	
COc1ccc(N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1	69952006	MOLRHNZZJGXWQS-ZDUSSCGKSA-N	427.504	0.515	0	40	ICAB	
COCCN1C[C@@H](C(=O)N2CCC([C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1=O	72338801	FDJNHOIJNOIRDY-HNAYVOBHSA-N	436.534	0.450	0	40	ICAB	
Cc1nc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)cn1C	244933144	CDNWOEXKEDPWKH-UHFFFAOYSA-N	440.547	0.749	0	40	ICAB	
O=S1(=O)CC[C@H](NN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)C1	575422922	DGMIRYCGLJZTMK-QWHCGFSZSA-N	442.968	0.210	0	40	ICAB	
COc1ccccc1N1CCN(C(=O)Cn2nc3n(C)c4ccccc4n3c(=O)c2=O)CC1	1332644	QZBKCVYHHFEJGC-UHFFFAOYSA-N	448.483	0.705	0	40	ICAB	
COc1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NCCNC(C)=O)nn2)cc1	8299061	YKMWREQRRVZKRI-GGPKGHCWSA-N	426.521	0.916	0	40	ICAB	biogenic,in-vitro
O=C(Cn1ncc(=O)c2ccccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12751669	OFNIGRMSGSZDGA-NRFANRHFSA-N	434.452	0.907	0	40	ICAB	
CC(C)c1ccc(CN2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	22919585	PLPJQQAXFAXKLW-LJQANCHMSA-N	436.578	0.941	0	40	ICAB	
Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)N1CCCN(CC(=O)NC(C)C)CC1	48291026	GKLXNJIYJIOPGW-IBGZPJMESA-N	431.516	0.963	0	40	ICAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(C(=O)Cn2c(=O)oc3ccccc32)CC1	252484692	GERQKHYPCPWJBG-UHFFFAOYSA-N	447.517	0.868	0	40	ICAB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O	3531235	PAWURLULRVRMOE-LRDDRELGSA-N	444.307	0.519	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccco2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4293461	RDSVABCHEGNUBB-DOEOUOAPSA-N	441.389	0.093	0	40	ICAB	
CC[C@H](C)N(C(=O)COC(=O)CNC(=O)c1ccccc1F)[C@H]1CCS(=O)(=O)C1	9492489	VZAVOSFBTVXPDT-KBPBESRZSA-N	428.482	0.913	0	40	ICAB	
COCCNC(=O)CSc1nc(-c2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C	9517495	CLLFSUBUQOBSPV-UHFFFAOYSA-N	429.502	0.857	0	40	ICAB	
CC(=O)N1CCN(S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)CC1	11904710	GMFWICOOUBYNKC-UHFFFAOYSA-N	429.520	0.223	0	40	ICAB	
COC[C@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1	20503922	ZGRICVKHWJMUMR-UWHLTILDSA-N	439.670	0.604	0	40	ICAB	biogenic,in-vitro
Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)CC(=O)N3CCOCC3)o2)s1	35597601	NEKAKXQSIHCFAQ-UHFFFAOYSA-N	429.480	0.171	0	40	ICAB	
C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O	45366407	CIAXXTSXVCLEJK-QSQBEWFRSA-N	448.380	0.489	0	40	ICAB	biogenic
Cn1c(=O)c2[nH]c(N3CCN(CCOC(=O)c4ccc(Cl)cc4)CC3)nc2n(C)c1=O	59266700	VNTRCMWSBLFCTE-UHFFFAOYSA-N	446.895	0.593	0	40	ICAB	
CCOC(=O)[C@@H](NC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@@H](C)CC	72304532	FGOYYUFQCHJDLT-GUYCJALGSA-N	427.523	0.761	0	40	ICAB	
CN(C)C(=O)CN1Cc2c(C(=O)Nc3cnccn3)ncn2-c2ccccc2S1(=O)=O	96266283	REBNLLIZZKPDFI-UHFFFAOYSA-N	441.473	0.507	0	40	ICAB	
COc1cc(N(CC(=O)NCCN2CCOCC2)S(C)(=O)=O)c(OC)cc1Cl	220057273	HNXMGFMUTJLRCD-UHFFFAOYSA-N	435.930	0.572	0	40	ICAB	
Cc1cc(O)nc(C2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)n1	585291483	QPPYAVGJUVDXLU-NQIIRXRSSA-N	448.545	0.467	0	40	ICAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	2646052	XXWJCKRGQAYFBC-UHFFFAOYSA-N	428.470	0.223	0	40	ICAB	
CCOC(=O)[C@H]1CCCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)C1	9289123	CEUKNIIYXDBSGC-WMZOPIPTSA-N	430.505	0.617	0	40	ICAB	
COCCn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2c(=O)n(C)c(=O)n(C)c21	11796826	LAZJLZWBPYIHCF-UHFFFAOYSA-N	443.479	0.787	0	40	ICAB	
COCCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c(=O)n(C)c(=O)n(C)c21	11796827	SFTYBLDAOPETQQ-UHFFFAOYSA-N	425.489	0.648	0	40	ICAB	
Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1CCCO	12323623	CXWVWPHYFNHXRF-UHFFFAOYSA-N	425.445	0.584	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC(=O)N3CCSCC3)C2)cc1	13570395	CVUVDQCOGHJNQT-OAHLLOKOSA-N	441.575	0.788	0	40	ICAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1	17540024	MBWLLFHEIFOBBW-YWZLYKJASA-N	435.502	0.640	0	40	ICAB	
CCCNC(=O)CSc1nnc(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)s1	22094182	PTWPUSICPBTOEA-UWVGGRQHSA-N	438.622	0.940	0	40	ICAB	
Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCN(C)CC2)N3C)cc1	22923502	GIPWNCGSPMWBBI-XJUOHMSHSA-N	427.593	0.922	0	40	ICAB	biogenic,in-vitro
CC(=O)c1ccc(NC(=O)Cn2nc([C@H]3CCCN(S(C)(=O)=O)C3)n(C)c2=O)cc1	23141235	KBFLYELKQNRYLV-HNNXBMFYSA-N	435.506	0.562	0	40	ICAB	
O=C(c1nc(N2CCCC2)ncc1Cl)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1	40141626	PRLVDMLQADHWDA-ZDUSSCGKSA-N	441.941	0.449	0	40	ICAB	
COC(=O)[C@]1(NC(=O)c2ccccc2)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	247848906	QKUUEGXOHJZDGX-OGNFBWPZSA-N	437.401	0.111	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)NCCN2CCOCC2)c(Cl)c1	408635606	FTHLIBSDVNYBEC-UHFFFAOYSA-N	435.930	0.092	0	40	ICAB	
CC(=O)Oc1ccc(C(=O)COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1	10041099	LUMFBDFGTRVVTQ-UHFFFAOYSA-N	426.425	0.813	0	40	ICAB	
CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)NCc1cccs1	13031073	FAFVCXVAVOIIIZ-UHFFFAOYSA-N	438.575	0.693	0	40	ICAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	15951971	ZKYVGJLOPHYDQP-UHFFFAOYSA-N	438.481	0.523	0	40	ICAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC	16188252	BAUVKWJIWHOCIF-UHFFFAOYSA-N	443.503	0.610	0	40	ICAB	
CC(C)NC(=O)[C@H]1CN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H]1c1ccnc(N2CCCCC2)n1	19450095	VRUSAPXIMAOBLM-BQFCYCMXSA-N	428.537	0.812	0	40	ICAB	
C[C@H](OC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC(N)=O	36188760	ZKFNANWNHVNERH-LBPRGKRZSA-N	443.478	0.423	0	40	ICAB	
O=C(NCc1ccco1)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36357500	KWXIVMDUTJTILS-OAHLLOKOSA-N	433.486	0.970	0	40	ICAB	
CC(C)c1ncc2c(n1)[C@@]1(CCCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)C1)OCC2	248196109	PSENEPOOWZRXLU-YJBOKZPZSA-N	429.564	0.981	0	40	ICAB	
COC(=O)C1CCN(S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)CC1	11904949	KFOQWKOGIDBNRU-GFCCVEGCSA-N	430.504	0.573	0	40	ICAB	
Cc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@H](C)C(=O)N3CCC(C(N)=O)CC3)CC1)NC2=O	72327951	WTSUBKUFLBOUGC-CMJOXMDJSA-N	441.532	0.972	0	40	ICAB	
CCNC(=O)CN1CCN(C(=O)c2ccc3ncc(I)n3c2)CC1	79018118	SKQLWRLARYFDBJ-UHFFFAOYSA-N	441.273	0.833	0	40	ICAB	
Cn1c2c(c(=O)n(C)c1=O)N[C@H]1N2CC(=O)N1c1ccc(I)cc1	101206931	FUVUFKBTKKDDEM-AWEZNQCLSA-N	439.213	0.251	0	40	ICAB	
CCCn1ccc(C(=O)N[C@@H]2CC[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H](O)[C@@H]2O)n1	257236181	HBCFSSYSBAWOHE-ODVANORSSA-N	428.497	0.354	0	40	ICAB	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	2250705	NVKOWLVSRGVSNC-KRWDZBQOSA-N	449.485	0.659	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c(=O)n(C)c1=O	3244176	ZOOFNIALGSGMMN-UHFFFAOYSA-N	426.385	0.551	0	40	ICAB	
Cc1ccnc(SCCn2c(N3C[C@@H](C)O[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1	8709709	AXBVHLXYCOFXBU-ZIAGYGMSSA-N	445.549	0.938	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccco2)cc1	12140214	BHHRERSPFSIOMC-KRWDZBQOSA-N	437.474	0.458	0	40	ICAB	
NC(=O)c1cc2cc(F)ccc2nc1C1CCN(C(=O)CN[C@@H]2CCS(=O)(=O)C2)CC1	12254697	YKBXHOSREIQQCT-MRXNPFEDSA-N	448.520	0.956	0	40	ICAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCCN1CCOCC1	13566685	XXNMYOLFKWCUNE-UHFFFAOYSA-N	447.941	0.188	0	40	ICAB	
COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1	14242104	SCKBCSCRQBSCJT-UHFFFAOYSA-N	436.490	0.288	0	40	ICAB	
C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	40138946	FVWUNSZPTSLDPD-CYBMUJFWSA-N	440.547	0.927	0	40	ICAB	
O=C1N[C@@H]2CS[C@H](CCCCC(=O)N3CCN(CC(=O)N4CCCCC4)CC3)[C@@H]2N1	96999627	BHCNNCQFOGSFBJ-MBOZVWFJSA-N	437.610	0.869	0	40	ICAB	
COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(C(=O)OC)cc1	8748608	OZRUBCOIQLOOFJ-OAHLLOKOSA-N	431.397	0.803	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1	9537050	RWWCAZIIRDEADF-UHFFFAOYSA-N	438.535	0.642	0	40	ICAB	
COCC(=O)N[C@H](C)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12857896	UNGSEECVGPJPKR-GFCCVEGCSA-N	448.339	0.433	0	40	ICAB	
NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	69701035	BGVSAEXXXAGIDJ-DLBZAZTESA-N	429.429	0.675	0	40	ICAB	
COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)cc1	100172046	FXCFMWKATNVYPA-IWLLQYOYSA-N	429.381	0.739	0	40	ICAB	
O=c1c(Oc2ccc(F)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12	239347175	MGMIVTLGVTXTSA-VHQPJYBDSA-N	434.372	0.903	0	40	ICAB	
O=C(CN1CCN(CCO)CC1)NCc1ccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)cc1	257207562	BIHYAWXZWOYDOJ-JBACZVJFSA-N	431.537	0.019	0	40	ICAB	
C[C@H](NC(=O)c1ccc2nnnn2c1)c1ccc(CNC(=O)c2ccc3nnnn3c2)cc1	541497462	DBZVGDVHZORGJR-ZDUSSCGKSA-N	442.443	0.983	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N(CCCCCC(=O)O)[C@@H]1CS(=O)(=O)C[C@@H]1O	575422534	NGQQUCYSJLFKQW-CABCVRRESA-N	449.547	0.797	0	40	ICAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	9846771	BRILQOOOQPJWSG-MRXNPFEDSA-N	433.527	0.473	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	10385858	ZQXWRBDGXRBLKD-DLBZAZTESA-N	448.476	0.193	0	40	ICAB	
CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2cccn2C)CC1	21156768	RDAKWCHZYNDGOD-SFHVURJKSA-N	427.505	0.840	0	40	ICAB	
CCCCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3ccnc3)n2)CC1	36705755	JOEQNCMOYCMELI-UHFFFAOYSA-N	436.542	0.146	0	40	ICAB	
CC(C)[C@@H](N)C(=O)N[C@@H](C)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1	57773751	MINPRRZJGUNPCF-OXJNMPFZSA-N	428.537	0.585	0	40	ICAB	
Cc1nn(C)cc1[C@@H]1C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N(C)S(=O)(=O)N1	72335165	XFGGTXKBXBOLCM-PMACEKPBSA-N	446.577	0.653	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1	3351756	BYYICXJSCUYMRN-HNNXBMFYSA-N	431.470	0.864	0	40	ICAB	
O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9690160	CBVNDJOVPMMDJO-UHFFFAOYSA-N	437.493	0.978	0	40	ICAB	
COc1cc2oc(=O)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(C)c2cc1OC	11865471	APYYCDDHZKGHJO-CYBMUJFWSA-N	435.433	0.679	0	40	ICAB	biogenic
Cc1cc(N2CCN(C(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)n2ncnc2n1	30585190	ZMKHNJXVVHJVLG-UHFFFAOYSA-N	434.460	0.175	0	40	ICAB	
COCC(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N3CCCC3)CN(S(C)(=O)=O)C[C@@H]21	96143752	ZFYYRSKBLWDKGR-OXJNMPFZSA-N	427.567	0.536	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)c3ccc(CN)cc3)CC2)OC[C@@H]1n1ccc(O)nc1=O	257285195	PGBJTBXCKXINIL-UWJYYQICSA-N	428.489	0.795	0	40	ICAB	
Cn1c(=O)c2c(nc(N[C@@H](CO)CCO)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	8934420	PYBBIAOVSHPTFN-GFCCVEGCSA-N	442.303	0.944	0	40	ICAB	
CCN(C(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C)[C@H]1CCS(=O)(=O)C1	9545482	XUMYFSYVLIQOGG-FDIDWWNZSA-N	433.490	0.558	0	40	ICAB	
COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1	9600284	XRSXJLUMWLHTLA-LJQANCHMSA-N	447.513	0.517	0	40	ICAB	
O=C(NCc1ccco1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	9600448	PAGORPLCSORJSX-HNNXBMFYSA-N	429.401	0.337	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1	12322804	OXOCVAQYCJONAV-IAGOWNOFSA-N	433.530	0.581	0	40	ICAB	
COc1cccc(OC)c1C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	12444842	LHKFLLUEEACSAN-UHFFFAOYSA-N	434.518	0.981	0	40	ICAB	
C[C@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@@H](O)[C@@H](O)[C@@H]1O	14645143	CIAXXTSXVCLEJK-GBPIBFHKSA-N	448.380	0.489	0	40	ICAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)NC2=O)c1)C(=O)OC	58005411	VLULNDQCDCHROG-MWJQBAMBSA-N	427.479	0.616	0	40	ICAB	
Cn1cc(CN2CCC[C@]3(C(=O)N4CCOCC4)CN(Cc4cnn(C)c4)C[C@@H]3C2)cn1	96056189	TTXCDUDVARTYIM-GMAHTHKFSA-N	441.580	0.727	0	40	ICAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCCO)c1ccccc1)S(C)(=O)=O	223329932	IAPMNBGBDDDNFB-HXUWFJFHSA-N	433.530	0.756	0	40	ICAB	
CN(C)S(=O)(=O)CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12	524732583	CVNIDYAWGMIHSB-IBGZPJMESA-N	442.497	0.809	0	40	ICAB	
NC(=O)C1CCN(c2ncccc2CNC(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)CC1	591596118	DZSSHRVNLBTWMQ-RTBURBONSA-N	430.553	0.524	0	40	ICAB	
Nc1nc(N)c2c(n1)CC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2	1689614	TYOWJZPXJKBXTL-BZNIZROVSA-N	442.476	0.906	0	40	ICAB	
O=c1c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12	6143119	ISQRJFLLIDGZEP-FHKHNKIZSA-N	432.381	0.050	0	40	ICAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCC(NC(=O)CCc3ccccc3)CC2)C1=O	48366883	HMTJBHVKRYUQPC-JOCHJYFZSA-N	429.521	0.952	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)N2CCN(c3ccccc3)CC2)cc1	72400351	UGQKMACVBQRAFM-UHFFFAOYSA-N	431.518	0.482	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCC[C@@H]1C(=O)Nc1nccs1	84005037	JXOXTZNZUFHNNU-OAHLLOKOSA-N	446.533	0.934	0	40	ICAB	
O=C(CN1CCN(Cc2cccc(Br)c2)CC1)N[C@@H]1CCS(=O)(=O)C1	89774415	ZZZBNBNIZPBNKU-MRXNPFEDSA-N	430.368	0.870	0	40	ICAB	
CN(C)S(=O)(=O)N1CCN(C(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)CC1	94993153	FZCLAAVPOSXFFO-UHFFFAOYSA-N	439.925	0.514	0	40	ICAB	
Cc1cccc(CS(=O)(=O)CCC(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)c1	1527009601	MJABBNGOSVFHMG-UHFFFAOYSA-N	431.514	0.831	0	40	ICAB	
CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C	1889030500	UHLOAIBQVGXEGX-UHFFFAOYSA-N	438.481	0.943	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc4c(c3)OCO4)CC2)cc1	2637097	WUGDNHORVDYUEW-UHFFFAOYSA-N	445.497	0.987	0	40	ICAB	
Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)o1)CN2	3806981	XRFATXPLBQDDGE-SKDRFNHKSA-N	433.421	0.210	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)Cn2cnc3c(nnn3-c3cccc(Cl)c3)c2=O)CC1	9857619	JMCHYEXDXKRTCO-UHFFFAOYSA-N	445.867	0.931	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	30865100	KKYQLNRDAFFNLO-QGZVFWFLSA-N	438.550	0.578	0	40	ICAB	
CCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O	40114109	KBOGNWXZALKCPM-LJQANCHMSA-N	438.506	0.757	0	40	ICAB	
COc1ccc(N2Cc3nc(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)n3C2=O)cc1	66091397	BCTIIMBXYOFNFA-UHFFFAOYSA-N	449.471	0.786	0	40	ICAB	
CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1	95478381	JLPKGKRHUXBUAM-OAHLLOKOSA-N	430.600	0.578	0	40	ICAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)n(CC(=O)Nc2ccc(C(C)(C)C)cc2)c1=O	95977942	YXRDFUKRYPQRFW-LNLFQRSKSA-N	431.489	0.895	0	40	ICAB	
CNC(=O)CN1Cc2c(C(=O)NC[C@H]3CCCO3)ncn2-c2ccccc2S1(=O)=O	96147472	WALZUXPROSPDBW-CYBMUJFWSA-N	433.490	0.031	0	40	ICAB	
O=c1c(CN2CCSCC2)coc(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1	101374963	WUSIUEMCODHBSA-INIZCTEOSA-N	443.591	0.199	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)c3ccc(CN)cc3)CC2)OC[C@@H]1n1cc(F)c(O)nc1=O	257251124	JPMCODPMGOAPOC-UWJYYQICSA-N	446.479	0.934	0	40	ICAB	
C[C@]1(NCC(=O)N2CCN(C(=O)CN[C@]3(C)CCO[C@@H]3C3CC3)CC2)CCO[C@H]1C1CC1	543234894	AEICIXAEEOAATO-WAPCQROESA-N	448.608	0.752	0	40	ICAB	
CCS(=O)(=O)N1CCC[C@@H]1C(=O)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C	585274489	YWTNBDZAEBWKQJ-GFCCVEGCSA-N	433.533	0.219	0	40	ICAB	
COC(=O)c1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1	585322458	NTCMATYPXIDNQH-UHFFFAOYSA-N	427.504	0.834	0	40	ICAB	
O=c1c(=O)n(-c2ccccc2)ccn1C[C@@H](CO)n1ccn(-c2ccccc2)c(=O)c1=O	1888987355	MXRSJCJFJGEIBP-IBGZPJMESA-N	432.436	0.545	0	40	ICAB	
COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)cc1Cl	9713125	VNUCMVLGPUBOHZ-UHFFFAOYSA-N	430.852	0.903	0	40	ICAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(c2ccc(F)cc2)CC1	10233862	WFRCIQRDRXJSGE-UHFFFAOYSA-N	425.468	0.946	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2C[C@@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)CC1	12130735	BGPXTHCYHFJBDT-HOTGVXAUSA-N	442.542	0.092	0	40	ICAB	
Cc1nn(C)cc1C(=O)N1CCC(c2nc(N3CCOCC3)ncc2S(C)(=O)=O)CC1	12133471	QOSFPXHUTXNYNC-UHFFFAOYSA-N	448.549	0.778	0	40	ICAB	
C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2	19023234	VHRLMUFENZAASD-PZPWOCDFSA-N	448.545	0.585	0	40	ICAB	
C[C@H](C(=O)NCCCN1CCN(C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	22934910	KOFSVQXQGZYNLF-MRXNPFEDSA-N	440.566	0.366	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1N1CCN(C(C)=O)CC1	36589846	PKWXBKLTZBCDGA-QAPCUYQASA-N	430.548	0.107	0	40	ICAB	
O=C(Cn1nnn(-c2cccs2)c1=O)Nc1cccc(Cn2nc(O)ccc2=O)c1	40152458	LIEBVRHBHVBLJI-UHFFFAOYSA-N	425.430	0.440	0	40	ICAB	
Cc1nc2ccccn2c1CN1CCO[C@]2(CO[C@H](C(=O)N3CCC[C@H](C(N)=O)C3)C2)C1	2056226376	QAHVZCOAIBKKDO-LTMIRXACSA-N	441.532	0.727	0	40	ICAB	
CC[C@H](C(=O)Nc1cc(C)on1)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	36389848	XSUIPRPCDFEWSE-BZUAXINKSA-N	429.543	0.672	0	40	ICAB	
CN(CCCCCCCCN(C)CC(=O)N1CCOCC1)CC(=O)N1CCOCC1	72309166	HRNNJEPOBAWELM-UHFFFAOYSA-N	426.602	0.908	0	40	ICAB	
COC(CN(CCCO)S(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1Br)OC	95946053	ILUYNQIKBLJQEZ-UHFFFAOYSA-N	438.300	0.611	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)cc1OC	224332789	REPOOWJOCCRJEL-UHFFFAOYSA-N	449.533	0.841	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC(CNC(=O)CCc2ccc(S(C)(=O)=O)cc2)CC1	1888906789	ZLJPOACJGRIMCR-UHFFFAOYSA-N	431.580	0.657	0	40	ICAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	9376078	AITAOQBRBPXPHZ-FQEVSTJZSA-N	434.452	0.976	0	40	ICAB	
CC[C@@H](C)N(C(=O)COC(=O)CNC(=O)c1ccccc1F)[C@H]1CCS(=O)(=O)C1	12632885	VZAVOSFBTVXPDT-KGLIPLIRSA-N	428.482	0.913	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCN(Cc4cccnc4)C3)[nH]c(=O)c2C1	19583796	DZYBDPVDLVCIPZ-MRXNPFEDSA-N	432.550	0.709	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCC(C(N)=O)CC1	19821057	BPUJPRJXLKORNC-YOEHRIQHSA-N	430.548	0.140	0	40	ICAB	
O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	22901379	MXVAGCGDKVHPJY-OAHLLOKOSA-N	436.490	0.166	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1	34879013	SYRGIQZEJUCZSI-UHFFFAOYSA-N	429.502	0.942	0	40	ICAB	
CCCCCCNC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)C1	58215106	IAMPHHKUHAVOJX-KZNAEPCWSA-N	441.594	0.957	0	40	ICAB	
CC(=O)NCc1ccc(S(=O)(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1	575424727	WFYFFTLQUIQHIF-DLBZAZTESA-N	430.548	0.680	0	40	ICAB	
COc1cc(C(=O)NC2CCN(c3cn(C)c(=O)n(C)c3=O)CC2)cc(OC)c1OC	1889139475	KNKAUPPABREGIH-UHFFFAOYSA-N	432.477	0.509	0	40	ICAB	
COC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O	9519313	VHXZZCDXXHVCPP-LBPRGKRZSA-N	443.460	0.875	0	40	ICAB	
O=C(NCc1ccccc1F)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1	9576782	TYFXEVPDKXYLEL-GOSISDBHSA-N	435.477	0.995	0	40	ICAB	
CCN(C(=O)CSc1nnc(N2CCOCC2)n1CC(C)C)[C@H]1CCS(=O)(=O)C1	13117017	IJLWADFSQGOJLF-HNNXBMFYSA-N	445.611	0.898	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(S(=O)(=O)C5CC5)CC4)C3)ncn2)n1	390827114	UJSWHINNOZVZRG-UHFFFAOYSA-N	445.549	0.352	0	40	ICAB	
Cc1nc2c(cc1C(=O)N1CCN(c3ccc(C4CC4)nn3)CC1)c(=O)n(C)c(=O)n2C	575619879	MYTACGWRVSEBEF-UHFFFAOYSA-N	435.488	0.570	0	40	ICAB	
CCS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)ccc21	8778868	OYCSHOCWYIKMRE-UHFFFAOYSA-N	431.474	0.029	0	40	ICAB	
COc1ccc(C(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2ccccc2OC)cc1	9600542	UZBBVLAAKCTUDV-HXUWFJFHSA-N	441.484	0.977	0	40	ICAB	
O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ncccn2)CC1	12444956	ZXRXELKKYITQPP-UHFFFAOYSA-N	439.925	0.777	0	40	ICAB	
CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	20465168	FFSDRKAZUOCNKX-LTIDMASMSA-N	448.442	0.443	0	40	ICAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCOCC3)C2)cc1C	26455963	MMJRNGQHIBSURQ-QGZVFWFLSA-N	425.551	0.853	0	40	ICAB	
C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCCN(C)C	36584973	MYDATDZTIWBKGD-WWDZGPRUSA-N	438.594	0.954	0	40	ICAB	
O=C(NCCNC(=O)c1ccc(N2CCOCC2)nn1)c1ccc(NC(=O)C2CC2)cc1	77099912	PPLYMXMMYOEXAL-UHFFFAOYSA-N	438.488	0.822	0	40	ICAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1	222613753	RFTGQQFTKWPBJY-QGZVFWFLSA-N	443.591	0.890	0	40	ICAB	
COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(C2)CN(C2CCN(C(C)=O)CC2)C3)c1	604382420	RPRQYLCAJYGYLL-OAQYLSRUSA-N	442.560	0.917	0	40	ICAB	biogenic,in-vitro
COCCN1C(=O)[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)CCN2C12CCOCC2	1772595324	MJNRRJQMWWKWSV-LJQANCHMSA-N	437.562	0.572	0	40	ICAB	
Cc1nc2ccccn2c1CN1CCO[C@]2(CO[C@H](C(=O)N3CCC[C@@H](C(N)=O)C3)C2)C1	2056226374	QAHVZCOAIBKKDO-FHJLPGHOSA-N	441.532	0.727	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1	9487298	BVSBPGACNUUJST-UHFFFAOYSA-N	438.531	0.145	0	40	ICAB	
CCC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)cc1	24747205	OIGHYXIXFPJBEW-RDJZCZTQSA-N	433.461	0.188	0	40	ICAB	
C[C@H](NC(=O)CN1C(C(N)=O)=NC2=NS(=O)(=O)c3ccccc3N21)c1ccccc1	69741275	VXCLDCCLAZVHBX-LBPRGKRZSA-N	426.458	0.543	0	40	ICAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)C[C@]2(CCN(C(=O)c4ccnn4C)C2)C3)cc1	306145095	ZXYKTMUDAMSURV-JOCHJYFZSA-N	436.472	0.284	0	40	ICAB	
COCc1cn([C@@H]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)nn1	585149655	HFSYPWFMOZLESQ-QGZVFWFLSA-N	435.506	0.533	0	40	ICAB	
Cc1ccn(C[C@@](C)(O)C(=O)N2CCC(c3ccc(S(N)(=O)=O)cc3)CC2)c(=O)c1	1157499659	HFEVSFWOKNHPNZ-OAQYLSRUSA-N	433.530	0.961	0	40	ICAB	
O=C(N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O)c1cccc(F)c1F	1615116716	DGYYJHUFCXZWFY-LFVTVUPYSA-N	447.394	0.300	0	40	ICAB	
CN(C)c1cc(C[C@@H]2CN(c3ncnc4[nH]cnc34)CCN(S(C)(=O)=O)C2)ncn1	2037844090	NWSHXAUBXUUHQM-CYBMUJFWSA-N	431.526	0.149	0	40	ICAB	
Cn1cc(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc3cccc2c3)cn1	2037972672	WVMOVENQDJYFSQ-SSGKUCQKSA-N	449.548	0.840	0	40	ICAB	
NC(=O)COc1ccc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1	15525083	SZWXCKLUUPQAFO-KRWDZBQOSA-N	446.481	0.928	0	40	ICAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1	16188247	FNKVZZUNEWDZSW-UHFFFAOYSA-N	431.467	0.741	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)NCCOc2ccc3nnc(-c4ccccc4)n3n2)CC1	38499721	GWPVXJYQKZURHE-UHFFFAOYSA-N	444.517	0.958	0	40	ICAB	
Cc1cc(C)n(-c2ccc(CNC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)cn2)n1	48290666	YUUZTKCVDAMEBG-INIZCTEOSA-N	444.517	0.666	0	40	ICAB	
O=C(Nc1nc2c(s1)CN(S(=O)(=O)CCN1C(=O)CCCC1=O)CC2)C1CC1	77191983	XKLLJFOVQUZYOI-UHFFFAOYSA-N	426.520	0.719	0	40	ICAB	
CC(C)CS(=O)(=O)C1CN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	96121989	VXWYDIYGJIBZFX-UHFFFAOYSA-N	430.548	0.603	0	40	ICAB	
CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1	8996064	WSNTUMRERXKVGV-KRWDZBQOSA-N	444.488	0.544	0	40	ICAB	
NC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc1	9001138	OUHAKGLHQPLGJX-UHFFFAOYSA-N	430.424	0.739	0	40	ICAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C=O)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	10385853	ZQXWRBDGXRBLKD-IAGOWNOFSA-N	448.476	0.193	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1	23683054	JMPSSRJXZPTUHU-APWZRJJASA-N	439.559	0.982	0	40	ICAB	
COc1cccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1OC	32818395	OUEXSAPAPHALJL-GASCZTMLSA-N	427.523	0.816	0	40	ICAB	
CS(=O)(=O)N(CCCNC(=O)CN1C(=O)COc2ccccc21)Cc1cccnc1	32926401	UQTSBLIHAAIRSB-UHFFFAOYSA-N	432.502	0.775	0	40	ICAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1n1nc(-c2ccc(C)cc2)n(C2CC2)c1=S	35590923	QKDWWFITLRLEOY-YUAHOQAQSA-N	434.518	0.841	0	40	ICAB	
O=C(NCc1ccncc1)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36357991	WISYFACGGAYRKJ-QGZVFWFLSA-N	444.513	0.772	0	40	ICAB	
CN(C)C(=O)N1CCN(c2ccc3ccc(C(=O)NCCN4CCOCC4)cn23)CC1	96156045	DVXQOAYGRWSOPD-UHFFFAOYSA-N	428.537	0.805	0	40	ICAB	
CN(C)c1nc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(N2CCOCC2)n1	575605520	KMGVSTNHNTZVFI-CQSZACIVSA-N	443.483	0.583	0	40	ICAB	
C[C@H](OC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)C(=O)Nc1ncnc2nc[nH]c12	22868038	SPQXGESIMACWIM-NSHDSACASA-N	438.448	0.634	0	40	ICAB	
CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)NC2CCCC2)c(=O)n3C)CC1	23108351	VOQMJWHTFWXGOB-UHFFFAOYSA-N	442.520	0.131	0	40	ICAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12	69440167	SLWBFMNMMYPYST-ZDUSSCGKSA-N	431.449	0.671	0	40	ICAB	
CN(C)S(=O)(=O)CCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12	524732584	CVNIDYAWGMIHSB-LJQANCHMSA-N	442.497	0.809	0	40	ICAB	
COC(=O)c1ccc(OC)c(S(=O)(=O)N[C@H]2CCN(c3ccc4nncn4n3)C2)c1	575414575	XGBFCZTWBABVJH-ZDUSSCGKSA-N	432.462	0.477	0	40	ICAB	
Cc1cn([C@@H]2CO[C@H](CNC(=O)c3ccnc(O)c3)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O	1615119447	GUGNNIDAUPXPRG-LUYZLQTOSA-N	432.433	0.248	0	40	ICAB	
CN1C[C@H](OCCOCCOCCOCCN2C(=O)c3ccccc3C2=O)C[C@H]1CO	1777699101	VYZQARMSNCUHEH-ZWKOTPCHSA-N	436.505	0.414	0	40	ICAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCO)Cc1nnnn1C[C@@H]1CCCO1)OCCO3	1373912	BXCUKRQPTYGESS-INIZCTEOSA-N	442.476	0.459	0	40	ICAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2cccs2)CC1	9730330	MDSZCHHBBVTABS-UHFFFAOYSA-N	426.520	0.446	0	40	ICAB	
NC(=O)c1ccc(-c2nnn(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1	9861634	YZBOIJJJGDHUNA-UHFFFAOYSA-N	428.474	0.508	0	40	ICAB	
O=C(NCc1ccco1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F	12140261	RJWVWPQJQBHBQW-MRXNPFEDSA-N	443.428	0.728	0	40	ICAB	
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(-c2ccc(C)cc2)n(C2CC2)c1=S	12898934	QKDWWFITLRLEOY-VYIWNADRSA-N	434.518	0.841	0	40	ICAB	
CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCN(C(=O)CN3CCOCC3)C2)n1	19694791	SXHQFCWWSRCBLT-SFHVURJKSA-N	438.532	0.957	0	40	ICAB	
CCc1cccc(OC[C@@H](O)Cn2c(NCCN(C)C)nc3c2c(O)nc(=O)n3C)c1	23114512	FEGCGGIBQUYOHV-HNNXBMFYSA-N	430.509	0.811	0	40	ICAB	
Cn1cc([C@@H](C(=O)O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(C(=O)O)cc21	36359539	NPDDGZVNJAQQKZ-KSSFIOAISA-N	435.502	0.807	0	40	ICAB	
CC(=O)N[C@H]1[C@@H](Oc2cc3sc(=O)oc3c(Cl)c2Cl)O[C@@H](CO)[C@@H](O)[C@@H]1O	62725259	AXRUKOYBSKRHCP-FMUBVVQESA-N	440.257	0.484	0	40	ICAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C1=O	9871302	JTQJQFQDVFQYBW-HXUWFJFHSA-N	447.415	0.238	0	40	ICAB	
COc1ccc(-c2cc(=O)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc23)cc1	11866709	DQIVYFNWBDHNFD-MIUGBVLSSA-N	430.409	0.647	0	40	ICAB	biogenic
CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@@H]1CCS(=O)(=O)C1	12565642	XXCJVKKYAWTKLI-CQSZACIVSA-N	432.520	0.129	0	40	ICAB	
CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)Nc4ccccc4)CN32)CC1	15708602	VTGHVJKAEJQFNY-OTWHNJEPSA-N	428.537	0.304	0	40	ICAB	biogenic,in-vitro
CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O	25055022	SCPDMWFXIHVULR-OAQYLSRUSA-N	445.476	0.818	0	40	ICAB	
CC(C)CCNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1	34892397	WWJQJRIMVOFBAX-UHFFFAOYSA-N	443.595	0.982	0	40	ICAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)C(=O)NC1CC1	36576500	HKOCHKKZXWNZAM-NEPJUHHUSA-N	437.547	0.875	0	40	ICAB	
CCOC(=O)CCC(=O)Nc1ccc(-n2nnn(CC(=O)NCc3ccco3)c2=O)cc1	77100273	MOUSQBPULJTPHZ-UHFFFAOYSA-N	442.432	0.620	0	40	ICAB	
CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N2CCN3C(=O)N(CC)C(=O)[C@@H]3C2)C1	79024861	MIRNBXGVDIISIY-SJORKVTESA-N	427.461	0.679	0	40	ICAB	
O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)c1ccc(-n2cncn2)nn1	96097882	XXZGHNDTYWHIOM-UHFFFAOYSA-N	428.416	0.971	0	40	ICAB	
Nc1ncnc2c1ncn2[C@@H]1CN(C(=O)CCCCCNC(=O)c2cccnc2)C[C@H]1O	257332506	XXOVBJJRZUBEHI-HZPDHXFCSA-N	438.492	0.538	0	40	ICAB	
C[C@@]1(c2cccc(CNC(=O)C3CCN(c4ccc5nncn5n4)CC3)c2)NC(=O)NC1=O	1251458897	CJJWJVUVKBFQNR-QFIPXVFZSA-N	448.487	0.712	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)CC1	9292594	WMZDEFZBROWWQA-MRXNPFEDSA-N	442.520	0.314	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(C(C)=O)CC1	19821049	PKWXBKLTZBCDGA-YJBOKZPZSA-N	430.548	0.107	0	40	ICAB	
CNS(=O)(=O)c1ccc(CCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1	26181015	NRSCTDLOMWKNOC-UHFFFAOYSA-N	439.559	0.930	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[C@@H](C)O1	32895643	UGTAEXIOGNGKKY-GASCZTMLSA-N	433.552	0.151	0	40	ICAB	
CC[C@@H](C)[C@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	95983340	MWOCYLXURLKJAD-AEFFLSMTSA-N	425.551	0.823	0	40	ICAB	
COC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12	100999919	HNRJXKSXBFVSLS-PSASIEDQSA-N	428.142	0.675	0	40	ICAB	
Cc1c(C(=O)N2CCCC[C@H]2CNS(N)(=O)=O)nnn1-c1ccc2ncccc2c1	1157918104	UKMYTPQUTXIMJY-INIZCTEOSA-N	429.506	0.912	0	40	ICAB	
Cc1c(CCC(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)cnn1C	2037977942	YWZIAXJQEACKBC-VVWQDTPRSA-N	447.492	0.200	0	40	ICAB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O	8735536	HUGVCMVCUWHHFK-QGZVFWFLSA-N	428.898	0.211	0	40	ICAB	
COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC(=O)NC[C@H]3CCCO3)nc2c1	8762426	DULHAWQQASTTJJ-TZMCWYRMSA-N	435.502	0.951	0	40	ICAB	
COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)N2CCCCCC2)cc1	13682806	MGEYZUAOUNPMEC-YJBOKZPZSA-N	440.518	0.765	0	40	ICAB	
CN1CCN(C(=O)C(Sc2nc3ccccc3nc2O)C(=O)N2CCN(C)CC2)CC1	16189044	UMGXGMBYVHLMQP-UHFFFAOYSA-N	444.561	0.344	0	40	ICAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(Cc3cccc4ccccc34)CC1)c(=O)n2C	22088958	JDTGGVOSJPMSQF-UHFFFAOYSA-N	446.511	0.931	0	40	ICAB	
O=C(C[C@@H]1NC(=O)N(C[C@H](O)COc2cc(Cl)ccc2Cl)C1=O)N1CCOCC1	24991224	LOLVPYPYHGYOSK-JSGCOSHPSA-N	446.287	0.902	0	40	ICAB	
Cc1cc(COC(=O)C2CCN(C(=O)NC3CCN(S(C)(=O)=O)CC3)CC2)no1	40119836	ORRLKVKFIKVFQL-UHFFFAOYSA-N	428.511	0.872	0	40	ICAB	
COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c(C)c1	58217147	HJMDRYADKKZVEH-UHFFFAOYSA-N	439.538	0.423	0	40	ICAB	
COc1ccc(-c2ccc(=O)n(CC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)n2)cc1	61721489	XOYFSBHCTJMMOW-KRWDZBQOSA-N	446.529	0.250	0	40	ICAB	
CNC(=O)[C@@H]1CN(CC2(O)CCN(c3cccc(C)c3)CC2)CCN(S(C)(=O)=O)C1	585283943	PTAGMXYEMPPSTD-GOSISDBHSA-N	438.594	0.266	0	40	ICAB	
CCOC(=O)CNC(=O)CS(=O)(=O)c1cn(CC(=O)N(CC)CC)c2ccccc12	9519595	ICPVBRONZXJDFO-UHFFFAOYSA-N	437.518	0.963	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CN3CCSC3=O)CC2)cc1	9986263	MOWJRZJEYUHCHI-UHFFFAOYSA-N	426.520	0.680	0	40	ICAB	
CN(C(=O)c1ccccc1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	12599712	ZLUVBGHELAQKDM-OKILXGFUSA-N	428.532	0.205	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(C(N)=O)CC3)C2)c1	13566426	CFELAXJHHUBQJI-OAHLLOKOSA-N	439.534	0.828	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)[C@@H]1CCS(=O)(=O)C1	16695340	HBPVOPCEKIEUOW-RHSMWYFYSA-N	432.502	0.666	0	40	ICAB	
Cc1cccc(C)c1OCc1nnc(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)n1N	21629167	WRHXSRSVYXSPIG-KBPBESRZSA-N	439.563	0.972	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCCN1CCOCC1)n2CCCOc1ccccc1	23109746	MCXIMPQGURBTMY-UHFFFAOYSA-N	428.493	0.637	0	40	ICAB	
COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)ccc1O	38992159	RSHRXECKTMWGSX-MIUGBVLSSA-N	446.408	0.353	0	40	ICAB	biogenic
CCOC(=O)c1cn([C@H](CC(=O)Nc2cc(OC)cc(OC)c2)C(=O)NCCOC)nn1	95471808	WAZRJPIPTXBUDG-QGZVFWFLSA-N	449.464	0.805	0	40	ICAB	
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)C(C)(C)NC(=O)c3cccc(F)c3)[C@H]2O)CC1	257206458	BDNLJJXNTYINSN-VAMGGRTRSA-N	448.539	0.896	0	40	ICAB	
CCn1cc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c(C)n1	2037977835	OAGKEEGXTUANNI-TXCZRRACSA-N	433.465	0.364	0	40	ICAB	
CC(C)(C)OC(=O)[C@@H]([C@@H]1N[C@@H]2C(=O)OC[C@]2(CO)S1)N1C(=O)c2ccccc2C1=O	1762040	XDCXPDSNWHWDTG-AVUKIGBWSA-N	434.470	0.312	0	40	ICAB	
Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2CCCc2ccccc2)n(C)c1=O	2201160	XYMXFWACOPWRFP-UHFFFAOYSA-N	438.532	0.764	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCOCC2)c(C)c1N(C)S(C)(=O)=O	8754074	PGTRKRAZTUSCQE-UHFFFAOYSA-N	433.552	0.226	0	40	ICAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c1	29519641	IJLHAISTMWLZAL-UHFFFAOYSA-N	445.501	0.915	0	40	ICAB	
CNC(=O)[C@H]1CN(C(=O)c2ccnc(N3CCN(C)CC3)c2)CCN1Cc1ccccc1	257291165	QFYHXZVWDYFJFQ-OAQYLSRUSA-N	436.560	0.906	0	40	ICAB	
Cc1nnc2ccc(N3CC(N(C)C(=O)c4cnc(O)n(-c5ccccc5)c4=O)C3)nn12	1565523161	HEZFQCGPDMHBQE-UHFFFAOYSA-N	432.444	0.645	0	40	ICAB	
C[C@H](C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)c2ccccc2C1=O	3281520	NNIVXPYDTVIMCP-CQSZACIVSA-N	439.424	0.792	0	40	ICAB	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)[C@H](C)O)CC1	4073437	GLVCIOVUDRIFHG-QEJZJMRPSA-N	429.514	0.725	0	40	ICAB	biogenic
O=P(O)(O)O[C@@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O	5665364	PHEHFLWZXFWCCY-KOZAUXTDSA-N	441.312	0.264	0	40	ICAB	
NC(=O)C1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)CC1	9519405	VBOUMJDWWRIMET-UHFFFAOYSA-N	426.473	0.407	0	40	ICAB	
CCCn1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc2c(=O)n(C)c(=O)n(C)c21	11845318	JRXFDGHQOYGSEJ-UHFFFAOYSA-N	447.517	0.069	0	40	ICAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2F)CC(=O)N3)CC1	12322670	GLQHVSYHAJQXMF-LLVKDONJSA-N	428.424	0.675	0	40	ICAB	
NC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12780407	DYNDPHFCEXLMKF-XLIONFOSSA-N	438.484	0.777	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ncccn2)CC1	13113133	LUFFYAUAQOTMCP-UHFFFAOYSA-N	431.518	0.768	0	40	ICAB	
COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC(C(N)=O)CC3)=C2)c1	15673512	WLDYXGRURAZGJL-UHFFFAOYSA-N	436.490	0.291	0	40	ICAB	
Cc1ccc2c(c1)C(=O)N[C@@]1(CCC(=O)N(CC(=O)NCCN3CCCC3=O)CC1)O2	19218824	UTRUVMJJYBPEKL-QFIPXVFZSA-N	428.489	0.565	0	40	ICAB	
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1cccs1	20465354	AMJOKMRRAJOIKL-LCLWPZTBSA-N	435.521	0.928	0	40	ICAB	biogenic,in-vitro
COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)c1ccc(CCNS(C)(=O)=O)s1	21762190	HBTRIYUSOWVHMX-ZDUSSCGKSA-N	434.536	0.701	0	40	ICAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NC(C)C)nc12	48988922	AGLCSEHAGLUUPB-CQSZACIVSA-N	428.493	0.640	0	40	ICAB	
COC(=O)[C@]1(NC(=O)c2ccccc2)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	247848903	QKUUEGXOHJZDGX-MIALQEHNSA-N	437.401	0.111	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)CCN)CC2)OC[C@@H]1n1cc(Br)c(O)nc1=O	257242173	IBKHDJQUFCEPDC-LRDDRELGSA-N	445.314	0.134	0	40	ICAB	
COc1cc(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)ccc1O	257535154	RSHRXECKTMWGSX-OCVXTVMPSA-N	446.408	0.353	0	40	ICAB	biogenic,in-vitro
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c2=O)cc1	1565353	LFEUICHQZGNOHD-CNPJFBIHSA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
CCN(C(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O)[C@H]1CCS(=O)(=O)C1	9253789	XLYRVKLSSRLOMR-SGTLLEGYSA-N	429.445	0.767	0	40	ICAB	
COc1ccc(-n2nnc3c(=O)n(CC(=O)N4C[C@@H](C)O[C@H](C)C4)cnc32)cc1OC	9517842	HHCCXEVMLSBJLO-CHWSQXEVSA-N	428.449	0.630	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)c1	9519515	SDCMLFCNKNFAPQ-LJQANCHMSA-N	446.529	0.868	0	40	ICAB	
O=C(NC1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1)c1ccccc1	12728811	KPSIQXLYSCPRCZ-QGZVFWFLSA-N	446.529	0.573	0	40	ICAB	
COCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1	13513648	SLPNEAJWQYCQER-CQSZACIVSA-N	433.552	0.100	0	40	ICAB	
O=C(CN1CCN(c2ncccn2)CC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13561953	MCTUMCYQGBGCMO-UHFFFAOYSA-N	446.533	0.258	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12	34933704	MYXNWGACZJSMBT-RXLLHPONSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCN(C(=O)C4CC4)CC3)CC2)cc1C	59374011	JCQQQOSKBOOLKR-UHFFFAOYSA-N	448.589	0.691	0	40	ICAB	
CCc1c(C)nc2n(c1=O)C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2	90609787	DESOYNJCAKICSN-AWEZNQCLSA-N	436.559	0.842	0	40	ICAB	
O=C(O)/C=C/c1ccc(C(NC(=O)N2C(=O)C=CC2=O)NC(=O)N2C(=O)C=CC2=O)cc1	1703871	OVZMKHXEUABRLA-XCVCLJGOSA-N	438.352	0.052	0	40	ICAB	
O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1	9730433	LCLZROTWKVMKOV-HNNXBMFYSA-N	449.451	0.991	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCc2nnc3ccccn23)cc1C	9781059	POQPMLNOKDNLQS-UHFFFAOYSA-N	430.490	0.057	0	40	ICAB	
Cc1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)no1	11997641	QIKGNKPCBRBHIQ-NSHDSACASA-N	442.475	0.355	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1	13630108	XQMVVNGNNDBLDB-RYUDHWBXSA-N	444.560	0.395	0	40	ICAB	
COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1C(=O)CCc1ccccc1	39560183	NFKBMTWXVZVNGD-MIUGBVLSSA-N	434.441	0.395	0	40	ICAB	biogenic,in-vitro
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CCCO)n(C)c1=O	57105701	MSAYRXJUSSUIPA-UHFFFAOYSA-N	430.484	0.277	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNC2CCN(Cc3cccnc3)CC2)C1	585291250	MFVPQRFGHXAXCQ-YADHBBJMSA-N	446.573	0.432	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1ccccc1	2332242060	BKLNNNSYDPNURV-FHWLQOOXSA-N	431.537	0.311	0	40	ICAB	
COC1CN(C[C@H]2COC3(CN(C(=O)C4(c5ccc(F)cc5)CC4)C3)CS2(=O)=O)C1	2332243218	SJJDXFOBIQXCBP-SFHVURJKSA-N	438.521	0.583	0	40	ICAB	
Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3325052	QMAYKGGNVJPGLD-OAHLLOKOSA-N	444.488	0.545	0	40	ICAB	
Cc1ccc(C)c(-c2[nH]c3c(c2-c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c(=O)n3C)c1	8991796	RAGAJWXHAPVVSM-UHFFFAOYSA-N	436.472	0.496	0	40	ICAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnnn1-c1ccc(O)cc1)C2=O	9253296	RROVXHKXNWNADT-UHFFFAOYSA-N	431.478	0.992	0	40	ICAB	
Cc1cccc(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)c1	9292547	CGGDKBWWVHAXFU-OAHLLOKOSA-N	429.477	0.019	0	40	ICAB	
COC(=O)C1CCN(S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)CC1	11904763	VIJFQKHWCOZXQX-UHFFFAOYSA-N	444.531	0.944	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1	13060668	HEHYCXUWYIGNRM-UHFFFAOYSA-N	430.530	0.451	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)Cn2c(=O)oc3ccccc32)c(=O)[nH]c1=O	14624433	VRTSUKMJZQNAGY-UHFFFAOYSA-N	431.449	0.506	0	40	ICAB	
Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1CCN1CCNCC1	20816635	AXUMQEMXLKCQGJ-UHFFFAOYSA-N	439.495	0.550	0	40	ICAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)CC1	22311095	UKAGFTGDQVVBQN-UHFFFAOYSA-N	444.579	0.233	0	40	ICAB	
NC(=O)c1ccc(NC(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)cc1	32616549	UWLHKRGNBJBGKP-UHFFFAOYSA-N	430.424	0.691	0	40	ICAB	
NC(=O)N1c2ccccc2C[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc21	35644054	CMBFCYCIYDPVRG-ARHBBURHSA-N	430.413	0.409	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)CCNC(=O)Nc2cccc(Cn3cccnc3=O)c2)C[C@@H](C)O1	48325015	LCXGNEVXXYBLCO-HZPDHXFCSA-N	449.533	0.852	0	40	ICAB	
COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)C2=O)c1	102832170	XZUKMTMPQNVKKB-PONJGIIJSA-N	440.456	0.835	0	40	ICAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	219015337	VGYVCJMWYQOBCT-HDICACEKSA-N	431.514	0.861	0	40	ICAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222895799	YNJVMDCGNKKBFG-HNNXBMFYSA-N	431.530	0.977	0	40	ICAB	
CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)c1c[nH]c2ccccc12	231533611	RCGWMDKQQCLMSA-JSGCOSHPSA-N	436.490	0.625	0	40	ICAB	
CNCCOc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O	257344560	ZXUNYZXGUTVORB-ROUUACIJSA-N	429.473	0.188	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(S(=O)(=O)N5CCOCC5)C[C@H]4C3)ncn2)n1	585614780	IRHXBVKUYUJLBP-IAGOWNOFSA-N	433.538	0.224	0	40	ICAB	
CCCn1c(N)c(C(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)c(=O)n(C)c1=O	8922431	GGHVKCGGKRFHAP-CQSZACIVSA-N	446.485	0.768	0	40	ICAB	
CCc1ccc(OC[C@@H](O)Cn2c(SC[C@H](C)O)nc3c2c(=O)[nH]c(=O)n3C)cc1	8934463	CGKSMTXQAXNVHM-JSGCOSHPSA-N	434.518	0.899	0	40	ICAB	
CCCCn1c(N)c(N(C(=O)CSc2nc(N)cc(N)n2)C2CCCC2)c(=O)[nH]c1=O	12545655	RECPNPQUUUAARP-UHFFFAOYSA-N	448.553	0.941	0	40	ICAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	15959431	JVRBFWIIQRJPPY-BKJGLDIHSA-N	448.479	0.800	0	40	ICAB	biogenic
Cc1ccc(N2C(=O)N(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)C(=O)[C@@H]2C)cc1	32722813	OPXHTVGIANUYLL-SFHVURJKSA-N	441.532	0.919	0	40	ICAB	
CN(CC(=O)Nc1nnc(SCC(=O)NCc2ccc(F)cc2)s1)S(C)(=O)=O	48984831	CHOLGXXOQHAINX-UHFFFAOYSA-N	447.539	0.916	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(c3nc(-c4ccc[nH]c4=O)no3)C2)cc1	77099630	BDJSMUQPVMJWQH-UHFFFAOYSA-N	429.458	0.915	0	40	ICAB	
NC(=O)Cn1nnn(-c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)c1=O	77100179	QQQBDDKOTMKPJI-GFCCVEGCSA-N	439.407	0.045	0	40	ICAB	
C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	95961511	ONFQQEFHJHLUHD-CHWSQXEVSA-N	440.591	0.467	0	40	ICAB	
COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	169685335	FXCFMWKATNVYPA-VCAMNPENSA-N	429.381	0.739	0	40	ICAB	
COC(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H]2CCN(c3ccc4nncn4n3)C2)c1	575414561	XGBFCZTWBABVJH-CYBMUJFWSA-N	432.462	0.477	0	40	ICAB	
C[C@]1(O)COC2(CCN(C(=O)c3cccc(CN)c3)CC2)C[C@@H]1n1ccc(O)nc1=O	2037792078	GCKFOAKWKUBOQT-UWJYYQICSA-N	428.489	0.795	0	40	ICAB	
O=C1CSC(NC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)NC3=NC(=O)CS3)C2)=N1	3359274	QOWHGGQTCZRZRC-NXEZZACHSA-N	426.524	0.650	0	40	ICAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)C1=O	9739369	XSZKYFMFKMQXLZ-FQEVSTJZSA-N	427.461	0.826	0	40	ICAB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(CC(=O)NC3CC3)CC2)C1=O	14135571	FKACLDNZLIFIEA-HSZRJFAPSA-N	441.532	0.353	0	40	ICAB	
NC(=O)c1cc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc(C(N)=O)c1	22987108	SIFNKVWBROZDDF-UHFFFAOYSA-N	444.245	0.996	0	40	ICAB	
C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N(C)Cc1ccccc1	23042853	WTZBYZNCPNEMOW-ZBFHGGJFSA-N	435.502	0.742	0	40	ICAB	
Cn1cc([C@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(C(=O)O)cc21	36359538	NPDDGZVNJAQQKZ-RDTXWAMCSA-N	435.502	0.807	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)cc1	49390744	MDRGOMHBWLATLM-UHFFFAOYSA-N	446.485	0.664	0	40	ICAB	
CCc1nc2ccccc2n1CCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1	257324634	WPOJMMGLADIVBU-GJZGRUSLSA-N	435.492	0.737	0	40	ICAB	
COCCOc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3cscn3)C2)ccc1OC	585270623	NRKZZYFKKLMKKJ-QUCCMNQESA-N	437.518	0.515	0	40	ICAB	
O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NC(=O)NCc1ccco1	2625729	CCSMGCWFYQYUCL-CYBMUJFWSA-N	443.412	0.973	0	40	ICAB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1	8745400	JDOTYHDJFOCRJD-BZNIZROVSA-N	432.445	0.566	0	40	ICAB	
CCNC(=S)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1	8775362	LIEZNCVWAMVHHC-UHFFFAOYSA-N	441.561	0.498	0	40	ICAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)CC1	13682869	FRIAJFFICFYJBF-CYBMUJFWSA-N	429.520	0.160	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(NC(=O)c3cnccn3)n2)cc1	36657934	BLCFAHOMAIAHKK-UHFFFAOYSA-N	446.514	0.734	0	40	ICAB	
Cc1ccccc1OC[C@H](O)Cn1c(SCCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C	2275338	INUPMHUUOBCEPR-GFCCVEGCSA-N	434.474	0.738	0	40	ICAB	
CCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O	8627123	OHCZHORTUUWOHU-YUVXSKOASA-N	433.549	0.767	0	40	ICAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)O)C(C)C)cc1	8762004	IWMSZVRUSOTVJA-HUUCEWRRSA-N	427.527	0.131	0	40	ICAB	biogenic
CC(C)[C@@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)N[C@H](C)C(=O)O	8817423	DRZJBMUBFNUJCT-FREDZAMBSA-N	444.481	0.113	0	40	ICAB	biogenic
Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCCN(C)C	9749703	APBOSWMEMLMUST-QGZVFWFLSA-N	442.557	0.861	0	40	ICAB	
C[C@@H](C(=O)N1CCC(C(N)=O)CC1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	12085948	ZEJFCODPQKBVPX-FPTDNZKUSA-N	428.489	0.630	0	40	ICAB	
COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N[C@@H]3CCS(=O)(=O)C3)cs2)cc1	12321877	BEHPWGMZOOYJRQ-LLVKDONJSA-N	445.544	0.798	0	40	ICAB	
O=C(N[C@@H](C(=O)N1CCCC1)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	40146361	DQKYVWKUUORMQQ-QFBILLFUSA-N	446.529	0.632	0	40	ICAB	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	101892141	NNMYNCLUVOHUKM-BMGDILEWSA-N	447.513	0.986	0	40	ICAB	
CN(C)c1cc(N2CC[C@@](O)(CNCc3ccc(OCCOCCO)cc3)C2)ncn1	257265955	MAZWCYRCXJDMLO-JOCHJYFZSA-N	431.537	0.661	0	40	ICAB	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](NC(=S)SCc2ccccc2)[C@H]1O	4822986	AEYRIHZIRFACRE-LGIULTMTSA-N	432.531	0.836	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)n(C)c1=O	8826077	ZHXKORAHDXJGCD-UHFFFAOYSA-N	430.808	0.881	0	40	ICAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	9495398	WLPQYUJXERYAGZ-JTQLQIEISA-N	430.852	0.851	0	40	ICAB	
C[C@H](Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)C(=O)N1CCNC1=O	9726902	IDYGKUDSQMPBND-NSHDSACASA-N	440.503	0.881	0	40	ICAB	
Cn1cnc2c1c(=O)n(CCCOC(=O)C1=NN(c3ccccc3)C(=O)CC1)c(=O)n2C	9791183	HDFIQRBTERGZDC-UHFFFAOYSA-N	438.444	0.550	0	40	ICAB	
CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N[C@@H](C)C(=O)O	12882324	YMHUCMAAVNQRAK-LXIYXOSZSA-N	433.461	0.541	0	40	ICAB	biogenic
Cc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCN(CC(=O)NC3CC3)CC2)c(C)c1	14021385	LPXCAFXEBQFRDU-UHFFFAOYSA-N	436.578	0.703	0	40	ICAB	
COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)NCc3ccncc3)c(=O)c2cc1OC	20763410	WLOAYMBCGDKUQK-ZDUSSCGKSA-N	425.445	0.630	0	40	ICAB	biogenic
O=C(CNc1ccc(-n2cnnn2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	24983257	PLJUTLSQBUJHFL-UHFFFAOYSA-N	443.489	0.734	0	40	ICAB	
Cc1c(NC(=O)CCCC[C@@H]2[C@H]3NC(=O)N[C@@H]3CS2(=O)=O)cccc1-n1cnnn1	32855698	YSHCKOWTRUSANY-UNEWFSDZSA-N	433.494	0.317	0	40	ICAB	
CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NC2CCN(c4nc(C)c(C)c(=O)[nH]4)CC2)[C@@H]3C1=O	36718910	GFNSCLYFTCNYQQ-MPWIWIEXSA-N	427.505	0.274	0	40	ICAB	
CC(=O)N1CCN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2cc(Cl)ccc2N3)CC1	72325969	HGGSRXOMGNJGEH-OAQYLSRUSA-N	447.923	0.895	0	40	ICAB	
O=C([C@@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(c2cc(-n3cncn3)ncn2)CC1	206907062	UOKNMJBZGQKRTQ-OAHLLOKOSA-N	436.451	0.898	0	40	ICAB	
COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCC(=O)NC[C@H]3CCCO3)nc2c1	8762423	DULHAWQQASTTJJ-GXTWGEPZSA-N	435.502	0.951	0	40	ICAB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O	9712986	HJWNDIIAZXZVEJ-PBAKHKOTSA-N	446.529	0.852	0	40	ICAB	
O=C(NCc1ccco1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F	12140262	RJWVWPQJQBHBQW-INIZCTEOSA-N	443.428	0.728	0	40	ICAB	
O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12529067	HQAOZRYJJRPWSJ-UHFFFAOYSA-N	445.545	0.863	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12	15957804	ORJBKMZAFHXCPU-WBRFWCBQSA-N	434.408	0.216	0	40	ICAB	biogenic
COc1ccc(S(=O)(=O)N2CCN(Cc3ccnc(N4CCOCC4)n3)CC2)cc1	19557131	SYMREUJXIYOHNH-UHFFFAOYSA-N	433.534	0.828	0	40	ICAB	
CON(C)S(=O)(=O)c1cccc(C(=O)N2CC[C@H](OCCN3CCOCC3)C2)c1	83867936	RAZUMDXWOXDHGX-KRWDZBQOSA-N	427.523	0.432	0	40	ICAB	
CC(=O)OC[C@H]1O[C@H](OBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	97439041	JTFAKPNGYYKSTO-MBJXGIAVSA-N	427.200	0.396	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)CCCC(=O)O)CC2)OC[C@@H]1n1cc(F)c(O)nc1=O	257304640	SMMBRTGXLUPAAC-UGSOOPFHSA-N	427.429	0.417	0	40	ICAB	
Cc1nnc(N2C[C@@H](F)C[C@H]2CN(C)C(=O)N[C@H]2CCC[C@@H]2CNS(C)(=O)=O)o1	508654398	AFPRAJRJCNNGEI-QPSCCSFWSA-N	432.522	0.654	0	40	ICAB	
CN1CCC2(CCCCN(C(=O)C3CCOCC3)CC[C@H](O)[C@H](O)COC2=O)CC1	643578916	LSHVOUXNLVAWRZ-RBUKOAKNSA-N	426.554	0.793	0	40	ICAB	
CNCCOc1cc(Cl)ccc1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C	2037879834	SICWFEOSOGBWIE-RLCCDNCMSA-N	429.901	0.643	0	40	ICAB	
CN(CC(=O)OCC(=O)NC(=O)c1cccn1C)S(=O)(=O)c1ccc(Cl)cc1	3411799	FUJBHNHZYCWDEN-UHFFFAOYSA-N	427.866	0.799	0	40	ICAB	
CCc1cccc(OC[C@H](O)Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1	10385090	HSJUWHYPURTQCU-UKRRQHHQSA-N	431.493	0.229	0	40	ICAB	
CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(OC)cc1	12650774	GZPMBBBWNYQUBG-UHFFFAOYSA-N	427.504	0.992	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2nc([C@H]3CCCN(C4CCOCC4)C3)nc(O)c2C1	19583761	YDSZUARSIWUSOJ-AWEZNQCLSA-N	425.555	0.705	0	40	ICAB	
O=C1CN(C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)CCN1	24973955	ITMPGXJMDNOFDM-OAHLLOKOSA-N	429.502	0.681	0	40	ICAB	
COc1cccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c1OC	32818397	OUEXSAPAPHALJL-GJZGRUSLSA-N	427.523	0.816	0	40	ICAB	
O=C(Cc1ccccc1)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)CC1	40106795	SOKITBYNQVRPNV-UHFFFAOYSA-N	447.513	0.828	0	40	ICAB	
CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc13	306122761	YQAUTKINOXBFCA-FXEHZNSWSA-N	433.501	0.646	0	40	ICAB	
CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCCO	6661608	PKRYIFGUTSGQHU-SFHVURJKSA-N	425.551	0.727	0	40	ICAB	
COCCN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(CCOC)c(=O)n1C	9707566	OROBGCWYZRPTAG-UHFFFAOYSA-N	430.440	0.553	0	40	ICAB	
CCN(CC)CCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1	9806497	RXHBCJWRFUAHPE-INIZCTEOSA-N	440.566	0.423	0	40	ICAB	
O=S1(=O)C[C@H](N2CCN(c3ccccn3)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1	13371571	DGADJCQBIGVRQV-ROUUACIJSA-N	439.534	0.982	0	40	ICAB	
COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)NCCN3CCOCC3)=C2)c1	20219956	SMPHYDLQSDPIMW-UHFFFAOYSA-N	438.506	0.015	0	40	ICAB	
CCCNC(=O)CSc1nnc(S[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)s1	22094174	PTWPUSICPBTOEA-VHSXEESVSA-N	438.622	0.940	0	40	ICAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(C(=O)C2CC2)CC1	24987999	OWWDDHHLPNTMTB-AWEZNQCLSA-N	437.518	0.596	0	40	ICAB	
Cc1ccc(N2C(=O)N(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)C(=O)[C@H]2C)cc1	32722815	OPXHTVGIANUYLL-GOSISDBHSA-N	441.532	0.919	0	40	ICAB	
CCOC(=O)CNC(=O)C1CCN(C(=O)[C@@H](c2ccccc2)N2CCN(C)CC2)CC1	84793490	QWBMZADVIAUQAO-OAQYLSRUSA-N	430.549	0.893	0	40	ICAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN3C[C@@H](O)[C@H](Oc4cccc(C(=O)O)c4)C3)ccc21	257268359	MLJCNCIYXQNNMJ-RTBURBONSA-N	440.456	0.638	0	40	ICAB	
COc1cc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)ccc1O	257535155	RSHRXECKTMWGSX-TXZRGUEPSA-N	446.408	0.353	0	40	ICAB	biogenic,in-vitro
O=C(COc1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	9549135	FUDSHYUNFWZWLN-UHFFFAOYSA-N	446.464	0.713	0	40	ICAB	
NC(=O)c1cc(C2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)n[nH]1	225559460	SGDBVPDTLZFSAM-UHFFFAOYSA-N	447.517	0.549	0	40	ICAB	
COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5cccnc5)C[C@@H]4C3)ncnc21	1888930423	FQTFSWDSWVICQU-GJZGRUSLSA-N	429.506	0.625	0	40	ICAB	
COCCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@@]12C(=O)Nc1ccccc12	1784246	LFOXYGOHYUCZKB-OAQYLSRUSA-N	446.412	0.257	0	40	ICAB	
CCOC(=O)c1c(C)oc2nc(Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)nc(N)c12	9130799	JLMQSODUIRYBAB-UHFFFAOYSA-N	447.839	0.739	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n(C)c1=O	9865894	LXUUXTNBCGXDEB-AWEZNQCLSA-N	425.445	0.569	0	40	ICAB	
CCOC(=O)CCC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCc1ccccc1	12137580	NBDXVFMLIVOZIR-MRXNPFEDSA-N	449.529	0.707	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)no1	13004813	HRWLHWSWYQKUEZ-UHFFFAOYSA-N	442.519	0.332	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2C(=O)NCc2ccco2)n(C)c1=O	32745124	UHELUCCEOIDLIH-UHFFFAOYSA-N	436.428	0.595	0	40	ICAB	
Cc1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2C[C@H](O)C[C@@H]2C(N)=O)c(C)cc1Cl	37193377	LRFYSQDZWFMACL-BPLDGKMQSA-N	429.926	0.557	0	40	ICAB	
COc1cccc(C[C@H](C(=O)N2CCC(C(=O)N3CCOCC3)CC2)n2nnnc2C)c1	48366470	XRDNMGHSLFWUQS-HXUWFJFHSA-N	442.520	0.871	0	40	ICAB	
CCOC(=O)C1(NC(=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccccc2C1	89978221	RFKKEKGGXSWASY-UHFFFAOYSA-N	431.470	0.489	0	40	ICAB	
COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5cccnc5)C[C@H]4C3)ncnc21	1888930422	FQTFSWDSWVICQU-GASCZTMLSA-N	429.506	0.625	0	40	ICAB	
COCCNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6904907	GTKOPSGBHCKDTK-UHFFFAOYSA-N	437.478	0.251	0	40	ICAB	
O=C(O)CC[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)O	8791366	YAPUJMNJZGCXMI-IRXDYDNUSA-N	431.489	0.733	0	40	ICAB	biogenic
COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1	20483482	TWMAVFJTIZIKFR-HNNXBMFYSA-N	426.539	0.910	0	40	ICAB	
Cc1cccc(C)c1OCc1nnc(S[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)n1N	21629151	WRHXSRSVYXSPIG-UONOGXRCSA-N	439.563	0.972	0	40	ICAB	
COCCNC(=O)CN(C)S(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O	40156725	SYMLPUCANJUIFX-UHFFFAOYSA-N	448.339	0.741	0	40	ICAB	
COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cc1	48324623	FTHBNJXYIKBOJP-KRWDZBQOSA-N	437.456	0.884	0	40	ICAB	
CN1CCN(S(C)(=O)=O)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn12	306126714	FDBDYEZARAYBAP-SFHVURJKSA-N	442.545	0.950	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccc2Cl)C1	8680461	HRVHEMZOTSRPGU-CYBMUJFWSA-N	440.909	0.742	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)N1CCC2(CC1)OCCO2	12029546	DGVXIXHSNQVOGV-INIZCTEOSA-N	429.516	0.627	0	40	ICAB	
CCN1CCN(CCCNS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1	32916510	WPEWOVIQJXZYSS-UHFFFAOYSA-N	430.596	0.433	0	40	ICAB	
C[C@@H](OC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	32945264	CPPXZEQYRMRNDU-DFBGVHRSSA-N	437.474	0.379	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)[nH]nc2-3)cc1	38670598	DTIAORBDJNPXAA-AWEZNQCLSA-N	445.501	0.475	0	40	ICAB	
Cc1ccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1S(=O)(=O)N1CCOCC1	101917917	PQEQFQPETLMMQL-IRXDYDNUSA-N	447.513	0.906	0	40	ICAB	
CS(=O)(=O)c1ccc(OC[C@]2(CNC(=O)C3CCOCC3)C[C@H](O)[C@H](O)C2)cc1	107430454	WXNUBMAEZWHNLV-RUYXUALKSA-N	427.519	0.514	0	40	ICAB	biogenic,in-vitro
Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CC(=O)Nc2ccc(C(C)(C)C)cc2)c1=O	108364883	YXRDFUKRYPQRFW-SCTDSRPQSA-N	431.489	0.895	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(C(=O)[C@@H]5CCCO5)CC4)C3)ncn2)n1	390827614	ZTWCBLIWSHYPRZ-SFHVURJKSA-N	439.520	0.565	0	40	ICAB	
O=C1c2cccnc2C(=O)N1CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2	390832221	YBYVAZWOLIYQSG-UHFFFAOYSA-N	426.454	0.491	0	40	ICAB	
O=C(NCCc1ccco1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	9577277	PMJGARHJVZGOTB-QGZVFWFLSA-N	439.465	0.631	0	40	ICAB	
CC(=O)c1ccc(NC(=O)Cn2nc([C@@H]3CCCN(S(C)(=O)=O)C3)n(C)c2=O)cc1	23141232	KBFLYELKQNRYLV-OAHLLOKOSA-N	435.506	0.562	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1CC(=O)N1CCOCC1	35176680	ODALZYQKYRWGQL-JASSCNTNSA-N	436.917	0.594	0	40	ICAB	
CC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)CN3CCOCC3)nc(N(C)C)c2C1	72372335	RXBSRTDZDKGHEI-LJQANCHMSA-N	430.553	0.833	0	40	ICAB	
CC(C)c1nc2ccccc2n1CC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1	257298397	RLLKTLIBHOKXTN-GJZGRUSLSA-N	435.492	0.908	0	40	ICAB	
COc1ccc(S(=O)(=O)N(CCCC(=O)O)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575425364	DPOZLQGIBACZRX-ZDUSSCGKSA-N	448.519	0.696	0	40	ICAB	
O=C(Cn1cnc(C2CC2)cc1=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O	585147701	SHKIPDUYVXTHDP-UHFFFAOYSA-N	429.502	0.971	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC(C)C)cc1C	3027737	NDYSKQDMLUMEBD-KRWDZBQOSA-N	427.523	0.629	0	40	ICAB	
O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc4c(c3)OCO4)CO[C@H]12)c1ccco1	4259752	XGDLGGWJAIWVLK-IYVPYFHTSA-N	427.373	0.924	0	40	ICAB	biogenic,in-vitro
CCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1	9972909	QJGCXBXQANMFFF-GFCCVEGCSA-N	439.490	0.481	0	40	ICAB	
COc1ccc(CCNC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1OC	10166197	GXOKYNJQEFFVFY-UHFFFAOYSA-N	447.517	0.439	0	40	ICAB	
COc1ccc(Cn2c(-n3nc(C)cc3C)nc3c2c(=O)n(CC(N)=O)c(=O)n3C)cc1	11613334	LXDSWQZKKWCJAP-UHFFFAOYSA-N	437.460	0.241	0	40	ICAB	
CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2cc(C)ccc2OC)c1=O	12769095	HHZAPPIYBCLHIQ-UHFFFAOYSA-N	431.493	0.795	0	40	ICAB	
Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1	16249185	FBKFUZFIUAJHOW-UHFFFAOYSA-N	446.510	0.667	0	40	ICAB	
Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCCN2CCOCC2)c2ccco2)cc1	17043117	QGURQVUFIJTEJL-IBGZPJMESA-N	449.529	0.668	0	40	ICAB	
CN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)c4ccnn4C)CC3)n2)CC1	19289096	PQCIEZVLKCBHJF-UHFFFAOYSA-N	447.565	0.385	0	40	ICAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccco1	24601951	VHXMZUIKQMLSFR-OALUTQOASA-N	445.541	0.952	0	40	ICAB	
O=C(Cn1cnc2c(ncn2[C@@H]2CCS(=O)(=O)C2)c1=O)NCc1ccccc1Cl	41104925	USFBFRQXIVMCTH-CYBMUJFWSA-N	435.893	0.922	0	40	ICAB	
C[C@@H](NC(=O)COc1ccccc1F)C(=O)N1CCC[C@@H](C(=O)CS(C)(=O)=O)C1	57775002	RANJLYOPOBHAJF-ZIAGYGMSSA-N	428.482	0.562	0	40	ICAB	
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)c1OC	12875154	JATVUJIRDDRKSB-ONEGZZNKSA-N	439.446	0.164	0	40	ICAB	
COc1ccc(C)cc1CN1CCN(CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)CC1	23256909	QGJZYQIPUXBEDG-KRWDZBQOSA-N	438.550	0.434	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1	3351758	BYYICXJSCUYMRN-OAHLLOKOSA-N	431.470	0.864	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1	16188248	JVOLLCROBKLOHK-UHFFFAOYSA-N	443.503	0.610	0	40	ICAB	
CC(C)c1ccc(CN2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	22919589	PLPJQQAXFAXKLW-IBGZPJMESA-N	436.578	0.941	0	40	ICAB	
COc1ccc(OCCN2CCN([C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	22932875	FDAZUWFVGOCJAX-ZWKOTPCHSA-N	439.578	0.726	0	40	ICAB	
COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]32)cc1	245241507	GVNBVISBJAHKSD-GVXVVHGQSA-N	434.451	0.899	0	40	ICAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1	260511678	RFTGQQFTKWPBJY-KRWDZBQOSA-N	443.591	0.890	0	40	ICAB	
COCCC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1	643913291	PKQUMHCPZZGDNP-KCZVDYSFSA-N	446.585	0.664	0	40	ICAB	
Cn1ccc(C(=O)N2CCC(c3nc(N4CCOCC4)ncc3S(C)(=O)=O)CC2)n1	12156444	BEZJYGMWEFGFDL-UHFFFAOYSA-N	434.522	0.470	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)n(C)c1=O	12573035	NEQPGEKWBQTDSA-UHFFFAOYSA-N	440.441	0.925	0	40	ICAB	
COc1cccc(CNC(=O)Cn2c(Br)nc3c(=O)n(C)c(=O)n(C)c32)c1	14245190	UKQDIOHZZSSAIX-UHFFFAOYSA-N	436.266	0.521	0	40	ICAB	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccco1	24601948	VHXMZUIKQMLSFR-RTBURBONSA-N	445.541	0.952	0	40	ICAB	
CCCCc1noc(CN2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)n1	24843079	PHTOCMORHDHOFE-UHFFFAOYSA-N	443.551	0.566	0	40	ICAB	
COC(=O)c1cc(NC(=O)CN2CCN(CC(=O)NCC(C)C)CC2)cc(C(=O)OC)c1	27552723	PZZYWRKTOYSPAL-UHFFFAOYSA-N	448.520	0.588	0	40	ICAB	
CC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)[C@H](C(=O)N(C)C)C1	257306370	SUAODIRBMMFHIP-SFHVURJKSA-N	438.550	0.017	0	40	ICAB	
Cn1ccc(C(=O)N2C[C@H]3[C@@H](C2)Oc2ncccc2S(=O)(=O)N3Cc2ccccn2)n1	306135216	OLCUERFXHQPKRE-DLBZAZTESA-N	440.485	0.687	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]12	504314278	DYYMBFGBSZKVJN-CDSYHYPYSA-N	432.480	0.915	0	40	ICAB	biogenic
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1OC[C@@H](C)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2037879746	NNURWGUFNGFQEN-XYPYXGAPSA-N	429.901	0.771	0	40	ICAB	
CC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1	3207387	KCLBAPUJGWMYQM-UHFFFAOYSA-N	437.547	0.783	0	40	ICAB	
O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1	17981906	FBRYZJJSSNHJMO-SFHVURJKSA-N	431.470	0.627	0	40	ICAB	
CCOc1ccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1	20533492	QIIZVDQWFVRDHQ-UHFFFAOYSA-N	440.504	0.779	0	40	ICAB	
O=C(Nc1ccc(-n2nnn(CC(=O)N3CCOCC3)c2=O)cc1)c1c(F)cccc1F	77100252	JHDRLNQYEDCXRC-UHFFFAOYSA-N	444.398	0.818	0	40	ICAB	
CNC(=O)CN1Cc2c(C(=O)NCc3ccccn3)ncn2-c2ccccc2S1(=O)=O	96147501	COSVOUQBHKLCTO-UHFFFAOYSA-N	440.485	0.448	0	40	ICAB	
C[C@@]1(O)CC2(CCN(C(=O)[C@H]3CCCNC3)CC2)OC[C@H]1n1cnc2c(N)ncnc21	585285511	KHGGCFXRASCPGO-BXTJHSDWSA-N	429.525	0.482	0	40	ICAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643554997	GBZSIJYAMBCEBT-ROUUACIJSA-N	439.468	0.838	0	40	ICAB	
CN(CC(=O)NCc1ccco1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	9222664	PFMSCYPQUXOVBX-UHFFFAOYSA-N	439.465	0.828	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)CC1	9453719	AKAFEEZHUCHRQB-JKSUJKDBSA-N	446.504	0.854	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(-n2cnnn2)cc1	18120369	LBNQHQRRVORCMS-UHFFFAOYSA-N	444.473	0.944	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1C(N)=O	32855752	GNEVLRJYRGWVBJ-UHFFFAOYSA-N	448.473	0.097	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccnc4)on3)CC2)C[C@@H](C)O1	40153917	LTGXNSRNXVQOQN-GASCZTMLSA-N	435.506	0.848	0	40	ICAB	
COC(=O)c1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1	217971592	RGPCTYTVHSIKEO-UHFFFAOYSA-N	442.519	0.292	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12	247709629	IHORFNLQKOWMTR-WLBNLIMCSA-N	446.891	0.505	0	40	ICAB	
Cc1nc(N)nc(C)c1CCC(=O)N1CCOC[C@@](O)(CNC(=O)c2cscn2)C1	257317042	VICRZGCBAHFGNP-LJQANCHMSA-N	434.522	0.085	0	40	ICAB	
Cc1ncnc(C(=O)N2CCC3(CC2)O[C@@H](C(=O)N2CCOCC2)Cn2ccnc23)c1C	2055795660	ALHURUOTEWHJPW-QGZVFWFLSA-N	440.504	0.679	0	40	ICAB	
O=C1CSC(NC(=O)NC[C@H]2CCC[C@H](CNC(=O)NC3=NC(=O)CS3)C2)=N1	3359276	QOWHGGQTCZRZRC-UWVGGRQHSA-N	426.524	0.650	0	40	ICAB	
COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2=O)cc1OC	9404013	GEUJQAXEUUKBOD-UHFFFAOYSA-N	446.441	0.443	0	40	ICAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H]1CCCN1S(C)(=O)=O)n2CC	12627413	OVWZLRVDUKAKTC-GFCCVEGCSA-N	441.510	0.174	0	40	ICAB	
COc1ccc(C)cc1NC(=O)CNC(=O)Cn1cc(S(=O)(=O)N(C)C)ccc1=O	24958504	DHVFGGLMVOTCMJ-UHFFFAOYSA-N	436.490	0.171	0	40	ICAB	
Cn1cc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)cn1	25308775	JKVZONXCIXSTML-UHFFFAOYSA-N	432.506	0.899	0	40	ICAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(CC)CC(=O)NC)n2CC(C)C	32915258	GLVGDYVFOBKKTD-UHFFFAOYSA-N	434.541	0.870	0	40	ICAB	
CCn1c(=O)[nH]c(=O)c2cc(C(=O)OCC(=O)Nc3cc(OC)ccc3OC)cnc21	32936195	OAPRAKBHIVEMFV-UHFFFAOYSA-N	428.401	0.917	0	40	ICAB	
Cc1cc(NCCNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n2ncnc2n1	72278783	MIRJTIZDFQOGEJ-CQSZACIVSA-N	437.460	0.785	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326676	XHMITXRVQCVWOZ-IVZQSRNASA-N	428.489	0.597	0	40	ICAB	
CN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1	20030696	JNQIXCRQJDSYCA-UHFFFAOYSA-N	431.923	0.924	0	40	ICAB	
Cc1cccc(C)c1OCc1nnc(S[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)n1N	21629159	WRHXSRSVYXSPIG-KGLIPLIRSA-N	439.563	0.972	0	40	ICAB	
O=C([C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(c2cc(-n3cncn3)ncn2)CC1	206907103	UOKNMJBZGQKRTQ-HNNXBMFYSA-N	436.451	0.898	0	40	ICAB	
CC(=O)N1CCN([C@H]2CN(Cc3ccc(OCCN4CCOCC4)cc3)C[C@@H]2O)CC1	585274196	UMQXWUMBOYQSBU-GOTSBHOMSA-N	432.565	0.107	0	40	ICAB	
Cn1c(O)nc(N2C[C@H]3CN(S(=O)(=O)c4ccc(-n5cccn5)cc4)C[C@H]3C2)cc1=O	1888919415	FIPDLCSKVSYLNQ-GASCZTMLSA-N	442.501	0.429	0	40	ICAB	
NC(=O)c1ccccc1OCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12862307	XPAZIQRENDVXBN-IBGZPJMESA-N	425.441	0.675	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)c2ccc(Cl)c(S(=O)(=O)NC)c2)NC(=O)NC1	12906590	DDBLZQINLHGZHO-UHFFFAOYSA-N	431.854	0.535	0	40	ICAB	
NC(=O)[C@@]1(Cc2cc(-c3ccc(F)cc3)no2)CCN(S(=O)(=O)N2CCOCC2)C1	19703547	PKYWOJNSLYEWOQ-LJQANCHMSA-N	438.481	0.778	0	40	ICAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1	22851151	ABRXFTPCUQCVKN-QGZVFWFLSA-N	446.504	0.034	0	40	ICAB	
COCCN1Cc2c(C(=O)N3CC[C@@H](N(C)C)C3)ncn2-c2ccccc2S1(=O)=O	104800004	ALDXDRBOLJFORQ-OAHLLOKOSA-N	433.534	0.799	0	40	ICAB	
COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	169685334	FXCFMWKATNVYPA-KGWSRGFLSA-N	429.381	0.739	0	40	ICAB	
COc1ccc(CNC[C@@]2(O)CN(S(=O)(=O)c3ccccc3)CC[C@@H]2O)c(OC)c1	585285614	RBACPQAJYVEYCB-LEWJYISDSA-N	436.530	0.980	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)c5nccn5C)C[C@H]4C3)ncn2)n1	585617924	YXRWBOFJHCKCBR-IYBDPMFKSA-N	428.522	0.770	0	40	ICAB	
Cn1c(=O)c2cc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)n(C)c2n(C)c1=O	618826063	PJEJTPFBMXGQES-UHFFFAOYSA-N	425.489	0.703	0	40	ICAB	
CN(Cc1ccccn1)C(=O)C1=NO[C@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1	1258994972	JBSHBZZNANOQLF-LJQANCHMSA-N	432.506	0.773	0	40	ICAB	
COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(C)c(C)c1	10274074	BYRVHSUFKCEZMY-HNNXBMFYSA-N	431.493	0.928	0	40	ICAB	
C[C@H](Oc1ccccc1)C(=O)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1	12165071	SVGASJDZZZLXOS-KRWDZBQOSA-N	433.534	0.902	0	40	ICAB	
O=C(c1ccccc1)C1CCN(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1	12796958	KVRRHGXRZGXHMQ-FQEVSTJZSA-N	433.574	0.913	0	40	ICAB	
CCCn1nc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)ccc1=O	39573186	QJQZFUFBHYSQCA-UHFFFAOYSA-N	426.351	0.982	0	40	ICAB	
CCc1ncc(CN(CC(=O)NCc2ccc(OCC(N)=O)cc2)CC(=O)OC)s1	72313275	QUHWWQHYVANXFT-UHFFFAOYSA-N	434.518	0.861	0	40	ICAB	
C[C@@H](C(=O)N1CCC(C(N)=O)CC1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2	12086050	JUEKTUNSHZKFFW-FPTDNZKUSA-N	427.505	0.663	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)c2)C[C@@H](C)O1	12567006	SWTFFPIKBNEFHF-LBTNJELSSA-N	430.548	0.792	0	40	ICAB	
CC(=O)NCC(=O)N1CCC[C@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1	19699885	BMWVROAAFJLFOJ-IBGZPJMESA-N	441.532	0.700	0	40	ICAB	
CCCNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1OC	20033268	GUAPGYSYMMOLDP-UHFFFAOYSA-N	441.531	0.961	0	40	ICAB	
CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2cccn2C)CC1	21156782	UEADUKNNNHYALE-SFHVURJKSA-N	427.505	0.475	0	40	ICAB	
Cn1nnnc1SCC(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1	23134363	VVGSPCNXNHRFMC-UHFFFAOYSA-N	434.917	0.276	0	40	ICAB	
COc1ccc(S(=O)(=O)NCCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1	23298612	CCFMNJMWYGQTIB-UHFFFAOYSA-N	440.566	0.423	0	40	ICAB	
NS(=O)(=O)Cc1ccc(CNc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1	36396536	ABBPIBAFNOORNX-UHFFFAOYSA-N	426.520	0.503	0	40	ICAB	
O=C(CCn1cnc2ccccc2c1=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1	96124273	MUSJHXBUZNATMJ-UHFFFAOYSA-N	431.460	0.506	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O	96935719	SBTSCYPMLWSSHX-NTEUORMPSA-N	429.458	0.552	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)NC1CC1	98007544	KHNWKFBESCUAPF-SHHJDNOCSA-N	438.452	0.962	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c(C)c1	575422321	BFYITAWFDMODGE-CABCVRRESA-N	436.577	0.173	0	40	ICAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=S)SCc2ccccc2)[C@H]1O	4822979	AEYRIHZIRFACRE-DIGLBZAJSA-N	432.531	0.836	0	40	ICAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O	9835405	DUYAXFFRAFHHJK-NRFANRHFSA-N	438.444	0.321	0	40	ICAB	
CC(=O)Nc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1	12364380	SBGFOYHQDOTGNF-LJQANCHMSA-N	440.566	0.733	0	40	ICAB	
CCCn1ccn(CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1=S	24591566	ZJYYYONWGWVIAL-UHFFFAOYSA-N	426.568	0.830	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(C(N)=O)CC3)C2)cc1	9530541	YHBJDCUOWVWQSX-MRXNPFEDSA-N	436.534	0.770	0	40	ICAB	
O=C(COC(=O)CNS(=O)(=O)c1c(F)cccc1F)NC(=O)NC1CCCCC1	9545935	OXRJPABTKSJPND-UHFFFAOYSA-N	433.433	0.945	0	40	ICAB	
Cc1cc2c(cc1S(=O)(=O)NCc1ccc3c(c1)n(C)c(=O)n3C)n(C)c(=O)n2C	12446829	XCFKXAUARKIVRQ-UHFFFAOYSA-N	429.502	0.854	0	40	ICAB	
O=C(COc1ccc(Br)cc1)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1	12624653	DDANIAOGCUUXJY-ZDUSSCGKSA-N	445.335	0.933	0	40	ICAB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)C1=O	13108429	UMTLZUPIAURXHS-KRWDZBQOSA-N	426.520	0.302	0	40	ICAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)c2)CC1	34859877	CLDFVCSMTAELCP-UHFFFAOYSA-N	445.501	0.073	0	40	ICAB	
C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCS(=O)(=O)N1CCc2ccccc21	48288020	LXMQYDTWTFFBHE-HNNXBMFYSA-N	437.543	0.862	0	40	ICAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCCN(CCN2C(=O)CNC2=O)C1	89662007	POZVANRBDPASHR-CVEARBPZSA-N	437.541	0.766	0	40	ICAB	
CN1Cc2nnc(C(=O)NC3CCCCC3)n2C[C@]12CCN(C(=O)c1ccn(C)n1)C2	306144055	YUUIIFYLQGCCQZ-OAQYLSRUSA-N	426.525	0.804	0	40	ICAB	
O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1077995439	VPQWOQSQAVBHEV-BBTXKFPASA-N	434.397	0.025	0	40	ICAB	biogenic
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2C[C@H]2CCCO2)C1=O	10029275	HLRCMSSDAYAYGR-ACJLOTCBSA-N	431.478	0.443	0	40	ICAB	
CS(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)Cc4ccc(F)cc4)C3)[nH]c2=O)C1	19573045	IGYGVCADUMPQNF-CQSZACIVSA-N	434.493	0.785	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCN(C4CCOCC4)C3)nc(O)c2C1	19583759	YDSZUARSIWUSOJ-CQSZACIVSA-N	425.555	0.705	0	40	ICAB	
COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)NCc3ccccn3)c(=O)c2cc1OC	20760899	OPQOSYDDWNLBJL-ZDUSSCGKSA-N	425.445	0.630	0	40	ICAB	biogenic
C[C@H]1CN(S(=O)(=O)CCNC(=O)C2=NN(Cc3ccccc3)C(=O)CC2)C[C@H](C)O1	69967568	ISHVJDJAFDQMOS-HOTGVXAUSA-N	436.534	0.720	0	40	ICAB	
CN(C(=O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H]1CCS(=O)(=O)C1	78800646	YKLZGSZSKOXMLN-SNVBAGLBSA-N	430.426	0.509	0	40	ICAB	
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(O)c21	252463676	QKPKGDDHOGIEOO-TYMAPKRHSA-N	434.397	0.025	0	40	ICAB	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(O)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253493451	UDPLUTIBYLKPII-LIBKGXAOSA-N	428.785	0.509	0	40	ICAB	
O=C(CCNS(=O)(=O)c1ccccc1F)N[C@H]1CCN(c2ccc3nncn3n2)C1	390828193	AGJMUMNZYHASGK-ZDUSSCGKSA-N	433.469	0.327	0	40	ICAB	
CN1CC[C@](O)(CNC(=O)CC(C)(CC(=O)NC[C@@]2(O)CCN(C)C2)c2ccccc2)C1	545861728	BABWDPUBWHPLQO-ZEQRLZLVSA-N	446.592	0.090	0	40	ICAB	
CN(C)CCOc1cccc(CNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)c1	585291829	TZELYMVYKHDDCO-YADHBBJMSA-N	449.573	0.513	0	40	ICAB	
CCCn1ccnc1CN1CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC1	643550766	XEVSBBJMKNRHFS-ONTIZHBOSA-N	440.585	0.881	0	40	ICAB	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)NC(=O)Nc1ccc2c(c1)OCO2	9547341	ISIFQQXGZPZAEY-UHFFFAOYSA-N	448.457	0.710	0	40	ICAB	
CC(=O)CN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(CC(C)=O)c(=O)n1C	9707568	NVQROUMVSXAYIU-UHFFFAOYSA-N	426.408	0.438	0	40	ICAB	
CCOc1ccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1	12444972	NMWLIORJDKFPFE-UHFFFAOYSA-N	449.533	0.522	0	40	ICAB	
COC(=O)c1cc(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc(C(=O)OC)c1	13015247	OKSMOTMDJBBNJP-UHFFFAOYSA-N	435.389	0.072	0	40	ICAB	
CCN(CC)c1ncc2c(=O)[nH]c(C3CCN(C(=O)CNS(C)(=O)=O)CC3)cc2n1	19526529	QOQSKJLMQWAKIZ-UHFFFAOYSA-N	436.538	0.420	0	40	ICAB	
Cc1cc(C(=O)N2CCN(CCNC(=O)CN3C(=O)c4ccccc4C3=O)CC2)no1	44453737	AHJAKONEHOJWFG-UHFFFAOYSA-N	425.445	0.153	0	40	ICAB	
O=C(NCCS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1)OCc1ccccc1	89836618	QGCGPRVWMOYGCZ-KRWDZBQOSA-N	425.507	0.566	0	40	ICAB	
O=c1c(NC[C@H](O)CN2CCOCC2)c(N2CCN(c3cccc(Cl)c3)CC2)c1=O	101703993	IIWJATLXVRBDKW-KRWDZBQOSA-N	434.924	0.368	0	40	ICAB	
CCCOC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	254305554	HYYUGIUQUYOATK-ZHCJQAHYSA-N	449.478	0.371	0	40	ICAB	
Cc1cn([C@H]2CN(C(=O)c3ccc(OCCN4CCCC4)cc3)C[C@@H]2O)c(O)nc1=O	257204798	AWHVSHBYGLFVER-OALUTQOASA-N	428.489	0.790	0	40	ICAB	
CN(C)C[C@H](c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1)C1(O)CCCCC1	306121439	GRDOISGIGBUYGA-XCHJYWCCSA-N	439.505	0.298	0	40	ICAB	
CO[C@H](CNC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1)CNC(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1	543330389	PNOWYDRHMQZPJZ-ZSHCYNCHSA-N	438.569	0.528	0	40	ICAB	
C[C@@H](C(=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1)n1nc(-c2ccco2)ccc1=O	575610668	MPVWNUCNCMQCLX-HNNXBMFYSA-N	447.459	0.784	0	40	ICAB	
CC[C@H]1Oc2ccc(S(=O)(=O)NC(=O)[C@@H]3CCCN3S(=O)(=O)CC)cc2NC1=O	585280932	CYVTYWPFWONCBS-UONOGXRCSA-N	445.519	0.415	0	40	ICAB	
O=C(c1ccccc1OC(F)F)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cncn1)CO2	2332243018	CILQZCQONZSFME-LBPRGKRZSA-N	428.417	0.588	0	40	ICAB	
Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C2	1689615	TYOWJZPXJKBXTL-MEDUHNTESA-N	442.476	0.906	0	40	ICAB	
CC(C)(CO)NC(=O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	9420812	BTSIRDGQJSIDDJ-ZDUSSCGKSA-N	431.942	0.744	0	40	ICAB	
Cc1cc(=O)n2nc(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)sc2n1	12810383	JLQQNUJHCOFPHZ-INIZCTEOSA-N	427.486	0.944	0	40	ICAB	
COc1ccc(NC(=S)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NC4CC4)N3C2)cc1	15708351	AKJMNUQHYQKSGA-JZXOWHBKSA-N	431.562	0.982	0	40	ICAB	biogenic,in-vitro
Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2ccccc2Cl)n(C)c1=O	20533438	ZZMBCUWZLHJHQC-UHFFFAOYSA-N	446.939	0.245	0	40	ICAB	
NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(N2CCNC2=O)c1	89829999	SDKIZGIABBKAIP-GOSISDBHSA-N	438.488	0.941	0	40	ICAB	
Cc1cc(C)n(-c2cc(NCCNC(=O)COc3ccc(-n4cccn4)nn3)ncn2)n1	90607715	SISXTTBUSFIMTD-UHFFFAOYSA-N	434.464	0.862	0	40	ICAB	
O=C(CCCNC(=O)c1ccc(F)cc1)N[C@H]1CCCN(CCN2CCOCC2)C1=O	96004500	IRBDHWIBPRHFKW-IBGZPJMESA-N	434.512	0.775	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(CC(=O)N2CCCCC2)CCCCOC[C@H](O)[C@@H]1O	643583700	HZGHICSRZGHRFR-ONTIZHBOSA-N	443.585	0.087	0	40	ICAB	
CCCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(C)c1	4357412	XUUKMROMOHTYFX-QGZVFWFLSA-N	427.523	0.773	0	40	ICAB	
CC[C@H](C(=O)N1CCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O	6632130	ZOXYYEJYMDIBLX-LJQANCHMSA-N	434.489	0.970	0	40	ICAB	
C[C@@H](OC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC(N)=O	9539879	YRUMLKRDRXAYQK-ZLDLUXBVSA-N	441.506	0.235	0	40	ICAB	
O=C(Cn1nnn(-c2cccs2)c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	10813219	RJQRZIKAYOIRCQ-UHFFFAOYSA-N	434.503	0.024	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2ncc(=O)c3ccccc32)CC1	12792235	NTNZEFFNWHZTSL-UHFFFAOYSA-N	431.474	0.534	0	40	ICAB	
CCN(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)[C@H]1CCS(=O)(=O)C1	12850041	HNTNWXFELACRCO-CABCVRRESA-N	439.559	0.883	0	40	ICAB	
CCOC(=O)C(C(=O)OCC)[C@@H]1CS(=O)(=O)C[C@@H]1C(C(=O)OCC)C(=O)OCC	18062053	HVAYKSQZICOOFW-TXEJJXNPSA-N	436.479	0.132	0	40	ICAB	
CC(C)NC(=O)[C@@H]1CN(C(=O)CN2CSCC2=O)C[C@H]1c1ccnc(N2CCCC2)n1	19449970	UGZPKMNONREDDK-HZPDHXFCSA-N	446.577	0.676	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)cc3C)[C@@H]2SC1	19640141	WEDRVWSOQKXMFE-LRDDRELGSA-N	444.416	0.431	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cc(C(F)(F)F)n(C)n3)[C@H]2SC1	19646954	XKUDAVBEVWNXBA-IINYFYTJSA-N	448.379	0.354	0	40	ICAB	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCOCC2)on1)NCCN1CCOCC1	20504022	QDMKVVJKVYXNRH-OALUTQOASA-N	435.569	0.114	0	40	ICAB	biogenic,in-vitro
CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1	36370490	OQXHBYVTVBSALM-UHFFFAOYSA-N	440.504	0.351	0	40	ICAB	
COCCNC(=O)Cn1cc(NC(=O)N2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)cn1	72309768	CARXHZUAKWAATB-IAGOWNOFSA-N	436.557	0.999	0	40	ICAB	
CCOCCOc1ccc(S(=O)(=O)N2CCOC[C@@H]2C(=O)NCC(=O)OCC)cc1	95467487	OWIBAKQIFOJTPP-QGZVFWFLSA-N	444.506	0.171	0	40	ICAB	
NCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1	257316976	VHURFKVHBMLLHI-SCPDWHHUSA-N	428.508	0.972	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	9058952	QLVGCLALYCJYMZ-MSOMXPKBSA-N	446.891	0.505	0	40	ICAB	
O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	9489763	FDDYIMQILCRCSU-MRXNPFEDSA-N	438.893	0.515	0	40	ICAB	
O=C(NCc1ccccc1F)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1	9576786	TYFXEVPDKXYLEL-SFHVURJKSA-N	435.477	0.995	0	40	ICAB	
COCCN1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	16024685	SYBQALHEBYPZNF-PENAAAJCSA-N	438.278	0.197	0	40	ICAB	
Cc1cn2c(=O)c(C(=O)NCCNC(=O)c3cnc4sc(C)cn4c3=O)cnc2s1	16689645	LFVDKVGPGXCRCN-UHFFFAOYSA-N	444.498	0.602	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cc(Cl)c(C)n3)[C@@H]2SC1	17096175	BTAQSOQQKIACOU-DOMZBBRYSA-N	428.854	0.147	0	40	ICAB	
COCCNC(=O)CN1CCO[C@H](c2c(C(=O)N3CCOCC3)sc3ncccc23)C1	19703230	AFBDRYSELNELHX-INIZCTEOSA-N	448.545	0.905	0	40	ICAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	20610733	QOSKODHHOYNDMK-MDTICMOCSA-N	448.479	0.881	0	40	ICAB	biogenic
O=C(Nc1cccc(C(=O)N2CCOCC2)c1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	40122361	SLTUCFGKBSBGOU-DOTOQJQBSA-N	435.502	0.133	0	40	ICAB	
Cn1c(=O)c2c(nc(NCCNC(=O)C3CCC3)n2Cc2ccccc2F)n(C)c1=O	57681216	BDCBZDJOJGPFBI-UHFFFAOYSA-N	428.468	0.949	0	40	ICAB	
O=C1N[C@@H]2CS[C@@H](CCCCC(=O)N3CCN(CC(=O)N4CCCCC4)CC3)[C@@H]2N1	96999631	BHCNNCQFOGSFBJ-FUHIMQAGSA-N	437.610	0.869	0	40	ICAB	
CN(C)S(=O)(=O)N1CCn2c(C(=O)NCc3ccncc3)nnc2[C@@H]1c1ccccc1	306132317	LFAGNICAADCKOD-KRWDZBQOSA-N	441.517	0.815	0	40	ICAB	
Cc1c(C(=O)N[C@@H]2CO[C@H](Cn3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)oc2ccccc12	1615117326	BDVILPVYCJNSNR-QIJZBDPFSA-N	438.444	0.382	0	40	ICAB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8834027	IDEBBPWXWFHKBU-ONUIULTDSA-N	437.445	0.859	0	40	ICAB	
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)N3CCC(C(N)=O)CC3)C(=O)[C@@H]1C2	13690198	NLYHPJORPZDBDL-INIZCTEOSA-N	444.488	0.507	0	40	ICAB	
COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NCCO)CC2)cc1	101474229	CVWHCSFMTPRHHX-HRCADAONSA-N	441.550	0.393	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(Cc2ccc(F)cn2)CCCCOC[C@H](O)[C@@H]1O	643585305	XNGSGCYBQALDCO-ACRUOGEOSA-N	427.517	0.809	0	40	ICAB	
CSCC[C@H](C(=O)N1CCC2(CC1)C[C@H](O)CNC2=O)N1C(=O)c2ccccc2C1=O	1152703266	GYQFQUWBJLPRMV-WMLDXEAASA-N	445.541	0.894	0	40	ICAB	
C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O	8719395	IHWKDSPDGNBQLC-MGPLVRAMSA-N	444.307	0.519	0	40	ICAB	
CCOC(=O)c1c(C)n(S(=O)(=O)N(C)C)c2ccc(NS(=O)(=O)N(C)C)cc12	8753855	SHQUVKUZICENHX-UHFFFAOYSA-N	432.524	0.999	0	40	ICAB	
O=C(NCCc1ccco1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1	9577629	JPRNMSJCAQDWBO-AWEZNQCLSA-N	427.504	0.553	0	40	ICAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12533427	AMZDEZGSLBOOGX-IRXDYDNUSA-N	433.486	0.597	0	40	ICAB	
CN1C(=O)C([C@H]2Cc3ccccc3CC23C(=O)N(C)C(=O)N(C)C3=O)C(=O)N(C)C1=O	12661173	MJLXVVSBXYZYSR-CYBMUJFWSA-N	426.429	0.105	0	40	ICAB	biogenic
COC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	13424307	NEMGDAPNWPUQFO-NUEKZKHPSA-N	437.493	0.277	0	40	ICAB	
Cn1c([C@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)N2CCCc3ccccc32)c1=O	23141241	KDYQDTREXBDSMY-INIZCTEOSA-N	433.534	0.700	0	40	ICAB	
Cc1nc(C(=O)N[C@@H]2CO[C@H](Cn3c(=O)nc(O)c4ccccc43)[C@@H](O)[C@H]2O)c(C)s1	1615120020	RQTIGCPTWAWXEK-QIJZBDPFSA-N	446.485	0.095	0	40	ICAB	
CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	9355954	SJJNMJCLZYZKRT-JJDSTIRJSA-N	429.381	0.877	0	40	ICAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2	12775806	VMVSXKLYMTXUSM-UHFFFAOYSA-N	431.470	0.678	0	40	ICAB	
Cc1ccc(Cn2c(=O)c3c(nc4n(CCN5CCNCC5)c(C)cn34)n(C)c2=O)cc1	20816627	BTQDAWOPIDJLOC-UHFFFAOYSA-N	435.532	0.720	0	40	ICAB	
O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	23995705	HJWFKCPJIHSKHB-ZDUSSCGKSA-N	426.520	0.286	0	40	ICAB	
COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)cc1C	36593815	LQQPWKZODZGIMK-DOTOQJQBSA-N	430.548	0.140	0	40	ICAB	
COCC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC1	643912921	CUJIHGXLYRGWJH-SFHLNBCPSA-N	432.558	0.273	0	40	ICAB	
CCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cn1	13950050	ZXXMZTSIRSYCRE-UHFFFAOYSA-N	444.535	0.615	0	40	ICAB	
O=C(COc1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	14142394	OXYYRYYZWIOCOF-UHFFFAOYSA-N	446.464	0.713	0	40	ICAB	
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3)ccc12	15721960	YZJVBUAIFJVLAS-HOTGVXAUSA-N	428.493	0.540	0	40	ICAB	
COc1ccc2c(c1)O[C@@]1(CCC(=O)N(CC(=O)NC[C@@H]3CCCO3)CC1)CNC2=O	19562776	OKLVNMOLNLEKTR-KSFYIVLOSA-N	431.489	0.864	0	40	ICAB	
COCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc(C)ccc1C	57681235	CHMFKDHYPUFRAK-UHFFFAOYSA-N	428.493	0.273	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@@H]2[C@H](C(=O)OCC)C(=O)[C@H](C(=O)OCC)[C@H]12	104295782	VJQBZKAWMOEZKO-QSWPVVRKSA-N	426.418	0.101	0	40	ICAB	
O=C(N[C@H](CO)c1ccc(Br)cc1)[C@H]1CC(=O)N(CCN2CCOCC2)C1	678398930	CFNLCIFKSXPGRK-DOTOQJQBSA-N	440.338	0.779	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(c3ncccn3)CC2)c1	9983541	BTLRCPWXWFPDKX-UHFFFAOYSA-N	434.522	0.018	0	40	ICAB	
COC(=O)c1ccc(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	14381310	STXBFRXMPGQUPL-UHFFFAOYSA-N	435.458	0.295	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccncc5)C(=O)[C@H]24)O3)CC1	15905509	KSBITQWQWJKHLN-BZDHPDOMSA-N	426.473	0.664	0	40	ICAB	
CC(C)NC(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3NC(=O)CN3CCC[C@H]3CO)[C@@]21C	19450047	OQICFPXIDQDHEZ-GFBHRSBTSA-N	441.532	0.693	0	40	ICAB	
O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	23995572	ZTCCPNVDOLIMAX-DOTOQJQBSA-N	449.529	0.142	0	40	ICAB	
Cn1c(N)c(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c(=O)[nH]c1=O	24830121	XSUYOWVOHWSIAH-UHFFFAOYSA-N	449.411	0.065	0	40	ICAB	
CN1CCN(C(=O)Cn2cc(NC(=O)Nc3cccc(N4CCNC4=O)c3)cn2)CC1	72273997	DONLLXAXFCNLIR-UHFFFAOYSA-N	426.481	0.831	0	40	ICAB	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	101892135	NNMYNCLUVOHUKM-JCGIZDLHSA-N	447.513	0.986	0	40	ICAB	
CC(=O)N[C@@H]1C[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)O[C@@H]2CCC[C@@H]12	257292296	QKVTYHZJGINJIZ-RJLCQLISSA-N	437.489	0.000	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1	408555946	XYVPKPUPNMIKLL-GFCCVEGCSA-N	427.504	0.957	0	40	ICAB	
O=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)NCCn1nc2c(cc1=O)CCCC2	585149968	BUPZCSUKEDBNFP-UHFFFAOYSA-N	449.467	0.891	0	40	ICAB	
Cc1ccnc(SCCn2c(N3C[C@H](C)O[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)n1	8709710	AXBVHLXYCOFXBU-KBPBESRZSA-N	445.549	0.938	0	40	ICAB	
CCOC(=O)CCC(=O)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OCCc1ccccc1	12137579	NBDXVFMLIVOZIR-INIZCTEOSA-N	449.529	0.707	0	40	ICAB	
COc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc3nsnc23)cc1	12391412	QFLAAGHCKWKZOT-UHFFFAOYSA-N	428.517	0.957	0	40	ICAB	
C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O	12568713	GLRVOMRWBWBVEW-ORAYPTAESA-N	441.456	0.910	0	40	ICAB	
COc1ccc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)cc1S(=O)(=O)N1CCOCC1	12875142	CABQOFNPOQISAZ-AWEZNQCLSA-N	447.535	0.079	0	40	ICAB	
C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N(C)Cc1ccccc1	23042852	WTZBYZNCPNEMOW-GOEBONIOSA-N	435.502	0.742	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(-c4cccnc4)nn3)CC2)CC1	56903480	PAVRQWXWWVOYJL-UHFFFAOYSA-N	430.534	0.859	0	40	ICAB	
Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1CCOCC1	85877433	QRXRUVLSCRTADO-SJORKVTESA-N	426.517	0.704	0	40	ICAB	biogenic
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1	224261451	BFTTXKMECWYMKS-AWEZNQCLSA-N	433.552	0.104	0	40	ICAB	
O=C(O)CN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(C2CCCCC2)cc1	575422480	LKXSESZSKOQIED-DLBZAZTESA-N	431.532	0.968	0	40	ICAB	
CN1C[C@@H](O)CNS(=O)(=O)c2ccccc2O[C@H]2CN(C(=O)Nc3ccccc3)C[C@H]21	1534613875	ZQJULVLRAMZNKA-SCTDSRPQSA-N	446.529	0.935	0	40	ICAB	
COc1nc2c(ccn2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	5810408	ARQVUVRDISQHNJ-ADAWSYLGSA-N	437.405	0.068	0	40	ICAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	20483480	TWMAVFJTIZIKFR-OAHLLOKOSA-N	426.539	0.910	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCC(=O)NC[C@H](c2cccs2)N2CCCC2)n(C)c1=O	27145887	YDUWYVDFODBJOS-CQSZACIVSA-N	430.534	0.839	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12	43465412	KMOUJOKENFFTPU-VLQCVTHLSA-N	432.381	0.050	0	40	ICAB	biogenic
CCOC(=O)[C@H]1CCCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	9096891	KAKWEIYNJKBCOI-INIZCTEOSA-N	440.518	0.888	0	40	ICAB	
Cc1cc(-c2[nH]c3c(c2-c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c(=O)n3C)c(C)s1	9576205	VINGLYBLENJPSC-UHFFFAOYSA-N	442.501	0.557	0	40	ICAB	
O=C(NCCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1	9600517	FYWCWGBYTOYONZ-INIZCTEOSA-N	437.543	0.960	0	40	ICAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCO)Cc1nnnn1C[C@H]1CCCO1)OCCO3	57640485	BXCUKRQPTYGESS-MRXNPFEDSA-N	442.476	0.459	0	40	ICAB	
Cn1cnnc1S(=O)(=O)C1CCN(S(=O)(=O)CCCOc2ccccc2)CC1	96099667	JOGBPWJERFCRTG-UHFFFAOYSA-N	428.536	0.852	0	40	ICAB	
Cn1nccc1C(=O)N1C[C@H]2[C@@H](C1)Oc1ncccc1S(=O)(=O)N2Cc1ccccn1	306127079	FOCRETLWEZQKIV-DLBZAZTESA-N	440.485	0.687	0	40	ICAB	
Cn1c(=O)c(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c(N)n(Cc2ccccc2)c1=O	9861669	MHIILWNLYKKDNQ-UHFFFAOYSA-N	435.419	0.853	0	40	ICAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)c(F)c2)CC(=O)N3)CC1	12407800	FAPRMAZTYRBJSQ-LLVKDONJSA-N	446.414	0.814	0	40	ICAB	
CC(=O)Nc1cccc([C@@H]2CN(S(=O)(=O)N3CCOCC3)C[C@]23CCCC(=O)N3)c1	19022842	GFZHZODHWDRBIF-AZUAARDMSA-N	436.534	0.660	0	40	ICAB	
COc1ccc(OCCN2CCN([C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	22932879	FDAZUWFVGOCJAX-QZTJIDSGSA-N	439.578	0.726	0	40	ICAB	
CN1CCCN(C(=O)CN2CC[C@@]3(CCC2=O)Nc2ccccc2S(=O)(=O)N3)CC1	72342482	DEEGGQHLIOJFGR-FQEVSTJZSA-N	435.550	0.263	0	40	ICAB	
O=C(NCCN1CCOCC1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@@]23C=C[C@H]1O3	104917848	AEIOHSPVNBZTSU-KIQACKJLSA-N	427.457	0.150	0	40	ICAB	
CN1CCN(S(C)(=O)=O)C[C@H]1c1nnc2ccc(C(=O)NCc3cccs3)cn12	306141395	VUJVYCSXCDKABB-HNNXBMFYSA-N	434.547	0.969	0	40	ICAB	
CN(C[C@H](O)CO)C(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2	643575301	HJLDCFHOBHEOJV-FQEVSTJZSA-N	428.485	0.841	0	40	ICAB	
O=S1(=O)CCCN1CCCNc1cncc(NCCCN2CCCS2(=O)=O)n1	672202815	TWVHKPJYEKKJIL-UHFFFAOYSA-N	432.572	0.152	0	40	ICAB	
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)CCCC2	3309124	BZASDIWBORTAPE-UHFFFAOYSA-N	434.474	0.605	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)C2)cc1	9576712	IJQHXIQFOLXWSR-GOEBONIOSA-N	443.547	0.349	0	40	ICAB	
Cn1c(=O)n(CCCO)c(=O)c2c1nc1n2CC(c2ccc(F)cc2)=NN1CCCO	9707565	KZMOWJNZIDICIU-UHFFFAOYSA-N	430.440	0.025	0	40	ICAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)c2)CCN1	12824585	IWENVTDJVWVCCS-LJQANCHMSA-N	442.541	0.811	0	40	ICAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCO)ccc3OCC)nc12	15979779	YVPFDZKAMRTUER-UHFFFAOYSA-N	435.506	0.945	0	40	ICAB	
O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1	17981904	FBRYZJJSSNHJMO-GOSISDBHSA-N	431.470	0.627	0	40	ICAB	
Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1C[C@@H]1CCCO1	22504447	MKHPEUWMADUFPL-INIZCTEOSA-N	430.509	0.277	0	40	ICAB	
O=C(CN1CCN(CC(=O)N2CCCC2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F	22929004	UWLTZISQGSDEAP-UHFFFAOYSA-N	441.454	0.399	0	40	ICAB	
O=C(Cn1cnc(C2CC2)cc1=O)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1	585148452	CTVSYORKKZAMJJ-UHFFFAOYSA-N	441.410	0.938	0	40	ICAB	
COCCNC(=O)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)Cn2ccccc2=O)C1	1565556669	YTMFIVLEZLFIBL-OAQYLSRUSA-N	428.493	0.071	0	40	ICAB	
COc1ccc(F)c(CN2CCO[C@@]3(CO[C@@H](C(=O)NC4CS(=O)(=O)C4)C3)C2)c1	2056226289	ONLODIIHCFKFMR-IEBWSBKVSA-N	428.482	0.107	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccco2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4293460	RDSVABCHEGNUBB-FSNPWBFUSA-N	441.389	0.093	0	40	ICAB	
O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2	12080745	HCXHBFMMJIMMLF-LJQANCHMSA-N	425.441	0.689	0	40	ICAB	
CC(=O)N1CCCN(C(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	12085735	AJINMEWOKXTMEK-QFIPXVFZSA-N	428.489	0.598	0	40	ICAB	
COc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1	12888756	DPTWVEPXWSFRME-KKSFZXQISA-N	438.444	0.878	0	40	ICAB	
COCCN1CCN(C(=O)CN2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	19593402	QYMQQZONQCIUKZ-JOCHJYFZSA-N	430.505	0.308	0	40	ICAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(CC(=O)N(C)C)CC1)cn2CCC(=O)O	36360424	BHKSLWGHABBZCT-NRFANRHFSA-N	446.504	0.956	0	40	ICAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCSc1ncn[nH]1	222891325	WERADDSTASKWSQ-UHFFFAOYSA-N	425.536	0.667	0	40	ICAB	
CC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)CN(C)[C@H]3CCS(=O)(=O)C3)C2)C1	248004091	OEUJSTOTMGKTHS-SIKLNZKXSA-N	449.573	0.908	0	40	ICAB	
Cc1cc2ccccc2n2c(=O)n(CCNC(=O)[C@@H]3[C@H]4C=C[C@@]5(CN(C)C(=O)[C@H]35)O4)nc12	257367435	QYQGEMADUGYFKF-ZHSNQQFMSA-N	433.468	0.486	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)[C@H]1CCS(=O)(=O)C1	9820919	VSHFZVCYELYUFQ-ORAYPTAESA-N	437.474	0.218	0	40	ICAB	
NC(=O)CCc1nnc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)n1C1CC1	12766108	QFGMWYNLQWPONZ-CYBMUJFWSA-N	427.552	0.301	0	40	ICAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1	13028449	AUOKYCPCOXMREA-IRXDYDNUSA-N	435.546	0.808	0	40	ICAB	
C[C@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(C(=O)c2ccccc2)c1	31417978	PBTXSZZKPHBHMA-QVTYPLGRSA-N	430.409	0.457	0	40	ICAB	endogenous,world
O=C(/C=C1/SC(=O)NC1=O)NCCCCCCNC(=O)/C=C1/SC(=O)NC1=O	32597747	MKYKVWUEYSGFGH-FIFLTTCUSA-N	426.476	0.513	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)Nc1cc(C2CC2)nn1[C@@H]1CCS(=O)(=O)C1	78870174	WZLYSEKPJHSPGV-CYBMUJFWSA-N	428.474	0.864	0	40	ICAB	
COC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)c[nH]1	96013500	HVIYSRUIRKAKGP-UHFFFAOYSA-N	430.464	0.018	0	40	ICAB	
Cn1nc(-c2cnccn2)cc1CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	253472351	LMIFBZVTNXWFRW-UHFFFAOYSA-N	442.501	0.828	0	40	ICAB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC)[C@H]1c1ccco1	2248492	XCQOKGLPCKOGQQ-SUIFULHWSA-N	428.422	0.346	0	40	ICAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)c1cccnc1	12374795	HEDYYBADXGTDMN-QGZVFWFLSA-N	435.318	0.713	0	40	ICAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)NCCc2ccccc2)CC(=O)N3)CC1	12407615	BBPZSUTXQQRCGF-HNNXBMFYSA-N	438.488	0.256	0	40	ICAB	
Cc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1	12756574	OEZRMYMMUIYNHB-INIZCTEOSA-N	436.534	0.179	0	40	ICAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCOCCOCCOCCOCC2)cc1	13475868	KHIOTAZRISKFPG-SFHVURJKSA-N	444.550	0.570	0	40	ICAB	
Cc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)C(=O)O)C2)cc1	35415739	QFCLYOLHBPDLRV-UONOGXRCSA-N	431.470	0.988	0	40	ICAB	biogenic,in-vitro
CCOC(=O)[C@@](C)(NCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1)C(C)C	72308594	XLYHBXTWHSSKLV-IBGZPJMESA-N	444.554	0.692	0	40	ICAB	
O=C(NCCn1nc(-c2cccs2)ccc1=O)C1CN(c2cc(-n3cncn3)ncn2)C1	575610753	XXXQSVWRFAJASY-UHFFFAOYSA-N	449.500	0.595	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccc(Br)o2)cc1	3410451	MAAHSHKJYOAPAU-UHFFFAOYSA-N	430.280	0.778	0	40	ICAB	
COc1ccc([C@@H](CNC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)N2CCOCC2)cc1	12799419	WGIYRSOHKAALCS-LJQANCHMSA-N	446.529	0.682	0	40	ICAB	
COC(=O)c1c(N)nc2c(c1-c1cc(OC)c(OC)c(OC)c1)c(=O)n(C)c(=O)n2C	16363809	AJTXLTFQXLMXEP-UHFFFAOYSA-N	430.417	0.694	0	40	ICAB	
CNc1nc([C@H]2CCCN(C(=O)COCCN3CCCC3=O)C2)nc2c1CN(C)CC2	19710577	CDKCAWHXOBFDDD-INIZCTEOSA-N	430.553	0.851	0	40	ICAB	
C[C@@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2C1	22286989	HWIOAGPCDQQCIK-QGZVFWFLSA-N	438.532	0.885	0	40	ICAB	
CCc1c(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)cnn1-c1ccc(OC)nn1	48265491	WERIYIWPVODPOZ-QAPCUYQASA-N	430.509	0.700	0	40	ICAB	
COCCN(CCCN(C)C)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	58175375	XQGXMNDLACGTSG-UHFFFAOYSA-N	442.582	0.817	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)Cc2csc(NC(=O)c3ncccn3)n2)cc1	61969166	KAAWHWGDBHKJJL-UHFFFAOYSA-N	432.487	0.692	0	40	ICAB	
COC(=O)c1sccc1S(=O)(=O)NCC1CCN(S(=O)(=O)N(C)C)CC1	575616634	VAAILJBKBDIPBE-UHFFFAOYSA-N	425.554	0.331	0	40	ICAB	
CN(CC(=O)NCc1ccco1)C(=O)CSc1ccc(S(=O)(=O)N(C)C)cn1	9222493	MHGJLPMXHVFBQP-UHFFFAOYSA-N	426.520	0.792	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2cccnc2)cc1C	9489752	XDNYCXUSZOUQTJ-SFHVURJKSA-N	448.501	0.178	0	40	ICAB	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccco2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12659905	RDSVABCHEGNUBB-VDCDIQELSA-N	441.389	0.093	0	40	ICAB	biogenic
CC(=O)NCc1ccc([C@H]2CN(S(=O)(=O)c3cnn(C)c3)C[C@@H]2C(=O)N(C)C)cc1	19698700	PVNUXRZGWDPNJA-MOPGFXCFSA-N	433.534	0.549	0	40	ICAB	
CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)[C@H]1CCCCN1S(C)(=O)=O	32752678	TWPIYGOBQUJDJK-QGZVFWFLSA-N	431.580	0.945	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1	96105216	ACISBVDCSBKZEI-UHFFFAOYSA-N	428.478	0.560	0	40	ICAB	
CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O	2037880148	IXYNCYUKIMVUFK-NRFANRHFSA-N	444.536	0.911	0	40	ICAB	
CCOC(=O)[C@@H]1CS[C@H](CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)N1	9939471	UZBDCMLYPAEBKD-UONOGXRCSA-N	438.458	0.752	0	40	ICAB	
NC(=O)C1CCN(C(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)CC1	12391937	INAGCYKSWVGSGH-UHFFFAOYSA-N	425.489	0.428	0	40	ICAB	
CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCS(=O)(=O)C1	12527004	WCXVNSGFWHEADA-CYBMUJFWSA-N	431.536	0.513	0	40	ICAB	
C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1ccc2c(c1)OCCO2	12993699	ZPTDMTHUFMLLMS-GFCCVEGCSA-N	433.442	0.826	0	40	ICAB	
CCc1cccc(OC[C@@H](O)Cn2c(NCCC(=O)O)nc3c2c(O)nc(=O)n3C)c1	23115151	WKBCGMQWVPEQDU-ZDUSSCGKSA-N	431.449	0.725	0	40	ICAB	
Cc1nn(C)cc1[C@@H]1[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21	36621392	PMQMYTKXFOJWFH-KNXALSJPSA-N	430.494	0.626	0	40	ICAB	
C[C@@H]1CN(c2ccccc2NC(=O)N2CCN(CCS(N)(=O)=O)CC2)C[C@@H](C)O1	78975287	CWLNMQUJEXRRPR-HZPDHXFCSA-N	425.555	0.738	0	40	ICAB	
CC(C)OCCOC[C@@H](O)CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O	78987029	MDFABPAEKZGINR-LAUBAEHRSA-N	439.484	0.854	0	40	ICAB	
CCOCCOc1ccc(S(=O)(=O)N2CCOC[C@H]2C(=O)NCC(=O)OCC)cc1	95467488	OWIBAKQIFOJTPP-KRWDZBQOSA-N	444.506	0.171	0	40	ICAB	
CS(=O)(=O)Cc1cccc(C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1	257254715	KEIXDDXVGHRVPE-UHFFFAOYSA-N	431.513	0.753	0	40	ICAB	
CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NC2CCN(c4nc(C)c(C)c(O)n4)CC2)[C@H]3C1=O	257367382	GFNSCLYFTCNYQQ-TXXWUTRGSA-N	427.505	0.686	0	40	ICAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1	260716950	HDLGUBFQMRDILH-MAUKXSAKSA-N	441.550	0.599	0	40	ICAB	
O=C1NC2(CCCCC2)C(=O)N1CC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	8428548	OYVQHVDDPYAWSU-GJZGRUSLSA-N	427.523	0.436	0	40	ICAB	
CC(=O)N1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccc(OC(F)(F)F)cc3)[C@H]3CO[C@@H]2O3)CC1	12483096	PWNDBFKJQHJEAS-IEWDOMPSSA-N	445.438	0.692	0	40	ICAB	biogenic,in-vitro
COc1cc(CCC(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC	13001309	QYJAVZATEHODQA-CQSZACIVSA-N	429.491	0.834	0	40	ICAB	
COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cc(C)on3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	35290012	PFUGDUGIUYSBSK-WRPNDASFSA-N	432.477	0.633	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)NC[C@H]2CCCN2c2nc3ccccc3o2)n(C)c1=O	206775082	KDQGLGMNGLUFIE-CYBMUJFWSA-N	437.460	0.360	0	40	ICAB	
CC(=O)NCCCC[C@H](N)C(=O)NCC1(O)CCN(c2ccnc3ccncc23)CC1	257266814	MEQDTODYYXZTCR-SFHVURJKSA-N	428.537	0.711	0	40	ICAB	
COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O	257438092	HQQUZVFMUSCUJS-GTVLSUKOSA-N	446.408	0.395	0	40	ICAB	biogenic
CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	8719281	UFEQNUWEBHDDII-CZUORRHYSA-N	449.485	0.925	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(C)cc2)CC1	9110327	HKFQWGZTCAMZSU-INIZCTEOSA-N	442.520	0.314	0	40	ICAB	
COC(=O)C1CCN(S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)CC1	11906121	XBNDSXZPEGQAHM-UHFFFAOYSA-N	446.503	0.335	0	40	ICAB	
CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	12380039	SJJNMJCLZYZKRT-NWZZKEMCSA-N	429.381	0.877	0	40	ICAB	
Cn1c(=O)c2c(nc(NCC(=O)O)n2C[C@H](O)COc2ccccc2Cl)n(C)c1=O	16839450	NFHPPOVOSQWJPV-JTQLQIEISA-N	437.840	0.024	0	40	ICAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CC(=O)N(Cc2ccco2)C1	18151369	RKSSSFHKEWFXMR-KRWDZBQOSA-N	447.513	0.965	0	40	ICAB	
CC(=O)N1C[C@H](c2ccc(CN(C)S(=O)(=O)c3cn(C)cn3)cc2)[C@@H](C(=O)N(C)C)C1	19698965	RJGQHWMSSLEPRH-MOPGFXCFSA-N	447.561	0.891	0	40	ICAB	
CCS(=O)(=O)N(CC(=O)NCCCN1CCN(C)CC1)c1ccc2c(c1)OCCO2	22829991	FKXGERFCJKQNIR-UHFFFAOYSA-N	440.566	0.368	0	40	ICAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NCCN2CCOCC2)cc1C	28210234	IGYSUJXFGABOIJ-INIZCTEOSA-N	425.507	0.132	0	40	ICAB	
CCCn1c(N)c(C(=O)CN2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(=O)n(C)c1=O	32894953	MQPZTXQLYORDGD-OAHLLOKOSA-N	443.552	0.919	0	40	ICAB	
COc1ccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(N3CCOCC3)nc2)cc1OC	72321835	JPTRDOSQBCNJNL-XWOARTFESA-N	443.500	0.943	0	40	ICAB	biogenic,in-vitro
CC[C@@H](C)[C@H](N)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O	95535619	WLDVPWVIEXLOPP-CTASWTNQSA-N	432.587	0.329	0	40	ICAB	
COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCC(=O)N2CCCCCC2)cc1	9539812	MGEYZUAOUNPMEC-QAPCUYQASA-N	440.518	0.765	0	40	ICAB	
COC(=O)c1ccc(NC(=O)Cn2c(=O)ncc3c2cnn3[C@@H]2CCS(=O)(=O)C2)cc1	32616628	SKQVLXSLKRBQTE-CQSZACIVSA-N	445.457	0.378	0	40	ICAB	
Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC4Cc5ccccc5C4)[C@@H](O)[C@H]3O2)cn1	225517468	LJDPDTYKENNFMQ-XCWFNORRSA-N	426.517	0.469	0	40	ICAB	biogenic,in-vitro
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3nnn(-c4ccc(F)cc4)c3C)[C@H]2O)CC1	257226585	FLGOGBOYXZOLAI-SFHLNBCPSA-N	444.511	0.891	0	40	ICAB	
CC(C)(C)OC(=O)NCCCCC(=O)N[C@@H]1CC[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O	257339463	ZBVQEYXZBIWSPU-KFZJALRRSA-N	440.497	0.185	0	40	ICAB	
CN(C1CN(c2ccc3nncn3n2)C1)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	952989192	ACKFIOKALYVESW-UHFFFAOYSA-N	441.473	0.287	0	40	ICAB	
O=C(OCn1nnc2ccccc2c1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	3446001	GQJYNQMUEBZCLG-UHFFFAOYSA-N	430.442	0.627	0	40	ICAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCN(C)C)c(=O)c2[C@@]12C(=O)N(C)c1ccccc12	9410069	ZUYKACVALMJBLW-HSZRJFAPSA-N	438.484	0.717	0	40	ICAB	
Cn1cccc1C(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1	9789088	IHABOMFTGKHVOV-UHFFFAOYSA-N	427.866	0.847	0	40	ICAB	
Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCC(C(N)=O)CC1	11904761	GEUHMPCVSODQGV-UHFFFAOYSA-N	429.520	0.256	0	40	ICAB	
COc1ccc(C(=O)NC2CCN(C(C)=O)CC2)cc1S(=O)(=O)N1CCOCC1	12922049	MMHRADAHSFMCPE-UHFFFAOYSA-N	425.507	0.457	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2nc(C)c3ccccc3c2=O)CC1	13006996	CGXJODQTSVHGGV-UHFFFAOYSA-N	445.501	0.843	0	40	ICAB	
COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1S(N)(=O)=O	13070684	HAPHADVEBZSHLA-UHFFFAOYSA-N	445.544	0.551	0	40	ICAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)COC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1	19417717	HHHJOFBPDBNSRV-HNNXBMFYSA-N	447.469	0.326	0	40	ICAB	
C[C@H](C(=O)NC[C@@H](C)n1cncn1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2	36719362	KVAZPXOVQRLJKE-PZPWOCDFSA-N	425.493	0.908	0	40	ICAB	
C[C@@]1(O)C[C@H](O)CN(C(=O)CC2(CC(=O)O)CCCC2)C[C@H]1n1cnc2c(N)ncnc21	257265703	LZXZCKGXNUKNEK-LRDNONRASA-N	446.508	0.719	0	40	ICAB	
CCOC(=O)[C@H]1CN(c2ncccn2)C[C@@H]2CN(C(=O)c3ccnc(F)c3)CCN2C1	585108146	BSFUZRSYBJZOAB-SJORKVTESA-N	428.468	0.837	0	40	ICAB	
COCCn1c(C)cc2c(c1=O)[C@]1(C(=O)N(C)c3ccccc31)C(C(=O)OC)=C(N)O2	9409520	IDCZZNRVTRLYMC-QFIPXVFZSA-N	425.441	0.801	0	40	ICAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	9591260	DVRNUMIFDJCLQZ-UHFFFAOYSA-N	434.518	0.525	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCOCC3)C2)c1	13566293	CLLJQHDYHXVUDD-INIZCTEOSA-N	441.550	0.553	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCN3C(=O)[C@H]3CC=CCC3)[nH]c2=O)C1	19583815	JYEAVPZCPZDXDT-WMLDXEAASA-N	435.550	0.954	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12	104842726	LQIIGBJEKXOORT-HXHYMRLSSA-N	448.435	0.258	0	40	ICAB	
O=C1N[C@]2(CCC(=O)N(CC(=O)N3CCN4CCCC[C@H]4C3)CC2)Nc2ncccc21	247813220	CDTLXDXFABSPOH-AOMKIAJQSA-N	426.521	0.642	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	575425905	ISCZPLBPTMMQTB-HUUCEWRRSA-N	436.577	0.173	0	40	ICAB	
O=c1oc2ccccc2n1CCCNC[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O	585291303	NELBDFQNWOIGNH-CTNGQTDRSA-N	447.513	0.371	0	40	ICAB	
Cc1noc(C)c1CC(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977793	JXUUIOAEUPHRMD-KJWYOANISA-N	434.449	0.373	0	40	ICAB	
Cc1cn(CCCCCCOC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O	5845695	UVESXBZNKCZENA-ZDUSSCGKSA-N	427.458	0.033	0	40	ICAB	
CCOC(=O)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1	8775138	ZXVDVLNNICTZNT-UHFFFAOYSA-N	426.477	0.761	0	40	ICAB	
COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)C2=O)cc1	8988529	OHUHDJSLFONJGD-OAQYLSRUSA-N	440.412	0.652	0	40	ICAB	
Cn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1[C@H]1CCS(=O)(=O)C1	9155210	WSXMYUVOVVASRQ-QWHCGFSZSA-N	438.531	0.766	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(C)cc2)cc1	9600230	TVFPYCZBEYDRAH-LJQANCHMSA-N	447.513	0.783	0	40	ICAB	
Cn1c(C(=O)N2CCC(c3nc(-c4ccsc4)cc(=O)[nH]3)CC2)cc(=O)n(C)c1=O	19288686	FVFJCOYMPPZTKZ-UHFFFAOYSA-N	427.486	0.916	0	40	ICAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1	24752700	DVXPQRIBGHVRHO-UHFFFAOYSA-N	434.518	0.850	0	40	ICAB	
O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)NCc3cccnc3)c2)C1	31772803	BYYPUUCADJRJIW-INIZCTEOSA-N	430.529	0.521	0	40	ICAB	
CN(C)c1nc(N)nc(COC(=O)c2sccc2S(=O)(=O)N2CCSCC2)n1	58157015	RKQPRYNXVIMYNV-UHFFFAOYSA-N	444.564	0.676	0	40	ICAB	
CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)N2CCN3C(=O)N(CC)C(=O)[C@@H]3C2)C1	79024852	MIRNBXGVDIISIY-IRXDYDNUSA-N	427.461	0.679	0	40	ICAB	
O=C(NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C1CCC(Cn2cnnn2)CC1	583652749	PMUMDPLNZHYFQZ-CHPDAQJUSA-N	425.537	0.877	0	40	ICAB	biogenic
O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)N[C@@H]1CCS(=O)(=O)C1	3531396	VXEJSIJFKFSDEH-GCJKJVERSA-N	441.509	0.980	0	40	ICAB	
Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)nc2n1	9823263	IHLAEHZOMPCKJV-UHFFFAOYSA-N	432.462	0.787	0	40	ICAB	
O=C(C[C@H]1NC(=O)N(C[C@@H](O)COc2cc(Cl)ccc2Cl)C1=O)N1CCOCC1	24991228	LOLVPYPYHGYOSK-TZMCWYRMSA-N	446.287	0.902	0	40	ICAB	
CCCn1c(N)c(NCCN2CCOCC2)c(=O)n(CC(=O)NCc2ccccc2)c1=O	25424168	GCXRJUZNMVDKOJ-UHFFFAOYSA-N	444.536	0.063	0	40	ICAB	
O[C@H](CSc1nnnn1-c1ccccc1)[C@@H](O)[C@H](O)c1cnn(-c2ccccc2)n1	35306686	XNJPYKFXNHNMQM-KZNAEPCWSA-N	425.474	0.791	0	40	ICAB	
CN(C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)S(=O)(=O)c1ccc2c(c1)OCCO2	59369060	PXFDGDKRWOLQLY-UHFFFAOYSA-N	439.471	0.103	0	40	ICAB	
CN1CCN(C(=O)Cn2ccc(NC(=O)NCc3ccc(N4CCCC4)nc3)n2)CC1	95406033	ZGLWRXLPKGFWSB-UHFFFAOYSA-N	426.525	0.974	0	40	ICAB	
CCN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@@H]3C1=O	100167941	SMLDDWHDCGOXMO-SVQXRNPESA-N	437.500	0.382	0	40	ICAB	
CCCCn1c(N)c(N(C)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)[nH]c1=O	8772252	UTLQVLXXWOXDMF-UHFFFAOYSA-N	449.533	0.980	0	40	ICAB	
Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O	9124257	UCYPURHGRJBPSY-UHFFFAOYSA-N	444.923	0.833	0	40	ICAB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9468567	VGDLAMWPASBYKP-UHFFFAOYSA-N	435.488	0.895	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1	14372488	OYFAZQATEHOTGA-UHFFFAOYSA-N	444.517	0.804	0	40	ICAB	
CN(CCO)C(=O)c1cc([C@H]2CN(C(=O)CN3CCOCC3)CCO2)nc2ccccc12	19759462	MMBHGCFEMJMILO-OAQYLSRUSA-N	442.516	0.531	0	40	ICAB	
Cn1c(N)c(C(=O)CN(c2nccs2)S(=O)(=O)c2ccccc2)c(=O)n(C)c1=O	24877302	KQXLYQCWSCTUKZ-UHFFFAOYSA-N	435.487	0.201	0	40	ICAB	
CS(=O)(=O)Nc1ccc(-n2nnc(C(=O)N3CCN(c4ccccn4)CC3)c2N)cc1	33436004	GIQKNRONQDUGHE-UHFFFAOYSA-N	442.505	0.578	0	40	ICAB	
CN(C)CCn1cc(NC(=O)C(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)cn1	83851153	PUNRSOCTYMPJPE-UHFFFAOYSA-N	434.522	0.223	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1	224261944	PJZKWATWPIWWNH-UHFFFAOYSA-N	433.552	0.104	0	40	ICAB	
CCCC[C@H](N)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)CC(C)C)CC1	643551816	WSZQFYBTSFTJNI-CTAFRAEOSA-N	445.601	0.100	0	40	ICAB	
N=c1nc(O)c2c(CCc3ccc(C(=O)N[C@@H](CCC([O])=O)C(=O)O)cc3)c[nH]c2[nH]1	1857776209	SCVNUNYZBRREMY-ZDUSSCGKSA-N	426.409	0.782	0	40	ICAB	
Cn1c(=O)n(CC(N)=O)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1	8710220	RIOOZMZPJCMYGB-UHFFFAOYSA-N	433.266	0.686	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccccc2)cc1	12080619	ZYWJGQGGPPLGKU-SFHVURJKSA-N	433.486	0.475	0	40	ICAB	
COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(C)cc1	12080793	YYXQRNFNWJIQCR-LJQANCHMSA-N	447.513	0.783	0	40	ICAB	
Cc1ccc(OC[C@@H](O)Cn2c(NCCN(C)C)nc3c2c(O)nc(=O)n3C)cc1C	23115135	TZXMAWYHVCLSOI-HNNXBMFYSA-N	430.509	0.866	0	40	ICAB	
Cn1ccnc1[C@@H](NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1cccc(F)c1	23779956	BHSQSDPBKVKMBU-YJBOKZPZSA-N	447.492	0.930	0	40	ICAB	
O=C(c1cc(C2CC2)on1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	26694183	MIQJMZOUXKYPCY-UHFFFAOYSA-N	447.517	0.930	0	40	ICAB	
CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCN1CCOCC1)O2	30944435	OHGDULBJQVGXEM-GOSISDBHSA-N	425.551	0.960	0	40	ICAB	
CCCCn1c(N)c(N(CCOC)C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c(=O)[nH]c1=O	32988045	SKJJQDXQFYMELM-CQSZACIVSA-N	447.492	0.540	0	40	ICAB	
CC(C)CS(=O)(=O)Nc1ccc([C@H]2OCC(=O)N(CC(=O)N(C)C)[C@@H]2CO)cc1	72321317	OVPVCFFRHKNDQS-VQIMIIECSA-N	427.523	0.433	0	40	ICAB	biogenic,in-vitro
O=C(CN1CCN2C(=O)C(=O)NC[C@@H]2C1)Nc1ccccc1C(=O)Nc1ccc(F)cc1	79023204	UEOBZDHKDLMUED-MRXNPFEDSA-N	439.447	0.659	0	40	ICAB	
C[C@H]1CN(c2nccn3cnnc23)C[C@@H]1C(=O)N1CCCN(CC(=O)N2CCCC2)CC1	84714233	WKCSJCWATKADLL-ROUUACIJSA-N	440.552	0.353	0	40	ICAB	
CCOCCN(C[C@H](C)C(=O)OC)C(=O)c1cnc2c(c1CC)c(=O)n(C)c(=O)n2C	89280377	WMADGKNBMOSPLQ-ZDUSSCGKSA-N	434.493	0.482	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@]2(C)[C@H](C(=O)OCC)C(=O)[C@H](C(=O)OCC)[C@H]12	104283018	QYAJLZLIZRFMEL-LRZXAXKPSA-N	440.445	0.492	0	40	ICAB	
CCCCn1c(N)c(N(CC)C(=O)CN(C)S(=O)(=O)c2cccs2)c(=O)[nH]c1=O	12846942	SBVLAOHEBQOSCJ-UHFFFAOYSA-N	443.551	0.654	0	40	ICAB	
CCCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1	13069303	ZGMMTECVDXSCHW-QRWLVFNGSA-N	437.518	0.888	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1	16832145	YNGOZRJPDGJMAW-UHFFFAOYSA-N	446.485	0.811	0	40	ICAB	
COc1cccc(CC(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CN(S(C)(=O)=O)CC4)C2)c1	19564093	KJPGBDPRRPJLBQ-HNNXBMFYSA-N	446.529	0.655	0	40	ICAB	
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(CO)o3)CN21)NCc1ccccc1	22936792	QDKSRJDHSCPBLQ-UEXGIBASSA-N	426.517	0.899	0	40	ICAB	biogenic,in-vitro
C[C@@H]1CN(S(=O)(=O)CCNC(=O)C2=NN(Cc3ccccc3)C(=O)CC2)C[C@@H](C)O1	69967573	ISHVJDJAFDQMOS-HZPDHXFCSA-N	436.534	0.720	0	40	ICAB	
COCCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC(O)(c4cccnc4F)CC2)[C@@H]3C1=O	72340073	RRLICWLSGWJGFJ-OVCNXMPXSA-N	445.491	0.849	0	40	ICAB	
CN(C)CC(=O)N1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC(=O)N(C)C)[C@H]2CC1	96145848	MXIPLLJAIPQTCO-HOTGVXAUSA-N	438.550	0.079	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)N(Cc3cccc(F)c3)C2=O)CC1	96232093	SGYXAARYXZNGJJ-HNNXBMFYSA-N	426.470	0.130	0	40	ICAB	
O=S(=O)(c1c[nH]cn1)N1CCCN(S(=O)(=O)c2cccc3nsnc23)CC1	238847079	IOHCZJAUPTXVCQ-UHFFFAOYSA-N	428.521	0.500	0	40	ICAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CN3CCOCC3)CC[C@@H]2Oc2ccccc2)CC1	257320563	VXJNFWMKVMHMGV-UNMCSNQZSA-N	444.576	0.779	0	40	ICAB	
COc1ccc(NC(SCC(=O)N2CCOCC2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409377214	GVMOXPBQMVEEBW-UHFFFAOYSA-N	448.501	0.961	0	40	ICAB	
O=C(Nc1ccc2c(c1)OCO2)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cc(F)cn1)CO2	2332243147	MKVILWZRLPTSJZ-AWEZNQCLSA-N	438.437	0.851	0	40	ICAB	
COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(N2CCOCC2)cc1	951732	JZCHYBKBNGIEGJ-QGZVFWFLSA-N	426.473	0.925	0	40	ICAB	
O=c1c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2cc(O)cc(O)c12	3126309	ISQRJFLLIDGZEP-FARZLIQASA-N	432.381	0.050	0	40	ICAB	
O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1)Nc1nccs1	9582222	YTUJTEUKLIHBRX-WCQYABFASA-N	429.451	0.588	0	40	ICAB	
O=C1CCCN1c1ccc(S(=O)(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	23718104	QMBLRNPPODJMDC-INIZCTEOSA-N	427.548	0.307	0	40	ICAB	
O=C(NCCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1)c1ccc2ccccc2c1	24745495	SYZHOMDBJSRQRA-UHFFFAOYSA-N	438.528	0.963	0	40	ICAB	
O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)NCc3ccncc3)c2)C1	31772808	QZUAWHOYOJYLSL-INIZCTEOSA-N	430.529	0.521	0	40	ICAB	
COCCN(C)S(=O)(=O)NC1CCN([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1	78806228	LOSHNEAYVBTYBQ-GOSISDBHSA-N	438.550	0.191	0	40	ICAB	
NC(=O)C1CCN(c2ncccc2CNC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)CC1	591596117	DZSSHRVNLBTWMQ-RBUKOAKNSA-N	430.553	0.524	0	40	ICAB	
Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C	4040183	SHCDMMPFJOFMLL-UHFFFAOYSA-N	430.896	0.837	0	40	ICAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@H]2C1=O	8438757	GTGQRWQUWXPFBW-YJPQMCDFSA-N	429.381	0.739	0	40	ICAB	
CCCCn1c(N)c(N(CC)CC(=O)NC[C@@H]2COc3ccccc3O2)c(=O)[nH]c1=O	9614193	BQJPEJVHGXUBIX-CQSZACIVSA-N	431.493	0.701	0	40	ICAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1	17540022	MBWLLFHEIFOBBW-MGPUTAFESA-N	435.502	0.640	0	40	ICAB	
Cn1c(NCCN2CCOCC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C	19727774	PYPPXYLGRBYOEH-UHFFFAOYSA-N	432.912	0.880	0	40	ICAB	
C[C@@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)N1CC(=O)Nc2ccccc21	24973925	PDMFTXCEPSIXNA-GFCCVEGCSA-N	430.442	0.401	0	40	ICAB	
Cc1sc2nc(CN3CCN(Cc4cc(=O)n(C)c(=O)n4C)CC3)[nH]c(=O)c2c1C	32865285	AARLCTKGCSZWBU-UHFFFAOYSA-N	430.534	0.317	0	40	ICAB	
COC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C1=O	33431507	XZLJORAYJMYZOG-YCRREMRBSA-N	447.141	0.971	0	40	ICAB	
CCCS(=O)(=O)N1CCCC[C@H]1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O	40151322	LXBPHUYGOPCCJJ-HNNXBMFYSA-N	428.555	0.952	0	40	ICAB	
CN1Cc2nnc(C(=O)NC3CCCCC3)n2C[C@@]12CCN(C(=O)c1ccn(C)n1)C2	306144054	YUUIIFYLQGCCQZ-NRFANRHFSA-N	426.525	0.804	0	40	ICAB	
COC(=O)c1c(OC)ccc(S(=O)(=O)NC[C@@H]2CCC[C@@]23NC(=O)NC3=O)c1OC	537841796	PAJUGNMBGBAIAX-XTZNXHDOSA-N	441.462	0.147	0	40	ICAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	3411044	PHNGKUNIIKIALH-UHFFFAOYSA-N	434.518	0.774	0	40	ICAB	
CCN(CC)c1ncc2c(=O)[nH]c(C3CCN(C(=O)CCn4cnnn4)CC3)cc2n1	19526525	QJAKZIPKRWIXNA-UHFFFAOYSA-N	425.497	0.947	0	40	ICAB	
O=C(NCCO)c1sc2ccccc2c1[C@@H]1CN(C(=O)CN2CCOCC2)CCO1	19697646	PHGOMLKLKAXVSK-INIZCTEOSA-N	433.530	0.856	0	40	ICAB	
NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	20572316	SKXPXFPKMWAWBT-SCDZQZPHSA-N	432.864	0.115	0	40	ICAB	
CC1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O	23718320	CBKXXNJYHRDXLF-UHFFFAOYSA-N	438.506	0.442	0	40	ICAB	
CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1cc(=O)n(C)c(=O)n1C	32865212	JUZKYTVWCYBSHC-YVEFUNNKSA-N	448.501	0.281	0	40	ICAB	
O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21	36358632	HCRVMOPEPCCSFT-LIRRHRJNSA-N	435.502	0.656	0	40	ICAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C)CC2)N[C@H]1c1ccc(OC)c(OC)c1OC	49757734	WQIVVYPEDUEICF-CVEARBPZSA-N	434.493	0.666	0	40	ICAB	
O=c1c2cc3c(=O)n(CCN4CCCCC4)c(=O)c3cc2c(=O)n1CCN1CCCCC1	59484439	WIUDMRBXJBHDJV-UHFFFAOYSA-N	438.528	0.884	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)ccc12	64219763	RIQBSCOBOICSFR-RWBBEJTFSA-N	432.381	0.050	0	40	ICAB	
COc1ccc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)nn1	223811689	ULFKJNMIKCSYFC-UHFFFAOYSA-N	431.474	0.650	0	40	ICAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)C1=O	9503463	PPDXVLDSYJRZOX-LIRRHRJNSA-N	445.505	0.833	0	40	ICAB	
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	9783741	ABAPHAGLANRBEN-MRXNPFEDSA-N	427.486	0.760	0	40	ICAB	
COC(=O)[C@H](C)OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	11322866	CKFGZACQHNIUHX-HNNXBMFYSA-N	426.491	0.713	0	40	ICAB	
COc1ccc(CCC(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1	12445021	JRTODCPVFLEXOC-UHFFFAOYSA-N	433.534	0.686	0	40	ICAB	
O=C(CN1C(=O)CCC1=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	13017751	CBZYBCPKIQFCQC-UHFFFAOYSA-N	444.307	0.431	0	40	ICAB	
CN(C)S(=O)(=O)N1CCCC[C@@H]1c1cc(C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1	19743658	PZCLPBRZUFCUGD-GFCCVEGCSA-N	449.455	0.984	0	40	ICAB	
COc1ccccc1Nc1nc(N)nc(CN2CCN(CC(=O)N3CCCC3)CC2)n1	21672021	QWSUAZVFHYZKBV-UHFFFAOYSA-N	426.525	0.946	0	40	ICAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1	22915135	ABANOLAQNZCEIT-QGZVFWFLSA-N	429.521	0.227	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c(C)c1	575422326	BFYITAWFDMODGE-LSDHHAIUSA-N	436.577	0.173	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)N(CC1CC1)C(=O)[C@H]1CN(C)CCN12	1772595634	IJYWVTVWOFLGBP-QGZVFWFLSA-N	437.566	0.640	0	40	ICAB	
Cn1c(N)c(-c2c(-c3ccc(Cl)s3)[nH]c3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	9530423	CRMZCAZKRFJYRV-UHFFFAOYSA-N	448.892	0.594	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2C(=O)c2ccc3c(c2)OCO3)cc1	12080736	MIZGFHNVMAQKCI-IBGZPJMESA-N	441.440	0.655	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)Cc2csc(NC(=O)c3ccc(=O)[nH]c3)n2)cc1	12440104	HREYWHZKLVAYSL-UHFFFAOYSA-N	433.471	0.912	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1	12526150	LUTWGVWWKFGBCN-UHFFFAOYSA-N	434.517	0.847	0	40	ICAB	
CN(C(=O)CN1CCN(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13057268	BBLRTUDOMAZOMV-UHFFFAOYSA-N	448.527	0.952	0	40	ICAB	
CCCCN(C(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O	13148796	WDRTZQYOQPZFIO-ZIAGYGMSSA-N	431.493	0.613	0	40	ICAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1cccnc1	13725933	CDPWDCPBNJPODH-GFCCVEGCSA-N	425.488	0.881	0	40	ICAB	
COc1ccc(N2C(=O)C(=O)N(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1	25046803	GYCXKAOYKODDSB-AWEZNQCLSA-N	435.458	0.169	0	40	ICAB	
Cc1nn(C)cc1[C@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21	36621391	PMQMYTKXFOJWFH-XZJROXQQSA-N	430.494	0.626	0	40	ICAB	
COC(=O)c1nnn(C2CCN(C(=O)[C@H](C)NC(=O)c3cccs3)CC2)c1C(=O)OC	40151079	JZGSDTVZHMUFIJ-NSHDSACASA-N	449.489	0.895	0	40	ICAB	
COc1ccc([C@]2(C)NC(=O)N(NC(=O)CN3CCC(C4OCCO4)CC3)C2=O)cc1	69207154	UULNAPXGKGIOCR-NRFANRHFSA-N	432.477	0.578	0	40	ICAB	
CNC(=O)CN1Cc2c(C(=O)NC[C@@H]3CCCO3)ncn2-c2ccccc2S1(=O)=O	96147471	WALZUXPROSPDBW-ZDUSSCGKSA-N	433.490	0.031	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)ccc12	521205742	RIQBSCOBOICSFR-ODKKXURNSA-N	432.381	0.050	0	40	ICAB	
CCCCn1c(N)c(N(C)C(=O)CCn2cnc3c(C)cccc3c2=O)c(=O)[nH]c1=O	8772604	ZRDUJXBICUNUSV-UHFFFAOYSA-N	426.477	0.990	0	40	ICAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	9873419	CBTRDONSUPSYCK-CQSZACIVSA-N	426.516	0.789	0	40	ICAB	
COCCN(C(=O)CCC(=O)Nc1nccs1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	13039575	HGIJPEPAQLBONT-UHFFFAOYSA-N	438.510	0.630	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3C)c(OC)c1OC	16849963	XWYODFBORAKVCW-UHFFFAOYSA-N	427.479	0.760	0	40	ICAB	
CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	36386238	GGLBBIXHMMIHLB-UHFFFAOYSA-N	440.522	0.388	0	40	ICAB	
COC(CNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1)OC	56945215	OZAHVSKANZJOKI-SFHVURJKSA-N	430.505	0.994	0	40	ICAB	
Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2c[nH]cn2)CC1	238810844	AGMNJOAJGAIUIL-UHFFFAOYSA-N	430.556	0.889	0	40	ICAB	
C[C@@H](NC(=O)c1ccc2nnnn2c1)c1ccc(CNC(=O)c2ccc3nnnn3c2)cc1	541497461	DBZVGDVHZORGJR-CYBMUJFWSA-N	442.443	0.983	0	40	ICAB	
COC(=O)Nc1ccc(S(=O)(=O)NC2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	575618083	YXJNBZVJBLWEPN-HNNXBMFYSA-N	431.536	0.795	0	40	ICAB	
C[C@H](OC(=O)C1=COCCO1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9579851	VZKQPWNEWJIXFF-ZDUSSCGKSA-N	426.447	0.466	0	40	ICAB	
COc1cccc(OCC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)c1	12444782	OLTXYTJPIMIZEL-UHFFFAOYSA-N	434.518	0.737	0	40	ICAB	
CC1(C)NC(=O)N(CCCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O	14198376	XLEBWLNKXNUTJD-UHFFFAOYSA-N	440.497	0.769	0	40	ICAB	
O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccc3CN3CCOCC3)cc2[nH]c1=O	23402340	HIZJIISSPBOYFC-UHFFFAOYSA-N	430.486	0.527	0	40	ICAB	
COc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1	69952005	MOLRHNZZJGXWQS-CYBMUJFWSA-N	427.504	0.515	0	40	ICAB	
Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)CCn3cnc4ccccc4c3=O)n2)n1	77196950	QTEDUFYSOHSLCS-UHFFFAOYSA-N	433.472	0.962	0	40	ICAB	
COC(=O)c1cn([C@@H]2CCCN(C(=O)Cc3csc(N4CCCNC4=O)n3)C2)nn1	95941058	FZMPGJDTTNAMCI-CYBMUJFWSA-N	433.494	0.847	0	40	ICAB	
O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)C12CC3CC(CC(C3)C1)C2	245241482	FRAFPDLFQRAJKO-PMMGBEAQSA-N	429.477	0.593	0	40	ICAB	
COc1ccc(OC)c(N2C(=O)[C@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	409292010	RSYLUHCCJVPJTB-MXTNKPTQSA-N	431.397	0.969	0	40	ICAB	
Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](N)CO)ccc12	2517192	IZBGRBDFCWTGBH-ROUUACIJSA-N	425.441	0.793	0	40	ICAB	
CN(C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)[C@H]1CCS(=O)(=O)C1	9076818	QOFPXEKEQXTXRP-INIZCTEOSA-N	437.518	0.711	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2)cc1C	9600461	ZWTIWSMHRRVRJF-LJQANCHMSA-N	447.513	0.783	0	40	ICAB	
O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CCN(c2ncccn2)CC1	13127033	ZXLOFKXNLPYZHM-CYBMUJFWSA-N	438.535	0.278	0	40	ICAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(CC(=O)N(C)C)CC1)cn2CC(=O)O	36360359	IKWIQRSGIADUCK-HXUWFJFHSA-N	432.477	0.566	0	40	ICAB	
CCc1c(C(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)cnn1-c1ccc(OC)nn1	48265495	WERIYIWPVODPOZ-YJBOKZPZSA-N	430.509	0.700	0	40	ICAB	
O=S1(=O)CC[C@H](S(=O)(=O)N2CCN([C@@H]3CCN(Cc4ccccc4)C3)CC2)C1	108157254	YGCAFYIFNHUXSA-MOPGFXCFSA-N	427.592	0.395	0	40	ICAB	
O=S1(=O)CC[C@H](N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc3cccnc23)C1	575425687	HHQYDDWGKUJPBY-GASCZTMLSA-N	444.556	0.600	0	40	ICAB	
CSc1nnc(C)c(=O)n1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	8860129	CVWLYOSFDSMJKK-UHFFFAOYSA-N	440.503	0.504	0	40	ICAB	
CCN(C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)[C@@H]1CCS(=O)(=O)C1	12850046	HNTNWXFELACRCO-LSDHHAIUSA-N	439.559	0.883	0	40	ICAB	
COc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)NC[C@H]3CCCO3)CC1)CNC2=O	19562785	OKLVNMOLNLEKTR-ZHRRBRCNSA-N	431.489	0.864	0	40	ICAB	
CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)NCCCN1CCOCC1	22253080	DLZRILKSOIWVME-UHFFFAOYSA-N	429.539	0.942	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CCC(=O)NC(=O)NC2CCCC2)CC1	84025674	JEQMWEQSFKZSSM-UHFFFAOYSA-N	427.527	0.756	0	40	ICAB	
CN(C)C(=O)CN1C[C@@]23CN(C(=O)Nc4cccc(Cl)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3	96146109	RBOJQQKEFYQZGI-VKJFTORMSA-N	442.925	0.817	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cc(-n4cncn4)ncn3)CC2)cc1	206903162	OIQZXMFFSLTOQL-UHFFFAOYSA-N	442.505	0.270	0	40	ICAB	
COC(=O)c1cc(NC(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)cc(C(=O)OC)c1	3383658	FURAAKXUWDOALM-UHFFFAOYSA-N	431.401	0.932	0	40	ICAB	
CC(=O)N1CCN(C(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)CC1	9569012	UEUBHNFDBJHOCN-UHFFFAOYSA-N	444.492	0.946	0	40	ICAB	
CN1C[C@@H](C(=O)N2CCC(c3nc(N4CCCC4)ncc3S(C)(=O)=O)CC2)CC1=O	12133322	NGVXDAMJOYNHLO-HNNXBMFYSA-N	435.550	0.665	0	40	ICAB	
COc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	12444780	GMJZZOAQXSUKBC-UHFFFAOYSA-N	434.518	0.737	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)n(C)c1=O	12540984	PCWRFFSFJBIOSV-UHFFFAOYSA-N	436.925	0.493	0	40	ICAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	12947350	KOZGZASBNUANDH-UHFFFAOYSA-N	445.501	0.934	0	40	ICAB	
O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)N1CCNC1=O	13988494	OOYAPVUGYSDGTD-UHFFFAOYSA-N	431.518	0.763	0	40	ICAB	
COC[C@@H](O)CN(C)CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1	72296494	ZEKGOLHOVDKMLA-HNNXBMFYSA-N	446.470	0.727	0	40	ICAB	
COC(=O)CN(C)CCNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(C)cc1	89639073	YJOITINLPQWZMU-INIZCTEOSA-N	431.580	0.616	0	40	ICAB	
CC(=O)O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](CNC(=O)C(F)(F)F)O1	5574434	KMKLIKYVQZRGBT-RGOKHQFPSA-N	438.277	0.322	0	40	ICAB	
Cc1nn(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N(C)C	8920401	VEINDUMZFNNHEV-MRXNPFEDSA-N	446.595	0.709	0	40	ICAB	
CCOC(=O)CNC(=O)CSc1nc(C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C	9517468	NATQIMFTXOOWGC-UHFFFAOYSA-N	449.533	0.846	0	40	ICAB	
CCc1cccc(OC[C@@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)c1	10385235	URUIWXONNUTUFC-HNNXBMFYSA-N	429.477	0.262	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2)cc1	12140202	IKOIYYCWHTZGDB-IBGZPJMESA-N	447.513	0.865	0	40	ICAB	
COCCn1nc(C(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)ccc1=O	22901589	APUMPCIKFCAQOV-UHFFFAOYSA-N	430.490	0.959	0	40	ICAB	
COc1cc(CNC(=O)NCc2ccc(N3CCOCC3)nc2)ccc1OCC(N)=O	40119661	KVYKIOCUQMZXRL-UHFFFAOYSA-N	429.477	0.790	0	40	ICAB	
C[C@@]1(c2ccc(C(=O)N3CCCN(CC(=O)N4CCCC4)CC3)cc2)NC(=O)NC1=O	72311852	HGNABYAJRSWGEH-QFIPXVFZSA-N	427.505	0.512	0	40	ICAB	
COc1cc2c3cnn(CN4CCN(S(C)(=O)=O)CC4)c(=O)c3n(C)c2cc1OC	79495316	YUFPDTNPLSWYGI-UHFFFAOYSA-N	435.506	0.440	0	40	ICAB	
O=S1(=O)CC[C@H](NC2CCN(S(=O)(=O)c3cnn(Cc4ccccc4)c3)CC2)C1	97163885	IPTNXMFVMQVJQX-SFHVURJKSA-N	438.575	0.861	0	40	ICAB	
COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O	5742785	NEPMMBQHELYZIW-OYVUGHGZSA-N	448.424	0.286	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccn2)c1	9519516	SDCMLFCNKNFAPQ-IBGZPJMESA-N	446.529	0.868	0	40	ICAB	
CCOC(=O)[C@@H]1CCCN(C(=O)CS(=O)(=O)c2ccc3c(c2)S(=O)(=O)N=CN3)C1	12415079	BJUABQXDERMEPA-GFCCVEGCSA-N	443.503	0.405	0	40	ICAB	
Cn1c(=O)c2ccc(C3CCC(CNC(=O)CN4CCOCC4)CC3)nc2n(C)c1=O	19742983	UIVISLXIPUCNHO-UHFFFAOYSA-N	429.521	0.354	0	40	ICAB	
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NN1C(=O)NC2(CCCCC2)C1=O	22928390	XEAGOJOTPYKBJB-UHFFFAOYSA-N	443.504	0.819	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	23113232	AXYVVKGSYVKWKP-UHFFFAOYSA-N	443.485	0.085	0	40	ICAB	
COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)Cc2ccccc2)cc1	30879700	RUTOXJIHETVKJC-IVAOSVALSA-N	436.530	0.595	0	40	ICAB	biogenic,in-vitro
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C3CCCC3)CC2)cc1)N1CCOCC1	35311636	LWCNMVGAZOMFQD-UHFFFAOYSA-N	443.591	0.956	0	40	ICAB	
C[C@@H](SCc1ccccc1)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	40154031	VKKHUUNHHDPCQO-QGZVFWFLSA-N	426.608	0.945	0	40	ICAB	
CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(N)=O)c(OC)c1	89274519	YELZSKNUKAKNMJ-OAHLLOKOSA-N	441.531	0.832	0	40	ICAB	
Nc1nc(N)c2c(n1)O[C@]1(COCCN(C(=O)CCNc3ncnc4ccccc34)C1)C2	257312716	UPGAVZRTZSLRAR-OAQYLSRUSA-N	436.476	0.619	0	40	ICAB	
COc1ccc2c(c1)C(=O)NC[C@@]1(CCC(=O)N(CC(=O)NC[C@H]3CCCO3)CC1)O2	12087094	VUZJLIBOYKMBJR-ZHRRBRCNSA-N	431.489	0.864	0	40	ICAB	
O=C(NCCS(=O)(=O)N1CCN(c2ncccn2)CC1)c1cc(=O)c2ccccc2o1	12445027	HDDCSBIKSXRVNN-UHFFFAOYSA-N	443.485	0.465	0	40	ICAB	
Cn1c(=O)c2[nH]c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)nc2n(C)c1=O	12652013	LRMJQNUNXYLNNN-UHFFFAOYSA-N	449.874	0.514	0	40	ICAB	
CNC(=S)N1N/C(=C2/C(=O)NC(=O)N(CCCOC)C2=O)C[C@@H]1c1ccc(OC)cc1	13592490	YEDNHUQGURUSIF-VZHUHSAUSA-N	447.517	0.820	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2c(nc([C@@H]3CCCN3C(=O)[C@H]3CC=CCC3)[nH]c2=O)C1	19583812	JYEAVPZCPZDXDT-YOEHRIQHSA-N	435.550	0.954	0	40	ICAB	
COc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1	20519185	SJEWKSHGEIGLEZ-UHFFFAOYSA-N	438.488	0.788	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	21847639	WBVDCXTYWRMDLW-UHFFFAOYSA-N	432.502	0.819	0	40	ICAB	
Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)c(F)c1	22610406	CIJNZTKIEOSYIY-LBPRGKRZSA-N	442.451	0.984	0	40	ICAB	
Nc1c(C(=O)CN2CCN(C(=O)c3cccc(Cl)c3)CC2)c(=O)[nH]c(=O)n1C1CC1	32909587	DJTKCKZWUZWKIL-UHFFFAOYSA-N	431.880	0.748	0	40	ICAB	
CCN(CC)S(=O)(=O)CC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	78808979	LLBHYFJAVBNXDF-UHFFFAOYSA-N	437.515	0.457	0	40	ICAB	
COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12	100999927	HNRJXKSXBFVSLS-WPRPVWTQSA-N	428.142	0.675	0	40	ICAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(C)on2)CC1=O	408656367	NLEASZASINMVJI-LBPRGKRZSA-N	446.416	0.675	0	40	ICAB	
C[C@H](O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1	829834	GEKJYMLRSYBGGN-JQWIXIFHSA-N	440.909	0.990	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)cc(O)c12	6041519	HIWJJOYYZFELEZ-ZRQOLRHFSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
CC(=O)N1CCN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	12085998	VLADOKWELXBMLY-NYHFZMIOSA-N	427.505	0.630	0	40	ICAB	
CN1CCN(c2ccc(NC(=O)CCNC3=NS(=O)(=O)c4ccccc43)cn2)CC1	12614046	UTMVROBGNLNZRZ-UHFFFAOYSA-N	428.518	0.901	0	40	ICAB	
CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CCC(N)=O)C(=O)O	12889649	RLBFZVSKROAFPO-BNLOLNQZSA-N	433.465	0.404	0	40	ICAB	biogenic
Cn1c(=O)c2c(nc3n2CCN3c2cccc(OCCN3CCOCC3)c2)n(C)c1=O	17148759	WBKDIKYYHUPBRP-UHFFFAOYSA-N	426.477	0.296	0	40	ICAB	
Cc1ccc(NC(=O)CN2CCCN(S(C)(=O)=O)CC2)cc1S(=O)(=O)N(C)C	32909374	XYTRUIUMXJOUKD-UHFFFAOYSA-N	432.568	0.151	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)N2CCOCC2)cc1	32957410	ZMFHJWWTXSRVJY-ZDUSSCGKSA-N	427.479	0.056	0	40	ICAB	
COCC(=O)N[C@@H](C(=O)NC1CCN(C(=O)Cn2ccc3ccncc32)CC1)C(C)C	57773770	WIFIOPONCYQKKL-OAQYLSRUSA-N	429.521	0.931	0	40	ICAB	
COC(=O)CSc1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1	223238754	BKNUAQUAVWPJJA-UHFFFAOYSA-N	442.500	0.977	0	40	ICAB	
Cc1nc(N2C[C@@H]3CN(C(=O)[C@H]4CC(=O)N(C5CCOCC5)C4)C[C@H]3C2)nc(O)c1F	1888855889	UOSUNNFLDKYNHG-KKUMJFAQSA-N	433.484	0.552	0	40	ICAB	
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2C(=O)CCC2=O)ccc1OC	12200838	PPPSFPQRCLKPEW-CYBMUJFWSA-N	430.504	0.546	0	40	ICAB	
CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2CCN(C(=O)CN3CCOCC3)C2)n1	19694788	PZMAZDMBWWXDPV-GOSISDBHSA-N	438.532	0.957	0	40	ICAB	
Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)c4ccc(=O)n(C)n4)CC3)cccc2c1	32042770	QFMKGALOKVTQSW-UHFFFAOYSA-N	427.486	0.784	0	40	ICAB	
C[C@@H]1CN(S(=O)(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C[C@@H](C)O1	32895773	OZVNOQDJPJRPFL-HZPDHXFCSA-N	447.579	0.292	0	40	ICAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(CCC(=O)N(C)C)CC1)cn2CC(=O)O	36365197	VDDYGXALVPCQFK-NRFANRHFSA-N	446.504	0.956	0	40	ICAB	
O=C(CN1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC1	37187846	NPRSOMNMGDTSMJ-SFHVURJKSA-N	438.525	0.402	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)o1	40154145	PUQOPSKZJPSUAA-UHFFFAOYSA-N	446.485	0.971	0	40	ICAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCCN(CCN2C(=O)CNC2=O)C1	89661994	POZVANRBDPASHR-JKSUJKDBSA-N	437.541	0.766	0	40	ICAB	
CC(C)Cc1nc2ccccc2n1CC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1	257232382	GKRCVJSBCHFEFC-HOTGVXAUSA-N	449.519	0.983	0	40	ICAB	
O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)[C@H]1c1ccccc1Br	503908321	HWTSKLPOTVDLRV-HNNXBMFYSA-N	431.250	0.353	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC(N)=O)ccc2Cl)C[C@H](C)O1	3381172	WFVAMZPNNVDNGN-UWVGGRQHSA-N	433.870	0.490	0	40	ICAB	
CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	8719280	UFEQNUWEBHDDII-XJKSGUPXSA-N	449.485	0.925	0	40	ICAB	
COc1ccccc1N1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccccn3)[C@H]3CO[C@@H]2O3)CC1	20463824	OWWCMDHXCSSWQG-FWKCKQQBSA-N	426.517	0.855	0	40	ICAB	biogenic,in-vitro
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1	22610418	WKHOOLNOZDCJHK-AWEZNQCLSA-N	440.460	0.545	0	40	ICAB	
O=C(COC(=O)CN1C(=O)NC2(CCCCC2)C1=O)NC[C@@H]1COc2ccccc2O1	23220857	QQZBCEYGLVHJCV-CQSZACIVSA-N	431.445	0.741	0	40	ICAB	
CCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccc(C)cc2C)c(=O)[nH]c1=O	32876697	OELMQTDMVKZGNP-UHFFFAOYSA-N	432.477	0.982	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)CC1	36625563	XGONBDUAQDWILY-IBGZPJMESA-N	433.486	0.809	0	40	ICAB	
CS(=O)(=O)Nc1ccc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(F)c1	60380560	RZHSFGAAWNFMGM-GFCCVEGCSA-N	426.513	0.537	0	40	ICAB	
COC(=O)c1sccc1S(=O)(=O)N1CCC(C(=O)NCc2nc(C)no2)CC1	70655682	LNPPKIMBUHHCKK-UHFFFAOYSA-N	428.492	0.943	0	40	ICAB	
CN(C)c1nc[nH]c(=O)c1NC(=O)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1	79110667	VSRRGFIPIPTPEK-UHFFFAOYSA-N	440.913	0.924	0	40	ICAB	
CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@H](O)[C@H]1O	257225111	FEVRVKPZNKVMGB-OSLDLMBLSA-N	446.508	0.835	0	40	ICAB	
CCOC(=O)N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)CC1	585284112	VBAZPGQHEBXFMM-RXVVDRJESA-N	426.485	0.986	0	40	ICAB	
O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)N1CCN(C(=O)c2ccco2)CC1	3454350	NIHGVPAGSWYUAB-JOCHJYFZSA-N	438.440	0.794	0	40	ICAB	
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)[nH]c2n1	8628079	XQXLPZJMXDIXDW-JTQLQIEISA-N	428.409	0.177	0	40	ICAB	
CC(=O)N[C@H]1[C@H](OC2CCCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8833998	SBJACEBXNZEQNU-LASHMREHSA-N	429.466	0.992	0	40	ICAB	biogenic
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCCN1C(=O)c3ccccc3S1(=O)=O)C2=O	14200760	XLDAKYOMKIQVNQ-ZUOKHONESA-N	449.485	0.875	0	40	ICAB	
NC(=O)c1ccc(NC(=O)Cn2cccc3c(=O)n(Cc4ccncc4)c(=O)nc2-3)cc1	32641557	MZAJXONEGIVACM-UHFFFAOYSA-N	430.424	0.691	0	40	ICAB	
CC(=O)N1Cc2cc(C)ccc2OC2(CCN(C(=O)CN[C@H]3CCS(=O)(=O)C3)CC2)C1	72394374	YULMKHNGIBDNMN-IBGZPJMESA-N	449.573	0.874	0	40	ICAB	
C[C@H](OC(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1)C(=O)Nc1cc(F)ccc1F	78999668	VCELFORKPZSFOE-QMMMGPOBSA-N	430.389	0.241	0	40	ICAB	
CCn1ncc(C(=O)NC[C@H]2OC[C@@H](n3cc(C)c(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1C	2037977843	ORCOMKAQBVYXFS-WCXIOVBPSA-N	447.492	0.672	0	40	ICAB	
Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccco2)ccc1F	3027834	SZZDUYJMHPVCHO-QGZVFWFLSA-N	439.465	0.897	0	40	ICAB	
COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNC(=O)c3ccc(C)cc3)[C@@H](O)[C@H]2O)cc1	12603569	YWPWRKBBJVIFFW-YUVXSKOASA-N	428.485	0.929	0	40	ICAB	biogenic,in-vitro
O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	12792063	IRJLTLNTGZOSGC-KRWDZBQOSA-N	427.548	0.171	0	40	ICAB	
CN(C)c1nc(N)nc(CCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1	12974916	GCSQVWYXWVJVFY-UHFFFAOYSA-N	445.505	0.564	0	40	ICAB	
COc1ccccc1OC[C@H](O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C	17440302	GFPKNFGIIHGJCP-SECBINFHSA-N	425.239	0.634	0	40	ICAB	
CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1	20354943	QMZADSFKZQNEOQ-UHFFFAOYSA-N	444.467	0.885	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)CCNC(=O)c2ccc(F)cc2F)C[C@@H](C)O1	29182033	CDECXZNQMRLALA-BETUJISGSA-N	433.477	0.640	0	40	ICAB	
CCn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	36370458	LNBFBRXZFCYXTJ-UHFFFAOYSA-N	426.477	0.309	0	40	ICAB	
CN(C)c1nc(Oc2ccc(Oc3nc(N(C)C)nc(N(C)C)n3)nn2)nc(N(C)C)n1	779445	FOZPNZOYHAKYSE-UHFFFAOYSA-N	442.488	0.695	0	40	ICAB	
CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O	3839113	RBDHGBTWZACALR-BBRMVZONSA-N	443.476	0.363	0	40	ICAB	biogenic,in-vitro
O=C(Cn1c(=O)cnc2ccccc21)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	9777705	UGQMYWNAMADNMK-UHFFFAOYSA-N	442.497	0.734	0	40	ICAB	
C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)C[C@@H](C)O1	13133573	PYAUFOWJINTXPL-BETUJISGSA-N	431.522	0.630	0	40	ICAB	
CC(C)(C)NC(=O)CN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1	13503294	KGKOAENZMAKQOR-UHFFFAOYSA-N	440.566	0.040	0	40	ICAB	
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N[C@H]1CCS(=O)(=O)C1	17635385	HTNAQYLYIQCPMB-NSHDSACASA-N	425.326	0.421	0	40	ICAB	
COc1ccccc1NC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	22229093	RNXOXAOWQLTZHD-UHFFFAOYSA-N	433.486	0.971	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3ncc(Cl)c3C)[C@H]2SC1	35678697	ICFQQTYZKVRPQK-JIYNIHLBSA-N	442.881	0.708	0	40	ICAB	
CC(=O)Nc1nnc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1	224300347	SWXAGYZWEMPGLB-UHFFFAOYSA-N	445.548	0.500	0	40	ICAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(CCN(C)C)[C@H]1CCS(=O)(=O)C1	575424981	DEIOYUQOXFZDFC-HNNXBMFYSA-N	433.552	0.393	0	40	ICAB	
CCOC(=O)[C@@H]1CN(c2ncccn2)C[C@@H]2CN(C(=O)c3ccnc(F)c3)CCN2C1	585108145	BSFUZRSYBJZOAB-IRXDYDNUSA-N	428.468	0.837	0	40	ICAB	
COCCN1C(=O)[C@H]2CN(S(=O)(=O)c3cccc(OC)c3)CCN2C12CCOCC2	1772595985	XHBFQOPGOBNWBX-GOSISDBHSA-N	439.534	0.365	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1	2428424	UFYFPWWBDMUEKK-UHFFFAOYSA-N	430.538	0.158	0	40	ICAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)NC[C@@H]1CCCO1	4056952	BSSFUKWBRRXHLK-HNNXBMFYSA-N	442.501	0.622	0	40	ICAB	
CC(=O)Nc1ncnc2c([C@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)n[nH]c12	4879488	BEZIBQDJYRIKGG-QYHDQYMBSA-N	435.393	0.178	0	40	ICAB	
COc1ccccc1NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	6073907	ZLYTWGODQDNTCZ-QYZOEREBSA-N	439.417	0.992	0	40	ICAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCc1ccco1	8830379	YIKOCEMBWOLHNB-KRWDZBQOSA-N	439.465	0.897	0	40	ICAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1	8882448	IFMKFPOQYZTZNQ-LBPRGKRZSA-N	439.353	0.763	0	40	ICAB	
Cn1c(=O)c2c(nc(NC[C@@H](O)CO)n2Cc2c(Cl)cccc2Cl)n(C)c1=O	8934155	REGLETILQPHHSZ-SECBINFHSA-N	428.276	0.554	0	40	ICAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O[C@H](C)C(=O)NC(N)=O)CC1	9545968	APPZTRTVTRZKAC-LLVKDONJSA-N	441.462	0.001	0	40	ICAB	
O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	9666638	INBIXEJCVRKSLO-IERDGZPVSA-N	431.514	0.948	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)CC1	10216272	OUNWZVBBQLRXMZ-UHFFFAOYSA-N	435.506	0.333	0	40	ICAB	
Cc1nc(N)c(C(=O)N2CCC[C@@H](Cn3cc(C(=O)N4CCOCC4)nn3)C2)nc1C	19555230	AWBPBFWJRRMPQZ-OAHLLOKOSA-N	428.497	0.292	0	40	ICAB	
CCN1C[C@@H](C(=O)N2CCC(c3ccc(C(=O)N4CCOCC4)c(N)n3)CC2)CC1=O	19765974	DUMMPCVEZYRUKG-INIZCTEOSA-N	429.521	0.711	0	40	ICAB	
CCOC(=O)c1cnn(-c2ccc(C(=O)NCCN3CCS(=O)(=O)CC3)cc2)c1C	48289751	ORBJKOQTLDVFCJ-UHFFFAOYSA-N	434.518	0.818	0	40	ICAB	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2O	245224514	XRARAKHBJHWUHW-REPSZUPKSA-N	437.577	0.502	0	40	ICAB	
O=C(Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1)C12CC3CC(CC(C3)C1)C2	253523409	DXSQNFBMTNTWJN-VATWOVRXSA-N	445.476	0.298	0	40	ICAB	
CC(C)CNC(=O)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1	643562228	KVTRESAVOTXPBX-QFBILLFUSA-N	432.521	0.597	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1	9127160	KQYHGUMZPGWVGX-SFHVURJKSA-N	429.564	0.844	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c1	9465448	DGLQJXLHYDIWEQ-SFHVURJKSA-N	446.529	0.318	0	40	ICAB	
CC[C@@H](CO)NC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2	10219917	ASJBGBSZIACPAA-NSHDSACASA-N	426.882	0.780	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)NC)c1)[C@@H]1CCS(=O)(=O)C1	14241520	FHCJVPAIDINIBJ-TZMCWYRMSA-N	432.520	0.176	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)cc1	15858506	LUNZJGAAMHYXAS-UHFFFAOYSA-N	437.499	0.373	0	40	ICAB	
COCCN1CCN(CC(=O)N2CCC[C@@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1	19593417	BZNMRQSJIFLJLS-LJQANCHMSA-N	431.581	0.940	0	40	ICAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1	22915140	ABANOLAQNZCEIT-KRWDZBQOSA-N	429.521	0.227	0	40	ICAB	
CCCCn1c(N)c(N(CC)C(=O)CN2CCN(c3ccc(O)cc3)CC2)c(=O)[nH]c1=O	23696324	MWYJZEWUHSQSPN-UHFFFAOYSA-N	444.536	0.800	0	40	ICAB	
COCCN(CCOC)C(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1	36384556	MOEQOSIOGYWFEG-UHFFFAOYSA-N	446.595	0.231	0	40	ICAB	
Cc1csc(NC(=O)CSc2nnc(NC(=O)CN(C)S(C)(=O)=O)s2)n1	48984841	XYYSORQPLFQDQW-UHFFFAOYSA-N	436.566	0.864	0	40	ICAB	
CN1CCN(C(=O)CN2CCN(C[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)O)CC2)CC1	71281388	IIODAUIXIKPWLY-KRWDZBQOSA-N	449.527	0.247	0	40	ICAB	
COCCN1CCN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	72326752	AQBSTUCFTFZUJP-SBUREZEXSA-N	443.548	0.730	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)N2[C@H]3CC[C@@H]2Cc2nc4ccccc4c(=O)n2C3)CC1	72327388	MJSLUVPFYSPWEC-CVEARBPZSA-N	430.530	0.984	0	40	ICAB	
Cc1ccc(=O)n(CC2(O)C[C@H]3CC[C@H](C2)N3Cc2cnc(N3CCOCC3)nc2)n1	100737852	XQFSXSABCFKOHI-RTBURBONSA-N	426.521	0.736	0	40	ICAB	
COc1cc(O)c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1	8662730	OFUWGCQDMVDLIR-VBVPVEISSA-N	446.408	0.353	0	40	ICAB	in-man
Cn1nnnc1SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	9662474	XODXAZRUFNNKSZ-UHFFFAOYSA-N	432.915	0.615	0	40	ICAB	
NC(=O)c1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)n2)cc1	9726333	YNKAAJLRCCUISL-MRXNPFEDSA-N	432.506	0.397	0	40	ICAB	
CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)NC(=O)N[C@H]1C	13040144	XAIYAKIJIWQNOU-HNNXBMFYSA-N	436.534	0.820	0	40	ICAB	
CC(C)(C)NC(=O)[C@H]1[C@@H](C(=O)N[C@H]2CCS(=O)(=O)C2)[C@@]1(C)C(=O)c1ccccc1N	19576064	PGKQEHKUQVYDIR-SLPPQORSSA-N	435.546	0.922	0	40	ICAB	
Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)NCCn1nc(-c3ccccn3)n(C)c1=O)CS2	90591162	WMIBTQGVEJBMHX-AWEZNQCLSA-N	441.517	0.671	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C)cc2)c(=O)n1CC(=O)NC[C@H]1CCCO1	585139624	IBXCYEUPSNCAIN-WQNRMAQASA-N	430.526	0.686	0	40	ICAB	
NC(=O)c1cc2cc(F)ccc2nc1C1CCN(C(=O)CN[C@H]2CCS(=O)(=O)C2)CC1	12254700	YKBXHOSREIQQCT-INIZCTEOSA-N	448.520	0.956	0	40	ICAB	
C/C=C/Cn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)c(C)n23)n(C)c1=O	12289045	DSRYFBBSSNIWLC-AATRIKPKSA-N	442.501	0.979	0	40	ICAB	
O=C(c1ccco1)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cccs2)CC1	13371215	KBKMASAYBRQGOQ-ZFWWWQNUSA-N	444.556	0.738	0	40	ICAB	
CSCC[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	14242027	MXKKVMQSYSRWAU-AWEZNQCLSA-N	434.971	0.963	0	40	ICAB	
CCOC(=O)c1ccc(OC[C@H](O)CN2CCN(CC(=O)NCCCOC)CC2)cc1	21842749	HOXRQWRPMLEBNJ-LJQANCHMSA-N	437.537	0.373	0	40	ICAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)CC4(CCCCC4)C3=O)CC2)cc1	23717918	AVXQBFVQNAYUKQ-UHFFFAOYSA-N	448.545	0.759	0	40	ICAB	
O=C1NCCN(S(=O)(=O)c2ccccc2)[C@H]1CC(=O)N1CCN(c2ccccn2)CC1	36365650	CYPQEBVIDIAZFA-SFHVURJKSA-N	443.529	0.310	0	40	ICAB	
C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2	72327996	OTQMMLRWYGRTPG-MNVSYLFESA-N	434.518	0.243	0	40	ICAB	
Cc1nc(N2CCC[C@H](N3CCNC3=O)C2)cc(N2CCC[C@@H](N3CCNC3=O)C2)n1	84271854	PICIAGCMAALBPT-CALCHBBNSA-N	428.541	0.773	0	40	ICAB	
Cn1cc(CN2CCC[C@]3(C(=O)N4CCOCC4)CN(c4ncccn4)C[C@@H]3C2)cn1	96056165	UNIIQMFYQZVRFY-UGKGYDQZSA-N	425.537	0.788	0	40	ICAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccnc(N3CCN(C)CC3)c2)CCN1Cc1ccccc1	257291164	QFYHXZVWDYFJFQ-NRFANRHFSA-N	436.560	0.906	0	40	ICAB	
CCc1cccc(OC[C@H](O)Cn2c(NCCCOC)nc3c2c(=O)n(C)c(=O)n3C)c1	10385107	QAXSHWAMAUCOCL-MRXNPFEDSA-N	445.520	0.884	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CCCN2C(=O)NC(C)(C)C2=O)CC1	32916353	PJKXIPYLAPZERD-UHFFFAOYSA-N	427.527	0.708	0	40	ICAB	
COCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl	57681222	FORKBGRCSKSGQM-UHFFFAOYSA-N	434.884	0.310	0	40	ICAB	
O=C1[C@@H]2[C@@H](C(=O)N1CN1CCN(CN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)CC1)[C@H]1C=C[C@H]2C1	102679733	VGDIESMXHMPLAM-SQTHQVPUSA-N	436.512	0.133	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(C)Cc2ncc(C(=O)NCCN3CCOCC3)cn2)cc1	223384898	IOIYHOYJBYPQJS-UHFFFAOYSA-N	433.534	0.668	0	40	ICAB	
COc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1S(=O)(=O)N1CCCC1	3355410	AFKAQUOHIBQRRK-UHFFFAOYSA-N	449.485	0.932	0	40	ICAB	
Cc1csc2nc(COC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)cc(=O)n12	8853053	RMBCENHHWBZFSP-GFCCVEGCSA-N	438.487	0.273	0	40	ICAB	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	8876185	XUZXPOWLUXOUAD-IRXDYDNUSA-N	446.504	0.836	0	40	ICAB	biogenic
Cn1c(O)c([C@@H]2c3c(n(C)c(=O)n(C)c3=O)Oc3ccc4ccccc4c32)c(=O)n(C)c1=O	9359186	SZOWKINBZWXJST-OAHLLOKOSA-N	448.435	0.626	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C)c(Cl)c3C)[C@@H]2SC1	9431466	BLUNHGIMHXEKIP-BBRMVZONSA-N	442.881	0.455	0	40	ICAB	
O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	9489747	DUOPBAGVFCSOPI-MRXNPFEDSA-N	440.428	0.139	0	40	ICAB	
COc1ccc2c(c1)C(=O)NC[C@]1(CCC(=O)N(CC(=O)N[C@H]3CCCOC3)CC1)O2	12122742	NDDQLGVKUVCITL-OYHNWAKOSA-N	431.489	0.864	0	40	ICAB	
O=C(c1ccccc1)C1CCN(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1	12796953	KVRRHGXRZGXHMQ-HXUWFJFHSA-N	433.574	0.913	0	40	ICAB	
Cc1nnc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)s1	15823711	LWMPUYSGJYVGEJ-UHFFFAOYSA-N	436.563	0.955	0	40	ICAB	
CSCC[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1nc2ccccc2[nH]1	16045139	CSJHMLBFJFLGOA-AWEZNQCLSA-N	441.517	0.921	0	40	ICAB	
CN(C)C(=O)c1cc([C@@H]2CN(S(=O)(=O)N3CCOCC3)CCO2)nc2ccccc12	19762809	HEJUAERCABUKOQ-IBGZPJMESA-N	434.518	0.887	0	40	ICAB	
C[C@H](C(=O)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	22989882	DSSSHPJSXMUQTB-QRQLOZEOSA-N	449.511	0.678	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)CCNC(=O)c2ccc(F)cc2F)C[C@H](C)O1	29182036	CDECXZNQMRLALA-STQMWFEESA-N	433.477	0.640	0	40	ICAB	
COc1ccc(C(=O)NCC(=O)NCC(F)(F)F)cc1S(=O)(=O)N1CCOCC1	40146254	IJOBWPKSRDGTEF-UHFFFAOYSA-N	439.412	0.124	0	40	ICAB	
COC(=O)c1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCOCC3)c2=O)cc1	49409354	RXOJIBOVPCSVCT-UHFFFAOYSA-N	435.458	0.295	0	40	ICAB	
O=C(Nc1ccc(F)cc1F)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2	2332242991	VUBAWJLRKYEPOF-AWEZNQCLSA-N	431.461	0.697	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(C(N)=O)CC1)n2CCCSc1ncccn1	9969551	RCNILBICJICBOP-UHFFFAOYSA-N	444.521	0.097	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC(=O)N3CCSCC3)C2)cc1	13570396	CVUVDQCOGHJNQT-HNNXBMFYSA-N	441.575	0.788	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN3S(C)(=O)=O)CC2)c(C)c1	16961582	LOPJFENNZARFGW-QGZVFWFLSA-N	443.591	0.869	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)Cn2cnc3c(nnn3-c3cccc(OC)c3)c2=O)CC1	17297141	SXJCPTSBBFUHQD-UHFFFAOYSA-N	441.448	0.287	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12	44020455	ZCOLJUOHXJRHDI-FARZLIQASA-N	432.381	0.050	0	40	ICAB	endogenous,in-man
COC(=O)[C@@](C)(c1ccccn1)N(C)CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21	95983928	CPCOTJURLQQELE-HXUWFJFHSA-N	432.502	0.638	0	40	ICAB	
O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1	206906509	VLOCSINWHGTBTR-UHFFFAOYSA-N	427.490	0.570	0	40	ICAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1	260716954	HDLGUBFQMRDILH-QAPCUYQASA-N	441.550	0.599	0	40	ICAB	
Cc1nnc(N2C[C@@H](F)C[C@H]2CN(C)C(=O)N[C@@H]2CCC[C@H]2CNS(C)(=O)=O)o1	508654399	AFPRAJRJCNNGEI-ZQDZILKHSA-N	432.522	0.654	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2cnc(C)cn2)CCCCOC[C@H](O)[C@@H]1O	643913438	XNZVZOTYBHAVSL-UFYCRDLUSA-N	438.525	0.013	0	40	ICAB	
CC[C@@H](C)C(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)CN(S(=O)(=O)N(C)C)CC3)C1	19499824	SIEZGDJXOXJINK-ZIAGYGMSSA-N	425.555	0.687	0	40	ICAB	
CS(=O)(=O)N1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1	36366613	VRVCDQIHUMQPDK-KRWDZBQOSA-N	427.454	0.958	0	40	ICAB	
CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@@H]3C1=O	72347113	SMLDDWHDCGOXMO-MPWIWIEXSA-N	437.500	0.382	0	40	ICAB	
O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccc2c(c1)CCO2	96013499	XRLHFTYXHFFPCJ-UHFFFAOYSA-N	425.488	0.838	0	40	ICAB	
Nc1nc(=O)c2c([nH]1)NC(=O)[C@@H]2CCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	103578168	YVRHJHKPTURIID-VXGBXAGGSA-N	443.416	0.068	0	40	ICAB	in-vitro
CCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)CO2	585291147	LFQCKHCZIVDNTE-BXTJHSDWSA-N	431.541	1.000	0	40	ICAB	
CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12C(=O)N(CC(=O)OC)c1ccccc12	2195674	VWXJAAXLICPLKR-OAQYLSRUSA-N	430.413	0.655	0	40	ICAB	
O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1	12603534	UFMYDMCIUBQUFI-KVPLUYHFSA-N	438.477	0.300	0	40	ICAB	biogenic,in-vitro
COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	13068793	AJWVCDMIFQUZHM-GFCCVEGCSA-N	427.504	0.900	0	40	ICAB	
Cc1ccc2c(c1)C(=O)N[C@]1(CCC(=O)N(CC(=O)NCCN3CCCC3=O)CC1)O2	19218827	UTRUVMJJYBPEKL-JOCHJYFZSA-N	428.489	0.565	0	40	ICAB	
COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	32818411	CMCZLFKTABONCM-HZPDHXFCSA-N	427.523	0.572	0	40	ICAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@H](NS(=O)(=O)c2ccccc2)C(C)C)CC1	32907593	OLDSZVUVTGULIP-QGZVFWFLSA-N	431.580	0.920	0	40	ICAB	
O=C1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CCN1	33019763	UAPNTHLRHXAAOE-UHFFFAOYSA-N	428.514	0.770	0	40	ICAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccccc2)cc1	36359227	LHBWVFHTACQWRE-QGZVFWFLSA-N	431.470	0.991	0	40	ICAB	
CC(=O)N1CCN([C@H]2CCN(C(=O)c3nc(C)n(-c4ccccc4)n3)CC[C@@H]2O)CC1	257214451	CMBBZIYCONQAAE-PMACEKPBSA-N	426.521	0.705	0	40	ICAB	
O=S(=O)(c1ccccc1S(=O)(=O)N1CCN(c2ncns2)CC1)N1CCCC1	1561736083	USNYHFWBLMKAHN-UHFFFAOYSA-N	443.576	0.834	0	40	ICAB	
O=c1c(=O)n(-c2ccccc2)ccn1C[C@H](CO)n1ccn(-c2ccccc2)c(=O)c1=O	1888987356	MXRSJCJFJGEIBP-LJQANCHMSA-N	432.436	0.545	0	40	ICAB	
NC(=O)CC[C@H](NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)O	8791779	BLQGPNQUHITMLW-IRXDYDNUSA-N	444.488	0.771	0	40	ICAB	biogenic
CCOC(=O)C1=C(COC(=O)c2cc(S(N)(=O)=O)ccc2OC)NC(=O)N[C@H]1CC	12643927	SXBDMJQBAAGINP-LBPRGKRZSA-N	441.462	0.408	0	40	ICAB	
COc1ccccc1CC(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)C1	19569483	VLJOUCSXMSFHFR-HNNXBMFYSA-N	446.529	0.655	0	40	ICAB	
CCN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(F)cc1	20031123	LHUXRHYAQIZBRF-UHFFFAOYSA-N	429.495	0.800	0	40	ICAB	
C[C@H](NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)OCCO2	21173869	CFDPYIYVNQBNOG-JTQLQIEISA-N	433.852	0.736	0	40	ICAB	
O=c1c(Oc2ccc(F)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12	200653156	MGMIVTLGVTXTSA-FARZLIQASA-N	434.372	0.903	0	40	ICAB	
OC[C@@H](O)[C@H]1OCCCCCCOc2cccc(c2)N(Cc2cn[nH]c2)C[C@@H](O)[C@H]1O	2037972562	BJFRGVIWZTWXNK-GXRSIYKFSA-N	435.521	0.829	0	40	ICAB	
CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	928643	JHESNXYPNUJMRZ-UHFFFAOYSA-N	431.474	0.878	0	40	ICAB	
Cn1c(=O)c2c(nc(NC[C@H](O)CO)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O	8916476	AHRDUVNVDNGXEQ-JTQLQIEISA-N	428.276	0.554	0	40	ICAB	
O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	9666647	INBIXEJCVRKSLO-HRAATJIYSA-N	431.514	0.948	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)cc1	16850926	SONCVPFLTQAGAU-CYBMUJFWSA-N	438.531	0.309	0	40	ICAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1csc(S(N)(=O)=O)c1	24536399	HVMRRWKQTKCMHY-CYBMUJFWSA-N	426.472	0.453	0	40	ICAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	102408015	PGKFATKLIUZETQ-HDICACEKSA-N	449.504	1.000	0	40	ICAB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1C(=O)[C@@H](O)C(C(N)=O)=C(O)[C@H]1N(C)C	252516085	PZZZVCOCFNAQSB-RGGPIECMSA-N	442.424	0.558	0	40	ICAB	
CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@]34[C@H]5C(=O)[C@H]6[C@H]7C[C@@H]([C@@H]63)[C@H]4[C@H]75)CC2)c1	503622888	URUMUCYHUPVOLP-ROZXWVEFSA-N	440.521	0.702	0	40	ICAB	
O=C(C1CC1)N1CC2(C1)OC(=O)N1CCN(S(=O)(=O)c3cc(F)cc(F)c3)C[C@@H]12	1549162141	OJQXITVLKPDLJM-OAHLLOKOSA-N	427.429	0.781	0	40	ICAB	
CCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5c(C)nn(C)c5C)C[C@H]4C3)ncnc21	1888922058	IROHTLHLEFGGPO-GASCZTMLSA-N	430.538	0.953	0	40	ICAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3cc(=O)n(C)c(=O)n3C)cc2)CC1	11393181	RBCXZTLVNWPCAI-UHFFFAOYSA-N	435.502	0.862	0	40	ICAB	
Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2c(=O)n(C)c(=O)n(C)c2n1	11758053	VGNGVOCGWVSPNZ-UHFFFAOYSA-N	429.458	0.838	0	40	ICAB	
O=C(O)[C@@H]1C[C@H](O)CN1C(=O)C[C@@H](CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1	12895214	CCLMHVYLYHZXFA-TUUVXOQKSA-N	441.937	0.639	0	40	ICAB	biogenic
COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	15957797	ZZJWFNNADHQXDH-HZNUMKHLSA-N	434.452	0.491	0	40	ICAB	biogenic
CN(Cc1ccc(CN2CCc3nc(-c4cnccn4)[nH]c(=O)c3CC2)o1)S(C)(=O)=O	19586439	BILHOGPDVSXSGL-UHFFFAOYSA-N	444.517	0.812	0	40	ICAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2cnnn2)cc1	24154924	YZELHHVINLEPIW-UHFFFAOYSA-N	428.474	0.613	0	40	ICAB	
Cn1c(=O)c2cc(S(=O)(=O)N3CCC[C@H](c4nncn4C4CC4)C3)cnc2n(C)c1=O	95461619	JYMUKKNAQCDMLB-LBPRGKRZSA-N	445.505	0.127	0	40	ICAB	
CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)c3nnn(-c4ccccc4F)c3C)[C@H]2O)CC1	257312894	UQCOJPXIBRTCAP-SFHLNBCPSA-N	444.511	0.843	0	40	ICAB	
O=C1c2cccnc2C(=O)N1CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	390830838	NTSXMFSAHBHOGW-UHFFFAOYSA-N	428.426	0.310	0	40	ICAB	
CCOC(=O)[C@@H]1CN(Cc2ccco2)C[C@H]2CN(C(=O)Cc3ccn(C)n3)CCN2C1	585108229	ZYYRHUDIESTCHP-MJGOQNOKSA-N	429.521	0.764	0	40	ICAB	
O=C(NCc1cccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	8685142	QCSGCIAYCIGVAH-MRXNPFEDSA-N	438.893	0.515	0	40	ICAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc(=O)[nH]c1	9834658	AARGLIPAHAQKSY-UHFFFAOYSA-N	448.501	0.485	0	40	ICAB	
O=C(COc1cccc(-n2cnnn2)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	14733889	PERBRMVCVAVSDE-UHFFFAOYSA-N	444.473	0.701	0	40	ICAB	
CC(C)(C)NC(=O)[C@H]1[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)[C@@]1(C)C(=O)c1ccccc1N	19576062	PGKQEHKUQVYDIR-KCCDOTDQSA-N	435.546	0.922	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1N1CCC2(CC1)OCCO2	36592956	LEEYJXLGDBHSET-CRAIPNDOSA-N	445.559	0.782	0	40	ICAB	
O=c1occ(CN2CCSCC2)c(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	79473672	YRQCGWWJICXPSA-MRXNPFEDSA-N	443.591	0.199	0	40	ICAB	
Cc1cc2ccccc2n2c(=O)n(CCNC(=O)[C@@H]3[C@@H]4C(=O)N(C)C[C@@]45C=C[C@H]3O5)nc12	257367432	QYQGEMADUGYFKF-MIVHDCIWSA-N	433.468	0.486	0	40	ICAB	
O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCNC(=O)[C@H]2CC[C@@H](Cn3cnnn3)CC2)C1	524729964	PMUMDPLNZHYFQZ-INDMIFKZSA-N	425.537	0.877	0	40	ICAB	
CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@]12C(=O)N(CC(=O)OC)c1ccccc12	989184	SJFASBZKZUCQGX-NRFANRHFSA-N	430.413	0.655	0	40	ICAB	
O=C(CN1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)CC1)NC1CC1	14118250	IWVXWOYRVYICMH-UHFFFAOYSA-N	440.591	0.498	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)CC1	16832130	GAWHPIAWSJVHTM-CYBMUJFWSA-N	446.485	0.809	0	40	ICAB	
CCCNC(=O)OCC1=C(COC(=O)NCCC)[C@H]2O[C@@H]1C(C(=O)OC)=C2C(=O)OC	17109526	UCMKJPUXYKNEIL-IYBDPMFKSA-N	440.449	0.979	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nccc(=O)[nH]1	32941900	WHFDJQUCNSERAJ-UHFFFAOYSA-N	440.503	0.530	0	40	ICAB	
O=C(N[C@@]1(C(=O)N2CCN(C(=O)c3cnccn3)CC2)CCOC1)OCc1ccccc1	95468373	CMPBZTKUJCHJCF-QFIPXVFZSA-N	439.472	0.847	0	40	ICAB	
CCCCS(=O)(=O)N1CCC2(CC1)O[C@@H](C(=O)N1CCOCC1)Cn1ccnc12	96243731	IFILLQIPWMLVEY-MRXNPFEDSA-N	426.539	0.562	0	40	ICAB	
O=C1CN(CC(=O)N2CCO[C@@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)CCN1	257310541	UFMUXCRUYFIZKY-LJQANCHMSA-N	431.468	0.502	0	40	ICAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1cccc(O)c1)[C@@H]1CS(=O)(=O)C[C@H]1O	575426246	PMQKMTUYWHTWSN-HZPDHXFCSA-N	441.483	0.752	0	40	ICAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)n(C)c1=O	8685237	GCACBWAGFMMLET-UHFFFAOYSA-N	440.243	0.922	0	40	ICAB	
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCOCC2)c1	17135562	PSTLLQVZRPNGAR-UHFFFAOYSA-N	442.501	0.494	0	40	ICAB	
NC(=O)C1(N2CCCCC2)CCN([C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1	22027853	NPEBHALYUZLPBL-QGZVFWFLSA-N	442.516	0.849	0	40	ICAB	
CN(C)C[C@H](c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C1(O)CCCCC1	22056443	GRDOISGIGBUYGA-LTSQPVHESA-N	439.505	0.298	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1	36385135	MUEWROSPMNTQCV-UHFFFAOYSA-N	436.559	0.512	0	40	ICAB	
Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21	40267672	BAVVFWVBQSRDGO-UGSOOPFHSA-N	435.502	0.807	0	40	ICAB	
COC(=O)[C@H](CCSC)NC(=O)CCNC(=O)CCNC(=O)c1ccc(OC)cc1	41157806	YVPKVQPWGMBAKI-INIZCTEOSA-N	439.534	0.732	0	40	ICAB	
COC(=O)Cc1cc(O)nc(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)n1	8945170	HVZNLTOEDSPFSP-CYBMUJFWSA-N	431.536	0.662	0	40	ICAB	
O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC(=O)[C@H]1COc2ccccc2O1	9613228	VNPPLLXKIKTKHU-QGZVFWFLSA-N	437.408	0.882	0	40	ICAB	
COC(=O)C1CCN(S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)CC1	11904622	XVBAOZDVFKYBJN-UHFFFAOYSA-N	430.504	0.635	0	40	ICAB	
O=C1NC(=O)[C@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)N1	12797426	BJVCMUOQCCVKPF-KRWDZBQOSA-N	434.518	0.387	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)C2CCN(C(=O)c3cccs3)CC2)c(=O)n(C)c1=O	17134069	OMYQLHHIQIFCDL-UHFFFAOYSA-N	434.474	0.006	0	40	ICAB	
O=C(NCc1ccc(Cn2cccn2)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	29229643	KWMJSIPRJQVNMX-QGZVFWFLSA-N	429.502	0.713	0	40	ICAB	
Nc1nc(N2CCN(CC(=O)N3CCCC3)CC2)ncc1S(=O)(=O)c1ccccc1	71771880	ZTSQQAUJXFHGFR-UHFFFAOYSA-N	430.534	0.636	0	40	ICAB	
CN1CCN(S(C)(=O)=O)C[C@@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn12	96156595	FDBDYEZARAYBAP-GOSISDBHSA-N	442.545	0.950	0	40	ICAB	
C[C@@H]1C[C@@H](C)CC2(C1)NC(=O)N(CC(=O)N1CCC([C@]3(C)NC(=O)NC3=O)CC1)C2=O	535290965	ZBERJJITHPIZTD-IZDJOXEWSA-N	433.509	0.570	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)cc1C(N)=O	618256599	UTFUMHUOTYMLAZ-UHFFFAOYSA-N	436.490	0.374	0	40	ICAB	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1c[nH]c2ccc(Br)c(Cl)c12	2389962	SUWPNTKTZYIFQT-QZXGQWDYSA-N	449.685	0.906	0	40	ICAB	
COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccco2)c(N)n(Cc2ccccc2)c1=O	9254870	LNMJCHYSRJSMSV-UHFFFAOYSA-N	441.396	0.446	0	40	ICAB	
Cn1cc(C(=O)NCc2ccccn2)c(CC2CCN(C(=O)CN3CCOCC3)CC2)n1	19756460	BGDFEGDPEXDVEI-UHFFFAOYSA-N	440.548	0.858	0	40	ICAB	
COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCc3ccccc3C2)cc1	20465225	CYHRNRNMXUXDSC-CLAROIROSA-N	448.541	0.521	0	40	ICAB	biogenic,in-vitro
Cc1cn([C@H]2CN(C(=O)CCn3cnc4ccccc43)C[C@H](O)C[C@]2(C)O)c(O)nc1=O	257205963	BBGLVUAKKXSEOX-QRFQSNJMSA-N	441.488	0.583	0	40	ICAB	
O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@@H](CO)Cc1ccccc1	504632263	YXTSJNODMUGPAQ-SJORKVTESA-N	425.441	0.946	0	40	ICAB	biogenic
COc1ccc(S(=O)(=O)N(CCN(C)C)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575425395	DQZGBGBEQGNACB-CQSZACIVSA-N	433.552	0.393	0	40	ICAB	
COC(=O)[C@H](NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](O)[C@H](O)C1)C(C)C	3838487	RPSHECNCCWBSDG-NCXUSEDFSA-N	447.488	0.745	0	40	ICAB	biogenic,in-vitro
Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCO)c(C)c1	4554182	VZURTPGVHRJAFA-KRWDZBQOSA-N	425.551	0.770	0	40	ICAB	
CN1C(=O)C([C@H]2c3cc4ccccc4nc3Oc3c2c(=O)n(C)c(=O)n3C)C(=O)N(C)C1=O	9409627	YMJXDPSQLDCULQ-CYBMUJFWSA-N	449.423	0.536	0	40	ICAB	
CCCn1c(CCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21	12535084	RBNMIKDCCBHJBM-ZDUSSCGKSA-N	442.563	0.672	0	40	ICAB	
CC(C)N1CCc2nc3cc(C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)ccc3c(=O)n2CC1	19448587	MDJDWCXCBVOTIN-MRXNPFEDSA-N	432.546	0.922	0	40	ICAB	
CCOc1ccccc1NC(=O)Cn1nc(C2CCN(S(C)(=O)=O)CC2)n(C)c1=O	23141103	QNJXPOODYSROAO-UHFFFAOYSA-N	437.522	0.758	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@H](O)[C@@H]1O	33364580	SUWPNTKTZYIFQT-NVAJDRRBSA-N	449.685	0.906	0	40	ICAB	
Cc1ccc2c(c1)N(C(=O)Cn1cc(S(=O)(=O)N3CCOCC3)ccc1=O)CCO2	65237522	NVZWORNWKFJUFL-UHFFFAOYSA-N	433.486	0.603	0	40	ICAB	
CCOC(=O)CNC(=O)C[C@]1(C(=O)NCC(=O)OCC)CCN(C(=O)OC(C)(C)C)C1	84793497	JMANIGRLKGKXBF-HXUWFJFHSA-N	443.497	0.362	0	40	ICAB	
O=C(c1ccc(Cl)cc1)N1CC[C@](O)(CN2CCN(c3ncccn3)CC2)[C@@H](O)C1	585290716	VCIVHIZGIMYLAA-RXVVDRJESA-N	431.924	0.890	0	40	ICAB	
CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	1145705	SJJNMJCLZYZKRT-VWXURSGXSA-N	429.381	0.877	0	40	ICAB	
O=P(O)(O)OC[C@@H]1O[C@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	5412148	DWVANBHPEPSMOV-VYHVBIQSSA-N	437.349	0.167	0	40	ICAB	biogenic
C[C@@H]1CCC[C@@H](NC(=O)NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)[C@@H]1C	9032816	GNAGUJGRUYGLCD-XJKCOSOUSA-N	430.461	0.884	0	40	ICAB	
O[C@H](CSc1nnnn1-c1ccccc1)[C@@H](O)[C@@H](O)c1cnn(-c2ccccc2)n1	13145586	XNJPYKFXNHNMQM-FGTMMUONSA-N	425.474	0.791	0	40	ICAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	14357265	XPQIUPGDGIEPKQ-HZSPNIEDSA-N	441.506	0.876	0	40	ICAB	
COc1ccc(S(=O)(=O)NCCCN2CCN(C)CC2)cc1C(=O)N1CCOCC1	22829884	MWJJDRJSQNTMBW-UHFFFAOYSA-N	440.566	0.083	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1	32987870	KIYLKRPTOSUFLK-YJBOKZPZSA-N	438.550	0.635	0	40	ICAB	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C	3636115	IDGSLUSPEUNPMP-SFHVURJKSA-N	435.362	0.672	0	40	ICAB	
Cc1ccn2c(=O)cc(CN3C(=O)N[C@](C)(c4cccc(-n5cnnn5)c4)C3=O)nc2c1	12568057	DDMVGOMFSNXNOQ-OAQYLSRUSA-N	430.428	0.946	0	40	ICAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)C2=O)cc1OC	13071388	RRBAYNKPDOUNAL-DJJJIMSYSA-N	439.490	0.116	0	40	ICAB	
NC(=O)c1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)n2)cc1	13121054	TXKHOTRCZWUOPP-QGZVFWFLSA-N	446.533	0.787	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1	16823162	FFEUDDOBLXYGMO-CABCVRRESA-N	446.547	0.241	0	40	ICAB	
NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1	20746058	YQAPFFBNVVHJFS-UHFFFAOYSA-N	439.516	0.956	0	40	ICAB	
CNS(=O)(=O)Cc1ccccc1CNC(=O)CCc1ccc(S(N)(=O)=O)cc1	21972369	WLJFFLKYMQZSFM-UHFFFAOYSA-N	425.532	0.632	0	40	ICAB	
O=C(NCc1ccc(Cn2cccn2)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	29229651	KWMJSIPRJQVNMX-KRWDZBQOSA-N	429.502	0.713	0	40	ICAB	
COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1	35997757	SIAUFULGMVFNNS-UHFFFAOYSA-N	440.504	0.351	0	40	ICAB	
CC[C@@H](C)[C@@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	95983338	MWOCYLXURLKJAD-SJLPKXTDSA-N	425.551	0.823	0	40	ICAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCCO)c1ccccc1)S(C)(=O)=O	260717083	IAPMNBGBDDDNFB-FQEVSTJZSA-N	433.530	0.756	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	408596673	XLCMKUUSGZAKDQ-UHFFFAOYSA-N	443.503	0.276	0	40	ICAB	
CN(C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1)S(=O)(=O)c1cnn(C)c1	1775971862	WCMPQHFOJFXWMD-UHFFFAOYSA-N	425.478	0.429	0	40	ICAB	
COc1ccccc1NC(=O)Cc1noc(Cn2cc(S(=O)(=O)N(C)C)ccc2=O)n1	12747494	SXJGDBKIQDHZNM-UHFFFAOYSA-N	447.473	0.720	0	40	ICAB	
O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CCN(c2ncccn2)CC1	13127030	ZXLOFKXNLPYZHM-ZDUSSCGKSA-N	438.535	0.278	0	40	ICAB	
Cc1nc(C2CCN(C(=O)[C@@H]3CCCN(CCC(N)=O)C3)CC2)nc2c1CCC(=O)N2C	19739304	FHKIZHYPAMGQCI-QGZVFWFLSA-N	442.564	0.987	0	40	ICAB	
Cc1nn(C)c(C)c1S(=O)(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1	96025931	SGGZCCNTJMBXRF-UHFFFAOYSA-N	427.552	0.811	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	256678043	IMTFOTCIQPKKSP-OXUWNYNTSA-N	427.801	0.386	0	40	ICAB	
CC(=O)NCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1	643559451	XNAHYBWQALCZSR-ZDUSSCGKSA-N	438.912	0.712	0	40	ICAB	
COCCNC(=O)Cn1c(=O)n(CCc2ccc(OC)c(OC)c2)c(=O)c2ncccc21	9843928	FULWXUXEOMMZGT-UHFFFAOYSA-N	442.472	0.581	0	40	ICAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1	17540018	MBWLLFHEIFOBBW-FOIQADDNSA-N	435.502	0.640	0	40	ICAB	
Cn1c(=O)oc2ccc(S(=O)(=O)NCC3CCN(S(=O)(=O)C4CC4)CC3)cc21	96025891	DOSXHRDSZLTZDO-UHFFFAOYSA-N	429.520	0.614	0	40	ICAB	
CC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)CC1	585283107	PTWYNEOHQZACAW-XMMPIXPASA-N	447.576	0.951	0	40	ICAB	
Cc1nc(S(=O)(=O)N(C)C2CN(c3ccc4nnc(-c5cccnc5)n4n3)C2)cn1C	1775971307	MMGJGZKCMXJBIU-UHFFFAOYSA-N	439.505	0.738	0	40	ICAB	
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	2250704	NVKOWLVSRGVSNC-QGZVFWFLSA-N	449.485	0.659	0	40	ICAB	
CCn1cc(-c2nnc(SCC3=C(C(=O)O)N4C(=O)[C@@H](N)[C@@H]4SC3)n2CC)cn1	2784706	WXPMXCIAKWMRDU-ABAIWWIYSA-N	435.535	0.855	0	40	ICAB	
CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@H]1CCS(=O)(=O)C1	9217190	FYEPTPXGYOEBNN-ZDUSSCGKSA-N	429.568	0.596	0	40	ICAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2C[C@H]2CCCO2)C1=O	9503488	PPDXVLDSYJRZOX-KUHUBIRLSA-N	445.505	0.833	0	40	ICAB	
C[C@@H](NC(=O)c1ccccc1)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	32716914	FBPKFLQGUJJIRF-QGZVFWFLSA-N	445.545	0.468	0	40	ICAB	
COCc1nnc(NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccccc2)s1	36353873	VZJDJGDXHCXWKU-GFCCVEGCSA-N	425.492	0.202	0	40	ICAB	
CSCC[C@@H](NC(N)=O)C(=O)N1CCN([C@H](C(N)=O)c2ccc(Cl)cc2)CC1	95348835	IVSOMVRTEUSVOL-CABCVRRESA-N	427.958	0.801	0	40	ICAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(CC(N)=O)c2ccccc21	95472257	KXUBZLUCWXEQHS-OAQYLSRUSA-N	443.427	0.957	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	247750739	SKXPXFPKMWAWBT-DUUMQPLQSA-N	432.864	0.115	0	40	ICAB	
COc1ccc(C(=O)CN(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1OC	575424579	UEDFYWFMSITSGE-GJZGRUSLSA-N	446.547	0.067	0	40	ICAB	
COc1ccc2c(C)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1OC	2123398	QDCWZBFDNXDGBU-ZDUSSCGKSA-N	435.433	0.679	0	40	ICAB	biogenic
Cn1c(N)c(C(=O)COC(=O)COc2cccc(Br)c2)c(=O)n(C)c1=O	3228882	XAWZSTLVJDEJKA-UHFFFAOYSA-N	426.223	0.234	0	40	ICAB	
Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3325050	QMAYKGGNVJPGLD-HNNXBMFYSA-N	444.488	0.545	0	40	ICAB	
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N[C@@H]1CCS(=O)(=O)C1	3531278	JUGOROJVPNQRLJ-QGZVFWFLSA-N	427.482	0.785	0	40	ICAB	
O=C(COC(=O)c1cnccn1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9438627	YNAGLZUJTPZBJT-UHFFFAOYSA-N	440.865	0.946	0	40	ICAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCCN1C(=O)c3ccccc3S1(=O)=O)C2=O	14200762	XLDAKYOMKIQVNQ-XCLFUZPHSA-N	449.485	0.875	0	40	ICAB	
O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)NCCCN1CCOCC1	19831783	JLICAIQGVVSOLC-UHFFFAOYSA-N	438.956	0.844	0	40	ICAB	
CCOc1ccc(N([C@H](C)C(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1	22934850	IROMEZYMEKBOPD-QGZVFWFLSA-N	426.583	0.994	0	40	ICAB	
O=C(O)CN1C(=O)/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc21	34107812	ARECUNUAAQQJCV-ICFOKQHNSA-N	432.417	0.527	0	40	ICAB	
C=CC(=O)OC[C@@H](O)COCCCOCCCOCCCOC[C@@H](O)COC(=O)C=C	95871233	XTXPADSJLRJXBF-KDURUIRLSA-N	448.509	0.403	0	40	ICAB	
COc1ccc(C(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2OC)cc1	12080717	HVYHQIGRDLNSII-IBGZPJMESA-N	427.457	0.935	0	40	ICAB	
COCCN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	14240859	UMUHRIVMKYAFPO-OAHLLOKOSA-N	430.461	0.536	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2nc([C@H]3CCCN(Cc4cccnc4)C3)[nH]c(=O)c2C1	19583799	DZYBDPVDLVCIPZ-INIZCTEOSA-N	432.550	0.709	0	40	ICAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1	25066704	CLOIBXZMEVQFCF-APPDUMDISA-N	439.490	0.794	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)C2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1	96124174	CKQXGSTWFIXNCO-UHFFFAOYSA-N	442.505	0.238	0	40	ICAB	
C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2	253375216	OWEHGHUQRJSGTP-ZCCHDVMBSA-N	428.489	0.630	0	40	ICAB	
O=C(CN1CCN(CCO)CC1)NCc1cccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)c1	257340690	ZHERMQIKRLTDKW-JBACZVJFSA-N	431.537	0.019	0	40	ICAB	
Cc1cc2ccccc2n2c(=O)n(C[C@H](C)NC(=O)[C@H]3[C@H]4C=C[C@@]5(CN(C)C(=O)[C@H]35)O4)nc12	257367445	USFFBWWKGOERLL-MCURFVTFSA-N	447.495	0.874	0	40	ICAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1nc2c(c(O)nc(=O)n2C)n1C	507131740	LLXQSNZKLYSNDF-LLVKDONJSA-N	425.449	0.573	0	40	ICAB	
C[C@H](O)CN1CCN(C(=O)c2cccc(C(=O)N3CCN(C[C@H](C)O)[C@H](C)C3)c2)C[C@@H]1C	537150828	UVVHIETYSBOHOC-YRPNKDGESA-N	446.592	0.741	0	40	ICAB	
CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccsc1	2332242276	YHNUUVCTJMQMTE-JYJNAYRXSA-N	428.580	0.223	0	40	ICAB	
COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OC(F)F	2661681	YYOCXODFEFIMFX-FNORWQNLSA-N	439.371	0.716	0	40	ICAB	
CC(C)CNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	12140234	SAYFEEQBAAODRN-QGZVFWFLSA-N	441.506	0.083	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)NC(=O)N[C@H]1C	13133673	HNEFPEBPQZQTJR-LXKVQUBZSA-N	437.474	0.638	0	40	ICAB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@H](O)COc2ccccc2Cl)n(C)c1=O	23115196	IRUSATHMAAEYEG-ZDUSSCGKSA-N	449.895	0.364	0	40	ICAB	
CN(C)C[C@H](c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc1)C1(O)CCCCC1	306121438	GRDOISGIGBUYGA-UENCESEISA-N	439.505	0.298	0	40	ICAB	
CS(=O)(=O)N[C@H]1C[C@H]2CN(Cc3ccc(F)cc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242214	SDIQIEJFPOTUBQ-BZSNNMDCSA-N	438.525	0.055	0	40	ICAB	
CCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@@]12C(=O)N(C)c1ccccc12	989175	QPPLWMHMUZXPRR-OAQYLSRUSA-N	430.413	0.655	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	9127656	PESIRJXPXHDMNL-STQMWFEESA-N	427.479	0.102	0	40	ICAB	
O=C(COc1ccccc1)NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O	12790184	JLBXKESXVNQHRZ-UHFFFAOYSA-N	449.485	0.547	0	40	ICAB	
CN(C)C(=O)CN1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1	22932136	ZPXVMBSYKQIWNI-UHFFFAOYSA-N	427.505	0.854	0	40	ICAB	
COCCn1c(N)c(C(=O)CN2CCN(c3ccc(C(C)=O)cc3F)CC2)c(=O)[nH]c1=O	29148839	UXXSYWAFGNVUQX-UHFFFAOYSA-N	447.467	0.112	0	40	ICAB	
CCCCn1c(N)c(N(CC)C(=O)CN2CCC(C(=O)N3CCCC3)CC2)c(=O)[nH]c1=O	29160266	FKGXWRLPMWLHQN-UHFFFAOYSA-N	448.568	0.606	0	40	ICAB	
CS(=O)(=O)NCC[C@@H]1CCCCN1C(=O)NCCS(=O)(=O)Nc1ccccc1	58210008	JREZIGXWLWMPBZ-INIZCTEOSA-N	432.568	0.932	0	40	ICAB	
C[C@@]1(O)CC2(CCN(C(=O)[C@@H]3CCCNC3)CC2)OC[C@H]1n1cnc2c(N)ncnc21	585285518	KHGGCFXRASCPGO-STXHMFSFSA-N	429.525	0.482	0	40	ICAB	
CC(C)(C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F	3389285	PZOBRNZWHXKOGE-UHFFFAOYSA-N	425.385	0.550	0	40	ICAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)N[C@](C)(c3ccccc3)C1=O)C2=O	11266181	LNPDTUPUZHJNMO-WKHMMBAISA-N	427.461	0.986	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCCc2ccccc2)C1	31807778	GEJOYLMGVYIEFI-INIZCTEOSA-N	434.518	0.521	0	40	ICAB	
O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1	35355231	QUFJASLQIJGBCD-ZDUSSCGKSA-N	442.925	0.111	0	40	ICAB	
O=C(c1cccs1)N1CCN(c2nc(N3CCOCC3)nc(-n3ccnc3)n2)CC1	35598023	ZUGDOBXKFMSEAS-UHFFFAOYSA-N	426.506	0.918	0	40	ICAB	
O=C(CNC(=O)c1ccc(Br)o1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1	71892621	RDSIHMZOADHWBR-VXGBXAGGSA-N	448.339	0.540	0	40	ICAB	
CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2CC2)CC(=O)N(C)CC1=O	643570345	ACWMVWYKGKLUNZ-KRWDZBQOSA-N	430.505	0.401	0	40	ICAB	
C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC12CC3CC(CC(C3)C1)C2	9367378	UPQHEHWDEQADDC-HCVBEMKVSA-N	443.504	0.450	0	40	ICAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ncccn2)CC1	9820231	WFVDDEIZOOZSBI-QPJJXVBHSA-N	443.529	0.860	0	40	ICAB	
COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1C	10386018	WHUXVPKJOPYPLP-CYBMUJFWSA-N	448.501	0.447	0	40	ICAB	
CCCn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c(=O)[nH]c1=O	10610296	MZIJUIWYJXHEDB-UHFFFAOYSA-N	444.488	0.982	0	40	ICAB	
COc1ccc(CCNC(=O)Cn2c(=O)c3c(OC)c(C)cnc3n(C)c2=O)cc1OC	15880299	WRZKXMXYTCMVKI-UHFFFAOYSA-N	442.472	0.788	0	40	ICAB	
CCOCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20517625	PNWRNTLBSSSFOY-UHFFFAOYSA-N	444.492	0.021	0	40	ICAB	
Cn1c(N)c(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(=O)n(C)c1=O	32667998	GXSDGHHSZHHECU-UHFFFAOYSA-N	439.457	0.063	0	40	ICAB	
Cn1cc([C@@H](C(=O)O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(C(=O)O)cc21	36359537	NPDDGZVNJAQQKZ-KDOFPFPSSA-N	435.502	0.807	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(C(=O)CCn3cnc4sccc4c3=O)CC2)no1	48311169	DRLDSANTUQXVSE-UHFFFAOYSA-N	430.490	0.927	0	40	ICAB	
Nc1nc(N)c2c(n1)O[C@@]1(COCCN(C(=O)CCNc3ncnc4ccccc34)C1)C2	257312715	UPGAVZRTZSLRAR-NRFANRHFSA-N	436.476	0.619	0	40	ICAB	
COc1ccc(C(=O)CN(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1OC	575424582	UEDFYWFMSITSGE-HUUCEWRRSA-N	446.547	0.067	0	40	ICAB	
CN(C)C(=O)CN1Cc2ccccc2CC2(CCN(C(=O)C3(C(N)=O)CC3)CC2)C1=O	1565551060	IXPKWVWZLPGHRY-UHFFFAOYSA-N	426.517	0.534	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nnnn2-c2ccccc2)CC1	3409032	XQKQPGVVCDCGLM-UHFFFAOYSA-N	428.474	0.944	0	40	ICAB	
COc1cccc(NC(=O)N[C@H]2CCN(C(=O)C=C(C)C)[C@@H]2C(=O)N(C)CC(N)=O)c1	3839131	LBHZZLHQMFXCNR-LPHOPBHVSA-N	431.493	0.696	0	40	ICAB	biogenic,in-vitro
COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1	9034091	PFAKDUZAVJIMCH-RSNWOKGLSA-N	438.458	0.167	0	40	ICAB	biogenic
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)C1=O	10029267	HLRCMSSDAYAYGR-SCLBCKFNSA-N	431.478	0.443	0	40	ICAB	
CCC1(CC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O	12866938	XJEKEQCXDKESLR-UHFFFAOYSA-N	440.497	0.769	0	40	ICAB	
CN(C)C(=O)[C@H]1[C@@H](C(=O)NCCNC(=O)c2ccncc2)[C@@]1(C)C(=O)c1ccccc1N	19576048	BRIGDGQQZWSNGZ-YZZKKUAISA-N	437.500	0.733	0	40	ICAB	
CCOc1ccc(NC(=O)Cn2nc([C@@H]3CCCN(S(C)(=O)=O)C3)n(C)c2=O)cc1	23141214	WGJFNHOKEFMBET-CQSZACIVSA-N	437.522	0.758	0	40	ICAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)N(C)[C@H]1CCS(=O)(=O)C1	24820925	GPGZJAWMYSTSHU-HNNXBMFYSA-N	425.507	0.364	0	40	ICAB	
CS(=O)(=O)N1CCc2nc3n(c(=O)c2C1)CC1(CCN(C(=O)c2ccco2)CC1)C3	306137899	RJQQTUTUTMCUJA-UHFFFAOYSA-N	432.502	0.633	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1CC1CCCCC1	2332242078	DRDXMJFTJSFGMQ-FHWLQOOXSA-N	437.585	0.691	0	40	ICAB	
CCN(C(=O)CN1CCC[C@@](O)(Cn2cnc3ccccc32)C1)[C@@H]1CCS(=O)(=O)C1	12236003	BDAFKESORLHQPV-UTKZUKDTSA-N	434.562	0.899	0	40	ICAB	
COc1ccc(-c2cc(=O)n(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cn2)cc1	13807536	NSCZGJJXPXBVFO-UHFFFAOYSA-N	442.497	0.925	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3CCS(=O)(=O)C3)CC2)cc1	32803238	KPWGQPHBUAUIOJ-HNNXBMFYSA-N	445.563	0.536	0	40	ICAB	
Cn1cc(C(=O)NCc2cc(=O)n3c(n2)CN(C(=O)c2ccnc(F)c2)CCC3)cn1	585111047	XJAGYEWSJOKVDU-UHFFFAOYSA-N	425.424	0.487	0	40	ICAB	
C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	3299718	ZERKDHFFVLZURC-ZQHYZAEZSA-N	437.543	0.972	0	40	ICAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1sccc1C(N)=O	3324701	TZLNYIRIYXCVLX-VIFPVBQESA-N	436.471	0.456	0	40	ICAB	
Cn1c(N)c(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(=O)[nH]c1=O	3328706	SDLNOMZLDGYMTI-UHFFFAOYSA-N	426.454	0.638	0	40	ICAB	
CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	8719283	UFEQNUWEBHDDII-CJNGLKHVSA-N	449.485	0.925	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3)CC1	9409994	XVJUISIJTWSDTB-UHFFFAOYSA-N	438.506	0.938	0	40	ICAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2OC)cc1	9591048	DFQJUDGMNSTYHE-UHFFFAOYSA-N	448.457	0.995	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)Cn3cc(Cl)cn3)[C@H]2SC1	10127193	VPIBZGSOORZASO-JVAXNHSRSA-N	442.881	0.474	0	40	ICAB	
CN(CC(=O)N1CCN(CC(=O)NC2CC2)CC1)S(=O)(=O)c1ccc(Cl)s1	14168442	IRRUPDMOHPNZJE-UHFFFAOYSA-N	434.971	0.445	0	40	ICAB	
CC[C@@]1(c2ccc(NC(=O)C(=O)NCCCN3CCN(C)CC3)cc2)CCC(=O)NC1=O	20678072	LZQNDXURPARGDY-QHCPKHFHSA-N	443.548	0.463	0	40	ICAB	
Nc1noc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)n1	78879554	KIDOZHISIUXJOF-UHFFFAOYSA-N	443.445	0.595	0	40	ICAB	
COc1ccc(CCC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1	238748899	LVORRJFRGNQTJB-QMCAAQAGSA-N	434.441	0.395	0	40	ICAB	biogenic,in-vitro
Cc1ccc(=O)n(CC(=O)N2CCN(C)[C@@H](C(=O)NCCOc3ccccc3C)C2)n1	257332016	XVJNKFRLGRTESF-GOSISDBHSA-N	427.505	0.198	0	40	ICAB	
C[C@@H](C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)c2ccccc2C1=O	3281518	NNIVXPYDTVIMCP-AWEZNQCLSA-N	439.424	0.792	0	40	ICAB	
CCN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)[C@@H]1CCS(=O)(=O)C1	3385416	GPRMLZGLVDWPMU-CQSZACIVSA-N	433.486	0.535	0	40	ICAB	
C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O	3531249	IHWKDSPDGNBQLC-QFYYESIMSA-N	444.307	0.519	0	40	ICAB	
CCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1	8626294	XOEDAZWARXQBAP-OAHLLOKOSA-N	431.532	0.738	0	40	ICAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	15957063	QOSKODHHOYNDMK-XXPWESIGSA-N	448.479	0.881	0	40	ICAB	biogenic
O=C1CCCCCN1CC(=O)N1CCO[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1	19747332	DSCTZALABSDMIA-HXUWFJFHSA-N	428.533	0.965	0	40	ICAB	
O=C(CN1CCN(C(=O)c2ccccc2CN2C(=O)CNC2=O)CC1)N1CCCCC1	22697796	OPDAZPVXAURQEH-UHFFFAOYSA-N	427.505	0.509	0	40	ICAB	
CCOC(=O)c1ccsc1NC(=O)Cn1c(=O)c(N2CCCCC2)c(N)n(C)c1=O	32810215	SVKVZKQAFFYVFI-UHFFFAOYSA-N	435.506	0.996	0	40	ICAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)CC1	32907592	OLDSZVUVTGULIP-KRWDZBQOSA-N	431.580	0.920	0	40	ICAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c1	46585987	VELNRMCMQVJYHT-UHFFFAOYSA-N	430.442	0.969	0	40	ICAB	
O=C1C[C@H](C(F)(F)F)N(C(=O)CN(CCO)CCN2CCOCC2)c2ccccc2N1	79014729	CNFCPPQZJHPDEQ-QGZVFWFLSA-N	444.454	0.919	0	40	ICAB	
O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1	717465	IPXUFTHQKWLJBX-DLBZAZTESA-N	439.520	0.330	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2cccs2)cc1	9600522	UFOCXXQHLJAYQA-OAHLLOKOSA-N	439.515	0.536	0	40	ICAB	
CC(=O)N1Cc2ccccc2O[C@]2(CCCN(C(=O)CN(C)[C@@H]3CCS(=O)(=O)C3)C2)C1	12087172	OEUJSTOTMGKTHS-KNQAVFIVSA-N	449.573	0.908	0	40	ICAB	
CN(C)c1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	72273425	MBMPCVDHNBLSSZ-UHFFFAOYSA-N	445.501	0.625	0	40	ICAB	
O=C(N[C@]1(C(=O)N2CCN(C(=O)c3cnccn3)CC2)CCOC1)OCc1ccccc1	95468372	CMPBZTKUJCHJCF-JOCHJYFZSA-N	439.472	0.847	0	40	ICAB	
COc1ccc2[nH]cc(CCNC(=O)C[C@H]3C(=O)Nc4c3c(=O)n(C)c(=O)n4C)c2c1	100788685	YFONQKRGDFFJNL-CQSZACIVSA-N	425.445	0.359	0	40	ICAB	biogenic
CN(Cc1ccccc1)C(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O	8643451	XHNSIKGBMCKBKT-IZZBFERCSA-N	434.514	0.503	0	40	ICAB	biogenic,in-vitro
O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	9376955	DHTHDHUHVUJZAX-UHFFFAOYSA-N	433.530	0.980	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCc2ccccn2)cc1	9715689	GLIMPYMDRGXCQF-INIZCTEOSA-N	432.502	0.676	0	40	ICAB	
C[C@]1(NC(=O)CN(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)CCS(=O)(=O)C1	69391171	JKIXUWUCTPKEMR-BTYIYWSLSA-N	448.545	0.598	0	40	ICAB	
CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O	97653888	UDCRDQZHIFWOIA-MHWRWJLKSA-N	442.472	0.688	0	40	ICAB	
COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1	575425705	HLLJYXGVODRXEF-JKSUJKDBSA-N	443.499	0.763	0	40	ICAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1C	20031382	PWHYGFDOSGROJP-ZDUSSCGKSA-N	441.531	0.634	0	40	ICAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	20611110	ZZJWFNNADHQXDH-NSNOHRKYSA-N	434.452	0.491	0	40	ICAB	biogenic
C[C@H](O)CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NC[C@@H](C)O)cc2)cc1	41097222	YONUHWJKXQTQST-OKILXGFUSA-N	444.531	0.797	0	40	ICAB	
CC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(c3ncccn3)C2)CC1	72309581	IODJVVYUDFJOIQ-KRWDZBQOSA-N	425.555	0.592	0	40	ICAB	
CCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2ncccn2)CC1	72314406	SFUMSLOIMJKJFK-UHFFFAOYSA-N	444.521	0.064	0	40	ICAB	
NC(=O)CC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NC1CCOCC1	96012336	GYHBTZHLVPDMLC-AWEZNQCLSA-N	437.440	0.913	0	40	ICAB	
COc1ccc(CCNC(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC	100970379	RVAITGLSXRKYGN-UHFFFAOYSA-N	433.490	0.429	0	40	ICAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)s1	223489415	QUEAEOWCVZFYNH-LLVKDONJSA-N	444.516	0.969	0	40	ICAB	
C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N(C)Cc1ccccc1	23042851	WTZBYZNCPNEMOW-GDBMZVCRSA-N	435.502	0.742	0	40	ICAB	
O=C(NCc1cccnc1)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	36356996	BBAZWFWOSKAZEV-QGZVFWFLSA-N	444.513	0.772	0	40	ICAB	
COc1c2c(c(S(=O)(=O)NCCCN3CCOCC3)c3c1OCO3)CCN(C)C2	40313236	AQDOKLOKHFEXRX-UHFFFAOYSA-N	427.523	0.412	0	40	ICAB	biogenic
CC(=O)N1CCc2ncnc(-c3cnn(C)c3)c2C[C@@H](C(=O)N2CC[C@H](N(C)C)C2)C1	306138414	RXFJUAMBJOEUHU-AEFFLSMTSA-N	425.537	0.603	0	40	ICAB	
COC(=O)[C@H](NC(=O)[C@]1(O)C[C@H](NC(=O)Nc2ccc(C)cc2)[C@@H](O)[C@H](O)C1)C(C)C	3838465	QSWSSISUDNIKNZ-BVKCEDBHSA-N	437.493	0.046	0	40	ICAB	biogenic,in-vitro
COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C	6444553	HBAXXRMWAWLKAA-LBPRGKRZSA-N	434.474	0.437	0	40	ICAB	
Cn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1[C@@H]1CCS(=O)(=O)C1	9155208	WSXMYUVOVVASRQ-CHWSQXEVSA-N	438.531	0.766	0	40	ICAB	
Cc1nc(C2CCN(C(=O)C[C@H]3C(=O)NCCN3C)CC2)nc(N2CCOCC2)c1C	12142981	FNHJROCCIIMBRB-SFHVURJKSA-N	430.553	0.456	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc4n(c3=O)CCS4)CC2)cc1	15712864	HJLIZDSQDLUVQO-UHFFFAOYSA-N	436.515	0.504	0	40	ICAB	
Cn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)N2CCCc3ccccc32)c1=O	23141238	KDYQDTREXBDSMY-MRXNPFEDSA-N	433.534	0.700	0	40	ICAB	
CCCN1CCN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1	72326431	VDZHJEUVAALOOD-AOMKIAJQSA-N	428.537	0.888	0	40	ICAB	
CC(C)OCCN1CCN(C(=O)CCC(=O)Nc2ccc3c(n2)n(C)c(=O)n3C)CC1	89887874	ABMSZNPMJVNGBE-UHFFFAOYSA-N	432.525	0.560	0	40	ICAB	
CCOC(=O)CNC(=O)[C@@H]1COCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C[C@@H](C)O2	95996964	BMBLHXTUHSYLGG-ABAIWWIYSA-N	446.909	0.732	0	40	ICAB	
CCCn1c(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)cc2c(=O)n(C)c(=O)n(C)c21	96122089	QGDWYOQWNXIMEV-UHFFFAOYSA-N	448.501	0.481	0	40	ICAB	
CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	16025098	AKGKVHNQYDQQTE-MDFYPZETSA-N	449.305	0.843	0	40	ICAB	
COc1c2c(cc3c1OCO3)C[C@@H]([C@H]1C(=O)N=C(O)N=C1O)[C@]1(C2)C(=O)N=C(O)N=C1O	17196422	VFFBDMYDAPOTDG-QMMMGPOBSA-N	444.356	0.563	0	40	ICAB	biogenic
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1	23683050	JMPSSRJXZPTUHU-LPHOPBHVSA-N	439.559	0.982	0	40	ICAB	
C[C@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1	35644808	PBTXSZZKPHBHMA-ACIQBUGBSA-N	430.409	0.457	0	40	ICAB	
CC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H](N(C)C(=O)CN2C(=O)CCC2=O)CC1	257211667	BZUVKLCFRJRZHK-DNVFCKCGSA-N	429.517	0.971	0	40	ICAB	
NC(=O)C[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	16021008	IVMQJJIHDGUVPT-YQYRJILISA-N	436.443	0.664	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2cccs2)C1	20716474	HVADMJZQGZZADX-GFCCVEGCSA-N	426.520	0.193	0	40	ICAB	
CC(C)(C)S(=O)(=O)c1ccc2nn(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)n2n1	33268170	IRWLSRGECMOTCP-UHFFFAOYSA-N	447.473	0.873	0	40	ICAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCC(O)CC1	57608867	KALOURYAQLATIM-LJQANCHMSA-N	444.492	0.724	0	40	ICAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCCN1C(=O)c2ccccc2C1=O	102078098	FJUITIGQDNFRQI-UHFFFAOYSA-N	442.424	0.939	0	40	ICAB	
COCCN1C(=O)[C@@H]2[C@@H]([C@H](C)O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	105352356	SYBQALHEBYPZNF-LPRHKYBASA-N	438.278	0.197	0	40	ICAB	
CN(C)CCNC(=O)COc1c2c(c(Br)c3c1C(=O)N(C)CC3)OCO2	1547138645	DQPJZIZBAFEGSL-UHFFFAOYSA-N	428.283	0.863	0	40	ICAB	biogenic
Cc1ccc(CCCC(=O)N[C@@H]2CO[C@H](Cn3cc(C)c(O)nc3=O)[C@@H](O)[C@H]2O)cc1	1615155158	OMYHQQOQROFHCZ-IZBJGVDFSA-N	431.489	0.194	0	40	ICAB	
O=C(CO)Oc1ccc(-c2coc3cc(OC(=O)CO)cc(OC(=O)CO)c3c2=O)cc1	2060990602	FCRWSAWYQURGES-UHFFFAOYSA-N	444.348	0.153	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccco2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4293458	RDSVABCHEGNUBB-DIKXUDHVSA-N	441.389	0.093	0	40	ICAB	
NC(=O)[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1	12051351	VGUHDLHUAZCCMD-HXUWFJFHSA-N	431.514	0.983	0	40	ICAB	
CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1	12688478	LOZINLKKTOPKQD-UHFFFAOYSA-N	433.552	0.946	0	40	ICAB	
CC(C)CCN(C(=O)c1ccc(=O)n(C)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	14578917	CVXLQZFRLJYXLA-UHFFFAOYSA-N	438.488	0.954	0	40	ICAB	
COCCn1nc(C(=O)NC[C@H](c2ccc(OC)c(OC)c2)N2CCOCC2)ccc1=O	22703111	SSEZHMBVRJOJQO-GOSISDBHSA-N	446.504	0.710	0	40	ICAB	
CCCN(CC(=O)N1CCN(S(C)(=O)=O)CC1)Cc1nc2ccsc2c(=O)[nH]1	57315531	UDXBUJVPOOEFSP-UHFFFAOYSA-N	427.552	0.300	0	40	ICAB	
COCCN1[C@H]2CCN(C(=O)CNC(C)=O)CC[C@@H]2Oc2ccccc2S1(=O)=O	96145798	KDPSHKGTPDCRMX-HOTGVXAUSA-N	425.507	0.212	0	40	ICAB	
C[C@]1(c2cccc(CNC(=O)C3CCN(c4ccc5nncn5n4)CC3)c2)NC(=O)NC1=O	1251458896	CJJWJVUVKBFQNR-JOCHJYFZSA-N	448.487	0.712	0	40	ICAB	
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)CCc1cccnc1)OC[C@H]2n1ccc(O)nc1=O	2037977799	KENGMGMUQZSFQB-VVWQDTPRSA-N	430.461	0.553	0	40	ICAB	
CCn1cc(C(=O)NCC(=O)NCCCn2ccnc2)c(=O)c2cc3c(cc21)OCO3	9410786	LYZVTAIJGVTSPN-UHFFFAOYSA-N	425.445	0.883	0	40	ICAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	9723209	FFBJFMRUCNIFRC-UHFFFAOYSA-N	448.545	0.915	0	40	ICAB	
NC(=O)c1nn(CC(=O)NCC2(N3CCOCC3)CCCCC2)c(=O)c2ccccc12	23674994	JMFXAOACYHZKFL-UHFFFAOYSA-N	427.505	0.647	0	40	ICAB	
CC[C@@H](CO)N1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1	95448255	DNLXSJBGHSPMQV-ZWKOTPCHSA-N	425.551	0.673	0	40	ICAB	
COc1ccccc1OCCNC(=O)CNC(=O)Cn1c(=O)[nH]c2ccsc2c1=O	96097178	DBQHROHLLXPQCS-UHFFFAOYSA-N	432.458	0.071	0	40	ICAB	
O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H]1CCS(=O)(=O)C1	96232519	UJWSENDQYMXPPB-YOEHRIQHSA-N	432.502	0.714	0	40	ICAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C	408553200	OYIARLRRZPOACO-GFCCVEGCSA-N	427.504	0.957	0	40	ICAB	
CCn1cc(-c2nnc(SCC3=C(C(=O)O)N4C(=O)[C@@H](N)[C@H]4SC3)n2CC)cn1	2784707	WXPMXCIAKWMRDU-IAQYHMDHSA-N	435.535	0.855	0	40	ICAB	
COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCC(N)=O	13731704	NYAFFOKTQAFVKJ-UHFFFAOYSA-N	431.316	0.727	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(C)cc2)c(=O)n1CC(=O)NC[C@@H]1CCCO1	16045030	IBXCYEUPSNCAIN-GZOZJBSVSA-N	430.526	0.686	0	40	ICAB	
COc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)NC[C@@H]3CCCO3)CC1)CNC2=O	19562779	OKLVNMOLNLEKTR-AOMKIAJQSA-N	431.489	0.864	0	40	ICAB	
Cn1c(=O)c2[nH]c(SC(C(=O)N3CCCCC3)C(=O)N3CCCCC3)nc2n(C)c1=O	19681574	SOROHSMZVUHCTQ-UHFFFAOYSA-N	448.549	0.446	0	40	ICAB	
C[C@H](C(=O)NC(C)(C)C)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	21392284	TYAHFEXWIYBLJD-MRXNPFEDSA-N	439.582	0.528	0	40	ICAB	
COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCCN2CCOCC2)c1	22230289	OXIFRJHNXKQOTJ-GOSISDBHSA-N	425.551	0.995	0	40	ICAB	
C[C@@]1(NC(=O)c2ccc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)cc2)CCS(=O)(=O)C1	22553946	CKZYGBSIMIBEFF-QZTJIDSGSA-N	428.532	0.301	0	40	ICAB	
CCc1n[nH]c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C(=O)OC	33256070	BXGDEIHQTXOVSD-UHFFFAOYSA-N	436.490	0.994	0	40	ICAB	
CNC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)c2ccccc2Br)CC1	96121850	GCMDJFFKMBJAIB-UHFFFAOYSA-N	439.353	0.763	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N1CCC(C(N)=O)CC1	225056036	CFJGGVGLTOCUSC-UHFFFAOYSA-N	439.534	0.373	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1	408593871	OSJCFPVYJIKDEE-UHFFFAOYSA-N	425.551	0.853	0	40	ICAB	
CC(=O)O[C@H]1CO[C@@H](n2cnc3c(=S)nc(N)[nH]c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4991320	SSDMUAGUBCKTPL-AYIJCJCZSA-N	425.423	0.395	0	40	ICAB	
CC[C@@H](C)N(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1	8673092	DMZGFHTYYSGRJQ-ZIAGYGMSSA-N	435.502	0.823	0	40	ICAB	
COC(=O)c1[nH]c(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C(=O)OC)c1C	9120055	MFMVBENUUNWDHF-UHFFFAOYSA-N	437.474	0.891	0	40	ICAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCN(C)C)c(=O)c2[C@]12C(=O)N(C)c1ccccc12	9410068	ZUYKACVALMJBLW-QHCPKHFHSA-N	438.484	0.717	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1	12322805	OXOCVAQYCJONAV-DLBZAZTESA-N	433.530	0.581	0	40	ICAB	
C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12)C(=O)Nc1nccs1	16040007	DILXHGWWMIOHCN-WRGSQBHDSA-N	427.479	0.983	0	40	ICAB	biogenic
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	24820921	GPGZJAWMYSTSHU-OAHLLOKOSA-N	425.507	0.364	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)NCc2cccnc2)cc1	36353575	LTXJOLYZLRYLNE-GOSISDBHSA-N	445.501	0.236	0	40	ICAB	
C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23	95786121	YYLAARMDRFESOL-FBFRIGEZSA-N	443.463	0.908	0	40	ICAB	biogenic
Cn1cnnc1S(=O)(=O)C1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1	96104211	FYIOINDBQKAHFT-UHFFFAOYSA-N	430.490	0.380	0	40	ICAB	
CN(C)S(=O)(=O)N(C)CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21	225960206	IKXZINCPVCMDDV-IBGZPJMESA-N	446.529	0.835	0	40	ICAB	
Cc1nc(Cn2nc3n(c(=O)c2=O)C[C@@]2(CCN(C(=O)c4ccn(C)n4)C2)C3)cs1	306124920	CCFQETHFKSOOAS-IBGZPJMESA-N	427.490	0.040	0	40	ICAB	
O=C(NCc1ccc(/C=c2\sc3n(c2=O)CCN=3)o1)C(=O)Nc1cccc(Cl)c1	408831807	VLYMUTAMOCQZQZ-DHDCSXOGSA-N	430.873	0.873	0	40	ICAB	
Cc1nccn1CCC(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977858	QQKJCCOXWBMDNA-KJWYOANISA-N	433.465	0.120	0	40	ICAB	
CC(=O)N[C@H]1[C@@H](OC2CCCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4303655	SBJACEBXNZEQNU-UTBUEMAESA-N	429.466	0.992	0	40	ICAB	
CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	4355935	AFHVURHOFVGFLM-SFHVURJKSA-N	437.543	0.887	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCC(C(=O)N3CCCCC3)CC2)n(C)c1=O	8746468	YZGOEYPACPUYRG-UHFFFAOYSA-N	430.509	0.075	0	40	ICAB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1	9600513	AVODCMVUFHMDKW-CQSZACIVSA-N	427.479	0.667	0	40	ICAB	
Cc1c(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)ccc2c3c(c(=O)oc12)CCC3	11866824	VUGDIEJSHVZOPV-HNNXBMFYSA-N	430.461	0.802	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	12920218	DXEANJLLNANKGG-STQMWFEESA-N	436.939	0.714	0	40	ICAB	
COC(=O)C1CCN(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1	14066497	VEFYWDYYVODPDT-UHFFFAOYSA-N	429.477	0.015	0	40	ICAB	
CC(=O)[C@@H](C)n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20533303	JYDKLQGCTURWBE-CYBMUJFWSA-N	442.476	0.135	0	40	ICAB	
NC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCCC4)cc3)C2)CC1	36357591	NNGICYLNNISBLN-INIZCTEOSA-N	448.545	0.548	0	40	ICAB	
C[C@@H](NC(=O)COc1ccccc1F)C(=O)N1CCC[C@H](C(=O)CS(C)(=O)=O)C1	57774998	RANJLYOPOBHAJF-KGLIPLIRSA-N	428.482	0.562	0	40	ICAB	
NC(=O)c1cc(S(=O)(=O)NCC(=O)OCc2cc(Cl)c3c(c2)OCCCO3)c[nH]1	78999634	QIBDOVQLTMNYTC-UHFFFAOYSA-N	443.865	0.950	0	40	ICAB	
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1	79016180	DFQIRKZWCCAFLU-ZUOKHONESA-N	434.518	0.886	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3S(C)(=O)=O)CC2)c(C)c1	16961581	LOPJFENNZARFGW-KRWDZBQOSA-N	443.591	0.869	0	40	ICAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	30758048	XPDLWGGOCYVAGR-GFCCVEGCSA-N	429.495	0.947	0	40	ICAB	
Cn1c(=O)n(C)c2cc(CCC(=O)N3CC[C@@](C)(O)[C@H](n4ccc(O)nc4=O)C3)ccc21	257263453	LPZHVRTUXBLHCN-VGOFRKELSA-N	441.488	0.297	0	40	ICAB	
Cn1c(O)nc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)ccc3=O)CC2)cc1=O	1565520813	SDFZMHUXNWBLIQ-UHFFFAOYSA-N	440.435	0.198	0	40	ICAB	
Cc1ncnc(N2C[C@H]3CN(S(=O)(=O)c4ccc(OCC(N)=O)cc4)C[C@@H]3C2)c1C	1888906707	WGZPVGOEZCKCNF-HOTGVXAUSA-N	431.518	0.714	0	40	ICAB	
CC(=O)O[C@@H]1[C@H](CNC(=O)C(F)(F)F)O[C@H](OC(C)=O)C[C@H]1NC(=O)C(F)(F)F	5574433	KMKLIKYVQZRGBT-KATARQTJSA-N	438.277	0.322	0	40	ICAB	
COc1ccc(N2C(=O)c3ccc(C(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)cc3C2=O)cc1	20717156	HNPGVDARPUXYMJ-IAGOWNOFSA-N	430.438	0.384	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(N2CCN(C)CC2)nc1	22324629	DBLWAUIPUZVNON-UHFFFAOYSA-N	441.536	0.633	0	40	ICAB	
COC(=O)Cn1/c(=N/C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2cc(OC)ccc21	101345257	JGGJDTWSRYPURN-OUIWWDRTSA-N	441.531	0.983	0	40	ICAB	
C[C@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC4CCN(S(C)(=O)=O)CC4)cc1c32	101429408	RQZKISMPXFTMTI-CYBMUJFWSA-N	448.545	0.809	0	40	ICAB	
O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccs3)C2)C1=O	225394613	YXIONQDYAKWLDG-WBVHZDCISA-N	432.546	0.119	0	40	ICAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	4410001	IWDCQCIQMTVTBO-MRXNPFEDSA-N	436.577	0.208	0	40	ICAB	
O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	5885364	RMIMRCQCZZIEDQ-WOCWXWTJSA-N	433.848	0.062	0	40	ICAB	
O=C1NC(=O)[C@H](CC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)N1	9153998	RUQFGANKHSJAMO-JTQLQIEISA-N	435.289	0.424	0	40	ICAB	
CN(C)c1nc(N)nc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)n1	10533571	PTLJGXDXZDLODC-UHFFFAOYSA-N	438.485	0.803	0	40	ICAB	
CC(=O)NCC(=O)N1Cc2cn(C)nc2[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1	19701208	ULTVVKHKPGJZNJ-IBGZPJMESA-N	442.495	0.470	0	40	ICAB	
CC(=O)NCC(=O)N1CCO[C@@H](c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)C1	19759599	MORTVOKOOCNREW-OAQYLSRUSA-N	439.516	0.658	0	40	ICAB	
CCOC(=O)N1CCC(N[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccccc2)CC1	19796933	SSSZUIOLPHPYHK-IRXDYDNUSA-N	430.548	0.836	0	40	ICAB	
Cc1cc(C(=O)NC2CCN(CC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)on1	62580265	RLZXYVUIJHLXGH-UHFFFAOYSA-N	446.508	0.709	0	40	ICAB	
O=C(COc1ccc(-n2cccn2)nn1)N1CCN(c2cnnc(N3CCCC3)c2)CC1	96121070	LYMAGGKHZPQCMK-UHFFFAOYSA-N	435.492	0.780	0	40	ICAB	
COc1ccc(F)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	253400033	KJOIGEBYHCWCIT-UHFFFAOYSA-N	446.526	0.962	0	40	ICAB	
CNc1ncnc2c1ncn2[C@@H]1C[C@H](NC(=O)c2ccc(OCCCN)cc2)[C@H](O)[C@@H]1O	257303418	SHEMWOHOADMZQJ-CIRFHOKZSA-N	441.492	0.061	0	40	ICAB	
Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCC([C@]2(C)NC(=O)NC2=O)CC1	571484342	BPHMDJGPUAJITM-NRFANRHFSA-N	436.476	0.544	0	40	ICAB	
Cn1c(O)nc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1=O	1565523119	GNRCJRKTIIQBHC-UHFFFAOYSA-N	447.517	0.233	0	40	ICAB	
Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cccc1-n1cnnn1	8994012	YSFWEKFIAGOHGV-UHFFFAOYSA-N	431.478	0.582	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2ccccc2)cc1	9600265	BBMMEOQWXCNGCQ-IBGZPJMESA-N	447.513	0.517	0	40	ICAB	
CCOCCCNC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O	10099387	JGHFANHYGBWAFL-UHFFFAOYSA-N	443.504	0.597	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCCC(=O)NCc2ccnc(N3CCCC3)c2)n(C)c1=O	26926721	KQNXWTPQNKPGTM-UHFFFAOYSA-N	425.493	0.526	0	40	ICAB	
O=C(CN1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC1	36389534	NPRSOMNMGDTSMJ-GOSISDBHSA-N	438.525	0.402	0	40	ICAB	
Cc1nccn1-c1cc(CNC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)ccn1	48331942	UADMTLKEKSMVAM-OAHLLOKOSA-N	430.490	0.357	0	40	ICAB	
O=S1(=O)CC[C@@H](NC2CCN(S(=O)(=O)c3cnn(Cc4ccccc4)c3)CC2)C1	97163884	IPTNXMFVMQVJQX-GOSISDBHSA-N	438.575	0.861	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1	9613064	BITNWODKDDDHIA-UHFFFAOYSA-N	440.503	0.552	0	40	ICAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(C(=O)c2ccco2)CC1	10233865	IFWCWQJHTGSSJC-UHFFFAOYSA-N	425.449	0.035	0	40	ICAB	
COCCN(C(=O)COC(=O)[C@@H]1C[C@@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12867642	CDVZSZWZLIFEPF-DZGCQCFKSA-N	430.461	0.346	0	40	ICAB	
CN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	18218725	WLCIFHYPVLUUED-UHFFFAOYSA-N	433.852	0.517	0	40	ICAB	
CS(=O)(=O)NCCc1ccc(C(=O)CSc2nnnn2C[C@@H]2CCCO2)s1	21761956	AQSURCIMLDHCDH-NSHDSACASA-N	431.565	0.980	0	40	ICAB	
CC(C)NC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1	23258070	XBJRAPJDPWZEPM-SFHVURJKSA-N	428.599	0.087	0	40	ICAB	
CCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OCC)[C@H]2[C@@H]1[C@@H](C(=O)OCC)C(=O)[C@@H]2C(=O)OCC	101921129	VJQBZKAWMOEZKO-CLHCLYRXSA-N	426.418	0.101	0	40	ICAB	
Cc1ccc2cc(C)c3nn(CCNC(=O)[C@H]4[C@H]5C=C[C@@]6(CN(C)C(=O)[C@H]46)O5)c(=O)n3c2c1	257367394	IBQGEPJACURSKY-RAZUEPIFSA-N	447.495	0.794	0	40	ICAB	
COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O	257438093	HQQUZVFMUSCUJS-VASSTHHTSA-N	446.408	0.395	0	40	ICAB	biogenic
Cn1ccc(C(=O)N2CCC3(CC=CC[C@H]4COCC[C@H]4NC(=O)CNC3=O)CC2)n1	2037818691	MNXCKHSNQRIGCW-DLBZAZTESA-N	429.521	0.630	0	40	ICAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)NCC(=O)O)CC2)C(C)C)cc1	8606848	VPQUDVLMVQVANX-GOSISDBHSA-N	439.534	0.737	0	40	ICAB	
CCOC(=O)CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1	8637566	LCPBDTUJBHIRIS-MRXNPFEDSA-N	431.449	0.043	0	40	ICAB	
O=C(NCc1ccco1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	8684552	DKQCHPLFUFKELQ-HNNXBMFYSA-N	427.866	0.713	0	40	ICAB	
O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1	9464825	BVSBCULJRMCZAL-KGLIPLIRSA-N	437.543	0.971	0	40	ICAB	
Cc1cc(C)nc(SCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1	9882982	XWOFJDBLRBAGIP-UHFFFAOYSA-N	438.531	0.735	0	40	ICAB	
CCn1cc(C(=O)NCCCCCC(=O)NC[C@@H](O)CO)c(=O)c2cc3c(cc21)OCO3	13628669	SNLNWVQBWHACFB-CQSZACIVSA-N	447.488	0.510	0	40	ICAB	
CNS(=O)(=O)Cc1ccccc1CNC(=O)CCN1C(=O)NC2(CCCCC2)C1=O	24605854	ZTPUYQDHHYBMRY-UHFFFAOYSA-N	436.534	0.997	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)NCCc2cccs2)CC1	31811325	GJRNUTCCVKAUJZ-UHFFFAOYSA-N	426.520	0.193	0	40	ICAB	
CCc1c(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)cnn1-c1ccc(OC)nn1	48265497	WERIYIWPVODPOZ-MAUKXSAKSA-N	430.509	0.700	0	40	ICAB	
CCCn1cc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)cn1	2037977851	PFKKZXDLCFVWBY-TXCZRRACSA-N	433.465	0.445	0	40	ICAB	
CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCCCO	6758739	REXMHWHQXUPRQU-SFHVURJKSA-N	425.551	0.727	0	40	ICAB	
CN(c1ccc(-c2csc(NC(=O)Cn3[nH]c(=O)ccc3=O)n2)cc1)S(C)(=O)=O	9495147	DDZADWMPRQZSFL-UHFFFAOYSA-N	435.487	0.695	0	40	ICAB	
COC(=O)CCNC(=O)Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O	61717759	YEKHHNZIUHRNOI-UHFFFAOYSA-N	433.896	0.903	0	40	ICAB	
CN(C(=O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1	78800647	YKLZGSZSKOXMLN-JTQLQIEISA-N	430.426	0.509	0	40	ICAB	
COC(=O)C[C@H](c1ccc(OC)c(OCC(N)=O)c1)c1c(O)nc2ccccn2c1=O	96115948	AXKLNWBAYNLXEE-CYBMUJFWSA-N	427.413	0.968	0	40	ICAB	biogenic
C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCCN(C)C	101489368	MYDATDZTIWBKGD-OKZBNKHCSA-N	438.594	0.954	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@H]2O)c1	575421625	KFJTXUMSBWQQKL-JKSUJKDBSA-N	443.499	0.763	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	3376942	WTYWUKFUXTVMJC-UHFFFAOYSA-N	447.560	0.105	0	40	ICAB	
Cc1ccc(/C=c2\c(=O)n(Cc3ccccc3)c3nc4c(c(=O)n(C)c(=O)n4C)n23)cc1	8994245	QAENBRVGRYNKFP-QGOAFFKASA-N	427.464	0.951	0	40	ICAB	
COCCn1cnc2c1c(=O)n(CC(=O)NC(=O)NC(C)C)c(=O)n2Cc1ccccc1	9375997	HOTUUFYBRTWSNF-UHFFFAOYSA-N	442.476	0.289	0	40	ICAB	
Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)NC(=O)CN2CCCC2=O)c1	9958116	UGRTWHNFAZYMRO-UHFFFAOYSA-N	446.489	0.180	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NC)c1)[C@@H]1CCS(=O)(=O)C1	14241522	FHCJVPAIDINIBJ-GXTWGEPZSA-N	432.520	0.176	0	40	ICAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@H](C)C(=O)OC)CC3)nc21	18191261	GDAHUIAAXNPEJZ-LLVKDONJSA-N	448.505	0.068	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)c2csc(NCc3ccccc3)n2)c(=O)n(C)c1=O	24720768	MNHIHVVALVLRES-UHFFFAOYSA-N	429.458	0.775	0	40	ICAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NC(C)C)nc12	48988926	AGLCSEHAGLUUPB-AWEZNQCLSA-N	428.493	0.640	0	40	ICAB	
NCCCOc1ccc(C(=O)N[C@@H]2CCC[C@@H](n3cnc4c(N)nc(N)nc43)[C@@H]2O)cc1	257290564	QDLCHFUXEJOXSQ-BFYDXBDKSA-N	440.508	0.603	0	40	ICAB	
CCn1cc(-c2noc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cn1	390828737	BUGNOQJCZCLCAN-UHFFFAOYSA-N	446.489	0.904	0	40	ICAB	
O=S1(=O)C[C@@H](O)[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1	575423803	QHLHTCQPUUBZQJ-RKDXNWHRSA-N	449.142	0.648	0	40	ICAB	
CCOC(=O)NC(=O)COC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C	9093282	FKILAWROCIYMPR-UHFFFAOYSA-N	440.478	0.572	0	40	ICAB	
COC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12	9331760	HNRJXKSXBFVSLS-WCBMZHEXSA-N	428.142	0.675	0	40	ICAB	
Cc1ccc(OC[C@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10385451	VWNKYILDWBAXEJ-MRXNPFEDSA-N	444.536	0.464	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)N2CCN(Cn3nc4ccccn4c3=S)CC2)C[C@@H](C)O1	36823700	GWBDDYLYXXAHNF-GASCZTMLSA-N	426.568	0.794	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)NC(C)(C)C3=O)CC2)o1	40154152	PLVRLSAZWXTTGM-UHFFFAOYSA-N	442.494	0.093	0	40	ICAB	
COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	59728952	OFUWGCQDMVDLIR-GSNCRSPSSA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
NC(=O)Cn1nnn(-c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)c1=O	77100202	RSWXUPVXNQSNON-UHFFFAOYSA-N	442.379	0.734	0	40	ICAB	
COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1=O	225383354	FYXWABNQOINAPI-CABCVRRESA-N	441.406	0.237	0	40	ICAB	biogenic,in-vitro
CCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)NC2CCN(c4nc(C)c(C)c(O)n4)CC2)[C@H]3C1=O	257367381	GFNSCLYFTCNYQQ-DBHNTLKXSA-N	427.505	0.686	0	40	ICAB	
C[C@]1(NCC(=O)N2CCN(C(=O)CN[C@]3(C)CCO[C@@H]3C3CC3)CC2)CCO[C@@H]1C1CC1	543234896	AEICIXAEEOAATO-YCAMKHIRSA-N	448.608	0.752	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c(C)c1	575422324	BFYITAWFDMODGE-HUUCEWRRSA-N	436.577	0.173	0	40	ICAB	
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8685719	IDEBBPWXWFHKBU-AFDCHOCNSA-N	437.445	0.859	0	40	ICAB	
CCCn1c(N)c(C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)c(=O)n(C)c1=O	9167874	YCHHTLFMTRQVJY-UHFFFAOYSA-N	430.490	0.447	0	40	ICAB	
Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1	9253900	ZPERYEUSENRAGW-UHFFFAOYSA-N	426.520	0.128	0	40	ICAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NC[C@@H]1CCCO1	9519777	CKKOYUDURUFNLN-INIZCTEOSA-N	449.529	0.569	0	40	ICAB	
CS(=O)(=O)NC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1	9853411	TYPYIGMHINQAFA-UHFFFAOYSA-N	447.554	0.767	0	40	ICAB	
C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)N1CC(=O)Nc2ccccc21	12908915	PHMXEGSBSQMRLI-LBPRGKRZSA-N	430.442	0.401	0	40	ICAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1	15959432	JVRBFWIIQRJPPY-DOGKRZLPSA-N	448.479	0.800	0	40	ICAB	biogenic
CCn1cc(Cl)c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)n1	16193269	FLBVSFICUQZEDV-XHDPSFHLSA-N	428.854	0.472	0	40	ICAB	
CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1	20354924	JFTXQNRKMXEGNY-UHFFFAOYSA-N	426.477	0.746	0	40	ICAB	
C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1F	23074308	QIUAGJHQLKQARI-NWDGAFQWSA-N	425.438	0.861	0	40	ICAB	
O=C1CN(C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)CCN1	24973948	ITMPGXJMDNOFDM-HNNXBMFYSA-N	429.502	0.681	0	40	ICAB	
Cc1nn(C)c(-n2cncn2)c1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	58294116	XEWKZYKDPMEQHN-UHFFFAOYSA-N	449.468	0.722	0	40	ICAB	
O=C(NC[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O)OCC1c2ccccc2-c2ccccc21	223185238	USLKEBRNVKYNDJ-UTBUEMAESA-N	429.425	0.460	0	40	ICAB	
COCC(=O)N1CCN(C2CCN(C(C)=O)CC2)C[C@](O)(COc2cccc(F)c2)C1	585282455	KIKWHZHQZYILPS-JOCHJYFZSA-N	437.512	0.737	0	40	ICAB	
C=CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1	1625481287	YHGDVFVSVWOCLI-IYBDPMFKSA-N	436.534	0.923	0	40	ICAB	
CN1CCN(c2nccc(CN3CCC[C@@H](c4nnsc4S(C)(=O)=O)C3)n2)CC1	12251675	IYCCLHGZHIRUKC-CQSZACIVSA-N	437.595	0.863	0	40	ICAB	
CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccccc3)CC2)NC(=O)N[C@@H]1CC	13038128	DSARLAHQIZLFSM-MRXNPFEDSA-N	436.534	0.902	0	40	ICAB	
CCCCn1c(N)c(N(CC)C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(=O)[nH]c1=O	17967460	ZBMNIVNITXLGGC-KBPBESRZSA-N	433.509	0.837	0	40	ICAB	
CC(=O)NCc1ccc([C@H]2CN(C(=O)CCN3CCOCC3)C[C@@H]2C(=O)N(C)C)cc1	19698787	AVILPIZHPXEIGB-RTWAWAEBSA-N	430.549	0.675	0	40	ICAB	
O=C1NC(=O)C(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)=C1Br	40556424	PEKONOBQOAJNDG-UHFFFAOYSA-N	434.699	0.909	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC2CCN(c3ncccn3)CC2)c1	48289618	ONCFOZKNHCATFO-UHFFFAOYSA-N	448.549	0.454	0	40	ICAB	
O=C(CN1CCN(Cc2cccc(Br)c2)CC1)N[C@H]1CCS(=O)(=O)C1	89774416	ZZZBNBNIZPBNKU-INIZCTEOSA-N	430.368	0.870	0	40	ICAB	
COc1ccc(OC)c(N([C@H](C)C(=O)NCCCN2CCOCC2)S(C)(=O)=O)c1	220218503	QUPARNUEDIVXAS-OAHLLOKOSA-N	429.539	0.697	0	40	ICAB	
Cc1nc(N)nc(C)c1CCC(=O)N1CCOC[C@](O)(CNC(=O)c2cscn2)C1	257317041	VICRZGCBAHFGNP-IBGZPJMESA-N	434.522	0.085	0	40	ICAB	
CCOc1cc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)ccc1OCCN1CCOCC1	257338745	YYUPZSURYTWYOO-VXKWHMMOSA-N	448.608	0.589	0	40	ICAB	
O=C(CN1CCCC1=O)Nc1ccc(CCN(CCO)C(=O)CN2CCCC2=O)cc1	673506347	NDJJSXAMNFOFLV-UHFFFAOYSA-N	430.505	0.233	0	40	ICAB	
O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	17099479	ORVOYXYWTXWEBO-IBGZPJMESA-N	435.436	0.793	0	40	ICAB	
CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1cccs1	20465776	NOAZZZVHZSQHEF-KCITZHQASA-N	426.560	0.690	0	40	ICAB	biogenic,in-vitro
COc1ccc(-c2ccc(N3CCN(C(=O)CCn4ccc(=O)[nH]c4=O)CC3)nn2)cc1	38488106	YTRYGLKQXVZULY-UHFFFAOYSA-N	436.472	0.741	0	40	ICAB	
COc1ccc(S[C@@H](C)C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1	40154034	KDBFKHWQUOWYEZ-INIZCTEOSA-N	442.607	0.812	0	40	ICAB	
CCN(CC)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(CN(CC)CC)C(=O)[C@@H]3[C@H]12	100819603	MWYILWLIWSFDQH-FXXFJSFJSA-N	442.560	0.849	0	40	ICAB	
CN1C(=O)[C@H]2[C@H](C1=O)N1[C@H](c3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@@H]3N1[C@H]2c1ccccc1	102796789	HXVRQUWNLUVFFZ-IGOIZDSHSA-N	430.464	0.982	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	103516425	IHORFNLQKOWMTR-IKLLKDHHSA-N	446.891	0.505	0	40	ICAB	
Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)NC3CCCCC3)[C@@H](O)[C@H]2O1	225520880	FRSPTPBCLDNCAM-AFJOWOCMSA-N	435.525	0.344	0	40	ICAB	biogenic,in-vitro
Cn1c(NC[C@H](O)CO)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C	8667130	OIQZWWVVWDCYLT-JTQLQIEISA-N	428.276	0.554	0	40	ICAB	
O=C(NCCN1CCOCC1)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2	13624210	AEIOHSPVNBZTSU-PGVBMLAISA-N	427.457	0.150	0	40	ICAB	
Cc1cccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	16033992	QQCSVLDZCAEYMY-VGHKVXAASA-N	436.443	0.930	0	40	ICAB	
CCOCCN1CCN(CC(=O)N2CC[C@@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1	19531070	KDBWCRPJIOLKTM-LJQANCHMSA-N	431.581	0.940	0	40	ICAB	
COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)N1CCN(S(C)(=O)=O)CC1	22520179	YZEQSFQCRLHUAO-UHFFFAOYSA-N	435.502	0.950	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)[C@H]2CC[C@H](Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1	101623800	VCRSURRJSCAEHB-IYBDPMFKSA-N	448.545	0.600	0	40	ICAB	
COCC(=O)N1CCN(CC2(O)CCOCC2)C[C@](O)(COc2cc(F)cc(F)c2)C1	585285870	DKXNIRJSGDHOFW-OAQYLSRUSA-N	444.475	0.407	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C[C@@H]2CN(c3cnccn3)C[C@H]2C1	1888921733	JLGGUDMYRQNYNI-ROUUACIJSA-N	443.529	0.706	0	40	ICAB	
Cn1nccc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc2cccc1c2	2037972634	MQYYCYCUGPPDIW-SSGKUCQKSA-N	449.548	0.840	0	40	ICAB	
CCOC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1	928642	SMARICQKTJDOTE-UHFFFAOYSA-N	431.474	0.878	0	40	ICAB	
O=C(CN1C(=O)CC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9462767	OUNVZELDINBZLC-UHFFFAOYSA-N	435.502	0.965	0	40	ICAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1	9544603	BBHFJDALCJSGLL-UHFFFAOYSA-N	437.474	0.592	0	40	ICAB	
O=C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)=NN1	9614073	UYJPGJGISICBEC-UHFFFAOYSA-N	435.325	0.610	0	40	ICAB	
CC1(C)O[C@@H]2O[C@H](C(=O)NCCC(=O)Nc3nccs3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1	11024063	QBKNZJCSBINFFI-MCZMQQNQSA-N	427.479	0.984	0	40	ICAB	biogenic
CC(C)(C)NC(=O)CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	11713229	SKVSFSRKNQCUPY-AWEZNQCLSA-N	425.507	0.642	0	40	ICAB	
CCCCN(C(=O)CCN1C(=O)NC2(CCCC2)C1=O)c1c(N)n(CCC)c(=O)[nH]c1=O	21896688	PPQDRTANQUMSQU-UHFFFAOYSA-N	448.524	0.917	0	40	ICAB	
CCOC(=O)c1nnsc1NC(=O)[C@@H]1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	103582858	KHTDZBFGNKHGMN-SNVBAGLBSA-N	433.402	0.561	0	40	ICAB	
COc1ncccc1CNC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@@H]1O	225518251	NRCTWYZTAAIILW-GRLWTPEZSA-N	427.448	0.723	0	40	ICAB	biogenic,in-vitro
CC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1ccccc1S(=O)(=O)N(C)CCO	603904517	ZPTOATBDCLDKOW-IBGZPJMESA-N	431.514	0.893	0	40	ICAB	
CC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@](O)(COc2ccccc2)C1	2037946893	RXWOFUVJGJBSEF-FQEVSTJZSA-N	425.551	0.385	0	40	ICAB	
CCCn1c(N)c(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)c(=O)[nH]c1=O	8988115	HMGGHSQKHQKQHG-HXUWFJFHSA-N	444.469	0.884	0	40	ICAB	
CCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)c(C)c2)CC1	13371901	RIBLHYJGVFIUFO-IRXDYDNUSA-N	448.538	0.848	0	40	ICAB	
CC(C)(C)NC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	15175899	RHBHJYZNSFFLJP-UHFFFAOYSA-N	439.534	0.889	0	40	ICAB	
Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccn2)cc1	20465881	RYGWLXFEDYTBCQ-IVAOSVALSA-N	435.546	0.332	0	40	ICAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCCN1CCN(C)CC1	22935105	RCWZRWHZYGGGPT-UHFFFAOYSA-N	440.566	0.083	0	40	ICAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)OCCN1C(=O)c2ccccc2S1(=O)=O	102129014	YTXJJHCTJBDZDE-OKILXGFUSA-N	432.454	0.716	0	40	ICAB	
Cc1ccc2cc(C)c3nn(CCNC(=O)[C@@H]4[C@@H]5C(=O)N(C)C[C@@]56C=C[C@H]4O6)c(=O)n3c2c1	257367392	IBQGEPJACURSKY-LFALDJFMSA-N	447.495	0.794	0	40	ICAB	
O=S1(=O)CC[C@H](N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)C1	575422933	DNBVDKTXMPHZKN-STQMWFEESA-N	427.953	0.705	0	40	ICAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@@H](CNC(=O)Cn1ccccc1=O)OC2	1614940533	DQUPEUWCFMGGOV-KRWDZBQOSA-N	435.484	0.770	0	40	ICAB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)N1CCOCC1)c(=O)n2Cc1ccccc1	5266912	LXHSBNDIMYQDNE-UHFFFAOYSA-N	425.489	0.923	0	40	ICAB	
Cn1c(=O)c2c(nc(NCCCO)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O	10385926	ZMLHAMUTRLSQTQ-ZDUSSCGKSA-N	437.884	0.321	0	40	ICAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cnnn4)cc3)c2)CC1	13029007	PZTGTEMVCARDAE-UHFFFAOYSA-N	427.490	0.851	0	40	ICAB	
Cc1cccc(CC(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cc(=O)n(C)c(=O)n2C)c1	13607791	UHZMBLWNXWOQNA-OAQYLSRUSA-N	448.523	0.979	0	40	ICAB	
COC(=O)CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	13986732	JHCMLZSZKDEEEN-GFCCVEGCSA-N	439.515	0.355	0	40	ICAB	
C[C@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCN(C(=O)N2CCOCC2)CC1	23670326	VOKKGSKEBHTOTJ-OAHLLOKOSA-N	447.492	0.564	0	40	ICAB	
CCOc1cccc(NC(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1	72289431	RCUPLKVFWWRBBL-MRXNPFEDSA-N	431.536	0.752	0	40	ICAB	
O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1	1362943	GDDJFEKIZPYLCR-UHFFFAOYSA-N	440.499	0.915	0	40	ICAB	
CS(=O)(=O)N(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1	9193415	JZJQWCRMWHYKPG-UHFFFAOYSA-N	437.543	0.986	0	40	ICAB	
CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1	9634813	PHBNKESYXOZVOF-MRXNPFEDSA-N	440.518	0.784	0	40	ICAB	
COCCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2	9827550	OQPJIBCAZZVADW-UHFFFAOYSA-N	436.490	0.640	0	40	ICAB	
CCOC(CNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)OCC	10219665	GLCASCOCKWEQNL-UHFFFAOYSA-N	436.490	0.755	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1	27019733	IUYZHCDEHWMRDQ-CYBMUJFWSA-N	446.485	0.748	0	40	ICAB	
C[C@@H](CN1CCN(C)CC1)NC(=O)C(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1	79023634	SIGZOQMYYMGGBJ-AWEZNQCLSA-N	433.534	0.573	0	40	ICAB	
CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C[C@]1(O)CCN(c2ncccn2)C1	257226046	FIXHAJYXKBVYIR-HSZRJFAPSA-N	441.532	0.787	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCCN1CCOCC1	408703549	SMAXVKJONQIGAB-UHFFFAOYSA-N	427.523	0.168	0	40	ICAB	
C[C@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O	9128609	ICOXVXDTTNPHQX-HSBZDZAISA-N	430.461	0.202	0	40	ICAB	
O=c1c2cc3c(=O)n(CCCc4ncc[nH]4)c(=O)c3cc2c(=O)n1CCCc1ncc[nH]1	9287749	DTDBIFMATIFWCT-UHFFFAOYSA-N	432.440	0.624	0	40	ICAB	
Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)cc(=O)n(C)c1=O	9409486	POJSKEIAKSNSOV-MRXNPFEDSA-N	426.498	0.803	0	40	ICAB	
C[C@H](OC(=O)C1=COCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	11444899	COGIVFYZTHNJQS-ZDUSSCGKSA-N	426.447	0.466	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@H](C)O1	14197715	HASCQCQYNQXETD-HOTGVXAUSA-N	443.591	0.836	0	40	ICAB	
COc1cccc(NC(=O)[C@H](C)OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	32669957	YFOFYAQLLQSXDQ-GXTWGEPZSA-N	437.474	0.731	0	40	ICAB	
COC(=O)C1=NN(C(C)=O)[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12	100170977	JXDAKCXPAFIESZ-ZYHUDNBSSA-N	441.181	0.540	0	40	ICAB	
O=C(NC[C@@H]1CC(=O)N(C2CC2)C1)c1cccc(C(=O)NC[C@@H]2CC(=O)N(C3CC3)C2)n1	508107135	SEVINFZECYTBDR-GJZGRUSLSA-N	439.516	0.563	0	40	ICAB	
O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	2422873	KGXFRCNZHFTOIV-UHFFFAOYSA-N	433.309	0.741	0	40	ICAB	
CC(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1CN(C(C)=O)CCN21	9580801	OJZFKHIFXLGSNA-QGZVFWFLSA-N	427.461	0.275	0	40	ICAB	
O=C(NCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	12080674	HBNXTJLYDFZZKC-QGZVFWFLSA-N	439.440	0.744	0	40	ICAB	
CN(C(=O)c1cccc(S(C)(=O)=O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	14067326	BLXLJNOSNGNDSY-UHFFFAOYSA-N	428.470	0.847	0	40	ICAB	
CNC(=O)CN1Cc2c(C(=O)N3CCC[C@H](C)C3)ncn2-c2ccccc2S1(=O)=O	96147494	PGBLFVMJFMCPCD-AWEZNQCLSA-N	431.518	0.995	0	40	ICAB	
CN1CCN(S(C)(=O)=O)C[C@@H]1c1nnc2ccc(C(=O)NCc3cccnc3)cn12	96156596	TWKYMCHPLRIYHF-MRXNPFEDSA-N	429.506	0.302	0	40	ICAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@](C(OC(C)=O)OC(C)=O)(O3)[C@H]2C1=O	100377349	GTGQRWQUWXPFBW-IWLLQYOYSA-N	429.381	0.739	0	40	ICAB	
Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4cnccc4Cl)[C@@H](O)[C@H]3O2)cn1	225516786	RKPFHSYNQKIFAN-UZKILMIQSA-N	435.912	0.550	0	40	ICAB	biogenic,in-vitro
O=S1(=O)CC[C@H](N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc3cccnc23)C1	575425688	HHQYDDWGKUJPBY-GJZGRUSLSA-N	444.556	0.600	0	40	ICAB	
Cn1nccc1C(=O)N1CCC2(CC1)Cc1nn(Cc3ccc(F)cc3)c(=O)c(=O)n1C2	585105964	FFXLGKQRPFJIBD-UHFFFAOYSA-N	438.463	0.805	0	40	ICAB	
Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCCC3	3257897	FQQMPGSGEVTFSV-UHFFFAOYSA-N	447.542	0.828	0	40	ICAB	
O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	5412151	DWVANBHPEPSMOV-ZCTGUTNYSA-N	437.349	0.167	0	40	ICAB	
NC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc1	9001422	XBKGLOITVCFSDZ-UHFFFAOYSA-N	430.424	0.739	0	40	ICAB	
O=C(COC(=O)c1cccc(C(=O)OCC(=O)NCC(F)(F)F)n1)NCC(F)(F)F	9144731	ODBSOVAFQLUSFH-UHFFFAOYSA-N	445.272	0.752	0	40	ICAB	
CC(C)[C@@H](NC(=O)c1cc2c([nH]c1=O)CCC2)c1cc(=O)[nH]c(N2CCN(C)CC2)n1	19445523	PHAUEHVEWDKQLD-LJQANCHMSA-N	426.521	0.826	0	40	ICAB	
CC[C@@H](C)C(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(S(=O)(=O)N(C)C)CC3)C1	19499826	SIEZGDJXOXJINK-KGLIPLIRSA-N	425.555	0.687	0	40	ICAB	
CS(=O)(=O)NCC(=O)N1CC[C@@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1	19761687	GCXUUPTUQOXMHY-OAHLLOKOSA-N	446.529	0.572	0	40	ICAB	
C[C@H](NC(=O)c1ccccc1)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	32716916	FBPKFLQGUJJIRF-KRWDZBQOSA-N	445.545	0.468	0	40	ICAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(S(C)(=O)=O)CC1)cn2CCC(=O)O	36366731	HDSLDFSSUAWEJE-SFHVURJKSA-N	439.490	0.828	0	40	ICAB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1nc(N)nc(N(C)C)n1	37181199	OGONVPVRKBXSPV-LBPRGKRZSA-N	438.583	0.704	0	40	ICAB	
CCn1c(=O)c2ccccc2n(CC(=O)N2CCC[C@H](C(=O)Nc3nncs3)C2)c1=O	40151725	UNULPIWRBLBQJC-ZDUSSCGKSA-N	442.501	0.912	0	40	ICAB	
O=S(=O)(O)C(I)(I)S(=O)(=O)O	104340631	OKVBCLRKZDMVNZ-UHFFFAOYSA-N	427.963	0.243	0	40	ICAB	
CCOC(=O)[C@H]1CN(c2ncccn2)C[C@H]2CN(C(=O)c3ccnc(F)c3)CCN2C1	585108144	BSFUZRSYBJZOAB-IAGOWNOFSA-N	428.468	0.837	0	40	ICAB	
CC(=O)OC[C@H]1O[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	1570001170	YMHPPMXUORAPCY-MQVHAOHTSA-N	432.466	0.970	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)[C@H]1CCS(=O)(=O)C1	3323485	XZFBYAAITZFCCY-SGTLLEGYSA-N	425.532	0.867	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)cc1	3947502	LFEUICHQZGNOHD-IQQJEHGZSA-N	446.408	0.353	0	40	ICAB	in-man
O=C(CSc1nnnn1C1CC1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	21732482	MGSRGKFAZDARTE-INIZCTEOSA-N	430.490	0.611	0	40	ICAB	
CCNC(=O)CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccc(OC)cc23)CC1	36358686	RLKSYKGQJAEVTK-FQEVSTJZSA-N	432.477	0.614	0	40	ICAB	
COCCN1C(=O)C[C@H](N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O	102573576	VXZMGAUPFZBYGD-HNNXBMFYSA-N	449.451	0.786	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(O)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O	253493450	UDPLUTIBYLKPII-BTABJRDXSA-N	428.785	0.509	0	40	ICAB	
Cn1c(CCC(=O)N2CC[C@@H](O)[C@@H](O)[C@H](N3CCOCC3)C2)nc2cc(Cl)ccc21	257332258	XWLWLHTWTDZYHQ-OPYAIIAOSA-N	436.940	0.814	0	40	ICAB	
COC[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCc2cnn(C)c2)CCO1	1697901288	FQAZCGTUSDBDHS-DLBZAZTESA-N	438.554	0.398	0	40	ICAB	
CCc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5c(C)nn(C)c5C)C[C@@H]4C3)nn12	1888922050	COHKLDVYTNZOIU-GJZGRUSLSA-N	430.538	0.794	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4802708	HLVGVJFVAKPFOZ-AVNXNWIJSA-N	427.801	0.386	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccco2)c(C)c1	8684581	DRTFYQGCQVTKCS-KRWDZBQOSA-N	435.502	0.984	0	40	ICAB	
CCCCNS(=O)(=O)c1ccc(NC(=O)C(=O)OCC)c(NC(=O)C(=O)OCC)c1	12600142	WQHJFPYVTRNNCC-UHFFFAOYSA-N	443.478	0.768	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)cc1	14691764	FUALMXJKARIPGH-UHFFFAOYSA-N	428.474	0.818	0	40	ICAB	
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N3C(=S)NC(=O)C(C)(C)N23)cc(C(=O)OC)c1	19647049	UYKPFPZVZGWKPX-GFCCVEGCSA-N	448.457	0.210	0	40	ICAB	
COc1cccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	22229122	VDGYVQWSBXIBMN-UHFFFAOYSA-N	433.486	0.971	0	40	ICAB	
COc1ccc(OCCN2CCN(C(=O)Cn3c(=O)[nH]c4ccccc4c3=O)CC2)cc1	28836723	YMDAGJMFLVWKFU-UHFFFAOYSA-N	438.484	0.922	0	40	ICAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1	40119959	RXXBTVQGLNPYQJ-OAHLLOKOSA-N	445.563	0.143	0	40	ICAB	
O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N[C@H]1CCS(=O)(=O)C1	44893846	KTDHIGFXZVENEB-ZDUSSCGKSA-N	426.292	0.976	0	40	ICAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	102366800	WLPJJOSLZYDBIW-NUZBWSBOSA-N	432.907	0.889	0	40	ICAB	
CCCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	254364383	NPFOITLUHMWFMJ-MDMSPXHWSA-N	447.437	0.596	0	40	ICAB	biogenic,in-vitro
O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc4c(c3)OCO4)CO[C@H]12)c1cncnc1	4200781	NAMDAXQPURPPBK-WRFANHODSA-N	439.388	0.121	0	40	ICAB	biogenic,in-vitro
CC1(C)O[C@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@H]2C(=O)NCCC(=O)Nc1nccs1	6232690	QBKNZJCSBINFFI-WHPHWUKISA-N	427.479	0.984	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@@H]1C	9128062	ZZSCOULSCYPHAI-CYBMUJFWSA-N	439.490	0.643	0	40	ICAB	
CCc1ccccc1NC(=O)CN(C)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	9884710	BUIBFEZGAHUSPJ-UHFFFAOYSA-N	446.895	0.747	0	40	ICAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(CCc2ccccc2)CC1	22816419	VXOYPTIWTHEWIG-UHFFFAOYSA-N	435.532	0.845	0	40	ICAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222895013	GXWRHXLUWWKCHJ-PBHICJAKSA-N	429.514	0.729	0	40	ICAB	
O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c21	252463675	QKPKGDDHOGIEOO-NTJILINFSA-N	434.397	0.025	0	40	ICAB	biogenic,in-vitro
Cc1cc2ccccc2n2c(=O)n(CCNC(=O)[C@H]3[C@@H]4C(=O)N(C)C[C@@]45C=C[C@H]3O5)nc12	257367433	QYQGEMADUGYFKF-NWFVXXGESA-N	433.468	0.486	0	40	ICAB	
COCCn1ccc(C(=O)N2CC3(C2)[C@@H](COc2nccc(C)n2)CCS3(=O)=O)n1	306134006	NBPMFIUYUAESAL-OAHLLOKOSA-N	435.506	0.336	0	40	ICAB	
O=C(NCCN1CCNC1=O)C1=NO[C@@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1	585101346	ZQRZDWXJKPOXJF-KRWDZBQOSA-N	441.414	0.752	0	40	ICAB	
COCC(=O)NC[C@]1(O)CCN(Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O	585271524	ZOONULKXVTVQEE-NFBKMPQASA-N	449.548	0.138	0	40	ICAB	
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N(C)C1CN(c2ccc3nnc(C)n3n2)C1	1565522566	KOSOZPXSMPOPQO-ZDUSSCGKSA-N	426.506	0.682	0	40	ICAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@H](CNC(=O)CCS(C)(=O)=O)OC2	1565556708	RTNHGGIMCXCLIP-OAHLLOKOSA-N	434.518	0.342	0	40	ICAB	
Cc1nc(S(=O)(=O)N2CCC3(CC2)N(CC2CC2)C(=O)[C@H]2CN(C)CCN23)cn1C	1772595603	HJKXRYHUADZJHQ-QGZVFWFLSA-N	436.582	0.078	0	40	ICAB	
CS(=O)(=O)N[C@H]1C[C@H]2CN(Cc3cccc(F)c3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242180	OTJTYPVPMWTYRD-BZSNNMDCSA-N	438.525	0.055	0	40	ICAB	
C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)C(=O)N1CCNC1=O	9726905	IDYGKUDSQMPBND-LLVKDONJSA-N	440.503	0.881	0	40	ICAB	
CCN(CC)C(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1	23800357	VJCXXZDLYMXMKQ-OAHLLOKOSA-N	445.563	0.092	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CC(N)=O)CC1)n2Cc1cccc2ccccc12	56952873	MWKQXWCORUKQMI-UHFFFAOYSA-N	447.499	0.232	0	40	ICAB	
Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)c3cccc(OCCN)c3)C[C@H]2O)c(=O)nc1O	257249283	JHNXWEMLMGXJEH-AQOAWAETSA-N	446.504	0.012	0	40	ICAB	
COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5c(C)noc5C)C[C@@H]4C3)ncnc21	1888935230	BPYHFXXJJHZKDG-GJZGRUSLSA-N	447.521	0.834	0	40	ICAB	
COc1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCCNC(C)=O)nn2)cc1	8299062	YKMWREQRRVZKRI-NSHGMRRFSA-N	426.521	0.916	0	40	ICAB	biogenic,in-vitro
CC(=O)N1C[C@@H](C(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)Oc2ccccc21	9741987	HXAJZTXESUOOFN-SFHVURJKSA-N	449.467	0.944	0	40	ICAB	
COc1ccc(CCNC(=O)Cn2c(=O)c3c(OC)ccnc3n(C)c2=O)cc1OC	15880343	WUGUKPYLTZVPPS-UHFFFAOYSA-N	428.445	0.480	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)n(C)c1=O	21043644	HYWZSMSJJCAIRH-UHFFFAOYSA-N	447.879	0.607	0	40	ICAB	
NC(=O)CN1CCC(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1	32908381	OITRWNSUZVCFRM-MRXNPFEDSA-N	428.942	0.559	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)CN2CCN(Cc3nc4ccccc4n3C)CC2)CC1	49372146	IUUKUBHOYDRXKW-UHFFFAOYSA-N	428.537	0.992	0	40	ICAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	95351764	GTOMYFZNHUVMFD-WBAXXEDZSA-N	447.513	0.986	0	40	ICAB	
CC(=O)N1CCN(c2c(NC[C@@H](c3ccccc3)N3CCN(C)CC3)c(=O)c2=O)CC1	101704248	FJSQVOGEJULUFT-IBGZPJMESA-N	425.533	0.352	0	40	ICAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	101818029	AMZDEZGSLBOOGX-CALCHBBNSA-N	433.486	0.597	0	40	ICAB	
NC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc2c1CCC2	102236630	CAHLHYHCEPPBBW-QWRGUYRKSA-N	433.486	0.993	0	40	ICAB	
CCn1cc(CN2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)c(C)n1	643912688	FBYPDBOWKKGWGX-FKBYEOEOSA-N	440.585	0.799	0	40	ICAB	
Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cnn1C	2732378	XQEJYTJRHZRJHJ-INIZCTEOSA-N	449.533	0.707	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCC(C)C)cc1	4357225	MTOUBMHGLUAFAV-QGZVFWFLSA-N	427.523	0.711	0	40	ICAB	
CCN1CCN(c2ccccc2NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	12642619	DOPDAUBWDRTONF-MRXNPFEDSA-N	447.561	0.933	0	40	ICAB	
O=C(CN1CCN(c2ccc3c(c2)OCCO3)C1=O)N1CCN(C(=O)[C@H]2CCCO2)CC1	49390792	YEZIJAWXESJANS-GOSISDBHSA-N	444.488	0.550	0	40	ICAB	
Nc1nc(O)c2nc(CNc3ccc(C(=O)N[C](CCC(=O)O)C(=O)O)cc3)cnc2n1	1560406147	CQQQAXPNGIKCEA-UHFFFAOYSA-N	440.396	0.531	0	40	ICAB	
COCC(=O)N1CCN(c2ncnc3[nH]cnc23)C[C@H](Cc2cc(N(C)C)ncn2)C1	2037844102	OJYFCTGTMUYKKB-CQSZACIVSA-N	425.497	0.363	0	40	ICAB	
O=c1c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2)coc2cc(O)cc(O)c12	6143121	ISQRJFLLIDGZEP-FYIGHOIKSA-N	432.381	0.050	0	40	ICAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	12907220	KLGOHTKCPQGPBH-INIZCTEOSA-N	428.532	0.593	0	40	ICAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCN(CCO)CC1	20547394	KNSHKTYUBSVGIF-WWMYMODYSA-N	448.539	0.846	0	40	ICAB	
O=C(CSc1nnnn1C[C@@H]1CCCO1)NC[C@H]1CN(Cc2ccccc2)CCO1	22132018	BJGUVZWQBBKHTQ-ROUUACIJSA-N	432.550	0.961	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCCN3S(C)(=O)=O)CC2)s1	25914269	PZEVMMGWALYAPO-AWEZNQCLSA-N	435.593	0.704	0	40	ICAB	
CCOCCN(C[C@@H](C)C(=O)OC)C(=O)c1cnc2c(c1CC)c(=O)n(C)c(=O)n2C	89280371	WMADGKNBMOSPLQ-CYBMUJFWSA-N	434.493	0.482	0	40	ICAB	
CC(=O)NCc1ccc(S(=O)(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1	575424729	WFYFFTLQUIQHIF-IRXDYDNUSA-N	430.548	0.680	0	40	ICAB	
COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1	575425704	HLLJYXGVODRXEF-HZPDHXFCSA-N	443.499	0.763	0	40	ICAB	
CN1CCN(CC(=O)NC[C@@H](O)CO)CCOc2ccccc2Oc2ncccc2C1=O	643575170	DXCLJRBBWYIXHC-MRXNPFEDSA-N	444.488	0.110	0	40	ICAB	
COc1cc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1NC(C)=O	3440835	UJBQMEARJHOAST-UHFFFAOYSA-N	427.504	0.822	0	40	ICAB	
COc1ccccc1NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	6073879	ZLYTWGODQDNTCZ-FHWLQOOXSA-N	439.417	0.992	0	40	ICAB	
COc1ccccc1NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	13370936	ZLYTWGODQDNTCZ-CEXWTWQISA-N	439.417	0.992	0	40	ICAB	
O=CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc3ccccc23)CC1	19961738	HQCOKKOHRXPRNA-FQEVSTJZSA-N	437.500	0.269	0	40	ICAB	
NC(=O)N1c2ccccc2C[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc21	35644048	CMBFCYCIYDPVRG-DGYXETDDSA-N	430.413	0.409	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1	43465489	MGJLSBDCWOSMHL-YYDGMXKLSA-N	430.409	0.647	0	40	ICAB	biogenic
NC(=O)C1=NC2=NS(=O)(=O)c3ccccc3N2N1CC(=O)NCc1ccccc1F	69743246	CLRLZCLFJPAXTH-UHFFFAOYSA-N	430.421	0.121	0	40	ICAB	
Cc1nc(-c2ccc(N3CCN(S(=O)(=O)CCN4C(=O)CCCC4=O)CC3)nc2)no1	90558884	KOZOIPROMVTVIZ-UHFFFAOYSA-N	448.505	0.431	0	40	ICAB	
COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ncc[nH]3)N2C)cc1	96536582	KXZMWVSWCNPQAZ-KPLVRAHFSA-N	440.548	0.888	0	40	ICAB	biogenic,in-vitro
Cn1cnc2c1c(=O)n(CCCOC(=O)CCNC(=O)c1ccc(Cl)cc1)c(=O)n2C	9731398	RKCRICXVWKMRBS-UHFFFAOYSA-N	447.879	0.841	0	40	ICAB	
Cc1cc(C)c(NC(=O)CNC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)c1	9884702	IWINMAKKXJPZBD-UHFFFAOYSA-N	446.895	0.767	0	40	ICAB	
CCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1	13371554	JHLVIIZSKLEINS-HOTGVXAUSA-N	434.511	0.539	0	40	ICAB	
C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	14703106	CREAIWHTWRUGDL-NSHDSACASA-N	427.481	0.866	0	40	ICAB	
C[C@@H](C(=O)NCCc1nc(N2CCOCC2)ncc1C(=O)N1CCCC1)N1CCCC1	19697767	BOLKMNPNYDTGST-KRWDZBQOSA-N	430.553	0.692	0	40	ICAB	
CC[C@@H](C)S(=O)(=O)NCCc1nc(N2CCOCC2)ncc1C(=O)N1CCCC1	19697811	GBGHMMWHRLYPNZ-OAHLLOKOSA-N	425.555	0.810	0	40	ICAB	
COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)c1	22610435	RGKWWVZTBVAKLV-CQSZACIVSA-N	440.460	0.545	0	40	ICAB	
COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCOCC2)N3C)cc1	35442501	JQLGJSZODRLPFH-DWLFOUALSA-N	430.549	0.707	0	40	ICAB	biogenic,in-vitro
O=S1(=O)NC[C@H](O)CNC[C@]2(COc3cc(-c4ccccc4)ccc31)C[C@H](O)[C@H](O)C2	108318238	HMMLBELZCYXXQV-NXWNEQKCSA-N	448.541	0.477	0	40	ICAB	
CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc13	2509757	YQAUTKINOXBFCA-NMMWRFRPSA-N	433.501	0.646	0	40	ICAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[C@@H]1COc2ccccc2O1	2631147	KZKIUJFCXPDQNO-IBGZPJMESA-N	446.481	0.903	0	40	ICAB	
CCc1cccc(OC[C@@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	8994241	ZPGCBCOZNZVLML-INIZCTEOSA-N	442.520	0.177	0	40	ICAB	
CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9058195	OJDBXXKVYYHDFB-UHFFFAOYSA-N	443.489	0.984	0	40	ICAB	
COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccccn2)CS(=O)(=O)C3)cc1	10219755	QJNSMVNMCAGJLX-UHFFFAOYSA-N	441.469	0.959	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)C3=NN(C)C(=O)CC3)CC2)cc1	12821548	HBQJTGJGOPGBSR-UHFFFAOYSA-N	435.506	0.523	0	40	ICAB	
COc1cnc(C2(O)CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)CC2)c(OC)n1	19571952	NKIAGBSIJKAXSF-UHFFFAOYSA-N	435.502	0.950	0	40	ICAB	
O=c1occ(CN2CCCCC2)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1	79481464	WMQUUWCNPXMUGY-KRWDZBQOSA-N	425.551	0.636	0	40	ICAB	
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	95961510	ONFQQEFHJHLUHD-QWHCGFSZSA-N	440.591	0.467	0	40	ICAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)NCCSc2ncn[nH]2)c(Cl)c1	222834828	VLSQZZFSIRKORQ-UHFFFAOYSA-N	449.942	0.670	0	40	ICAB	
COCCOCC(=O)N1CCC2(CC1)Cc1ccccc1CN(CC(=O)N(C)C)C2=O	1565551458	NOBDGBCGXUZMPX-UHFFFAOYSA-N	431.533	0.931	0	40	ICAB	
Cc1ccc(Cn2c(SCC(=O)N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	1080859	SRQZCJBMKVMVJF-UHFFFAOYSA-N	443.529	0.741	0	40	ICAB	
O=C(NC[C@@H]1CCCO1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1	9234162	PROKSPBLKSEJAJ-LPHOPBHVSA-N	431.489	0.572	0	40	ICAB	
CCCCN(C(=O)C(=O)N(CCCC)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	12174904	UUBHGILRKRMIGA-HZPDHXFCSA-N	436.596	0.618	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	16682931	ZRAHTQMUBKTFKT-UHFFFAOYSA-N	441.506	0.387	0	40	ICAB	
CC(=O)N1CCc2cc(S(=O)(=O)N3Cc4cn(C)nc4[C@@H](C(=O)NC4CC4)C3)ccc21	19701441	RXTOXZPXDGGDQN-SFHVURJKSA-N	443.529	0.896	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc1	21231552	ROWOYAWGJCEIAY-HNNXBMFYSA-N	428.467	0.076	0	40	ICAB	
O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3coc4cc(O)cc(O)c4c3=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	35454640	NHEBJNCJBWUPCK-ZFORQUDYSA-N	446.364	0.142	0	40	ICAB	endogenous,in-man
Cc1nn(C)cc1[C@@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21	36621390	PMQMYTKXFOJWFH-IUIKQTSFSA-N	430.494	0.626	0	40	ICAB	
C[C@@H](CNC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2)n1cncn1	36719360	KVAZPXOVQRLJKE-ZSDSOXJFSA-N	425.493	0.908	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)cc1	49389229	LAFQNHMMEAHLCF-UHFFFAOYSA-N	432.458	0.621	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1F	238884873	PVRKBLKFXYWBQR-UHFFFAOYSA-N	432.499	0.653	0	40	ICAB	
O=C(NCCC1(O)CCOCC1)[C@@H]1CCCC[C@H]1C(=O)NCCC1(O)CCOCC1	553263680	IRDVPNLVRMCBCX-QZTJIDSGSA-N	426.554	0.888	0	40	ICAB	
O=C(CCCNS(=O)(=O)c1ccccc1)N1CCOCCOCCOCCOCC1	616581080	NGMMVJMEFLHINV-UHFFFAOYSA-N	444.550	0.654	0	40	ICAB	
CN(C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)[C@H]1CCS(=O)(=O)C1	9493611	BUMRVYSPEAFPGA-NSHDSACASA-N	425.431	0.485	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9662344	ACASTTZGXXONJW-UHFFFAOYSA-N	429.458	0.451	0	40	ICAB	
CCCn1c(N)c(C(=O)CNc2ccccc2C(=O)NC[C@H]2CCCO2)c(=O)[nH]c1=O	12527574	VCRPFRKXYRUQSX-CYBMUJFWSA-N	429.477	0.732	0	40	ICAB	
COCCn1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	12645465	LXPIYIJERTXNSJ-UHFFFAOYSA-N	425.536	0.953	0	40	ICAB	
CCN(CC)CC(=O)N1CCC(N2C(=O)NC3(CCN(C(=O)C(C)C)CC3)C2=O)CC1	19699381	GLSIEGUTSKWEBJ-UHFFFAOYSA-N	435.569	0.888	0	40	ICAB	
COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(Cl)cc1	20465302	WMAZLPSOGFVPQT-FWEDZOCSSA-N	434.942	0.218	0	40	ICAB	biogenic,in-vitro
CCOC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	32912183	VNHXFVUURVBOGX-UHFFFAOYSA-N	429.495	0.673	0	40	ICAB	
C[C@@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	35325624	YPARSZXJAKJIEX-LBPRGKRZSA-N	445.339	0.696	0	40	ICAB	
Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN(CC(=O)N3CCOCC3)CC2)c2ccccc21	36354305	FUJJEZIVTLKADM-HXUWFJFHSA-N	444.488	0.479	0	40	ICAB	
O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CC(=O)N3CCOCC3)CC2)c2ccccc21	36357356	MFCYOORTVOLNLX-NRFANRHFSA-N	444.488	0.328	0	40	ICAB	
Cn1c(=O)c2c(nc(NCCNC(=O)C3CCC3)n2Cc2ccc(F)cc2)n(C)c1=O	57681231	QSBBFXHJFRHIKX-UHFFFAOYSA-N	428.468	0.949	0	40	ICAB	
CCOc1cccc(NC(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1	72289432	RCUPLKVFWWRBBL-INIZCTEOSA-N	431.536	0.752	0	40	ICAB	
COCc1nc2ccccc2n1CC(=O)N1CC[C@@](C)(O)[C@H](n2cc(C)c(O)nc2=O)C1	257242015	IARBEMNYQAMRGL-VGOFRKELSA-N	441.488	0.978	0	40	ICAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(c1cccc(O)c1)[C@H]1CS(=O)(=O)C[C@@H]1O	575426245	PMQKMTUYWHTWSN-HOTGVXAUSA-N	441.483	0.752	0	40	ICAB	
COc1cc(O)cc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)c1	2061000120	MMZAWANLDLVWNL-YYDGMXKLSA-N	446.408	0.353	0	40	ICAB	
CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nc2c1c(=O)n(C)c(=O)n2C	6198422	LVDIVQULJKISRO-UHFFFAOYSA-N	431.474	0.971	0	40	ICAB	
COC[C@@H](O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1	9047627	AGJUTWSSEFQBHS-RDJZCZTQSA-N	439.534	0.338	0	40	ICAB	
CCN1CCN(S(=O)(=O)CCNC(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)CC1	12422850	KBANIDDDMDBYMA-HNNXBMFYSA-N	426.514	0.262	0	40	ICAB	
COc1ccc([C@@H](CNC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)N2CCOCC2)cc1	12984229	HDPIJYMCSZPNDX-LJQANCHMSA-N	446.529	0.682	0	40	ICAB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(N)=O)C(=O)O)CC1	15959429	IMWXYFOBMBVTQY-BLYZHGLHSA-N	442.513	0.267	0	40	ICAB	biogenic
Cn1c(=O)c2ccc(C(=O)N3CCN(C(=O)CCC4CCCC4)CC3)nc2n(C)c1=O	23131213	CCKVKHPGLTYDCF-UHFFFAOYSA-N	427.505	0.887	0	40	ICAB	
COc1ccc(-c2ccc(=O)n(CC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)n2)cc1	61721488	XOYFSBHCTJMMOW-QGZVFWFLSA-N	446.529	0.250	0	40	ICAB	
O=C(Cc1cccs1)Nc1ccc(-n2nnn(CC(=O)N3CCOCC3)c2=O)cc1	77100255	QGSGHHFOSQBCNC-UHFFFAOYSA-N	428.474	0.531	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)CC1	408705415	FEBZZMWGBGAEEZ-UHFFFAOYSA-N	441.506	0.915	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)c5cn(C)cn5)C[C@H]4C3)ncn2)n1	585613513	ANCDWAGHOFHXHJ-IYBDPMFKSA-N	428.522	0.770	0	40	ICAB	
COc1ccc(OC)c(C(=O)COC(=O)[C@@H](CO)NS(=O)(=O)c2ccc(F)cc2)c1	3344004	YMILUUDSGXYWIA-MRXNPFEDSA-N	441.433	0.908	0	40	ICAB	
COc1nc2c(ccn2[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	5810415	ARQVUVRDISQHNJ-LUXYFRNMSA-N	437.405	0.068	0	40	ICAB	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)NC[C@H]1CCCO1	9660639	KFHUGBPQGQBRKZ-OAHLLOKOSA-N	438.440	0.630	0	40	ICAB	
O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	9666483	QEQDQQNCVSXJJO-XOBRGWDASA-N	433.486	0.394	0	40	ICAB	
CC(C)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)nn1[C@@H]1CCS(=O)(=O)C1	11997135	YVUKMIAAGIDQMU-CQSZACIVSA-N	440.547	0.944	0	40	ICAB	
COc1ccc2c(C)c(CC(=O)N(C)CC(=O)N3CCN(C)CC3)c(=O)oc2c1OC	20647640	OUXASSKAVHCYPA-UHFFFAOYSA-N	431.489	0.894	0	40	ICAB	
CCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21	22309856	DCJOVDLVXIJPHO-NSHDSACASA-N	446.576	0.441	0	40	ICAB	
CCCn1nc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)ccc1=O	23079462	WWULJZUCCUVCJT-UHFFFAOYSA-N	448.530	0.805	0	40	ICAB	
COc1ccc(CC(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)cc1	2037977948	ZORIDTRUXCGCPR-YAJHFMINSA-N	445.472	0.776	0	40	ICAB	
CCn1cc(-c2nnc(SCC3=C(C(=O)O)N4C(=O)[C@H](N)[C@@H]4SC3)n2CC)cn1	2784704	WXPMXCIAKWMRDU-NHYWBVRUSA-N	435.535	0.855	0	40	ICAB	
C[C@@H](CSc1ncccn1)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	9518764	QXXVJVIGXFPDIE-CYBMUJFWSA-N	430.538	0.394	0	40	ICAB	
CCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2c(F)cccc2F)c(=O)[nH]c1=O	11128067	WTNMJBSNAYNYRL-UHFFFAOYSA-N	440.403	0.643	0	40	ICAB	
CNCC[C@@H](Oc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1C)c1ccccc1	22060297	DJWNPJFKTPNTAE-FSYJOVACSA-N	447.484	0.996	0	40	ICAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccco1	24601945	VHXMZUIKQMLSFR-MOPGFXCFSA-N	445.541	0.952	0	40	ICAB	
CCOC(=O)C1CCN(C(=O)COC(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)CC1	40025647	ZKSWPNJQUDXOSS-UHFFFAOYSA-N	446.504	0.742	0	40	ICAB	
CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)CNS(C)(=O)=O)C1	257235682	GYWTWXDYMZGAFM-MRXNPFEDSA-N	433.534	0.937	0	40	ICAB	
CC(C)(CC(=O)O)CC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1ccc(O)nc1=O)CO2	257248741	JEZNNHBEYCJNEO-XOBRGWDASA-N	437.493	0.914	0	40	ICAB	
CC(=O)NCc1ccc(S(=O)(=O)N(CCCC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1	575424636	URNWTXCZZAVYSG-OAHLLOKOSA-N	432.520	0.365	0	40	ICAB	
CN(C)c1nc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)nc(N(C)C)n1	575605518	BMDLKUAPTLQRAS-UHFFFAOYSA-N	431.522	0.317	0	40	ICAB	
CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1	8299073	MIPUQHSQWFNHOI-DSKINZAPSA-N	426.521	0.820	0	40	ICAB	biogenic,in-vitro
O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	8771101	NOSVMMXDOBRZRS-UHFFFAOYSA-N	427.548	0.714	0	40	ICAB	
O=C(NCc1cccnc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	9489780	BJYLBSYOEOASAW-KRWDZBQOSA-N	436.465	0.390	0	40	ICAB	
COCCNC(=O)CSc1nc(NC(C)=O)c(NC(=O)c2cccs2)c(=O)[nH]1	9518270	GQQCARSLTNOYFZ-UHFFFAOYSA-N	425.492	0.897	0	40	ICAB	
Cn1cc(S(=O)(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)c(=O)n(C)c1=O	10519500	PXUVKPFCENVALY-UHFFFAOYSA-N	435.502	0.646	0	40	ICAB	
Cc1c(C)n2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1CCO	12322334	MCNQLNAKBDWNLZ-UHFFFAOYSA-N	425.445	0.502	0	40	ICAB	
COc1ccc(/C=C/C(=O)N2CCC(C(N)=O)CC2)cc1S(=O)(=O)N1CCOCC1	12642334	WLSDGJXOFHSLIH-HWKANZROSA-N	437.518	0.453	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNC(=O)c1cccc(F)c1	13011426	VFIXBVSEEDWBSC-UHFFFAOYSA-N	438.481	0.345	0	40	ICAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(CC(=O)NC3CC3)CC2)C1=O	14135569	FKACLDNZLIFIEA-QHCPKHFHSA-N	441.532	0.353	0	40	ICAB	
CSCC[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	14242026	MXKKVMQSYSRWAU-CQSZACIVSA-N	434.971	0.963	0	40	ICAB	
CC[C@H](C)S(=O)(=O)NCCc1nc(N2CCOCC2)ncc1C(=O)N1CCCC1	19697812	GBGHMMWHRLYPNZ-HNNXBMFYSA-N	425.555	0.810	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	20572368	IHORFNLQKOWMTR-ONBJRVCNSA-N	446.891	0.505	0	40	ICAB	
CNCC[C@@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1C)c1ccccc1	22060300	DJWNPJFKTPNTAE-ZFBQMQJZSA-N	447.484	0.996	0	40	ICAB	
Cn1cnc2c1c(=O)n(CCCOC(=O)c1sccc1NS(C)(=O)=O)c(=O)n2C	40138915	WKEYONRCEMXYGZ-UHFFFAOYSA-N	441.491	0.114	0	40	ICAB	
CC(=O)N1CCN([C@H]2[C@H](NC(=O)c3cnn(C)c3)C[C@@H](Oc3ccccc3)[C@@H]2O)CC1	257311972	ULVULBQXEQHFOH-CGXNFDGLSA-N	427.505	0.263	0	40	ICAB	
Cc1cc2nc(C)n(CC(=O)N3C[C@H](O)[C@@H](n4cnc5c(N)nc(N)nc54)C3)c2cc1C	257337890	YUXUFSGONKQIJT-HOTGVXAUSA-N	435.492	0.710	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)c12	4349776	ZCOLJUOHXJRHDI-FHKHNKIZSA-N	432.381	0.050	0	40	ICAB	in-man
O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	9365140	LIABURYLUGUJQZ-QAPCUYQASA-N	444.513	0.809	0	40	ICAB	
C[C@@H](OC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)Nc1ccc(N2CCOCC2)cc1	12522043	PENLWUSZNOOPME-RHSMWYFYSA-N	425.507	0.817	0	40	ICAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(OC)cc2)cc1	25403702	PLSHZDZFQZUEAB-UHFFFAOYSA-N	441.531	0.339	0	40	ICAB	
CCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O	40114112	KBOGNWXZALKCPM-IBGZPJMESA-N	438.506	0.757	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1	62012577	HAUGWIRTQFRBIO-UHFFFAOYSA-N	441.517	0.875	0	40	ICAB	
COCCn1cnc2c(N3C[C@@H]4CN(S(=O)(=O)c5c(C)noc5C)C[C@H]4C3)ncnc21	1888935231	BPYHFXXJJHZKDG-HUUCEWRRSA-N	447.521	0.834	0	40	ICAB	
Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)CN2	1543800	GQCXGHHHNACOGE-SKDRFNHKSA-N	449.489	0.678	0	40	ICAB	in-vivo
CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@@]1(C)CCS(=O)(=O)C1	9216975	HNGKXJQECIWNSO-SFHVURJKSA-N	443.595	0.986	0	40	ICAB	
COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)Nc1ccc(C(N)=O)cc1	9317793	LAFIQZNYKYLCDJ-UHFFFAOYSA-N	432.458	0.911	0	40	ICAB	
COc1c2c(cc3c1[C@H](CNC(C)=C1C(=O)N(C)C(=O)N(C)C1=O)N(C)CC3)OCO2	20412148	AOCZRBCONDSLDA-ZDUSSCGKSA-N	430.461	0.867	0	40	ICAB	biogenic
Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)cc1	32747252	MADVLEWHXVQKLT-CQSZACIVSA-N	442.515	0.931	0	40	ICAB	
CCOCCn1c(N2CCN(Cc3ccc(F)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952909	UVMMSZICCFMBOR-UHFFFAOYSA-N	430.484	0.921	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	100188099	QNSWCCCHTNXZTQ-DLRJPAPCSA-N	429.381	0.877	0	40	ICAB	
CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NCCn2nc4c(C)cc5ccccc5n4c2=O)[C@H]3C1=O	257367418	ORSZAVQVDTUTDS-XMODTWTHSA-N	447.495	0.876	0	40	ICAB	
O=C(C[C@@H]1OC[C@H]2CN(c3cc(C(F)(F)F)ncn3)CC[C@@H]12)NCCN1CCNC1=O	585109510	VMCMFANGLATZCT-MCIONIFRSA-N	442.442	0.868	0	40	ICAB	
COC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCc2cnn(C)c2)CCO1	1697901291	FQAZCGTUSDBDHS-SJORKVTESA-N	438.554	0.398	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1	8844373	MGJLSBDCWOSMHL-KMHBYZIFSA-N	430.409	0.647	0	40	ICAB	endogenous,in-man
NC(=O)CCc1nnc(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)n1C1CC1	12766113	QFGMWYNLQWPONZ-ZDUSSCGKSA-N	427.552	0.301	0	40	ICAB	
CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccc5nncn5n4)CC3)ccc21	13847828	ILGVUALGHALNAY-UHFFFAOYSA-N	441.517	0.934	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@@H]1CCS(=O)(=O)C1	15686883	ZIJBJNJIXBRIEG-DZGCQCFKSA-N	446.547	0.518	0	40	ICAB	
O=C(O)Cn1cc([C@H](C(=O)O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21	36358633	HCRVMOPEPCCSFT-IFXJQAMLSA-N	435.502	0.656	0	40	ICAB	
Nc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@@H](c4ccncc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1	40576389	HOAHIHGOMCBTFW-XCJSNOFESA-N	440.349	0.143	0	40	ICAB	
CC(C)NC(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3NC(=O)CN(C)CCN(C)C)[C@@]21C	57774725	UZYIJQGRWSRXSH-YCRNBWNJSA-N	442.564	0.729	0	40	ICAB	
COCc1cc(=O)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(N2CCOCC2)n1	67219889	VHSOFIHFZAPPDS-UHFFFAOYSA-N	445.495	0.714	0	40	ICAB	
Cc1cc(C)c(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1C	575422585	LZCULNIITMIIDH-HOTGVXAUSA-N	435.589	0.977	0	40	ICAB	
Cc1cc(F)cc(CN2[C@@H]3CN(C(=O)N4CCOCC4)C[C@@H]3OCCS2(=O)=O)c1	1534645778	BYNPEOAPLLOKDI-MSOLQXFVSA-N	427.498	0.801	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)[C@@H]1CCS(=O)(=O)C1	9820910	VSHFZVCYELYUFQ-BFUOFWGJSA-N	437.474	0.218	0	40	ICAB	
CCCCn1c(N)c(N(CCC)C(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c(=O)[nH]c1=O	13000136	QNXNUUMEAIROAJ-HXUWFJFHSA-N	434.497	0.382	0	40	ICAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)CC1	13725421	OAAHMOVRZBGFOI-UHFFFAOYSA-N	443.547	0.550	0	40	ICAB	
CC(=O)NCC(=O)N1CCO[C@H](c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)C1	19759597	MORTVOKOOCNREW-NRFANRHFSA-N	439.516	0.658	0	40	ICAB	
CN(C)S(=O)(=O)N1CC[C@@H](c2ccc3c(=O)n(C)c(=O)n(Cc4ccccc4)c3n2)C1	257280362	OKNUVOQSJPNBQA-MRXNPFEDSA-N	443.529	0.739	0	40	ICAB	
CC(=O)Nc1cccc(-n2cnnc2S(=O)(=O)[C@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)c1	550010447	XWEGJNRGVSGPBR-OCCSQVGLSA-N	448.505	0.112	0	40	ICAB	
CC(=O)N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)Oc2ccccc21	10665058	LAPYPPFSVCNSEV-GOSISDBHSA-N	448.501	0.938	0	40	ICAB	
CCC1(CC)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O	13076122	QTRODWSPKJANJR-LLVKDONJSA-N	440.478	0.315	0	40	ICAB	
NC(=O)CSc1cnn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c1Cl	49401066	KKGBVJRHHXKTFU-UHFFFAOYSA-N	439.900	0.962	0	40	ICAB	
COCCNS(=O)(=O)c1cnn(-c2ccc(C)c(S(=O)(=O)NCCOC)c2)c1	78809091	OEBLKNRNKLUBIJ-UHFFFAOYSA-N	432.524	0.030	0	40	ICAB	
Cn1c(C(F)(F)F)nn(C2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)c1=O	575614684	AZHBJSQVYXHZDN-UHFFFAOYSA-N	439.460	0.436	0	40	ICAB	
CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1	6195053	YQOVMOJFAVHUKL-STQMWFEESA-N	448.501	0.907	0	40	ICAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)O)C(C)C)cc1	12658274	IWMSZVRUSOTVJA-CABCVRRESA-N	427.527	0.131	0	40	ICAB	biogenic
Cn1c(=O)c(C(=O)CN2CCN(c3ccccn3)CC2)c(N)n(Cc2ccccc2)c1=O	13145413	OIMRMOSDNZYTFV-UHFFFAOYSA-N	434.500	0.577	0	40	ICAB	
COc1c2c(cc3c1OCO3)C[C@H]([C@H]1C(=O)N=C(O)N=C1O)[C@]1(C2)C(=O)N=C(O)N=C1O	17196418	VFFBDMYDAPOTDG-MRVPVSSYSA-N	444.356	0.563	0	40	ICAB	biogenic
CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc1	70816197	YMAXEOVOQBAFBZ-UHFFFAOYSA-N	445.453	0.951	0	40	ICAB	
CN1c2ncccc2C(=O)NC12CCN(C(=O)CN1C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C1=O)CC2	72347096	WIQTVHHFVKSLFL-DACLVMHWSA-N	437.500	0.611	0	40	ICAB	
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCC[C@H]([C@]2(C)NC(=O)NC2=O)C1	79016183	DFQIRKZWCCAFLU-RBZFPXEDSA-N	434.518	0.886	0	40	ICAB	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)c1	100188104	OTPYFIVYIXXXSD-WSOZGMELSA-N	429.381	0.739	0	40	ICAB	
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	103516405	QLVGCLALYCJYMZ-JEFATFFCSA-N	446.891	0.505	0	40	ICAB	
CCC(=O)Nc1nnc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1	222773468	ODXCEZYKEZBPKH-UHFFFAOYSA-N	445.548	0.582	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12	253388715	HIWJJOYYZFELEZ-KQVZPOMWSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
Cc1nnc(COC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)o1	12551462	JJODNHTVQNRCSI-UHFFFAOYSA-N	449.489	0.962	0	40	ICAB	
Cn1c(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc(=O)n(C)c1=O	13607888	NOEWWXPBYJEQFV-IBGZPJMESA-N	438.459	0.881	0	40	ICAB	
CC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)c1	20851345	LSISJYAFZOHFDX-CQSZACIVSA-N	434.474	0.614	0	40	ICAB	
COCCNC(=O)CN1CCN([C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1	23367922	XVMWOBGFFRNUPU-CYBMUJFWSA-N	437.566	0.043	0	40	ICAB	
COc1ccccc1CCn1c2c(c(=O)[nH]c1=O)[C@](NC(C)=O)(C(F)(F)F)C(=O)N2	101341281	LZNIIFJCWLXUFP-QGZVFWFLSA-N	426.351	0.634	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1cc2sc(=O)oc2c(Cl)c1Cl	216305833	AXRUKOYBSKRHCP-CLIGRFLWSA-N	440.257	0.484	0	40	ICAB	
CN1c2ccc(F)cc2N(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)S1(=O)=O	575612064	JYIKKERQYDBDML-UHFFFAOYSA-N	434.515	0.115	0	40	ICAB	
O=C(Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)N1CCN(C(=O)c2cccs2)CC1	9446109	CETIRMFOJVAQLR-MRXNPFEDSA-N	436.465	0.504	0	40	ICAB	
CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1	20800006	RMQLUABGZTZWLW-AWEZNQCLSA-N	425.449	0.918	0	40	ICAB	
CC(C)OCCOC[C@H](O)CN(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O	78987034	MDFABPAEKZGINR-UTKZUKDTSA-N	439.484	0.854	0	40	ICAB	
CC(C)NC(=O)N1CC[C@@H](c2nnc3ccc(C(=O)NCCN4CCOCC4)cn23)C1	96156220	NQDYSECRVLIPAQ-MRXNPFEDSA-N	429.525	0.699	0	40	ICAB	
COc1ccccc1CNC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cnn(C)c3)O[C@@H]2[C@@H]1O	225517151	VTROAQOZFDPACB-ZNSCVOQBSA-N	430.505	0.511	0	40	ICAB	biogenic,in-vitro
CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@H]3C1=O	248086790	SMLDDWHDCGOXMO-TXXWUTRGSA-N	437.500	0.382	0	40	ICAB	
C[C@@]1(O)COCC2(CCN(C(=O)CCCC(=O)O)CC2)C[C@H]1n1cnc2c(N)ncnc21	257261206	LGEIHLUEGBGEOE-JLTOFOAXSA-N	446.508	0.985	0	40	ICAB	
CC(=O)N(C)[C@H]1CC2(CCN(C(=O)Cn3ncc4ccccc4c3=O)CC2)OC[C@]1(C)O	257328960	XHUIGRSLEXPEEJ-UGKGYDQZSA-N	442.516	0.776	0	40	ICAB	
NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@]3(CO2)CN(Cc2ncc(C(F)(F)F)[nH]2)CCO3)C1	2056226220	NFPJXLFSLAKOJQ-VBHSOAQHSA-N	445.442	0.512	0	40	ICAB	
CN(C(=O)c1ccccc1C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	3240383	ZLUVBGHELAQKDM-ZIAGYGMSSA-N	428.532	0.205	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)NC(=O)N[C@@H]1C	8861201	GYFUDCAOQKGDQG-GFCCVEGCSA-N	439.490	0.921	0	40	ICAB	
COCCn1c(N)c(C(=O)CSc2nnc(-c3ccc(C)cc3)n2C)c(=O)[nH]c1=O	9687598	OHBZKNFEPMXZFU-UHFFFAOYSA-N	430.490	0.844	0	40	ICAB	
O=C1NC(=O)[C@H](CCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)N1	12899374	PCPWSJIQUIGWPS-ZDUSSCGKSA-N	448.423	0.527	0	40	ICAB	
Cc1ccc(NC(=O)COC(=O)c2ccc[nH]c2=O)c(S(=O)(=O)N2CCOCC2)c1	15481522	LYEZJAUBUPAXIM-UHFFFAOYSA-N	435.458	0.500	0	40	ICAB	
CCN(c1cc(OC)c(OC)cc1C(=O)NCCCN1CCOCC1)S(C)(=O)=O	22252333	DABIDWCOYFPSAY-UHFFFAOYSA-N	429.539	0.942	0	40	ICAB	
NC(=O)c1c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)sc2c1CCC2	22804420	ICVUQDFKRWHIMZ-LBPRGKRZSA-N	426.564	0.079	0	40	ICAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)NCc1ccccc1OC	24714844	YPCRPDOOMQGZLQ-UHFFFAOYSA-N	446.456	0.968	0	40	ICAB	
CSCC[C@](C)(O)CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2	77099812	ZKUOMRFDJGZIIW-SFHVURJKSA-N	429.564	0.958	0	40	ICAB	
O=C(c1ccco1)N1CCN(C(=O)[C@H]2CCCN(c3ccc(-n4cncn4)nn3)C2)CC1	96394810	MNQVLQZWRSEYER-INIZCTEOSA-N	436.476	0.851	0	40	ICAB	
COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CC(S(=O)(=O)c2nccn2C)C1	225679244	MHQKNWPWNQJGOD-UHFFFAOYSA-N	428.470	0.878	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)CCCC(=O)O)CC2)OC[C@@H]1n1cnc2c(N)ncnc21	257219375	DGOGFXLTPSAJJN-DJJJIMSYSA-N	432.481	0.737	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CCN(Cc3ccc(F)cc3)CC2)C1	585290193	OGFBPNYFVYJGDE-YADHBBJMSA-N	449.548	0.740	0	40	ICAB	
COCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2[C@@H]1O	604382025	ZMVSYKKWAXUHFQ-SGFSRKTBSA-N	425.457	0.063	0	40	ICAB	biogenic,in-vitro
O=P(O)(O)OC[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@@H](O)[C@H]1O	3212712	DWVANBHPEPSMOV-PLNCSYRRSA-N	437.349	0.167	0	40	ICAB	
CC(C)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12)C(=O)N[C@@H](C)C(=O)O	6190657	DRZJBMUBFNUJCT-DGPDQSHLSA-N	444.481	0.113	0	40	ICAB	
CCCCn1c(N)c(N(C)C(=O)c2ccc3c(c2)[nH]c(=O)c(=O)n3CC)c(=O)[nH]c1=O	9596448	ZYEUHKNPZFNGFR-UHFFFAOYSA-N	428.449	0.219	0	40	ICAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21	11001526	UMTYTXOLCKSHMQ-QGZVFWFLSA-N	446.529	0.882	0	40	ICAB	
O=C(CNC(=O)c1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	13120677	NGRJJEKSYQNZCR-UHFFFAOYSA-N	435.477	0.893	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)c1nn(CC)c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1	14246026	NHXMUGKCZTUCGO-UONOGXRCSA-N	435.502	0.997	0	40	ICAB	
C[C@H](NC(=O)[C@@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1	23053621	VJVAORUJVNJDLM-SQWLQELKSA-N	435.502	0.961	0	40	ICAB	
O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-n4cccn4)nc3)cc2)CCN1	24900005	MPOOTTFPTLXJBF-UHFFFAOYSA-N	426.458	0.640	0	40	ICAB	
CCN1CCN(c2ccc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)CC1	32678978	ZJVWNNQFYONMGB-SFHVURJKSA-N	447.561	0.933	0	40	ICAB	
Nc1nnc(SCC(=O)Nc2nonc2NC(=O)CSc2nnc(N)s2)s1	35163843	WWAFZDSDLKGAOU-UHFFFAOYSA-N	446.525	0.399	0	40	ICAB	
NC(=O)c1nnn(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1	70999208	OGDLQKBVBHTXHN-UHFFFAOYSA-N	441.473	0.798	0	40	ICAB	
COCC(=O)N1CCC2(CC1)CC[C@@]1(C(=O)NCC(C)C)CN(S(C)(=O)=O)C[C@@H]21	96143736	COEDTNXIUVSIJS-OXJNMPFZSA-N	429.583	0.685	0	40	ICAB	
CN(C(=O)CC(C)(C)CC(=O)O)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1	257206484	BDRHDXHOQMULKM-MRRFBWAASA-N	434.497	0.402	0	40	ICAB	
CC(C)CNC(=O)[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1	643562223	KVTRESAVOTXPBX-LPHOPBHVSA-N	432.521	0.597	0	40	ICAB	
COc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl	9438536	FBWJZQMDQYYUFT-UHFFFAOYSA-N	435.824	0.278	0	40	ICAB	
COC(=O)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1)C(C)C	12659133	IMIDYOIXFVGFJC-CVEARBPZSA-N	441.554	0.219	0	40	ICAB	biogenic
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1	35380505	QSVYZBKMSVICER-HNNXBMFYSA-N	447.604	0.233	0	40	ICAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1	38828110	FWVPSVFZCOZMSQ-AWEZNQCLSA-N	441.444	0.848	0	40	ICAB	
NC(=O)Cn1nnn(-c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)c1=O	77100180	QQQBDDKOTMKPJI-LBPRGKRZSA-N	439.407	0.045	0	40	ICAB	
Cc1nnc2ccc(N3CCN(C(=O)c4nc(S(C)(=O)=O)n5ccccc45)CC3)nn12	89740936	XPTIPNCEVNPCEH-UHFFFAOYSA-N	440.489	0.446	0	40	ICAB	
CCn1nc(C)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)c1C	244975104	IBTRLXTUBNIDAG-UHFFFAOYSA-N	444.583	0.647	0	40	ICAB	
Cn1nc(C2CN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)C2)c2cccnc21	585291568	RVTXMPVPZLTICY-NQIIRXRSSA-N	443.529	0.164	0	40	ICAB	
Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc3c(c2)OCCCO3)c1=O	12567732	WFFRLLJWMWLTCG-UHFFFAOYSA-N	429.477	0.920	0	40	ICAB	
COc1ccc(C)cc1NC(=O)Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O	16849854	FNDYCJZTIOQYBD-CYBMUJFWSA-N	431.474	0.908	0	40	ICAB	
CCCNC(=O)CSc1nnc(S[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)s1	22094178	PTWPUSICPBTOEA-NXEZZACHSA-N	438.622	0.940	0	40	ICAB	
O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C12CC3CC(CC(C3)C1)C2	103184796	FRAFPDLFQRAJKO-DQIPQXECSA-N	429.477	0.593	0	40	ICAB	
COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	169703396	OTPYFIVYIXXXSD-KGWSRGFLSA-N	429.381	0.739	0	40	ICAB	
O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1	257206205	BCIMIMFAOYKKOB-OAGGEKHMSA-N	428.411	0.850	0	40	ICAB	
CN1CCN([C@H]2CC[C@](CNC(=O)CN3CCOCC3)(c3ccccc3)CC[C@@H]2O)CC1	257283306	OXSSXFPSIGVYCF-LSQMVHIFSA-N	444.620	0.924	0	40	ICAB	
C[C@]1(NCC(=O)N2CCN(C(=O)CN[C@]3(C)CCO[C@H]3C3CC3)CC2)CCO[C@@H]1C1CC1	543234891	AEICIXAEEOAATO-NVPYSNMXSA-N	448.608	0.752	0	40	ICAB	
CC(=O)Nc1cccc(-n2cnnc2S(=O)(=O)[C@@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)c1	550010445	XWEGJNRGVSGPBR-GXTWGEPZSA-N	448.505	0.112	0	40	ICAB	
COc1ccc(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c(OC)c1	575425702	HLLJYXGVODRXEF-CVEARBPZSA-N	443.499	0.763	0	40	ICAB	
CCc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5cn(CC)c(C)n5)C[C@H]4C3)nn12	1888926467	SJSIFDDWXZVRCR-GASCZTMLSA-N	430.538	0.968	0	40	ICAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1n[nH]c(=O)c3ccccc13)C2=O	9244701	MSFGDVADXLPIBP-UHFFFAOYSA-N	427.417	0.612	0	40	ICAB	
Cn1c(=O)c2c(nc(N3CCN(c4cccc(Cl)c4)CC3)n2CC(=O)O)n(C)c1=O	11693969	DAKYYVMJUIOYHH-UHFFFAOYSA-N	432.868	0.498	0	40	ICAB	
CN(C)S(=O)(=O)N1CCc2nc([C@H]3CCCN(CC4=CCCOC4)C3)nc(O)c2C1	19583767	QSWOKVUMZCYIPC-INIZCTEOSA-N	437.566	0.873	0	40	ICAB	
Cn1c(=O)c2ccc(C3CCC(CNS(=O)(=O)N4CCCC4)CC3)nc2n(C)c1=O	19742993	LXTMVWJCUHWPQH-UHFFFAOYSA-N	435.550	0.836	0	40	ICAB	
C[C@@H](OC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1)C(=O)Nc1ncnc2nc[nH]c12	22868032	SPQXGESIMACWIM-LLVKDONJSA-N	438.448	0.634	0	40	ICAB	
Cc1nn([C@H](C)C(=O)NCCn2nnn(-c3cccs3)c2=O)c(=O)c2ccccc12	72341049	ZZIUDKYXQALSJQ-CYBMUJFWSA-N	425.474	0.886	0	40	ICAB	
CC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CN(c3cc(-n4cccn4)ncn3)C2)cc1	253471801	FSLZQHFWEBVCDP-UHFFFAOYSA-N	448.487	0.603	0	40	ICAB	
CN(C)C(=O)N1C[C@H]2CN(C)C(=O)c3c(C(=O)NCCc4ccccn4)ncn3[C@H]2C1	306137085	QLGDDPMURIOAEC-ZBFHGGJFSA-N	425.493	0.491	0	40	ICAB	
CS(=O)(=O)N1CCc2nc(N3CCCC3)nc(C(=O)NCCc3ccccn3)c2C1	306137231	QPYMSVPZUOERTF-UHFFFAOYSA-N	430.534	0.762	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)N1[C@@H](C)[C@@H](C)NC(=O)[C@H]1C	1562173021	UNWMJTTXCPEFCC-HZSPNIEDSA-N	440.522	0.845	0	40	ICAB	
CN(C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	7734764	WFZYVNZULJOOBM-OAHLLOKOSA-N	425.489	0.921	0	40	ICAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1	8438755	GTGQRWQUWXPFBW-PFKNGNAYSA-N	429.381	0.739	0	40	ICAB	
CCOC(=O)Cc1csc(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1	19315579	MVQXGXGYXUQGRW-AWEZNQCLSA-N	447.604	0.672	0	40	ICAB	
C[C@H](Sc1nnc(O)n1CCc1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	22615833	PHSSLNJHWHZOAA-NSHDSACASA-N	430.490	0.570	0	40	ICAB	
CCOC(=O)[C@@H](NC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@H](C)CC	72304531	FGOYYUFQCHJDLT-DYVFJYSZSA-N	427.523	0.761	0	40	ICAB	
CCCC(=O)Nc1ccc(S(=O)(=O)NCCn2nc(-n3cncn3)ccc2=O)cc1	96025226	NLNGWLGROOZBHG-UHFFFAOYSA-N	431.478	0.541	0	40	ICAB	
Cc1nn(C)cc1[C@@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H](C)Nc2ncnn21	104611395	PMQMYTKXFOJWFH-HFBAOOFYSA-N	430.494	0.626	0	40	ICAB	
COCC[C@@H]1COCCN1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	643450672	MNXIWZDBMDXKQP-MRXNPFEDSA-N	427.527	0.432	0	40	ICAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@@H](CNC(=O)CCS(C)(=O)=O)OC2	1614941167	RTNHGGIMCXCLIP-HNNXBMFYSA-N	434.518	0.342	0	40	ICAB	
O=S(=O)(c1cnc[nH]1)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1	1775973470	ROHXRXQPUUCSAP-UHFFFAOYSA-N	425.478	0.810	0	40	ICAB	
Cc1cc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)n(-c2nc3c(c(=O)[nH]2)CCC3)n1	9039881	AODNJGOHCYXXMK-UHFFFAOYSA-N	436.428	0.736	0	40	ICAB	
COc1ccc(CCNC(=O)C2=CC(c3cnn(C)c3C)=NS(=O)(=O)N2C)cc1OC	12155140	VKMLRMQIHPJSMW-UHFFFAOYSA-N	447.517	0.968	0	40	ICAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)CC1	12746883	MGQVNQDTVCNAES-UHFFFAOYSA-N	441.513	0.971	0	40	ICAB	
COC(=O)[C@H](NC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1)C(C)C	15675322	JKFPRXMMVYIRTP-QBPKDAKJSA-N	442.871	0.943	0	40	ICAB	biogenic,in-vitro
CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2cccc(OC)c2)c1=O	32682561	KKOXTUJGNSDAAE-UHFFFAOYSA-N	431.493	0.876	0	40	ICAB	
O=C(CN1CCOCC1)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1	32829252	OEIMNVFULZNLPS-UHFFFAOYSA-N	430.557	0.053	0	40	ICAB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1	38828109	FWVPSVFZCOZMSQ-CQSZACIVSA-N	441.444	0.848	0	40	ICAB	
CS(=O)(=O)c1ccc(CN[C@@H]2CO[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2O)cc1	77264654	SVVMFTXVUYUDQL-QRVBRYPASA-N	440.543	0.287	0	40	ICAB	biogenic,in-vitro
Cc1cc(Br)ccc1NC(=O)CNC(=O)CNS(=O)(=O)c1cn(C)cn1	79074578	NOEGTWMKIQBQBO-UHFFFAOYSA-N	444.311	0.524	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc(O)c12	6041521	HIWJJOYYZFELEZ-CBUQMUQRSA-N	432.381	0.092	0	40	ICAB	biogenic,in-vitro
COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)NC[C@@H]3CCCO3)CC2)cc1	6879040	YSTFKVCWJHYBNN-INIZCTEOSA-N	434.518	0.609	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O)[C@H]1CCS(=O)(=O)C1	9253784	XLYRVKLSSRLOMR-KPZWWZAWSA-N	429.445	0.767	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC(C)C)cc1OC	9577247	IUSNEOOIXMSKII-KRWDZBQOSA-N	443.522	0.329	0	40	ICAB	
COc1ccc2c(c1)O[C@]1(CCC(=O)N(CC(=O)N[C@H]3CCCOC3)CC1)CNC2=O	19562773	PXLKRFJFOGESCR-NYHFZMIOSA-N	431.489	0.864	0	40	ICAB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1	20104315	XFJCVBBGHZBAPQ-INIZCTEOSA-N	444.579	0.038	0	40	ICAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1	23303962	AIWUCBNNLSSEOL-FQEVSTJZSA-N	430.549	0.517	0	40	ICAB	
Cc1c(NC(=O)CCCC[C@@H]2[C@@H]3NC(=O)N[C@@H]3CS2(=O)=O)cccc1-n1cnnn1	32855696	YSHCKOWTRUSANY-FRFSOERESA-N	433.494	0.317	0	40	ICAB	
O=C(NCCS(=O)(=O)Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)o1	48263516	PBANMFLZYVFNMM-UHFFFAOYSA-N	442.515	0.645	0	40	ICAB	
CCOc1cc([C@H]2NC(=O)NC(CN3CCN(C(C)=O)CC3)=C2C(=O)OC)ccc1O	67285676	XKKPNQLSSDEMIJ-LJQANCHMSA-N	432.477	0.736	0	40	ICAB	
CC(C)N(C[C@H]1CCCN(C(=O)C2=NN(C)C(=O)CC2)C1)C(=O)C1=NN(C)C(=O)CC1	95979885	DHSAQVXHEOJFIM-HNNXBMFYSA-N	432.525	0.678	0	40	ICAB	
O=C(c1cnccn1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1	96056177	ANMBHYZFIHWPTF-JTSKRJEESA-N	437.504	0.484	0	40	ICAB	
CN1CCN(c2ncccn2)C[C@@H]1c1nnc2ccc(C(=O)NCCN3CCCC3)cn12	96156676	PJEUHSVIWYRVAG-GOSISDBHSA-N	435.536	0.838	0	40	ICAB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(S(=O)(=O)c5nccn5C)C[C@H]4C3)ncn2)n1	585617923	YXRWBOFJHCKCBR-HZPDHXFCSA-N	428.522	0.770	0	40	ICAB	
CN(C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1)S(=O)(=O)N1CCOCC1	1775970603	GRSOWZIMYZNEPW-UHFFFAOYSA-N	447.496	0.628	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCC2)cc1	4338628	OHQNTYMHGFXJKB-QGZVFWFLSA-N	425.507	0.607	0	40	ICAB	
C[C@H](C(=O)N1CCC(C(N)=O)CC1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2	12086047	JUEKTUNSHZKFFW-JLCFBVMHSA-N	427.505	0.663	0	40	ICAB	
Cc1cc(C)c(CNC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c(=O)[nH]1	24833541	SRXLQSGUBZVIFI-UHFFFAOYSA-N	449.533	0.146	0	40	ICAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2nc(-c3ccccn3)n(C)c2=O)cc1	38533258	KPSXTLMEFPZSBD-UHFFFAOYSA-N	430.490	0.324	0	40	ICAB	
C[C@]1(O)COC2(CCN(C(=O)COc3cccc(F)c3)CC2)C[C@@H]1NS(C)(=O)=O	257304587	SMIFVZRGXHALNW-WMZOPIPTSA-N	430.498	0.655	0	40	ICAB	
O=C(NCC(F)(F)CO)[C@@H]1CC[C@H](C(=O)NCC(F)(F)CO)N1Cc1ccccc1	573375525	GYIUZNVKZFHWKO-GASCZTMLSA-N	435.418	0.507	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)N1[C@H](C)C(=O)N[C@@H](C)[C@H]1C	1562173020	UNWMJTTXCPEFCC-BFHYXJOUSA-N	440.522	0.845	0	40	ICAB	
COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]32)cc1	9244780	GVNBVISBJAHKSD-WZRBSPASSA-N	434.451	0.899	0	40	ICAB	
COCCn1cnc2c1c(=O)n(CC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1	13132951	QPASEIZAHYNGBX-UHFFFAOYSA-N	439.394	0.733	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1	23683064	JMPSSRJXZPTUHU-VQIMIIECSA-N	439.559	0.982	0	40	ICAB	
C[C@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	35325630	YPARSZXJAKJIEX-GFCCVEGCSA-N	445.339	0.696	0	40	ICAB	
Cc1ccc(NS(=O)(=O)N2C[C@@H](C)OC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	84190072	NCFUAJKBTIUZNP-LSDHHAIUSA-N	433.552	0.782	0	40	ICAB	
COCC(=O)NC[C@]1(O)CCN(Cc2ccc(OCCn3nc(C)cc3C)cc2)C[C@H]1O	585270409	JGLYRAYITRQXOG-FYYLOGMGSA-N	446.548	0.639	0	40	ICAB	
CC(C)(C)OC(=O)N1CCOc2cc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)ccc2C1	1169688505	IVYMEEWGHHSVPG-HUUCEWRRSA-N	426.491	0.704	0	40	ICAB	
COCCN1C(=O)CCc2cc(NC(=O)NC[C@@]34COCCN3C(=O)COC4)ccc21	1624012225	AYBOOXITJJUXRN-NRFANRHFSA-N	432.477	0.362	0	40	ICAB	
CCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1	6546528	VECLRTQQPVOUGE-UHFFFAOYSA-N	435.462	0.159	0	40	ICAB	
CCOC(=O)CNC(=O)[C@@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	6546563	POBDJEKBZNVHOZ-LLVKDONJSA-N	433.490	0.847	0	40	ICAB	
COCCN(C(=O)c1cccc(-n2cnnn2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12567831	ODMLMJJQPUJFPP-UHFFFAOYSA-N	428.453	0.044	0	40	ICAB	
C[C@H](C1CC1)N(CC(F)(F)F)C(=O)COC(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1	12947975	JHTDWCSMYWJIHK-SECBINFHSA-N	428.367	0.968	0	40	ICAB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13122955	IDEBBPWXWFHKBU-WRTQPQOASA-N	437.445	0.859	0	40	ICAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)C3CC3)CC2)C1=O	35269395	NZGAHPYUTYHHDH-JOCHJYFZSA-N	427.505	0.515	0	40	ICAB	
CS(=O)(=O)Nc1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(F)c1	60380561	RZHSFGAAWNFMGM-LBPRGKRZSA-N	426.513	0.537	0	40	ICAB	
Cc1nc([C@@H]2CCN(C(=O)CN3CCNC(=O)C3)C2)nc2c1CC(=O)N2Cc1ccccc1	257333386	YBILBPFFBXGARX-GOSISDBHSA-N	448.527	0.622	0	40	ICAB	
O=S1(=O)C[C@H](O)[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1	575423802	QHLHTCQPUUBZQJ-IUCAKERBSA-N	449.142	0.648	0	40	ICAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)c2ccccc2OCCNC1=O	643562538	QDGWBWAREJNOGS-ROUUACIJSA-N	444.532	0.837	0	40	ICAB	
COCC(=O)N1CCN(C(=O)NC(C)C)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O	4277898	HHXWGUIZXANLLI-DLBZAZTESA-N	439.557	0.204	0	40	ICAB	biogenic,in-vitro
COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1	12080778	HPLHGILQYMOWLP-IBGZPJMESA-N	447.513	0.783	0	40	ICAB	
O=C(c1cc(N2CCOCC2)ccn1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	12925896	PWPBCVNDJMSQRP-UHFFFAOYSA-N	440.529	0.946	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cc(C(F)(F)F)n(C)n3)[C@@H]2SC1	19646951	XKUDAVBEVWNXBA-HZMBPMFUSA-N	448.379	0.354	0	40	ICAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NCc1cccnc1	22228476	YUHOFLXQNPWQAX-UHFFFAOYSA-N	432.502	0.078	0	40	ICAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O	22694669	HQOUHHIQYFYCTM-CQSZACIVSA-N	437.522	0.136	0	40	ICAB	
CCCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	23079133	ZOPGSBVBVVKIEA-UHFFFAOYSA-N	426.491	0.928	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1N1CCN(C(C)=O)CC1	36589844	PKWXBKLTZBCDGA-MAUKXSAKSA-N	430.548	0.107	0	40	ICAB	
CC(=O)N1CCN(c2c(NC[C@H](c3ccccc3)N3CCN(C)CC3)c(=O)c2=O)CC1	101704254	FJSQVOGEJULUFT-LJQANCHMSA-N	425.533	0.352	0	40	ICAB	
COc1ccc2c(c1)O[C@H]1c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21	15657754	PVEMGMOWXQUWRD-NJAOXFEXSA-N	432.425	0.484	0	40	ICAB	biogenic,in-vitro
NC(=O)c1c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)sc2c1CCC2	22804414	ICVUQDFKRWHIMZ-GFCCVEGCSA-N	426.564	0.079	0	40	ICAB	
COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1	35877384	VHNZYPNMBDJYET-UHFFFAOYSA-N	446.895	0.420	0	40	ICAB	
C[C@@]1(O)CN(C(=O)c2cccc(OCCCN)c2)CC[C@H]1n1cnc2c(N)ncnc21	257337920	YVAREMIWKPTZTF-IIBYNOLFSA-N	425.493	0.974	0	40	ICAB	
CC(=O)NC1CCN(C[C@@]2(O)CCN(CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)CC1	257340772	ZHMVVBRGJKKSTE-QHCPKHFHSA-N	442.564	0.858	0	40	ICAB	
CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CNC(=O)Cn1nnc2ccccc2c1=O	524729807	JUGRERMLNWYJNG-QFBILLFUSA-N	426.521	0.631	0	40	ICAB	biogenic
CCc1ccc(OC[C@@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	824789	ZDVVIWNEIQGDEQ-HNNXBMFYSA-N	429.477	0.262	0	40	ICAB	
CCO[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5339365	GLYDYLAILWSXNS-MJJLTSLDSA-N	448.421	0.038	0	40	ICAB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1	9576649	OZKZHQVNWYJJCB-GOSISDBHSA-N	435.477	0.995	0	40	ICAB	
O=C(NCc1ccccc1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	12140183	SNYWJYCOBXNJGC-SFHVURJKSA-N	435.477	0.995	0	40	ICAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)[C@H]1CCCO1	12905448	LSSRDGHHWNKKPS-OAHLLOKOSA-N	445.925	0.937	0	40	ICAB	
CCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O	14230914	BEJHDEIOQHVJAY-UHFFFAOYSA-N	430.486	0.914	0	40	ICAB	
CC(C)c1ncc2c(n1)[C@@]1(CCCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)C1)OCC2	19454184	PSENEPOOWZRXLU-QAPCUYQASA-N	429.564	0.981	0	40	ICAB	
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCN(c2ncccn2)CC1	39987715	BQFQWGLYKKJXGS-UHFFFAOYSA-N	447.565	0.554	0	40	ICAB	
CCCCOC(=O)N[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12410681	NPFOITLUHMWFMJ-PNKHAZJDSA-N	447.437	0.596	0	40	ICAB	biogenic,in-vitro
CC[C@]1(C)NC(=O)N(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O	25055029	SCPDMWFXIHVULR-NRFANRHFSA-N	445.476	0.818	0	40	ICAB	
NC(=O)NCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1	33026769	FZYYZQSYYHPNJX-UHFFFAOYSA-N	433.328	0.731	0	40	ICAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)c2cccnc2)CC1	56908067	WBQKQJSNZDRFIS-INIZCTEOSA-N	439.563	0.765	0	40	ICAB	
COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC	409109920	NYJOFZJMLISVEO-UHFFFAOYSA-N	429.476	0.268	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCSc1nnnn1-c1ccccc1	1279657	XDNXMGCQUHILLR-UHFFFAOYSA-N	439.505	0.792	0	40	ICAB	
COCCn1c(C)cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12	9829530	FGEPJQVUJYZXMD-UHFFFAOYSA-N	425.445	0.848	0	40	ICAB	
CC(=O)N1Cc2cc(C)ccc2O[C@@]2(CCCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)C1	12122959	RQNSQYXKWPSLJG-DENIHFKCSA-N	449.573	0.874	0	40	ICAB	
C[C@H](C(=O)NCCn1nnn(-c2cccs2)c1=O)c1nn(C)c(=O)c2ccccc12	72341050	ICRMKVCQRMJZGN-LBPRGKRZSA-N	425.474	0.657	0	40	ICAB	
NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccccc21	79107443	KTFGQXJYQWLHGO-KRWDZBQOSA-N	438.484	0.521	0	40	ICAB	
CN1C[C@H](N(C)C(=O)CCSCCC(=O)N(C)[C@@H]2CCC(=O)N(C)C2)CCC1=O	565508487	KCBRTUXFXYDAHS-HZPDHXFCSA-N	426.583	0.658	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)n3cc(Cl)c(C)n3)[C@H]2SC1	9431504	OPRDUUDHDNBZRG-FUEZOXIYSA-N	442.881	0.708	0	40	ICAB	
O=C1CCC(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)=NN1	9714637	QXUXXXQMBFJKAT-UHFFFAOYSA-N	442.881	0.872	0	40	ICAB	
CN(C(=O)CSc1nnc(COc2ccccc2F)n1N)[C@@H]1CCS(=O)(=O)C1	12885686	HZHFRXFZRCNWBV-LLVKDONJSA-N	429.499	0.448	0	40	ICAB	
O=C(NCCN1CCOCC1)C(=O)Nc1ccccc1C(=O)NC1Cc2ccccc2C1	13727677	YIJCUJLFNUZPRF-UHFFFAOYSA-N	436.512	0.971	0	40	ICAB	
CCOC(=O)[C@@H](C)N(C)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	79099575	PTZHIXMSWQKMMJ-OAHLLOKOSA-N	427.523	0.207	0	40	ICAB	
Cc1c(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(=O)oc2c(C)c(O)ccc12	79495299	YTZJSKWYRAJGGA-HNNXBMFYSA-N	434.514	0.989	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2cc(N3CCOCC3)cnn2)CC1	224326306	NPQWBNHRFPHKQY-UHFFFAOYSA-N	447.517	0.595	0	40	ICAB	
CC(=O)N1CCN(C(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)[C@H](C(=O)N(C)C)C1	257269111	MOPOCKANIHYDDM-HNNXBMFYSA-N	429.443	0.928	0	40	ICAB	
CCn1cncc1CN1CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC1	643913444	YCWAKUBGVNBCMY-ACRUOGEOSA-N	426.558	0.491	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NCCNS(=O)(=O)c1ccccc1	12898798	QYQIAOGOTWUSMP-UHFFFAOYSA-N	425.532	0.954	0	40	ICAB	
CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1	12934145	RUHWJKXIYBEBRL-MDZDMXLPSA-N	434.518	0.241	0	40	ICAB	
CCN(C(=O)CSc1nnc(COc2ccccc2F)n1N)[C@H]1CCS(=O)(=O)C1	13001550	MNLSGKURCSMFAO-LBPRGKRZSA-N	443.526	0.838	0	40	ICAB	
CC(C)(C)NC(=O)CN1CCCN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1	22808201	MMBDARWFSCAKQY-UHFFFAOYSA-N	449.621	0.955	0	40	ICAB	
CC(C)NC(=O)N1CC[C@H](c2nnc3ccc(C(=O)NCCN4CCOCC4)cn23)C1	96156219	NQDYSECRVLIPAQ-INIZCTEOSA-N	429.525	0.699	0	40	ICAB	
CC(=O)Nc1nnc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)s1	224491750	BVCIVCFPLOOYPJ-UHFFFAOYSA-N	431.521	0.498	0	40	ICAB	
Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)Nc4ccc(F)cc4)[C@@H](O)[C@H]3O2)cn1	225517612	XDVLNCRWKZPSIK-PNDFQMOFSA-N	447.467	0.673	0	40	ICAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C	408553204	OYIARLRRZPOACO-LBPRGKRZSA-N	427.504	0.957	0	40	ICAB	
CCN(C(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O)[C@@H]1CCS(=O)(=O)C1	9253787	XLYRVKLSSRLOMR-XIKOKIGWSA-N	429.445	0.767	0	40	ICAB	
CC(=O)N1CCCN(C(=O)CN2CC[C@@]3(CCC2=O)CNC(=O)c2ccccc2O3)CC1	19017620	FFDJHHSEVNBPGI-QHCPKHFHSA-N	442.516	0.641	0	40	ICAB	
C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)n1cnc2c1c(=O)n(C)c(=O)n2C	21249633	QTJCPNMOQNEONW-TWSLPJAOSA-N	428.493	0.789	0	40	ICAB	
O=C(Nc1ccc(F)cc1)c1nnc(CN2CCN(CC(=O)N3CCOCC3)CC2)s1	22935273	DSVUBYCCEBZYLY-UHFFFAOYSA-N	448.524	0.906	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(CN(Cc5ccncc5)C(=O)[C@@H]24)O3)CC1	108234245	KSBITQWQWJKHLN-VDVULAQNSA-N	426.473	0.664	0	40	ICAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)C1	222612678	DKVIIVLEMNLBTJ-OAHLLOKOSA-N	429.564	0.888	0	40	ICAB	
CC(=O)N[C@@H]1C[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)O[C@@H]2CCC[C@@H]12	257292297	QKVTYHZJGINJIZ-VEPNRFKHSA-N	437.489	0.000	0	40	ICAB	
Cn1cc(-c2nccnc2CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1	575618680	FFWTWMPMIGOJKM-UHFFFAOYSA-N	442.501	0.828	0	40	ICAB	
Cn1ncc2c(O)nc(N3CCNC(=O)CCN(C(=O)CC[C@@H]4CCOC4)CC3)nc21	1616032819	TWTMHOMLFJDVDR-CQSZACIVSA-N	431.497	0.041	0	40	ICAB	
COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1	2160326	POFONGQRXPZRIU-ZDUSSCGKSA-N	435.433	0.679	0	40	ICAB	biogenic
CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)[C@@H]1CCS(=O)(=O)C1	3428770	USPUGEIZFLJOJD-OAHLLOKOSA-N	447.513	0.925	0	40	ICAB	
Nc1ncc(NCCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1	8618932	WMFWNLXPANBCNG-ZDUSSCGKSA-N	432.437	0.726	0	40	ICAB	
COc1ccc2c(c1)C(=O)NC[C@@]1(CCC(=O)N(CC(=O)N[C@@H]3CCCOC3)CC1)O2	12122702	NDDQLGVKUVCITL-QRQCRPRQSA-N	431.489	0.864	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1C	39501725	PTBWZSIUYDSRFT-UHFFFAOYSA-N	425.488	0.924	0	40	ICAB	
CN(Cc1cccnc1)C(=O)c1cn2c(nc1=O)CC1(CCN(S(C)(=O)=O)CC1)C2	306139395	SWCSTLNGQJOFGA-UHFFFAOYSA-N	431.518	0.508	0	40	ICAB	
O=C(N1CCOCC1)N1CCC2(CC1)CCn1c2nn(Cc2ccccn2)c(=O)c1=O	306143509	YEJBFBIGTUCYGC-UHFFFAOYSA-N	426.477	0.038	0	40	ICAB	
COCCN1C(=O)[C@H]2CN(C)CCN2C12CCN(C(=O)c1cn3ccccc3n1)CC2	1772595251	GGHOCYOQFLPHRD-GOSISDBHSA-N	426.521	0.371	0	40	ICAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCC(C(N)=O)CC1	4944015	CJCGVVWFBMJEMO-UHFFFAOYSA-N	425.507	0.119	0	40	ICAB	
CNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCCc2ccc3c(c2)OCCO3)cc1	9466810	LMSHHLMPZXVOFW-UHFFFAOYSA-N	433.486	0.455	0	40	ICAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O	12855854	BRZREIVGSYWZKJ-UHFFFAOYSA-N	444.469	0.819	0	40	ICAB	
CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1	14242902	MOPHJMGKQVZBGV-KGLIPLIRSA-N	443.595	0.985	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)C[C@@H](C)O1	29174145	QICATGXWJUPUTQ-WNKDZCFJSA-N	428.555	0.091	0	40	ICAB	
Cc1c(CCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)c(=O)[nH]c2c1c(=O)[nH]n2C	48333136	RUGKZHYIOYZAST-UHFFFAOYSA-N	447.517	0.363	0	40	ICAB	
CC(=O)N1Cc2cc(C)ccc2O[C@@]2(CCCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2)C1	247953385	RQNSQYXKWPSLJG-SIKLNZKXSA-N	449.573	0.874	0	40	ICAB	
O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CNCC3=O)CC1	253398093	GMVFBXORYHRSRC-CMRHPGMDSA-N	440.544	0.880	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ccc(O)nc2)CCCCOC[C@H](O)[C@@H]1O	643913190	JPPDVZAUVCMTQA-BJLQDIEVSA-N	439.509	0.015	0	40	ICAB	
O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2ccccn2)CC1	20720922	XTANPKPPKHKTDV-INIZCTEOSA-N	437.456	0.970	0	40	ICAB	
O=S(=O)(c1cc(NC(=S)NCCN2CCOCC2)ccc1Cl)N1CCOCC1	21475704	RLNFFLJXGQEXNW-UHFFFAOYSA-N	448.998	0.980	0	40	ICAB	
CCC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)cc1	24747209	OIGHYXIXFPJBEW-WBVHZDCISA-N	433.461	0.188	0	40	ICAB	
CN1[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2CC1CC1	35442491	ZGVSVSNRDJBUMG-MZKRTTBSSA-N	440.592	0.794	0	40	ICAB	biogenic,in-vitro
COCCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(S(=O)(=O)C(C)C)CC2	72399059	ABCWTRRXBBJYCC-MRXNPFEDSA-N	426.539	0.956	0	40	ICAB	
COCCN(CC(N)=O)C(=O)CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	83902695	SYOJXVXYELLSBH-UHFFFAOYSA-N	445.847	0.988	0	40	ICAB	
COc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(C4CCN(C)CC4)C3)C2=O)cc1	225388283	MWNNXNZNLWPOAA-QUCCMNQESA-N	428.533	0.148	0	40	ICAB	biogenic,in-vitro
C[C@H](C(=O)NCCCN1CCOCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704457	NRYOMNIPJZVVJR-OAHLLOKOSA-N	427.523	0.451	0	40	ICAB	
COc1ccc(C(=O)CN([C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1OC	575421529	IUYSCOZIAREDHH-HUUCEWRRSA-N	431.532	0.563	0	40	ICAB	
COc1nc(CNC(=O)CCn2cnc3ccccc3c2=O)nc(N2CCOCC2)n1	575607969	RMHKNZKCSBZESJ-UHFFFAOYSA-N	425.449	0.133	0	40	ICAB	
O=C(NN1C(=O)c2cccc3c(NC(CO)(CO)CO)ccc(c23)C1=O)c1ccccc1	3045201	KKFHXUKWVWQETQ-UHFFFAOYSA-N	435.436	0.908	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(S)nc(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4802715	BZOOEMDKUJHUEP-AVNXNWIJSA-N	425.423	0.021	0	40	ICAB	
O=C([C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]12)N1CCOCC1	8636490	AGVOQUJQXUJZLE-QCODTGAPSA-N	445.463	0.738	0	40	ICAB	biogenic,in-vitro
O=C(CSc1nnnn1C1CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	9577601	QEPCIWJGPGVQRZ-UHFFFAOYSA-N	426.499	0.772	0	40	ICAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2C[C@@H](O)COc1ccc(Cl)cc1Cl	10386277	AEYXNPJNHUJFNZ-SNVBAGLBSA-N	444.275	0.574	0	40	ICAB	
O=C(COC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21)NC[C@@H]1COc2ccccc2O1	13003539	YMWHUBDSOZSFPW-CYBMUJFWSA-N	425.397	0.189	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NCC(=O)Nc1ccc(F)cc1	13058561	IKPBUSWTBZBLBS-UHFFFAOYSA-N	440.522	0.948	0	40	ICAB	
CCN1C(=O)[C@@H](NC(=O)C(=O)N2CCN(CCO)CC2)c2cc(Br)ccc21	13653525	YNZHEYFMNCQFAP-HNNXBMFYSA-N	439.310	0.109	0	40	ICAB	
CCCN(CC(=O)Nc1ccccc1C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	16056362	JJFUZICYJODBKC-UHFFFAOYSA-N	426.477	0.619	0	40	ICAB	
CCN(C(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)C1CC1	32916356	KHUYFHDWERJDQP-UHFFFAOYSA-N	437.566	0.235	0	40	ICAB	
Cn1c(=O)c(C(=O)CN2CCN(c3ccccc3O)CC2)c(N)n(Cc2ccccc2)c1=O	36308284	HKHZGHKFCRZVCZ-UHFFFAOYSA-N	449.511	0.888	0	40	ICAB	
C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Br)cn3)CC2)NC(=O)NC1=O	59688490	XXZIEQDLQRMZSN-OAHLLOKOSA-N	447.311	0.615	0	40	ICAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	102811204	PTXOSRQJZMUILZ-RTBURBONSA-N	440.500	0.871	0	40	ICAB	
CC[C@H](C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O	248204873	AKGKVHNQYDQQTE-FHZIWLNPSA-N	449.305	0.843	0	40	ICAB	
NCCOc1cccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Br)c(O)nc3=O)C2)c1	257305458	SQCOYSPOISXFIX-KBPBESRZSA-N	439.266	0.107	0	40	ICAB	
COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCC(C(N)=O)CC3)=C2)cc1OC	9290138	FGUPFAIUCKOELU-UHFFFAOYSA-N	436.490	0.291	0	40	ICAB	
CCC1(CC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=O	13039757	JFQWYXIZGJWVHQ-UHFFFAOYSA-N	436.534	0.939	0	40	ICAB	
C[C@H]1CCCN(CC(=O)NCCc2nc(N3CCOCC3)ncc2C(=O)N2CCCC2)C1	19697815	NVBFOWBSCHVWDR-SFHVURJKSA-N	444.580	0.940	0	40	ICAB	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccco1	24601954	VHXMZUIKQMLSFR-RBUKOAKNSA-N	445.541	0.952	0	40	ICAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N(C)C)CC1	27915083	VAUJRLTXPGVADP-UHFFFAOYSA-N	440.478	0.146	0	40	ICAB	
O=C(Cn1nc(O)ccc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	32971858	DRKNOJKVAIUSLE-UHFFFAOYSA-N	432.502	0.361	0	40	ICAB	
COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2csnn2)N1C	35442565	WCOHFACSQGWPGM-FAJBIJEISA-N	436.582	0.329	0	40	ICAB	biogenic,in-vitro
COc1ccc(C(=O)CN([C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1OC	575421522	IUYSCOZIAREDHH-GASCZTMLSA-N	431.532	0.563	0	40	ICAB	
C[C@@]1(O)CC2(CCN(C(=O)[C@@H]3CCCCN3)CC2)OC[C@H]1n1cnc2c(N)ncnc21	585285726	MGVSDTVDWMYRFF-BXTJHSDWSA-N	429.525	0.624	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](C)c2nnc3c(=O)[nH]ccn23)s1	1595935082	VWPPZFRPBLSSNT-RYUDHWBXSA-N	436.519	0.818	0	40	ICAB	
Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C2)cnn1C	2732377	XQEJYTJRHZRJHJ-MRXNPFEDSA-N	449.533	0.707	0	40	ICAB	
CC[C@H](C)N(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1	8673095	DMZGFHTYYSGRJQ-KBPBESRZSA-N	435.502	0.823	0	40	ICAB	
CCOC(=O)c1cnc(SCC(=O)OCC(=O)NC(=O)NCc2ccco2)nc1N	9633853	GJRLZQOBXHMVNG-UHFFFAOYSA-N	437.434	0.490	0	40	ICAB	
O=C(NCCN1CCOCC1)C(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1	20744314	DRCBZYZMDDFDSZ-UHFFFAOYSA-N	430.914	0.267	0	40	ICAB	
CN1CCN(S(=O)(=O)c2ccc(SCC(=O)NC(=O)NC3CCCC3)nc2)CC1	34892439	FLZAXODIRALSNC-UHFFFAOYSA-N	441.579	0.878	0	40	ICAB	
Cn1c(=O)c2c(ncn2CCC(=O)NCCC(=O)N2CCCc3ccccc32)n(C)c1=O	40122540	NGHQZEKUSKDJJG-UHFFFAOYSA-N	438.488	0.310	0	40	ICAB	
CN(CCCNS(C)(=O)=O)c1cccc2c1CCCN2CCCNS(C)(=O)=O	95446857	ROZZBXRQEGLBIR-UHFFFAOYSA-N	432.612	0.754	0	40	ICAB	
CC(C)CN(CC(=O)CN(CC(C)C)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575421186	HGPKBKYOSPNQKD-HDICACEKSA-N	436.640	0.846	0	40	ICAB	
CN(C)c1ncc2c(n1)CC[C@@H](NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C2	585150308	LSJHEZSZLCWLCD-QGZVFWFLSA-N	445.545	0.851	0	40	ICAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2C[C@@H]3CN(c4ncccn4)C[C@@H]3C2)cc1	1888891043	FIRAQEULWMESIO-GASCZTMLSA-N	427.486	0.887	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2C[C@@H]3CN(c4ccc5nncn5n4)C[C@H]3C2)c1	1888944381	UKWVEUKTQNJNDL-KBPBESRZSA-N	430.490	0.898	0	40	ICAB	
COc1cc(O)cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)c1	2061000119	MMZAWANLDLVWNL-KMKNWIINSA-N	446.408	0.353	0	40	ICAB	
COc1cc2oc(=O)c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c2cc1OC	2117467	APYYCDDHZKGHJO-ZDUSSCGKSA-N	435.433	0.679	0	40	ICAB	biogenic
CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)NC(=O)NC1	12987242	SFMHCYFPYFMMKR-UHFFFAOYSA-N	437.474	0.758	0	40	ICAB	
CSCC[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	14093654	OXDAYXWGTYSZEL-ZDUSSCGKSA-N	434.971	0.963	0	40	ICAB	
CN1CCN(CCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)CC1	22934813	PDEZCIFEIJZLCX-UHFFFAOYSA-N	447.399	0.969	0	40	ICAB	
CC(=O)N1CCN(c2ccnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1	23108438	RREIQWKRFBNIMI-UHFFFAOYSA-N	444.536	0.409	0	40	ICAB	
CN1CCN(S(=O)(=O)c2ccc(NCc3ccc(N4CCOCC4)nc3)nc2)CC1	25005570	YBZHRUQPTMUVSV-UHFFFAOYSA-N	432.550	0.861	0	40	ICAB	
CCS(=O)(=O)N1CCC(NC(=O)NCc2ccccc2S(=O)(=O)N(C)C)CC1	26310371	VYOBYZNABBLXCA-UHFFFAOYSA-N	432.568	0.550	0	40	ICAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@H]1c1ccc3c(c1)OCCCO3)c(=O)n2C	29797524	IVSLRGTXTYRNLV-HNNXBMFYSA-N	439.472	0.959	0	40	ICAB	
CS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)CC1	32103737	JOVIXSWEBGYOHR-GFCCVEGCSA-N	430.324	0.906	0	40	ICAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCc3nc(N)no3)c2c1	72298230	FFOROWMBHVOWHV-UHFFFAOYSA-N	434.478	0.496	0	40	ICAB	
CC(=O)N[C@H]1[C@@H](O)O[C@](Br)(CO)[C@@](O)(Cl)[C@@]1(O)n1ccc2ccccc21	87492957	FKFPYCRMFUHFET-RBZJEDDUSA-N	449.685	0.151	0	40	ICAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(N)=O)n2C)c1	2619045	HUCBYUUFOYRJOB-UHFFFAOYSA-N	426.524	0.800	0	40	ICAB	
Nc1nnc2n1C(=O)C(C(C(=O)c1cccc3ccccc13)C1=Nc3nnc(N)n3C1=O)=N2	16942789	UDJYJKXJLYGKNV-UHFFFAOYSA-N	440.383	0.839	0	40	ICAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)NCCN1CCOCC1	22250413	DVDQNJQPQXQZBE-UHFFFAOYSA-N	447.941	0.188	0	40	ICAB	
COCCN(CCOC)C(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21	57731638	KMTIZCLUIHIZND-UHFFFAOYSA-N	426.477	0.996	0	40	ICAB	
O=C(CN1C(=O)CSc2ccccc21)NCC(=O)Nc1cccc2c(=O)[nH]nc(O)c12	58155653	APNPZBIOLSJLOK-UHFFFAOYSA-N	439.453	0.822	0	40	ICAB	
CCN1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1	72329729	BGAAPCKBPYKMNG-UHFFFAOYSA-N	440.460	0.956	0	40	ICAB	
CC(=O)N1CC[C@@H](O)[C@@H]2[C@@H](C1)N(C(=O)Cc1c(C)nc(O)nc1O)C[C@H]2c1ccccc1	257310752	UGKDWRNERXNICN-PXCRPINLSA-N	440.500	0.963	0	40	ICAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	260716900	GXWRHXLUWWKCHJ-RHSMWYFYSA-N	429.514	0.729	0	40	ICAB	
CC(=O)OC[C@]1(CC(=O)N2CCOCC2)CCCN1C(=O)[C@@H]1COc2ccccc2O1	643587180	XYEVIPDODLRJGE-SIKLNZKXSA-N	432.473	1.000	0	40	ICAB	
CN(C)c1nc(O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)nc(N(C)C)n1	5648776	XPJZQFNFMGKQIH-HTOAHKCRSA-N	425.486	0.779	0	40	ICAB	
O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	9666641	INBIXEJCVRKSLO-KKSFZXQISA-N	431.514	0.948	0	40	ICAB	
COc1ccc(Cn2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1	9870797	OKPKDTMVCGVYKE-UHFFFAOYSA-N	429.462	0.472	0	40	ICAB	
O=C(NCc1ccco1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	12140235	HTXHATHTPIMBPP-MRXNPFEDSA-N	425.438	0.588	0	40	ICAB	
CN1CCN(c2ccc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)CC1	12594078	KTSSSUYNCRPULK-KRWDZBQOSA-N	433.534	0.542	0	40	ICAB	
CC[C@H](C)N(C(=O)COC(=O)CNC(=O)c1ccccc1F)[C@@H]1CCS(=O)(=O)C1	12632882	VZAVOSFBTVXPDT-UONOGXRCSA-N	428.482	0.913	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1	16823160	FFEUDDOBLXYGMO-HUUCEWRRSA-N	446.547	0.241	0	40	ICAB	
CN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)c4cnccn4)CC3)n2)CC1	19590135	GHZNRGIYPLYGOR-UHFFFAOYSA-N	445.549	0.442	0	40	ICAB	
CN1CCN([C@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2cccn2C)CC1	21156785	UEADUKNNNHYALE-GOSISDBHSA-N	427.505	0.475	0	40	ICAB	
COc1cc2nc(CN3CCOCC3)n(CC(=O)NCC(F)(F)F)c(=O)c2cc1OC	25426701	XEPARFSMZMIHHU-UHFFFAOYSA-N	444.410	0.924	0	40	ICAB	
NC(=O)C1=NC2=NS(=O)(=O)c3ccccc3N2N1CC(=O)NCCc1ccccc1	69741313	BBCDPXUIBGYDBV-UHFFFAOYSA-N	426.458	0.025	0	40	ICAB	
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N(CCO)C2CCN(C)CC2)s1	95461821	WPTLPCBIEIFGIP-UHFFFAOYSA-N	439.625	0.307	0	40	ICAB	
COc1ncccc1CN1CCC2(CC1)O[C@@H](C(=O)N1CCN(C)CC1)Cn1ccnc12	96243748	BBGHKJHPBSYGIX-LJQANCHMSA-N	440.548	0.951	0	40	ICAB	
CN(C)C(=O)N1CCN(C)[C@@H](c2nnc3ccc(C(=O)NCCN4CCCC4)cn23)C1	96268051	IVNVZOVBKHLYGA-QGZVFWFLSA-N	428.541	0.525	0	40	ICAB	
Cc1nc(N)nc(C)c1CCC(=O)N1CCOC[C@](O)(CNC(=O)c2ccccn2)C1	257222467	DTKJDSNVOKHPPU-NRFANRHFSA-N	428.493	0.023	0	40	ICAB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)N1CCOCC1	408607892	QWJOTUSSYUSCRB-CQSZACIVSA-N	425.507	0.199	0	40	ICAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CCN(CCc3ccccn3)CC2)C1	585291242	MCFGTKLIQWOHDM-YADHBBJMSA-N	446.573	0.038	0	40	ICAB	
CN1C(=O)C([C@@H]2Cc3ccccc3CC23C(=O)N(C)C(=O)N(C)C3=O)C(=O)N(C)C1=O	2121314	MJLXVVSBXYZYSR-ZDUSSCGKSA-N	426.429	0.105	0	40	ICAB	biogenic
O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)N[C@H]1CCS(=O)(=O)C1	12694183	IMNQJVNSCMHTSF-HOTGVXAUSA-N	434.470	0.467	0	40	ICAB	
C[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12870389	PHDGWBXFBFULIS-NSHDSACASA-N	431.426	0.500	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)o1	35597110	ZUTTVXBZVVODQN-UHFFFAOYSA-N	443.441	0.846	0	40	ICAB	
CN1CCCN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@H](C(N)=O)C3)cn2)CC1	48236822	JHHMWDYNKFLFOC-FQEVSTJZSA-N	435.532	0.960	0	40	ICAB	
COCc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N2CCOCC2)n1	67219883	SLBHAIBVWMOSBE-UHFFFAOYSA-N	445.495	0.714	0	40	ICAB	
COCCNC(=O)Cn1cc(NC(=O)N2CCC(CN3C[C@H](C)O[C@H](C)C3)CC2)cn1	72309766	CARXHZUAKWAATB-CALCHBBNSA-N	436.557	0.999	0	40	ICAB	
COc1cc2nc3n(c(=O)c2cc1OC)CCN(C(=O)[C@@H]1CSCN1C(C)=O)CC3	72340086	RHGVRGKAHYOTNY-HNNXBMFYSA-N	432.502	0.720	0	40	ICAB	
Cc1nc(S(=O)(=O)N2CCCN(C(=O)c3cnn(-c4ccccc4)n3)CC2)cn1C	245174039	YHGXXGRKMXOCMY-UHFFFAOYSA-N	429.506	0.846	0	40	ICAB	
CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc13	306122763	YQAUTKINOXBFCA-QKVOYZKWSA-N	433.501	0.646	0	40	ICAB	
O=C(NC[C@@H](O)COc1ccc2c(c1)OCO2)C(=O)Nc1cnn(-c2ccccn2)c1	531017582	YELXZDSTRQREFS-CQSZACIVSA-N	425.401	0.491	0	40	ICAB	
CO[C@H]1CN(C(C)=O)CCCN(CC(=O)NC2CCCC2)CCCCOC[C@H](O)[C@@H]1O	643585263	ULDOWYHJNJUYTR-ONTIZHBOSA-N	443.585	0.133	0	40	ICAB	
O=C(NCc1nnnn1-c1ccccc1)[C@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1	673649527	MNTHVMBZWGFWEX-GOSISDBHSA-N	446.471	0.828	0	40	ICAB	
COc1cccc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1F	2037977886	UWWYRSWJNQGHSA-AQNCSGRASA-N	449.435	0.987	0	40	ICAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	9884704	GWJCYNDBTQANHN-UHFFFAOYSA-N	436.831	0.323	0	40	ICAB	
CN1CCN(c2ccc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)CC1	12594073	KTSSSUYNCRPULK-QGZVFWFLSA-N	433.534	0.542	0	40	ICAB	
CCN(C(=O)[C@H](C)OC(=O)CCN1C(=O)COc2ccccc21)[C@H]1CCS(=O)(=O)C1	12791688	BDABKXFIARXISP-GJZGRUSLSA-N	438.502	0.769	0	40	ICAB	
CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	13038975	JIHJOGVOAMAHDG-KRWDZBQOSA-N	443.591	0.249	0	40	ICAB	
COc1cccc(NC(=O)[C@@H](C)OC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	32669959	YFOFYAQLLQSXDQ-OCCSQVGLSA-N	437.474	0.731	0	40	ICAB	
COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	32818407	CMCZLFKTABONCM-IYBDPMFKSA-N	427.523	0.572	0	40	ICAB	
CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C(C)=O)cc2)CC1	36359012	JNJVSRXPQSPOIK-IBGZPJMESA-N	429.521	0.182	0	40	ICAB	
Cc1nnc(NC(=O)CSc2nnc(NC(=O)CN(C)S(C)(=O)=O)s2)s1	48984846	WPKZVMAHTANMFR-UHFFFAOYSA-N	437.554	0.259	0	40	ICAB	
COCCNC(=O)CN1CCN(CC(=O)N(C)Cc2cc(Br)cs2)CC1	97475804	DVVPYQXJLVSTLG-UHFFFAOYSA-N	447.399	0.849	0	40	ICAB	
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CN1CCN(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1	102679732	VGDIESMXHMPLAM-YNXAUACVSA-N	436.512	0.133	0	40	ICAB	
Cn1c(=O)c2c(nc(NC(CO)CO)n2Cc2ccc(Br)cc2)n(C)c1=O	8659796	XGAUFRYSPBOAAH-UHFFFAOYSA-N	438.282	0.010	0	40	ICAB	
O=C(NCCO)c1ccc(O[C@@H]2OCCO[C@H]2Oc2ccc(C(=O)NCCO)cc2)cc1	9086633	AQAKGQHWUXHASQ-VXKWHMMOSA-N	446.456	0.288	0	40	ICAB	
Nc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n[nH]1	13637428	BUFRDXPBLZKUTJ-UHFFFAOYSA-N	432.915	0.792	0	40	ICAB	
C[C@@H](C(=O)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	22989883	DSSSHPJSXMUQTB-YTQUADARSA-N	449.511	0.678	0	40	ICAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(C(=O)C2CC2)CC1	24987995	OWWDDHHLPNTMTB-CQSZACIVSA-N	437.518	0.596	0	40	ICAB	
COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1	58135100	GVAFCKWSEJKILQ-LLVKDONJSA-N	428.902	0.726	0	40	ICAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCCCO	101506673	KZJXRINHCBUURT-GASCZTMLSA-N	429.514	0.525	0	40	ICAB	
COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H]([C@](C)(O)CO)O4	253396758	FAHHHDIOEBPGCF-TWRVUUBYSA-N	444.436	0.975	0	40	ICAB	biogenic,in-vitro
O=C(Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1)C12CC3CC(CC(C3)C1)C2	253523417	DXSQNFBMTNTWJN-ZIDCDOAZSA-N	445.476	0.298	0	40	ICAB	
CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2)CC1	9192831	QKOMIPILSCDQEH-INIZCTEOSA-N	442.520	0.016	0	40	ICAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N1CCOCC1	10793965	CYEQLAHXFVRJBD-CYBMUJFWSA-N	446.909	0.765	0	40	ICAB	
CCCCn1c(N)c(N(CC)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(=O)[nH]c1=O	13041981	BKDYVWWDOKIHEN-UHFFFAOYSA-N	437.522	0.836	0	40	ICAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)Cn1cnc2sc(C)c(C)c2c1=O	13108634	ATFLKGORHQTILS-CYBMUJFWSA-N	440.547	0.227	0	40	ICAB	
C[C@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)N1CC(=O)Nc2ccccc21	24973933	PDMFTXCEPSIXNA-LBPRGKRZSA-N	430.442	0.401	0	40	ICAB	
COC(=O)c1ccc(NC(=O)Cn2c(=O)ncc3c2cnn3[C@H]2CCS(=O)(=O)C2)cc1	32616630	SKQVLXSLKRBQTE-AWEZNQCLSA-N	445.457	0.378	0	40	ICAB	
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(S(N)(=O)=O)cc1	58158702	HEVMICVOMKVHMA-RTBURBONSA-N	430.530	0.511	0	40	ICAB	
Cc1nn(C)cc1[C@H]1C[C@@H](C(=O)N2CCN(c3ccccc3)CC2)N(C)S(=O)(=O)N1	72335162	OAEKLBBVKWWIKF-MOPGFXCFSA-N	432.550	0.657	0	40	ICAB	
Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)Nc4cccs4)[C@@H](O)[C@H]3O2)cn1	225517996	LNORXCKIACSRRR-HFGWPOCOSA-N	435.506	0.595	0	40	ICAB	biogenic,in-vitro
COC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	245377599	NEMGDAPNWPUQFO-BPUTZDHNSA-N	437.493	0.277	0	40	ICAB	
NC(=O)COc1cccc(Cn2c([C@H]3CCOC3)nnc2N2CCC(C(N)=O)CC2)c1	1505338078	AXDCLZNJRJENMJ-INIZCTEOSA-N	428.493	0.396	0	40	ICAB	
CO[C@H]1[C@H](CO)O[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@@H]1O	1615811112	DQFZFJHZGAOITN-XSXWSVAESA-N	446.408	0.704	0	40	ICAB	
COc1ccc(OC[C@@H](O)Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1	636568	PORNAGAEUFLJES-VIFPVBQESA-N	425.239	0.634	0	40	ICAB	
COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2c1	3055309	OFUWGCQDMVDLIR-RECXWPGBSA-N	446.408	0.353	0	40	ICAB	biogenic,in-vitro
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1	6073830	FAHKQDDHYFDXSN-UHFFFAOYSA-N	425.898	0.903	0	40	ICAB	
CCN(C(=O)CN1CCC(C(=O)OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9507233	KMHGAHYQKCFUPE-UHFFFAOYSA-N	443.504	0.405	0	40	ICAB	
Cc1cc(NC(=O)CSc2nnnn2Cc2ccco2)n([C@H]2CCS(=O)(=O)C2)n1	11315202	XTXDJOCFXZXPGX-LBPRGKRZSA-N	437.507	0.910	0	40	ICAB	
O=C1C[C@H](N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Br)cc1	22027324	RPBUMLLUEFBLPY-INIZCTEOSA-N	426.311	0.708	0	40	ICAB	
Cn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21	23108500	SPPHVOJUVGVSOJ-UHFFFAOYSA-N	442.520	0.069	0	40	ICAB	
O=C1CN(c2ccc(NC(=O)[C@@H]3CS[C@H](Cc4ccccc4F)C(=O)N3)cn2)CCN1	27267900	HVANJMXDHPZOGO-DLBZAZTESA-N	443.504	0.938	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[C@H](C)O1	32895644	UGTAEXIOGNGKKY-GJZGRUSLSA-N	433.552	0.151	0	40	ICAB	
Cn1c(=O)c2[nH]c(N3CCN(CCOC(=O)Nc4ccccc4)CC3)nc2n(C)c1=O	54263486	BYOUMSSEFQMJIM-UHFFFAOYSA-N	427.465	0.331	0	40	ICAB	
CCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC4(CC2)NC(=O)c2cccnc2N4C)[C@@H]3C1=O	72347114	SMLDDWHDCGOXMO-FSTVOOFJSA-N	437.500	0.382	0	40	ICAB	
O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1)N1CCOCC1	225514173	IQOOFOJLTMVYEO-ZLJHSHKTSA-N	445.438	0.725	0	40	ICAB	biogenic,in-vitro
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1cccc(F)c1	2332242063	BPQNTTAQCLQMDT-FHWLQOOXSA-N	449.527	0.450	0	40	ICAB	
C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O	3531251	IHWKDSPDGNBQLC-HWPZZCPQSA-N	444.307	0.519	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2)cc1	9600228	SZFAGVQUVQBVKJ-GOSISDBHSA-N	433.486	0.475	0	40	ICAB	
COC(=O)Cn1c(=O)c2c(nc3n(CC(=O)OC)c(-c4ccccc4)cn23)n(C)c1=O	10271980	MEQVTSFPFLKJTA-UHFFFAOYSA-N	425.401	0.162	0	40	ICAB	
COc1cc(C(=O)O[C@@H]2C[C@@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2CO)cc(OC)c1OC	12463233	DPULHNLEGSNNNS-KCXAZCMYSA-N	436.417	0.376	0	40	ICAB	
Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2CCCc2ccccc2)n(C)c1=O	19833813	ZMXGKTSBDLVEGI-UHFFFAOYSA-N	426.521	0.181	0	40	ICAB	
CC(=O)N[C@H]1[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](CO)[C@H](O)[C@@H]1O	22053027	SUWPNTKTZYIFQT-IRHMCKRBSA-N	449.685	0.906	0	40	ICAB	in-vitro
COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NCCN2CCOCC2)cc1C	28210231	IGYSUJXFGABOIJ-MRXNPFEDSA-N	425.507	0.132	0	40	ICAB	
O=C1[C@@H](N2CCN([C@@H]3CCN(CC(F)(F)F)C3=O)C[C@H](O)C2)CCN1CC(F)(F)F	535313890	NMAOSGGKBKQMNY-CLLJXQQHSA-N	446.392	0.291	0	40	ICAB	
CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)OCc1ccccc1	4879773	LCPBDTUJBHIRIS-INIZCTEOSA-N	431.449	0.043	0	40	ICAB	
Cn1c(=O)n(-c2ccc(NS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)cc2)c(=O)n1C	12427772	NTYASRLWYUWAGO-UHFFFAOYSA-N	429.458	0.560	0	40	ICAB	
C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1F	23074313	QIUAGJHQLKQARI-RYUDHWBXSA-N	425.438	0.861	0	40	ICAB	
Cc1c(Nc2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)O	31538381	QTCMFDMVQUHRND-QYRAFCHESA-N	447.396	0.486	0	40	ICAB	in-vitro
COCCN1CCN(C(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	72326755	AQBSTUCFTFZUJP-UZUQRXQVSA-N	443.548	0.730	0	40	ICAB	
CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N2CCN3C(=O)N(CC)C(=O)[C@H]3C2)C1	79024863	MIRNBXGVDIISIY-IAGOWNOFSA-N	427.461	0.679	0	40	ICAB	
CN(Cc1nc2c(N)nc(N)nc2[nH]1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	1716542	DWWYTSWWEMXFNT-LLVKDONJSA-N	442.436	0.202	0	40	ICAB	
S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1	12602648	FRVVNKGWOPAEBG-GBESFXJTSA-N	427.684	0.542	0	40	ICAB	biogenic,in-vitro
CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc5nncn5n4)CC3)cc2C[C@@H]1C	13847824	XXGFPIWFXGRBPN-AWEZNQCLSA-N	441.517	0.933	0	40	ICAB	
O=C(CN1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1ccc(F)cc1	18125826	IUSMDGLCUFPVLM-UHFFFAOYSA-N	431.468	0.773	0	40	ICAB	
Cc1ccc(S(=O)(=O)NC(=O)[C@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)c(C)c1	72310862	OFVFCVCJZWRAKA-ZDUSSCGKSA-N	428.536	0.826	0	40	ICAB	
Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)NCc3ccccc3)[C@@H](O)[C@H]2O1	225379865	SPOMIPBKEKOPNU-RMEVAOCFSA-N	443.504	0.212	0	40	ICAB	biogenic,in-vitro
O=C(O)COCC(=O)N1CC2(C1)CN(C(=O)c1ccc(Cl)cc1)C[C@@H]1COCCN12	604382057	BKSBGJOVOOHQQO-MRXNPFEDSA-N	437.880	0.179	0	40	ICAB	biogenic,in-vitro
COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)N5CCCCCC5)C[C@@H]4C3)ncnc21	1888921962	ZPIOVQOCHIBDSL-IRXDYDNUSA-N	449.581	0.962	0	40	ICAB	
O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N1CCN(C(=O)c2ccco2)CC1	3454348	NIHGVPAGSWYUAB-QFIPXVFZSA-N	438.440	0.794	0	40	ICAB	
COC(=O)c1sc(N)c(C(=O)OC)c1Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	9316329	GDYALBJLNHASFZ-UHFFFAOYSA-N	441.853	0.352	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1C	15951956	NKOWCSRAKFBMBW-LBPRGKRZSA-N	425.463	0.335	0	40	ICAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)cc2)CC(=O)N3)CC1	19819002	LZZLXFIBSUVENK-ZDUSSCGKSA-N	428.424	0.675	0	40	ICAB	
CN1CCC2(CC1)NC(=O)N(CN1CCN(CC(=O)Nc3ccccc3Cl)CC1)C2=O	23257532	UUHHEDBFXQJLRH-UHFFFAOYSA-N	448.955	0.870	0	40	ICAB	
CC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)CC1	36625472	MBBOKMMODZMFSA-HXUWFJFHSA-N	429.498	0.907	0	40	ICAB	
COc1ccc(N2Cc3nn(CC(=O)N4CCC5(CC4)OCCO5)c(=O)n3C2=O)cc1	66091303	VFVXJRMKOGZAQP-UHFFFAOYSA-N	429.433	0.407	0	40	ICAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)CC1	224101596	NKJRLPCQVFJYEM-UHFFFAOYSA-N	425.463	0.811	0	40	ICAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NC2CCC2)NC(=O)c2ccccc2OCCNC1=O	643560036	IOVVCNPONHPYMQ-MSOLQXFVSA-N	444.532	0.883	0	40	ICAB	
CCOc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OCC)c1OCC	3253560	CBQCMJFMRYSLPD-UHFFFAOYSA-N	449.460	0.902	0	40	ICAB	
CCN(C(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	4565679	CCNRBHFAXXRYLT-MKXGPGLRSA-N	447.437	0.102	0	40	ICAB	
Cc1ccccc1Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(N)=O)c(=O)n2C	12232053	GQVOSFUNIKJTNG-UHFFFAOYSA-N	435.488	0.850	0	40	ICAB	
O=C(Cn1cc(I)c(=O)c(I)c1)OCCO	95349042	FWDNMIXEUNZVLL-UHFFFAOYSA-N	448.982	0.593	0	40	ICAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1	95475475	JUPDMYVKJPXHNZ-MWLCHTKSSA-N	441.307	0.982	0	40	ICAB	
CCC[C@@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)nc(N)nc31)CO2	585292024	VNCLNQWYYAEKHZ-VLXJIEOASA-N	432.529	0.192	0	40	ICAB	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)NC4CCC4)[C@@H](O)[C@H]3O2)cc1	604381649	JEBAQYUORFBSHM-VXXGZENSSA-N	433.505	0.839	0	40	ICAB	biogenic,in-vitro
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc(O)c3c2=O)cc1	2061000958	LFEUICHQZGNOHD-RESYIPQXSA-N	446.408	0.353	0	40	ICAB	
CCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2)n(C)c1=O	8606671	KITXTXILHFQTGI-UHFFFAOYSA-N	427.461	0.345	0	40	ICAB	
Cn1c(N)c(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O	9507732	MVCYUNGIVDARKT-UHFFFAOYSA-N	426.882	0.715	0	40	ICAB	
COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1	12080686	VGQVCSZWEITZIS-HNNXBMFYSA-N	439.515	0.536	0	40	ICAB	
CN(C(=O)c1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1)[C@H]1CCS(=O)(=O)C1	12174889	KZDWXELYTBAWSY-HOTGVXAUSA-N	428.532	0.205	0	40	ICAB	
NC(=O)C[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	13592966	PWEJMHXXYNGIBT-JICMKPTNSA-N	432.864	0.115	0	40	ICAB	
COc1cc2ncn(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2cc1OC	20724738	LFCVEVXDFGNLEV-UHFFFAOYSA-N	446.485	0.420	0	40	ICAB	
COC(=O)[C@](C)(O)CNC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1	95942116	LMYWYXISRUHMCY-GOSISDBHSA-N	442.515	0.992	0	40	ICAB	
CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)s1	225604595	OUFCQFPJHFTJRA-UHFFFAOYSA-N	438.535	0.781	0	40	ICAB	
CC(=O)CN1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(CC(C)=O)c(=O)n1C	9292061	LWKDQRCSXGUSGH-UHFFFAOYSA-N	442.863	0.952	0	40	ICAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13121301	PEUAJCLHPWGGJJ-AWEZNQCLSA-N	444.531	0.116	0	40	ICAB	
COc1cc(C(=O)N[C@@H](C)C(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC	26537736	XGOZXMJSHSCGTH-AWEZNQCLSA-N	429.477	0.970	0	40	ICAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(CN2CCOCC2)cc1	29214304	XUNKDYNHOSMQTR-UHFFFAOYSA-N	429.498	0.980	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3c(C)cc(C)[nH]c3=O)CC2)cc1	59363587	COYFRIKUWVRGSM-UHFFFAOYSA-N	432.546	0.923	0	40	ICAB	
Cn1cc(-c2cccs2)nc1CCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	90606973	KBJOTVWXSNVJBD-UHFFFAOYSA-N	427.490	0.255	0	40	ICAB	
COCCOc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(C)n4n3)CC2)cc1	95454385	YETDTZFHZNJDNI-UHFFFAOYSA-N	432.506	0.969	0	40	ICAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NC[C@H]1COc2ccccc2O1	9882382	FAZAEWMVHNEMTI-LBPRGKRZSA-N	449.510	0.965	0	40	ICAB	
CC(C)CNC(=O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1	12323466	TYLSJLPAHQGYGG-ZDUSSCGKSA-N	439.563	0.980	0	40	ICAB	
O=C1NC(=O)[C@H](CCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)N1	14183462	CKHLHCFYMMWJCB-AWEZNQCLSA-N	444.879	0.523	0	40	ICAB	
O=C(NC[C@H](c1ccccc1)N1CCOCC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	23056809	CJFGIZJTORAWJV-IEBWSBKVSA-N	448.545	0.342	0	40	ICAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@H]4CC(=O)N(C)C4=O)CC3)cc21	25059159	XMUASEWSOKLMOO-KRWDZBQOSA-N	430.436	0.738	0	40	ICAB	
COC(=O)c1cc(CNC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)ccc1OC	32999556	VTZPEFXFBLYIPG-CYBMUJFWSA-N	437.474	0.264	0	40	ICAB	
COc1nn(C)cc1C(=O)N1CCN(c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)CC1	56907998	SECCKNCLORUPHV-HNNXBMFYSA-N	436.538	0.564	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cccnc2)C(=O)C1	585150154	IBPKYAJKBNGSHC-UHFFFAOYSA-N	430.486	0.592	0	40	ICAB	
CN(C)C(=O)[C@@H]1CN([C@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)CCN(S(C)(=O)=O)C1	585288890	LBFHFIBOBFNVOO-GSEOLPGOSA-N	439.578	0.629	0	40	ICAB	
CC(=O)O[C@H]1CO[C@H](n2cnc3c(=S)nc(N)[nH]c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4991318	SSDMUAGUBCKTPL-NFOTXUCKSA-N	425.423	0.395	0	40	ICAB	
CNC(=O)c1nc[nH]c1/N=c1\sc(C(=O)N2CCOCC2)c(N)n1-c1ccccc1	8654343	KPZASFMXTDSNIA-CLCOLTQESA-N	427.490	0.909	0	40	ICAB	
Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1n[nH]c2c1CCC2	9541261	AXOANBZUTHZQOI-UHFFFAOYSA-N	434.507	0.249	0	40	ICAB	
NS(=O)(=O)c1ccc(CNC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1	12229884	HJLWYQRYXPIEJY-CQSZACIVSA-N	438.531	0.698	0	40	ICAB	
CCCN(C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)[C@H]1CCS(=O)(=O)C1	13069309	ZGMMTECVDXSCHW-MGPUTAFESA-N	437.518	0.888	0	40	ICAB	
O=C(CCC(=O)c1cccs1)NCCC(=O)N1CCN(CC(=O)N2CCCC2)CC1	21708716	LTBJACQZDWGGRL-UHFFFAOYSA-N	434.562	0.984	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)n3ncc(Cl)c3C)[C@H]2SC1	35678699	ICFQQTYZKVRPQK-FUEZOXIYSA-N	442.881	0.708	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(C(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)no1	102568948	OGRXQXRVNQQPEY-IYBDPMFKSA-N	431.493	0.631	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1	2061000959	LFEUICHQZGNOHD-UGTAXJHQSA-N	446.408	0.353	0	40	ICAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C1=O	9871290	JTQJQFQDVFQYBW-FQEVSTJZSA-N	447.415	0.238	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(N)cc(=O)[nH]3)CC2)c(C)c1	17720086	MPISMFLFUHFMJH-UHFFFAOYSA-N	437.547	0.594	0	40	ICAB	
CC(=O)c1ccc(N2CCN(C(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c(F)c1	23008242	ZLSVFFGZAIHGQE-UHFFFAOYSA-N	439.447	0.936	0	40	ICAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1	25066720	CLOIBXZMEVQFCF-GTNSWQLSSA-N	439.490	0.794	0	40	ICAB	
Cc1nn(Cn2ccc(C(=O)Nc3cc(=O)n(C)c(=O)n3C)n2)c(C)c1Br	27973702	KWSAXPXIGUTTQR-UHFFFAOYSA-N	436.270	0.614	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H](CO)Cc1ccsc1	32803134	YYAMTWKJUGUDJG-OAHLLOKOSA-N	427.548	0.689	0	40	ICAB	
NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	69701030	BGVSAEXXXAGIDJ-IRXDYDNUSA-N	429.429	0.675	0	40	ICAB	
Cc1cnn(CCC(=O)N2CCN(C(=O)CCn3cc(C)cn3)[C@@H](C(=O)N(C)C)C2)c1	79103582	UNYRUNLFFUVIJM-GOSISDBHSA-N	429.525	0.304	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N3CCNC(=O)C3)CC2)cc1	101496186	WOLBAOLLLDYSDS-IYBDPMFKSA-N	436.534	0.688	0	40	ICAB	
O=C(NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O)Nc1cccc(Cl)c1	225379957	YRUFTVICTHUTLZ-SGFSRKTBSA-N	439.896	0.996	0	40	ICAB	biogenic,in-vitro
CS(=O)(=O)N[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242138	JOBJRSWKVNAOJJ-BZSNNMDCSA-N	426.583	0.296	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)CN2CCC(NS(=O)(=O)c3ccccc3)CC2)CC1	9254925	GNZKNXKBANWPLJ-UHFFFAOYSA-N	438.550	0.730	0	40	ICAB	
COc1ccc(-n2nnc3c(=O)n(CC(=O)N4C[C@H](C)O[C@H](C)C4)cnc32)cc1OC	17246882	HHCCXEVMLSBJLO-BETUJISGSA-N	428.449	0.630	0	40	ICAB	
CCN1C[C@H](C(=O)N2CCC(c3ccc(C(=O)N4CCOCC4)c(N)n3)CC2)CC1=O	19765976	DUMMPCVEZYRUKG-MRXNPFEDSA-N	429.521	0.711	0	40	ICAB	
COc1cc(C(=O)N[C@H](C)C(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1OC	26537739	XGOZXMJSHSCGTH-CQSZACIVSA-N	429.477	0.970	0	40	ICAB	
COCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1	57681225	KWKVZJZSINZDQO-UHFFFAOYSA-N	434.884	0.310	0	40	ICAB	
COC(=O)c1cn([C@H]2CCCN(C(=O)Cc3csc(N4CCCNC4=O)n3)C2)nn1	95941059	FZMPGJDTTNAMCI-ZDUSSCGKSA-N	433.494	0.847	0	40	ICAB	
CNCCOc1cc(C)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O	257246637	IVBCFIQBXJZRFA-OALUTQOASA-N	443.500	0.496	0	40	ICAB	
COc1ccccc1C(=O)N[C@@H]1CC[C@@H](n2cnc3c(N(C)C)ncnc32)[C@@H](O)[C@@H]1O	257335967	YMPONCOEDOLWTN-DTTOXWODSA-N	426.477	0.756	0	40	ICAB	
CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2sccc2C(N)=O)nc1N	9464858	ZIAUMDGTGWFIBD-UHFFFAOYSA-N	439.475	0.670	0	40	ICAB	
COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NCC(OC)OC)C(=O)[C@@H]1C2	13723051	DYJYIPXLQSCYRI-HNNXBMFYSA-N	435.477	0.908	0	40	ICAB	
CCOc1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1S(=O)(=O)N(C)C	15094877	DNPRFFNBEMAOHQ-UHFFFAOYSA-N	446.485	0.978	0	40	ICAB	
O=C1C[C@H](C(=O)N2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)CN1Cc1ccccc1	72346918	HRVQGSQPVURPGZ-KRWDZBQOSA-N	437.500	0.540	0	40	ICAB	
O=C([C@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3ccccc3)CC2)O1)N1CCOCC1	96144813	GUGMEFHUSHBXKM-GOSISDBHSA-N	446.529	0.821	0	40	ICAB	
CC(C)NC(=O)N1CC[C@]2(CCn3c2nc2c(c3=O)CN(C(=O)c3cnccn3)CC2)C1	306138456	RXVCQXXIKZFNGK-QFIPXVFZSA-N	437.504	0.697	0	40	ICAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)C[C@@]2(CCN(C(=O)c4ccn(C)n4)C2)C3)cc1	306140856	VFKIACNEPPUDSG-QFIPXVFZSA-N	436.472	0.284	0	40	ICAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@H](CNC(=O)c1cccn(C)c1=O)OC2	1565556829	YTVBASXXSLYEDV-MRXNPFEDSA-N	435.484	0.920	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1	8877221	NPLXLATXLVSWBH-OAHLLOKOSA-N	445.497	0.817	0	40	ICAB	
O=C(COc1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	14022749	YJBICHCRRYCTMT-UHFFFAOYSA-N	446.464	0.713	0	40	ICAB	
O=C1CN(c2ccc(NC(=O)[C@@H]3CS[C@@H](Cc4ccccc4F)C(=O)N3)cn2)CCN1	27267894	HVANJMXDHPZOGO-IRXDYDNUSA-N	443.504	0.938	0	40	ICAB	
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	95961512	ONFQQEFHJHLUHD-STQMWFEESA-N	440.591	0.467	0	40	ICAB	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1cc2sc(=O)oc2c(Cl)c1Cl	216305869	AXRUKOYBSKRHCP-WVJFKVMCSA-N	440.257	0.484	0	40	ICAB	
Cc1cccnc1CN1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1	585291053	IRUNHNMONXNZHE-YADHBBJMSA-N	446.573	0.304	0	40	ICAB	
COc1ccccc1C(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977944	YZXKJYCELKLRHT-LFVTVUPYSA-N	431.445	0.848	0	40	ICAB	
COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)C1CCCCC1	3842156	SUBPIAVZEYHKHG-WOJBJXKFSA-N	444.532	0.922	0	40	ICAB	biogenic,in-vitro
COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OC	12444808	XWOJUXXGTUTWPM-UHFFFAOYSA-N	448.545	0.910	0	40	ICAB	
COc1cccc(C(=O)NCC(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c1	12641426	RGDWGUBZEFKHIS-INIZCTEOSA-N	440.518	0.640	0	40	ICAB	
NC(=O)c1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)n2)cc1	13121055	TXKHOTRCZWUOPP-KRWDZBQOSA-N	446.533	0.787	0	40	ICAB	
CCn1cc(C(=O)NCC(=O)NCCCN2CCOCC2)c(=O)c2cc3c(cc21)OCO3	20589821	OGQCKQJGDHOOSI-UHFFFAOYSA-N	444.488	0.318	0	40	ICAB	
O=C(NCc1cccs1)Nc1ccc(-n2nnn(CC(=O)N3CCOCC3)c2=O)cc1	77100268	TWKODSWXQJXMII-UHFFFAOYSA-N	443.489	0.671	0	40	ICAB	
Cc1cc2nc(CCC(=O)N3C[C@H](O)[C@@H](n4cnc5c(N)nc(N)nc54)C3)[nH]c2cc1C	257289097	PWZABAZWHYKDSD-GJZGRUSLSA-N	435.492	0.861	0	40	ICAB	
O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CN2CCN(c3ncccn3)CC2)[C@@H](O)C1	585286301	POOCQJWFOPATRD-UGKGYDQZSA-N	445.951	0.819	0	40	ICAB	
CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N[C@@H](C)C(=O)O	8790651	UILUHTRFLKAGRC-LZWOXQAQSA-N	447.488	0.931	0	40	ICAB	biogenic
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(C)c(C)c1	10274138	DWGORNHRCZOHRJ-MRXNPFEDSA-N	445.520	0.939	0	40	ICAB	
COc1cccc(NC(=O)[C@@H](C)OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	32669955	YFOFYAQLLQSXDQ-TZMCWYRMSA-N	437.474	0.731	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1	32987869	KIYLKRPTOSUFLK-QAPCUYQASA-N	438.550	0.635	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCCC[C@H]2CNC(=O)Nc2ccccc2)c(=O)n(C)c1=O	58230514	KMAIVUCQMJULHW-HNNXBMFYSA-N	435.506	0.449	0	40	ICAB	
C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCCCn2nc3n(c2=O)CCCC3)C1=O	69950924	KJJLINSGGXTCKN-OAQYLSRUSA-N	444.467	0.494	0	40	ICAB	
CN1CCCN(C(=O)CN2CC[C@]3(CCC2=O)Nc2ccccc2S(=O)(=O)N3)CC1	72342483	DEEGGQHLIOJFGR-HXUWFJFHSA-N	435.550	0.263	0	40	ICAB	
O=C(NC1CS(=O)(=O)C1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccc(-n3ccnc3)cc2)C1	585108719	IHMFWVTYHXYUDM-PWIZWCRZSA-N	430.530	0.765	0	40	ICAB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccccc3CS(=O)(=O)NC)ccc21	24605313	CLVUHYCXOJZSTM-UHFFFAOYSA-N	430.486	0.689	0	40	ICAB	
CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1	36370480	MYIQDAZEABOULH-UHFFFAOYSA-N	444.467	0.296	0	40	ICAB	
CC(=O)Nc1ncnc2c([C@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)n[nH]c12	4879484	BEZIBQDJYRIKGG-KSHAWTQOSA-N	435.393	0.178	0	40	ICAB	
COc1ccc(-c2cc(=O)oc3c(C)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc23)cc1	11866706	FMUNPQJKYBLNBI-XSEKTIEYSA-N	444.436	0.956	0	40	ICAB	biogenic
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)NCc3cccnc3)CC2)cc1	13732995	JMHYKTIYYNUOJP-UHFFFAOYSA-N	446.529	0.924	0	40	ICAB	
CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1	20676663	ONWOIAVUFJSZPD-KRWDZBQOSA-N	449.483	0.255	0	40	ICAB	
C[C@@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)c1ccccc1	48308627	CSVAFNIOONKEGN-JKSUJKDBSA-N	448.545	0.993	0	40	ICAB	
Cc1ccc(S(=O)(=O)N(C)Cc2ncc(C(=O)N3CCC(C(N)=O)CC3)cn2)cc1	223384290	COCGVPFGDLOTKJ-UHFFFAOYSA-N	431.518	0.943	0	40	ICAB	
Cc1csc(N2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)n1	585291957	WGACCWTXMCLGBL-MJGOQNOKSA-N	438.575	0.370	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2C(=O)c2ccc(OC)cc2)cc1	9600544	ZWZZOZCWLDKIOG-LJQANCHMSA-N	427.457	0.935	0	40	ICAB	
COc1ccccc1CN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	15957062	QOSKODHHOYNDMK-QJHDXQOESA-N	448.479	0.881	0	40	ICAB	biogenic
O=C(NCCc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	22228341	LRXAAEUQDGRFPO-UHFFFAOYSA-N	431.514	0.683	0	40	ICAB	
O=C(CN1CCCCC1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	24823780	OFFNLKMORFGYLF-UHFFFAOYSA-N	437.518	0.693	0	40	ICAB	
O=C(Cn1cc(S(=O)(=O)N2CCOCC2)ccc1=O)NCc1ccccc1Cl	49410621	KSKWYDPTYQTMFV-UHFFFAOYSA-N	425.894	0.839	0	40	ICAB	
O=C(CN1CCC[C@@H](C2OCCO2)C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	69927537	XHUHRLITPVXULZ-MRXNPFEDSA-N	439.534	0.731	0	40	ICAB	
CCOC(=O)[C@H](NC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@@H](C)CC	72304534	FGOYYUFQCHJDLT-SUMWQHHRSA-N	427.523	0.761	0	40	ICAB	
Cn1cnc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)n1	95454091	SMOWMOYVPONCQI-UHFFFAOYSA-N	435.506	0.694	0	40	ICAB	
CCN(CC)C(=O)[C@@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)O1	96263188	YDTHJCHSGIYLRO-HNNXBMFYSA-N	436.538	0.564	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	169687026	QNSWCCCHTNXZTQ-GRXQJBFDSA-N	429.381	0.877	0	40	ICAB	
Cc1cn([C@H]2CN(C(=O)Cn3c(C)nc4ccccc43)C[C@H](O)C[C@]2(C)O)c(O)nc1=O	257262405	LLGNVCQSGYFIBU-QRFQSNJMSA-N	441.488	0.501	0	40	ICAB	
O=C1CN(C(=O)c2ccc(CNC(=O)NCc3ccc4c(c3)C(=O)NCC4)cc2)CCN1	542547364	GLMPCAGSWRVGAN-UHFFFAOYSA-N	435.484	0.544	0	40	ICAB	
O=C(N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O)c1ccc(F)cc1	1615122524	YRYPODAYXLWJHH-NRSFXHEJSA-N	429.404	0.160	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1	7966944	NWRNSEHFVLWOFC-UHFFFAOYSA-N	425.507	0.930	0	40	ICAB	
O=C1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)c2c(nc(N3CCOCC3)[nH]c2=O)N1	38828156	NHKFHMHGXOXNMC-LBPRGKRZSA-N	427.417	0.442	0	40	ICAB	
Cc1cnn(CCC(=O)N2CCN(C(=O)CCn3cc(C)cn3)[C@H](C(=O)N(C)C)C2)c1	79103573	UNYRUNLFFUVIJM-SFHVURJKSA-N	429.525	0.304	0	40	ICAB	
O=C1N[C@@H]2CS[C@@H](CCCCC(=O)N3CCN(CC(=O)N4CCCCC4)CC3)[C@H]2N1	96999624	BHCNNCQFOGSFBJ-UWVAXJGDSA-N	437.610	0.869	0	40	ICAB	
COc1ccc(C(=O)CN([C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1OC	575421527	IUYSCOZIAREDHH-GJZGRUSLSA-N	431.532	0.563	0	40	ICAB	
CCNC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(CC)CC1	8720758	HCQBSWRBZOICFB-UHFFFAOYSA-N	425.555	0.991	0	40	ICAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9335274	RYLHHKLVSLJDFY-UHFFFAOYSA-N	435.824	0.278	0	40	ICAB	
O=C(Cn1ccccc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9689699	RAQQCXXFCWFTIL-UHFFFAOYSA-N	433.486	0.543	0	40	ICAB	
COCCn1cc(C(=O)N2CCN(CC(N)=O)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	16942961	ISWGXKGWVIQERZ-UHFFFAOYSA-N	438.488	0.028	0	40	ICAB	
Cc1ccc(S(=O)(=O)c2cnc(N3CCN(CC(=O)N4CCCC4)CC3)nc2N)cc1	71771786	NSHFVCYONHNHQH-UHFFFAOYSA-N	444.561	0.944	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)CCOc3ccccc3)CC2)cn1	225599159	VTSYLMXFWNXKPO-UHFFFAOYSA-N	428.536	0.525	0	40	ICAB	
CSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N(CC(=O)O)c1c[nH]c2ccccc12	231533672	RCGWMDKQQCLMSA-TZMCWYRMSA-N	436.490	0.625	0	40	ICAB	
O=C(NCCNC(=O)c1cc(N2CCOCC2)ncn1)c1ccc(NC(=O)C2CC2)cc1	252509627	YSKDCDBFVJEFNP-UHFFFAOYSA-N	438.488	0.822	0	40	ICAB	
CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCNC[C@H]3C(=O)NC[C@H]1O2	253399057	ICFXUXYXWYDMTR-ZNWBIBPKSA-N	430.505	0.052	0	40	ICAB	
COc1c2c(c(S(=O)(=O)N3CCN(C(=O)C(C)C)CC3)c3c1OCO3)CCN(C)C2	524730980	FRLVNQHCAJFLMK-UHFFFAOYSA-N	439.534	0.901	0	40	ICAB	biogenic
O=C(NC1CS(=O)(=O)C1)[C@@H]1CN(Cc2cccc(OCCO)c2)CC12CCOCC2	585101981	PWBNPHGRVOGNPF-IBGZPJMESA-N	438.546	0.200	0	40	ICAB	
O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O)N1CCc2ccccc21	8624326	XQIAGDOYLNMRLY-IZZBFERCSA-N	432.498	0.434	0	40	ICAB	biogenic,in-vitro
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)NCCc1ccccc1	8687227	MLRXVAXGQIMHCA-UHFFFAOYSA-N	448.497	0.929	0	40	ICAB	
O=C(Cn1nnc2ccccc2c1=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	8944404	NNTGMERANVBAPE-UHFFFAOYSA-N	447.448	0.590	0	40	ICAB	
C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)N(C)Cc1ccccc1	23042854	WTZBYZNCPNEMOW-HOCLYGCPSA-N	435.502	0.742	0	40	ICAB	
CC(C)NS(=O)(=O)c1cccc(CNC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c1	23111770	UENJDNKEFUBWIA-UHFFFAOYSA-N	445.501	0.249	0	40	ICAB	
CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O	32752677	TWPIYGOBQUJDJK-KRWDZBQOSA-N	431.580	0.945	0	40	ICAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC	34840377	ZXTCWIAWMLDBRZ-LLVKDONJSA-N	443.503	0.657	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1	35442912	OPCSQLBKKOYPSP-UHFFFAOYSA-N	432.502	0.739	0	40	ICAB	
COC(=O)COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1F	226687418	BCEPEIRLBYFXNU-MRXNPFEDSA-N	430.454	0.389	0	40	ICAB	
COC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc1C	6300168	MWJGXQYNKYLDGL-UHFFFAOYSA-N	438.491	0.253	0	40	ICAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(c2ncccn2)CC1	9576360	RABIPDRAYUXZKG-UHFFFAOYSA-N	433.490	0.265	0	40	ICAB	
O=C(Cn1c(=O)cnc2ccccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	9609027	JLUZPFKOXUEMQJ-FQEVSTJZSA-N	434.452	0.907	0	40	ICAB	
CC(=O)Oc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc(OC(C)=O)c1OC(C)=O	11996567	STTLWLKUYOSPII-AWEZNQCLSA-N	427.431	0.722	0	40	ICAB	
CC(=O)N[C@H]1[C@@H](OC2CCCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12660289	SBJACEBXNZEQNU-WAPOTWQKSA-N	429.466	0.992	0	40	ICAB	biogenic
Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1	18144199	FCHMMTPDWKXYGJ-UHFFFAOYSA-N	439.519	0.412	0	40	ICAB	
CN1CCN([C@@H](CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2cccn2C)CC1	21153205	NBZIAWJTQTZDTB-FQEVSTJZSA-N	433.578	0.994	0	40	ICAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)Cc1cc(OC)c(OC)cc1Br	25023702	ONNSZJPWKMGEAC-GFCCVEGCSA-N	429.267	0.899	0	40	ICAB	
CCOC(=O)CNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21	57486457	HPKVSMHPUIVNBN-UHFFFAOYSA-N	445.453	0.681	0	40	ICAB	
Cn1nccc1C(=O)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)[C@H]2C1	306127081	FOCRETLWEZQKIV-IRXDYDNUSA-N	440.485	0.687	0	40	ICAB	
CCc1ccc(OC[C@H](O)Cn2c(SC[C@@H](C)O)nc3c2c(=O)[nH]c(=O)n3C)cc1	8934461	CGKSMTXQAXNVHM-TZMCWYRMSA-N	434.518	0.899	0	40	ICAB	
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N[C@@H]1CCS(=O)(=O)C1	17635382	HTNAQYLYIQCPMB-LLVKDONJSA-N	425.326	0.421	0	40	ICAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)cc2)CC(=O)N3)CC1	19819001	LZZLXFIBSUVENK-CYBMUJFWSA-N	428.424	0.675	0	40	ICAB	
COCCNC(=O)Cn1cc(NC(=O)N2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)cn1	72309767	CARXHZUAKWAATB-IRXDYDNUSA-N	436.557	0.999	0	40	ICAB	
Cc1c(C(=O)NC[C@@H]2CCC[C@@H]2NS(C)(=O)=O)nnn1-c1ccc2c(c1)OCCO2	79094327	PPMBUBCNMMWSSZ-ZFWWWQNUSA-N	435.506	0.795	0	40	ICAB	
CC(C)(C)OC(=O)N1CCN(c2nc(NC(=O)c3ccc(OCC(N)=O)cc3)n[nH]2)CC1	95963049	JIIUNPJZANWKSY-UHFFFAOYSA-N	445.480	0.978	0	40	ICAB	
O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CNCCCN2CCOCC2)[C@@H](O)C1	585284396	KUIPPDJGOYQSER-FPOVZHCZSA-N	425.957	0.519	0	40	ICAB	
Cc1ccc2oc(C(=O)N[C@@H]3CO[C@H](Cn4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)cc2c1	1615117921	DMJYZMGYOXATGV-ZYRRHWMLSA-N	438.444	0.382	0	40	ICAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCN3C(=O)NC(C)(C)C3=O)CC2)cc1	9054242	YYDXJZSZSMDMRC-UHFFFAOYSA-N	436.534	0.939	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1	12920229	DXEANJLLNANKGG-QWHCGFSZSA-N	436.939	0.714	0	40	ICAB	
O=c1nc2n(c(O)c1[C@H](c1ccncc1)c1c(O)nc3n(c1=O)CCS3)CCS2	100712161	SSETTZBWRHJJHY-SNVBAGLBSA-N	429.483	0.998	0	40	ICAB	
O=C1CCCC(=O)N1CCS(=O)(=O)N1CC[C@@H](Oc2ncc(Br)cn2)C1	585147174	UDVPFHVMYDTRQI-GFCCVEGCSA-N	447.311	0.561	0	40	ICAB	
C[C@@]1(C(N)=O)CCN(c2nnc(C(=O)N3CCCC3)n2CC2CCS(=O)(=O)CC2)C1	1541994619	YTQXDDNYDXRGEP-LJQANCHMSA-N	438.554	0.041	0	40	ICAB	
COc1ccc(S(=O)(=O)N(C)C2CN(c3ccc4nnc(C)n4n3)C2)cc1C(N)=O	1565519295	KHKOQTZNDCVSCJ-UHFFFAOYSA-N	431.478	0.050	0	40	ICAB	
NC(=O)c1ccc(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1	8747222	FACGXTGHFYKQDW-UHFFFAOYSA-N	436.515	0.932	0	40	ICAB	
Cc1csc(CC(=O)N2CCN(C(=O)CCN3C(=O)NC4(CCCC4)C3=O)CC2)n1	9385957	NQRQBSRQQCCZAD-UHFFFAOYSA-N	433.534	0.920	0	40	ICAB	
COc1ccc(NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cc1	13370945	JOJWJTQLNWZNRE-GUDVDZBRSA-N	439.417	0.992	0	40	ICAB	
COCCNC(=O)c1sc2ncccc2c1[C@H]1CN(C(=O)CN2CCOCC2)CCO1	19702935	KKKHQZFYNUDPIK-MRXNPFEDSA-N	448.545	0.905	0	40	ICAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	35897757	WLPJJOSLZYDBIW-QOBDMFJFSA-N	432.907	0.889	0	40	ICAB	
COc1ccc(F)cc1S(=O)(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	36708271	KVEQBQDIXPFINP-UHFFFAOYSA-N	437.497	0.972	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCC(=O)NCC(F)(F)F)cc2)C[C@H](C)O1	40146258	GIWYHRCTWGOGKV-RYUDHWBXSA-N	437.440	0.893	0	40	ICAB	
COCCN(C)S(=O)(=O)NC1CCN([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1	101068915	LOSHNEAYVBTYBQ-SFHVURJKSA-N	438.550	0.191	0	40	ICAB	
CN1CC2(CCN(C(=O)c3cnc[nH]3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574409	VVPKHHMIXAKKJB-RBUKOAKNSA-N	442.516	0.838	0	40	ICAB	
COc1ccc(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)cc1	6073906	JOJWJTQLNWZNRE-QYZOEREBSA-N	439.417	0.992	0	40	ICAB	
CC(=O)[C@H](C)n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20533302	JYDKLQGCTURWBE-ZDUSSCGKSA-N	442.476	0.135	0	40	ICAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)CC1	35436344	JYXXGNQCTYYCER-UHFFFAOYSA-N	438.531	0.522	0	40	ICAB	
Cn1nccc1C(=O)N1CCC2(CC1)CNS(=O)(=O)c1cnc(N3CCCC3)nc12	306133441	MLMMHWWHAQLULP-UHFFFAOYSA-N	431.522	0.276	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)cc1	9489773	RWSQJQUXHUGXDN-GOSISDBHSA-N	448.501	0.260	0	40	ICAB	
COc1ccc(C(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1	9600546	GSZBZVUDWSFUBO-LJQANCHMSA-N	441.440	0.655	0	40	ICAB	
O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1ccco1	9665114	YWEWRZURXYYSNB-UHFFFAOYSA-N	426.422	0.913	0	40	ICAB	
COCCNC(=O)CSC(Nc1ccc(OC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O	9973837	WCKZSLSOHULJQA-UHFFFAOYSA-N	436.490	0.865	0	40	ICAB	
O=C(NCCc1ccccc1)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1	22228351	RZIDOSYZDWYMBX-UHFFFAOYSA-N	445.541	0.725	0	40	ICAB	
CS(=O)(=O)c1ccc(NC(=O)Cn2ncc(SCC(N)=O)c(Cl)c2=O)cc1	49401088	KLNDRRWCSREUOK-UHFFFAOYSA-N	430.895	0.516	0	40	ICAB	
O=C(Cn1nnn(-c2ccc(NS(=O)(=O)c3ccccc3F)cc2)c1=O)NC1CC1	77100247	YKYIYTJNMJYIMO-UHFFFAOYSA-N	432.437	0.648	0	40	ICAB	
COC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(S(=O)(=O)N(C)C)CC2)c1	575616734	YMZFCVWTJNFBSB-UHFFFAOYSA-N	449.551	0.279	0	40	ICAB	
COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)cc1	6530834	BLIXWZFFENEIAN-UHFFFAOYSA-N	442.501	0.958	0	40	ICAB	aggregator
Cn1c(CNC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccccc2)cc(=O)n(C)c1=O	9410061	UECFFEYRJQESJC-FQEVSTJZSA-N	434.496	0.670	0	40	ICAB	
Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCNC1=O	13039701	KWOQBSRQQSLTEV-UHFFFAOYSA-N	427.284	0.977	0	40	ICAB	
CC(=O)N1Cc2ccccc2O[C@]2(CCCN(C(=O)CN[C@H]3CCS(=O)(=O)C3)C2)C1	19019716	XMMPYLMXSGVVPB-RXVVDRJESA-N	435.546	0.565	0	40	ICAB	
CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)c(N2CCCCC2)c(N)n(C)c1=O	32682545	OAPFRSZAXSGDTF-UHFFFAOYSA-N	429.477	0.935	0	40	ICAB	
CCOC(=O)CNC(=O)[C@@H]1COCCN1CC(=O)Nc1sccc1C(=O)OCC	95996032	YMUQUTJDMJOAFE-ZDUSSCGKSA-N	427.479	0.243	0	40	ICAB	
COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(CC(C)(C)C)C3)C2=O)cc1	225396300	LFRRZKMUHXJQCY-MSOLQXFVSA-N	429.517	0.878	0	40	ICAB	biogenic,in-vitro
COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1	2094236	PFAKDUZAVJIMCH-QAMHXRKUSA-N	438.458	0.167	0	40	ICAB	biogenic
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2)cc1	9007942	PAAGUZZFIMOGFH-INIZCTEOSA-N	439.538	0.228	0	40	ICAB	biogenic
CCCn1c(N)c(C(=O)CSc2nnc(-c3ccncc3)n2CCOC)c(=O)[nH]c1=O	9491470	MQLQGGPDOQAYPS-UHFFFAOYSA-N	445.505	0.804	0	40	ICAB	
C[C@H](CSc1ncccn1)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	9518763	QXXVJVIGXFPDIE-ZDUSSCGKSA-N	430.538	0.394	0	40	ICAB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1	9600196	XLFXHAOFTRDALH-QGZVFWFLSA-N	439.440	0.744	0	40	ICAB	
COc1cc(C(=O)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc(OC)c1OC	15021995	DPULHNLEGSNNNS-DAXOMENPSA-N	436.417	0.376	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1C	15951954	NKOWCSRAKFBMBW-GFCCVEGCSA-N	425.463	0.335	0	40	ICAB	
COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1Cl	22829588	MYKMGXBXJWYXIC-UHFFFAOYSA-N	432.974	0.868	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1	101361107	QNSWCCCHTNXZTQ-MXTNKPTQSA-N	429.381	0.877	0	40	ICAB	
O=C(C1CC1)N1CC2(C1)OC(=O)N1CCN(S(=O)(=O)c3cc(F)cc(F)c3)C[C@H]12	1549162139	OJQXITVLKPDLJM-HNNXBMFYSA-N	427.429	0.781	0	40	ICAB	
CSCC(=O)N1C[C@@H](NC(=O)NC(C)C)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O	3838889	WCGFPFUQCLQIPC-BBWFWOEESA-N	449.577	0.239	0	40	ICAB	biogenic,in-vitro
O=C(c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F)N1CCC2(CC1)OCCO2	12031207	BFBPAMZYXWNAPE-CQSZACIVSA-N	447.506	0.766	0	40	ICAB	
COc1ccc2c(c1)C(=O)N[C@@]1(CC2)CN(C(=O)Cn2cc(C)cn2)C[C@@H]1C(=O)N(C)C	12125610	ZZVAGZOVJMRZDR-XXBNENTESA-N	439.516	0.862	0	40	ICAB	
Cc1cc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2cccc3nsnc23)no1	19076961	PJLANCMLXHIUJC-VIFPVBQESA-N	425.448	0.836	0	40	ICAB	
CNC(=O)CN1CCN(CC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)CC1	22799755	SNJLPGSJXHGZIE-UHFFFAOYSA-N	427.505	0.536	0	40	ICAB	
COC(=O)[C@]1(NC(=O)c2ccccc2)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	35193856	QKUUEGXOHJZDGX-TVKQPGBESA-N	437.401	0.111	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)NCCn2ncc3c(NCc4ccco4)ncnc32)CC1	38484233	PZERALLFCRTWDQ-UHFFFAOYSA-N	447.521	0.819	0	40	ICAB	
CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O	40151320	LXBPHUYGOPCCJJ-OAHLLOKOSA-N	428.555	0.952	0	40	ICAB	
CC(=O)N1CCN([C@H]2[C@H](NC(=O)c3ccnn3C)C[C@@H](Oc3ccccc3)[C@@H]2O)CC1	257292459	QLNYPOXZBKAHPX-PBASOCQRSA-N	427.505	0.263	0	40	ICAB	
CC(C)NC(=O)N1CCOCCOCCN(C(=O)NC(C)C)CCOCCOCC1	4339728	SSHRUZDPSKKBGH-UHFFFAOYSA-N	432.562	0.906	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)NC(=O)N[C@@H]1C	9186307	XRQVSSPSGDXKAU-MNOVXSKESA-N	443.453	0.554	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3ncc(Cl)c3C)[C@H]2SC1	9431522	MUMUPZUTYIGMKN-SWLSCSKDSA-N	428.854	0.147	0	40	ICAB	
COC(=O)Cc1c(C)c2ccc(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2oc1=O	9435884	VJYZQGXHCQWVLY-ZDUSSCGKSA-N	437.470	0.841	0	40	ICAB	
O=C(Cn1nnc(-c2cccs2)n1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	9671735	ARTZYPOQFHEAFB-MRXNPFEDSA-N	440.485	0.912	0	40	ICAB	
COc1cc(OC)nc(NC(=O)COC(=O)C2(CC(=O)N3CCOCC3)CCCC2)n1	11536331	KYHZJVATUZNGSY-UHFFFAOYSA-N	436.465	0.785	0	40	ICAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NC[C@H]1CCCO1	35362472	IEKJWGNJWPPZMR-MRXNPFEDSA-N	439.534	0.449	0	40	ICAB	
COc1ccc(CCNC(=O)Cn2nc3c(N4CCOCC4)nccn3c2=O)cc1OC	49400041	ANVKZNOUMOKJRB-UHFFFAOYSA-N	442.476	0.104	0	40	ICAB	
NC(=O)Cn1nnn(-c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)c1=O	77100203	VYHKLNPIEJDLLT-UHFFFAOYSA-N	428.474	0.594	0	40	ICAB	
COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)c1	100188108	OTPYFIVYIXXXSD-IWLLQYOYSA-N	429.381	0.739	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C1=NO[C@@]2(CCCN(Cc3ncc(C(F)(F)F)[nH]3)C2)C1	585101284	URLHSSXFVZRTRE-ZBEGNZNMSA-N	449.455	0.843	0	40	ICAB	
Cn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	2586459	QOIAHARQGBPLLI-UHFFFAOYSA-N	439.548	0.823	0	40	ICAB	
COc1ccc2c3c([nH]c2c1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O	5496652	PIWNJAZCHHBADQ-MECALSEWSA-N	429.473	0.947	0	40	ICAB	biogenic,in-vivo
COCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	9662626	CMNVRMMHXCIOSC-ZDUSSCGKSA-N	425.532	0.781	0	40	ICAB	
O=C1NC(=O)C2(CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)N1	12749948	LEIUVBYLQMQLHX-UHFFFAOYSA-N	429.502	0.997	0	40	ICAB	
O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1	13150922	LBSOJHZUGHOVSO-KRWDZBQOSA-N	435.502	0.882	0	40	ICAB	
Cn1c(=O)c2ncn(CC(=O)NCCOc3cccc(Cl)c3Cl)c2n(C)c1=O	20428001	DCJPHUCZCOTSLM-UHFFFAOYSA-N	426.260	0.936	0	40	ICAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccnc2N2CCOCC2)c(=O)n(C)c1=O	23153120	GNUXMFJJNAYGAS-UHFFFAOYSA-N	445.476	0.057	0	40	ICAB	
Cn1c(CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)cc(=O)n(C)c1=O	25150043	ZMLHMIGYESSVCP-UHFFFAOYSA-N	428.474	0.382	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C[C@H](C)O1	32895775	OZVNOQDJPJRPFL-HOTGVXAUSA-N	447.579	0.292	0	40	ICAB	
NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	35595091	FFAHOEKCSCODBF-MOPGFXCFSA-N	449.554	0.391	0	40	ICAB	
Cn1cc([C@H](C(=O)O)N2CCN(CC(=O)N3CCOCC3)CC2)c2cc(C(=O)O)ccc21	36359137	FVOCTOKOZNADKD-HXUWFJFHSA-N	444.488	0.479	0	40	ICAB	
CCN1CCN(C(=O)CN2CC[C@]3(CCC2=O)Nc2ccccc2S(=O)(=O)N3)CC1	72342458	ZTHHAHXVJKREGL-HXUWFJFHSA-N	435.550	0.263	0	40	ICAB	
Cc1c(C)[n+]([O-])c([C@H](c2cc(F)c(F)c(F)c2)C2C(=O)NC(=O)NC2=O)n1CCO	524734224	KYIJQOCSMFKEIB-GFCCVEGCSA-N	426.351	0.262	0	40	ICAB	
COC(=O)c1c(OC)ccc(S(=O)(=O)NC[C@H]2CCC[C@@]23NC(=O)NC3=O)c1OC	537841793	PAJUGNMBGBAIAX-MLCYQJTMSA-N	441.462	0.147	0	40	ICAB	
CN(C)c1cc(C[C@H]2CN(c3ncnc4[nH]cnc34)CCN(S(C)(=O)=O)C2)ncn1	2037844091	NWSHXAUBXUUHQM-ZDUSSCGKSA-N	431.526	0.149	0	40	ICAB	
CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccc(F)c(Cl)c1	2332242279	YMGVVGICWNAZMS-ZQIUZPCESA-N	446.932	0.318	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)CC1	2732224	AYJQXCALMKXMTA-OAHLLOKOSA-N	427.527	0.430	0	40	ICAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CN1C(=O)NC2(CCCC2)C1=O	9119560	SUTOHTHAQUXLSK-UHFFFAOYSA-N	439.446	0.811	0	40	ICAB	
O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	9666639	INBIXEJCVRKSLO-IIBYNOLFSA-N	431.514	0.948	0	40	ICAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(-n2cnnn2)c1	9684751	IBFKTRAMDQUFJS-UHFFFAOYSA-N	430.446	0.741	0	40	ICAB	
CCCC1=CC(=O)N[C@](NCCN[C@]2(SC)NC(=O)C=C(CCC)N2)(SC)N1	19793955	YFRWPZHUPAKZGS-QZTJIDSGSA-N	428.628	0.921	0	40	ICAB	
COc1ccc(CCNC(=O)C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC	20768963	MOASUIWFQRXSFL-UHFFFAOYSA-N	449.529	0.929	0	40	ICAB	
COc1ccc(OCCN2CCN([C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)cc1	22932886	FDAZUWFVGOCJAX-MSOLQXFVSA-N	439.578	0.726	0	40	ICAB	
CCN(CC)S(=O)(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)OC)CC1	32438809	FSAQZTSLALGUPY-UHFFFAOYSA-N	437.540	0.576	0	40	ICAB	
Cn1cc(S(=O)(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)n(C)c1=O	32811109	JQEUUJBIZZBYAC-UHFFFAOYSA-N	426.926	0.680	0	40	ICAB	
COc1c2c(c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c3c1OCO3)CCN(C)C2	40312476	PTPXCJOTTWUOCX-UHFFFAOYSA-N	447.517	0.713	0	40	ICAB	biogenic
NS(=O)(=O)c1ccc(CCNC(=O)C2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc1	70815904	WJRBQKHYQMIDQC-UHFFFAOYSA-N	431.470	0.494	0	40	ICAB	
COc1ccccc1OCCN1C[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)CC1=O	96232097	HFRSCHYXUGEMMU-HNNXBMFYSA-N	425.507	0.026	0	40	ICAB	
O=C1O[Sn]2(N[C@@H]1Cc1ccccc1)N[C@H](Cc1ccccc1)C(=O)O2	196001351	SNTGQIXCYXCHCJ-GGTCEIRZSA-L	445.063	0.937	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cc(Br)c(O)nc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	255993301	OVWGEZUVGHETAU-SFTQSGBHSA-N	449.210	0.035	0	40	ICAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C1=NO[C@]2(CCCN(Cc3ncc(C(F)(F)F)[nH]3)C2)C1	585101283	URLHSSXFVZRTRE-MEDUHNTESA-N	449.455	0.843	0	40	ICAB	
CCCN(CCC)S(=O)(=O)N1CCN(C(=O)c2ccsc2S(N)(=O)=O)CC1	1556500792	RYLWLRAYUNERSZ-UHFFFAOYSA-N	438.597	0.520	0	40	ICAB	
CCCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1	13126134	GDMYNIFTCFJILB-VLIAUNLRSA-N	435.502	0.642	0	40	ICAB	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O	14093797	KDTLZDUDJQPLEL-OAQYLSRUSA-N	444.513	0.711	0	40	ICAB	
O=C(CSc1nnnn1Cc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1	14190166	GDOOASILQDRYNK-UHFFFAOYSA-N	429.550	0.580	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)NC(=O)NC1	18333420	SHBYMVWIUZJRKG-UHFFFAOYSA-N	432.458	0.999	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)cc3C)[C@H]2SC1	19640147	WEDRVWSOQKXMFE-BLLLJJGKSA-N	444.416	0.431	0	40	ICAB	
COCCNC(=O)Cc1ccc(NC(=O)Cn2cc(Br)c(=O)[nH]c2=O)cc1	33104516	MHSOAGDYXCKVLS-UHFFFAOYSA-N	439.266	0.243	0	40	ICAB	
Cc1cc(NC(=O)CN2CCN(C(=O)CCc3c(C)nc4ncnn4c3C)CC2)no1	48272864	JVXIZFPQIHZGFN-UHFFFAOYSA-N	426.481	0.753	0	40	ICAB	
COc1cccc(C[C@@H](C(=O)N2CCCN(CC(=O)NC(C)C)CC2)n2nnnc2C)c1	48291033	NESCEGAMYCYRNP-FQEVSTJZSA-N	443.552	0.833	0	40	ICAB	
COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c1	101361118	OTPYFIVYIXXXSD-FAPUVCABSA-N	429.381	0.739	0	40	ICAB	
CN(C)c1cc(N2CC[C@](O)(CNCc3ccc(OCCOCCO)cc3)C2)ncn1	257265956	MAZWCYRCXJDMLO-QFIPXVFZSA-N	431.537	0.661	0	40	ICAB	
N=C(N)NCCC[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)O	2091879	GYCOYSMHIRLZTG-INIZCTEOSA-N	430.461	0.883	0	40	ICAB	biogenic
CCn1ncc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c1C(=O)Nc1cnn(C)c1C	2806942	AKQXXKPWJDYMMQ-ZDUSSCGKSA-N	437.526	0.807	0	40	ICAB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O	3531237	PAWURLULRVRMOE-WBMJQRKESA-N	444.307	0.519	0	40	ICAB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)OCc1cc(=O)n(C)c(=O)n1C	11599851	ABQGURGETYGADF-UHFFFAOYSA-N	426.355	0.443	0	40	ICAB	
COc1cc(NC(=O)Cn2c(=O)c(N3CCCCC3)c(N)n(C)c2=O)cc(OC)c1OC	32765034	WTBLHRCUTVGPGO-UHFFFAOYSA-N	447.492	0.784	0	40	ICAB	
NC(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	33048513	VVWRNXSOCGFHSP-UHFFFAOYSA-N	425.488	0.607	0	40	ICAB	
CC(C)(C)NS(=O)(=O)CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1	40155420	OZRVRHAFEXWXST-UHFFFAOYSA-N	433.552	0.042	0	40	ICAB	
CN1CCN(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(F)cc3F)CC2)CC1	58138558	NRRTWEJCWNJXGQ-UHFFFAOYSA-N	444.504	0.564	0	40	ICAB	
C[C@](O)(CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)CN1CCOCC1	72306604	UJVAATGSEWGPBY-IBGZPJMESA-N	429.514	0.423	0	40	ICAB	
CNC(=O)CN1Cc2c(C(=O)Nc3ccccn3)ncn2-c2ccccc2S1(=O)=O	96266244	GKKLEHKMWIMUFQ-UHFFFAOYSA-N	426.458	0.770	0	40	ICAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	504617001	NWBCSTDYTQBICF-YIKPNSEUSA-N	448.435	0.412	0	40	ICAB	biogenic
COc1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)ccc1OCC(=O)N1CCOCC1	8747914	AVBYOEWOYGGGRS-UHFFFAOYSA-N	431.489	0.627	0	40	ICAB	
CN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9245373	SKAKMPSJSQNAOY-UHFFFAOYSA-N	428.470	0.847	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1	16799400	CGGJGUCXKQFHLD-ZIAGYGMSSA-N	435.502	0.823	0	40	ICAB	
COc1ccccc1CC(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)C1	19569480	VLJOUCSXMSFHFR-OAHLLOKOSA-N	446.529	0.655	0	40	ICAB	
COc1ccc(NC(=O)CN2CCC(C(=O)NCCn3ncccc3=O)CC2)cc1OC	38581053	MDEISOLJYKMCEV-UHFFFAOYSA-N	443.504	0.727	0	40	ICAB	
COC(=O)CCCNC(=O)[C@@H](CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1	46086674	IVNTVIRKCCKEHQ-MRXNPFEDSA-N	439.534	0.732	0	40	ICAB	
C[C@]1(c2ccc(C(=O)N3CCCN(CC(=O)N4CCCC4)CC3)cc2)NC(=O)NC1=O	72311853	HGNABYAJRSWGEH-JOCHJYFZSA-N	427.505	0.512	0	40	ICAB	
COC(=O)c1cc(CNC(=O)CNS(=O)(=O)c2ccc3c(c2)nnn3O)ccc1OC	95451414	QIRJACGKDACNLF-UHFFFAOYSA-N	449.445	0.059	0	40	ICAB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	101818038	AMZDEZGSLBOOGX-IAGOWNOFSA-N	433.486	0.597	0	40	ICAB	
NC(=O)c1cc([C@H]2CCCCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1	225554189	JLZXRXCJEXYILQ-GOSISDBHSA-N	447.517	0.897	0	40	ICAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12	15957352	LQIIGBJEKXOORT-ASLVLFSISA-N	448.435	0.258	0	40	ICAB	biogenic
C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1	20031304	WYKUFGYTOIFDEC-LLVKDONJSA-N	431.923	0.971	0	40	ICAB	
Cc1cc(C)n(-c2ccc(CNC(=O)CCn3cnc4c3c(=O)n(C)c(=O)n4C)cn2)n1	48302629	UWRKZKDFXJPUIE-UHFFFAOYSA-N	436.476	0.338	0	40	ICAB	
CCOC(=O)C1CCN(C(=O)Cn2cccc(S(=O)(=O)N3CCCCC3)c2=O)CC1	67245829	QCUSFDNEJLYYGG-UHFFFAOYSA-N	439.534	0.825	0	40	ICAB	
C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2	248080883	VHRLMUFENZAASD-LRAJWGHMSA-N	448.545	0.585	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1	408555948	XYVPKPUPNMIKLL-LBPRGKRZSA-N	427.504	0.957	0	40	ICAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cn2cccn2)CCO1)N1CCOCC1	585286076	VANFJBLOZFQHKK-JOCHJYFZSA-N	446.479	0.948	0	40	ICAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2CC2)CCC(=O)N(C)CC1=O	643569213	NQETXWFLGZUJGI-KRWDZBQOSA-N	430.505	0.401	0	40	ICAB	
COC(=O)CCCC(=O)N1CCOCCN(C(=O)CCCC(=O)OC)CCOCC1	4327473	GLDWTAOVLTUKIJ-UHFFFAOYSA-N	430.498	0.377	0	40	ICAB	
O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2)coc2cc(O)cc(O)c12	6143120	ISQRJFLLIDGZEP-IWUPYOBGSA-N	432.381	0.050	0	40	ICAB	
C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCCN(C)C	9049243	MYDATDZTIWBKGD-AOCRQIFASA-N	438.594	0.954	0	40	ICAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ncc(Cl)c3C)[C@@H]2SC1	9431526	MUMUPZUTYIGMKN-DOMZBBRYSA-N	428.854	0.147	0	40	ICAB	
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1	11666970	MGJLSBDCWOSMHL-OHLDOZIISA-N	430.409	0.647	0	40	ICAB	endogenous,in-man
O=C(c1cnc2sccn2c1=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23624045	QBAQRFWVHCUYFG-UHFFFAOYSA-N	428.499	0.783	0	40	ICAB	
CCN1CCN(C(=O)[C@H](C)Oc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)CC1	23718596	JKGLIZAUANMPLV-HNNXBMFYSA-N	438.550	0.501	0	40	ICAB	
Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC4CCC(F)(F)CC4)[C@@H](O)[C@H]3O2)cn1	225517228	SYJIWXBWHQVBKN-SGFSRKTBSA-N	428.480	0.880	0	40	ICAB	biogenic,in-vitro
CN(C)C(=O)N1C[C@@H]2CN(C)C(=O)c3c(C(=O)NCCc4ccccn4)ncn3[C@@H]2C1	306137083	QLGDDPMURIOAEC-GOEBONIOSA-N	425.493	0.491	0	40	ICAB	
CC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1	9859385	SDPWIXFRKBOJHH-UHFFFAOYSA-N	443.485	0.961	0	40	ICAB	
Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(F)cc2)cc1	12080662	NXWJQJJIBTWJBM-SFHVURJKSA-N	435.477	0.914	0	40	ICAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N[C@@H](C)C(=O)O	12882601	SEFNBRGIKIPITP-MNUAXYBXSA-N	447.488	0.931	0	40	ICAB	biogenic
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1	12921278	ODRUMUIRNITQKG-UHFFFAOYSA-N	433.538	0.782	0	40	ICAB	
O=C(COc1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1	13134851	LIPOZYLGSMLNEI-UHFFFAOYSA-N	428.474	0.574	0	40	ICAB	
C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC(N)=O)ccc2Cl)C[C@@H](C)O1	16043498	WFVAMZPNNVDNGN-AOOOYVTPSA-N	433.870	0.490	0	40	ICAB	
COc1cc(OC)cc(C(=O)NCC(=O)OCCOc2ccc(S(N)(=O)=O)cc2)c1	19313886	AOXBGVNMDMNBAI-UHFFFAOYSA-N	438.458	0.703	0	40	ICAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23623802	NKVJIRHHFLNNPP-UHFFFAOYSA-N	444.517	0.265	0	40	ICAB	
Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)cc1	32908401	XKMRGCGFOWNICJ-UHFFFAOYSA-N	430.534	0.830	0	40	ICAB	
O=C(CN1CCN(Cc2ccc(Br)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1	89787686	YPHXXBLPTNEHSR-MRXNPFEDSA-N	430.368	0.870	0	40	ICAB	
O=P(O[C@@H]1C=CS(=O)(=O)C1)(O[C@@H]1C=CS(=O)(=O)C1)O[C@@H]1C=CS(=O)(=O)C1	103037371	IAPRBLXVEQAOGK-IJLUTSLNSA-N	446.417	0.076	0	40	ICAB	
Cc1nnc2ccc(N3CC(N(C)S(=O)(=O)c4ccc5oc(=O)n(C)c5c4)C3)nn12	1565519738	ZBYPMVWLAGBJRJ-UHFFFAOYSA-N	429.462	0.387	0	40	ICAB	
COC[C@@H](C)n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O	3391349	XBIZNPULXIYPCW-LLVKDONJSA-N	445.501	0.559	0	40	ICAB	
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1C	9442035	CODGGKANIWDVPW-UHFFFAOYSA-N	434.449	0.556	0	40	ICAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H](C)C(=O)OC)CC3)nc21	18191259	GDAHUIAAXNPEJZ-NSHDSACASA-N	448.505	0.068	0	40	ICAB	
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CCS(=O)(=O)CCC(N)=O)CC2)cc1	27146093	KMSQTSSEAZGKTC-MRXNPFEDSA-N	445.607	0.797	0	40	ICAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1	40154595	LWWMAGKIRUTTIR-UHFFFAOYSA-N	427.461	0.451	0	40	ICAB	
CCOCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	57128872	XNSGVWPQFHJAOM-UHFFFAOYSA-N	444.511	0.932	0	40	ICAB	
COC(=O)c1cc(NC(=O)C[C@H](C(=O)O)N2CCC(C(N)=O)CC2)cc(C(=O)OC)c1	9939286	UXQNTSRFHMNKII-OAHLLOKOSA-N	435.433	0.239	0	40	ICAB	
O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	13014732	MDGUOSRLYRCBGC-UHFFFAOYSA-N	436.490	0.607	0	40	ICAB	
O=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCC(O)CC3)N2C1	15708731	PDCUIXYXAANYHA-UXLLHSPISA-N	435.550	0.574	0	40	ICAB	biogenic,in-vitro
CCS(=O)(=O)c1ccccc1C(=O)N1Cc2cn(C)nc2[C@@H](C(=O)N2CCOCC2)C1	19701461	UDOIVQFLBFTQOD-KRWDZBQOSA-N	446.529	0.812	0	40	ICAB	
O=C(NCCCN1CCOCC1)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2	23006616	FCYVKWAIGXTYEN-UHFFFAOYSA-N	447.517	0.078	0	40	ICAB	
COc1cc([C@H]2[C@@]3(O)C[C@H]4C[C@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1	34527669	UTKCEZMWSNDCMR-SAKMHLFVSA-N	428.393	0.157	0	40	ICAB	
CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCOCC2)N3C)cc1	35442502	FYEPYSYTHCJESF-XJUOHMSHSA-N	443.592	0.765	0	40	ICAB	biogenic,in-vitro
C[C@@H](O)CNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NC[C@@H](C)O)cc2)cc1	41097218	JJCOWAIDFUNWQC-ZIAGYGMSSA-N	428.532	0.672	0	40	ICAB	
COC(=O)CN(CC(=O)OC)S(=O)(=O)c1cc(OC)c(OC)cc1Br	58324942	BBQDJGWPIIGGSP-UHFFFAOYSA-N	440.268	0.803	0	40	ICAB	
Cc1ccc(S(=O)(=O)CCC(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc1	79112777	FMWSBIMZRRSYKD-UHFFFAOYSA-N	448.501	0.539	0	40	ICAB	
COc1ccc([C@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)N2CCCCC2)cc1	8751007	GSVZGLUAHBRQSY-KRWDZBQOSA-N	436.534	0.598	0	40	ICAB	
CCOC(=O)C1=C(Cn2cnc3c2c(=O)n(C)c(=O)n3C)NC(=O)N[C@@H]1c1cccs1	10392958	ZNCTXNCPGLMQEI-CYBMUJFWSA-N	444.473	0.367	0	40	ICAB	
CN(CC(=O)Nc1ccc(-n2cnnn2)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	12686223	SHRIFMAFDAUKTJ-UHFFFAOYSA-N	430.446	0.693	0	40	ICAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(c3ncnc4c3cnn4C)CC1)C2=O	14731132	URPBWOXHZTXIQG-SPLOXXLWSA-N	440.508	0.513	0	40	ICAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccc(F)cc2)CC1	20675518	MCOIXCXXISTINI-UHFFFAOYSA-N	439.495	0.941	0	40	ICAB	
COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1ccc(CCNS(C)(=O)=O)s1	21762188	HBTRIYUSOWVHMX-CYBMUJFWSA-N	434.536	0.701	0	40	ICAB	
COc1ccc(CN2CCN(C(=O)Cn3nnn(-c4cccs4)c3=O)CC2)cc1F	32233990	SDULKEJXRYDXGY-UHFFFAOYSA-N	432.481	0.983	0	40	ICAB	
O=C(O)[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2O)[C@@H](O)[C@H](O)[C@H]1O	253524965	MOFOLNOWFPVLGZ-VAVQPMOSSA-N	446.364	0.142	0	40	ICAB	biogenic
CCCc1nc2ccccc2n1CC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1	257275701	NQNBPKVVNSOWEM-GJZGRUSLSA-N	435.492	0.737	0	40	ICAB	
COc1cc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)ccc1OCCN1CCC(C)CC1	257325578	WTOYKOACMOFJSF-RTBURBONSA-N	441.594	0.900	0	40	ICAB	
NC(=O)N1CCCN(C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1	1136534511	NTONRVWBKYHXTK-UHFFFAOYSA-N	440.430	0.973	0	40	ICAB	
COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(C)=O	3842153	KBKVXBJBNZVNOH-RTBURBONSA-N	439.472	0.050	0	40	ICAB	biogenic,in-vitro
Cc1ccn2c(=O)cc(CN3C(=O)N[C@@](C)(c4cccc(-n5cnnn5)c4)C3=O)nc2c1	12568056	DDMVGOMFSNXNOQ-NRFANRHFSA-N	430.428	0.946	0	40	ICAB	
CN1C(=O)[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(C)C(=O)[C@@H]4[C@H](c4ccccc4)N3[C@@H]2C1=O	19171741	HXVRQUWNLUVFFZ-XAWFRAJHSA-N	430.464	0.982	0	40	ICAB	
Cc1cc(NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)no1	21604848	BKOCDXYXRMIDSH-GFCCVEGCSA-N	439.446	0.993	0	40	ICAB	
O=C1NCCN(S(=O)(=O)c2ccccc2)[C@@H]1CC(=O)N1CCN(c2ccccn2)CC1	36365651	CYPQEBVIDIAZFA-GOSISDBHSA-N	443.529	0.310	0	40	ICAB	
COC(=O)CN(CC(=O)OC)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1	69369187	LCIGGNSVUCKXKX-NSHDSACASA-N	427.251	0.977	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1	96124085	ZQDYIDLZCBWFOM-ZDUSSCGKSA-N	428.478	0.560	0	40	ICAB	
Cn1nccc1C(=O)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N(Cc3ccccn3)[C@@H]2C1	306127082	FOCRETLWEZQKIV-SJORKVTESA-N	440.485	0.687	0	40	ICAB	
CC(C)NC(=O)N1CC[C@]2(CCn3c2nc2c(c3=O)CN(C(=O)c3ccn(C)n3)CC2)C1	306129693	IKGYCXCGYJSJDI-QFIPXVFZSA-N	439.520	0.641	0	40	ICAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC2)NC(=O)c2ccccc2OCCNC1=O	643562095	BSUFJAXGQBZUEV-IRXDYDNUSA-N	430.505	0.447	0	40	ICAB	
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)Cc1ccccc1F)OC[C@H]2n1ccc(O)nc1=O	2037977836	OCZVKXMZPOPYNN-VVWQDTPRSA-N	433.436	0.907	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2cccs2)cc1	8684574	UFOCXXQHLJAYQA-HNNXBMFYSA-N	439.515	0.536	0	40	ICAB	
COc1cc2c(cc1OC)CN(C(=O)Cn1c(=O)[nH]c3ccccc3c1=O)[C@H](C(=O)O)C2	8879795	RVHDHUPSFAAQNR-INIZCTEOSA-N	439.424	0.745	0	40	ICAB	biogenic
O=C(NC[C@H]1CCCO1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1	9234169	PROKSPBLKSEJAJ-VQIMIIECSA-N	431.489	0.572	0	40	ICAB	
COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1	9600297	VFAYCJCMHFOHSX-GOSISDBHSA-N	433.486	0.475	0	40	ICAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NC[C@@H]1COc2ccccc2O1	9882383	FAZAEWMVHNEMTI-GFCCVEGCSA-N	449.510	0.965	0	40	ICAB	
CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1	12849410	MPGYSGCTQAVRRM-INIZCTEOSA-N	430.548	0.935	0	40	ICAB	
CC(C)c1nc(-c2cccnc2)ncc1S(=O)(=O)N1CCN(C(=O)c2cn[nH]n2)CC1	19451710	YMJBCBZRCIYZOH-UHFFFAOYSA-N	442.505	0.927	0	40	ICAB	
CS(=O)(=O)NCC(=O)N1CC[C@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1	19761689	GCXUUPTUQOXMHY-HNNXBMFYSA-N	446.529	0.572	0	40	ICAB	
CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCN1CCOCC1)O2	30944438	OHGDULBJQVGXEM-SFHVURJKSA-N	425.551	0.960	0	40	ICAB	
C[C@H](C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1	35644793	PBTXSZZKPHBHMA-WNLMZZQISA-N	430.409	0.457	0	40	ICAB	
CC(=O)NCc1ccc(S(=O)(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1	575424728	WFYFFTLQUIQHIF-IAGOWNOFSA-N	430.548	0.680	0	40	ICAB	
NC(=O)c1nn(-c2ccccc2)nc1NC(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1	3619190	IZLYILYYUVYXEX-UHFFFAOYSA-N	433.388	0.387	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(OC(F)F)c3)CC2)cc1C(N)=O	12794135	UEMQMIGSQAFNAD-UHFFFAOYSA-N	442.444	0.872	0	40	ICAB	
O=C(NCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2	13624212	AEIOHSPVNBZTSU-NSAZKJPHSA-N	427.457	0.150	0	40	ICAB	
CN(C)C(=O)c1sc2ncccc2c1[C@@H]1CN(S(=O)(=O)N2CCOCC2)CCO1	19703073	KDDSFXKSMADBDV-AWEZNQCLSA-N	440.547	0.948	0	40	ICAB	
CCOC(=O)c1nnsc1NC(=O)[C@H]1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	103582863	KHTDZBFGNKHGMN-JTQLQIEISA-N	433.402	0.561	0	40	ICAB	
CS(=O)(=O)NCC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1	257280384	OKPZOAKWBVYAKV-WMZOPIPTSA-N	439.534	0.081	0	40	ICAB	
CC[C@@H]1Oc2ccc(S(=O)(=O)NC(=O)[C@H]3CCCN3S(=O)(=O)CC)cc2NC1=O	585280931	CYVTYWPFWONCBS-KGLIPLIRSA-N	445.519	0.415	0	40	ICAB	
O=C1CN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)CCN1	9389310	DJVLQKDHWPKJCA-QGZVFWFLSA-N	445.497	0.306	0	40	ICAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@H](Cc2cccc(OC)c2OC)NC(C)=O)CC1	13119453	RPLMROWNGFQVRA-KRWDZBQOSA-N	441.550	0.681	0	40	ICAB	
CCN(C(=O)[C@@H](C)OC(=O)CCN1C(=O)c2ccccc2C1=O)[C@H]1CCS(=O)(=O)C1	14248505	DUJWICYLLXRWMN-KGLIPLIRSA-N	436.486	0.640	0	40	ICAB	
Cc1cccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15967848	NUGIMNVLSBFQCM-SYSFZUQMSA-N	432.480	0.834	0	40	ICAB	biogenic
CN(C(=O)CN1CCN(C(=O)c2cccc(OC(F)F)c2)CC1)[C@H]1CCS(=O)(=O)C1	25264523	MZFWYJXZFOTJLO-HNNXBMFYSA-N	445.488	0.691	0	40	ICAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CN1CCN(CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	100088217	VGDIESMXHMPLAM-NVDHCXGJSA-N	436.512	0.133	0	40	ICAB	
CC(=O)N1CC[C@@H](O)[C@@H]2[C@@H](C1)N(C(=O)CN1CCC(C(N)=O)CC1)C[C@H]2c1ccccc1	257283392	OYCNQDBHUMITFG-GNXKAVGDSA-N	442.560	0.408	0	40	ICAB	
O=C(O)COc1ccc(C(=O)N2C[C@H](O)[C@@H](n3c(O)nc(=O)c4ccccc43)C2)cc1	257299993	RSLNFTMHYCQVIZ-IRXDYDNUSA-N	425.397	0.624	0	40	ICAB	
CC(=O)N1CCc2ncnc(-c3cnn(C)c3)c2C[C@H](C(=O)N2CC[C@@H](N(C)C)C2)C1	306138415	RXFJUAMBJOEUHU-FUHWJXTLSA-N	425.537	0.603	0	40	ICAB	
COc1cc([C@H]2[C@@]3(O)C[C@H]4C[C@@]2(O)[C@](O)(C(=O)O4)[C@H]3C(=O)c2ccccc2)oc(=O)c1	2048392556	UTKCEZMWSNDCMR-AFHBAQCCSA-N	428.393	0.157	0	40	ICAB	biogenic
CC[C@@H](C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N[C@@H](C)C(=O)O	8790292	SEFNBRGIKIPITP-BZIRYSOJSA-N	447.488	0.931	0	40	ICAB	biogenic
O=C1CN(C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c2ccccc2N1	9318263	ACAWLMXIBZOIDI-UHFFFAOYSA-N	442.453	0.644	0	40	ICAB	
COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCCNC(C)=O)nnc12	9431367	NLVOIHVKZVIBTF-UHFFFAOYSA-N	434.522	0.717	0	40	ICAB	
O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1	11997425	AMBXMQAYIUKLLH-UHFFFAOYSA-N	437.503	0.054	0	40	ICAB	
CC(C)NC(=O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1	12321277	SLIMOTAAHSPSJW-LBPRGKRZSA-N	425.536	0.733	0	40	ICAB	
CC(=O)NCC(=O)N1Cc2cn(C)nc2[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1	19701207	ULTVVKHKPGJZNJ-LJQANCHMSA-N	442.495	0.470	0	40	ICAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cn4cccnc4n3)CC2)o1	58217116	FJQCASKZTRWZDI-UHFFFAOYSA-N	433.446	0.646	0	40	ICAB	
C[C@]1(O)CC2(CCN(C(=O)/C=C/C(=O)O)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O	257314595	UXQXDKNEEOMVBK-UOULLERFSA-N	427.841	0.317	0	40	ICAB	
Cc1nnc2c(N3CC[C@@H](NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)C3)nccn12	390831269	QVJQEYMPLHQODE-OAHLLOKOSA-N	429.506	0.692	0	40	ICAB	
Cc1cc(C)nc(N2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)n1	585290777	FIVPBWVSYRGPEV-CTNGQTDRSA-N	447.561	0.012	0	40	ICAB	
COc1ccc([C@@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)N2CCCCC2)cc1	8751010	GSVZGLUAHBRQSY-QGZVFWFLSA-N	436.534	0.598	0	40	ICAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCCN(C)C	9749709	APBOSWMEMLMUST-KRWDZBQOSA-N	442.557	0.861	0	40	ICAB	
CCOC(=O)c1sc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)nc1C	12777985	HDHKUNOTNPFALG-JTQLQIEISA-N	428.492	0.732	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3nc4n(c(=O)c3c2)CCC4)cc1	13735068	BRNORUXECXKOEM-UHFFFAOYSA-N	442.497	0.728	0	40	ICAB	
Cn1cc(/C=C/C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)c(=O)n(C)c1=O	29928080	ZLESMBLPJYQFRN-FPYGCLRLSA-N	432.908	0.974	0	40	ICAB	
COCCNC(=O)NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1	40071833	HFSHFYWUIQCNSQ-NSHDSACASA-N	442.266	0.817	0	40	ICAB	
C[C@H](O)CNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NC[C@H](C)O)cc2)cc1	41097220	JJCOWAIDFUNWQC-KBPBESRZSA-N	428.532	0.672	0	40	ICAB	
CC(C)[C@@H](N)C(=O)N[C@H](C)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1	57773762	MINPRRZJGUNPCF-OXQOHEQNSA-N	428.537	0.585	0	40	ICAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1)c1cccc(O)c1	97162883	MBQIXDZYKMGVFU-UHFFFAOYSA-N	443.485	0.531	0	40	ICAB	
Cn1c(NC[C@@H](O)CO)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C	8934251	UWIQIHHOJPFDBC-LLVKDONJSA-N	428.276	0.554	0	40	ICAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC	13071382	RRBAYNKPDOUNAL-BFUOFWGJSA-N	439.490	0.116	0	40	ICAB	
Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1	18176426	VEYUTGFIBSSMPK-UHFFFAOYSA-N	425.492	0.104	0	40	ICAB	
NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1	20739204	HRKOWEQRDDEJAU-UHFFFAOYSA-N	429.506	0.347	0	40	ICAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1	30758051	XPDLWGGOCYVAGR-LBPRGKRZSA-N	429.495	0.947	0	40	ICAB	
Cc1nnsc1C(=O)N1CCC(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)CC1	43942220	SXNAYNGSIJSFSJ-UHFFFAOYSA-N	445.501	0.860	0	40	ICAB	
NC(=O)C1CCN(C(=O)CN2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2Cl)CC1	54253607	PBZZUORYUZDESL-INIZCTEOSA-N	435.912	0.193	0	40	ICAB	
COc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	8662733	OFUWGCQDMVDLIR-LOONRQLCSA-N	446.408	0.353	0	40	ICAB	endogenous,in-man
O=C(NCCOCCO)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2	10219877	JEEVNJNBGAZMPW-UHFFFAOYSA-N	442.881	0.018	0	40	ICAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(-n4cccn4)nc3)c2)CCN1	12544972	PDVPRAFONKNPFR-UHFFFAOYSA-N	440.485	0.318	0	40	ICAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	17991019	XPQIUPGDGIEPKQ-MJBXVCDLSA-N	441.506	0.876	0	40	ICAB	
O=C1CN(CCN2CC(=O)N(Cc3ccccc3)C(=O)C2)CC(=O)N1Cc1ccccc1	22586338	WQWKPTVGBISXKO-UHFFFAOYSA-N	434.496	0.728	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1	27019727	IUYZHCDEHWMRDQ-ZDUSSCGKSA-N	446.485	0.748	0	40	ICAB	
CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	28342959	VRZVDODOFSJVGF-QGZVFWFLSA-N	449.573	0.819	0	40	ICAB	
O=C1CCCC(=O)N1CCS(=O)(=O)N1CC[C@H](Oc2ncc(Br)cn2)C1	585147175	UDVPFHVMYDTRQI-LBPRGKRZSA-N	447.311	0.561	0	40	ICAB	
Cn1c(CCNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)nc2ccccc21	585291115	KUTSLXAPIUWKGC-CTNGQTDRSA-N	430.530	0.502	0	40	ICAB	
CC(C)C[C@@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)nc(N)nc31)CO2	585291953	UDDVGSBOXNZDPA-ARGWCVDVSA-N	446.556	0.438	0	40	ICAB	
C[C@H]1Nc2nc(NC(=O)c3ccc[n+](C)c3)nc(O)c2N(C(=O)c2ccc[n+](C)c2)[C@@H]1C	719487	DBUKPVKCXJMBPN-ZIAGYGMSSA-P	435.488	0.933	0	40	ICAB	
O=C(NCc1ccccn1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	9489761	WCAZHTUQPUXYMR-MRXNPFEDSA-N	438.893	0.515	0	40	ICAB	
CCN1C(=O)[C@H]2CN(C(=O)c3nnn(-c4ccc5c(c4)OCCO5)c3C)CCN2C1=O	79025150	JCAUIZIGENUGEH-CQSZACIVSA-N	426.433	0.455	0	40	ICAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[C@H](N2C(=O)CSC2=O)C1	238818885	CDHXABPOIBUBKZ-AWEZNQCLSA-N	439.515	0.617	0	40	ICAB	
Cn1c(=O)c2c(ncn2[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@@]2(C)O)n(C)c1=O	257323959	WMOYILBSXIHQHW-QVKFZJNVSA-N	427.461	0.768	0	40	ICAB	
CS(=O)(=O)CCC(=O)N1CC[C@]2(CCc3nnc(C(=O)NC4CCCC4)n3CC2)C1	2055793244	FHUJOLLIENGTLS-FQEVSTJZSA-N	437.566	0.940	0	40	ICAB	
COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(C)c(C)c1	10274072	BYRVHSUFKCEZMY-OAHLLOKOSA-N	431.493	0.928	0	40	ICAB	
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1	12322168	UTYPEQMBFVJQIA-UHFFFAOYSA-N	430.486	0.696	0	40	ICAB	
O=C(c1cccc(F)c1)N1C[C@H]2CCCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)[C@H]2C1	13265864	WCGJKCLAFSDVDG-OIISXLGYSA-N	430.523	0.879	0	40	ICAB	
COCCCS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)CC1	89632289	HVCLZTDFEDAVTE-LJQANCHMSA-N	437.562	0.854	0	40	ICAB	
O=C1NC(=O)C(O)(c2c(O)c3ccccc3n(Cc3ccccc3Cl)c2=O)C(=O)N1	100197813	OKBGJLYQXYHDMF-UHFFFAOYSA-N	427.800	0.962	0	40	ICAB	
O=S1(=O)CC[C@H](NN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)C1	575422923	DGMIRYCGLJZTMK-STQMWFEESA-N	442.968	0.210	0	40	ICAB	
Cc1nc(S[C@H](C)C(=O)NC(=O)NC2CC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	9964907	XTLPNWCFURNAAQ-SNVBAGLBSA-N	434.522	0.923	0	40	ICAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)cc1	12235008	NUJHFURPAJLQNB-UHFFFAOYSA-N	445.545	0.739	0	40	ICAB	
CN1CCN(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCN(C)CC2)CC1	16189081	NWIUBXVTVRFVGO-UHFFFAOYSA-N	430.578	0.676	0	40	ICAB	
COCCNC(=O)NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1	40071832	HFSHFYWUIQCNSQ-LLVKDONJSA-N	442.266	0.817	0	40	ICAB	
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1	72270552	DAJYRWIPDUOWKR-UHFFFAOYSA-N	438.532	0.840	0	40	ICAB	
CN(C)S(=O)(=O)N(C)CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21	260825633	IKXZINCPVCMDDV-LJQANCHMSA-N	446.529	0.835	0	40	ICAB	
O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12	16037099	IXVXQKGSBRMVIB-AEFFLSMTSA-N	434.383	0.898	0	40	ICAB	
COc1cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)C(=O)C[C@@H](c1ccc(O)cc1)O2	16951757	NEPMMBQHELYZIW-YMTXFHFDSA-N	448.424	0.286	0	40	ICAB	in-vitro
O=C(CCC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)N[C@@H]1CCS(=O)(=O)C1	20731493	ODXKZOSVOLPTHT-MRXNPFEDSA-N	446.529	0.536	0	40	ICAB	
Cc1oc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)cc1S(=O)(=O)N1CCCC1	48273649	YSWQCOAIWKPSSD-UHFFFAOYSA-N	433.490	0.956	0	40	ICAB	
CC(C)[C@H](N)C(=O)N[C@H](C)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1	57773755	MINPRRZJGUNPCF-UZLBHIALSA-N	428.537	0.585	0	40	ICAB	
COCCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5c(C)n[nH]c5C)C[C@@H]4C3)ncnc21	1888935249	TWLDFJDAMVCNAJ-GJZGRUSLSA-N	446.537	0.570	0	40	ICAB	
COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(N)=O)c(=O)n2C)c(OC)c1	8708901	GDSSPZLIZJVIQK-LLVKDONJSA-N	428.449	0.187	0	40	ICAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCOCC1	20416268	LEYWZBCDEXWWJE-UHFFFAOYSA-N	443.526	0.871	0	40	ICAB	
O=C1CN(c2ccc(NC(=O)c3ccc(=O)n(CCOc4ccccc4)n3)cn2)CCN1	31718600	XMKLDWVQQLEWRN-UHFFFAOYSA-N	434.456	0.906	0	40	ICAB	
CN1C[C@H](C(=O)N2C[C@@H](C(=O)NC(C)(C)C)[C@@]3(Cc4ccccc4C(=O)N3)C2)CC1=O	72334490	ATBGNSFCDTUKPB-LPXYKDPNSA-N	426.517	0.563	0	40	ICAB	
C[Sn](C)(SCCS(=O)(=O)O)SCCS(=O)(=O)O	195910370	JQZCFPILDXITAL-UHFFFAOYSA-L	431.167	0.930	0	40	ICAB	
CC(=O)N[C@@H]1C[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2)O[C@@H]2CCC[C@@H]12	257292295	QKVTYHZJGINJIZ-CYKFUCRHSA-N	437.489	0.000	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCOCC3)C2)cc1OC	408587559	BNHBUAQQSIEZSS-INIZCTEOSA-N	441.550	0.553	0	40	ICAB	
Cn1c(=O)c2cc(NC(=O)CC[S@](=O)c3ccc4c(c3)OCCO4)cnc2n(C)c1=O	530804186	BKUAHKIXTHATRH-HKBQPEDESA-N	444.469	0.540	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N(c2cccc(O)c2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	575421615	KFJTXUMSBWQQKL-CVEARBPZSA-N	443.499	0.763	0	40	ICAB	
CN1CCN(C(=O)COc2c3c(c(Br)c4c2C(=O)N(C)CC4)OCO3)CC1	1547138764	GNUADAAYNDAONT-UHFFFAOYSA-N	440.294	0.959	0	40	ICAB	biogenic
O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1)N1CCN(c2ccccc2)CC1	8848626	GJRVBORAKXVLSV-UHFFFAOYSA-N	432.484	0.906	0	40	ICAB	
COCCNC(=O)CSc1nc(-c2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C	9517540	PSFRCTRXGIKNHT-UHFFFAOYSA-N	445.501	0.558	0	40	ICAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	32796914	JUYUXQQYFWPJEK-CHWSQXEVSA-N	427.910	0.773	0	40	ICAB	
Cc1nn(C)cc1[C@H]1[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](C)Nc2ncnn21	36621393	PMQMYTKXFOJWFH-UVBJJODRSA-N	430.494	0.626	0	40	ICAB	
O=C1N[C@]2(CCC(=O)N(CC(=O)N3CCN4CCCC[C@@H]4C3)CC2)Nc2ncccc21	72326280	CDTLXDXFABSPOH-ZHRRBRCNSA-N	426.521	0.642	0	40	ICAB	
NC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)c2ccccc2F)CC1	79057957	QOARJCZHALTOOV-UHFFFAOYSA-N	442.494	0.083	0	40	ICAB	
Cn1cnc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1	206634067	PKTCAKXOPMBKNW-UHFFFAOYSA-N	428.414	0.576	0	40	ICAB	
CC(=O)N1Cc2ccccc2O[C@]2(CCCN(C(=O)CN(C)[C@H]3CCS(=O)(=O)C3)C2)C1	248004101	OEUJSTOTMGKTHS-UGKGYDQZSA-N	449.573	0.908	0	40	ICAB	
CC(=O)NCc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575423342	PLOYJTUEBIZANU-MOPGFXCFSA-N	438.527	0.676	0	40	ICAB	
COc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1S(N)(=O)=O	9186302	GFJQLIKGZVRDGL-UHFFFAOYSA-N	431.467	0.789	0	40	ICAB	
Cc1cc(C(=O)N2CCC(c3nc(N4CCN(C)CC4)ncc3S(C)(=O)=O)CC2)on1	19119706	PQHHWUONAKYQNU-UHFFFAOYSA-N	448.549	0.948	0	40	ICAB	
O=C(NCc1ccc(OC[C@@H]2CCCO2)cc1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	48260636	SNPKRMVRNSCIKR-LNLFQRSKSA-N	436.530	0.896	0	40	ICAB	
Cn1cnc(S(=O)(=O)NC2CCN([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)c1	101068920	HKRJSVGSXKRKCF-KRWDZBQOSA-N	431.518	0.491	0	40	ICAB	
O=c1c(CN2CCCCC2)coc(O)c1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1	101374247	FVUUOFSPSIAJAC-QGZVFWFLSA-N	425.551	0.636	0	40	ICAB	
CN([C@H]1CC(=O)N(Cc2ccccc2)C1=O)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2	101476976	IMTATBNJQPADLA-INIZCTEOSA-N	429.454	0.966	0	40	ICAB	
CC(=O)N1Cc2cc(C)ccc2O[C@]2(CCCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2)C1	247953391	RQNSQYXKWPSLJG-UGKGYDQZSA-N	449.573	0.874	0	40	ICAB	
O=C(NC[C@@]1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cnccn1	257235569	GYKJTYFOOVEMPA-NRFANRHFSA-N	440.435	0.639	0	40	ICAB	
CCOC(=O)C1=C(COC(=O)c2cc(S(N)(=O)=O)ccc2OC)NC(=O)N[C@@H]1CC	9127398	SXBDMJQBAAGINP-GFCCVEGCSA-N	441.462	0.408	0	40	ICAB	
COCC(=O)N[C@H](C)C(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	12847521	HOPCNWSOCVORIS-CYBMUJFWSA-N	446.426	0.819	0	40	ICAB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O	14068099	PAWURLULRVRMOE-BLLLJJGKSA-N	444.307	0.519	0	40	ICAB	
CCn1c(SCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)nnc1-c1ccco1	14183440	HGLOXKJDXNJGIL-UHFFFAOYSA-N	448.549	0.653	0	40	ICAB	
NS(=O)(=O)c1cccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	21847641	WFVIKMFGKOUFLY-UHFFFAOYSA-N	432.502	0.819	0	40	ICAB	
OC[C@@H]1O[C@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@@H](O)[C@H](O)[C@H]1O	254749820	VGSYCWGXBYZLLE-LUVUYEPESA-N	446.408	0.204	0	40	ICAB	endogenous,in-man
CCCc1cc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)n(C)n1	2037977911	XDDOYZDLINSFOL-XYVMCAHJSA-N	447.492	0.525	0	40	ICAB	
CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCCO	9133899	SPGJDLXELSOBRU-SFHVURJKSA-N	443.541	0.866	0	40	ICAB	
O=C(CN1CCN(C(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)CC1)NC1CC1	12598850	HQYDJAWWZBSSCX-UHFFFAOYSA-N	444.557	0.931	0	40	ICAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(-n3cccn3)nn2)CC1	13009271	LKMVDUHVJFBJML-UHFFFAOYSA-N	428.474	0.944	0	40	ICAB	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13122956	IDEBBPWXWFHKBU-SRHPJPHMSA-N	437.445	0.859	0	40	ICAB	
O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	23383315	CDQUKMVIPBEFFI-UHFFFAOYSA-N	438.481	0.823	0	40	ICAB	
CN1CCN([C@H](CNC(=O)C2CCN(S(C)(=O)=O)CC2)c2ccc(F)cc2)CC1	38631012	NUXGJHCAZZJJDV-LJQANCHMSA-N	426.558	0.902	0	40	ICAB	
COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1	58135105	GVAFCKWSEJKILQ-NSHDSACASA-N	428.902	0.726	0	40	ICAB	
CN1C[C@@H](N(C)C(=O)CCSCCC(=O)N(C)[C@@H]2CCC(=O)N(C)C2)CCC1=O	565508488	KCBRTUXFXYDAHS-IYBDPMFKSA-N	426.583	0.658	0	40	ICAB	
O=C(c1cnc2n(c1=O)CCS2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	12878782	REYFMUWGPYFDPS-UHFFFAOYSA-N	442.469	0.774	0	40	ICAB	
COC(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	14238020	ZBNQRSHDBMAKLF-UHFFFAOYSA-N	426.491	0.928	0	40	ICAB	
COc1ccc(S(=O)(=O)CC(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)cc1	19556924	RTBDUNONCJGJDV-UHFFFAOYSA-N	432.502	0.680	0	40	ICAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	20030929	TUQBSNNSUNAYIR-UHFFFAOYSA-N	441.531	0.670	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)CC1	70933533	OFMGVUPDVMCOFZ-UHFFFAOYSA-N	444.579	0.270	0	40	ICAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CC[C@@H](c3cc(=O)[nH]c(N(C)C)n3)C2)cc1	72395229	YQYAYRZPLKQCFJ-OAHLLOKOSA-N	433.534	0.693	0	40	ICAB	
O=C(NC1CS(=O)(=O)C1)[C@@H]1CN(Cc2ncc(C(F)(F)F)[nH]2)CC12CCOCC2	585101924	JXSRFEULCKOPCN-LBPRGKRZSA-N	436.456	0.570	0	40	ICAB	
CCCn1ccnc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCOc2cccc1c2	2037972605	GGOLDQTVMIWDOJ-OHUMZHCVSA-N	449.548	0.933	0	40	ICAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1	8882445	IFMKFPOQYZTZNQ-GFCCVEGCSA-N	439.353	0.763	0	40	ICAB	
CCCn1c(N)c(C(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)c(=O)n(C)c1=O	12690685	GGHVKCGGKRFHAP-AWEZNQCLSA-N	446.485	0.768	0	40	ICAB	
CCOC(=O)C1=C(CN2CCN(CCO)C(=O)C2)NC(=O)N[C@H]1c1ccc(Cl)cc1	72308795	CGEWQZKWXOSFCT-SFHVURJKSA-N	436.896	0.648	0	40	ICAB	
CC1(C)C(=O)NCCN1C(=O)CCC(=O)N1CCC([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)CC1	257305930	SSDJQTZXFKNGDK-SNRMKQJTSA-N	449.552	0.176	0	40	ICAB	
O=S(=O)(NCCCn1ccnn1)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1	514829940	ODQZBEPPWKWUHP-UHFFFAOYSA-N	427.430	0.487	0	40	ICAB	
COCCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@]12C(=O)Nc1ccccc12	1784247	LFOXYGOHYUCZKB-NRFANRHFSA-N	446.412	0.257	0	40	ICAB	
COCCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O	8750731	WNAZEBIVXSVNAT-INIZCTEOSA-N	427.255	0.688	0	40	ICAB	
Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O	9463536	ANILJPYRXBGBGP-UHFFFAOYSA-N	430.896	0.837	0	40	ICAB	
COc1ccc2c(c1)C(=O)NC[C@@]1(CCC(=O)N(CC(=O)N[C@H]3CCCOC3)CC1)O2	12122725	NDDQLGVKUVCITL-NYHFZMIOSA-N	431.489	0.864	0	40	ICAB	
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(I)cc2)s1	16429153	NIRNPVHJRLYNLW-UHFFFAOYSA-N	446.273	0.591	0	40	ICAB	
Cn1cc(C(=O)NC2CCN(C(=O)CCN3C(=O)NC4(CCCCC4)C3=O)CC2)cn1	58023334	BSJLUKLLFRRTAK-UHFFFAOYSA-N	430.509	0.786	0	40	ICAB	
CCOC(=O)CN(CC(=O)NN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)CC1CC1	58133474	UQNLPZMAJLRFEE-NRFANRHFSA-N	432.477	0.769	0	40	ICAB	
C[C@@H](NC(=O)CN1C(C(N)=O)=NC2=NS(=O)(=O)c3ccccc3N21)c1ccccc1	69741276	VXCLDCCLAZVHBX-GFCCVEGCSA-N	426.458	0.543	0	40	ICAB	
NC(=O)C1CCN(C(=O)CN2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)CC1	72339668	UZAMXQFCMPFNSB-UHFFFAOYSA-N	428.489	0.636	0	40	ICAB	
CC(C)c1ncc(C(=O)NC[C@H]2OC[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)cn1	2037977885	UVYKCJQIZOIUKG-TXCZRRACSA-N	445.476	0.752	0	40	ICAB	
Cc1ccccc1OC[C@@H](O)Cn1c(SCCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C	2275339	INUPMHUUOBCEPR-LBPRGKRZSA-N	434.474	0.738	0	40	ICAB	
CCc1cccc(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)c1	10385231	URUIWXONNUTUFC-OAHLLOKOSA-N	429.477	0.262	0	40	ICAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCCN1C(=O)c3ccccc3S1(=O)=O)C2=O	14200761	XLDAKYOMKIQVNQ-RNODOKPDSA-N	449.485	0.875	0	40	ICAB	
COc1cc(OC)c(OC)cc1CNC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1	22929969	PYTRPKJGXYNGHB-UHFFFAOYSA-N	448.564	0.959	0	40	ICAB	
Cn1c(=O)c2[nH]c(N3CCN(CC(=O)Nc4ccc(Cl)cc4)CC3)nc2n(C)c1=O	54263459	YKWHLZUXEYYYKP-UHFFFAOYSA-N	431.884	0.374	0	40	ICAB	
CCN(C(=O)CN1CCC[C@](O)(Cn2cnc3ccccc32)C1)[C@H]1CCS(=O)(=O)C1	72373119	BDAFKESORLHQPV-LAUBAEHRSA-N	434.562	0.899	0	40	ICAB	
O=C(NCCN1CCOCC1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@@]23C=C[C@H]1O3	102870939	AEIOHSPVNBZTSU-TXXUCJGISA-N	427.457	0.150	0	40	ICAB	
C[C@@H](C(=O)NCCCN1CCOCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704456	NRYOMNIPJZVVJR-HNNXBMFYSA-N	427.523	0.451	0	40	ICAB	
Cn1ccc(NC(=O)CN2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)n1	643555102	SWPWQYMVMNHISU-HSZRJFAPSA-N	441.532	1.351	0	40	ICAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccncc2)c1	9519520	DAIBRXWCIPEJBK-IBGZPJMESA-N	446.529	0.868	0	40	ICAB	
CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)c1	20768713	ZHGFVXDYJJWBNA-UHFFFAOYSA-N	427.504	0.571	0	40	ICAB	
CC(C)n1nnnc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	32806059	QMCZDVYHZXVDAF-MRXNPFEDSA-N	432.506	0.857	0	40	ICAB	
O=C(NCCCCN1CCOCC1)[C@H]1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1	72301562	HDXTZWIIAXFERS-LJQANCHMSA-N	429.521	0.353	0	40	ICAB	
C[C@H](C(=O)N1CCN2CCC[C@@H]2C1)N1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2	72326446	QZVCWXMJYYSLHV-MCFFVMPBSA-N	426.521	0.641	0	40	ICAB	
Cc1nnc2c(N3CCC(NS(=O)(=O)c4ccc(OCC(N)=O)cc4)CC3)nccn12	575615282	CSOKMLZCKCAUPN-UHFFFAOYSA-N	445.505	0.244	0	40	ICAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cn3)c2)CCN1	12521632	DURJEZORDIYNQD-UHFFFAOYSA-N	445.501	0.291	0	40	ICAB	
Nc1nc2c(nc(SCc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	12862693	VYCHUZLMVNHMPS-SDBHATRESA-N	439.881	0.259	0	40	ICAB	biogenic
CCCC1=CC(=O)N[C@@](NCCN[C@@]2(SC)NC(=O)C=C(CCC)N2)(SC)N1	19372377	YFRWPZHUPAKZGS-ROUUACIJSA-N	428.628	0.921	0	40	ICAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCOCC1	19593904	JNODVJRCTVHQGO-GOSISDBHSA-N	428.449	0.354	0	40	ICAB	
CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1CCN(CC(N)=O)CC1	32908376	HGGHQJQFKGYDPJ-KRWDZBQOSA-N	430.958	0.709	0	40	ICAB	
O=C(Cn1cccc(S(=O)(=O)N2CCOCC2)c1=O)NCc1ccccc1Cl	49409371	QEQWZYZGITUWHY-UHFFFAOYSA-N	425.894	0.839	0	40	ICAB	
CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)Nc1ccc3c(c1)OCCCO3)C[C@@H]2O	257330202	XNISQJDNDFVXGL-ICSRJNTNSA-N	439.534	0.647	0	40	ICAB	
Cn1cc(N2CC[C@@H](NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)C2=O)cn1	605096151	HRVPZTYTWVSGPD-HUUCEWRRSA-N	437.547	0.947	0	40	ICAB	
CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9715259	KHSSKVTYFNTBKJ-UHFFFAOYSA-N	440.522	0.009	0	40	ICAB	
C[C@@H]1Cc2cc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)ccc2N1S(C)(=O)=O	14116405	YGQCCUGJRZMJTN-PBHICJAKSA-N	441.575	0.342	0	40	ICAB	
Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccc2)cc1	20465791	NAFPSWLUCSWBKV-CLAROIROSA-N	434.558	0.937	0	40	ICAB	biogenic,in-vitro
CCn1c(CN2CCN(CC(=O)NC3CC3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	22801008	LQMCWWOLQYYMPL-UHFFFAOYSA-N	448.593	0.703	0	40	ICAB	
CC(C)(C)OC(=O)NCCCC(=O)N[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	257250975	JOUSIBGTWKYMSK-CZPYZCIJSA-N	449.512	0.255	0	40	ICAB	
O=C(NC[C@]1(O)COCCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cc[nH]n1	257305413	SPWOZWLKVGCPPB-HXUWFJFHSA-N	428.424	0.572	0	40	ICAB	
C[C@H](O)c1cn(C2CN(C(=O)[C@H]3CN(Cc4nc(O)c5ccccc5n4)CCO3)C2)nn1	1116639897	AYSMNBRWNYZUFM-SCLBCKFNSA-N	439.476	0.265	0	40	ICAB	
COc1ncc(CN2CCO[C@]3(CO[C@H](C(=O)N4CCC[C@H](C(N)=O)C4)C3)C2)cc1C	2056226119	KTIWLCDYEXYZRB-SPEDKVCISA-N	432.521	0.482	0	40	ICAB	
CCOC(=O)/C=c1\s/c(=C\c2cccc3ccccc23)c(=O)n1CC(=O)NCCOC	12791733	XAYFLZOZWQQRDJ-XKIZZEDSSA-N	440.521	0.998	0	40	ICAB	
Cc1cn(CCCCCCOC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O	31895183	UVESXBZNKCZENA-CYBMUJFWSA-N	427.458	0.033	0	40	ICAB	
CC(C)CCN1Cc2c(C(=O)N3CCNC(=O)C3)ncn2-c2ccccc2S1(=O)=O	96266264	VDGFWTHKVDZRMD-UHFFFAOYSA-N	431.518	0.995	0	40	ICAB	
COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@](C)(O)CO)O4	253396741	FAHHHDIOEBPGCF-DAVBRLECSA-N	444.436	0.975	0	40	ICAB	biogenic,in-vitro
CCCOC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	254696245	LAIQJMFQJFADFX-DRRXZNNHSA-N	433.410	0.206	0	40	ICAB	
Cc1nc2ccc(C(=O)N3C[C@H](n4cnc5c(N)ncnc54)[C@@](C)(O)C[C@@H](O)C3)cc2[nH]1	257231078	GFDCUZCNBPRYOE-QTPGKHNVSA-N	436.476	0.792	0	40	ICAB	
CN(C(=O)CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257239872	HREBNIOBZGDVQT-VALFRTSSSA-N	448.495	0.323	0	40	ICAB	
O=C(NCC1CCC(CNC(=O)[C@H](O)C2CCOCC2)CC1)[C@@H](O)C1CCOCC1	531303860	AYZGLEXRKUKQDB-BIUPVWIKSA-N	426.554	0.600	0	40	ICAB	
CCOC(=O)[C@H]1CN(Cc2ccco2)C[C@H]2CN(C(=O)Cc3ccn(C)n3)CCN2C1	585108227	ZYYRHUDIESTCHP-HKUYNNGSSA-N	429.521	0.764	0	40	ICAB	
CCS(=O)(=O)N1CCC[C@H]1C(=O)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C	585274490	YWTNBDZAEBWKQJ-LBPRGKRZSA-N	433.533	0.219	0	40	ICAB	
Cn1cc(C2=NO[C@@H](C(=O)NCCC(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cn1	1543177184	GYYPHUUBVAATKN-LJQANCHMSA-N	428.468	0.907	0	40	ICAB	
CC(C)c1nc(N2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)nc(O)c1F	1888875602	OQQINEGFHFKZMC-UHFFFAOYSA-N	429.518	0.765	0	40	ICAB	
COC(=O)[C@H]1CCCN1C(=O)[C@@H]1[C@@H](NC(=O)NC(C)C)CCN1C(=O)c1cccn1C	3839090	XBCIQYVXGLAOPG-UAGQMJEPSA-N	433.509	0.480	0	40	ICAB	biogenic,in-vitro
CNC(=S)N1N/C(=C2/C(=O)NC(=O)N(CCCOC)C2=O)C[C@H]1c1ccc(OC)cc1	9171454	YEDNHUQGURUSIF-RIBQPWQFSA-N	447.517	0.820	0	40	ICAB	
CCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCc1ccccc1	12137539	RLOHUTKKQLQPKD-MRXNPFEDSA-N	449.529	0.707	0	40	ICAB	
Cn1cc([C@@H](C(=O)O)N2CCN(CC(=O)N3CCOCC3)CC2)c2cc(C(=O)O)ccc21	36359136	FVOCTOKOZNADKD-FQEVSTJZSA-N	444.488	0.479	0	40	ICAB	
NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3)c2=O)cc1	36646201	HSMZMCYPSZLTCY-UHFFFAOYSA-N	439.457	0.322	0	40	ICAB	
CNS(=O)(=O)c1ccc(CCC(=O)N2CC[C@H](c3cc(=O)[nH]c(N(C)C)n3)C2)cc1	72395228	YQYAYRZPLKQCFJ-HNNXBMFYSA-N	433.534	0.693	0	40	ICAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)c1	224333674	QKGOORIQWZIAJU-UHFFFAOYSA-N	449.533	0.841	0	40	ICAB	
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3nnn(-c4ccccc4)c3C)[C@H]2O)CC1	257200549	ADTHUIWMCGEGQE-SFHLNBCPSA-N	426.521	0.752	0	40	ICAB	
COc1cc([C@@H](CC(=O)NCCS(N)(=O)=O)c2oc(C)cc(=O)c2O)ccc1O	524730429	IXMGEPKMSROZIN-GFCCVEGCSA-N	426.447	0.295	0	40	ICAB	biogenic
COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1	4119221	NAKOIQBLVAGKDH-AWEZNQCLSA-N	436.490	0.097	0	40	ICAB	
Cc1cccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	15967850	NUGIMNVLSBFQCM-BKJGLDIHSA-N	432.480	0.834	0	40	ICAB	biogenic
Cc1nc(N)c(C(=O)N2CCC[C@H](Cn3cc(C(=O)N4CCOCC4)nn3)C2)nc1C	19555221	AWBPBFWJRRMPQZ-HNNXBMFYSA-N	428.497	0.292	0	40	ICAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(CCOCCO)CC1)cn2CC(=O)O	36360854	AMKXIGYGPUGOPG-FQEVSTJZSA-N	435.477	0.487	0	40	ICAB	
CCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NCCn2nc4c(C)cc5ccccc5n4c2=O)[C@@H]3C1=O	36718946	ORSZAVQVDTUTDS-NRAIQUKZSA-N	447.495	0.876	0	40	ICAB	
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2	72327997	OTQMMLRWYGRTPG-JZKQVHKSSA-N	434.518	0.243	0	40	ICAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCCOC)cc2)CC1	408612863	ZHRQVKRYNPMEFL-UHFFFAOYSA-N	429.495	0.291	0	40	ICAB	
Cc1c(C)[n+]([O-])c([C@@H](c2cccc(OC(F)F)c2)C2C(=O)NC(=O)NC2=O)n1CCO	524732884	WUAPGWACWOIVQF-ZDUSSCGKSA-N	438.387	0.446	0	40	ICAB	
COc1ccc(C)cc1S(=O)(=O)N([C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575423238	OSAIYFITFHKPQK-OKILXGFUSA-N	437.561	0.369	0	40	ICAB	
CN(C)C(=O)CN1[C@@H]2CN(C(=O)Nc3ccc(F)cc3F)C[C@@H]2OCCS1(=O)=O	1534645921	UTPUGVSRZCQHJU-CABCVRRESA-N	432.449	0.300	0	40	ICAB	
O[C@H]1[C@H](O)[C@H](O)CO[C@]1(O)CNCCc1c[nH]c2ccc(OCc3ccccc3)cc12	5567542	XFWFNYDQKQTQMO-BXXSPATCSA-N	428.485	0.681	0	40	ICAB	
COc1ccc([C@H](CNC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)N2CCOCC2)cc1	12984231	HDPIJYMCSZPNDX-IBGZPJMESA-N	446.529	0.682	0	40	ICAB	
O=C(NCCO)c1sc2ccccc2c1[C@H]1CN(C(=O)CN2CCOCC2)CCO1	19697647	PHGOMLKLKAXVSK-MRXNPFEDSA-N	433.530	0.856	0	40	ICAB	
CN1CCC(N2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccnc2)N3C)CC1	22921038	SLCHAWJQGTWCRY-VWPQPMDRSA-N	428.581	0.445	0	40	ICAB	biogenic,in-vitro
NC(=O)c1nn(CC(=O)NCc2ccccc2CN2CCOCC2)c(=O)c2ccccc12	23989919	VRTSEEAVLJFKEH-UHFFFAOYSA-N	435.484	0.644	0	40	ICAB	
CC1CCN(CCNC(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1	72326240	CZCBWZIEQIYXIH-JOCHJYFZSA-N	428.537	0.794	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1cccc(O)c1	2332242099	GHKKOYBZUWXLPN-LNLFQRSKSA-N	447.536	0.016	0	40	ICAB	
C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)C[C@@H](C)O1	12469871	SSOMQUBUEDPIBI-GASCZTMLSA-N	425.489	0.926	0	40	ICAB	
CC1CCN(CC(=O)NCCc2nc(N3CCOCC3)ncc2C(=O)N2CCCC2)CC1	19697757	SCXDWYWUIORPMT-UHFFFAOYSA-N	444.580	0.940	0	40	ICAB	
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(-n2cncn2)nc1	40107036	OBESPLNTMCPDLZ-UHFFFAOYSA-N	429.458	0.914	0	40	ICAB	
CCCS(=O)(=O)N1CCN(CCNS(=O)(=O)c2ccc(OC)c(OC)c2)CC1	72243067	RNAWMAYALZXULJ-UHFFFAOYSA-N	435.568	0.340	0	40	ICAB	
O=S1(=O)NC[C@H](O)CNC[C@@]2(COc3cc(-c4ccccc4)ccc31)C[C@H](O)[C@H](O)C2	108318172	HMMLBELZCYXXQV-IWQHBPENSA-N	448.541	0.477	0	40	ICAB	
O=C(CCCC(=O)N1CCO[C@H](Cn2cccn2)C1)N1CCO[C@H](Cn2cccn2)C1	522031858	PDAJDLUEOXBHNH-OALUTQOASA-N	430.509	0.405	0	40	ICAB	
Cn1nccc1CN1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCOCc2ccccc21	2037972616	HPHKHCLBKCHQEQ-GXRSIYKFSA-N	435.521	0.197	0	40	ICAB	
Cc1c(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCOc3cccc2c3)cnn1C	2037972669	WPXZALXMNJMOIO-GXRSIYKFSA-N	435.521	0.368	0	40	ICAB	
CC(C)(C)c1nnc2sc(SCC(=O)NCCN3C(=O)CSC3=O)nn2c1=O	3386325	XIENDCVXOSITHF-UHFFFAOYSA-N	442.548	0.747	0	40	ICAB	
CC(C)[C@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12)C(=O)N[C@@H](C)C(=O)O	8817420	DRZJBMUBFNUJCT-NDUFJKEYSA-N	444.481	0.113	0	40	ICAB	biogenic
Cn1c(=O)n(CCCO)c(=O)c2c1nc1n2CC(c2ccc(Cl)cc2)=NN1CCCO	9292045	FORZEKKJEYDWEH-UHFFFAOYSA-N	446.895	0.539	0	40	ICAB	
C[C@H]1CCc2c(sc3ncn4c(=O)n(CC(=O)N5CCC(C(N)=O)CC5)nc4c23)C1	12132246	SSUBTNFAHRYEBA-NSHDSACASA-N	428.518	0.954	0	40	ICAB	
O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)NC1CC1	12321093	ZPGVMJZXLRSHNT-GFCCVEGCSA-N	437.547	0.877	0	40	ICAB	
O=C1N[C@H]2OCCC[C@H]2[C@H](C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)N1	257295687	QZLQIAZGJQPJCE-JQFCIGGWSA-N	435.506	0.691	0	40	ICAB	
CCOC(=O)CN1C(=O)[C@@]2(C(C(=O)OC)=C(C)OC(N)=C2C(=O)OC)c2ccccc21	1321810	LISFLLKRORPXDA-OAQYLSRUSA-N	430.413	0.655	0	40	ICAB	biogenic
CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c1c(=O)n(C)c(=O)n2C	6198421	QBPWVTKIUKGYJQ-UHFFFAOYSA-N	431.474	0.956	0	40	ICAB	
Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O	8775029	UJYHWXGDSCOFRI-UHFFFAOYSA-N	430.896	0.837	0	40	ICAB	
Cc1cccc(C)c1OCCOC(=O)CNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1	9335738	YMQLDGOPNRBAMY-UHFFFAOYSA-N	442.515	0.851	0	40	ICAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCC(C)C)cc1OC	9577244	IUSNEOOIXMSKII-QGZVFWFLSA-N	443.522	0.329	0	40	ICAB	
Cn1c(N)c(C(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c(=O)n(C)c1=O	16167676	PUKWYHSTPBLWHF-UHFFFAOYSA-N	443.456	0.675	0	40	ICAB	
CCN(CC)CC(=O)N1CCC[C@H](N2C(=O)NC3(CCN(C(=O)C(C)C)CC3)C2=O)C1	19699591	JYFFIASDJMFDOE-KRWDZBQOSA-N	435.569	0.888	0	40	ICAB	
Cc1cccc(NC(=O)CN2CCN(CN3C(=O)NC4(CCN(C)CC4)C3=O)CC2)c1C	22932286	LWAOWZPWTDLQGM-UHFFFAOYSA-N	442.564	0.833	0	40	ICAB	
C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)C2=NN(c3ccccc3)C(=O)CN2)CC1	33013375	NQAFSKAMKOOMDV-KRWDZBQOSA-N	426.521	0.482	0	40	ICAB	
COC(=O)c1cnc(N[C@@H](C)CN2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1	48303130	CLFREURQCPVGAP-AWEZNQCLSA-N	428.511	0.022	0	40	ICAB	
Cc1cc(N2CCC(NC(=O)CN3CCN(C(=O)OC(C)(C)C)CC3=O)CC2)ncn1	79046330	CVRYKXNXRPOWEG-UHFFFAOYSA-N	432.525	0.949	0	40	ICAB	
CCCn1c(N)c(C(=O)CN2CCN(Cc3ccc(OCC)cc3)CC2)c(=O)n(C)c1=O	96887449	PBMZLEYIYUDIAW-UHFFFAOYSA-N	443.548	0.938	0	40	ICAB	
O=C1CN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)CCN1c1ncc(F)cn1	1565523669	XASZQTXQDQOADY-UHFFFAOYSA-N	433.421	0.307	0	40	ICAB	
O=c1c(-c2ccc(O)cc2)coc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12	4217378	RIQBSCOBOICSFR-OACYRQNASA-N	432.381	0.050	0	40	ICAB	biogenic,in-vitro
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@]2(C)CCS(=O)(=O)C2)c1	9222525	DQCZRUNXZVUKNA-GOSISDBHSA-N	445.563	0.081	0	40	ICAB	
COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1	12080779	HPLHGILQYMOWLP-LJQANCHMSA-N	447.513	0.783	0	40	ICAB	
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c12	13424715	KMOUJOKENFFTPU-LELZANKISA-N	432.381	0.050	0	40	ICAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1	14234797	DJWDHFFEXYQVMO-UHFFFAOYSA-N	429.926	0.812	0	40	ICAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1C(N)=O	14251797	UBKVIUKKMWBERS-UHFFFAOYSA-N	448.501	0.570	0	40	ICAB	
CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1	20354952	MZERKCCKCLOKIF-UHFFFAOYSA-N	440.504	0.940	0	40	ICAB	
COc1cc2c(cc1OC)CN(C(=O)C1=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC1)CC2	46556516	SGLISDDGMUFBTD-HNNXBMFYSA-N	435.502	0.754	0	40	ICAB	
C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1	89478717	DXZXBEFWPCTDPG-WRWLIDTKSA-N	448.589	0.857	0	40	ICAB	
CS(=O)(=O)N1CCC(C(=O)NCCn2nc(-c3ccccc3)n(C3CC3)c2=O)CC1	585200199	UHHOEPNXCHGUMB-UHFFFAOYSA-N	433.534	0.835	0	40	ICAB	
C[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	2008803	SOSLMHZOJATCCP-QBWVUYDZSA-N	432.381	0.783	0	40	ICAB	biogenic,in-vitro
Cc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2ccc(Cl)cc2)n1	12231801	HQHYFDJKMAOJMY-UHFFFAOYSA-N	441.879	0.886	0	40	ICAB	
COc1ccc(NC(=O)C2CCN(C(C)=O)CC2)cc1S(=O)(=O)N1CCOCC1	12685895	YGAHDCLNZFPTLV-UHFFFAOYSA-N	425.507	0.913	0	40	ICAB	
COCCNC(=O)CNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1	22697035	WFZYRHASDSEKGY-UHFFFAOYSA-N	447.513	0.860	0	40	ICAB	
CCOC(=O)CNC(=O)[C@H]1COCCN1CC(=O)Nc1sccc1C(=O)OCC	95996033	YMUQUTJDMJOAFE-CYBMUJFWSA-N	427.479	0.243	0	40	ICAB	
COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1ncccc1C	2332242183	OUPISFSIDKRBAJ-LNLFQRSKSA-N	446.552	0.014	0	40	ICAB	
COc1ccccc1NC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2	2332243268	WNUYIDMIHPUOLU-HNNXBMFYSA-N	425.507	0.427	0	40	ICAB	
Cc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1C	2645279	DSTOGZZLIUZQCI-UHFFFAOYSA-N	439.559	0.978	0	40	ICAB	
CN1C(=O)C([C@@H]2c3cc4ccccc4nc3Oc3c2c(=O)n(C)c(=O)n3C)C(=O)N(C)C1=O	9409628	YMJXDPSQLDCULQ-ZDUSSCGKSA-N	449.423	0.536	0	40	ICAB	
CN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1	13865639	MWINOVAFIYNYGA-ZDUSSCGKSA-N	433.515	0.846	0	40	ICAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)NC3(CCCCC3)C2=O)CC1	23701452	NPCKQIGDNGRAHL-UHFFFAOYSA-N	425.511	0.810	0	40	ICAB	
C[C@@H](NC(=O)c1ccco1)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	32717317	JWVLZDNWUILLIX-OAHLLOKOSA-N	435.506	0.061	0	40	ICAB	
Cn1ncc(C(=O)NCC(O)CNC(=O)c2cnn(C)c2-n2cccc2)c1-n1cccc1	95993364	ZARNVEPMTVIYTE-UHFFFAOYSA-N	436.476	0.256	0	40	ICAB	
CNC(=O)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(OC)c(OC)c2OC)CC1	96377083	HBGATNFJWFGLFZ-UHFFFAOYSA-N	442.534	0.797	0	40	ICAB	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	256678032	IMTFOTCIQPKKSP-LIBKGXAOSA-N	427.801	0.386	0	40	ICAB	
CC(C)(C)OC(=O)NCCCCC(=O)N[C@@H]1CC[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O	257339462	ZBVQEYXZBIWSPU-BQGCOEIASA-N	440.497	0.185	0	40	ICAB	
COc1cc(OC)cc(-c2nc(S/C(=C/C3C(=O)NC(=O)NC3=O)C(=O)O)n[nH]2)c1	408632186	HVHDKGWMKBHING-IZZDOVSWSA-N	433.402	0.532	0	40	ICAB	
CCc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5c(C)nn(C)c5C)C[C@H]4C3)nn12	1888922049	COHKLDVYTNZOIU-GASCZTMLSA-N	430.538	0.794	0	40	ICAB	
CCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5c(C)nn(C)c5C)C[C@@H]4C3)ncnc21	1888922059	IROHTLHLEFGGPO-GJZGRUSLSA-N	430.538	0.953	0	40	ICAB	
COc1ccccc1CC(=O)NC[C@H]1OC[C@@H](n2ccc(O)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21	2037977841	ONLRMHSDNRZVGC-BXIUTXANSA-N	445.472	0.776	0	40	ICAB	
CCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1	6195049	YQOVMOJFAVHUKL-CHWSQXEVSA-N	448.501	0.907	0	40	ICAB	
COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	13068795	AJWVCDMIFQUZHM-LBPRGKRZSA-N	427.504	0.900	0	40	ICAB	
COc1ccc2c(c1)C(=O)N[C@@]1(CC2)CN(C(=O)[C@@H]2CC(=O)N(C)C2)C[C@@H]1C(=O)N(C)C	19587125	ULMIPXSJXSBABQ-YLEKAMJDSA-N	442.516	0.135	0	40	ICAB	
O=C(Nc1nc(CC(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)cs1)C1CC1	23102685	YNQYJVHOGJXTLP-UHFFFAOYSA-N	427.552	0.519	0	40	ICAB	
O=C(CSC[C@@H](O)[C@@H](O)CSCC(=O)NCc1ccco1)NCc1ccco1	40546073	AGPXQXUAWJEWPK-IYBDPMFKSA-N	428.532	0.993	0	40	ICAB	
COc1ccc([C@@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2O)cc1OCC(N)=O	96114936	IHSUMBQINYOSOB-OAHLLOKOSA-N	446.456	0.907	0	40	ICAB	biogenic
NC(=O)[C@@H]1CCCN(C(=O)[C@H]2C[C@]3(CO2)CN(Cc2ncc(C(F)(F)F)[nH]2)CCO3)C1	2056226219	NFPJXLFSLAKOJQ-SNUQEOBHSA-N	445.442	0.512	0	40	ICAB