smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CSS[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	26574772	MADKCHBYCNOVES-BUJSFMDZSA-N	305.381	-0.544	50	1	DBGF	
OC[C@H]1O[C@H](n2cnc3c2NC=NC[C@H]3O)[C@@H](Cl)[C@@H]1O	31795223	JYWSHPMZFVPRRF-RZBPYSQRSA-N	302.718	-0.772	50	1	DBGF	
CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H](CO)O1	5701305	YQYBWJPESSJLTK-KZVJFYERSA-N	311.722	-0.599	50	1	DBGF	biogenic
Cc1ccn(CC(=O)NN/C=C2\C=C([N+](=O)[O-])C=CC2=O)n1	13126318	UTMQTFVZFDEZBC-JXMROGBWSA-N	303.278	-0.004	50	3	DBGF	
Cc1cn([C@@H]2C[C@H](Br)[C@H](CO)O2)c(=O)[nH]c1=O	40641054	VSYTWOCFTNWUQF-FXQIFTODSA-N	305.128	-0.112	50	1	DBGF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)COO	238757843	HZAVOAORPIGCLP-YWDFAVMRSA-N	312.318	-0.377	50	1	DBGF	
CCOC(=O)NNC(=O)CN1NC(=O)[C@H]2CCCC[C@H]2C1=O	618014589	HHXDMOLFXZHLGP-DTWKUNHWSA-N	312.326	-0.557	50	1	DBGF	
C=CCNC(=S)NNC(=O)CC1=N[C@@H]2CCCC[C@@H]2NC1=O	103272636	BZCWVPYKZKCVRM-ZJUUUORDSA-N	323.422	-0.060	50	1	DBGF	
OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](Cl)[C@H]1O	238773143	JYWSHPMZFVPRRF-NHJAHIAPSA-N	302.718	-0.963	50	1	DBGF	
CCCC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O	27104732	KYHJDYRFOQZONL-UHFFFAOYSA-N	320.820	-0.010	50	1	DBGF	
Cc1n[nH]cc1CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1	1857597020	HNZXVQLVWPFDKZ-AAEUAGOBSA-N	310.163	-0.815	50	1	DBGF	
N#C/C=C/c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	49020862	GFOHSQLVVGXARI-MGJLDFOVSA-N	317.305	-0.838	50	1	DBGF	
[N-]=[N+]=N[C@@H]1[C@@H](Cl)C(=O)NC(=O)N1[C@H]1C[C@H](O)[C@@H](CO)O1	5850912	VYMPYTLUKYXYBC-CJZRUXIPSA-N	305.678	-0.750	50	1	DBGF	
Cc1cn([C@@H]2C[C@@H](Br)[C@@H](CO)O2)c(=O)[nH]c1=O	28263042	VSYTWOCFTNWUQF-PRJMDXOYSA-N	305.128	-0.112	50	1	DBGF	
C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O	3919171	KRFMHFYIOFASQM-QXCXTELSSA-N	302.135	-0.359	50	1	DBGF	
CCC[C@H]1C2=C(C/C(=C/CO)[C@@H](O)CC(=O)[C@H]1O)C(=O)OC2=O	44358439	FMHLIRLQGDVDNM-GAOFOFDZSA-N	324.329	-0.214	50	1	DBGF	
O=C1CN(C[C@@H]2NC(=O)[C@@H]3C[C@@H](Cl)CC[C@H]3N2)CCN1	618014218	JSEAKRUHTDVRBH-ZDCRXTMVSA-N	300.790	-0.760	50	1	DBGF	
CCOC(=O)N/N=C1\c2ccccc2[C@]2(O)N=C(O)N[C@]12O	6891826	YEXMNGVOQBFVLW-OEYQNCTESA-N	306.278	-0.499	50	1	DBGF	
CCOC(=O)N/N=C1\c2ccccc2[C@@]2(O)N=C(O)N[C@@]12O	33538502	YEXMNGVOQBFVLW-PQQGUCMVSA-N	306.278	-0.499	50	1	DBGF	
Cc1c(C(=O)N/N=C/c2ccc3no[n+]([O-])c3c2)no[n+]1[O-]	73310101	TUVCEGXZUUIOHJ-LFYBBSHMSA-N	304.222	-0.845	50	1	DBGF	
[N-]=[N+]=N[C@H]1[C@H](Cl)C(=O)NC(=O)N1[C@H]1C[C@H](O)[C@@H](CO)O1	5850923	VYMPYTLUKYXYBC-CXNFULCWSA-N	305.678	-0.750	50	1	DBGF	
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1Cl	27328020	VDDCABUBVCCVDW-AOTGGKNNSA-N	303.681	-0.594	50	1	DBGF	
C[C@@H]1N[C@H](C(=O)NNC(=O)CN)Cc2c1[nH]c1ccccc21	72108777	QNAQRCSYMIIGSH-UFBFGSQYSA-N	301.350	-0.151	50	1	DBGF	
O=C1c2cc(F)ccc2-n2c1nc1ccc(B(O)O)cc1c2=O	1911576780	LFPCCUGOPWWQQV-UHFFFAOYSA-N	310.049	-0.251	50	1	DBGF	
COc1ccc(B(O)O)cc1[C@@H]1c2c(cnn2C)CCN1C	963956826	ZLINVRBNQSEKGJ-OAHLLOKOSA-N	301.155	-0.314	50	1	DBGF	
O=C1NC(=O)C(NN2C(=O)[C@H](Cl)[C@H]2c2ccccc2)C(=O)N1	103200836	FLRZGHVADGJKMI-VXNVDRBHSA-N	322.708	-0.584	50	1	DBGF	
CN[C@@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2[C@H]1F	1911583872	IFKCUJGGILAAIM-KXTOZSSYSA-N	302.155	-0.396	50	1	DBGF	
N[C@@]1(C(=O)O)CN(C[C@@H]2CCCCN2)C[C@@H]1CCCB(O)O	200588145	XALRSRWVBVPEPE-OBJOEFQTSA-N	313.207	-0.905	50	1	DBGF	
C=C1NN=C2N(C1=O)C(C(=O)NN)=NN2c1ccc(F)cc1	957654217	NOYXPGJZLSTHQG-UHFFFAOYSA-N	303.257	-0.834	50	1	DBGF	
Nc1nc2ncn(CCNC(=O)CBr)c2c(=O)[nH]1	27188547	UOYMZCHNSXHPEP-UHFFFAOYSA-N	315.131	-0.787	50	1	DBGF	
COc1ccc(N2CCn3c2nnc(C(=O)NN)c3=O)cc1	40863841	PQQWSSPPWDJIIP-UHFFFAOYSA-N	302.294	-0.598	50	1	DBGF	
O=C1C=C/C(=C\NNC(=O)CNC(=O)c2ccncc2)C(O)=C1	13119300	BKJOCWJKBNLLDI-DHZHZOJOSA-N	314.301	-0.103	50	3	DBGF	
N[C@@]1(C(=O)O)CN(Cc2ccccn2)C[C@@H]1CCCB(O)O	200589442	NGRUOZFVXJXVRZ-FZMZJTMJSA-N	307.159	-0.452	50	1	DBGF	
CCOC(=O)N[C@H]1C(C#N)=C2CCCN2[C@@]1(O)N1CCOCC1	169306024	KFPDOZBXLSRSRW-ZFWWWQNUSA-N	322.365	-0.034	50	1	DBGF	
COC(=O)[C@H](CS(=O)(=O)CCCCN=C=S)NC(C)=O	1857590027	FCJCGPWSAZIYCG-JTQLQIEISA-N	322.408	-0.038	50	1	DBGF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)S2)cc1CCCl	38145283	MIUSDJNJAXYSMS-VGMNWLOBSA-N	306.771	-0.325	50	1	DBGF	
O=C1NC(=O)C(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1	103237742	JUNQLTVRTABCQK-WLRTZDKTSA-N	319.233	-0.707	50	1	DBGF	
Nc1nc(F)nc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1Cl	27328023	VDDCABUBVCCVDW-SUNGNLGOSA-N	303.681	-0.594	50	1	DBGF	
Nc1nnc(CC(=O)NN/C=C2\C=C([N+](=O)[O-])C=CC2=O)s1	13122542	PBSPCFQPMWXVTB-AATRIKPKSA-N	322.306	-0.533	50	3	DBGF	
NNC(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1	587970792	NFFSLEBFAHSOJF-PSVAKVPMSA-N	304.262	-0.335	50	1	DBGF	
O=C(CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)N1CCC[C@H]1B(O)O	169954411	NFCUDZZBVHLQSU-SZOBRSDKSA-N	322.214	-0.337	50	1	DBGF	
CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O	170184706	QWMROLCIGVLHNY-STQMWFEESA-N	319.170	-0.161	50	1	DBGF	
C[C@@H](NC(=O)c1ccncc1F)C(=O)N1CCC[C@H]1B(O)O	170184749	ODUXGFPXUMBHHE-KCJUWKMLSA-N	309.106	-0.658	50	1	DBGF	
O=C(OCCCl)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	16918387	OPZOUDUNAZXSTL-RNJXMRFFSA-N	322.676	-0.894	50	1	DBGF	
Cn1c(=O)c2c(nc3n2CC(=O)N3CCCCl)n(C)c1=O	13219015	BUPGZCJAQUYSRC-UHFFFAOYSA-N	311.729	-0.591	50	1	DBGF	
OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@@H]3O)[C@@H](Cl)[C@@H]1O	5479405	JYWSHPMZFVPRRF-FNDGILDSSA-N	302.718	-0.963	50	1	DBGF	biogenic
NNC(=O)c1nc(CS(=O)(=O)c2ccc(F)cc2)no1	957654229	UWGGKNHUNUPHMF-UHFFFAOYSA-N	300.271	-0.214	50	1	DBGF	
CO[C@@H]1C[C@H](O)[C@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1	253704642	PQKADEVKMDBNDD-KZVJFYERSA-N	311.722	-0.599	50	1	DBGF	
COC(=O)[C@@H](CS(=O)(=O)CCCCN=C=S)NC(C)=O	1857590028	FCJCGPWSAZIYCG-SNVBAGLBSA-N	322.408	-0.038	50	1	DBGF	
CN[C@@H]1C[C@H]2[C@H](CCCB(O)O)[C@](N)(C(=O)O)C[C@H]2[C@@H]1F	1911571379	MGCHZOBLCXFANK-JYMMUIJESA-N	302.155	-0.396	50	1	DBGF	
Nc1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)C2(F)F)c(=O)n1	299864452	RGUDFQSJOFAHMG-ZXFLCMHBSA-N	311.672	-0.680	50	1	DBGF	
OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@H]3O)[C@@H](Cl)[C@@H]1O	5544991	JYWSHPMZFVPRRF-KENRYSMISA-N	302.718	-0.963	50	1	DBGF	
O=C1NC(=O)C(NN2C(=O)[C@@H](Cl)[C@H]2c2ccccc2)C(=O)N1	103200830	FLRZGHVADGJKMI-IONNQARKSA-N	322.708	-0.584	50	1	DBGF	
OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@H]3O)[C@H](Cl)[C@H]1O	254216558	JYWSHPMZFVPRRF-HYVHXENYSA-N	302.718	-0.963	50	1	DBGF	
CCOC(=O)NNC(=O)[C@@H]1CC[C@@H]2C(=O)N[C@H](S)N[C@@H]2C1	618015770	MYDBWLMITJKMFP-FBSDJGSXSA-N	316.383	-0.519	50	1	DBGF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)[C@H]1CCCNC1=O	13122049	RWKJBDBEWHFDAP-JARNTUPDSA-N	306.278	-0.683	50	3	DBGF	
Cc1cn([C@H]2C[C@@H]3[C@@H](CO[C@@H](CCl)N3O)O2)c(=O)[nH]c1=O	5922496	VRJKMOCUAGPFBC-KYXWUPHJSA-N	317.729	-0.213	50	1	DBGF	
C=C1NN=C2N(C1=O)C(C(=O)NN)=NN2c1cccc(OC)c1	957743253	MZAUAUFZJOSHQV-UHFFFAOYSA-N	315.293	-0.965	50	1	DBGF	
Cc1ccc2[nH]c(=O)c(/C=N/NC(=O)CS(N)(=O)=O)cc2c1	95593809	UKYDAHXJSBPKFV-GIDUJCDVSA-N	322.346	-0.425	50	1	DBGF	
Nc1nnc(CC(=O)N/N=C/[c-]2cc([N+](=O)[O-])ccc2=O)s1	169693959	ZEOYPIRZRBNTSU-WLRTZDKTSA-N	321.298	-0.200	50	1	DBGF	
C/C(NNC(=O)c1ccncc1)=c1/cc2c(oc1=O)=CC(=O)C=C2	13126381	BTDFOCUYFRJJHT-GXDHUFHOSA-N	323.308	-0.526	50	3	DBGF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)S2)cc1CCCl	27877026	MIUSDJNJAXYSMS-CIUDSAMLSA-N	306.771	-0.325	50	1	DBGF	
O=C(O)Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O	27196123	PNQHMUVIGKOMFK-UHFFFAOYSA-N	310.137	-0.095	50	1	DBGF	
COC[C@@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O	170183265	XJYPAZFFTBQGGV-GXTWGEPZSA-N	316.207	-0.088	50	1	DBGF	
CCOC(=O)N[C@@H]1C(C#N)=C2CCCN2[C@]1(O)N1CCOCC1	103210931	KFPDOZBXLSRSRW-UKRRQHHQSA-N	322.365	-0.034	50	1	DBGF	
CS(=O)(=O)c1ccc(NNC(=O)CC[C@H](N)C(=O)O)cc1	1857753176	DBSWBEUMVWNHRJ-JTQLQIEISA-N	315.351	-0.275	50	1	DBGF	
CSS[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	26574770	MADKCHBYCNOVES-RSWFSCQZSA-N	305.381	-0.544	50	1	DBGF	
O=C(O)c1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)cc1	169879942	MFXIOQADMLRRPJ-UHFFFAOYSA-N	321.119	-0.135	50	1	DBGF	
O=C1C(Cl)=C(n2ccc(=O)[nH]c2=O)C2(OCCO2)[C@@H]1Cl	82052849	XVNQYAIDSIQICQ-MRVPVSSYSA-N	319.100	-0.123	50	1	DBGF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)C1OO1)C(=O)NCC(N)=O	43379740	PZQPTAKJAAPSBI-KOLCDFICSA-N	321.333	-0.761	50	1	DBGF	
N[C@](CCCCB(O)O)(CCN1CCSCC1)C(=O)O	170183280	RYZGCZUZBRSTTJ-GFCCVEGCSA-N	304.221	-0.150	50	1	DBGF	
CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(=O)O	206367263	XUSDRKPOXSYXRQ-CQSZACIVSA-N	317.215	-0.009	50	1	DBGF	in-vitro
O=C1C=C/C(=C\NNC(=O)CNC(=O)c2cccnc2)C(O)=C1	12475206	CQZVDLDCLOUDNX-CSKARUKUSA-N	314.301	-0.103	50	3	DBGF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Br)c(=O)nc1N	29341807	AGBJABCPGPDVFP-JVZYCSMKSA-N	320.143	-0.852	50	1	DBGF	
Cc1ccc(S(=O)(=O)NNC(=O)[C@@H](N)Cc2c[nH]cn2)cc1	40914811	AGIHKXVHPXVEAO-LBPRGKRZSA-N	323.378	-0.402	50	1	DBGF	
N#CSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	48998406	KBXWQMGHKAWSLD-FCKMSMMTSA-N	308.323	-0.758	50	1	DBGF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1Cl	27417002	CLIPIWPZUFNPTN-AOTGGKNNSA-N	320.136	-0.080	50	1	DBGF	
N#C[C@H](O[C@@H]1O[C@H](OO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	2356328875	KNDPSAIVRFVRBF-DVWMECQTSA-N	313.262	-0.772	50	1	DBGF	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NN)cc1	5923123	ALCNWTPUCAEWFD-JTQLQIEISA-N	313.335	-0.635	50	1	DBGF	
O=C(CBr)NCCn1cnc2ncnc-2c1O	100762376	KMCQXHDLVODIAQ-UHFFFAOYSA-N	300.116	-0.005	50	1	DBGF	
N#C[C@H](O[C@@H]1O[C@H](OO)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1	2356328876	KNDPSAIVRFVRBF-LSUSWQKBSA-N	313.262	-0.772	50	1	DBGF	
CO[C@@H](CCl)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	6483163	MZWWNHSSKMZZFV-AXTSPUMRSA-N	320.729	-0.896	50	1	DBGF	
Cc1cn([C@@H]2C[C@H](Br)[C@@H](CO)O2)c(=O)[nH]c1=O	28263054	VSYTWOCFTNWUQF-RNJXMRFFSA-N	305.128	-0.112	50	1	DBGF	
C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)/C(=C/C(=O)O)[C@H]2S1(=O)=O	29570152	XEATZKQYJXXWGE-KVWMQBCBSA-N	323.710	-0.955	50	1	DBGF	
Cc1c(O)c(/C=N/NC(=O)c2cc[n+](C)cc2)c(CO)c[n+]1C	13556313	HETPDQQXPJMFOI-UHFFFAOYSA-P	316.361	-0.394	50	1	DBGF	
CC1(CC(=O)N/N=C/[c-]2cc([N+](=O)[O-])c(=O)cc2O)OCCO1	169691944	AOCGEALPHHIBCW-VGOFMYFVSA-N	324.269	-0.017	50	1	DBGF	
CC1(C)O[C@H]2[C@H](O)[C@@H](Cl)CO[C@@]2(COS(N)(=O)=O)O1	3807954	BXSMREHETXIJGH-XQXXSGGOSA-N	317.747	-0.947	50	1	DBGF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)S2)cc1CCCl	169373223	MIUSDJNJAXYSMS-IWSPIJDZSA-N	306.771	-0.325	50	1	DBGF	
N[C@](CCCCB(O)O)(CCN1CC[C@@H](CO)C1)C(=O)O	170183268	OWNOGAZKWRDTSE-DGCLKSJQSA-N	302.180	-0.884	50	1	DBGF	
CN[C@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2[C@H]1F	1911577155	IFKCUJGGILAAIM-PEAMCHOPSA-N	302.155	-0.396	50	1	DBGF	
CSS[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	26575793	JBJDMPIZUGEBEO-RSWFSCQZSA-N	306.365	-0.833	50	1	DBGF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)S2)cc1CCCl	27877019	MIUSDJNJAXYSMS-XHNCKOQMSA-N	306.771	-0.325	50	1	DBGF	
C[C@@H](NC(=O)c1ccnc(F)c1)C(=O)N1CCC[C@H]1B(O)O	170184742	QPBYRXLCFJQYEM-SCZZXKLOSA-N	309.106	-0.658	50	1	DBGF	
CCOC(=O)NNC(=O)[C@@H]1CC[C@@H]2C(=O)N[C@@H](S)N[C@H]2C1	618015772	MYDBWLMITJKMFP-GLLZPBPUSA-N	316.383	-0.519	50	1	DBGF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(/C=C/C=O)c1=O	27079083	CFFCZKKWUJQDFW-ZKEFAPGFSA-N	321.293	-0.053	50	1	DBGF	
OB(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1	1772575344	SSNLOHQENBGYSW-SNAWJCMRSA-N	302.331	-0.130	50	1	DBGF	
NNC(=O)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1	586929389	FOVYIXXAMAOOLR-UHFFFAOYSA-N	320.334	-0.191	50	1	DBGF	
COC(=O)c1ccc(C(=O)NNC(=O)c2nccnc2N)cc1	1857761150	XAXAVGDNTDZWNU-UHFFFAOYSA-N	315.289	-0.080	50	1	DBGF	
[N-]=[N+]=N[C@H](CCl)c1cn(COC(CO)CO)c(=O)[nH]c1=O	27418716	CADZAYUQNRSRCO-MRVPVSSYSA-N	319.705	-0.546	50	1	DBGF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)S2)cc1CCCl	143311300	MIUSDJNJAXYSMS-HLTSFMKQSA-N	306.771	-0.325	50	1	DBGF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](Br)[C@@H](CO)O2)cc1F	49088451	TZAOSPUOPDCJLV-QPPQHZFASA-N	309.091	-0.281	50	1	DBGF	
COc1ccc(C(=O)NNC(=O)CSc2nnnn2C)cc1	421112	KUUSVQRLWRUBQF-UHFFFAOYSA-N	322.350	-0.228	50	3	DBGF	
CN1C(=O)[C@H](/C=N/NC(=O)c2cccnc2)[C@H](N)N(C)C1=O	5822948	RVSMIXRCPDBFHN-DHLFAMMPSA-N	304.310	-0.778	50	1	DBGF	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NN)cc1	1654741	ALCNWTPUCAEWFD-SNVBAGLBSA-N	313.335	-0.635	50	1	DBGF	
CC(C)C[C@H](NC(=O)c1ccc(B(O)O)cc1)C(=O)NCC#N	210045292	JZMHQFVRFVFZKZ-ZDUSSCGKSA-N	317.154	-0.849	50	1	DBGF	
O=C1C(Cl)=C(n2ccc(=O)[nH]c2=O)C2(OCCO2)[C@H]1Cl	82052847	XVNQYAIDSIQICQ-QMMMGPOBSA-N	319.100	-0.123	50	1	DBGF	
COc1ccc([C@@]2(C)c3c(cnn3C)CCN2C)cc1B(O)O	963953988	FKSBLZIUABVLOQ-INIZCTEOSA-N	315.182	-0.140	50	1	DBGF	
COc1ccc([C@@H]2c3c(cnn3C)CCN2C)c(B(O)O)c1	963955004	NMGPQCOOHRCFOI-OAHLLOKOSA-N	301.155	-0.314	50	1	DBGF	
Cc1cn([C@H]2C[C@@H](Br)[C@@H](CO)O2)c(=O)[nH]c1=O	28263048	VSYTWOCFTNWUQF-BWZBUEFSSA-N	305.128	-0.112	50	1	DBGF	
NNC(=O)[C@@H](O)[C@H](O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587873583	IDQBSJDZLUETJU-QWRGUYRKSA-N	322.252	-0.853	50	1	DBGF	
N[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(=O)O	206367211	SCRPJEVETAWLOZ-CYBMUJFWSA-N	303.188	-0.269	50	1	DBGF	in-vitro
O=C(NCCCl)c1ncn2c(=O)n(CCCl)nnc12	1552205	ARGGCNRLHWIBRS-UHFFFAOYSA-N	305.125	-0.507	50	1	DBGF	
Bc1ccc(-c2ccc(B)c(S(=O)(=O)O)c2)cc1SOO	2356710328	ABHSLBUWJJOFMK-UHFFFAOYSA-N	321.981	-0.386	50	1	DBGF	
NS(=O)(=O)CC(=O)N/N=C/c1cc2ccccc2[nH]c1=O	95598035	INPQDNVWFDCQQJ-MKMNVTDBSA-N	308.319	-0.733	50	1	DBGF	
OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@H]3O)[C@H](Cl)[C@@H]1O	5544989	JYWSHPMZFVPRRF-ZQKCAKSSSA-N	302.718	-0.963	50	1	DBGF	
NNC(=O)[C@H](O)[C@H](O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587873582	IDQBSJDZLUETJU-MNOVXSKESA-N	322.252	-0.853	50	1	DBGF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(/C=C/C=O)c1=O	6521428	CFFCZKKWUJQDFW-LZDJJOMISA-N	321.293	-0.053	50	1	DBGF	
CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@H](CO)O1	5760730	YQYBWJPESSJLTK-JBDRJPRFSA-N	311.722	-0.599	50	1	DBGF	biogenic
CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](C/C=C/C=O)[C@H]2S1(=O)=O	25963282	APLLQHCDOOGSFW-PCRAHQCBSA-N	301.320	-0.424	50	1	DBGF	
C[C@]1(CBr)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O	169320468	QULHFCYVOKEPJQ-HAFWLYHUSA-N	312.141	-0.420	50	1	DBGF	
CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O	1857564202	MXZNUGFCDVAXLG-STQMWFEESA-N	319.170	-0.161	50	1	DBGF	
COc1cc(C(=O)N/N=C/c2c[nH]c(=O)[nH]c2=O)ccc1O	13864046	UVTLNJPVDUDGKZ-GIDUJCDVSA-N	304.262	-0.459	50	1	DBGF	
NNC(=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1	587970790	NFFSLEBFAHSOJF-AYMMMOKOSA-N	304.262	-0.335	50	1	DBGF	
CO[C@@H]1C[C@H](O)[C@@H](O)[C@H](CNC(=O)N(CCCl)N=O)O1	253704650	PQKADEVKMDBNDD-XSPKLOCKSA-N	311.722	-0.599	50	1	DBGF	
N=C(N)NCCC[C@H](NC(=O)C1CSSC1)C(=O)O	473170767	RITXHUYDBJGUSD-ZETCQYMHSA-N	306.413	-0.170	50	1	DBGF	
N[C@@](CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O	203703707	UHWQKUOVUQHTSA-ZDUSSCGKSA-N	302.180	-0.742	50	1	DBGF	
CCOC(=O)N/N=C1\c2ccccc2[C@@]2(O)N=C(O)N[C@]12O	6891825	YEXMNGVOQBFVLW-CSBKXELUSA-N	306.278	-0.499	50	1	DBGF	
CN[C@H]1C[C@H]2[C@H](CCCB(O)O)[C@](N)(C(=O)O)C[C@H]2[C@@H]1F	1911571102	MGCHZOBLCXFANK-JXMGNPHCSA-N	302.155	-0.396	50	1	DBGF	
COc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	1911581757	AUIDJPVHINGYCG-IOSLPCCCSA-N	300.702	-0.307	50	1	DBGF	
CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1	170114918	KQLFOHCZQOSLFS-ZDUSSCGKSA-N	321.186	-0.616	50	1	DBGF	
O=C1CN(C[C@@H]2NC(=O)[C@@H]3C[C@H](Cl)CC[C@@H]3N2)CCN1	618014219	JSEAKRUHTDVRBH-ZNSHCXBVSA-N	300.790	-0.760	50	1	DBGF	
O=C(OCCCl)[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	1708958	OPZOUDUNAZXSTL-CSMHCCOUSA-N	322.676	-0.894	50	1	DBGF	
CN(CC(=O)NCc1ccccc1)NC(=O)C[C@@H](N)CCN	473131258	NICYBFAKGYALAM-ZDUSSCGKSA-N	307.398	-0.668	50	1	DBGF	
O=C(OCCCl)[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	16918381	OPZOUDUNAZXSTL-FXQIFTODSA-N	322.676	-0.894	50	1	DBGF	
CO[C@@H]1C[C@H](O)[C@H](O)[C@H](CNC(=O)N(CCCl)N=O)O1	40685706	PQKADEVKMDBNDD-JBDRJPRFSA-N	311.722	-0.599	50	1	DBGF	
COC1=CC=C/C(=C\NNC(=O)C[C@@H]2C(=O)NN=C2C)C1=O	100506931	KFKJWYAUTFJQJA-PCYYEKQGSA-N	304.306	-0.328	50	3	DBGF	
OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@@H]3O)[C@H](Cl)[C@@H]1O	5479403	JYWSHPMZFVPRRF-JIWWRGNQSA-N	302.718	-0.963	50	1	DBGF	biogenic
CN(CC(=O)OCc1ccccc1)NC(=O)C[C@@H](N)CCN	473129465	GWKQITCPZPBUBQ-ZDUSSCGKSA-N	308.382	-0.241	50	1	DBGF	
CC(=O)[C@H](C)N1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1Br	618016140	SKNFVZMEWHXIAC-XKNDKXDVSA-N	319.159	-0.576	50	1	DBGF	
N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	653701718	QZCSMOSTPUEJNZ-OAHLLOKOSA-N	324.300	-0.065	50	1	DBGF	
COC1=C/C(=C/NNC(=O)C(=O)NC[C@@H]2CCCO2)C=CC1=O	13122810	YKIPNAQEFNFBFP-UQSGXBNBSA-N	321.333	-0.545	50	3	DBGF	
COc1ccc(B(O)O)cc1[C@H]1c2c(cnn2C)CCN1C	963956825	ZLINVRBNQSEKGJ-HNNXBMFYSA-N	301.155	-0.314	50	1	DBGF	
N[C@@]1(C(=O)O)CN(Cc2cncs2)C[C@@H]1CCCB(O)O	1857560872	RGWXZLOWCFYEFK-CABZTGNLSA-N	313.188	-0.390	50	1	DBGF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C=C[C@@]3(C)OO)[C@](C)(O)[C@H](O)[C@H](O)[C@@H]12	238775177	RRWOWEMZIKUSIK-QTPCDFNESA-N	312.318	-0.379	50	1	DBGF	
C=CCNC(=S)NNC(=O)CC1=N[C@H]2CCCC[C@@H]2NC1=O	103272637	BZCWVPYKZKCVRM-UWVGGRQHSA-N	323.422	-0.060	50	1	DBGF	
CN(C)S(=O)(=O)CCc1nc2ccc(C(=O)NN)cc2[nH]1	586932273	ZBCIGXWNYGBAMV-UHFFFAOYSA-N	311.367	-0.400	50	1	DBGF	
[N-]=[N+]=N[C@@H]1[C@H](Cl)C(=O)NC(=O)N1[C@H]1C[C@H](O)[C@@H](CO)O1	5850897	VYMPYTLUKYXYBC-XUVCUMPTSA-N	305.678	-0.750	50	1	DBGF	
CO[C@@H]1C[C@H](O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1	26385096	PQKADEVKMDBNDD-UYXSQOIJSA-N	311.722	-0.599	50	1	DBGF	
CCOC(=O)[C@H](C)OC(=O)N(C)NC(=O)[C@H](C)NC(C)=O	169343050	UPTOOMASMCQWPN-YUMQZZPRSA-N	303.315	-0.438	50	1	DBGF	
Cn1c(=O)c2c(=O)cc(NNC(=O)C(C)(C)C)[nH]c2n(C)c1=O	8667240	AWHSLZVQOAGSOW-UHFFFAOYSA-N	321.337	-0.585	50	3	DBGF	
Cc1cn([C@H]2C[C@@H]3[C@@H](CO[C@H](CCl)N3O)O2)c(=O)[nH]c1=O	5922495	VRJKMOCUAGPFBC-ZYUZMQFOSA-N	317.729	-0.213	50	1	DBGF	
CC(=O)[C@H](C)N1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1Br	618016137	SKNFVZMEWHXIAC-OETUGHJDSA-N	319.159	-0.576	50	1	DBGF	
OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@H]3O)[C@@H](Cl)[C@H]1O	254216559	JYWSHPMZFVPRRF-QVKOCXPTSA-N	302.718	-0.963	50	1	DBGF	
O=C(CBr)NCCc1nc2c(O)nc(O)nc2[nH]1	586971069	LPIOHJGWUFPGFW-UHFFFAOYSA-N	316.115	-0.182	50	1	DBGF	
CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(C)C)B(O)O	195264338	BIXQAZNJAFNRJW-KBPBESRZSA-N	321.186	-0.328	50	1	DBGF	
CC(C)C[C@H](NC(=O)c1cccc(B(O)O)c1)C(=O)NCC#N	210045127	ZPEPYPPHRQCHEZ-ZDUSSCGKSA-N	317.154	-0.849	50	1	DBGF	
O=C1NC(=O)C(NN2C(=O)[C@@H](Cl)[C@@H]2c2ccccc2)C(=O)N1	103200834	FLRZGHVADGJKMI-CBAPKCEASA-N	322.708	-0.584	50	1	DBGF	
Nc1nnn(CC(=O)NN/C=C2\C=NN=C2c2ccccc2)n1	13126234	AQVCLIOXZYXWEO-UXBLZVDNSA-N	311.309	-0.751	50	3	DBGF	
O=c1[nH]c(=O)n([C@H]2C[C@H](Br)[C@@H](CO)O2)cc1F	49088450	TZAOSPUOPDCJLV-UBKIQSJTSA-N	309.091	-0.281	50	1	DBGF	
N[C@@]1(C(=O)O)CN(C[C@H]2CCCCN2)C[C@@H]1CCCB(O)O	200588184	XALRSRWVBVPEPE-SCRDCRAPSA-N	313.207	-0.905	50	1	DBGF	
CCOC(=O)NNC(=O)CN1NC(=O)[C@H]2CCCC[C@@H]2C1=O	618014590	HHXDMOLFXZHLGP-IUCAKERBSA-N	312.326	-0.557	50	1	DBGF	
CC1=NC(=O)NC(=O)/C1=C/NNC(=O)[C@@H](N)Cc1ccccc1	103754986	UZUXFDCZDBXTLQ-OBIHZWKSSA-N	315.333	-0.228	50	3	DBGF	
O=C1C=CC(/C=N/NC(=O)c2ccc(N3C=NNN3)cc2)=CC1=O	33961152	MQDKSSAHPBFWAO-LZYBPNLTSA-N	324.300	-0.191	50	3	DBGF	
CCOC(=O)NNC(=O)[C@@H]1CC[C@@H]2C(=O)N[C@H](S)N[C@H]2C1	618015773	MYDBWLMITJKMFP-OFHVYEONSA-N	316.383	-0.519	50	1	DBGF	
COc1ccc([C@H]2c3c(cnn3C)CCN2C)c(B(O)O)c1	963954971	NMGPQCOOHRCFOI-HNNXBMFYSA-N	301.155	-0.314	50	1	DBGF	
COc1ccc([C@]2(C)c3c(cnn3C)CCN2C)cc1B(O)O	963953989	FKSBLZIUABVLOQ-MRXNPFEDSA-N	315.182	-0.140	50	1	DBGF	
C=CCNC(=S)NNC(=O)CC1=N[C@@H]2CCCC[C@H]2NC1=O	103272639	BZCWVPYKZKCVRM-NXEZZACHSA-N	323.422	-0.060	50	1	DBGF	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](C/C=C/C=O)[C@H]2S1(=O)=O	25963287	APLLQHCDOOGSFW-MUKUBTFQSA-N	301.320	-0.424	50	1	DBGF	
O=C1CN(C[C@@H]2NC(=O)[C@@H]3C[C@H](Cl)CC[C@H]3N2)CCN1	618014210	JSEAKRUHTDVRBH-DBIOUOCHSA-N	300.790	-0.760	50	1	DBGF	
[N-]=[N+]=N[C@@H](CCl)c1cn(COC(CO)CO)c(=O)[nH]c1=O	27418721	CADZAYUQNRSRCO-QMMMGPOBSA-N	319.705	-0.546	50	1	DBGF	
CCOC(=O)N[C@@H]1C(C#N)=C2CCCN2[C@@]1(O)N1CCOCC1	169306023	KFPDOZBXLSRSRW-HIFRSBDPSA-N	322.365	-0.034	50	1	DBGF	
N#C/C(Cl)=C\[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40764006	ZAPJLOZDFXAJAJ-TWJBHPHUSA-N	322.712	-0.326	50	1	DBGF	
NNC(=O)[C@H](O)[C@@H](O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587873581	IDQBSJDZLUETJU-GHMZBOCLSA-N	322.252	-0.853	50	1	DBGF	
N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	653701717	QZCSMOSTPUEJNZ-HNNXBMFYSA-N	324.300	-0.065	50	1	DBGF	
N[C@@]1(C(=O)O)CN(Cc2ccncc2)C[C@@H]1CCCB(O)O	1857545432	GOLWKQOXDVHJRV-JSGCOSHPSA-N	307.159	-0.452	50	1	DBGF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(/C=C/C=O)c1=O	27079090	CFFCZKKWUJQDFW-VYEHJAMSSA-N	321.293	-0.053	50	1	DBGF	
O=C(O)c1cccc(CS(=O)(=O)C(=O)NCB(O)O)c1	1857647394	QHDNHPVOCKRDPE-UHFFFAOYSA-N	301.085	-0.979	50	1	DBGF	
O=C(CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCC[C@H]1B(O)O	169954406	NFCUDZZBVHLQSU-SYHMHZHXSA-N	322.214	-0.337	50	1	DBGF	
CN1CCc2cn(C)nc2[C@@H]1c1cc(C=O)cc(B(O)O)c1F	963954116	GUVRRDZCNZOXSD-HNNXBMFYSA-N	317.129	-0.371	50	1	DBGF	
CCOC(=O)NNC(=O)[C@@H]1CC[C@@H]2C(=O)N[C@@H](S)N[C@@H]2C1	618015774	MYDBWLMITJKMFP-UVMAFCGOSA-N	316.383	-0.519	50	1	DBGF	
C[C@]1(CBr)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	169320470	QULHFCYVOKEPJQ-CHKWXVPMSA-N	312.141	-0.420	50	1	DBGF	
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NNCc1ccccc1	1857596963	VOFLNQJMRYTEOO-AWEZNQCLSA-N	323.393	-0.307	50	1	DBGF	
O=C1NC(=O)C(C(=O)NNc2ccc([N+](=O)[O-])cc2)C(=O)N1	1772578942	IKQMLGUWCWVDMD-UHFFFAOYSA-N	307.222	-0.980	50	1	DBGF	
NNC(=O)c1ccc2[nH]c(=NCCN3CCOCC3)[nH]c2c1	1911579681	IGHUHXQGMJQAFS-UHFFFAOYSA-N	304.354	-0.668	50	1	DBGF	
C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)/C(=C/C(=O)O)[C@@H]2S1(=O)=O	29570155	XEATZKQYJXXWGE-CETVSRRXSA-N	323.710	-0.955	50	1	DBGF	
C=CCNC(=S)NNC(=O)CC1=N[C@H]2CCCC[C@H]2NC1=O	103272641	BZCWVPYKZKCVRM-VHSXEESVSA-N	323.422	-0.060	50	1	DBGF	
NNC(=O)[C@@H](O)[C@@H](O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587873584	IDQBSJDZLUETJU-WDEREUQCSA-N	322.252	-0.853	50	1	DBGF	
O=C(OCCCl)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	16918384	OPZOUDUNAZXSTL-PRJMDXOYSA-N	322.676	-0.894	50	1	DBGF	
COC1=CC=C/C(=C\NNC(=O)C[C@H]2C(=O)NN=C2C)C1=O	100506929	KFKJWYAUTFJQJA-TTZKWOQHSA-N	304.306	-0.328	50	3	DBGF	
CO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1	26385092	PQKADEVKMDBNDD-FNCVBFRFSA-N	311.722	-0.599	50	1	DBGF	
CC(C)CCC(=O)N[C@@H](CCN)CC(=O)NN(C)CC(=O)O	1857560631	BMAGEBQYPUGPGB-NSHDSACASA-N	316.402	-0.306	50	1	DBGF	
NNC(=O)c1ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c2c1	587258874	FMRFYRLDPSXRPV-QMMMGPOBSA-N	305.342	-0.385	50	1	DBGF	
CCOC(=O)NNC(=O)CN1NC(=O)[C@@H]2CCCC[C@@H]2C1=O	618014581	HHXDMOLFXZHLGP-BDAKNGLRSA-N	312.326	-0.557	50	1	DBGF	
O=C1C=C/C(=C\NNC(=O)Cn2cnc([N+](=O)[O-])n2)C(O)=C1	13119156	QOFASNMFNOLVBP-QPJJXVBHSA-N	306.238	-0.728	50	3	DBGF	
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1Cl	27417006	CLIPIWPZUFNPTN-SUNGNLGOSA-N	320.136	-0.080	50	1	DBGF	
CO[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1	26385088	PQKADEVKMDBNDD-LURQLKTLSA-N	311.722	-0.599	50	1	DBGF	
COC1=C/C(=C/NNC(=O)C(=O)NC[C@H]2CCCO2)C=CC1=O	13122811	YKIPNAQEFNFBFP-RJCSOLBVSA-N	321.333	-0.545	50	3	DBGF	
CCOC(=O)N[C@H]1C(C#N)=C2CCCN2[C@]1(O)N1CCOCC1	103210934	KFPDOZBXLSRSRW-DZGCQCFKSA-N	322.365	-0.034	50	1	DBGF	
NNC(=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1	587970791	NFFSLEBFAHSOJF-IUCAKERBSA-N	304.262	-0.335	50	1	DBGF	
CN1C(=O)NC(=O)[C@@H](C(=O)NNC(=O)Nc2ccccc2)C1=O	1772649023	LAULVYQXVAXXBH-QMMMGPOBSA-N	319.277	-0.836	50	1	DBGF	
COC1=CC([N+](=O)[O-])=C/C(=C\NNC(=O)Cn2cncn2)C1=O	13126236	PKKUZHWVTBXEPU-XBXARRHUSA-N	320.265	-0.944	50	3	DBGF	
CO[C@H]1C[C@H](O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1	26385100	PQKADEVKMDBNDD-JQCXWYLXSA-N	311.722	-0.599	50	1	DBGF	
CCOC(=O)N/N=C1\c2ccccc2[C@]2(O)N=C(O)N[C@@]12O	33538504	YEXMNGVOQBFVLW-SUNVMROUSA-N	306.278	-0.499	50	1	DBGF	
COc1ccc(C(=O)N/N=C/C2C(=O)NC(=O)NC2=O)cc1	103238309	CYIXCDMQXASIGQ-MKMNVTDBSA-N	304.262	-0.607	50	1	DBGF	
CC(C)C[C@H](NC(=O)Cn1ccc2ncccc2c1=O)B(O)O	170186874	YVMYATWMIRGYBP-ZDUSSCGKSA-N	317.154	-0.061	50	1	DBGF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)[C@@H]1CCCNC1=O	13122050	RWKJBDBEWHFDAP-QROSGCPLSA-N	306.278	-0.683	50	3	DBGF	
CO[C@H]1C[C@@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H](CO)O1	33906243	YQYBWJPESSJLTK-BGZDPUMWSA-N	311.722	-0.599	50	1	DBGF	
CC(=O)[C@H](C)N1[C@H](Br)N[C@@H]2[C@@H]1C(=O)NC(=O)N2C	618016139	SKNFVZMEWHXIAC-WOPPDYDQSA-N	319.159	-0.576	50	1	DBGF	
CCOC(=O)NNC(=O)CN1NC(=O)[C@@H]2CCCC[C@H]2C1=O	618014591	HHXDMOLFXZHLGP-RKDXNWHRSA-N	312.326	-0.557	50	1	DBGF	
C/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)c1ccc(O)cc1O	13154864	SBPONPYFLUSPHR-SDQBBNPISA-N	321.253	-0.202	50	1	DBGF	
OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)[C@@H](Cl)[C@@H]1O	31795218	JYWSHPMZFVPRRF-LGPRWUOZSA-N	302.718	-0.772	50	1	DBGF	
O[C@H]([C@@H](O)CBr)[C@@H](O)[C@@H](O)CBr	1609643	VFKZTMPDYBFSTM-OMMKOOBNSA-N	307.966	-0.780	50	1	DBGF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)S2)cc1CCCl	27877033	MIUSDJNJAXYSMS-YIZRAAEISA-N	306.771	-0.325	50	1	DBGF	
C=C1NN=C2N(C1=O)C(C(=O)NN)=NN2c1cccc(Cl)c1	957599306	GONGEUUFOVKFFE-UHFFFAOYSA-N	319.712	-0.320	50	1	DBGF	
Nc1nc(O)c2nc(CCNC(=O)CBr)[nH]c2n1	586970412	AHMYLFOBSNVFSP-UHFFFAOYSA-N	315.131	-0.306	50	1	DBGF	
N[C@](CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O	170183277	UHWQKUOVUQHTSA-CYBMUJFWSA-N	302.180	-0.742	50	1	DBGF	
Cc1cn([C@@H]2C[C@@H](Br)[C@H](CO)O2)c(=O)[nH]c1=O	40641060	VSYTWOCFTNWUQF-CSMHCCOUSA-N	305.128	-0.112	50	1	DBGF	
C=C(O[C@@H]1C=C(C(=O)OC)[C@H](Cl)[C@@H](O)[C@H]1O)C(=O)OC	135786695	YQJPPQJZNBQQCU-XFWSIPNHSA-N	306.698	-0.500	50	1	DBGF	
CN1C(=O)[C@H](/C=N/NC(=O)c2cccnc2)[C@@H](N)N(C)C1=O	5822947	RVSMIXRCPDBFHN-HSEPLPLLSA-N	304.310	-0.778	50	1	DBGF	
CN1C(=O)[C@@H](/C=N/NC(=O)c2cccnc2)[C@@H](N)N(C)C1=O	5822945	RVSMIXRCPDBFHN-MGBBTIRQSA-N	304.310	-0.778	50	1	DBGF	
N#CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13489710	KBXWQMGHKAWSLD-IOSLPCCCSA-N	308.323	-0.758	50	1	DBGF	
Cn1ncc(S(=O)(=O)Nc2cccc(B(O)O)c2)c1Cl	169879863	IEYUWTBPWSCDBX-UHFFFAOYSA-N	315.547	-0.446	50	1	DBGF	
N[C@@]1(C(=O)O)CN(Cc2cccnc2)C[C@@H]1CCCB(O)O	200586768	KPJRAPCRUFCCQE-JSGCOSHPSA-N	307.159	-0.452	50	1	DBGF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1CCCl	6524056	MIUSDJNJAXYSMS-DJLDLDEBSA-N	306.771	-0.325	50	1	DBGF	
N#C[C@H](O[C@@H]1O[C@H](OO)[C@H](O)[C@H](O)[C@@H]1O)c1ccc(O)cc1	2356328877	KNDPSAIVRFVRBF-MJYBNVITSA-N	313.262	-0.772	50	1	DBGF	
COC[C@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O	170183262	XJYPAZFFTBQGGV-TZMCWYRMSA-N	316.207	-0.088	50	1	DBGF	
CCCC(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1	8624987	QZQNKCMJGANEKZ-UHFFFAOYSA-N	307.310	-0.831	50	3	DBGF	
CC(=O)[C@H](C)N1[C@H](Br)N[C@H]2[C@@H]1C(=O)NC(=O)N2C	618016138	SKNFVZMEWHXIAC-PVGIZZKFSA-N	319.159	-0.576	50	1	DBGF	
O[C@@H]([C@H](O)[C@@H](O)CBr)[C@@H](O)CBr	64700398	VFKZTMPDYBFSTM-UNTFVMJOSA-N	307.966	-0.780	50	1	DBGF	
CCC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O	27104728	PLEMGVLNIRYAQR-UHFFFAOYSA-N	306.793	-0.400	50	1	DBGF	
O=C(O)C(=O)N[C@@H](CSSc1ccncn1)C(=O)O	84757137	VXXDHOQIDISALE-YFKPBYRVSA-N	303.321	-0.129	50	1	DBGF	
NCCOCCOCCc1nc2ccc(C(=O)NN)cc2[nH]1	587245741	DWLDYZCPZLNHPD-UHFFFAOYSA-N	307.354	-0.299	50	1	DBGF	
N#C[C@H](O[C@@H]1O[C@H](OO)[C@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	2356328878	KNDPSAIVRFVRBF-ZRFFIENRSA-N	313.262	-0.772	50	1	DBGF	
CO[C@H](CCl)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	6483256	MZWWNHSSKMZZFV-SGIHWFKDSA-N	320.729	-0.896	50	1	DBGF	
Cc1c(C(=O)N/N=C\c2ccccn2)nnn1-c1nonc1N	4472349	RQRMTLQYRPMONJ-UUASQNMZSA-N	313.281	-0.300	50	1	DBGF	
CN1CCc2cn(C)nc2[C@H]1c1cc(C=O)cc(B(O)O)c1F	963954118	GUVRRDZCNZOXSD-OAHLLOKOSA-N	317.129	-0.371	50	1	DBGF	
CSS[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	26575794	JBJDMPIZUGEBEO-BUJSFMDZSA-N	306.365	-0.833	50	1	DBGF	
Cn1c(=O)c2c(nc3n(CCCCl)c(=O)ccn23)n(C)c1=O	13219009	HLJPKYFYJQUHNJ-UHFFFAOYSA-N	323.740	-0.325	50	1	DBGF	
OC[C@@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@@H](Cl)[C@@H]1O	5544992	JYWSHPMZFVPRRF-FDVWORTLSA-N	302.718	-0.963	50	1	DBGF	
O=C1CN(C[C@@H]2NC(=O)[C@@H]3C[C@@H](Cl)CC[C@@H]3N2)CCN1	618014216	JSEAKRUHTDVRBH-VLEAKVRGSA-N	300.790	-0.760	50	1	DBGF	
O=C1NC(=O)C(NN2C(=O)[C@H](Cl)[C@@H]2c2ccccc2)C(=O)N1	103200840	FLRZGHVADGJKMI-APPZFPTMSA-N	322.708	-0.584	50	1	DBGF	
CN1C(=O)[C@@H](/C=N/NC(=O)c2cccnc2)[C@H](N)N(C)C1=O	5822946	RVSMIXRCPDBFHN-PJVDTXEFSA-N	304.310	-0.778	50	1	DBGF	
O=C(Cn1cnc([N+](=O)[O-])n1)NN/C=C1\C=C(Cl)C=CC1=O	13122103	PJQXOYQKIQIIOJ-QPJJXVBHSA-N	324.684	-0.047	50	3	DBGF	
COc1ccc(C(=O)N/N=C(\C)C2C(=O)NC(=O)NC2=O)cc1	103238315	RAJJUQIEOJIZRJ-REZTVBANSA-N	318.289	-0.217	50	1	DBGF	
CN1C(=O)NC(=O)[C@H](C(=O)NNC(=O)Nc2ccccc2)C1=O	1772649022	LAULVYQXVAXXBH-MRVPVSSYSA-N	319.277	-0.836	50	1	DBGF