smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cc(C[C@@H](C)NC(=O)Nc2cnn(-c3ccccc3)c2)n[nH]1	160814786	JIBMKHLQQAYIQD-GFCCVEGCSA-N	324.388	2.657	70	40	DFIB	
O=C(Nc1cnn(CC2CCOCC2)c1)c1cc2ccccn2c1	218230036	USURLTGZGDZZNF-UHFFFAOYSA-N	324.384	2.815	70	40	DFIB	
O=C(NCC[C@@H](O)c1ccsc1)Nc1ccc2c(c1)OCO2	217546156	REHFSAFZMXTDGY-GFCCVEGCSA-N	320.370	2.722	70	40	DFIB	
CN1CCC(CC(=O)NCCSCc2ccccc2)CC1	216892795	PEMIAKRGQXGUMO-UHFFFAOYSA-N	306.475	2.768	70	40	DFIB	
Cc1ccccc1C(=O)NCCn1ccnc1-c1cccnc1	217866239	AMEBFHRLHDERMN-UHFFFAOYSA-N	306.369	2.684	70	40	DFIB	
O=S(=O)(Cl)c1cn(C2CCCC2)nc1Br	408716576	OKUJUNPCPORHNC-UHFFFAOYSA-N	313.604	2.688	70	40	DFIB	
CC[C@@H](NC(=O)CC1CCN(C)CC1)c1ccc(OC)cc1	216901984	YWEWXEIJINUCOZ-QGZVFWFLSA-N	304.434	2.994	70	40	DFIB	
NC(=S)[C@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1	218042481	ZBTKLKOSORYHKP-ILXRZTDVSA-N	317.435	2.529	70	40	DFIB	
O=S(=O)(/C=C/c1ccccc1)NCC[C@H](O)c1ccsc1	217535236	HBRDREZTZIKDFX-SHQCLWGWSA-N	323.439	2.762	70	40	DFIB	
O=C(COc1ccccc1)NCCOc1ccccc1Cl	159490179	HVWNDPSGRDYZOI-UHFFFAOYSA-N	305.761	2.914	70	40	DFIB	
CCCCNC(=O)CCc1c(C)[nH]c2c(OC)cccc2c1=O	217432236	QTAZWNSOOJQXEZ-UHFFFAOYSA-N	316.401	2.694	70	40	DFIB	
Cc1ccc(Cn2cc([C@@H]3OCCN3Cc3ccco3)nn2)cc1	216779666	GKOFSIIVZXPHST-SFHVURJKSA-N	324.384	2.759	70	40	DFIB	
CC[C@H](NC(=O)C1CCN(C)CC1)c1ccc(OC)c(OC)c1	216924899	SDNIODRLMLIYMF-HNNXBMFYSA-N	320.433	2.613	70	40	DFIB	
CN1CCC[C@H](C(=O)NCCSc2ccc(Cl)cc2)C1	216905949	AMZAHPHEWXHCMW-LBPRGKRZSA-N	312.866	2.890	70	40	DFIB	
Cc1ccc(OCC(=O)n2cc(C(N)=O)c3ccccc32)cc1	216724213	FVICNSQPLWOZHU-UHFFFAOYSA-N	308.337	2.768	70	40	DFIB	
C=C(Cl)COc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]	103694530	RWUUZJFONKBEAG-UHFFFAOYSA-N	312.130	2.654	70	40	DFIB	
O=S(=O)(Oc1ccc(Br)c(F)c1)C(F)(F)F	245482597	SLJKPRCLPFRWPM-UHFFFAOYSA-N	323.061	2.817	70	40	DFIB	
CCCOCc1c(S(=O)(=O)Cl)cnn1C1CCCC1	408717428	ZUVWPEMYSWSASX-UHFFFAOYSA-N	306.815	2.852	70	40	DFIB	
C[C@H]1C[C@H](S(=O)(=O)Cl)C[C@@H](C)N1C(=O)OC(C)(C)C	575441511	SKMMEWSMNZKCPF-ILWJIGKKSA-N	311.831	2.732	70	40	DFIB	
O=C(c1ccc(OC(F)(F)F)cc1)N1CCc2oncc2C1	217692839	GPGFALWTJJRCTD-UHFFFAOYSA-N	312.247	2.772	70	40	DFIB	
CN1CCCC[C@H]1c1nc(CCCNC(=O)OC(C)(C)C)no1	218377849	LIBYADDQELBOAZ-LBPRGKRZSA-N	324.425	2.684	70	40	DFIB	
Cc1ccc(O[C@H](C)C(=O)NCCC2CCN(C)CC2)c(C)c1	217032846	CMHOEHMOSAXQKJ-MRXNPFEDSA-N	318.461	2.919	70	40	DFIB	
CCOC(=O)c1cccc(NC(=O)CC2CCN(C)CC2)c1	216899836	RNYHOLOGODTLDR-UHFFFAOYSA-N	304.390	2.534	70	40	DFIB	
CCN1C(=O)C(C)(C)c2cc(S(=O)(=O)Cl)cc(C)c21	101477260	HLLAYYDDWFSHEX-UHFFFAOYSA-N	301.795	2.567	70	40	DFIB	
Cc1cc(-c2cccs2)nn1CCNC(=O)c1ccoc1	217874660	LCFDQTZOCYYDOA-UHFFFAOYSA-N	301.371	2.943	70	40	DFIB	
Cn1cccc1[C@@H](O)CCNC(=O)c1c(F)cccc1Cl	217934380	RSNCWZLAVIIRRU-ZDUSSCGKSA-N	310.756	2.671	70	40	DFIB	
CCOc1ccccc1CCCNC(=O)CC1CCN(C)CC1	216899584	QRAHQGKHAYHRFP-UHFFFAOYSA-N	318.461	2.866	70	40	DFIB	
Cc1cccc(OS(=O)(=O)C(F)(F)F)c1Br	248059364	CQRLGFXZQCLJCG-UHFFFAOYSA-N	319.098	2.986	70	40	DFIB	
CN1CCN(c2cc(Nc3ccc(F)c(Cl)c3)ncn2)CC1	216847089	XSWZZYXBYAMEDQ-UHFFFAOYSA-N	321.787	2.765	70	40	DFIB	
CN1CCC(C(=O)NCCCSCc2ccccc2F)CC1	216923823	NDQWHVSNWHJZOT-UHFFFAOYSA-N	324.465	2.907	70	40	DFIB	
Cc1cc(C)c(C)c(OCC(=O)NCCC2CCN(C)CC2)c1	217012192	GMLURVFXQICSBK-UHFFFAOYSA-N	318.461	2.839	70	40	DFIB	
O=S(=O)(OC1CCN(Cc2ccccc2)CC1)C(F)(F)F	110753648	WJXWZQLGWAGGRV-UHFFFAOYSA-N	323.336	2.517	70	40	DFIB	
CC(C)COc1nn(C)c2ccc(S(=O)(=O)Cl)cc12	225773949	XDBWCNNUOFIWRG-UHFFFAOYSA-N	302.783	2.536	70	40	DFIB	
COc1ccccc1NC(=O)c1cc(OC)c(OC)cc1N	217366492	IQPVMMMLVIFONL-UHFFFAOYSA-N	302.330	2.547	70	40	DFIB	
CCCOc1cc(S(=O)(=O)Cl)ccc1-n1ccc(C)n1	103695536	DAYPONBPWJPNKE-UHFFFAOYSA-N	314.794	2.897	70	40	DFIB	
CCCCN1C(=O)CCc2cc(S(=O)(=O)Cl)ccc21	218780361	IYYKUFUKIINOCY-UHFFFAOYSA-N	301.795	2.693	70	40	DFIB	
CCCNC(=O)Nc1ccc(S(=O)(=O)Cl)c(Cl)c1	95698252	LMHGNEOTMWWOLS-UHFFFAOYSA-N	311.190	2.799	70	40	DFIB	
O=C(NCCSC1CCOCC1)c1ccc2ccccc2n1	217707234	LTUDQYMHPRHOLD-UHFFFAOYSA-N	316.426	2.877	70	40	DFIB	
O=S(=O)(Oc1ccccc1OC(F)(F)F)C(F)(F)F	245482285	CBDRDVMEWMZWNS-UHFFFAOYSA-N	310.171	2.814	70	40	DFIB	
Cc1cc(C[C@H](C)NC(=O)Nc2cnn(-c3ccccc3)c2)n[nH]1	160814908	JIBMKHLQQAYIQD-LBPRGKRZSA-N	324.388	2.657	70	40	DFIB	
Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Br)c1	138367185	FECLFVNEAPEUMW-UHFFFAOYSA-N	319.098	2.986	70	40	DFIB	
O=S(=O)(Nc1ccccc1-c1cn2ccsc2n1)C1CC1	218653814	LTSPAKWCAYRWIW-UHFFFAOYSA-N	319.411	2.967	70	40	DFIB	
c1ccc(C[C@H](NCCc2ccc3c(c2)OCO3)C2CC2)nc1	161155596	HKTCMXNUKJTJBI-KRWDZBQOSA-N	310.397	2.964	70	40	DFIB	
Cc1nn(-c2ccnc3ccccc23)c(C)c1S(=O)(=O)Cl	103612851	SNDLQUQTKXFWKT-UHFFFAOYSA-N	321.789	2.965	70	40	DFIB	
Cc1noc(C)c1C(=O)NC[C@@](C)(O)c1cc2ccccc2o1	217995408	UVMKVWNWMNYZNZ-QGZVFWFLSA-N	314.341	2.675	70	40	DFIB	
CCCc1nc(-c2cc(S(=O)(=O)Cl)ccc2OC)no1	59825927	IEGHMMHUGVCHGH-UHFFFAOYSA-N	316.766	2.625	70	40	DFIB	
O=S(=O)(Oc1c(F)cccc1Br)C(F)(F)F	245482339	LILYVYSMCICYBL-UHFFFAOYSA-N	323.061	2.817	70	40	DFIB	
CCC(=O)N1CCC[C@H](c2nnc(-c3ccccc3F)o2)C1	216644946	AGLIHMRGZORDDB-NSHDSACASA-N	303.337	2.992	70	40	DFIB	
CN(C)C(=O)Nc1cccc2c(S(=O)(=O)Cl)cccc12	95698161	HVQNDCBIWUHEIR-UHFFFAOYSA-N	312.778	2.861	70	40	DFIB	
O=S(=O)(Cl)Cc1noc2ccc(Br)cc12	97957430	JPQXPEBGABANKP-UHFFFAOYSA-N	310.556	2.659	70	40	DFIB	
NC(=S)[C@@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1	218042397	ZBTKLKOSORYHKP-KFWWJZLASA-N	317.435	2.529	70	40	DFIB	
COc1ccccc1C(=O)n1c(C)c(C(N)=O)c2ccccc21	216955632	IBJLWNSNZPRPCX-UHFFFAOYSA-N	308.337	2.746	70	40	DFIB	
CC[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(OC)c(OC)c1	216924874	SDNIODRLMLIYMF-OAHLLOKOSA-N	320.433	2.613	70	40	DFIB	
COC(=O)c1cc(NC(=O)CC2CCN(C)CC2)ccc1Cl	216895794	PSPBVFRKPOMZFI-UHFFFAOYSA-N	324.808	2.797	70	40	DFIB	
COc1cccc(C(=O)n2c(C)c(C(N)=O)c3ccccc32)c1	216956378	DIPMNRZGUFESEG-UHFFFAOYSA-N	308.337	2.746	70	40	DFIB	
CCCc1nc(-c2ccc(OC)c(S(=O)(=O)Cl)c2)no1	59826056	PKGZETHWZVSWTG-UHFFFAOYSA-N	316.766	2.625	70	40	DFIB	
O=S(=O)(Cl)c1cnn(-c2ccc(Br)cc2)c1	59312425	APRBFNWKXAOKQI-UHFFFAOYSA-N	321.583	2.562	70	40	DFIB	
CC[C@@H](C)OCc1c(S(=O)(=O)Cl)cnn1C(F)F	408716925	SSGIIUFVGKLMOE-ZCFIWIBFSA-N	302.730	2.521	70	40	DFIB	
CCOc1cccc(C(=O)n2cc(C(N)=O)c3ccccc32)c1	216956432	JOPVUTNAJOGIJG-UHFFFAOYSA-N	308.337	2.827	70	40	DFIB	
O=S(=O)(Oc1ccc(F)cc1Br)C(F)(F)F	100478925	GQAILPHAWKCIEB-UHFFFAOYSA-N	323.061	2.817	70	40	DFIB	
COc1ccccc1Oc1ccc(CNC(=O)C(C)(C)N)cc1	159535271	JVCCVKULUFDEEK-UHFFFAOYSA-N	314.385	2.841	70	40	DFIB	
Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1Br	203114851	QRADSWMSLITYPG-UHFFFAOYSA-N	319.098	2.986	70	40	DFIB	
O=C(NC[C@H]1CCCN(c2nccs2)C1)c1ccccc1F	218114069	CSRHYVBVHTVCBW-GFCCVEGCSA-N	319.405	2.929	70	40	DFIB	
CCCCn1cc(S(=O)(=O)Cl)c(CO[C@@H](C)CC)n1	408715117	ADVWUTXPWUELBY-JTQLQIEISA-N	308.831	2.926	70	40	DFIB	
Cc1cc(C(=O)NCCn2ccnc2-c2ccccn2)c(C)o1	217860827	YZUSJDQROPVZQK-UHFFFAOYSA-N	310.357	2.585	70	40	DFIB	
Cc1nn(-c2ccc3ccccc3n2)c(C)c1S(=O)(=O)Cl	103612855	RKPPGUCOOPGUSD-UHFFFAOYSA-N	321.789	2.965	70	40	DFIB	
Cc1ccc(CSCCNC(=O)[C@H]2CCCN(C)C2)cc1	216906036	PLOJVBDBYTZDOR-INIZCTEOSA-N	306.475	2.686	70	40	DFIB	
O=S(=O)(Cl)c1ccc(Br)c2ncccc12	100395862	VBWUIBNELGOUJQ-UHFFFAOYSA-N	306.568	2.925	70	40	DFIB	
CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C)C2)cc1	216782726	TVBPERNOHOVKEO-OAHLLOKOSA-N	318.417	2.924	70	40	DFIB	
Cc1nc(Nc2ccc(C)c(C)c2)cc(N2CCN(C)CC2)n1	216848509	JSKMKQMVPZQFTE-UHFFFAOYSA-N	311.433	2.897	70	40	DFIB	
CCc1ccccc1Nc1cc(N2CCN(C)CC2)nc(C)n1	216848600	YJHISJOCFZFNLB-UHFFFAOYSA-N	311.433	2.843	70	40	DFIB	
Cc1nc(Nc2ccc(Cl)cc2)cc(N2CCNCC2)n1	217678360	AFAZWWOQHOKBBY-UHFFFAOYSA-N	303.797	2.592	70	40	DFIB	
COc1cc(/C=C/c2nnc(N)o2)ccc1OCc1cccnc1	216894396	PQNNOUSNBDVHCD-FNORWQNLSA-N	324.340	2.805	70	40	DFIB	
CCC(=O)N1CCC[C@H](c2nnc(-c3ccc(F)cc3)o2)C1	216642796	LDBGWKBHQJXNCR-LBPRGKRZSA-N	303.337	2.992	70	40	DFIB	
Cc1ccccc1CSCCNC(=O)C1CCN(C)CC1	216920189	ONEIKXGLUVODEJ-UHFFFAOYSA-N	306.475	2.686	70	40	DFIB	
Cc1cc(NC(=O)N2CCCC2)ccc1S(=O)(=O)Cl	95697872	CTRLVHHBQZXKFX-UHFFFAOYSA-N	302.783	2.550	70	40	DFIB	
CCCCOCc1nn(C(F)F)cc1S(=O)(=O)Cl	408715196	FHOMFJSTKBVRJK-UHFFFAOYSA-N	302.730	2.522	70	40	DFIB	
O=C(Nc1ccc(S(=O)(=O)Cl)c(Cl)c1)N1CCCC1	95698245	KMPJEHHCNCVBMU-UHFFFAOYSA-N	323.201	2.895	70	40	DFIB	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1	217347562	BHUWYHGAMQJNGC-VCCANDMLSA-N	309.365	2.643	70	40	DFIB	
COC(=O)CS[C@H]1CCN(C(=O)c2cc3ccccc3o2)C1	217553098	RTWHBSRKVZCXCP-LBPRGKRZSA-N	319.382	2.554	70	40	DFIB	
CCOC(=O)c1ccc(NC(=O)C2CCN(C)CC2)cc1Cl	216923297	OSQNFBRLDCCLKL-UHFFFAOYSA-N	324.808	2.797	70	40	DFIB	
O=C(NCc1cccs1)Nc1cnn(CC2CCOCC2)c1	218236352	ITIFVMOJIPRJLY-UHFFFAOYSA-N	320.418	2.693	70	40	DFIB	
Cc1cccc(CSCCNC(=O)C2CCN(C)CC2)c1	216920005	PHBSAFYJEZJCPW-UHFFFAOYSA-N	306.475	2.686	70	40	DFIB	
Cc1ccccc1OC[C@@H](C)NC(=O)CC1CCN(C)CC1	216904017	HFYARFHXOVZMIO-OAHLLOKOSA-N	304.434	2.610	70	40	DFIB	
COc1ccc(C)cc1[C@H](C)OC(=O)c1ccc(C)[nH]c1=O	160125125	XEOBWCJPHUZPRR-LBPRGKRZSA-N	301.342	2.918	70	40	DFIB	
CCOc1ccc(S(=O)(=O)Cl)cc1-c1nc(CC)no1	59825988	HUGLLOQVZPSNSY-UHFFFAOYSA-N	316.766	2.625	70	40	DFIB	
Cc1nc2ccccc2c(C)c1C(=O)On1nnc2ccccc21	103054669	KRFWCLBSETVCOB-UHFFFAOYSA-N	318.336	2.865	70	40	DFIB	
COc1ccc(OC[C@H](C)NC(=O)COc2ccccc2)cc1	217821854	VYNJZOUQDFFQIT-AWEZNQCLSA-N	315.369	2.658	70	40	DFIB	
CCSc1ccccc1C(=O)NCC[C@@H](O)c1cccn1C	217935124	MQGJMJVLAZQTLT-OAHLLOKOSA-N	318.442	2.991	70	40	DFIB	
CN1CCC(NC(=O)CSCc2ccccc2Cl)CC1	216928771	VQOZDQMUBFEVFG-UHFFFAOYSA-N	312.866	2.784	70	40	DFIB	
CC(C)Oc1ccc(CCCNC(=O)C2CCN(C)CC2)cc1	216922522	YEHUWCKOVGRWTB-UHFFFAOYSA-N	318.461	2.864	70	40	DFIB	
CCCCOc1cc(C(=O)O)cc(S(=O)(=O)Cl)c1C	97943000	ZIYDGAPFGBWNQP-UHFFFAOYSA-N	306.767	2.800	70	40	DFIB	
c1ccc(Cn2cc([C@@H]3OCCN3c3ccccc3)nn2)cc1	216754756	YKAOEVSZNBZKCG-SFHVURJKSA-N	306.369	2.862	70	40	DFIB	
COc1ccc(/C=C/c2nnc(N)o2)cc1OCc1cccnc1	216906405	DLXCICGUQGXMIO-FNORWQNLSA-N	324.340	2.805	70	40	DFIB	
O=C(/C=C/c1ccccc1)NCCn1ccnc1-c1ccccn1	217858748	DXLDTSXCAJJBOO-MDZDMXLPSA-N	318.380	2.775	70	40	DFIB	
COCCN1C(=O)CS[C@H]1c1ccn(-c2cccc(F)c2)c1	216680406	HFGHKWLOBVCDHX-INIZCTEOSA-N	320.389	2.837	70	40	DFIB	
CN(C)c1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1	216885437	UFGVYCFGWRPDJV-UHFFFAOYSA-N	313.308	2.938	70	40	DFIB	
Cc1cc(Br)ccc1OS(=O)(=O)C(F)(F)F	143431506	FKKAEMYZHPOATE-UHFFFAOYSA-N	319.098	2.986	70	40	DFIB	
CCCC(=O)Nc1cc(OC)c(S(=O)(=O)Cl)cc1C	218749150	QXQUOAATDFLICM-UHFFFAOYSA-N	305.783	2.670	70	40	DFIB	
Cn1cccc1[C@@H](O)CCNC(=O)CCSc1ccccc1	217935314	OBBMINXPSUTLQJ-INIZCTEOSA-N	318.442	2.747	70	40	DFIB	
CC[C@@H](C)OCc1nn(C(F)F)cc1S(=O)(=O)Cl	408715514	UVVJWYIQZCFAAI-ZCFIWIBFSA-N	302.730	2.521	70	40	DFIB	
Cc1cc(C)cc(O[C@@H](C)C(=O)NCCC2CCN(C)CC2)c1	217033275	HVELPWOCVPZCJH-INIZCTEOSA-N	318.461	2.919	70	40	DFIB	
Cc1ccc(O[C@H](C)C(=O)NCCC2CCN(C)CC2)cc1	217012543	AJWMEURDZVKVRH-OAHLLOKOSA-N	304.434	2.610	70	40	DFIB	
COc1cccc(C(=O)NC[C@@H]2CCCN2c2nccs2)c1	217726114	UFCKZDVUNRNGAO-ZDUSSCGKSA-N	317.414	2.551	70	40	DFIB	
O=C1c2ccccc2CN1c1ccc(S(=O)(=O)Cl)cc1	100492311	PKWBLDDSBFCSPX-UHFFFAOYSA-N	307.758	2.775	70	40	DFIB	
Cc1c(OCC(C)C)cc(C(=O)O)cc1S(=O)(=O)Cl	97942999	XPBJKKFJPMHADZ-UHFFFAOYSA-N	306.767	2.656	70	40	DFIB	
O=C(NC[C@@H]1CCCN1c1ccccc1)c1ccc2c(c1)OCO2	217811498	UOHTVNOVKMTFJF-INIZCTEOSA-N	324.380	2.814	70	40	DFIB	
O=S(=O)(Cl)c1ccc(-n2ccc(C(F)(F)F)n2)cc1	103695503	SSEFITIIGRKHPK-UHFFFAOYSA-N	310.684	2.819	70	40	DFIB	
CCCCOCc1nn(CCCC)cc1S(=O)(=O)Cl	408715192	FCQKUBPNNKVKOT-UHFFFAOYSA-N	308.831	2.927	70	40	DFIB	
C[C@@H](Oc1cccc(Cl)c1)C(=O)NCCC1CCN(C)CC1	217023141	PVGIWPPPFNYPSY-CYBMUJFWSA-N	324.852	2.955	70	40	DFIB	
CSc1cccc(Nc2cc(N3CCN(C)CC3)ncn2)c1	216847749	DSYQKKCEWCDAEN-UHFFFAOYSA-N	315.446	2.694	70	40	DFIB	
COc1ccc(S(=O)(=O)Cl)cc1-c1noc(C(C)C)n1	59825939	WENGGLFMRAZLLV-UHFFFAOYSA-N	316.766	2.796	70	40	DFIB	
Cc1ccc(Nc2cc(N3CCN(C)CC3)nc(C)n2)c(C)c1	216848416	JYZPRJOUSXIWHP-UHFFFAOYSA-N	311.433	2.897	70	40	DFIB	
Cc1ccccc1CSCCNC(=O)[C@@H]1CCCN(C)C1	216907518	COKZAWMHEDAYIJ-OAHLLOKOSA-N	306.475	2.686	70	40	DFIB	
Cc1nc(Nc2ccc(Cl)cc2)cc(N2CCN(C)CC2)n1	216848974	DYRORLGGWMEVBI-UHFFFAOYSA-N	317.824	2.934	70	40	DFIB	
CC(=O)Nc1cc(S(=O)(=O)Cl)ccc1OCC(C)C	103635792	RFYVHCJZMDMFOU-UHFFFAOYSA-N	305.783	2.607	70	40	DFIB	
COc1ccc2c(c1)CCC[C@H]2NC(=O)CC1CCN(C)CC1	216905120	XJBORTCWVVFMHG-GOSISDBHSA-N	316.445	2.921	70	40	DFIB	
O=C(NCCc1ccccc1)NCC[C@@H](O)c1ccsc1	217545601	KVAXPUZHIFVMTF-OAHLLOKOSA-N	304.415	2.714	70	40	DFIB	
CCC(=O)N1CCC(c2nnc(-c3ccc(OC)cc3)o2)CC1	216636426	NGDBUECUNRNKQD-UHFFFAOYSA-N	315.373	2.861	70	40	DFIB	
CC(C)Oc1cccc(CCCNC(=O)[C@H]2CCCN(C)C2)c1	216913591	AGSMUFONMIGPIJ-KRWDZBQOSA-N	318.461	2.864	70	40	DFIB	
Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1	97977146	SJGOTWYDEIWFBW-UHFFFAOYSA-N	323.345	2.671	70	40	DFIB	
O=C(Nc1ccc(S(=O)(=O)F)cc1)c1cccc([N+](=O)[O-])c1	104089956	HVWASRIXLVHBTQ-UHFFFAOYSA-N	324.289	2.505	70	40	DFIB	
COc1cccc(C(=O)NC[C@H]2CCCN2c2nccs2)c1	217726207	UFCKZDVUNRNGAO-CYBMUJFWSA-N	317.414	2.551	70	40	DFIB	
Cn1cccc1[C@H](O)CCNC(=O)Nc1ccccc1Cl	217950475	IGURFBJRLYGKFR-CQSZACIVSA-N	307.781	2.924	70	40	DFIB	
Cc1ccc(CSCCNC(=O)[C@@H]2CCCN(C)C2)cc1	216906002	PLOJVBDBYTZDOR-MRXNPFEDSA-N	306.475	2.686	70	40	DFIB	
Cc1cc(S(=O)(=O)F)cc(Cl)c1OC(=S)N(C)C	104162153	IUYXRNZKOXJIMG-UHFFFAOYSA-N	311.787	2.532	70	40	DFIB	
CN1CC[C@H](CNC2CCC3(CC2)OCCO3)c2ccccc21	161337625	UFBOKVVHVFYZKI-OAHLLOKOSA-N	316.445	2.885	70	40	DFIB	
Nc1ccc(/C=C\C(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1	104170263	WLKBIBYGELONLK-KMKOMSMNSA-N	320.345	2.579	70	40	DFIB	
CCOc1nc(C)c(NC(=O)COc2ccccc2)c(C)n1	217585838	DXRYIAYYFMYONT-UHFFFAOYSA-N	301.346	2.510	70	40	DFIB	
Cn1cccc1[C@@H](O)CCNC(=O)/C=C/c1ccccc1Cl	217935495	MLZLLEYEDOKDOA-FDMDGMSGSA-N	318.804	2.932	70	40	DFIB	
O=C(Cc1cccs1)NC[C@H]1CCCN(c2nccs2)C1	218114666	PKHSFLBGJYBQKA-GFCCVEGCSA-N	321.471	2.780	70	40	DFIB	
O=S(=O)(Cl)c1ccc(-n2cccn2)cc1C(F)(F)F	103695544	GTTYTVFFRQJYPF-UHFFFAOYSA-N	310.684	2.819	70	40	DFIB	
CCC(=O)N1CCC[C@H](c2nnc(-c3ccc(OC)cc3)o2)C1	216656210	GJWUOKKFCBNFEL-ZDUSSCGKSA-N	315.373	2.861	70	40	DFIB	
CN1CCC[C@H](C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)C1	159889714	ZFDSHOINQJETMO-DZGCQCFKSA-N	302.418	2.747	70	40	DFIB	
CN1CCC[C@H](C(=O)Oc2c(F)c(F)c(F)c(F)c2F)C1	59530769	GICPVCDRQWBLDR-LURJTMIESA-N	309.234	2.629	70	40	DFIB	
Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1Br	248113951	UKMLODQWYXTUNX-UHFFFAOYSA-N	319.098	2.986	70	40	DFIB	
C[C@H](NC(=O)Nc1ccc(-c2ncn(C)n2)cc1)c1cccnc1	160820836	XJIFYPFOEMZYNJ-LBPRGKRZSA-N	322.372	2.760	70	40	DFIB	
C[Si](C)(C)O[SiH](CCCNC(=O)O)O[Si](C)(C)C	685939168	LAFPSRGSOXMEMI-UHFFFAOYSA-N	309.587	2.568	70	40	DFIB	
CCC(=O)N1CCC[C@H](c2nnc(-c3ccccc3OC)o2)C1	216651657	JMSHDFJTSKRKKR-LBPRGKRZSA-N	315.373	2.861	70	40	DFIB	
COC(=O)CS[C@@H]1CCN(C(=O)c2cc3ccccc3o2)C1	217553017	RTWHBSRKVZCXCP-GFCCVEGCSA-N	319.382	2.554	70	40	DFIB	
O=C(C1CC1)N1CCC(c2nnc(-c3ccccc3F)o2)CC1	216639746	WXOMTFIAUXIBMD-UHFFFAOYSA-N	315.348	2.992	70	40	DFIB	
O=S(=O)(Cl)c1cnn(-c2cccc(C(F)(F)F)c2)c1	59312412	CDDIOBBKJKXXCG-UHFFFAOYSA-N	310.684	2.819	70	40	DFIB	in-vitro
O=C(NCCOc1ccccc1)NCC[C@H](O)c1ccsc1	217546470	GZGNVFVWHTWRIO-HNNXBMFYSA-N	320.414	2.550	70	40	DFIB	
CCc1ccc(Nc2cc(N3CCN(C)CC3)nc(C)n2)cc1	216848639	UFKCDFZHOYGJIY-UHFFFAOYSA-N	311.433	2.843	70	40	DFIB	
Cc1cccc(CC(=O)NC[C@@H]2CCCN2c2nccs2)c1	217725317	NYZOAKUVIFJCHM-HNNXBMFYSA-N	315.442	2.779	70	40	DFIB	
NNc1nnc(-c2cccc(OCc3ccc(F)cc3)c2)o1	216801538	HKFQTJIIIAYKOW-UHFFFAOYSA-N	300.293	2.740	70	40	DFIB	
O=S(=O)(Oc1cccc(Br)c1F)C(F)(F)F	245482296	FETOTOBUBDQSJI-UHFFFAOYSA-N	323.061	2.817	70	40	DFIB	
CCCc1noc(-c2ccc(OC)c(S(=O)(=O)Cl)c2)n1	59826011	VCVJQEDWKGICOV-UHFFFAOYSA-N	316.766	2.625	70	40	DFIB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C)C2)cc1Cl	216915925	OTQFOBRRQPUERM-LLVKDONJSA-N	324.808	2.797	70	40	DFIB	
COc1ccc(-c2nc(C(C)C)no2)cc1S(=O)(=O)Cl	59826014	JMSODDUUGYJHAH-UHFFFAOYSA-N	316.766	2.796	70	40	DFIB	
COc1ccc(CN[C@@]23C[C@@H]4C[C@@H](C[C@@](O)(C4)C2)C3)cc1OC	217951235	ZNNXFAXFDPBFSV-DJDHSFSDSA-N	317.429	2.877	70	40	DFIB	
CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(C)C2)cc1	216782766	TVBPERNOHOVKEO-HNNXBMFYSA-N	318.417	2.924	70	40	DFIB	
COc1ccc(C)cc1[C@@H](C)OC(=O)c1ccc2nncn2c1	160271022	MBVFHXWHHOIJLX-GFCCVEGCSA-N	311.341	2.964	70	40	DFIB	
Cc1ccccc1O[C@H](C)C(=O)NCCC1CCN(C)CC1	217022857	ZLNQXMDSXMWNSN-OAHLLOKOSA-N	304.434	2.610	70	40	DFIB	
Nc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1	104170265	WLKBIBYGELONLK-XCVCLJGOSA-N	320.345	2.579	70	40	DFIB	
CCOc1cc(S(=O)(=O)Cl)ccc1-n1ccc(C)n1	103695530	GQKUXUZAFWGHMC-UHFFFAOYSA-N	300.767	2.507	70	40	DFIB	
CCCCn1ncc(S(=O)(=O)Cl)c1COCC(C)C	408717383	ZGLRPJIHILUVKW-UHFFFAOYSA-N	308.831	2.783	70	40	DFIB	
CN1CCN(c2cc(Nc3ccc(Cl)cc3)ncn2)CC1	216846573	NBJHADCFIBISPB-UHFFFAOYSA-N	303.797	2.625	70	40	DFIB	
CC(C)Oc1ccc(C(=O)NCCC2CCN(C)CC2)cc1	217013248	IDOBAGBKKAOKJD-UHFFFAOYSA-N	304.434	2.936	70	40	DFIB	
O=C(Cc1ccsc1)N1CC(n2cc(-c3ccccc3)nn2)C1	217673640	XGJZMJAYJWDNQT-UHFFFAOYSA-N	324.409	2.633	70	40	DFIB	
O=C(NCC[C@H](O)C1CCOCC1)c1ccc2ccccc2c1	217917178	SDGHGQVLMBVVMT-SFHVURJKSA-N	313.397	2.747	70	40	DFIB	
COc1cc(N)c(CC(=O)Nc2ccc(C)cc2)cc1OC	217671362	GYOINXDJKQLRNQ-UHFFFAOYSA-N	300.358	2.776	70	40	DFIB	
Cc1cc(Cl)ccc1Nc1cc(N2CCN(C)CC2)ncn1	216846791	SSCMDCZHPSQTQL-UHFFFAOYSA-N	317.824	2.934	70	40	DFIB	
COCCN1C(=O)CS[C@@H]1c1ccn(-c2ccccc2F)c1	216678788	MYYASVMKTRGWEI-MRXNPFEDSA-N	320.389	2.837	70	40	DFIB	
O=C(CSC1CCCC1)NCCSC1CCOCC1	217706225	RXUZMYQIWZYAQJ-UHFFFAOYSA-N	303.493	2.691	70	40	DFIB	
O=C(Nc1cccc(S(=O)(=O)F)c1)c1cccc([N+](=O)[O-])c1	100476313	NQIWKONYKCSWIS-UHFFFAOYSA-N	324.289	2.505	70	40	DFIB	
Cc1ccc(Br)cc1OS(=O)(=O)C(F)(F)F	248342927	YZQYJXSKZNVJCX-UHFFFAOYSA-N	319.098	2.986	70	40	DFIB	
CCCN1C(=O)C(C)(C)c2cc(S(=O)(=O)Cl)ccc21	103582433	QKFZKYSZVNGEGU-UHFFFAOYSA-N	301.795	2.648	70	40	DFIB	
CCCCCCNC(=O)COc1cc(=O)[nH]c2ccccc12	217438295	GJZWBKFCAQJKME-UHFFFAOYSA-N	302.374	2.603	70	40	DFIB	
COCCN1C(=O)CS[C@H]1c1ccn(-c2ccc(F)cc2)c1	216678942	NDDUSFUIJOWCSG-INIZCTEOSA-N	320.389	2.837	70	40	DFIB	
CCOC(=O)c1cc(S(=O)(=O)CC)cn1Cc1ccccc1	217760027	FRQLPMQAZMWIAZ-UHFFFAOYSA-N	321.398	2.507	70	40	DFIB	
Cc1cc(C)n(-c2nn3c(Cc4ccccc4C)nnc3s2)n1	216755714	TUMYMHILWMVSMG-UHFFFAOYSA-N	324.413	2.888	70	40	DFIB	
Cn1nc(CN(C(=O)c2cccnc2)C2CCCC2)c2c1CCC2	217910802	QQUJMKBNXUEMSG-UHFFFAOYSA-N	324.428	2.889	70	40	DFIB	
O=C(NCC[C@H](O)c1ccsc1)c1ccc2nsnc2c1	217530233	XQWXMMBIDBZWAD-ZDUSSCGKSA-N	319.411	2.606	70	40	DFIB	
O=C(NCC[C@@H](O)c1ccsc1)c1ccc2nsnc2c1	217530324	XQWXMMBIDBZWAD-CYBMUJFWSA-N	319.411	2.606	70	40	DFIB	
O=C(NCC[C@@H](O)C1CCOCC1)c1ccc2ccccc2c1	217917239	SDGHGQVLMBVVMT-GOSISDBHSA-N	313.397	2.747	70	40	DFIB	
Cc1ccc(SCCNC(=O)CC2CCN(C)CC2)cc1	216892689	VXHJJUFVWOEIGO-UHFFFAOYSA-N	306.475	2.935	70	40	DFIB	
CC(C)C(I)I	141939458	ZFDFFXMINGIATN-UHFFFAOYSA-N	309.916	2.839	70	40	DFIB	
CCCCOCc1nn(CC(C)C)cc1S(=O)(=O)Cl	408715638	YIHJKFBLQFPKCV-UHFFFAOYSA-N	308.831	2.783	70	40	DFIB	
COc1ccc([C@H](C)NC(=O)CC2CCN(C)CC2)cc1OC	216901681	OHVRSIYXHDZSOO-ZDUSSCGKSA-N	320.433	2.613	70	40	DFIB	
COc1ccc(-c2nnc(NN)o2)cc1OCc1ccccc1	216802107	SCPYCWIGPLIKHS-UHFFFAOYSA-N	312.329	2.610	70	40	DFIB	
COCCN1C(=O)CS[C@H]1c1ccn(-c2ccccc2)c1	216678032	NVQUWDTZOBNDBA-INIZCTEOSA-N	302.399	2.698	70	40	DFIB	
c1ccc(CN2CCO[C@@H]2c2cn(Cc3ccccc3)nn2)cc1	216771779	XAOKRXVBUNPPPP-LJQANCHMSA-N	320.396	2.857	70	40	DFIB	
O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(=O)nc[nH]1	217794117	ALGWWTBTRUHRNU-UHFFFAOYSA-N	321.336	2.601	70	40	DFIB	
CN1CCC[C@H](C(=O)NCCCSCc2ccc(F)cc2)C1	216917062	NWPVUKQWWGYDNW-HNNXBMFYSA-N	324.465	2.907	70	40	DFIB	
Cc1ccc(C)c(O[C@@H](C)C(=O)NCCC2CCN(C)CC2)c1	217014907	WHXRAEMQVVTGTQ-INIZCTEOSA-N	318.461	2.919	70	40	DFIB	
O=C(c1ccoc1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1	217664310	XKXISLHHWNZBFB-OAHLLOKOSA-N	308.341	2.625	70	40	DFIB	
CSc1ccc(S(=O)(=O)Cl)cc1NC(=O)C(C)C	225298374	YQDKLDFWCKUPLW-UHFFFAOYSA-N	307.824	2.931	70	40	DFIB	
O=S(=O)(Oc1cccc(OC(F)(F)F)c1)C(F)(F)F	142377768	NOMHLOSGADRFAX-UHFFFAOYSA-N	310.171	2.814	70	40	DFIB	
COc1ccc(OC[C@@H](C)NC(=O)COc2ccccc2)cc1	217821778	VYNJZOUQDFFQIT-CQSZACIVSA-N	315.369	2.658	70	40	DFIB	
O=C(C1CC1)N1CCC[C@@H](c2nnc(-c3ccccc3F)o2)C1	216662185	LJGSTTSRGCTINQ-GFCCVEGCSA-N	315.348	2.992	70	40	DFIB	
CC(C)CCC[C@@H](C)NC(=O)[C@H]1CC[C@H](Cn2cnnn2)CC1	217972423	BLLISHZBPJRDOM-OAGGEKHMSA-N	321.469	2.811	70	40	DFIB	
CCCCCCOC(=O)[C@](F)(C(F)(F)F)S(=O)(=O)F	100015875	SLQQQUIGEJPECG-MRVPVSSYSA-N	312.256	2.637	70	40	DFIB	
CCCCOCc1c(S(=O)(=O)Cl)cnn1CCCC	408717033	UZDIMCUBBWISKT-UHFFFAOYSA-N	308.831	2.927	70	40	DFIB	
O=C(NCC[C@H](O)C1CCOCC1)Nc1cccc(Cl)c1	217929064	HERKBVWJVNKKKG-AWEZNQCLSA-N	312.797	2.639	70	40	DFIB	
O=C(NCCOc1ccccc1)NCC[C@@H](O)c1ccsc1	217546553	GZGNVFVWHTWRIO-OAHLLOKOSA-N	320.414	2.550	70	40	DFIB	
Cc1ccc(O[C@@H](C)C(=O)NCCC2CCN(C)CC2)cc1C	217032314	UTRRJZAODPRNOK-INIZCTEOSA-N	318.461	2.919	70	40	DFIB	
O=C(Nc1ccc2cc[nH]c2c1)[C@H]1CC[C@H](Cn2cnnn2)CC1	218111946	DNUUXGMNOWOENP-XBXGTLAGSA-N	324.388	2.600	70	40	DFIB	
COc1ccc([C@@H](C)NC(=O)CC2CCN(C)CC2)cc1OC	216901645	OHVRSIYXHDZSOO-CYBMUJFWSA-N	320.433	2.613	70	40	DFIB	
COc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1	217627694	GPHMGTTZYQZKFQ-UHFFFAOYSA-N	318.354	2.778	70	40	DFIB	
CN1CCC(C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)CC1	159861613	CSCWDTYQGQIQME-HNNXBMFYSA-N	302.418	2.747	70	40	DFIB	
Cc1ccc(O[C@@H](C)C(=O)NCCC2CCN(C)CC2)c(C)c1	217032805	CMHOEHMOSAXQKJ-INIZCTEOSA-N	318.461	2.919	70	40	DFIB	
Cc1ccc(S(=O)(=O)N2CCC([B-](F)(F)F)CC2)cc1	205584004	IVNACGAZLZDSHQ-UHFFFAOYSA-N	306.138	2.997	70	40	DFIB	
O=C(CCc1cccc(Cl)c1)NC[C@H](O)Cc1ccccc1	217573558	UXXHHMRFOWWXEV-QGZVFWFLSA-N	317.816	2.992	70	40	DFIB	
COc1ccc(-c2noc(C3CC3)n2)cc1S(=O)(=O)Cl	59826045	PNGXNOIZGHFXNP-UHFFFAOYSA-N	314.750	2.550	70	40	DFIB	
Cc1cccc(CSCCNC(=O)[C@H]2CCCN(C)C2)c1	216907005	OTKSIZGXBYQVCL-INIZCTEOSA-N	306.475	2.686	70	40	DFIB	
CC(C)Oc1cccc(CNC(=O)CC2CCN(C)CC2)c1	216898252	AWMUZRACLJSLOP-UHFFFAOYSA-N	304.434	2.822	70	40	DFIB	
CC(C)OCc1c(S(=O)(=O)Cl)cnn1C1CCCC1	408717277	XXRMFLJYTXWEJB-UHFFFAOYSA-N	306.815	2.851	70	40	DFIB	
O=C(Cc1cccs1)NC[C@@H]1CCCN(c2nccs2)C1	218114578	PKHSFLBGJYBQKA-LBPRGKRZSA-N	321.471	2.780	70	40	DFIB	
Cc1ccc(CSCCNC(=O)C2CCN(C)CC2)cc1	216919607	KOVDBJOBOIFILU-UHFFFAOYSA-N	306.475	2.686	70	40	DFIB	
Cc1cc(C(=O)Nc2cnn(CC3CCOCC3)c2)c(C)o1	218218609	SRKWIBSGDQHZRB-UHFFFAOYSA-N	303.362	2.772	70	40	DFIB	
CCOC(=O)c1ccc(C)c(NC(=O)CC2CCN(C)CC2)c1	216899937	CZOMLIAZWSKZBL-UHFFFAOYSA-N	318.417	2.842	70	40	DFIB	
O=C(CCc1ccc(S(=O)(=O)Cl)cc1)N1CCCCC1	100010281	BBDSEYVQIBFMRO-UHFFFAOYSA-N	315.822	2.559	70	40	DFIB	
NC(=S)[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1	218042239	ZBTKLKOSORYHKP-ZNMIVQPWSA-N	317.435	2.529	70	40	DFIB	
CC(C)CCC[C@H](C)NC(=O)[C@H]1CC[C@H](Cn2cnnn2)CC1	217972348	BLLISHZBPJRDOM-HRCADAONSA-N	321.469	2.811	70	40	DFIB	
CC(C)Oc1cccc(CCCNC(=O)C2CCN(C)CC2)c1	216922487	UPMKEYZWPAQSAV-UHFFFAOYSA-N	318.461	2.864	70	40	DFIB	
COc1cc(N)c(CC(=O)Nc2ccccc2C)cc1OC	217671576	GRNJLKPPHGNVKT-UHFFFAOYSA-N	300.358	2.776	70	40	DFIB	
CCCCOCc1c(S(=O)(=O)Cl)cnn1C(F)F	408717000	UQFLXGIPUJUEGC-UHFFFAOYSA-N	302.730	2.522	70	40	DFIB	
Cn1cccc1[C@@H](O)CCNC(=O)Nc1ccccc1Cl	217950545	IGURFBJRLYGKFR-AWEZNQCLSA-N	307.781	2.924	70	40	DFIB	
COc1ccc(-c2noc(C(C)C)n2)cc1S(=O)(=O)Cl	59826064	DANDQPDPUUWECV-UHFFFAOYSA-N	316.766	2.796	70	40	DFIB	
CC[C@H](C)OCc1nn(CC(C)C)cc1S(=O)(=O)Cl	408715209	FXLVXYUXAGKROW-JTQLQIEISA-N	308.831	2.782	70	40	DFIB	
O=C(c1ccco1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1	217810356	JBVISOUMBFYCJX-NSHDSACASA-N	301.346	2.635	70	40	DFIB	
CC[C@@H](C)OCc1c(S(=O)(=O)Cl)cnn1CC(C)C	408715257	AHCXCRWWMJFFNC-SNVBAGLBSA-N	308.831	2.782	70	40	DFIB	
CCC(=O)N1CCC[C@@H](c2nnc(-c3cccc(OC)c3)o2)C1	216653905	RKAREYQNOJQGPZ-CYBMUJFWSA-N	315.373	2.861	70	40	DFIB	
NC(=S)[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1	218042324	ZBTKLKOSORYHKP-KKUMJFAQSA-N	317.435	2.529	70	40	DFIB	
CSc1ccccc1Nc1cc(N2CCN(C)CC2)ncn1	216848081	OGALVFDUZVOEPQ-UHFFFAOYSA-N	315.446	2.694	70	40	DFIB	
O=S(=O)(Cl)c1ccc(OCCCBr)cc1	110768964	BHAOZXDFDRKMON-UHFFFAOYSA-N	313.600	2.778	70	40	DFIB	
O=C1CCc2cc(S(=O)(=O)Cl)ccc2N1CC1CCC1	218790789	KXFURRWASAXHHZ-UHFFFAOYSA-N	313.806	2.693	70	40	DFIB	
O=S(=O)(Cl)c1ccc(Nc2cc(Cl)ncn2)cc1	226105320	RZUNQLDVSJBHAJ-UHFFFAOYSA-N	304.158	2.801	70	40	DFIB	
CCOC(=O)c1sc2ncc(S(=O)(=O)Cl)cc2c1C	100616131	XQYDWXAGXQHVDT-UHFFFAOYSA-N	319.791	2.709	70	40	DFIB	in-vitro
COc1cccc(Cl)c1CC(=O)Nc1ccnc2ccnn12	159433749	WCJTWPFDJZZOHS-UHFFFAOYSA-N	316.748	2.573	70	40	DFIB	
O=C(NCC[C@@H](O)C1CCOCC1)Nc1cccc(Cl)c1	217929155	HERKBVWJVNKKKG-CQSZACIVSA-N	312.797	2.639	70	40	DFIB	
Cc1ccc(Cn2cc([C@H]3OCCN3Cc3ccco3)nn2)cc1	216779718	GKOFSIIVZXPHST-GOSISDBHSA-N	324.384	2.759	70	40	DFIB	
Fc1ccc(OCCNC2CCN(CC(F)F)CC2)c(F)c1	160079920	SEZHHWNZKSBYIQ-UHFFFAOYSA-N	320.330	2.663	70	40	DFIB	
O=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1OCC1CCC1	103695057	ZKIXXPQWSOYGGK-UHFFFAOYSA-N	305.739	2.701	70	40	DFIB	
O=C(NC[C@@H]1CCCN(c2nccs2)C1)c1ccccc1F	218113982	CSRHYVBVHTVCBW-LBPRGKRZSA-N	319.405	2.929	70	40	DFIB	
Cc1cccc(OCC(=O)n2cc(C(N)=O)c3ccccc32)c1	216724142	JSBWOJQZSMMIKA-UHFFFAOYSA-N	308.337	2.768	70	40	DFIB	
CN1CCC(Oc2ccc(CNC(=O)c3ccco3)cc2)CC1	216931241	XUOJSMXFIDRNLZ-UHFFFAOYSA-N	314.385	2.683	70	40	DFIB	
Cc1nc(Nc2ccccc2Cl)cc(N2CCN(C)CC2)n1	216848890	OYLBXLMBWBJBTJ-UHFFFAOYSA-N	317.824	2.934	70	40	DFIB	
Cc1c(Cl)cccc1Nc1cc(N2CCN(C)CC2)ncn1	216846748	ITYQCMWHKLKOHZ-UHFFFAOYSA-N	317.824	2.934	70	40	DFIB	
O=C(NCCSC1CCOCC1)c1nc2ccccc2s1	217700924	GPHILTNRUJJTSE-UHFFFAOYSA-N	322.455	2.938	70	40	DFIB	
CCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(C)C2)ccc1Cl	216915854	SKWLYXVWZYQGAH-LLVKDONJSA-N	324.808	2.797	70	40	DFIB	
CCCn1c(=O)n(CCC)c2cc(S(=O)(=O)Cl)ccc21	222646877	CSRFTWXZUZJPFD-UHFFFAOYSA-N	316.810	2.551	70	40	DFIB	
CCOc1ccc(S(=O)(=O)Cl)cc1-c1noc(CC)n1	59825952	PZGYWCFGKSDCSL-UHFFFAOYSA-N	316.766	2.625	70	40	DFIB	
O=C(Nc1ncc(S(=O)(=O)Cl)s1)C1CCCCC1	110749473	NJBCCDLYPIIYFN-UHFFFAOYSA-N	308.812	2.589	70	40	DFIB	
COc1c(F)cc(Br)cc1S(=O)(=O)Cl	100220253	DAKVEQVUSUDIQL-UHFFFAOYSA-N	303.536	2.524	70	40	DFIB	
O=C(Nc1ccc(S(=O)(=O)Cl)cc1)Nc1ccccn1	95696999	TVNLPUAJWAKGQY-UHFFFAOYSA-N	311.750	2.653	70	40	DFIB	
CCCc1noc(-c2cc(S(=O)(=O)Cl)ccc2OC)n1	59825975	RWGWUQHDQMWZPQ-UHFFFAOYSA-N	316.766	2.625	70	40	DFIB	
O=C(Nc1ccc(S(=O)(=O)Cl)cc1)N1CCCCC1	95697008	JQKMWXMBPALVCY-UHFFFAOYSA-N	302.783	2.632	70	40	DFIB	
C[C@@H](NC(=O)Nc1ccc(-c2ncn(C)n2)cc1)c1cccnc1	160820950	XJIFYPFOEMZYNJ-GFCCVEGCSA-N	322.372	2.760	70	40	DFIB	
O=S(=O)(Cl)c1ccc(Br)c2ccncc12	100526021	VZEIDAAJICCXOJ-UHFFFAOYSA-N	306.568	2.925	70	40	DFIB	
CN1CCN(c2cc(Nc3ccccc3Cl)ncn2)CC1	216846489	ZEEDOPJZXGDQFB-UHFFFAOYSA-N	303.797	2.625	70	40	DFIB	
CCCCn1cc(S(=O)(=O)Cl)c(CO[C@H](C)CC)n1	408715118	ADVWUTXPWUELBY-SNVBAGLBSA-N	308.831	2.926	70	40	DFIB	
O=C(/C=C/c1ccco1)N1CC(n2cc(-c3ccccc3)nn2)C1	217670276	PFGFVBLBOYPAGU-CMDGGOBGSA-N	320.352	2.635	70	40	DFIB	
COc1cc(N)c(CC(=O)Nc2cccc(F)c2)cc1OC	217671790	UEWYCVYSLJPJLW-UHFFFAOYSA-N	304.321	2.606	70	40	DFIB	
O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Cl)ccc21	100118829	HFPNYCXASGAOLN-UHFFFAOYSA-N	321.785	2.817	70	40	DFIB	
CC[C@H](C)n1ncc(S(=O)(=O)Cl)c1COCC(C)C	408716675	PQESJRVFWKEUKL-JTQLQIEISA-N	308.831	2.954	70	40	DFIB	
Cc1noc(C)c1C(=O)NC[C@](C)(O)c1cc2ccccc2o1	217995308	UVMKVWNWMNYZNZ-KRWDZBQOSA-N	314.341	2.675	70	40	DFIB	
O=S(=O)(/C=C/c1ccccc1)NCC[C@@H](O)c1ccsc1	217535326	HBRDREZTZIKDFX-KUCQQTCKSA-N	323.439	2.762	70	40	DFIB	
O=S(=O)(OCCCC(F)(F)C(F)(F)F)C(F)(F)F	103624128	BWSORUPSAGHRNI-UHFFFAOYSA-N	310.162	2.830	70	40	DFIB	
COc1ccc(C)cc1[C@H](C)OC(=O)c1ccc2nncn2c1	160172213	MBVFHXWHHOIJLX-LBPRGKRZSA-N	311.341	2.964	70	40	DFIB	
CN1CCC[C@H](C(=O)NCCSCc2ccccc2F)C1	216912668	DHCUMMRKLHILCA-ZDUSSCGKSA-N	310.438	2.517	70	40	DFIB	
CCCCn1ncc(S(=O)(=O)Cl)c1CO[C@H](C)CC	408716909	SOQJIJOVHLPGHT-SNVBAGLBSA-N	308.831	2.926	70	40	DFIB	
CCSc1ccccc1C(=O)NCC[C@H](O)c1cccn1C	217935037	MQGJMJVLAZQTLT-HNNXBMFYSA-N	318.442	2.991	70	40	DFIB	
CN1CCC[C@@H](C(=O)Oc2c(F)c(F)c(F)c(F)c2F)C1	59530770	GICPVCDRQWBLDR-ZCFIWIBFSA-N	309.234	2.629	70	40	DFIB	
COc1ccc(S(=O)(=O)Cl)cc1-c1noc(C2CC2)n1	59825919	NBXVSSWBPFAWHG-UHFFFAOYSA-N	314.750	2.550	70	40	DFIB	
O=C(/C=C/c1ccco1)Nc1cnn(CC2CCOCC2)c1	218197814	FRLQGOCXXBFJJA-ONEGZZNKSA-N	301.346	2.555	70	40	DFIB	
CCOc1ccc(C(=O)n2cc(C(N)=O)c3ccccc32)cc1	216957862	XSQOCTUKQSFYMK-UHFFFAOYSA-N	308.337	2.827	70	40	DFIB	
O=C(c1csc(-c2ccccc2)n1)N1CCc2oncc2C1	217693767	XJALZDIZRXCCIK-UHFFFAOYSA-N	311.366	2.997	70	40	DFIB	
COCCN1C(=O)CS[C@@H]1c1ccn(-c2ccc(F)cc2)c1	216678899	NDDUSFUIJOWCSG-MRXNPFEDSA-N	320.389	2.837	70	40	DFIB	
CCc1ccccc1O[C@@H](C)C(=O)NCCC1CCN(C)CC1	217023544	SYUAKFDGHKEAIR-HNNXBMFYSA-N	318.461	2.864	70	40	DFIB	
NNc1nnc(-c2cccc(OCc3cccc(F)c3)c2)o1	216801367	SYUZOBJXGUUGBZ-UHFFFAOYSA-N	300.293	2.740	70	40	DFIB	
Cn1cccc1[C@H](O)CCNC(=O)c1c(F)cccc1Cl	217934290	RSNCWZLAVIIRRU-CYBMUJFWSA-N	310.756	2.671	70	40	DFIB	
Cc1cc(C)cc(OCC(=O)NCCC2CCN(C)CC2)c1	216946098	KTHGWVRFHSIXOP-UHFFFAOYSA-N	304.434	2.530	70	40	DFIB	
CO[C@@H](C(=O)NCc1nc2c(C)cccc2[nH]1)c1ccccc1	160508678	PTDUHXWHCPYOQS-QGZVFWFLSA-N	309.369	2.875	70	40	DFIB	
CCN1C(=O)CC(C)(C)c2cc(S(=O)(=O)Cl)ccc21	101745744	DOJCXKRQFQTBDU-UHFFFAOYSA-N	301.795	2.648	70	40	DFIB	
CCCCn1cc(S(=O)(=O)Cl)c(COCC(C)C)n1	408715445	OUBCKVGWBMYGBN-UHFFFAOYSA-N	308.831	2.783	70	40	DFIB	
Cn1cccc1[C@H](O)CCNC(=O)/C=C/c1ccccc1Cl	217935414	MLZLLEYEDOKDOA-ROJDOSBLSA-N	318.804	2.932	70	40	DFIB	
Cc1ccc(C)c(CC(=O)N2CCC(NCC3CC3)CC2)c1	159851034	KYCDQAUIYYRGQO-UHFFFAOYSA-N	300.446	2.837	70	40	DFIB	
Cc1cccc(O[C@@H](C)C(=O)NCCC2CCN(C)CC2)c1C	217025163	KDQMIZUARLPZQB-INIZCTEOSA-N	318.461	2.919	70	40	DFIB	
CN1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1	216909282	YYGDXVYPOPUCAN-SECBINFHSA-N	315.186	2.869	70	40	DFIB	
COC(=O)c1coc(CCNC(=O)OCc2ccccc2)c1	217703754	UHFRICUPZWVSKW-UHFFFAOYSA-N	303.314	2.535	70	40	DFIB	
COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Cl	110753021	NZLYDRHTQHSKOY-UHFFFAOYSA-N	308.739	2.755	70	40	DFIB	
CC(C)Oc1ccc(CCCNC(=O)[C@@H]2CCCN(C)C2)cc1	216913635	DJRYWDCOOKQUHF-QGZVFWFLSA-N	318.461	2.864	70	40	DFIB	
CCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2Cl)nn1	216753312	ZHCCNYPGHDLLKU-AWEZNQCLSA-N	322.821	2.574	70	40	DFIB	
O=S(=O)(Oc1cc(F)ccc1Br)C(F)(F)F	100428570	FOXUFBCQOMQLMX-UHFFFAOYSA-N	323.061	2.817	70	40	DFIB	
O=C(NC[C@H]1CCCN1c1ccccc1)c1ccc2nc[nH]c2c1	217831964	DJDNYFOTHRFPKS-MRXNPFEDSA-N	320.396	2.962	70	40	DFIB	
Cc1ccn(-c2ccc(S(=O)(=O)Cl)cc2OC(C)C)n1	103695540	LHSYJTQPTFIBRR-UHFFFAOYSA-N	314.794	2.895	70	40	DFIB	
Cc1ccc(Nc2cc(N3CCN(C)CC3)ncn2)cc1Cl	216846836	YDRKKFQSTCMIPA-UHFFFAOYSA-N	317.824	2.934	70	40	DFIB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(C)C2)c(Cl)c1	216915989	DZWAZOWOABYEAD-GFCCVEGCSA-N	324.808	2.797	70	40	DFIB	
CC[C@@H](NC(=O)[C@H]1CCCN(C)C1)c1ccc(OC)c(OC)c1	216919296	MPKIQORIMPCTTE-LSDHHAIUSA-N	320.433	2.613	70	40	DFIB	
Cc1ccsc1CCC(=O)N1CC(Oc2nccs2)C1	218775487	LNNMKLJJGQGNDV-UHFFFAOYSA-N	308.428	2.735	70	40	DFIB	
O=S(=O)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F	95671201	IRSPIQIRIUYUGF-UHFFFAOYSA-N	318.088	2.643	70	40	DFIB	
COc1ccc(S(=O)(=O)N2[C@H]3C=CC[C@H]2CC3)cc1Cl	218759954	BCJGAZXMANWTGL-QWRGUYRKSA-N	313.806	2.830	70	40	DFIB	
Cc1ccc([SiH](c2ccc(C)cc2)c2ccc(C)cc2)cc1	195757006	ALKQPTICPBGBJJ-UHFFFAOYSA-N	302.493	2.860	70	40	DFIB	
Cc1ccc(Cc2nnc3sc(-n4nc(C)cc4C)nn23)cc1	216755511	FPCIZNHUGFRHPW-UHFFFAOYSA-N	324.413	2.888	70	40	DFIB	
Cn1cccc1[C@H](O)CCNC(=O)Cc1c(F)cccc1Cl	217938695	AETGXHCDLYTRGI-OAHLLOKOSA-N	324.783	2.600	70	40	DFIB	
CC(=O)Oc1ccc(B2Nc3cccc4cccc(c34)N2)cc1	232321907	PVGSRVBBNPLNSB-UHFFFAOYSA-N	302.142	2.998	70	40	DFIB	
O=C(Cc1ccsc1)Nc1cnn(CC2CCOCC2)c1	218232187	WVEGUQMTVCDKOU-UHFFFAOYSA-N	305.403	2.552	70	40	DFIB	
COC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1Cl	59250405	JOHUFQIGUCYKAH-UHFFFAOYSA-N	303.550	2.708	70	40	DFIB	
COCCN1C(=O)CS[C@@H]1c1ccn(-c2ccccc2)c1	216677985	NVQUWDTZOBNDBA-MRXNPFEDSA-N	302.399	2.698	70	40	DFIB	
CC1(C)Cc2cccc(OCCCS(=O)(=O)Cl)c2O1	101101385	UCVLMFSPSRRGNG-UHFFFAOYSA-N	304.795	2.738	70	40	DFIB	
CCC(=O)N1CCC[C@@H](c2nnc(-c3ccccc3F)o2)C1	216644901	AGLIHMRGZORDDB-LLVKDONJSA-N	303.337	2.992	70	40	DFIB	
COCCN1C(=O)CS[C@@H]1c1ccn(-c2cccc(F)c2)c1	216680365	HFGHKWLOBVCDHX-MRXNPFEDSA-N	320.389	2.837	70	40	DFIB	
COc1ccc2c(c1)CCC[C@]2(O)CNC(=O)c1cccs1	218005145	WMWLUVWPAUWJPD-KRWDZBQOSA-N	317.410	2.711	70	40	DFIB	
CC[C@@H](C)n1cc(S(=O)(=O)Cl)c(COCC(F)F)n1	408717384	ZGOHHFASSMRVGQ-SSDOTTSWSA-N	316.757	2.563	70	40	DFIB	
COc1ccc([C@@H]2C[C@H](C)N(C(=O)[C@@H](N)C(C)(C)C)C2)cc1	159980883	ZUKMKDPDVVHYRZ-JGGQBBKZSA-N	304.434	2.773	70	40	DFIB	
CC[C@H](Oc1ccc(F)cc1)C(=O)NCCC1CCN(C)CC1	217026654	GGIMZEDRKRGZHS-KRWDZBQOSA-N	322.424	2.831	70	40	DFIB	
C[C@H]1CCCN(C(=O)Nc2ccc(S(=O)(=O)Cl)cc2)C1	95697878	RAQOTRWMEXOYHB-JTQLQIEISA-N	316.810	2.878	70	40	DFIB	
CC[C@@H](C)OCc1nn(CC(C)C)cc1S(=O)(=O)Cl	408715210	FXLVXYUXAGKROW-SNVBAGLBSA-N	308.831	2.782	70	40	DFIB	
O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1	218233741	DALSGIHYOFBPHA-UHFFFAOYSA-N	300.362	2.954	70	40	DFIB	
CCCCOc1nn(C)c2ccc(S(=O)(=O)Cl)cc12	225773974	RPULAHCATVCLMS-UHFFFAOYSA-N	302.783	2.680	70	40	DFIB	
O=S(=O)(Oc1cc(F)cc(Br)c1)C(F)(F)F	245482357	OFBUGWSXOXCGIZ-UHFFFAOYSA-N	323.061	2.817	70	40	DFIB	
c1ccc(Cn2cc([C@H]3OCCN3c3ccccc3)nn2)cc1	216754809	YKAOEVSZNBZKCG-GOSISDBHSA-N	306.369	2.862	70	40	DFIB	
O=C(C1CC1)N1CCC[C@@H](c2nnc(-c3ccc(F)cc3)o2)C1	216661851	KSAHPMDDTBSGJP-CYBMUJFWSA-N	315.348	2.992	70	40	DFIB	
O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1	217962122	USEFEKIFGMLTIB-UHFFFAOYSA-N	323.324	2.554	70	40	DFIB	
CCn1nnnc1C(=O)N(Cc1ccccc1)Cc1ccccc1	218734145	ZVDFVWGUVFODKW-UHFFFAOYSA-N	321.384	2.536	70	40	DFIB	
Cc1ccc(O[C@H](C)C(=O)NCCC2CCN(C)CC2)cc1C	217032352	UTRRJZAODPRNOK-MRXNPFEDSA-N	318.461	2.919	70	40	DFIB	
O=C(Nc1ccc(S(=O)(=O)Cl)cc1Cl)N1CCCC1	95698244	QILFSDSYIVNWBA-UHFFFAOYSA-N	323.201	2.895	70	40	DFIB	
Cc1ccccc1CSCCNC(=O)[C@H]1CCCN(C)C1	216907547	COKZAWMHEDAYIJ-HNNXBMFYSA-N	306.475	2.686	70	40	DFIB	
COc1ccc(C(=O)n2c(C)c(C(N)=O)c3ccccc32)cc1	216957502	XSDZJNPEDNHRJS-UHFFFAOYSA-N	308.337	2.746	70	40	DFIB	
COc1ccc2cc(C(=O)NC[C@H](O)Cc3ccccc3)[nH]c2c1	217572873	UNSAOIXNYLPLEJ-OAHLLOKOSA-N	324.380	2.510	70	40	DFIB	
O=S(=O)(Cl)c1cnn(C2CCCC2)c1Br	408715429	BHBOWOWVLSAVKL-UHFFFAOYSA-N	313.604	2.688	70	40	DFIB	
Cc1cc(C)cc(O[C@H](C)C(=O)NCCC2CCN(C)CC2)c1	217033312	HVELPWOCVPZCJH-MRXNPFEDSA-N	318.461	2.919	70	40	DFIB	
COc1cc(N)c(CC(=O)Nc2cccc(C)c2)cc1OC	217671465	MWAHSBBROLHYAV-UHFFFAOYSA-N	300.358	2.776	70	40	DFIB	
CCc1ccccc1O[C@H](C)C(=O)NCCC1CCN(C)CC1	217023587	SYUAKFDGHKEAIR-OAHLLOKOSA-N	318.461	2.864	70	40	DFIB	
O=C(c1ccco1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1	217810276	JBVISOUMBFYCJX-LLVKDONJSA-N	301.346	2.635	70	40	DFIB	
CN(C)C(=O)Oc1c(Cl)cc(S(=O)(=O)F)cc1Cl	104161443	DTENEDYWZLYDMI-UHFFFAOYSA-N	316.137	2.712	70	40	DFIB	
c1ccc(CN2CCO[C@H]2c2cn(Cc3ccccc3)nn2)cc1	216771732	XAOKRXVBUNPPPP-IBGZPJMESA-N	320.396	2.857	70	40	DFIB	
Cc1ccccc1Cn1cc([C@H]2OCCN2Cc2ccco2)nn1	216779486	GQMFGGPPGARZIG-GOSISDBHSA-N	324.384	2.759	70	40	DFIB	
C=C(Br)COc1ccccc1S(=O)(=O)Cl	103635847	MVZMWERTDNCJMZ-UHFFFAOYSA-N	311.584	2.902	70	40	DFIB	
O=S(=O)(Cl)c1cc(Cl)ccc1OC[C@@H]1CCOC1	88270650	ZGEHGWISCKCNTK-MRVPVSSYSA-N	311.186	2.683	70	40	DFIB	in-vitro
COc1ccc([C@@H]2C[C@@H](C)N(C(=O)[C@@H](N)C(C)(C)C)C2)cc1	159980754	ZUKMKDPDVVHYRZ-XNRPHZJLSA-N	304.434	2.773	70	40	DFIB	
O=C(NCC[C@H](O)c1ccsc1)c1cc(-c2ccco2)on1	217529662	AXWNIOUTRGSNJF-LBPRGKRZSA-N	318.354	2.850	70	40	DFIB	
CCOc1ccc(-c2nc(CC)no2)cc1S(=O)(=O)Cl	59826028	HMXJRPZLYLGIBO-UHFFFAOYSA-N	316.766	2.625	70	40	DFIB	
COC(=O)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl	59261948	QFQYUTSZEQYXAO-UHFFFAOYSA-N	303.550	2.708	70	40	DFIB	in-vitro
C=C(Cl)CN1C(=O)CCc2cc(S(=O)(=O)Cl)ccc21	218783842	UTVOOGAUOAGGIB-UHFFFAOYSA-N	320.197	2.646	70	40	DFIB	
Cc1nc(Nc2cccc(C)c2C)cc(N2CCN(C)CC2)n1	216848371	HJZOYOUMYGGWAZ-UHFFFAOYSA-N	311.433	2.897	70	40	DFIB	
CN1CCN(c2cc(Nc3cccc(Cl)c3)ncn2)CC1	216846534	HNZODROHCYTVFH-UHFFFAOYSA-N	303.797	2.625	70	40	DFIB	
CCOC(=O)c1cc(NC(=O)[C@H]2CCCN(C)C2)ccc1Cl	216915883	SKWLYXVWZYQGAH-NSHDSACASA-N	324.808	2.797	70	40	DFIB	
O=C1O[C@]2(CCCN(C(=O)/C=C/c3ccco3)C2)c2ccccc21	217594767	PQKUBUOPPYTTOB-SGQUHAKNSA-N	323.348	2.981	70	40	DFIB	
Cc1c(OCC2CCC2)cc(C(=O)O)cc1S(=O)(=O)Cl	97943002	JKAXTSGXRVLDFA-UHFFFAOYSA-N	318.778	2.800	70	40	DFIB	
O=C(c1ccc(=O)[nH]c1)N1CCCC[C@H](c2ccc(F)cc2)C1	217491292	IUMRZYYOTREWBY-HNNXBMFYSA-N	314.360	2.924	70	40	DFIB	
CCCOc1ccc(C(=O)NCCC2CCN(C)CC2)cc1	217012943	VMXMLDLSNZORFQ-UHFFFAOYSA-N	304.434	2.937	70	40	DFIB	
FC(F)CO[Si](Cl)(OCC(F)F)OCC(F)F	169806597	WAIWJCVNUDDKPK-UHFFFAOYSA-N	306.662	2.506	70	40	DFIB	
Cc1cccc(Cn2cc([C@H]3OCCN3Cc3ccco3)nn2)c1	216779605	SLWJRQFWVBJKEC-GOSISDBHSA-N	324.384	2.759	70	40	DFIB	
CCC(=O)N1CCC[C@@H](c2nnc(-c3ccc(F)cc3)o2)C1	216642750	LDBGWKBHQJXNCR-GFCCVEGCSA-N	303.337	2.992	70	40	DFIB	
CC[C@@H](Oc1ccc(F)cc1)C(=O)NCCC1CCN(C)CC1	217026614	GGIMZEDRKRGZHS-QGZVFWFLSA-N	322.424	2.831	70	40	DFIB	
CSc1nc(Nc2ccccc2)cc(N2CCN(C)CC2)n1	216850511	DGTZHYWITCPBTP-UHFFFAOYSA-N	315.446	2.694	70	40	DFIB	
CC(=O)O[SiH](OCc1ccccc1)OCc1ccccc1	255190440	XGHPXURGRRNUSR-UHFFFAOYSA-N	302.402	2.700	70	40	DFIB	
Cc1nc(Nc2cccc(Cl)c2)cc(N2CCN(C)CC2)n1	216848935	MLBFIOWPDSESQL-UHFFFAOYSA-N	317.824	2.934	70	40	DFIB	
CCOC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl	59262160	RXDLTCUBZINLAI-UHFFFAOYSA-N	301.122	2.583	70	40	DFIB	in-vitro
COc1ccccc1OCC(=O)NCCCc1ccc(F)cc1	217945503	PPEKKWSOPQODDZ-UHFFFAOYSA-N	317.360	2.962	70	40	DFIB	
CN1CCC(C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)CC1	159861746	CSCWDTYQGQIQME-OAHLLOKOSA-N	302.418	2.747	70	40	DFIB	
Cc1c(Br)cccc1OS(=O)(=O)C(F)(F)F	253591075	IXCUNNWWCCTVKE-UHFFFAOYSA-N	319.098	2.986	70	40	DFIB	
O=C(c1ccoc1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1	217664407	XKXISLHHWNZBFB-HNNXBMFYSA-N	308.341	2.625	70	40	DFIB	
CC[C@H](C)OCc1c(S(=O)(=O)Cl)cnn1CC(C)C	408715256	AHCXCRWWMJFFNC-JTQLQIEISA-N	308.831	2.782	70	40	DFIB	
CCCOc1ccccc1CCCNC(=O)C1CCN(C)CC1	216923920	GPCVHZDQRKVCKS-UHFFFAOYSA-N	318.461	2.866	70	40	DFIB	
CN1CCC(CC(=O)NCCCSCc2ccco2)CC1	216903132	AJWPHKXNFPEBNT-UHFFFAOYSA-N	310.463	2.751	70	40	DFIB	
CSc1nccc(-c2csc(S(=O)(=O)Cl)c2)n1	95686647	HAKBDXYKYHVSDC-UHFFFAOYSA-N	306.821	2.855	70	40	DFIB	
C[C@H](Oc1cccc(Cl)c1)C(=O)NCCC1CCN(C)CC1	217023183	PVGIWPPPFNYPSY-ZDUSSCGKSA-N	324.852	2.955	70	40	DFIB	
O=S(=O)(Oc1cccc(F)c1Br)C(F)(F)F	245482552	QLQFHGCPGHHJOO-UHFFFAOYSA-N	323.061	2.817	70	40	DFIB	
Cc1ccc(C)c(O[C@H](C)C(=O)NCCC2CCN(C)CC2)c1	217014950	WHXRAEMQVVTGTQ-MRXNPFEDSA-N	318.461	2.919	70	40	DFIB	
CCC(=O)N1CCC(c2nnc(-c3cccc(OC)c3)o2)CC1	216635338	DRGZKIHGQKTXOI-UHFFFAOYSA-N	315.373	2.861	70	40	DFIB	
Cc1c(C(N)=O)c2ccccc2n1C(=O)COc1ccccc1	216723817	LWZGENFMBOWMRA-UHFFFAOYSA-N	308.337	2.768	70	40	DFIB	
Cc1ccc(S(=O)(=O)Cl)cc1C(=O)CBr	100252025	HKZXLUTYWMDSFV-UHFFFAOYSA-N	311.584	2.500	70	40	DFIB	
COc1ccc([C@H]2C[C@@H](C)N(C(=O)[C@@H](N)C(C)(C)C)C2)cc1	159980506	ZUKMKDPDVVHYRZ-IVMMDQJWSA-N	304.434	2.773	70	40	DFIB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(C)C2)c(Cl)c1	216916018	DZWAZOWOABYEAD-LBPRGKRZSA-N	324.808	2.797	70	40	DFIB	
Cc1cccc(Cn2cc([C@@H]3OCCN3Cc3ccco3)nn2)c1	216779555	SLWJRQFWVBJKEC-SFHVURJKSA-N	324.384	2.759	70	40	DFIB	
O=S(=O)(Cl)c1cc(Cl)ccc1OC[C@H]1CCOC1	88270652	ZGEHGWISCKCNTK-QMMMGPOBSA-N	311.186	2.683	70	40	DFIB	in-vitro
Cc1cccc(CSCCNC(=O)[C@@H]2CCCN(C)C2)c1	216906973	OTKSIZGXBYQVCL-MRXNPFEDSA-N	306.475	2.686	70	40	DFIB	
COCCN1C(=O)CS[C@H]1c1ccn(-c2ccccc2F)c1	216678834	MYYASVMKTRGWEI-INIZCTEOSA-N	320.389	2.837	70	40	DFIB	
CCOC(=O)c1cc(NC(=O)C2CCN(C)CC2)ccc1Cl	216923269	XRUYJGYZOAWPPN-UHFFFAOYSA-N	324.808	2.797	70	40	DFIB	
CN1CCC(CCNC(=O)COc2ccc(Cl)cc2)CC1	216925127	AFGFZQHCPNTMET-UHFFFAOYSA-N	310.825	2.567	70	40	DFIB	
CC(C)COCc1nn(CC(C)C)cc1S(=O)(=O)Cl	408715347	KKWWOIUURBGYIR-UHFFFAOYSA-N	308.831	2.639	70	40	DFIB	
CC[C@H](NC(=O)CC1CCN(C)CC1)c1ccc(OC)cc1	216902018	YWEWXEIJINUCOZ-KRWDZBQOSA-N	304.434	2.994	70	40	DFIB	
Cc1ccccc1OCC(=O)n1cc(C(N)=O)c2ccccc21	216723953	FCKLEYAJKRVHIE-UHFFFAOYSA-N	308.337	2.768	70	40	DFIB	
CN1CCC[C@@H](C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)C1	159889459	ZFDSHOINQJETMO-UKRRQHHQSA-N	302.418	2.747	70	40	DFIB	
COc1ccc(NC(=O)c2ccc(S(=O)(=O)F)cc2)cc1	104170456	OTKWKQUEVRRRQJ-UHFFFAOYSA-N	309.318	2.606	70	40	DFIB	
COc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1cccs1	218005220	WMWLUVWPAUWJPD-QGZVFWFLSA-N	317.410	2.711	70	40	DFIB	
CCCCOCc1c(S(=O)(=O)Cl)cnn1CC(C)C	408716217	KBQUNZOCECFAQT-UHFFFAOYSA-N	308.831	2.783	70	40	DFIB	
CN1CCC[C@H](C(=O)Nc2ccc(Br)cc2F)C1	216909310	YYGDXVYPOPUCAN-VIFPVBQESA-N	315.186	2.869	70	40	DFIB	
CN1CCC[C@H](C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C1	159889586	ZFDSHOINQJETMO-ZFWWWQNUSA-N	302.418	2.747	70	40	DFIB	
O=C(CCc1cccc(Cl)c1)NC[C@@H](O)Cc1ccccc1	217573473	UXXHHMRFOWWXEV-KRWDZBQOSA-N	317.816	2.992	70	40	DFIB	
CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCCCC1	100071449	RNQHHTQNNUOSDJ-UHFFFAOYSA-N	316.297	2.634	70	40	DFIB	
CN1CCC[C@@H](C(=O)NCCCSCc2ccccc2)C1	216916583	OXXSEDRPGCKPBH-MRXNPFEDSA-N	306.475	2.768	70	40	DFIB	
O=C(C1CC1)N1CCC[C@H](c2nnc(-c3ccccc3F)o2)C1	216662233	LJGSTTSRGCTINQ-LBPRGKRZSA-N	315.348	2.992	70	40	DFIB	
O=C(Nc1ccc(S(=O)(=O)F)cc1)c1ccc([N+](=O)[O-])cc1	100475236	TVCBDYLRUIXZKY-UHFFFAOYSA-N	324.289	2.505	70	40	DFIB	
Cc1nc(NC(=O)CC(C)(C)C)sc1S(=O)(=O)Cl	103710469	UMTRMMCAYLLLBM-UHFFFAOYSA-N	310.828	2.754	70	40	DFIB	
O=C1O[C@@]2(CCCN(C(=O)/C=C/c3ccco3)C2)c2ccccc21	217594694	PQKUBUOPPYTTOB-CSHXORCISA-N	323.348	2.981	70	40	DFIB	
CCC(=O)N1CCC[C@H](c2nnc(-c3cccc(OC)c3)o2)C1	216653948	RKAREYQNOJQGPZ-ZDUSSCGKSA-N	315.373	2.861	70	40	DFIB	
NNc1nnc(-c2cccc(OCc3ccccc3F)c2)o1	216801476	VABAXRLJTCUEGW-UHFFFAOYSA-N	300.293	2.740	70	40	DFIB	
CCC(=O)N1CCC(c2nnc(-c3ccccc3OC)o2)CC1	216634152	TXXAYVSPQXRIQH-UHFFFAOYSA-N	315.373	2.861	70	40	DFIB	
NC(=O)c1cn(C(=O)COc2ccccc2F)c2ccccc12	216747905	SQDFIBMFAPNYDC-UHFFFAOYSA-N	312.300	2.599	70	40	DFIB	
CC(C)CN1C(=O)CCc2cc(S(=O)(=O)Cl)ccc21	218799646	FRHVMMKHRIYHOV-UHFFFAOYSA-N	301.795	2.549	70	40	DFIB	
COc1ccc(C(=O)NC[C@](C)(O)c2cccs2)cc1F	217581202	XDYDEDBPDMUIBA-HNNXBMFYSA-N	309.362	2.533	70	40	DFIB	
COc1ccc([C@H]2C[C@H](C)N(C(=O)[C@@H](N)C(C)(C)C)C2)cc1	159980629	ZUKMKDPDVVHYRZ-DUVNUKRYSA-N	304.434	2.773	70	40	DFIB	
CSc1ccc(S(=O)(=O)Cl)cc1C(=O)N1CCCC1	225170759	UQHWZIADDGDCMR-UHFFFAOYSA-N	319.835	2.572	70	40	DFIB	
Cc1cccc(CC(=O)NC[C@H]2CCCN2c2nccs2)c1	217725408	NYZOAKUVIFJCHM-OAHLLOKOSA-N	315.442	2.779	70	40	DFIB	
COc1ccc2c(c1)CCC[C@@H]2NC(=O)[C@@H]1CCCN(C)C1	216918814	HUWYGSIRTPRQGR-PBHICJAKSA-N	302.418	2.531	70	40	DFIB	
COc1cc(N)c(CC(=O)Nc2ccccc2F)cc1OC	217671684	IVSZMHJALUESNR-UHFFFAOYSA-N	304.321	2.606	70	40	DFIB	
Cn1cccc1[C@@H](O)CCNC(=O)Cc1c(F)cccc1Cl	217938759	AETGXHCDLYTRGI-HNNXBMFYSA-N	324.783	2.600	70	40	DFIB	
CCNC(=O)Oc1c(Cl)cc(S(=O)(=O)F)cc1Cl	104161342	CWTGCWUNIPKFQZ-UHFFFAOYSA-N	316.137	2.760	70	40	DFIB	
CCC(=O)N1CCC[C@@H](c2nnc(-c3ccc(OC)cc3)o2)C1	216656175	GJWUOKKFCBNFEL-CYBMUJFWSA-N	315.373	2.861	70	40	DFIB	
Cc1cc(NC(=O)N2CCCCC2)ccc1S(=O)(=O)Cl	95697881	XSMYLQKIJNFFKC-UHFFFAOYSA-N	316.810	2.940	70	40	DFIB	
CC(C)OCc1nn(C2CCCC2)cc1S(=O)(=O)Cl	408715473	RCZPFMAOOHPFKH-UHFFFAOYSA-N	306.815	2.851	70	40	DFIB	
CCCC[C@@H]1Oc2ccc(S(=O)(=O)Cl)cc2NC1=O	242498471	HGSJPSMJFFCTHP-NSHDSACASA-N	303.767	2.504	70	40	DFIB	
COc1ccc2c(c1)CCC[C@H]2NC(=O)[C@H]1CCCN(C)C1	216918889	HUWYGSIRTPRQGR-WMLDXEAASA-N	302.418	2.531	70	40	DFIB	
CC[C@@H](C)n1ncc(S(=O)(=O)Cl)c1COCC(C)C	408716676	PQESJRVFWKEUKL-SNVBAGLBSA-N	308.831	2.954	70	40	DFIB	
CCCCn1ncc(S(=O)(=O)Cl)c1CO[C@@H](C)CC	408716908	SOQJIJOVHLPGHT-JTQLQIEISA-N	308.831	2.926	70	40	DFIB	
O=S(=O)(NCCOc1ccccc1Cl)c1ccccc1	160086914	MYUBMLSRFQROEG-UHFFFAOYSA-N	311.790	2.697	70	40	DFIB	
COc1ccc(C(=O)NC[C@@](C)(O)c2cccs2)cc1F	217581116	XDYDEDBPDMUIBA-OAHLLOKOSA-N	309.362	2.533	70	40	DFIB	
CCCOCc1nn(C2CCCC2)cc1S(=O)(=O)Cl	408715172	CZGPVMFIPFOEGW-UHFFFAOYSA-N	306.815	2.852	70	40	DFIB	
COc1ccc(/C=C/C(=O)NCCC2CCN(C)CC2)cc1	216926908	UXVSKQCRJPOUOX-VMPITWQZSA-N	302.418	2.557	70	40	DFIB	
Cc1noc(CNC(=O)Nc2cccc(COC(C)C)c2C)n1	161078418	PDMUCERKYHOPSE-UHFFFAOYSA-N	318.377	2.933	70	40	DFIB	
CCCOc1ccccc1CCCNC(=O)[C@H]1CCCN(C)C1	216917198	KVZVFZAIOBHSRL-KRWDZBQOSA-N	318.461	2.866	70	40	DFIB	
O=S(=O)(Oc1ccc(OC(F)(F)F)cc1)C(F)(F)F	144810680	GJGDDTFFEWXSBH-UHFFFAOYSA-N	310.171	2.814	70	40	DFIB	
CCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)C(C)(C)C	95698168	CVFXUDIXVWMCDC-UHFFFAOYSA-N	319.810	2.997	70	40	DFIB	
CC(C)Oc1ccc(CNC(=O)CC2CCN(C)CC2)cc1	216901037	JKQOGXIGLMVMPU-UHFFFAOYSA-N	304.434	2.822	70	40	DFIB	
CCCCCCOC(=O)[C@@](F)(C(F)(F)F)S(=O)(=O)F	100015879	SLQQQUIGEJPECG-QMMMGPOBSA-N	312.256	2.637	70	40	DFIB	
Cc1cc(C)cc(CSCC(=O)NC2CCN(C)CC2)c1	216928601	XSWZOHXEJJKVOF-UHFFFAOYSA-N	306.475	2.747	70	40	DFIB	
CCOc1ccc(CCCNC(=O)CC2CCN(C)CC2)cc1	216903705	ZVHGSJZGSAVHSM-UHFFFAOYSA-N	318.461	2.866	70	40	DFIB	
C[C@@H]1CCCN(C(=O)Nc2ccc(S(=O)(=O)Cl)cc2)C1	95697877	RAQOTRWMEXOYHB-SNVBAGLBSA-N	316.810	2.878	70	40	DFIB	
O=C(c1cccc(S(=O)(=O)Cl)c1)N1CCCCCC1	100599854	JWTAZXIPOOFZSW-UHFFFAOYSA-N	301.795	2.630	70	40	DFIB	
COc1ccc2c(c1)CCC[C@@H]2NC(=O)[C@H]1CCCN(C)C1	216918861	HUWYGSIRTPRQGR-YOEHRIQHSA-N	302.418	2.531	70	40	DFIB	
COc1ccc2cc(C(=O)NC[C@@H](O)Cc3ccccc3)[nH]c2c1	217572956	UNSAOIXNYLPLEJ-HNNXBMFYSA-N	324.380	2.510	70	40	DFIB	
CCN1C(=O)CS[C@H]1c1cn(Cc2cccc(Cl)c2)nn1	216753415	DNWXVKWHESDHTF-AWEZNQCLSA-N	322.821	2.574	70	40	DFIB	
COc1ccc(CCNC(=O)Nc2ccn3nccc3c2)cc1	217959678	VAMUOBMZPKUBTF-UHFFFAOYSA-N	310.357	2.707	70	40	DFIB	
COc1ccc(NC(=O)C2CCCC2)cc1S(=O)(=O)Cl	59108314	MBDQESMDXPRCBS-UHFFFAOYSA-N	317.794	2.751	70	40	DFIB	
CN1CCC[C@@H](C(=O)NCCSCc2ccccc2F)C1	216912635	DHCUMMRKLHILCA-CYBMUJFWSA-N	310.438	2.517	70	40	DFIB	
CC(C)COCc1c(S(=O)(=O)Cl)cnn1CC(C)C	408716265	KSLXUQCYYNMBTM-UHFFFAOYSA-N	308.831	2.639	70	40	DFIB	
COC(=O)c1ccc(C(=O)N2[C@H]3CC[C@H]2CC(SC)C3)cc1	217649330	KOGXURODJGUBFF-KBPBESRZSA-N	319.426	2.972	70	40	DFIB	
COc1ccc(OCC(=O)NCCCc2ccc(F)cc2)cc1	217839373	UIEHGISUQTUXEE-UHFFFAOYSA-N	317.360	2.962	70	40	DFIB	
CN1CC[C@@H](CNC2CCC3(CC2)OCCO3)c2ccccc21	161337725	UFBOKVVHVFYZKI-HNNXBMFYSA-N	316.445	2.885	70	40	DFIB	
CC[C@H](C)OCc1nn(C(F)F)cc1S(=O)(=O)Cl	408715513	UVVJWYIQZCFAAI-LURJTMIESA-N	302.730	2.521	70	40	DFIB	
CC1(NC(=O)NC2CCN(Cc3ccsc3)CC2)CCC1	161296815	MYLGMRKPZFPIRK-UHFFFAOYSA-N	307.463	2.954	70	40	DFIB	
O=C(NCC[C@@H](O)c1ccsc1)c1cc(-c2ccco2)on1	217529734	AXWNIOUTRGSNJF-GFCCVEGCSA-N	318.354	2.850	70	40	DFIB	
Cc1nc(NC(=O)c2cccc3c2OCCO3)cc(C2CC2)n1	160058592	ZSKMWADNEJWRFW-UHFFFAOYSA-N	311.341	2.686	70	40	DFIB	
CN1CCC(CC(=O)NCCSCc2ccccc2F)CC1	216899429	HWXJFWCGKOQQOU-UHFFFAOYSA-N	324.465	2.907	70	40	DFIB	
COc1ccc(C)cc1[C@H](C)OC(=O)c1ccc(=O)n(C)c1	160201252	OWOMUZWEIXSIBA-LBPRGKRZSA-N	301.342	2.620	70	40	DFIB	
CN1CCC(CCNC(=O)CSCc2ccc(F)cc2)CC1	217019237	LLJCNVNZWXMMGM-UHFFFAOYSA-N	324.465	2.907	70	40	DFIB	
CCCC[C@H]1Oc2ccc(S(=O)(=O)Cl)cc2NC1=O	242498470	HGSJPSMJFFCTHP-LLVKDONJSA-N	303.767	2.504	70	40	DFIB	
Cn1cccc1[C@H](O)CCNC(=O)CCSc1ccccc1	217935231	OBBMINXPSUTLQJ-MRXNPFEDSA-N	318.442	2.747	70	40	DFIB	
Cc1noc(C)c1C(=O)NCCn1ccc(-c2ccsc2)n1	217888655	JDHHHKWYOZHQOU-UHFFFAOYSA-N	316.386	2.646	70	40	DFIB	
O=C(Nc1cccc(S(=O)(=O)F)c1)c1ccc([N+](=O)[O-])cc1	100071710	JIWJUYBAIGXURM-UHFFFAOYSA-N	324.289	2.505	70	40	DFIB	
CN1CCC[C@@H](C(=O)NCCSc2ccc(Cl)cc2)C1	216905917	AMZAHPHEWXHCMW-GFCCVEGCSA-N	312.866	2.890	70	40	DFIB	
CC[C@H](C)OCc1c(S(=O)(=O)Cl)cnn1C(F)F	408716924	SSGIIUFVGKLMOE-LURJTMIESA-N	302.730	2.521	70	40	DFIB	
COc1ccc(CCC(=O)NCCSC2CCOCC2)cc1	217701272	QFPHEZPAMBRJHU-UHFFFAOYSA-N	323.458	2.656	70	40	DFIB	
Cc1cc(C)cc(Nc2cc(N3CCN(C)CC3)nc(C)n2)c1	216848550	SPSBZDOYUKTDQC-UHFFFAOYSA-N	311.433	2.897	70	40	DFIB	
O=C(NCCc1ccccc1)NCC[C@H](O)c1ccsc1	217545519	KVAXPUZHIFVMTF-HNNXBMFYSA-N	304.415	2.714	70	40	DFIB	
Cc1nc(Nc2ccc(F)cc2F)cc(N2CCN(C)CC2)n1	216849408	COEXQTUBFKXRPW-UHFFFAOYSA-N	319.359	2.559	70	40	DFIB	
CN1CCC[C@@H](C(=O)NCCCSCc2ccc(F)cc2)C1	216917040	NWPVUKQWWGYDNW-OAHLLOKOSA-N	324.465	2.907	70	40	DFIB	
O=S(=O)(Cl)c1nc(-c2ccccc2)n(-c2ccccc2)n1	100186463	NTUATIDDRZKCBH-UHFFFAOYSA-N	319.773	2.862	70	40	DFIB	
Cc1cc(OC(=S)N(C)C)c(S(=O)(=O)F)cc1Cl	104162160	RKICJGAJGACXHV-UHFFFAOYSA-N	311.787	2.532	70	40	DFIB	
CCN1C(=O)CS[C@@H]1c1cn(Cc2ccc(Cl)cc2)nn1	216753477	IBCYMWTVNJLGAX-CQSZACIVSA-N	322.821	2.574	70	40	DFIB	
CC[C@@H](C)n1cc(S(=O)(=O)Cl)c(COCC(C)C)n1	408715545	VYAUHMUWVXCUAP-SNVBAGLBSA-N	308.831	2.954	70	40	DFIB	
CC[C@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccc(OC)c(OC)c1	216919277	MPKIQORIMPCTTE-CABCVRRESA-N	320.433	2.613	70	40	DFIB	
CC(C)Oc1cccc(CCCNC(=O)[C@@H]2CCCN(C)C2)c1	216913571	AGSMUFONMIGPIJ-QGZVFWFLSA-N	318.461	2.864	70	40	DFIB	
Cc1cccc(O[C@H](C)C(=O)NCCC2CCN(C)CC2)c1C	217025199	KDQMIZUARLPZQB-MRXNPFEDSA-N	318.461	2.919	70	40	DFIB	
O=C(CSC1CCCC1)Nc1cnn(CC2CCOCC2)c1	218196923	SNRKQGAEABMDPI-UHFFFAOYSA-N	323.462	2.924	70	40	DFIB	
C[C@H]1C[C@@H](S(=O)(=O)Cl)C[C@@H](C)N1C(=O)OC(C)(C)C	575441516	SKMMEWSMNZKCPF-MYJAWHEDSA-N	311.831	2.732	70	40	DFIB	
COc1ccc(S(=O)(=O)Cl)cc1-c1nc(C(C)C)no1	59825979	LTHLOZYCOAQITE-UHFFFAOYSA-N	316.766	2.796	70	40	DFIB	
O=S(=O)(Oc1cc(Br)ccc1F)C(F)(F)F	245482338	LFTPJCKBXJGWGP-UHFFFAOYSA-N	323.061	2.817	70	40	DFIB	
CCOc1cc(-c2nnc(N)o2)ccc1OCc1cccnc1	216844223	GEDJQMRWODKTMF-UHFFFAOYSA-N	312.329	2.692	70	40	DFIB	
Cc1ccc2c(c1S(=O)(=O)Cl)C(=O)c1ccccc1C2=O	100488432	UNKDMONJRYEFLO-UHFFFAOYSA-N	320.753	2.698	70	40	DFIB	
O=C(C1CC1)N1CCC[C@H](c2nnc(-c3ccc(F)cc3)o2)C1	216661892	KSAHPMDDTBSGJP-ZDUSSCGKSA-N	315.348	2.992	70	40	DFIB	
CCN1C(=O)CS[C@@H]1c1cn(Cc2cccc(Cl)c2)nn1	216753377	DNWXVKWHESDHTF-CQSZACIVSA-N	322.821	2.574	70	40	DFIB	
O=C(NCC[C@H](O)c1ccsc1)Nc1ccc2c(c1)OCO2	217546071	REHFSAFZMXTDGY-LBPRGKRZSA-N	320.370	2.722	70	40	DFIB	
CC[C@H](C)n1cc(S(=O)(=O)Cl)c(COCC(C)C)n1	408715543	VYAUHMUWVXCUAP-JTQLQIEISA-N	308.831	2.954	70	40	DFIB	
COc1cc(NC(=O)C2CCC2)c(C)cc1S(=O)(=O)Cl	218780995	TVSZXDVVZPUBHK-UHFFFAOYSA-N	317.794	2.670	70	40	DFIB	
CC[C@H](C)n1cc(S(=O)(=O)Cl)c(COCC(F)F)n1	408717385	ZGOHHFASSMRVGQ-ZETCQYMHSA-N	316.757	2.563	70	40	DFIB	
CC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(C)C2)cc1	216913657	DJRYWDCOOKQUHF-KRWDZBQOSA-N	318.461	2.864	70	40	DFIB	
CN1CCCC[C@@H]1c1nc(CCCNC(=O)OC(C)(C)C)no1	218377782	LIBYADDQELBOAZ-GFCCVEGCSA-N	324.425	2.684	70	40	DFIB	
F[B-](F)(F)c1cc(Br)cnc1Br	307004646	DTEXZGHXAQAEGY-UHFFFAOYSA-N	303.692	2.661	70	40	DFIB	
CCC(=O)N1CCC(c2nnc(-c3ccccc3F)o2)CC1	216630130	ROAFOXOGYYGNSC-UHFFFAOYSA-N	303.337	2.992	70	40	DFIB	
CC[C@@H](NC(=O)[C@@H]1CCCN(C)C1)c1ccc(OC)c(OC)c1	216919251	MPKIQORIMPCTTE-HUUCEWRRSA-N	320.433	2.613	70	40	DFIB	
CCOc1ccc(-c2noc(CC)n2)cc1S(=O)(=O)Cl	59826084	QKGKDLYIRWBBEC-UHFFFAOYSA-N	316.766	2.625	70	40	DFIB	
O=C(NC[C@@H]1CCCN1c1ccccc1)c1ccc2nc[nH]c2c1	217832013	DJDNYFOTHRFPKS-INIZCTEOSA-N	320.396	2.962	70	40	DFIB	
CCCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(C)C1	216917174	KVZVFZAIOBHSRL-QGZVFWFLSA-N	318.461	2.866	70	40	DFIB	
O=C(NC[C@H]1CCCN1c1ccccc1)c1ccc2c(c1)OCO2	217811417	UOHTVNOVKMTFJF-MRXNPFEDSA-N	324.380	2.814	70	40	DFIB	
O=S(=O)(Oc1ccc(F)c(Br)c1)C(F)(F)F	245482628	WHOPUFIUXJFYQU-UHFFFAOYSA-N	323.061	2.817	70	40	DFIB	
COc1ccc(C)cc1[C@@H](C)OC(=O)c1ccc(C)[nH]c1=O	160228546	XEOBWCJPHUZPRR-GFCCVEGCSA-N	301.342	2.918	70	40	DFIB	
CCOC(=O)c1cccc(NC(=O)CC2CCN(C)CC2)c1C	216899883	MOOVMMQSUVNZJQ-UHFFFAOYSA-N	318.417	2.842	70	40	DFIB	
CN1CCC(C(=O)NCCCSCc2ccccc2)CC1	216923614	CDGCKVMQOPTPRP-UHFFFAOYSA-N	306.475	2.768	70	40	DFIB	
CN(C)c1cccc(C(=O)NCC[C@H](O)c2ccsc2)c1	217528294	HEYCYSUSWNBRPQ-HNNXBMFYSA-N	304.415	2.668	70	40	DFIB	
O=S(=O)(c1cccc2cccnc12)N1[C@H]2C=CC[C@H]1CC2	218764500	AOONQLKNUGNUOQ-KBPBESRZSA-N	300.383	2.716	70	40	DFIB	
Cc1ccc(O[C@@H](C)C(=O)NCCC2CCN(C)CC2)cc1	217012499	AJWMEURDZVKVRH-HNNXBMFYSA-N	304.434	2.610	70	40	DFIB	
CCN1C(=O)CS[C@H]1c1cn(Cc2ccc(Cl)cc2)nn1	216753524	IBCYMWTVNJLGAX-AWEZNQCLSA-N	322.821	2.574	70	40	DFIB	
Cc1ccccc1O[C@@H](C)C(=O)NCCC1CCN(C)CC1	217022815	ZLNQXMDSXMWNSN-HNNXBMFYSA-N	304.434	2.610	70	40	DFIB	
Cc1cc(C)n(-c2nn3c(Cc4ccccc4)nnc3s2)n1	216755649	IQMWVBCNOIDNRN-UHFFFAOYSA-N	310.386	2.579	70	40	DFIB	
Cc1ccc(SCCCNC(=O)C2CCN(C)CC2)cc1	216923523	OOBXOTCHUVJGAO-UHFFFAOYSA-N	306.475	2.935	70	40	DFIB	
Cc1ccc(C)c(Nc2cc(N3CCN(C)CC3)nc(C)n2)c1	216848465	YYMTYTFWJVEGRE-UHFFFAOYSA-N	311.433	2.897	70	40	DFIB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(C)C2)cc1Cl	216915952	OTQFOBRRQPUERM-NSHDSACASA-N	324.808	2.797	70	40	DFIB	
CCC(=O)N1CCC[C@@H](c2nnc(-c3ccccc3OC)o2)C1	216651616	JMSHDFJTSKRKKR-GFCCVEGCSA-N	315.373	2.861	70	40	DFIB	
Cc1ccccc1OC[C@H](C)NC(=O)CC1CCN(C)CC1	216904048	HFYARFHXOVZMIO-HNNXBMFYSA-N	304.434	2.610	70	40	DFIB	
COc1ccc(Br)c(CNCc2cnn(C)c2C)c1	161200143	VAGUEHDCLFKITO-UHFFFAOYSA-N	324.222	2.789	70	40	DFIB	
COc1ccc2c(c1)CCC[C@@H]2NC(=O)CC1CCN(C)CC1	216905087	XJBORTCWVVFMHG-SFHVURJKSA-N	316.445	2.921	70	40	DFIB	
CN(C)c1cccc(C(=O)NCC[C@@H](O)c2ccsc2)c1	217528393	HEYCYSUSWNBRPQ-OAHLLOKOSA-N	304.415	2.668	70	40	DFIB	
CCc1ccc(S(=O)(=O)Nc2cc(C)n(C)n2)cc1CC	160319866	XRPUYLJYVSNEMI-UHFFFAOYSA-N	307.419	2.654	70	40	DFIB	
COc1ccc2c(c1)CCC[C@H]2NC(=O)[C@@H]1CCCN(C)C1	216918840	HUWYGSIRTPRQGR-RHSMWYFYSA-N	302.418	2.531	70	40	DFIB	
CN1CCC[C@H](C(=O)NCCCSCc2ccccc2)C1	216916612	OXXSEDRPGCKPBH-INIZCTEOSA-N	306.475	2.768	70	40	DFIB	
CN1CCC(C(=O)NCCCSCc2ccc(F)cc2)CC1	216923848	ZYWKMMMWMAQJCP-UHFFFAOYSA-N	324.465	2.907	70	40	DFIB	
O=C(c1ccccc1)c1ccc2[nH]c(S(=O)(=O)Cl)nc2c1	97957337	GFPNBRWSQMHDBK-UHFFFAOYSA-N	320.757	2.721	70	40	DFIB	
Cc1ccccc1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1	217670178	AGOWFKYKNZHBFK-UHFFFAOYSA-N	318.380	2.951	70	40	DFIB	
CC(C)CC(=O)N1CCCc2cc(S(=O)(=O)Cl)ccc21	103604316	HBIBTEFORCONDH-UHFFFAOYSA-N	315.822	2.939	70	40	DFIB	
O=C(c1ccc(=O)[nH]c1)N1CCCC[C@@H](c2ccc(F)cc2)C1	217491207	IUMRZYYOTREWBY-OAHLLOKOSA-N	314.360	2.924	70	40	DFIB	
CN1CCC[C@@H](C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C1	159889353	ZFDSHOINQJETMO-HIFRSBDPSA-N	302.418	2.747	70	40	DFIB	
COc1cc(N)c(CC(=O)Nc2ccc(F)cc2)cc1OC	217671892	LUAXJTDXZMZRMO-UHFFFAOYSA-N	304.321	2.606	70	40	DFIB	
CC[C@H](NC(=O)[C@H]1CCCN(C)C1)c1ccc(OC)c(OC)c1	216919321	MPKIQORIMPCTTE-GJZGRUSLSA-N	320.433	2.613	70	40	DFIB	
c1ccc(C[C@@H](NCCc2ccc3c(c2)OCO3)C2CC2)nc1	161155704	HKTCMXNUKJTJBI-QGZVFWFLSA-N	310.397	2.964	70	40	DFIB	
CCN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2Cl)nn1	216753266	ZHCCNYPGHDLLKU-CQSZACIVSA-N	322.821	2.574	70	40	DFIB	
COc1cc(NC(=O)C(C)C)c(C)cc1S(=O)(=O)Cl	218749059	PEWRHDDHDUCQLM-UHFFFAOYSA-N	305.783	2.526	70	40	DFIB	
Cc1ccccc1Cn1cc([C@@H]2OCCN2Cc2ccco2)nn1	216779439	GQMFGGPPGARZIG-SFHVURJKSA-N	324.384	2.759	70	40	DFIB	
O=C(OCc1ccccc1)c1ccc(S(=O)(=O)Cl)cc1	197091210	SNHZVLCTLMSLKW-UHFFFAOYSA-N	310.758	2.971	70	40	DFIB	
CN(C(=O)Oc1ccccc1)c1ccc(S(=O)(=O)F)cc1	104170338	JGCJWINZVHURMZ-UHFFFAOYSA-N	309.318	2.980	70	40	DFIB	
O=C(/C=C/c1cccs1)NCCn1ccnc1-c1ccccn1	217857455	DBLZWDHEIIZCOO-VOTSOKGWSA-N	324.409	2.836	70	40	DFIB