smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(C)C(=O)[C@@H](S)CC[C@@H](S)C(=O)N(C)C	5420230	LSYPXHJSNBNQFC-OCAPTIKFSA-N	264.416	0.540	30	30	CCEC	
COC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1O	307686929	DFQKHXHESMBCHQ-UHFFFAOYSA-N	279.101	0.873	30	30	CCEC	
N#Cc1ccc(S(=O)(=O)N[C@H]2CCCCNC2=O)cc1	142026	AIANRPXVPWSBOY-LBPRGKRZSA-N	293.348	0.505	30	30	CCEC	
CC(C)=CC(=O)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	102932099	GZWDTRFQWGOSEP-HZQMYPQZSA-N	263.249	0.349	30	30	CCEC	
CN(C)C=CC(=O)c1cnc2scnn2c1=O	2265279311	PYZHEIZHAFANPY-UHFFFAOYSA-N	250.283	0.409	30	30	CCEC	
C#CCN/C(=N\C#N)NCCSCc1nc[nH]c1C	11616902	KEDVUOWPLAHMLZ-UHFFFAOYSA-N	276.369	0.601	30	30	CCEC	in-man
O=C(CCCCC(=O)OC[C@@H]1CO1)OC[C@@H]1CO1	1841043	KBWLNCUTNDKMPN-UWVGGRQHSA-N	258.270	0.431	30	30	CCEC	
C[C@H]1CC2=C(C(=O)c3c(O)cc(O)cc3C2=O)[C@@H](O)O1	14767006	NNXPHSFVRRTOJM-UWORMDEDSA-N	276.244	0.901	30	30	CCEC	
Cc1c2c(c(C)c3c1=CC(=O)C(O)=C3)=CC(=O)C(O)=C2	96332082	CDZGKZHPDJXUDO-UHFFFAOYSA-N	268.268	0.828	30	30	CCEC	
C#CCCC1(CC(=O)SCCNC(C)=O)OCCO1	2265347417	CQLAIXGTCQTSST-UHFFFAOYSA-N	285.365	0.929	30	30	CCEC	
COC(=O)c1sccc1-n1cc(C#N)c(=O)n(C)c1=O	169805	AFMYPUYQNVQCCQ-UHFFFAOYSA-N	291.288	0.256	30	30	CCEC	
Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2O)cc1	139821230	TUJUSSDYSGSBET-WDEREUQCSA-N	286.305	0.377	30	30	CCEC	
Cn1nnnc1SCC(=O)Nc1ccccc1C#N	172976	NVXNBIRDCNOSBZ-UHFFFAOYSA-N	274.309	0.813	30	30	CCEC	
O=C(CCCCC(=O)OC[C@H]1CO1)OC[C@H]1CO1	5191951	KBWLNCUTNDKMPN-NXEZZACHSA-N	258.270	0.431	30	30	CCEC	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCCNC2=O)cc1	142028	AIANRPXVPWSBOY-GFCCVEGCSA-N	293.348	0.505	30	30	CCEC	
C[C@]1(C(=O)OC[C@@H]2CO2)CC=CC[C@@H]1C(=O)OC[C@H]1CO1	255970672	DYNNWXBMMDAYBS-ZAZJYDDPSA-N	296.319	0.843	30	30	CCEC	
CN1CCN(c2ccccc2/C=N\NC(N)=S)CC1	12369266	IHAMVLUPBYOCKF-GDNBJRDFSA-N	277.397	0.606	30	30	CCEC	
CC(C)(C)OC(=O)N1CC[C@H]1COS(C)(=O)=O	113941366	FADLBXSRJCTIPY-QMMMGPOBSA-N	265.331	0.972	30	30	CCEC	
CCN1C(=O)[C@]2(CCNC2)NC1=NC(=O)OC(C)(C)C	328578837	XIULHBMGPWNMLX-CYBMUJFWSA-N	282.344	0.461	30	30	CCEC	
C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2C(=C)[C@@H](O)C[C@@H]12	5157408	LWOZDCFSMDBOSA-AQEIEYEASA-N	280.320	0.155	30	30	CCEC	biogenic
CS(=O)(=O)c1ccc(C=NNC(N)=S)cc1	12671341	WJYQUHHWXXMQPO-UHFFFAOYSA-N	257.340	0.257	30	30	CCEC	
O=C(OC[C@@H]1CO1)c1ccccc1C(=O)OC[C@H]1CO1	1849816	JRPRCOLKIYRSNH-AOOOYVTPSA-N	278.260	0.798	30	30	CCEC	
Cc1cc(/C(N)=N/OC(=O)c2snnc2C)no1	4394596	MPYNWNJAUFAKRB-UHFFFAOYSA-N	267.270	0.620	30	30	CCEC	
Cc1cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])o2)no1	8556462	QDLVJNHEKLYDLT-UHFFFAOYSA-N	280.196	0.962	30	30	CCEC	
Cc1cc(C)n2nc(SC/C(N)=N/O)nc2n1	4393768	BIYOGLXHGOKMQB-UHFFFAOYSA-N	252.303	0.580	30	30	CCEC	
COC(=O)c1sccc1N/N=C(\C#N)S(C)(=O)=O	125862	OOGAPDPPVHJYGJ-KPKJPENVSA-N	287.322	0.828	30	30	CCEC	
O=C(OC[C@@H]1CO1)c1ccc(C(=O)OC[C@@H]2CO2)cc1	1082297	NEPKLUNSRVEBIX-RYUDHWBXSA-N	278.260	0.798	30	30	CCEC	
COc1cc(OC)c(OC)cc1/C=N/N=C(N)N	4342957	BYQHPUHIHPETOQ-MKMNVTDBSA-N	252.274	0.320	30	30	CCEC	
N#Cc1c(NCCO)ccc([N+](=O)[O-])c1NCCO	4306526	QGBZZLLYHLIVEP-UHFFFAOYSA-N	266.257	0.275	30	30	CCEC	
CN1C(=O)[C@]2(CCNC2)NC1=NC(=O)OC(C)(C)C	328578116	ABWJUXIOJKETDW-GFCCVEGCSA-N	268.317	0.071	30	30	CCEC	
CC(C)(C)OC(=O)N1CC(C#N)(N2CCNCC2)C1	92594883	ISBXHLYBBQDCJT-UHFFFAOYSA-N	266.345	0.405	30	30	CCEC	
COc1cccc(C2(C)[C@H](C#N)C(=O)NC(=O)[C@H]2C#N)c1	4394941	NPCGYISYZNPYHX-VXGBXAGGSA-N	283.287	0.889	30	30	CCEC	
CC1(C)OB(c2[nH]nc3c2COCC3)OC1(C)C	206064082	NRGAUDWAMIXZFA-UHFFFAOYSA-N	250.107	0.782	30	30	CCEC	
C[C@]1(C(=O)OC[C@@H]2CO2)CC=CC[C@H]1C(=O)OC[C@H]1CO1	255970671	DYNNWXBMMDAYBS-YXMPFFBPSA-N	296.319	0.843	30	30	CCEC	
COc1ccccc1/N=C1/NC(CO)(CO)CS1	102839	LJXDMLVQYVYWEX-UHFFFAOYSA-N	268.338	0.743	30	30	CCEC	
CN/C(C)=C(\C(=O)OC)C(=O)c1c([N+](=O)[O-])c(C)nn1C	100376891	DRHWBNQXYAMIBY-VURMDHGXSA-N	296.283	0.486	30	30	CCEC	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@@H]1CC[C@@](C)(O)[C@H]21	257514347	POOWACKONHGRLI-IXVRQFPMSA-N	282.336	0.377	30	30	CCEC	
CC1(C)OB(c2cnn(C[C@@H]3CCO3)c2)OC1(C)C	616568796	DFEHGJDKLCNTOM-NSHDSACASA-N	264.134	0.971	30	30	CCEC	
O=C(OC[C@H]1CO1)c1cccc(C(=O)OC[C@H]2CO2)c1	2029516	ZXOATMQSUNJNNG-VXGBXAGGSA-N	278.260	0.798	30	30	CCEC	
Cc1ccc(S(=O)(=O)ON2C(=O)CNC2=O)cc1	3170829	FBDTWGRNKHZZSC-UHFFFAOYSA-N	270.266	0.167	30	30	CCEC	
c1ccc(B2OC[C@H]3OB(c4ccccc4)OC[C@@H]3O2)cc1	195773099	NCZREWJCYUGYEH-IYBDPMFKSA-N	293.924	0.608	30	30	CCEC	
C=CCNS(=O)(=O)c1ccc(CC(=O)O)s1	20011293	XJXBTVRDYPJRJL-UHFFFAOYSA-N	261.324	0.840	30	30	CCEC	
O=C1N(C[C@@H]2CO2)C(=O)C2(CCCCC2)N1C[C@H]1CO1	5188978	MHVHSPJEOYGUMB-MNOVXSKESA-N	280.324	0.751	30	30	CCEC	
O=C1NC(=N[C@@H](CO)C(=O)O)SC1=Cc1ccco1	2265271979	UDANKBHASRWZOK-ZETCQYMHSA-N	282.277	0.285	30	30	CCEC	
COc1cc(NC(C)=O)ccc1/C=N/NC(N)=S	129334	GLZQBMKFEGVXJY-AWNIVKPZSA-N	266.326	0.821	30	30	CCEC	
Cc1cc(C(=O)O/N=C(\N)c2cc(C)on2)no1	4394601	BEIQEVPNLWMQDF-UHFFFAOYSA-N	250.214	0.757	30	30	CCEC	
C[C@@H]1C[C@@H]2OC(=O)[C@](O)(CO)[C@@H]2C[C@@]2(C)C(=O)C=C[C@H]12	257402091	CZSKPULURGIUQE-FBTNWIDXSA-N	280.320	0.443	30	30	CCEC	
CC(=O)O[C@H]1COC=C1/C=C/C(=O)NC1=C(O)CCC1=O	223612296	SMRZUCOYVJWDII-PWFBRDGFSA-N	293.275	0.637	30	30	CCEC	
CCCN/C(=N/c1cn(C)c(=O)n(C)c1=O)SC	3623927	YNKQMQUZWZHGRN-UHFFFAOYSA-N	270.358	0.434	30	30	CCEC	
C[C@@H]1C[C@@H]2OC(=O)[C@](O)(CO)[C@@H]2C[C@@]2(C)C(=O)C=C[C@@H]12	257402092	CZSKPULURGIUQE-GNZOILPCSA-N	280.320	0.443	30	30	CCEC	
CN(C)C=CC(=O)c1cnc2n(c1=O)CCS2	2265271903	COWHMGVDJSMPII-UHFFFAOYSA-N	251.311	0.607	30	30	CCEC	
C[C@H](CN1C(=O)N(C[C@@H]2CO2)C(C)(C)C1=O)OC[C@@H]1CO1	1850553	OQAPYXJOOYQXDV-GMTAPVOTSA-N	298.339	0.232	30	30	CCEC	
CNC1=C2C(=O)C=CC(NC)=C2C(=O)C(Cl)=C1	59269441	QDZYGMLRYFGURB-UHFFFAOYSA-N	250.685	0.778	30	30	CCEC	
CS(=O)(=O)O[C@H]1CCC[C@@H](S(C)(=O)=O)C1	74942277	WTAQJAJJNNJOPU-JGVFFNPUSA-N	256.345	0.318	30	30	CCEC	in-vitro
Cn1c(=O)[nH]c(N)c(/C=N/Nc2ccccc2)c1=O	7036649	BUMIPYTTYGVXTG-VGOFMYFVSA-N	259.269	0.102	30	30	CCEC	
CNC(=O)O/N=C/c1nn(C)cc1Br	77894	KMXULCQZSYCLSW-XCVCLJGOSA-N	261.079	0.873	30	30	CCEC	
CC(C)=CC(=O)ON1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	102932102	GZWDTRFQWGOSEP-OYBPUVFXSA-N	263.249	0.349	30	30	CCEC	
CC(C)(C)OC(=O)N1CC(n2cc(C#N)c(O)nc2=O)C1	409442572	XGPIXMMRPGDDHY-UHFFFAOYSA-N	292.295	0.612	30	30	CCEC	
C[C@@H]1C[C@@H]2OC(=O)[C@](O)(CO)[C@@H]2C[C@]2(C)C(=O)C=C[C@@H]12	257402094	CZSKPULURGIUQE-XGLDLVNPSA-N	280.320	0.443	30	30	CCEC	
N/C(=N\NS(=O)(=O)c1ccccc1)c1cnccn1	4394857	XRTXEDXBZCAGKN-UHFFFAOYSA-N	277.309	0.075	30	30	CCEC	
C/C(=N/OCC(=O)N1CCOCC1)c1ccc(N)cc1	5179101	CWZFGFSRKAOHNJ-WJDWOHSUSA-N	277.324	0.868	30	30	CCEC	
O=C(OC[C@@H]1CO1)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)OC[C@@H]1CO1	255986148	LSELIYBTFJVUSX-MCDVFOBDSA-N	294.303	0.309	30	30	CCEC	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@@H]1CC[C@](C)(O)[C@H]21	257514349	POOWACKONHGRLI-XJIFNNGISA-N	282.336	0.377	30	30	CCEC	
CCOC(=O)[C@H](C(=O)Nc1ccccc1)[N+](=O)[O-]	3119808	QWJJALSWIXYNAU-VIFPVBQESA-N	252.226	0.834	30	30	CCEC	
CC(=O)O[C@@H](C#N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O	12367779	ITEUQZLYCRUISX-RNWYCLNJSA-N	299.279	0.250	30	30	CCEC	
CC1(C)C(=NNC(N)=S)C(C)(C)C1=NNC(N)=S	1995747	KSUFJHSFYCATLI-UHFFFAOYSA-N	286.430	0.431	30	30	CCEC	
CC(=O)O[C@H]1[C@@H]([C@@H](C#N)OC(C)=O)O[C@@H]2OC(C)(C)O[C@H]12	4371149	ITEUQZLYCRUISX-RMPHRYRLSA-N	299.279	0.250	30	30	CCEC	
C[C@]1([N+](=O)[O-])C(=O)N=C(O)N[C@H]1OC(=O)c1ccccc1	33885057	KFYWSDFWOFKPLT-JQWIXIFHSA-N	293.235	0.249	30	30	CCEC	
CS(=O)(=O)N(c1cccc(C#N)c1)S(C)(=O)=O	150509	SPGLAIFUYTVUBB-UHFFFAOYSA-N	274.323	0.284	30	30	CCEC	
CCOC(=O)[C@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O	5114830	ZWNGEJXPRFXVOE-GFCCVEGCSA-N	270.237	0.225	30	30	CCEC	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@@H]1CC[C@](C)(O)[C@@H]21	257514348	POOWACKONHGRLI-QHPSELELSA-N	282.336	0.377	30	30	CCEC	
COc1ccc(OC)c(S(=O)(=O)/N=C/N(C)C)c1	4323031	RUYAABZMFJVZJG-XYOKQWHBSA-N	272.326	0.982	30	30	CCEC	
CC1(C)OB(c2cnn(C[C@H]3CCO3)c2)OC1(C)C	616568794	DFEHGJDKLCNTOM-LLVKDONJSA-N	264.134	0.971	30	30	CCEC	
CCOC(=O)[C@@H](C(=O)Nc1ccccc1)[N+](=O)[O-]	3119807	QWJJALSWIXYNAU-SECBINFHSA-N	252.226	0.834	30	30	CCEC	
CS(=O)(=O)NC(=O)c1ccc2[nH]nc(C#N)c2c1	953069868	KQFWFGBCIJPQBD-UHFFFAOYSA-N	264.266	0.124	30	30	CCEC	
CC(C)(C)OC(=O)NOC(=O)C1CCS(=O)(=O)CC1	38804924	KMILQFIBQCEUMS-UHFFFAOYSA-N	293.341	0.794	30	30	CCEC	
COc1cccc([C@]2(C)[C@@H](C#N)C(=O)NC(=O)[C@H]2C#N)c1	248248369	NPCGYISYZNPYHX-JYAVWHMHSA-N	283.287	0.889	30	30	CCEC	
O=C(OC[C@H]1CO1)c1ccc(C(=O)OC[C@H]2CO2)cc1	1082294	NEPKLUNSRVEBIX-VXGBXAGGSA-N	278.260	0.798	30	30	CCEC	
CN1CCN(C(=O)OC(C)(C)C)C[C@H]1/C(N)=N/O	238854045	MIUGCVJUQPEOQA-QMMMGPOBSA-N	258.322	0.284	30	30	CCEC	
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14880618	HEGSGKPQLMEBJL-XGFWRYKXSA-N	292.372	0.163	30	30	CCEC	
C=Cc1ccc([B-]23OC(=O)C[N+]2(C)CC(=O)O3)cc1	2265385669	BBBFUSCXYALCSC-UHFFFAOYSA-N	259.070	0.036	30	30	CCEC	
O=C1N(C[C@@H]2CO2)C(=O)C2(CCCCC2)N1C[C@@H]1CO1	5188966	MHVHSPJEOYGUMB-GHMZBOCLSA-N	280.324	0.751	30	30	CCEC	
CC(C)(C)OC(=O)N1CCC(O)(C#CCO)CC1	141171779	ANNSTPFGYVGOIX-UHFFFAOYSA-N	255.314	0.744	30	30	CCEC	
C[C@]1(C(=O)OC[C@@H]2CO2)CC=CC[C@@H]1C(=O)OC[C@@H]1CO1	6032050	DYNNWXBMMDAYBS-OHTBPHCPSA-N	296.319	0.843	30	30	CCEC	
Cc1nn(C)cc1/C=N/Nc1ncnc2c1cnn2C	4324155	ZIXBHQHULKJKSK-SYZQJQIISA-N	270.300	0.851	30	30	CCEC	
CCCOC(=O)[C@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O	98090217	SGDCBRHHICWCPX-CYBMUJFWSA-N	284.264	0.615	30	30	CCEC	
CCCn1c(=O)c(C#N)nn(-c2ccccc2)c1=O	170618	ZZEVSYSJZQTGSP-UHFFFAOYSA-N	256.265	0.676	30	30	CCEC	
COCCSC(F)(F)COS(C)(=O)=O	2265384777	XEJZWLCKPPYXRO-UHFFFAOYSA-N	250.288	0.935	30	30	CCEC	
CN/C(=N\C(C)=O)NCCSCc1nc[nH]c1C	96341724	DZNBKXXMUCFXQH-UHFFFAOYSA-N	269.374	0.663	30	30	CCEC	
CN1CCN(CN(O)C(=O)c2ccc(F)cc2)CC1	22593515	CWQLKDMTAQKSEX-UHFFFAOYSA-N	267.304	0.862	30	30	CCEC	
CS(=O)(=O)OCCCN1C(=O)c2ccccc2C1=O	72236165	SVLMCKOHWFVIKM-UHFFFAOYSA-N	283.305	0.649	30	30	CCEC	
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1cc(N)ncn1	584654363	ZLDFVEOEPGYRPF-MNOVXSKESA-N	288.355	0.646	30	30	CCEC	
CN(C)C=CC(=O)C1=C(c2ccccc2)[C@@](C)(O)NC1=O	2265279297	LZWDMUNBEMXEHR-MRXNPFEDSA-N	286.331	0.923	30	30	CCEC	
COC(=O)[C@]1(O)Cc2cc(Cl)ccc2/C1=N\N	95830605	JCVOGCGLEKVMAX-LUHPIMIVSA-N	254.673	0.463	30	30	CCEC	
O=C1N(CCO)CCN1/N=C/c1ccc([N+](=O)[O-])o1	1804	VDDRCCQKLVNYHQ-YRNVUSSQSA-N	268.229	0.252	30	30	CCEC	in-man
O=C(OC[C@@H]1CO1)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)OC[C@H]1CO1	255986147	LSELIYBTFJVUSX-DVWMECQTSA-N	294.303	0.309	30	30	CCEC	
C/N=C(/NCCSCc1nc[nH]c1C)NC(N)=O	5116132	GWWANUFLANSTTA-UHFFFAOYSA-N	270.362	0.195	30	30	CCEC	in-vitro
NC(=S)N/N=C\Cc1nnnn1-c1ccc(Cl)cc1	4369123	HSMFLMZHXLMQJD-MLPAPPSSSA-N	295.759	0.677	30	30	CCEC	
CC(=O)C[C@]1(C(=O)OC(C)C)OC(=O)C(O)=C1C(C)=O	38642486	KUXMLWMHNHWAKG-ZDUSSCGKSA-N	284.264	0.614	30	30	CCEC	
CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	14140466	FTSCEGKYKXESFF-CBBWQLFWSA-N	289.416	0.496	30	30	CCEC	
NC(N)=NC(=O)c1nc(Cl)cnc1NCC1CC1	6091405	OSUKTVSLIHVJKJ-UHFFFAOYSA-N	268.708	0.366	30	30	CCEC	
CSC(=N\C#N)/N=c1/nc(SC)n(C)n1C	4697602	CMKPQRPZRXQMGP-LXQMTTSMSA-N	256.360	0.581	30	30	CCEC	
CCOCn1cc(B2OC(C)(C)C(C)(C)O2)nn1	394507440	HTQRIDKDZUVIOG-UHFFFAOYSA-N	253.111	0.571	30	30	CCEC	
COC(=O)CS(=O)(=O)C(C#N)=NNc1ccc(C)cc1	1082840167	NLXBBWKYVORBIF-UHFFFAOYSA-N	295.320	0.832	30	30	CCEC	
CN(C)C(=O)[C@H](S)CC[C@@H](S)C(=O)N(C)C	96347703	LSYPXHJSNBNQFC-HTQZYQBOSA-N	264.416	0.540	30	30	CCEC	
O=C(c1ccco1)[C@@](O)(c1cc(O)co1)[N+](=O)[O-]	223667618	HEEHIHQJUQCBHG-JTQLQIEISA-N	253.166	0.883	30	30	CCEC	
CCOC(=O)/C(=C/C(=O)C(F)(F)F)N1CCOCC1	675050616	CFJDAKFQSAJPME-FPLPWBNLSA-N	281.230	0.897	30	30	CCEC	
O=C(OC[C@H]1CO1)c1ccccc1C(=O)OC[C@H]1CO1	1849814	JRPRCOLKIYRSNH-NXEZZACHSA-N	278.260	0.798	30	30	CCEC	
CC(C)(O)C(C)(C)OB(O)c1ccc(C#N)cc1F	200321807	ANJVUZVYKZMITK-UHFFFAOYSA-N	265.093	0.951	30	30	CCEC	
COc1cccc(C2(C)[C@@H](C#N)C(=O)NC(=O)[C@@H]2C#N)c1	4394940	NPCGYISYZNPYHX-RYUDHWBXSA-N	283.287	0.889	30	30	CCEC	
CC(=O)O[C@@H]1COC=C1/C=C/C(=O)NC1=C(O)CCC1=O	223612240	SMRZUCOYVJWDII-ROLFPQFPSA-N	293.275	0.637	30	30	CCEC	
CN/C(C)=C(\C(=O)OC)C(=O)c1snnc1C	100377287	FVOYDSOYJVRELP-ALCCZGGFSA-N	255.299	0.696	30	30	CCEC	
CNC(=O)O/N=C(\C)Cc1nnn(-c2cc(C)on2)n1	4323280	CBYNLYXNUNYDJZ-MKMNVTDBSA-N	279.260	0.233	30	30	CCEC	
CS(=O)(=O)O[C@@H]1CCC[C@@H](S(C)(=O)=O)C1	74942280	WTAQJAJJNNJOPU-HTQZYQBOSA-N	256.345	0.318	30	30	CCEC	in-vitro
O=CCOCCOCCON1C(=O)c2ccccc2C1=O	223171764	AZGOFWCZAWGSOJ-UHFFFAOYSA-N	293.275	0.446	30	30	CCEC	
O=C(OC[C@@H]1CO1)c1ccc(C(=O)OC[C@H]2CO2)cc1	18124941	NEPKLUNSRVEBIX-TXEJJXNPSA-N	278.260	0.798	30	30	CCEC	
O=C(O)[C@@H](C(=O)ON1C(=O)CCC1=O)c1ccc(O)cc1	111892244	YURJEDJHWHEGRT-NSHDSACASA-N	293.231	0.168	30	30	CCEC	
CNC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1	953030436	IHZIOXFEOOIGIZ-UHFFFAOYSA-N	251.095	0.370	30	30	CCEC	
COCCOCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1	204169840	KKUWOLYIENWABE-UHFFFAOYSA-N	296.176	0.845	30	30	CCEC	
CCOC(=O)/C(=C/c1ncc([N+](=O)[O-])n1C)C(C)=O	1990	GCHKUUOPYMFGEY-VMPITWQZSA-N	267.241	0.864	30	30	CCEC	in-man
C=C(C)C(=O)NCCC[N+](C)(C)CCS(=O)(=O)O	224309107	RKRHIWGCASBILN-UHFFFAOYSA-O	279.382	0.033	30	30	CCEC	
CON=C[C@@H](C#N)c1ccc([C@@H](C#N)C=NOC)nn1	254657230	JVNHDTKAILAKJL-AOOOYVTPSA-N	272.268	0.955	30	30	CCEC	
CN(C)C=C(C=[N+](C)C)S(=O)(=O)C(F)(F)F	2265385502	BOQMYGCLQWIMLM-UHFFFAOYSA-N	259.273	0.667	30	30	CCEC	
COCCCNC(=S)N/N=C/c1ccccn1	3161846	QOLLEAFVYMAHTM-NTEUORMPSA-N	252.343	0.916	30	30	CCEC	
CC1(C)OB(c2cnc(N3CCOCC3)cn2)OC1(C)C	198085011	VIKHOGFHLCSSDL-UHFFFAOYSA-N	291.160	0.612	30	30	CCEC	
C[C@H](CN1C(=O)N(C[C@H]2CO2)C(C)(C)C1=O)OC[C@H]1CO1	255992839	OQAPYXJOOYQXDV-VWYCJHECSA-N	298.339	0.232	30	30	CCEC	
O=C(C=CN1C[C@@H](O)CO1)c1ccc([N+](=O)[O-])cc1	2265270105	WUMUPUMRGYEAQT-LLVKDONJSA-N	264.237	0.899	30	30	CCEC	
Cc1ccc(B2OCCNCCO2)cc1[N+](=O)[O-]	394657282	ZQIHUTGLWFHAFG-UHFFFAOYSA-N	250.063	0.235	30	30	CCEC	
Cc1ncc(CO)c(C=NNc2cnccn2)c1O	912958523	APNFZMJPTNADCK-UHFFFAOYSA-N	259.269	0.824	30	30	CCEC	
CCOC(=O)Cn1c(=O)c(C#N)cn(C(C)C)c1=O	169673	KMGGZXYSRIQEQT-UHFFFAOYSA-N	265.269	0.026	30	30	CCEC	
C[S+](C)CCOC(=O)CCC(=O)OCC[S+](C)C	33986122	WNKVQVFEQFITIN-UHFFFAOYSA-N	296.454	0.609	30	30	CCEC	
C[C@@H]1C[C@@H]2OC(=O)[C@](O)(CO)[C@@H]2C[C@]2(C)C(=O)C=C[C@H]12	257402093	CZSKPULURGIUQE-STNJXGOFSA-N	280.320	0.443	30	30	CCEC	
C#CCOc1ccc(N)cc1C(=O)N1CCOCC1	3627140	RWQJFPLSEUUFFS-UHFFFAOYSA-N	260.293	0.753	30	30	CCEC	
Cc1ccc(S(=O)(=O)N/N=C(\N)c2cnccn2)cc1	8536244	HHYYGVCSXLDIDX-UHFFFAOYSA-N	291.336	0.384	30	30	CCEC	
O=C(OC[C@@H]1CO1)c1cccc(C(=O)OC[C@H]2CO2)c1	18256002	ZXOATMQSUNJNNG-TXEJJXNPSA-N	278.260	0.798	30	30	CCEC	
NC1=C2C(=O)C=CC(N)=C2C(=O)C(Br)=C1	136807359	KKPTZVRKEMTFIM-UHFFFAOYSA-N	267.082	0.412	30	30	CCEC	
COS(=O)(=O)[C@@H]1CC(=O)c2ccccc2C1=O	5998111	WFEAYFQQLBGKJE-SNVBAGLBSA-N	254.263	0.801	30	30	CCEC	
COC(=O)c1ccccc1S(=O)(=O)/N=C(/N)O	5997568	SRCPGSKDFKGYHP-UHFFFAOYSA-N	258.255	0.035	30	30	CCEC	
N#Cc1c(F)cccc1NC(=O)COCC(=O)O	156332	NVOBWMGWRSZQSN-UHFFFAOYSA-N	252.201	0.737	30	30	CCEC	
CC1(C)OB(c2cnc3c(c2)C(=O)NC3)OC1(C)C	306516010	XHYDIIWBPLGKRY-UHFFFAOYSA-N	260.102	0.624	30	30	CCEC	
CCCNC(=O)[C@@H](C)NC(=O)c1csc(C#CCN)c1	93976050	PXXKSGCYEPBVFT-SNVBAGLBSA-N	293.392	0.703	30	30	CCEC	
O=C(OC[C@H]1CO1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)OC[C@@H]1CO1	255986149	LSELIYBTFJVUSX-NFXCPBFJSA-N	294.303	0.309	30	30	CCEC	
CC(C)=CC(=O)ON1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1	102932106	GZWDTRFQWGOSEP-YJFSRANCSA-N	263.249	0.349	30	30	CCEC	
CN=C(C[N+](=O)[O-])NNC=C1OC(=O)c2ccccc21	2265276521	SWNSUJILLBBSPL-UHFFFAOYSA-N	276.252	0.555	30	30	CCEC	
CC1(C)O[C@@H]([C@H](O)[C@H]2COC(C)(C)O2)[C@@H](/C=N/O)O1	138547411	GCYSHDWLKNPSBV-ROYDYOKESA-N	275.301	0.479	30	30	CCEC	
CCCOC(=O)[C@@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O	98090216	SGDCBRHHICWCPX-ZDUSSCGKSA-N	284.264	0.615	30	30	CCEC	
C[C@@]1([N+](=O)[O-])C(=O)N=C(O)N[C@@H]1OC(=O)c1ccccc1	33885058	KFYWSDFWOFKPLT-ZYHUDNBSSA-N	293.235	0.249	30	30	CCEC	
CS(=O)(=O)O[C@H]1C[C@@H](n2cc([N+](=O)[O-])cn2)C1	584883056	GUPHVWGAPMJZTC-WRXNHJIOSA-N	261.259	0.471	30	30	CCEC	
CS(=O)(=O)O[C@@H]1CCC[C@H](S(C)(=O)=O)C1	74942281	WTAQJAJJNNJOPU-SFYZADRCSA-N	256.345	0.318	30	30	CCEC	in-vitro
C=C(C)C(=O)OCCOCCN1C(=O)C(C)=C(C)C1=O	33608989	BBCPYOJPFVNCMM-UHFFFAOYSA-N	281.308	0.828	30	30	CCEC	
CC(C)=NCCNCCNCCNCCN=C(C)C	22590778	RNSVADAHBNMOEI-UHFFFAOYSA-N	269.437	0.717	30	30	CCEC	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@@H]1CC[C@@](C)(O)[C@@H]21	257514350	POOWACKONHGRLI-ZVUWWECISA-N	282.336	0.377	30	30	CCEC	
CC1(C)C/C(=N\NC(N)=S)C/C(=N/NC(N)=S)C1	38811100	KKXVDQUQEHMUKO-POIBIGJCSA-N	286.430	0.575	30	30	CCEC	
C=CCOc1ccc(S(N)(=O)=O)cc1C(=O)O	36893410	NVYSWZQQZYSDCB-UHFFFAOYSA-N	257.267	0.597	30	30	CCEC	
CC(=O)C[C@@]1(C(=O)OC(C)C)OC(=O)C(O)=C1C(C)=O	38642488	KUXMLWMHNHWAKG-CYBMUJFWSA-N	284.264	0.614	30	30	CCEC	
COC(=O)c1sc(N2CCOCC2)c(C#N)c1N	125185	UMWBBCVVNXMNIW-UHFFFAOYSA-N	267.310	0.825	30	30	CCEC	
CC(C)(C)OC(=O)N1CC[C@@H]1COS(C)(=O)=O	38294879	FADLBXSRJCTIPY-MRVPVSSYSA-N	265.331	0.972	30	30	CCEC	
Cc1ccc(-n2nnnc2C/C=N\NC(N)=S)cc1	13466792	ITBLSHZCIJSZFX-QPEQYQDCSA-N	275.341	0.332	30	30	CCEC	
CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1/C(N)=N/O	238854044	MIUGCVJUQPEOQA-MRVPVSSYSA-N	258.322	0.284	30	30	CCEC	
CC(=O)O/N=C(\N)COc1ccc(-c2nnco2)cc1	4390321	JCMAUIZGROWXEL-UHFFFAOYSA-N	276.252	0.951	30	30	CCEC	
CCOC(=O)[C@@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O	5114826	ZWNGEJXPRFXVOE-LBPRGKRZSA-N	270.237	0.225	30	30	CCEC	
CC1(C)OB(c2ccc(C(N)=O)nc2F)OC1(C)C	306644743	CDTAKPUWJSIKQV-UHFFFAOYSA-N	266.081	0.619	30	30	CCEC	
O=C(OC[C@@H]1CO1)c1ccccc1C(=O)OC[C@@H]1CO1	1849819	JRPRCOLKIYRSNH-UWVGGRQHSA-N	278.260	0.798	30	30	CCEC	
C[C@H](CN1C(=O)N(C[C@@H]2CO2)C(C)(C)C1=O)OC[C@H]1CO1	255992838	OQAPYXJOOYQXDV-MXWKQRLJSA-N	298.339	0.232	30	30	CCEC	
CCOc1ccc([B-]23OCC(C)(CO2)CO3)nc1	216717959	SAEJTKUXXFOTON-UHFFFAOYSA-N	250.083	0.710	30	30	CCEC	
O=C(ON1C(=O)CCC1=O)c1cnc2cccnc2c1	138672174	PZGNVNFLUFOWKS-UHFFFAOYSA-N	271.232	0.851	30	30	CCEC	
NC(=S)N/N=C\Cc1nnnn1-c1ccccc1	4697357	JKRHBFAGAGJVES-GHXNOFRVSA-N	261.314	0.024	30	30	CCEC	
CC(=O)C1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O	34063166	ULXZDPXLOCDINN-UHFFFAOYSA-N	280.188	0.289	30	30	CCEC	
O=C(c1ccco1)[C@](O)(c1cc(O)co1)[N+](=O)[O-]	223667663	HEEHIHQJUQCBHG-SNVBAGLBSA-N	253.166	0.883	30	30	CCEC	
CC1=C(C2=C(C)C(=O)C(O)=CC2=O)C(=O)C=C(O)C1=O	725388641	YXKQSTMJNOLQCV-UHFFFAOYSA-N	274.228	0.807	30	30	CCEC	
O=C(O)[C@H](C(=O)ON1C(=O)CCC1=O)c1ccc(O)cc1	111892246	YURJEDJHWHEGRT-LLVKDONJSA-N	293.231	0.168	30	30	CCEC	
CCCCNC(=O)O/N=C(\N)CS(=O)(=O)C(C)(C)C	15919740	AWGSWVMINFOMNM-UHFFFAOYSA-N	293.389	0.998	30	30	CCEC	
C[C@]1([N+](=O)[O-])C(=O)N=C(O)N[C@@H]1OC(=O)c1ccccc1	33885059	KFYWSDFWOFKPLT-PWSUYJOCSA-N	293.235	0.249	30	30	CCEC	
O=[S@](O)C(/C(=N/O)c1ccccc1O)[S@](=O)O	604970501	SQOIHUMJNVABLG-VQHVLOKHSA-N	279.295	0.340	30	30	CCEC	
CCOC(=O)c1cc(C)nc(S(C)(=O)=O)c1C#N	75639	JIIZVTBDMLWLFG-UHFFFAOYSA-N	268.294	0.842	30	30	CCEC	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1ccccn1	4709364	XBUDXWCHLLTRGS-NEFPKRPYSA-N	292.320	0.868	30	30	CCEC	
CCCNC(=O)[C@H](C)NC(=O)c1csc(C#CCN)c1	93976051	PXXKSGCYEPBVFT-JTQLQIEISA-N	293.392	0.703	30	30	CCEC	
CNC(=O)n1cc(Br)c(/C=N/OC(C)=O)n1	77953	HFSUFUHADVTHII-QDEBKDIKSA-N	289.089	0.730	30	30	CCEC	
CN(C)C(=O)[C@@H](S)CC[C@H](S)C(=O)N(C)C	96347702	LSYPXHJSNBNQFC-YUMQZZPRSA-N	264.416	0.540	30	30	CCEC	
COC(=O)[C@@]1(O)Cc2cc(Cl)ccc2/C1=N\N	95830606	JCVOGCGLEKVMAX-ZECSTPGPSA-N	254.673	0.463	30	30	CCEC	
NC(N)=Nc1ncc(Cl)c2ccc(S(N)(=O)=O)cc12	14960708	FXVHAOFNNRNCRJ-UHFFFAOYSA-N	299.743	0.441	30	30	CCEC	in-vivo
N#Cc1cc(S(N)(=O)=O)ccc1Br	238623704	HAAPYHCGTMSBAY-UHFFFAOYSA-N	261.100	0.968	30	30	CCEC	in-vitro
COC(=O)c1c(C)[nH]c(/C=N/NC(N)=S)c1C	1275593	UWQFHRLABUBWAU-UUILKARUSA-N	254.315	0.585	30	30	CCEC	
N#Cc1ccc(S(N)(=O)=O)cc1Br	98210008	FIVRFSHMNHNXJG-UHFFFAOYSA-N	261.100	0.968	30	30	CCEC	in-vitro
O=C(C=CN1C[C@H](O)CO1)c1ccc([N+](=O)[O-])cc1	2265270106	WUMUPUMRGYEAQT-NSHDSACASA-N	264.237	0.899	30	30	CCEC	
NC(N)=N/N=C\c1cc([N+](=O)[O-])cc(Cl)c1O	20432269	JEUSGYHXWNZDJN-BASWHVEKSA-N	257.637	0.561	30	30	CCEC	
NN/C(=N/S(=O)(=O)c1ccccc1)N1CCCC1	18062686	FDHAKDNKNOHRAJ-UHFFFAOYSA-N	268.342	0.290	30	30	CCEC	
CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O	223569930	NENOAJSZZPODGJ-OIMNJJJWSA-N	290.356	0.372	30	30	CCEC	
COS(=O)(=O)[C@H]1CC(=O)c2ccccc2C1=O	100044984	WFEAYFQQLBGKJE-JTQLQIEISA-N	254.263	0.801	30	30	CCEC	
C[C@@]1([N+](=O)[O-])C(=O)N=C(O)N[C@H]1OC(=O)c1ccccc1	33885056	KFYWSDFWOFKPLT-CMPLNLGQSA-N	293.235	0.249	30	30	CCEC	
Cc1ncc(CO)c(/C=N/[C@@H](CCC(=O)O)C(=O)O)c1O	2527979	KDIGYCWRAAYWTQ-XSFFOXFNSA-N	296.279	0.325	30	30	CCEC	in-vitro
O=C1NC(=N[C@H](CO)C(=O)O)SC1=Cc1ccco1	2265271978	UDANKBHASRWZOK-SSDOTTSWSA-N	282.277	0.285	30	30	CCEC	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)O)S1)c1ccccn1	4709362	XBUDXWCHLLTRGS-HXBVQPGFSA-N	292.320	0.868	30	30	CCEC	
CNC(=O)O/N=C(/CS(C)(=O)=O)C(C)(C)C	25722109	PZOIECHFNQBYRT-XFFZJAGNSA-N	250.320	0.789	30	30	CCEC	in-vitro
C[C@H](CN1C(=O)N(C[C@H]2CO2)C(C)(C)C1=O)OC[C@@H]1CO1	5751373	OQAPYXJOOYQXDV-OUAUKWLOSA-N	298.339	0.232	30	30	CCEC	
COC(=O)C1(CC=O)CN(C(=O)OC(C)(C)C)C1	2265385093	YAHFAJCISVLFKF-UHFFFAOYSA-N	257.286	0.986	30	30	CCEC	
COc1cc(B2OC(C)(C)C(C)(C)O2)nc(OC)n1	199476574	IIDHDKYLBVMDBH-UHFFFAOYSA-N	266.106	0.793	30	30	CCEC	
CCc1ccc(-n2nnnc2C/C=N/NC(N)=S)cc1	4369117	MXBMTIUMDZYJMB-RIYZIHGNSA-N	289.368	0.586	30	30	CCEC	
NC(=S)NN=Cc1cnc(N2CCOCC2)s1	254846824	XNDXFZTYUSCPIK-UHFFFAOYSA-N	271.371	0.147	30	30	CCEC	
O=C(OC[C@@H]1CO1)c1cccc(C(=O)OC[C@@H]2CO2)c1	2029525	ZXOATMQSUNJNNG-RYUDHWBXSA-N	278.260	0.798	30	30	CCEC	
CN1C(=O)[C@@]2(CCNC2)NC1=NC(=O)OC(C)(C)C	328578117	ABWJUXIOJKETDW-LBPRGKRZSA-N	268.317	0.071	30	30	CCEC	
CCCn1c(=O)c(C#N)nn(-c2ccc(OC)cc2)c1=O	170622	UOKBKNQLRSRHOZ-UHFFFAOYSA-N	286.291	0.684	30	30	CCEC	
CC(C)(C)OC(=O)N1CN=c2ccc(C#N)cc2=C1N	35570104	CRIGIQCJFZKEQT-UHFFFAOYSA-N	272.308	0.410	30	30	CCEC	
CC(C)(C)OC(=O)N1CC(C#N)(S(C)(=O)=O)C1	222115071	JIQUIYWKQRAPCB-UHFFFAOYSA-N	260.315	0.544	30	30	CCEC	
N#CC(Br)(Br)C(=O)NC(N)=O	5826946	KKOZXXAVHCADOY-UHFFFAOYSA-N	284.895	0.191	30	30	CCEC	
O=C1N(C[C@H]2CO2)C(=O)C2(CCCCC2)N1C[C@@H]1CO1	5188972	MHVHSPJEOYGUMB-WDEREUQCSA-N	280.324	0.751	30	30	CCEC	
C=C(C)C(=O)OCCOCCOCCOCCOC	4976660	KRCGBOKYIUDIFY-UHFFFAOYSA-N	276.329	0.802	30	30	CCEC	
C[C@]1(C(=O)OC[C@@H]2CO2)CC=CC[C@H]1C(=O)OC[C@@H]1CO1	6032052	DYNNWXBMMDAYBS-ASHKBJFXSA-N	296.319	0.843	30	30	CCEC	
O=C1N(C[C@H]2CO2)C(=O)C2(CCCCC2)N1C[C@H]1CO1	5188983	MHVHSPJEOYGUMB-QWRGUYRKSA-N	280.324	0.751	30	30	CCEC	
CON=C[C@H](C#N)c1ccc([C@@H](C#N)C=NOC)nn1	254657236	JVNHDTKAILAKJL-UWVGGRQHSA-N	272.268	0.955	30	30	CCEC	
CS(=O)(=O)O[C@H]1CCC[C@H](S(C)(=O)=O)C1	74942279	WTAQJAJJNNJOPU-YUMQZZPRSA-N	256.345	0.318	30	30	CCEC	in-vitro
COc1ccc(S(=O)(=O)NCCC#N)cc1OC	4363773	VANKWUOPPVEVOP-UHFFFAOYSA-N	270.310	0.896	30	30	CCEC	
O=C(OC[C@@H]1CO1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)OC[C@@H]1CO1	100474549	LSELIYBTFJVUSX-RHIYVLOFSA-N	294.303	0.309	30	30	CCEC	
NC(=S)N/N=C\Cc1nnnn1-c1ccc(F)cc1	4369118	ZSZGPEWMIYBHIJ-MLPAPPSSSA-N	279.304	0.163	30	30	CCEC	
C#CCN/C(=N\S(=O)(=O)c1c(C)noc1C)SC	4622448	SYUZDVJDXOFQGL-UHFFFAOYSA-N	287.366	0.922	30	30	CCEC	
CON=C[C@@H](C#N)c1ccc([C@H](C#N)C=NOC)nn1	254657232	JVNHDTKAILAKJL-NXEZZACHSA-N	272.268	0.955	30	30	CCEC	
O=C(CCCCC(=O)OC[C@H]1CO1)OC[C@@H]1CO1	1841040	KBWLNCUTNDKMPN-AOOOYVTPSA-N	258.270	0.431	30	30	CCEC	
CC(C)NC(=O)O/N=C(\N)CSc1nccn1C	4338433	WRFUKYQLZYMGBE-UHFFFAOYSA-N	271.346	0.919	30	30	CCEC	
CCN1C(=O)[C@@]2(CCNC2)NC1=NC(=O)OC(C)(C)C	328578838	XIULHBMGPWNMLX-ZDUSSCGKSA-N	282.344	0.461	30	30	CCEC	
COC(=O)C(=NNc1ccc(C)cc1)S(C)(=O)=O	1082840183	GCUMUQASYSXRBV-UHFFFAOYSA-N	270.310	0.938	30	30	CCEC	
C#CCNC(=S)NC(=O)c1csc([N+](=O)[O-])c1	4323508	XMZFMRLULPRJFA-UHFFFAOYSA-N	269.307	0.894	30	30	CCEC