smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NC(=O)[C@@]1(O)CCN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])C1	276587606	PKMQQRFZJTVBLB-QMTHXVAHSA-N	325.321	-0.743	5	50	EBBA	
CCOc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1	245232491	WBWUDFNTAWEUMS-XHJNMGKDSA-N	344.320	-0.795	5	50	EBBA	
CC(C)C[C@H](CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-]	225230718	XFJLCYHAYOZKJN-GCHJQGSQSA-N	342.352	-0.036	5	50	EBBA	
CC(C)C[C@H](CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	242191418	XFJLCYHAYOZKJN-PZWNZHSQSA-N	342.352	-0.036	5	50	EBBA	
O=C(CN1CCN(C(=O)c2cc([N+](=O)[O-])[nH]n2)CC1)N1CCCC1	242302124	YPQSZSJVLHJRTH-UHFFFAOYSA-N	336.352	-0.302	5	50	EBBA	
CCn1cc(S(=O)(=O)N2C[C@@H](CO)O[C@H](C)C2)c([N+](=O)[O-])n1	345348630	KAYWUIOYCKOOOT-BDAKNGLRSA-N	334.354	-0.419	5	50	EBBA	
COC(=O)c1ccc([N+](=O)[O-])c(N2CC(O)(C(F)(F)C(N)=O)C2)n1	1775991273	QTVWLUHDWGWWMK-UHFFFAOYSA-N	346.246	-0.552	5	50	EBBA	
CCn1cc(S(=O)(=O)N2C[C@H](C)O[C@H](CO)C2)c([N+](=O)[O-])n1	345348639	KAYWUIOYCKOOOT-IUCAKERBSA-N	334.354	-0.419	5	50	EBBA	
CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	120050	ZVEOWUWTDJAKIN-UHFFFAOYSA-N	349.390	-0.139	5	50	EBBA	
Cn1nc([N+](=O)[O-])c(Cl)c1C(=O)N1CC2(CCOCC(=O)N2)C1	2325827525	ITAQZMQSSIRFNU-UHFFFAOYSA-N	343.727	-0.287	5	50	EBBA	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(Cl)c1	34007573	PJCVBKZRKNFZOD-YBXAARCKSA-N	335.696	-0.573	5	50	EBBA	in-vitro
CN(C[C@@H](O)CN1CCOCC1)C(=O)c1cc([N+](=O)[O-])cnc1O	271119613	KNDKZROSEFWUCH-LLVKDONJSA-N	340.336	-0.540	5	50	EBBA	
C[C@@H]1O[C@H](Nc2ccc(C(=O)O)c([N+](=O)[O-])c2)[C@H](O)[C@@H](O)[C@H]1O	245256804	TVDZYIHYFGVFAA-HASKGGTLSA-N	328.277	-0.468	5	50	EBBA	
COC(=O)[C@H]1C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1	369099070	HEZXPCZSJFVDTG-GZMMTYOYSA-N	329.334	-0.223	5	50	EBBA	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@@H]12	9357349	SOOULXXOYSGMCC-ZJUUUORDSA-N	348.271	-0.406	5	50	EBBA	
COC(=O)[C@@H](O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])c(OC)c1	1615614202	OBWTZVIAPWDFRT-JTQLQIEISA-N	348.333	-0.194	5	50	EBBA	
CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(C(C)=O)CC2)N1C	3190071	ZRBRGZRZDYYNND-UHFFFAOYSA-N	340.340	-0.403	5	50	EBBA	
NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)O1	273997775	SLOBJJRVMNRIPM-MWLCHTKSSA-N	329.334	-0.094	5	50	EBBA	
O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21	1891930	SPXYHZRWPRQLNS-UHFFFAOYSA-N	331.244	-0.132	5	50	EBBA	in-man
C[C@@]1(O)CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1	253418455	QBQCDQBMPGJEGO-CYBMUJFWSA-N	343.361	-0.144	5	50	EBBA	
CCOc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1	101266701	WBWUDFNTAWEUMS-IKOXMDCHSA-N	344.320	-0.795	5	50	EBBA	
C[C@@H]1O[C@H](Nc2ccc(C(=O)O)c([N+](=O)[O-])c2)[C@H](O)[C@H](O)[C@@H]1O	245256803	TVDZYIHYFGVFAA-ALROSTPSSA-N	328.277	-0.468	5	50	EBBA	
NC(=O)[C@H]1CC[C@@H](CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)O1	273997770	SLOBJJRVMNRIPM-GXSJLCMTSA-N	329.334	-0.094	5	50	EBBA	
COCCN=c1[nH]c(C(=O)OC)c([N+](=O)[O-])c(=NCCOC)[nH]1	408523580	LKVCBAAJHYJOCE-UHFFFAOYSA-N	329.313	-0.868	5	50	EBBA	
CN(C)[C@H]1CN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1O	328596231	XZSBGGZJHGHXDR-KBPBESRZSA-N	343.405	-0.025	5	50	EBBA	
CC(C)C[C@H](CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])NC(=O)[C@H]1C[C@H]1[N+](=O)[O-]	242191417	XFJLCYHAYOZKJN-LDMBFOFVSA-N	342.352	-0.036	5	50	EBBA	
CCOc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1	245232490	WBWUDFNTAWEUMS-MBJXGIAVSA-N	344.320	-0.795	5	50	EBBA	
COCCN(C)c1ccc(S(=O)(=O)NCCO)cc1[N+](=O)[O-]	1875298715	LFIJGRVGYPMOIK-UHFFFAOYSA-N	333.366	-0.052	5	50	EBBA	
C[C@@H]1O[C@H](Nc2cc(C(=O)O)cc([N+](=O)[O-])c2)[C@H](O)[C@@H](O)[C@H]1O	239347378	MUMVSFLQZQEXFZ-HASKGGTLSA-N	328.277	-0.468	5	50	EBBA	
O=C(CN1CCN(c2nn[nH]n2)CC1)Nc1ccccc1[N+](=O)[O-]	1775987681	RIPHKYJPIKYEDW-UHFFFAOYSA-N	332.324	-0.131	5	50	EBBA	
CNc1nccc(C(=O)N[C@@H]2C[C@H](O)[C@H]2n2cccn2)c1[N+](=O)[O-]	597836535	OORSUXBAAUIDJZ-SCVCMEIPSA-N	332.320	0.332	5	50	EBBA	
NC(=O)Cn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1ccccc1	3612193	JZKLWGUYTKWSCU-UHFFFAOYSA-N	347.320	-0.202	5	50	EBBA	
CCOc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1	245232492	WBWUDFNTAWEUMS-XVIXHAIJSA-N	344.320	-0.795	5	50	EBBA	
CN1CCN(C(=O)CN(C)C(=O)CCn2cc([N+](=O)[O-])cn2)CC1	604334450	RNEFOWWXLVVSSV-UHFFFAOYSA-N	338.368	-0.586	5	50	EBBA	
COC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])CN1	725374564	PYUYUCQVEVJREN-BDAKNGLRSA-N	329.334	-0.223	5	50	EBBA	
CNC(=O)NC1CN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])C1	253398149	NAUBSZSBYVYMHH-UHFFFAOYSA-N	343.365	-0.380	5	50	EBBA	
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1	34301483	PJCVBKZRKNFZOD-ZIQFBCGOSA-N	335.696	-0.573	5	50	EBBA	in-vitro
CS(=O)(=O)NC1CC(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1	619752040	WROHEIMMNUAXQB-UHFFFAOYSA-N	349.390	-0.047	5	50	EBBA	
O=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C2(CNC2)CN1	725373166	PAXBAFRGGJBPNT-UHFFFAOYSA-N	326.334	-0.943	5	50	EBBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1Cl	252320831	WOIMUEYYWUIYDQ-CSYMLDBXSA-N	334.712	-0.540	5	50	EBBA	
Cc1ccc(S(=O)(=O)NCCNS(C)(=O)=O)cc1[N+](=O)[O-]	20407204	RFDCOEAEYDVAFP-UHFFFAOYSA-N	337.379	-0.269	5	50	EBBA	
NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12	8585017	UQNAFPHGVPVTAL-UHFFFAOYSA-N	336.285	-0.075	5	50	EBBA	in-vitro
CN(C)S(=O)(=O)N1CC(N=c2[nH]c3ccc([N+](=O)[O-])cc3[nH]2)C1	599185816	UQEDJJGWPITBFT-UHFFFAOYSA-N	340.365	-0.205	5	50	EBBA	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(OC)cc3[N+](=O)[O-])C(=O)[C@H]12	9304228	SOOULXXOYSGMCC-VHSXEESVSA-N	348.271	-0.406	5	50	EBBA	
CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	120046	UBOOSSZYGIMOKF-UHFFFAOYSA-N	349.390	-0.139	5	50	EBBA	
O=[N+]([O-])C1([N+](=O)[O-])[C@H]2C3C4C5C3[C@H]3C2C([C@H]41)[C@H]5C3([N+](=O)[O-])[N+](=O)[O-]	257357463	OFJDIUXXDFEVLP-FHJBFJLGSA-N	338.232	-0.271	5	50	EBBA	
COCCNC(=S)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1	16218440	HRCOPPVZOAJYQK-UHFFFAOYSA-N	334.379	-0.101	5	50	EBBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)ccc1Cl	252320835	WOIMUEYYWUIYDQ-WTPMCQDGSA-N	334.712	-0.540	5	50	EBBA	
O=[N+]([O-])c1ccc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	44170260	PMQUMUZAQBRAKI-SJHCENCUSA-N	331.346	-0.372	5	50	EBBA	in-vitro
CN(C)C(=O)Cn1nc2n(c1=O)CCN(c1ccc([N+](=O)[O-])cn1)C2	242106161	WHLTZYQPBHBJON-UHFFFAOYSA-N	347.335	-0.544	5	50	EBBA	
CN1CCOC[C@]1(CO)CNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12	1775986719	PZROCFQJORTUFA-OAHLLOKOSA-N	349.347	-0.106	5	50	EBBA	
C[C@@H]1O[C@H](Nc2cc(C(=O)O)cc([N+](=O)[O-])c2)[C@H](O)[C@@H](O)[C@@H]1O	239347379	MUMVSFLQZQEXFZ-WUXCAISBSA-N	328.277	-0.468	5	50	EBBA	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12	100048934	QGIWAOBNUUUYCC-VHSXEESVSA-N	332.272	-0.025	5	50	EBBA	
CCn1cc(S(=O)(=O)N2C[C@H](C)O[C@@H](CO)C2)c([N+](=O)[O-])n1	345348637	KAYWUIOYCKOOOT-DTWKUNHWSA-N	334.354	-0.419	5	50	EBBA	
NC(=O)[C@]1(O)CCN(C[C@H](O)COc2ccccc2[N+](=O)[O-])C1	276587602	PKMQQRFZJTVBLB-HZMBPMFUSA-N	325.321	-0.743	5	50	EBBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1Cl	252320837	WOIMUEYYWUIYDQ-YBXAARCKSA-N	334.712	-0.540	5	50	EBBA	
NS(=O)(=O)C1CN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	408523102	GTQHHIJHKAGVNB-UHFFFAOYSA-N	349.390	-0.659	5	50	EBBA	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(CCO)CC3)cc21	19868587	DAJDMRZCODRJLG-UHFFFAOYSA-N	335.364	-0.101	5	50	EBBA	
C[C@H]1C(=O)O[C@@H]2CC[N@@+]3([O-])CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	1775937552	LHVAZUAALQTANZ-YMFRVISHSA-N	341.360	-0.380	5	50	EBBA	
NC(=O)[C@@H]1CC[C@H](CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)O1	273997772	SLOBJJRVMNRIPM-KOLCDFICSA-N	329.334	-0.094	5	50	EBBA	
CN1CCOC[C@H]1C(=O)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]	1776007368	NIGVUYVUDXOSAM-JTQLQIEISA-N	347.324	-0.131	5	50	EBBA	
CCOC(=O)C[C@H](NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC	9327440	SWRNPPNDMCHMOG-ZETCQYMHSA-N	328.281	-0.067	5	50	EBBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)ccc1Cl	252320833	WOIMUEYYWUIYDQ-IYKVGLELSA-N	334.712	-0.540	5	50	EBBA	
C[C@@H]1O[C@H](Nc2ccc(C(=O)O)c([N+](=O)[O-])c2)[C@H](O)[C@H](O)[C@H]1O	245256806	TVDZYIHYFGVFAA-RYIKZVKKSA-N	328.277	-0.468	5	50	EBBA	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	100048938	QGIWAOBNUUUYCC-NXEZZACHSA-N	332.272	-0.025	5	50	EBBA	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(CC(N)=O)CC3)cc21	225822408	KMJBHWGLUNRLCI-UHFFFAOYSA-N	348.363	-0.608	5	50	EBBA	
C[C@@H]1O[C@H](Nc2ccc(C(=O)O)c([N+](=O)[O-])c2)[C@H](O)[C@@H](O)[C@@H]1O	245256808	TVDZYIHYFGVFAA-WUXCAISBSA-N	328.277	-0.468	5	50	EBBA	
CN1CCN(c2cc3c(nn2)CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C3)CC1	952893160	LFMCAWRZZFCWCW-TZMCWYRMSA-N	346.391	-0.222	5	50	EBBA	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12	4380166	QGIWAOBNUUUYCC-UWVGGRQHSA-N	332.272	-0.025	5	50	EBBA	
C[C@]1(O)CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1	253418458	QBQCDQBMPGJEGO-ZDUSSCGKSA-N	343.361	-0.144	5	50	EBBA	
O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NC1=NCC(=O)N1	604184617	CSRWDGAJAKBHRY-UHFFFAOYSA-N	347.287	-0.115	5	50	EBBA	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	4380167	QGIWAOBNUUUYCC-ZJUUUORDSA-N	332.272	-0.025	5	50	EBBA	
CN1CCOC[C@@]1(CO)CNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12	1775986715	PZROCFQJORTUFA-HNNXBMFYSA-N	349.347	-0.106	5	50	EBBA	
O=C1CN[C@H]2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@H]2N1	725375563	NTLKSYGUPBLJFN-VHSXEESVSA-N	340.361	-0.554	5	50	EBBA	
CN(C)C(=O)N1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)C(C)(C)C1	408123211	FANJQTBBRYCDEB-UHFFFAOYSA-N	339.356	-0.209	5	50	EBBA	
C[N+](C)(C)CCS(=O)(=O)CCS(=O)(=O)CC[N+](C)(C)C	4831679	AYMDVQYYVPAZLO-UHFFFAOYSA-N	330.516	-0.772	5	50	EBBA	
CN1CCOC[C@@H]1C(=O)NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]	1776007371	NIGVUYVUDXOSAM-SNVBAGLBSA-N	347.324	-0.131	5	50	EBBA	
NC(=O)[C@]1(O)CCN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])C1	276587608	PKMQQRFZJTVBLB-YGRLFVJLSA-N	325.321	-0.743	5	50	EBBA	
O=C(CNC(=O)Cn1cc([N+](=O)[O-])cn1)NCCN1CCCCC1	818027172	SMAMLNWWSWPRFH-UHFFFAOYSA-N	338.368	-0.490	5	50	EBBA	
CCn1cc(S(=O)(=O)N2C[C@@H](C)O[C@@H](CO)C2)c([N+](=O)[O-])n1	345348640	KAYWUIOYCKOOOT-RKDXNWHRSA-N	334.354	-0.419	5	50	EBBA	
NC(=O)[C@@H]1CC[C@@H](CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)O1	273997778	SLOBJJRVMNRIPM-ONGXEEELSA-N	329.334	-0.094	5	50	EBBA	
CN(C[C@H](O)CN1CCOCC1)C(=O)c1cc([N+](=O)[O-])cnc1O	271119614	KNDKZROSEFWUCH-NSHDSACASA-N	340.336	-0.540	5	50	EBBA	
CS(=O)(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	17072535	YYZIUOWYKDXGAL-UHFFFAOYSA-N	349.390	-0.139	5	50	EBBA	
COC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1	725373372	HEZXPCZSJFVDTG-KCJUWKMLSA-N	329.334	-0.223	5	50	EBBA	
NC(=O)[C@@]1(O)CCN(C[C@H](O)COc2ccccc2[N+](=O)[O-])C1	276587604	PKMQQRFZJTVBLB-IINYFYTJSA-N	325.321	-0.743	5	50	EBBA	
O=C(CNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)NCCO	356546438	JHKGBXYOKOTDGV-UHFFFAOYSA-N	333.304	-0.381	5	50	EBBA	
O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCNCC1	261866053	GNEQUCJGOGASCA-UHFFFAOYSA-N	328.350	-0.695	5	50	EBBA	
C[C@@H]1O[C@H](Nc2cc(C(=O)O)cc([N+](=O)[O-])c2)[C@H](O)[C@H](O)[C@@H]1O	101632637	MUMVSFLQZQEXFZ-ALROSTPSSA-N	328.277	-0.468	5	50	EBBA	
O=C(NCC(CN1CCOCC1)([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	19321419	GKPNORVROAOFFN-UHFFFAOYSA-N	338.320	-0.002	5	50	EBBA	
COC(=O)[C@H]1C[C@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])CN1	365946754	PYUYUCQVEVJREN-DTWKUNHWSA-N	329.334	-0.223	5	50	EBBA	
C[C@H]1C(=O)O[C@@H]2CC[N@+]3([O-])CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	1775937553	LHVAZUAALQTANZ-ZCCKRMSOSA-N	341.360	-0.380	5	50	EBBA	
CCS(=O)(=O)N1CCN(C(=O)c2c([N+](=O)[O-])cnn2C)CC1	408050974	HIBXLKNCXUQPJW-UHFFFAOYSA-N	331.354	-0.564	5	50	EBBA	
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