smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC/C(=C/c1ccc(OC)c(OCc2ccccc2)c1)[N+](=O)[O-]	69862	KHPOTAFHGQKBSZ-WJDWOHSUSA-N	313.353	4.302	5	30	DIBC	
Nc1ccc(S[C@@H](C[N+](=O)[O-])c2ccc(Cl)cc2)cc1	103674	XZAZAEUKZVAXCB-AWEZNQCLSA-N	308.790	4.032	5	30	DIBC	
CC(C)C(=O)n1c2ccc(F)cc2c2nc3ccccc3nc21	84066	VXANEKKEMLZCCV-UHFFFAOYSA-N	307.328	4.173	5	30	DIBC	
C[N+]1(CC[C@](O)(c2ccccc2)C2CCCCC2)CCCC1	1842627	FRBBPWXCRBHYJQ-FQEVSTJZSA-N	302.482	4.085	5	30	DIBC	in-man
O=[N+]([O-])c1ccc(Sc2cc(Cl)ccc2Cl)nc1	92529	PUORTAAPOOJGGX-UHFFFAOYSA-N	301.154	4.448	5	30	DIBC	
COc1ccc2cc3c4c(cc(OC)c(OC)c4c2c1)CCN3C	5966837	GBMJDWKCPRQQMY-UHFFFAOYSA-N	323.392	4.011	5	30	DIBC	
CC(C)(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])s2)cc1	76217	NRKQAHRYKBNLTO-UHFFFAOYSA-N	305.355	4.173	5	30	DIBC	
CC(C)(c1ccccc1)c1ccc(OCCC[N+](C)(C)C)cc1	5358040	PAUOGFGLUROWHL-UHFFFAOYSA-N	312.477	4.488	5	30	DIBC	
CN(C/C=C/c1ccc(Cl)cc1)Cc1ccccc1[N+](=O)[O-]	104848598	AZQNROKWNWMHLU-SNAWJCMRSA-N	316.788	4.393	5	30	DIBC	
CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc([N+](=O)[O-])cc2)n1	111929	VPLNGJNZSRWNGF-UHFFFAOYSA-N	301.390	4.376	5	30	DIBC	
C[C@@H](CN1c2ccccc2CCc2ccccc21)C[N+](C)(C)[O-]	65748980	UNOPAPJVNIQNJP-INIZCTEOSA-N	310.441	4.134	5	30	DIBC	in-vitro
CC(=O)Oc1cc(Sc2ccc(Cl)cc2)ccc1[N+](=O)[O-]	91976	JJKIERMMCZQKFQ-UHFFFAOYSA-N	323.757	4.325	5	30	DIBC	
O=[N+]([O-])c1ccsc1Sc1ccc(C(F)(F)F)cn1	149553	DPFBLUWSLIWGMW-UHFFFAOYSA-N	306.290	4.221	5	30	DIBC	
O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1c1c(F)cccc1Cl	101245	HFPXJKGCRZFSQB-HNNXBMFYSA-N	305.692	4.230	5	30	DIBC	
O=[N+]([O-])c1cc(C(F)(F)C(F)(F)F)ccc1Br	2265384614	ATRSSCXANBAPDI-UHFFFAOYSA-N	320.011	4.011	5	30	DIBC	
CN1CCC2=C(CCCC2)[C@@H]1CCc1cccc([N+](=O)[O-])c1	1999203	XQUJIUXPLNHJMQ-SFHVURJKSA-N	300.402	4.102	5	30	DIBC	
CC[N+](C)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1	2021075	CQSINASKZQRORH-UHFFFAOYSA-N	310.502	4.013	5	30	DIBC	
CC[N+]1(CC[C@@](O)(c2ccccc2)C2CCCCC2)CCCC1	3623944	INHCFZSOVYYNRZ-OAQYLSRUSA-N	316.509	4.475	5	30	DIBC	
C[C@@](OCC[N+](C)(C)[O-])(c1ccccc1)c1ccc(Cl)cc1	757115613	SHOGSJKUFBORHU-GOSISDBHSA-N	319.832	4.194	5	30	DIBC	
CN(C)c1occc1-c1cc2c(ccc3ccccc32)oc1=O	39127637	QZYXMONFAIAGRX-UHFFFAOYSA-N	305.333	4.272	5	30	DIBC	
O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@H]1c1ccc(F)cc1	103554	GQFLCBOBLRTGCQ-HNNXBMFYSA-N	305.692	4.230	5	30	DIBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cncc(Cl)c1	92964	UPAUSKGXTNIVQJ-UHFFFAOYSA-N	318.638	4.454	5	30	DIBC	
COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	145498	WDGBOCCIFICYOV-UHFFFAOYSA-N	323.757	4.186	5	30	DIBC	
COc1ccc([C@@H]2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1	103548	QLARABZDRDELKD-INIZCTEOSA-N	317.728	4.100	5	30	DIBC	
O=C(c1cccc(Cl)c1)c1cc2cc([N+](=O)[O-])ccc2o1	83698	SDDQHUMCQBPTMU-UHFFFAOYSA-N	301.685	4.225	5	30	DIBC	
O=[N+]([O-])c1ccc2oc([C@@H](O)c3cccc(Cl)c3)cc2c1	83736	LZUJVVSSNKDVHT-HNNXBMFYSA-N	303.701	4.076	5	30	DIBC	
O=c1c2ccc(Cl)cc2nc2sc3ccc(Cl)cc3n12	91455	ORAZOGIJRYLSII-UHFFFAOYSA-N	321.188	4.369	5	30	DIBC	
COc1cccc([C@H]2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])c1	103573	TYHVKSXMTXARPU-MRXNPFEDSA-N	317.728	4.100	5	30	DIBC	
O=[N+]([O-])c1cccnc1Oc1ccc(OCc2ccccc2)cc1	91899	ASRRYTJDPMUOHW-UHFFFAOYSA-N	322.320	4.361	5	30	DIBC	
Nc1ccccc1S[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1	100427	JCGLEEOULWYJGV-CQSZACIVSA-N	308.790	4.032	5	30	DIBC	
C[N@@+]1([O-])C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@@H]2C1	306146723	NKNYMFHSPDODLJ-KHYOSLBOSA-N	301.773	4.271	5	30	DIBC	
O=[N+]([O-])c1cc(C(F)F)c(Br)c(C(F)F)c1	575674910	DCOXLYUHHKVWHI-UHFFFAOYSA-N	302.021	4.233	5	30	DIBC	
O=[N+]([O-])c1cc(CO)ccc1Oc1ccc(Cl)cc1Cl	120579	XZKSCAWKUFROPR-UHFFFAOYSA-N	314.124	4.186	5	30	DIBC	
C[C@](OCC[N+](C)(C)[O-])(c1ccccc1)c1ccc(Cl)cc1	757115615	SHOGSJKUFBORHU-SFHVURJKSA-N	319.832	4.194	5	30	DIBC	
COc1cccc([C@@H]2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])c1	103569	TYHVKSXMTXARPU-INIZCTEOSA-N	317.728	4.100	5	30	DIBC	
O=[N+]([O-])c1ccc2oc([C@H](O)c3cccc(Cl)c3)cc2c1	83738	LZUJVVSSNKDVHT-OAHLLOKOSA-N	303.701	4.076	5	30	DIBC	
Cc1ccc2nc3sc4ccc(Cl)cc4n3c(=O)c2c1	91457	TTYUPEXUJISSGD-UHFFFAOYSA-N	300.770	4.024	5	30	DIBC	
CCOc1c(C)nc(C)c(OCC)c1-c1cccc([N+](=O)[O-])c1	88498	MSWMWJBTHOKCFH-UHFFFAOYSA-N	316.357	4.071	5	30	DIBC	
Cc1cc(Oc2ncccc2[N+](=O)[O-])c2cc(Cl)ccc2n1	167111	RCDKWTNVBFDZFQ-UHFFFAOYSA-N	315.716	4.292	5	30	DIBC	
CC[N+]1(CC[C@](O)(c2ccccc2)C2CCCCC2)CCCC1	3623945	INHCFZSOVYYNRZ-NRFANRHFSA-N	316.509	4.475	5	30	DIBC	
Cc1cccc(C)c1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]	73432	LSRHEVWZTNJYLO-UHFFFAOYSA-N	304.733	4.117	5	30	DIBC	
C[N+]1(CC[C@@](O)(c2ccccc2)C2CCCCC2)CCCC1	1481939	FRBBPWXCRBHYJQ-HXUWFJFHSA-N	302.482	4.085	5	30	DIBC	in-man
O=c1c(-c2ccccc2)c(O)c2cccc3c4ccccc4n1c23	33377110	AWYXUZHAOIWLOY-UHFFFAOYSA-N	311.340	4.416	5	30	DIBC	
CC[C@@](C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl	173426	PQEVXEBJFVGYKU-MRXNPFEDSA-N	300.745	4.468	5	30	DIBC	
C[N@+]1([O-])C[C@@H]2c3cc(Cl)ccc3Oc3ccccc3[C@@H]2C1	585123299	NKNYMFHSPDODLJ-QMTMVMCOSA-N	301.773	4.271	5	30	DIBC	
Oc1ccc(O)c2c(O)c3cc(Cl)c(Cl)cc3c(O)c12	5784933	JKHMZJNNKYIWNR-UHFFFAOYSA-N	311.120	4.122	5	30	DIBC	
O=[N+]([O-])c1ccc(NCc2ccc(-c3cccs3)s2)nc1	20223829	NAUUBOKFVTZAJE-UHFFFAOYSA-N	317.395	4.392	5	30	DIBC	
O=[N+]([O-])c1ccc(Oc2ccc(C3SCCS3)cc2)nc1	115726	PUBJYBYIWNPNFR-UHFFFAOYSA-N	320.395	4.261	5	30	DIBC	
Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1	100424	JCGLEEOULWYJGV-AWEZNQCLSA-N	308.790	4.032	5	30	DIBC	
COc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1	172048	AAXXSVQIHAYFBN-UHFFFAOYSA-N	312.350	4.394	5	30	DIBC	
O=[N+]([O-])c1ccc(Oc2ccc(Cc3ccccc3)cc2)nc1	166477	QOUHKOALRNSNAE-UHFFFAOYSA-N	306.321	4.373	5	30	DIBC	
O=C(O)c1cccc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]	95829733	SMHSWJKAMYLBCR-UHFFFAOYSA-N	309.730	4.098	5	30	DIBC	
O=[N+]([O-])c1ccc(OCc2ccccc2)cc1/C=C\N1CCCC1	63604051	MGEKYRBCSOMJOW-RAXLEYEMSA-N	324.380	4.240	5	30	DIBC	
CC[C@](C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl	173428	PQEVXEBJFVGYKU-INIZCTEOSA-N	300.745	4.468	5	30	DIBC	
O=[N+]([O-])c1cc(CN2CCCCC2)ccc1NC1CCCCC1	38526369	FSGIOMSEKKVQIA-UHFFFAOYSA-N	317.433	4.325	5	30	DIBC	
CN1CCC2=C(CCCC2)[C@H]1CCc1cccc([N+](=O)[O-])c1	1999201	XQUJIUXPLNHJMQ-GOSISDBHSA-N	300.402	4.102	5	30	DIBC	
O=[N+]([O-])c1cccnc1Oc1ccc(C2SCCS2)cc1	115734	NOLWCKXHEISVAD-UHFFFAOYSA-N	320.395	4.261	5	30	DIBC	
O=[N+]([O-])c1ccc(CSc2ccc(C(F)(F)F)cn2)cc1	121559	FCJIKDFSQNVRNX-UHFFFAOYSA-N	314.288	4.301	5	30	DIBC	
C[C@H](CN1c2ccccc2CCc2ccccc21)C[N+](C)(C)[O-]	65748981	UNOPAPJVNIQNJP-MRXNPFEDSA-N	310.441	4.134	5	30	DIBC	in-vitro
COc1ccc(Br)cc1Oc1ccc([N+](=O)[O-])cc1	33607818	INITWIZQTGTCFY-UHFFFAOYSA-N	324.130	4.158	5	30	DIBC	
O=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ccc2nsnc12	168262	WERXUKHHNJYRLU-UHFFFAOYSA-N	323.786	4.404	5	30	DIBC	
Cc1noc(C=CNc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-]	2265276172	GTIIYTRQHZLGFQ-UHFFFAOYSA-N	314.128	4.281	5	30	DIBC	
COc1c(N(C)C)ccc([N+](=O)[O-])c1Oc1ccc(Cl)cc1	33637796	SAXSJUKXNJYCBO-UHFFFAOYSA-N	322.748	4.115	5	30	DIBC	
O=C(Oc1ccc2occ([N+](=O)[O-])c2c1)c1ccc(Cl)cc1	109158	SRXJTGIPQWWSHU-UHFFFAOYSA-N	317.684	4.214	5	30	DIBC	
Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1	4390806	CRSKALCZLHIBSD-UHFFFAOYSA-N	322.320	4.416	5	30	DIBC	
Nc1ccc(S[C@H](C[N+](=O)[O-])c2ccc(Cl)cc2)cc1	103669	XZAZAEUKZVAXCB-CQSZACIVSA-N	308.790	4.032	5	30	DIBC	
CCN(C(=O)N(CC)c1ccc([N+](=O)[O-])cc1)c1ccccc1	5851310	MWQXCGJYCCBRJK-UHFFFAOYSA-N	313.357	4.068	5	30	DIBC	
CC(=O)Nc1cc(Sc2ccc(C)cc2)c(F)cc1[N+](=O)[O-]	4299993	XSNSEDOWLVKFCR-UHFFFAOYSA-N	320.345	4.152	5	30	DIBC	
O=[N+]([O-])c1cccnc1Sc1cc(Cl)ccc1Cl	166654	VYBGAPGBEQFITK-UHFFFAOYSA-N	301.154	4.448	5	30	DIBC	
O=[N+]([O-])C1=Cc2ccccc2O[C@H]1c1c(F)cccc1Cl	101248	HFPXJKGCRZFSQB-OAHLLOKOSA-N	305.692	4.230	5	30	DIBC	
O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@@H]1c1ccc(F)cc1	103559	GQFLCBOBLRTGCQ-OAHLLOKOSA-N	305.692	4.230	5	30	DIBC	
O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1N1CCCCC1	4336272	RHRNOUBPFGOURN-UHFFFAOYSA-N	305.765	4.029	5	30	DIBC	
CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1	1843062	GDMZQNKKYVYOBJ-UHFFFAOYSA-N	324.529	4.403	5	30	DIBC	in-man
O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1c1ccc(C(F)(F)F)cc1	101649	GVDLSMHWAAWGMX-OAHLLOKOSA-N	321.254	4.457	5	30	DIBC	
O=[N+]([O-])c1cc(CO)ccc1Oc1cc(Cl)cc(Cl)c1	120614	WLDSHSCHIJOLIH-UHFFFAOYSA-N	314.124	4.186	5	30	DIBC	
O=[N+]([O-])c1cnc(Sc2ccccc2)c(C(F)(F)F)c1	78398	DUZPGAIWLMTDBK-UHFFFAOYSA-N	300.261	4.160	5	30	DIBC	
CNC(=O)OCc1c2ccncc2c(C)c2c1[nH]c1ccccc12	25352	JEURWCFQOJUTQI-UHFFFAOYSA-N	319.364	4.034	5	30	DIBC	
O=[N+]([O-])C1=Cc2ccccc2O[C@H]1c1ccc(C(F)(F)F)cc1	101652	GVDLSMHWAAWGMX-HNNXBMFYSA-N	321.254	4.457	5	30	DIBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1ccccc1	4126503	DXKYFKZMGMVPIR-UHFFFAOYSA-N	310.275	4.268	5	30	DIBC	
c1ccc2c(c1)c1ccccc1c1nc(N3CCCCC3)nnc21	174101	KMBPXSAMLPKUFU-UHFFFAOYSA-N	314.392	4.322	5	30	DIBC	
O=[N+]([O-])c1ccc(-c2cn(-c3ccc(F)cc3)c(=S)[nH]2)cc1	129620	IRESGMKHPFKIQY-UHFFFAOYSA-N	315.329	4.249	5	30	DIBC	
COc1ccc([C@H]2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1	103552	QLARABZDRDELKD-MRXNPFEDSA-N	317.728	4.100	5	30	DIBC	
Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C)c1	73430	DWRUFZZWXMFAKM-UHFFFAOYSA-N	304.733	4.117	5	30	DIBC	
COc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	166724	KRUYIEMNEKVRAT-UHFFFAOYSA-N	313.231	4.415	5	30	DIBC	
O=[N+]([O-])c1cc(Cl)c(N2CCCCC2)cc1N1CCCCC1	4299870	BVXHAICPRNKVTL-UHFFFAOYSA-N	323.824	4.229	5	30	DIBC	
Cc1c(OCc2ccccc2)cc(Br)cc1[N+](=O)[O-]	14982859	KJYRVUSLTFSVEO-UHFFFAOYSA-N	322.158	4.245	5	30	DIBC	
Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1	4390811	RPWZBHXDPSODSN-UHFFFAOYSA-N	302.330	4.046	5	30	DIBC