smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@+]3(C)CC2CC2)[C@H]1O5	504739985	QHTFLJNINQNDQV-FGSBKAERSA-O	352.454	3.046	5	30	FGBC	
CN(C)[C@@H]1CCC[C@@H]1C(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	2145382	WUORPWZHUUPLIO-UONOGXRCSA-N	365.386	3.169	5	30	FGBC	
COc1cccc(C(=O)Oc2c([N+](=O)[O-])ccc3cccnc23)c1OC	3628118	PPOVROLFOSGGLR-UHFFFAOYSA-N	354.318	3.379	5	30	FGBC	
O=[N+]([O-])c1ccc(SC[C@H](O)CNCc2ccc(Cl)cc2)cc1	4389997	LRAWGVNKOSZBKC-OAHLLOKOSA-N	352.843	3.491	5	30	FGBC	
CC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	4349598	HFAOAYYCLBRPME-UHFFFAOYSA-N	369.424	3.482	5	30	FGBC	
CN(C)[C@H]1CCC[C@H]1C(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	2145390	WUORPWZHUUPLIO-KGLIPLIRSA-N	365.386	3.169	5	30	FGBC	
O=C(Nc1ccccc1)OCCSc1ccc([N+](=O)[O-])c2nonc12	3467168	LDSAQJRISYVPQH-UHFFFAOYSA-N	360.351	3.472	5	30	FGBC	
COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@+]3(C)CC2CC2)[C@@H]1O5	504739986	QHTFLJNINQNDQV-LTFXSFKNSA-O	352.454	3.046	5	30	FGBC	
CSc1nnc(Sc2ncc(Br)cc2[N+](=O)[O-])s1	4366161	NBJBAWCNBOTLOE-UHFFFAOYSA-N	365.259	3.477	5	30	FGBC	
COc1cc([C@@H](C[N+](=O)[O-])Sc2ccccc2N)cc(OC)c1OC	1045999	IYPSQVDTCWUHLY-MRXNPFEDSA-N	364.423	3.405	5	30	FGBC	
Cc1c([N+](=O)[O-])c(C(=O)Sc2ccc(Br)cc2)nn1C	1047845	RHHICESZAZCZEO-UHFFFAOYSA-N	356.201	3.332	5	30	FGBC	
CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cccc2)CC1	4307347	MQPSXEKYQUQOET-UHFFFAOYSA-N	356.426	3.080	5	30	FGBC	
NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1	1042522	KKPXNWRXVOYMFF-UHFFFAOYSA-N	363.178	3.341	5	30	FGBC	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc3[nH]ccc23)CC1	1042156	CDLOBFOKJXFMNF-UHFFFAOYSA-N	350.378	3.039	5	30	FGBC	
Cc1cccc(NC(=S)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)c1	20405988	ZTHLPEMLTHOIFR-UHFFFAOYSA-N	371.466	3.207	5	30	FGBC	
O=C1c2ccccc2C(=O)N1/C=C/c1c[nH]nc1-c1cccc([N+](=O)[O-])c1	1081287911	IKUVSMHOPXGTEP-CMDGGOBGSA-N	360.329	3.252	5	30	FGBC	
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)Cc1ccc(Cl)cc1	1044844	OIGFHPDBWRPSOY-UHFFFAOYSA-N	369.782	3.009	5	30	FGBC	
O=[N+]([O-])c1ccc2c(c1)CCN2C(=S)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21	252428718	WUNPKLOXXFBLCB-YYESSZKYSA-N	355.463	3.433	5	30	FGBC	
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(OC(F)(F)F)cc1	4388989	WOOHIPDQJIPFID-UHFFFAOYSA-N	352.224	3.294	5	30	FGBC	
Brc1cc2c(cc(Br)c3nonc32)c2nonc12	952959033	WCFNNADKSKHJOM-UHFFFAOYSA-N	369.960	3.437	5	30	FGBC	in-vitro
O=C(Nc1ccccc1C(=O)NCc1cccs1)c1ccc([N+](=O)[O-])o1	1042565	VSEXHBGLDRHTAG-UHFFFAOYSA-N	371.374	3.432	5	30	FGBC	
Cc1nnsc1-c1onc(C)c1-c1nc(-c2ccc([N+](=O)[O-])o2)no1	12369720	KYFJKISARWYQJW-UHFFFAOYSA-N	360.311	3.028	5	30	FGBC	
CC(C)(C)OC(=O)Cc1cc(I)ccc1[N+](=O)[O-]	38298591	KMTGGJKKTTZZFP-UHFFFAOYSA-N	363.151	3.084	5	30	FGBC	
Cc1nn(C)c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c1[N+](=O)[O-]	1047404	UOWFSTWVULPBRW-UHFFFAOYSA-N	353.260	3.373	5	30	FGBC	
O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccc([N+](=O)[O-])cc1	5176292	MWWQISZRSGPGRR-UHFFFAOYSA-N	367.386	3.320	5	30	FGBC	
O=[N+]([O-])c1ccc2c(c1)CCN2C(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12	252428716	WUNPKLOXXFBLCB-FYNNLBNCSA-N	355.463	3.433	5	30	FGBC	
COc1ccc(OC)c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)c1	1048772	ITJMUAKNSOAZGL-UHFFFAOYSA-N	357.771	3.098	5	30	FGBC	
COC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)oc2ccc(OC)cc2c1=O	2387181	BJLXUOUDXYTEOD-UHFFFAOYSA-N	355.302	3.163	5	30	FGBC	in-vitro
O=[N+]([O-])c1ccc(N2CCN(c3ccccc3Cl)CC2)c([N+](=O)[O-])c1	4305700	FPRXPGGOSLPPIR-UHFFFAOYSA-N	362.773	3.483	5	30	FGBC	
CCCc1c(C)c(=O)[nH]c2c(O)c3[nH]c(=O)c(C)c(CCC)c3c(O)c12	13439538	CAGVRPHICJWLCO-UHFFFAOYSA-N	356.422	3.303	5	30	FGBC	biogenic
CN(C)[C@H]1CCC[C@@H]1C(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	2145387	WUORPWZHUUPLIO-KBPBESRZSA-N	365.386	3.169	5	30	FGBC	
CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cccc([N+](=O)[O-])c1	5857946	YEHVABIPGJLMET-UHFFFAOYSA-N	358.350	3.237	5	30	FGBC	
COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@+]3(C)CC2CC2)[C@@H]1O5	504739987	QHTFLJNINQNDQV-PMQPGWGVSA-O	352.454	3.046	5	30	FGBC	
O=[N+]([O-])c1ccc2c(c1)CCN2C(=S)N[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21	197181766	WUNPKLOXXFBLCB-FMPTWSOUSA-N	355.463	3.433	5	30	FGBC	
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1S(=O)(=O)c1ccc(Cl)cc1	3128799	NLEAEDKAJBGPBT-UHFFFAOYSA-N	356.743	3.298	5	30	FGBC	
O=[N+]([O-])c1cccc(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)c1	1037728	VOUTXNZDJOAXMF-UHFFFAOYSA-N	363.782	3.349	5	30	FGBC	
NS(=O)(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1	4323830	FQQSKNXUFHXMHW-UHFFFAOYSA-N	367.433	3.003	5	30	FGBC	
O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2cccc3[nH]ccc23)CC1	1042155	TXSGGPDYXKXEJK-UHFFFAOYSA-N	350.378	3.039	5	30	FGBC	
COc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1OC	4297026	HRDCZJSHUQSWOD-UHFFFAOYSA-N	366.395	3.030	5	30	FGBC	
NS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)s1	4363478	NXARIBQKJYAZMG-UHFFFAOYSA-N	350.830	3.108	5	30	FGBC	
CCC[N@+](CC)(CCO)Cc1ccc(C[N@+](CC)(CCC)CCO)cc1	256245497	HGTOGLBYRZHLSX-DNQXCXABSA-N	366.590	3.165	5	30	FGBC	
CCOC(=O)c1c(-c2cccs2)nn(-c2ccc([N+](=O)[O-])cc2)c1N	1035535	PXMNPEAFSWKKRB-UHFFFAOYSA-N	358.379	3.268	5	30	FGBC	
Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]	1025101	HDIDCWHRGUEFGV-UHFFFAOYSA-N	373.390	3.037	5	30	FGBC	
COC(=O)c1cnc(Sc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1	4366177	GRQPGAKZKBKVGZ-UHFFFAOYSA-N	359.285	3.341	5	30	FGBC	
Cc1ccc(OS(=O)(=O)c2cc(Cl)sc2Cl)c([N+](=O)[O-])n1	6500227	QPDBKEPVTBXBFO-UHFFFAOYSA-N	369.207	3.434	5	30	FGBC	
O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc([N+](=O)[O-])cc1C(=O)O	3138592	TTYXCNKGBOJHKW-UHFFFAOYSA-N	364.291	3.051	5	30	FGBC	
COc1ccc(C2=NO[C@H](COc3ccc([N+](=O)[O-])cc3)C2)cc1OC	12340704	HOEALRWLYJAIII-HNNXBMFYSA-N	358.350	3.184	5	30	FGBC	
NS(=O)(=O)c1ccc(Oc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1	4300019	LAYGBJBDXIHFEQ-UHFFFAOYSA-N	363.178	3.341	5	30	FGBC	
Cc1cc(Sc2nnc(C(F)(F)F)n2C)c([N+](=O)[O-])cc1[N+](=O)[O-]	4336154	KLJNNOMKHPAEQS-UHFFFAOYSA-N	363.277	3.110	5	30	FGBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCn1ccnc1	4301639	UDYXJSRADBLKFS-UHFFFAOYSA-N	359.264	3.221	5	30	FGBC	
CC(=O)Oc1ccccc1C(=O)Oc1c([N+](=O)[O-])ccc2cccnc12	3628102	NMMUVLBAZSBTSM-UHFFFAOYSA-N	352.302	3.288	5	30	FGBC	
Cc1cc(C)cc(NC(=O)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)c1	20405960	GUQHXRKCTYYPEA-UHFFFAOYSA-N	369.425	3.351	5	30	FGBC	
CCC[N@@+](CC)(CCO)Cc1ccc(C[N@@+](CC)(CCC)CCO)cc1	256245502	HGTOGLBYRZHLSX-ZEQRLZLVSA-N	366.590	3.165	5	30	FGBC	
O=C(Nc1ccccc1C(=O)N[C@H]1CCSC1)c1ccc([N+](=O)[O-])cc1	1024089	COLPBDISRDTFRR-ZDUSSCGKSA-N	371.418	3.082	5	30	FGBC	
O=[N+]([O-])c1ccc(-c2csc(CS(=O)(=O)c3ccccn3)n2)cc1	1047507	MEECOWZARYYAQJ-UHFFFAOYSA-N	361.404	3.087	5	30	FGBC	
O=C(O)c1ccccc1Sc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	3138591	AMGHZKUFHFQZSD-UHFFFAOYSA-N	364.291	3.051	5	30	FGBC	
O=[N+]([O-])c1ccc(SC[C@@H](O)CNCc2ccc(Cl)cc2)cc1	4389996	LRAWGVNKOSZBKC-HNNXBMFYSA-N	352.843	3.491	5	30	FGBC	
CCn1nc(C)cc1-c1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)o1	1047636	UJZSXSSQSPJHTF-UHFFFAOYSA-N	373.394	3.145	5	30	FGBC	
Cc1ccc([N+](=O)[O-])c(NC(=O)c2nn(-c3ccccc3)nc2C)c1C	4300442	SQNLXWPQQGBRMC-UHFFFAOYSA-N	351.366	3.353	5	30	FGBC	
Cc1nn(C)c(C(=O)Sc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]	1047768	DFXHBBKBRCPFRJ-UHFFFAOYSA-N	361.301	3.468	5	30	FGBC	
COc1cc([C@H](C[N+](=O)[O-])Sc2ccccc2N)cc(OC)c1OC	1046000	IYPSQVDTCWUHLY-INIZCTEOSA-N	364.423	3.405	5	30	FGBC	
O=[N+]([O-])c1cccc(-c2csc(CS(=O)(=O)Cc3ccco3)n2)c1	1037732	QIBURFJCVCMSMA-UHFFFAOYSA-N	364.404	3.426	5	30	FGBC	
O=C(Nc1ccccc1C(=O)N[C@@H]1CCSC1)c1ccc([N+](=O)[O-])cc1	1024091	COLPBDISRDTFRR-CYBMUJFWSA-N	371.418	3.082	5	30	FGBC	
Cc1c(NCN2C(=O)CCC2=O)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C	1048590	MEMDOEYTELXXAV-UHFFFAOYSA-N	359.426	3.381	5	30	FGBC	
COC(=O)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	4347639	CQUPMXOAKAQFED-UHFFFAOYSA-N	369.421	3.458	5	30	FGBC	
COc1ccc(OC)c(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1	1048633	LKWSOXRAJLMYMH-UHFFFAOYSA-N	357.771	3.098	5	30	FGBC	
CCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O	3137964	FXORUKDMSZTYFX-UHFFFAOYSA-N	356.290	3.281	5	30	FGBC	
COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@+]3(C)CC2CC2)[C@H]1O5	504739984	QHTFLJNINQNDQV-FBAPQVDSSA-O	352.454	3.046	5	30	FGBC	
CCn1nc(C)c([N+](=O)[O-])c1C(=O)Sc1ccc(C(F)(F)F)cn1	1047663	MCVIJFWSOVUINN-UHFFFAOYSA-N	360.317	3.466	5	30	FGBC	
CN(C)[C@@H]1CCC[C@H]1C(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	2145385	WUORPWZHUUPLIO-ZIAGYGMSSA-N	365.386	3.169	5	30	FGBC	
CNC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1COC(C)=O	1044029	VKMGHJVIIJRGDH-UHFFFAOYSA-N	360.391	3.169	5	30	FGBC	
COc1ccc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C	1023887	KHIAVLZRGQVBSJ-UHFFFAOYSA-N	373.365	3.191	5	30	FGBC	
O=[N+]([O-])c1ccc2c(c1)CCN2C(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12	252428717	WUNPKLOXXFBLCB-LMLQULGWSA-N	355.463	3.433	5	30	FGBC	
COc1ccc(C2=NO[C@@H](COc3ccc([N+](=O)[O-])cc3)C2)cc1OC	12340705	HOEALRWLYJAIII-OAHLLOKOSA-N	358.350	3.184	5	30	FGBC	
CCC[N@+](CC)(CCO)Cc1ccc(C[N@@+](CC)(CCC)CCO)cc1	256245499	HGTOGLBYRZHLSX-PSWAGMNNSA-N	366.590	3.165	5	30	FGBC	
CN1CCN(C(=S)Nc2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)CC1	3783932	UFLRJROFPAGRPN-UHFFFAOYSA-N	371.466	3.283	5	30	FGBC	in-man
COc1cc2c(cc1OC)CN(C(=S)Nc1ccc([N+](=O)[O-])cc1)CC2	4299873	FNPKYHUSAAPATN-UHFFFAOYSA-N	373.434	3.367	5	30	FGBC	
O=[N+]([O-])c1ccc(C=CS(=O)(=O)NCc2ccc(Cl)cc2)cc1	2265271928	IXDXRFDWFWBXOV-UHFFFAOYSA-N	352.799	3.339	5	30	FGBC	
CCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O	3128821	VKROITHESFZJLZ-UHFFFAOYSA-N	369.333	3.196	5	30	FGBC