smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=[N+]([O-])c1ccc(-c2csc(COc3ccccc3Cl)n2)cc1 113967 CQMXBLFZYQDVGW-UHFFFAOYSA-N 346.795 4.951 5 30 EJBC O=C(Oc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1[N+](=O)[O-] 73441 SWNOPDOOMFGPLX-UHFFFAOYSA-N 346.553 4.774 5 30 EJBC O=[N+]([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1c1ccc(F)cc1 103581 JXSYYURINMMYGR-OAHLLOKOSA-N 340.137 4.884 5 30 EJBC O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1Sc1ccccn1 83685 FRFSKYZZTNRMHO-UHFFFAOYSA-N 331.784 4.585 5 30 EJBC C[C@@H]1CCC(C)(C)CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1 4299897 VMKKQHDDHAONSJ-LLVKDONJSA-N 330.350 4.876 5 30 EJBC N#CC(Cc1cccc([N+](=O)[O-])c1)(c1ccccc1)c1ccccc1 173434 NOJPTRXYVOQBFI-UHFFFAOYSA-N 328.371 4.647 5 30 EJBC O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(-c2cc[nH]n2)c1 125381 LIBXZDSGZNWMMP-UHFFFAOYSA-N 331.784 4.790 5 30 EJBC COc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C)c1 34849678 ZJQWKLCFUMLLGQ-UHFFFAOYSA-N 332.355 4.587 5 30 EJBC CC[C@H](C)c1ccccc1NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 171594 NKVPZUGKXCVNQJ-LBPRGKRZSA-N 337.379 4.842 5 30 EJBC O=[N+]([O-])c1ccc(-c2nc3ccc(Br)cc3s2)cc1 95935928 VJHCYOOFTRYFTD-UHFFFAOYSA-N 335.182 4.634 5 30 EJBC CC[N+](C)(CC)CCO[C@@](C)(c1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2 2011502 UTVSLCROIUPVOX-WAGURGNTSA-N 328.520 4.617 5 30 EJBC O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccccc2[N+](=O)[O-])cc1 22065092 HVISYOAXBITWCM-UHFFFAOYSA-N 335.319 4.973 5 30 EJBC in-vitro CC(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 3153666 SHYXJTWAIJXWOE-UHFFFAOYSA-N 341.310 4.967 5 30 EJBC O=[N+]([O-])c1cc(-c2nc(-c3ccc(Cl)cc3Cl)no2)cs1 108649 JEVUKFZGMPMRIA-UHFFFAOYSA-N 342.163 4.680 5 30 EJBC Cc1cc(Oc2ncccc2[N+](=O)[O-])c2c(Cl)ccc(C)c2n1 167026 MWOSIXWGMRBXGU-UHFFFAOYSA-N 329.743 4.601 5 30 EJBC CCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1 5649471 ZFWATFAVAOBDKZ-UHFFFAOYSA-N 338.556 4.793 5 30 EJBC C[C@H]1CCC(C)(C)CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1 4299898 VMKKQHDDHAONSJ-NSHDSACASA-N 330.350 4.876 5 30 EJBC Cc1cc(Sc2ccc(C(=O)O)cc2[N+](=O)[O-])c(C)cc1Cl 92133 WLICBCVQCHRAGA-UHFFFAOYSA-N 337.784 4.714 5 30 EJBC CC[N+](C)(CC)CCO[C@](C)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2 212570999 UTVSLCROIUPVOX-NPDDRXJXSA-N 328.520 4.617 5 30 EJBC O=[N+]([O-])c1ccc(Nc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1 35141173 OCRGOBLDDRMTIX-UHFFFAOYSA-N 328.111 4.553 5 30 EJBC O=C(Oc1ccc(Oc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 135979 FBSKJINXMXKYDR-UHFFFAOYSA-N 335.315 4.606 5 30 EJBC O=[N+]([O-])C1=Cc2cc(Cl)cc(Cl)c2O[C@H]1c1ccc(F)cc1 103578 JXSYYURINMMYGR-HNNXBMFYSA-N 340.137 4.884 5 30 EJBC CC[N+](C)(CC)CCO[C@@](C)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2 212571227 UTVSLCROIUPVOX-KIZRIRGWSA-N 328.520 4.617 5 30 EJBC O=[N+]([O-])c1cc(C2SCCS2)ccc1SCc1ccco1 129170 GITFXVPZKHXETI-UHFFFAOYSA-N 339.463 4.959 5 30 EJBC N#CC(Cc1ccccc1[N+](=O)[O-])(c1ccccc1)c1ccccc1 173424 IDPJYLIWCOLGKO-UHFFFAOYSA-N 328.371 4.647 5 30 EJBC O=C(c1cccs1)n1c2ccc(F)cc2c2nc3ccccc3nc21 84070 DBYYEJLQEKMXSU-UHFFFAOYSA-N 347.374 4.627 5 30 EJBC O=[N+]([O-])c1ccc(Cn2ccnc2-c2ccc(C(F)(F)F)cc2)cc1 120012 AJWKWHKWIUSWEG-UHFFFAOYSA-N 347.296 4.525 5 30 EJBC O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 146458 MRZJYPFAVLZVOG-UHFFFAOYSA-N 339.298 4.528 5 30 EJBC CC[C@@H](C)c1ccccc1NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 171593 NKVPZUGKXCVNQJ-GFCCVEGCSA-N 337.379 4.842 5 30 EJBC C[N+](C)(C)c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 38171658 RCMYKBKDCOWCIP-UHFFFAOYSA-O 339.246 4.834 5 30 EJBC O=C(SCc1c(Cl)cccc1Cl)c1ccc([N+](=O)[O-])o1 66732 AOCGUEOYJUMIQF-UHFFFAOYSA-N 332.164 4.568 5 30 EJBC CC(=O)c1cc([N+](=O)[O-])c(SCc2ccc(Cl)cc2)s1 125369 RDTHPXUYMXYOOO-UHFFFAOYSA-N 327.814 4.805 5 30 EJBC O=S(=O)(O)Oc1ccc2ccc3cc4ccccc4c4ccc1c2c34 6118180 HMRCUZKZSWJZCY-UHFFFAOYSA-N 348.379 4.919 5 30 EJBC C[N+](C)(Cc1ccccc1)Cc1ccc(C(=O)c2ccccc2)cc1 38995421 SPGZUELKLJNKRG-UHFFFAOYSA-N 330.451 4.694 5 30 EJBC O=[N+]([O-])c1ccc(CSc2nc3cc(F)c(Cl)cc3[nH]2)cc1 166351 IIXXZSJNEKUZON-UHFFFAOYSA-N 337.763 4.556 5 30 EJBC O=[N+]([O-])c1ccccc1SNc1nc(-c2ccccc2)cs1 992502 SMMIJYWKRRTXKO-UHFFFAOYSA-N 329.406 4.838 5 30 EJBC O=C(Nc1cc2c(ccc3ccccc32)oc1=O)c1cccc(Cl)c1 42837098 FHRYCHVZAMXGRB-UHFFFAOYSA-N 349.773 4.852 5 30 EJBC O=c1c2ccccc2[nH]c2c([N+](=O)[O-])ccc(Sc3ccccc3)c12 5421835 GXVKCZFAZONQGQ-UHFFFAOYSA-N 348.383 4.741 5 30 EJBC O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 5784795 ZHZNXNICTMMFEC-UHFFFAOYSA-N 329.095 4.602 5 30 EJBC Cc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c(C)c1Cl 150547 IQYLBDKYCCCYFT-UHFFFAOYSA-N 340.162 4.738 5 30 EJBC Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 2162672 BORNVCQKFZECLM-UHFFFAOYSA-N 342.229 4.623 5 30 EJBC Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1[N+](=O)[O-] 2162639 QOZCGSPOFXJGHQ-UHFFFAOYSA-N 342.229 4.623 5 30 EJBC O=[N+]([O-])c1ccc(Sc2nn(-c3ccccc3)c(=S)s2)cc1 38613720 UOKYWTUDYYLKOD-UHFFFAOYSA-N 347.446 4.723 5 30 EJBC O=[N+]([O-])c1ccccc1-c1nnc(-c2ccc(Cl)c(Cl)c2)o1 92308 JANVFWSQIUGLGM-UHFFFAOYSA-N 336.134 4.619 5 30 EJBC c1ccc(CNc2nnc3c4ccccc4c4ccccc4c3n2)cc1 174100 CDVHJOHPDADZBS-UHFFFAOYSA-N 336.398 4.943 5 30 EJBC O=[N+]([O-])c1ccc(CSc2ncc(C(F)(F)F)cc2Cl)cc1 122955 IXCBUKFKGJZDEG-UHFFFAOYSA-N 348.733 4.954 5 30 EJBC Cc1c(NC(=O)c2ccco2)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C 94271 HERPUAZUENLYFB-UHFFFAOYSA-N 342.395 4.707 5 30 EJBC O=[N+]([O-])c1ccc(CCc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 95934954 QSOUBVQXBKOAHZ-UHFFFAOYSA-N 341.150 4.595 5 30 EJBC Cc1noc(C=Cc2ccc(-c3ccccc3Cl)o2)c1[N+](=O)[O-] 2265279171 YKJYDSZDWJRHHS-UHFFFAOYSA-N 330.727 4.975 5 30 EJBC N#C[C@@](Cc1ccccc1)(c1ccccc1)c1ccc([N+](=O)[O-])cc1 173438 JREZFNAUKMTFOJ-NRFANRHFSA-N 328.371 4.647 5 30 EJBC Cc1ccccc1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] 2162633 CZPOWGOYPZZFHY-UHFFFAOYSA-N 342.229 4.623 5 30 EJBC CC(C)(C)CC(C)(C)c1cc(Br)c(O)c([N+](=O)[O-])c1 96334034 RBDIWJZVNYIEMU-UHFFFAOYSA-N 330.222 4.777 5 30 EJBC CC[N+](C)(CC)CCO[C@](C)(c1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2 212571295 UTVSLCROIUPVOX-XMGTWHOFSA-N 328.520 4.617 5 30 EJBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ccc(-c2cccs2)n1 66445 BYACMUXIPOWEAM-UHFFFAOYSA-N 339.298 4.528 5 30 EJBC CC[N+](CC)(CC)CCOC(=O)N(c1ccccc1)c1ccccc1 2012069 KQPPMNSEJAOJGQ-UHFFFAOYSA-N 341.475 4.838 5 30 EJBC CN(C)c1cc(Cl)c([N+](=O)[O-])cc1Oc1ccc(Cl)cc1 5317849 JINQDCMMKVLQEW-UHFFFAOYSA-N 327.167 4.760 5 30 EJBC O=C(Oc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 83475 GUGDYXSTDGXCGM-UHFFFAOYSA-N 335.315 4.606 5 30 EJBC Cc1noc(C=Cc2ccc(-c3ccc(Cl)cc3)o2)c1[N+](=O)[O-] 2265279143 ONKRVSHGMGBFGK-UHFFFAOYSA-N 330.727 4.975 5 30 EJBC O=[N+]([O-])c1cccc(-c2csc(=S)n2Nc2ccccc2)c1 93227 YYKLVMLBQXZFPJ-UHFFFAOYSA-N 329.406 4.729 5 30 EJBC CC(C)(C)c1ccc(C(=O)Oc2ccc3occ([N+](=O)[O-])c3c2)cc1 109157 USHJPIOFUFNVRU-UHFFFAOYSA-N 339.347 4.858 5 30 EJBC