smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=[N+]([O-])c1ccc(-c2csc(CSc3nnc(SCC4CC4)s3)n2)cc1 3120509 GLKWHAPEZIEKRV-UHFFFAOYSA-N 422.582 5.364 5 30 HKBC [O-][N@+]1(Cc2ccccc2)CCCC[C@@H]1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 604971337 LWALWBYBZDOOCJ-PBWSGDRGSA-N 415.533 5.370 5 30 HKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1nc(-c2ccc(Cl)cc2)n[nH]1 1047246 YHASWBDWOXXMEA-UHFFFAOYSA-N 400.769 5.203 5 30 HKBC COc1ccccc1-c1nnc(Sc2sccc2[N+](=O)[O-])n1-c1ccccc1 1043254 AOUQPXDZGPBXBD-UHFFFAOYSA-N 410.480 5.064 5 30 HKBC O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1SCc1ccc(Cl)c(Cl)c1 8647876 GXXPMVHUFXVYLI-UHFFFAOYSA-N 413.713 6.638 5 30 HKBC c1ccc2c(c1)[nH]c1c2ccc2c3cc(-n4c5ccccc5c5ccccc54)ccc3[nH]c21 2265356085 OKYYRTUFUCUNET-UHFFFAOYSA-N 421.503 8.053 5 30 HKBC Cc1ccc(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2[N+](=O)[O-])cc1C 4323819 USKYWSAPHYRZCZ-UHFFFAOYSA-N 412.898 6.269 5 30 HKBC O=[N+]([O-])c1cccc(-c2csc(Nc3cc(Cl)c(Cl)cc3Cl)n2)c1 4322068 LTVOLCHDAUXMAL-UHFFFAOYSA-N 400.674 6.422 5 30 HKBC CC/N=c1/ccc2c(-c3ccccc3C(=O)OCC)c3ccc(NCC)cc3oc-2c1 5139772 HUQCJYVSWCXMJL-VEILYXNESA-N 414.505 5.734 5 30 HKBC CC(C)(C)c1cc(Oc2ccc([N+](=O)[O-])cn2)ccc1Oc1ccc([N+](=O)[O-])cn1 2162969 MLIWCWXZBTXYRE-UHFFFAOYSA-N 410.386 5.175 5 30 HKBC O=[N+]([O-])c1ccc(C=Cc2nc3ccc(OC(F)(F)F)cc3c3c2CCS3)cc1 2265279371 KACKRBHTIHFQNO-UHFFFAOYSA-N 418.396 5.860 5 30 HKBC [O-][N@+]1(Cc2ccccc2)CCCC[C@H]1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 604971336 LWALWBYBZDOOCJ-NSVAZKTRSA-N 415.533 5.370 5 30 HKBC O=C(Sc1ccccc1)c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 2148090 CEWXVIXQSMKJJK-UHFFFAOYSA-N 420.273 6.626 5 30 HKBC Cc1ccc(SC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1 1027131 LGDXLXYLJITPEZ-UHFFFAOYSA-N 407.373 5.040 5 30 HKBC O=[N+]([O-])c1ccc(Oc2nc3cc(Cl)ccc3s2)c(C2SCCS2)c1 1044540 RSHJOHFMFVVUHS-UHFFFAOYSA-N 410.929 6.129 5 30 HKBC c1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(-c3ccccn3)n2)nc1 35654141 HBEYOIGNDGDLJO-UHFFFAOYSA-N 409.492 7.179 5 30 HKBC Cc1ccc(C(=O)N(c2cccc(Cl)c2)c2nc3ccccc3s2)c([N+](=O)[O-])c1 2160835 AQKXTJTYWYDTMZ-UHFFFAOYSA-N 423.881 6.145 5 30 HKBC COc1cccc(OC)c1C(=O)Nc1cc2c(c([N+](=O)[O-])c1C)C(C)(C)CC2(C)C 1048262 AKKFSQAKFVHZJI-UHFFFAOYSA-N 412.486 5.132 5 30 HKBC Cc1cccc(C[N+]2([O-])CC[N+]([O-])([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 65743166 AGPRHOVRGSVTKD-KBHDRSMZSA-N 422.956 5.581 5 30 HKBC in-vitro Brc1c2ccccc2c(-c2cccc(-c3ccccc3)c2)c2ccccc12 148508456 WCMCZLIOCXISPX-UHFFFAOYSA-N 409.326 8.090 5 30 HKBC COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc([N+](=O)[O-])c2n1 90516623 UUMJUNBCKSPWGX-UHFFFAOYSA-N 408.332 5.280 5 30 HKBC Cc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc([N+](=O)[O-])cc1 1042691 JJGMDNJHMGALRK-UHFFFAOYSA-N 407.209 5.222 5 30 HKBC Nc1nc2c(sc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c2ccccc12 20010523 UWWAVAOWRXJHRS-UHFFFAOYSA-N 403.510 6.914 5 30 HKBC Cc1cccc([C@H](CC2(CN(C)C)CCCCC2)OC(=O)c2ccc([N+](=O)[O-])cc2)c1 4368309 NPWZGMZMHFHZEB-QHCPKHFHSA-N 424.541 5.704 5 30 HKBC Cc1cccc(C[N+]2([O-])CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 65743169 NDTIJUDMDNMOFC-RUZDIDTESA-N 406.957 5.568 5 30 HKBC in-vitro COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(-c3cccc(C)c3)no2)cc1 1047071 YUDSRPRBIJWHRR-UHFFFAOYSA-N 403.394 5.421 5 30 HKBC Cc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1[N+](=O)[O-] 1033008 AWHSAGYCVOLLNG-UHFFFAOYSA-N 406.225 5.426 5 30 HKBC O=[N+]([O-])c1cc(C2SCCS2)ccc1Sc1ccc(Br)cc1 3120399 XHIZWOVJXFMVKL-UHFFFAOYSA-N 414.371 5.987 5 30 HKBC Cc1ccc(Sc2ccc([N+](=O)[O-])cc2COC(=O)C=Cc2ccccc2)cc1 2265259434 VISPYMFJGXTYJQ-UHFFFAOYSA-N 405.475 5.811 5 30 HKBC O=[N+]([O-])c1cc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)cs1 1039609 SBJPDPZONGEASD-UHFFFAOYSA-N 409.267 5.411 5 30 HKBC Cc1csc2ncnc(Sc3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)c12 2144114 CIOMHMBWMYFIOP-UHFFFAOYSA-N 422.491 5.311 5 30 HKBC c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)cc1 113178663 FLCOBMXLSOVHGE-UHFFFAOYSA-N 408.504 7.881 5 30 HKBC O=[N+]([O-])c1ccccc1C=Cc1nc2c(C(F)(F)F)cccc2c2c1CCS2 2265279246 UJAOZPBJMQVBEV-UHFFFAOYSA-N 402.397 5.980 5 30 HKBC Cc1cccc(C[N+]2([O-])CC[N+]([O-])([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 65743167 AGPRHOVRGSVTKD-AJVXGCDVSA-N 422.956 5.581 5 30 HKBC in-vitro CN(C)CC1(C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CCCCC1 4368302 UXEKRVFCTZLYSL-JOCHJYFZSA-N 410.514 5.395 5 30 HKBC CC(C)(C)c1cc([N+](=O)[O-])c(OC(=O)c2cccc(C(F)(F)F)c2)c(C(C)(C)C)c1 2161364 KRFYRMCCYWQDSG-UHFFFAOYSA-N 423.431 6.428 5 30 HKBC CCCC[Sn](CCCC)(CCCC)c1ccc([N+](=O)[O-])cc1 195848412 SGYDQFRDDMXSMY-UHFFFAOYSA-N 412.162 5.651 5 30 HKBC CC1CCN(c2ccc([N+](=O)[O-])c(Oc3nc4cc(Cl)ccc4s3)c2)CC1 4300357 RHBBXNPPVSMAQZ-UHFFFAOYSA-N 403.891 5.887 5 30 HKBC O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccnc1Nc1cccc(C(F)(F)F)c1 198712998 SFCGTCCSFNRCEJ-UHFFFAOYSA-N 402.332 5.005 5 30 HKBC CCOC(=O)c1c(-c2cccs2)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 1035534 YHQHYRZAEYOAGE-UHFFFAOYSA-N 419.462 5.353 5 30 HKBC O=C1O[C@H](Nc2ccccc2Sc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc21 3185773 RHHPKLHSNFXYCP-IBGZPJMESA-N 412.854 5.681 5 30 HKBC [O-][N@+]1(Cc2ccccc2)CCCC[C@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1 604971338 LWALWBYBZDOOCJ-REUBFRLUSA-N 415.533 5.370 5 30 HKBC CN(C)CC1(C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)CCCCC1 4368298 UXEKRVFCTZLYSL-QFIPXVFZSA-N 410.514 5.395 5 30 HKBC O=[N+]([O-])c1ccc(N2CCSCC2)cc1Oc1nc2cc(Cl)ccc2s1 4300356 ZLWKAJJUPLQJEF-UHFFFAOYSA-N 407.904 5.203 5 30 HKBC [O-][N@+]1(Cc2ccccc2)CCCC[C@@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1 604971335 LWALWBYBZDOOCJ-GTNKKZTPSA-N 415.533 5.370 5 30 HKBC O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1O[C@H]1CCOC1 6091837 WYJOEQHHWHAJRB-LBPRGKRZSA-N 403.740 5.227 5 30 HKBC O=C(Nc1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 1047675 UGXSLTUNUFRTHU-UHFFFAOYSA-N 403.221 5.946 5 30 HKBC C=Cc1ccc2c(=C3SC=CS3)c3ccccc3c(=C3SC=CS3)c2c1 136055928 PVHQRJPHCJRMKB-UHFFFAOYSA-N 406.622 6.670 5 30 HKBC CC(C)CCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[N+](C)(C)C 141802077 YNYSQVZIHWWRSF-QHCPKHFHSA-N 400.668 5.714 5 30 HKBC O=[N+]([O-])c1cc(C2SCCS2)ccc1Sc1ccc(C(F)(F)F)cn1 3139048 IJWRQANHKVNFAA-UHFFFAOYSA-N 404.460 5.638 5 30 HKBC O=C(c1ccccc1)c1ccc2ccc3c(C(=O)c4ccccc4)ccc4ccc1c2c43 196056642 RZGGOKRYQZPJQD-UHFFFAOYSA-N 410.472 7.046 5 30 HKBC CCN(CC)CCC[C@H](C)Nc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3cc12 5847066 VCYCAXIMHIJMET-KRWDZBQOSA-N 418.585 6.109 5 30 HKBC CCNc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c12)CC[C@@H](C)C3 4334665 PWPDKJJPHSIMOA-GFCCVEGCSA-N 414.556 5.448 5 30 HKBC CC(C)(C)c1cc(Oc2ncccc2[N+](=O)[O-])ccc1Oc1ncccc1[N+](=O)[O-] 2162972 PERNTHQSDFRYGG-UHFFFAOYSA-N 410.386 5.175 5 30 HKBC O=C(Sc1ccccn1)c1ccc(Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 12369661 BBRZBINNRRTOGB-UHFFFAOYSA-N 421.261 6.021 5 30 HKBC O=[N+]([O-])c1cc(C2SCCS2)ccc1OCc1ccc(Cl)c(Cl)c1 2142020 ZAXMJGZFYMWWSK-UHFFFAOYSA-N 402.324 5.959 5 30 HKBC O=C(Nc1ccccc1Sc1ncc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1 1324147 LMOPSARPJQLGHE-UHFFFAOYSA-N 419.384 5.412 5 30 HKBC O=S(=O)(O)c1cc2c(-c3ccccc3)ccnc2c2nccc(-c3ccccc3)c12 198508650 HNBWLQGEVHHGIU-UHFFFAOYSA-N 412.470 5.364 5 30 HKBC O=c1c2cc3[nH]c4ccc5ccccc5c4c(=O)c3cc2[nH]c2ccc3ccccc3c12 96336746 ABACAMWRODPEMU-UHFFFAOYSA-N 412.448 5.982 5 30 HKBC Cc1ccc(Sc2sc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2[N+](=O)[O-])cc1 12369222 KXMGBQCCWRYMOX-UHFFFAOYSA-N 418.521 6.484 5 30 HKBC CC(C)(C)c1csc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1 4323193 BOLXTLBWWGSLIR-UHFFFAOYSA-N 407.395 5.427 5 30 HKBC O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(-c2ccccc2)cc1 2162690 JYRLEIJDUQTWSB-UHFFFAOYSA-N 404.300 5.981 5 30 HKBC O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1O[C@@H]1CCOC1 6091836 WYJOEQHHWHAJRB-GFCCVEGCSA-N 403.740 5.227 5 30 HKBC O=C(Nc1ccccc1Cl)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 1047676 NVJWDSDMUCYQQU-UHFFFAOYSA-N 403.221 5.946 5 30 HKBC CC(C)(C)c1cc([N+](=O)[O-])c(OC(=O)c2ccc(Cl)cc2Cl)c(C(C)(C)C)c1 2161362 UWUBLOMBRUQDRU-UHFFFAOYSA-N 424.324 6.716 5 30 HKBC O=[N+]([O-])c1ccc(N2CCCCC2)cc1Oc1nc2c(Cl)cc(Cl)cc2s1 8626695 XTVPRUKZHWYXQN-UHFFFAOYSA-N 424.309 6.294 5 30 HKBC O=[N+]([O-])c1ccc(-c2csc(COc3ccc(C4SCCS4)cc3)n2)cc1 1047440 YSWFINPCAIRDGY-UHFFFAOYSA-N 416.549 5.776 5 30 HKBC Cc1cccc([C@@H](CC2(CN(C)C)CCCCC2)OC(=O)c2ccc([N+](=O)[O-])cc2)c1 4368307 NPWZGMZMHFHZEB-HSZRJFAPSA-N 424.541 5.704 5 30 HKBC COc1cccc(-c2nnc(-c3cc([N+](=O)[O-])ccc3Oc3cncc(Cl)c3)o2)c1 1024929 XRPQIIKHFYBSJC-UHFFFAOYSA-N 424.800 5.161 5 30 HKBC Cc1cccc(C[N+]2([O-])CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 65743168 NDTIJUDMDNMOFC-VWLOTQADSA-N 406.957 5.568 5 30 HKBC in-vitro O=C(Nc1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl 8617997 NEKCOFZCWKZLMT-UHFFFAOYSA-N 419.289 6.305 5 30 HKBC O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Nc1ncc(C(F)(F)F)cc1Cl 98085052 ZLYLUNQLMZOGQD-UHFFFAOYSA-N 420.096 6.078 5 30 HKBC CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](O)C[N+](C)(C)C 141801846 YNYSQVZIHWWRSF-HSZRJFAPSA-N 400.668 5.714 5 30 HKBC CCc1ccc(-c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 3137847 FRSDTDIIWPMZPV-UHFFFAOYSA-N 415.367 6.062 5 30 HKBC Cc1cc(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl 1042660 IQPFZKDZRHIIMS-UHFFFAOYSA-N 414.188 5.062 5 30 HKBC O=C(Oc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1Cl 2162684 XGXCPOGADWYROQ-UHFFFAOYSA-N 424.556 5.249 5 30 HKBC O=[N+]([O-])c1cc(C(F)(F)F)ccc1SCc1csc2ccc(Cl)cc12 2153112 HNKCPYDUBXPIMU-UHFFFAOYSA-N 403.834 6.774 5 30 HKBC C[N+](C)(Cc1ccccc1)c1ccc(-c2ccc([N+](C)(C)Cc3ccccc3)cc2)cc1 5764719 YKOGERWRKDAJSA-UHFFFAOYSA-N 422.616 6.888 5 30 HKBC CC(C)CCCCCC[N+](C)(CCCCCCC(C)C)CCCCCCC(C)C 60000602 DBGRNKRGZQWZBT-UHFFFAOYSA-N 410.795 9.253 5 30 HKBC CCN(CC)CCC[C@@H](C)Nc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3cc12 5846973 VCYCAXIMHIJMET-QGZVFWFLSA-N 418.585 6.109 5 30 HKBC O=C(c1ccc([N+](=O)[O-])cc1)N(c1cccc(Cl)c1)c1nc2ccccc2s1 1033011 SQGJJGGHSVIPPU-UHFFFAOYSA-N 409.854 5.836 5 30 HKBC O=[N+]([O-])c1ccc(C=Cc2nc3c(C(F)(F)F)cccc3c3c2CCS3)cc1 2265279221 PJYXZRMIZGKZMV-UHFFFAOYSA-N 402.397 5.980 5 30 HKBC CCNc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c12)CC[C@H](C)C3 4334666 PWPDKJJPHSIMOA-LBPRGKRZSA-N 414.556 5.448 5 30 HKBC Cn1c(-c2ccc(Cl)cc2)cnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 1036030 YVRBYSDJMLZXIH-UHFFFAOYSA-N 413.808 5.819 5 30 HKBC O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(C2CCCCC2)cc1 3162283 AQJKUGVZSSBIKN-UHFFFAOYSA-N 410.348 6.362 5 30 HKBC O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1SCc1ccc(Cl)cc1Cl 8649280 XLWQJBCLMWMFTL-UHFFFAOYSA-N 413.713 6.638 5 30 HKBC O=C(Sc1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 2147751 ZFHWWYAUVFAAOZ-UHFFFAOYSA-N 420.273 6.626 5 30 HKBC CCCCCc1ccc(-c2n[nH]c(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 4394006 GGWKMEAREHLJFB-UHFFFAOYSA-N 410.499 5.088 5 30 HKBC Cc1ccc(C(=O)OCc2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 1043277 VBCIPGULVQLTGB-UHFFFAOYSA-N 400.434 5.263 5 30 HKBC O=C(CSc1ssc(=S)c1-c1ccccc1)c1cccc([N+](=O)[O-])c1 2152663 UUDPWMIXXYUYQG-UHFFFAOYSA-N 405.547 6.089 5 30 HKBC O=[N+]([O-])c1ccc(-c2csc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)n2)cc1 12369459 KXRHDQXCUCKJOA-UHFFFAOYSA-N 419.211 6.711 5 30 HKBC CC(C)n1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc2cc(C(F)(F)F)ccc21 1047632 KHBPDKYCPQVGNT-UHFFFAOYSA-N 423.416 5.519 5 30 HKBC CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC 206173070 KAYAUXZFUQHQIO-ODTUPPAISA-O 411.695 5.597 5 30 HKBC c1ccc2c(c1)ccc1op(OC3CCCC3)oc3ccc4ccccc4c3c12 223490695 DCGFCZMKKQEHHD-UHFFFAOYSA-N 400.414 7.968 5 30 HKBC CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12 1846081 PAVKBQLPQCDVNI-UHFFFAOYSA-N 404.558 5.639 5 30 HKBC in-man O=c1c2cc3[nH]c4c(ccc5ccccc54)c(=O)c3cc2[nH]c2c1ccc1ccccc12 114060060 BRRYGOLATSLUES-UHFFFAOYSA-N 412.448 5.982 5 30 HKBC O=C1O[C@@H](Nc2ccccc2Sc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc21 3185775 RHHPKLHSNFXYCP-LJQANCHMSA-N 412.854 5.681 5 30 HKBC Nc1ccccc1Sc1cc(Sc2ccccc2N)c([N+](=O)[O-])cc1Cl 1037218 MADZGXCBHULZOP-UHFFFAOYSA-N 403.916 5.715 5 30 HKBC