smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)N(Br)c1c([C@H](O)CN)ccc(O)c1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 263584394 RPEPDHSSVYJZAR-KBEZCGTCSA-N 443.382 3.887 0 30 IHAC Nc1c(Br)cc(O)c2c1C(=O)c1c(O)ccc(NCc3ccccc3)c1C2=O 31333096 XXFUGAVMGSHTIM-UHFFFAOYSA-N 439.265 3.830 0 30 IHAC Cc1ccc2c(c1)CCN2C(=O)NC1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 19615693 MVNNHNJNWJLTPF-UHFFFAOYSA-N 432.446 3.786 0 30 IHAC O=S(=O)(c1cc(Cl)c(Cl)s1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1 20223878 GJJRXTXGTLBIQE-UHFFFAOYSA-N 446.303 3.980 0 30 IHAC CC(C)(C)OC(=O)NC1CCN(C(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1 96330678 OXWGDTBUKLTJNE-UHFFFAOYSA-N 445.560 3.551 0 30 IHAC CC(C)N(C[C@H](O)COc1cccc2[nH]ccc12)C[C@H](O)COc1cccc2[nH]ccc12 65743329 BLCDDLOHQZZMHH-OALUTQOASA-N 437.540 3.539 0 30 IHAC in-vitro O=C(c1cccs1)c1nn(-c2ccc(Cl)cc2)c2nc(=O)c(Cc3ccccc3)nn12 1035581 ZIHPXFYIRDQHFI-UHFFFAOYSA-N 447.907 3.812 0 30 IHAC CCOC(=O)CCCCCC[C@@H](C(=O)OCC)N(CC[C@H](O)C1CCCCC1)C(N)=O 33606293 FBGRKWRYTJJONG-PMACEKPBSA-N 442.597 3.534 0 30 IHAC C[C@H]1[C@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@@H](c2ccccc2)[C@H]1C 13467632 TVNQPXYDUXKBNI-KYVQNOJUSA-N 436.552 3.744 0 30 IHAC C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 40164286 GHCZAUBVMUEKKP-UNNWRTNMSA-N 449.632 3.594 0 30 IHAC endogenous,in-man CCOC(=O)[C@@]12CCCN(C(=O)OC(C)(C)C)[C@H]1CN(C(=O)OCc1ccccc1)C2 309744756 XFMGXILBCVSCBO-FDDCHVKYSA-N 432.517 3.588 0 30 IHAC CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](N[C@@H]3C[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C3)C[C@H]2C1 1254885638 QVFBFGTYFVUCRP-YFWYZSEYSA-N 435.609 3.867 0 30 IHAC CCC(C)(C)C(=O)O[C@@H]1C[C@H](C(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@H]21 96029751 XKRMLBJLSDIWTC-BFKSSISRSA-N 448.556 3.650 0 30 IHAC COC(=O)[C@H](N)Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1 143336640 PQYGBOTVMKEBBB-OAQYLSRUSA-N 434.577 3.926 0 30 IHAC CC(C)(C)OC(=O)N1C[C@@H](Oc2nccc3ccc(Br)cc23)C[C@H]1C(=O)O 207075000 AHKDRQLDANKKHX-ZFWWWQNUSA-N 437.290 3.839 0 30 IHAC CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21 1656504 BCZFDPQIRPGIJS-UFYCRDLUSA-N 439.556 3.629 0 30 IHAC O=C(Cn1ncc2ccccc2c1=O)NCCc1cn(Cc2ccccc2)c2ccccc12 888088419 YBLWRHDKPXMYGC-UHFFFAOYSA-N 436.515 3.758 0 30 IHAC CC(C)N(C[C@@H](O)COc1cccc2[nH]ccc12)C[C@@H](O)COc1cccc2[nH]ccc12 65743331 BLCDDLOHQZZMHH-RTBURBONSA-N 437.540 3.539 0 30 IHAC in-vitro CC(C)(O)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O 257374336 ACNHBCIZLNNLRS-FHHRXKHGSA-N 435.564 3.957 0 30 IHAC in-vitro Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCS[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 38806747 KBZBNHMHWGWJLF-INIZCTEOSA-N 443.890 3.901 0 30 IHAC COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(C(=O)c4ccco4)CC3)nc12 19834587 SEXOTTGVJVJRAH-UHFFFAOYSA-N 439.415 3.657 0 30 IHAC CCOC(=O)CCCCCC[C@@H](C(=O)OCC)N(CC[C@@H](O)C1CCCCC1)C(N)=O 33606289 FBGRKWRYTJJONG-VQTJNVASSA-N 442.597 3.534 0 30 IHAC C/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O 238751317 PQNNIEWMPIULRS-OMBRQFRDSA-N 428.462 3.684 0 30 IHAC Cc1sc2c(c1C)C(O)=C(C(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)N2C 4481646 GLDMHLCJBKTLNB-UHFFFAOYSA-N 448.444 3.908 0 30 IHAC CCOC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1nc2ccccc2s1)C(F)(F)F 3103374 RGTJMRHNGKZOLR-LJQANCHMSA-N 437.443 3.889 0 30 IHAC CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)[C@@H]1/N=N/c1ccc(O)cc1 111407671 NJOJRXSMIBEWOY-FZFLATATSA-N 443.268 3.821 0 30 IHAC CC[C@@]1(c2cccc(OS(=O)(=O)c3ccc(OC)c(OC)c3)c2)CCCCN(C)C1=O 12366822 DUXUWLXMSKPGLJ-QHCPKHFHSA-N 447.553 3.762 0 30 IHAC Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)cccc3Cl)cc2)n1 1047302 AGYTYXNEJYUMMU-UHFFFAOYSA-N 434.880 3.939 0 30 IHAC COc1ccc(Br)c(-c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)c1 1047031 ORTLEDPRCAUNLS-UHFFFAOYSA-N 427.251 3.621 0 30 IHAC CC(C)(C(=O)NCCSc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1 6058737 YLTOJXXUZUPYQF-UHFFFAOYSA-N 432.489 3.561 0 30 IHAC O=S(=O)(c1ccc(Cl)cc1Cl)N1CCN(c2ncnc3sccc23)CC1 1027287 IRXRDQDOAGCXBD-UHFFFAOYSA-N 429.354 3.509 0 30 IHAC COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccco3)n1N)oc1ccccc12 11592441 PGZMBMVQRAMXRK-UHFFFAOYSA-N 435.465 3.891 0 30 IHAC Cc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(Cl)ccc2Cl)cc1C 1033856 SXPWFQLUZNCWFR-SFHVURJKSA-N 434.323 3.580 0 30 IHAC CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)[C@H]1/N=N/c1ccc(O)cc1 111407677 NJOJRXSMIBEWOY-CVTQAYBASA-N 443.268 3.821 0 30 IHAC CN1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]1CC(=O)c1ccc(-c2ccccc2)cc1 299804257 LTWXYDRMEPGMLU-QTJGBDASSA-N 426.472 3.730 0 30 IHAC O=S(=O)(c1ccc2c(c1)CCO2)N1CCN(C2c3ccccc3-c3ccccc32)CC1 19835193 YVSKWBKZLICPLN-UHFFFAOYSA-N 432.545 3.698 0 30 IHAC CCOC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3N2C(=O)OCc2ccccc2)CC1 8636559 SPVOLDHMHVNGRC-QFIPXVFZSA-N 436.508 3.556 0 30 IHAC COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@](O)(c1ccccc1)C2=O 32286842 NDCIVRRYDLXXKD-RPBOFIJWSA-N 436.460 3.925 0 30 IHAC COc1ccc([C@@H]2OC(=O)N3C[C@@H](OC(C)=O)c4cc(OC)c(OC)cc4[C@H]23)cc1OC 39136232 IRWBXSBGVPHVRU-VSKRKVRLSA-N 443.452 3.573 0 30 IHAC CC(C)CN(CCCN1CCN(CCCNc2nc3ccccc3[nH]2)CC1)CC(C)C 27209228 KLKKWCPJBTXWOV-UHFFFAOYSA-N 428.669 3.987 0 30 IHAC CC[C@]1(c2cccc(OS(=O)(=O)c3ccc(OC)c(OC)c3)c2)CCCCN(C)C1=O 12366821 DUXUWLXMSKPGLJ-HSZRJFAPSA-N 447.553 3.762 0 30 IHAC O=S(=O)(c1nc2ccccc2s1)C(Br)(Br)Br 31333964 NREKJIIPVVKRNO-UHFFFAOYSA-N 449.971 3.866 0 30 IHAC COC(=O)c1cccc(-c2ncc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1 202503758 CZWMSXSKQNGTSD-UHFFFAOYSA-N 427.501 3.956 0 30 IHAC CCCCN1Cc2c(n(CC(=O)c3ccccc3)c3cc(-c4ccccc4)nn3c2=O)C1=O 8636568 LKSSOJMVTGBRIR-UHFFFAOYSA-N 440.503 3.802 0 30 IHAC CCCc1c(Cc2ccc(-c3sccc3-c3nnn[nH]3)cc2)c(O)nc2nc(C)nn12 33895357 DRMGKOMHHBBKDH-UHFFFAOYSA-N 432.513 3.590 0 30 IHAC Fc1cccc(Cl)c1CN1CCN(CCCNc2nccc(C(F)(F)F)n2)CC1 20412730 HTWDCKWLOUTSCO-UHFFFAOYSA-N 431.865 3.908 0 30 IHAC Cc1ccc(Cl)c(NS(=O)(=O)c2nc3nc(Cl)cc(Cl)n3n2)c1Cl 34433823 FWQYDFJTQRNKMD-UHFFFAOYSA-N 427.100 3.847 0 30 IHAC CC(=O)Nc1ccc(C(=O)CSc2n[nH]c(=O)n2-c2ccccc2C(F)(F)F)cc1 1030391 QKHMBEHKZCTXJT-UHFFFAOYSA-N 436.415 3.513 0 30 IHAC COc1ccccc1CN1CCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1 24974191 DWEKNXSGEYGYHT-UHFFFAOYSA-N 448.533 3.891 0 30 IHAC COC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)cc(Cl)c1 1043330 DHFPSLQKIAEQLV-KRWDZBQOSA-N 427.309 3.537 0 30 IHAC CCCCCc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20421604 VZKVWNCIMNCTLC-UHFFFAOYSA-N 430.570 3.655 0 30 IHAC CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)CC1 72233077 VPOSUBDVYKXMGF-OAQYLSRUSA-N 431.596 3.799 0 30 IHAC C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 8551808 GHCZAUBVMUEKKP-QILSPUKBSA-N 449.632 3.594 0 30 IHAC endogenous,in-man COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)c1cccnc1Oc1ccccc1 1042582 PUZAWJSKMXBAHD-UHFFFAOYSA-N 438.436 3.939 0 30 IHAC OCc1n[nH]nc1-c1ccc2c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)n[nH]c2c1 14949271 FNWHPLLNMLOZTL-UHFFFAOYSA-N 427.512 3.975 0 30 IHAC in-vivo O=C1C(Cc2ccc(O)cc2)=NC2=C(Cc3ccccc3)N[C@@H]3c4ccc(O)cc4C[C@H]3N12 39132451 FOANNEDRDHNQHA-JWQCQUIFSA-N 437.499 3.605 0 30 IHAC CCCC[Sn](CCCC)(CCCC)c1cn(CC(=O)OC)nn1 216724363 DPXQOPULVMBFPX-UHFFFAOYSA-N 430.181 3.507 0 30 IHAC COC(CN(Cc1ccc(F)c(Br)c1)S(=O)(=O)c1ccc(C)cc1)OC 116551359 YMWAWNGTJDKAQE-UHFFFAOYSA-N 446.338 3.706 0 30 IHAC Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccc(F)c(F)c1 1039996 OKGVFTOBYXYWQE-UHFFFAOYSA-N 448.520 3.940 0 30 IHAC CCOC(=O)N1CCc2c(sc3[nH]c(=O)n(-c4ccc(Cl)c(Cl)c4)c(=O)c23)C1 1036136 ITOOLDMDWIIQBR-UHFFFAOYSA-N 440.308 3.562 0 30 IHAC CC(C)CCn1cc(CCNC(=O)Cn2nc(-c3ccco3)ccc2=O)c2ccccc21 888088439 ZMCHAACKTPGLTN-UHFFFAOYSA-N 432.524 3.863 0 30 IHAC COC(Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1)OC 1031618 AMPKOFCFHGJKTN-UHFFFAOYSA-N 432.933 3.948 0 30 IHAC O=S(=O)(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccc2cccnc12 1028717 MGSHKGINXAWANB-UHFFFAOYSA-N 434.399 3.782 0 30 IHAC Cc1cc(Cl)c(N2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)cc1S(C)(=O)=O 19615502 JBRVUPJXHRBGGN-UHFFFAOYSA-N 447.910 3.788 0 30 IHAC Cc1c(-c2ccccc2)c(=O)n(C)c2c1c(=O)n(-c1ccccc1)c(=O)n2-c1ccccc1 1036857 JUCWJXHVDRKDCT-UHFFFAOYSA-N 435.483 3.816 0 30 IHAC CC(=O)c1ccccc1N/C=C/c1nnnn1-c1ccc(I)cc1 100068494 LGJDCOYTCNMEOT-ZHACJKMWSA-N 431.237 3.552 0 30 IHAC CCOC(=O)c1c(C)csc1NC(=O)CC(=O)Nc1scc(C)c1C(=O)OCC 3126540 GPEWVLNKZVZNMZ-UHFFFAOYSA-N 438.527 3.747 0 30 IHAC O[C@@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 95921626 FCENHFYMICMPTH-HXPCJYLWSA-N 448.515 3.989 0 30 IHAC in-vitro CCC(C)(C)C(=O)O[C@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 22061219 WJKSTNFUSXHVRJ-ZEUMIXTGSA-N 434.573 3.701 0 30 IHAC Cn1c(CSCc2nc(-c3ccc(Cl)cc3)cs2)nnc1SCC(N)=O 2142336 RELJOTCINKPOKD-UHFFFAOYSA-N 425.992 3.603 0 30 IHAC Cc1ccc([S@](C)(=O)=NC(=O)NS(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1 13466124 LNTCBEHKJJTOKR-VWLOTQADSA-N 437.326 3.792 0 30 IHAC CCOC(=O)C1CCN(C(=O)[C@H]2Cc3ccccc3N2C(=O)OCc2ccccc2)CC1 8636560 SPVOLDHMHVNGRC-JOCHJYFZSA-N 436.508 3.556 0 30 IHAC CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C 223085997 FJUKBDRJUMGMMY-LBPRGKRZSA-N 432.318 3.805 0 30 IHAC CCOC(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1NC(=S)NC(=O)OCC 8648846 VFIQKAQJODZPOH-UHFFFAOYSA-N 426.564 3.870 0 30 IHAC COc1ccc(C(=O)ON=Cc2ccc(S(=O)(=O)c3ccc(Cl)cc3)nc2)cc1 254745801 PODWUDNADKMSHK-UHFFFAOYSA-N 430.869 3.767 0 30 IHAC COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)cc(Cl)c1 1043329 DHFPSLQKIAEQLV-QGZVFWFLSA-N 427.309 3.537 0 30 IHAC COC(=O)C1=C(Nc2ccc(OS(=O)(=O)c3ccccc3Cl)cc2)CSC1 8637285 DUZIIDGPVBYBQM-UHFFFAOYSA-N 425.915 3.694 0 30 IHAC COc1ccc([C@@H]2OC(=O)N3C[C@@H](OC(C)=O)c4cc(OC)c(OC)cc4[C@@H]23)cc1OC 39136230 IRWBXSBGVPHVRU-FSSWDIPSSA-N 443.452 3.573 0 30 IHAC Cc1nc(-c2ccc(S(=O)(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)s2)cs1 1023444 VADNKXXIHQEKQA-UHFFFAOYSA-N 443.616 3.812 0 30 IHAC CC[C@@H](N=c1[nH]c(-c2cccc(Cl)n2)nc(=N[C@@H](C)C(F)(F)F)[nH]1)C(F)(F)F 2265378680 UKLTZEFFGFXVGV-IONNQARKSA-N 428.768 3.546 0 30 IHAC CCN(CC)c1cnn(CC(=NOC)c2ccc(Cl)cc2)c(=O)c1Br 254746333 QPBPIYCOGJHMSC-UHFFFAOYSA-N 427.730 3.556 0 30 IHAC Cc1oc(S(=O)(=O)N2CCOCC2)cc1-c1nc(-c2ccc(C(C)(C)C)cc2)no1 1028675 RFBBUKVBJKZMBW-UHFFFAOYSA-N 431.514 3.623 0 30 IHAC CC1(C)C[C@H](NC(=O)N2CCCCCC2=O)C[C@@](C)(CNC(=O)N2CCCCCC2=O)C1 31333366 OUXZKCYUOAUYIV-MHECFPHRSA-N 448.608 3.796 0 30 IHAC COC(=O)CCCCCC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CC[C@@H](O)CSc1ccccc1F 256960530 WXWNDRIOPFNYII-QIYLELGZSA-N 442.593 3.930 0 30 IHAC COc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@](O)(c1ccccc1)C2=O 32286845 NDCIVRRYDLXXKD-DQEYMECFSA-N 436.460 3.925 0 30 IHAC CC(C)(C)OC(=O)N1CCC(C(=O)C(=N)N(O)c2ccc(F)c(Br)c2)CC1 2265362078 BSVJTOZVCRBBSD-UHFFFAOYSA-N 444.301 3.977 0 30 IHAC Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccccc4)n3C)s2)no1 2156652 JTBGNFXVJLEFFC-UHFFFAOYSA-N 426.527 3.941 0 30 IHAC C/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@H]1OC(=O)C=C[C@H]1C)OP(=O)(O)O 257889011 PQNNIEWMPIULRS-ZMVYDSMPSA-N 428.462 3.684 0 30 IHAC CC[C@H](c1ccc(OS(=O)(=O)O)cc1)[C@@H](CC)c1ccc(OS(=O)(=O)O)cc1 238790470 CMVKKHOQVDJKFU-HDICACEKSA-N 430.500 3.737 0 30 IHAC O=C(O[C@@H](COc1ccccc1)Cn1ccnc1)c1ccc(I)cc1 38470417 MDOHXSOIUBWTNI-GOSISDBHSA-N 448.260 3.792 0 30 IHAC Cc1cc(C)cc(NC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(Cl)ccc2Cl)c1 1033846 HZBVCLVIIMJLGZ-SFHVURJKSA-N 449.338 3.971 0 30 IHAC CON(C)C(=O)[C@@H](COC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 208605938 NAZGMPRIGILXOT-OAQYLSRUSA-N 426.513 3.729 0 30 IHAC COc1ccccc1C=CS(=O)(=O)NCCNc1ncc(C(F)(F)F)cc1Cl 2265279477 OBYNLURSRPYWME-UHFFFAOYSA-N 435.855 3.765 0 30 IHAC Cc1c([C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C(=O)O)cnn1C 725242081 DTYMARNOTZCOKD-FCHUYYIVSA-N 431.492 3.778 0 30 IHAC Cn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccc2nonc2c1 1040123 MPXINFNIWPYTSO-UHFFFAOYSA-N 434.403 3.768 0 30 IHAC O=C(OCCSCCS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 3083027 QGYONDLXCYWFGW-UHFFFAOYSA-N 426.170 3.760 0 30 IHAC CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cc(Cl)sc2Cl)CC1 1030016 NPYFAQWMCOXPLB-UHFFFAOYSA-N 429.391 3.980 0 30 IHAC O=C(Cc1ccccc1)NC1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 1037011 POZHZNDYSZPAOQ-UHFFFAOYSA-N 427.353 3.505 0 30 IHAC CC(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@@H]3CC[C@]12C 575627404 JPIPMZOEOOUEIG-ICQXFURSSA-N 436.548 3.995 0 30 IHAC in-vitro COc1ccc(C2=NO[C@@H](COC(=O)c3ccc(I)cc3)C2)cc1 1035332 GOPNNBNKQNACNY-MRXNPFEDSA-N 437.233 3.650 0 30 IHAC CC(=O)NSC(C)(C)[C@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 45331591 JVSWPSPQQHFYKM-FQEVSTJZSA-N 442.537 3.883 0 30 IHAC CC(=O)N(Br)c1c([C@H](O)CN)ccc(O)c1O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263584393 RPEPDHSSVYJZAR-AXYPVASZSA-N 443.382 3.887 0 30 IHAC CCOC(Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C)OCC 1031874 IPPQKRJBTSYLGA-UHFFFAOYSA-N 433.361 3.794 0 30 IHAC COc1ccc2nc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)sc2c1 12494248 UDQHGKVNVQSPQU-UHFFFAOYSA-N 432.552 3.951 0 30 IHAC O=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1 1324200 PSYSHBCEIPQNSJ-UHFFFAOYSA-N 438.292 3.614 0 30 IHAC Cc1nn(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)c(C)c1[N+](=O)[O-] 33957903 BDQTWPJLFCTEJH-FOKLQQMPSA-N 441.875 3.791 0 30 IHAC CN1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]1CC(=O)c1ccc(-c2ccccc2)cc1 299804258 LTWXYDRMEPGMLU-XWGVYQGASA-N 426.472 3.730 0 30 IHAC O=C(c1cccs1)N1CCCN(C[C@H](O)COc2ccc(Cl)c(Cl)c2)CC1 4480601 KZZPPLXEMPSROA-AWEZNQCLSA-N 429.369 3.643 0 30 IHAC CN1CC[C@]2(N3CCOCC3)[C@H](C1)N=NN2c1cc(C(F)(F)F)cc(C(F)(F)F)c1 248087811 SWFOFFUNLSUYTM-JKSUJKDBSA-N 437.388 3.644 0 30 IHAC N/C(CCN1CCN([C@H]2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1)=N/O 96336726 YEMQQGOVJNMNEH-SFHVURJKSA-N 434.968 3.982 0 30 IHAC O=C(O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 725378777 XQSVLEABBOYLNZ-QHCPKHFHSA-N 448.519 3.723 0 30 IHAC N/C(CCN1CCN([C@@H]2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1)=N/O 96336728 YEMQQGOVJNMNEH-GOSISDBHSA-N 434.968 3.982 0 30 IHAC O=C(CN1CCN(c2nc3cc(Cl)ccc3s2)CC1)c1ccc2c(c1)OCCO2 35601061 PFZHFAFAEHLVBO-UHFFFAOYSA-N 429.929 3.726 0 30 IHAC CCCCCn1c(SCc2cc(=O)[nH]c(C34CC5CC(CC(C5)C3)C4)n2)n[nH]c1=O 13469602 IPHANCVCORUICU-UHFFFAOYSA-N 429.590 3.605 0 30 IHAC CC(=O)O[C@H]1[C@H](C)O[C@@H](Sc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O 39937394 OESKCJVZEVEFLO-PRMJJDQESA-N 430.522 3.972 0 30 IHAC in-vitro CC[C@H](N=c1[nH]c(-c2cccc(Cl)n2)nc(=N[C@@H](C)C(F)(F)F)[nH]1)C(F)(F)F 2265378679 UKLTZEFFGFXVGV-CBAPKCEASA-N 428.768 3.546 0 30 IHAC O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]12 38599856 IJTAXRQQXZVWQA-ZPJGBUAPSA-N 448.515 3.989 0 30 IHAC in-vitro S=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2)Nc1ccc(Br)c(Cl)c1 100242121 GAQHIVHFFHJUMD-RVBZMBCESA-N 431.812 3.733 0 30 IHAC O=C(N=S1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 12367196 TXGSKXIHSNEMPM-UHFFFAOYSA-N 431.366 3.640 0 30 IHAC CCOC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C 5856365 DADGESXUBSRHSL-ZUGRACOYSA-N 428.525 3.934 0 30 IHAC O=C(O[C@@H](CN1CCC2(CC1)OCCO2)C(F)(F)F)c1cccc(C(F)(F)F)c1 33407135 GXUWOBTUNBQOPU-AWEZNQCLSA-N 427.341 3.632 0 30 IHAC CC(C)N(C[C@H](O)COc1cccc2[nH]ccc12)C[C@@H](O)COc1cccc2[nH]ccc12 65743330 BLCDDLOHQZZMHH-KDURUIRLSA-N 437.540 3.539 0 30 IHAC in-vitro CCOC(=O)Cc1nn(Cc2nc(-c3ccc(F)c(F)c3)cs2)c(=O)c2ccccc12 1046834 MMZAFWRLFPFTIR-UHFFFAOYSA-N 441.459 3.952 0 30 IHAC Cc1c(NCc2c(C(C)C)c(=O)n(-c3ccccc3)n2C)c(=O)n(-c2ccccc2)n1C 608210 JPKRUWRMHGVJCV-UHFFFAOYSA-N 431.540 3.709 0 30 IHAC in-man Cc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(Cl)ccc2Cl)cc1C 1033855 SXPWFQLUZNCWFR-GOSISDBHSA-N 434.323 3.580 0 30 IHAC Cc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCS[C@@H]2c2cccc(Cl)c2)cc1[N+](=O)[O-] 38806779 ZSMNHWJTKRNTNP-MRXNPFEDSA-N 443.890 3.901 0 30 IHAC CCOC(=O)/C(=C(/C)Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 8616814 UINMQABYYXWHPE-BWCLHNGZSA-N 426.444 3.663 0 30 IHAC C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 1070008911 GHCZAUBVMUEKKP-TZSZLJNASA-N 449.632 3.594 0 30 IHAC O=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)c1csc2ccccc12 1034367 TWFPDTMCTGZDTE-UHFFFAOYSA-N 425.491 3.522 0 30 IHAC COC(=O)c1sc(-c2cccs2)cc1NS(=O)(=O)c1ccsc1C(=O)OC 8618180 NBKPYXPRGGESAL-UHFFFAOYSA-N 443.549 3.912 0 30 IHAC CCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(O)nc2nc(C)nn12 33895349 NCCKPPZZRARSHM-UHFFFAOYSA-N 426.484 3.529 0 30 IHAC CC(C)(C)OC(=O)N1CCC[C@](Cc2ccccc2I)(C(=O)O)C1 35571489 BUNBQVYKGZFTTE-GOSISDBHSA-N 445.297 3.936 0 30 IHAC O=C(C[C@@H]1C(=O)NCCN1C(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 1033861 DCDKLJWOFRXYQP-MRXNPFEDSA-N 440.714 3.616 0 30 IHAC COC(=O)c1sccc1NS(=O)(=O)c1ccc(-c2ccnc(SC)n2)s1 3129145 GQRNQZHJNAFCMC-UHFFFAOYSA-N 427.554 3.576 0 30 IHAC CC(C)(C)NC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1 1035909 ZGHWZLTTXDTGIO-HNNXBMFYSA-N 434.562 3.885 0 30 IHAC CCN(CC)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N(CC)CC)s2)s1 1039510 DQKXSNSENLQSRW-UHFFFAOYSA-N 436.646 3.538 0 30 IHAC COC(=O)[C@@H](CCC1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)OCc1ccccc1 16697296 VJZVHJBSUUOYDL-LJQANCHMSA-N 434.533 3.882 0 30 IHAC O=C(c1cccs1)N1CCCN(C[C@@H](O)COc2ccc(Cl)c(Cl)c2)CC1 8616544 KZZPPLXEMPSROA-CQSZACIVSA-N 429.369 3.643 0 30 IHAC COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C=O)c2C)-n2c(C)nnc21 217697798 JWRIVALJVPCOPT-AWEZNQCLSA-N 428.901 3.867 0 30 IHAC COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c3ccccc23)ccc1N1CCOCC1 1029367 JZJWCFBUSSQXPY-UHFFFAOYSA-N 440.521 3.572 0 30 IHAC COC(=O)[C@@H](CCS(C)(=O)=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 725712270 PUMNFTGHPIATFP-HSZRJFAPSA-N 437.561 3.544 0 30 IHAC CCN(CC)S(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1 1775962578 UCBIQZUJJSVQHL-UHFFFAOYSA-N 427.530 3.577 0 30 IHAC COc1ccc(C2=NO[C@H](COC(=O)c3ccc(I)cc3)C2)cc1 8636889 GOPNNBNKQNACNY-INIZCTEOSA-N 437.233 3.650 0 30 IHAC C=C[Si](C)(C)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 225752908 OSDDJKHOWAJPID-UHFFFAOYSA-N 435.231 3.669 0 30 IHAC CCOc1cc(C=NNC(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)ccc1O 254624694 QIBIMKBKMKUCRX-UHFFFAOYSA-N 431.802 3.543 0 30 IHAC C[N+]([O-])=Cc1cccc(OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 3118764 QVVQWIYNZZPAJX-UHFFFAOYSA-N 442.869 3.514 0 30 IHAC O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(OC(F)(F)F)cc1 20421497 AVBQNRANMVDEFX-UHFFFAOYSA-N 448.367 3.760 0 30 IHAC Cc1nc2n(/c(=N/O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 144956548 XDFWMDBUYFSLPE-WNAAXNPUSA-N 425.508 3.520 0 30 IHAC COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1 3951623 RRVZOJQBRVGMMK-HCBGRYSISA-N 434.488 3.736 0 30 IHAC O=C1C(Cc2ccc(O)cc2)=NC2=C(Cc3ccccc3)N[C@H]3c4ccc(O)cc4C[C@H]3N12 39132449 FOANNEDRDHNQHA-RPBOFIJWSA-N 437.499 3.605 0 30 IHAC O=C(CSc1nncn1-c1ccc2c(c1)OCCO2)Nc1cccc(C(F)(F)F)c1 1035880 LTOWKVPKVGTBHE-UHFFFAOYSA-N 436.415 3.788 0 30 IHAC CC(=O)O[C@]1(C(C)=O)C[C@@H](O)[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@@]21C 96030338 HRANPRDGABOKNQ-DFCJPXBBSA-N 432.944 3.578 0 30 IHAC in-vitro CC(=NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(-n2cc(C#N)c(O)nc2=O)cc1 254525921 IWRALPIUOSCDHC-UHFFFAOYSA-N 448.792 3.713 0 30 IHAC CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccccc1C(F)(F)F 1031508 LRONKEKIVVEMDE-UHFFFAOYSA-N 445.444 3.748 0 30 IHAC Cc1nn(C)c(Oc2ccc(Cl)cc2)c1-c1noc(C)c1C(=O)N[C@H](C(=O)O)C(C)C 1615773602 CIGHDXGXFVGVLG-KRWDZBQOSA-N 446.891 3.977 0 30 IHAC O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1cc(Cl)cc(Cl)c1 19835108 OHXVIEZSXRFWCH-UHFFFAOYSA-N 436.339 3.698 0 30 IHAC O=C(OCC1c2ccccc2-c2ccccc21)N1CC2(CCOCC2)[C@](F)(C(=O)O)C1 1535642798 ZTTWWZVXJCRJKA-XMMPIXPASA-N 425.456 3.841 0 30 IHAC Cc1nc2c(cnn2-c2ccccc2)c(=O)n1NC(=O)Nc1ccc(Cl)c(Cl)c1 1036172 DGZFCVDASPJGER-UHFFFAOYSA-N 429.267 3.973 0 30 IHAC COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(F)cc(F)cc1F 1031268 BYVGBCDXVPMRBC-UHFFFAOYSA-N 433.180 3.846 0 30 IHAC CS(=O)(=O)c1ccc(C(=O)OC2=CC(=O)CCC2)c(Cl)c1COCC(F)(F)F 22013399 OBAMHTWSCBVWGB-UHFFFAOYSA-N 440.823 3.616 0 30 IHAC COc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)c(Cl)c1 1048465 FMNGPCUKNHTHHE-UHFFFAOYSA-N 448.928 3.973 0 30 IHAC Cc1ccc(C)c(C(=O)N2CCN(c3c(COc4cccnc4C)c(C)nn3C)CC2)c1 725712284 SYTAOHCNYBNWOF-UHFFFAOYSA-N 433.556 3.590 0 30 IHAC Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)Oc2cccc3ccccc23)cc1 96331886 SFJAAPBNJDCNJK-NRFANRHFSA-N 426.538 3.530 0 30 IHAC O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)N1CCN(Cc2ccccc2)CC1 1565524995 UXZCCZVIJLARRF-UHFFFAOYSA-N 449.620 3.643 0 30 IHAC COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@](O)(c1ccccc1)C2=O 32286844 NDCIVRRYDLXXKD-JWQCQUIFSA-N 436.460 3.925 0 30 IHAC O=S(=O)(Nc1ccc2c(c1)OCCO2)c1csc(-c2cc(C(F)(F)F)on2)c1 1032463 HSSFXCNSTCCXLK-UHFFFAOYSA-N 432.401 3.994 0 30 IHAC C[C@H]1CN(CCCNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](C)O1 36047501 CXYDQSAATGZGSO-TXEJJXNPSA-N 448.429 3.502 0 30 IHAC O=S(=O)(N=S1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1 20443153 DSFATGMAXPMUDW-UHFFFAOYSA-N 437.896 3.765 0 30 IHAC O=C(CN(Cc1ccco1)C(=O)CSc1nc2ccccc2o1)NC1CCCCC1 1365574 NYYNQMXBYQBDDO-UHFFFAOYSA-N 427.526 3.991 0 30 IHAC C[C@@H](C(=O)OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 207945090 GFPZVFFQFHJUMK-VLIAUNLRSA-N 425.481 3.956 0 30 IHAC CN1CCc2c(sc3nc(NC(=O)c4ccc(OC(F)(F)F)cc4)sc(=O)c23)C1 4481177 NHOPSWBYHHOYIF-UHFFFAOYSA-N 441.456 3.857 0 30 IHAC CCOC(=O)[C@](NC(=O)c1ccccc1OC)(Nc1ccc(C(C)=O)cc1)C(F)(F)F 8637085 RDYYJFZMZMZLSY-HXUWFJFHSA-N 438.402 3.561 0 30 IHAC CC(=O)O[C@@]1(C(C)=O)C[C@@H](O)[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@@]21C 96030337 HRANPRDGABOKNQ-CRNCZTEUSA-N 432.944 3.578 0 30 IHAC in-vitro C[C@H]1[C@@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@@H](c2ccccc2)[C@H]1C 12367948 TVNQPXYDUXKBNI-SSVHHLKVSA-N 436.552 3.744 0 30 IHAC CC(=O)O[C@H]1[C@H](C)O[C@@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O 90759990 OESKCJVZEVEFLO-NKOJSYJKSA-N 430.522 3.972 0 30 IHAC in-vitro N=c1c2cnn(-c3ccccc3)c2ncn1NC(=S)Nc1ccc(Cl)cc1Cl 8636728 QALZEXRDELVTIM-UHFFFAOYSA-N 430.324 3.949 0 30 IHAC CC1(C)C[C@@H](NC(=O)N2CCCCCC2=O)C[C@@](C)(CNC(=O)N2CCCCCC2=O)C1 31333360 OUXZKCYUOAUYIV-HOYKHHGWSA-N 448.608 3.796 0 30 IHAC Cc1nc(-c2ccc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)s2)cs1 35590126 APWJXXSEXKRIOG-UHFFFAOYSA-N 433.624 3.729 0 30 IHAC CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21 1656505 BCZFDPQIRPGIJS-ZCNNSNEGSA-N 439.556 3.629 0 30 IHAC COc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@@](O)(c1ccccc1)C2=O 32286847 NDCIVRRYDLXXKD-LOSJGSFVSA-N 436.460 3.925 0 30 IHAC CN1CC[C@@]2(N3CCOCC3)[C@H](C1)N=NN2c1cc(C(F)(F)F)cc(C(F)(F)F)c1 248087804 SWFOFFUNLSUYTM-HOTGVXAUSA-N 437.388 3.644 0 30 IHAC CS(=O)(=O)NC(=O)c1cc(Oc2cc(C(F)(F)F)ccc2Cl)ccc1[N+](=O)[O-] 147395917 XPYNGOWSSHSFIV-UHFFFAOYSA-N 438.767 3.749 0 30 IHAC CC1=C/C(=C(\c2ccc(N(C)C)cc2)c2cc(C)c(O)c(C(=O)O)c2)C=C(C(=O)O)C1=O 31332045 DVJAVMLTYYPMJM-FXBPSFAMSA-N 433.460 3.807 0 30 IHAC Cc1cc(S(=O)(=O)N2CCC(NC(=O)Cc3ccccc3)CC2)c(Cl)cc1Cl 1037016 HLIJMGAZAPSTLS-UHFFFAOYSA-N 441.380 3.814 0 30 IHAC O=C1C(Cc2ccc(O)cc2)=NC2=C(Cc3ccccc3)N[C@H]3c4ccc(O)cc4C[C@@H]3N12 39132450 FOANNEDRDHNQHA-DQEYMECFSA-N 437.499 3.605 0 30 IHAC CON=Cc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1 263625766 NAZXPGOWNUINLU-UHFFFAOYSA-N 437.283 3.844 0 30 IHAC CC(C)(C)OC(=O)N1CCC[C@@](Cc2ccccc2I)(C(=O)O)C1 35571487 BUNBQVYKGZFTTE-SFHVURJKSA-N 445.297 3.936 0 30 IHAC CN1CC[C@@]2(N3CCOCC3)[C@@H](C1)N=NN2c1cc(C(F)(F)F)cc(C(F)(F)F)c1 4481906 SWFOFFUNLSUYTM-CVEARBPZSA-N 437.388 3.644 0 30 IHAC Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CCCNC2)c1O 115477912 NGYNBSHYFOFVLS-GFCCVEGCSA-N 441.912 3.663 0 30 IHAC S=C(NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2)Nc1ccc(Br)c(Cl)c1 100242117 GAQHIVHFFHJUMD-MWODSPESSA-N 431.812 3.733 0 30 IHAC C[C@@H]1CN(CCCNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](C)O1 36047503 CXYDQSAATGZGSO-VXGBXAGGSA-N 448.429 3.502 0 30 IHAC COC(=O)CCCCCC[C@H]1[C@H](CC[C@H](O)CSc2ccccc2F)[C@@H](O)C[C@H]1O 256960532 WXWNDRIOPFNYII-RDIJVOARSA-N 442.593 3.930 0 30 IHAC COc1ccc(OC[C@@H](O)CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)cc1 1032788 UIXFOWSOEIXQOL-INIZCTEOSA-N 428.872 3.706 0 30 IHAC CC1(C)C[C@@H](NC(=O)N2CCCCCC2=O)C[C@](C)(CNC(=O)N2CCCCCC2=O)C1 31333372 OUXZKCYUOAUYIV-KOSHJBKYSA-N 448.608 3.796 0 30 IHAC COC[C@H]1Cc2cc(OC)c3c(c2[C@@H](c2ccc(OC)c(OC)c2)[C@H]1COC)OCO3 1614150 LBJCUHLNHSKZBW-WWMYMODYSA-N 430.497 3.654 0 30 IHAC in-vitro CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@@H]1C 575124582 OESKCJVZEVEFLO-IQGNASQBSA-N 430.522 3.972 0 30 IHAC in-vitro COC(=O)[C@H](CCS(C)(=O)=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 725712271 PUMNFTGHPIATFP-QHCPKHFHSA-N 437.561 3.544 0 30 IHAC CCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 22061207 ZHTMJJNBYMYMRV-VVSCFXOTSA-N 434.573 3.701 0 30 IHAC in-vitro CC(C)(C)OC(=O)N1C[C@H](Oc2nccc3ccc(Br)cc23)C[C@H]1C(=O)O 140899158 AHKDRQLDANKKHX-HIFRSBDPSA-N 437.290 3.839 0 30 IHAC in-vitro CC(=O)c1ccc(NC(=O)CN2CCN(c3nc4cc(Cl)ccc4s3)CC2)cc1 63150931 XCEKSYMJOGXZMQ-UHFFFAOYSA-N 428.945 3.913 0 30 IHAC O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1 538286 NOSNJBQFOSLJCA-UHFFFAOYSA-N 439.563 3.913 0 30 IHAC in-man COC(=O)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1N1CCOCC1 12369227 RNTDBXSWHRIDDK-UHFFFAOYSA-N 439.390 3.852 0 30 IHAC C[C@@H]1[C@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@H](c2ccccc2)[C@H]1C 252428667 TVNQPXYDUXKBNI-JHESGUABSA-N 436.552 3.744 0 30 IHAC CCCC[Sn]1(CCCC)SCC(=O)OCCOC(=O)CS1 195914026 OQPYRRNNMIEEPM-UHFFFAOYSA-L 441.203 3.595 0 30 IHAC COc1cccc(OC)c1NC(=O)NC(=O)c1c(OC)c(Cl)cc(Cl)c1OC 1031338 UVTCYQKAPJYOGA-UHFFFAOYSA-N 429.256 3.990 0 30 IHAC C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C 1070008910 GHCZAUBVMUEKKP-QHALZBTLSA-N 449.632 3.594 0 30 IHAC O=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cc1 1046887 NBPPDLIWBSCTMP-UHFFFAOYSA-N 427.322 3.750 0 30 IHAC CC(=O)Cc1ccc2oc(=O)c(O)c(Cc3ccccc3)c2c1I 201176544 UOEWZCAUYWGPQN-UHFFFAOYSA-N 434.229 3.826 0 30 IHAC Cn1c(Cc2nc(-c3cnccn3)no2)nnc1SCc1c(Cl)cccc1Cl 1040021 KKRZOMKPHVEYII-UHFFFAOYSA-N 434.312 3.845 0 30 IHAC C[C@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 143966961 GFPZVFFQFHJUMK-VBKZILBWSA-N 425.481 3.956 0 30 IHAC CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c1N 1037605 NYRHNALIEIZLRT-UHFFFAOYSA-N 436.338 3.859 0 30 IHAC Cc1ccccc1NC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc1cc(Cl)ccc1Cl 1033849 QFJNPXNACKQJQL-QGZVFWFLSA-N 435.311 3.663 0 30 IHAC O=C(OCC1c2ccccc2-c2ccccc21)N1CC2(CCOCC2)[C@@](F)(C(=O)O)C1 1535642795 ZTTWWZVXJCRJKA-DEOSSOPVSA-N 425.456 3.841 0 30 IHAC Nc1ccccc1C(=O)Nc1cc(Br)c(N)c2c1C(=O)c1ccccc1C2=O 33605909 YHYAQHDHPRUMPW-UHFFFAOYSA-N 436.265 3.641 0 30 IHAC CCOC(=O)[C@]12CCCN(C(=O)OC(C)(C)C)[C@H]1CN(C(=O)OCc1ccccc1)C2 309744758 XFMGXILBCVSCBO-MBSDFSHPSA-N 432.517 3.588 0 30 IHAC COc1cc2nc(NC(=O)c3ccc(C(F)(F)F)nc3C)sc(=O)c2cc1OC 1029677 UIHKULIUDLSDLG-UHFFFAOYSA-N 425.388 3.648 0 30 IHAC CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1 537944 OZFSWVOEXHGDES-INIZCTEOSA-N 433.524 3.915 0 30 IHAC in-man CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(CC)cc1 1028416 RLZMYBHOSBKWNR-UHFFFAOYSA-N 434.558 3.684 0 30 IHAC CN1c2ccsc2-c2nc(SCC(=O)c3ccc(Cl)cc3)ncc2S1(=O)=O 1039188 DROHTMAJLKWBAY-UHFFFAOYSA-N 437.955 3.972 0 30 IHAC COc1ccc(C=NNC(=O)c2nn(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)cc1 15987495 PXXBROVSCOXZDO-UHFFFAOYSA-N 426.476 3.775 0 30 IHAC COc1ccc(C(=O)N2CCN(c3ncnc4cc(C(C)(C)C)sc34)CC2)cc1OC 1027829 LZFDMKMLBPFFGS-UHFFFAOYSA-N 440.569 3.968 0 30 IHAC O=C(O)c1cnc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)s1 725240792 DOOVNQDLUFYCRY-UHFFFAOYSA-N 435.505 3.912 0 30 IHAC CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1 12340551 MOBKKWWSLMVASV-UHFFFAOYSA-N 426.542 3.636 0 30 IHAC in-vitro Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C[C@@H]2c2c[nH]c3ccccc23)cc1 137809032 ZGDQFVZLZDGYKP-RLLPEYFOSA-N 438.549 3.997 0 30 IHAC C/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@H]1C)OP(=O)(O)O 257889005 PQNNIEWMPIULRS-BYNYSXHKSA-N 428.462 3.684 0 30 IHAC O=C(O)c1cn([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nn1 725241142 ZHDUHQUZONESPU-INIZCTEOSA-N 432.480 3.952 0 30 IHAC Cc1ccc(S(=O)(=O)Nc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 1041931 IYVXATCNUYFLKC-UHFFFAOYSA-N 430.551 3.929 0 30 IHAC CCOC(=O)[C@@](NC(=O)c1ccccc1OC)(Nc1ccc(C(C)=O)cc1)C(F)(F)F 8637086 RDYYJFZMZMZLSY-FQEVSTJZSA-N 438.402 3.561 0 30 IHAC Cc1csc2ncnc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c12 1027188 LNWALPGRCDLEAM-UHFFFAOYSA-N 442.488 3.529 0 30 IHAC C[S@@](=NS(=O)(=O)c1cccc2nsnc12)c1ncc(Cl)cc1C(F)(F)F 6161485 DILJNRKYXCNCOR-VWLOTQADSA-N 440.881 3.938 0 30 IHAC CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 1037235 PGYCMMISFBSUHE-UHFFFAOYSA-N 435.480 3.916 0 30 IHAC C[S@](=NS(=O)(=O)c1cccc2nsnc12)c1ncc(Cl)cc1C(F)(F)F 6161486 DILJNRKYXCNCOR-RUZDIDTESA-N 440.881 3.938 0 30 IHAC Cc1cc(Cl)cc(Br)c1OC[C@@H](O)CNCc1ccc2c(c1)OCO2 8618173 MRAZYNPZMLOODB-AWEZNQCLSA-N 428.710 3.669 0 30 IHAC C[C@@H]1[C@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@@H](c2ccccc2)[C@H]1C 252428666 TVNQPXYDUXKBNI-DOOQXGAZSA-N 436.552 3.744 0 30 IHAC COc1ccc(-c2nnc(SC[C@H](O)C(F)(F)F)n2-c2cccc(OC)c2)cc1 1034415 OVHKBBSNTVMPNB-INIZCTEOSA-N 425.432 3.967 0 30 IHAC CCOC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCO3)ccc1N1CCCCC1 1032614 UBZWDMLWGDTANE-UHFFFAOYSA-N 430.526 3.589 0 30 IHAC O[C@@H]1CO[C@@H]2[C@@H](Oc3nc4nc(-c5ccc(-c6ccccc6)cc5)c(Cl)cc4[nH]3)CO[C@H]12 142529572 XQMNBTZLYOOAGA-NPDDRXJXSA-N 449.894 3.851 0 30 IHAC CC(=O)N(Br)c1c([C@H](O)CN)ccc(O)c1O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 263584396 RPEPDHSSVYJZAR-WPPQDWHVSA-N 443.382 3.887 0 30 IHAC C[C@H]1CN(CCCNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H](C)O1 36047502 CXYDQSAATGZGSO-RYUDHWBXSA-N 448.429 3.502 0 30 IHAC Cc1ccccc1NC(=O)N1CCNC(=O)[C@@H]1CC(=O)Nc1cc(Cl)ccc1Cl 1033850 QFJNPXNACKQJQL-KRWDZBQOSA-N 435.311 3.663 0 30 IHAC CON=Cc1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c([N+](=O)[O-])c1 254843711 KKZTWKJXSYMYEG-UHFFFAOYSA-N 443.813 3.969 0 30 IHAC O=C(OCCN1CCN(c2cc(C(F)(F)F)nc3c(Cl)cccc23)CC1)C1CC1 63151005 OPKOPXNGMCKWFS-UHFFFAOYSA-N 427.854 3.982 0 30 IHAC O=C1c2ccc(Nc3cccc(F)c3F)cc2CCc2ccc(OC[C@H](O)CO)cc21 575319700 KFKWUTCOZCWCKO-QGZVFWFLSA-N 425.431 3.770 0 30 IHAC CC(C)C[C@@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCN(CC(=O)O)C1=O 2265369646 WOWWSXCPDLMBBY-VWLOTQADSA-N 436.508 3.627 0 30 IHAC O=C(C[C@H]1C(=O)NCCN1C(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 1033862 DCDKLJWOFRXYQP-INIZCTEOSA-N 440.714 3.616 0 30 IHAC CCOC(=O)CCCCCC[C@H](C(=O)OCC)N(CC[C@H](O)C1CCCCC1)C(N)=O 33606291 FBGRKWRYTJJONG-UXHICEINSA-N 442.597 3.534 0 30 IHAC CC(C)CCCCCc1ccc(OCCOCCOCCOCCOCCO)cc1 5758502 IYOVNRHKIGBOOO-UHFFFAOYSA-N 426.594 3.883 0 30 IHAC O=C(c1cccs1)c1nn(-c2ccccc2)c2nc(=O)c(Cc3ccc(Cl)cc3)nn12 1035573 KCUAERGEANPKLB-UHFFFAOYSA-N 447.907 3.812 0 30 IHAC O=C(c1ccc(Cl)cc1)N1CCS(=NS(=O)(=O)c2ccc(Cl)cc2)CC1 8648406 DXURNIOMDVPWPJ-UHFFFAOYSA-N 431.366 3.640 0 30 IHAC O=C(c1ccc(C(F)(F)F)nc1)N1CCC(NC(=O)N2CCc3cc(F)ccc32)CC1 19615686 JFQQLFLBVWENBM-UHFFFAOYSA-N 436.409 3.616 0 30 IHAC CCOC(=O)/C(=C(/C)Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 95917930 UINMQABYYXWHPE-BJLUOBIUSA-N 426.444 3.663 0 30 IHAC CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N21 1656503 BCZFDPQIRPGIJS-AQNXPRMDSA-N 439.556 3.629 0 30 IHAC O=C(c1ccccc1)c1nn(-c2ccccc2)c2nc(=O)c(Cc3ccc(Cl)cc3)nn12 1035579 PIOBVFDAGCMMGQ-UHFFFAOYSA-N 441.878 3.750 0 30 IHAC O=C(c1ccccc1)c1nn(-c2cccc(Cl)c2)c2nc(=O)c(Cc3ccccc3)nn12 1035578 VVVUXUYIPRZYFS-UHFFFAOYSA-N 441.878 3.750 0 30 IHAC C[C@H](C(=O)OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 207945051 GFPZVFFQFHJUMK-XOBRGWDASA-N 425.481 3.956 0 30 IHAC Cc1ccc([S@@](C)(=O)=NC(=O)NS(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1 100218506 LNTCBEHKJJTOKR-RUZDIDTESA-N 437.326 3.792 0 30 IHAC Fc1c(CSC(=S)N2CCOCC2)cccc1CSC(=S)N1CCOCC1 1048994 CXTHOIJXTVMKQN-UHFFFAOYSA-N 446.660 3.526 0 30 IHAC O[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 38249891 IADVUVVIWYXFFK-FHJOOOADSA-N 430.541 3.835 0 30 IHAC O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCc1ccccc1 96347015 IADVUVVIWYXFFK-FHEJEKGWSA-N 430.541 3.835 0 30 IHAC CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C4CC4)cc(C(F)(F)F)n3n1)OCO2 1365219 VOKHIECDPVQBKF-UHFFFAOYSA-N 432.358 3.809 0 30 IHAC COC(=O)c1sc(SC)c(-c2ccn(S(=O)(=O)c3ccc(F)cc3F)n2)c1C 1037600 UVUGLDFRSRHTRK-UHFFFAOYSA-N 444.506 3.944 0 30 IHAC Cc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCS[C@H]2c2cccc(Cl)c2)cc1[N+](=O)[O-] 38806781 ZSMNHWJTKRNTNP-INIZCTEOSA-N 443.890 3.901 0 30 IHAC CN1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]1CC(=O)c1ccc(-c2ccccc2)cc1 299804255 LTWXYDRMEPGMLU-JRFVFWCSSA-N 426.472 3.730 0 30 IHAC O=C(O)C1CCN(C(=O)[C@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1615650130 XQSVLEABBOYLNZ-HSZRJFAPSA-N 448.519 3.723 0 30 IHAC CCOC(=O)Cn1c(=O)c(-c2nc(-c3ccc(Cl)cc3)cs2)cn(C(C)C)c1=O 1039354 LKLPKBQOJVXNOY-UHFFFAOYSA-N 433.917 3.598 0 30 IHAC COCCOC(=O)Nc1ccc(Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1 33611514 VENWPTHVICQAMM-UHFFFAOYSA-N 432.454 3.731 0 30 IHAC CCCNC(=O)[C@@H](N)CC1=CNCN1C(c1ccccc1)(c1ccccc1)c1ccccc1 238791529 CMUSKMUREGLDGT-SANMLTNESA-N 440.591 3.926 0 30 IHAC Cc1cc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(Cl)c(C)c2)ccc1Cl 2157292 BZMSLNKZTYAUJC-UHFFFAOYSA-N 425.311 3.685 0 30 IHAC CC1(C)C[C@H](NC(=O)N2CCCCCC2=O)C[C@](C)(CNC(=O)N2CCCCCC2=O)C1 31333380 OUXZKCYUOAUYIV-UUOWRZLLSA-N 448.608 3.796 0 30 IHAC CCC(C)(C)C(=O)O[C@H]1CC(C(=O)O)=CC2=CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 3795051 CGKWQIRKHPKYEV-BPTCXLADSA-N 448.556 3.794 0 30 IHAC in-vitro CC(C)(C)c1ccc(NC(=O)CN2CCOCC2)c(NC(=O)C(Cl)(Cl)Cl)c1 20458593 XIDMIVZQLTWFSN-UHFFFAOYSA-N 436.767 3.564 0 30 IHAC OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@@H]4CCOC4)c3n2)CC1 82154361 IBGLGMOPHJQDJB-ROKHWSDSSA-N 448.449 3.664 0 30 IHAC in-vitro C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 253506556 GHCZAUBVMUEKKP-TXUSJQNKSA-N 449.632 3.594 0 30 IHAC endogenous,in-man COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF 3972949 HXWLAJVUJSVENX-HZMVEIRTSA-N 431.289 3.760 0 30 IHAC fda CCN(CC)C(=S)Oc1ccc(Br)cc1C(=O)NCCc1ccncc1 1048805 YMYAVHFBMDBSQM-UHFFFAOYSA-N 436.375 3.822 0 30 IHAC CSc1nccc(-c2ccc(S(=O)(=O)n3nc(C)c(Br)c3C)s2)n1 1038198 RGKIPPTUVGBBQM-UHFFFAOYSA-N 445.389 3.740 0 30 IHAC C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C 1070008909 GHCZAUBVMUEKKP-OVZRGJABSA-N 449.632 3.594 0 30 IHAC COc1cc(I)c(CCN2C(=O)C=C3CCCC=C32)cc1OC 536555933 NIMOWDSYKSBIAB-UHFFFAOYSA-N 425.266 3.687 0 30 IHAC CC[C@H](c1ccc(OS(=O)(=O)O)cc1)[C@H](CC)c1ccc(OS(=O)(=O)O)cc1 238790471 CMVKKHOQVDJKFU-QZTJIDSGSA-N 430.500 3.737 0 30 IHAC COc1ccc(S(=O)(=O)n2nc(-n3c(C)ccc3C)c3c(F)cccc32)cc1OC 1029128 AESDNHPEUNHOQG-UHFFFAOYSA-N 429.473 3.837 0 30 IHAC CC(=O)N(Br)c1c([C@H](O)CN)ccc(O)c1O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 263584395 RPEPDHSSVYJZAR-MZTNWIODSA-N 443.382 3.887 0 30 IHAC COC(Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(Cl)cc1)OC 1031621 QFBXMIBFFXFMLC-UHFFFAOYSA-N 432.933 3.948 0 30 IHAC Cc1nc(C(=O)NCc2cc(F)cc3c2OCOC3)sc1-c1ccc2c(c1)CCO2 1030977 DIDBUBMBWAMQKK-UHFFFAOYSA-N 426.469 3.989 0 30 IHAC Cc1ccc(S(=O)(=O)CCSc2nnc(O)n2-c2ccccc2C(F)(F)F)cc1 1032478 ZPBNVROQUVTPSD-UHFFFAOYSA-N 443.472 3.866 0 30 IHAC CC(C)(O)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@]3(O)C2=CC1=O 257374337 ACNHBCIZLNNLRS-JMUPKATHSA-N 435.564 3.957 0 30 IHAC in-vitro CCOC(=O)CSc1nc(Nc2ccc(OC)cc2)c2cnc(N(CC)CC)nc2n1 1036527 FXQSQJPCPPGFIR-UHFFFAOYSA-N 442.545 3.673 0 30 IHAC Cn1c(=O)c2c(nc(Sc3ccccc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 1034557 FZJJSMGXQYZWTK-UHFFFAOYSA-N 447.347 3.940 0 30 IHAC CCC(C)(C)C(=O)O[C@H]1C[C@@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 22061216 WJKSTNFUSXHVRJ-IZNVKPSSSA-N 434.573 3.701 0 30 IHAC Cc1ccc(Cn2c(Oc3ccc(Cl)cc3Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1 1035308 PQZMAYJSZGESKQ-UHFFFAOYSA-N 445.306 3.890 0 30 IHAC CCOC(=O)[C@](NC(=O)Cc1ccccc1)(Nc1nc2ccccc2s1)C(F)(F)F 3103373 RGTJMRHNGKZOLR-IBGZPJMESA-N 437.443 3.889 0 30 IHAC COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(CO)c2C)-n2c(C)nnc21 145095697 HEZGWOQOQFAPLU-AWEZNQCLSA-N 430.917 3.547 0 30 IHAC CC[C@@H](c1ccc(OS(=O)(=O)O)cc1)[C@@H](CC)c1ccc(OS(=O)(=O)O)cc1 238790469 CMVKKHOQVDJKFU-ROUUACIJSA-N 430.500 3.737 0 30 IHAC C[C@@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 143967128 GFPZVFFQFHJUMK-JLTOFOAXSA-N 425.481 3.956 0 30 IHAC C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)Oc1cc(Cl)c(Cl)cc1Cl 31351484 QTPKBIWTFSCUID-QMMMGPOBSA-N 425.696 3.582 0 30 IHAC CN1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1CC(=O)c1ccc(-c2ccccc2)cc1 299804256 LTWXYDRMEPGMLU-NHTMILBNSA-N 426.472 3.730 0 30 IHAC Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCS[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 38806745 KBZBNHMHWGWJLF-MRXNPFEDSA-N 443.890 3.901 0 30 IHAC COc1cc([C@H]2NC(=O)c3c(F)cccc3N2)c(Br)c(Br)c1O 1038011 SIVYPHHJSTXHHO-CQSZACIVSA-N 446.070 3.919 0 30 IHAC CC(C)(C)OC(=O)N(Cc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1)c1ccccc1 238791429 KHIDEYSBWNPMBE-UHFFFAOYSA-N 427.350 3.882 0 30 IHAC COc1ccc([C@@H]2OC(=O)N3C[C@H](OC(C)=O)c4cc(OC)c(OC)cc4[C@H]23)cc1OC 39136233 IRWBXSBGVPHVRU-BDTNDASRSA-N 443.452 3.573 0 30 IHAC COC(=O)c1ccccc1Sc1c(C=NOC(=O)C2CC2)c(C(F)(F)F)nn1C 263630864 NSIQUJSWJOISLF-UHFFFAOYSA-N 427.404 3.664 0 30 IHAC O=C(OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1)c1ccccc1 34065249 FIAXLIKXDPKHMU-OXQOHEQNSA-N 434.279 3.710 0 30 IHAC CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N21 1656502 BCZFDPQIRPGIJS-AABGKKOBSA-N 439.556 3.629 0 30 IHAC CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2c(C)cc(Cl)cc2C)CC1 1027831 VGKDMZQVTVLFJU-UHFFFAOYSA-N 444.988 3.973 0 30 IHAC CC(C)CCn1cc(CCNC(=O)Cn2nc3c(cc2=O)CCCCC3)c2ccccc21 888088321 KNXPGEASBMYRJZ-UHFFFAOYSA-N 434.584 3.872 0 30 IHAC O=S(=O)(c1cccc2cccnc12)N1CCCN(Cc2c(F)cccc2Cl)CC1 63150910 GUOTWFNFKHYJQP-UHFFFAOYSA-N 433.936 3.924 0 30 IHAC COc1ccc(OC[C@H](O)CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)cc1 1032787 UIXFOWSOEIXQOL-MRXNPFEDSA-N 428.872 3.706 0 30 IHAC CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(=O)O)CC1)c1ccccc1S2 44136496 PWQSSAWBTAKELO-UHFFFAOYSA-N 446.594 3.880 0 30 IHAC in-vitro COc1cc([C@@H]2NC(=O)c3c(F)cccc3N2)c(Br)c(Br)c1O 1038010 SIVYPHHJSTXHHO-AWEZNQCLSA-N 446.070 3.919 0 30 IHAC CCOC(=O)CCCCCC[C@H](C(=O)OCC)N(CC[C@@H](O)C1CCCCC1)C(N)=O 33606286 FBGRKWRYTJJONG-WOJBJXKFSA-N 442.597 3.534 0 30 IHAC COC(=O)CCCCCC[C@H]1[C@H](CC[C@@H](O)CSc2ccccc2F)[C@@H](O)C[C@H]1O 256960527 WXWNDRIOPFNYII-QBVCYTKMSA-N 442.593 3.930 0 30 IHAC COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC 1542216 ILQHFOKYOSAZBJ-UHFFFAOYSA-N 441.532 3.591 0 30 IHAC O=C1C(Cc2ccc(O)cc2)=NC2=C(Cc3ccccc3)N[C@@H]3c4ccc(O)cc4C[C@@H]3N12 39132452 FOANNEDRDHNQHA-LOSJGSFVSA-N 437.499 3.605 0 30 IHAC COC(=O)CCCCCC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CC[C@H](O)CSc1ccccc1F 199412478 WXWNDRIOPFNYII-NRVIEEGESA-N 442.593 3.930 0 30 IHAC C[S@@](=NS(=O)(=O)c1cccc2nsnc12)c1ncc(C(F)(F)F)cc1Cl 6161483 CFRSXDOJMZHOLQ-VWLOTQADSA-N 440.881 3.938 0 30 IHAC O=C(O)c1cn([C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nn1 725241143 ZHDUHQUZONESPU-MRXNPFEDSA-N 432.480 3.952 0 30 IHAC O=C1CCN(CCOc2ccc(Cl)cc2)CCN1Cc1ccc(C(F)(F)F)nc1 19615473 CAFDZUJKPBOQIG-UHFFFAOYSA-N 427.854 3.867 0 30 IHAC COC(=O)C1=C(Nc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)CSC1 8637283 HWMIVIFJASLXCK-UHFFFAOYSA-N 425.915 3.694 0 30 IHAC CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[N+](=O)[O-])C[C@@]21C 38611830 AKRDEILXKSRTAT-GNSLJVCWSA-N 445.512 3.762 0 30 IHAC O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20224056 AASSAEMKHZWXDP-UHFFFAOYSA-N 440.274 3.918 0 30 IHAC CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC(=O)C45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc(c23)C1 2265281860 NOYWFOMURUDNSC-QBVNCMCBSA-N 435.564 3.964 0 30 IHAC O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12 95921692 IJTAXRQQXZVWQA-XBGJXXGBSA-N 448.515 3.989 0 30 IHAC in-vitro O[C@@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 95921627 FCENHFYMICMPTH-PXCGUVFGSA-N 448.515 3.989 0 30 IHAC in-vitro CC(C)(C)OC(=O)[C@H](CCCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21 514287274 XFODHJPFXCFTHQ-NRFANRHFSA-N 438.524 3.891 0 30 IHAC CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C[C@H]1C 223085935 FJUKBDRJUMGMMY-GFCCVEGCSA-N 432.318 3.805 0 30 IHAC Cc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)[nH]c2=O)cn1 8214687 OGEAASSLWZDQBM-UHFFFAOYSA-N 442.361 3.965 0 30 IHAC in-man O=C(O)COCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 8618260 VCZWURCBVIPJTO-UHFFFAOYSA-N 425.388 3.659 0 30 IHAC CC(C)(O)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@H]4CC[C@]3(O)C2=CC1=O 257374335 ACNHBCIZLNNLRS-BPAFTXEPSA-N 435.564 3.957 0 30 IHAC in-vitro C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 12494186 GHCZAUBVMUEKKP-MHQZOKOESA-N 449.632 3.594 0 30 IHAC endogenous,in-man Cc1cc(C)cc(NC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(Cl)ccc2Cl)c1 12340590 HZBVCLVIIMJLGZ-GOSISDBHSA-N 449.338 3.971 0 30 IHAC Cc1cc(Cl)cc(Br)c1OC[C@H](O)CNCc1ccc2c(c1)OCO2 4481098 MRAZYNPZMLOODB-CQSZACIVSA-N 428.710 3.669 0 30 IHAC O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1 20223943 OUKOZYKSIXPDSS-UHFFFAOYSA-N 440.274 3.918 0 30 IHAC CCOC(=O)c1noc(C)c1-c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 1031730 WQNQAVOEQDNAKI-UHFFFAOYSA-N 426.903 3.911 0 30 IHAC COCCOCOc1cc(Br)c(OCOCCOC)c2c1OC(C)(C)C=C2 32099191 FESNTSHJIKZINK-UHFFFAOYSA-N 447.322 3.632 0 30 IHAC CC(C)(C)[S@@](=O)Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O 2048484305 JQBTVWPUKWQTRF-MUUNZHRXSA-N 428.354 3.938 0 30 IHAC O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20223984 SQMVAUKAZDVJFO-UHFFFAOYSA-N 440.274 3.918 0 30 IHAC O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(NC(=O)Nc2ccccc2)cc1 29552816 FTGKQVHDQBHHNA-UHFFFAOYSA-N 444.539 3.876 0 30 IHAC C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C 1070008908 GHCZAUBVMUEKKP-FVYKSIQRSA-N 449.632 3.594 0 30 IHAC C/C=C(\C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1 33955386 OPIBUIPAAPHGEN-DONKYKGPSA-N 432.557 3.722 0 30 IHAC CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1 3791107 AGRCGQSFFMCBRE-ZEQRLZLVSA-N 444.535 3.985 0 30 IHAC in-vitro COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCCSCc1c(F)cccc1Cl 8618198 SZEHGZPRNOLERY-UHFFFAOYSA-N 435.926 3.687 0 30 IHAC COc1ccc([C@@H]2OC(=O)N3C[C@H](OC(C)=O)c4cc(OC)c(OC)cc4[C@@H]23)cc1OC 39136231 IRWBXSBGVPHVRU-FKBYEOEOSA-N 443.452 3.573 0 30 IHAC Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)CSCC(=O)O 1029138 LUCIQHZAVHEQBZ-UHFFFAOYSA-N 441.353 3.881 0 30 IHAC CCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(O)nc2nc(CC)nn12 33895350 CXMXYXWOGFMIBO-UHFFFAOYSA-N 440.511 3.783 0 30 IHAC CN1CC[C@]2(N3CCOCC3)[C@@H](C1)N=NN2c1cc(C(F)(F)F)cc(C(F)(F)F)c1 20414194 SWFOFFUNLSUYTM-HZPDHXFCSA-N 437.388 3.644 0 30 IHAC CC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@H](Sc2ccccc2)O[C@H](C)[C@@H]1OC(C)=O 65748429 OESKCJVZEVEFLO-GQWWAVAVSA-N 430.522 3.972 0 30 IHAC in-vitro CCOc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 8636585 UQDBUPJMFRFYOR-UHFFFAOYSA-N 441.513 3.937 0 30 IHAC Cc1onc(-c2ccccc2)c1CNC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1 8648246 RWBBPVOAWAYLSY-UHFFFAOYSA-N 445.445 3.992 0 30 IHAC COc1ccc(-c2nnc(SC[C@@H](O)C(F)(F)F)n2-c2cccc(OC)c2)cc1 1034416 OVHKBBSNTVMPNB-MRXNPFEDSA-N 425.432 3.967 0 30 IHAC CC(C)(O)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O 257374338 ACNHBCIZLNNLRS-QTHWMJNCSA-N 435.564 3.957 0 30 IHAC in-vitro CCOC(=O)[C@]12CCCN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)OCc1ccccc1)C2 309744757 XFMGXILBCVSCBO-JPYJTQIMSA-N 432.517 3.588 0 30 IHAC COc1ccc(Cc2nnc(SCC(=O)NC(C)C)n2-c2ccc(F)cc2)cc1OC 1033393 UMTFZFWVNJNZSZ-UHFFFAOYSA-N 444.532 3.631 0 30 IHAC CCN(C(=O)N(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100323525 GZRUZYZDXWDVPQ-UHFFFAOYSA-N 448.348 3.792 0 30 IHAC C[S@](=NS(=O)(=O)c1cccc2nsnc12)c1ncc(C(F)(F)F)cc1Cl 6161484 CFRSXDOJMZHOLQ-RUZDIDTESA-N 440.881 3.938 0 30 IHAC O=C(O)c1csc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)n1 950757547 RZRPHIDKOMOLEK-UHFFFAOYSA-N 435.505 3.912 0 30 IHAC COc1cc2nc(NC(=O)c3ccc(OC(F)(F)F)cc3)sc(=O)c2cc1OC 1029616 OJPXVPRUIXMCSS-UHFFFAOYSA-N 426.372 3.825 0 30 IHAC O[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1 143165178 XQMNBTZLYOOAGA-KRXUUXHPSA-N 449.894 3.851 0 30 IHAC CCOC(=O)c1c(OCCOC(=O)c2ccc(Cl)cc2Cl)noc1N=CN(C)C 254632004 SIAKAGFJEVXHFN-UHFFFAOYSA-N 444.271 3.615 0 30 IHAC O=C(N[C@H]1CCCC[C@H]1n1cc(C(=O)O)nn1)OCC1c2ccccc2-c2ccccc21 725268729 FCUVKIHEEHXVRR-RBBKRZOGSA-N 432.480 3.999 0 30 IHAC O=S(=O)(c1cccs1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1 19834610 WIOZLSPCVINGNP-UHFFFAOYSA-N 427.473 3.826 0 30 IHAC