smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)n1ncc2cnc(N=c3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)[nH]3)cc21 1857524118 JKPAJCPZQIJPPS-CQSZACIVSA-N 428.491 2.890 0 30 IFAC COc1ccc(OC)c(S(=O)(=O)C[C@H](O)COc2ccc(Br)cc2)c1 1042338 ULGYLOTYRRLCBJ-CYBMUJFWSA-N 431.304 2.680 0 30 IFAC O=S(=O)(c1cccc2nonc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 19880313 FKLXJEFFSAMJMM-UHFFFAOYSA-N 427.408 2.538 0 30 IFAC CC1=CC(C)(C)NC(=S)N1c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1 198652049 SZOYHIQOFQIPQR-UHFFFAOYSA-N 442.540 2.710 0 30 IFAC COC(=O)c1cc(S(=O)(=O)N2CCN(c3c(Cl)cncc3Cl)CC2)oc1C 20223660 WPLZIOFNAYSSSL-UHFFFAOYSA-N 434.301 2.587 0 30 IFAC O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCN(S(=O)(=O)c2cccs2)CC1 1029478 WAAQMIIANYHFON-UHFFFAOYSA-N 441.383 2.750 0 30 IFAC CC(C)(C)OC(=O)N[C@@H]1CN(C=O)CC[C@@H]1NC(=O)c1cc2ccc(Cl)cc2cn1 39134242 GLKUITYIGALUSF-FUHWJXTLSA-N 432.908 2.742 0 30 IFAC C[C@@H]1CN(S(=O)(=O)c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(Cl)c2)C[C@@H](C)O1 1048428 MDMQRDBZVDDIAP-ZIAGYGMSSA-N 440.949 2.962 0 30 IFAC CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@@]21C 97975755 ADKSQQOMYDIKJT-QYKVJOHESA-N 442.508 2.907 0 30 IFAC COC(=O)c1cnc(NNS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F 1026572 XLIIFCUIMRLKQC-UHFFFAOYSA-N 444.313 2.606 0 30 IFAC Nc1[nH]c(=S)[nH]c(=O)c1C(c1ccc(Cl)cc1Cl)c1c(N)[nH]c(=S)[nH]c1=O 8636848 MCSLPMRRCQXIOV-UHFFFAOYSA-N 443.341 2.830 0 30 IFAC Cc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1C 116151606 BLFJGFDZMABYMY-ZDUSSCGKSA-N 427.448 2.944 0 30 IFAC CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]12 8398843 RBWWJLZVOQGLQV-YYTJJFCCSA-N 442.464 2.906 0 30 IFAC CC(=O)O[C@H](C#N)c1cc(I)c(O)c(I)c1 38609510 XEOICYOVSDYHBA-SECBINFHSA-N 442.978 2.729 0 30 IFAC CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)C1 1033489 RWTRHJFUUUCJIM-CQSZACIVSA-N 443.568 2.545 0 30 IFAC Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4cccc(Cl)c4)CC3=O)sc2n1 1036553 ITYBSCBWAOOMLH-UHFFFAOYSA-N 443.916 2.669 0 30 IFAC Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCN1CCN(C)CC1 23361628 ONCKVJYOFSZYQF-RGEXLXHISA-N 439.535 2.631 0 30 IFAC CC(C)(C)OC(=O)N[C@H]1CN(C=O)CC[C@@H]1NC(=O)c1cc2ccc(Cl)cc2cn1 39134243 GLKUITYIGALUSF-WMZOPIPTSA-N 432.908 2.742 0 30 IFAC CC(=O)Nc1cccc(-n2nnc(SCC(=O)c3ccc4c(c3)OCCCO4)n2)c1 1030087 UWYNAQCAFHQVQF-UHFFFAOYSA-N 425.470 2.757 0 30 IFAC Cc1cc(NC[C@H](O)CNC(=O)c2ccc(Cl)s2)cc(C)c1N1CCOCC1=O 95937826 USBPTPDPYDHXRE-HNNXBMFYSA-N 437.949 2.584 0 30 IFAC CC1=C(/C=C/C(C)=C/CC[C@H](C)C(=O)NCCS(=O)(=O)O)[C@](C)(CO)CCC1=O 31425103 BOVLETMKONPOKL-SQUZMHPDSA-N 427.563 2.587 0 30 IFAC O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCN(c2nc3ccccc3s2)CC1 1365260 XPRTXJBKWQAMCR-UHFFFAOYSA-N 439.932 2.952 0 30 IFAC O=C(C[C@H]1NCCN(Cc2ccccc2)C1=O)N/N=C/c1cc(Cl)cc(Cl)c1O 20421318 KSIUQWRWCZSUIO-SCWWFSKWSA-N 435.311 2.540 0 30 IFAC O=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COCc2ccccc2)O1)c1ccccc1 31417908 ABXIKYZXEAGUBB-XUVXKRRUSA-N 445.479 2.944 0 30 IFAC Nc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3)c(S(=O)(=O)O)c2)cc1 31351800 UEKLPKOAUSHFMP-UHFFFAOYSA-N 426.454 2.602 0 30 IFAC C[C@H]1CN(C2COC2)C[C@@H](C)N1c1ccc(Nc2cc(Br)cn(C)c2=O)nc1 2048485862 GRVVWCZNTSSRST-OKILXGFUSA-N 448.365 2.584 0 30 IFAC Cn1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)n1 8618085 GKXXJXVALFFCAN-UHFFFAOYSA-N 426.907 2.675 0 30 IFAC COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(C=CC=C(C)C(=O)O)OC2=O)[C@]3(OC(C)=O)CC1 608050 VDGOFNMYZYBUDT-XCYUPCBOSA-N 432.469 2.871 0 30 IFAC biogenic Cc1cc(NC[C@@H](O)CNC(=O)c2ccc(Cl)s2)cc(C)c1N1CCOCC1=O 95937827 USBPTPDPYDHXRE-OAHLLOKOSA-N 437.949 2.584 0 30 IFAC O=C(c1ccncc1)N1CCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1 19615981 OMXZPANGOHERKC-UHFFFAOYSA-N 433.478 2.918 0 30 IFAC Cc1ccc(S(=O)(=O)[N@]2[C@@H]3C=C(I)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1 2265352059 ORGBWEMTOCJUSJ-ZURLZEQWSA-N 447.294 2.589 0 30 IFAC CN(C)CCCNS(=O)(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 2152817 UXDXWANEMKKBQV-UHFFFAOYSA-N 438.390 2.799 0 30 IFAC O[C@H](CNCCNc1nccc(C(F)(F)F)n1)COc1ccc(OC(F)(F)F)cc1 3467472 OSOCSYOUEXJNHU-LLVKDONJSA-N 440.344 2.835 0 30 IFAC O=c1c(F)cn(C[C@@H]2CC(c3ccccc3)=NO2)c(=O)n1C[C@@H]1CC(c2ccccc2)=NO1 1034550 KLNWIUUMHFHJPC-OALUTQOASA-N 448.454 2.536 0 30 IFAC CCN(CC)C(=O)Cn1c(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc2c1=O 33885416 KICVKQDHIDLOER-UHFFFAOYSA-N 425.485 2.958 0 30 IFAC CC[C@H]1CCC[C@@H](C)CC[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)[C@H](CC)CCCNC1=O 96347166 MJDWUOZLTDXLJL-RGJWMPGISA-N 442.641 2.715 0 30 IFAC CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCC[C@H]2CCCNC2)cc1)C(=O)O 86016326 PVMFDIYCNFPMHT-FPOVZHCZSA-N 440.606 2.951 0 30 IFAC O=S(=O)(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(I)cc1 8674543 QFXKJHCDSILXEP-INIZCTEOSA-N 442.322 2.844 0 30 IFAC COc1ccc(COC[C@@H](O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 19834663 ZOBLCRBLGSJMDH-SFHVURJKSA-N 425.451 2.809 0 30 IFAC COC(=O)[C@@H]1N2C(=O)[C@@H]([C@H](C)OC(=O)OCC(Cl)(Cl)Cl)[C@H]2SC1(C)C 141833412 OELLBCWUIIYMSD-PYHGXSLLSA-N 434.725 2.750 0 30 IFAC CC1(C)O[C@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)C(=O)O)O1 96029750 WSNWGUDQZFLDGP-LOYWZDICSA-N 448.487 2.511 0 30 IFAC in-vitro Cn1c(Cc2nc(-c3cnccn3)no2)nnc1SCC(=O)Nc1ccc(Cl)cc1 1040019 RQKUFBPXSUSTLH-UHFFFAOYSA-N 442.892 2.630 0 30 IFAC C[C@H]1CN(S(=O)(=O)c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(Cl)c2)C[C@H](C)O1 1048429 MDMQRDBZVDDIAP-KBPBESRZSA-N 440.949 2.962 0 30 IFAC COc1ccc(NC(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)cc1-n1cnnn1 1365215 SMCLJFITGQWPNP-UHFFFAOYSA-N 444.377 2.862 0 30 IFAC CC1(C)OC[C@H]([C@H]2OC(=O)N[C@@H](CNCc3ccccc3)[C@H]2OCc2ccccc2)O1 96327301 IAASPAIKZCISQQ-DXBBTUNJSA-N 426.513 2.990 0 30 IFAC CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 4215734 GZBONOYGBJSTHF-QLRNAMTQSA-N 438.536 2.723 0 30 IFAC biogenic,in-man O=S(=O)(O)OCCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1 33637163 FRJANZDCNXJKSO-UHFFFAOYSA-N 444.918 2.548 0 30 IFAC CC(=O)O[C@@H](C#N)c1cc(I)c(O)c(I)c1 38609508 XEOICYOVSDYHBA-VIFPVBQESA-N 442.978 2.729 0 30 IFAC CCCS(=O)(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 4388317 UNIYPCLBCBPVNO-UHFFFAOYSA-N 429.468 2.974 0 30 IFAC CC(=O)N(c1ccc(NS(=O)(=O)c2cccs2)cn1)S(=O)(=O)c1cccs1 8636655 GHSNCYYKAWKPGY-UHFFFAOYSA-N 443.553 2.747 0 30 IFAC Cc1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 71973432 XTNGUQKDFGDXSJ-PFKOEMKTSA-N 444.524 2.968 0 30 IFAC O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21 143518327 DJXRIQMCROIRCZ-MTQWNXOMSA-N 444.535 2.766 0 30 IFAC Cn1nccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 1027408 LHACTFSMMPUFJJ-UHFFFAOYSA-N 426.907 2.675 0 30 IFAC C[C@@H](C(=O)CNC(=O)[C@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1 306147285 WQRZTXVDPVPVDN-FOIQADDNSA-N 429.948 2.816 0 30 IFAC CO[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1c1cn(CC(=O)O)nn1 725240866 IXGJXFDUIZMTGV-SIKLNZKXSA-N 448.479 2.726 0 30 IFAC CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12 32106925 RBWWJLZVOQGLQV-XOJBGPSCSA-N 442.464 2.906 0 30 IFAC Cc1ccc(S(=O)(=O)N2CCN(c3c(COc4cccnc4)c(C)nn3C)CC2)cc1 725712272 QJAFSKDBGZCDAV-UHFFFAOYSA-N 441.557 2.522 0 30 IFAC O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)c3cnc(C(F)F)cn3)(C1)C2 2048464834 HYQJXXCYOYRNMP-UHFFFAOYSA-N 440.809 2.807 0 30 IFAC CON=C(Cn1ncc(N2CCOCC2)c(Br)c1=O)c1ccc(Cl)cc1 254290088 HZXUGRURTZDLEJ-UHFFFAOYSA-N 441.713 2.547 0 30 IFAC O=C(NCc1ccc(S(=O)(=O)NCCN2CCCC2)s1)c1ccc(Cl)cc1 1025844 UZPCHQTXULKJBZ-UHFFFAOYSA-N 427.979 2.706 0 30 IFAC Cc1nn(C)c2c1[C@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)[C@@H]1CCCN21 725712371 CTGZIGPKDPDTOV-PZJWPPBQSA-N 433.512 2.690 0 30 IFAC CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 31350306 XAEKFNIGPGAZHV-KRPSSRQNSA-N 438.536 2.770 0 30 IFAC COc1cc2c(cc1OC(C)=O)[C@]1(Cc3ccc4c(c3[C@H]1OC(C)=O)OCO4)N(C)CC2 223455912 RTDICJFUBWDAJA-RPWUZVMVSA-N 439.464 2.893 0 30 IFAC C[C@@H](CN(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1 71297123 GNEFGLFGNKFHAR-HNNXBMFYSA-N 439.541 2.702 0 30 IFAC CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CC[C@@H](N)C3)c(F)cc2c1=O 34120329 MDZZRBJJFFTSAK-GFCCVEGCSA-N 432.402 2.517 0 30 IFAC O=C(O)CSCC(=O)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 1031175 CUJWCAOYGADPIA-UHFFFAOYSA-N 428.539 2.825 0 30 IFAC Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccccc2)s1 214498357 ALPBUBXAMCHQTN-ZXGKGEBGSA-N 426.534 2.829 0 30 IFAC in-vitro COc1ccc(OC)c(S(=O)(=O)C[C@@H](O)COc2ccc(Br)cc2)c1 1042339 ULGYLOTYRRLCBJ-ZDUSSCGKSA-N 431.304 2.680 0 30 IFAC Cn1c(=O)cc(N2CCCCC2)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21 1042203 IQYYKFJWSZHZNR-UHFFFAOYSA-N 428.492 2.831 0 30 IFAC COc1ccccc1N1CCN(C(=O)CC2(N3Cc4ccccc4C3=O)CCOCC2)CC1 1565524323 IXDHUUDBUFNFPZ-UHFFFAOYSA-N 449.551 2.939 0 30 IFAC COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1csc(S(=O)(=O)N2CCCC2)c1 1039486 VVIMMBUGKNURAB-UHFFFAOYSA-N 438.527 2.785 0 30 IFAC O=C(NCCNS(=O)(=O)c1ccc(Cl)cc1)C1=Cc2cc(Cl)ccc2OC1 8616770 XQOPCZZSPJZGMD-UHFFFAOYSA-N 427.309 2.864 0 30 IFAC O=c1cc(CSc2nnc(O)n2-c2ccc3c(c2)OCCO3)c2ccc(O)cc2o1 12340591 GDRZURKHPPEYDJ-UHFFFAOYSA-N 425.422 2.848 0 30 IFAC CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)C1 1033488 RWTRHJFUUUCJIM-AWEZNQCLSA-N 443.568 2.545 0 30 IFAC CCOC(=O)CSc1nc(Nc2ccccc2)c2cnc(N3CCOCC3)nc2n1 1036575 FEXNBGXXLLJEDW-UHFFFAOYSA-N 426.502 2.655 0 30 IFAC C[C@H](CN(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1 71297124 GNEFGLFGNKFHAR-OAHLLOKOSA-N 439.541 2.702 0 30 IFAC O=C(CCc1cccnc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 575407930 UBHCHVBUJNYSTH-GOTSBHOMSA-N 445.519 2.554 0 30 IFAC CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 100224936 ZMKUUKJPBNPUNJ-SJLPKXTDSA-N 427.844 2.646 0 30 IFAC CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 13465620 ZMKUUKJPBNPUNJ-FUHWJXTLSA-N 427.844 2.646 0 30 IFAC CCOC(Cc1c(N)nc(Nc2ccc(OCCN3CCCC3)cc2)[nH]c1=O)OCC 71261337 QPVONLHALDVSRS-UHFFFAOYSA-N 431.537 2.512 0 30 IFAC CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)CCC1 96329079 HTJFKIVJVOZYBS-ULZCBHNXSA-N 448.600 2.913 0 30 IFAC Cc1c(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)sc2ccc(Cl)cc12 12368812 NPTSJAYJEUOAPI-UHFFFAOYSA-N 430.960 2.989 0 30 IFAC CCOC(=O)c1cc(-c2cc(C(=O)OCC)nc(C(=O)OCC)c2)cc(C(=O)OCC)n1 14982191 XHQBAPNEONISLS-UHFFFAOYSA-N 444.440 2.850 0 30 IFAC Cc1ccc(S(=O)(=O)[N@@]2[C@@H]3C=C(I)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1 2265352058 ORGBWEMTOCJUSJ-LSPIHWNJSA-N 447.294 2.589 0 30 IFAC O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@@H](O)c3ccccc3)N2)cc1)[C@H]1CCc2nccc(=O)n21 143518749 DJXRIQMCROIRCZ-OUMCCJGNSA-N 444.535 2.766 0 30 IFAC CCSC(SCC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)OC(C)=O 96328529 IGZAPMUTZWRKTE-YQMWTZAJSA-N 438.564 2.565 0 30 IFAC Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 1034146 IZVDZCYUBHXHQZ-FQEVSTJZSA-N 433.464 2.774 0 30 IFAC O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@H]1CCc2nccc(=O)n21 143518540 DJXRIQMCROIRCZ-IYXIZZNPSA-N 444.535 2.766 0 30 IFAC COc1ccc(SCCC(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc1 35601017 ZXIXUWHSQPUFCJ-UHFFFAOYSA-N 427.570 2.985 0 30 IFAC CC1=C(/C=C/C(C)=C/CC[C@@H](C)C(=O)NCCS(=O)(=O)O)[C@@](C)(CO)CCC1=O 5766516 BOVLETMKONPOKL-LEILJBCESA-N 427.563 2.587 0 30 IFAC COc1ccc(COC[C@H](O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 19834665 ZOBLCRBLGSJMDH-GOSISDBHSA-N 425.451 2.809 0 30 IFAC O[C@@H](CNCCNc1nccc(C(F)(F)F)n1)COc1ccc(OC(F)(F)F)cc1 3467476 OSOCSYOUEXJNHU-NSHDSACASA-N 440.344 2.835 0 30 IFAC COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc(N(C)C)nc1C(F)(F)F 1028594 IYHKECFIUFCWQT-UHFFFAOYSA-N 428.367 2.618 0 30 IFAC COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2COC(C)(C)O2)[C@@H]1c1cccc([N+](=O)[O-])c1 33883440 YXHSDVFQANABCJ-QFBILLFUSA-N 446.456 2.697 0 30 IFAC Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1 118901806 KMIOJWCYOHBUJS-HAKPAVFJSA-N 439.491 2.749 0 30 IFAC Cc1nn(C)c2c1[C@@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)[C@@H]1CCCN21 725712370 CTGZIGPKDPDTOV-FPOVZHCZSA-N 433.512 2.690 0 30 IFAC C[C@H](C(=O)CNC(=O)[C@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1 306147286 WQRZTXVDPVPVDN-MGPUTAFESA-N 429.948 2.816 0 30 IFAC CC(C)(C)OC(=O)N[C@@H]1CN(C=O)CC[C@H]1NC(=O)c1cc2ccc(Cl)cc2cn1 39134244 GLKUITYIGALUSF-SJLPKXTDSA-N 432.908 2.742 0 30 IFAC CCCCCNc1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C 8636874 OWHWNUJBGHNDLO-UHFFFAOYSA-N 434.338 2.847 0 30 IFAC CC(C)NC(=O)CN1CCN(Cc2nc3ccccc3n2CCC(=O)c2ccccc2)CC1 22463265 GPFJNGJUUKBSLS-UHFFFAOYSA-N 447.583 2.952 0 30 IFAC in-man COc1cccc(N2CCN(C(=O)CC3(N4Cc5ccccc5C4=O)CCOCC3)CC2)c1 1081814716 YNHOGKPLTBUSTP-UHFFFAOYSA-N 449.551 2.939 0 30 IFAC COc1ccccc1N1CCN(CN2C(=O)C(=O)c3cc(Br)ccc32)CC1 20421386 QHEPMMMPTJFTTH-UHFFFAOYSA-N 430.302 2.767 0 30 IFAC O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OC(F)(F)F)cc1 1031166 DGLHPPJCZZGWPL-UHFFFAOYSA-N 430.404 2.858 0 30 IFAC Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(-c2ccno2)s1 36048030 ZAESUDOXFJOHHT-UHFFFAOYSA-N 427.529 2.763 0 30 IFAC CC1=C(/C=C/C(C)=C/CC[C@@H](C)C(=O)NCCS(=O)(=O)O)[C@](C)(CO)CCC1=O 33954529 BOVLETMKONPOKL-HFEHKUGVSA-N 427.563 2.587 0 30 IFAC O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1 1911936325 OBERVORNENYOLE-UHFFFAOYSA-N 444.539 2.942 0 30 IFAC O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 575407954 ZYBQUTWTQJEKBD-GOTSBHOMSA-N 430.504 2.769 0 30 IFAC CCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)CC1 1033616 ODKHVFVRPMDBFP-UHFFFAOYSA-N 443.568 2.545 0 30 IFAC COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2COC(C)(C)O2)[C@@H]1c1cccc([N+](=O)[O-])c1 33883438 YXHSDVFQANABCJ-VQIMIIECSA-N 446.456 2.697 0 30 IFAC COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@@H]2COC(C)(C)O2)[C@H]1c1cccc([N+](=O)[O-])c1 33883437 YXHSDVFQANABCJ-APWZRJJASA-N 446.456 2.697 0 30 IFAC Cc1ccc(N=c2ccnc(N(C)c3ccc4c(C)n(C)nc4c3)[nH]2)cc1S(N)(=O)=O 1857792941 AYPMSUKBOOFWCJ-UHFFFAOYSA-N 437.529 2.561 0 30 IFAC N[C@H]1CC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)=CC[C@@H]1c1cc(F)c(F)cc1F 14950371 NVVSPGQEXMJZIR-BMIGLBTASA-N 445.367 2.888 0 30 IFAC in-vivo Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(Br)cc2)n(C)c1=O 1034558 RZYGLLVAHWREEO-UHFFFAOYSA-N 446.349 2.989 0 30 IFAC O[C@@H](CNCc1cccc(CNC[C@@H](O)COc2ccccc2)c1)COc1ccccc1 38637616 MNGXXCXCQQWXAW-PSWAGMNNSA-N 436.552 2.746 0 30 IFAC Cn1c(C(=O)O)ccc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 6189218 ABQHFHLIMJJWDG-UHFFFAOYSA-N 439.537 2.819 0 30 IFAC COC(=O)[C@@H]1N2C(=O)[C@@H]([C@@H](C)OC(=O)OCC(Cl)(Cl)Cl)[C@H]2SC1(C)C 141833638 OELLBCWUIIYMSD-BDNRQGISSA-N 434.725 2.750 0 30 IFAC O[C@H](CNCc1cccc(CNC[C@@H](O)COc2ccccc2)c1)COc1ccccc1 38637620 MNGXXCXCQQWXAW-DNQXCXABSA-N 436.552 2.746 0 30 IFAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(CCN2CCOCC2)CC1 22925058 WOQSPFLGZMZHLH-UHFFFAOYSA-N 436.915 2.533 0 30 IFAC O=C(NCc1nnc(-c2ccn[nH]2)s1)c1cc(C(=O)c2c(F)cc(F)cc2F)c[nH]1 73096202 PDDGALARDYCKOX-UHFFFAOYSA-N 432.387 2.835 0 30 IFAC O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)N2CCSCC2)cc1Cl 1048417 SZHMPTOEEQFBOV-UHFFFAOYSA-N 428.963 2.901 0 30 IFAC COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1 537793 NSJYMFYVNWVGON-UHFFFAOYSA-N 445.541 2.598 0 30 IFAC in-man COC(=O)C1=C(C)NC(C)=C(C(=O)OC[C@H]2COC(C)(C)O2)[C@H]1c1cccc([N+](=O)[O-])c1 33883439 YXHSDVFQANABCJ-LPHOPBHVSA-N 446.456 2.697 0 30 IFAC O=C(CS(=O)(=O)Nc1ccc(Cl)cc1)CS(=O)(=O)Nc1ccc(Cl)cc1 1024263 NMZALVDDJRXUTL-UHFFFAOYSA-N 437.326 2.746 0 30 IFAC CC(Cn1nc(Cl)c(N2CCOCC2)cc1=O)=NOC(=O)c1ccc(Cl)cc1 254800060 DPEWMNUYFDKJSK-UHFFFAOYSA-N 425.272 2.620 0 30 IFAC CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CC[C@H](N)C3)c(F)cc2c1=O 34120328 MDZZRBJJFFTSAK-LBPRGKRZSA-N 432.402 2.517 0 30 IFAC CCOC(=O)c1cc(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2o1 1033457 FKGMYJDMUFEUCY-UHFFFAOYSA-N 425.393 2.758 0 30 IFAC Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 1034145 IZVDZCYUBHXHQZ-HXUWFJFHSA-N 433.464 2.774 0 30 IFAC COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)OC(C)(C)C 605699387 RDNYSJATGQDZQN-FRYIKTPZSA-N 448.560 2.938 0 30 IFAC O=c1c(F)cn(C[C@@H]2CC(c3ccccc3)=NO2)c(=O)n1C[C@H]1CC(c2ccccc2)=NO1 8636776 KLNWIUUMHFHJPC-RBUKOAKNSA-N 448.454 2.536 0 30 IFAC Cn1c(Cc2nc(-c3cnccn3)no2)nnc1SCC(=O)c1ccc(Cl)cc1 1040025 JXIWMOGKGSOVSH-UHFFFAOYSA-N 427.877 2.874 0 30 IFAC O=c1c(F)cn(C[C@H]2CC(c3ccccc3)=NO2)c(=O)n1C[C@@H]1CC(c2ccccc2)=NO1 8636775 KLNWIUUMHFHJPC-MOPGFXCFSA-N 448.454 2.536 0 30 IFAC COc1ccccc1C(=O)N=S1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12367199 YXWUJZUPPDICHN-UHFFFAOYSA-N 426.947 2.995 0 30 IFAC Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(C4CC(O)C4)c(Cl)c32)c(F)cc1F 108647151 PJIUHKYBPMWXEK-UHFFFAOYSA-N 439.777 2.975 0 30 IFAC COC(=O)c1cnc(N2CCCN(C(=O)NC3CCCCC3)CC2)nc1C(F)(F)F 1032139 MBENDHPKIWLGEM-UHFFFAOYSA-N 429.443 2.836 0 30 IFAC CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 100224939 ZMKUUKJPBNPUNJ-AEFFLSMTSA-N 427.844 2.646 0 30 IFAC CC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)CC1 8616765 MASBFNOFPNIKIP-UHFFFAOYSA-N 443.470 2.791 0 30 IFAC CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 100224941 ZMKUUKJPBNPUNJ-WMZOPIPTSA-N 427.844 2.646 0 30 IFAC C[C@H]1CN(S(=O)(=O)c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(Cl)c2)C[C@@H](C)O1 13463783 MDMQRDBZVDDIAP-OKILXGFUSA-N 440.949 2.962 0 30 IFAC O=C(O)[C@H]1CCS(=O)(=O)C12CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 1535646169 KDGYOALTSJZPQQ-LJQANCHMSA-N 427.478 2.509 0 30 IFAC CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1Cl 8626543 WYPLFAUNDNNUQD-UHFFFAOYSA-N 445.950 2.658 0 30 IFAC Cc1nn(C)c2c1[C@@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)[C@H]1CCCN21 725712369 CTGZIGPKDPDTOV-CTNGQTDRSA-N 433.512 2.690 0 30 IFAC COc1ccnc(N2CCN(C3CCN(Cc4ccc(C(F)(F)F)nc4)CC3)CC2)n1 24974204 QBPJCPMOYGAXLW-UHFFFAOYSA-N 436.482 2.686 0 30 IFAC CCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C 77311472 JBEJTHIFJKPVQX-ZNNHIBJESA-N 431.386 2.536 0 30 IFAC in-vitro COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SCC(=O)C(C)(C)C)nc1-2 1039202 MRGYPPJLYCBPLB-UHFFFAOYSA-N 435.527 2.776 0 30 IFAC O=S(=O)(NNS(=O)(=O)c1ccc(-c2ccccn2)s1)c1ccc(Cl)cc1 6059128 FLXIEUUMTNTJGU-UHFFFAOYSA-N 429.932 2.635 0 30 IFAC COC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 12369532 IYBNPZZOADHXQO-NSHDSACASA-N 428.435 2.659 0 30 IFAC COC(=O)c1ccc(C(=O)NCCCCCCNC(=O)c2ccc(C(=O)OC)cc2)cc1 20220785 TYXXDPQEUBEJHA-UHFFFAOYSA-N 440.496 2.980 0 30 IFAC CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCC[C@@H]2CCCNC2)cc1)C(=O)O 86016325 PVMFDIYCNFPMHT-CTNGQTDRSA-N 440.606 2.951 0 30 IFAC CCOC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)CC1 1028335 LVBUDWPAJPSXQH-UHFFFAOYSA-N 439.437 2.885 0 30 IFAC COC(=O)Cc1cc(C=O)c(O)c(-c2cc(S(=O)(=O)NC(C)(C)C)ccc2OC)c1 1503886569 SBSZTWUAGPUATG-UHFFFAOYSA-N 435.498 2.673 0 30 IFAC COC(=O)[C@H]1SCCN1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1 12369531 IYBNPZZOADHXQO-LLVKDONJSA-N 428.435 2.659 0 30 IFAC COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)OC)OC3=O 14509669 DXNRJQIZAXOHQJ-KYNXZXPVSA-N 446.496 2.959 0 30 IFAC biogenic,in-vitro O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C1(COc2ccccc2)OCCO1 30691625 BPALXSWPHQNCAA-RLJNYRALSA-N 432.513 2.924 0 30 IFAC in-man CCOC(=O)C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccccc3)s2)CC1 8636607 FPGALSNZIPFYLR-UHFFFAOYSA-N 436.555 2.642 0 30 IFAC CCO[P@](=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C 504300615 JBEJTHIFJKPVQX-WUTCKBNWSA-N 431.386 2.536 0 30 IFAC NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2cc(Cl)sc2Cl)CC1 6156838 FQLKXOKPFIFOSA-UHFFFAOYSA-N 426.391 2.549 0 30 IFAC CCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C 77311474 JBEJTHIFJKPVQX-XETJZTBLSA-N 431.386 2.536 0 30 IFAC in-vitro CCO[P@@](=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C 504300609 JBEJTHIFJKPVQX-AOAWJKDVSA-N 431.386 2.536 0 30 IFAC O=C(O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 1535646168 KDGYOALTSJZPQQ-IBGZPJMESA-N 427.478 2.509 0 30 IFAC CCOC(=O)NC(=O)c1cn(Cc2cccs2)c(=O)n(Cc2ccc(Cl)cc2)c1=O 1039294 DKBDGGMHZUVMDA-UHFFFAOYSA-N 447.900 2.708 0 30 IFAC O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)c3ccccc3n(CCF)c2=O)CC1 33903522 CNBNAQSVBRTYNA-UHFFFAOYSA-N 441.478 2.867 0 30 IFAC COc1ccc(C(=O)N=S2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 12367198 AGXJSJVXMPLABF-UHFFFAOYSA-N 426.947 2.995 0 30 IFAC Cc1nn(C)c2c1[C@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)[C@H]1CCCN21 725712372 CTGZIGPKDPDTOV-TZIWHRDSSA-N 433.512 2.690 0 30 IFAC O=C(C[C@@H]1NCCN(Cc2ccccc2)C1=O)N/N=C/c1cc(Cl)cc(Cl)c1O 20421317 KSIUQWRWCZSUIO-PKOLSWDWSA-N 435.311 2.540 0 30 IFAC Cc1nn(C)c(NC(=O)CNCCCN2CCCC[C@H]2C)c1C(=O)c1ccccc1F 5764981 QUTKAZRSRKFOMI-MRXNPFEDSA-N 429.540 2.891 0 30 IFAC O=S(=O)(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccc2nonc12 1028464 INLNGIKFTDZWNA-UHFFFAOYSA-N 425.348 2.770 0 30 IFAC Cn1ncc2c(NNS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncnc21 1027771 CERSDYRGJYVDLH-UHFFFAOYSA-N 440.329 2.706 0 30 IFAC Cc1nn(C)c(NC(=O)CNCCCN2CCCC[C@@H]2C)c1C(=O)c1ccccc1F 5764980 QUTKAZRSRKFOMI-INIZCTEOSA-N 429.540 2.891 0 30 IFAC O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 104799368 FMGQOJATXJFNGA-UHFFFAOYSA-N 440.193 2.928 0 30 IFAC CCCc1cnc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3Cl)CC2)nc1 1033296 XICHQAWIOPRJMX-UHFFFAOYSA-N 437.953 2.552 0 30 IFAC CCC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 44962968 ALINSFFSOAHJII-PZMTZBRWSA-N 448.531 2.857 0 30 IFAC CC(C)n1ncc2cnc(N=c3cc([C@H]4CCNC4)nc(N4CCC(F)(F)C4)[nH]3)cc21 1857524117 JKPAJCPZQIJPPS-AWEZNQCLSA-N 428.491 2.890 0 30 IFAC O=c1c(F)cn(C[C@H]2CC(c3ccccc3)=NO2)c(=O)n1C[C@H]1CC(c2ccccc2)=NO1 1034547 KLNWIUUMHFHJPC-RTBURBONSA-N 448.454 2.536 0 30 IFAC CC1=C(/C=C/C(C)=C/CC[C@H](C)C(=O)NCCS(=O)(=O)O)[C@@](C)(CO)CCC1=O 33954530 BOVLETMKONPOKL-KRJGNMGNSA-N 427.563 2.587 0 30 IFAC CCc1c2c(nc3ccc(OC(C)=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 65734096 PFECOLLKQQDLJK-DEOSSOPVSA-N 434.448 2.567 0 30 IFAC in-vitro CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1 19924612 OECKKKKSZMMKNP-UHFFFAOYSA-N 428.436 2.570 0 30 IFAC Cc1nnsc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C1CC1 12340592 SICNIYPIXQSKEF-UHFFFAOYSA-N 430.515 2.942 0 30 IFAC O[C@@H](CNCc1cccc(CNC[C@H](O)COc2ccccc2)c1)COc1ccccc1 38637618 MNGXXCXCQQWXAW-ZEQRLZLVSA-N 436.552 2.746 0 30 IFAC COC(=O)c1cc(I)c(OC(C)=O)c(I)c1 12368178 ONJATBCIEXMOGN-UHFFFAOYSA-N 445.978 2.608 0 30 IFAC CC(C)(C)OC(=O)N[C@H]1CN(C=O)CC[C@H]1NC(=O)c1cc2ccc(Cl)cc2cn1 39134245 GLKUITYIGALUSF-AEFFLSMTSA-N 432.908 2.742 0 30 IFAC Cc1noc(C)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 6102639 QHIUOIQOPOMMIF-UHFFFAOYSA-N 437.522 2.544 0 30 IFAC