smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1c2ccccc2S(=O)(=O)N1CCCCCN1C(=O)c2ccccc2S1(=O)=O 2145735 FTFQZAUBCASPBZ-UHFFFAOYSA-N 434.495 1.846 0 30 IDAC COc1cc2c(N)nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc2cc1O 22060623 ZHZCTAZQVCTFFH-IBGZPJMESA-N 437.456 1.415 0 30 IDAC in-vitro Cn1c(=O)c2c(ncn2CCCN2CCC(C(=O)c3ccc(F)cc3)CC2)n(C)c1=O 537750 IPSYNNODBHPDFB-UHFFFAOYSA-N 427.480 1.558 0 30 IDAC biogenic,in-man Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1 1607421 IOLLERXPKZGYRA-INIZCTEOSA-N 438.444 1.454 0 30 IDAC Cc1cn([C@H]2C[C@H](O)[C@@H](C3N(c4ccccc4)CCN3c3ccccc3)O2)c(=O)[nH]c1=O 43771767 DCUVXIIILFIBFI-HBMCJLEFSA-N 434.496 1.846 0 30 IDAC CC(=O)O[C@H]1[C@@H](C)O[C@@H](n2cc(F)c(NC(=O)OCCC(C)C)nc2=O)[C@@H]1OC(C)=O 78099022 KXINDFSMIQLNEG-PMKSDBMWSA-N 443.428 1.758 0 30 IDAC in-vitro COC(=O)c1ccc(S(=O)(=O)N2CCCN(c3nccc(C(F)(F)F)n3)CC2)n1C 1029576 HVFMVGPLQJDQHU-UHFFFAOYSA-N 447.439 1.522 0 30 IDAC COCc1cc(O)nc(S[C@H]2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)n1 100232918 FINFZXHAQRJYFO-INIZCTEOSA-N 430.486 1.589 0 30 IDAC Cc1nnc(C(=O)NC(C)(C)c2cc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 575440384 KHARSMHTNCDHPP-UHFFFAOYSA-N 443.435 1.517 0 30 IDAC Cn1c2c(c(=O)n(C)c1=O)C(=O)[C@H](C=NOCCOc1cccc(C(F)(F)F)c1)O2 254808798 OEGCNEAMNFFYDP-LBPRGKRZSA-N 427.335 1.128 0 30 IDAC COCOC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)[C@H](c4ccccc4)NC3(C)C)[C@H]2SC1(C)C 30691221 QTQPGZVDUCMVLK-JTOWHCCKSA-N 433.530 1.474 0 30 IDAC in-man O=C(NCCNC[C@@H](O)COc1ccc(OCc2ccccc2)cc1)N1CCOCC1 33605705 DINWMSNRUNFXQT-HXUWFJFHSA-N 429.517 1.637 0 30 IDAC COc1cc2c(N)nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc2cc1O 22060626 ZHZCTAZQVCTFFH-LJQANCHMSA-N 437.456 1.415 0 30 IDAC in-vitro Cn1c(=O)cc(N2CCOCC2)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21 1042202 QWKXQHPYUNBQBI-UHFFFAOYSA-N 430.464 1.677 0 30 IDAC CC(=O)O[C@H]1CCN2C[C@H](OC(=O)OCc3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12 96327092 KTKNLVFZLSJAAZ-WRTQPQOASA-N 449.456 1.591 0 30 IDAC CC(C)COCCOc1ccc(OC[C@H](O)CNCCNC(=O)N2CCOCC2)cc1 31424905 SYEJZNWACSPJHS-LJQANCHMSA-N 439.553 1.109 0 30 IDAC C=CC(=O)O[C@@H](C)CO[C@@H](C)COC[C@@H](COC[C@@H](C)OC(=O)C=C)OC[C@@H](C)O 255994278 PGVXYNCLNDQXPL-LFDJNIOPSA-N 432.510 1.426 0 30 IDAC COC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)c2ccc(F)cc2F)c1 1034181 PDYVYXAFPJTWSQ-QGZVFWFLSA-N 431.395 1.721 0 30 IDAC COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 1033597 ZSRIVUVDKWVYCW-INIZCTEOSA-N 444.513 1.570 0 30 IDAC CC(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 22065847 JCKOUAWEMPKIAT-OUUBHVDSSA-N 440.470 1.862 0 30 IDAC C[C@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O 4213388 ZMQRJWIYMXZORG-JSBFNKRHSA-N 430.390 1.055 0 30 IDAC in-man COc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@H]1OCC[C@@H](C)N1C2=O 215136381 MOSMLVZNRGURDI-BDJLRTHQSA-N 433.411 1.656 0 30 IDAC in-vitro COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(F)cc1F 1033589 NPDQVUZEXJXIKH-CQSZACIVSA-N 437.424 1.782 0 30 IDAC C[C@]12CC[C@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)cc4CC[C@H]3[C@H]1CC[C@@H]2O 575346778 MUOHJTRCBBDUOW-ZVSNWHOPSA-N 448.512 1.175 0 30 IDAC C[C@H](COCCCO)OP(OCCOCCO)OCCOC(C)(C)C(C)(C)O 6036684 UWZDFCRDAZFRFU-NFXOVVRFSA-N 430.475 1.626 0 30 IDAC O=C(C[C@@H](C[P@@]1(=O)Oc2ccccc2-c2ccccc21)C(=O)OCCO)OCCO 31362725 MJOBQUIJUFKMPR-INCQDFKNSA-N 434.381 1.727 0 30 IDAC O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccc2c(c1)OCCO2 13465417 JMIDNHNLLUIISU-NRFANRHFSA-N 439.468 1.381 0 30 IDAC CN(C)C(=O)c1cccc(Nc2c(N[C@H](C3CC3)[C@H]3C=C(C4CC4)ON3)c(=O)c2=O)c1O 102219074 CBQRLJYJYDQZOH-NVXWUHKLSA-N 438.484 1.821 0 30 IDAC COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@@](C)(O)CO)O4 5495780 HCVCUIIDODCONY-UGTOYMOASA-N 428.437 1.871 0 30 IDAC biogenic,in-vitro C=CC(=O)O[C@H](C)COC[C@H](COC[C@H](C)OC[C@@H](C)OC(=O)C=C)OC[C@H](C)O 255994280 PGVXYNCLNDQXPL-QTMHVTGLSA-N 432.510 1.426 0 30 IDAC COC(=O)N1O[C@@]2(Br)C=C(Br)[C@H]1[C@@H](OC(C)=O)[C@@H]2OC(C)=O 2265352290 ZKZOSLDTXYEZOZ-WYFGTUCQSA-N 443.044 1.616 0 30 IDAC CC(C)[C@@H](N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)F 223746128 RLKPLBNFLTUTOB-NKWVEPMBSA-N 443.268 1.631 0 30 IDAC COc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)n2n1 103194086 MARGDUIFHMFGFA-UHFFFAOYSA-N 433.368 1.970 0 30 IDAC CC(C)[C@H](N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)F 223746070 RLKPLBNFLTUTOB-BQBZGAKWSA-N 443.268 1.631 0 30 IDAC CO[C@]1(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 504682660 JBFQHCJIYXXZRZ-KMKNWIINSA-N 434.485 1.904 0 30 IDAC COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1cccs1 8636674 RZWXBIRAUVGXLW-LLVKDONJSA-N 443.528 1.114 0 30 IDAC CC1=N[C@](N)(Br)[C@](Br)(C[n+]2csc(CCO)c2C)C=N1 223661932 OTFLFPSLFXRMLQ-NEPJUHHUSA-N 425.170 1.523 0 30 IDAC CN(C)C(=O)c1cccc(Nc2c(N[C@H](C3CC3)[C@@H]3C=C(C4CC4)ON3)c(=O)c2=O)c1O 102219076 CBQRLJYJYDQZOH-DOTOQJQBSA-N 438.484 1.821 0 30 IDAC COC1=C2[C@H]3NCC[C@@]2(C[C@H](OC(C)=O)[C@H]1OC(C)=O)c1c(ccc(OC)c1O)[C@H]3O 247985360 YVYLKUBETBPYFU-UAANNVEQSA-N 433.457 1.215 0 30 IDAC biogenic CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](n2cc(F)c(NC(=O)OCCC(C)C)nc2=O)O[C@@H]1C 65740065 KXINDFSMIQLNEG-LUDXLNSESA-N 443.428 1.758 0 30 IDAC in-vitro CCOc1cccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc4c(c2)OCO4)c(=O)n3C)c1O 64965790 TXOKEXIYBBFOAN-UHFFFAOYSA-N 449.423 1.718 0 30 IDAC NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 15722059 YIXZSXBKXSEXLM-ROUUACIJSA-N 427.457 1.359 0 30 IDAC COc1ccc(NC(=O)CSc2nnc(Cc3nc(-c4cnccn4)no3)n2C)cc1 3137807 AKFBGWBFCKAEPW-UHFFFAOYSA-N 438.473 1.985 0 30 IDAC CCCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O 38580999 YCCOPOMGRBSAFG-SDBHATRESA-N 428.386 1.175 0 30 IDAC C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O 38190800 HOGQKHLSLTVXHT-BULBTXNYSA-N 440.514 1.385 0 30 IDAC COc1cccc(OCCN2C(=O)[C@H]3CN(S(=O)(=O)c4cccs4)C[C@@H]3C2=O)c1 1082839292 WFHZMBHITHEKKX-HOTGVXAUSA-N 436.511 1.441 0 30 IDAC C[C@]12CC[C@@H]3c4ccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CCC2=O 96328612 VYFHMFCXSCMXHA-ZRGIZAJZSA-N 432.513 1.291 0 30 IDAC O=C(C[C@@H](C[P@]1(=O)Oc2ccccc2-c2ccccc21)C(=O)OCCO)OCCO 31362729 MJOBQUIJUFKMPR-JGVYIQDASA-N 434.381 1.727 0 30 IDAC C=CC(=O)O[C@@H](C)CO[C@@H](C)COC[C@@H](COC[C@@H](C)OC(=O)C=C)OC[C@H](C)O 255994279 PGVXYNCLNDQXPL-OYSTVDSJSA-N 432.510 1.426 0 30 IDAC C[C@]12CC[C@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@H]1CC[C@@H]2O 575346776 MUOHJTRCBBDUOW-DDQXYBKGSA-N 448.512 1.175 0 30 IDAC COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C=Cc1c(O)nc(O)nc1O 2265276448 XUUYBGAMTPGXGT-UHFFFAOYSA-N 425.353 1.756 0 30 IDAC CO[C@]1(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 504682665 JBFQHCJIYXXZRZ-ZQOQTTQJSA-N 434.485 1.904 0 30 IDAC COC(=O)N1O[C@@]2(Br)C=C(Br)[C@H]1[C@@H](OC(C)=O)[C@H]2OC(C)=O 2265352291 ZKZOSLDTXYEZOZ-XNDJQWLSSA-N 443.044 1.616 0 30 IDAC C[C@]12CC[C@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]5O)cc4CC[C@H]3[C@H]1CC[C@@H]2O 575346777 MUOHJTRCBBDUOW-DHJJCUJPSA-N 448.512 1.175 0 30 IDAC COC1=C2[C@H]3NCC[C@@]2(C[C@H](OC(C)=O)[C@@H]1OC(C)=O)c1c(ccc(OC)c1O)[C@H]3O 247985363 YVYLKUBETBPYFU-YRDKWJBRSA-N 433.457 1.215 0 30 IDAC biogenic CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2 584203 OANCEOSLKSTLTA-REWPJTCUSA-N 428.529 1.575 0 30 IDAC investigational C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O 38190798 HOGQKHLSLTVXHT-UUHAENJBSA-N 440.514 1.385 0 30 IDAC C[C@]12CC[C@@H]3C(=CCc4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]5O)ccc43)[C@H]1CCC2=O 575346768 MQWRHMGEKSDVPS-VYFDOXHJSA-N 444.480 1.303 0 30 IDAC CC(C)COCCOc1ccc(OC[C@@H](O)CNCCNC(=O)N2CCOCC2)cc1 31424904 SYEJZNWACSPJHS-IBGZPJMESA-N 439.553 1.109 0 30 IDAC COC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 35588668 FXEWXINUWRVOHH-UHFFFAOYSA-N 437.543 1.788 0 30 IDAC C[C@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O 13761330 ZMQRJWIYMXZORG-LFZCHKQTSA-N 430.390 1.055 0 30 IDAC in-man C[C@]12CC[C@@H]3C(=CCc4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)ccc43)[C@H]1CCC2=O 575346770 MQWRHMGEKSDVPS-ZVIREOADSA-N 444.480 1.303 0 30 IDAC O=C(C[C@H](C[P@@]1(=O)Oc2ccccc2-c2ccccc21)C(=O)OCCO)OCCO 31362727 MJOBQUIJUFKMPR-DHMKHTPVSA-N 434.381 1.727 0 30 IDAC CCC[S@](=O)c1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@@H]23)n1 214485579 HFEBEZQGNCEOSD-PENWMOTGSA-N 434.946 1.312 0 30 IDAC COC(=O)N1O[C@@]2(Br)C=C(Br)[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O 2265352289 ZKZOSLDTXYEZOZ-GUDRVLHUSA-N 443.044 1.616 0 30 IDAC COC1=C2[C@H]3NCC[C@@]2(C[C@H](OC(C)=O)[C@@H]1OC(C)=O)c1c(ccc(OC)c1O)[C@@H]3O 247985354 YVYLKUBETBPYFU-CURMYHHVSA-N 433.457 1.215 0 30 IDAC biogenic Nc1nc(N)c2c(n1)CC[C@@H]2CCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 11686992 DSPMDRAVVJOBBC-BBRMVZONSA-N 441.488 1.742 0 30 IDAC COC(=O)[C@@H]1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 72099130 AXUXNCRKZCBMKR-LVEJAMMSSA-N 426.443 1.472 0 30 IDAC O=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc2nonc12 1030301 HKCIFICGBTVPCI-UHFFFAOYSA-N 436.515 1.602 0 30 IDAC CC(=O)OC[C@H]1O[C@@H](Nc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8626834 HGVRVFJGYNQTRD-YMQHIKHWSA-N 437.445 1.490 0 30 IDAC O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc2c(c1)OCCO2 13465420 JMIDNHNLLUIISU-OAQYLSRUSA-N 439.468 1.381 0 30 IDAC CCCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC 4099063 CMDJMPUKVKXWBI-UFYCRDLUSA-N 433.549 1.723 0 30 IDAC in-vitro NC(N)C(/C=C/c1ccccc1OS(=O)(=O)O)=C/c1ccccc1OS(=O)(=O)O 96328321 AZPPYJCYEVEGJQ-QDCWQMMGSA-N 442.471 1.390 0 30 IDAC Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21 63721452 KUJJMZFFLGTENE-MBBOSUJBSA-N 428.464 1.378 0 30 IDAC C[C@@H](COCCCO)OP(OCCOCCO)OCCOC(C)(C)C(C)(C)O 6020868 UWZDFCRDAZFRFU-WCZHWJSASA-N 430.475 1.626 0 30 IDAC C[C@H](CSC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N1CCC[C@H]1C(=O)O 39332617 BKPBOOWJUWMUEW-SKDRFNHKSA-N 434.923 1.573 0 30 IDAC COc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@H]1OCC[C@H](C)N1C2=O 215136429 MOSMLVZNRGURDI-MEDUHNTESA-N 433.411 1.656 0 30 IDAC in-vitro CO[C@]1(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 504682664 JBFQHCJIYXXZRZ-WHCFWRGISA-N 434.485 1.904 0 30 IDAC CC(=O)OS[C@H]1O[C@H](Cc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 96332085 XGVRJQXCDRSLIC-OUUBHVDSSA-N 440.470 1.960 0 30 IDAC Cn1c2c(c(=O)n(C)c1=O)C(=O)[C@@H](C=NOCCOc1cccc(C(F)(F)F)c1)O2 254808796 OEGCNEAMNFFYDP-GFCCVEGCSA-N 427.335 1.128 0 30 IDAC COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(F)cc1F 1033588 NPDQVUZEXJXIKH-AWEZNQCLSA-N 437.424 1.782 0 30 IDAC C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O 38595411 YVKDMGLKLAHTOR-ZPOLXVRWSA-N 438.413 1.883 0 30 IDAC in-vitro CCC[S@@](=O)c1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC(C)(C)O[C@@H]23)n1 214485528 HFEBEZQGNCEOSD-PJVRBOKLSA-N 434.946 1.312 0 30 IDAC CCC[S@](=O)c1nc(Cl)c2nnn([C@@H]3C[C@H](OCCO)[C@H]4OC(C)(C)O[C@H]43)c2n1 214489011 QTHZJVJXESCVRT-YSPLDLKUSA-N 445.929 1.235 0 30 IDAC CCC[S@@](=O)c1nc(Cl)c2nnn([C@@H]3C[C@H](OCCO)[C@H]4OC(C)(C)O[C@H]43)c2n1 214488959 QTHZJVJXESCVRT-BKHKDXNESA-N 445.929 1.235 0 30 IDAC COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1cccs1 8636675 RZWXBIRAUVGXLW-NSHDSACASA-N 443.528 1.114 0 30 IDAC COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H]([C@](C)(O)CO)O4 1581381 HCVCUIIDODCONY-QTDGGUCWSA-N 428.437 1.871 0 30 IDAC biogenic C[C@]12CC[C@@H]3C(=CCc4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]5O)ccc43)[C@H]1CCC2=O 575346767 MQWRHMGEKSDVPS-DVUNAECNSA-N 444.480 1.303 0 30 IDAC CC(C)(C)OC(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1857791700 OYPNLZMEXLFKLB-HNNXBMFYSA-N 444.488 1.805 0 30 IDAC COC(=O)c1ccc(Cn2c(=O)c3[nH]cnc3n(-c3cccc([S@](C)=O)c3)c2=O)cc1 4612988 JHAOZLDTTZXIPM-WJOKGBTCSA-N 438.465 1.448 0 30 IDAC Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3nccnc3C(=O)O)cc2)n1 8636581 HDUZBMOSKUPHMW-UHFFFAOYSA-N 428.430 1.635 0 30 IDAC Cn1c(=O)c2c(nc(NCCOCCO)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 8636790 NXGHEWZERIRYDV-UHFFFAOYSA-N 442.303 1.210 0 30 IDAC CO[Si](CCCNCCNC(=O)c1cccc(S(=O)(=O)N=[N+]=[N-])c1)(OC)OC 196558538 KKFOMYQDJDFTMY-UHFFFAOYSA-N 431.547 1.273 0 30 IDAC O=C(C[C@H](C[P@]1(=O)Oc2ccccc2-c2ccccc21)C(=O)OCCO)OCCO 31362731 MJOBQUIJUFKMPR-FOGNVHKLSA-N 434.381 1.727 0 30 IDAC NCCOCCOCCOCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1 2265352310 BNSCQGYVWZPVMH-ZGTHZTNPSA-N 432.558 1.643 0 30 IDAC COC(=O)N1O[C@@]2(Br)C=C(Br)[C@H]1[C@H](OC(C)=O)[C@@H]2OC(C)=O 2265352288 ZKZOSLDTXYEZOZ-GMOBBJLQSA-N 443.044 1.616 0 30 IDAC CS(=O)(=O)N1C[C@@H](C(=O)NN=Cc2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc21 254371865 GJISRTQUNKVTQZ-INIZCTEOSA-N 438.849 1.926 0 30 IDAC COC(=O)c1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)c2ccc(F)cc2F)c1 1034180 PDYVYXAFPJTWSQ-KRWDZBQOSA-N 431.395 1.721 0 30 IDAC CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cc(F)c(NC(=O)OCCC(C)C)nc1=O 65740070 KXINDFSMIQLNEG-KHSQJDLVSA-N 443.428 1.758 0 30 IDAC in-vitro COC1=C2[C@H]3NCC[C@@]2(C[C@H](OC(C)=O)[C@H]1OC(C)=O)c1c(ccc(OC)c1O)[C@@H]3O 247985357 YVYLKUBETBPYFU-GSEWOFDTSA-N 433.457 1.215 0 30 IDAC biogenic COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H]([C@@](C)(O)CO)O4 5495778 HCVCUIIDODCONY-NVJIOZQYSA-N 428.437 1.871 0 30 IDAC biogenic C[C@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@H](C[C@@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O 253639320 ZMQRJWIYMXZORG-BQILXGPMSA-N 430.390 1.055 0 30 IDAC COCCOCCOCCOCCOCCOCCOCCOCCOC(C)C 5760866 CDKPNBHJUVRFOT-UHFFFAOYSA-N 426.547 1.174 0 30 IDAC CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 1034147 IRUOKGRHJREQQH-HXUWFJFHSA-N 445.497 1.318 0 30 IDAC COCCN1C(=O)N(CCOC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 13604422 MFPWTYXTECUSIK-LWSSLDFYSA-N 442.556 1.961 0 30 IDAC Nc1nc2c(nc(NC3c4ccccc4-c4ccccc43)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 90133804 GCWJYRRHAGRAJD-GVDBMIGSSA-N 446.467 1.524 0 30 IDAC NCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1 2265352309 BNSCQGYVWZPVMH-IUINOXSKSA-N 432.558 1.643 0 30 IDAC O=S(=O)(c1cccc2nonc12)N1CCCN(c2nccc(C(F)(F)F)n2)CC1 1032394 ITYHROJORBBOEQ-UHFFFAOYSA-N 428.396 1.933 0 30 IDAC Cn1c(=O)c(NC(=O)COc2ccc3ccc(=O)oc3c2)c(N)n(-c2ccccc2)c1=O 39125191 AONOAMYNVGLMJZ-UHFFFAOYSA-N 434.408 1.242 0 30 IDAC CCCC(=O)Nc1ccn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2OC(=O)CCC)c(=O)n1 31394759 IPICHPMWYGQEKH-HMTTWLPMSA-N 445.365 1.107 0 30 IDAC COCCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1 3131828 SVRVYKWDJKVRIB-UHFFFAOYSA-N 444.531 1.819 0 30 IDAC CC[C@](O)(C(=O)O)c1cc2n(c(=O)c1CO)Cc1cc3c(CN(C)C)c(O)ccc3nc1-2 146976020 DPQJTQJZJNYUEC-HSZRJFAPSA-N 439.468 1.367 0 30 IDAC in-vitro CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F 2187943 BGDLNVQUWRDGCM-KRWDZBQOSA-N 445.419 1.998 0 30 IDAC C=CC(=O)O[C@H](C)COC[C@H](COC[C@H](C)OC[C@@H](C)OC(=O)C=C)OC[C@@H](C)O 255994281 PGVXYNCLNDQXPL-ZRSRNVLSSA-N 432.510 1.426 0 30 IDAC O=C(NCCNC[C@H](O)COc1ccc(OCc2ccccc2)cc1)N1CCOCC1 33605703 DINWMSNRUNFXQT-FQEVSTJZSA-N 429.517 1.637 0 30 IDAC O=C(O)CSCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 1029247 MWGCRPXHFMUXKC-UHFFFAOYSA-N 427.331 1.644 0 30 IDAC CC1=N[C@@](N)(Br)[C@@](Br)(C[n+]2csc(CCO)c2C)C=N1 223661902 OTFLFPSLFXRMLQ-NWDGAFQWSA-N 425.170 1.523 0 30 IDAC CC1=N[C@](N)(Br)[C@@](Br)(C[n+]2csc(CCO)c2C)C=N1 223661984 OTFLFPSLFXRMLQ-RYUDHWBXSA-N 425.170 1.523 0 30 IDAC COc1cc(C(=O)NCCNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 12366826 JCLCOJAJAAPGCG-UHFFFAOYSA-N 448.472 1.898 0 30 IDAC CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O 44699184 SJPSXDYBIIGRQJ-ADAARDCZSA-N 438.429 1.286 0 30 IDAC CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3F)nc12 143718774 LJLIDEZAQOFKHG-UHFFFAOYSA-N 448.524 1.351 0 30 IDAC CC(C)(C)OC(=O)N1CCN(CN2C(=O)C(=Cc3ccc4c(c3)OCO4)NC2=S)CC1 1386669 BELSOKZVJDGPFP-UHFFFAOYSA-N 446.529 1.983 0 30 IDAC C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CCC2=O 13549235 VYFHMFCXSCMXHA-QVOCEEOWSA-N 432.513 1.291 0 30 IDAC O=C(NCCCN1CCOCC1)NC(=O)C1CCN(c2cnc3ccccc3n2)CC1 19880042 SVPBWSYMIADECE-UHFFFAOYSA-N 426.521 1.394 0 30 IDAC CCCn1c(N)c(NC(=O)C2(NC(=O)C(F)(F)F)CCCC2)c(=O)n(CCC)c1=O 39129431 YAGKZWAZPKFHBU-UHFFFAOYSA-N 433.431 1.342 0 30 IDAC COC(=O)c1ccc(Cn2c(=O)c3[nH]cnc3n(-c3cccc([S@@](C)=O)c3)c2=O)cc1 1040195 JHAOZLDTTZXIPM-HKBQPEDESA-N 438.465 1.448 0 30 IDAC COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@](C)(O)CO)O4 5495779 HCVCUIIDODCONY-ISHFTEKXSA-N 428.437 1.871 0 30 IDAC biogenic,in-vitro COc1cccc(OCCN2C(=O)[C@@H]3CN(S(=O)(=O)c4cccs4)C[C@H]3C2=O)c1 1082839293 WFHZMBHITHEKKX-HZPDHXFCSA-N 436.511 1.441 0 30 IDAC O=C1CCC(=O)N1CN1CCC(CCCC2CCN(CN3C(=O)CCC3=O)CC2)CC1 4322702 KGXGEEJLNROPBI-UHFFFAOYSA-N 432.565 1.794 0 30 IDAC CC(=O)OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc(N)nc32)C[C@@H]1OC(C)=O 65740042 QLUZVLZNJMLEJA-GVDBMIGSSA-N 441.444 1.770 0 30 IDAC in-vitro C=CC(C)(C)[C@]12C[C@H](O)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@@]31N(OC)c1ccccc12 33954886 HHLNXXASUKFCCX-IPEBKVJCSA-N 435.484 1.659 0 30 IDAC N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1 1891950 LYIQNVKSTSEEEG-UHFFFAOYSA-N 431.518 1.924 0 30 IDAC CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F 2187942 BGDLNVQUWRDGCM-QGZVFWFLSA-N 445.419 1.998 0 30 IDAC O=C(CN1CCN(c2ccccc2)CC1)NN1CC(=O)N(c2cccc(Cl)c2)CC1=O 35610576 SKPJKQPYXHNUFO-UHFFFAOYSA-N 441.919 1.369 0 30 IDAC CS(=O)(=O)N1C[C@H](C(=O)NN=Cc2ccc([N+](=O)[O-])cc2)Oc2ccc(Cl)cc21 254371866 GJISRTQUNKVTQZ-MRXNPFEDSA-N 438.849 1.926 0 30 IDAC C[C@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@H](C[C@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O 253639324 ZMQRJWIYMXZORG-FWZPHNFWSA-N 430.390 1.055 0 30 IDAC COCOC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)[C@H]2SC1(C)C 30691214 QTQPGZVDUCMVLK-ZXFNITATSA-N 433.530 1.474 0 30 IDAC in-man Nc1nc(N)c2c(n1)CC[C@H]2CCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 3789075 DSPMDRAVVJOBBC-CJNGLKHVSA-N 441.488 1.742 0 30 IDAC CC1=N[C@@](N)(Br)[C@](Br)(C[n+]2csc(CCO)c2C)C=N1 223661842 OTFLFPSLFXRMLQ-VXGBXAGGSA-N 425.170 1.523 0 30 IDAC CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O 22051554 SJPSXDYBIIGRQJ-MJCUULBUSA-N 438.429 1.286 0 30 IDAC in-vitro CC(C)(C)OC(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1857791701 OYPNLZMEXLFKLB-OAHLLOKOSA-N 444.488 1.805 0 30 IDAC C[C@]12CC[C@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]5O)cc4CC[C@H]3[C@H]1CC[C@@H]2O 575346775 MUOHJTRCBBDUOW-CAALXCLBSA-N 448.512 1.175 0 30 IDAC COc1ccc(S(=O)(=O)O)cc1NC(=O)Nc1cc(S(=O)(=O)O)ccc1OC 1847785 JHYBBUAJZBVIRD-UHFFFAOYSA-N 432.432 1.841 0 30 IDAC O=C(N[C@H]1[C@H](Sc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O)OCC(Cl)(Cl)Cl 35801574 LCQAHPRLLBMKDG-LBELIVKGSA-N 446.736 1.683 0 30 IDAC COc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1OCC[C@H](C)N1C2=O 215136334 MOSMLVZNRGURDI-ZBEGNZNMSA-N 433.411 1.656 0 30 IDAC Cc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12 1712177 NTKNUVXCGJPJQP-HNNXBMFYSA-N 438.444 1.372 0 30 IDAC COC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1C 19834691 CAWMMQNAHJXZAB-UHFFFAOYSA-N 432.424 1.736 0 30 IDAC COc1cc(OC)n2nc(NS(=O)(=O)c3c(C(F)(F)F)ccnc3OC)nc2n1 35837066 GLBLPMUBLHYFCW-UHFFFAOYSA-N 434.356 1.365 0 30 IDAC NC[C@@H](N)CNC(=O)c1ccncc1Nc1ccc(I)cc1F 108646847 ZFQXRYPPMYUOCG-SNVBAGLBSA-N 429.237 1.585 0 30 IDAC CO[C@]1(c2ccc(F)c(Cc3cc4ccccc4s3)c2)O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 504682663 JBFQHCJIYXXZRZ-SGCGGLILSA-N 434.485 1.904 0 30 IDAC COCc1cc(O)nc(S[C@@H]2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)n1 1030219 FINFZXHAQRJYFO-MRXNPFEDSA-N 430.486 1.589 0 30 IDAC C[C@]12CC[C@@H]3C(=CCc4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]5O)ccc43)[C@H]1CCC2=O 575346769 MQWRHMGEKSDVPS-YXBBMHSQSA-N 444.480 1.303 0 30 IDAC CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 1034148 IRUOKGRHJREQQH-FQEVSTJZSA-N 445.497 1.318 0 30 IDAC COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1 1033596 ZSRIVUVDKWVYCW-MRXNPFEDSA-N 444.513 1.570 0 30 IDAC Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(O)c23)c1 33605784 GXAGGOUUTLWTGU-UHFFFAOYSA-N 438.439 1.873 0 30 IDAC