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446.533 -0.101 0 40 IBAB O=C(O)CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)O)ccc1Cl 575426232 PDCIVEFYXSSXKQ-NXEZZACHSA-N 427.840 -0.729 0 40 IBAB CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 575426773 ZNDWNDLKJCMBOR-ZIAGYGMSSA-N 449.507 -0.156 0 40 IBAB C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OCCCNC1=O 643565165 FETCZLNAHFDPBK-RDJZCZTQSA-N 447.536 -0.354 0 40 IBAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 10022421 LDCYTZBNGSVWRO-RZIFZGNASA-N 430.504 -0.268 0 40 IBAB COc1cccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1O 12320600 BCAZVYQDWDEVQV-QZXALRSMSA-N 431.409 -0.820 0 40 IBAB O=C(O)CN(CCN(CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O)CC(=O)O 22065786 FZOMSGHPGOZGKU-UHFFFAOYSA-N 441.393 -0.976 0 40 IBAB in-vitro CC(C)CC(=O)N1CCN(C(=O)CCCCN)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643586416 VCIWPRMQQMHNHE-WAOWUJCRSA-N 431.574 -0.288 0 40 IBAB O=C(N[C@@H]1CO[C@H](Cn2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O)c1cc2cc(F)ccc2[nH]1 2037976986 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CS(=O)(=O)N1CCN(C[C@@]2(O)CCN(C(=O)c3ccc(Cl)cc3)C[C@@H]2O)CC1 585290223 OXLYMUCNSTZIMG-WMZOPIPTSA-N 431.942 -0.145 0 40 IBAB COc1cc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1 9128411 DVOPCXXRHUJMAK-UHFFFAOYSA-N 431.405 -0.367 0 40 IBAB C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCN(CC(=O)NC2CC2)CC1 22912059 FQZRJOIOOLRIDO-HNNXBMFYSA-N 437.566 -0.723 0 40 IBAB CCOC(=O)c1cn[nH]c1S(=O)(=O)NC1CN(S(=O)(=O)c2ccc(OC)cc2)C1 89984898 MLKIZSYNLGOUKK-UHFFFAOYSA-N 444.491 -0.054 0 40 IBAB CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2)CC1 9282240 BIWMSCMHHHZPHB-HNNXBMFYSA-N 428.493 -0.375 0 40 IBAB CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)cc1 19797315 UZWSYHPQOHOTSM-IRXDYDNUSA-N 443.547 -0.218 0 40 IBAB CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)COc1ncccn1)OC[C@H]2n1ccc(O)nc1=O 2037977751 CGSPTBGOMSQARF-AVRGHOLYSA-N 433.421 -0.606 0 40 IBAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1)NC1CC1 35326473 BLIHPUSQNREVGO-UHFFFAOYSA-N 436.534 -0.256 0 40 IBAB 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16850468 OYJALQOXGBKCSD-UHFFFAOYSA-N 448.501 -0.007 0 40 IBAB O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)Nc1nnc(CC(=O)N2CCOCC2)s1 36351171 HWIDZWQAGVHEKP-OXUXUCFPSA-N 433.490 -0.091 0 40 IBAB O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccn3)C2)C1=O 225394429 YKHQOUFPZJGZCA-MSOLQXFVSA-N 427.505 -0.548 0 40 IBAB biogenic,in-vitro CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(C(=O)O)c3)C2)C1 514289174 JAEQBQDDVVDXTP-RBUKOAKNSA-N 430.505 -0.257 0 40 IBAB biogenic,in-vitro CCOC(=O)N1CCC(O)(CN2CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C2)CC1 585285532 ZDMRDPNSIWUPMF-OAHLLOKOSA-N 434.559 -0.749 0 40 IBAB COc1ccc(CN2C[C@@H]3C[C@H](NS(C)(=O)=O)CN3C(=O)[C@@H]2CNC(C)=O)c(F)c1 2332242086 FDMDKUNPLBUAOR-MPGHIAIKSA-N 442.513 -0.327 0 40 IBAB C[C@@H](NC(=O)COCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@H](CCC(=O)O)C(=O)O 4293612 FDNPKSCZFOAEDF-BXUZGUMPSA-N 449.416 -0.762 0 40 IBAB biogenic Cn1c(=O)c2c(ncn2CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)n(C)c1=O 9731692 YZRQLSSUISTYAF-AWEZNQCLSA-N 437.522 -0.218 0 40 IBAB COCC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12922362 ZHLAETBKJJJVNZ-UHFFFAOYSA-N 441.506 -0.167 0 40 IBAB C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)[C@H](C)NC(=O)c3ccoc3)CC2)C[C@@H](C)O1 105778592 HRMCOGJZKIDMML-ZNMIVQPWSA-N 428.511 -0.104 0 40 IBAB Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccc(O)cc2)C1 31809786 ZPHPURRGINLJNU-CQSZACIVSA-N 436.490 -0.163 0 40 IBAB CC(C)CC(=O)N1CCN(C(=O)[C@@H]2CCCCN2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1 643551737 JCTIVHPEDULCQG-CTAFRAEOSA-N 443.585 -0.275 0 40 IBAB CN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O 12679638 ZHHZBIULCRZBBE-UHFFFAOYSA-N 438.462 -0.468 0 40 IBAB COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1[C@@H](C(=O)OC)[C@@H](O)[C@@H]2C(=O)OC 247859693 VULBFZUIUUPFJZ-NZLQQEQQSA-N 448.424 -0.032 0 40 IBAB C[C@@]1(O)CC2(CCN(C(=O)CC[C@H](N)C(N)=O)CC2)OC[C@H]1n1cnc2c(N)ncnc21 585284822 IEKJMBKCVSBESL-XEKQOVJPSA-N 446.512 -0.925 0 40 IBAB Cn1cccc1C(=O)N1CCN(C(=O)c2cncnc2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1 12605293 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QHVMMPPJWAKBDV-INIZCTEOSA-N 444.467 -0.238 0 40 IBAB CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 1615549291 RBJMNHRYCVTIQD-ZIAGYGMSSA-N 433.465 -0.004 0 40 IBAB N[C@H](CCC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O 4962382 AEMWRPMCLGTYMK-OLZOCXBDSA-N 425.463 -0.520 0 40 IBAB N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O 4962389 VCBGFHGDQFLYGC-STQMWFEESA-N 441.462 -0.814 0 40 IBAB Cc1ccc(OC[C@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 9014285 BMCYERMGTRYYHR-OAHLLOKOSA-N 428.493 -0.077 0 40 IBAB COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)CCS(C)(=O)=O)C1 1614940965 VLPSOAURUUUDTJ-SFHVURJKSA-N 427.527 -0.356 0 40 IBAB CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4403112 NJVBTKVPPOFGAT-BRSBDYLESA-N 434.394 -0.161 0 40 IBAB COc1ccc(/C=C2\NC(=O)[C@@]34C[C@@]5(O)[C@H](C=C[C@@H](O)[C@@H]5ON3C2=O)O4)c(O)c1OC 1772591651 JQZWKHUEIDLIHO-JNLITCFDSA-N 432.385 -0.831 0 40 IBAB O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 12080689 XGXNDKULLFCVJZ-AWEZNQCLSA-N 444.535 -0.660 0 40 IBAB O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 13424731 JPUKWEQWGBDDQB-FZEMLGNSSA-N 448.380 -0.245 0 40 IBAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)n(C)c1=O 42379147 UHMPSGSVRAELNN-UHFFFAOYSA-N 439.388 -0.106 0 40 IBAB COc1ncccc1CNC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O 225519818 QNZVBCNLIUYGIK-AFJOWOCMSA-N 431.493 -0.094 0 40 IBAB biogenic,in-vitro COc1cc([C@H](c2n(CCO)c(C)c(C)[n+]2[O-])C2C(=O)NC(=O)NC2=O)cc(OC)c1O 524735170 BPKCYUBOTXIOHB-AWEZNQCLSA-N 448.432 -0.432 0 40 IBAB Cn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1[C@@H]1CCS(=O)(=O)C1 9337419 CWENGCGEQFUNJE-MRVPVSSYSA-N 440.507 -0.541 0 40 IBAB COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCC(C)C)cc1OC 9600418 HIUOAPCPJGVUAO-INIZCTEOSA-N 429.495 -0.061 0 40 IBAB NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 15971606 BIYMMXIFOVIEKQ-YZSUMWKZSA-N 430.436 -0.009 0 40 IBAB CC(C)N(C(C)C)C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)N(C(C)C)C(C)C 19327769 RVSTWRHIGKXTLG-NCOADZHNSA-N 436.546 -0.379 0 40 IBAB in-man Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 32870609 UEIIHWSBNWBODC-UHFFFAOYSA-N 436.490 -0.358 0 40 IBAB Cn1c(N)c(C(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(=O)n(C)c1=O 37227781 CDOKYNSBLSQXEQ-MDWZMJQESA-N 447.517 -0.533 0 40 IBAB O=C(c1ccc(=O)n(-c2ccc(F)cc2)n1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1 257317040 VICMNJZUQBBQDC-GGPKGHCWSA-N 432.452 -0.360 0 40 IBAB O=C1NCCC[C@@H]1NC(=O)[C@H]1CN(C(=O)c2cccs2)CCN1C(=O)C1CCNCC1 5433809 NUDCDYASTIYMHF-JKSUJKDBSA-N 447.561 -0.205 0 40 IBAB biogenic,in-vitro Cn1c(=O)c2c(ncn2C[C@H](O)CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n(C)c1=O 1321512 XMPHMHFQDVBJPN-SOUVJXGZSA-N 426.477 -0.924 0 40 IBAB biogenic COC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21 10186408 OHHBRSKTVJHLSI-NRFANRHFSA-N 442.380 -0.327 0 40 IBAB 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5360282 ZJNXYHGVGAVRPG-OAHLLOKOSA-N 428.493 -0.408 0 40 IBAB CNC(=O)N(C)C[PH](CN(C)C(=O)NC)(CN(C)C(=O)NC)CN(C)C(=O)NC 17123776 PACWQSSESFQKNB-UHFFFAOYSA-N 436.498 -0.349 0 40 IBAB Cn1c(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc(=O)n(C)c1=O 19078894 SEHWBOXAGVSODX-UHFFFAOYSA-N 436.519 -0.405 0 40 IBAB COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1cncnc1 2332242139 JPRJYHFCXGCUKX-ULQDDVLXSA-N 433.513 -0.900 0 40 IBAB CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c(=O)n(C)c1=O 9441186 YGWZJMNRECFJOP-WLRWDXFRSA-N 438.506 -0.035 0 40 IBAB COC(=O)c1cn([C@@H]2CCCN(C(=O)C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)nn1 613051231 VGBJGHONLILJTR-GFCCVEGCSA-N 436.450 -0.486 0 40 IBAB Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c1 40070328 NYYITALSLCPJDV-UHFFFAOYSA-N 432.568 -0.078 0 40 IBAB Cc1ccc(S(=O)(=O)Nc2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1 253497342 NZENYHCNTQDWKQ-QXCZDIPSSA-N 425.459 -0.025 0 40 IBAB CCc1cccc(OC[C@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10274030 AWLQUOLMXYFWSO-OAHLLOKOSA-N 428.493 -0.165 0 40 IBAB C[C@@H](C(=O)NCC1CCCCC1)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 89478531 MCRGOVMPCNIFJE-FUHWJXTLSA-N 428.599 -0.008 0 40 IBAB Cc1cccc(OCCNC(=O)[C@H](C)N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1 89677715 LYWHGHGVZORMGV-UHOSZYNNSA-N 425.551 -0.346 0 40 IBAB Cn1cccc1C(=O)N1CC[C@H](NC(=O)c2cnccn2)C[C@H]1C(=O)NCCC(N)=O 4221730 SXOHAWUHOURBCS-BBRMVZONSA-N 427.465 -0.790 0 40 IBAB biogenic,in-vitro Cc1cc(C)n2nc(C(=O)OCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nc2n1 9530645 ODIUVDANKNJIOZ-UHFFFAOYSA-N 429.437 -0.121 0 40 IBAB CC(=O)OC[C@H](OC(C)=O)[C@H]([C@H](OC(C)=O)C(OC(C)=O)OC(C)=O)N(C)C(C)=O 5084696 ZJTRTRZDOKXCBF-BBWFWOEESA-N 433.410 -0.288 0 40 IBAB COc1ccc(S(=O)(=O)NC2=NCN(CCCN3CCN(C)CC3)CN2)cc1OC 40387065 AKIKCHYHEDPILZ-UHFFFAOYSA-N 440.570 -0.204 0 40 IBAB CCc1ccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1 575421300 HTGUHUPUJNRPOW-CAOSSQGBSA-N 434.561 -0.826 0 40 IBAB 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COC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C 32124119 DPWOYNQWSJVSQP-GVDBMIGSSA-N 434.541 -0.382 0 40 IBAB biogenic CC(/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2)=C\C(=O)O 257553305 UHHVHDDICOEBTQ-WRMXBSQVSA-N 444.477 -0.921 0 40 IBAB biogenic,in-vitro O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2C1 575425599 UCZCRNRTOKWNST-CRWXNKLISA-N 440.952 -0.735 0 40 IBAB Cc1nc2ccccn2c1CN1CCO[C@@]2(CO[C@@H](C(=O)NC3CS(=O)(=O)C3)C2)C1 585102308 ZCFBVKHOGRCDQO-YLJYHZDGSA-N 434.518 -0.084 0 40 IBAB COC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)OCc1ccccc1 4879781 ZONAGHVOMFNRBH-HOTGVXAUSA-N 447.448 -0.987 0 40 IBAB COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1 36370489 FZKZVKJOHKSVAK-UHFFFAOYSA-N 426.477 -0.039 0 40 IBAB COCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(C)c1 9577441 GGRHPUQKVIPWHW-INIZCTEOSA-N 429.495 -0.380 0 40 IBAB COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O 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CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)COCC(=O)O)CO[C@H]23)c1 4147909 KJFCKZQARXDPOX-LBTBCDHLSA-N 448.436 -0.544 0 40 IBAB biogenic,in-vitro COC(=O)Cn1cc(S(=O)(=O)N[C@H](Cc2ccc(CC(=O)O)cc2)C(=O)O)cn1 619472034 ZLHBAWQMMLRRRU-CQSZACIVSA-N 425.419 -0.343 0 40 IBAB C[C@H](NS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 40151798 OFQBJRCMJVQZIW-JTQLQIEISA-N 433.537 -0.538 0 40 IBAB CN1CCCN(C(=O)c2ccc3nnc([C@@H]4CN(S(C)(=O)=O)CCN4C)n3c2)CC1 96267992 CQMJYILDXNYNKU-INIZCTEOSA-N 435.554 -0.245 0 40 IBAB NC(=O)CN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21 1809801 DQOUSLSVCJTTBK-ZCXUNETKSA-N 445.460 -0.148 0 40 IBAB O=C(NCCCNC(=O)[C@H]1COCCN1CC(F)F)[C@@H]1COCCN1CC(F)F 553518668 KAUDFZWKNHRQDX-BETUJISGSA-N 428.427 -0.459 0 40 IBAB O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 13424712 DLIKSSGEMUFQOK-ASOLALSBSA-N 434.397 -0.017 0 40 IBAB C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCNC1=O 643568713 IVVTYCOUUWWBJR-MRAWALMUSA-N 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CCc1ccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 575421311 HTGUHUPUJNRPOW-SYMSYNOKSA-N 434.561 -0.826 0 40 IBAB COC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C 20503948 XVJWIFDURLVSGR-UHFFFAOYSA-N 444.448 -0.842 0 40 IBAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N12 257265512 LYYRZZCTBCGHFT-BEQQUXJISA-N 444.509 -0.381 0 40 IBAB CN(C(=O)CCCNc1ncccn1)[C@H]1CC[C@@](O)(Cn2ccc(O)nc2=O)[C@H](O)C1 257294070 QSHGBVVUAUAWLO-BXTJHSDWSA-N 432.481 -0.266 0 40 IBAB O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 20174250 MCJDDOHQAQRTQA-AWEZNQCLSA-N 434.511 -0.152 0 40 IBAB Cn1c(=O)c2c(ncn2CC(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)n(C)c1=O 253395152 ZVWLZGXTYXCOKS-UHFFFAOYSA-N 439.407 -0.834 0 40 IBAB C[C@@]1(O)CC2(CCN(C(=O)C3CCNCC3)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21 585283651 BJTONUVQHBXEMX-JLTOFOAXSA-N 444.540 0.064 0 40 IBAB COCCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 9577127 DGIICEHQCVOLQL-MRXNPFEDSA-N 445.494 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CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4565579 XSSGVGGOUZKLAR-MBJXGIAVSA-N 443.327 -0.252 0 40 IBAB CS(=O)(=O)N1CCC(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 14307430 ACIBEQPVPFAMNX-UHFFFAOYSA-N 445.563 -0.005 0 40 IBAB NC(=O)N[C@@H]1CCN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 95448145 XKTJCZGQFHJVHM-OAHLLOKOSA-N 437.522 -0.431 0 40 IBAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NCCO 9304434 FMAZCXTXEDRHLK-UHFFFAOYSA-N 441.535 -0.293 0 40 IBAB Cc1ccccc1OCC(=O)N[C@@H]1CO[C@H](Cn2cc(Cl)c(O)nc2=O)[C@@H](O)[C@H]1O 1615117077 DXNBHPHVOIEGGL-QIJZBDPFSA-N 439.852 -0.405 0 40 IBAB NC(=O)c1nn(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c(=O)c2ccccc12 9112893 JPBZCZGTQQVEDP-KBPBESRZSA-N 448.501 -0.310 0 40 IBAB Cc1nc(C)c(CC(=O)N[C@@H]2CO[C@H](Cn3cc(F)c(O)nc3=O)[C@@H](O)[C@H]2O)s1 1615119988 RPFDCOIHWYGDBR-HKCMKHECSA-N 428.442 -0.991 0 40 IBAB C[C@H](NC(=O)COCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 4293609 FDNPKSCZFOAEDF-FZMZJTMJSA-N 449.416 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IBAB CC(C)c1ccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)cc1 575421987 KDVREVNTWFNIQL-MWDXBVQZSA-N 448.588 -0.265 0 40 IBAB CC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C 20519054 CXNOVBGOSHDXAB-UHFFFAOYSA-N 428.449 -0.426 0 40 IBAB COCC(=O)N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 32778287 WKNCZTHNSGISOC-AWEZNQCLSA-N 441.506 -0.168 0 40 IBAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1C(=O)NC1CC1 22782005 BZGJVGMUSJOAOM-UHFFFAOYSA-N 429.521 -0.006 0 40 IBAB O=c1cc(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 2061000153 UHNXUSWGOJMEFO-BWUHRYBWSA-N 448.380 -0.245 0 40 IBAB Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc3)cnc2n1 8619395 ODLOSKQDGGOAJH-LLVKDONJSA-N 426.393 -0.146 0 40 IBAB COc1cc(C(=O)Nc2ccn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c(=O)n2)cc(OC)c1OC 15954676 TVKSGGGVKVRUJI-OGIUKLMXSA-N 437.405 -0.867 0 40 IBAB CC(=O)N1CCN(C(=O)CCN)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643551325 AKDOKHFYONNAIC-SFHLNBCPSA-N 431.574 -0.024 0 40 IBAB Cn1cnc(S(=O)(=O)N2CCOC[C@]3(CC[C@H](CNC(=O)c4ccnnc4)O3)C2)c1 2055794350 ODNKXADIBSOLHM-QAPCUYQASA-N 436.494 -0.421 0 40 IBAB COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1cnn(C)c1 2332242072 CUWFIDPBISRRPM-ULQDDVLXSA-N 435.529 -0.956 0 40 IBAB Cn1c(=O)c2c(nc(N3CCNCC3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O 5360294 CSTODHRMIWIWEP-CQSZACIVSA-N 448.911 -0.063 0 40 IBAB C[C@@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@H]1n1cnc2c(N)ncnc21 585286909 WWWRTVAVANHCQC-STXHMFSFSA-N 446.556 -0.062 0 40 IBAB CC(=O)OC[C@@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 27519910 OVWGEZUVGHETAU-OPDFLTKYSA-N 449.210 -0.377 0 40 IBAB CC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccccc1C 57698315 MKYNKUKRWMZUMT-UHFFFAOYSA-N 427.465 -0.071 0 40 IBAB O=C(C[C@@H]1O[C@H](CNC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H]1O)NCCN1CCOCC1 12603948 WBAKHZAQTRWTOG-OGWHTMIXSA-N 440.472 -0.725 0 40 IBAB biogenic,in-vitro C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC[C@@H]2CO)NC(=O)c2ccccc2OCCN(C)C1=O 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CO[C@H]1CN(C(C)=O)CCCN(C(=O)CN2CCCC2)CCCCOC[C@H](O)[C@@H]1O 643585312 XXQAVUCKMGGQII-ZJOUEHCJSA-N 429.558 -0.303 0 40 IBAB CN1C(=O)N(C)C(=O)C(C)(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)C1=O 1705174 NDNUHAGPXNRCHH-UHFFFAOYSA-N 440.434 -0.423 0 40 IBAB C[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@@H]1n1cc(F)c(O)nc1=O 257286107 PKHQQTQUOYNGPU-VCBZYWHSSA-N 441.504 -0.382 0 40 IBAB C[C@H](C(=O)NCC1CCCCC1)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 89478539 MCRGOVMPCNIFJE-AEFFLSMTSA-N 428.599 -0.008 0 40 IBAB COc1cccc(NC(=O)CCS(=O)(=O)c2nc3c(=O)n(C)c(=O)n(C)c3n2C)c1 33114978 UNOXHEQOZCZVMG-UHFFFAOYSA-N 435.462 -0.218 0 40 IBAB CCOC(=O)N1CCN(C(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)CC1 11758044 DSBVMMLTLOINMT-UHFFFAOYSA-N 436.494 -0.272 0 40 IBAB COCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 9577131 DGIICEHQCVOLQL-INIZCTEOSA-N 445.494 -0.680 0 40 IBAB CC[C@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(N)=O 101220202 NCZGUWKJUIKIAT-SUNYJGFJSA-N 449.508 -0.450 0 40 IBAB CCOC(=O)/C=c1\s/c(=C\c2cccc(OC)c2)c(=O)n1CC(=O)N1CCOCC1 2634544 CHLNAMULKYSFSD-JOSACAGISA-N 432.498 -0.050 0 40 IBAB Nc1nc(N)c(C(=O)CCc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1 77301930 GQMLDZYRTDSOMZ-LLVKDONJSA-N 431.405 -0.202 0 40 IBAB in-vitro COc1cccc2c1OC[C@H](NC(=O)C(=O)N1CCN([C@@H](C)C(=O)NC3CC3)CC1)C2 672270467 RNGKWRYIHCNENE-WMLDXEAASA-N 430.505 -0.074 0 40 IBAB O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 20174247 MCJDDOHQAQRTQA-CQSZACIVSA-N 434.511 -0.152 0 40 IBAB Cc1c(O)c2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@](C)(CO)C2 96023906 CHKURBWNBQWBGM-VXYBAJBHSA-N 426.462 -0.895 0 40 IBAB biogenic CN(C)C(=O)Cn1ccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n1 513061939 PPEHTWTZYRGLNM-UHFFFAOYSA-N 436.494 -0.410 0 40 IBAB CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2ccn(C)n2)CCCCOC[C@H](O)[C@@H]1O 2037958355 WRLBNJLRFMSIIA-FHWLQOOXSA-N 426.514 -0.352 0 40 IBAB COc1ccc2c(c1)[C@H](c1c(O)n(C)c(=O)n(C)c1=O)c1c(n(C)c(=O)n(C)c1=O)O2 9233931 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