smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(NCCN1CCN(c2ncccn2)CC1)[C@H]1CCOC1 66919631 ILEFQJOYTGQPSY-ZDUSSCGKSA-N 305.382 -0.249 0 50 DBAA NC(=O)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1 72155877 OXSWVOZKHNKBKI-GFCCVEGCSA-N 322.340 -0.882 0 50 DBAA CNC(=O)CN1CCN(c2nc(C)cc(NC)n2)C[C@H](O)C1 225331026 SVHZTSUZFWALIL-LLVKDONJSA-N 308.386 -0.944 0 50 DBAA Cc1n[nH]cc1CNC(=O)N1CCCN(S(C)(=O)=O)CC1 407969617 XMYWIFWMEKKOPT-UHFFFAOYSA-N 315.399 -0.105 0 50 DBAA CN1C(=O)CO[C@H](C(=O)N2CCO[C@H]3C[C@H]32)[C@H]1c1cccnc1 622876955 WORYTSZTSNLHCV-OSRDXIQISA-N 317.345 -0.020 0 50 DBAA Cc1nc(CCN(C)C(=O)CN2CCCC[C@@H](O)C2=O)no1 644478473 MRTSZOPFVIBZFO-LLVKDONJSA-N 310.354 -0.248 0 50 DBAA CC1CCN(S(=O)(=O)NCCc2noc(CO)n2)CC1 828840489 IQYDBQAHIHPSAX-UHFFFAOYSA-N 304.372 -0.329 0 50 DBAA CN1CC(N2C[C@H](C(=O)N3CCOCC34CCC4)CC2=O)C1 952888209 NFXVEEPDXKTOPH-GFCCVEGCSA-N 307.394 -0.070 0 50 DBAA NC(=O)c1ccc(=O)n(Cc2cc(=O)n3ccsc3n2)n1 1115949725 RMBNCUBUYDYDEI-UHFFFAOYSA-N 303.303 -0.540 0 50 DBAA O=C(CNC(=O)[C@@H]1CCC(=O)N1)Nc1ccc2nc(O)[nH]c2c1 1187519482 OBRFTBVEMZDFEA-VIFPVBQESA-N 317.305 -0.398 0 50 DBAA OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O 5131996 OJYGBLRPYBAHRT-GVUNPQSCSA-N 309.529 -0.463 0 50 DBAA CN(C)C(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1ccc(N)nc1 220685413 FBXRCVCKMQJXLV-NEPJUHHUSA-N 322.365 -0.344 0 50 DBAA Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)NCCn2cncn2)n1 223457658 HZAKMGHPCQCOSQ-VIFPVBQESA-N 308.367 -0.033 0 50 DBAA O=C1CNCCN1CC(=O)N1CC[C@@H](CN2CCCCC2)C1 238084681 QFZAYXVCQHOANX-AWEZNQCLSA-N 308.426 -0.247 0 50 DBAA COCCN1CC(=O)N([C@H]2CCN(c3ccn(C)n3)C2=O)C1=O 348904346 AYOQLOBXRSDDIQ-JTQLQIEISA-N 321.337 -0.564 0 50 DBAA C[C@H]1CCOCCN1Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 374984032 WJPRUQDJBFVFPT-VIFPVBQESA-N 307.354 -0.429 0 50 DBAA Cc1c[nH]nc1CN1CC(N2C[C@H](C(=O)N(C)C)CC2=O)C1 685941349 VPVLWKSYUVQYSM-LLVKDONJSA-N 305.382 -0.161 0 50 DBAA O=C(Cn1cnnn1)N[C@H]1C[C@@H](CNC(=O)c2cscn2)C1 978640848 DHQAENBXLXXAQC-DTORHVGOSA-N 321.366 -0.546 0 50 DBAA CCn1ncc(C(=O)NC)c1NC(=O)CCn1nnnc1C 2100555550 WJZUIHOEVNZOST-UHFFFAOYSA-N 306.330 -0.414 0 50 DBAA C[C@]1(O)CC2(CCN(c3n[nH]c(=N)s3)CC2)OC[C@@H]1O 2356146071 QBXHTVSGXJZDAO-KWQFWETISA-N 300.384 -0.178 0 50 DBAA Cn1c(C(=O)NCc2cccc3ncnn23)cc(=O)n(C)c1=O 2356162401 JIMCWPVZKRSYEV-UHFFFAOYSA-N 314.305 -0.943 0 50 DBAA CNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc2c1OCO2 65426712 SBMGXIDMFVJNPZ-LLVKDONJSA-N 305.334 -0.148 0 50 DBAA CN1CC[C@H]2OCCN(S(=O)(=O)c3ccnn3C)[C@@H]2C1 285067084 OMEBSTGVEAUZTP-GHMZBOCLSA-N 300.384 -0.486 0 50 DBAA CC[C@H](C(=O)NCc1nc(C(=O)NC)no1)N1CCOCC1 299776736 CGWPUFCPJIQKGV-SECBINFHSA-N 311.342 -0.844 0 50 DBAA CN1CC(=O)N2CCN(C(=O)CCc3cccn3C)C[C@@H]2C1=O 426602456 KYTKDHBIHBFIRW-CYBMUJFWSA-N 318.377 -0.531 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)NCC2(N(C)C)CC2)cn1C 583651263 IBTHKWFNJAUHSM-UHFFFAOYSA-N 314.411 -0.243 0 50 DBAA COCCn1ccc(NC(=O)CN2CCCC[C@@H](O)C2=O)n1 644341767 CTESSMLUJDKOCW-LLVKDONJSA-N 310.354 -0.159 0 50 DBAA Cc1ncncc1C(=O)N1CCN([C@]2(C(=O)O)CCOC2)CC1 886096592 FJZCVKRCZFQFQL-OAHLLOKOSA-N 320.349 -0.213 0 50 DBAA NC(=O)N1CCC[C@@H](C(=O)N2CCOC3(CCNCC3)C2)C1 1506398841 GAWBSWNMLKYTHS-GFCCVEGCSA-N 310.398 -0.242 0 50 DBAA CC(C)Cc1cc(C(=O)NC[C@@H]2CN(C)C(=O)CO2)nc(N)n1 1506429260 RWFRLOXEUKFPKR-LLVKDONJSA-N 321.381 -0.156 0 50 DBAA N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1NC(=O)c1nc2ccccc2[nH]c1=O 1565528773 NIVSTWBVLSXZSU-RINBACNTSA-N 300.318 -0.233 0 50 DBAA Cc1nc2c(C(=O)NCCN=c3nc[nH]n3C)ccnc2n1C 2100541132 WYBQXCFQSJVSGO-UHFFFAOYSA-N 314.353 -0.331 0 50 DBAA Cn1[nH]c(C(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)nc1=O 2356140227 ZOPUVYUNECBJAO-GHMZBOCLSA-N 303.322 -0.509 0 50 DBAA NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 35889324 XORVFOVTWCOMAZ-UHFFFAOYSA-N 301.343 -0.383 0 50 DBAA Cc1nonc1CC(=O)N1CCC2(CC1)C(=O)NCCCN2C 67643363 CKFSXOXIEISXNP-UHFFFAOYSA-N 321.381 -0.267 0 50 DBAA O=C1CCN(C(=O)c2cc(CN3CCC(O)CC3)on2)CCN1 71315712 OSPJXVHZWDLJBX-UHFFFAOYSA-N 322.365 -0.407 0 50 DBAA Cn1ncc(N2CC[C@@H](CNC(=O)c3c[nH]c(=O)[nH]3)C2)cc1=O 72124158 ZSMQFGNNJUNNHA-VIFPVBQESA-N 318.337 -0.947 0 50 DBAA CN(C)Cc1nnc([C@H]2CCCN(C(=O)CNC(N)=O)C2)n1C 72426851 KFBVHSPSYCJSAT-JTQLQIEISA-N 323.401 -0.749 0 50 DBAA COC(=O)c1cn(CCS(N)(=O)=O)cc2c(O)nnc1-2 409415611 SPHUQJLCZLVPKJ-UHFFFAOYSA-N 300.296 -0.836 0 50 DBAA Cc1cc(C(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)no1 1704343678 XYJSZLDUHIBBDV-GXSJLCMTSA-N 317.367 -0.381 0 50 DBAA O=C(c1ccccc1-c1nn[nH]n1)N1C[C@@H]2[C@@H](C1)C2(CO)CO 1857699641 XIBQEFVRBBHFOI-VXGBXAGGSA-N 315.333 -0.461 0 50 DBAA COC(=O)/C=C/CNC(=O)[C@@H]1C[C@H](O)CN1c1ccncn1 1875272969 NCXTXIJIRGAMBU-ZNRGBCAMSA-N 306.322 -0.738 0 50 DBAA COC(=O)C[C@H]1C[C@H](NS(=O)(=O)c2cn[nH]c2)CCO1 1875335127 SUGPHHZJKBIZDP-RKDXNWHRSA-N 303.340 -0.201 0 50 DBAA O=C(NCc1nnnn1-c1ccccc1)c1cn2c(n1)CNCC2 72140081 HOALQIAIWVLELK-UHFFFAOYSA-N 324.348 -0.108 0 50 DBAA CN1CC[C@H]2CN(C(=O)c3ccc(=O)n(C)n3)C[C@@]2(C(=O)O)C1 91769645 OUIFJYVGLKVABR-BONVTDFDSA-N 320.349 -0.741 0 50 DBAA COc1ccnc(C(=O)N2CCN(CCCO)C[C@H](O)C2)c1 97553235 KBHFOYDQOFUIGB-LBPRGKRZSA-N 309.366 -0.409 0 50 DBAA CCN1CC[C@H]2[C@H](C1)OCCN2C(=O)CN(C)S(C)(=O)=O 252483426 FBMRPWGSMRQBBV-RYUDHWBXSA-N 319.427 -0.801 0 50 DBAA Cc1ccn(C[C@@](C)(O)C(=O)N2CC(n3cncn3)C2)c(=O)c1 364814109 QZXRRASVTHTNOT-OAHLLOKOSA-N 317.349 -0.417 0 50 DBAA O=C(NC[C@@H]1CCCO1)N1CCN(CCn2cncn2)CC1 426575107 YBPJEGXTTXPWQS-ZDUSSCGKSA-N 308.386 -0.216 0 50 DBAA CC(C)CN1CCN(C(=O)Cn2cccnc2=O)C[C@H]1CCO 584892450 UDLQCYQHIUSOFU-CQSZACIVSA-N 322.409 -0.206 0 50 DBAA CC(C)[C@H]1CN(S(=O)(=O)C[C@@H]2CNCCO2)CCN1C 631989249 PXZAUBCYHQPWRK-QWHCGFSZSA-N 305.444 -0.423 0 50 DBAA Cc1cc(NC(=O)CN[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)no1 643963508 YNPKMVLAHZRFDZ-XQQFMLRXSA-N 308.382 0.499 0 50 DBAA COc1cccc(OC)c1C(=O)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1875243699 SYYNOFLEXZWIMK-HFOBELJZSA-N 309.318 -0.039 0 50 DBAA CCN1C[C@H](C(=O)N2CCN(Cc3nccn3C)CC2)CC1=O 91595854 IFLYUVQRTQNIEK-CYBMUJFWSA-N 319.409 -0.067 0 50 DBAA CN(C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)[C@@H]1CCNC1 179056640 AZQQFCFEAXEYCK-SNVBAGLBSA-N 317.349 -0.934 0 50 DBAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 245225879 XLMQIFNHFQBSND-XLWJZTARSA-N 311.334 -0.682 0 50 DBAA Cc1nc(S(=O)(=O)N[C@@H](C(=O)O)c2ccnn2C)cn1C 402512343 HBNCBOBWTNOQNO-SNVBAGLBSA-N 313.339 -0.434 0 50 DBAA CNS(=O)(=O)N1CCN(C(=O)C[C@H]2CCCCO2)CC1 407996952 LZAZLAYSGSJLEX-LLVKDONJSA-N 305.400 -0.446 0 50 DBAA COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@H]1[C@H](C)C1(F)F 408357137 VGTBZLPMEJIBAE-BIIVOSGPSA-N 311.306 -0.314 0 50 DBAA C[C@H]1Cc2cc(C3=NN[C@@]4(O)NC(=O)NC(=O)C4=C3)ccc2O1 670420181 VNHMMXWMSZTTIC-ZIDLFYJRSA-N 314.301 -0.271 0 50 DBAA CS(=O)(=O)NC1CCN(C(=O)C2(C(=O)O)CCC2)CC1 705574098 XTAYILGVSCXUIU-UHFFFAOYSA-N 304.368 -0.219 0 50 DBAA CS(=O)(=O)N1CCC[C@H]1C(=O)N1CC[C@](F)(C(=O)O)C1 767213197 CXOZLHTUVNQIMT-GZMMTYOYSA-N 308.331 -0.564 0 50 DBAA Cc1cc(NC[C@@H]2CN(C)C(=O)CO2)nc(N2CCOCC2)n1 885938932 IQYWOPRVYTYFRB-GFCCVEGCSA-N 321.381 -0.109 0 50 DBAA Cc1ccc(O)c(CN2CCN([C@]3(C(N)=O)CCOC3)CC2)n1 886026750 WHFOODLIUYENEK-MRXNPFEDSA-N 320.393 -0.142 0 50 DBAA CN1CCN2CCN(C(=O)Cc3ccc(O)cc3)C[C@H]2C1=O 65529109 YDGILPLQQKOGRO-AWEZNQCLSA-N 303.362 -0.081 0 50 DBAA CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1ccc(OC)nc1OC 67743425 JSWRUKDJMHQELU-ONGXEEELSA-N 322.365 -0.223 0 50 DBAA CCc1n[nH]c2c1CN(C(=O)CC[C@H]1NC(=O)NC1=O)CC2 91620762 UWBIYYXOLZMWHG-LLVKDONJSA-N 305.338 -0.155 0 50 DBAA O=S(=O)([C@@H]1CCN(CC2(CO)COC2)C1)N1CCCC1 135690413 VWAPIAOGKPJTNG-GFCCVEGCSA-N 304.412 -0.505 0 50 DBAA CCN(C(=O)c1cc(C)nc(NC)n1)[C@@H]1CCS(=O)(=O)C1 330637304 AECOZSUMAYPBRG-SNVBAGLBSA-N 312.395 0.476 0 50 DBAA CNC(=O)C[C@@]1(O)CCCN(C(=O)CNCC(F)(F)F)C1 644037566 OCVMTKCWZIHZKS-NSHDSACASA-N 311.304 -0.372 0 50 DBAA Cc1cc(CNS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccn1 825281204 JQGCCWAVFSDCFO-LLVKDONJSA-N 304.393 -0.003 0 50 DBAA O=C(Cn1ccnn1)N1CC[C@H](Nc2ncccn2)[C@@H](O)C1 1565511561 CZQYQNNHTYOVJH-QWRGUYRKSA-N 303.326 -0.858 0 50 DBAA CO[C@H]1CCC[C@H]1S(=O)(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1 1875362915 YTZGTDXOSTWRIJ-WISYIIOYSA-N 316.383 -0.607 0 50 DBAA CNC(=O)C[C@@H]1CN(c2nc(C)cc(-n3cccn3)n2)C[C@H]1O 1875398391 OCUXVQQJFJEPDE-VXGBXAGGSA-N 316.365 -0.096 0 50 DBAA CC(=O)Nc1nnc(S(=O)(=O)N2CCN(C)CC2)s1 36182568 BJSMRJGXBXGXHY-UHFFFAOYSA-N 305.385 -0.567 0 50 DBAA NCCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(=O)[nH]c1)CC2 91444754 CAUPUTQWHVHYKD-OLZOCXBDSA-N 321.377 -0.294 0 50 DBAA Cc1n[nH]c(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c1Cl 97653941 NTRFQUWVKGIWJM-SNVBAGLBSA-N 311.773 -0.144 0 50 DBAA CCN(Cc1nnnn1CC1CCOCC1)[C@@H]1CCNC1=O 333365259 YAFOBGFVTRCDKH-GFCCVEGCSA-N 308.386 -0.190 0 50 DBAA COCCN1C(=O)N[C@H]2CN(S(=O)(=O)NC(C)C)CC[C@H]21 343186648 GAXSCISJIHKHOO-WDEREUQCSA-N 320.415 -0.656 0 50 DBAA CN1C[C@@H](C(=O)NN2CC(=O)N(C)C2=O)c2ccccc2C1=O 369488919 AVZIIVMDQZIMHV-LLVKDONJSA-N 316.317 -0.219 0 50 DBAA Cc1cc2c(N3CCO[C@H](CN(C)CC(N)=O)C3)nccn2n1 374536110 IDEBHLBOKYVXNA-GFCCVEGCSA-N 318.381 -0.340 0 50 DBAA CN1C[C@]2(CCN(C(=O)c3cn4cccnc4n3)C2)OCC1=O 584898214 RSGBPWWIBUXJTL-HNNXBMFYSA-N 315.333 -0.197 0 50 DBAA Cc1c[nH]nc1CN1CC(N2C[C@@H](C(=O)N(C)C)CC2=O)C1 685941355 VPVLWKSYUVQYSM-NSHDSACASA-N 305.382 -0.161 0 50 DBAA O=S(=O)(c1cccnc1)N1C[C@H](O)[C@@H](N2CCOCC2)C1 828896804 UEEUWNLOJLUJTI-STQMWFEESA-N 313.379 -0.852 0 50 DBAA O=C(O[C@@H]1CCOC1)N1CCO[C@@H](CN2CCOCC2)C1 952877674 SXQDHSNQTJBEIB-OLZOCXBDSA-N 300.355 -0.055 0 50 DBAA CN1C[C@@]2(C)CN(C(=O)c3cnn(CCO)c3N)C[C@@]2(C)C1 1875394996 FXSLPYCZJUHJGX-GASCZTMLSA-N 307.398 -0.129 0 50 DBAA CC(=O)N[C@@H]1[C@H](Sc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O 239046428 FRBANKZKTRTKBB-ITGHMWBKSA-N 313.375 -0.278 0 50 DBAA CN1CC(=O)N(CC(=O)N[C@H]2CCN(c3ccn(C)n3)C2)C1=O 375819014 XQRQRBFJUKPDPO-JTQLQIEISA-N 320.353 -0.991 0 50 DBAA CN(CCN(C)C1CC1)C(=O)[C@@H]1CCCN(S(N)(=O)=O)C1 408518065 SQLXTLYQBNYKDF-LLVKDONJSA-N 318.443 -0.546 0 50 DBAA CN1CCN(CC(=O)NCc2nc(-c3ncccn3)no2)C1=O 426651439 XHDJVBGFVCJTEY-UHFFFAOYSA-N 317.309 -0.490 0 50 DBAA COC(=O)[C@@H]1N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)NC(=O)[C@H]12 526056041 GQXJJGFZRBRIPA-WRWGMCAJSA-N 304.302 -0.230 0 50 DBAA CCCn1[nH]cc/c1=N\C(=O)CN1CC[C@@](C)(NCC(=O)O)C1 583622881 AKFPVMYLZCAQJR-GYZOOYGHSA-N 323.397 -0.208 0 50 DBAA CN(C1CC1)S(=O)(=O)N1Cc2[nH]cnc2C[C@@H]1C(=O)O 681588510 HRUAMBJLBBRWSF-SNVBAGLBSA-N 300.340 -0.440 0 50 DBAA Cc1nncn1CCN1CCC2(CC1)N=C(N(C)C)NC2=O 823652415 XKRPVSWVWSIMEC-UHFFFAOYSA-N 305.386 -0.531 0 50 DBAA CS(=O)(=O)N1CC(CS(=O)(=O)N2CC[C@H](C3CC3)C2)C1 907078978 KNIDLWTVDCOTKF-LBPRGKRZSA-N 322.452 -0.061 0 50 DBAA Cn1[nH]c(C(=O)NC[C@H]2CCCN(c3ncccn3)C2)nc1=O 1940193414 AATNPOANMPQJLO-SNVBAGLBSA-N 317.353 -0.455 0 50 DBAA O=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1CCOC[C@@H](O)C1 77421956 MMKLURONUYROCW-LBPRGKRZSA-N 303.318 -0.001 0 50 DBAA N[C@@H]1CCC[C@@H](C(=O)N2CCC[C@H](N3CCNCC3=O)C2)C1 186682722 FSVONXIPHSZKQU-MCIONIFRSA-N 308.426 -0.073 0 50 DBAA NC(=O)[C@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]4[C@H]1n1c(=O)n(-c4ccccc4)c(=O)n1[C@H]5[C@H]32 247705970 DPTXGBFLRIRMFQ-BPMRKIIDSA-N 322.324 -0.496 0 50 DBAA O=C(CN1CCOCC1)N1CCCN(c2ncccn2)CC1 252495404 OPVUNGPIRYDYCC-UHFFFAOYSA-N 305.382 -0.153 0 50 DBAA COc1cc(=O)n2c(c1C(=O)NCCCN(C)C)CCNCC2 299763902 YTVIVHQYKOMVBX-UHFFFAOYSA-N 322.409 -0.316 0 50 DBAA C[C@H](Oc1cccnc1)C(=O)N1C[C@@H](O)[C@H](N(C)CC(=O)O)C1 328605631 OGZAOGHERANXPK-CYZMBNFOSA-N 323.349 -0.563 0 50 DBAA O=C(CCC(=O)N1CCC[C@H](OCCO)C1)N1CCOCC1 331252632 UQFXHYSDPKIPDT-ZDUSSCGKSA-N 314.382 -0.375 0 50 DBAA CN1C[C@@H](NC(=O)CN2C(=O)CNC2=O)CC[C@@H]1C(F)(F)F 583618364 PZDKRHOJEUHMOI-JGVFFNPUSA-N 322.287 -0.321 0 50 DBAA O=C(N=c1ccn(CCCn2ccnc2)[nH]1)[C@H]1C[C@H](O)CCN1 2325800861 JVSPJVJEEAETKF-CHWSQXEVSA-N 318.381 -0.357 0 50 DBAA CCS(=O)(=O)N1CCN(C(=O)CCN2CCCCO2)CC1 55369908 VPOZNQSUVURSRE-UHFFFAOYSA-N 319.427 -0.102 0 50 DBAA Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCC[C@@](O)(CO)C1 72156787 WQAHCVBXSDEAEV-HNNXBMFYSA-N 309.366 -0.335 0 50 DBAA Nc1nc(CCC(=O)N2CC[C@]3(CC(=O)NC3=O)C2)cs1 77286988 ZJMXUOONZYCLDM-ZDUSSCGKSA-N 308.363 -0.077 0 50 DBAA NC(=O)CNC(=O)[C@@H]1CCC(=O)N(CCc2ccccn2)C1 91663935 WNAANGVACATFLC-LLVKDONJSA-N 304.350 -0.536 0 50 DBAA O=C(c1nc(=O)[nH][nH]1)N1CCN(CCOc2ccccc2)CC1 126468031 STEPPXZKCGISGE-UHFFFAOYSA-N 317.349 -0.065 0 50 DBAA NC(=O)NCC(=O)N[C@H](c1ccccc1)c1nnc(N)s1 219268056 WOXZODBBMVKPFC-SECBINFHSA-N 306.351 -0.006 0 50 DBAA Cn1nc2c(c1C(=O)NCc1nc(C(N)=O)no1)CCCC2 584886267 MGDFPDNOGUDRMD-UHFFFAOYSA-N 304.310 -0.289 0 50 DBAA O=S(=O)(CCOc1ccccc1)N[C@H]1CCNC[C@@H]1O 1565511497 QDTYARSNYDIXDX-STQMWFEESA-N 300.380 -0.292 0 50 DBAA CC[C@@H](C)[C@@H](C(=O)NCCS(=O)(=O)N(C)C)n1cnnn1 1615152240 VGDZWYHOHWTCMV-ZJUUUORDSA-N 318.403 -0.732 0 50 DBAA COC1CN(S(=O)(=O)N2CCS[C@H]3COCC[C@H]32)C1 2325725595 VGQVYUKBZXVKSE-MNOVXSKESA-N 308.425 -0.232 0 50 DBAA O=C(C1CCOCC1)N1CCN(Cc2c[nH]cn2)C[C@H](O)C1 97636593 GIMJNNYOHHUJJW-AWEZNQCLSA-N 308.382 -0.159 0 50 DBAA Cc1noc(C2CN(C(=O)[C@H]3CC(=O)N(CCN(C)C)C3)C2)n1 370064608 WDYSULHJGNVFBO-NSHDSACASA-N 321.381 -0.286 0 50 DBAA CS(=O)(=O)N1CCC(CNC(=O)N2CCOCC2)CC1 407981058 QOFRBVGTRWFPQZ-UHFFFAOYSA-N 305.400 -0.300 0 50 DBAA Cc1nnnn1-c1ccc(CC(=O)NCCc2cnn[nH]2)cc1 426652112 VCFQPEMCZHIZJU-UHFFFAOYSA-N 312.337 -0.010 0 50 DBAA Cn1cnn(CC(=O)N2CCNC[C@H]2c2ccncc2)c1=O 570794263 GNWOMAYVUJTAQZ-LBPRGKRZSA-N 302.338 -0.850 0 50 DBAA NC(=O)C1(NC(=O)[C@H]2CCC(=O)NC(=O)N2)CCCCCC1 584895245 BPBFCMPZYOOXFS-SECBINFHSA-N 310.354 -0.331 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CC(C)=NO2)cn1 585087860 YAAMAXYWIIAFDV-SNVBAGLBSA-N 312.351 -0.116 0 50 DBAA CN1CCN(S(=O)(=O)c2cc(C(N)=O)cs2)CC1=O 670461347 GRYGNWMOFKGGNW-UHFFFAOYSA-N 303.365 -0.690 0 50 DBAA CC(C)CN1CCN(C(=O)CCS(C)(=O)=O)C[C@H]1CCO 952984490 UWAMSELAZMMFJI-CYBMUJFWSA-N 320.455 -0.028 0 50 DBAA CN1C[C@@H](O)C[C@@]1(C)C(=O)N[C@H]1CCN(c2ccncn2)C1 1875405362 DXYULIVIPDMZTB-HUBLWGQQSA-N 305.382 -0.373 0 50 DBAA Cn1nccc1CNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 2808136 GIOHZNJVWCAFDL-JTQLQIEISA-N 300.384 -0.292 0 50 DBAA C[C@@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O 14744039 JSMPQQLUSXCKOI-WCQYABFASA-N 316.361 -0.073 0 50 DBAA Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCCS(N)(=O)=O)C2 72153391 IWGBCSZCPOQTSI-UHFFFAOYSA-N 314.367 -0.968 0 50 DBAA Nc1nc2c(c(NCCN3CCC(CO)CC3)n1)CCNCC2 72436507 WMKOEICQALNEHT-UHFFFAOYSA-N 320.441 -0.137 0 50 DBAA CN1CC[C@@H](NC(=O)CN2CCN(c3ccccn3)CC2)C1=O 174212405 BXUNCMJQRGSOFW-CYBMUJFWSA-N 317.393 -0.450 0 50 DBAA Cn1c(=O)[nH]c2ccc(C(=O)N3CCOC[C@@H]3C(=O)O)cc21 262743118 HDQUZEDDFAXTLG-LLVKDONJSA-N 305.290 -0.208 0 50 DBAA CS(=O)(=O)NCC(=O)NCc1ccc(-c2ncon2)cc1 670433760 BFCABPXTGFNFEZ-UHFFFAOYSA-N 310.335 -0.098 0 50 DBAA Cc1nccn1C[C@@H]1CCCN1C(=O)CN1CCNC(=O)C1 828311901 AMXUPIBVOJRTPG-ZDUSSCGKSA-N 305.382 -0.386 0 50 DBAA CN(C)C(=O)CO[C@H]1COCC[C@@H]1NC(=O)c1ncccc1O 1565530615 RXPXYLXXKPKQLX-JQWIXIFHSA-N 323.349 -0.221 0 50 DBAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cccnc2)C[C@@H]1O 1615734036 BSWHKIXXDWERNU-NEPJUHHUSA-N 313.379 -0.594 0 50 DBAA CCNc1ccnc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)n1 65435045 MJXHDFUCBZFEQX-STQMWFEESA-N 306.414 -0.295 0 50 DBAA Cc1ccnn1CC(=O)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 91270575 LEQXODIDMGGAGK-HUUCEWRRSA-N 322.409 -0.409 0 50 DBAA CC(C)[C@H]1CN(C)CCN1C(=O)NCC(=O)N1CCOCC1 181849223 FQNZRYGVOFZCPB-CYBMUJFWSA-N 312.414 -0.173 0 50 DBAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCC[C@H](c2ncn[nH]2)C1 215098080 JBJFESBGRWSZGW-VIFPVBQESA-N 318.337 -0.562 0 50 DBAA O=C1CN(CC(=O)N[C@@H]2CCCN(c3ncccn3)C2)C(=O)N1 222357431 UBEDSLKCJWYXAF-SNVBAGLBSA-N 318.337 -0.887 0 50 DBAA CCS(=O)(=O)N1CC(CNC(=O)NCCC2(O)CCC2)C1 252510494 ZMBFRUYKXSKYFK-UHFFFAOYSA-N 319.427 -0.128 0 50 DBAA CN(Cc1ccc(CN2CC[C@@H](N)[C@H](O)C2)o1)S(C)(=O)=O 426690322 POGZZFPPMHCUKP-CHWSQXEVSA-N 317.411 -0.435 0 50 DBAA CC(=O)N1CCO[C@H](C(=O)N2CCN(c3n[nH]c(C)n3)CC2)C1 823790992 UYCZSQOEMSPGHS-LBPRGKRZSA-N 322.369 -0.991 0 50 DBAA Cn1cncc1CN(CCO)C(=O)CSc1nncn1C 1704326369 APAIZPKCOOCMMB-UHFFFAOYSA-N 310.383 -0.338 0 50 DBAA C[C@@H]1CN(C)C[C@H](C(=O)N2CCc3c(O)nc(O)nc3C2)O1 1875306866 DVMCAQZURFVTGD-LDYMZIIASA-N 308.338 -0.508 0 50 DBAA Cc1nonc1N1CCN(C(=O)[C@@H]2CN(C)CC[C@H]2O)CC1 2100483067 PKFPVTPEABWESO-VXGBXAGGSA-N 309.370 -0.661 0 50 DBAA Cn1c(=O)c2c(nc(N3CCCC3)n2CC(=O)O)n(C)c1=O 11693971 PRNFCFZXXGCJRW-UHFFFAOYSA-N 307.310 -0.882 0 50 DBAA Cc1cn(CC(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c(=O)[nH]c1=O 91518599 XBMXAPKNHRCLJQ-WDEREUQCSA-N 321.333 -0.586 0 50 DBAA COc1ccc(CNC(C)=O)cc1S(=O)(=O)NCC(=O)O 261801261 FJHMGJVPDPLDHE-UHFFFAOYSA-N 316.335 -0.306 0 50 DBAA CC(C)[C@H](C(=O)O)N1CC[C@H](NC(=O)c2cn(C)cn2)C1=O 343989045 PHKAFOCLQZWXFQ-GXSJLCMTSA-N 308.338 -0.140 0 50 DBAA CS(=O)(=O)CCCS(=O)(=O)N1CCC[C@H](C(=O)O)C1 355301368 BRNDABBEORXGLN-VIFPVBQESA-N 313.397 -0.453 0 50 DBAA C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)C(C)(C)S(C)(=O)=O)CC1=O 408248800 XAGHINQSWKXMSS-UTLUCORTSA-N 302.396 -0.065 0 50 DBAA CCn1cc(S(=O)(=O)N2C[C@H](O)[C@@H](N(C)C)C2)c(C)n1 823592517 MZGSSCRXZZTKQM-QWRGUYRKSA-N 302.400 -0.493 0 50 DBAA CCCC[C@@H]1C(=O)N(C)CCN1C(=O)CCCS(N)(=O)=O 1506415977 BWQUEXMVNJGAQX-LLVKDONJSA-N 319.427 -0.086 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)Cn3cccnc3=O)C[C@@H]2O)on1 1704347950 IREQZPUPBSMXNN-YPMHNXCESA-N 318.333 -0.398 0 50 DBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccc2nccnc2c1 1875243179 UUKVRHWJYDYBJS-AAVRWANBSA-N 301.302 -0.113 0 50 DBAA COCCn1nnc([C@H]2CN(C(=O)Cc3cnc[nH]3)CCO2)n1 2100547335 GLFVXGVWQDLYMB-LLVKDONJSA-N 321.341 -0.815 0 50 DBAA CC(=O)N[C@H]1[C@@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 12364263 OIXDAEIOQFFRMF-MBIARJLFSA-N 309.318 -0.317 0 50 DBAA in-vitro Cc1nonc1CC(=O)N1CCN(c2cnn(C)c(=O)c2)CC1 20866756 BRORAOPZTZSUHC-UHFFFAOYSA-N 318.337 -0.637 0 50 DBAA O=C(CCc1cc2n(n1)CCNC2)NCCCn1cnnc1 72473023 VWCPAJYCGWYOMD-UHFFFAOYSA-N 303.370 -0.283 0 50 DBAA CCOCCN1CCN(C(=O)c2cnc(C)nc2)C[C@@H](O)C1 97515148 GETRYGBJACYHHE-AWEZNQCLSA-N 308.382 -0.060 0 50 DBAA NC(=O)CO[C@H]1CCOC[C@H]1NC(=O)CCCn1cccn1 219913749 LTYINKRCWIKGIQ-NEPJUHHUSA-N 310.354 -0.561 0 50 DBAA Cn1nnc(Br)c1S(=O)(=O)NC(C)(C)CN 236087328 FQVFQTOILHRWRZ-UHFFFAOYSA-N 312.193 -0.407 0 50 DBAA O=C(c1cnn2c1CCC2)N1CCC[C@H](N2CCNCC2=O)C1 583563783 ATFVBHBMIJFQKE-LBPRGKRZSA-N 317.393 -0.134 0 50 DBAA Nc1n[nH]c(CCNC(=O)N2CCC[C@@H]2Cn2cccn2)n1 584899621 FSFLOZBADLXMTK-SNVBAGLBSA-N 304.358 0.000 0 50 DBAA Cc1cc(C)n(CC(=O)N2CC[C@@]3(CN(C)C(=O)CO3)C2)n1 670457004 ZYQFLSRLSUMTBY-OAHLLOKOSA-N 306.366 -0.040 0 50 DBAA CS(=O)(=O)NCCn1nnnc1N1C[C@H]2CC=CC[C@H]2C1 1332527352 XFACUXDPEGJAIH-PHIMTYICSA-N 312.399 -0.375 0 50 DBAA COCc1nnc(N2C[C@H](C(=O)N3CC(O)C3)CC2=O)s1 1857729171 LTWIXJSLVFWRTA-SSDOTTSWSA-N 312.351 -0.760 0 50 DBAA C=CC(=O)N1C[C@H](NC(=O)C2(S(N)(=O)=O)CC2)C[C@H]1C 1875388181 PKFOQRZTIUGRTK-RKDXNWHRSA-N 301.368 -0.901 0 50 DBAA Cc1cnc2nc(C(=O)N[C@@]3(C(=O)O)C[C@@H](O)C3(C)C)nn2c1 2325849758 ZPIFCHOABMHRKJ-XLKFXECMSA-N 319.321 -0.223 0 50 DBAA CC(C)CCN1CCNC(=O)[C@@H]1CC(=O)NCc1nnn[nH]1 72129584 GUQYOHKCORAUDL-JTQLQIEISA-N 309.374 -0.948 0 50 DBAA CNC[C@H]1CCN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)C1 178996337 HQZGCEHQOKIHAE-VXGBXAGGSA-N 303.428 -0.132 0 50 DBAA Nc1nc(N2CCN(C(=O)Cc3cccnc3)CC2)cc(=O)[nH]1 218971270 JNQONZFBGURVDC-UHFFFAOYSA-N 314.349 -0.362 0 50 DBAA Cn1ccnc(NC[C@H]2CN(Cc3cc[nH]n3)CCO2)c1=O 328623929 CDXDRSVXLORVJB-LBPRGKRZSA-N 304.354 -0.184 0 50 DBAA CN1CCN(S(=O)(=O)c2ccnn2C)C[C@@H]1c1ncc[nH]1 328627798 NDAOATBBUFZMKB-SNVBAGLBSA-N 310.383 -0.179 0 50 DBAA O=C(N[C@H]1C[C@H](C(=O)O)C1)c1cnn2cc(CCO)cnc12 426584814 PHNWJURJDKUEPQ-MGCOHNPYSA-N 304.306 -0.143 0 50 DBAA NC(=O)c1nc(CNS(=O)(=O)N2CCCCCC2)no1 534646746 GBPBUCKOHIVYKF-UHFFFAOYSA-N 303.344 -0.621 0 50 DBAA COC(=O)[C@@](C)(CN=c1[nH]c(=N)[nH]c(=N)[nH]1)c1ccccc1 599068240 HEEOIARRRDDQHN-AWEZNQCLSA-N 302.338 -0.339 0 50 DBAA Cn1nc(C(=O)N[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)ccc1=O 640873086 AVEVVSBVAUAVSG-LOWVWBTDSA-N 306.366 -0.502 0 50 DBAA O=C1NC(=O)N2CCN(C(=O)c3cnn4cccnc34)C[C@H]12 1319581921 PLXHVLNJVBMMIL-SECBINFHSA-N 300.278 -0.895 0 50 DBAA Cc1nn2ncccc2c1C(=O)N1C[C@H]2[C@H](C1)C2(CO)CO 1772710380 QESCMGXSCSHOLP-QWRGUYRKSA-N 302.334 -0.289 0 50 DBAA O=S(=O)(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccc(F)cc1 1857679076 WFCTYZRKINRJGE-DDHJBXDOSA-N 303.311 -0.369 0 50 DBAA Cc1cc(C(=O)N2CCN3CCN(C)C(=O)[C@H]3C2)c(=O)[nH]c1C 67846913 MCUWFGFZWFOSOT-CYBMUJFWSA-N 318.377 -0.410 0 50 DBAA CN(C)C[C@]1(O)CCN(C(=O)c2n[nH]c3c2CN(C)CC3)C1 72149768 GYUSGYJRSBHKPZ-OAHLLOKOSA-N 307.398 -0.464 0 50 DBAA C[C@H](C1CCN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)CC1)N(C)C 77302352 DBMCXJGNSPUEFL-SNVBAGLBSA-N 308.382 -0.206 0 50 DBAA CS(=O)(=O)NCCC(=O)NCCc1nc(C(=O)O)cs1 220041246 OYMMXMHPBBPDBJ-UHFFFAOYSA-N 321.380 -0.561 0 50 DBAA CN1CC[C@H]2OCCN(C(=O)c3cnc4[nH]c(=O)[nH]c4c3)[C@H]2C1 289976224 UUEORJFKTYBFMA-NWDGAFQWSA-N 317.349 -0.204 0 50 DBAA O=C(Nc1ccc2c(n1)OCCO2)N1C[C@@H](CO)[C@H](CO)C1 626611314 VUKZJIVVZJZOCJ-UWVGGRQHSA-N 309.322 -0.083 0 50 DBAA Cc1nnc2n1C[C@H](C(=O)N1CCOCC(F)(F)C1)N(C)C2 644465707 NRRFXYBFRSQBNU-SNVBAGLBSA-N 315.324 -0.105 0 50 DBAA COc1cncnc1NC(=O)Cn1nc2n(c1=O)CCCC2 653835771 LNOLSVDUCSVSAZ-UHFFFAOYSA-N 304.310 -0.182 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2nccn2C)C[C@@H]1O 1529196423 ZRPZYJPMCVSZPS-QWRGUYRKSA-N 302.400 -0.896 0 50 DBAA CN(C)C(=O)c1cccnc1N1CC[C@]2(CNC(=O)CO2)C1 1772810482 INPFEMAJZIQUJY-HNNXBMFYSA-N 304.350 -0.121 0 50 DBAA Cc1cc(=O)n(CCC(=O)N2CCN[C@@H](c3cn[nH]c3)C2)cn1 1875284950 WTUJVJYBIZGVGX-CYBMUJFWSA-N 316.365 -0.162 0 50 DBAA CN1CC[C@H](O)[C@H](C(=O)N2CCC(c3nc(=N)[nH][nH]3)CC2)C1 2356155749 LSPKTYWRZWHWPM-MNOVXSKESA-N 308.386 -0.764 0 50 DBAA Nc1cc(C(=O)N2CCOC[C@@](O)(CN3CCCC3)C2)ccn1 77390756 AFQZZUZUPRXVBO-MRXNPFEDSA-N 320.393 -0.037 0 50 DBAA CN(CCO)C[C@@H]1CN(C(=O)Cc2cccc(O)c2)C[C@@H]1CO 91624791 JTBNUXFTCPWBDV-HUUCEWRRSA-N 322.405 -0.074 0 50 DBAA Cc1cnccc1NCCNC(=O)CC[C@H]1NC(=O)NC1=O 91807261 LEFVRPLJZFPXIK-LLVKDONJSA-N 305.338 -0.094 0 50 DBAA C[C@@H]1CNCCN1C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 124940150 KTKGPMUNSYLQMO-LLVKDONJSA-N 316.361 -0.100 0 50 DBAA CN1CC[C@H](NC(=O)CN2CCN(c3ccccn3)CC2)C1=O 174212392 BXUNCMJQRGSOFW-ZDUSSCGKSA-N 317.393 -0.450 0 50 DBAA Cc1cc(C(=O)N[C@@H]2CCOC[C@H]2OCCO)c(=O)[nH]c1C 218989234 NOOUQUCAKRLYDJ-CHWSQXEVSA-N 310.350 -0.112 0 50 DBAA Cc1cnn(CCC(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)c1 219904903 ZUGXWORNHKGCFR-NEPJUHHUSA-N 310.354 -0.643 0 50 DBAA Nc1nc(C2CC(O)C2)cc(N2CC(N3CCOCC3)C2)n1 220561848 VLALGDISSHHQAC-UHFFFAOYSA-N 305.382 -0.182 0 50 DBAA CS(=O)(=O)N1CCC[C@@H](NS(=O)(=O)c2ccco2)C1 275408543 AQCOKIVJUNBTDL-SECBINFHSA-N 308.381 -0.018 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(c2ccnc(C3CC3)n2)CCO1 275848576 WQRYOGDSGTWAIV-LBPRGKRZSA-N 305.382 -0.024 0 50 DBAA O=C(CN1CC(=O)NC1=O)NC[C@]1(O)CCc2ccccc21 370930517 BYEMHHNJRXUZCH-OAHLLOKOSA-N 303.318 -0.512 0 50 DBAA CC(C)NC(=O)C(=O)N1CCN(C(=O)CCc2cn[nH]c2)CC1 629943978 FAFNNZWAHVFUDT-UHFFFAOYSA-N 321.381 -0.462 0 50 DBAA CN(CC(=O)N1CCN(C2CCOCC2)CC1)C1CCNCC1 823666874 QNRPGPBYUNFFPY-UHFFFAOYSA-N 324.469 -0.007 0 50 DBAA CN1CCN(S(=O)(=O)N2CC[C@H](O)CC(C)(C)C2)CC1 823791232 HEHNZSAQIBHMSF-LBPRGKRZSA-N 305.444 -0.039 0 50 DBAA C[C@H](NC(=O)N1CCN(c2ncccc2C(N)=O)CC1)C(=O)O 1506398885 ZGGOKHVEIQDLFW-VIFPVBQESA-N 321.337 -0.515 0 50 DBAA Cn1ncc2ncc(C(=O)N3CC[C@@H](CS(N)(=O)=O)C3)cc21 2100543149 MYPZQZZIRKODLP-SECBINFHSA-N 323.378 -0.281 0 50 DBAA NCCn1cc(C(=O)N2CCN(CC(F)(F)F)CC2)nn1 77456074 OIZCCXUKOODHJW-UHFFFAOYSA-N 306.292 -0.443 0 50 DBAA CN1CCC(O)(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CC1 97681931 JDRQZAWEBULQSU-ZDUSSCGKSA-N 321.377 -0.639 0 50 DBAA COCCN(C)CC(=O)N1CCN(c2cnccn2)C[C@H](O)C1 97819677 ZVQWUNHMGYKFSA-ZDUSSCGKSA-N 323.397 -0.936 0 50 DBAA Cc1onc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c1CO 223310972 WWLJJWRIBDJDQF-ZJUUUORDSA-N 314.294 -0.536 0 50 DBAA CN1CCC[C@@H]1C(=O)N1CCN(Cc2ncnn2CCF)CC1 241157310 JWRKXWUSRJZFDM-CYBMUJFWSA-N 324.404 -0.014 0 50 DBAA CCn1ccnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1=O 271864364 JFNOSLLOAFVQIC-JTQLQIEISA-N 300.384 -0.267 0 50 DBAA Cn1nc(C(=O)N2CCN(C(=O)C(=O)O)CC2)c2ccccc21 396747368 PDQMLOBSUHUJHZ-UHFFFAOYSA-N 316.317 -0.058 0 50 DBAA COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1[C@@H](C)C1(F)F 408357138 VGTBZLPMEJIBAE-CSMHCCOUSA-N 311.306 -0.314 0 50 DBAA CN1C[C@]2(CCCN(C(=O)NCCCc3nn[nH]n3)C2)OC1=O 426581266 OKVOIRCHBVDDPO-ZDUSSCGKSA-N 323.357 -0.242 0 50 DBAA Cn1c(C(=O)NCCc2csc(N)n2)cc(=O)n(C)c1=O 670434402 WSTJZYAIIZSLFF-UHFFFAOYSA-N 309.351 -0.905 0 50 DBAA CCCc1ncncc1C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1OC 1565514310 LLFIXLQVZFGYKL-RYUDHWBXSA-N 313.379 -0.029 0 50 DBAA C[C@@H]1C[C@@H]1C(=O)N1CC(N(C)C(=O)C2=NN3CCCN=C3N2)C1 1875331731 AKTIFEMGJVSXAM-KOLCDFICSA-N 318.381 -0.710 0 50 DBAA Cc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)cc1 14753437 ZCFVFEUPJZKRMI-UNQGMJICSA-N 317.389 -0.067 0 50 DBAA CCN1CCN(Cc2nc(N)nc(N3CCOCC3)n2)CC1 20028171 PZQVXAHGZWEMMC-UHFFFAOYSA-N 307.402 -0.572 0 50 DBAA Cc1nnnn1CC(=O)N1CCC(N2CCC[C@H](O)C2)CC1 72432678 CSPVDOYXULTBOB-ZDUSSCGKSA-N 308.386 -0.571 0 50 DBAA C[C@@H](O)c1cc2n(n1)CCN(C(=O)CN1CCCN(C)CC1)C2 219155064 NBJUTCUTYMSRSW-CYBMUJFWSA-N 321.425 -0.084 0 50 DBAA CS(=O)(=O)N[C@H]1CCN(C(=O)[C@H]2Cc3ccccc3CN2)C1 237399367 VEZWHMNLSYDVBP-UONOGXRCSA-N 323.418 -0.149 0 50 DBAA CCCN(C(=O)c1ccn(C)c(=O)c1)[C@@H]1CC(=O)N(C)C1=O 252490027 KHPFNIZGBKUIPX-LLVKDONJSA-N 305.334 -0.005 0 50 DBAA CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(-n3cnnn3)cc2)C1 284916648 UAWAFNXOXWVRJN-QWHCGFSZSA-N 303.322 -0.116 0 50 DBAA CCN1CCN(C(=O)CN2CCOCC2)C[C@@H]1c1ncc[nH]1 328642712 YLCUQLJADXIKBQ-CYBMUJFWSA-N 307.398 -0.053 0 50 DBAA O=C([C@@H]1Nc2ccccc2S(=O)(=O)N1)N1CC(O)(C2CC2)C1 365476251 ZBAWJGZLXGVJRO-GFCCVEGCSA-N 323.374 -0.300 0 50 DBAA Cc1cnn(CC(=O)N[C@H]2COC[C@@H]2N2CCN(C)CC2)c1 534676083 XDAPEGFXVQTDLU-KBPBESRZSA-N 307.398 -0.677 0 50 DBAA CC(C)CN1CCN(C(=O)CS(C)(=O)=O)C[C@@H]1CCO 584888519 KBBSPPAMMWWVJO-LBPRGKRZSA-N 306.428 -0.418 0 50 DBAA CO[C@@H]1CN(C(=O)Cn2ccc(C)cc2=O)C[C@H]1c1cnn[nH]1 622166342 JFJHBRWGBCYDBQ-WCQYABFASA-N 317.349 -0.084 0 50 DBAA CN(C)c1ncccc1CNS(=O)(=O)N1CCOCC1 12596244 NAQWXAUSGFAGBZ-UHFFFAOYSA-N 300.384 -0.186 0 50 DBAA O=C(NCCOCCO)[C@@]12CNC[C@@H]1CN(C1CCCC1)C2 65395862 REUOQLMTAVQGET-CZUORRHYSA-N 311.426 -0.425 0 50 DBAA COCCN1CCCn2nc(CCC(=O)NCCO)cc2C1 82158187 OKILGTWOEOOWHF-UHFFFAOYSA-N 310.398 -0.224 0 50 DBAA Cn1cc(S(=O)(=O)N[C@H](CO)C[C@H](O)C(C)(C)C)cn1 252503894 VHAMUVDQRGCETG-ONGXEEELSA-N 305.400 -0.144 0 50 DBAA CCS(=O)(=O)N1CCN(C(=O)CCc2cn[nH]c2)CC1 863862643 DMNQJJHBCVRYPW-UHFFFAOYSA-N 300.384 -0.164 0 50 DBAA CNS(=O)(=O)CCNC(=O)[C@@H](O)COc1ccccc1C 952978160 KNKBCGMUZWJPMV-NSHDSACASA-N 316.379 -0.600 0 50 DBAA Cc1noc(C)c1S(=O)(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2 1875249588 GBDTWFRPLCHIDJ-ZJUUUORDSA-N 315.351 -0.573 0 50 DBAA O=c1[nH][nH]c2c1CCN(Cc1cc3n(n1)CCCNC3)CC2 72152262 ZMQKDNMIEBTTKR-UHFFFAOYSA-N 302.382 -0.006 0 50 DBAA CCCn1cc(NC(=O)NCCc2nc(N)cc(=O)[nH]2)nn1 95522081 WFBKMNBLPAUCKP-UHFFFAOYSA-N 306.330 -0.282 0 50 DBAA NC(=O)[C@H]1CN(C(=O)CN2Cc3ccccc3C2=O)CCO1 264334382 WIDWOVLQUJHVIB-GFCCVEGCSA-N 303.318 -0.645 0 50 DBAA CN1CCN(C(=O)Nc2ccc(OCC(N)=O)cc2)CC1=O 265893990 WDMVVRYNTZPRNA-UHFFFAOYSA-N 306.322 -0.143 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(Cc2ccc(CO)cc2)CCO1 281935713 DPWRTJXQGRZCTP-OAHLLOKOSA-N 307.394 -0.203 0 50 DBAA CO[C@@H]1CCC[C@H]1S(=O)(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1 632603483 YTZGTDXOSTWRIJ-DDHJBXDOSA-N 316.383 -0.607 0 50 DBAA C[C@@H]1C(=O)N2CCC[C@@H]2CN1C(=O)C1CCN(CCO)CC1 1772700854 FJLFDAOYPADNHD-TZMCWYRMSA-N 309.410 -0.088 0 50 DBAA Cn1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)n1 2356163733 OWUJIWDQBZYZIR-UHFFFAOYSA-N 302.356 -0.955 0 50 DBAA COC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)[C@H](C)O 1678284 FUONNQHEMRALBH-GWCFXTLKSA-N 324.333 -0.049 0 50 DBAA CCOC(=O)CCNC(=O)N1CCC2(CC1)NCCNC2=O 67674154 GFBPTGXMUXZHQE-UHFFFAOYSA-N 312.370 -0.797 0 50 DBAA Cc1n[nH]c(SCCNC(=O)CCNS(C)(=O)=O)n1 223676510 PCUYOUYQZCACLR-UHFFFAOYSA-N 307.401 -0.739 0 50 DBAA NC(=O)c1cccnc1N1CCN(C(=O)[C@H]2C=CCN2)CC1 299769840 RNNMLRBBCGKOKB-GFCCVEGCSA-N 301.350 -0.643 0 50 DBAA CO[C@@H]1[C@@H]2C[C@H]3[C@@H](C2)CN(C(=O)Cn2cc(C(=O)O)nn2)[C@H]31 394293522 PWAVWVHMTLMEOW-CDJGPZEFSA-N 306.322 -0.142 0 50 DBAA CS(=O)(=O)C[C@@H]1CN(C(=O)NCCn2cccn2)CCO1 893014582 RLATULQWMYENTG-NSHDSACASA-N 316.383 -0.662 0 50 DBAA Cc1cnc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)nc1N 1529155351 RISVFYOBBHFGCT-VHSXEESVSA-N 315.399 -0.944 0 50 DBAA Cc1nsnc1C(=O)N1CCN(CCn2cncn2)CC1 1775983503 MPMVASXVNXYKMA-UHFFFAOYSA-N 307.383 -0.104 0 50 DBAA CCn1nccc1C(=O)N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1 1857729243 BCNUVNQIIBOCBN-AVGNSLFASA-N 308.382 -0.143 0 50 DBAA COC(=O)/C=C/CCNC(=O)CN(C)Cc1nnc(C)n1C 1875311726 LJJNRSKELWFYAL-FNORWQNLSA-N 309.370 -0.209 0 50 DBAA C[C@@H](CNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)CC(=O)O 157930556 OBNFFSGGUPJPAC-ZJUUUORDSA-N 306.384 -0.115 0 50 DBAA NC(=O)c1csc(N2CCN(Cc3c[nH]nn3)C[C@H](O)C2)n1 225337618 ZZYKKCIJHJFDEJ-VIFPVBQESA-N 323.382 -0.957 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)o1 262704033 MABJUFYKEMNJGD-ZETCQYMHSA-N 302.308 -0.123 0 50 DBAA CC[C@@]1(C(=O)O)CCN(C(=O)c2cn(C)c(=O)n(C)c2=O)C1 1875291789 LSDBBRUVUCJUHA-CQSZACIVSA-N 309.322 -0.589 0 50 DBAA O=C(NCCc1ccccc1)C(=O)NCCN1CCOCC1 19831314 VIQFKGLSELNPMW-UHFFFAOYSA-N 305.378 -0.206 0 50 DBAA O=C1CCN(C(=O)c2cn(C[C@@H]3CCCNC3)nn2)CCN1 65373036 IKDVFWVWGPMLRE-LLVKDONJSA-N 306.370 -0.760 0 50 DBAA O=C1NC[C@@]2(CCCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)O1 72144977 WPICHYKFLQCIGN-AWEZNQCLSA-N 322.321 -0.972 0 50 DBAA Cn1c(CN2CCC(O)CC2)nnc1[C@H]1CCCN(CCO)C1 72436688 RMLBONHOKIIIFB-ZDUSSCGKSA-N 323.441 -0.057 0 50 DBAA Cn1ncc(N2CC[C@H](CNC(=O)c3cc(N)[nH]n3)C2)cc1=O 77534754 KJICCPNURZXFNW-SECBINFHSA-N 317.353 -0.658 0 50 DBAA CC(=O)c1cn(CC(=O)N2CCNC(=O)[C@@H]2CC(C)C)nn1 331332962 PFOVGZMAFBMORC-LBPRGKRZSA-N 307.354 -0.146 0 50 DBAA CN1CCN(CC(=O)NCc2nc(C(F)(F)F)n[nH]2)C1=O 426717009 QUUJNRNZTGHPHR-UHFFFAOYSA-N 306.248 -0.193 0 50 DBAA C[C@@H]1[C@@H](C)N(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)N1C 585125077 FUVQZLHBGOJBTP-OPRDCNLKSA-N 305.400 -0.656 0 50 DBAA CC[C@@H]1[C@@H](C(=O)N[C@H]2CS(=O)(=O)C[C@H]2OC)CCN1C 630083313 OLOOQADTVXEVOW-NNYUYHANSA-N 304.412 -0.355 0 50 DBAA Cc1c(S(=O)(=O)N2CCN(C)[C@@H](CCO)C2)cnn1C 670469136 CBZVQYLMCVXQCH-NSHDSACASA-N 302.400 -0.584 0 50 DBAA O=C(NC[C@@]1(CO)COCCN1)c1ccc(-c2cn[nH]c2)cn1 1363529230 UISRHZCOOKXUAZ-OAHLLOKOSA-N 317.349 -0.448 0 50 DBAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2ccoc2)C[C@@H]1O 1616077693 HKOIBRTUHWRFFX-MNOVXSKESA-N 302.352 -0.396 0 50 DBAA CN(Cc1ccnn1C)c1ncnc2c1ncn2C[C@H](O)CO 1875269225 NULQMNPTAOVUKL-NSHDSACASA-N 317.353 -0.451 0 50 DBAA COC(=O)c1ccccc1S(=O)(=O)N1C[C@@H]2CNC(=O)[C@@H]2C1 2356139584 SYVGLZBDLSGVMP-GXSJLCMTSA-N 324.358 -0.160 0 50 DBAA NC(=O)CSc1nnc(NC(=O)CCn2cnnn2)s1 12360730 GOBIJVVJLKBXFE-UHFFFAOYSA-N 314.356 -0.869 0 50 DBAA CC[S@@](=O)CCC(=O)N1CCN2CCN(C)C(=O)[C@@H]2C1 65406245 HEOGVRGTTOXMGS-YBTHPKLGSA-N 301.412 -0.870 0 50 DBAA NS(=O)(=O)CCCC(=O)N1CCO[C@@H](C(F)(F)F)C1 71746351 HCDPTECIZNFOSB-SSDOTTSWSA-N 304.290 -0.155 0 50 DBAA NC(=O)CO[C@@H]1COCC[C@H]1NC(=O)C1(Cn2cccn2)CC1 219562421 HLHKDNBDBXIDQJ-VXGBXAGGSA-N 322.365 -0.561 0 50 DBAA N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NC(=O)c1nc2ccccc2[nH]c1=O 223398320 NIVSTWBVLSXZSU-DRBGRCKSSA-N 300.318 -0.233 0 50 DBAA Cc1cc(C)n(-c2cncc(N3CCO[C@H](C(N)=O)C3)n2)n1 301186994 PVAULCDCESSMRZ-NSHDSACASA-N 302.338 -0.030 0 50 DBAA CCN1CCO[C@H](C(=O)NC2CCN(c3nnnn3C)CC2)C1 365694689 FIBMUPIOWHQMRV-LBPRGKRZSA-N 323.401 -0.984 0 50 DBAA COC(=O)c1cccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1 1875247917 UPZUBZSXCVKAOZ-FDYHWXHSSA-N 307.302 -0.270 0 50 DBAA Cc1ccc(-c2noc(Cc3c[nH]c(=O)n(C)c3=O)n2)nn1 95504942 GIZFWELYLBVJQD-UHFFFAOYSA-N 300.278 -0.187 0 50 DBAA CCN(CC)S(=O)(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O 168078804 ILDXCIXKRULQSC-NSHDSACASA-N 304.372 -0.753 0 50 DBAA COc1ncc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)cn1 220482596 UJTQCIJKNFQLSJ-ZJUUUORDSA-N 311.294 -0.526 0 50 DBAA Cc1nn(C)c(C)c1CN(C)C(=O)[C@H](C)NS(C)(=O)=O 221214161 ADGRWEYRYGMHGH-VIFPVBQESA-N 302.400 -0.067 0 50 DBAA COc1ncc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2NC(C)=O)cn1 223760133 AHJLAPWFWHOUNZ-WRWGMCAJSA-N 306.322 -0.493 0 50 DBAA CN(Cc1nc(=O)[nH][nH]1)C[C@@H]1C[C@H](F)CN1c1ccncn1 275551132 FBNUSKCTWLBRCL-UWVGGRQHSA-N 307.333 -0.063 0 50 DBAA CO[C@H]1CNC[C@@H]1NS(=O)(=O)c1cccc2nn(C)nc12 534577224 IKWTUFAKITWGPY-UWVGGRQHSA-N 311.367 -0.767 0 50 DBAA Cc1cnn([C@@H](C)CNC(=O)c2c[nH]nc2-n2cnnn2)c1 534581188 XRPILFWIPOVIHH-VIFPVBQESA-N 301.314 -0.119 0 50 DBAA CNS(=O)(=O)c1ccc(CN2C[C@@H](O)C[C@H]2CO)cc1 660149423 XVCOWKGTVRFELN-RYUDHWBXSA-N 300.380 -0.478 0 50 DBAA Cc1ncn(CCNC(=O)c2cc(=O)n(C)c(=O)n2C)c1C 825262182 UEGJNGGBDNTDQE-UHFFFAOYSA-N 305.338 -0.673 0 50 DBAA CN(C[C@@H](O)CN1CCCC[C@H]1CNC(=O)CCN)C1CC1 952876558 BABHPHWXDKUHNZ-LSDHHAIUSA-N 312.458 -0.239 0 50 DBAA CS(=O)(=O)NCC(=O)N[C@H]1COC[C@H]1Cc1ccncc1 1704354234 XYFYLSDIHSSOLU-NEPJUHHUSA-N 313.379 -0.696 0 50 DBAA C[C@@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C[C@@H](C)O1 537232 TZQCCBWIDXVJHM-RKDXNWHRSA-N 307.354 -0.416 0 50 DBAA biogenic CC(=O)c1ccc(OCC(=O)N2CCNC(=O)[C@@H]2CCO)cc1 19537785 RBQLQELHOMAXJY-AWEZNQCLSA-N 320.345 -0.023 0 50 DBAA OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O 21297825 HJXWZGVMHDPCRS-UUOKFMHZSA-N 321.120 -0.255 0 50 DBAA in-vitro CN1CCN2CCN(C(=O)C(=O)c3cccnc3)C[C@H]2C1=O 65373051 IIFPFMQWXJYKMA-LBPRGKRZSA-N 302.334 -0.751 0 50 DBAA CN1CCOC[C@@H](CNC(=O)CSc2nnc(N)s2)C1 214956272 MPUKJTVIZXZYSE-QMMMGPOBSA-N 317.440 -0.093 0 50 DBAA CNC(=O)c1noc(CNC(=O)CCN2CCCCCC2=O)n1 223323238 JWUVDIMJSFNQRT-UHFFFAOYSA-N 323.353 -0.162 0 50 DBAA CN(CCC(=O)NCCc1c[nH]cn1)[C@@H]1CCS(=O)(=O)C1 252490740 LAAMSBLLQIWCMJ-GFCCVEGCSA-N 314.411 -0.423 0 50 DBAA CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CC1=O 265837272 FMWGIQJLOWMQDY-UHFFFAOYSA-N 323.374 -0.565 0 50 DBAA CC[C@H](C(=O)N1C[C@@H](O)[C@H](N(C)CC(=O)O)C1)N(CC)CC 328602574 CDRQPVYFEFGTKT-JHJVBQTASA-N 315.414 -0.305 0 50 DBAA Cc1c[nH]c(C(=O)N[C@H]2CCOC[C@@H]2OCC(=O)N(C)C)n1 1565516052 ALINBKXLTDUBLG-QWRGUYRKSA-N 310.354 -0.290 0 50 DBAA CNc1ccnc(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)n1 1615738712 WQCJDXHLAHTQEW-ZJUUUORDSA-N 315.399 -0.793 0 50 DBAA Cc1oncc1C(=O)N1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1704279432 ADVKKLHNMIHIOR-ONGXEEELSA-N 317.367 -0.693 0 50 DBAA CN1CCN([C@H]2CN(c3nccnc3N(C)C)C[C@@H]2O)CC1 1704307394 YMQFALRPYSFWLT-STQMWFEESA-N 306.414 -0.661 0 50 DBAA NCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 40404781 WYIGFEKILOYHCT-JTQLQIEISA-N 316.317 -0.542 0 50 DBAA in-vitro O=C(O)Cn1nc(C2CCCC2)nc1C[C@H]1NC(=O)NC1=O 97514907 AJJYSZAETRZZDA-MRVPVSSYSA-N 307.310 -0.229 0 50 DBAA O=C(CN1CC(=O)NC1=O)NCC[C@@H]1COc2ccccc2O1 216057263 AJUULBSXIMMVNP-SNVBAGLBSA-N 319.317 -0.116 0 50 DBAA CC[C@H]1CN(C(=O)Cc2cnnn2C)C[C@@H]1N1CCOCC1 669317918 AOKIDOMCPLKBPA-JSGCOSHPSA-N 307.398 -0.073 0 50 DBAA CO[C@H]1C[C@@H](CN2CCCC2)N(CC(=O)N2CCNC(=O)C2)C1 671619136 MIJWGSBGOSJJBI-KBPBESRZSA-N 324.425 -0.870 0 50 DBAA Cn1cc(CCC(=O)N[C@H]2COC[C@@H]2N2CCOCC2)cn1 828038949 PDOIZQXUACJQPU-KBPBESRZSA-N 308.382 -0.432 0 50 DBAA Cc1ncc(C(=O)N2CC[C@](C)(NC(=O)CC(N)=O)C2)n1C 1299519017 IUXPCRXHBUHHKF-AWEZNQCLSA-N 307.354 -0.675 0 50 DBAA CN(CC(=O)N[C@H]1CCO[C@H](CO)[C@H]1O)Cc1ccncc1 1857680225 ILFDDBVMXDIZGH-GUTXKFCHSA-N 309.366 -0.860 0 50 DBAA N=c1nc(O)c2c([nH]1)CN(C(=O)[C@H]1CCc3ncnn3C1)CC2 1857732661 ZTYPFLGFXVYPTM-QMMMGPOBSA-N 315.337 -0.666 0 50 DBAA O=C(Nc1cnn2cccnc12)C(=O)N1CC(C2=NOCC2)C1 2325818740 VQCAKTJIBKPXQM-UHFFFAOYSA-N 314.305 -0.098 0 50 DBAA COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCOCC1 7881208 WEZCJOGITDKMKS-UHFFFAOYSA-N 300.336 -0.185 0 50 DBAA Cc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H](CO)C(=O)N3C2)cc1F 14750779 BDZMWUZLLGWJKK-YUTCNCBUSA-N 321.352 -0.316 0 50 DBAA C[C@@H](C(=O)N1CCC(NS(C)(=O)=O)CC1)n1ccnc1 45037893 VANOLBRUSKNZBT-JTQLQIEISA-N 300.384 -0.016 0 50 DBAA COCCN1CCC[C@](O)(CNCc2csc(N)n2)C1=O 67786338 MKDBZOPLIWNESU-ZDUSSCGKSA-N 314.411 -0.185 0 50 DBAA CC(C)(C)c1ncc(C(=O)NCCN2CCNC2=O)c(=O)[nH]1 82133747 HYCQMASJCQYYIV-UHFFFAOYSA-N 307.354 -0.178 0 50 DBAA O=C1N[C@H](C(=O)NCCc2nc(-c3cccnc3)n[nH]2)CO1 426405126 KSHCRAPJKRURFO-VIFPVBQESA-N 302.294 -0.366 0 50 DBAA NS(=O)(=O)c1nc(C(=O)NC[C@@H](O)C2CC2)n2ccccc12 952882843 KKQIZXISNGDFEO-SNVBAGLBSA-N 324.362 -0.518 0 50 DBAA Cn1cnn(CC(=O)NCc2nccc(C(F)(F)F)n2)c1=O 1615589542 DJKZDQNXERIYHY-UHFFFAOYSA-N 316.243 -0.293 0 50 DBAA NC(=O)[C@@H]1CNC(=O)CN1Cc1cn(-c2ccccc2)nn1 2325851855 LLEZOSFDENDCKO-LBPRGKRZSA-N 300.322 -0.947 0 50 DBAA C[C@@H](NC(=O)Cn1ncc(N(C)C)cc1=O)c1ccncn1 20538029 QTGZOEHYXBQXFT-SNVBAGLBSA-N 302.338 -0.023 0 50 DBAA O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1cscn1)CCN2CCO 95383416 XOJKRGGZAWYYPI-NEPJUHHUSA-N 317.436 -0.581 0 50 DBAA Cn1nccc1CCNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 216380353 UZODNABODZUFSQ-UHFFFAOYSA-N 313.317 -0.078 0 50 DBAA O=C(O)[C@@H]1CCCN(C(=O)Cn2nc3ccccn3c2=O)C1 298282636 KMUUPHKHHBOQBV-SNVBAGLBSA-N 304.306 -0.181 0 50 DBAA O=S(=O)(c1cn[nH]c1)N1CC[C@H]2[C@H](C1)OCc1cnnn12 299756638 GMNVQWZVMXKVDU-QWRGUYRKSA-N 310.339 -0.464 0 50 DBAA CN1CCN(CC[C@@H]2CCCCN2C(=O)Cn2ncnn2)CC1 299762535 XAIJEQLKBYHRDD-AWEZNQCLSA-N 321.429 -0.308 0 50 DBAA CN1CCO[C@@H]2CN(C(=O)c3ccccc3OCC(N)=O)C[C@@H]21 351741684 VYQWHCWVNSXDEB-GXTWGEPZSA-N 319.361 -0.294 0 50 DBAA CCCn1ccnc1CNS(=O)(=O)c1cnc(O)nc1O 534631102 FLVWRDBTZXAHFR-UHFFFAOYSA-N 313.339 -0.027 0 50 DBAA CS(=O)(=O)N1CCCC[C@@H]1CCNC(=O)c1cnn[nH]1 670470273 CTKXGZKBENUJFH-SECBINFHSA-N 301.372 -0.261 0 50 DBAA Cc1ccccc1[C@@H](CNC(=O)Cn1[nH]nnc1=N)N(C)C 952968294 LDSXQGNYXAUNGF-GFCCVEGCSA-N 303.370 -0.187 0 50 DBAA Cn1c(CCNC(=O)c2cc(F)cc(C(N)=O)c2)nccc1=O 1875359896 SLWSHTIMGPEZGN-UHFFFAOYSA-N 318.308 -0.009 0 50 DBAA C=CC(=O)N1CC(C(=O)N2CCCN(S(C)(=O)=O)CC2)C1 1875387374 DZNTYNXONKCRGZ-UHFFFAOYSA-N 315.395 -0.875 0 50 DBAA CS(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1 20051556 GSFAKLAYYWDFOP-UHFFFAOYSA-N 319.427 -0.894 0 50 DBAA O=C(NCCN1CCN(c2ncccn2)CC1)[C@@H]1CCOC1 66919629 ILEFQJOYTGQPSY-CYBMUJFWSA-N 305.382 -0.249 0 50 DBAA CC(C)N(C)C(=O)Cn1ncc(N2CC[C@H](CN)C2)cc1=O 72170264 FCWCYAQNDCFKBN-GFCCVEGCSA-N 307.398 -0.105 0 50 DBAA CC(=O)NCCC(=O)NC[C@@H]1CCN(c2cnn(C)c(=O)c2)C1 77300265 CBEQSYWLMRKSTM-LBPRGKRZSA-N 321.381 -0.751 0 50 DBAA Cn1ncc(N2CC[C@H](CNC(=O)CCCC(N)=O)C2)cc1=O 77487035 GAKMMBFIWBYYJC-LLVKDONJSA-N 321.381 -0.622 0 50 DBAA CN(CC(=O)O)[C@@H]1CN(C(=O)Cc2ccccc2F)C[C@H]1O 242273666 YEWPHPYTPJMADX-CHWSQXEVSA-N 310.325 -0.044 0 50 DBAA CCNC(=O)c1cccc(NC(=O)CN2C[C@@H](O)C[C@H]2CO)c1 252476798 BTCGBNNGBLUNEB-KBPBESRZSA-N 321.377 -0.198 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)N(C2CC2)C2COC2)cn1 295901370 ZVUKYKSLVCHOMY-UHFFFAOYSA-N 311.363 -0.007 0 50 DBAA CC(=O)N1CCCC[C@@H]1C(=O)N1CCN(Cc2nnc[nH]2)CC1 299802771 PITHDCIDEOIWAX-CYBMUJFWSA-N 320.397 -0.150 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C3(COC)CC3)C2)C1 685941821 HSSFXBMOEBZJGF-SNVBAGLBSA-N 309.366 -0.782 0 50 DBAA CCn1ccnc1C(=O)N1CC(N2C[C@H](C(=O)NC)CC2=O)C1 823813595 PDNVXQHHAAVVSG-SNVBAGLBSA-N 319.365 -0.678 0 50 DBAA O=C(CN1C(=O)CNC1=O)N[C@@H]1COC[C@H]1Cc1ccncc1 1704348380 TYMHFWLFFZKYLQ-VXGBXAGGSA-N 318.333 -0.693 0 50 DBAA N=c1nc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c2c([nH]1)CCCC2 1857680399 IHHRSYXRRGJRJD-FPQZTECRSA-N 320.349 -0.975 0 50 DBAA COc1ccnc(N2CCN(C(=O)c3cc(O)nn3C)CC2)n1 1875292644 OOBZVPSBHQNYMY-UHFFFAOYSA-N 318.337 -0.113 0 50 DBAA O=C(N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccccc1-n1cncn1 2100544942 BYYJWJFSENWBBQ-IGHBBLSQSA-N 316.317 -0.476 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NCc2nnc3n2CCC3)C1 55415070 LVWUUIUTNXPIBJ-SNVBAGLBSA-N 306.370 -0.962 0 50 DBAA O=C(NCCn1ccnc1)c1cn(C[C@H]2CCCNC2)nn1 65452509 NSNODQJRMWCGBV-LBPRGKRZSA-N 303.370 -0.096 0 50 DBAA COCCN1CCC[C@@](O)(CNCc2csc(N)n2)C1=O 67786342 MKDBZOPLIWNESU-CYBMUJFWSA-N 314.411 -0.185 0 50 DBAA O=C(Cn1cccnc1=O)N1CCC2(CC1)OCCC[C@H]2O 97463592 BSNHKKRZWQIEAJ-GFCCVEGCSA-N 307.350 -0.224 0 50 DBAA CS(=O)(=O)N1CCN(C(=O)N2CCCC2)C[C@@H](C(=O)O)C1 97813605 GVWMBOXLFLTLOZ-SNVBAGLBSA-N 319.383 -0.520 0 50 DBAA NC(=O)[C@H]1CCCCN1C(=O)Cn1cnc2c(c1=O)CCC2 184076507 PAFGBBYSABRJPJ-GFCCVEGCSA-N 304.350 -0.402 0 50 DBAA C[C@H](O)CN1CCN(C(=O)N[C@@H](C)Cn2cncn2)C[C@@H]1C 334009432 DPSMQXKRYUTAFJ-AVGNSLFASA-N 310.402 -0.237 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)Cc3ccon3)C2)C1 685941903 JDQALSKGHVZDNP-SECBINFHSA-N 306.322 -0.978 0 50 DBAA CS(=O)(=O)Cc1ccc(N2C[C@@H]3[C@@H](C2)C3(CO)CO)nc1 1772808261 KMAZTNDEUIVXSF-VXGBXAGGSA-N 312.391 -0.337 0 50 DBAA CO[C@H](CN1[C@@H](C)C(=O)N(C)S1(=O)=O)[C@H]1CCCOC1 2325794817 SEHFUHRBYWXDHU-GARJFASQSA-N 306.384 -0.165 0 50 DBAA O=C1CCC(C(=O)NCCn2ncc3ccccc3c2=O)=NN1 67515079 CBHQFAYBFJNLSC-UHFFFAOYSA-N 313.317 -0.221 0 50 DBAA CCC[C@H]1CN(C(=O)Cn2nccn2)C[C@@H]1NS(C)(=O)=O 91651194 RHEDYYMIIZMFMI-QWRGUYRKSA-N 315.399 -0.546 0 50 DBAA CS(=O)(=O)N1CC[C@@]2(O)CCN(c3ncccn3)C[C@H]2C1 247558700 YBFUVXQTUBADEL-AAEUAGOBSA-N 312.395 -0.301 0 50 DBAA CC(=O)N[C@@H](C)C(=O)NC1CC(N(CC(=O)O)CC2CC2)C1 351290281 PLRCPFIUUNRIRX-ALXWSUNGSA-N 311.382 -0.045 0 50 DBAA O=C(O)[C@@H](C1CC1)N1CCN(C(=O)CN2CCOCC2)CC1 635017304 SINVHGCGGRMHOH-CQSZACIVSA-N 311.382 -0.674 0 50 DBAA C[C@@H](CC(=O)N1CCS(=O)(=O)C[C@@H]1C(=O)O)n1ccnc1 653289979 FHUYPKSSGASBBN-VHSXEESVSA-N 315.351 -0.456 0 50 DBAA Cc1c(S(=O)(=O)N[C@H](C(=O)O)C2CCOCC2)cnn1C 793973532 QCZHGKUKBBMKQA-NSHDSACASA-N 317.367 -0.113 0 50 DBAA CCCn1nnnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 952850585 ZWWYCLFNXNKMSV-UHFFFAOYSA-N 307.358 -0.990 0 50 DBAA Cc1c(CN2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)cnn1C 1704335955 IZMZBNWUYREYED-JSGCOSHPSA-N 308.382 -0.054 0 50 DBAA CN1C[C@H](CN2CCN(CCn3cncn3)CC2)CCC1=O 1775982901 ZSZCGHCDKWDFRJ-CQSZACIVSA-N 306.414 -0.236 0 50 DBAA Nc1nc2c(c(=O)[nH]1)CCN(C(=O)COC[C@H]1CCCCO1)C2 71589746 NOOQXWMEBPIHQF-SNVBAGLBSA-N 322.365 -0.178 0 50 DBAA COCC(=O)N1CCC[C@@H](C(=O)NCCCn2ccnn2)C1 95369090 AEHPHHZVQYZMFZ-GFCCVEGCSA-N 309.370 -0.331 0 50 DBAA CN1C(=O)CN(S(=O)(=O)c2cn(C)c(Cl)n2)CC1=O 170603599 QXNVXBLRSROLAE-UHFFFAOYSA-N 306.731 -0.937 0 50 DBAA Cc1noc([C@@H]2CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)n1 299790483 ROSRJHCQFSNOQH-SECBINFHSA-N 319.321 -0.595 0 50 DBAA O=C(CN1CCCC[C@H](O)C1=O)N1CCOCC(F)(F)C1 644480040 GHVUCJYQWVOCRV-JTQLQIEISA-N 306.309 -0.146 0 50 DBAA O=C(O)CO[C@H]1CCOC[C@H]1NC(=O)COc1cccnc1 828034715 QNINRKVAABVHLT-NEPJUHHUSA-N 310.306 -0.165 0 50 DBAA CCNC(=O)[C@H]1CCN(Cc2cnc(N(C)CC(=O)O)nc2)C1 1506406982 HWBNJUIQOCBYMH-LBPRGKRZSA-N 321.381 -0.045 0 50 DBAA C[C@H](O)CN(CCN1CCN(C[C@@H](C)O)CC1)C[C@H](C)O 393843 CVGZYBYVLMNLGK-ILXRZTDVSA-N 303.447 -0.952 0 50 DBAA CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](OC(C)=O)[C@@H]1OC(C)=O 25628116 MJOQJPYNENPSSS-YVECIDJPSA-N 318.278 -0.299 0 50 DBAA in-vitro C[C@H](C(=O)N1CCC(NS(C)(=O)=O)CC1)n1ccnc1 45037896 VANOLBRUSKNZBT-SNVBAGLBSA-N 300.384 -0.016 0 50 DBAA C[C@H]1CCCN1S(=O)(=O)N1CCN(C(=O)CN(C)C)CC1 184902743 AWWGMTUNHWGXBV-LBPRGKRZSA-N 318.443 -0.579 0 50 DBAA NC(=O)CC[C@@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1 225536644 KFUQROLSWRWLHA-QWRGUYRKSA-N 302.396 -0.075 0 50 DBAA CS(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CCCCNC2=O)C1 247562320 ZCYADEGYOYIWKS-QWRGUYRKSA-N 317.411 -0.557 0 50 DBAA CN1CCN(C(=O)CN2CCCC2=O)C[C@@H]1c1nccn1C 276842117 YWNWOHCUVJMSRB-GFCCVEGCSA-N 305.382 -0.142 0 50 DBAA Cc1nnnn1CCCN1CC[C@H]2[C@H](C1)OCc1cnnn12 299802121 XNASVLZNOMATBI-STQMWFEESA-N 304.358 -0.191 0 50 DBAA CN(C)S(=O)(=O)CCN[C@@H]1CCC[C@@H]1N1CC[C@H](O)C1 643960513 XXMAPKDATOFOJO-XQQFMLRXSA-N 305.444 -0.545 0 50 DBAA Cc1nc(CN2CCN(CC(=O)Nc3cnccn3)CC2)n[nH]1 660125046 WVANTSYZOIXCBX-UHFFFAOYSA-N 316.369 -0.341 0 50 DBAA CC(=O)c1c(C)nn(CC(=O)N2CCS(=O)(=O)CC2)c1C 827968455 OSUMRCMMSCJXIH-UHFFFAOYSA-N 313.379 -0.040 0 50 DBAA CC(C)c1cc(C(=O)NCCc2nnc(O)n2C)nc(N)n1 1506397956 QDHMWNCZRRROJR-UHFFFAOYSA-N 305.342 -0.011 0 50 DBAA NC(=O)CO[C@H]1COCC[C@@H]1NC(=O)C1(Cn2cccn2)CC1 1565510897 HLHKDNBDBXIDQJ-RYUDHWBXSA-N 322.365 -0.561 0 50 DBAA O=S(=O)(NCC1CC1)c1ccc(N2C[C@H]3C[C@@]3(CO)C2)nn1 1615045822 FQDWLHXCLOLHLO-RISCZKNCSA-N 324.406 -0.017 0 50 DBAA NCc1nc(C(=O)N2C[C@@H](O)[C@H](Cc3cnccn3)C2)co1 1704305956 YBOYGDCHFKPFMF-BXKDBHETSA-N 303.322 -0.401 0 50 DBAA C[C@H](CC(=O)O)CC(=O)N1CCN2[C@H](CCS2(=O)=O)C1 1875323596 MVVPOQGUMLVCBD-VHSXEESVSA-N 304.368 -0.266 0 50 DBAA CN1CCN(c2nccc(N3CCC(O)CC3)n2)C[C@@H]1CCO 72479465 KYSSYCOKKNQSGP-ZDUSSCGKSA-N 321.425 -0.060 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCCO[C@H](Cn2cccn2)C1 91426105 PYFWTZWPRNFRJW-NSHDSACASA-N 321.337 -0.948 0 50 DBAA CNC[C@@H]1CCCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)C1 178335577 WAJNOYPGIMQLFN-RYUDHWBXSA-N 303.428 -0.132 0 50 DBAA CCNC(=O)NC(=O)[C@H](C)N1CCN(C[C@H](C)O)C[C@@H]1C 225424499 QZYIVRDXLGSRPO-SRVKXCTJSA-N 300.403 -0.393 0 50 DBAA O[C@H](CN1CCO[C@@H](CNc2cccnn2)C1)Cn1cccn1 229826657 QBJJCKWZUMRCKY-KGLIPLIRSA-N 318.381 -0.153 0 50 DBAA CN1CCN(C)[C@@H](CC(=O)NCC(=O)Nc2nccs2)C1 244842310 UOIWOHYZHCFZHN-JTQLQIEISA-N 311.411 -0.166 0 50 DBAA CCOC[C@@H](O)CN1CCC([C@H](O)C(=O)NC2CC2)CC1 299747775 DZXBVWTVRTVJLV-KBPBESRZSA-N 300.399 -0.265 0 50 DBAA NC(=O)[C@]1(N2CCN(Cc3ccc(CO)cc3)CC2)CCOC1 886093379 GIQQFHPLGGHMNV-KRWDZBQOSA-N 319.405 -0.059 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)Cc1cncc(O)c1)C2 952848728 SPWOWWHGBPAFMZ-WBMJQRKESA-N 319.361 -0.059 0 50 DBAA O=C([C@@H]1CCCn2ncnc21)N1CC[C@@H](N2CC[C@H](O)C2)C1 1417776624 ZNDGHXWEEWDSNA-FRRDWIJNSA-N 305.382 -0.177 0 50 DBAA CN(CC(=O)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)Cc1ccncc1 1857707538 VYRZZGYMLGTYQR-QHSBEEBCSA-N 307.350 -0.843 0 50 DBAA Cn1c(=O)c2c(ncn2CCC(=O)NC(C)(C)C)n(C)c1=O 4943384 PGEZUTPHKAVJCZ-UHFFFAOYSA-N 307.354 -0.262 0 50 DBAA CN1CC[C@H]2CN(c3cc(N)nc(N(C)C)n3)C[C@@]2(C(=O)O)C1 91965592 SVMWYTZEPJWYDC-BONVTDFDSA-N 320.397 -0.033 0 50 DBAA CCC[C@@H]1CN(C(=O)c2c[nH]c(=O)[nH]c2=O)C[C@H]1NC(C)=O 95517543 DNNRNJRHHRSPLI-MWLCHTKSSA-N 308.338 -0.560 0 50 DBAA C[C@H](O)CN1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 654745084 MHNBPPHJBOOJOF-NSHDSACASA-N 317.353 -0.804 0 50 DBAA CCN1CCN(CC(=O)N2CCOC[C@@H](CN(C)C)C2)CC1 823112919 QENWTJAROSJPNR-HNNXBMFYSA-N 312.458 -0.340 0 50 DBAA O=C(c1ccc(O)nc1)N1CC[C@@H](O)[C@@]2(CCCNC2=O)C1 1857693122 IUUKGUBDNJZYBJ-IAQYHMDHSA-N 305.334 -0.110 0 50 DBAA CN(CC(=O)N1CCCC1)C(=O)NC[C@]1(C(=O)O)CCOC1 1875291464 AEBIAXITXNKGQB-CQSZACIVSA-N 313.354 -0.259 0 50 DBAA O=C(CCc1nc(O)n[nH]1)NCc1cccnc1-n1cncn1 2356139969 OGANPYHITOLLQK-UHFFFAOYSA-N 314.309 -0.265 0 50 DBAA C[C@@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cccn1 78287096 GWCJTPRZVMRFMS-NSHDSACASA-N 300.384 -0.062 0 50 DBAA COCC[C@]1(CO)CCCN(C(=O)c2cc(=O)[nH]c(O)n2)C1 91585706 IXOVBPJPFJFWIS-CQSZACIVSA-N 311.338 -0.273 0 50 DBAA CCN1C[C@H]2CN(c3cc(OC)nc(N)n3)C[C@@]2(C(=O)O)C1 249690816 KYIXQSJFKKHJNB-XPTSAGLGSA-N 307.354 -0.090 0 50 DBAA C[C@H]1CN(C(=O)CN2C(=O)[C@@H]3CSCN3C2=O)C[C@@H](C)O1 253400430 IBMLBFZCTQJMOV-AEJSXWLSSA-N 313.379 -0.041 0 50 DBAA COCC(=O)NC1CN(C(=O)c2nnc3ccccc3n2)C1 290691575 IWODFQFJVVDNBO-UHFFFAOYSA-N 301.306 -0.388 0 50 DBAA Cc1nnnn1-c1ccc(CC(=O)NCCn2ccnn2)cc1 534584806 LRDUNBNYWUTLAL-UHFFFAOYSA-N 312.337 -0.079 0 50 DBAA CN1CCN([C@H]2COC[C@@H]2NC(=O)c2cccnc2O)CC1 534644821 RGOZYNKYNXEYKV-STQMWFEESA-N 306.366 -0.468 0 50 DBAA CNC(=O)C[C@H]1C(=O)NCCN1C(=O)NCCCc1ccco1 534653799 RMWOHBKGINOECI-LBPRGKRZSA-N 322.365 -0.142 0 50 DBAA Cc1nc2n(n1)CCN(C(=O)CN1CCCC[C@@H](O)C1=O)C2 644380053 ASMAANIVOAGQBR-LLVKDONJSA-N 307.354 -0.698 0 50 DBAA CC(=O)OCCN1C=C(S(C)(=O)=O)C2=NCCN2C1=O 820598392 QBSHNUKMNRNKCV-UHFFFAOYSA-N 301.324 -0.415 0 50 DBAA Cc1cc(C)n(CC(=O)N2CCN3C(=O)OC[C@@H]3C2)c(=O)n1 827953193 ZIKNLZOMWHPRAK-NSHDSACASA-N 306.322 -0.477 0 50 DBAA CN(C)[C@@H]1CN(c2cncc(OCCO)n2)C[C@@H]1n1ccnn1 858757112 JVJUARCSCVACGK-NEPJUHHUSA-N 319.369 -0.569 0 50 DBAA CC(C)[C@H]1CN(C(=O)c2cc(=O)n(C)c(=O)n2C)C[C@@H]1N(C)C 1565516628 XBJCDAYTMSDOGW-YPMHNXCESA-N 322.409 -0.258 0 50 DBAA NC(=O)c1ccccc1OCC(=O)N1C[C@@H]2[C@@H](C1)C2(CO)CO 1772808214 JCTFIWXQNGAQIL-VXGBXAGGSA-N 320.345 -0.777 0 50 DBAA CC(C)N1C[C@H](CN2CCN(S(N)(=O)=O)CC2)CCC1=O 1775982513 WKJNJRCPXASWFQ-LBPRGKRZSA-N 318.443 -0.546 0 50 DBAA CN1CC[C@H](CC(=O)NS(=O)(=O)Cc2cccnc2)C1=O 1875270342 HTHOKSKXJXFKGA-LLVKDONJSA-N 311.363 -0.104 0 50 DBAA Cc1ncsc1CN(C)C(=O)C(=O)N1[C@H]2CC[C@H]1C(=O)NC2 2325789125 SAJCRNJLJOJTOC-UWVGGRQHSA-N 322.390 -0.101 0 50 DBAA CN1CCC[C@@]2(CCN(C(=O)C(=O)N3CCOCC3)C2)C1=O 67885848 MRUFZGGFUGQXPC-HNNXBMFYSA-N 309.366 -0.684 0 50 DBAA O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O)c1cccc(O)c1 101910762 UBBPRYCMHMVSJU-WYUUTHIRSA-N 300.270 -0.025 0 50 DBAA C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CCN1 187157106 ODSVNEQEEVVPAG-SNVBAGLBSA-N 309.391 -0.045 0 50 DBAA C[C@@H]1CN(C(=O)[C@H]2CCCN(C(N)=O)C2)C[C@@H]1N1CCOCC1 229303679 WVVKTZAQXQWXON-RDBSUJKOSA-N 324.425 -0.044 0 50 DBAA C[C@@]1(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)CCNC1 237563210 VRVYJZAWBMBMDG-MRXNPFEDSA-N 317.393 -0.171 0 50 DBAA CC(=O)N1C[C@H]2CN(C(=O)Cc3cc(C)no3)C[C@@]2(C(=O)O)C1 247927867 IWNJPHBIPULDGH-NHYWBVRUSA-N 321.333 -0.083 0 50 DBAA CN1CCO[C@H](C(=O)N2CCN(C)[C@H](c3nccn3C)C2)C1 276801563 WGSAJYKQPNQPCM-STQMWFEESA-N 307.398 -0.434 0 50 DBAA CC[C@H](C)[C@@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)n1cnnn1 604418835 KJOXFLCRRLURJA-AXFHLTTASA-N 315.399 -0.189 0 50 DBAA CCCC(=O)N[C@@H]1CCCCN(Cc2nn(C)c(=O)n2C)C1=O 952850692 OBEBUKOLDKNHBO-LLVKDONJSA-N 323.397 -0.084 0 50 DBAA NC(=O)N1CCC[C@H](C(=O)N2CCOC3(CCNCC3)C2)C1 1506398843 GAWBSWNMLKYTHS-LBPRGKRZSA-N 310.398 -0.242 0 50 DBAA NC(=O)C1(C(=O)N2CCC3(CC2)C[C@](O)(CO)CCO3)CC1 1704300809 WUBFZYAHXFYBJD-ZDUSSCGKSA-N 312.366 -0.853 0 50 DBAA O=C(Cn1cccnc1=O)N[C@@H]1C[C@H]2CO[C@H](C3CC3)CN2C1 1875247343 SWEZBLKXGCTXNW-RDBSUJKOSA-N 318.377 -0.389 0 50 DBAA O=C(CC(F)(F)F)NCC(=O)N1CC[C@@H](c2nc(=O)o[nH]2)C1 2325821925 MQDITVYPHXBJIQ-ZCFIWIBFSA-N 322.243 -0.253 0 50 DBAA CN1CCN([C@@H]2CCN(c3ncccc3C(=O)O)C[C@H]2O)CC1 71750464 NEYNADPCQZWCSJ-ZIAGYGMSSA-N 320.393 -0.033 0 50 DBAA O=C(N[C@H]1COC[C@@H]1N1CCOCC1)C(=O)c1cccnc1 219981727 NZFJMFQLNFOHIX-STQMWFEESA-N 305.334 -0.520 0 50 DBAA CC1(C)C(=O)NCCN1C(=O)c1csc(S(N)(=O)=O)c1 264667096 KRXHDYHEXJREIN-UHFFFAOYSA-N 317.392 -0.254 0 50 DBAA Cc1ccnn1CCC(=O)N1CC[C@@H](CS(N)(=O)=O)C1 299785484 RYIFSPSVWYSIHU-LLVKDONJSA-N 300.384 -0.281 0 50 DBAA NS(=O)(=O)c1cnc(NC[C@H](CO)[C@H]2CCOC2)s1 330073878 KTRQXWRZIOFCRH-JGVFFNPUSA-N 307.397 -0.153 0 50 DBAA CN1CCC[C@H]1C(=O)NC1(CNC(=O)[C@H]2CCCN2C)CC1 333724267 OKXJNTWEEOYKLW-OLZOCXBDSA-N 308.426 -0.060 0 50 DBAA O=C(O)[C@@H]1[C@H]2CCN(C(=O)N3CCS(=O)(=O)CC3)C[C@H]21 721690311 KWSJPUMJGRMECD-IVZWLZJFSA-N 302.352 -0.511 0 50 DBAA COC(=O)c1cn([C@H]2CN[C@H](C(=O)NCc3ccco3)C2)nn1 824220745 VIIRVAVPLHZOCM-KOLCDFICSA-N 319.321 -0.123 0 50 DBAA NS(=O)(=O)C1(CNC(=O)c2cnc3nccn3c2)CCC1 1362918939 RPYUDYMCCAPXLC-UHFFFAOYSA-N 309.351 -0.330 0 50 DBAA CC1(Cn2cc(C(=O)N3CC(N[C@H]4CCOC4)C3)nn2)COC1 1472083559 NMPXTTNVFAFCDT-NSHDSACASA-N 321.381 -0.483 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NCc2[nH]nc3ncccc23)C1 1772809759 DKNUEFQIFFZUMO-JTQLQIEISA-N 316.365 -0.229 0 50 DBAA CCOC(=O)CNc1ncc(CN2C[C@@H]3CC(=O)N[C@@H]3C2)cn1 1857732055 AEBXWKYCUVYYJI-NWDGAFQWSA-N 319.365 -0.228 0 50 DBAA CCn1ncc(C(=O)NC)c1NC(=O)[C@H]1CCS(=O)(=O)C1 2356147855 TXARUJASLNCKLJ-QMMMGPOBSA-N 314.367 -0.364 0 50 DBAA Cc1ccsc1CN1CCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]2C1 14744332 LIAXRUJVRYXKMR-DMDPSCGWSA-N 323.418 -0.051 0 50 DBAA Cc1cc(C)n(CCC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)n1 55183253 VNNOHJXEBINNFH-LLVKDONJSA-N 311.363 -0.323 0 50 DBAA Cn1nccc1C(=O)N1CC[C@@]2(CCCN(CCO)C2=O)C1 91587265 ONLBQEUYYMJACY-HNNXBMFYSA-N 306.366 -0.133 0 50 DBAA CCO[C@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@@H]1O 222340802 XIFVKRTYRRCHCN-KBPBESRZSA-N 317.349 -0.187 0 50 DBAA NC(=O)[C@@]12[C@@H]3[C@H]4[C@H]5[C@@H]4[C@H]([C@H]31)n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]52 247705971 DPTXGBFLRIRMFQ-YCLKMAAYSA-N 322.324 -0.496 0 50 DBAA CNC(=O)[C@@H]1CN(S(=O)(=O)CCC(F)(F)F)CCO1 375109744 DLCZNTWLNPCMGS-ZETCQYMHSA-N 304.290 -0.285 0 50 DBAA COCCn1cnnc1CCNC(=O)c1cccn(C)c1=O 426604519 PBSYDVFDOMTHCF-UHFFFAOYSA-N 305.338 -0.404 0 50 DBAA C[C@@H](C(=O)N1CCC(O)(CN(C)C)CC1)N1CCN(C)CC1 823684447 UTZBRXXKIAGFPM-AWEZNQCLSA-N 312.458 -0.463 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(CCc2nccn2C)C[C@@H]1O 1529134127 WVDSIOCHTRWVGR-RYUDHWBXSA-N 316.427 -0.853 0 50 DBAA N=c1nc(O)c2c([nH]1)CN(C(=O)[C@H]1CCn3nccc3C1)CC2 1857737148 ZCZXHQHOOLSXRC-VIFPVBQESA-N 314.349 -0.061 0 50 DBAA COC(=O)/C=C/CNC(=O)c1nnn(-c2ccn(C)n2)c1C 1875273008 RWWWBJNBCLQHBN-SNAWJCMRSA-N 304.310 -0.232 0 50 DBAA CCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)CN2CCOCC2)C1 244816888 SQKQIVSGXLOXPW-TXEJJXNPSA-N 323.397 -0.515 0 50 DBAA O=C(O)[C@@H]1COCCN1C(=O)Cn1ncc(=O)c2ccccc21 299750201 MVHVSLDATKBOJA-LBPRGKRZSA-N 317.301 -0.292 0 50 DBAA CSCCN1CCN(C(=O)CN2CC(=O)NC2=O)CC1 584891014 WRFAQRZCHKMTEE-UHFFFAOYSA-N 300.384 -0.955 0 50 DBAA CS(=O)(=O)CCC(=O)N1CCN(CC2CC2)[C@H](CCO)C1 952865233 QBCMLULSAFMNSM-CYBMUJFWSA-N 318.439 -0.274 0 50 DBAA CCN(C1CC1)S(=O)(=O)N1C[C@@H](N)[C@H](c2cn(C)cn2)C1 1615057848 KPUQWGKGBUCJCB-VXGBXAGGSA-N 313.427 -0.124 0 50 DBAA O=C(CN1CCc2ccccc2C1)N[C@H]1CCO[C@H](CO)[C@H]1O 1857673699 YRWKIWRWXDMOKJ-UXLLHSPISA-N 320.389 -0.328 0 50 DBAA CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1 13582133 WZFUJKOPGMFSAI-UHFFFAOYSA-N 324.362 -0.848 0 50 DBAA O=C(NCCN1CCCC1=O)c1cn(C[C@@H]2CCCNC2)nn1 65535137 HXHNNIZUGUMNIA-GFCCVEGCSA-N 320.397 -0.370 0 50 DBAA C[C@]1(O)CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C[C@@H]1O 97601094 UPJCIWUTDKNVAJ-WFASDCNBSA-N 306.318 -0.025 0 50 DBAA COCCN1C[C@H](C(=O)N2CCC(n3ccnn3)CC2)CC1=O 163368114 JQVQBEGLCGHMFB-GFCCVEGCSA-N 321.381 -0.064 0 50 DBAA CN1C[C@@]2(CCN(C(=O)c3cn4cccnc4n3)C2)OCC1=O 584898215 RSGBPWWIBUXJTL-OAHLLOKOSA-N 315.333 -0.197 0 50 DBAA O=C1C[C@@H](CC(=O)N2CCN(c3cncc(F)c3)CC2)C(=O)N1 935669565 MTVCWNOABKXVSQ-JTQLQIEISA-N 320.324 -0.078 0 50 DBAA COCC(=O)N[C@H]1CCOC[C@H]1Nc1cc(N(C)C)ncn1 952888962 SFOFRERFQKYHBR-WDEREUQCSA-N 309.370 -0.125 0 50 DBAA Cn1nc2cccc(S(=O)(=O)N[C@H]3COCC[C@@H]3O)c2n1 1565513297 VVKXEIYSPXVNPM-UWVGGRQHSA-N 312.351 -0.604 0 50 DBAA O=S(=O)(C[C@H]1COCCO1)N1CCC(C2(O)CC2)CC1 1857692003 KDYZRHWJULCNCS-GFCCVEGCSA-N 305.396 -0.032 0 50 DBAA O=C(Cc1noc2ccccc12)N[C@H]1CCO[C@H](CO)[C@H]1O 1857713718 FEYZIUQZNPTEFU-ZBINZKHDSA-N 306.318 -0.003 0 50 DBAA CCn1ccc(C(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3C)cc1=O 1875247962 WQIVAIVODBCWLG-OLZOCXBDSA-N 319.361 -0.203 0 50 DBAA C[C@H](O)CCN(C)C(=O)Cn1cc(C2(O)CCOCC2)nn1 1875317609 FNFYJKXEJFICOM-NSHDSACASA-N 312.370 -0.495 0 50 DBAA COc1ccccc1NC(=O)C(=O)NCCN1CCNCC1 19367171 GBKYOXNBBZCLAX-UHFFFAOYSA-N 306.366 -0.345 0 50 DBAA O=C(CC[C@@H]1NC(=O)NC1=O)NCc1nnc2n1CCCCC2 42060359 OHNURHQNHUVHGU-VIFPVBQESA-N 320.353 -0.391 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cnc(OC)nc1 67921531 LEKUIUCRIMMERP-RYUDHWBXSA-N 321.381 -0.105 0 50 DBAA COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100060726 IEINDEWOWMUUOD-VHSXEESVSA-N 303.274 -0.315 0 50 DBAA C[C@H](C(=O)Nc1nncs1)N1CCN(S(C)(=O)=O)CC1 241081919 YSOICPKGLJGBKX-MRVPVSSYSA-N 319.412 -0.558 0 50 DBAA CNC(=O)[C@H]1CN(CCNS(C)(=O)=O)c2ccccc2O1 264553460 SEFRTRHCXWVZKN-GFCCVEGCSA-N 313.379 -0.451 0 50 DBAA CS(=O)(=O)[C@@H]1CCN(C(=O)CS(=O)(=O)C2CCCC2)C1 407966489 OMXFLYKPLYHHBS-LLVKDONJSA-N 323.436 -0.011 0 50 DBAA Cn1nc2cccc(S(=O)(=O)NC[C@H]3CNCCO3)c2n1 534634312 SQMOZGAITAHKCB-SECBINFHSA-N 311.367 -0.765 0 50 DBAA NC(=O)c1ccccc1OCC(=O)N(CCO)Cc1ncc[nH]1 1772703479 NPFVZKKRCIVBJG-UHFFFAOYSA-N 318.333 -0.092 0 50 DBAA COc1nc(NC[C@H]2CN(S(C)(=O)=O)CCO2)ncc1F 1772706997 YOPATCKYDZBKOL-QMMMGPOBSA-N 320.346 -0.303 0 50 DBAA C/C=C/Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 12343364 BGDFNUMFHLWKCS-SNAWJCMRSA-N 318.381 -0.249 0 50 DBAA O=C(O)C1(O)CCN(c2nccc(N3CCC[C@H](O)C3)n2)CC1 71479636 KNCYCYOZFUKYNF-NSHDSACASA-N 322.365 -0.146 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCc1nnc(-c2ccccc2)o1 82099525 HLSAHQXSFXOHHO-UHFFFAOYSA-N 315.289 -0.095 0 50 DBAA O=c1[nH]cc(CCN[C@H]2CCOC3(CCOCC3)C2)c(=O)[nH]1 82120727 CUBRTULOAINBLB-LBPRGKRZSA-N 309.366 -0.077 0 50 DBAA CN1CCC[C@]2(CCN(C(=O)Cc3cc(=O)[nH]nc3O)C2)C1=O 91679949 UXAYHMDDBIQCLR-OAHLLOKOSA-N 320.349 -0.511 0 50 DBAA CCC(=O)N[C@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1 225523319 FCVJVJFLGXCOCD-QWRGUYRKSA-N 302.396 -0.062 0 50 DBAA CCc1nnc(CN2CCN([C@]3(C(=O)O)CCOC3)CC2)n1C 886071955 RXWQIXHMVXYPEE-OAHLLOKOSA-N 323.397 -0.261 0 50 DBAA O=C1CC[C@@H](C(=O)NCC2CCN(CCn3ccnc3)CC2)N1 1506411176 XEBUBBFJGBAATA-AWEZNQCLSA-N 319.409 -0.010 0 50 DBAA CN(CC(=O)O)c1ncc(CN[C@H]2CC=CC[C@@H]2C(N)=O)cn1 1615696904 LBXBUAKQUAFMAM-RYUDHWBXSA-N 319.365 -0.093 0 50 DBAA CCOC(=O)c1nnn(-c2nonc2N)c1CSCCO 8869428 HJSWRQXYJTXPNY-UHFFFAOYSA-N 314.327 -0.365 0 50 DBAA O=C(O)[C@H]1CN(Cc2nccn2C2CC2)CCN(C(=O)CO)C1 97636615 DUFQVDWWNITUAN-NSHDSACASA-N 322.365 -0.445 0 50 DBAA Cc1cc(N2CCN(C[C@H](O)CN3CCCC3=O)CC2)n[nH]1 187270509 NNDNWNZIJCRBIB-ZDUSSCGKSA-N 307.398 -0.177 0 50 DBAA CC(C)c1noc([C@@H](C)NC(=O)Cc2c[nH]c(=O)n(C)c2=O)n1 218906568 YGQIQTSCXMPABE-MRVPVSSYSA-N 321.337 0.000 0 50 DBAA CNC(=O)NC(=O)[C@H](C)N1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 266157299 IDRXNVWTOOYRJV-DTWKUNHWSA-N 322.369 -0.468 0 50 DBAA COc1cccc2c1OC[C@H](NC(=O)Cn1[nH]nnc1=N)C2 584902275 RKFJJHFNGLEEPG-SECBINFHSA-N 304.310 -0.786 0 50 DBAA CN(C)S(=O)(=O)CCCN1CCN(CCC(=O)O)CC1 699130725 FRNBFWFTEYIGGT-UHFFFAOYSA-N 307.416 -0.640 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cccnc1 1704302315 HSTRMLMRWSJLGQ-RYUDHWBXSA-N 313.379 -0.282 0 50 DBAA O=C1N[C@H]2C[C@@H]1N(S(=O)(=O)c1cccc3c1OCCO3)C2 1857674120 RNWLRDNWXYRRIC-IUCAKERBSA-N 310.331 -0.281 0 50 DBAA Cc1nc[nH]c1CC(=O)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1 1857690722 QEZLXWDNABGUKZ-SWLSCSKDSA-N 306.366 -0.250 0 50 DBAA CCC(CC)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 285375 OKZZBCWVNMSLEH-UHFFFAOYSA-N 307.354 -0.262 0 50 DBAA biogenic Cc1cc(C)n([C@H]2CCN(C(=O)CN3CC(=O)NC3=O)C2)n1 219362840 IRUZDKRWJCWCOY-NSHDSACASA-N 305.338 -0.175 0 50 DBAA O=C1CC[C@H](N2C(=O)c3cccc(C(=O)O)c3C2=O)C(=O)N1 220602751 UKKAISAKQMDGRC-QMMMGPOBSA-N 302.242 -0.214 0 50 DBAA CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H](CN)c2ccccc2)C1 237393257 WJUGQAPLRPGIED-OLZOCXBDSA-N 311.407 -0.121 0 50 DBAA Cc1conc1NC(=O)C(=O)N1CCO[C@]2(CCCOC2)C1 408158924 NFUJWRXXPSFYTN-CQSZACIVSA-N 309.322 0.330 0 50 DBAA CCS(=O)(=O)N[C@@H](C)C(=O)N1CCNC(=O)[C@@H]1CC(C)C 408523036 ODGWKCDCZGHKGV-QWRGUYRKSA-N 319.427 -0.313 0 50 DBAA C[C@H]1CCN(C(=O)CNC(=O)c2ncccc2O)C[C@H]1CN 423995861 JWDGGCKNHHEMNX-WDEREUQCSA-N 306.366 -0.040 0 50 DBAA CN(C)[C@H]1CN(C(=O)c2ccc(S(C)(=O)=O)s2)C[C@@H]1O 580782550 CCMDHBNAPZOZPC-IUCAKERBSA-N 318.420 -0.102 0 50 DBAA N=c1nn[nH]n1CC(=O)N[C@H]1CCN(Cc2ccccc2)C1 952975355 XVIAIYBBRLZFSS-LBPRGKRZSA-N 301.354 -0.524 0 50 DBAA Nc1ccnc(N2CCC(CNC(=O)[C@@H]3CCC(=O)N3)CC2)n1 1506401454 DURNRQHLBQAJAY-NSHDSACASA-N 318.381 -0.330 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)N2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)C1 1506427984 VZJXRFAWZLWEKB-PDWCTOEPSA-N 306.410 -0.608 0 50 DBAA O=C(CCc1nnc(C(F)F)o1)N1CCNS(=O)(=O)CC1 1875319050 XWFKFSIGGFDXJX-UHFFFAOYSA-N 324.309 -0.299 0 50 DBAA CN(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 22606628 XMDWUEGXVWMXLJ-UHFFFAOYSA-N 300.336 -0.077 0 50 DBAA COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCO 72166881 JRHAYWFSGKGUHV-CYBMUJFWSA-N 321.377 -0.506 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCCO[C@@H](Cn2cccn2)C1 91426106 PYFWTZWPRNFRJW-LLVKDONJSA-N 321.337 -0.948 0 50 DBAA C[C@@]1(O)CCN(C(=O)c2nc3ccccc3c(=O)[nH]2)C[C@@H]1O 96148843 WYKXKBBIESMWGE-XHDPSFHLSA-N 303.318 -0.119 0 50 DBAA O=C([C@H]1CCC[C@H](O)C1)N1CCN(CCn2cncn2)CC1 222777183 XOCSKUCGFUALDD-KBPBESRZSA-N 307.398 -0.027 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(C[C@H](O)c2ccccc2)CCO1 282125947 RAFGIZHDDQJDGD-GJZGRUSLSA-N 307.394 -0.162 0 50 DBAA COCCN1C[C@@H](CNC(=O)c2cnn3ccn(C)c23)CC1=O 299791747 GMOUESUQFSDLGY-LLVKDONJSA-N 319.365 -0.103 0 50 DBAA CCOCCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 330527292 PTVSSGOQZRLTEA-GFCCVEGCSA-N 304.412 -0.256 0 50 DBAA Cc1cnn([C@H](C)CNC(=O)c2cnc3nc[nH]n3c2=O)c1 534582860 BRLUJAPPWAFTKM-SECBINFHSA-N 301.310 -0.086 0 50 DBAA C[C@@H](CCNS(=O)(=O)c1cn[nH]c1)N1CCN(C)CC1 534647298 GBJXRSHKDXPTOC-NSHDSACASA-N 301.416 -0.286 0 50 DBAA CCO[C@H]1CN(C)C[C@@H]1NC(=O)CN1C(=O)NC(C)(C)C1=O 584884476 BSGDSRSJTYABFH-UWVGGRQHSA-N 312.370 -0.848 0 50 DBAA Cc1nc2nc(CN3CCN4C(=O)OC[C@@H]4C3)cc(O)n2n1 670441791 COVUFNKBEVZHKR-JTQLQIEISA-N 304.310 -0.225 0 50 DBAA CN1C(=O)NCC12CN(Cc1cc(=O)n3ccsc3n1)C2 1857674225 YWXAEGGZKBKQLJ-UHFFFAOYSA-N 305.363 -0.035 0 50 DBAA Cc1nc(O)cc(C(=O)N2CC(NC(=O)[C@@H]3[C@H]4COC[C@H]43)C2)n1 1875333068 YPOGPOURDGSVES-IWIIMEHWSA-N 318.333 -0.676 0 50 DBAA NC(=O)CO[C@@H]1COCC[C@H]1NC(=O)CCc1ccncc1 219055831 GSVWQEGRZXYMFC-CHWSQXEVSA-N 307.350 -0.210 0 50 DBAA O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2[C@@H](C(=O)O)[C@H]1C(=O)O 257358829 WQTLHUWYZRQEJF-RDRUWLKNSA-N 310.258 -0.149 0 50 DBAA O=C(Cn1nc2ccccn2c1=O)N[C@@]1(C(=O)O)CCSC1 261848067 DDRVRIYBPRMSCR-ZDUSSCGKSA-N 322.346 -0.428 0 50 DBAA CNC(=O)C1(C(=O)N[C@H]2CCN(CC(F)(F)F)C2=O)CC1 331517508 QLPXLPAEFDWBRA-ZETCQYMHSA-N 307.272 -0.208 0 50 DBAA CNC(=O)C[C@]1(O)CCCN(S(=O)(=O)c2cccn2C)C1 643695953 FOKMCSFJDRSAHQ-CYBMUJFWSA-N 315.395 -0.323 0 50 DBAA O=C([C@@H]1CCCN(Cc2cc(O)nc(O)n2)C1)N1CCOCC1 670460696 SCUAINANIBENOO-LLVKDONJSA-N 322.365 -0.041 0 50 DBAA O=C([C@@H]1CCCn2ncnc21)N1CC[C@@H](N2CC[C@@H](O)C2)C1 1417776627 ZNDGHXWEEWDSNA-JHJVBQTASA-N 305.382 -0.177 0 50 DBAA CN1CCOC2(CCN(c3cc(NCCO)nc(N)n3)CC2)C1 1800413392 FMYLYKIJUQJYGA-UHFFFAOYSA-N 322.413 -0.236 0 50 DBAA O=C([C@@H]1CCc2ncnn2C1)N1CCN(c2nc[nH]n2)CC1 1857732164 FLDWKGSQLPHTNU-SNVBAGLBSA-N 302.342 -0.693 0 50 DBAA COC(=O)c1cc(O)cc(C(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1 1940195579 ZCKFTPGGPVOTQV-UMSGYPCISA-N 323.301 -0.564 0 50 DBAA CCN(C1CC1)S(=O)(=O)NC(=O)C[C@@H]1CNCC(C)(C)O1 2325777759 BJYZCYWSCUKREB-LLVKDONJSA-N 319.427 -0.011 0 50 DBAA OC1C2(CCCO2)C(O)C2(CCCO2)C(O)C12CCCO2 43199179 FWXHQDAKLVHZJL-UHFFFAOYSA-N 300.351 -0.270 0 50 DBAA Cc1nc(N)nc(C)c1CC(=O)N[C@H]1C[C@H]2CN(C)CCN2C1 67934447 UIQZMCDIUXCVDK-STQMWFEESA-N 318.425 -0.277 0 50 DBAA Cc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCC(N)=O 72154884 HFNGSKIQIQOKDW-CYBMUJFWSA-N 318.377 -0.713 0 50 DBAA NC(=O)[C@@H]1CCCCN1C(=O)Cn1cnc2c(c1=O)CCC2 184076524 PAFGBBYSABRJPJ-LBPRGKRZSA-N 304.350 -0.402 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(C[C@H](O)c2ccccc2)CCO1 282125942 RAFGIZHDDQJDGD-CABCVRRESA-N 307.394 -0.162 0 50 DBAA CCOc1ccc(S(=O)(=O)N2CCO[C@@H](CN)C2)cn1 367684130 FHZBTIMENZXCGZ-JTQLQIEISA-N 301.368 -0.172 0 50 DBAA CC(=O)N1CCN(C(=O)CN2CCC[C@](F)(CO)C2)CC1 376562986 QLHOTQRWGVNJPY-CQSZACIVSA-N 301.362 -0.527 0 50 DBAA O=C(CC1(n2cnnn2)CCOCC1)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 629769885 BWWJKZYNBXKGBE-OUCADQQQSA-N 321.381 -0.059 0 50 DBAA CCNC(=O)CC(=O)NC[C@@H]1CCCN1C(=O)c1cn[nH]c1 1581242602 LORCZLLULNBHRE-NSHDSACASA-N 307.354 -0.343 0 50 DBAA O=C(NCC(=O)N1C[C@H]2COC[C@@]2(CO)C1)c1ccccc1 2356167767 BFOTUPAHULQRAA-BBRMVZONSA-N 304.346 -0.116 0 50 DBAA O=C(O)CNc1nc(NCC(=O)O)nc(N2CCCCC2)n1 53282 YCTUVITVEWYIAR-UHFFFAOYSA-N 310.314 -0.145 0 50 DBAA O=C(O)CN1CCC([C@@]2(c3cccnc3)NC(=O)NC2=O)CC1 67673210 HDZJZRCHRXSUTO-HNNXBMFYSA-N 318.333 -0.087 0 50 DBAA CN1CC[C@]2(CCCN(C(=O)CCNS(C)(=O)=O)C2)C1 67920638 JWGJMOUXGSMYMP-CYBMUJFWSA-N 303.428 -0.130 0 50 DBAA NC(=O)CNC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(F)c1 72155876 OXSWVOZKHNKBKI-LBPRGKRZSA-N 322.340 -0.882 0 50 DBAA Cn1nccc1CCC(=O)NCCS(=O)(=O)N1CCCC1 215015206 FJEWHTIPTDLNGJ-UHFFFAOYSA-N 314.411 -0.106 0 50 DBAA CO[C@H]1CN(C)C[C@@H]1NC(=O)Cc1nc2nc(C)cc(O)n2n1 222895561 SCNBSEQKJPXRGY-UWVGGRQHSA-N 320.353 -0.874 0 50 DBAA CN1CCN(C(=O)c2cn(C3CCNCC3)nn2)C(C)(C)C1=O 237201727 XFEYGOMLLOKIMO-UHFFFAOYSA-N 320.397 -0.105 0 50 DBAA CNC(=O)c1noc(CN2CCCN(C(=O)COC)CC2)n1 252509436 YNWAJILGJJVJIE-UHFFFAOYSA-N 311.342 -0.890 0 50 DBAA CN1C(=O)C[C@H](NS(=O)(=O)c2cccc3c2OCC3)C1=O 333883852 VHIVPVLIDHMANB-VIFPVBQESA-N 310.331 -0.343 0 50 DBAA C[C@H](N)[C@H]1CCCN(C(=O)[C@H]2CCCN2S(C)(=O)=O)C1 408519245 CXCFCTCYMFSXAX-SDDRHHMPSA-N 303.428 -0.004 0 50 DBAA COc1ccc(C(=O)NCCc2nc(N)n[nH]2)c(OCCN)c1 426496651 GKMUSDYJHIJZJT-UHFFFAOYSA-N 320.353 -0.295 0 50 DBAA CCc1nnc(CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)o1 426541314 KUXNYEBFBZEESR-QMMMGPOBSA-N 302.356 -0.328 0 50 DBAA Cc1nc2ccc(N3CC[C@](O)(Cn4ccnn4)C3)nn2n1 671466281 JRCADDHDSICBFK-CYBMUJFWSA-N 300.326 -0.334 0 50 DBAA O=C(Cn1cnnn1)N[C@@H]1CCCN(C(=O)c2ccco2)C1 827864793 YHKQDYNAEMGFPN-SNVBAGLBSA-N 304.310 -0.313 0 50 DBAA O=S(=O)(NCCS(=O)(=O)N1CCCC1)c1ccoc1 907768097 GYCZYBJEYKWMKN-UHFFFAOYSA-N 308.381 -0.017 0 50 DBAA COc1cccc(C(=O)N2CCN3C(=O)[C@H](C)NC(=O)[C@H]3C2)c1 14752011 RONPZUYHVVELOL-GXFFZTMASA-N 317.345 -0.134 0 50 DBAA CCOC(=O)c1c[nH]nc1S(=O)(=O)N1CCN(C)CC1 17306764 JTCPRVVERNRGMV-UHFFFAOYSA-N 302.356 -0.478 0 50 DBAA in-vitro Cc1cc(C)n([C@H](C)CNC(=O)c2cc(=O)n(C)c(=O)n2C)n1 97805711 WQGQFPYPYNIFNK-LLVKDONJSA-N 319.365 -0.112 0 50 DBAA Cc1nc(CC2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)no1 216398027 NPTMQWIBGZVTFF-SNVBAGLBSA-N 321.337 -0.243 0 50 DBAA CN1CC[C@@H](N2CCC(NC(=O)c3cncn3C)CC2)C1=O 333466362 MVXYJRRSLHLVOI-GFCCVEGCSA-N 305.382 -0.155 0 50 DBAA COCCn1cnnc1[C@H](C)NC(=O)CN1CCN(C)C1=O 426465287 TZTNILIPKHAIIP-JTQLQIEISA-N 310.358 -0.531 0 50 DBAA CCCN(C)S(=O)(=O)N1C[C@@H](N)[C@H](c2cn(C)cn2)C1 1775961803 AZPKLXOHHSMYII-GHMZBOCLSA-N 301.416 -0.267 0 50 DBAA CN(CC1CC1)S(=O)(=O)N1C[C@@H](N)[C@H](c2cn(C)cn2)C1 1775961892 HGNBOBIAPTYFPM-VXGBXAGGSA-N 313.427 -0.267 0 50 DBAA CC(C)N(C)S(=O)(=O)N1C[C@@H](N)[C@H](c2cn(C)cn2)C1 1775962215 ZQQKNUCJUASDIZ-GHMZBOCLSA-N 301.416 -0.268 0 50 DBAA Cc1nn(C)cc1NC(=O)CN1C[C@@H]2OCCC(=O)N(C)[C@H]2C1 1857730765 WMPJEIUAHZJXFI-STQMWFEESA-N 321.381 -0.401 0 50 DBAA O=C(O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 4204353 PANIHRKSOILEGJ-VIFPVBQESA-N 319.360 -0.150 0 50 DBAA CN(C)C1=NC2(CCN(c3ncnc4[nH]cnc34)CC2)C(=O)N1 55199818 FQEIROVIZBJBFA-UHFFFAOYSA-N 314.353 -0.261 0 50 DBAA CNS(=O)(=O)CCNCC(=O)NCc1ccccc1F 65396544 LDACXULNLQSSOH-UHFFFAOYSA-N 303.359 -0.419 0 50 DBAA NC(=O)c1cnc2n1CCN(C(=O)COC[C@H]1CCCCO1)C2 67872040 PWPGHPRRRBGZLA-LLVKDONJSA-N 322.365 -0.090 0 50 DBAA O=C(Cc1cnc[nH]c1=O)N1CCC2(CC1)OCCC[C@@H]2O 91907682 WRUGAZAJVSZTIG-LBPRGKRZSA-N 307.350 -0.155 0 50 DBAA NS(=O)(=O)CCN1CCN(Cc2nccn2C(F)F)CC1 132065525 DWIVXUIYEDXGOH-UHFFFAOYSA-N 323.369 -0.316 0 50 DBAA Cn1cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)ccc1=O 193490675 GJTRWPRMMCIJLK-UHFFFAOYSA-N 313.379 -0.507 0 50 DBAA O=C1CC[C@H](C(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)N1 247850075 GLICFWKBLIUUCV-XQQFMLRXSA-N 311.382 -0.882 0 50 DBAA CC(C)c1noc([C@@H](C)NC(=O)Cc2cc(=O)[nH][nH]c2=O)n1 299764343 ULAFBONMBWZMKA-SSDOTTSWSA-N 307.310 -0.011 0 50 DBAA Cc1nnc2n1C[C@@H](C(N)=O)N(C(=O)CN1CCC(C)CC1)C2 818350230 LAMSPPFLRPMJPD-LBPRGKRZSA-N 320.397 -0.485 0 50 DBAA N=c1nc(O)c2c([nH]1)CN(C(=O)[C@@H]1CCc3ncnn3C1)CC2 1857732660 ZTYPFLGFXVYPTM-MRVPVSSYSA-N 315.337 -0.666 0 50 DBAA O=C(c1cncc(=O)[nH]1)N1CCC[C@]12CCCN(CCO)C2=O 2356162813 LGHZBPOOMCAYQO-HNNXBMFYSA-N 320.349 -0.641 0 50 DBAA CCOC(=O)CCNC(=O)[C@@H]1CCC(=O)N(CCOC)C1 12075125 AZSLPDYNIUQTFJ-LLVKDONJSA-N 300.355 -0.059 0 50 DBAA COc1cc(S(=O)(=O)N[C@H]2CC(=O)N(C)C2=O)ccc1F 225830339 MVPQBRSVGMRQIC-VIFPVBQESA-N 316.310 -0.130 0 50 DBAA Cn1cc(/C=C/C(=O)N2CCC[C@@H](C(=O)O)C2)c(=O)n(C)c1=O 268950784 STVCJFJIGDCYCJ-MVIFTORASA-N 321.333 -0.580 0 50 DBAA CN1C(=O)C[C@@H](NCC(=O)N2CCOCC2)[C@@H]1c1cccnc1 583620133 BUABDTFYJMBRBC-CJNGLKHVSA-N 318.377 -0.198 0 50 DBAA CN1CCCN(CC(=O)N[C@H]2COC[C@@H]2N2CCCC2)CC1 823778361 LGQDPYYKDRWWHU-GJZGRUSLSA-N 310.442 -0.397 0 50 DBAA CS(=O)(=O)N1CC[C@H](COC(=O)c2cc(=O)cc[nH]2)C1 924134950 QHGMYGRHCUQDTN-VIFPVBQESA-N 300.336 -0.187 0 50 DBAA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)O 2561175 OKWGNUOGLNFNEB-ONGXEEELSA-N 310.306 -0.137 0 50 DBAA in-vitro CN1C(=O)[C@@H](CC(=O)NCCn2cc(Cl)cn2)N(C)C1=O 91664218 BCVQEKUQDZVULO-SECBINFHSA-N 313.745 -0.065 0 50 DBAA C[C@]1(O)CCN(C(=O)c2nc3ccccc3c(=O)[nH]2)C[C@@H]1O 96148559 WYKXKBBIESMWGE-NHYWBVRUSA-N 303.318 -0.119 0 50 DBAA O=C(NCCc1noc(CO)n1)c1n[nH]c(=O)c2ccccc12 215057660 XHBAKUWLBUDZLO-UHFFFAOYSA-N 315.289 -0.229 0 50 DBAA Cc1cnn([C@@H](C)C(=O)N2CCN(S(N)(=O)=O)CC2)c1 220467265 YBRIMQYYAVODIN-JTQLQIEISA-N 301.372 -0.900 0 50 DBAA CN1C[C@H]2CN(C(=O)CCNC(=O)c3ccco3)CCN2C1=O 239351899 AAKKVNCAFMRECH-NSHDSACASA-N 320.349 -0.022 0 50 DBAA N[C@H]1CC[C@@H](n2cc(C(=O)NC[C@H]3CNCCOC3)nn2)CC1 244788024 QHXZCBBOGOELIX-UPJWGTAASA-N 322.413 -0.314 0 50 DBAA CN1N=C(C(=O)N2CCN(C)[C@@H](c3nccn3C)C2)CCC1=O 276511801 CKLNQWMDGSQYFG-GFCCVEGCSA-N 318.381 -0.157 0 50 DBAA C[C@@H]1C(=O)N(C)CCN1C(=O)NCCSc1nnnn1C 426486158 MUBHPTXXJFRWTO-MRVPVSSYSA-N 313.387 -0.826 0 50 DBAA CO[C@@H]1CCN([C@H]2CCC[C@H]2NC(=O)CN2CC(=O)NC2=O)C1 886078211 QBQNTIKTHJZQLG-UTUOFQBUSA-N 324.381 -0.704 0 50 DBAA CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)CN1CCCCCC1 1565531086 VQZMIRNZSVNDDJ-RYUDHWBXSA-N 304.412 -0.209 0 50 DBAA CCCNC(=O)CN(C)C(=O)c1cn([C@@H]2CCCNC2)nn1 1615044593 MQWNEFMLCTZBQB-LLVKDONJSA-N 308.386 -0.199 0 50 DBAA CN(CCNC(=O)Cn1nc2ccccc2n1)S(C)(=O)=O 67724583 JWOJSGXHSNTQGJ-UHFFFAOYSA-N 311.367 -0.561 0 50 DBAA Cn1nnnc1SCCNC(=O)C(=O)N1CCCCCC1 71707921 LFTHCNXHMKGZFE-UHFFFAOYSA-N 312.399 -0.179 0 50 DBAA O=C(c1cnc2ccccn2c1=O)N1CCOC[C@@H](CO)C1 77380327 XZVZOUZPVSMQOO-LLVKDONJSA-N 303.318 -0.225 0 50 DBAA COc1cnc(C)cc1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2 1875245051 HXSNSUGXXKMQME-MNOVXSKESA-N 305.334 -0.014 0 50 DBAA COC(=O)C[C@@H]1C[C@@H](NS(=O)(=O)c2cn[nH]c2)CCO1 1875335126 SUGPHHZJKBIZDP-IUCAKERBSA-N 303.340 -0.201 0 50 DBAA OC[C@@]12COC[C@@H]1CN(c1ncc(F)c(N3CCOCC3)n1)C2 2356144732 KLEHXDXHIFETRV-NHYWBVRUSA-N 324.356 -0.103 0 50 DBAA Cc1cccc(CN2CCN3C(=O)[C@H](CO)N(C)C(=O)[C@H]3C2)c1 14539220 AXMLBKQAWCLUCO-CABCVRRESA-N 317.389 -0.159 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)N2CCC(c3ncn[nH]3)CC2)C1 91665276 RKSPOPZVIMQOFZ-GFCCVEGCSA-N 320.397 -0.292 0 50 DBAA COC(=O)c1cc(C)c(C)cc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 142689655 AJUFVHRHPKTUCB-AAVRWANBSA-N 311.334 -0.059 0 50 DBAA NS(=O)(=O)NC[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 263941284 FGKRBXWASNWHPB-VIFPVBQESA-N 310.383 -0.033 0 50 DBAA C[C@](NC(=O)CN1CCOCC1=O)(C(N)=O)c1ccccc1 280499432 PKDRSDSIIQLAOA-OAHLLOKOSA-N 305.334 -0.638 0 50 DBAA CCCn1nnnc1CN1CCC[C@@H]1c1nc(C(N)=O)no1 328626885 FOWZDQBQTACSCQ-MRVPVSSYSA-N 306.330 -0.098 0 50 DBAA O=C(Nc1cnn(-c2ncccn2)c1)N1CCN(CCO)CC1 332664763 OANVYQKEHALLMJ-UHFFFAOYSA-N 317.353 -0.196 0 50 DBAA COc1ccnc(N[C@@H]2CCN(CC(=O)N(C)C)C[C@H]2O)n1 426717059 YGCFYEBEWDBKRQ-GHMZBOCLSA-N 309.370 -0.580 0 50 DBAA Cc1conc1C(=O)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1 631356174 RUUAAROJYZTOSQ-GFCCVEGCSA-N 322.365 -0.354 0 50 DBAA Cc1n[nH]c(C)c1CNC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 827825733 FLWIMZXWRGNMBS-LLVKDONJSA-N 314.411 -0.238 0 50 DBAA CO[C@@H]1CN(S(=O)(=O)CC2CC2)C[C@H]1c1cn(C)nn1 888076268 RHRWYPDSLYMMJT-CMPLNLGQSA-N 300.384 -0.031 0 50 DBAA CNC(=O)[C@H](C)NC(=O)c1ccc2c(c1)NC(=O)CNC2=O 1645816446 AWLVQSNHJGMZHP-ZETCQYMHSA-N 304.306 -0.767 0 50 DBAA N[C@H]1C[C@H](C(=O)N2CCCN(c3ncccn3)CC2)C[C@@H]1O 1857740964 VPJVUXPGGNFWIZ-AVGNSLFASA-N 305.382 -0.387 0 50 DBAA CCOC(=O)CNC(=O)[C@@H](CO)NC(=O)OCc1ccccc1 2271999 ZOONJGSLKPDXCV-GFCCVEGCSA-N 324.333 -0.047 0 50 DBAA COC1=C([C@]2(O)CCCc3c2no[n+]3[O-])CCc2c1no[n+]2[O-] 2810855 OWTGQWDOUXGTGL-CYBMUJFWSA-N 322.277 -0.543 0 50 DBAA COC(=O)c1nnn(-c2nonc2N)c1CSCCO 4195643 CIKNZEUTTJMTSR-UHFFFAOYSA-N 300.300 -0.755 0 50 DBAA O=C(O)/C=C/C(=O)N[C@@H]1CCCC[C@H]1NC(=O)/C=C/C(=O)O 4526154 ACOTWFMIADRKKI-PKVXPVJZSA-N 310.306 -0.188 0 50 DBAA CN1C(=O)[C@H]2CN(C(=O)c3ccccc3)CCN2C(=O)[C@@H]1CO 14754681 RJQCOEGBDSDZKS-OLZOCXBDSA-N 317.345 -0.828 0 50 DBAA Cn1c(=O)n(C)c2cc(CNC(=O)C[C@@H]3COCCN3)ccc21 72151093 CWDWDWBGLNPALP-GFCCVEGCSA-N 318.377 -0.128 0 50 DBAA Cc1nc2c(c(=O)[nH]1)CN(C(=O)[C@H]1CCCN(CC(N)=O)C1)C2 91494600 SRDYBQUDMQNCAC-JTQLQIEISA-N 319.365 -0.882 0 50 DBAA O=C(C1CCOCC1)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 92097756 DLYBWXIEOXFLDQ-HUUCEWRRSA-N 312.410 -0.188 0 50 DBAA O=C(O)CN1C[C@@H]2OC(=O)N(CCCN3CCOCC3)[C@@H]2C1 211536160 XRHDRGRFCFAFQN-NEPJUHHUSA-N 313.354 -0.702 0 50 DBAA N[C@H]1CC[C@@H](n2cc(C(=O)NCCN3CCOC3=O)nn2)CC1 244594134 DGXUCWBJPAXQGK-PHIMTYICSA-N 322.369 -0.098 0 50 DBAA Cn1c(O)nc(=O)c2nc(C[C@@H](O)c3ccccn3)c(O)nc21 253536092 AJNXXKGPCFNVLU-SECBINFHSA-N 315.289 -0.194 0 50 DBAA CC(C)NC(=O)CN1CCN(c2nccn3cnnc23)CC1 265407616 CQEVDHVIUFJEDN-UHFFFAOYSA-N 303.370 -0.229 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(CC(=O)Nc2ccccc2)CCO1 282085676 OIPZNGPSTPSJRI-AWEZNQCLSA-N 320.393 -0.257 0 50 DBAA Cc1nonc1OCCN=c1cc([C@H]2CCOC2)nc(N)[nH]1 426590061 ZAGGSPWKUYYWBC-VIFPVBQESA-N 306.326 0.167 0 50 DBAA COC(=O)CCOCCOCCOCCOCCOCCO 642881862 ZUAYQXPIWZRYOC-UHFFFAOYSA-N 324.370 -0.375 0 50 DBAA Cn1cc([C@H](NC(=O)c2cc(O)nn2C)c2ncon2)cn1 1875318273 MKVQILODLNSQCT-JTQLQIEISA-N 303.282 -0.238 0 50 DBAA COC(=O)c1ccn(Cc2cn(Cc3ncoc3CN)nn2)n1 1875357540 LAPUYQKXYUMAQO-UHFFFAOYSA-N 317.309 -0.196 0 50 DBAA C[C@H]1CN(C(=O)C2=C3CCCN=C3NN2)C[C@]2(CCNC2)O1 2325795162 LBECZQGWFWFAKC-ZUZCIYMTSA-N 305.382 -0.480 0 50 DBAA CC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)c3cc4n(n3)CCC4)CO[C@H]12 2325865840 RVXVXKFWNYSFCP-IGQOVBAYSA-N 320.349 -0.770 0 50 DBAA CCn1cnnc1CCNC(=O)[C@@H]1CCCN(CC(N)=O)C1 55325566 VRFDRHPGBRFVFS-LLVKDONJSA-N 308.386 -0.846 0 50 DBAA C[C@@H](O)[C@H](NC(=O)CCNC(=O)c1ccc(F)cc1)C(N)=O 65454881 MPRIBKUFTHDRPC-PELKAZGASA-N 311.313 -0.704 0 50 DBAA CSc1ncc(C(=O)NCCS(=O)(=O)N(C)C)cn1 71770993 HSNDFWOOSWVIRB-UHFFFAOYSA-N 304.397 -0.180 0 50 DBAA CC(C)CCN1CCNC(=O)[C@H]1CC(=O)NCc1nnn[nH]1 72129585 GUQYOHKCORAUDL-SNVBAGLBSA-N 309.374 -0.948 0 50 DBAA CN1C[C@@]2(CCCN(C(=O)Cn3cccnc3=O)C2)OC1=O 72150685 LFMXJTJGQJQQFB-CQSZACIVSA-N 306.322 -0.314 0 50 DBAA C[C@H](CO)NC(=O)CCn1ccc2c(cnc3ccnn32)c1=O 230212349 GLYOIUGLTMZXIJ-SNVBAGLBSA-N 315.333 -0.069 0 50 DBAA Cc1cc(N2CC[C@](C)(O)[C@H](O)C2)nc(N2CCOCC2)n1 253478457 LCURXXDTBKEUQP-DOMZBBRYSA-N 308.382 -0.056 0 50 DBAA COC[C@H](O)CN1C[C@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 299753958 ADDVWYGOQPRSEG-IMJJTQAJSA-N 313.442 -0.132 0 50 DBAA CCOC[C@H](O)CN1C[C@@H](N2CCN(C(C)=O)CC2)[C@H](C)C1 299754319 TVKDATAMEPCXOL-FVQBIDKESA-N 313.442 -0.132 0 50 DBAA CNC(=O)[C@@]1(C)CCN(C(=O)CNC(=O)c2ccncc2)C1 684758560 VUQBQWNVHOXGKY-HNNXBMFYSA-N 304.350 -0.204 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3c[nH]nc3C)C2)C1 685943072 VJTZCFGYUGCUPM-VIFPVBQESA-N 305.338 -0.863 0 50 DBAA CC(C)c1nc(CCNS(=O)(=O)N2CCOCC2)no1 822285211 UPPRVTYXAYCFCV-UHFFFAOYSA-N 304.372 -0.098 0 50 DBAA COCCN1C[C@H](CNS(=O)(=O)c2cn[nH]c2)CC1=O 824412319 DTIHHQPGGYUICO-VIFPVBQESA-N 302.356 -0.817 0 50 DBAA N=c1nn[nH]n1CC(=O)N1CCCN(C2CCCCC2)CC1 827939060 FPBNAKCXEJVXPH-UHFFFAOYSA-N 307.402 -0.047 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cnc(N(C)C)o1)C2 952849745 GBQMCIMFXUNNSI-BMIGLBTASA-N 322.365 -0.035 0 50 DBAA Cc1nnnn1CCC(=O)N1CC[C@@]2(CO)CCCN(C)[C@@H]2C1 1704342135 IGXMGUWPYZBMMR-UKRRQHHQSA-N 322.413 -0.323 0 50 DBAA O=C1C[C@H]2CN(C3CCN(C(=O)c4cnccn4)CC3)C[C@H]2N1 1857667244 USZZAFCMICXDBR-SMDDNHRTSA-N 315.377 -0.099 0 50 DBAA O=C(CCc1ccc2c(c1)OCO2)N[C@H]1CCO[C@H](CO)[C@H]1O 1857696873 OVJSOYYWYKVZLP-PEYYIBSZSA-N 323.345 -0.025 0 50 DBAA O=C1NC[C@H]2CC[C@H]1N2S(=O)(=O)c1cnc2n1CCCC2 2325789061 FRWPRJARAWOPAY-NXEZZACHSA-N 310.379 -0.129 0 50 DBAA Cc1cc(C)n(CCNC(=O)CCc2nc(O)n[nH]2)c(=O)n1 2356147866 UONHNOCUWUQBRY-UHFFFAOYSA-N 306.326 -0.567 0 50 DBAA CC(=O)N[C@H]1[C@@H](O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O 16036472 OIXDAEIOQFFRMF-PMXAPFLYSA-N 309.318 -0.317 0 50 DBAA in-vitro O=c1c2nnc3ccnn3c2ccn1CCN1CCOCC1 40388139 HYKXQOHLYADNCP-UHFFFAOYSA-N 300.322 -0.229 0 50 DBAA O=C(C[C@@H]1COCCN1)N1CCN(C(=O)c2ccco2)CC1 72125355 COQMCWUHBCZRIV-GFCCVEGCSA-N 307.350 -0.058 0 50 DBAA Cc1nc(N(C)C)ncc1C(=O)NCCC(=O)NCC(=O)O 95529087 VCBSSURVHWXQCE-UHFFFAOYSA-N 309.326 -0.828 0 50 DBAA CN1CCN2CCN(C(=O)c3cc(CO)ccn3)C[C@H]2C1=O 219425926 ATRJUWYYAVJAAN-ZDUSSCGKSA-N 304.350 -0.828 0 50 DBAA Cn1nnnc1SCCNc1cc(C2CC(N)C2)nc(N)n1 223729581 ZFSGOLFDZVBPRL-UHFFFAOYSA-N 321.414 -0.009 0 50 DBAA COCCN1C[C@H]2CN(c3ccnc(N)n3)C[C@@]2(C(=O)O)C1 247901232 WCGZQZLDMBNQFY-HZMBPMFUSA-N 307.354 -0.472 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)Cn2c(=O)[nH]c3ccccc32)CCO1 262916496 DHWDMXINOKISLJ-NSHDSACASA-N 305.290 -0.358 0 50 DBAA CN(C)[C@H]1CCN(CC(=O)NCCc2cnc(O)nc2O)C1 299769489 PYHHZAMRVUAVLT-NSHDSACASA-N 309.370 -0.818 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)Nc1ccn([C@@H]2CCNC2)n1 328627532 MVSRXOWSFZJBCA-GHMZBOCLSA-N 309.395 0.277 0 50 DBAA Cc1c(CC(=O)N2CCCN(S(C)(=O)=O)CC2)cnn1C 331478718 PKJXVNDZFHTRDA-UHFFFAOYSA-N 314.411 -0.235 0 50 DBAA Cc1ccn(C[C@](C)(O)C(=O)N2CC(n3cncn3)C2)c(=O)c1 364814108 QZXRRASVTHTNOT-HNNXBMFYSA-N 317.349 -0.417 0 50 DBAA Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CC(=O)N(C)C[C@H]1C 782882346 XWBITWJWHVSJAU-SECBINFHSA-N 317.349 -0.437 0 50 DBAA CO[C@@H]1CCCCN(CC(=O)N2CC(=O)N(C3CC3)C2)C1=O 886077768 IJADWWFXVPSLMV-GFCCVEGCSA-N 309.366 -0.195 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)N2C[C@H](O)[C@@H](F)C2)cs1 1616097165 VXJNACIKRGODRO-YUMQZZPRSA-N 308.356 -0.189 0 50 DBAA O=C(N[C@H]1CCO[C@H](CO)[C@H]1O)c1cnc2ccccc2n1 1857675005 HIQQMCTUOLMEBV-YUTCNCBUSA-N 303.318 -0.130 0 50 DBAA C[C@]1(C(=O)N=c2nc[nH]n2-c2ncccn2)CCCS1(=O)=O 1875315937 OBMIIDBWAWLCIY-GFCCVEGCSA-N 322.350 -0.615 0 50 DBAA Cc1nonc1C(=O)c1no[n+]([O-])c1C(=O)c1nonc1C 2952539 SQLHBKAPFSXNIO-UHFFFAOYSA-N 306.194 -0.847 0 50 DBAA C[C@H](NC(=O)Cn1ncc(N(C)C)cc1=O)c1ccncn1 20538031 QTGZOEHYXBQXFT-JTQLQIEISA-N 302.338 -0.023 0 50 DBAA NC(=O)C1(NC(=O)c2cn(C[C@@H]3CCCNC3)nn2)CCCC1 67677900 UFIWPIKUPWMICI-LLVKDONJSA-N 320.397 -0.194 0 50 DBAA NCCN1C(=O)CC[C@@H]2CN(C(=O)Cn3cncn3)CC[C@@H]21 216912946 RAFZSTONUNAMNB-NEPJUHHUSA-N 306.370 -0.924 0 50 DBAA CN1CC(=O)N(CCCC(=O)N2CCN3CCOC[C@H]3C2)C1=O 371794928 JFIVWCZRTDETBJ-GFCCVEGCSA-N 324.381 -0.796 0 50 DBAA Cc1nnnn1CCC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2C 584888999 WOOXGRYNKGFKJU-NEPJUHHUSA-N 306.370 -0.159 0 50 DBAA NC(=O)[C@@]1(N2CCN(C(=O)C3(O)CCCC3)CC2)CCOC1 886078440 ZTUGDINVPSLNEI-CQSZACIVSA-N 311.382 -0.920 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCc1ccn(C)n1)C2 952850362 LPZYUGKEUYGDQE-WBMJQRKESA-N 320.393 -0.036 0 50 DBAA NC(=O)CO[C@H]1COCC[C@@H]1NC(=O)c1n[nH]c2c1CCCC2 1565512321 JLDUKJYJGNZAJA-RYUDHWBXSA-N 322.365 -0.322 0 50 DBAA O=C1N[C@H]2C[C@@H]1N(C(=O)CN1CCOc3ccccc3C1)C2 1857667585 XVHXRWORTFIFKK-STQMWFEESA-N 301.346 -0.020 0 50 DBAA CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cccc3nnnn13)C2 1875245154 MELPBXVUUOAJSC-QWRGUYRKSA-N 302.338 -0.473 0 50 DBAA C=CC(=O)N(C)CC(=O)NCCN1C(=O)NC2(CCCC2)C1=O 1875366309 VKHISMJYFBRQCQ-UHFFFAOYSA-N 322.365 -0.388 0 50 DBAA COc1cc(NC(=O)CCn2cnnn2)cc(-n2cnnn2)c1 2783985 WRGBRXBLAAINKK-UHFFFAOYSA-N 315.297 -0.314 0 50 DBAA COc1ncc(C(=O)N2CCN3CCN(C)C(=O)[C@H]3C2)cn1 65381905 RTRCXGMZXZLYBO-LLVKDONJSA-N 305.338 -0.916 0 50 DBAA CC(C)(C(=O)N[C@@H]1COCC[C@@H]1OCC(N)=O)N1CCCC1 220122003 MPYAFFJHSHKEMI-NEPJUHHUSA-N 313.398 -0.364 0 50 DBAA CNC(=O)C1(C(=O)N2CCN(Cc3noc(C)n3)CC2)CC1 602161355 AZLVGLIEMVFMFF-UHFFFAOYSA-N 307.354 -0.452 0 50 DBAA CCOC(=O)CCNS(=O)(=O)c1cncc(C(=O)OC)n1 1615586463 NKGYKLMCJBPTSF-UHFFFAOYSA-N 317.323 -0.505 0 50 DBAA Cc1nn2ncccc2c1C(=O)N1C[C@@H]2CNC[C@]2(CO)C1 1772706190 PBVIBTCTKGSHKF-XHDPSFHLSA-N 301.350 -0.308 0 50 DBAA NS(=O)(=O)C1CCN(C(=O)c2ccc3c[nH]nc3n2)CC1 1775981186 AXYXSHIDUCKULS-UHFFFAOYSA-N 309.351 -0.149 0 50 DBAA Cc1nc(=N)[nH]cc1C(=O)N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1 1857733126 WPFQCBVPRPKPEG-SRVKXCTJSA-N 321.381 -0.849 0 50 DBAA Cn1nc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c2ccccc21 2100545547 VPLYDLLTECKDBR-WGEPELCKSA-N 303.318 -0.170 0 50 DBAA O=C(c1cn(CCN2CCNCC2)nn1)N1CCC[C@H](O)CC1 77428773 KPLQUEPZJNIITE-ZDUSSCGKSA-N 322.413 -0.830 0 50 DBAA Nc1cc(N2CCN(C(=O)c3ccc[nH]3)C[C@H](O)C2)ncn1 97413384 XVBPWQODCAUGQK-SNVBAGLBSA-N 302.338 -0.290 0 50 DBAA CN(C)[C@@H]1[C@@H](NC(=O)c2ccn3nnnc3c2)[C@H]2CCO[C@H]21 222933590 WVJYVSUEVKYHNE-GWNIPJSYSA-N 302.338 -0.428 0 50 DBAA CCNC(=O)N1CCN(C(=O)c2ccnc3c2nnn3C)CC1 283071946 DBHKKLOPYGUEBV-UHFFFAOYSA-N 317.353 -0.149 0 50 DBAA O=S(=O)(N[C@@H]1CNCC[C@@H]1O)c1ccc(-c2cc[nH]n2)o1 1565507447 NWVDWVBZHLDNJP-ZJUUUORDSA-N 312.351 -0.329 0 50 DBAA COCCn1nnc([C@H]2CN(C(=O)c3ccc[nH]3)CCO2)n1 1857719217 HFEQHWVLUUTFBX-LLVKDONJSA-N 306.326 -0.139 0 50 DBAA COCCn1cncc1CNC(=O)[C@H]1CCc2ncnn2C1 1857730617 XNOKNYRXTUIMBW-NSHDSACASA-N 304.354 0.000 0 50 DBAA Cn1nc(C(=O)N[C@@]23CC[C@@H](C2)[C@H](O)[C@@H]3O)c2c1CCOC2 2325803947 LQKQLJOPWLUQNF-LSNAPOMHSA-N 307.350 -0.503 0 50 DBAA CCc1nccn1CCC(=O)N1CCO[C@@H](c2nnn(C)n2)C1 2356137144 HDAGJIUHXWUVPR-LLVKDONJSA-N 319.369 -0.041 0 50 DBAA COCCN(Cc1cnn(C)c1)C(=O)[C@@]12CNC[C@@H]1CN(C)C2 65396593 KOMIAPVDXWZMBP-GDBMZVCRSA-N 321.425 -0.454 0 50 DBAA CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccc(=O)[nH]c1)C2 71589427 PEOVJDAYLHCTKD-UHFFFAOYSA-N 315.333 -0.277 0 50 DBAA Cc1cc(N2CCC3(CC2)NC(=O)C[C@H]3C(=O)O)nc(N)n1 95360528 VHIALAUFTRBTPY-VIFPVBQESA-N 305.338 -0.073 0 50 DBAA Cn1ccc(NC(=O)CN2CCc3c(c(CO)nn3C)C2)n1 244708101 KNMCQADPSJSAII-UHFFFAOYSA-N 304.354 -0.357 0 50 DBAA O=C1CC[C@H](C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)N1 247850084 GLICFWKBLIUUCV-YNEHKIRRSA-N 311.382 -0.882 0 50 DBAA CO[C@H]1C[C@H](C(=O)NCCc2ccc[nH]2)N(S(C)(=O)=O)C1 366063047 XMNGQLUUHSGFMH-NWDGAFQWSA-N 315.395 -0.278 0 50 DBAA CN1CCN(S(=O)(=O)NCC2(Cn3cccn3)CC2)CC1 534650584 CPGRKROHRIUZRY-UHFFFAOYSA-N 313.427 -0.255 0 50 DBAA CNC(=O)C[C@]1(O)CCCN(C(=O)c2ccc(NC)nc2)C1 644035706 WWVAHQUACQPMIY-OAHLLOKOSA-N 306.366 0.227 0 50 DBAA CN1CCN(C)[C@H](CNc2nccc(N3CCOCC3)n2)C1 676309791 HRHIKTDPAZRJQU-CYBMUJFWSA-N 306.414 -0.029 0 50 DBAA COc1cc(F)cc(F)c1S(=O)(=O)NC[C@H](O)C(=O)O 1607170226 BOZNAGHIAPSUKS-ZETCQYMHSA-N 311.262 -0.303 0 50 DBAA COCC[C@H](CO)NC(=O)CNc1ncnc(Cl)c1N 1615547750 DEGGMFNGPFEFPB-SSDOTTSWSA-N 303.750 -0.362 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)C3(O)CCN(C)CC3)C[C@H]2O)on1 1704338837 ZVRZQWCLQNDKMN-TZMCWYRMSA-N 323.393 -0.198 0 50 DBAA COC(=O)Cn1c(=O)c(=O)n(CC(=O)OC)c2ccccc21 1426990 SVGOBWKEWJAXOI-UHFFFAOYSA-N 306.274 -0.491 0 50 DBAA CN1C[C@H]2CN(C(=O)CCCN3C(=O)CN(C)C3=O)C[C@H]2C1 192501128 RARZMJWTCYMFHY-TXEJJXNPSA-N 308.382 -0.319 0 50 DBAA Cc1ccn2c(C(=O)NCCOc3nonc3C)nnc2n1 215245727 KQBAEJRJLOTPRB-UHFFFAOYSA-N 303.282 -0.067 0 50 DBAA Cc1c[nH]c(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)N(C)C)n1 222346239 ALINBKXLTDUBLG-GHMZBOCLSA-N 310.354 -0.290 0 50 DBAA O=C(NCCn1cncn1)[C@H](Cc1ccccc1)n1cnnn1 223277967 YZUSHBYOCAZMDU-ZDUSSCGKSA-N 312.337 -0.135 0 50 DBAA Cn1ncnc1[C@H]1COCCN1C(=O)c1cc2n(n1)CCO2 365640674 CIILKDXBKXNGBU-SNVBAGLBSA-N 304.310 -0.382 0 50 DBAA Cn1nccc1[C@H](NS(=O)(=O)C[C@@H]1CCCO1)C(=O)O 402650188 LNZSEQPXNJDFRK-WPRPVWTQSA-N 303.340 -0.356 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C3(OC)CCCC3)C2)C1 888098234 HVLHBXZMTRFEMS-LLVKDONJSA-N 323.393 -0.249 0 50 DBAA CO[C@H]1CCNC[C@H]1NC(=O)CSc1nnc(N)s1 1616158843 JNLGDPHBDUFIGS-RQJHMYQMSA-N 303.413 -0.295 0 50 DBAA Cn1nc(CNC(=O)[C@@H]2CCO[C@@H]2CN)c2ccccc2c1=O 1875287638 SNZSKGHDWKKNQC-TZMCWYRMSA-N 316.361 -0.087 0 50 DBAA O=C(c1cc(O)nc(C2CC2)n1)N1C[C@@H]2C[C@H](C1)[C@H](O)[C@@H]2O 1875332668 DHTUSUVGSZZSPJ-JDNZLRHBSA-N 305.334 -0.127 0 50 DBAA COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cn1ccccc1=O 2325711546 WXAOZSLHBPGFCM-NSHDSACASA-N 304.306 -0.528 0 50 DBAA Cn1[nH]cnc1=NCCNC(=O)c1cnc(-c2cccnc2)nc1 2356162712 PSMYDARVFWIPNN-UHFFFAOYSA-N 324.348 -0.069 0 50 DBAA C[C@]1(NC(=O)N[C@@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1 1232723 GZHRVYXTBFWKGI-SCZZXKLOSA-N 310.397 -0.950 0 50 DBAA CC1=NN(CCCO)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 4316636 KQKQZGBWUZTNML-UHFFFAOYSA-N 306.326 -0.988 0 50 DBAA NS(=O)(=O)c1ccc(NC(=O)C[S@](=O)CC(=O)O)cc1 5715368 CDPCAGDLTYBLMC-LJQANCHMSA-N 320.348 -0.894 0 50 DBAA Cc1nnc([C@@H](C)NC(=O)C[C@@H]2C(=O)NCCN2C(C)C)[nH]1 39551749 SDBICLSVVCTZFA-MWLCHTKSSA-N 308.386 -0.111 0 50 DBAA Cc1cc(=O)c(C(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2C(C)C)c[nH]1 91781378 ZURAVDDOTCGCNI-OLZOCXBDSA-N 320.393 -0.145 0 50 DBAA C[C@H]1C[C@@H](NC(=O)Cn2cnnn2)C(=O)N1c1ccccc1 172779774 QLKQGVVBIBOZBZ-CMPLNLGQSA-N 300.322 -0.017 0 50 DBAA O=C(NCCN1CCOCC1)NCc1ccc2[nH]c(=O)[nH]c2c1 181530704 PVBFRCSJLNQPJH-UHFFFAOYSA-N 319.365 -0.012 0 50 DBAA Cc1ccn2c(=O)c(C(=O)N3CCO[C@@H](C(=O)O)C3)cnc2c1 262966103 KWHJGWWFOVEAKC-LLVKDONJSA-N 317.301 -0.071 0 50 DBAA CCc1cc(N2CCN(C(=O)[C@@H]3CNCCO3)CC2)ncn1 299759106 NUVYMKKWVWTQKO-ZDUSSCGKSA-N 305.382 -0.324 0 50 DBAA Cc1cc(C(=O)N[C@H]2COC[C@H]2n2ccnn2)ncc1C(N)=O 424113884 PACHLVFPBGQCQM-NWDGAFQWSA-N 316.321 -0.550 0 50 DBAA O=C(NCC1(n2cncn2)CC1)C12OC3[C@H]4COC[C@H]3[C@H]1[C@H]42 1875404591 NXQMEHSOEYFZKR-KKNFUJCASA-N 302.334 -0.457 0 50 DBAA CO[C@H](CN1[C@H](C)C(=O)N(C)S1(=O)=O)[C@@H]1CCCOC1 2325794818 SEHFUHRBYWXDHU-GMTAPVOTSA-N 306.384 -0.165 0 50 DBAA Cc1cc(NC(=O)CCNC(=O)[C@H]2CNCC(=O)N2)ccc1F 71763269 LNLTUWAEIOYALI-GFCCVEGCSA-N 322.340 -0.333 0 50 DBAA O=C(CN1CCOC1=O)NCc1cccc(-c2nnn[nH]2)c1 223387936 FFEBTOXHKLKZSX-UHFFFAOYSA-N 302.294 -0.065 0 50 DBAA Cc1noc(CCNS(=O)(=O)N2CCC[C@@H](C(=O)O)C2)n1 231881856 HUTRZNXSAYBGJP-SECBINFHSA-N 318.355 -0.448 0 50 DBAA C[C@@H]1CN(C(=O)[C@H]2CCCN(C(N)=O)C2)C[C@H]1N1CCOCC1 247230442 WVVKTZAQXQWXON-HZSPNIEDSA-N 324.425 -0.044 0 50 DBAA COC(=O)c1ccccc1CN1CCN2C(=O)C(=O)NC[C@@H]2C1 271227478 BDYZLHYXYINPCB-GFCCVEGCSA-N 317.345 -0.384 0 50 DBAA CNC(=O)[C@H]1Cc2ccccc2CN1CCCS(N)(=O)=O 365146882 YRELVSWRDGHYAA-CYBMUJFWSA-N 311.407 -0.162 0 50 DBAA CN(C)S(=O)(=O)N1CCCN(CCO[C@H]2CCOC2)CC1 930519787 BBQPRXOEJGWZOE-ZDUSSCGKSA-N 321.443 -0.394 0 50 DBAA N=c1nc2c(c[nH]1)CN(C(=O)[C@]13CNC[C@@]1(F)CCOC3)CC2 2325795374 CFTHNZVZWSZQNC-CABCVRRESA-N 321.356 -0.508 0 50 DBAA Cc1cn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O 1610269 WVNRRNJFRREKAR-JGVFFNPUSA-N 306.211 -0.368 0 50 DBAA in-vivo NS(=O)(=O)c1ccc(CCNC(=O)COCC(=O)O)cc1 17053708 LQHXTBGFRRXBAW-UHFFFAOYSA-N 316.335 -0.906 0 50 DBAA CN(C[C@@H]1COCCO1)C(=O)Cn1ncc(N(C)C)cc1=O 19219841 ZRKSUELXXNSBDJ-GFCCVEGCSA-N 310.354 -0.817 0 50 DBAA CN1C[C@H]2CN(S(=O)(=O)N3CCCC3)C[C@@]2(C(=O)O)C1 65394195 IONQUFTXDZJXMO-JQWIXIFHSA-N 303.384 -0.725 0 50 DBAA O=C([C@H]1C[C@H](F)CN1)N1CCN(c2ccc3nncn3n2)CC1 188761512 DHPKOIIXBAOEAS-WDEREUQCSA-N 319.344 -0.527 0 50 DBAA CCO[C@H]1CN(C(=O)CCn2c(C)cc(C)nc2=O)C[C@@H]1O 218929244 IVEGIRQZSRMCNG-STQMWFEESA-N 309.366 -0.142 0 50 DBAA O=C(c1cnc[nH]1)N1CCC2(CCN(CCO)C[C@H]2CO)CC1 219619316 DZHYRXMEZRJQDO-ZDUSSCGKSA-N 322.409 -0.061 0 50 DBAA CN(CC(=O)NCCc1nc(N)cc(O)n1)Cc1cccnc1 219625668 RDGBWGWKUQJMMZ-UHFFFAOYSA-N 316.365 -0.050 0 50 DBAA NC(=O)c1cncc(N2CC[C@H]3OCc4cnnn4[C@H]3C2)n1 299797347 NONZKYMFWNGPNS-WDEREUQCSA-N 301.310 -0.483 0 50 DBAA O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1ccc2c(c1)CCCO2 584890049 MRBUCDHOHZDYJF-VXGBXAGGSA-N 311.359 -0.101 0 50 DBAA CNC(=O)C[C@]1(O)CCCN(c2ccc3nc(C)nn3n2)C1 643721365 YGAIIAVJIZFWDX-CQSZACIVSA-N 304.354 -0.100 0 50 DBAA Cc1cc(O)nc(CCNC(=O)Cc2c(C)nc(O)nc2O)n1 670449788 PMHNDIUBKCLOJP-UHFFFAOYSA-N 319.321 -0.098 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)CC3(O)CCC3)C2)C1 685942202 LXZAOFSYJRBXIZ-SNVBAGLBSA-N 309.366 -0.903 0 50 DBAA CCS(=O)(=O)NC[C@H](C)NCCc1nc(C)cc(O)n1 823412683 CXTVASJAHFNJES-JTQLQIEISA-N 302.400 -0.049 0 50 DBAA O=C(Cn1ccc(=O)cc1)N1CC[C@@H]2OCc3cnnn3[C@@H]2C1 1076046554 QYKOUZFSQVMJLA-KGLIPLIRSA-N 315.333 -0.188 0 50 DBAA CN1CC2(CCN(C(=O)CNC(=O)c3ncccc3O)C2)C1 1362479219 FBNFYYFDXLELFF-UHFFFAOYSA-N 304.350 -0.319 0 50 DBAA CNc1ncccc1C(=O)N1CCO[C@@H](c2nnnn2C)C1 2100539662 SDVROOSOBABURJ-SNVBAGLBSA-N 303.326 -0.140 0 50 DBAA COC(=O)[C@@H](C)NC(=O)CNS(=O)(=O)c1ccc(F)cc1 4073602 GNXIJWCMUJLLQY-MRVPVSSYSA-N 318.326 -0.218 0 50 DBAA Cc1cnccc1N1CCCN(C(=O)[C@@H]2CNCC(=O)N2)CC1 77504954 KSIHCVWYSUNYRB-ZDUSSCGKSA-N 317.393 -0.483 0 50 DBAA O=C(CCn1cnnn1)N[C@@H]1COCC[C@H]1Oc1ccccn1 223199108 NXXDWUGSTCBCKO-VXGBXAGGSA-N 318.337 -0.189 0 50 DBAA NC(=O)c1csc(S(=O)(=O)NC[C@@H]2CCNC[C@H]2O)c1 534663942 SEXBIMSYHCXKTG-IONNQARKSA-N 319.408 -0.904 0 50 DBAA CN(Cc1ccnn1C)c1ncnc2c1ncn2C(CO)CO 1875269276 RJIQORVIOFGOGV-UHFFFAOYSA-N 317.353 -0.278 0 50 DBAA C[C@@H](N)c1nocc1C(=O)N=c1cc2n([nH]1)CCN(C)C2=O 1875317400 WXCADUKTBOIEEZ-SSDOTTSWSA-N 304.310 -0.349 0 50 DBAA Cn1nccc1C1(O)CN(S(=O)(=O)[C@H]2C[C@H]3CC[C@H]2O3)C1 1875396567 NCIMGRZLRQQXHZ-MXWKQRLJSA-N 313.379 -0.427 0 50 DBAA CC(=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1319000 MJOQJPYNENPSSS-XQHKEYJVSA-N 318.278 -0.299 0 50 DBAA in-vitro Cc1cc(NC(=O)CN2CCCN(S(C)(=O)=O)CC2)no1 30702493 YGECCHVAMVJBIM-UHFFFAOYSA-N 316.383 -0.111 0 50 DBAA Cc1n[nH]c(C)c1CCNC(=O)[C@H]1CCCN(CC(N)=O)C1 55183184 KMTXQMYWNVEQSL-LBPRGKRZSA-N 307.398 -0.117 0 50 DBAA CC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC(c2ccn[nH]2)CC1 125528598 MJMOYTPPWYSMTN-ZDUSSCGKSA-N 321.381 -0.114 0 50 DBAA NCCOCCOCCOCCOCCOCCOCCN 143898982 SEBZAAOSFDHURG-UHFFFAOYSA-N 324.418 -0.997 0 50 DBAA CCc1cc(CNC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)on1 219942218 CRWAOVIULAPIQF-LLVKDONJSA-N 315.395 -0.028 0 50 DBAA CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1CCCCC1 239038920 FDLAXPMYQUZWTM-XHJNMGKDSA-N 303.355 -0.721 0 50 DBAA biogenic CN(CC(=O)O)[C@H]1CN(C(=O)C[C@H]2CCCCO2)C[C@H]1O 328602958 DKHYODFQPRAPGC-GRYCIOLGSA-N 300.355 -0.466 0 50 DBAA C[C@@H]1CCn2ncc(C(=O)NS(=O)(=O)CC(N)=O)c2C1 408500394 OMQDMCYYGVUZHM-SSDOTTSWSA-N 300.340 -0.990 0 50 DBAA O=C(O)CN1CCN(C(=O)Cc2n[nH]c3ccccc23)CC1=O 534671705 RECGYHKLLZNRIM-UHFFFAOYSA-N 316.317 -0.139 0 50 DBAA CC(C)CO[C@@H](C)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)O 643431326 HHBBXFSTEFROLN-UWVGGRQHSA-N 307.368 -0.242 0 50 DBAA CC1(C)CN(C(=O)[C@]23CNC[C@H]2CCOC3)CC2(CNC2)O1 1775962599 VATWPAFEOCOBAG-WBMJQRKESA-N 309.410 -0.408 0 50 DBAA NC1CC2(C1)[C@@H]1CCCN1CCN2C[C@H](O)CN1CCCC1=O 1875274093 GUPYHFNUILLVDG-DGNOSDGRSA-N 322.453 -0.390 0 50 DBAA O=C(N=c1nc(C2CC2)[nH]s1)C(=O)N1C[C@H]2COC[C@H]2C1 2325760605 OXKIFUCUAQHXNE-DTORHVGOSA-N 308.363 -0.119 0 50 DBAA CNS(=O)(=O)c1ccc(OC)c(N(C)S(C)(=O)=O)c1 5554021 AVLTXUKRQJJUFM-UHFFFAOYSA-N 308.381 -0.001 0 50 DBAA CN(C[C@H]1COCCO1)C(=O)Cn1ncc(N(C)C)cc1=O 19219846 ZRKSUELXXNSBDJ-LBPRGKRZSA-N 310.354 -0.817 0 50 DBAA Cc1ccc(NCCCNC(=O)CN2C(=O)CNC2=O)nc1 220149121 IKCXEVKWCSAPLP-UHFFFAOYSA-N 305.338 -0.140 0 50 DBAA N[C@H]1CC[C@@H](n2cc(C(=O)N3CCOC[C@@H](O)C3)nn2)CC1 244852509 UTQZXMZOULBWLK-TUAOUCFPSA-N 309.370 -0.446 0 50 DBAA CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2cnn(C)n2)cn1 818598898 XELZADMJVSNHCL-NWDGAFQWSA-N 306.326 -0.392 0 50 DBAA N=c1nn[nH]n1CC(=O)N[C@@H](c1ccccn1)C(F)(F)F 827864055 LWAYYKFDVWJWFP-QMMMGPOBSA-N 301.232 -0.100 0 50 DBAA Nc1ncc(S(=O)(=O)NCCCOC[C@H]2CCCO2)cn1 877870562 BGYAMVNMDXPAGR-SNVBAGLBSA-N 316.383 -0.077 0 50 DBAA CC(C)Cn1c(C(N)=O)nnc1N1CCN([C@H]2CCOC2)CC1 1776006140 MVTDVIRWCCUVAR-LBPRGKRZSA-N 322.413 -0.056 0 50 DBAA CCOC(=O)CNC(=O)CCCCc1c(O)nc(N)[nH]c1=O 5580047 QYXNMWXCGAZCOO-UHFFFAOYSA-N 312.326 -0.550 0 50 DBAA CN(Cc1n[nH]c2c1CCCC2)C(=O)Cc1cc(=O)[nH][nH]c1=O 215878711 IMSXUBAPNMUBSX-UHFFFAOYSA-N 317.349 -0.134 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CC[C@@](O)(c2ccccc2)C1 221393882 ADGQPSVRMNHBLA-HNNXBMFYSA-N 303.318 -0.342 0 50 DBAA O=C(O)[C@H]1[C@H]2C=C[C@@]3(CN(CCCN4CCOCC4)C(=O)[C@H]13)O2 242687744 UUKNQAYEDYLCKR-DVZHBHJUSA-N 322.361 -0.425 0 50 DBAA CS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCCNC2=O)C1 247562314 ZCYADEGYOYIWKS-MNOVXSKESA-N 317.411 -0.557 0 50 DBAA CCN1C(=O)[C@H]2CN(c3ccc4nnc(C)n4n3)CCN2C1=O 364867263 DKVDETPIEMCXHN-SNVBAGLBSA-N 315.337 -0.095 0 50 DBAA CN1C(=O)CN(NC(=O)[C@]2(O)CCc3ccccc3C2)C1=O 370270343 IRAVLSKZNIGDEA-HNNXBMFYSA-N 303.318 -0.168 0 50 DBAA C[C@H](C(=O)N1CCN(c2cnn(C)c2)CC1)S(C)(=O)=O 408281364 UPQDJZUHFSYADA-SNVBAGLBSA-N 300.384 -0.498 0 50 DBAA O=C1NCCC[C@@H]1C(=O)N1CCC(O)(CN2CCCC2)CC1 584900758 ZYLPMRJOJZJONU-ZDUSSCGKSA-N 309.410 -0.038 0 50 DBAA COC1(c2ccccc2)CN(C(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)C1 614806094 MZOCSDQUKREVFZ-RBSFLKMASA-N 319.357 -0.217 0 50 DBAA CN(CCNC(=O)CCCN1CCCCC1=O)S(C)(=O)=O 952983548 URRZXBMYZZHFKB-UHFFFAOYSA-N 319.427 -0.213 0 50 DBAA CC(=O)N1CC(C(=O)N2CC[C@@H](CNC(=O)[C@H]3CCCO3)C2)C1 982688499 XILQJSQMWNCOMQ-GXTWGEPZSA-N 323.393 -0.392 0 50 DBAA CCNC(=O)CC(=O)NC[C@H]1CCCN1C(=O)c1cn[nH]c1 1581242601 LORCZLLULNBHRE-LLVKDONJSA-N 307.354 -0.343 0 50 DBAA N[C@@H]1C[C@H](C(=O)NC2CCN(c3cccnn3)CC2)C[C@H]1O 1857722073 AVRWOBQRVVEHBW-CYZMBNFOSA-N 305.382 -0.340 0 50 DBAA COC(=O)CN[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 19592502 ISKUCXCCXDIVRI-LLVKDONJSA-N 320.301 -0.132 0 50 DBAA CN1C[C@H]2CNC[C@@]2(C(=O)NCCSc2nccn2C)C1 65527792 KFVGBCFFFSWIIM-BXUZGUMPSA-N 309.439 -0.220 0 50 DBAA O=C(c1cnccn1)N1CCC(N2CCOC[C@H](O)C2)CC1 77436519 BMRNWNYJDZQNLD-CYBMUJFWSA-N 306.366 -0.226 0 50 DBAA O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCO)C2 91595490 PEBUUPWRVAHVPA-NWDGAFQWSA-N 304.350 -0.078 0 50 DBAA C[C@@](O)(CNC(=O)c1cn(CC(N)=O)nn1)C1CCCCC1 190496061 IPRIVFPXTYRMQL-CQSZACIVSA-N 309.370 -0.176 0 50 DBAA N[C@@]1(C(=O)O)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 229268968 YRDODNOTGIJIGW-NSHDSACASA-N 315.307 -0.229 0 50 DBAA C[C@H]1CC[C@@H](C)N1CCN1CCN(C(=O)[C@@H]2COCCN2)CC1 237607158 RCAHBZDEZSFLEJ-XHSDSOJGSA-N 324.469 -0.008 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(C(=O)c2cc(Cl)c[nH]2)CCO1 276242689 FMARVFPMZCVQBE-JTQLQIEISA-N 314.773 -0.074 0 50 DBAA CNC(=O)C[C@@]1(O)CCCN(C(=O)c2ccc(NC)nc2)C1 644035705 WWVAHQUACQPMIY-HNNXBMFYSA-N 306.366 0.227 0 50 DBAA COC(=O)CCN(CCC(=O)OC)CCN1CCOCC1 1565504908 DSEFIUVEVRXHRG-UHFFFAOYSA-N 302.371 -0.253 0 50 DBAA C[C@H]1NCC[C@@H]1NC(=O)N(C)[C@@H]1CCN(S(C)(=O)=O)C1 2325806797 HBNIJGLPYMLYSR-MXWKQRLJSA-N 304.416 -0.588 0 50 DBAA CC(=O)OC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC(C)=O 22015942 MCJVFHMQJWNARW-PREPNJAASA-N 304.295 -0.282 0 50 DBAA COCCOCC(=O)N1C[C@H]2CCN(C)C[C@@]2(C(=O)O)C1 219819307 QNIQWEZGTFKLFZ-BXUZGUMPSA-N 300.355 -0.486 0 50 DBAA O=C(CN1CCCCC1=O)N[C@H]1COC[C@@H]1N1CCOCC1 534651051 DETXOFZPKAKOOL-STQMWFEESA-N 311.382 -0.785 0 50 DBAA CC(C)(C)[C@H](Cn1ccnc1)NC(=O)CNS(C)(=O)=O 670460380 ORTBEUWVDAQQIG-JTQLQIEISA-N 302.400 -0.037 0 50 DBAA C[C@H](CS(C)(=O)=O)N1CCC2(CC1)CN(C)C(=O)CO2 670474348 HUIWAIZOVXCBRU-LLVKDONJSA-N 304.412 -0.257 0 50 DBAA Cc1cccc([C@@H]2C(=O)NCCN2C(=O)c2nnn(C)n2)c1 893042446 VBAGQSMYYFZOMT-LLVKDONJSA-N 300.322 -0.168 0 50 DBAA COCC(=O)N1CC[C@H](Nc2ncc(F)c(OC)n2)[C@@H](O)C1 1565513741 RKRHUQKNIQCWMN-UWVGGRQHSA-N 314.317 -0.356 0 50 DBAA COC(=O)/C=C/CNC(=O)CN(C)c1ncnc2[nH]cnc12 1875273373 SUYVXRWAVXWUKU-ONEGZZNKSA-N 304.310 -0.366 0 50 DBAA C[C@@H]1CN(C(=O)CCn2cc(S(N)(=O)=O)cn2)C[C@@H](C)N1 153540306 UPTFIBZZIXTJCY-NXEZZACHSA-N 315.399 -0.871 0 50 DBAA CS(=O)(=O)N1CCC(CNC(=O)Cn2cccn2)CC1 330446880 WITVEPQVCPDKAT-UHFFFAOYSA-N 300.384 -0.329 0 50 DBAA CN(C)S(=O)(=O)CCN=c1cc([C@@H]2CCOC2)nc(N)[nH]1 426716292 ZOXKFKOTJNEPHB-SECBINFHSA-N 315.399 -0.712 0 50 DBAA CS(=O)(=O)NCC(=O)N1CCC[C@H](CN2CCCC2)C1 584885993 YJBNZOIUPQHKEH-GFCCVEGCSA-N 303.428 -0.130 0 50 DBAA NC(=O)Cc1nc(-c2cnc3cccnn23)n([C@@H]2CCOC2)n1 1857667621 AVVPWRXRZJYUIQ-SECBINFHSA-N 313.321 -0.023 0 50 DBAA COC(=O)c1cc(=N)[nH]c(N2Cc3nc(C)n(C)c(=O)c3C2)n1 1857677732 BNIJGYUNIAIRNR-UHFFFAOYSA-N 316.321 -0.402 0 50 DBAA CN1CC[C@H](O)[C@H](C(=O)N2CCCN(c3ncccn3)CC2)C1 2356161940 QOCQUUJFPQSGOI-KGLIPLIRSA-N 319.409 -0.172 0 50 DBAA CC(C)OCCN1CCN(C(=O)Cn2ccc(O)nc2=O)CC1 266827461 YIYPCKHVOVYACY-UHFFFAOYSA-N 324.381 -0.482 0 50 DBAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CN1C(=O)CNC1=O 299744696 UHCOJCCDJWHZJC-GUBZILKMSA-N 309.322 -0.218 0 50 DBAA Cn1c(N2CCC[C@@](F)(CO)C2)nc2c1c(O)nc(=O)n2C 376175483 WTVOZYQDLSADNI-ZDUSSCGKSA-N 311.317 -0.327 0 50 DBAA C[C@@H](C(=O)NC(=O)NC1CC1)N1CCC[C@@](O)(CC(N)=O)C1 591645215 OCXXNQJFXZVYCJ-LKFCYVNXSA-N 312.370 -0.935 0 50 DBAA CO[C@@H]1COCC[C@@H]1CC(=O)NS(=O)(=O)N1CCCC1 835099542 YYEUEHVESAIMJJ-GHMZBOCLSA-N 306.384 -0.115 0 50 DBAA CCn1nnc(C)c1CN1CCN([C@]2(C(N)=O)CCOC2)CC1 886094073 QRVWQFQQMBMGBM-OAHLLOKOSA-N 322.413 -0.632 0 50 DBAA COC(=O)c1cc(NC(=O)[C@H]2CCS(=O)(=O)C2)nn1C 1438511714 UDNSXCIGXGWPAX-ZETCQYMHSA-N 301.324 -0.420 0 50 DBAA O=C([C@H]1CCn2nccc2C1)N1CCN(c2nc[nH]n2)CC1 1857736735 STFSIPZUSUPDDX-NSHDSACASA-N 301.354 -0.088 0 50 DBAA C[C@H]1C[C@H]1C(=O)N1CC(N(C)C(=O)C2=NN3CCCN=C3N2)C1 1875331730 AKTIFEMGJVSXAM-GXSJLCMTSA-N 318.381 -0.710 0 50 DBAA OC[C@H]1O[C@@H](SCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O 4282257 ZNAMMSOYKPMPGC-HTOAHKCRSA-N 300.376 -0.238 0 50 DBAA in-vitro CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cn1cc(Cl)c(C)n1 67491230 RKORXVMUXIIKPS-ONGXEEELSA-N 313.789 -0.091 0 50 DBAA CN(Cc1ccc2nsnc2c1)C(=O)Cn1nnnc1N 67908611 HDKRRLZGDXTMFX-UHFFFAOYSA-N 304.339 -0.081 0 50 DBAA COCC(=O)NCC[C@H]1CN(c2cnn(C)c(=O)c2)CCO1 72166486 DGZWXPBVIINZQB-LBPRGKRZSA-N 310.354 -0.862 0 50 DBAA Cn1c(Cn2cncn2)nnc1C1CCN(C(=O)CO)CC1 92046820 SOULDFWLUVLEKZ-UHFFFAOYSA-N 305.342 -0.847 0 50 DBAA CCn1ncc(CNC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)c1C 219905620 IIXKJMREBVWCTE-UHFFFAOYSA-N 305.338 -0.245 0 50 DBAA CCc1nc(CN2CCC3(CC2)N=C(N(C)C)NC3=O)n[nH]1 299789287 ZMDKQDJXSIWSER-UHFFFAOYSA-N 305.386 -0.251 0 50 DBAA Cc1n[nH]nc1C(=O)N1CCc2nc(C)n(C)c(=O)c2CC1 299790354 BBSXGDDMIBHOPR-UHFFFAOYSA-N 302.338 -0.244 0 50 DBAA C=CC(=O)N1CCc2nn(CC(=O)N3CCCC3)c(=O)cc2C1 328600316 WTMUCZCKVVBXEM-UHFFFAOYSA-N 316.361 -0.064 0 50 DBAA COCCN(CCC(=O)OC(C)(C)C)C(=O)Cn1cnnn1 890661930 NYGMPXFDRSVRDZ-UHFFFAOYSA-N 313.358 -0.120 0 50 DBAA Cc1cc(C(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)no1 1704345488 XYJSZLDUHIBBDV-ONGXEEELSA-N 317.367 -0.381 0 50 DBAA NS(=O)(=O)c1ccnc(NS(=O)(=O)c2cccnc2)c1 1875339963 FONUFURKJKSAKR-UHFFFAOYSA-N 314.348 -0.075 0 50 DBAA COc1cccc(OCC(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1 1940196065 HSHKZFBHMVCOOY-QHSBEEBCSA-N 309.318 -0.283 0 50 DBAA CNC(=O)Cc1cnc(NC(=O)c2nc(OC)n(C)n2)s1 2100534866 XRBJPBHBJCJVDL-UHFFFAOYSA-N 310.339 -0.179 0 50 DBAA COC(=O)c1cccc(CN2CCO[C@H](c3nnnn3C)C2)n1 2100556427 MYGAYWCPQCZIOC-LBPRGKRZSA-N 318.337 -0.035 0 50 DBAA COCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C 1839590 SKPLUIJEVGJUPN-UHFFFAOYSA-N 317.143 -0.157 0 50 DBAA COCC(=O)N1CCC(C(=O)NCCCn2ccnn2)CC1 95374311 GFWSVGULMKYBJV-UHFFFAOYSA-N 309.370 -0.331 0 50 DBAA OCC(CO)N[C@H]1C[C@@H](c2cc(N3CCOCC3)ncn2)C1 244659892 HKRTVBAWPNMPRY-TXEJJXNPSA-N 308.382 -0.498 0 50 DBAA CN1CCC(N2CC[C@H](N(C)CCN3C(=O)CNC3=O)C2)CC1 363478987 FANHWKVTEJFFEP-AWEZNQCLSA-N 323.441 -0.362 0 50 DBAA CNS(=O)(=O)CC(=O)N1CCN(CC(C)C)C(=O)[C@@H]1C 408375233 JYQOSCYGEQTNJS-JTQLQIEISA-N 305.400 -0.749 0 50 DBAA NCCOc1ccc(F)cc1C(=O)NCCN1CCNC1=O 426398293 ZXHLORIITFNJEC-UHFFFAOYSA-N 310.329 -0.082 0 50 DBAA CN(C)C[C@@H]1COCCN(C(=O)NCCCc2nn[nH]n2)C1 426535140 KZIAYNWBKAXSLH-NSHDSACASA-N 311.390 -0.648 0 50 DBAA C[C@H]1C[C@@H](N2CCOCC2)CN1C(=O)NCc1nnn(C)n1 576370953 UVFLXSNWASLJBQ-WDEREUQCSA-N 309.374 -0.785 0 50 DBAA CCCNS(=O)(=O)N[C@@H](C)c1nc(C(=O)OCC)n[nH]1 585115397 YLLCPJJTKBTUCU-ZETCQYMHSA-N 305.360 -0.124 0 50 DBAA Cn1cnc(S(=O)(=O)N[C@@]2(CC(=O)O)CCCOC2)c1 1610611574 YXDWTDDFYBUHDX-LLVKDONJSA-N 303.340 -0.278 0 50 DBAA CCCN(CC(=O)NC)S(=O)(=O)C[C@@H]1COCC(C)(C)O1 1615587837 SMCOSSXPSOINSH-NSHDSACASA-N 322.427 -0.032 0 50 DBAA O=C(c1ccccc1CN1CCOCC1)N1CCNC[C@@H](O)C1 1875276627 JTZCTKBSGGORRI-OAHLLOKOSA-N 319.405 -0.075 0 50 DBAA Nc1nc2c(c(=O)[nH]1)CCN(C(=O)COC[C@@H]1CCCCO1)C2 71589745 NOOQXWMEBPIHQF-JTQLQIEISA-N 322.365 -0.178 0 50 DBAA CCN(CC)CCN1CCN(C(=O)c2cc[nH]n2)C[C@H](O)C1 97402392 HPOARUDNPJPBMK-CYBMUJFWSA-N 309.414 -0.130 0 50 DBAA O=C(NCCN1CCOCC1)c1ccc(Cn2cnnn2)cc1 97532251 HETYORUAULEWMS-UHFFFAOYSA-N 316.365 -0.217 0 50 DBAA CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cc(=O)[nH]c(=O)[nH]1 219113012 WTUGSESKBHQOSK-NEPJUHHUSA-N 323.349 -0.067 0 50 DBAA Cn1cc(C(=O)N[C@@H]2CCOC[C@H]2OCC2CC2)c(=O)[nH]c1=O 223056511 XZQXSZTXJUBJHC-VXGBXAGGSA-N 323.349 -0.613 0 50 DBAA Cc1noc([C@@H]2CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)n1 299768510 KOCKPQKQZCLRGL-SNVBAGLBSA-N 319.321 -0.035 0 50 DBAA CCN1C(=O)[C@@H]2CN(c3ccc4nnc(C)n4n3)CCN2C1=O 364867260 DKVDETPIEMCXHN-JTQLQIEISA-N 315.337 -0.095 0 50 DBAA CCC[C@](C)(N)C(=O)NC[C@H](CN)NC(=O)[C@](C)(N)CCC 888096947 WXGKMVMOGXTQLV-TUKIKUTGSA-N 315.462 -0.419 0 50 DBAA C[C@]1(O)CCN(C(=O)c2ccccc2-c2nn[nH]n2)C[C@H]1O 1565509853 LINYMPHAXYVJGL-RISCZKNCSA-N 303.322 -0.176 0 50 DBAA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 32911572 IHNHAHWGVLXCCI-LPWJVIDDSA-N 318.278 -0.299 0 50 DBAA CCc1c(C)cc(C(=O)N2C[C@@H](N)C[C@H]2C(=O)NC)c(=O)n1C 67672934 WUNIZCOMYAIJJZ-GWCFXTLKSA-N 320.393 -0.456 0 50 DBAA O=C(O)[C@@H]1CN(Cc2c[nH]nn2)CCN(C2CCOCC2)C1 97805568 CCASOLYYCFTLHV-LLVKDONJSA-N 309.370 -0.198 0 50 DBAA CN1CCC[C@H]1C(=O)N1CCN(C(=O)c2cc[nH]c(=O)c2)CC1 152827752 YTBSZWBNNFWKCY-ZDUSSCGKSA-N 318.377 -0.247 0 50 DBAA CCNc1ncc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2NC(C)=O)cn1 223537777 CDKIVUXJVYLLLQ-YVECIDJPSA-N 319.365 -0.070 0 50 DBAA CCNC(=O)NC(=O)[C@H](C)N1CCN(C[C@H](C)O)C[C@H]1C 241739096 QZYIVRDXLGSRPO-WOPDTQHZSA-N 300.403 -0.393 0 50 DBAA Cc1nnc(CN2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)o1 1704352179 VAFRJBQBYRKYKL-VHSXEESVSA-N 304.372 -0.938 0 50 DBAA NC(=O)NCCC[C@H](N)C(=O)NCc1cccn2nccc12 1772804098 GGELHBFUTNOKSH-NSHDSACASA-N 304.354 -0.274 0 50 DBAA O=C(c1nc2ncccn2n1)N1CCO[C@@H]2C[C@H](CO)C[C@@H]21 1857710012 CZTQVNFFBKARHE-OUAUKWLOSA-N 303.322 -0.264 0 50 DBAA O=C(c1cc(-c2ccc3c(c2)OCO3)[nH]n1)N1CC(O)(CO)C1 1875267889 WIDLHHTVUWTAJV-UHFFFAOYSA-N 317.301 -0.015 0 50 DBAA Cc1ccc(S(=O)(=O)NCCC(=O)NCC(N)=O)c(C)c1 2325719120 ZBKIGVVYNUNLGY-UHFFFAOYSA-N 313.379 -0.427 0 50 DBAA CNS(=O)(=O)CCNc1nc(C)nc2c1CCN(C)CC2 65386808 DXJAISFQQZLQJU-UHFFFAOYSA-N 313.427 -0.223 0 50 DBAA Cc1cc(=O)n(CC(=O)N2CCC[C@](O)(CN(C)C)C2)nc1C 72145670 FKEZDHPXMSFMGS-INIZCTEOSA-N 322.409 -0.225 0 50 DBAA CS(=O)(=O)N1CCN(CC(=O)Nc2nccs2)CC1 96189901 CMQIXSVJJKIDEP-UHFFFAOYSA-N 304.397 -0.341 0 50 DBAA Cn1cc([C@H](NC(=O)C2=NNC(=O)CC2)[C@H]2C[C@H](O)C2)cn1 243893589 ASPLFZIGKWMIRJ-ZDSQKVDBSA-N 305.338 -0.386 0 50 DBAA CC[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)cn1C)C(=O)O 263194902 UAXIGUBEUOGFQL-SECBINFHSA-N 317.367 -0.132 0 50 DBAA CS(=O)(=O)CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccc1 294602848 ZPBGGNRUFAAILB-CYBMUJFWSA-N 324.402 -0.009 0 50 DBAA CN(CCN1C(=O)CCC1=O)[C@H]1CCN(S(C)(=O)=O)C1 328685536 XNKJCFOBMVEJJA-JTQLQIEISA-N 303.384 -0.899 0 50 DBAA CNS(=O)(=O)[C@@H]1CCN(C(=O)CN2CCCCC2=O)C1 372732069 ZRFCMYXNRSDOBN-SNVBAGLBSA-N 303.384 -0.851 0 50 DBAA CCS(=O)(=O)NC1CCN([C@@H](C)c2nnnn2C)CC1 903009429 HYBMOGDQEDEKRS-VIFPVBQESA-N 302.404 -0.325 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cnccn1 1704342109 GUMPOJNKERKZEU-GXSJLCMTSA-N 314.367 -0.887 0 50 DBAA CCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 20026486 KNMARECPOIBKFX-UHFFFAOYSA-N 321.381 -0.324 0 50 DBAA CC(C)(CN1CC[C@H](CNS(C)(=O)=O)C1)N1CCOCC1 67955639 LOFKTMCSMAYCRA-CYBMUJFWSA-N 319.471 -0.032 0 50 DBAA CN1CCN(C(=O)c2ccc(CO)cc2)[C@H]2CS(=O)(=O)C[C@H]21 72433766 WREVSHSGIXXJNL-KGLIPLIRSA-N 324.402 -0.268 0 50 DBAA CC(=O)c1c(C)nn(CCC(=O)N[C@H]2CCNC[C@@H]2O)c1C 216819197 CPJARSSGRCZOIH-STQMWFEESA-N 308.382 -0.068 0 50 DBAA Cc1cnn(C[C@H]2CN(C[C@@H](O)CN3CCOCC3)CCO2)c1 229555006 NIQDNBJNCHHEEH-JKSUJKDBSA-N 324.425 -0.415 0 50 DBAA CCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)CN2CCCC2=O)C1 240971721 UBSWWEMKTQACSV-XYPYZODXSA-N 321.381 -0.225 0 50 DBAA CN1N=C(C(=O)N[C@H]2CCO[C@@H]2c2ccnn2C)CCC1=O 285519742 QJFXCXNOTOWRNN-ZANVPECISA-N 305.338 -0.026 0 50 DBAA O=C(O)[C@@H]1CCN(C(=O)Cn2nnc3ccccc3c2=O)C1 299742196 IPNASCRQHVUMAW-SECBINFHSA-N 302.290 -0.275 0 50 DBAA Cc1cnn(CCNC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)c1 331670468 WFYBHQTVEZAEKN-GFCCVEGCSA-N 314.411 -0.573 0 50 DBAA CN(C)C(=O)CN(CCNC(=O)OC(C)(C)C)C[C@H](O)CO 408522543 BCUQNYSHNVATGH-NSHDSACASA-N 319.402 -0.746 0 50 DBAA CO[C@H]1CCCCN(CC(=O)N2CCn3nc(C)nc3C2)C1=O 888076146 AZGVUTDBXOMFIH-LBPRGKRZSA-N 321.381 -0.044 0 50 DBAA Cc1nnc(CN2CCCN(C(=O)Cn3cnnn3)CC2)s1 980677735 UHTFQJHTLCOCKJ-UHFFFAOYSA-N 322.398 -0.432 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CCc3nc(O)n[nH]3)C[C@@H]2O)on1 2100473625 OUJSQICRQMWPGR-KOLCDFICSA-N 321.337 -0.199 0 50 DBAA CC(=O)N[C@H](C(=O)NS(=O)(=O)c1ccnn1C)C(C)C 2325877346 PEHOYMOUSSZJHJ-JTQLQIEISA-N 302.356 -0.614 0 50 DBAA CS(=O)(=O)NC1=NCN(Cc2ccc3c(c2)OCO3)CN1 40387242 QEJYLTHRGDNTHU-UHFFFAOYSA-N 312.351 -0.359 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCC(=O)N1CCCCCC1 67674109 NWHBIYZIOKITJG-OLZOCXBDSA-N 324.425 -0.157 0 50 DBAA CN(C)S(=O)(=O)CCNC(=O)C(=O)N1CCCCCC1 71730457 QOMBCBOHXOTHDB-UHFFFAOYSA-N 305.400 -0.603 0 50 DBAA CCc1nc(CN(C)C(=O)Cn2ncc(N(C)C)cc2=O)no1 95529567 NRRRDQVFIHYPKS-UHFFFAOYSA-N 320.353 -0.087 0 50 DBAA CN(Cc1ccccc1)C(=O)N1CCN2C(=O)C(=O)NC[C@H]2C1 185892363 OXIAIZBKFQRYFT-ZDUSSCGKSA-N 316.361 -0.119 0 50 DBAA CC(C)Cc1cc(C(=O)NCc2noc(C(N)=O)n2)nc(=O)[nH]1 223621492 SRYWPEIKUQCFQH-UHFFFAOYSA-N 320.309 -0.620 0 50 DBAA O=C(CCN1CCC[C@@](O)(Cn2ccnn2)C1)N1CCOCC1 328926960 FMEISDFEUKGUOJ-HNNXBMFYSA-N 323.397 -0.646 0 50 DBAA O=C(NCC(=O)N1C[C@H](O)C[C@@H]1CO)c1ccc(F)c(F)c1 375077271 AEVBIFPIBGFDBO-NXEZZACHSA-N 314.288 -0.351 0 50 DBAA CCc1noc(CNC(=O)NCCNc2nc(C)cc(O)n2)n1 426372354 SSHYLYAWKBFRHD-UHFFFAOYSA-N 321.341 0.347 0 50 DBAA NS(=O)(=O)C[C@H]1CCN(C(=O)NCCCn2ccnc2)C1 426551760 GNFMDLYWTOWPQR-NSHDSACASA-N 315.399 -0.407 0 50 DBAA O=C1CC[C@H](C(=O)N2CCCC3(CCNCC3)C2)NC(=O)N1 534578879 DRQSTFNTQSLRPZ-LLVKDONJSA-N 308.382 -0.033 0 50 DBAA C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N1CC(F)C1 684475030 IEGNZFYNKMUHIS-CYBMUJFWSA-N 313.329 -0.218 0 50 DBAA N=c1nn[nH]n1CC(=O)N[C@@H](Cn1cccn1)c1ccccc1 827863929 GHFOBFQNWUYWQV-LBPRGKRZSA-N 312.337 -0.160 0 50 DBAA O=C(CCCN1C(=O)CCC1=O)N[C@@H]1CCS(=O)(=O)C1 1124763776 QUUZCKJLPSHZQK-SECBINFHSA-N 302.352 -0.781 0 50 DBAA Cn1ccnc1[C@H](NC(=O)Cn1[nH]nnc1=N)c1ccccc1 1506422766 DJVKARZNKJFMMH-GFCCVEGCSA-N 312.337 -0.275 0 50 DBAA CC(=O)N1CCN(C(=O)Cn2c(C(C)(C)C)noc2=O)CC1 1875391562 BXPCNKOXGQDBPJ-UHFFFAOYSA-N 310.354 -0.176 0 50 DBAA CN[C@@H](CO)C(=O)N1CCN(c2ccccc2OC)C(=O)C1 82098340 AARBWUOVHRPJQE-NSHDSACASA-N 307.350 -0.549 0 50 DBAA C[C@]1(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)CCNC1 237531455 VRVYJZAWBMBMDG-INIZCTEOSA-N 317.393 -0.171 0 50 DBAA C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@H](n2cnc(C(N)=O)n2)C1 299753006 WLHDTPHQKNMMQC-VWYCJHECSA-N 307.354 -0.035 0 50 DBAA CN1CC(=O)N2CCN(C(=O)Cc3ccsc3)C[C@@H]2C1=O 670466120 QPRAHLDKVLWJKQ-LLVKDONJSA-N 307.375 -0.198 0 50 DBAA CCc1cc(CN(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)on1 1565529164 KUXAGXBNCOHGTC-RYUDHWBXSA-N 304.368 -0.811 0 50 DBAA CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C 80103 GASFFLWTFGKVIO-UHFFFAOYSA-N 312.351 -0.374 0 50 DBAA CC(C)c1nnsc1C(=O)N1CCN2CCNC(=O)[C@H]2C1 65526085 BGQGGSJKGTWFPL-SECBINFHSA-N 309.395 -0.082 0 50 DBAA CS(=O)(=O)N1CCN(c2ncnc3c2CCNCC3)CC1 72409923 YARLNXKNSOCIGR-UHFFFAOYSA-N 311.411 -0.754 0 50 DBAA Cc1cc(=O)[nH]c(S[C@H](C)C(=O)NCCn2cncn2)n1 223457724 HZAKMGHPCQCOSQ-SECBINFHSA-N 308.367 -0.033 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCO[C@H](CC(=O)O)C1 299748009 FULNWSCOOMFEML-NXEZZACHSA-N 302.352 -0.390 0 50 DBAA CCOCC(=O)NCc1cc2n(n1)CCN(S(C)(=O)=O)C2 299763015 YZFZYKTZSBCYRM-UHFFFAOYSA-N 316.383 -0.689 0 50 DBAA CC(C)NS(=O)(=O)N1CCN(C[C@H](O)C(F)(F)F)CC1 408011127 SGRKGZVAXKRMHI-VIFPVBQESA-N 319.349 -0.230 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCOC[C@@H]1C[C@@H](C)O 408242963 AOMCBVLTYPTDAY-ADEWGFFLSA-N 302.396 -0.094 0 50 DBAA NCCOc1cccc(CC(=O)N2CCS(=O)(=O)CC2)c1 426409016 QYQNQDNJRAQOSK-UHFFFAOYSA-N 312.391 -0.176 0 50 DBAA Cc1cc(=O)cc(C(=O)N[C@H]2COC[C@@H]2N2CCN(C)CC2)o1 534639443 XIGMXEROYHLMIT-KBPBESRZSA-N 321.377 -0.307 0 50 DBAA CN1C[C@H](CNC(=O)c2nnc3n2CCCCC3)OCC1=O 584886098 MFQCLALWTRGTHT-JTQLQIEISA-N 307.354 -0.409 0 50 DBAA Cc1c(C(=O)N2CC(n3ccnn3)C2)cccc1S(N)(=O)=O 779550279 CWWVRFQHNDDIAG-UHFFFAOYSA-N 321.362 -0.069 0 50 DBAA COc1ccnc(N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)n1 1704325925 OPDNFEDZZPTXIA-VHSXEESVSA-N 316.383 -0.197 0 50 DBAA CN1C(=O)CCO[C@H]2CN(C(=O)CCn3ccccc3=O)C[C@@H]21 1857698896 NHOSIHSRZRCZSQ-STQMWFEESA-N 319.361 -0.304 0 50 DBAA COCCOCCN1C[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 1875276483 PDVAUIRLYDBSED-NEPJUHHUSA-N 320.386 -0.161 0 50 DBAA Cc1nn(CCC(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c(C)c1C 1940195876 SYFMTQUQVLVTGY-CTHBEMJXSA-N 309.366 -0.158 0 50 DBAA CN(CC(=O)N1CCN(C)[C@H](C(=O)O)C1)Cc1ccncc1 67673854 BVKIIXXKXOUNOF-ZDUSSCGKSA-N 306.366 -0.259 0 50 DBAA O=C(NCCS(=O)(=O)N1CCCC1)c1cn2cccnc2n1 97568890 HCKPANJSUMUAFZ-UHFFFAOYSA-N 323.378 -0.115 0 50 DBAA Cc1cc(=O)oc2cc(O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)ccc12 110928518 JWIYLOHVJDJZOQ-HJPIBITLSA-N 308.286 -0.081 0 50 DBAA O=C1CN(C(=O)Cn2nc3cnccn3c2=O)c2ccccc2N1 181689990 COQFFTSFLBOTFO-UHFFFAOYSA-N 324.300 -0.124 0 50 DBAA Cn1cc([C@@H](NC(=O)c2ccc(=O)n(C)n2)C2CC(O)C2)cn1 219063918 HWSLFBCKNUMXGM-IUVQJJGASA-N 317.349 -0.244 0 50 DBAA COc1cccc([C@@H](CNC(=O)CNC(=O)CN)N(C)C)c1 262037885 ZZIBGPMMISXCCB-CYBMUJFWSA-N 308.382 -0.511 0 50 DBAA CC(C)(C)OC(=O)N1CC[C@H](NN)C[C@@H]1OC(=O)C(=O)O 328578037 LRADDXSGZQUBNM-YUMQZZPRSA-N 303.315 -0.197 0 50 DBAA NS(=O)(=O)c1cnc(NC[C@H](CO)[C@@H]2CCOC2)s1 330073877 KTRQXWRZIOFCRH-HTQZYQBOSA-N 307.397 -0.153 0 50 DBAA COCCn1cc(S(=O)(=O)N2CCNC(=O)C[C@H]2C)cn1 370815601 ZFIUCYLDPJUCME-SNVBAGLBSA-N 316.383 -0.571 0 50 DBAA CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2cnn(C)c2)CCO1 681943567 YHVSRNHABGBZLI-GFCCVEGCSA-N 324.337 -0.806 0 50 DBAA CNC[C@H](O)CN(C)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 1649041013 LMFPZRGGHFESMZ-ZDUSSCGKSA-N 318.381 -0.313 0 50 DBAA CC(C)c1ccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N)c(O)n1 1875331444 HTLIQVLDDVWBAA-ONGXEEELSA-N 313.379 -0.235 0 50 DBAA C=CC(=O)NCc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 1875365997 MCFGFMWZMYCQCY-UHFFFAOYSA-N 323.374 -0.391 0 50 DBAA Cn1nnc([C@@H]2CN(C(=O)CN3CCCCCC3=O)CCO2)n1 2100473823 ZSXWYPBEABFCRI-NSHDSACASA-N 322.369 -0.487 0 50 DBAA COC(=O)c1cc(=NC(=O)N2CC[C@H]3C(=O)NC[C@H]3C2)[nH]n1C 2325819192 ZRUXUNNBTRRHBX-DTWKUNHWSA-N 321.337 -0.772 0 50 DBAA CC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CN1CCCCCC1=O 67490309 PYGKFPDEMLORCE-STQMWFEESA-N 324.425 -0.158 0 50 DBAA CN(C)C(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1ccc[nH]c1=O 221429014 VPRDFBNWWJUDSI-NEPJUHHUSA-N 323.349 -0.633 0 50 DBAA Cc1cc(C[C@@H](C)NC(=O)c2cnc3nc[nH]n3c2=O)n[nH]1 221442860 VDFQPBZIPSPEJM-SSDOTTSWSA-N 301.310 -0.190 0 50 DBAA Nc1nc(=NCCCN2CCOCC2)cc([C@H]2CCOC2)[nH]1 426358662 SQFGWJMFGNOEFQ-LBPRGKRZSA-N 307.398 0.119 0 50 DBAA CNC(=O)[C@H]1CN(C(=O)c2cccc(OCC(=O)O)c2)CCO1 659760817 UFMVVWNWWQSDFR-GFCCVEGCSA-N 322.317 -0.263 0 50 DBAA COc1cccc(S(=O)(=O)NC[C@@H]2CN(C)C(=O)CO2)c1 824788010 UZZRUMOYIBEELI-LLVKDONJSA-N 314.363 -0.169 0 50 DBAA CO[C@@H]1CCCCN(CC(=O)N(C)Cc2nncn2C)C1=O 886078446 RLUGJXIVVBUDGL-LLVKDONJSA-N 309.370 -0.199 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CN3CCOC3=O)C[C@H]2O)on1 1704353792 SGHKYDLSHDBCQZ-ZYHUDNBSSA-N 309.322 -0.203 0 50 DBAA COC1CN(c2cc(N3C[C@H](O)C[C@@H]3CN(C)C)ncn2)C1 2325785934 VERJEVRPGYUNPB-VXGBXAGGSA-N 307.398 -0.187 0 50 DBAA O=c1c2cnc3ncnn3c2ccn1CCN1CCOCC1 20028179 BEHFGNGMPMKFPM-UHFFFAOYSA-N 300.322 -0.229 0 50 DBAA CNS(=O)(=O)CCNC(=O)N1CC[C@@H]2[C@@H](CCCN2C)C1 188109059 NJPMYELDVBLYFA-NWDGAFQWSA-N 318.443 -0.339 0 50 DBAA CC(=O)N1CCOC[C@@H]1C(=O)NN1Cc2ccccc2C1=O 378619422 IBRGYKFLWNCYTI-CYBMUJFWSA-N 303.318 -0.079 0 50 DBAA Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)N1CC(O)C1 675831558 KLHLIOHLNQKIPB-UHFFFAOYSA-N 317.349 -0.419 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)NC(C)(C)c2cnn[nH]2)cn1 818027338 LSWGHYRJNNHTAK-UHFFFAOYSA-N 324.366 -0.227 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)Cn1cncc1C)C2 952850880 RHNUGTPWIATUMT-DOMZBBRYSA-N 306.366 -0.197 0 50 DBAA Cc1ccccc1OC[C@@H](O)C(=O)N1CCS(=O)(=O)CC1 952975125 WKMFSVIGLSVYFF-GFCCVEGCSA-N 313.375 -0.008 0 50 DBAA CNC(=O)Cc1nc(-c2c(C)ncn2C)n(-c2cnn(C)c2)n1 1857737823 FHCYUCASJDTJCU-UHFFFAOYSA-N 314.353 -0.002 0 50 DBAA [O-][N+]1=C2CCc3nonc3[C@]2(O)[C@@H]2CCC[C@]21N1CCOCC1 19326344 HMPOXIXECQTLTG-DFBGVHRSSA-N 320.349 -0.003 0 50 DBAA O=C1CCC2(CCN(CCCn3cnnn3)CC2)CN1CCO 91794268 XRCOTXZDISXIMV-UHFFFAOYSA-N 322.413 -0.240 0 50 DBAA CN(C)S(=O)(=O)CCNC(=O)c1n[nH]c2c1CCCC2 96133037 YJJOQPCVSOCYSN-UHFFFAOYSA-N 300.384 -0.090 0 50 DBAA CN1CCCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 124522437 PGOKSLOETFGOMM-UHFFFAOYSA-N 300.384 -0.550 0 50 DBAA Cc1cc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)cc(=O)[nH]1 218245907 PCHDKVBKDFKPFJ-GHMZBOCLSA-N 310.306 -0.328 0 50 DBAA CC(C)Cc1cc(C(=O)NCCc2n[nH]c(N)n2)nc(N)n1 223602768 WCYOICVAPROFEZ-UHFFFAOYSA-N 304.358 -0.070 0 50 DBAA Nc1nc(O)cc(N2CCN(C(=O)[C@H]3CC[C@@H](O)CC3)CC2)n1 670439943 NGKJGIFQPTVESP-PHIMTYICSA-N 321.381 -0.036 0 50 DBAA CC(=O)N1CCO[C@H](C(=O)N=c2nc[nH]n2-c2ccccc2)C1 903801099 LABSPRGWDLRUQP-ZDUSSCGKSA-N 315.333 -0.125 0 50 DBAA CCN1CCC[C@H]1C(=O)N1CCCN(C(=O)c2cnn[nH]2)CC1 1529179155 VVOGIBSTENDIJH-ZDUSSCGKSA-N 320.397 -0.037 0 50 DBAA O=C(c1cc(N2CCOCC2)no1)N1C[C@@H]2[C@@H](C1)C2(CO)CO 1772707975 SREVHOAMRYJXQP-GHMZBOCLSA-N 323.349 -0.816 0 50 DBAA Cc1n[nH]c(C)c1CCNC(=O)[C@@H]1CCCN(CC(N)=O)C1 55183183 KMTXQMYWNVEQSL-GFCCVEGCSA-N 307.398 -0.117 0 50 DBAA CCN1C[C@H](CN(C)c2nc3c(c(=O)[nH]2)CCNCC3)CC1=O 63844411 WXWLESAVPFRROA-NSHDSACASA-N 319.409 -0.237 0 50 DBAA CC1(C)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1cnc2c(N)ncnc21 100807906 LCCLUOXEZAHUNS-UKHPNBTGSA-N 307.310 -0.182 0 50 DBAA CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccc(C)n1C 110705113 XFWQQCUBWXNBPS-GFCCVEGCSA-N 306.366 -0.200 0 50 DBAA O=C1CN(c2ccc(C(=O)N[C@@H]3COCC[C@H]3O)cc2)C(=O)N1 223676755 AWSNEZICTIZQAW-VXGBXAGGSA-N 319.317 -0.378 0 50 DBAA CCOCCNC(=O)CN[C@@H]1CC(=O)N(C)[C@H]1c1ccnn1C 284659914 GAKIASVZSULFNN-IAQYHMDHSA-N 323.397 -0.566 0 50 DBAA C[C@H]1OCC[C@H]1S(=O)(=O)NCCN1C[C@@H]2CC[C@H](C1)O2 333075045 KQUFUMPQLHOOBG-FVCCEPFGSA-N 304.412 -0.054 0 50 DBAA CC1(C)CCN(S(=O)(=O)NCc2noc(C(N)=O)n2)CC1 534634712 CLECBIUFZSSVPA-UHFFFAOYSA-N 317.371 -0.375 0 50 DBAA CC[C@@H](CS(=O)(=O)Nc1ccnc(S(N)(=O)=O)c1)OC 585129413 IUIOWZMGJMFNAO-VIFPVBQESA-N 323.396 -0.104 0 50 DBAA CN1CC[C@H](C(=O)NCC2(CF)CCOCC2)S1(=O)=O 648408211 NUJNFIDUJBAMBY-SNVBAGLBSA-N 308.375 -0.097 0 50 DBAA O=C(N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1)c1n[nH]c2c1CCC2 1857725323 QDPLDCOEXBEGQC-WOPDTQHZSA-N 320.393 -0.148 0 50 DBAA CN1CCC[C@@H](N2CCN(C(=O)c3cn(C)c(=O)cn3)CC2)C1 1875270370 VSCQYSGDQNNIRM-CYBMUJFWSA-N 319.409 -0.368 0 50 DBAA CCOCCO[C@H](C)C(=O)N=c1nc[nH]n1-c1ncccn1 1875315915 MQMLRQKXAHOHLP-SNVBAGLBSA-N 306.326 -0.141 0 50 DBAA CCCn1cc(CNC(=O)c2c[nH]nc2-n2cnnn2)cn1 223062448 KKLDPIPWISFXIK-UHFFFAOYSA-N 301.314 -0.078 0 50 DBAA O=C(Cn1ccc([C@H]2CCCNC2)n1)NCCN1CCOCC1 426589052 OCWASCDPBRYVFJ-AWEZNQCLSA-N 321.425 -0.202 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)CC3CCOCC3)C2)C1 685942217 MFPFSDZKMVQTQB-LBPRGKRZSA-N 323.393 -0.392 0 50 DBAA CS(=O)(=O)CCC(=O)N1CCC(N2CCC[C@@H](O)C2)CC1 828627368 IGRZAPUKNWNTOB-CYBMUJFWSA-N 318.439 -0.131 0 50 DBAA O=C(CN1CCS(=O)(=O)C[C@H]1CCO)N1CCCCCC1 932320163 LMAVIGXZVDZYPV-CYBMUJFWSA-N 318.439 -0.130 0 50 DBAA Cn1ccnc1C(=O)N1C[C@@H](CC(=O)O)[C@@H](c2cnn[nH]2)C1 1076076049 BMLLXPOCEAEDTM-BDAKNGLRSA-N 304.310 -0.131 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CCn3nnnc3C)C[C@H]2O)n[nH]1 1704354143 UEBIRSOBDIGKDY-DGCLKSJQSA-N 319.369 -0.535 0 50 DBAA CN1CC(=O)N2CCN(Cc3ccc(C(=O)O)cc3)C[C@H]2C1=O 65422765 CHBJQVCBDOBZKU-ZDUSSCGKSA-N 317.345 -0.130 0 50 DBAA NC(=O)c1cnc2n1CCN(C(=O)COC[C@@H]1CCCCO1)C2 67872039 PWPGHPRRRBGZLA-NSHDSACASA-N 322.365 -0.090 0 50 DBAA COC(C)(C)C(=O)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 91645383 YOGRJZSMFOWGGP-CHWSQXEVSA-N 300.399 -0.190 0 50 DBAA O=C(NCCN1CCNC1=O)c1coc(CN2CCOCC2)c1 95379405 PXSPEDXBNWCWRF-UHFFFAOYSA-N 322.365 -0.133 0 50 DBAA CNc1ccnc(N2CCN(c3cnccn3)C[C@H](O)C2)n1 97694674 RGJVXBPZZJGPGY-NSHDSACASA-N 301.354 -0.004 0 50 DBAA O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1cc2ncccn2n1 223275725 IBJAEPYVAJPIJK-MWLCHTKSSA-N 320.305 -0.282 0 50 DBAA CNc1nc(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cs1 244795745 RMVHWRPTCXSMBP-SNVBAGLBSA-N 309.395 -0.330 0 50 DBAA O=C1CC[C@@H](NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)C(=O)N1 332728067 GWOYGWBNVWJHMT-GHMZBOCLSA-N 307.350 -0.444 0 50 DBAA Cn1cc(OCC(=O)N[C@H]2CC(=O)N(c3cnn(C)c3)C2)cn1 2325774461 HKMJOHQACLNIFA-JTQLQIEISA-N 318.337 -0.546 0 50 DBAA O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)N1CCOCC1 90168 NUOCXWLSUHVEAD-UHFFFAOYSA-N 317.305 -0.072 0 50 DBAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cnn2c1CCCC2 72145814 ZSNNTUNBUSZZNV-LBPRGKRZSA-N 320.349 -0.277 0 50 DBAA O=C(O)[C@@H]1COCCN1C(=O)Cn1nnc(-c2ccccc2)n1 262423132 CYIPJXNXQLKLRY-NSHDSACASA-N 317.305 -0.348 0 50 DBAA CNS(=O)(=O)N1CCN(C(=O)c2cc(C)sn2)CC1 294399735 VVMKJNZOGVWFHR-UHFFFAOYSA-N 304.397 -0.326 0 50 DBAA COc1c(C(=O)N2C[C@H](n3ccnn3)[C@H](N(C)C)C2)cnn1C 888094448 QVGNJAZDWFPWCO-NEPJUHHUSA-N 319.369 -0.353 0 50 DBAA NS(=O)(=O)C[C@@H]1CCN(C(=O)c2ccn3ncnc3c2)C1 1857697265 MOKJJAZYDZOMAJ-SECBINFHSA-N 309.351 -0.520 0 50 DBAA O=C([C@@H](O)Cc1ccccn1)N1CCN(C[C@@H](O)C2CC2)CC1 1875321713 SAHREANFTABEAQ-JKSUJKDBSA-N 319.405 -0.100 0 50 DBAA O=C(Cn1nnnc1CN1CCCCCC1)N1CC[C@@H](O)C1 12385720 GFOQWZYZPFEWEY-GFCCVEGCSA-N 308.386 -0.358 0 50 DBAA CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O 33413514 SKOZFDIGKDPQBO-XLWJZTARSA-N 311.334 -0.853 0 50 DBAA biogenic,in-vitro CN1CCC2(CC1)CN(C(=O)Cn1cccnc1=O)CCN2C 67603810 KAYKAPVNZOSPTN-UHFFFAOYSA-N 319.409 -0.518 0 50 DBAA Cc1nc(C)c(CC(=O)N2CCC[C@](O)(CN(C)C)C2)c(=O)[nH]1 72125595 LRTFEQGJOZJAIT-INIZCTEOSA-N 322.409 -0.156 0 50 DBAA CN(C)[C@@H]1CCN(CC(=O)NCc2cnn3cccnc23)C1 244633127 FXDLPVIUESMLTQ-CYBMUJFWSA-N 302.382 -0.019 0 50 DBAA C[C@@H]1CN(C[C@H](O)CN[C@H]2CCc3ncnn3C2)C[C@@H](C)O1 257365000 BAHZSJICSPGHPE-YIYPIFLZSA-N 309.414 -0.347 0 50 DBAA O=C(O)CCC(=O)N1CCCO[C@H](CN2CCOCC2)C1 534592145 UIZJLRQLZHAIME-GFCCVEGCSA-N 300.355 -0.199 0 50 DBAA Cc1cc(S(=O)(=O)N2C[C@H]3COC[C@H](CN3C)C2)n(C)n1 1875251473 NFTWGEXXADDPKX-NEPJUHHUSA-N 314.411 -0.320 0 50 DBAA Cn1ncc2c(O)nc(CN3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)nc21 72142144 VECQREYJEGYWFM-CDJYRKNRSA-N 319.365 -0.368 0 50 DBAA CCN(CCO)C[C@@H]1CN(C(=O)Cn2ccc(C)n2)C[C@@H]1CO 91807201 GZACLUVCDWRGOK-HUUCEWRRSA-N 324.425 -0.427 0 50 DBAA CN(C)S(=O)(=O)CCNC(=O)Cc1cn2ccsc2n1 97475408 BUFYJFKXBDDJQR-UHFFFAOYSA-N 316.408 -0.054 0 50 DBAA O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc2nonc2c1 216319295 VGZPIIPHBWZPQA-UHFFFAOYSA-N 301.262 -0.611 0 50 DBAA N[C@H]1CC[C@@H](n2cc(C(=O)N3CCOC[C@H](O)C3)nn2)CC1 244852508 UTQZXMZOULBWLK-GRYCIOLGSA-N 309.370 -0.446 0 50 DBAA COCCN1C[C@H](CNC(=O)c2cnn3ccn(C)c23)CC1=O 299791753 GMOUESUQFSDLGY-NSHDSACASA-N 319.365 -0.103 0 50 DBAA CN1CCC[C@@H]1C(=O)N1CCN(c2nccc(CO)n2)CC1 341660374 ZXHMRUQMADFEDG-CYBMUJFWSA-N 305.382 -0.288 0 50 DBAA COCCN1CC(=O)N([C@@H]2CCN(c3ccn(C)n3)C2=O)C1=O 348904499 AYOQLOBXRSDDIQ-SNVBAGLBSA-N 321.337 -0.564 0 50 DBAA CCS(=O)(=O)N1CCC[C@@H](C(=O)NCCN(C)OC)C1 585130145 JFNGWSMRFNBXBW-LLVKDONJSA-N 307.416 -0.343 0 50 DBAA CN(CCN1CCCS1(=O)=O)C(=O)[C@@H]1CC[C@H](C(=O)O)C1 649257682 UHMKOVMEGGWLKC-MNOVXSKESA-N 318.395 -0.019 0 50 DBAA COCCCCN1CCN(C(=O)CNC(=O)N(C)C)CC1 824388946 BVYYZNHVXPPMBF-UHFFFAOYSA-N 300.403 -0.172 0 50 DBAA Cc1cc(S(=O)(=O)N2CCOC[C@@H](C(=O)O)C2)n(C)n1 1800411748 NEUWGQKMAJJLPN-VIFPVBQESA-N 303.340 -0.550 0 50 DBAA Cc1c(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cnc2ccnn12 1940198381 LRGYUUCCXZOJDQ-FPQZTECRSA-N 304.306 -0.705 0 50 DBAA CN(CC(=O)N1CCN2C(=O)CNC(=O)[C@@H]2C1)C1CCCC1 65382890 QNOHIIYZWPLEJS-LBPRGKRZSA-N 308.382 -0.970 0 50 DBAA CC(C)OC(=O)N1C[C@@H]2CN(S(C)(=O)=O)C[C@]2(C(=O)O)C1 65404579 AYCKDJQPGDVBNV-BXKDBHETSA-N 320.367 -0.191 0 50 DBAA O=C(c1ccc(CO)o1)N1CCN(Cc2ncc[nH]2)C[C@@H](O)C1 97172884 WZGFZEDOZZWUGR-LLVKDONJSA-N 320.349 -0.186 0 50 DBAA CCC(=O)NCc1cc2n(n1)CCN(C[C@@H]1CNC(=O)O1)C2 426389630 KTPLMWFYHNHJIR-LBPRGKRZSA-N 307.354 -0.167 0 50 DBAA O=C(Cn1cnnn1)NCCc1nc(-c2ccccn2)no1 670465873 VERYKFFSOYJTIE-UHFFFAOYSA-N 300.282 -0.523 0 50 DBAA Cc1ccc(NC(=O)CC(=O)N[C@H](C(N)=O)[C@@H](C)O)c(C)c1 65468944 MTBIIFOERMCDJS-YGRLFVJLSA-N 307.350 -0.017 0 50 DBAA CCCOCC(=O)N1CCN(c2cc(N)ncn2)C[C@@H](O)C1 97711760 WLXZXYOAYUDQCT-LLVKDONJSA-N 309.370 -0.505 0 50 DBAA O=C(Cn1ncnn1)N[C@@H]1CCOC[C@H]1OCc1ccccn1 223650915 PZQMYNRUDVLHAX-CHWSQXEVSA-N 318.337 -0.441 0 50 DBAA CCc1nnc(CNC(=O)C[C@H]2C(=O)NCCN2CC)s1 299770040 OKMAAUBGXZEQTQ-VIFPVBQESA-N 311.411 -0.073 0 50 DBAA CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1ccn2nnnc2c1 299799774 SDRUCJVBHGHDAW-RYUDHWBXSA-N 304.354 -0.038 0 50 DBAA CN(CC(=O)O)[C@@H]1CN(C(=O)C(F)(F)C(F)F)C[C@H]1O 328595829 FXMXTWMZISHJNX-PHDIDXHHSA-N 302.224 -0.525 0 50 DBAA C[C@@H](C(=O)NC[C@@H]1CCCCS1(=O)=O)N1CCN(C)CC1 332854797 CHIBHAHLYPEGDX-STQMWFEESA-N 317.455 -0.294 0 50 DBAA Cc1ccc(S(=O)(=O)N2CCC[C@@H](S(N)(=O)=O)C2)cn1 408452240 OEHXMUFJSRDHAX-LLVKDONJSA-N 319.408 -0.168 0 50 DBAA CNC(=O)[C@@H](C)NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 615139728 QTQVTNLFRFXYBL-RKDXNWHRSA-N 303.318 -0.078 0 50 DBAA CNC(=O)c1noc(CN2C[C@@H](O)[C@H](Cc3ccccn3)C2)n1 1704304389 MTSOVMSQPNRHFH-ZYHUDNBSSA-N 317.349 -0.140 0 50 DBAA O=C(c1cccc(O)n1)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1 1857689899 OECSYOGWEXXKGL-XHDPSFHLSA-N 305.334 -0.110 0 50 DBAA COC(=O)/C=C/CNC(=O)[C@H]1C[C@@H](O)CN1c1ccncn1 1875272968 NCXTXIJIRGAMBU-WUNPDAOYSA-N 306.322 -0.738 0 50 DBAA O=C1CN(C(=O)COc2ccc(-n3cnnn3)cc2)CCCN1 20294745 CHLFISYVWDXAFM-UHFFFAOYSA-N 316.321 -0.610 0 50 DBAA Nc1cc(C(=O)N2CCOC[C@](O)(CN3CCCC3)C2)ccn1 77390751 AFQZZUZUPRXVBO-INIZCTEOSA-N 320.393 -0.037 0 50 DBAA CCN1C[C@H](C(=O)N2CCN(CCn3cncn3)CC2)CC1=O 91808018 YYPHQHRCVQAJLO-CYBMUJFWSA-N 320.397 -0.709 0 50 DBAA COc1cc(N2CCN(C)[C@]3(CCNC(=O)CC3)C2)nc(N)n1 108044235 WPPYDJVRDHNCNT-OAHLLOKOSA-N 320.397 -0.142 0 50 DBAA CCN(CC)S(=O)(=O)N1CCC[C@]2(C1)NC(=O)NC2=O 168078693 ILDXCIXKRULQSC-LLVKDONJSA-N 304.372 -0.753 0 50 DBAA O=C(CN1CCN(c2ncccn2)CC1)N[C@H]1C[C@@H]2OCC[C@H]12 223228302 AUSNLBZXCLCYQO-RDBSUJKOSA-N 317.393 -0.108 0 50 DBAA COCCn1cnnc1CCNC(=O)Cc1c(C)[nH][nH]c1=O 299762495 MEZURWHTPHTUDW-UHFFFAOYSA-N 308.342 -0.849 0 50 DBAA CN1CCN(CC2(CNS(=O)(=O)c3cn[nH]c3)CC2)CC1 534639507 LNWMWFMVVXRTSR-UHFFFAOYSA-N 313.427 -0.284 0 50 DBAA CCN(CC)C(=O)CCc1nc2c(O)nc(=O)n(C)c2[nH]c1=O 585152456 IOJBHAFLIOBRGK-UHFFFAOYSA-N 321.337 -0.477 0 50 DBAA CN1CCN([C@@H]2CCN(S(=O)(=O)c3cnn(C)c3)C2)CC1 823789461 SHYTXHOHUUIIEI-GFCCVEGCSA-N 313.427 -0.570 0 50 DBAA Cn1c(N[C@H]2CCC(=O)N[C@@H]2[C@@H]2CCCO2)cc(=O)n(C)c1=O 888095126 JKMTWAXOMXXJHB-BHDSKKPTSA-N 322.365 -0.678 0 50 DBAA C[C@@H]1COCCN1Cc1cn(CCNS(C)(=O)=O)nn1 899731283 XKJPPXYKXPBVLC-SNVBAGLBSA-N 303.388 -0.952 0 50 DBAA CCN1CCN(S(=O)(=O)c2nnc(NC(C)=O)s2)CC1 36182571 HQMOPLCMAQCXJD-UHFFFAOYSA-N 319.412 -0.177 0 50 DBAA O[C@H]1CN(c2ncnc3c2CCNCC3)C[C@@H]1N1CCCC1 72420352 PQUUONXYDFHXBN-GJZGRUSLSA-N 303.410 -0.190 0 50 DBAA NCCn1cc(C(=O)NCc2nc(-c3ccccc3)n[nH]2)nn1 77522199 FTAJUWWOHVFTLC-UHFFFAOYSA-N 312.337 -0.048 0 50 DBAA CN(CCO)C[C@@H]1CN(C(=O)c2ncccc2O)C[C@@H]1CO 91504010 DAELWQXDKRLIRK-VXGBXAGGSA-N 309.366 -0.608 0 50 DBAA C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CC[C@H](C(=O)O)C2)C1=O 269166983 FUPOVHOBDROVQD-RMLUDKJBSA-N 309.322 -0.360 0 50 DBAA CC1(C)OCC(C)(C(=O)NC2(C(N)=O)CCOCC2)CO1 361047370 BUPFVXHAPKFIQW-UHFFFAOYSA-N 300.355 -0.074 0 50 DBAA COC(=O)c1cc(O)cc(C(=O)NC[C@@H]2CCNC[C@H]2O)c1 534589051 JBNSQFXPDIVEGU-TVQRCGJNSA-N 308.334 -0.121 0 50 DBAA Cc1nc(CN2CC[C@H](NC(=O)c3cnn[nH]3)[C@@H](O)C2)cs1 1090381460 KJSXOXCFUHQSBT-JQWIXIFHSA-N 322.394 -0.065 0 50 DBAA Cn1nccc1-n1nc(CC(N)=O)nc1-c1cccc2nn[nH]c12 1857676646 KKGLWJNXWFQTAA-UHFFFAOYSA-N 323.320 -0.033 0 50 DBAA Cn1[nH]c(=NC(=O)[C@]23CNC[C@H]2COC3(C)C)c2c1CCNC2 1875368830 ALMUDXZIYUZJED-QFYYESIMSA-N 319.409 -0.559 0 50 DBAA Cn1c(NC(=O)[C@@H]2CCn3nccc3C2)cc(=O)n(C)c1=O 2100477207 PYLPAHSRFCJYKB-SECBINFHSA-N 303.322 -0.518 0 50 DBAA Cc1ccccc1CN[C@H]1C[C@H]2C(=O)N[C@H]([C@H](C)O)C(=O)N2C1 14751960 KXQDTHCZTXCEIK-CYUUQNCZSA-N 317.389 -0.067 0 50 DBAA CN(CC(C)(C)N1CCOCC1)[C@@H]1CS(=O)(=O)C[C@H]1O 67696890 XQKDIFDQGTUULW-VXGBXAGGSA-N 306.428 -0.813 0 50 DBAA COc1ccc(S(=O)(=O)N2CCN[C@@H](C(=O)O)C2)cc1 71753694 ISLWLFCZTVFMRO-LLVKDONJSA-N 300.336 -0.258 0 50 DBAA COc1cccc(CN2CCNC(=O)[C@H]2CC(N)=O)c1OC 72165621 IGAPARYPJPOVRY-LLVKDONJSA-N 307.350 -0.120 0 50 DBAA O=C(c1cnc(-c2ccccc2)[nH]c1=O)N(CCO)CCO 91906931 MKCTYJYGHYNQES-UHFFFAOYSA-N 303.318 -0.136 0 50 DBAA Cc1nc(CN2CCN(CCc3nnn[nH]3)C[C@H](O)C2)co1 97743172 XJSGSBIYUDXSPH-LBPRGKRZSA-N 307.358 -0.783 0 50 DBAA C[C@@H]1CN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)CCN1 188464502 SBRXIJFCAYEUMH-LLVKDONJSA-N 316.361 -0.100 0 50 DBAA O=C(CCCn1cnc2ccccc2c1=O)N[C@H]1CNC[C@@H]1O 210176008 ZMEVSMUAHPJQRW-KBPBESRZSA-N 316.361 -0.374 0 50 DBAA CN1CCO[C@H]2CCN(S(=O)(=O)c3ccnn3C)C[C@@H]21 225451629 GQFWJHJBHCATQD-QWRGUYRKSA-N 300.384 -0.486 0 50 DBAA O=C([C@@H]1COCCN1CC(F)F)N1CCC[C@H](OCCO)C1 330786007 UWWFMPJTNPOPOC-RYUDHWBXSA-N 322.352 -0.048 0 50 DBAA CC(=O)NCc1cc2n(n1)CCN(C(=O)c1[nH]nnc1C)C2 426517836 MCYZOFCFWYHEKM-UHFFFAOYSA-N 303.326 -0.398 0 50 DBAA CCC[C@@H](NC(N)=O)C(=O)N1CCC([C@H](O)C(=O)OC)CC1 438210679 JNYRBRZCCFFOSH-MNOVXSKESA-N 315.370 -0.404 0 50 DBAA CN1CCO[C@@H](C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)C1=O 585121925 GKBIKWXNGZEHEJ-CHWSQXEVSA-N 323.393 -0.392 0 50 DBAA NC(=O)[C@@H]1CCCN(CCCNS(=O)(=O)c2cn[nH]c2)C1 826829049 LRAVCXKCSWUHQF-SNVBAGLBSA-N 315.399 -0.725 0 50 DBAA C[C@H](Nc1nc2c(c(O)nc(=O)n2C)n1C)c1nncn1C 1319792171 HVSQCOHSFQDBGP-LURJTMIESA-N 304.314 -0.326 0 50 DBAA Cn1c(C(=O)N2CCC[C@@H](C3(O)CC3)C2)cc(=O)n(C)c1=O 1772818716 WSOBOYDWTUQRDO-SNVBAGLBSA-N 307.350 -0.539 0 50 DBAA Cc1cc(C)n2nc(C(=O)N[C@H]3CO[C@@H]4[C@H](O)CO[C@H]34)cc2n1 1875244713 QQTZNFJGFVVPMT-OIMNJJJWSA-N 318.333 -0.397 0 50 DBAA O=C(CCS(=O)(=O)c1ccccc1)N[C@@H]1CCNC[C@H]1O 77505258 WWDMWCOLODEGRR-CHWSQXEVSA-N 312.391 -0.311 0 50 DBAA CCN(C[C@@H](O)c1cccc(O)c1)C(=O)CN1C(=O)CNC1=O 91745733 ALIINGBLSAJSSV-GFCCVEGCSA-N 321.333 -0.174 0 50 DBAA O=C(NC(CO)CO)[C@]12CNC[C@H]1CN(Cc1ccccc1)C2 210299814 CGFLCZQODFOMOA-YOEHRIQHSA-N 319.405 -0.823 0 50 DBAA CCc1n[nH]c2c1CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)CC2 223387083 STEWWDCVJHCILM-UHFFFAOYSA-N 317.349 -0.285 0 50 DBAA O=C(O)[C@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)CCO1 262921631 FAELIYSZNCUGKO-GFCCVEGCSA-N 317.305 -0.483 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)CCO1 262921636 FAELIYSZNCUGKO-LBPRGKRZSA-N 317.305 -0.483 0 50 DBAA CC(C)CN1CCN(C(=O)Cn2cccnc2=O)C[C@@H]1CCO 584892449 UDLQCYQHIUSOFU-AWEZNQCLSA-N 322.409 -0.206 0 50 DBAA CN(CC1(O)CCOCC1)C(=O)CN1CCCC[C@@H](O)C1=O 644444684 QMHDHHOAFSIVLU-GFCCVEGCSA-N 314.382 -0.640 0 50 DBAA CC(=O)N1CC(C)(C)OC2(C1)CN([C@@H](C)c1nnnn1C)C2 952893768 JIEZLQAVWRWGMA-JTQLQIEISA-N 308.386 -0.017 0 50 DBAA O=C1CO[C@@]2(CCN(C(=O)CCN3CCCCCC3=O)C2)CN1 1772817860 YDKFYIHOJISDRV-INIZCTEOSA-N 323.393 -0.103 0 50 DBAA CN1CCOC2(CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)C1 1772819366 SGQNEMUIRHWIKE-NSHDSACASA-N 324.381 -0.702 0 50 DBAA Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@H]1C[C@@H](N)[C@H](O)C1)CC2 1857735338 DIDFDFLQRIIXFU-ZKYQVNSYSA-N 320.393 -0.886 0 50 DBAA COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1OC 1875246860 CMGRDQPDYTUDBM-GZZJDILISA-N 309.318 -0.039 0 50 DBAA COc1nc(C(=O)Nc2csc3nc(=O)c(C)nn23)nn1C 1940197764 OUADATQCDMZZIW-UHFFFAOYSA-N 321.322 -0.151 0 50 DBAA O=C(NC[C@@H]1CC2(CCNCC2)C(=O)O1)c1ncc[nH]c1=O 2325854366 AAYRSVSTKYPJNH-VIFPVBQESA-N 306.322 -0.815 0 50 DBAA COC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 4370669 NVBBCTHZHLFFOB-UHFFFAOYSA-N 319.321 -0.524 0 50 DBAA Nc1no[n+]([O-])c1C(=O)CSc1nnnn1-c1ccccc1 12377121 NPLZBLNLRMEXPT-UHFFFAOYSA-N 319.306 -0.159 0 50 DBAA O=C1CN(CC(=O)N2CCC(O)(c3cccnc3)CC2)C(=O)N1 215641008 CQVYNCUJKARFNC-UHFFFAOYSA-N 318.333 -0.557 0 50 DBAA CN1CCCN(CC(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)CC1 223323642 KNXKTFNGNKILPD-SLBVQIDZSA-N 310.442 -0.542 0 50 DBAA CN1C[C@]2(CCN(C(=O)c3n[nH]c4c3CCC4)C2)OCC1=O 426420815 SFSQDEMFVXYYGI-HNNXBMFYSA-N 304.350 -0.028 0 50 DBAA O=C1CC[C@@H](C(=O)N2CCC(c3ncon3)CC2)NC(=O)N1 426428851 GDWBMMLSNJXWTC-VIFPVBQESA-N 307.310 -0.236 0 50 DBAA COc1cc(=O)n2c(c1C(=O)NCc1ccon1)CCNCC2 534584112 HUUFTOHRIVYPDU-UHFFFAOYSA-N 318.333 -0.079 0 50 DBAA CO[C@@H]1CCN([C@H]2CCC[C@H]2NS(=O)(=O)C2COC2)C1 886079506 DDQWBZISILSUEZ-RTXFEEFZSA-N 304.412 -0.054 0 50 DBAA O=C(CN1C[C@H]2CNC[C@@]2(CO)C1)NCc1ccc(C(=O)O)o1 1772806415 XXCJBDHIDKWDQN-BMIGLBTASA-N 323.349 -0.892 0 50 DBAA O=C(N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1)c1ccnc(O)c1 1875244651 XYUKGBHEMNBQEI-AVGNSLFASA-N 307.350 -0.259 0 50 DBAA Cc1ccc(C(=O)N2CCO[C@@H](c3nnn(C)n3)C2)c(O)n1 2100547806 NLLSRXOSPVSFHQ-SNVBAGLBSA-N 304.310 -0.167 0 50 DBAA COC1([C@@H](N)C(=O)N2C[C@@H](N)[C@H](c3nccn3C)C2)CCCC1 2325801382 FSLZSFJDKIMDQT-UPJWGTAASA-N 321.425 -0.040 0 50 DBAA COCCc1nc(CNC(=O)[C@H]2CC3(CCNCC3)CN2)no1 72156768 RIGGGIYZXHVRCS-LLVKDONJSA-N 323.397 -0.394 0 50 DBAA CN1CC[C@@]2(CCC1=O)CN(C(=O)Cn1ccnn1)CCN2C 91664345 RGDHITCYSRLQJL-HNNXBMFYSA-N 320.397 -0.567 0 50 DBAA O=C(C1CC1)N1CCCN(C[C@@H](O)CN2CCOCC2)CC1 121416644 YDKHMFOYTVAJKY-OAHLLOKOSA-N 311.426 -0.376 0 50 DBAA Cc1ccc(S(=O)(=O)N2CCC[C@H](S(N)(=O)=O)C2)cn1 408452242 OEHXMUFJSRDHAX-NSHDSACASA-N 319.408 -0.168 0 50 DBAA Cc1cc(O)nc(NCCNC(=O)NCCCn2cccn2)n1 426382814 UEJKYWMGSXRQCF-UHFFFAOYSA-N 319.369 0.489 0 50 DBAA Cn1nncc1CC(=O)N1CCC[C@H](CN2CCOCC2)C1 614522214 XEPQUNQKACTUGF-CYBMUJFWSA-N 307.398 -0.072 0 50 DBAA O=C1CC2(CCN(S(=O)(=O)N3CCCC3)CC2)CC(=O)N1 828297435 LUICUSWTZUEJOA-UHFFFAOYSA-N 315.395 -0.154 0 50 DBAA Cn1cnn(CC(=O)NC[C@H]2C[C@](O)(C(F)(F)F)C2)c1=O 2325803837 FLJCOPJDAFNFMA-WKFQBHICSA-N 308.260 -0.599 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)CN2CCOc3ccccc3C2)CCN1 71638811 ZHCAVEGJOLMRIU-ZDUSSCGKSA-N 319.361 -0.234 0 50 DBAA O=C1NC[C@@]2(CCCN(C(=O)c3c[nH]nc3-n3cnnn3)C2)O1 72480434 CWZNOHFMIKOYCF-GFCCVEGCSA-N 318.297 -0.900 0 50 DBAA N[C@@H](CO)C(=O)NCc1cc2n(n1)CCN(C1CCCCC1)C2 82107721 DWTIOTWWHBIALN-HNNXBMFYSA-N 321.425 -0.033 0 50 DBAA C[C@@H]1CCCN(C(=O)CCN2CCCS2(=O)=O)[C@@H]1CN 179224800 LCMGULAFHKASLA-VXGBXAGGSA-N 303.428 -0.002 0 50 DBAA Nc1nc(CNC(=O)c2cn([C@H]3CC[C@@H](N)CC3)nn2)n[nH]1 240203854 JUERQSIGRNHNDZ-OCAPTIKFSA-N 305.346 -0.649 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(c3ncnc4[nH]ccc34)C2)C1 888098570 ILGJYBAKIXEKME-SECBINFHSA-N 314.349 -0.259 0 50 DBAA NC(=O)C1(NC(=O)c2cn(C[C@H]3CCCNC3)nn2)CCCC1 67677903 UFIWPIKUPWMICI-NSHDSACASA-N 320.397 -0.194 0 50 DBAA CCN(CC)CCN1CCN(C(=O)CO)C[C@@H](C(=O)O)C1 97088315 IHVLNHUZSLDFSX-LBPRGKRZSA-N 301.387 -0.835 0 50 DBAA O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1)c1cc(=O)[nH]c(=O)[nH]1 222278065 ONIMVYGTOMXWLJ-GHORINQJSA-N 320.349 -0.955 0 50 DBAA O=C1CNC(=O)N1CCN1C(=O)N[C@@H](Cc2ccccc2)C1=O 348897046 GLHOTIHFBBSNST-NSHDSACASA-N 316.317 -0.299 0 50 DBAA Cc1ccc(N2CCN(C[C@@H](O)CN3CCOCC3)CC2=O)o1 364143801 BLSPUSGVMRSVNL-AWEZNQCLSA-N 323.393 -0.070 0 50 DBAA CO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2c(Cl)cnn2C)C1 382041905 UORDXXDKPKZZOK-YUMQZZPRSA-N 309.775 -0.156 0 50 DBAA COCCc1noc([C@@H](C)NC(=O)CN2CCN(C)C2=O)n1 426489526 JCWLPACUDNCCCM-SECBINFHSA-N 311.342 -0.197 0 50 DBAA O=C(N[C@H]1CCN(CC(F)(F)F)C1)C1=NN2CCCN=C2N1 649309450 QOJNKFWPPKPJTM-QMMMGPOBSA-N 318.303 -0.282 0 50 DBAA CCc1ncc(S(=O)(=O)N(C)CCN2CCOCC2)[nH]1 670444739 PLXGPQGNMIBLTB-UHFFFAOYSA-N 302.400 -0.075 0 50 DBAA COCCn1cnnc1[C@H](C)NS(=O)(=O)c1cnn(C)c1 824463847 FBDPXGPWIDADRS-VIFPVBQESA-N 314.371 -0.303 0 50 DBAA O=S(=O)(c1cn[nH]c1)N1CCN(CC2CC2)[C@@H](CCO)C1 828747114 FKKIRDJFEUBTIK-LBPRGKRZSA-N 314.411 -0.123 0 50 DBAA CO[C@@H](CNC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C(=O)O 910480878 LANOEZUENLUKMN-YVZVNANGSA-N 302.352 -0.344 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NCc2[nH]nc3ncccc23)C1 1772809761 DKNUEFQIFFZUMO-SNVBAGLBSA-N 316.365 -0.229 0 50 DBAA NC(=O)Cc1nc([C@H]2C[C@H](N)[C@@H](O)C2)n(-c2cccc(F)c2)n1 1857717651 RDFZOEMHNFBJDA-UWJYBYFXSA-N 319.340 0.000 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNC(=O)c2cnn3c2NCCC3)N1C 1875402412 FRPUSDVMXWHLOA-ABAIWWIYSA-N 323.397 -0.490 0 50 DBAA C[C@H](CN(C)C(=O)c1nnc(CN(C)C)o1)N1CCOCC1 71738798 GBSZHDAQSDEGRN-LLVKDONJSA-N 311.386 -0.076 0 50 DBAA C[C@]1(O)CCN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@@H]1O 96138909 OHNGGQLYMJRXAL-JSGCOSHPSA-N 303.322 -0.380 0 50 DBAA O=C(O)c1cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)ccc1Cl 116108880 BVWRHIRDAMQBNF-UHFFFAOYSA-N 311.637 -0.029 0 50 DBAA C[C@H]1CC[C@@H](C)N1CCN1CCN(C(=O)[C@H]2COCCN2)CC1 263278013 RCAHBZDEZSFLEJ-OWCLPIDISA-N 324.469 -0.008 0 50 DBAA CN(C)C/C=C/C(=O)N[C@@H]1CCN(CCN2CCOCC2)C1 361377895 LAZJPWYBXIKKKB-NHZBNJEXSA-N 310.442 -0.373 0 50 DBAA O=C(N[C@@H]1CCN(CC(F)(F)F)C1)C1=NN2CCCN=C2N1 649309449 QOJNKFWPPKPJTM-MRVPVSSYSA-N 318.303 -0.282 0 50 DBAA Cn1cc(CC(=O)N2CCN([C@@]3(C(=O)O)CCOC3)CC2)cn1 886078354 WZXGOSFKMWTTRU-HNNXBMFYSA-N 322.365 -0.650 0 50 DBAA Cc1noc(C)c1CN1CC[C@H](NC(=O)CN(C)C)[C@@H](O)C1 1616166550 ZBIDMOWTDATCIC-KBPBESRZSA-N 310.398 -0.096 0 50 DBAA N[C@@H]1C[C@@H](C(=O)N2CCN(c3cnccn3)CC2)CC[C@H]1O 1857724334 VWOXHUVRMGZSLR-YNEHKIRRSA-N 305.382 -0.387 0 50 DBAA C[C@@H](O)C1CN(c2cc(N3C[C@H](O)C[C@@H]3CN(C)C)ncn2)C1 2325785857 QRVHVNNTEKTUGB-MRVWCRGKSA-N 321.425 -0.205 0 50 DBAA O=C(Cn1cccnc1=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1 220298480 IKBFULHXHFLRKB-FAAHXZRKSA-N 318.377 -0.389 0 50 DBAA O=C(CNS(=O)(=O)C1CC1)N1CCC(C2OCCO2)CC1 225762765 FKRRIAOWBIOIAI-UHFFFAOYSA-N 318.395 -0.320 0 50 DBAA CC(C)Cc1nc(CNC(=O)CCNS(C)(=O)=O)no1 299794859 KVVLIEDMDGDDQZ-UHFFFAOYSA-N 304.372 -0.176 0 50 DBAA CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H]2CN3CCCN2CC3)O1 372981797 XYZXVTZBJGYNMJ-MJBXVCDLSA-N 324.425 -0.872 0 50 DBAA Nc1n[nH]c(CNC(=O)Cn2ccc([C@@H]3CCCNC3)n2)n1 426628798 QXHSXJRTCPHSEK-SECBINFHSA-N 304.358 -0.633 0 50 DBAA CN(C)C(=O)C[C@@]1(O)CCCN(Cc2nnnn2C2CC2)C1 643809070 DQRXBIHHTKQXKY-AWEZNQCLSA-N 308.386 -0.187 0 50 DBAA CN(C[C@H]1CCCN(CCO)C1)S(=O)(=O)N1CCCC1 828760439 OPMTVAIVYNNPOH-CYBMUJFWSA-N 305.444 -0.037 0 50 DBAA COc1nccnc1N1CCC2(CC1)N=C(N(C)C)NC2=O 1506410815 FSCVEHQDLWVPLM-UHFFFAOYSA-N 304.354 -0.128 0 50 DBAA COCCN1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 77288196 UFHOOIUMTQOKDO-NWDGAFQWSA-N 312.395 -0.589 0 50 DBAA Cc1nnc2n1[C@H](C)CN(C(=O)CCNS(C)(=O)=O)C2 97402301 YGJPMVURQONFQJ-MRVPVSSYSA-N 301.372 -0.571 0 50 DBAA CC(C)n1cnnc1CCNC(=O)Cc1c[nH]c(=O)n(C)c1=O 219101856 MOVKTDJEIOKNSE-UHFFFAOYSA-N 320.353 -0.853 0 50 DBAA CC[C@@H](NC(=O)c1c[nH]nc1-n1cnnn1)c1ccnn1C 222957370 JJCBYXVYRCYZID-SECBINFHSA-N 301.314 0.000 0 50 DBAA CCC1CCN(S(=O)(=O)N[C@H](CO)c2nncn2C)CC1 874434821 FHLOTKKJCRKPEF-LLVKDONJSA-N 317.415 -0.195 0 50 DBAA NC(=O)NC(=O)c1cccc(NC(=O)[C@H]2CCOC(=O)N2)c1 1363010301 HXKWGNDKYZASLE-SECBINFHSA-N 306.278 -0.068 0 50 DBAA Cc1cc(C)nc(N2C[C@@H]3CN(CCO)C[C@]3(C(=O)O)C2)n1 1565511242 FXYQWDAOIROYDQ-WFASDCNBSA-N 306.366 -0.091 0 50 DBAA N[C@@H](CNS(=O)(=O)c1ccnc(Br)c1)C(=O)O 1775954716 BIGRWEZIPQRHKV-LURJTMIESA-N 324.156 -0.466 0 50 DBAA CS(=O)(=O)N1CCN(C(=S)NC[C@H]2CCCO2)CC1 612324 SBPLECACXCZHIM-SNVBAGLBSA-N 307.441 -0.383 0 50 DBAA CC1=C(C(=O)NCCSc2nnnn2C)[C@@H](C)NC(=O)N1 67742153 ZTCROOLQCKJJOU-ZCFIWIBFSA-N 311.371 -0.606 0 50 DBAA CN(CCO)C(=O)C[C@H]1C(=O)NCCN1Cc1cccs1 72158253 QGQRBSJFRMRTJJ-LBPRGKRZSA-N 311.407 -0.111 0 50 DBAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC[C@H]1CC(=O)N(C(C)C)C1 219478339 ZGXFBJFHNQIJLY-SNVBAGLBSA-N 322.365 -0.713 0 50 DBAA O=C1CNCCN1CC(=O)N1CC[C@H](CN2CCCCC2)C1 238085037 QFZAYXVCQHOANX-CQSZACIVSA-N 308.426 -0.247 0 50 DBAA Cc1cc(N2CC(=O)N(C)C2)nc([C@H](C)N2CC(=O)N(C)C2)n1 408234340 CHMZZYOWRYAGCW-NSHDSACASA-N 318.381 -0.187 0 50 DBAA O=C(c1cc(F)c(F)c(F)c1F)N1C[C@H](O)[C@H](O)[C@H](O)C1 888099625 DVOZFJXDSFSNOG-PHBYFZBNSA-N 309.215 -0.219 0 50 DBAA C[C@@H](O)[C@@H](O)CN1C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1 930925593 AYYIUXKPVNKZGZ-RZFFKMDDSA-N 318.373 -0.155 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cnc(O)n1C)C2 952848843 VLCMOKPGTAUJAR-OTYXRUKQSA-N 308.338 -0.650 0 50 DBAA NC(=O)c1cnc(C(=O)NC[C@H](O)CN2CCCCCC2)cn1 1772704260 DHXPFJSLDKHFEP-NSHDSACASA-N 321.381 -0.458 0 50 DBAA COC(=O)[C@H](CO)NC(=O)CN(C)C(=O)OCc1ccccc1 4763150 NERWJOQJZMAVKZ-LBPRGKRZSA-N 324.333 -0.095 0 50 DBAA CN1CCN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1CCO 107009545 KYSSYCOKKNQSGP-CYBMUJFWSA-N 321.425 -0.060 0 50 DBAA CC(=O)N1CCCN(S(=O)(=O)c2c(N)noc2C)CC1 408420198 SQCUSUGTYUQJQS-UHFFFAOYSA-N 302.356 -0.192 0 50 DBAA N=c1nc(CNC(=O)C2CCN(C3CCOCC3)CC2)[nH][nH]1 426443407 PQJUPSNSSUDJOJ-UHFFFAOYSA-N 308.386 -0.276 0 50 DBAA CCS(=O)(=O)NC[C@@H](C)NCCc1nc(N)cc(O)n1 584899013 KSNHEKQAJSHCTF-MRVPVSSYSA-N 303.388 -0.776 0 50 DBAA CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CC([C@@H](C)O)C2)C1 585131579 ZQSKIFHOUAJCKM-GHMZBOCLSA-N 304.412 -0.113 0 50 DBAA Cc1ncnc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c1C 1529169066 SHSXEVWWKPUACA-NWDGAFQWSA-N 314.411 -0.218 0 50 DBAA CC(=O)NCC(=O)N[C@H]1CC[C@@H](NC(=O)c2cnccn2)C1 1857681738 DPSFCXAAUMLEOT-WDEREUQCSA-N 305.338 -0.620 0 50 DBAA CC(C)(C)c1nc(=NC(=O)N=c2ccn(CCC(N)=O)[nH]2)[nH][nH]1 2325868589 BZQBAWFKIIGKKC-UHFFFAOYSA-N 320.357 -0.338 0 50 DBAA Cn1c(C(=O)NCc2cnc3c(c2)CCC3)cc(=O)n(C)c1=O 65406722 ORXRYWGPNCESHM-UHFFFAOYSA-N 314.345 -0.102 0 50 DBAA COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 100810553 KBJMFMOBQVOSQL-ZJUUUORDSA-N 303.274 -0.315 0 50 DBAA CCn1cnnc1CCNC(=O)[C@@H]1CCCN1S(C)(=O)=O 219388325 RKFSTFQJYKYYNM-JTQLQIEISA-N 315.399 -0.619 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CC[C@](O)(c2ccccc2)C1 221393936 ADGQPSVRMNHBLA-OAHLLOKOSA-N 303.318 -0.342 0 50 DBAA COCCn1cnnc1CN(C)CC(=O)N1CCN(C)CC1 243919595 BPMNRTAWGCSJMP-UHFFFAOYSA-N 310.402 -0.870 0 50 DBAA CCOCCN1CCN(C(=O)Cn2nc(C)oc2=O)C[C@H]1C 639778659 NRHWALZHGXCNHO-LLVKDONJSA-N 312.370 -0.286 0 50 DBAA COc1nccnc1CN1CCN([C@]2(C(N)=O)CCOC2)CC1 886026709 OOEPJMGTDPMQDP-OAHLLOKOSA-N 321.381 -0.753 0 50 DBAA Cc1nnc(N2CCN([C@]3(C(=O)O)CCOC3)CC2)nc1C 886094646 BKKRXIMCXCEHOH-CQSZACIVSA-N 307.354 -0.146 0 50 DBAA Cc1nnc(N2C[C@H](C(=O)N3CCCNC(=O)C3)CC2=O)s1 1857738877 CFSHYLNGNUUGGJ-SECBINFHSA-N 323.378 -0.452 0 50 DBAA CCn1cc(NC(=O)c2c(C(=O)O)cnn2C)c(C(N)=O)n1 12397576 BHSWLGAALLMXJS-UHFFFAOYSA-N 306.282 -0.314 0 50 DBAA COCCN1CCC[C@@](O)(CN2CCC(C(N)=O)CC2)C1=O 67675376 ZRVMQRCPJQZNJY-OAHLLOKOSA-N 313.398 -0.816 0 50 DBAA C[C@H]1CN(C(=O)CCn2cc(S(N)(=O)=O)cn2)C[C@@H](C)N1 153540118 UPTFIBZZIXTJCY-AOOOYVTPSA-N 315.399 -0.871 0 50 DBAA CCCS(=O)(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C 182725632 XGCNRJZVFYILID-UHFFFAOYSA-N 312.351 -0.216 0 50 DBAA COCCn1cnnc1CCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1N 299789233 USSFMKRSCCWECY-WVWOOGAGSA-N 305.382 -0.267 0 50 DBAA CNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCc3cccnc32)CC1 333333886 ADPOPYUCLOMPKU-GFCCVEGCSA-N 324.406 -0.280 0 50 DBAA CC(C)[C@@H](C(=O)O)N1CC[C@H](NC(=O)c2cn(C)cn2)C1=O 343989794 PHKAFOCLQZWXFQ-ONGXEEELSA-N 308.338 -0.140 0 50 DBAA Cc1cnn([C@H](C)CNC(=O)c2c[nH]nc2-n2cnnn2)c1 534581185 XRPILFWIPOVIHH-SECBINFHSA-N 301.314 -0.119 0 50 DBAA CN(CC(=O)N1CCNC(=O)C1)C[C@@]1(O)CCc2ccccc21 829309563 GIVALUWUXGRVSI-KRWDZBQOSA-N 317.389 -0.289 0 50 DBAA CS(=O)(=O)CCC(=O)NCc1nnnn1-c1ccccc1 1506414245 WYKUSNFQELUNHN-UHFFFAOYSA-N 309.351 -0.287 0 50 DBAA O=C(CN1CCc2[nH]nc(C(=O)O)c2C1)NC[C@@H]1CCCO1 1857675585 AGVSEZMJNUSXEH-VIFPVBQESA-N 308.338 -0.239 0 50 DBAA CC1=C(C(=O)NCCSc2nnnn2C)[C@H](C)NC(=O)N1 67742155 ZTCROOLQCKJJOU-LURJTMIESA-N 311.371 -0.606 0 50 DBAA CNC[C@H]1CCCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)C1 178335588 WAJNOYPGIMQLFN-NEPJUHHUSA-N 303.428 -0.132 0 50 DBAA CC(=O)N1CCO[C@@H](CNC(=O)CN(C)Cc2ccncc2)C1 219912326 KPORENMAXBVZNC-HNNXBMFYSA-N 320.393 -0.123 0 50 DBAA O=C(O)[C@H]1CN(C(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)CCO1 262935126 GVZICYCJRGECQV-CMPLNLGQSA-N 322.317 -0.060 0 50 DBAA Cn1cc(C(=O)NCCn2c(O)nc3ncccc3c2=O)nn1 575610072 VWUFCSIIPSOJJO-UHFFFAOYSA-N 315.293 -0.944 0 50 DBAA O=C1CN(CCCNC(=O)NC[C@H](O)c2ccccc2)CCN1 584903795 DYWOCHIYAJXPOT-AWEZNQCLSA-N 320.393 -0.159 0 50 DBAA O=C([C@@H]1CC(=O)N(C2CC2)C1)N1CCN(Cc2nc[nH]n2)CC1 652903666 HUWDPVRVODCNHJ-LLVKDONJSA-N 318.381 -0.540 0 50 DBAA CCC(CC)(C(=O)O)C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1OC 663127507 MKWIIUWJDMTOQL-BDAKNGLRSA-N 307.368 -0.194 0 50 DBAA O=C(NC[C@@H](O)c1ccccc1F)C1=NN2CCCN=C2N1 818061368 FHCCHBDTTNBGKY-LLVKDONJSA-N 305.313 -0.046 0 50 DBAA CCn1ccnc1CN1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529159353 OXDGUPAWALGFET-NWDGAFQWSA-N 316.427 -0.413 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cccnc1 1704301049 HSTRMLMRWSJLGQ-NWDGAFQWSA-N 313.379 -0.282 0 50 DBAA CN1CC[C@@H]2CN(C(=O)CN3C(=O)NC(C)(C)C3=O)C[C@@H]2C1=O 1775982267 NFMUYUPSLUVDCZ-ZJUUUORDSA-N 322.365 -0.747 0 50 DBAA CN1C(=O)[C@H](CC(=O)NCCn2cc(Cl)cn2)N(C)C1=O 91664219 BCVQEKUQDZVULO-VIFPVBQESA-N 313.745 -0.065 0 50 DBAA CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@H]2CCOC2)CCO1 681943714 NTVPHAGIBINUKS-NWDGAFQWSA-N 314.338 -0.817 0 50 DBAA CN1CCCN(CC(=O)N2CCC(N3CCOCC3)CC2)CC1 823778410 YORUVJKEDMEIGG-UHFFFAOYSA-N 324.469 -0.053 0 50 DBAA COC(=O)/C=C/C(=O)N[C@@H]1CCCN(Cc2nccn2C)C1=O 1875378900 IAOITJNQJWVTSJ-MVIFTORASA-N 320.349 -0.244 0 50 DBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccc(-c2nc[nH]n2)cc1 1940194946 DURZYFXYHQRALZ-FDYHWXHSSA-N 316.317 -0.271 0 50 DBAA O=S1(=O)C[C@@H](O)[C@H](NNC(=S)Nc2ccccc2)C1 4982298 RBAKDQSYVJNMMK-NXEZZACHSA-N 301.393 -0.365 0 50 DBAA CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1nn(C)c2c1CCCC2 67895858 PBNVPYFPDRKHOP-GWCFXTLKSA-N 319.409 -0.023 0 50 DBAA CCCC[C@@H]1C(=O)N(C)CCN1C(=O)Cc1c[nH]c(=O)[nH]c1=O 77320931 MIBAIDOOTOEIAJ-LLVKDONJSA-N 322.365 -0.535 0 50 DBAA COc1cc(-c2nn[nH]n2)ccc1OCC(=O)N[C@@H](C)C(=O)O 218392086 ADDFJFAPDYADPJ-ZETCQYMHSA-N 321.293 -0.157 0 50 DBAA COCCn1nnnc1[C@@H]1CN(CCn2ccc(C)n2)CCO1 244795011 QYAOHWFQMLIOAK-ZDUSSCGKSA-N 321.385 -0.102 0 50 DBAA Cc1cc(CC(=O)N2CCN3C(=O)CNC(=O)[C@@H]3C2)ccc1F 299760540 WAVBLDZOVOTFNE-ZDUSSCGKSA-N 319.336 -0.154 0 50 DBAA CN1CCN(C(=O)c2cn([C@@H]3CCCNC3)nn2)C(C)(C)C1=O 333351387 BEQFVSLAOHJKPS-LLVKDONJSA-N 320.397 -0.105 0 50 DBAA CN1CCN(S(=O)(=O)NCC[C@H]2CCCN(C)C2)CC1 534649946 SMERBFUOODQTNT-CYBMUJFWSA-N 304.460 -0.200 0 50 DBAA Cn1nncc1S(=O)(=O)N1CC(C)(C)O[C@@]2(CCOC2)C1 684605320 VFXGFTMCAVGYHG-LBPRGKRZSA-N 316.383 -0.226 0 50 DBAA C[C@@H]1CN(c2ccccn2)C[C@H]1C(=O)NCc1nnnn1C 886035304 RRTLPUYEGDVDSK-GHMZBOCLSA-N 301.354 -0.006 0 50 DBAA CC[C@H](C)[C@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)n1cnnn1 888089833 KJOXFLCRRLURJA-HBNTYKKESA-N 315.399 -0.189 0 50 DBAA NS(=O)(=O)c1nc(C(=O)NC[C@H](O)C2CC2)n2ccccc12 952882834 KKQIZXISNGDFEO-JTQLQIEISA-N 324.362 -0.518 0 50 DBAA COC(=O)/C=C/CNC(=O)C1CCC2(CC1)NC(=O)N(C)C2=O 1875333305 NHZVZALSXZDCHJ-ONEGZZNKSA-N 323.349 -0.058 0 50 DBAA CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC)[C@H]1NC(=O)c1ccccc1 391395 HBKLTLXOGQQJLE-ZHZXCYKASA-N 311.334 -0.476 0 50 DBAA Cc1n[nH]c(SCCNC(=O)[C@@H]2C[C@@H](C)NC(=S)N2)n1 67641749 SFEFHSMCQRDRFP-SVRRBLITSA-N 314.440 -0.054 0 50 DBAA CC(C)OCC(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 145315631 PBXCXFILHXMMOZ-UHFFFAOYSA-N 319.427 -0.104 0 50 DBAA Cc1ccn2c(=O)c(C(=O)N3CCOC[C@@H]3C(=O)O)cnc2c1 262402422 AHBYPXYTISTZTE-LLVKDONJSA-N 317.301 -0.071 0 50 DBAA COC[C@H](C)S(=O)(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1 328645932 ZVECCJPAFRMKJC-DRZSPHRISA-N 317.411 -0.208 0 50 DBAA CN1CCC[C@H]1C(=O)NCC1CCN(S(C)(=O)=O)CC1 407982811 JVUNWXPFOGKLAM-LBPRGKRZSA-N 303.428 -0.132 0 50 DBAA Cn1cc(CN2CCNC(=O)C2)c(I)n1 585136558 KODXQRSPCIWIJJ-UHFFFAOYSA-N 320.134 -0.044 0 50 DBAA CN(Cc1ccco1)C(=O)CN1CC[C@](O)(Cn2ccnn2)C1 671553585 WVIFNEWEXFXJDG-OAHLLOKOSA-N 319.365 -0.034 0 50 DBAA Cc1nnc(CN2CCCN(C(=O)Cn3cnnn3)CC2)o1 980677769 VLVHSVPWEIOTHE-UHFFFAOYSA-N 306.330 -0.901 0 50 DBAA N[C@H]1CN(S(=O)(=O)c2cccc3nsnc23)C[C@@H]1O 1565511499 WLDZWCZVJHUXLN-XPUUQOCRSA-N 300.365 -0.616 0 50 DBAA Cn1nccc1CC(=O)N1CCN([C@@]2(C(=O)O)CCOC2)CC1 1775959764 VHHRCEZBSGOJNQ-HNNXBMFYSA-N 322.365 -0.650 0 50 DBAA Cc1ncn(C)c1C(=O)N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1 1857720502 XAGSHNFKYGVKQZ-AVGNSLFASA-N 308.382 -0.318 0 50 DBAA COCc1nc(O)cc(NC[C@@H]2CCS(=O)(=O)N2C)n1 1875331837 WKUYRSKTJVXDEA-QMMMGPOBSA-N 302.356 -0.226 0 50 DBAA O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1)NCCO 72126316 ALXMXRZDRVMIFC-CYBMUJFWSA-N 309.341 -0.375 0 50 DBAA CN1C(=O)N(C)[C@@H]2O[C@H](C3O[C@@H]4[C@@H](O3)N(C)C(=O)N4C)O[C@@H]21 239433289 XMFICYZJZLFAAI-BGJNVIQHSA-N 314.298 -0.969 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)CCO1 262935134 GVZICYCJRGECQV-PWSUYJOCSA-N 322.317 -0.060 0 50 DBAA CN(C)C(=O)N1CCC(C(=O)NCc2cnc(O)nc2O)CC1 299756994 FWMHVUIQNFIBJU-UHFFFAOYSA-N 323.353 -0.102 0 50 DBAA CNC(=O)C1(c2nc(-c3cn(C)c(=O)nc3O)no2)CCC1 350794169 JSQHLMCNRNFNRJ-UHFFFAOYSA-N 305.294 -0.296 0 50 DBAA CN(C)C(=O)N1CCC(C(=O)N2C[C@@H]3NCCO[C@H]3C2)CC1 534580238 SFPZIUXHXLYXSH-STQMWFEESA-N 310.398 -0.421 0 50 DBAA Cn1nncc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 791885557 BDOXQSRUPCAUKU-UHFFFAOYSA-N 324.309 -0.318 0 50 DBAA Cc1[nH]nc(O)c1CC(=O)N1CC[C@@H]2OCc3cnnn3[C@@H]2C1 1076099859 KAGADTWNFVPYBU-NEPJUHHUSA-N 318.337 -0.070 0 50 DBAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)Cn1[nH]nnc1=N 1506417807 LLGQAHPCQYDWRW-UHFFFAOYSA-N 312.337 -0.070 0 50 DBAA CN(Cc1noc(-c2ccccc2)n1)C(=O)[C@@H]1CNCC(=O)N1 71751917 GNLRIDQVABHDND-NSHDSACASA-N 315.333 -0.217 0 50 DBAA COCCn1nnnc1[C@H]1CN(CCn2ccc(C)n2)CCO1 244795010 QYAOHWFQMLIOAK-CYBMUJFWSA-N 321.385 -0.102 0 50 DBAA COCC(=O)N1CC[C@@H](Nc2ncccc2C(N)=O)[C@H](O)C1 299766477 DLSHAQHRYMCFDN-GHMZBOCLSA-N 308.338 -0.799 0 50 DBAA Cc1cc(NC(=O)CN2CCC[C@H]2c2nc(C(N)=O)no2)no1 328643059 RGVOSDHGDSSEBD-QMMMGPOBSA-N 320.309 0.241 0 50 DBAA CN1C(=O)[C@@H]2CN(C(=O)c3cnccc3N(C)C)CCN2C1=O 363912866 UHCLVOPQYYWPDW-LBPRGKRZSA-N 317.349 -0.134 0 50 DBAA CNC(=O)[C@H]1CN(S(=O)(=O)CCC(F)(F)F)CCO1 375109743 DLCZNTWLNPCMGS-SSDOTTSWSA-N 304.290 -0.285 0 50 DBAA CCS(=O)(=O)N1CCC[C@@H](C(=O)NCC(=O)N(C)OC)C1 585114269 XDMPGAQFDGTNMT-SNVBAGLBSA-N 321.399 -0.816 0 50 DBAA CCN(CC(C)=O)S(=O)(=O)c1cc(C(=O)NC)n(C)c1 585114756 XOPLHXUANUFALD-UHFFFAOYSA-N 301.368 -0.016 0 50 DBAA CCN1[C@@H](C)CN(C(=O)[C@H](CC(=O)OC)NC(C)=O)C[C@H]1C 585126887 KRPURNDGPWFPFK-LOWVWBTDSA-N 313.398 -0.005 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cnc(C)cn3)C2)C1 888099006 ZSKKSMXQJINTSP-SNVBAGLBSA-N 317.349 -0.796 0 50 DBAA CCc1nnc(CNC(=O)[C@@H]2CCCN(CC(N)=O)C2)s1 952970785 LSNVOEHSSIXWQC-SECBINFHSA-N 311.411 -0.086 0 50 DBAA Cc1nc(-c2nccn2[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)cn1C 1857730079 XYGGTHVHMGUBEQ-PWSUYJOCSA-N 314.349 -0.136 0 50 DBAA CN(C)C/C=C/C(=O)NC[C@]1(CO)COCC2(CCC2)N1C 1875377084 RWFHOEVNFDQMLD-NBUZRDOWSA-N 311.426 -0.164 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(CO)c2)N1C 1875402627 JEHOFCZEGYTLHP-ABAIWWIYSA-N 309.366 -0.615 0 50 DBAA CC(C)N1CCN(C(=O)CCN2C[C@H](C(=O)O)CC2=O)CC1 65403642 AWLNLWMXMNJDDF-GFCCVEGCSA-N 311.382 -0.138 0 50 DBAA CCn1c([C@@H]2CCCNC2)nn(CC(=O)N2CCOCC2)c1=O 67654772 XGRZPLNCGVXFOS-GFCCVEGCSA-N 323.397 -0.610 0 50 DBAA Cn1cc([C@@H](NS(=O)(=O)C[C@@H]2CCCO2)C(=O)O)cn1 130817971 BYLMUHGWWYUWRU-VHSXEESVSA-N 303.340 -0.356 0 50 DBAA COC(=O)c1cn([C@H]2CCS(=O)(=O)C2)cc2c(=O)[nH]nc1-2 253397901 BRGUHRRRCFKPHR-ZETCQYMHSA-N 311.319 -0.178 0 50 DBAA CC(=O)N1CCN([C@@H]2CN(CCS(C)(=O)=O)C[C@H]2C)CC1 257365882 ADALNMAITKYTPN-TZMCWYRMSA-N 317.455 -0.485 0 50 DBAA O=C(O)[C@@H]1COCCN1C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 262487813 LMVGEKIHUFXNBN-JQWIXIFHSA-N 322.317 -0.060 0 50 DBAA C[C@H](N)[C@@H]1CCCN(C(=O)[C@H]2CCCN2S(C)(=O)=O)C1 408519244 CXCFCTCYMFSXAX-QJPTWQEYSA-N 303.428 -0.004 0 50 DBAA CS(=O)(=O)NCCC(=O)N1CCC(c2ncon2)CC1 426510448 UWDVFSKSEHCNLU-UHFFFAOYSA-N 302.356 -0.285 0 50 DBAA Cn1cnnc1CCC(=O)N1CCC[C@H]1C(=O)N1CCOCC1 426518993 PLJCCHNSDGDNPV-LBPRGKRZSA-N 321.381 -0.403 0 50 DBAA CN(C[C@H](O)CO)C(=O)c1cccc(-c2ccc(=O)n(C)n2)c1 534656719 CFNMWBODNPLFPP-ZDUSSCGKSA-N 317.345 -0.128 0 50 DBAA CCS(=O)(=O)N1CCC[C@H](C(=O)NCC(=O)N(C)OC)C1 585114268 XDMPGAQFDGTNMT-JTQLQIEISA-N 321.399 -0.816 0 50 DBAA CC[C@]1(O)CCN(C(=O)Cc2c(C)nc(O)nc2O)C[C@@H]1O 1073332428 MXGNYSIAFQURFM-HZMBPMFUSA-N 311.338 -0.527 0 50 DBAA CO[C@@H]1COC[C@@H]1NC(=O)NC[C@H](O)c1c(C)nn(C)c1C 1364291191 FIMFJRUICMJKGI-SDDRHHMPSA-N 312.370 -0.217 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)c3cncc(=O)[nH]3)C[C@@H]2O)n[nH]1 1704303205 XGRGVQYQLRKQOT-SKDRFNHKSA-N 303.322 -0.523 0 50 DBAA CC(C)[C@H](CNC(=O)[C@H](O)[C@@H](O)c1nc2ccccc2[nH]1)ON 1875344282 AQUBQVGWDCBYKK-YNEHKIRRSA-N 322.365 -0.012 0 50 DBAA CCn1cnnc1CCNC(=O)[C@H]1CCCN(CC(N)=O)C1 55325569 VRFDRHPGBRFVFS-NSHDSACASA-N 308.386 -0.846 0 50 DBAA CN1CCN(C[C@@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2CO)CC1 92037506 DPLLPKXKNFGTRY-ZIAGYGMSSA-N 306.410 -0.057 0 50 DBAA CNC(=O)CN1CCN(c2nc(C)cc(NC)n2)C[C@@H](O)C1 97288876 SVHZTSUZFWALIL-NSHDSACASA-N 308.386 -0.944 0 50 DBAA CCN(C(=O)CN1CCC[C@H]1CO)[C@H]1CCS(=O)(=O)C1 112828718 QMYVCVNRZZTODI-RYUDHWBXSA-N 304.412 -0.521 0 50 DBAA CC(C)Cc1noc(CN(C)C(=O)C[C@H]2NC(=O)NC2=O)n1 215604641 BMYGNUDRNXCGEL-MRVPVSSYSA-N 309.326 -0.175 0 50 DBAA Cc1cc(C(=O)N(C)C[C@H](O)CN2CCOCC2)cc(O)n1 271939188 FAZOZESIUNXGEU-ZDUSSCGKSA-N 309.366 -0.139 0 50 DBAA C[C@@H]1NC(=O)CC[C@H]1NC(=O)N1CCS(=O)(=O)C[C@@H]1C 408429860 ZXBCAYNROJGFAG-LPEHRKFASA-N 303.384 -0.518 0 50 DBAA COc1cc(OC)nc(N2C[C@@H](O)[C@H](Oc3cnn(C)c3)C2)n1 624423168 ZHBRRZUKNGJHSN-GHMZBOCLSA-N 321.337 -0.144 0 50 DBAA CNC(=O)C[C@]1(O)CCCN(Cc2nnnn2C(C)(C)C)C1 643816769 GPWRYUQEZGMZKH-CQSZACIVSA-N 310.402 -0.109 0 50 DBAA CN(C(=O)[C@@H]1CCCN(CC(F)(F)F)C1=O)c1nn[nH]n1 825531577 LZTDJAMPRRBMAH-LURJTMIESA-N 306.248 -0.037 0 50 DBAA CC(=O)NCCC(=O)N1CCC2(CC1)OCC[C@@](C)(O)[C@@H]2O 1704300795 ZTFNCDSBESJGNI-UONOGXRCSA-N 314.382 -0.594 0 50 DBAA CO[C@H]1C[C@@H](C(=O)N2CCN(c3nc[nH]n3)CC2)CC[C@@H]1N 1857732432 QIMCTLPFLWKHTB-SRVKXCTJSA-N 308.386 -0.404 0 50 DBAA Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1 34238977 JUTLSTZAVHUSSG-AYQXTPAHSA-N 301.303 -0.714 0 50 DBAA O=C(NCc1nnc2n1CCC2)c1cn(C[C@@H]2CCCO2)nn1 72125551 MJKNSEFQNNDMGJ-JTQLQIEISA-N 317.353 -0.075 0 50 DBAA O=C(c1cnccn1)N1CCC(N2CCOC[C@@H](O)C2)CC1 77436521 BMRNWNYJDZQNLD-ZDUSSCGKSA-N 306.366 -0.226 0 50 DBAA O=C(NCCN1CCN(c2ncccn2)CC1)c1c[nH]nn1 194204412 JHBHEWYBUOCRJU-UHFFFAOYSA-N 302.342 -0.853 0 50 DBAA CN1CCN(c2ncc(B(O)OC(C)(C)C(C)(C)O)cn2)CC1 200310156 ZMIIGABFYNUQRH-UHFFFAOYSA-N 322.218 -0.518 0 50 DBAA CC(C)(CNC(=O)CN1C[C@@H](F)C[C@H]1CO)N1CCOCC1 330576816 RIWPQWNMZSMPDD-STQMWFEESA-N 317.405 -0.382 0 50 DBAA CO[C@@H]1[C@@H]2C[C@@H]3[C@@H]1N(C(=O)Cn1cc(C(=O)O)nn1)C[C@@H]3C2 394293528 PWAVWVHMTLMEOW-GOTDPSQWSA-N 306.322 -0.142 0 50 DBAA CO[C@H]1CNC[C@@H]1NC(=O)C1CCN(C2CCOCC2)CC1 534631161 PHGHDZZPNZDTFE-GJZGRUSLSA-N 311.426 -0.020 0 50 DBAA C[C@H](CC(=O)N1CCS(=O)(=O)C[C@H]1C(=O)O)n1ccnc1 653289980 FHUYPKSSGASBBN-ZJUUUORDSA-N 315.351 -0.456 0 50 DBAA N=c1nn[nH]n1CC(=O)NCC1(N2CCOCC2)CCCCC1 827863931 HHAFUJCLWNDVTC-UHFFFAOYSA-N 323.401 -0.763 0 50 DBAA CCn1nc(C)c(CN2CCN([C@]3(C(N)=O)CCOC3)CC2)n1 886093784 HYYBAFYVDXRSLF-OAHLLOKOSA-N 322.413 -0.632 0 50 DBAA CCOC(=O)CN(C)C(=O)CS(=O)(=O)c1cccnc1 952880103 BQFCPVRJDXZLGL-UHFFFAOYSA-N 300.336 -0.123 0 50 DBAA CS(=O)(=O)N1CCC[C@@H](CNC(=O)CN2CCCC2)C1 952989484 QODSVYSYJDIMMW-LBPRGKRZSA-N 303.428 -0.130 0 50 DBAA COC(=O)N1CC(C)(NC(=O)N[C@H]2CCc3c(nnn3C)C2)C1 1616033036 ZIRPOQFAHQIGED-VIFPVBQESA-N 322.369 -0.188 0 50 DBAA CCn1c([C@H]2CCCNC2)nn(CCCn2cnnn2)c1=O 67756409 GIBVOOTZEOPNCM-NSHDSACASA-N 306.374 -0.392 0 50 DBAA CCCCS(=O)(=O)N[C@H]1CN(CC(N)=O)C[C@@H]1C1CC1 91452500 ZMNFIOLKNUDSEE-NEPJUHHUSA-N 303.428 -0.098 0 50 DBAA COc1cc2nc(N3CCNC[C@@H](O)C3)nc(N)c2cc1OC 97694915 RBJKFWCUWNBTAJ-SECBINFHSA-N 319.365 0.000 0 50 DBAA CNC(=O)[C@H]1CN(CCN2C(=O)NC3(CCCC3)C2=O)CCO1 364677131 QLDGJEXSAUNCQH-LLVKDONJSA-N 324.381 -0.702 0 50 DBAA CCn1ncc(C(=O)N[C@H]2COC[C@@H]2N2CCN(C)CC2)c1C 534638685 JEOTZMMWDYJPNG-GJZGRUSLSA-N 321.425 -0.044 0 50 DBAA Cc1cc(O)nc(CCNC(=O)CN2CCCN(C)CC2)n1 584890517 HUOGVCZKZGDCAE-UHFFFAOYSA-N 307.398 -0.213 0 50 DBAA Nc1nc(CCCNS(=O)(=O)N2CCOCC2)cs1 670467503 LQONJFXXFYYDBV-UHFFFAOYSA-N 306.413 -0.176 0 50 DBAA CN(C)[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)CCC1=NNC(=O)CC1 1074562283 PAMZDUZIYLPVCI-PUPMMZHASA-N 308.382 -0.134 0 50 DBAA NC(=O)[C@]1(NC(=O)c2ccc(-c3cn[nH]c3)cn2)CCOC1 1418223373 SUAPVTIYXCWJDL-AWEZNQCLSA-N 301.306 -0.154 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccoc1 1704300803 WQEGZFHJAXBXRN-WDEREUQCSA-N 302.352 -0.084 0 50 DBAA O=C1CCC[C@@H]2CN(Cc3nnc4c(=O)[nH]ccn34)C[C@@H]2N1 1875281563 HSIWQPRUHDWLMU-ZJUUUORDSA-N 302.338 -0.482 0 50 DBAA COC(=O)[C@H]1CC[C@H](CN)CN1C(=O)CCc1cn(C)nn1 1875356554 QABXENBAUTVCJJ-ZYHUDNBSSA-N 309.370 -0.513 0 50 DBAA CN1CC[C@@]2(CCCN(C(=O)CCNS(C)(=O)=O)C2)C1 67920640 JWGJMOUXGSMYMP-ZDUSSCGKSA-N 303.428 -0.130 0 50 DBAA Cc1cn(CC(=O)N2CCC[C@@H](c3ncc[nH]3)C2)c(=O)[nH]c1=O 77356598 VFPNNZONORSSAD-LLVKDONJSA-N 317.349 -0.026 0 50 DBAA Cn1nnc2cc(C(=O)NC[C@H]3CN4CCN3CC4)cnc21 185096034 GLUHBZZZPOWEAG-NSHDSACASA-N 301.354 -0.907 0 50 DBAA O=C(CCn1cnnn1)NCCc1nc(-c2ccccn2)no1 219362167 GPXWQJDFAVCAPO-UHFFFAOYSA-N 314.309 -0.133 0 50 DBAA O=C(CN1CCN(c2ncccn2)CC1)NCCc1cn[nH]c1 221430850 CEMYPOJSANOUDZ-UHFFFAOYSA-N 315.381 -0.319 0 50 DBAA C[C@H](C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1)N1CCOCC1 252505033 IIYHAFUUVSCOPN-QLFBSQMISA-N 311.426 -0.235 0 50 DBAA CC[C@@H]1CN(C(=O)N[C@H]2[C@@H]3CNC[C@@H]32)C[C@@H](C)S1(=O)=O 333774958 CQPRHRLSSCYEKV-JCIQBVFBSA-N 301.412 -0.189 0 50 DBAA CS(=O)(=O)[C@H]1CCN(C(=O)CS(=O)(=O)C2CCCC2)C1 407966493 OMXFLYKPLYHHBS-NSHDSACASA-N 323.436 -0.011 0 50 DBAA COc1cc(C(=O)N[C@H]2COC[C@@H]2N2CCOCC2)ccn1 534578487 GZLPGQDJBPIIDN-STQMWFEESA-N 307.350 -0.080 0 50 DBAA CC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC1(CO)CCCC1 584885250 NKVWNNAAGHXQFO-LBPRGKRZSA-N 313.398 -0.232 0 50 DBAA CN1C[C@H](NC(=O)c2cnc(N3CCOCC3)nc2)CCC1=O 584902299 VMDKISNPSPIGGK-GFCCVEGCSA-N 319.365 -0.336 0 50 DBAA O=C(O)[C@]1(N2CCN(CCN3CCOCC3)CC2)CCOC1 886071808 KWWPJLVYICGMIV-HNNXBMFYSA-N 313.398 -0.820 0 50 DBAA NC(=O)c1cc(N2CCN(CC(F)(F)CO)CC2)ncn1 895096851 YINSWBFIFVTUIH-UHFFFAOYSA-N 301.297 -0.675 0 50 DBAA C[C@]1(CO)C[C@H](O)CN1C(=O)c1cccc(OCC(N)=O)c1 1363101821 OKAKXOVBRMHRHX-XHDPSFHLSA-N 308.334 -0.492 0 50 DBAA CCc1[nH]nc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2OC)c1C 1565515561 SKDMEHWXKFPTSP-UWVGGRQHSA-N 301.368 -0.178 0 50 DBAA Cc1ncc(CN(CCO)C(=O)CNC(=O)c2nonc2C)[nH]1 1704307873 KYEYEEVPJSKGBZ-UHFFFAOYSA-N 322.325 -0.840 0 50 DBAA Cc1nnc(N2C[C@H](C(=O)NCCn3cncn3)CC2=O)s1 1857730343 NGZAQCLCNLTWJF-SECBINFHSA-N 321.366 -0.393 0 50 DBAA Cc1cc(=O)oc2cc(O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)ccc12 15206680 JWIYLOHVJDJZOQ-QOWREQOWSA-N 308.286 -0.081 0 50 DBAA COCCN1C[C@@H]2CN(c3ccnc(N)n3)C[C@]2(C(=O)O)C1 97413385 WCGZQZLDMBNQFY-QMTHXVAHSA-N 307.354 -0.472 0 50 DBAA O=C1C[C@H](Nc2c[nH]c(=O)[nH]c2=O)C(=O)N1c1ccccc1 108971048 CMBXWIBLBOYNLD-VIFPVBQESA-N 300.274 -0.193 0 50 DBAA CC(=O)N1CCCN(C(=O)N[C@H](C)CN2CCOCC2)CC1 193588914 WRDYAFUPIRTHCO-CYBMUJFWSA-N 312.414 -0.029 0 50 DBAA COCCN1CCC[C@@H](CNC(=O)CNC(=O)N(C)C)C1 584896019 YAPPGHSHAYUFNF-LBPRGKRZSA-N 300.403 -0.268 0 50 DBAA CCn1[nH]c(C)nc1=NC(=O)CN1CCCC[C@@H](OC)C1=O 886077591 AHMZLHQKUYRFNE-LLVKDONJSA-N 309.370 -0.006 0 50 DBAA C[C@@H]1CCCCN1C1CN(C(=O)CN2C(=O)CN(C)C2=O)C1 952982128 NTEBFLXAIAGNNW-LLVKDONJSA-N 308.382 -0.034 0 50 DBAA O=C(NC[C@]1(CO)COCCN1)c1ccc(-c2cn[nH]c2)cn1 1363529227 UISRHZCOOKXUAZ-HNNXBMFYSA-N 317.349 -0.448 0 50 DBAA Cc1nnc(N2CCN(C(=O)c3cc(=O)n(C)cn3)CC2)s1 1875274424 ONIIUIUBMBLFIV-UHFFFAOYSA-N 320.378 -0.097 0 50 DBAA O=C(NC[C@H]1CC2(CCNCC2)C(=O)O1)c1ncc[nH]c1=O 2325854365 AAYRSVSTKYPJNH-SECBINFHSA-N 306.322 -0.815 0 50 DBAA CC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)c3ncc(F)cn3)CO[C@H]12 2325865527 GNEJKVXSDYRSLT-UKKRHICBSA-N 310.285 -0.984 0 50 DBAA CN1CCN(c2ncccc2CNC(=O)Cn2cnnn2)CC1 66344277 OUNXKPKIYYAXCE-UHFFFAOYSA-N 316.369 -0.864 0 50 DBAA Cc1nc(CN2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)O)C2)no1 91255694 QFCGNNQLVMZFOO-HZMBPMFUSA-N 323.353 -0.122 0 50 DBAA O=C(O)Cn1nc(C2CCOCC2)nc1C[C@@H]1NC(=O)NC1=O 97136848 NPEDEZCFXBFHHI-QMMMGPOBSA-N 323.309 -0.993 0 50 DBAA NCCN1C(=O)CC[C@@H]2CN(C(=O)CCn3cncn3)CC[C@@H]21 216974929 ZLLPYRCJAVEVGF-OLZOCXBDSA-N 320.397 -0.534 0 50 DBAA CS(=O)(=O)N[C@H]1CCN(C(=O)NCc2nccs2)C1 408179876 JTPPONNHEWDEQQ-QMMMGPOBSA-N 304.397 -0.024 0 50 DBAA O=C(Cn1ccc([C@H]2CCCNC2)n1)NCCCc1nn[nH]n1 426580788 NPCXSKJMTUMPGI-NSHDSACASA-N 318.385 -0.388 0 50 DBAA CC(C)(C)OC(=O)NCCC(=O)N1CC(S(N)(=O)=O)C1 585088053 INUSLLCITRWPBM-UHFFFAOYSA-N 307.372 -0.600 0 50 DBAA CN(C)C(=O)C[C@]1(O)CCCN(Cc2nc(N(C)C)no2)C1 643812184 ILLKWSKMRKFNMG-CQSZACIVSA-N 311.386 -0.059 0 50 DBAA CCN1CCN(CC(=O)NC[C@@H]2CCCN(CCO)C2)CC1 670449718 JIRIYUVLKMBYSL-HNNXBMFYSA-N 312.458 -0.556 0 50 DBAA O=C(N[C@H]1CCN(CCOCCO)C[C@@H]1O)c1ccccc1 1099625155 XDUURUZDHORUBU-GJZGRUSLSA-N 308.378 -0.140 0 50 DBAA CS(=O)(=O)CCN1CCC(N2CCN(CCO)CC2)CC1 1529161234 DIPVBLDRDZLRHY-UHFFFAOYSA-N 319.471 -0.895 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cc[nH]c1 1704299068 MLKVFKMZZBLRRP-QWRGUYRKSA-N 301.368 -0.349 0 50 DBAA CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 57466 JOHZPMXAZQZXHR-UHFFFAOYSA-N 303.322 -0.081 0 50 DBAA biogenic,world CCNc1ccnc(N2CCN(c3cc(=O)[nH]c(N)n3)CC2)n1 65371130 PDAATXLOJHBQND-UHFFFAOYSA-N 316.369 -0.100 0 50 DBAA CCc1ncc(C(=O)N2CCCN([C@H]3COC[C@@H]3O)CC2)cn1 95366918 TYOBMWDZVOUPID-KBPBESRZSA-N 320.393 -0.053 0 50 DBAA Cc1cc(=O)[nH]c(CCNC(=O)[C@@H](N)c2c(C)n[nH]c2C)n1 223397725 UMIPVBAESWTVSK-ZDUSSCGKSA-N 304.354 -0.223 0 50 DBAA Cc1cccnc1CNC(=O)C1CCN(S(N)(=O)=O)CC1 264136234 FRONXYLUCDJEAF-UHFFFAOYSA-N 312.395 -0.078 0 50 DBAA CC[C@@H](OC)C(=O)N1CCN(S(=O)(=O)c2nc[nH]n2)CC1 330977902 WHEBWXCQLBZUNO-SECBINFHSA-N 317.371 -0.937 0 50 DBAA COc1ccc2c(c1)=N/C(=C(/O)N(C)[C@@H]1CCS(=O)(=O)C1)C=2 334158932 DTCMRCBFVPGMHE-BFWGRDPESA-N 322.386 -0.045 0 50 DBAA C[C@H]1COCCN1CCNC(=O)c1c[nH]nc1[C@H]1CCNC1 662446304 VMPNKBGAVWGPJJ-RYUDHWBXSA-N 307.398 -0.063 0 50 DBAA Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)Cc2cncn2C)cn1 862923008 LPOOPYVDSZSMOE-QWHCGFSZSA-N 305.338 -0.341 0 50 DBAA Cc1noc(C[C@@]2(O)CCCN(CC(=O)N3CCOCC3)C2)n1 888076907 XFUPYDSFFMNGED-HNNXBMFYSA-N 324.381 -0.394 0 50 DBAA COC1(CS(=O)(=O)N2C[C@@H]3CC[C@]3(N)C2)CCOCC1 1615058337 NDUGUTFOGBZPTE-AAEUAGOBSA-N 304.412 -0.065 0 50 DBAA NS(=O)(=O)c1ccc(C(=O)N2CC[C@H](CO)[C@@H](O)C2)cc1 1649785610 ANLOQFHTWRCGIA-PWSUYJOCSA-N 314.363 -0.851 0 50 DBAA O=S1(=O)CC[C@@H](S(=O)(=O)n2nnc3ccccc32)C1 22589228 LEYVJGQUZJBAHR-MRVPVSSYSA-N 301.349 -0.204 0 50 DBAA Nc1nccc(N2CCN[C@@H](C(=O)NCc3ccccn3)C2)n1 72146832 UQWWNUZACXTGMM-GFCCVEGCSA-N 313.365 -0.452 0 50 DBAA COc1ccccc1N1CCN(C(=O)[C@H]2CNC(=O)N2)CC1=O 82098520 PTRDYRWILGDSFF-SNVBAGLBSA-N 318.333 -0.448 0 50 DBAA COCCN1CCN(c2nc(C)nc3c2cnn3C)CC1=O 179491749 YCKVWOJNCXBEFG-UHFFFAOYSA-N 304.354 -0.033 0 50 DBAA COc1ccnc(N2CCN(C(=O)c3n[nH]nc3C)CC2)n1 188783106 NCJYPCMOHSSIGP-UHFFFAOYSA-N 303.326 -0.126 0 50 DBAA O=S(=O)(NC[C@@]1(O)CCOC1)c1ccc2nc(O)oc2c1 577292462 JCLZIETUVWUMIG-LBPRGKRZSA-N 314.319 -0.037 0 50 DBAA CN1C[C@@H](CNC(=O)c2c3c(nn2C)CCCC3)OCC1=O 670454654 LMXMBYMKOWTHLY-SNVBAGLBSA-N 306.366 -0.114 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cc(C)ncn3)C2)C1 685943331 ZALZXQBUUHQVNK-SNVBAGLBSA-N 317.349 -0.796 0 50 DBAA CC(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)CCc1cnccn1 1074570275 MIXNDHZZAXEEGS-ATGSNQNLSA-N 304.350 -0.183 0 50 DBAA O=C1CCc2cc(S(=O)(=O)N[C@H]3CNC[C@@H]3O)ccc2N1 1565509445 WKCFNSPUSZFGJO-RYUDHWBXSA-N 311.363 -0.818 0 50 DBAA CC(=O)NCCC(=O)N[C@H]1CCOC[C@@H]1OCCN(C)C 1565509598 LVPKRGMOXXQCNA-STQMWFEESA-N 301.387 -0.636 0 50 DBAA COC(=O)c1cc(=N)[nH]c(N2CCOC[C@@H](C(=O)OC)C2)n1 1857675533 CFIHTDXVDBFHHL-QMMMGPOBSA-N 310.310 -0.698 0 50 DBAA Cc1cc(=O)cc(C(=O)N2CCc3nc(C(N)=O)cn3CC2)o1 1875248038 VTDAIWJWKLCOEU-UHFFFAOYSA-N 316.317 -0.058 0 50 DBAA N[C@@]12CCc3c(no[n+]3[O-])[C@@]1(O)CC(c1ccccc1)=[N+]2[O-] 19321194 QHLQGVUONBZFTR-UONOGXRCSA-N 302.290 -0.500 0 50 DBAA C[C@@H](O)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O 39945455 BCQCTWKKNHXURW-SKDRFNHKSA-N 310.306 -0.137 0 50 DBAA COCCCN1C(=O)CC[C@H]2CN(C(CO)CO)CC[C@H]21 72478982 HYNQWSQGGGICED-GXTWGEPZSA-N 300.399 -0.311 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NCc2cnn3cccnc23)C1 91585968 PFQAILFUAGITPU-NSHDSACASA-N 316.365 -0.457 0 50 DBAA COCC(=O)N1CC[C@]2(O)CCN(Cc3nonc3C)C[C@@H]2C1 95375130 CJLVBPXLNFCOKJ-IUODEOHRSA-N 324.381 -0.190 0 50 DBAA NS(=O)(=O)c1cccc(C(=O)NC[C@H]2COCCO2)c1 95380588 AUKJIPIMDTUNAO-JTQLQIEISA-N 300.336 -0.521 0 50 DBAA Cc1cc(C)n([C@H](C)C(=O)N2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)n1 331220273 JGEDKLKJLDMFTH-JHJVBQTASA-N 324.381 -0.351 0 50 DBAA Cc1cc(C)n(C[C@@H](C)NC(=O)NCCNS(C)(=O)=O)n1 426512051 GXEGOLWFXBLLSY-SNVBAGLBSA-N 317.415 -0.263 0 50 DBAA CCn1nc(C)cc1S(=O)(=O)NCCN1CCNCC1 534647348 HWFSTLOSKADLSI-UHFFFAOYSA-N 301.416 -0.605 0 50 DBAA CN(C)C(=O)CN1CCCN(S(=O)(=O)c2cn[nH]c2)CC1 37840683 MYLHIYNCDSYQQK-UHFFFAOYSA-N 315.399 -0.806 0 50 DBAA NCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cncn3)CC[C@H]21 72458381 RAFZSTONUNAMNB-NWDGAFQWSA-N 306.370 -0.924 0 50 DBAA Cc1nnc2n1[C@@H](C)CN(C(=O)CCNS(C)(=O)=O)C2 97402302 YGJPMVURQONFQJ-QMMMGPOBSA-N 301.372 -0.571 0 50 DBAA C[C@H]1CN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)CCN1 155033009 DVFMWFWIEKKJJX-VIFPVBQESA-N 317.349 -0.934 0 50 DBAA O=C(NC1CCN(C[C@@H]2CCCO2)CC1)c1c[nH]c(=O)[nH]c1=O 215188058 QGPFKFAXXHMRPZ-NSHDSACASA-N 322.365 -0.564 0 50 DBAA CSc1ncc(CN2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)cn1 215390020 SXUHRUUTXFMCSP-NSHDSACASA-N 321.406 -0.317 0 50 DBAA COCCn1cnnc1CCNC(=O)c1cccn2cnnc12 299763705 POTIMFDHFAZXPV-UHFFFAOYSA-N 315.337 -0.060 0 50 DBAA CCOCC(=O)N1CCC(C(=O)NCCn2ccnn2)CC1 534642999 VDLUVCIPPWTFJU-UHFFFAOYSA-N 309.370 -0.331 0 50 DBAA CC[C@H](C)[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)n1cnnn1 604419732 VSEKYNFVUQUAPC-AEJSXWLSSA-N 301.372 -0.436 0 50 DBAA CCN1CC[C@H](N2CCN(C[C@@H]3CN(C)CCO3)C[C@H]2C)C1=O 659902475 XAEYJMISCQTUTK-PMPSAXMXSA-N 324.469 -0.056 0 50 DBAA Cn1ncnc1CCNC(=O)c1cnc(N2CCOCC2)nc1 670471453 IGRGVDRJRXDBBL-UHFFFAOYSA-N 317.353 -0.586 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCc1nncn1C1CCCCC1 827827491 NFCZWXCICVWTIQ-UHFFFAOYSA-N 320.353 -0.049 0 50 DBAA O=C(NCC(=O)N1CC[C@H]2CCNC[C@@H]21)c1ncccc1O 1875269912 RRNGLRPDHGBVCR-MNOVXSKESA-N 304.350 -0.273 0 50 DBAA C[C@H]1CN(C)C[C@@H](C(=O)N2CCc3c(O)nc(O)nc3C2)O1 1875306865 DVMCAQZURFVTGD-KWQFWETISA-N 308.338 -0.508 0 50 DBAA Cn1c(NC(=O)[C@H]2CCn3nccc3C2)cc(=O)n(C)c1=O 2100477208 PYLPAHSRFCJYKB-VIFPVBQESA-N 303.322 -0.518 0 50 DBAA CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cn1cc(Cl)c(C)n1 67722886 RKORXVMUXIIKPS-KOLCDFICSA-N 313.789 -0.091 0 50 DBAA CCN1CC[C@@H]2[C@@H](C1)OCCN2C(=O)[C@@H](C)S(C)(=O)=O 253416399 REKONRYUGMSTPP-IJLUTSLNSA-N 304.412 -0.259 0 50 DBAA CNS(=O)(=O)C[C@H]1CCCN1C(=O)c1cnn2ccncc12 329576532 VUUHFXYBGHVLDR-SNVBAGLBSA-N 323.378 -0.117 0 50 DBAA NC(=O)c1csc(S(=O)(=O)NC[C@]2(O)CCCNC2)c1 426620322 ZPUBKULWXPIWEX-NSHDSACASA-N 319.408 -0.760 0 50 DBAA C[C@H](NS(=O)(=O)N1CCCCC1)C(=O)NCCN(C)C 583651416 LCUIAOWSPNMBNH-NSHDSACASA-N 306.432 -0.627 0 50 DBAA CCn1nnc(C)c1CN1CCN([C@@]2(C(N)=O)CCOC2)CC1 886094072 QRVWQFQQMBMGBM-HNNXBMFYSA-N 322.413 -0.632 0 50 DBAA C[C@@H]1CN2CCN1C[C@@H]2C(=O)N1CCc2c(O)nc(O)nc2C1 1875313147 XSGIPHHJMDVGRK-BXKDBHETSA-N 319.365 -0.839 0 50 DBAA CC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)[C@H](F)n3cccn3)CO[C@H]12 2325865529 GOSBOZVDIOUSSB-PREPNJAASA-N 312.301 -0.862 0 50 DBAA O=C(c1n[nH]c(-n2cnnc2)n1)N1[C@H]2CC[C@@H]1C[C@@H](CO)C2 2356161353 QXGBBCFFAVLPKG-OWUUHHOZSA-N 303.326 -0.239 0 50 DBAA CC(C)(C)CC(=O)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 95363127 SPTYPQKUQUTBGN-NEPJUHHUSA-N 318.439 -0.275 0 50 DBAA CN1CC[C@H](NC(=O)N2CCN(Cc3nccn3C)CC2)C1=O 163814042 SGEFHBBFLYPQFK-LBPRGKRZSA-N 320.397 -0.522 0 50 DBAA Cc1n[nH]c(C)c1CCN(C)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O 215300121 VJWPELOJTCHNKM-UHFFFAOYSA-N 319.365 -0.045 0 50 DBAA CNC(=O)[C@@H]1CN(CCNS(C)(=O)=O)c2ccccc2O1 264553462 SEFRTRHCXWVZKN-LBPRGKRZSA-N 313.379 -0.451 0 50 DBAA CNc1ccc(C(=O)N2CCN3C(=O)N(C)C(=O)[C@@H]3C2)cn1 367707919 NHWZGZLILKEECN-JTQLQIEISA-N 303.322 -0.158 0 50 DBAA COc1ccc(CC(=O)NC(C)(C)CNS(N)(=O)=O)cc1 952994594 ZIMXMMNAOVPNEF-UHFFFAOYSA-N 315.395 -0.074 0 50 DBAA Cc1cnn(C)c1S(=O)(=O)N1C[C@H]2COC[C@@H]1CN(C)C2 1875244643 XNKXQXFAHBKMBI-RYUDHWBXSA-N 314.411 -0.320 0 50 DBAA O[C@@]1(CN2CCN(CCc3ccccn3)CC2)CNCCOC1 77488234 DRIPUGIVCLQEMJ-QGZVFWFLSA-N 320.437 -0.407 0 50 DBAA CC(=O)N1CCN(C(=O)Cn2nc(C)c(C)c2C)C[C@@H](O)C1 91306224 KMDNDZFSFUMTGM-AWEZNQCLSA-N 308.382 -0.140 0 50 DBAA CCCN1C(=O)N[C@H](CC(=O)NCCc2ccnn2C)C1=O 216048414 ZMJDFGIGNHBEPV-LLVKDONJSA-N 307.354 -0.201 0 50 DBAA C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@@H]2C(=O)O)C1=O 269085127 LWKCLJHZCJGMHD-OTYXRUKQSA-N 309.322 -0.218 0 50 DBAA CN1CCN([C@H]2COC[C@@H]2NC(=O)c2cncc(O)c2)CC1 534637044 FLAUJOYSIPWTFC-KBPBESRZSA-N 306.366 -0.468 0 50 DBAA CCc1nccn1CCNC(=O)NCCNS(C)(=O)=O 534664005 OIPQYRRQWYTCAQ-UHFFFAOYSA-N 303.388 -0.706 0 50 DBAA N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3n[nH]c4c3CCCC4)C[C@@H]12 1857710362 SRNFFLLRUVHSQM-UMNHJUIQSA-N 324.406 -0.515 0 50 DBAA CN1CCc2ccc(C(=O)N3CCO[C@H](c4nn[nH]n4)C3)nc21 2356164887 KTRAIKITJGGVME-NSHDSACASA-N 315.337 -0.199 0 50 DBAA CN1C(=O)C(=C(N)NC(=O)c2ccccc2)C(=O)N(C)C1=O 2820717 UFTLOFSBEJYSPI-UHFFFAOYSA-N 302.290 -0.363 0 50 DBAA Cc1nc(CNC(=O)c2cn(C[C@@H]3CCCNC3)nn2)n[nH]1 65435898 MHFJIWBPYLJNSV-SNVBAGLBSA-N 304.358 -0.366 0 50 DBAA O=C(CCCn1cnnn1)N1CCC(N2CCC[C@H](O)C2)CC1 72454829 PWQBIBABAMRBSE-AWEZNQCLSA-N 322.413 -0.099 0 50 DBAA O=C(CN1CCN(c2ncccn2)CC1)NCCn1ccnc1 221282191 QKLZUOXLCHTJAK-UHFFFAOYSA-N 315.381 -0.389 0 50 DBAA O=C(O)CCNC(=O)CNC1=NS(=O)(=O)c2ccccc21 262213114 KCYOIUANSKZYHW-UHFFFAOYSA-N 311.319 -0.684 0 50 DBAA O=S(=O)(c1cnc[nH]1)N1CCC[C@](O)(Cn2ccnn2)C1 328915169 JLNOKXYCLUFLOG-NSHDSACASA-N 312.355 -0.783 0 50 DBAA COCC[C@H](NC(=O)CN1C(=O)COc2ccccc21)C(N)=O 343310598 XHCKMAGVPTYCEF-JTQLQIEISA-N 321.333 -0.581 0 50 DBAA CCCS(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1C1CCNCC1 576279397 UXAXKRNZNZXPTI-YPMHNXCESA-N 303.428 -0.037 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)N2CCc3[nH]nc(O)c3CC2)C1 952854475 JIZDCLSHOUUBQU-JTQLQIEISA-N 321.381 -0.760 0 50 DBAA O=C(N1CCC2(CC1)CNCCO2)[C@]12CNC[C@H]1CCOC2 1615547095 NXBCNZIINPNTST-CJNGLKHVSA-N 309.410 -0.407 0 50 DBAA O=C1CCCCN1CC(=O)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704350277 YMUPNBWUCSBFFE-TZMCWYRMSA-N 318.377 -0.149 0 50 DBAA COc1cc(N2CCc3nc(C(N)=O)cn3CC2)nc(OC)n1 1940193526 MOJWQZFTQKCLQG-UHFFFAOYSA-N 318.337 -0.148 0 50 DBAA COc1nc(C(=O)N2C[C@@H](O)[C@H](Cc3cnccn3)C2)nn1C 2100477232 TWWYCMUOXXQGKX-MWLCHTKSSA-N 318.337 -0.711 0 50 DBAA NC(=O)C1CCN(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)CC1 91745430 NGMFWSQAJLVGJC-GOEBONIOSA-N 317.389 -0.042 0 50 DBAA O=C([C@@H]1CCCN1C1CCNCC1)N1CCN(CCO)CC1 314732037 NHBBAQAPDDOHJY-HNNXBMFYSA-N 310.442 -0.661 0 50 DBAA CC[C@@H]1[C@@H](C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2OC)CCN1C 630083317 OLOOQADTVXEVOW-YFKTTZPYSA-N 304.412 -0.355 0 50 DBAA Cn1c(C(=O)N[C@H]2CCc3c[nH]nc3C2)cc(=O)n(C)c1=O 670446597 HRCQSOZSPROSPF-VIFPVBQESA-N 303.322 -0.906 0 50 DBAA C[C@H](CCNS(=O)(=O)N1CCCC1)N1CCN(C)CC1 821751046 ABTOFKBGZPVICY-CYBMUJFWSA-N 304.460 -0.057 0 50 DBAA O=C(CCn1cnnn1)NC[C@H]1CC(=O)N(C2CCCC2)C1 827822266 BDRWZANHTIJGJN-LLVKDONJSA-N 306.370 -0.030 0 50 DBAA Cn1nc(CN2CCCC[C@H](N[C@@H]3CCOC3)C2=O)n(C)c1=O 952889912 OVSMQVOIYBWWPL-NEPJUHHUSA-N 323.397 -0.622 0 50 DBAA O=C(O)[C@H]1CN(C(=O)CCn2ccc(O)nc2=O)C[C@@H]1C1CC1 1565508370 MBZJKPVFAKDKQK-MNOVXSKESA-N 321.333 -0.092 0 50 DBAA N=c1nc(C2CCN(C(=O)[C@@H]3CCc4ncnn4C3)CC2)[nH][nH]1 1857728056 LGQOFRGDOHVETI-SNVBAGLBSA-N 316.369 -0.223 0 50 DBAA CN(C)C(=O)c1cccnc1N1CCO[C@H](c2nn[nH]n2)C1 2356135463 FYMAXBBLQUANNG-JTQLQIEISA-N 303.326 -0.126 0 50 DBAA CCc1cc(N2C[C@H](O)C[C@@H](O)C2)nc(N2CCOCC2)n1 2356156845 SXSUACFDOKKZSN-CHWSQXEVSA-N 308.382 -0.193 0 50 DBAA Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 382012 UZFHBNXXAPGYCI-UHFFFAOYSA-N 309.351 -0.008 0 50 DBAA CN1CCN(C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@H]2CO)CC1 91440783 DFNJFZPKMYBQGU-ZIAGYGMSSA-N 321.425 -0.652 0 50 DBAA C[C@@H]1CN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)C[C@@H](C)N1 153901782 YKTGXMXLHWPOCP-XIJCSBCJSA-N 306.366 -0.694 0 50 DBAA Cc1nn(C)c(C(=O)N2CCN3CCNC(=O)[C@H]3C2)c1Cl 426734161 SXZBTKGZOSTUAN-SECBINFHSA-N 311.773 -0.362 0 50 DBAA CCCCCOCC(=O)NC1CCN(S(N)(=O)=O)CC1 585128689 KPFDMKYXMSVXCC-UHFFFAOYSA-N 307.416 -0.023 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1C(=O)c1ccc(OC)nn1 643950613 LCZISDSDBROXDQ-AWEZNQCLSA-N 308.338 -0.148 0 50 DBAA CNC(=O)C[C@]1(O)CCCN(C(=O)CNCC(F)(F)F)C1 644037565 OCVMTKCWZIHZKS-LLVKDONJSA-N 311.304 -0.372 0 50 DBAA CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CC[C@](F)(C(=O)O)C1 767213237 CXOZLHTUVNQIMT-LDYMZIIASA-N 308.331 -0.564 0 50 DBAA CN(C)C(=O)c1ccc(CNC(=O)N2CC[C@@H](O)[C@@H](O)C2)o1 1565514622 DJRKQLULQBCGRF-MNOVXSKESA-N 311.338 -0.382 0 50 DBAA O=C(C[C@@H]1CNC[C@H]1O)Nc1cnn(CCN2CCCC2=O)c1 2325786066 ZUEQDIPGPKGBSC-DGCLKSJQSA-N 321.381 -0.586 0 50 DBAA Cn1cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cn1 21557580 YYVVDUPHHWJPGZ-UHFFFAOYSA-N 305.382 -0.200 0 50 DBAA OCC1(O)CCN(c2cc(N3CCC(O)CC3)ncn2)CC1 67946527 BYAXTOKQFHNJJI-UHFFFAOYSA-N 308.382 -0.239 0 50 DBAA O=C(c1cn(CCN2CCNCC2)nn1)N1CCC[C@@H](O)CC1 77428777 KPLQUEPZJNIITE-CYBMUJFWSA-N 322.413 -0.830 0 50 DBAA O=C(NCCn1cncn1)[C@@H](Cc1ccccc1)n1cnnn1 223277902 YZUSHBYOCAZMDU-CYBMUJFWSA-N 312.337 -0.135 0 50 DBAA COC(=O)[C@]1(O)[C@H]2C=C[C@@H]3[C@H]2[C@H]2[C@H]1C=C[C@H]2[C@]3(O)C(=O)OC 247837353 MREKMNNFCOLKQB-KVJNCLLFSA-N 306.314 -0.341 0 50 DBAA NS(=O)(=O)c1cnc(NC[C@@H](CO)[C@@H]2CCOC2)s1 330073879 KTRQXWRZIOFCRH-SFYZADRCSA-N 307.397 -0.153 0 50 DBAA O=C1CN(c2ccc(C(=O)N[C@H]3CCOC[C@@H]3O)cc2)C(=O)N1 1565528010 JYELGPXIUKGYKG-RYUDHWBXSA-N 319.317 -0.378 0 50 DBAA CC(C)Cn1c(C(N)=O)nnc1N1CCN([C@@H]2CCOC2)CC1 1776006139 MVTDVIRWCCUVAR-GFCCVEGCSA-N 322.413 -0.056 0 50 DBAA CCOC(=O)N1CCN(c2nc(C(=O)OC)cc(=N)[nH]2)CC1 1857680080 ARMRVTLEWYOZQH-UHFFFAOYSA-N 309.326 -0.046 0 50 DBAA Cn1nc(C2CCOCC2)cc1C(=O)N[C@H](CC(N)=O)C(=O)O 2325825924 HZDRVFDLCMGARY-SNVBAGLBSA-N 324.337 -0.628 0 50 DBAA O=C(c1cncc(=O)[nH]1)N1CCC[C@@]12CCCN(CCO)C2=O 2356162814 LGHZBPOOMCAYQO-OAHLLOKOSA-N 320.349 -0.641 0 50 DBAA CCN(C[C@H](O)COCCNCc1ccco1)S(=O)(=O)O 3190334 YASIMFWZFRMAMT-NSHDSACASA-N 322.383 -0.129 0 50 DBAA O=C(O)[C@@H]1CN(Cc2nccn2C2CC2)CCN(C(=O)CO)C1 97636614 DUFQVDWWNITUAN-LLVKDONJSA-N 322.365 -0.445 0 50 DBAA NC(=O)CC[C@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1 225536686 KFUQROLSWRWLHA-MNOVXSKESA-N 302.396 -0.075 0 50 DBAA NC(=O)[C@@H]1COCCN1C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 271456399 SCJITZZPNOUQTA-PWSUYJOCSA-N 321.308 -0.036 0 50 DBAA CC(C)Cn1cnc(S(=O)(=O)N2CCO[C@@H](CN)C2)c1 372222688 OMWSDYDEYPEPJO-NSHDSACASA-N 302.400 -0.113 0 50 DBAA Cn1c2c(cc(C(=O)NCCc3nn[nH]n3)c1=O)CCCC2 426738991 FDZCYOLKNLJZEF-UHFFFAOYSA-N 302.338 -0.250 0 50 DBAA CNC(=O)C[C@@H]1C(=O)NCCN1C(=O)NCCCc1ccco1 534653798 RMWOHBKGINOECI-GFCCVEGCSA-N 322.365 -0.142 0 50 DBAA CN(C)C(=O)NCC(=O)N(C)C[C@@H]1CCCN(CCO)C1 584890598 FPTBSKJOZWHHPC-LBPRGKRZSA-N 300.403 -0.580 0 50 DBAA N=c1nn[nH]n1CC(=O)NC[C@H]1CCN(c2ccccc2F)C1 1506413088 GTEHAFQWRIFOPU-SNVBAGLBSA-N 319.344 -0.133 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)NC[C@]2(O)CCNC2)cc1 1506430375 ASTUBGSZCITIPA-ZDUSSCGKSA-N 313.379 -0.951 0 50 DBAA Cc1nc(N2CC[C@]3(CNC(=O)CO3)C2)c2cnn(C)c2n1 1772818898 NCIPKYGTHJZZFO-AWEZNQCLSA-N 302.338 -0.233 0 50 DBAA CNC(=O)Cc1cnc(NC(=O)CN2CCN(C)C2=O)s1 2100482856 DAKHDRZOUSSJBD-UHFFFAOYSA-N 311.367 -0.263 0 50 DBAA O[C@@]1(CNCc2n[nH]c(-c3ccncc3)n2)CNCCOC1 77379461 XBDQZUFTRLAZLE-CQSZACIVSA-N 304.354 -0.693 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@@]1(C(=O)O)CC1(C)C 663127873 UVTRFWITEARRPQ-JOAULVNJSA-N 305.352 -0.585 0 50 DBAA CN1CCN(S(=O)(=O)N[C@H](CO)c2ccc(F)cc2)CC1 828678638 YFZUQQQMTVIDJU-CYBMUJFWSA-N 317.386 -0.059 0 50 DBAA CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1ccc(CCN)cc1 1565511409 PZGSJJQHZNQCGV-STQMWFEESA-N 312.391 -0.270 0 50 DBAA NC(=O)c1csc(S(=O)(=O)N2C[C@H]3CCN[C@H]3C2)c1 1565511547 LEIYHPOVDASFHA-APPZFPTMSA-N 301.393 -0.171 0 50 DBAA C[C@H]1C[C@H]2CN(C(=O)C(=O)N3CCNC(C)(C)C3)CCN2C1 1875312335 KVWUITBUSNQVKL-STQMWFEESA-N 308.426 -0.251 0 50 DBAA COC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccc1)[C@@H](C)O 1678285 FUONNQHEMRALBH-MFKMUULPSA-N 324.333 -0.049 0 50 DBAA CS(=O)(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 13323691 QAPCQHZZINQXOJ-UHFFFAOYSA-N 311.407 -0.120 0 50 DBAA C[C@@H](C(=O)Nc1nncs1)N1CCN(S(C)(=O)=O)CC1 241081920 YSOICPKGLJGBKX-QMMMGPOBSA-N 319.412 -0.558 0 50 DBAA Cc1[nH]c(C(=O)NCCN(C)S(C)(=O)=O)c(C)c1C(=O)O 244875057 XLVMCBFPUYVOSR-UHFFFAOYSA-N 317.367 -0.049 0 50 DBAA O=C(O)[C@H]1COCCN1C(=O)Cn1c(=O)[nH]c2ccccc21 262459052 IEZGRQWJGBAYPP-LLVKDONJSA-N 305.290 -0.358 0 50 DBAA COCCn1ccc(NC(=O)N2CCO[C@]3(CCOC3)C2)n1 329870721 AFKUHWQYIAXJJC-CQSZACIVSA-N 310.354 0.553 0 50 DBAA Cc1sc(=O)n(CC(=O)NCC(=O)N2CCOCC2)c1C 330669855 DBDDHAOLIZZKMD-UHFFFAOYSA-N 313.379 -0.498 0 50 DBAA NC(=O)Cn1ccc(NC(=O)c2cccc3nc(O)oc23)n1 337432505 GXDTYZLBGGJTKD-UHFFFAOYSA-N 301.262 0.468 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)CCO1 362571704 ASTAAYJZDASIKY-ZDUSSCGKSA-N 317.301 -0.292 0 50 DBAA CS(=O)(=O)N1CCCC[C@H]1CCNC(=O)c1cnn[nH]1 670470274 CTKXGZKBENUJFH-VIFPVBQESA-N 301.372 -0.261 0 50 DBAA CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)Cn2cccn2)CCO1 681944373 YCQYLEKSZRBCRS-GFCCVEGCSA-N 324.337 -0.956 0 50 DBAA CN(CC(=O)O)c1ncc(CN[C@@H]2CC=CC[C@H]2C(N)=O)cn1 1506399976 LBXBUAKQUAFMAM-VXGBXAGGSA-N 319.365 -0.093 0 50 DBAA CC(C)OC(=O)N1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)O)C1 1616102873 AYCKDJQPGDVBNV-CABZTGNLSA-N 320.367 -0.191 0 50 DBAA Cn1c(O)nc(N2CCN(CC(F)(F)F)C(=O)C2)cc1=O 1772117712 RGSINVIQUGXFRZ-UHFFFAOYSA-N 306.244 -0.303 0 50 DBAA O=C1CC(C(=O)N2CCC(c3nnc4n3CCC4)CC2)=NN1 1875257618 XUUCOPKNXBXUKZ-UHFFFAOYSA-N 302.338 -0.194 0 50 DBAA COCCn1c(SC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C 5356285 FEFJQBTZGHQUIO-SSDOTTSWSA-N 314.367 -0.457 0 50 DBAA O=C(CN1CCN(c2cnccn2)CC1)NC[C@H]1CCCO1 42633036 HYCQILJNXDIGSR-CYBMUJFWSA-N 305.382 -0.106 0 50 DBAA CN1CCC2(CC1)CN(C(=O)C1=NNC(=O)CC1)CCN2C 67758342 RQZUIWKLBAAZNN-UHFFFAOYSA-N 307.398 -0.509 0 50 DBAA CCN(C)C(=O)Cn1ncc(N2CCO[C@H](CCN)C2)cc1=O 72145759 ATWWOALHBRXUAE-CYBMUJFWSA-N 323.397 -0.724 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCCc1noc(C2CCCC2)n1 91829787 NCESSBCDODVYCG-UHFFFAOYSA-N 321.337 -0.062 0 50 DBAA O=C(NCC(=O)N1CC[C@@H](c2nc[nH]n2)C1)c1ncccc1O 425071518 ZBJGPOCDWDPAOS-SECBINFHSA-N 316.321 -0.349 0 50 DBAA Cc1cnn([C@@H](C)CNC(=O)c2cnc3nc[nH]n3c2=O)c1 534582861 BRLUJAPPWAFTKM-VIFPVBQESA-N 301.310 -0.086 0 50 DBAA CN1CCN(CC(=O)N[C@H]2CCc3nc(N)sc3C2)CC1=O 582127033 DLFQKBWSDHROCH-VIFPVBQESA-N 323.422 -0.527 0 50 DBAA O=C(N1CCSCC1)N1CCN2CCS(=O)(=O)C[C@@H]2C1 585114906 FAYAVHURJNYEHF-NSHDSACASA-N 319.452 -0.430 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1C(=O)C1=NN(C)C(=O)CC1 818384822 OLFLESWHOFMTJQ-CQSZACIVSA-N 310.354 -0.652 0 50 DBAA O=C([C@@H]1CSCCS1)N1CCN2CCOC[C@]2(CO)C1 952992681 ISWVNXDEEZVUNC-WCQYABFASA-N 318.464 -0.260 0 50 DBAA Cc1cc(=O)cc(C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)[nH]1 1857717035 VGBQRSHSDNAMHG-DOMZBBRYSA-N 303.318 -0.143 0 50 DBAA COc1nc(C(=O)N2C[C@H]3[C@@H](CO)[C@@H]4CC[C@@]3(C2)O4)nn1C 2356153652 PRVNEMKCBPWCEV-YCWTYVPXSA-N 308.338 -0.564 0 50 DBAA COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCOC 12647615 YDSDAZJZQUWZLJ-UHFFFAOYSA-N 311.342 -0.862 0 50 DBAA Cc1ccc([C@H](CNC(=O)[C@@H]2C[C@H](O)CN2)N2CCOCC2)o1 299742007 AQBOEJMYHDHYGI-IHRRRGAJSA-N 323.393 -0.200 0 50 DBAA CCN1CCNC(=O)[C@@H]1CC(=O)NCc1ncc2c(n1)CCC2 299796229 PXFRZMUBHCAERV-ZDUSSCGKSA-N 317.393 -0.208 0 50 DBAA CN(C)S(=O)(=O)CCN1CCN(CC2CCOCC2)CC1 407951475 ZQUUQUHNPXRFFS-UHFFFAOYSA-N 319.471 -0.078 0 50 DBAA O=S(=O)(C[C@@H]1COCCO1)N1CCC2(CC1)CNCCO2 426390013 YBNHBKIOKMMYAQ-LBPRGKRZSA-N 320.411 -0.814 0 50 DBAA CSCC[C@H](NC(C)=O)C(=O)NCc1nnc(N)s1 534585463 WONKENGJKRMSIW-ZETCQYMHSA-N 303.413 -0.006 0 50 DBAA CC(C)C(=O)N1CCC[C@H](NS(=O)(=O)N2CCOCC2)C1 534586289 UNTACWPVFRVSKB-LBPRGKRZSA-N 319.427 -0.200 0 50 DBAA CCCN1C(=O)N[C@H](CC(=O)N2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)C1=O 534652419 RNVRNTBFKSWBEQ-MLGHIDQZSA-N 320.393 -0.084 0 50 DBAA CCCn1cnnc1[C@@H](C)NC(=O)c1cnc2nc[nH]n2c1=O 584887718 WIBGNTLDHPEYMF-MRVPVSSYSA-N 316.325 -0.090 0 50 DBAA CN(C)C(=O)[C@H]1CC[C@@H](C(=O)O)N(C(=O)Cn2cccn2)C1 864290857 IFYKTSZWTSJRNN-QWRGUYRKSA-N 308.338 -0.337 0 50 DBAA C[C@H]1C[C@@H](NC(=O)Cn2cnc3c(O)nc(N)nc32)CCO1 1221010904 SVCFUEDSVJKAIT-YUMQZZPRSA-N 306.326 -0.202 0 50 DBAA C[C@@H](NC(=O)N1CCN(c2ncccc2C(N)=O)CC1)C(=O)O 1506398884 ZGGOKHVEIQDLFW-SECBINFHSA-N 321.337 -0.515 0 50 DBAA CN(CC(=O)N[C@H]1CCOC[C@@H]1OCCO)Cc1cccnc1 1565515127 MYRDKYJAMZAKKH-GJZGRUSLSA-N 323.393 -0.204 0 50 DBAA O=S(=O)(NCC1CC1)c1ccc(N2C[C@@H]3C[C@]3(CO)C2)nn1 1615045823 FQDWLHXCLOLHLO-SMDDNHRTSA-N 324.406 -0.017 0 50 DBAA NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 286890 LJBMTWZCCBDJDG-UHFFFAOYSA-N 306.365 -0.645 0 50 DBAA C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NCc3ccsc3)CN2C1=O 14749373 JXPKKWOUYLPHDI-PDEGPIFNSA-N 309.391 -0.314 0 50 DBAA CCc1cc(N2CCN[C@H](C(=O)O)C2)nc(N2CCOCC2)n1 71746429 YHQGNDKKDLELPJ-LBPRGKRZSA-N 321.381 -0.262 0 50 DBAA Cc1nc(C)c(CC(=O)N2CC[C@]3(CN(C)C(=O)O3)C2)c(=O)[nH]1 72142198 XVRKOQDUOMZODR-HNNXBMFYSA-N 320.349 -0.018 0 50 DBAA C[C@H](NC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O 100881664 LUPGXOXZKGFLAV-LSGFFFPISA-N 306.318 -0.229 0 50 DBAA CNC[C@H]1CCCN(C(=O)[C@H]2CCCN2S(C)(=O)=O)C1 178335605 WAJNOYPGIMQLFN-VXGBXAGGSA-N 303.428 -0.132 0 50 DBAA Cc1ccc(OCCN)c(C(=O)NC[C@H]2CN(C)C(=O)CO2)c1 426423774 UALDIJRZNTVAAV-LBPRGKRZSA-N 321.377 -0.080 0 50 DBAA CNC(=O)[C@H](C)NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 615139725 QTQVTNLFRFXYBL-DTWKUNHWSA-N 303.318 -0.078 0 50 DBAA CC(C)n1ncnc1CN1CCN([C@]2(C(N)=O)CCOC2)CC1 886074699 PCOXXWOBFMDADL-OAHLLOKOSA-N 322.413 -0.379 0 50 DBAA C[C@@]1(O)CCOC2(CCN(CC(=O)N3CCCC3)CC2)[C@H]1O 1704300480 WNYHJXBPNBYQAG-LSDHHAIUSA-N 312.410 -0.024 0 50 DBAA CCn1nnc(=NC(=O)[C@H]2CC(=O)N(c3nccs3)C2)[nH]1 1940197447 RCEDYPMYAUVYQC-ZETCQYMHSA-N 307.339 -0.437 0 50 DBAA Cc1c(S(=O)(=O)N2CCO[C@@H](c3nn[nH]n3)C2)cnn1C 2356150178 PJZKLXRGIGJFPQ-MRVPVSSYSA-N 313.343 -0.996 0 50 DBAA CNC(=O)CN1CCN(C(=O)C2(Cn3ccnc3)CC2)CC1 299780752 BRWJINDVJDXDAP-UHFFFAOYSA-N 305.382 -0.447 0 50 DBAA CS[C@@H](C)CC(=O)N1Cc2nnc(O)n2C[C@@H]1C(=O)O 579479390 ODYZNAZGLHXPQN-NKWVEPMBSA-N 300.340 -0.079 0 50 DBAA CN(C)C(=O)C[C@]1(O)CCCN(c2ccc3nncn3n2)C1 643719671 GICJNBQLHYLYMU-CQSZACIVSA-N 304.354 -0.066 0 50 DBAA CC[C@H](C)c1ccc(S(=O)(=O)NC(C(N)=O)C(N)=O)cc1 888095965 LEBOCRQUEUCCEC-QMMMGPOBSA-N 313.379 -0.182 0 50 DBAA Cn1cc(N2CCN(C[C@@H]3CCCS3(=O)=O)CC2=O)cn1 929801640 VKTRFEOGKSJDLA-LBPRGKRZSA-N 312.395 -0.354 0 50 DBAA Cc1nn(C)cc1CN1C[C@@H]2COC[C@H](C1)N(CC(=O)O)C2 1772702856 UUSHDPGBCUVTHC-JSGCOSHPSA-N 308.382 -0.054 0 50 DBAA C[C@H]1CN(CCCNC(=O)c2cnc(C(N)=O)cn2)C[C@@H](C)O1 1772706247 VZBMSECUFBCWIT-PHIMTYICSA-N 321.381 -0.195 0 50 DBAA O=S(=O)(CCN1C[C@@H]2CNC[C@]2(CO)C1)c1ccccc1 1772712588 UGEXZZRSPXTIMQ-DZGCQCFKSA-N 310.419 -0.026 0 50 DBAA N=c1nc(O)c2c([nH]1)C1(CC2)CCN(C(=O)[C@@H]2C=CCN2)CC1 1857712827 IKCOHRBOHDRZFV-NSHDSACASA-N 315.377 -0.071 0 50 DBAA Cn1nc(C(=O)NC2(C)CS(=O)(=O)C2)c2ccccc2c1=O 1875296816 QJJIOUMGHIYTBZ-UHFFFAOYSA-N 321.358 -0.150 0 50 DBAA O=C(C1CCOCC1)N1CCN(c2cnccn2)C[C@@H](O)C1 97805627 XDZYIFHJGHLSCB-CYBMUJFWSA-N 306.366 -0.087 0 50 DBAA O=C(O)[C@H]1CN(Cc2c[nH]nn2)CCN(C2CCOCC2)C1 217921223 CCASOLYYCFTLHV-NSHDSACASA-N 309.370 -0.198 0 50 DBAA CC[C@H](NC(=O)Cc1c[nH]c(=O)n(C)c1=O)c1ccnn1C 219229514 AUMKJQJPJQNVRR-JTQLQIEISA-N 305.338 -0.383 0 50 DBAA C[C@@H]1CN(C2CCN(C(=O)CN3CCNCC3=O)CC2)CCO1 237397981 UDDJSJFEFXAULX-CYBMUJFWSA-N 324.425 -0.870 0 50 DBAA CCS(=O)(=O)CC(=O)N(CC1CC1)C[C@H]1CN(C)CCO1 328631175 KDWPLSLNKYDBSZ-CYBMUJFWSA-N 318.439 -0.010 0 50 DBAA O=S(=O)(NC[C@@H](N1CCOCC1)C(F)(F)F)C1COC1 329074400 PFEURYDBDSIPOW-SECBINFHSA-N 318.317 -0.432 0 50 DBAA O=C(CN1CCCC[C@H](O)C1=O)NCCn1ccccc1=O 644361398 NDNAVMBMEJXNAD-LBPRGKRZSA-N 307.350 -0.662 0 50 DBAA Cc1ccc(CN(CCN(C)C)C(=O)Cn2[nH]nnc2=N)cc1 952967260 YVEZVHOZQBAZGN-UHFFFAOYSA-N 317.397 -0.016 0 50 DBAA CCc1cc(CN2CCCN(C(=O)Cn3cnnn3)CC2)on1 1800409532 HQIHMGBQNGLQGM-UHFFFAOYSA-N 319.369 -0.042 0 50 DBAA O=C(NC1CC1)[C@@H]1CNCCN1C(=O)c1cnn2c1CCCC2 72152571 HAZKCOVXVJDQHZ-AWEZNQCLSA-N 317.393 -0.088 0 50 DBAA CC(C)CN1CCN(CCC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21 91663787 YHNPZHAIHXHFLS-NEPJUHHUSA-N 304.412 -0.100 0 50 DBAA CN1CCN(C(=O)c2nc3ccccc3[nH]c2=O)C[C@H]1CO 215624375 UWECAJAAEXAZLO-JTQLQIEISA-N 302.334 -0.328 0 50 DBAA CC(=O)N[C@@H](CC(C)C)C(=O)Nc1cn(C)c(=O)n(C)c1=O 291553079 SXRQELFAKDKZRG-JTQLQIEISA-N 310.354 -0.427 0 50 DBAA CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 332255884 MTQIHGFKZYJLPW-UHFFFAOYSA-N 320.393 -0.331 0 50 DBAA CN(C)[C@H]1CN(C(=O)COc2ccc(C(N)=O)cc2)C[C@@H]1O 570761714 FPIXRBNBIIBRJK-STQMWFEESA-N 307.350 -0.702 0 50 DBAA COCc1ncc2c(n1)CCN(C[C@@H](O)CN1CCOCC1)C2 639911076 VAIHRDFBYHIARH-AWEZNQCLSA-N 322.409 -0.326 0 50 DBAA CO[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1 12714415 IYSRQRYINDFSGD-LBPRGKRZSA-N 308.386 -0.094 0 50 DBAA CCCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 55175436 UVLPEPLTKKEPGM-UHFFFAOYSA-N 311.363 -0.075 0 50 DBAA CC(=O)N1CCN(C(=O)CN(C)Cc2cccnc2)C[C@H](O)C1 91635668 ZBIDWTAZYSCAEE-OAHLLOKOSA-N 320.393 -0.435 0 50 DBAA COCCn1ccnc1CN1CCN2CCN(C)C(=O)[C@@H]2C1 106273922 FAURLKRSZNNQNP-ZDUSSCGKSA-N 307.398 -0.512 0 50 DBAA COCCN1C(=O)[C@@H]2CC[C@H]1CN(CCCn1cnnn1)C2 212088858 AXWROMLXBALPGF-OLZOCXBDSA-N 308.386 -0.368 0 50 DBAA NC(=O)[C@@H]1CN(C(=O)CN2Cc3ccccc3C2=O)CCO1 264334383 WIDWOVLQUJHVIB-LBPRGKRZSA-N 303.318 -0.645 0 50 DBAA CC(C)[C@H](NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O)C(=O)O 269635514 MVUQYVHPZXPENE-HZMBPMFUSA-N 311.338 -0.068 0 50 DBAA CN(CC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)S(C)(=O)=O 408058936 AJUPVWBAZIAYAE-SNVBAGLBSA-N 324.424 -0.944 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)N2CCC(c3ncon3)CC2)C1 426492982 QQZHFRWIPHDSJG-GFCCVEGCSA-N 321.381 -0.027 0 50 DBAA O=S(=O)(C[C@H]1COCCO1)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 828388752 CUVPIGFXWGVNGE-LBELIVKGSA-N 302.396 -0.586 0 50 DBAA Cc1cnc(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)nc1N 1616084832 RISVFYOBBHFGCT-ZJUUUORDSA-N 315.399 -0.944 0 50 DBAA O=C(N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12)[C@H]1Cc2ccccc2CN1 1875248336 LMNQDJZMGRXPGV-XLWJZTARSA-N 304.346 -0.656 0 50 DBAA O=C(c1cn2c(n1)CCNCC2)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 2100477590 BZVXTIWNQIRKFG-CMPLNLGQSA-N 324.406 -0.712 0 50 DBAA Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@@H]1CNC(=O)C1)CC2 65432577 MOESXMXNJZDCDR-JTQLQIEISA-N 304.350 -0.848 0 50 DBAA CN(C)CCO[C@@H]1COCC[C@H]1NC(=O)CN1CCCC1=O 222361494 LNXLRNGXTBDWFK-CHWSQXEVSA-N 313.398 -0.539 0 50 DBAA Cc1nn(C)c(C)c1OCC(=O)N[C@H]1COC[C@H]1n1ccnn1 285350526 WYMPAFBKOIMRDL-NWDGAFQWSA-N 320.353 -0.236 0 50 DBAA CN(C)CCN(CC(=O)O)C(=O)c1cnc2ccccn2c1=O 322617516 URCHDABSMKXAOC-UHFFFAOYSA-N 318.333 -0.217 0 50 DBAA CN(C)C1=NC2(CCN(CCN3CCOCC3)CC2)C(=O)N1 823652393 PJWTVEKNKMDYIV-UHFFFAOYSA-N 309.414 -0.799 0 50 DBAA CN1CCN(C2(CNS(=O)(=O)N(C)C)CCCC2)CC1 823789422 OTEFQUGMADKMGV-UHFFFAOYSA-N 304.460 -0.057 0 50 DBAA Cc1cccc(-n2nc(CC(N)=O)nc2CNC(=O)N(C)C)n1 826841810 AWULQIDLEKSZAP-UHFFFAOYSA-N 317.353 -0.230 0 50 DBAA CN(C)C[C@]12CNC[C@H]1CN(C(=O)c1n[nH]c3c1COCC3)C2 1772712055 GMWRIUCAHVOQEP-ZBEGNZNMSA-N 319.409 -0.294 0 50 DBAA O=C(CC(=O)N[C@@H]1C[C@H](Cn2cccn2)C[C@H]1O)NC1CC1 1875401180 SHZXMXSAYFMXSP-CYZMBNFOSA-N 306.366 -0.193 0 50 DBAA C[C@H](O)Cn1cnc2c(N(C)Cc3cn(C)nn3)ncnc21 2325815197 NEYBPGLMDCRUDK-VIFPVBQESA-N 302.342 -0.028 0 50 DBAA O=C1C[C@@H](C(=O)NCc2ccccc2)NC(N2CCOCC2)=N1 9227043 WFLDCIKADDYFLF-ZDUSSCGKSA-N 316.361 -0.121 0 50 DBAA Cc1onc(N)c1S(=O)(=O)N1CCN(c2ncccn2)CC1 71195451 RLVUSYJILXPFPM-UHFFFAOYSA-N 324.366 -0.134 0 50 DBAA CN(C)CCN1C[C@@H](C(=O)N(C)Cc2cnn(C)c2)CC1=O 74199564 LBYNCNMXSQHQRQ-ZDUSSCGKSA-N 307.398 -0.211 0 50 DBAA O=C(Cn1cccnc1=O)N1CCC2(CC1)OCCC[C@@H]2O 97463593 BSNHKKRZWQIEAJ-LBPRGKRZSA-N 307.350 -0.224 0 50 DBAA O=C(O)[C@@H]1[C@@H]2C(=O)N(CCCN3CCOCC3)C[C@@]23C=C[C@H]1O3 100067834 UUKNQAYEDYLCKR-IATRGZMQSA-N 322.361 -0.425 0 50 DBAA Cc1cc(=O)n(CCN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c(O)n1 253536660 JPXZQBVVCXCQSD-RNJOBUHISA-N 309.366 -0.679 0 50 DBAA Cc1occc1C(=O)N[C@@H]1CCN(CC(=O)N(C)C)C[C@H]1O 299802876 RKYDAJBTKJBHIO-CHWSQXEVSA-N 309.366 -0.159 0 50 DBAA Cc1nc(S(=O)(=O)N2CCO[C@H]3CCN(C)C[C@@H]32)cn1C 407987513 CWOGQPYLBXWXRA-RYUDHWBXSA-N 314.411 -0.178 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCc1cnc[nH]1)C2 952848227 IMXDPJHSFXBLRN-ABAIWWIYSA-N 306.366 -0.047 0 50 DBAA O=C1NC[C@@H]2CN(S(=O)(=O)c3cc(F)ccc3O)CCN12 1616041472 UDCAYLVTMYWJEC-SECBINFHSA-N 315.326 -0.071 0 50 DBAA COc1cnc(N2CCCN(C(=O)[C@@H]3CCC(=O)N3)CC2)nc1 1775979845 NPHKMHYSXCQUFZ-LBPRGKRZSA-N 319.365 -0.198 0 50 DBAA COC(=O)c1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1 1857684894 JJGPLRRVQVHCAE-FDYHWXHSSA-N 307.302 -0.270 0 50 DBAA Cn1nnnc1[C@H]1CN(c2ncc3c(ncn3C)n2)CCO1 2356163280 WJTPPDJZXFVMOS-SECBINFHSA-N 301.314 -0.535 0 50 DBAA COCc1noc(CCNC(=O)[C@H]2CC3(CCNCC3)CN2)n1 72146822 IGKDBQZCGWGLMF-LLVKDONJSA-N 323.397 -0.394 0 50 DBAA CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cn(C)cn1 77393412 XQZZGRUGKIFVBH-SECBINFHSA-N 307.397 -0.382 0 50 DBAA Cn1cc(C(=O)NCCc2cn3ccsc3n2)c(=O)[nH]c1=O 215571113 QHZSUCKNTPWSBU-UHFFFAOYSA-N 319.346 -0.245 0 50 DBAA CC(=O)N[C@@H]1[C@@H](NC(=O)c2ccc3[nH]nnc3c2)[C@H]2CCO[C@H]21 223773537 LZVXSXCKFLVRBJ-GJQVQUKXSA-N 315.333 -0.020 0 50 DBAA C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)c2cn[nH]c2)CC1 408127018 URESDNXJNXMMOK-GFCCVEGCSA-N 321.381 -0.585 0 50 DBAA Cc1conc1NC(=O)C(=O)N1CCO[C@@]2(CCCOC2)C1 408158923 NFUJWRXXPSFYTN-AWEZNQCLSA-N 309.322 0.330 0 50 DBAA O=C(NCc1nc(-c2cnccn2)n[nH]1)[C@H]1CCS(=O)(=O)C1 426596485 KVMKGWLERYLXQS-QMMMGPOBSA-N 322.350 -0.687 0 50 DBAA Cn1cccc(C(=O)N[C@H]2COC[C@H]2Oc2cn[nH]c2)c1=O 685942206 OKMFEWBUZRXVQO-NWDGAFQWSA-N 304.306 -0.315 0 50 DBAA NC(=O)CNC(=O)[C@@H]1CCc2sc(N3CCOCC3)nc2C1 1772805598 QFMIIJNCXKEICJ-SECBINFHSA-N 324.406 -0.314 0 50 DBAA Cn1ncc2c(O)nc(CN3CCC([C@@H](O)CO)CC3)nc21 1772808422 PRJUDCQIZATFNC-NSHDSACASA-N 307.354 -0.366 0 50 DBAA CN1C(=O)COc2ccc(C(=O)N3CCNC[C@H](O)C3)cc21 97632083 MULWVALOKJTXDW-NSHDSACASA-N 305.334 -0.552 0 50 DBAA O=C(CN1CC(=O)NC1=O)NCC[C@H]1COc2ccccc2O1 216057214 AJUULBSXIMMVNP-JTQLQIEISA-N 319.317 -0.116 0 50 DBAA Cn1c(=O)ccn(CC(=O)N2CCCC[C@H]2CCC(=O)O)c1=O 261696178 JNEABZWLGRQRLL-NSHDSACASA-N 323.349 -0.207 0 50 DBAA O=C(C[C@H]1NC(=O)N(Cc2ccco2)C1=O)N1CCOCC1 409413248 GUFXWNXQGXFVJS-LLVKDONJSA-N 307.306 -0.051 0 50 DBAA Cn1cc(S(=O)(=O)N2CC(OC(F)F)C2)cc1C(N)=O 435630719 YHNSLJIVFLYMAC-UHFFFAOYSA-N 309.294 -0.264 0 50 DBAA CC(C)N1CCC(NS(=O)(=O)N2CCN(C)CC2)CC1 823791298 WIKUJQKYOZFACX-UHFFFAOYSA-N 304.460 -0.059 0 50 DBAA CN1CCN([C@H]2CCN(c3cc(NCCO)ncn3)C2)CC1 1506407289 QEMLXUGNEYVDCN-ZDUSSCGKSA-N 306.414 -0.293 0 50 DBAA O=C(O)[C@H]1COCCN(C(=O)Cn2nc3ccccc3n2)C1 1772814211 OCMHWGQZSCZCTL-SNVBAGLBSA-N 304.306 -0.009 0 50 DBAA COCCn1cncc1CNC(=O)c1cc(-n2cnnn2)n[nH]1 1857673480 JLZPCCJNESWWOU-UHFFFAOYSA-N 317.313 -0.842 0 50 DBAA O=C(N[C@H]1CCO[C@H](CO)[C@H]1O)c1cnnn1-c1ccccc1 1857709808 SIQIAGMJWWQFIJ-YUTCNCBUSA-N 318.333 -0.492 0 50 DBAA COc1ccc(CCC(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1O 1940197126 TXZUQJHWLISHFX-PBXWNFIWSA-N 323.345 -0.023 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)NCCOCCO)cc1 52925415 CTWCATCPKVDKGZ-UHFFFAOYSA-N 302.352 -0.667 0 50 DBAA O=C(O)C1(O)CCN(c2cc(N3CCOCC3)ncn2)CC1 71748655 BRNJGUFYXSOZMA-UHFFFAOYSA-N 308.338 -0.271 0 50 DBAA CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(C)n1C 110705117 XFWQQCUBWXNBPS-LBPRGKRZSA-N 306.366 -0.200 0 50 DBAA CCCN1C(=O)N[C@@H](CC(=O)N(C)CCc2ncon2)C1=O 215774460 YQYKISLTWSXGAS-VIFPVBQESA-N 309.326 -0.209 0 50 DBAA O=C(O)[C@H]1[C@@H]2C(=O)N([C@H]3CN4CCC3CC4)C[C@@]23C=C[C@H]1O3 245256567 RLJSXOYOJXBROB-CQLYOCRWSA-N 304.346 -0.053 0 50 DBAA Nc1nccnc1C(=O)N[C@H]1CCCN(c2nccnc2O)C1 275750950 QEBPGAWMSSYARI-VIFPVBQESA-N 315.337 -0.047 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(C(=O)Nc2cccnc2)CCO1 275833152 VMBFZKOTVXRPAU-GFCCVEGCSA-N 307.354 -0.269 0 50 DBAA Cc1nc(C)n(C2CN(C(=O)N3CCS(=O)(=O)CC3)C2)n1 329863412 ZCOOPYPBPMRUBU-UHFFFAOYSA-N 313.383 -0.398 0 50 DBAA Cc1c[nH]cc(C(=O)NC[C@H]2CCN(S(C)(=O)=O)C2)c1=O 334032036 BGAJDIKXYBMMAK-SNVBAGLBSA-N 313.379 -0.305 0 50 DBAA O=C1NCCC[C@H]1C(=O)N1CCC(O)(CN2CCCC2)CC1 584900757 ZYLPMRJOJZJONU-CYBMUJFWSA-N 309.410 -0.038 0 50 DBAA O=C1c2ccccc2[C@@]2(O)Nc3nc4nonc4nc3N[C@@]12O 4996190 WITDNUSDJYHSKF-QWHCGFSZSA-N 312.245 -0.420 0 50 DBAA [O-][N+]1=C2CCc3nonc3[C@]2(O)[C@H]2CCC[C@@]21N1CCOCC1 19326352 HMPOXIXECQTLTG-CQDKDKBSSA-N 320.349 -0.003 0 50 DBAA O=C1C[C@H](C(=O)O)C2(CCN(C(=O)CCc3cn[nH]c3)CC2)N1 91390875 JAUWBIBQWBKQPW-LLVKDONJSA-N 320.349 -0.076 0 50 DBAA C[C@H](C(=O)N(C)Cc1ccccc1)N1CC[C@@](O)(C(N)=O)C1 225409433 MQKQNMVKPVLSOM-WBMJQRKESA-N 305.378 -0.044 0 50 DBAA Cn1ccnc1[C@@H](NC(=O)CCNS(C)(=O)=O)C1CC1 244718916 LTFYPTNKJGCZPD-NSHDSACASA-N 300.384 -0.073 0 50 DBAA Cc1nscc1C(=O)N1CCO[C@H](CN(C)CC(N)=O)C1 276350639 HSHYQSNOGWYYPI-SNVBAGLBSA-N 312.395 -0.290 0 50 DBAA COC1CN(S(=O)(=O)c2ccc(S(C)(=O)=O)nc2)C1 331964609 MDDKHHMGSABVIN-UHFFFAOYSA-N 306.365 -0.496 0 50 DBAA CN1CCN(C)[C@@H](CNc2nccc(N3CCOCC3)n2)C1 676309793 HRHIKTDPAZRJQU-ZDUSSCGKSA-N 306.414 -0.029 0 50 DBAA CCCn1cc(S(=O)(=O)NC[C@H]2CN(C)C(=O)CO2)cn1 823033301 QDHJCXXEKQXSOJ-JTQLQIEISA-N 316.383 -0.571 0 50 DBAA CN(C)c1ccc(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 1565512088 WPGPGHFHEWIRES-STQMWFEESA-N 312.391 -0.431 0 50 DBAA CN(C)C(=O)CN1CC[C@H](Nc2ncnc3[nH]ccc23)[C@@H](O)C1 1565513277 VFTOKSOOKVIWJZ-RYUDHWBXSA-N 318.381 -0.107 0 50 DBAA O=C(CCc1nc(Cl)n[nH]1)N[C@H]1CO[C@@H]2[C@@H](O)CO[C@H]12 2100545280 MPPFSBMNOGVMFI-DWAQLAQLSA-N 302.718 -0.966 0 50 DBAA COC(=O)c1coc(CN2CCO[C@@H](c3nnn(C)n3)C2)n1 2356136154 IOKQWPFFNCUCNB-SECBINFHSA-N 308.298 -0.442 0 50 DBAA CC(C)[C@@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@H]1C(=O)O 91304326 HGJXKCQZXICPFZ-VHSXEESVSA-N 309.322 -0.648 0 50 DBAA Cn1nnnc1SCCNC(=O)c1cc2c([nH]c1=O)CCC2 215139338 QFCBGDNCJCRFFX-UHFFFAOYSA-N 320.378 -0.091 0 50 DBAA CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)C1 237394239 VEZWHMNLSYDVBP-KGLIPLIRSA-N 323.418 -0.149 0 50 DBAA NC[C@H]1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 238059583 VMPQBPPCRQNYAZ-MRVPVSSYSA-N 324.362 -0.672 0 50 DBAA CC[C@@H]1CN(Cc2cn(C)c(=O)n(C)c2=O)C[C@]2(CCOC2)O1 242346845 ZJPCUNFXCCBNBX-CJNGLKHVSA-N 323.393 -0.146 0 50 DBAA COc1ccc(N2CCN(C(=O)[C@@H]3CNC(=O)C3)CC2)nc1 332401220 SSMOZICLKKUESA-NSHDSACASA-N 304.350 -0.125 0 50 DBAA CO[C@H]1C[C@@H](C(N)=O)N(C(=O)Cc2cn(C)nc2Cl)C1 816619025 QDVGWNICFLTGIK-IUCAKERBSA-N 300.746 -0.283 0 50 DBAA Cn1c(N[C@H]2CCC(=O)N[C@@H]2[C@H]2CCCO2)cc(=O)n(C)c1=O 888095127 JKMTWAXOMXXJHB-RBZYPMLTSA-N 322.365 -0.678 0 50 DBAA CN1CCN([C@@H]2CCN(C(=O)CSc3nncn3C)C2)CC1 1529166976 GJEVMEOIZWAGIM-GFCCVEGCSA-N 324.454 -0.245 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)Cn3cccnc3=O)C[C@H]2O)n[nH]1 1704280489 GXHIJCFWTDZFGY-DGCLKSJQSA-N 317.349 -0.663 0 50 DBAA CC(C)N1C[C@@H](CN2CCN(S(N)(=O)=O)CC2)CCC1=O 1775982512 WKJNJRCPXASWFQ-GFCCVEGCSA-N 318.443 -0.546 0 50 DBAA NCc1nn2c(c1C(=O)N1CCc3c(O)ncnc3C1)CCC2 1875355822 AUTSRELUEDEGCT-UHFFFAOYSA-N 314.349 -0.018 0 50 DBAA Cc1ncncc1C(=O)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 91736563 IIGHLQAKPHREJX-ZIAGYGMSSA-N 320.393 -0.202 0 50 DBAA O=C(O)[C@H]1CN(Cc2ncccn2)CCN(C(=O)CCO)C1 97463717 QFBBVVAYLNPVRJ-NSHDSACASA-N 308.338 -0.796 0 50 DBAA CN1N=C(C(=O)N[C@@H](c2cnn(C)c2)[C@H]2C[C@H](O)C2)CCC1=O 244708334 KRVWCSPTWVJTAU-GLXFQSAKSA-N 319.365 -0.044 0 50 DBAA CS(=O)(=O)N1CCCN(CCN2C[C@@H]3CC[C@H](C2)O3)CC1 252477761 VEAWZMWDQUKUFZ-OKILXGFUSA-N 317.455 -0.183 0 50 DBAA CN1CC[C@@H]2OCCN(C(=O)c3cnc4[nH]c(=O)[nH]c4c3)[C@@H]2C1 289976220 UUEORJFKTYBFMA-NEPJUHHUSA-N 317.349 -0.204 0 50 DBAA Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](CS(N)(=O)=O)C1 299766904 CLCIZXJHYHTHLN-JTQLQIEISA-N 300.384 -0.294 0 50 DBAA CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1 330605096 HMDZNWJNCYXZNA-LSJOCFKGSA-N 310.354 -0.700 0 50 DBAA Cc1nsc(N2CCN(C(=O)C3(NC(N)=O)CC3)CC2)n1 408065269 XYZDSFWEYGDENC-UHFFFAOYSA-N 310.383 -0.304 0 50 DBAA CNC(=O)[C@@H]1CN(C(=O)c2cccc(OCC(=O)O)c2)CCO1 659760819 UFMVVWNWWQSDFR-LBPRGKRZSA-N 322.317 -0.263 0 50 DBAA CCn1ncnc1COC(=O)c1cc(S(=O)(=O)NC)c[nH]1 801228187 QLILUTDCORUPBS-UHFFFAOYSA-N 313.339 -0.109 0 50 DBAA CN(Cc1ccc(CN2CC[C@H](N)[C@@H](O)C2)o1)S(C)(=O)=O 1565529674 POGZZFPPMHCUKP-STQMWFEESA-N 317.411 -0.435 0 50 DBAA C[C@H]1C(=O)N(C)CCN1C(=O)c1ccc2c(n1)NCC(=O)N2 1875322467 URWHKIBPWYWJPD-QMMMGPOBSA-N 303.322 -0.252 0 50 DBAA CN(C)C[C@@H]1CCN(c2ncnc3c2ncn3C[C@H](O)CO)C1 2325815217 SYZZTAQBQVEVIF-RYUDHWBXSA-N 320.397 -0.433 0 50 DBAA C[C@@H]1CN(C2CC2)CCN1C(=O)c1n[nH]c(-n2cnnc2)n1 2356164786 GWZUBTZCYDGXON-SECBINFHSA-N 302.342 -0.306 0 50 DBAA Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O 263679 BOZXBGQHWQVFNC-UHFFFAOYSA-N 314.305 -0.533 0 50 DBAA NC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)cs1 16647783 BKGIOQTXSCMUFP-UHFFFAOYSA-N 317.392 -0.267 0 50 DBAA CS(=O)(=O)NCC(=O)N[C@@H](c1ccccn1)[C@H]1C[C@H](O)C1 244620025 FKMSIBMTXWXECB-GIPNMCIBSA-N 313.379 -0.441 0 50 DBAA O=C(CCCN1CCOCC1)NCCN1CCC[C@H](CO)C1 828711246 UNODZEGMJZZRJU-HNNXBMFYSA-N 313.442 -0.081 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3ccccn3)C2)C1 888098133 FJFFZKOCHQTRKL-JTQLQIEISA-N 302.334 -0.500 0 50 DBAA COc1ccccc1OCC(=O)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1875245408 YIFXGFQTHHDRCM-XEQNPHJVSA-N 309.318 -0.283 0 50 DBAA COC(=O)C1(NC(=O)[C@@H]2CCCCO2)CCS(=O)(=O)CC1 1875252114 JQNORXMXADTZAK-JTQLQIEISA-N 319.379 -0.208 0 50 DBAA CN(C)S(=O)(=O)c1ccc(CNC[C@@]2(O)CCNC2)cc1 77488177 DXGFPWCHVDVMLY-CQSZACIVSA-N 313.423 -0.249 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1CC(=O)NCc1ccccc1C 92099297 ABPAYLYMMOQKHS-KGLIPLIRSA-N 304.394 -0.241 0 50 DBAA O=C(NC1CCN(C[C@H]2CCCO2)CC1)c1c[nH]c(=O)[nH]c1=O 215188103 QGPFKFAXXHMRPZ-LLVKDONJSA-N 322.365 -0.564 0 50 DBAA CC1(C)NC(=O)N(CC(=O)NCCSc2ncn[nH]2)C1=O 216383422 ZHIQILMNGUQFLE-UHFFFAOYSA-N 312.355 -0.657 0 50 DBAA COc1ncc(C(=O)N[C@@H]2CCOC[C@H]2OCCN(C)C)cn1 222566602 UHSDAJUHCUIYRO-CHWSQXEVSA-N 324.381 -0.049 0 50 DBAA CC(C)NC(=O)CN1CCN(C(=O)NCCc2cn[nH]c2)CC1 292056336 HAHZIAGVKBHPRN-UHFFFAOYSA-N 322.413 -0.196 0 50 DBAA Nc1n[nH]c(CCNC(=O)CCn2nnc3ccccc32)n1 534587514 RLCCVVXTXDBBBN-UHFFFAOYSA-N 300.326 -0.119 0 50 DBAA COCCCn1cnnc1CNC(=O)CN1CCC[C@H](O)C1 584892950 BLLOKOSJLQPNNF-LBPRGKRZSA-N 311.386 -0.613 0 50 DBAA CO[C@H]1COC[C@@H]1NS(=O)(=O)c1cc(C(N)=O)cs1 824506824 SBOSFTWIVSNVKJ-YUMQZZPRSA-N 306.365 -0.461 0 50 DBAA NC(=O)COCC(=O)N1CCCO[C@H](CN2CCCCC2)C1 826837607 WAMBLHRXPJGUII-CYBMUJFWSA-N 313.398 -0.408 0 50 DBAA NC(=O)[C@@]1(NC(=O)c2ccc(-c3cn[nH]c3)cn2)CCOC1 1418223376 SUAPVTIYXCWJDL-CQSZACIVSA-N 301.306 -0.154 0 50 DBAA CCn1nc(CC(=O)NCCNC(=N)N)c2ccccc2c1=O 2904467 VEADEXLHXMRURC-UHFFFAOYSA-N 316.365 -0.442 0 50 DBAA COc1ncc(C(=O)N2CCN3CCN(C)C(=O)[C@@H]3C2)cn1 65381906 RTRCXGMZXZLYBO-NSHDSACASA-N 305.338 -0.916 0 50 DBAA CN(C)C[C@@]1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C1 72168367 VGSNZEIENSUEJW-HNNXBMFYSA-N 316.365 -0.199 0 50 DBAA COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 100810562 KBJMFMOBQVOSQL-VHSXEESVSA-N 303.274 -0.315 0 50 DBAA Cc1nn(C)c(C)c1S(=O)(=O)N[C@H]1CCN(C)C(=O)C1 192659662 PRAYMYITRKCUEW-JTQLQIEISA-N 300.384 -0.064 0 50 DBAA CN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)Cn1nnnc1N 221202312 RPWJVTIPZCKFCA-UHFFFAOYSA-N 314.313 -0.906 0 50 DBAA CNS(=O)(=O)[C@H]1CCCN(C(=O)C2=NN(C)C(=O)CC2)C1 369297996 KOJXGQKQQPTRRP-VIFPVBQESA-N 316.383 -0.865 0 50 DBAA Cc1nnnn1[C@@H](C(=O)N1CCCNC(=O)C1)c1ccccc1 426511846 WZIYICGPTJUWJC-CQSZACIVSA-N 314.349 -0.081 0 50 DBAA Cc1n[nH]cc1CN(C)C(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 952967993 JFJWQMWIOBVGHA-GFCCVEGCSA-N 314.411 -0.205 0 50 DBAA O=C(NCc1cn(C2CC2)c(=O)nc1O)[C@]12CC[C@H]1CNC2 1615548787 SYBXKQGQYUZUJI-BONVTDFDSA-N 304.350 -0.100 0 50 DBAA Cc1cnc(CN2CCCN(C(=O)Cn3cnnn3)CC2)[nH]1 1775983616 OYUKWLXMNHVZPU-UHFFFAOYSA-N 304.358 -0.561 0 50 DBAA Cc1nsnc1C(=O)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1 1857704502 VDCKQZVOAOBLSI-TVQRCGJNSA-N 310.379 -0.050 0 50 DBAA C[C@H]1CN([C@H](C)C(=O)NCCn2nc(O)ccc2=O)C[C@@H](C)O1 71759487 YUUMTSKKHZPCNU-GRYCIOLGSA-N 324.381 -0.437 0 50 DBAA CNc1ncccc1C(=O)N1CCNC[C@@H]1C(=O)NC1CC1 72154054 PNVKLQUTGKTWNS-GFCCVEGCSA-N 303.366 -0.184 0 50 DBAA C[C@H](NC(=O)NC(C(N)=O)C(N)=O)[C@@H]1C[C@H]1c1ccccc1 239761006 CJDZZPMTOMURDY-LSJOCFKGSA-N 304.350 -0.183 0 50 DBAA CN1C(=O)C[C@@H](NC(=O)c2cn(C)cn2)[C@@H]1c1ccnn1C 285428097 ZQTKZOMMAAYQCV-NOZJJQNGSA-N 302.338 -0.145 0 50 DBAA Cn1ccnc(NC[C@H]2CN(CC3CCOCC3)CCO2)c1=O 328654111 XEYPNSHQZKEZOQ-AWEZNQCLSA-N 322.409 0.320 0 50 DBAA Cn1nnnc1SCCN=c1cc([C@H]2CCOC2)nc(N)[nH]1 426673992 GDDSSAAUOLEMCL-QMMMGPOBSA-N 322.398 -0.288 0 50 DBAA CS(=O)(=O)c1ccccc1C(=O)N[C@H]1CCC(=O)NC1=O 436027727 MZKJGUKHDSKILE-VIFPVBQESA-N 310.331 -0.375 0 50 DBAA CC(C)NS(=O)(=O)N1CC[C@H](Nc2ccc3nccn3n2)C1 585114879 DENYWUKGQGCAHI-NSHDSACASA-N 324.410 0.458 0 50 DBAA Cc1nccn1CC(=O)N[C@H]1COC[C@H]1Oc1cnn(C)c1 685940150 YZNCJWGNKSIIFT-QWHCGFSZSA-N 305.338 -0.112 0 50 DBAA Cn1[nH]c(=NC(=O)[C@]23CNC[C@@H]2COC3(C)C)c2c1CCNC2 1875368825 ALMUDXZIYUZJED-HWPZZCPQSA-N 319.409 -0.559 0 50 DBAA COc1cccc(C2=CCN(C(=O)[C@@H]3NC[C@@H](O)[C@H]3O)C2)c1 2325801796 WQVOBQNXUIONFX-RBSFLKMASA-N 304.346 -0.386 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cnc2cnn(C)c2c1 2356148067 FWLGFWISLFHATR-ZYHUDNBSSA-N 324.362 -0.490 0 50 DBAA CCOC(=O)CSc1nnc(NCC(=O)OC)c(O)n1 8680573 MBIHPOLMAULLDA-UHFFFAOYSA-N 302.312 -0.183 0 50 DBAA COC(=O)[C@]1(O)[C@H]2C=C[C@H]3[C@@H]2[C@@H]2[C@@H]1C=C[C@H]2[C@]3(O)C(=O)OC 247837350 MREKMNNFCOLKQB-HCUWCNMLSA-N 306.314 -0.341 0 50 DBAA CCOCCNC(=O)C(=O)N1CCCN(C(=O)C2CC2)CC1 253408204 YYKDSSQLQVTRCI-UHFFFAOYSA-N 311.382 -0.390 0 50 DBAA Cc1ccn2c(=O)c(C(=O)N3CCO[C@H](C(=O)O)C3)cnc2c1 262966111 KWHJGWWFOVEAKC-NSHDSACASA-N 317.301 -0.071 0 50 DBAA CN(C)S(=O)(=O)CCN=c1cc([C@H]2CCOC2)nc(N)[nH]1 426716293 ZOXKFKOTJNEPHB-VIFPVBQESA-N 315.399 -0.712 0 50 DBAA CN(C)c1nccc(CNC(=O)C2=NN3CCCN=C3N2)n1 643790067 QQDTVMRVZCBOBH-UHFFFAOYSA-N 302.342 -0.863 0 50 DBAA Nc1c(N2CCO[C@@H](CC(=O)O)C2)ncnc1-n1cccn1 649401753 PKZXPYOSJGJKSW-VIFPVBQESA-N 304.310 -0.076 0 50 DBAA CCCN1CCC[C@@H](NS(=O)(=O)N2CCN(C)CC2)C1 822922726 NTKSMMPKWZOZRF-CYBMUJFWSA-N 304.460 -0.057 0 50 DBAA CO[C@H]1CCCCN(CC(=O)N(C)CC(C)(CO)CO)C1=O 886088284 FXEYLIZHANCWBO-LBPRGKRZSA-N 316.398 -0.537 0 50 DBAA Cn1ccc(CN2CC[C@@H](NC(=O)c3ccon3)[C@H](O)C2)n1 1090097163 WGIYPBIUCZLOOS-DGCLKSJQSA-N 305.338 -0.227 0 50 DBAA O=C1CN(S(=O)(=O)CCOc2ccccc2F)CCN1 1529196631 CNHOSKDFKVRJTG-UHFFFAOYSA-N 302.327 -0.034 0 50 DBAA COCc1nc(O)cc(NC[C@H]2CCS(=O)(=O)N2C)n1 1875331833 WKUYRSKTJVXDEA-MRVPVSSYSA-N 302.356 -0.226 0 50 DBAA C=CC(=O)N1C[C@@H](NC(=O)C2(S(N)(=O)=O)CC2)C[C@@H]1C 1875388180 PKFOQRZTIUGRTK-IUCAKERBSA-N 301.368 -0.901 0 50 DBAA CN1CCN(C(=O)C(=O)c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21 72435746 OIYVGHMSGOJPKE-OLZOCXBDSA-N 322.386 -0.191 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCn1c(C)cccc1=O 77487849 PNRCZMYSEDKLKG-NEPJUHHUSA-N 306.366 -0.779 0 50 DBAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ncn[nH]1 206233141 IZDFVJIKLOTSHN-VIFPVBQESA-N 300.278 -0.116 0 50 DBAA COc1ccc(CNC(=O)CN2C[C@@H](O)C[C@H]2C(N)=O)cc1 247899923 QDURYSHITFXORN-AAEUAGOBSA-N 307.350 -0.768 0 50 DBAA CCCn1nnnc1CN1CCC([C@@H](O)C(=O)NC2CC2)CC1 299753941 ZXUFCDAFOYKJIF-CQSZACIVSA-N 322.413 -0.065 0 50 DBAA OC1CN(c2nc([C@H]3CCOC3)cc(N3CCOCC3)n2)C1 426383871 PODIXUHLDVRTLH-NSHDSACASA-N 306.366 -0.002 0 50 DBAA O=C([C@@H]1CCC[C@H](O)C1)N1CCN(CCn2cncn2)CC1 439523450 XOCSKUCGFUALDD-KGLIPLIRSA-N 307.398 -0.027 0 50 DBAA O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1cc(-n2cnnn2)n[nH]1 1857678500 IIPQPNNDLMIOGD-WCQYABFASA-N 311.305 -0.227 0 50 DBAA CN1C[C@@H]2COC[C@H](C1)N(C(=O)CCc1ccc(O)nn1)C2 1875243187 VJKCNPLLSBMMJZ-AAEUAGOBSA-N 306.366 -0.096 0 50 DBAA C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CC[C@@H](C(=O)O)C2)C1=O 269166980 FUPOVHOBDROVQD-CLAHSXSESA-N 309.322 -0.360 0 50 DBAA CC[C@]1(c2cnn(C)c2)N=C(O)N(Cc2nnnn2C)C1=O 328784370 NVOMHIGZVDTBSG-GFCCVEGCSA-N 304.314 -0.495 0 50 DBAA Cc1cnc2c(C(=O)N[C@@H]3C[C@@H](C(=O)O)N(C)C3)cnn2c1 426589935 FWJTYHLYOQJGKC-KOLCDFICSA-N 303.322 -0.075 0 50 DBAA CN1C[C@H](C(=O)NC[C@@H](n2cncn2)C(F)(F)F)CC1=O 633981072 AZHMWHIIOOOTRL-HTQZYQBOSA-N 305.260 -0.024 0 50 DBAA CC(C)C(=O)N1CCC[C@H](NC(=O)CCCS(N)(=O)=O)C1 670445482 CUUAFIBOPGCLQS-NSHDSACASA-N 319.427 -0.182 0 50 DBAA CC[C@H](Cn1ccnc1)NC(=O)c1cc(=O)n(C)c(=O)n1C 822634272 PZXCDNSJZARVME-SNVBAGLBSA-N 305.338 -0.511 0 50 DBAA CN(C)[C@H]1CN(S(=O)(=O)c2cc(C(N)=O)cs2)C[C@@H]1O 823730193 VFLFCLDFRZHDBZ-IUCAKERBSA-N 319.408 -0.858 0 50 DBAA C[C@@H]1C[C@H](NC(=O)Cn2cnc3c(O)nc(N)nc32)CCO1 1221010901 SVCFUEDSVJKAIT-HTQZYQBOSA-N 306.326 -0.202 0 50 DBAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc(C)ncc1OC 1857677272 UMLHGZPYLSCJDS-NSHDSACASA-N 321.333 -0.098 0 50 DBAA N[C@@H]1C[C@@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)CC[C@H]1O 1857726593 YRWNYWSCPFBAOF-RRKCRQDMSA-N 307.276 -0.072 0 50 DBAA CN(C(=O)N[C@@H]1CCS(=O)(=O)C1)[C@]1(C)CCS(=O)(=O)C1 1232718 RTFONLDTXSYBBT-MWLCHTKSSA-N 324.424 -0.608 0 50 DBAA Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN(C)C 4314089 CARIILNFEXMVBK-UHFFFAOYSA-N 304.354 -0.444 0 50 DBAA CS(=O)(=O)N1C[C@H]2CNC[C@@]2(C(=O)N2CCCCCC2)C1 65373163 ROYOYUNUOXNCEN-TZMCWYRMSA-N 315.439 -0.130 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CN(C)Cc1ccncc1 67458272 HJHZLFUCOKUUIF-STQMWFEESA-N 305.382 -0.812 0 50 DBAA O=C([C@H]1CCCCn2nnnc21)N1Cc2cnn(CCO)c2C1 97641879 JOKHAHKBMJRXDZ-NSHDSACASA-N 317.353 -0.328 0 50 DBAA CC(=O)NC[C@H]1CN(C(=O)[C@@H](N)Cc2ccccc2)CCO1 178136617 QIGCLRPMKBZYAA-GJZGRUSLSA-N 305.378 -0.080 0 50 DBAA Cc1nc(CN2CCN(C(=O)c3cnc(O)cn3)CC2)no1 223453495 VQTOGCSNKIIENV-UHFFFAOYSA-N 304.310 -0.168 0 50 DBAA NC(=O)[C@@H]1C[C@@H](F)CN1CCN1C(=O)NC2(CCCC2)C1=O 299745703 RXMNGJYSDIXIRP-ZJUUUORDSA-N 312.345 -0.251 0 50 DBAA CSCC[C@H](C(=O)NCCN1CCOCC1)n1cnnn1 1614476979 GSDXPKUZJGNVQF-LLVKDONJSA-N 314.415 -0.584 0 50 DBAA NC(=O)C1(C(=O)N2CCC3(CC2)C[C@@](O)(CO)CCO3)CC1 1704300806 WUBFZYAHXFYBJD-CYBMUJFWSA-N 312.366 -0.853 0 50 DBAA O=C(NC[C@H]1CCS(=O)(=O)C1)N1C[C@H]2C[C@H](O)C[C@H]2C1 1775979578 XBHZATBUUMEHMB-WYUUTHIRSA-N 302.396 -0.167 0 50 DBAA N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1 1857718346 FERDEVSSZQCBQR-CBBWQLFWSA-N 319.409 -0.353 0 50 DBAA O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCOCC1 156547 ZKQARAJKBNNXDA-UHFFFAOYSA-N 310.331 -0.310 0 50 DBAA [O-][N+]1=C2CCc3nonc3[C@]2(O)[C@H]2CCC[C@]21N1CCOCC1 19326346 HMPOXIXECQTLTG-GLQYFDAESA-N 320.349 -0.003 0 50 DBAA Cc1cccc2ncc(C(=O)N3CC[C@H](CO)[C@@H](O)C3)c(=O)n12 72156494 IRDOORWQGCVYTD-YPMHNXCESA-N 317.345 -0.182 0 50 DBAA COCC(=O)N[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1C(C)C 91365254 UQWJYPRVAAHYAB-NEPJUHHUSA-N 306.428 -0.250 0 50 DBAA O=C(CN1CCN(c2cnccn2)C[C@@H](O)C1)N1CCCCC1 97642177 JNGTVQZPXTYNDA-AWEZNQCLSA-N 319.409 -0.028 0 50 DBAA CS(=O)(=O)N1CCN(C(=O)NCc2nccs2)CC1 194535984 BEBNAGJTTQUPNO-UHFFFAOYSA-N 304.397 -0.070 0 50 DBAA CN(C)C(=O)NCC(=O)N(C)C[C@H]1CCCN(CCO)C1 584890597 FPTBSKJOZWHHPC-GFCCVEGCSA-N 300.403 -0.580 0 50 DBAA CCc1noc(COC2CN(C(=O)[C@H]3CC(=O)N(C)C3)C2)n1 644220486 MEISGSRJLJBSSI-VIFPVBQESA-N 308.338 -0.162 0 50 DBAA CS(=O)(=O)NCCC(=O)NCCCN1CCCC[C@H]1CO 670467160 ZEUZAPXNIGNWTB-LBPRGKRZSA-N 321.443 -0.721 0 50 DBAA Cc1cnc(N2CC(N3C[C@@H](C(=O)N(C)C)CC3=O)C2)nc1 685941050 PDHUKQCYTHKTLV-NSHDSACASA-N 303.366 -0.090 0 50 DBAA Cn1cccc1C(=O)N1CCN([C@@]2(C(N)=O)CCOC2)CC1 886077733 OVPSJYBNJGZJRS-HNNXBMFYSA-N 306.366 -0.573 0 50 DBAA CN1CC(N2C[C@@H](C(=O)Nc3cnc(N(C)C)nc3)CC2=O)C1 952887750 IOFDWESTWPRCTD-JTQLQIEISA-N 318.381 -0.356 0 50 DBAA C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NCc3cccc(F)c3)CN2C1=O 14741259 ZVWNSQSOORZJHF-NZPIUUIZSA-N 321.352 -0.236 0 50 DBAA Cn1cc(CCNC(=O)[C@@H]2CCCN2S(C)(=O)=O)cn1 53971225 IDJAFQCFYMQSMZ-NSHDSACASA-N 300.384 -0.497 0 50 DBAA Nc1nnnn1CC(=O)N1CCN(Cc2cccc(F)c2)CC1 55343361 FUWHPPTWUMUUBK-UHFFFAOYSA-N 319.344 -0.261 0 50 DBAA COCC(=O)N1CCN(C)C[C@@H]1C(=O)N1CCc2[nH]cnc2C1 95384602 VZPVAQPJQBOCTQ-CYBMUJFWSA-N 321.381 -0.917 0 50 DBAA CN(Cc1ccccc1)C(=O)N1CCN2C(=O)C(=O)NC[C@@H]2C1 185892342 OXIAIZBKFQRYFT-CYBMUJFWSA-N 316.361 -0.119 0 50 DBAA Nc1nc(N2CCN(C(=O)[C@H]3CCC[C@H](O)C3)CC2)cc(=O)[nH]1 222544460 OAZKVGCGXCGDDI-QWRGUYRKSA-N 321.381 -0.448 0 50 DBAA NC(=O)CCNC(=O)N1CCN(Cc2ccccc2CO)CC1 426438720 NVZZHILMLBDTHT-UHFFFAOYSA-N 320.393 -0.119 0 50 DBAA C[C@H]1CCN(C(=O)NCCN2C(=O)CNC2=O)C[C@@H]1C(=O)O 579948559 LXWUYRGYYWNSRB-IUCAKERBSA-N 312.326 -0.710 0 50 DBAA CC[C@H](CS(=O)(=O)Nc1ccc(S(N)(=O)=O)nc1)OC 585129351 GTSBTIQVHBOJLR-SECBINFHSA-N 323.396 -0.104 0 50 DBAA CCn1ncc(S(=O)(=O)NC[C@H]2CN(C)CCN2C)c1C 823608701 UAUGTWVQKAUMFX-LBPRGKRZSA-N 315.443 -0.264 0 50 DBAA Cc1ccnc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 1529107355 ZCMSMGSDAGMLNP-WDEREUQCSA-N 300.384 -0.526 0 50 DBAA CN(C(=O)C1CC1)c1ccccc1C(=O)N[C@@H](CO)C(N)=O 1875255577 OWTMWNKBCHXNPS-NSHDSACASA-N 305.334 -0.365 0 50 DBAA O=C1CCC[C@H]2CN(Cc3nnc4c(=O)[nH]ccn34)C[C@@H]2N1 1875281561 HSIWQPRUHDWLMU-UWVGGRQHSA-N 302.338 -0.482 0 50 DBAA Cn1ncc(NC(=O)c2cc3n(c2)CCCNC3=O)c1C(N)=O 2325840628 JEDWRIHNIQIQKE-UHFFFAOYSA-N 316.321 -0.294 0 50 DBAA CN=c1[nH]nc(CC(=O)N2CC[C@@H](c3nc(=O)o[nH]3)C2)s1 2325868911 QDDJGKFMBKSTJC-ZCFIWIBFSA-N 310.339 -0.763 0 50 DBAA Cn1nnc([C@@H]2CN(C(=O)CCn3ccccc3=O)CCO2)n1 2356167342 MUAXNRSKXVNKGG-NSHDSACASA-N 318.337 -0.638 0 50 DBAA COC(=O)CC1(CC(=O)OC)C(=O)N(C)C(=O)N(C)C1=O 1432904 SZADIOFOKDVDCF-UHFFFAOYSA-N 300.267 -0.851 0 50 DBAA C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(=O)O 3841504 OKWGNUOGLNFNEB-KOLCDFICSA-N 310.306 -0.137 0 50 DBAA COCC(=O)N1CC[C@]2(O)CCN(Cc3ncc[nH]3)C[C@@H]2C1 95363389 IZZVZTAYYFSBTA-IUODEOHRSA-N 308.382 -0.159 0 50 DBAA C[C@H](C(=O)N1CCCC1)n1ncc(N2CCNCC2)cc1=O 95524705 RLSJCSDPUMMIJE-GFCCVEGCSA-N 305.382 -0.164 0 50 DBAA CCN(CC)S(=O)(=O)CC(=O)N1CCC[C@H](C(=O)O)C1 262421473 KWNDFAJENMHXIV-JTQLQIEISA-N 306.384 -0.019 0 50 DBAA CCc1cc(C(=O)N(C)C[C@@H]2C[C@H](F)CN2CC(N)=O)[nH]n1 275566816 GCJVCZKYLXTLRI-ONGXEEELSA-N 311.361 -0.058 0 50 DBAA CCc1nccn1CCC(=O)N1CC[C@@H](CS(N)(=O)=O)C1 299777072 NVVMITDHXWTGIA-LLVKDONJSA-N 314.411 -0.027 0 50 DBAA Cn1ccnc1CN1CCN(Cc2nccn2C)CC(O)C1 328798255 FXIMEETXTHPPRS-UHFFFAOYSA-N 304.398 -0.168 0 50 DBAA CN1CCN(CC(=O)NC2(c3ccccc3)COC2)CC1=O 888565097 XLDOWSZJQWZUDD-UHFFFAOYSA-N 303.362 -0.198 0 50 DBAA CCCN1C[C@@H](C(=O)NCc2cc(=O)c(O)cn2C)CC1=O 898301152 UYJIXGCILFVXNZ-JTQLQIEISA-N 307.350 -0.034 0 50 DBAA O=C1C[C@H](CC(=O)N2CCN(c3cncc(F)c3)CC2)C(=O)N1 935669566 MTVCWNOABKXVSQ-SNVBAGLBSA-N 320.324 -0.078 0 50 DBAA Cc1nn(C(C)C)c(C)c1S(=O)(=O)N[C@H]1CNC[C@@H]1O 1565511553 WUCMIXCYIZGSDB-QWRGUYRKSA-N 302.400 -0.308 0 50 DBAA COc1cc(S(=O)(=O)N[C@H]2CNC[C@@H]2O)c(C)cc1C 1565515525 BPQNODWVDOUSER-QWRGUYRKSA-N 300.380 -0.077 0 50 DBAA Cc1nn(CC(=O)N2CCNS(=O)(=O)CC2)c2ncccc12 1875299549 OLPNSKNGAURSEM-UHFFFAOYSA-N 323.378 -0.499 0 50 DBAA Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCC[C@](O)(CO)C1 72156786 WQAHCVBXSDEAEV-OAHLLOKOSA-N 309.366 -0.335 0 50 DBAA Cc1cc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)ccn1 276856411 YLRNWJWKDCWZIE-UHFFFAOYSA-N 316.365 -0.143 0 50 DBAA CC[C@@]1(c2cnn(C)c2)N=C(O)N(Cc2nnnn2C)C1=O 328784372 NVOMHIGZVDTBSG-LBPRGKRZSA-N 304.314 -0.495 0 50 DBAA COCC[C@@H](CO)NC(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1 334022688 YVVHPQGWNLVWJE-MNOVXSKESA-N 323.415 -0.893 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)Cn2nnc3ccccc3c2=O)CCO1 362573382 RVCZIBYENRNSBO-NSHDSACASA-N 318.289 -0.897 0 50 DBAA O=S(=O)(CCOc1ccc(F)cc1)N[C@@H]1CCNC[C@H]1O 534585831 XMHLVGRRAGSPGA-CHWSQXEVSA-N 318.370 -0.153 0 50 DBAA CCn1ncc(C(=O)N[C@H]2COC[C@H]2Oc2cnn(C)c2)n1 888093836 XFFZBZLLHKHFJZ-NWDGAFQWSA-N 306.326 -0.392 0 50 DBAA CN1C(=O)C[C@@H](C(=O)N[C@@H](CO)CCO)[C@@H]1c1cccnc1 1775988075 BXIYZMUBBQGJPZ-BZPMIXESSA-N 307.350 -0.540 0 50 DBAA O=C1NCCN(Cc2ccoc2)[C@H]1CC(=O)N1CCOCC1 14964813 IIRPSMISBXEZND-ZDUSSCGKSA-N 307.350 -0.171 0 50 DBAA Cc1n[nH]c(C)c1CCN(C)C(=O)c1cn(C)c(=O)[nH]c1=O 216159364 RFJQHJKGVKWFAA-UHFFFAOYSA-N 305.338 -0.272 0 50 DBAA Cn1ccnc1SCCNC(=O)CCn1ccc(=O)[nH]c1=O 216447345 GWVCGFQLXRRSTO-UHFFFAOYSA-N 323.378 -0.431 0 50 DBAA O=C(N[C@@H]1CCOC[C@H]1OCCO)c1nnc2n1CCCCC2 223479081 CFDAHSJHEXENCB-VXGBXAGGSA-N 324.381 -0.099 0 50 DBAA CS(=O)(=O)N1CCC[C@H]1C(=O)NCCSc1ncn[nH]1 299771422 WQLBXTHGZNPDLT-QMMMGPOBSA-N 319.412 -0.563 0 50 DBAA CN1CCN(C(=O)CN2CSCC2=O)C[C@@H]1c1ncc[nH]1 328635142 UOKBIKAEACYABI-SNVBAGLBSA-N 309.395 -0.242 0 50 DBAA Cc1cncc(C(=O)N[C@@H]2CCN(CC(=O)N(C)C)C[C@H]2O)c1 426429084 QMKRODGNHOPFQG-ZIAGYGMSSA-N 320.393 -0.357 0 50 DBAA Cc1nc(CC(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)n[nH]1 665786312 MRUZMDJAJBPGMT-SNVBAGLBSA-N 320.397 -0.533 0 50 DBAA O=C1CN(CC(=O)N[C@H]2c3ccccc3OC[C@H]2CO)CCN1 889568255 IOQQDRUHKAOLGT-BDJLRTHQSA-N 319.361 -0.723 0 50 DBAA C[C@H]1OCC[C@@H]1S(=O)(=O)NCc1cnn2c1CN(C)CC2 952889770 FTTWVLBVFSLEJN-MFKMUULPSA-N 314.411 -0.075 0 50 DBAA CC(C)CN1CCN(CC(=O)N2CCOCC2)C[C@H]1CCO 1529120892 SERUBYSXBPWXOD-OAHLLOKOSA-N 313.442 -0.130 0 50 DBAA CN(C)CCO[C@H]1COCC[C@@H]1NC(=O)c1ccc(=O)n(C)n1 1565508945 FKQMOVMITSFBJM-AAEUAGOBSA-N 324.381 -0.754 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)c3ncc[nH]c3=O)C[C@@H]2O)on1 1704343440 HKVJPIDVOHEFOC-KOLCDFICSA-N 304.306 -0.258 0 50 DBAA C[C@H]1CCN2N=C(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)NC2=N1 2325848339 DOWQYBJTVXYIHU-UFBFGSQYSA-N 313.383 -0.953 0 50 DBAA CN=c1[nH]nc(CC(=O)N2CC[C@H](c3nc(=O)o[nH]3)C2)s1 2325868910 QDDJGKFMBKSTJC-LURJTMIESA-N 310.339 -0.763 0 50 DBAA Cc1ccccc1CN1CCN2C(=O)[C@H](CO)NC(=O)[C@H]2C1 14743253 BQVCNPGHDSDYKC-UONOGXRCSA-N 303.362 -0.501 0 50 DBAA CC(=O)N1CCN(Cc2cnc(C)nc2)[C@H]2CS(=O)(=O)C[C@H]21 72424872 MOQXXMLTIIWSCE-UONOGXRCSA-N 324.406 -0.385 0 50 DBAA CN1CCN(C(=O)Cc2ccccc2O)[C@H]2CS(=O)(=O)C[C@H]21 77377226 GIVOIADTAVUVGC-OLZOCXBDSA-N 324.402 -0.126 0 50 DBAA CN(C)C(=O)C[C@H](O)c1cc2n(n1)CCN(S(C)(=O)=O)C2 222439762 AGYSUVLJXWBFGS-NSHDSACASA-N 316.383 -0.830 0 50 DBAA CN(CC(=O)N1CCC[C@H](C(=O)O)C1)C(=O)c1ccnn1C 262150925 JOHYYOCSXCJTJV-JTQLQIEISA-N 308.338 -0.185 0 50 DBAA CCOC(=O)NCc1cc2n(n1)CCN(S(C)(=O)=O)C2 299766364 ITMIKWPGYUMHNL-UHFFFAOYSA-N 302.356 -0.096 0 50 DBAA Cc1nc(S(=O)(=O)N2CCO[C@@H]3CCN(C)C[C@H]32)cn1C 407987514 CWOGQPYLBXWXRA-VXGBXAGGSA-N 314.411 -0.178 0 50 DBAA CC(=O)N1CCN(S(=O)(=O)[C@H](C)C(=O)N(C)C)C(C)(C)C1 408453747 STSITZTVKHPCEO-SNVBAGLBSA-N 319.427 -0.264 0 50 DBAA O=C(Cn1ccc([C@H]2CCCNC2)n1)NCCn1ccnn1 426465500 UCBIFTSPLUFYRO-LBPRGKRZSA-N 303.370 -0.242 0 50 DBAA CNC(=O)c1noc(CNC(=O)N(CCO)Cc2ccco2)n1 584900976 KFXPDJWEHXXFOM-UHFFFAOYSA-N 323.309 -0.274 0 50 DBAA CSc1ncc(CNC(=O)c2cc(=O)n(C)c(=O)n2C)n1C 824959823 WFGBDPLHEPZTTL-UHFFFAOYSA-N 323.378 -0.531 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccnn2C)C[C@H]1O 1529151773 MBPPGZMURYNHNS-CMPLNLGQSA-N 302.400 -0.896 0 50 DBAA O=C1CN(C(=O)Cn2nc(-c3cccs3)ccc2=O)CCN1 44891510 XIFWHPBWZQBDBT-UHFFFAOYSA-N 318.358 -0.070 0 50 DBAA Cc1cnn(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1 55034234 VNXUMQLUADMSAG-UHFFFAOYSA-N 319.409 -0.042 0 50 DBAA CC[C@@H](NC(=O)c1ccc(CNS(C)(=O)=O)o1)C(=O)O 262609376 AVVLKPJKLYHCGS-MRVPVSSYSA-N 304.324 -0.078 0 50 DBAA COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)[C@@H](C)N1CCOCC1 408444849 WLRNCAMJECOPGI-WOPDTQHZSA-N 300.355 -0.768 0 50 DBAA NC(=O)CCN(CCc1ccccc1)C(=O)N[C@H]1COC[C@@H]1O 534635498 GUTLEDIIBZHOIU-KBPBESRZSA-N 321.377 -0.124 0 50 DBAA O=C(NCCCN1CCCC[C@@H]1CO)C(=O)N1CCOCC1 584886134 DFWQGLRXAMTIIJ-CYBMUJFWSA-N 313.398 -0.802 0 50 DBAA CCN1CC[C@H](N2CCN(C[C@H]3CN(C)CCO3)C[C@H]2C)C1=O 659902474 XAEYJMISCQTUTK-OAGGEKHMSA-N 324.469 -0.056 0 50 DBAA CNC(=O)CN(C)c1ncnc2c1ncn2CC1(CO)COC1 2325759795 QCDJFTIXDRFIKM-UHFFFAOYSA-N 320.353 -0.983 0 50 DBAA Cc1cnn([C@H](C)C(=O)NCCN2CCCS2(=O)=O)c1 2325767615 CFOUSKKQTGKFTE-LLVKDONJSA-N 300.384 -0.096 0 50 DBAA C[C@@]1(NC(=O)N[C@@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1 1232722 GZHRVYXTBFWKGI-PSASIEDQSA-N 310.397 -0.950 0 50 DBAA Cn1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c(=O)[nH]c1=O 91325955 JAXYSSKZFDTPTB-DTWKUNHWSA-N 307.306 -0.744 0 50 DBAA COC(=O)[C@@H](CNC(=O)OC(C)(C)C)N1CCNC(=O)CC1 170611931 NKIDVBSLYFAZMB-SNVBAGLBSA-N 315.370 -0.125 0 50 DBAA CC(C)n1cnnc1CN(C)C(=O)c1cn(C)c(=O)[nH]c1=O 219696380 HVRSSRVDMWJMJZ-UHFFFAOYSA-N 306.326 -0.482 0 50 DBAA CSc1ncc(CNC(=O)Cn2cc(C)c(=O)[nH]c2=O)n1C 222621910 QCIBCUIEKKXMRC-UHFFFAOYSA-N 323.378 -0.383 0 50 DBAA CN1N=C(C(=O)N2CCN(C)[C@@H](c3ncc[nH]3)C2)CCC1=O 328623707 JIDQGYFAYNVXAN-LLVKDONJSA-N 304.354 -0.167 0 50 DBAA Nc1n[nH]c(CCNC(=O)N2CCC[C@H]2Cn2cccn2)n1 584899620 FSFLOZBADLXMTK-JTQLQIEISA-N 304.358 0.000 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3ccn(C)c3)C2)C1 685942243 MMFZAIQMVNNYPL-NSHDSACASA-N 304.350 -0.556 0 50 DBAA CC(C)(C(=O)N1C[C@H]2CS(=O)(=O)C[C@H]2C1)N1CCOCC1 887910964 UTWIGADZJMBLSA-TXEJJXNPSA-N 316.423 -0.400 0 50 DBAA C[C@@]1(CO)C[C@H](O)CN1C(=O)c1cccc(OCC(N)=O)c1 1363101814 OKAKXOVBRMHRHX-NHYWBVRUSA-N 308.334 -0.492 0 50 DBAA N=c1nn[nH]n1CC(=O)N1CCO[C@H](CO)[C@H]1c1ccccc1 1529151126 FKDSILHSFGDTFH-DGCLKSJQSA-N 318.337 -0.953 0 50 DBAA CS(=O)(=O)CCC(=O)N1C[C@H](O)[C@H](Cc2ccncc2)C1 1704352277 WVWSQIXPRLKGCG-OLZOCXBDSA-N 312.391 -0.122 0 50 DBAA NC1CCN(CCNC(=O)c2cc([C@H]3CCNC3)[nH]n2)CC1 1775625828 ADJJJYFWEWWNQR-NSHDSACASA-N 306.414 -0.361 0 50 DBAA O=C([C@H]1CCc2ncnn2C1)N1CCN(c2cnccn2)CC1 1857715525 VRUSXLZPSQZLLJ-LBPRGKRZSA-N 313.365 -0.021 0 50 DBAA C[C@@]1(C(=O)N=c2nc[nH]n2-c2ncccn2)CCCS1(=O)=O 1875315938 OBMIIDBWAWLCIY-LBPRGKRZSA-N 322.350 -0.615 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)c3nc(=O)n(C)[nH]3)C[C@@H]2O)on1 2356142984 PMRMJSAYRPLFFH-SCZZXKLOSA-N 307.310 -0.920 0 50 DBAA CN1CCN(Cc2ccc(N3C[C@H](O)C[C@@H](O)C3)nc2)CC1 2356145488 OLWOTADOEFHIRY-HUUCEWRRSA-N 306.410 -0.239 0 50 DBAA CS(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@@H](N)C2)cc1F 123580731 PCBWTWXDSDMYCM-MRVPVSSYSA-N 322.383 -0.049 0 50 DBAA Cn1cnc(C(=O)NC[C@H]2CCC[C@@H]2NS(C)(=O)=O)c1 179095203 HURYAWGZCRBRMA-ZJUUUORDSA-N 300.384 -0.132 0 50 DBAA Cc1nc(CN2CCN(C(=O)CCn3cnnn3)CC2)no1 220216971 LPJQBZGBZXULSP-UHFFFAOYSA-N 306.330 -0.901 0 50 DBAA CS(=O)(=O)N1CC[C@@]2(O)CCN(Cc3c[nH]cn3)C[C@H]2C1 247531098 OSUATCJDUYNTIG-AAEUAGOBSA-N 314.411 -0.372 0 50 DBAA CNc1ccnc(N2C[C@@H]3CN(CCOC)C[C@]3(C(=O)O)C2)n1 248065373 RCALQVWXCFRNNX-NHYWBVRUSA-N 321.381 -0.013 0 50 DBAA C[C@H]1C(=O)N(CCN(C)C)CN1C(=O)[C@@]1(C)CCC(=O)NC1 606445515 KHTDZLTULMAFSY-NHYWBVRUSA-N 310.398 -0.519 0 50 DBAA CNC(=O)C[C@@]1(O)CCCN(C(=O)Cn2ccc(C)cc2=O)C1 644035429 OYXXWCANUNUJCV-INIZCTEOSA-N 321.377 -0.354 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)CC3CCOCC3)C2)C1 685942215 MFPFSDZKMVQTQB-GFCCVEGCSA-N 323.393 -0.392 0 50 DBAA Cc1nc(C)c(CC(=O)NCCc2nc(N)cc(O)n2)c(O)n1 827847787 QVJKQBZHTYLVRB-UHFFFAOYSA-N 318.337 -0.222 0 50 DBAA O=C(NCC(=O)N1CC[C@@H]2CCNC[C@H]21)c1ncccc1O 1875269914 RRNGLRPDHGBVCR-WDEREUQCSA-N 304.350 -0.273 0 50 DBAA C[C@@]1(C(=O)O)CN(C(=O)[C@H]2C[C@H](n3cc(CN)nn3)C2)CCO1 2325829841 UGYVBBGZOWSVOD-CHIMOYNISA-N 323.353 -0.610 0 50 DBAA COC(=O)[C@H](C)NC(=O)CNS(=O)(=O)c1ccc(F)cc1 4073601 GNXIJWCMUJLLQY-QMMMGPOBSA-N 318.326 -0.218 0 50 DBAA O=C(NCCn1ncc2ccccc2c1=O)[C@H]1CNCCO1 72157703 YYKHNZQRTQSWCE-CYBMUJFWSA-N 302.334 -0.499 0 50 DBAA Cc1cn(CC(=O)NCCCc2cccnc2)c(=O)[nH]c1=O 215304816 PFJFYSACJZVDDD-UHFFFAOYSA-N 302.334 -0.011 0 50 DBAA CC(=O)NCCN(C(=O)c1cccc(C(N)=O)c1)[C@H](C)C(=O)O 262176385 DXGKPJDULNXKCB-SECBINFHSA-N 321.333 -0.163 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(c2ncnc(N)c2Cl)CCO1 282370231 YCAWIPKYNVVYDO-MRVPVSSYSA-N 314.777 -0.666 0 50 DBAA CCOCCNC(=O)CN1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 299742193 IOZFGAXZHLFMCR-RKDXNWHRSA-N 311.304 -0.265 0 50 DBAA CC(C)Cn1[nH]c(CC(=O)N2C[C@H](O)C[C@]2(C)CO)cc1=O 825586597 JOWMGURJQNLWFB-IUODEOHRSA-N 311.382 -0.281 0 50 DBAA Cc1cc(C)nc(C(=O)N2CCn3c(n[nH]c(=O)c3=O)C2)c1 2325829045 ZAAJPALKVKNOPK-UHFFFAOYSA-N 301.306 -0.401 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cc1ccc2c(c1)OCO2 67975556 QFHHJEGVPXUUCW-MNOVXSKESA-N 305.334 -0.368 0 50 DBAA Cc1nccn1CCN(C)C(=O)Cn1ncc(N(C)C)cc1=O 95507003 GDLOIOLVVBKXFZ-UHFFFAOYSA-N 318.381 -0.027 0 50 DBAA Cc1nc(C[C@H]2CCCN(C(=O)CN3CCNCC3=O)C2)no1 237773445 PPITYOSUEXSABE-GFCCVEGCSA-N 321.381 -0.409 0 50 DBAA COC(=O)[C@@]12CCOC[C@@H]1CN(C(=O)C1(C(=O)N(C)C)CC1)C2 408164557 IQPPTPXAFUVHPE-MEDUHNTESA-N 324.377 -0.107 0 50 DBAA COC[C@@H](O)CN1C[C@H]2[C@H](CNC(=O)c3[nH]cnc3C)[C@H]2C1 1403440491 ZBJZYYVPVCAOOP-ZDEQEGDKSA-N 308.382 -0.367 0 50 DBAA COCCN(C)CC(=O)N1C[C@H](O)[C@H](Cc2cc(C)[nH]n2)C1 1704347814 HGSXABZMVXAJIK-OCCSQVGLSA-N 310.398 -0.342 0 50 DBAA Cc1cccn2ncc(C(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)c12 1857672684 JVICPAQMCHPPQF-HBJVGIJOSA-N 303.318 -0.100 0 50 DBAA Cn1nnc(CNC(=O)C2=CCS(=O)(=O)C2)c1C(F)(F)F 1875298121 OUNPVANODKUWKX-UHFFFAOYSA-N 324.284 -0.195 0 50 DBAA CN1C[C@H]2COC[C@@H]1CN(Cc1cnc(NCC(=O)O)nc1)C2 2100554820 CAWDYOZWJXVFEI-OLZOCXBDSA-N 321.381 -0.265 0 50 DBAA COC[C@@]12COC[C@@H]1CN(C(=O)Cn1cc(C)c(O)nc1=O)C2 2356147460 XKBRPXFBGBZCAW-NHYWBVRUSA-N 323.349 -0.621 0 50 DBAA CCOC(=O)C[C@@H]1C(C(=O)OCC)=[N+]([O-])O[C@H]1C(=O)OCC 2274550 AIRYSWPEBMSEHV-LDYMZIIASA-N 317.294 -0.053 0 50 DBAA O=C(C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1)NCCO 72156746 VHCZOTLUNPCOMN-NFBGWVBBSA-N 317.389 -0.001 0 50 DBAA Cc1nc2ncccn2c1C(=O)N1CCNC[C@H](C(=O)O)C1 97575148 AKVMFKJQKGKXDN-JTQLQIEISA-N 303.322 -0.216 0 50 DBAA CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 136782209 ANAFZSZOZIXNFX-FTLITQJKSA-N 305.237 -0.912 0 50 DBAA Cc1nccc(N2CCN(C[C@H](O)CN3CCCC3=O)CC2)n1 183791610 MKZMHISHJCUHPJ-AWEZNQCLSA-N 319.409 -0.110 0 50 DBAA CS(=O)(=O)NCCNc1cc([C@H]2C[C@@H](O)C2)nc(N)n1 244816831 SPGXDRUEJGPDET-OCAPTIKFSA-N 301.372 -0.742 0 50 DBAA CCN(C1CCN(C(=O)[C@H]2C[C@@H]2C(=O)O)CC1)S(C)(=O)=O 262381289 INLOYOCUNYXOHY-QWRGUYRKSA-N 318.395 -0.020 0 50 DBAA CN(CC(=O)O)[C@H]1CN(C(=O)C[C@@H]2CCCCO2)C[C@H]1O 328602961 DKHYODFQPRAPGC-SDDRHHMPSA-N 300.355 -0.466 0 50 DBAA CCN1CCN(CC(=O)N2CCOC[C@H](CN(C)C)C2)CC1 823112921 QENWTJAROSJPNR-OAHLLOKOSA-N 312.458 -0.340 0 50 DBAA CN1CC(N2C[C@H](C(=O)Nc3cnc(N(C)C)nc3)CC2=O)C1 952887754 IOFDWESTWPRCTD-SNVBAGLBSA-N 318.381 -0.356 0 50 DBAA CN1C[C@@H](C(=O)O)N(C(=O)CN(C)c2ccccc2)CC1=O 1875292034 UOFSQONKWIBHMS-LBPRGKRZSA-N 305.334 -0.123 0 50 DBAA CC[C@H](C)[C@H](NC(=O)c1[nH]nc2ncnc(O)c12)C(=O)NC 1875354593 KCYOWDYVAZDYSL-XPUUQOCRSA-N 306.326 -0.051 0 50 DBAA CNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 4488051 XBDRXMJOUXLOQL-UHFFFAOYSA-N 314.363 -0.168 0 50 DBAA O=C(NCCN1CCOCC1)c1cnc2sccn2c1=O 20534709 LEWGGQVHFOCNQS-UHFFFAOYSA-N 308.363 -0.182 0 50 DBAA CC/C=C\CC[C@H]1N[C@@](CO)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]21 65385031 XOFKUUKKWCJCNM-RCGWOZKSSA-N 324.377 -0.160 0 50 DBAA COc1ncc(CN2CCN[C@H](C(=O)N3CCCC3)C2)cn1 72172487 OCXAGIBRAXUTKN-ZDUSSCGKSA-N 305.382 -0.119 0 50 DBAA C[C@H]1CN(C(=O)CCn2cc(S(N)(=O)=O)cn2)C[C@H](C)N1 153540209 UPTFIBZZIXTJCY-UWVGGRQHSA-N 315.399 -0.871 0 50 DBAA CC1(C)CC[C@H](CN2CCN(CCS(N)(=O)=O)CC2)O1 184659839 WXQOYHFILKSASA-GFCCVEGCSA-N 305.444 -0.150 0 50 DBAA CNC(=O)[C@@H](NC(=O)[C@@H]1COCCN1CC(F)F)C(C)C 187659056 MDSVSIPMMQKZSR-ONGXEEELSA-N 307.341 -0.161 0 50 DBAA Cc1nn(CC(=O)N[C@@H]2CCOC[C@H]2O)c(=O)c2ccccc12 222841339 RNILRUMIMISHHX-ZIAGYGMSSA-N 317.345 -0.029 0 50 DBAA O=C(O)[C@H]1COCCN1C(=O)c1cccc(-n2cnnn2)c1 268977132 KNWKSJRVWUTSCO-LLVKDONJSA-N 303.278 -0.412 0 50 DBAA CN1CCN(C(=O)CCn2ccnn2)C[C@H]1c1nccn1C 328785305 WAYBFYKXQPWEIV-LBPRGKRZSA-N 303.370 -0.083 0 50 DBAA CCCn1nccc1S(=O)(=O)NC[C@]1(O)CCCNC1 426602419 IPHGRIRODZPFPG-LBPRGKRZSA-N 302.400 -0.314 0 50 DBAA CNc1nc(C)cc(C(=O)N2CCNC[C@H]2c2nccn2C)n1 578998013 LKVLXAXTPZQBSJ-LBPRGKRZSA-N 315.381 0.347 0 50 DBAA COC(=O)c1cccc(NC(=O)CN2C[C@@H](O)C[C@@H](O)C2)n1 615787920 PMXPEPUFXNGCRW-AOOOYVTPSA-N 309.322 -0.766 0 50 DBAA O=C(Nc1cc(C(=O)N2C[C@H](O)C[C@H]2CO)ccn1)C1CC1 671785984 VITFBTCHVURWJR-NWDGAFQWSA-N 305.334 -0.002 0 50 DBAA Cc1c(S(=O)(=O)N2CCC3(CC2)CNC(=O)O3)cnn1C 828305147 KVGQEHOANRYOJV-UHFFFAOYSA-N 314.367 -0.008 0 50 DBAA O=C(Cn1c(=O)oc2ccccc21)N[C@H]1CCO[C@H](CO)[C@H]1O 1857669167 JBPMURPMJASZOF-BHYNMZESSA-N 322.317 -0.779 0 50 DBAA CN1CCn2nc(C(=O)NCCc3ccnn3C)cc2C1=O 1857676296 FANQNWHKFBWXIJ-UHFFFAOYSA-N 302.338 -0.325 0 50 DBAA C/C(Cl)=C/Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C 12342745 WHVMNSMFFYHQMR-CLTKARDFSA-N 313.745 -0.030 0 50 DBAA O=C1N[C@H](CO)C(=O)N2C[C@@H](NCc3ccccc3Cl)C[C@@H]12 14743688 DNAOVOORFDTNDB-UHTWSYAYSA-N 323.780 -0.110 0 50 DBAA C[C@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1=O 14745208 UASALEKKVQVMAE-BXKDBHETSA-N 305.309 -0.003 0 50 DBAA Cc1ccc(F)c(CN[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)c1 14755292 XCFRJFTUJARDTA-UBHSHLNASA-N 321.352 -0.316 0 50 DBAA CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1ccc(=O)[nH]n1 221667857 HXWIAFBWBXOKRA-SECBINFHSA-N 314.367 -0.686 0 50 DBAA COC(=O)c1ccccc1NC(=O)CN1CC[C@@](O)(C(N)=O)C1 285097574 QOCXRRSPMXGXRC-HNNXBMFYSA-N 321.333 -0.666 0 50 DBAA COc1ccc(C(=O)N[C@H]2COC[C@@H]2N2CCOCC2)cn1 534637891 VBRJJPWZBQYWNS-STQMWFEESA-N 307.350 -0.080 0 50 DBAA C[C@]1(C(=O)NCCS(=O)(=O)N2CCCC2)CCCNC1 584889766 ONGNKTAEYMHVKW-ZDUSSCGKSA-N 303.428 -0.082 0 50 DBAA CO[C@@H]1CN(S(=O)(=O)N2CCC[C@@H]2C)C[C@H]1c1cnn[nH]1 657145471 JYGIPIQWKNQZFW-JBLDHEPKSA-N 315.399 -0.052 0 50 DBAA C[C@@]1(C2CC2)COCCN1C(=O)C1CN(S(C)(=O)=O)C1 890589673 LRQUORPUWYMLFW-ZDUSSCGKSA-N 302.396 -0.095 0 50 DBAA NC(=O)C1(N2CCCCC2)CCN([C@@H]2CC(=O)NC2=O)CC1 18250511 QFYHIGILOIQQFX-LLVKDONJSA-N 308.382 -0.793 0 50 DBAA CN1CCc2[nH]nc(C(=O)N3CCC[C@@](O)(CO)CC3)c2C1 72146471 NLJODJMYOCBIIR-HNNXBMFYSA-N 308.382 -0.253 0 50 DBAA Cc1cn(CC(=O)NCc2n[nH]c3c2CCC3)c(=O)[nH]c1=O 215946448 AQMRYHIFYMOXJI-UHFFFAOYSA-N 303.322 -0.627 0 50 DBAA COCCN(C)CC(=O)N[C@H](c1cnn(C)c1)[C@H]1C[C@H](O)C1 244708204 KPKNSHDZGFPXLB-WHOFXGATSA-N 310.398 -0.074 0 50 DBAA CCCn1cc(S(=O)(=O)N[C@H]2CN(C)C[C@@H]2OC)cn1 534640080 DSVKMKCQZWDDOI-RYUDHWBXSA-N 302.400 -0.100 0 50 DBAA Cn1c(C(=O)N[C@H]2COC[C@H]2Oc2cn[nH]c2)cccc1=O 685941689 FSYOXKLOOLBPAV-CMPLNLGQSA-N 304.306 -0.315 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cnc(C)cn3)C2)C1 888099001 ZSKKSMXQJINTSP-JTQLQIEISA-N 317.349 -0.796 0 50 DBAA C[C@@H](CC(=O)O)CC(=O)N1CCN2[C@H](CCS2(=O)=O)C1 1875323594 MVVPOQGUMLVCBD-NXEZZACHSA-N 304.368 -0.266 0 50 DBAA CC(C)(NC(=O)Cn1ccnn1)c1cn([C@@H]2CCOC2)nn1 1875407829 IKXWOXFIITUZCE-SNVBAGLBSA-N 305.342 -0.118 0 50 DBAA COc1cc(CNCCN2CCOCC2)ccc1OCC(N)=O 19872124 QSFRUKYXCJIMEQ-UHFFFAOYSA-N 323.393 -0.019 0 50 DBAA O=C(NC[C@@]1(O)CCCNCC1)c1cnc2sccn2c1=O 72142062 ZJCHZPJEBCDPEW-CQSZACIVSA-N 322.390 -0.010 0 50 DBAA NCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2c[nH]cn2)C1 72456590 FYNLXVDFVLKYKW-WCQYABFASA-N 305.382 -0.250 0 50 DBAA CN(C)C(=O)c1cccnc1N1C[C@@H]2C(=O)NC[C@]2(C(=O)O)C1 215342119 LECGUVNCAVQKHV-BMIGLBTASA-N 318.333 -0.580 0 50 DBAA CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H]2CCCO2)C1 244691774 JJBBWSBDHIZGQF-VXGBXAGGSA-N 319.427 -0.200 0 50 DBAA CCN(C)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 248120814 MYCJWBGTZOZAMI-MNOVXSKESA-N 311.411 -0.492 0 50 DBAA O=C(CN1CCOCC1=O)NCc1cccnc1-n1ccnc1 279546834 MFFVOZQOADKRBH-UHFFFAOYSA-N 315.333 -0.258 0 50 DBAA C[C@@H]1CC[C@@H](NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1 444318829 OMWCQDFFYWNKMA-NXEZZACHSA-N 319.365 -0.262 0 50 DBAA COCc1noc(CNS(=O)(=O)c2cnn(C)c2C)n1 534652328 VYDLSHHLODEPJH-UHFFFAOYSA-N 301.328 -0.264 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NC[C@@H](O)c2ccc(O)cc2)C1 952982812 CMUGKIDPSMRSSI-TZMCWYRMSA-N 321.377 -0.261 0 50 DBAA CC(C)n1ncnc1CNC[C@@H](C)N(C)C(=O)Cn1cnnn1 1482255908 XZPDSCBAFPZOIG-LLVKDONJSA-N 321.389 -0.518 0 50 DBAA CC(C)N1CCNC(=O)[C@@H]1CC(=O)N1C[C@H]2C[C@@H](O)C[C@H]2C1 1775979497 JCKNPSHQUAOYFV-CRWXNKLISA-N 309.410 -0.185 0 50 DBAA CN1CCc2nc(CNC(=O)[C@H]3C[C@@H](N)[C@H](O)C3)ncc2C1 1857738103 RIYUZKWAKCNQDR-UFGOTCBOSA-N 305.382 -0.821 0 50 DBAA O=C1NCCN2CCN(C(=O)c3[nH]nc4c3CCCC4)C[C@H]12 67725397 YVUDJVMMPSSOQP-GFCCVEGCSA-N 303.366 -0.455 0 50 DBAA Cc1ccc(O)c(C(=O)NCCC(=O)NS(C)(=O)=O)c1 170091329 YTKQXOCHCHVSKU-UHFFFAOYSA-N 300.336 -0.104 0 50 DBAA CN(C)c1cc(N2CCN(CCC(=O)O)C[C@@H](O)C2)ncn1 217170669 XBVIMAGNDUEVHL-LLVKDONJSA-N 309.370 -0.500 0 50 DBAA CN1CCN(C(=O)CN2CC[C@H]3[C@H](C2)OCc2cnnn23)CC1 299798639 TXNWRUVWYRCMJU-KBPBESRZSA-N 320.397 -0.802 0 50 DBAA COC(=O)[C@@]1(NC(=O)[C@H]2CCCCS2(=O)=O)CCOC1 408192112 KDRWLSBIXXTQMN-BXKDBHETSA-N 305.352 -0.598 0 50 DBAA CCn1ncnc1CN1C[C@H]2COC[C@@H]1CN(CC(=O)O)C2 1704314477 SCNXBFMQXCNFRO-RYUDHWBXSA-N 309.370 -0.485 0 50 DBAA O=C(N[C@H]1CCO[C@H](CO)[C@H]1O)c1cccc2c1OCCO2 1857677158 QTZIXBGJRYNFIW-UHTWSYAYSA-N 309.318 -0.302 0 50 DBAA Cn1nccc1C1(O)CN(S(=O)(=O)[C@@H]2C[C@H]3CC[C@H]2O3)C1 1875396566 NCIMGRZLRQQXHZ-GMTAPVOTSA-N 313.379 -0.427 0 50 DBAA CN=c1nc(N2C[C@H](OC)[C@H](NCc3cn[nH]c3)C2)cc[nH]1 1875397618 HLWCXPJBRWFSNB-NEPJUHHUSA-N 303.370 -0.343 0 50 DBAA C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN2C1=O 14732776 OFGAUUWVZFZJIF-SAXRGWBVSA-N 303.362 -0.375 0 50 DBAA CCN1CCC[C@]2(CCN(C(=O)c3cc(=O)[nH]c(O)n3)C2)C1=O 91746656 BMKOGASDHJJLPD-OAHLLOKOSA-N 320.349 -0.050 0 50 DBAA c1c(-c2nc([C@H]3CCOC3)no2)nnn1CCN1CCNCC1 96167030 IIHJCLBUOSBQEI-NSHDSACASA-N 319.369 -0.263 0 50 DBAA COCCN(Cc1cnn(C)c1)C(=O)[C@]12CNC[C@H]1CN(C)C2 210002774 KOMIAPVDXWZMBP-HOCLYGCPSA-N 321.425 -0.454 0 50 DBAA Cc1nc(CCN2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)cs1 252486614 HMNKMUHFZKHSPE-LBPRGKRZSA-N 308.407 -0.021 0 50 DBAA O=C(NC1CCN(c2cnccn2)CC1)[C@H]1CCS(=O)(=O)C1 426472978 RUKIACAVCGPRPQ-NSHDSACASA-N 324.406 -0.004 0 50 DBAA COc1ccc(COCC(=O)N2C[C@H](O)C[C@H]2C(N)=O)cn1 628598608 BHILXBFCIDBCGP-MNOVXSKESA-N 309.322 -0.946 0 50 DBAA CN(C)S(=O)(=O)CC(=O)Nc1cnn(C(C)(C)C(=O)O)c1 659225788 SCEINRGXXSMXNX-UHFFFAOYSA-N 318.355 -0.467 0 50 DBAA O=C(NCc1nc(O)n[nH]1)[C@@H](Cc1ccccc1)n1cnnn1 670472367 ZBCMUYJUGIAPSV-SNVBAGLBSA-N 314.309 -0.403 0 50 DBAA C[C@H](O)[C@@H](O)CN1C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1 930925591 AYYIUXKPVNKZGZ-MHEUCROKSA-N 318.373 -0.155 0 50 DBAA CCn1nnc(C)c1CN1CCN([C@]2(C(=O)O)CCOC2)CC1 952852638 KCVYSWTYRHBRBH-OAHLLOKOSA-N 323.397 -0.032 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cc[nH]c1 1704340795 MLKVFKMZZBLRRP-WDEREUQCSA-N 301.368 -0.349 0 50 DBAA COCC(=O)N1[C@@H](C)CN(CC(=O)N=c2cccn[nH]2)C[C@@H]1C 1875271476 IFPQRCPNZCVFTD-RYUDHWBXSA-N 321.381 -0.595 0 50 DBAA O=C(c1cc(-n2cnnn2)n[nH]1)N1CCC[C@@]12CCCNC2=O 2356149177 OENFVYQTSYHYPA-CYBMUJFWSA-N 316.325 -0.730 0 50 DBAA C[C@H]1CN(C[C@H](O)CN2C(=O)[C@H]3CCCN3C2=O)C[C@@H](C)O1 252475378 ZIOFQWYCSOJMTI-QNWHQSFQSA-N 311.382 -0.117 0 50 DBAA O=C(CCn1cncn1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1 299766948 FEPYJGXFGONDNQ-RYUDHWBXSA-N 303.326 -0.368 0 50 DBAA NC(=O)c1cccnc1N1CCN(C(=O)[C@@H]2C=CCN2)CC1 299769841 RNNMLRBBCGKOKB-LBPRGKRZSA-N 301.350 -0.643 0 50 DBAA O=C(CCCc1cn[nH]c1)N[C@H]1COC[C@@H]1N1CCOCC1 534649361 RXVOCHYKLARNFE-KBPBESRZSA-N 308.382 -0.052 0 50 DBAA CS(=O)(=O)N1CC(C(=O)N2CCC[C@@H](C3OCCO3)C2)C1 585135710 XQEGMPHRZXKZGY-SNVBAGLBSA-N 318.395 -0.511 0 50 DBAA N=c1nn[nH]n1CC(=O)N1CCN(c2ccccc2F)CC1 827950553 RUSRJBZVPMCGKF-UHFFFAOYSA-N 305.317 -0.426 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)CC3(COC)CC3)C2)C1 952849574 WTWJGHFCKKOFKU-NSHDSACASA-N 323.393 -0.392 0 50 DBAA CN1CC(N2C[C@@H](C(=O)Nc3ccc4ncnn4c3)CC2=O)C1 952888352 QBIKUTOTUDNUHA-JTQLQIEISA-N 314.349 -0.170 0 50 DBAA O=C(O)CO[C@H]1COCC[C@@H]1NC(=O)CCCn1cncn1 1565514012 YFICKNXAADXQDI-QWRGUYRKSA-N 312.326 -0.567 0 50 DBAA CS(=O)(=O)Cc1ccc(N2C[C@H]3CNC[C@]3(CO)C2)nc1 1772805584 PNWORPYUSFINDR-TZMCWYRMSA-N 311.407 -0.356 0 50 DBAA CN(c1cccc(N)c1)S(=O)(=O)CCOS(=O)(=O)O 3199875 GSDVUONDNIGKID-UHFFFAOYSA-N 310.353 -0.146 0 50 DBAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccnc(OC)c1 71712177 DSNJRTRYYUNGGD-SNVBAGLBSA-N 307.306 -0.406 0 50 DBAA Cc1n[nH]c([C@H]2CN(CC(=O)NC[C@H]3CCCO3)CCO2)n1 246921029 IYSBAQMSTPONJD-VXGBXAGGSA-N 309.370 -0.218 0 50 DBAA COc1cccc(CN2CCN3C(=O)C(=O)NC[C@H]3C2)c1OC 328586978 WRFLDXKDECWPAA-LBPRGKRZSA-N 319.361 -0.154 0 50 DBAA CN(C)C[C@H](O)CNS(=O)(=O)N(C)Cc1ccccc1 534640832 KMJMZCLHVWYQTH-CYBMUJFWSA-N 301.412 -0.125 0 50 DBAA COC[C@H](C)C(=O)N1CCO[C@H](CN(CC(=O)O)C(C)=O)C1 681943906 PSNNDONSMMEWRW-JQWIXIFHSA-N 316.354 -0.571 0 50 DBAA O=C1CC2(CN1)CN(C(=O)c1ccc(-c3nc(=O)o[nH]3)cc1)C2 1875254927 LRGHQVYVTXXFIT-UHFFFAOYSA-N 314.301 -0.008 0 50 DBAA COC(=O)/C=C/CNC(=O)c1ccc(CNS(C)(=O)=O)o1 1875273142 BGROIRWXYAVQJI-ONEGZZNKSA-N 316.335 -0.212 0 50 DBAA C[C@@H]1Cn2nccc2CN1C(=O)C(=O)N1CC[C@]2(CCCN2)C1 1875286139 MMXFXKHTAUZCSS-MLGOLLRUSA-N 317.393 -0.032 0 50 DBAA C[C@H](CNC(=O)c1ccc(-n2cncn2)cn1)c1nc(=O)o[nH]1 2325849901 DYEJSXMTWBPGKP-MRVPVSSYSA-N 315.293 -0.128 0 50 DBAA Cc1cc(=O)[nH]c(CNC(=O)C[C@H]2C(=O)NCCN2C(C)C)n1 55199708 FERYVSRBRVAVGW-NSHDSACASA-N 321.381 -0.707 0 50 DBAA O=C(CN1CCNCC1)NCCc1nc2ccccc2c(=O)[nH]1 71746144 RBGLYYKJWYVFKN-UHFFFAOYSA-N 315.377 -0.513 0 50 DBAA CN(C)C(=O)NCc1cc2n(n1)CCN(C[C@@H]1[C@H]3CNC[C@H]31)C2 102649453 FMWSXBLPWQRXQN-FICVDOATSA-N 318.425 -0.065 0 50 DBAA CN(C)S(=O)(=O)CCNc1cc(C2CC(N)C2)nc(N)n1 222771795 OPKRNDLIPFIJCI-UHFFFAOYSA-N 314.415 -0.433 0 50 DBAA O=S(=O)(c1cncc(F)c1)N1CCN(CCCO)CC1 330845101 LDWCZUITYIYGIS-UHFFFAOYSA-N 303.359 -0.091 0 50 DBAA CC[C@@H](NC(=O)c1ccc(S(=O)(=O)NC)nc1)[C@H](C)O 456259812 QMSRQIFVIHKKIH-WCBMZHEXSA-N 301.368 -0.121 0 50 DBAA CNS(=O)(=O)CC(=O)N[C@@H]1CCC[C@@H]1N1CC[C@@H](OC)C1 629285571 VFRLDWQLOHQTBM-UTUOFQBUSA-N 319.427 -0.706 0 50 DBAA CCCN(CCC)S(=O)(=O)NCCn1ccc(O)nc1=O 1424628532 IVIUGPDBSHZOID-UHFFFAOYSA-N 318.399 -0.095 0 50 DBAA Nc1nccnc1C(=O)NC[C@H](O)CNC(=O)[C@@H]1CC12CC2 1433252659 ZXAIMYCDAGDXSA-BDAKNGLRSA-N 305.338 -0.934 0 50 DBAA Cc1noc(C)c1S(=O)(=O)N[C@H]1CCOC[C@@H]1OCCO 1565513961 RCQAEOQTHVPJHL-QWRGUYRKSA-N 320.367 -0.264 0 50 DBAA CN(C)C[C@]12CNC[C@H]1CN(C(=O)c1nc3ncccn3n1)C2 1772712532 RIRLWHOFPOTEAE-NHYWBVRUSA-N 315.381 -0.653 0 50 DBAA O=C1NCCN[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 54172782 GNOGTUNCAATVNN-CQSZACIVSA-N 302.378 -0.187 0 50 DBAA COCCN1CCC[C@@](O)(CNCc2snnc2C)C1=O 67676873 AFGATEJDTPQHDK-CYBMUJFWSA-N 314.411 -0.064 0 50 DBAA Cc1ccc2nc(C(=O)NCCC(=O)NCC(=O)O)cn2c1 95527942 YHPUJMQRPMMNMH-UHFFFAOYSA-N 304.306 -0.037 0 50 DBAA O=C(CCCN1CCOCC1)NCCN1CCC[C@@H](CO)C1 828711247 UNODZEGMJZZRJU-OAHLLOKOSA-N 313.442 -0.081 0 50 DBAA CO[C@@H]1CCCCN(CC(=O)NCc2nnc(C)n2C)C1=O 886074765 VMCWCHJLBVSXAN-LLVKDONJSA-N 309.370 -0.233 0 50 DBAA Cc1ccccc1OCC(=O)N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1 65462766 AIYWRNAWIASFLX-NEPJUHHUSA-N 317.345 -0.411 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1S(=O)(=O)c1cccc(OC)c1 67850073 SKEWSEKUYNLXSU-CABZTGNLSA-N 313.379 -0.469 0 50 DBAA Cc1cc(C(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)[nH]n1 71752694 DWUFTNSDNZZCBV-VIFPVBQESA-N 302.356 -0.892 0 50 DBAA COC(=O)[C@@H](CO)NC(=O)c1cn(Cc2ccccc2F)nn1 72152411 SUWNWJBDUBYWHR-GFCCVEGCSA-N 322.296 -0.271 0 50 DBAA Cc1nnnn1CCC(=O)N[C@@H](c1cnn(C)c1)[C@H]1C[C@H](O)C1 244840361 ULRDRZGINTZZQD-MPKXVKKWSA-N 319.369 -0.266 0 50 DBAA CCN(C1CCN(C(=O)[C@@H]2C[C@@H]2C(=O)O)CC1)S(C)(=O)=O 262381286 INLOYOCUNYXOHY-MNOVXSKESA-N 318.395 -0.020 0 50 DBAA CN1CCN(C(=O)CN2CC[C@@H]3OCc4cnnn4[C@H]3C2)CC1 299794583 KXUPXXPYRXQCIN-KBPBESRZSA-N 320.397 -0.802 0 50 DBAA Cc1ccnc(NCCNC(=O)[C@H]2CCC(=O)NC(=O)N2)c1 426380356 JLLYDLGGJPNGPV-SNVBAGLBSA-N 305.338 -0.094 0 50 DBAA C[C@@H](NS(=O)(=O)N1CCCCC1)C(=O)NCCN(C)C 583651412 LCUIAOWSPNMBNH-LLVKDONJSA-N 306.432 -0.627 0 50 DBAA CN1CC(=O)N2C[C@@H](NC(=O)[C@H](O)C3CCCCC3)C[C@H]2C1=O 584895023 FXJOPIWBQOKVKK-SGMGOOAPSA-N 323.393 -0.515 0 50 DBAA CC(=O)N1CC(C(=O)N(C)C[C@H]2OCC[C@H]2c2nc[nH]n2)C1 952889070 RMTTXVGJAIJNOU-VXGBXAGGSA-N 307.354 -0.386 0 50 DBAA CN(C)CCO[C@H]1COCC[C@@H]1NC(=O)C1=NNC(=O)CC1 1565512327 FCINEBQCXACNQK-JQWIXIFHSA-N 312.370 -0.896 0 50 DBAA Cc1cc(=O)oc2cc(O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 71789684 JWIYLOHVJDJZOQ-AQNFWKISSA-N 308.286 -0.081 0 50 DBAA in-vitro CCN(CC)C(=O)Cn1cc(C(=O)N2CCC[C@H]2CO)nn1 72161116 WRWIGXITLUMHGE-NSHDSACASA-N 309.370 -0.257 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NCc2cn3cccnc3n2)C1 91895597 INXIQHLYSRGCEH-LLVKDONJSA-N 316.365 -0.457 0 50 DBAA CN1N=C(C(=O)N2CCNC[C@H]2c2cnn(C)c2)CCC1=O 181444806 XQUAAXICBKRIDF-LBPRGKRZSA-N 304.354 -0.499 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)Nc1ccn([C@H]2CCNC2)n1 328627535 MVSRXOWSFZJBCA-WDEREUQCSA-N 309.395 0.277 0 50 DBAA Cc1cnc(C)c(N2CCN(C(=O)[C@@H]3COC(=O)N3)CC2)n1 426640540 SAZQFGGWXKUWHP-NSHDSACASA-N 305.338 -0.150 0 50 DBAA COC(=O)c1cnc(C(=O)N2CCN3C(=O)CC[C@H]3C2)cn1 1412681425 ZDBVTVXVCMXHNA-VIFPVBQESA-N 304.306 -0.290 0 50 DBAA CNC(=O)c1cccc(S(=O)(=O)N[C@H]2COCC[C@@H]2O)c1 1565507205 IFERNUSDRTXLCX-RYUDHWBXSA-N 314.363 -0.526 0 50 DBAA COc1ncc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@H]2NC(C)=O)cn1 1565530483 AHJLAPWFWHOUNZ-USZNOCQGSA-N 306.322 -0.493 0 50 DBAA CCn1cc(NC(=O)c2nc3ncccn3n2)c(C(N)=O)n1 2808795 AYTOLWHYCYHHHS-UHFFFAOYSA-N 300.282 -0.308 0 50 DBAA CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O 16124936 SKOZFDIGKDPQBO-GZBLMMOJSA-N 311.334 -0.853 0 50 DBAA biogenic,in-vitro C[C@@H](C(=O)N(C)Cc1ccccc1)N1CC[C@](O)(C(N)=O)C1 170607345 MQKQNMVKPVLSOM-BLLLJJGKSA-N 305.378 -0.044 0 50 DBAA Cn1nccc1N1CCC[C@@H](NS(=O)(=O)C2COC2)C1 277740264 PAAFPOBMHMVUKU-SNVBAGLBSA-N 300.384 -0.293 0 50 DBAA C[C@@]1(C(=O)O)CCN(C(=O)CCN2CCCS2(=O)=O)C1 347487639 BGLGFHHUYPZPKC-GFCCVEGCSA-N 304.368 -0.265 0 50 DBAA CO[C@H]1C[C@H](C(=O)N=c2cc[nH]cc2F)N(S(C)(=O)=O)C1 365768056 RIFFRALVLFDJBQ-GZMMTYOYSA-N 317.342 -0.370 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N[C@@H]2CNCCC2(F)F)co1 575045159 SCPQWFOEMVMBLL-MRVPVSSYSA-N 323.321 -0.085 0 50 DBAA Cn1nc(C2CC2)nc1Cn1cnc2c1c(=O)n(C)c(=O)n2C 582061905 FJJAUVFKTCIOTL-UHFFFAOYSA-N 315.337 -0.512 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)CCOCC3CC3)C2)C1 685942129 LKIILHPSGQZWKJ-LBPRGKRZSA-N 323.393 -0.392 0 50 DBAA CO[C@H]1CCCCN(CC(=O)Nc2nccn(C)c2=O)C1=O 888075945 CWFDTGGHURQPEL-JTQLQIEISA-N 308.338 -0.254 0 50 DBAA COC(=O)c1cc(NC(=O)N2CCN3C(=O)NC[C@H]3C2)nn1C 1434743081 VTXSTEMJIWBZQD-QMMMGPOBSA-N 322.325 -0.552 0 50 DBAA CN(CC(=O)N1C[C@@H](CO)C[C@@H](CN2CCCC2)C1)C(N)=O 1565509044 ZZWHDPWUQCVYPY-STQMWFEESA-N 312.414 -0.450 0 50 DBAA COc1cccc2c1CC[C@@]2(N)C(=O)NCCN1CCNC1=O 1579290876 CUUBGDWIAJHPCA-INIZCTEOSA-N 318.377 -0.063 0 50 DBAA CN1C(=O)NCC12CN(c1ncc(F)c(N3CCOCC3)n1)C2 1857695593 QADNTDSXTZNAFP-UHFFFAOYSA-N 322.344 -0.334 0 50 DBAA CS(=O)(=O)NC1CCN(Cc2cc3n(n2)CCNC3)CC1 72158662 GCVYURJVSOIIIQ-UHFFFAOYSA-N 313.427 -0.500 0 50 DBAA O=C(CO)N1CCN(C(=O)c2c(F)ccc(O)c2F)CC1 330880625 ZBTKAPULMAKEBT-UHFFFAOYSA-N 300.261 -0.053 0 50 DBAA O=C(NC[C@H](O)c1ccccc1F)C1=NN2CCCN=C2N1 818061369 FHCCHBDTTNBGKY-NSHDSACASA-N 305.313 -0.046 0 50 DBAA Cc1noc(CCC(=O)N2C[C@H](n3ccnn3)[C@H](N(C)C)C2)n1 862943796 XRAUENAKAMQYPN-NEPJUHHUSA-N 319.369 -0.084 0 50 DBAA CC1=NO[C@H](COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)C1 1345042342 ORKHBPRHMNHFCC-YQPPGCHHSA-N 322.317 -0.143 0 50 DBAA O=C(CCn1ccccc1=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13 1857729029 RRUUJGVLSLESKC-WBMJQRKESA-N 317.345 -0.202 0 50 DBAA COC(=O)C1(C(=O)OC)[C@@H](C)[C@H](C)C1(C(=O)OC)C(=O)OC 22015346 SNSUVLVXDKXNPF-YUMQZZPRSA-N 316.306 -0.063 0 50 DBAA O=C(NCc1cc2n(n1)CCCN(C[C@@H](O)CO)C2)C1CCC1 82121989 ZUVNEAYZXYOGBB-OAHLLOKOSA-N 322.409 -0.142 0 50 DBAA C[C@@H]1CN(C(=O)Cn2ccc(=O)[nH]c2=O)C[C@@]1(O)C1CCC1 91997865 VSTZXUDQULTBCX-BMIGLBTASA-N 307.350 -0.454 0 50 DBAA CCN(C)CCCN1CCN(c2cc(=O)[nH]cn2)C[C@H](O)C1 97766813 FLYSXVKPNFMYJG-CYBMUJFWSA-N 309.414 -0.405 0 50 DBAA Cc1nn(CCCNC(=O)C[C@@H]2NC(=O)NC2=O)c(C)c1C 216507861 INYKEQBZDRFMNU-NSHDSACASA-N 307.354 -0.087 0 50 DBAA Nc1nnnn1CC(=O)N[C@@H](c1cccs1)[C@H]1C[C@@H](O)C1 244724432 MTXOQTCQEJCKHA-VHSKPIJISA-N 308.367 -0.055 0 50 DBAA C[C@H]1OCCN[C@@H]1C(=O)N1CCN(CC2CCOCC2)CC1 262348078 UFRHWLOZVUQBLO-HIFRSBDPSA-N 311.426 -0.066 0 50 DBAA CC(=O)N1CC(C)(C)OC2(C1)CN(c1nccn(C)c1=O)C2 952895465 WRQAJNHBDLVWRV-UHFFFAOYSA-N 306.366 -0.004 0 50 DBAA CCNc1ccnc(N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)n1 1506406768 GOLCOMAKBVISDX-SNVBAGLBSA-N 304.354 -0.602 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(c2ccncc2F)C[C@@H]1O 1529099998 LMNNGMGMJXEAFO-CABZTGNLSA-N 303.359 -0.091 0 50 DBAA O=C1CO[C@@]2(CCN(c3nnnn3-c3ccccc3)C2)CN1 1772805279 KNZMAQUHXZXDIG-AWEZNQCLSA-N 300.322 -0.242 0 50 DBAA CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21 1530713 HDOVUKNUBWVHOX-QMMMGPOBSA-N 324.341 -0.798 0 50 DBAA biogenic,fda O=C1CCC(C(=O)N2CCN(c3ccncc3)C[C@H](O)C2)=NN1 97324086 DPIVLPNSFQCYCF-LBPRGKRZSA-N 317.349 -0.643 0 50 DBAA CS(=O)(=O)NCCNc1cc(C2CC(N)C2)nc(N)n1 219258382 YUSFUGFOACLGJN-UHFFFAOYSA-N 300.388 -0.775 0 50 DBAA CN1C[C@H](C(=O)NC[C@H](n2cncn2)C(F)(F)F)CC1=O 633981074 AZHMWHIIOOOTRL-SFYZADRCSA-N 305.260 -0.024 0 50 DBAA CNS(=O)(=O)c1cccc(C(=O)N2CC(n3ccnn3)C2)c1 779552747 CGYHEEZCWDFOBZ-UHFFFAOYSA-N 321.362 -0.117 0 50 DBAA O=C(O)C[C@@H](O)CNS(=O)(=O)c1cc(F)cc(C(=O)O)c1 1775993491 ZYHOMMLUEPVYAO-MRVPVSSYSA-N 321.282 -0.362 0 50 DBAA NC(=O)C1(NC(=O)c2nnc(O)nc2O)Cc2ccccc2C1 2325851575 CNFGRXREALHPCR-UHFFFAOYSA-N 315.289 -0.965 0 50 DBAA CCSC(SCC)[C@H](OC)[C@H](O)[C@H](O)[C@H](O)CO 4831488 YZLDLIZJEKWESJ-ZYUZMQFOSA-N 300.442 -0.091 0 50 DBAA CN1CCN(c2nc(N)nc(N3CCN(C)CC3)c2C=O)CC1 5698877 RSNRKLSKHYGPBW-UHFFFAOYSA-N 319.413 -0.625 0 50 DBAA CN1CCc2n[nH]c(C(=O)N3[C@H]4CC[C@@H]3CC(=O)NC4)c2C1 67491166 LGHXIEGKLNJRQH-ZJUUUORDSA-N 303.366 -0.109 0 50 DBAA CC(=O)N1CCCN(C(=O)N[C@@H](C)CN2CCOCC2)CC1 193588898 WRDYAFUPIRTHCO-ZDUSSCGKSA-N 312.414 -0.029 0 50 DBAA CC[C@]1(O)CCN(C(=O)c2cc(C)n(CC(=O)NC)n2)C[C@@H]1O 213403346 LSXANVDTQUIJMC-WFASDCNBSA-N 324.381 -0.715 0 50 DBAA COCCN(C(=O)[C@@H]1C[C@H]1C(=O)O)[C@@H]1CCS(=O)(=O)C1 225559363 BVVGXHISTAULTJ-OPRDCNLKSA-N 305.352 -0.631 0 50 DBAA CC(=O)n1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(O)nc1=O 253496365 XLYVPLHMGWNYRJ-OINDSLJFSA-N 315.285 -0.080 0 50 DBAA biogenic,in-vitro CN(C(=O)CN[C@@H]1CC(=O)N(C)[C@H]1c1ccnn1C)C1CC1 285307544 SOPGNBSUGNIUOO-IAQYHMDHSA-N 305.382 -0.098 0 50 DBAA C[C@@H](C(=O)NCC1(CN2CCN(C)CC2)CC1)n1cnnn1 299787271 PPWWWEZDPDNHJO-LBPRGKRZSA-N 307.402 -0.622 0 50 DBAA O=C(NCCNC(=O)c1ccc(F)cc1)N[C@@H]1CCNC1=O 534647346 GWPQHDFBFPIPDJ-LLVKDONJSA-N 308.313 -0.257 0 50 DBAA COc1c[nH]c(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)cc1=O 534653349 MKPDNWVRPIYLCI-RYUDHWBXSA-N 307.350 -0.024 0 50 DBAA CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1C(=O)NCc1nnn(C)n1 579118078 WGKKFZCXJXNTMS-IJLUTSLNSA-N 324.385 -0.064 0 50 DBAA CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)Cc2cnnn2C)cn1 685940218 JUVMSNRXSGQGCA-QWHCGFSZSA-N 320.353 -0.463 0 50 DBAA O=C1C[C@@](C(=O)N[C@H]2C[C@H](O)[C@H](O)C2)(c2ccccc2)CN1 1363643121 VXEYCHXEJPVACQ-JFILPPLUSA-N 304.346 -0.555 0 50 DBAA CC(C)[C@H]1CN(C(=O)CCCS(N)(=O)=O)C[C@@H]1C(=O)O 1565526230 MXOBHVYQPUZBNS-ZJUUUORDSA-N 306.384 -0.130 0 50 DBAA CNC(=O)c1cc(C)[nH]c(=NC[C@]2(CO)COC[C@@H](C)N2C)n1 1875398551 VMUUYHORGHPOEU-ABAIWWIYSA-N 323.397 -0.940 0 50 DBAA CC(C)c1cc(C(=O)N[C@H]2CO[C@@H]3[C@@H](O)CO[C@H]23)nc(=N)[nH]1 1940194751 MITYRWCULJYTMX-NNYUYHANSA-N 308.338 -0.731 0 50 DBAA C[C@@H]1CN(C(=O)C2=C3CCCN=C3NN2)C[C@]2(CCNC2)O1 2325795161 LBECZQGWFWFAKC-MEBBXXQBSA-N 305.382 -0.480 0 50 DBAA COc1nn(C)cc1N=c1ncnc(N2CCC[C@H](N)C2)[nH]1 2325839957 KLJUTRUPKKJTTG-VIFPVBQESA-N 304.358 -0.293 0 50 DBAA CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC)[C@@H]1NC(=O)c1ccccc1 4530863 HBKLTLXOGQQJLE-NLRWUALESA-N 311.334 -0.476 0 50 DBAA C[C@H]1CN(Cc2nnnn2CC(=O)N2CCCO2)C[C@@H](C)O1 23580565 DFJOIVDJWURARR-PHIMTYICSA-N 310.358 -0.554 0 50 DBAA Cn1ccc(C(=O)N[C@H]2CN(S(C)(=O)=O)C[C@@H]2C2CC2)n1 91306228 YJPMLOVRLYZFLQ-PWSUYJOCSA-N 312.395 -0.180 0 50 DBAA CC(C)(C)OC(=O)N1CC[C@@H](NN)C[C@H]1OC(=O)C(=O)O 328578034 LRADDXSGZQUBNM-HTQZYQBOSA-N 303.315 -0.197 0 50 DBAA COc1ncccc1CN1CCO[C@@H](CN(C)CC(N)=O)C1 370229836 FLWCHJXBHUHHQL-ZDUSSCGKSA-N 308.382 -0.292 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCOC[C@H]1C[C@H](C)O 408242964 AOMCBVLTYPTDAY-MVWJERBFSA-N 302.396 -0.094 0 50 DBAA COc1cc(S(=O)(=O)N[C@@H]2CNC[C@H]2O)c(C)cc1C 534647323 BPQNODWVDOUSER-GHMZBOCLSA-N 300.380 -0.077 0 50 DBAA Cc1nc(CC(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)n[nH]1 665786311 MRUZMDJAJBPGMT-JTQLQIEISA-N 320.397 -0.533 0 50 DBAA O=S(=O)(C[C@@H]1COCCO1)N1CCC(C2(O)CC2)CC1 1857692004 KDYZRHWJULCNCS-LBPRGKRZSA-N 305.396 -0.032 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)CCn1ccccc1=O)C2 1875250147 BDZXGQBMJRXCJL-NEPJUHHUSA-N 305.334 -0.788 0 50 DBAA CC(C)N1C[C@H](C(=O)NS(=O)(=O)[C@H]2CCOC2)CC1=O 1875258292 IXDKUXIVBFDEHO-ZJUUUORDSA-N 304.368 -0.522 0 50 DBAA Cn1ccnc1[C@H](O)C1CCN(C(=O)C2=NNC(=O)C2)CC1 1875264301 UUBRBNDDKOCEIO-GFCCVEGCSA-N 305.338 -0.432 0 50 DBAA CN1CCN(C(=O)c2ccc(-n3cnnc3)nc2)C[C@@H](O)C1 97475131 XFOHIVOWKMFPDP-LBPRGKRZSA-N 302.338 -0.589 0 50 DBAA NC(=O)[C@H]1COCCN1C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 271456402 SCJITZZPNOUQTA-ZYHUDNBSSA-N 321.308 -0.036 0 50 DBAA O=C([C@@H]1C[C@@H](F)CN1c1nccn2cnnc12)N1CCOCC1 299740613 AOLBHYAVIOZZEA-MNOVXSKESA-N 320.328 -0.100 0 50 DBAA Cn1c(C(=O)N2CCO[C@@H](C(N)=O)C2)cc2ccccc2c1=O 377124421 FCCKJHMSWRROLV-CYBMUJFWSA-N 315.329 -0.135 0 50 DBAA O=C(CNC(=O)[C@@H]1CCc2nnnn2CC1)Nc1cccnc1 572726898 KLENLVKSWNWVFR-SNVBAGLBSA-N 315.337 -0.225 0 50 DBAA C[C@@H]1CC[C@@H](C(N)=O)[C@@H](C)N1Cc1nc(N)nc(N(C)C)n1 585116501 YSQDRFXQRHVOPJ-OPRDCNLKSA-N 307.402 -0.006 0 50 DBAA CC(C)n1ncc(=NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)[nH]1 2356163222 SOCAZRQBEAPRMQ-JTQLQIEISA-N 315.399 -0.662 0 50 DBAA CN(C)[C@H]1CCN(CC(=O)NCCSc2nnnn2C)C1 244633215 FZEYJDCDWNQADI-JTQLQIEISA-N 313.431 -0.946 0 50 DBAA CN1C[C@H](C(=O)N2CCC[C@](O)(Cn3ccnn3)C2)CC1=O 284975011 YHHORYDQVCRRAA-BXUZGUMPSA-N 307.354 -0.890 0 50 DBAA COc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H]2O)cc1OC 534637884 LOOPOCUQHJOKQK-NXEZZACHSA-N 302.352 -0.685 0 50 DBAA CC(C)(C)n1nnnc1CN1CCN(Cc2nc[nH]n2)CC1 585116170 JOIMPVMRMCMGLO-UHFFFAOYSA-N 305.390 -0.136 0 50 DBAA O=C1CC(C(=O)N[C@H]2CS(=O)(=O)Cc3ccccc32)=NN1 857726605 CGSXUJJBHXINPB-NSHDSACASA-N 307.331 -0.352 0 50 DBAA O=C1CN(CC(=O)N[C@@H]2c3ccccc3OC[C@@H]2CO)CCN1 1615618179 IOQQDRUHKAOLGT-ZBEGNZNMSA-N 319.361 -0.723 0 50 DBAA COCCN(C)C[C@@H]1CN(C(=O)c2ccc(O)nn2)C[C@@H]1CO 91526684 BDELJOQPCCBAGF-VXGBXAGGSA-N 324.381 -0.559 0 50 DBAA Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@@H](CO)C(C)C 230273586 XRPOTZRITHQYJN-NSHDSACASA-N 322.365 -0.310 0 50 DBAA CN1C[C@H]2CN(c3ncccc3S(N)(=O)=O)CCN2C1=O 364977045 VMSZYSRAVUQTDW-VIFPVBQESA-N 311.367 -0.715 0 50 DBAA CO[C@H]1C[C@H](C(=O)Nc2cnn(C)c2)N(S(C)(=O)=O)C1 365124146 NYZOPJLJGDABCS-VHSXEESVSA-N 302.356 -0.593 0 50 DBAA OCCN=c1[nH]c([C@@H]2CCOC2)cc(=NCCN2CCCC2)[nH]1 426615368 FSYJCOVCSUNBCN-CYBMUJFWSA-N 321.425 -0.264 0 50 DBAA Cn1nnnc1SCCN=c1cc([C@@H]2CCOC2)nc(N)[nH]1 426673991 GDDSSAAUOLEMCL-MRVPVSSYSA-N 322.398 -0.288 0 50 DBAA Cc1cc(C)n(CC(=O)N[C@H]2COC[C@@H]2N2CCCC2)c(=O)n1 534583458 BHQLPKRGTLGYRK-KBPBESRZSA-N 320.393 -0.160 0 50 DBAA C[C@H]1CC2(CCNCC2)CN1C(=O)C1=NN2CCCN=C2N1 643844951 KINCATSCNRRXPB-NSHDSACASA-N 304.398 -0.045 0 50 DBAA COCCn1cnnc1CNS(=O)(=O)N1CCC(C)CC1 824463935 KISPFHODYCJZDP-UHFFFAOYSA-N 317.415 -0.009 0 50 DBAA Cc1nnnn1CCC(=O)N1C[C@@H](O)[C@H](Cc2ccccn2)C1 1529110494 NXSHJTSRNRUBEU-TZMCWYRMSA-N 316.365 -0.171 0 50 DBAA CCn1cc(NC(=O)c2nc3ncccn3n2)c(C(=O)NC)n1 2808285 GJFYLQITJNZARG-UHFFFAOYSA-N 314.309 -0.047 0 50 DBAA O=C1c2ccccc2[C@]2(O)Nc3nc4nonc4nc3N[C@@]12O 4996197 WITDNUSDJYHSKF-CHWSQXEVSA-N 312.245 -0.420 0 50 DBAA CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1cc(OC)nc(OC)n1 67867279 AICNWVATUSTWCK-SCZZXKLOSA-N 323.353 -0.828 0 50 DBAA N[C@@H]1CCC[C@@H](C(=O)N2CCC[C@@H](N3CCNCC3=O)C2)C1 249117238 FSVONXIPHSZKQU-MGPQQGTHSA-N 308.426 -0.073 0 50 DBAA CC1(C)CN(C(=O)CSc2n[nH]c(O)n2)CCS1(=O)=O 330120541 JAWDRHWDOITVSB-UHFFFAOYSA-N 320.396 -0.362 0 50 DBAA CNS(=O)(=O)CCNC(=O)Cc1cccc(OCCN)c1 426479111 QOWOJCMELKOZBW-UHFFFAOYSA-N 315.395 -0.768 0 50 DBAA CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2cnn(C)c2)CCO1 681943573 YHVSRNHABGBZLI-LBPRGKRZSA-N 324.337 -0.806 0 50 DBAA Cc1cc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)ccc1F 863983280 QTDYSJQXKRGMJD-GHMZBOCLSA-N 323.367 -0.430 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)Cn1cccc1 1704343491 CQPAGDZNFLPLIC-RYUDHWBXSA-N 315.395 -0.489 0 50 DBAA O=C(c1cc(N2CCOCC2)no1)N1C[C@H]2[C@@H](C1)C2(CO)CO 1772707976 SREVHOAMRYJXQP-PHIMTYICSA-N 323.349 -0.816 0 50 DBAA CN(C)Cc1cnn2c1CN(C[C@H](O)CN1CCCC1=O)CC2 1775958184 JAOPLXBMNMXLCJ-AWEZNQCLSA-N 321.425 -0.256 0 50 DBAA N=c1nc(C2CCN(C(=O)[C@H]3CCc4ncnn4C3)CC2)[nH][nH]1 1857728055 LGQOFRGDOHVETI-JTQLQIEISA-N 316.369 -0.223 0 50 DBAA O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O 3803518 VMMKGHQPQIEGSQ-UHFFFAOYSA-N 322.150 -0.122 0 50 DBAA investigational Cc1ccccc1CN[C@H]1C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N2C1 14533991 KXQDTHCZTXCEIK-UNQGMJICSA-N 317.389 -0.067 0 50 DBAA Cn1c(=O)[nH]cc(CC(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c1=O 91626093 KAAVGDRQMHWLDN-WDEREUQCSA-N 321.333 -0.815 0 50 DBAA CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CC[C@@H](C(N)=O)C1 229749516 DHJHJGJHMJEBKJ-VXGBXAGGSA-N 304.350 -0.010 0 50 DBAA O=C1C[C@H](N2C(=O)c3ccccc3S2(=O)=O)[C@H]2CO[C@H]1O2 254396682 ZNMYEXIBTAYDLI-PLMOITTCSA-N 309.299 -0.086 0 50 DBAA O=S(=O)(N[C@H]1CCOC[C@@H]1O)c1cccc2c1OCCO2 625594119 TZOLIHDPPXGJGO-UWVGGRQHSA-N 315.347 -0.114 0 50 DBAA C[C@@H]1Cc2cc(C3=NN[C@]4(O)NC(=O)NC(=O)C4=C3)ccc2O1 670420178 VNHMMXWMSZTTIC-KWKYVRJSSA-N 314.301 -0.271 0 50 DBAA Cc1c[nH]ccc1=NCCNC(=O)Cn1ccc(O)nc1=O 827860908 PNQHSBOKKGAQHK-UHFFFAOYSA-N 303.322 -0.697 0 50 DBAA Cc1ccccc1[C@@H]1[C@@H](C(=O)NC(CO)CO)OCC(=O)N1C 1529192577 YAMFLXPKWSUKTH-CABCVRRESA-N 322.361 -0.637 0 50 DBAA CN(C)C(=O)c1cccc(N2CC[C@]3(CNC(=O)CO3)C2)n1 1775977662 LMEYPJPUWRHZTA-HNNXBMFYSA-N 304.350 -0.121 0 50 DBAA O=C(N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1)c1ccc(O)cn1 1857737903 IMWSMQOOLIKEAT-MDZLAQPJSA-N 307.350 -0.259 0 50 DBAA CCc1c(C)cc(C(=O)N[C@H]2CO[C@@H]3[C@@H](O)CO[C@H]23)c(=O)n1C 1875245686 LUXRWVSVOCPKIG-SCUASFONSA-N 322.361 -0.487 0 50 DBAA N[C@@H]1CCCCN(CC(=O)NCc2cnc3n2CCC3)C1=O 1875314984 CWOOCJWICLYLLT-GFCCVEGCSA-N 305.382 -0.215 0 50 DBAA Cc1cnc(COCC(=O)NCCN2CCCS2(=O)=O)o1 2325719441 LLZWIFGJDLLATM-UHFFFAOYSA-N 317.367 -0.349 0 50 DBAA COCCc1noc(CN2CCO[C@H](c3nnn(C)n3)C2)n1 2356158826 BDSBITQZAVTNFY-VIFPVBQESA-N 309.330 -0.645 0 50 DBAA Cc1cccc(CN[C@H]2C[C@H]3C(=O)N[C@H](CO)C(=O)N3C2)c1 14541152 RZEVPKLFVZGOSF-MJBXVCDLSA-N 303.362 -0.455 0 50 DBAA O=C(NC[C@@H]1C[C@H](F)CN1)c1cnn2cc(CCO)cnc12 82109637 OMEQOLGXDXCATB-QWRGUYRKSA-N 307.329 -0.306 0 50 DBAA Cc1ccnn1CC(=O)N1CCC2(CC1)[C@@H](OCCO)C[C@H]2O 91289454 QRUZJQQNSZHIQE-KGLIPLIRSA-N 323.393 -0.058 0 50 DBAA O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1 167006010 IJMBOKOTALXLKS-UHFFFAOYSA-N 314.309 -0.627 0 50 DBAA in-vitro NC(=O)N[C@H](CO)C(=O)NCCc1c[nH]c2ccc(F)cc12 270795140 MPEQESSXWPDFOF-GFCCVEGCSA-N 308.313 -0.005 0 50 DBAA CO[C@H]1COC[C@@H]1NC(=O)N1CCN(c2ncccn2)CC1 291049680 VJZMWQNNSYZXAQ-RYUDHWBXSA-N 307.354 -0.278 0 50 DBAA COCCn1cc(S(=O)(=O)N2C[C@@H](O)C3(CC3)C2)cn1 375983671 FGJXKJCGUXSHFS-LLVKDONJSA-N 301.368 -0.325 0 50 DBAA CC(C)[C@H](NC(N)=O)C(=O)N1CC[C@H](OC(=O)N(C)C)C1 952995261 GLYHOXMQWRZNJX-UWVGGRQHSA-N 300.359 -0.022 0 50 DBAA CCN1CCNC(=O)[C@H]1CC(=O)Nc1cnn2c1NCCC2 1506428149 XFIJANDCXCZBSY-LLVKDONJSA-N 306.370 -0.152 0 50 DBAA O=C(CN1C[C@H]2CNC[C@]2(CO)C1)NCc1ccc(C(=O)O)o1 1772806417 XXCJBDHIDKWDQN-MEBBXXQBSA-N 323.349 -0.892 0 50 DBAA CCc1nc(C)c(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)s1 65468904 HOVZTLWLEUZYDX-SECBINFHSA-N 322.390 -0.203 0 50 DBAA O[C@]1(CNCCCn2nnc3ccccc32)CNCCOC1 77298995 BUXRYHBJLPFJJF-OAHLLOKOSA-N 305.382 -0.238 0 50 DBAA C[C@@H]1CCNCC[C@H]1N[C@@H]1CC(=O)N(CCN2CCOCC2)C1 333757246 AABUMKWWLFLUHI-BZUAXINKSA-N 324.469 -0.103 0 50 DBAA COc1ccnc(N2CCN(C(=O)Cn3ccnn3)CC2)n1 426726674 ACQKQOXHRUPLSM-UHFFFAOYSA-N 303.326 -0.575 0 50 DBAA CNC(=O)C[C@@]1(O)CCCN(S(=O)(=O)c2ccco2)C1 643696413 SAWCWNNZIKRTBV-LBPRGKRZSA-N 302.352 -0.069 0 50 DBAA CCn1ncn(NC(=O)c2cn(C)nc2Br)c1=O 897835037 TXLCDTCVNOGFDJ-UHFFFAOYSA-N 315.131 -0.055 0 50 DBAA COc1cccc2c1CC[C@@]2(N)C(=O)NCCN1CCNCC1 911696529 VNCNLUDTFBXKIG-KRWDZBQOSA-N 318.421 -0.183 0 50 DBAA CN(C)C[C@@]12CNC[C@H]1CN(C(=O)c1nc3ncccn3n1)C2 1772712533 RIRLWHOFPOTEAE-XHDPSFHLSA-N 315.381 -0.653 0 50 DBAA O=C1CN(C(=O)c2ccccc2NC(=O)[C@H]2C=CCN2)CCN1 65395891 WNLFBWSMWAIZDL-CYBMUJFWSA-N 314.345 -0.275 0 50 DBAA CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1nn(C)c2c1CCCC2 67642081 PBNVPYFPDRKHOP-MFKMUULPSA-N 319.409 -0.023 0 50 DBAA CNc1ncccc1C(=O)N[C@H]1C[C@H]2C(=O)N(C)CC(=O)N2C1 67739592 HTVUYBGKEAWLPM-ONGXEEELSA-N 317.349 -0.705 0 50 DBAA CC(C)CN1CCN(CC(=O)Nc2cnn(C)c2)C[C@H](O)C1 97468575 AJIFGESWWLCODY-CQSZACIVSA-N 309.414 -0.007 0 50 DBAA NC(=O)CO[C@H]1CCOC[C@H]1NC(=O)COc1cccnc1 223365112 FKFKLQQNQDLVIJ-NEPJUHHUSA-N 309.322 -0.764 0 50 DBAA O=C(O)[C@@H]1CCCCN1C(=O)CCN1CCCS1(=O)=O 262608439 AHZDHTSXDSIRCJ-JTQLQIEISA-N 304.368 -0.122 0 50 DBAA CNS(=O)(=O)[C@H]1CCN(C(=O)CN2CCCCC2=O)C1 372732068 ZRFCMYXNRSDOBN-JTQLQIEISA-N 303.384 -0.851 0 50 DBAA O=C(NCc1nnnn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 426623114 VLXCLYUSSIRKIA-SNVBAGLBSA-N 321.362 -0.287 0 50 DBAA COC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@@H]2C(=O)NC(=O)[C@H]12 526056040 GQXJJGFZRBRIPA-RHYQMDGZSA-N 304.302 -0.230 0 50 DBAA CCN1C[C@H](NS(=O)(=O)c2cnn(C)c2C)[C@@H](OC)C1 534649417 CILMSNCJWSQVGS-QWRGUYRKSA-N 302.400 -0.274 0 50 DBAA CCn1cc(O[C@@H]2CN(S(=O)(=O)C3COC3)C[C@H]2O)cn1 625318740 QRFAUCCPMVEDKO-VXGBXAGGSA-N 317.367 -0.945 0 50 DBAA CN(C)C(=O)C[C@]1(O)CCCN(c2nccn3cnnc23)C1 643720273 ZWVHQUFYFUWMFX-CQSZACIVSA-N 304.354 -0.066 0 50 DBAA CN(C)c1ccncc1C(=O)N1CCC[C@](O)(CC(N)=O)C1 644002704 SLZNMYOPGAXVIG-HNNXBMFYSA-N 306.366 -0.010 0 50 DBAA CN1CC(=O)N2CCN(C(=O)CCC(F)(F)F)C[C@H]2C1=O 670434979 NWRIGHHVYVOBNL-QMMMGPOBSA-N 307.272 -0.160 0 50 DBAA N=c1nn[nH]n1CC(=O)NCCc1cnn(-c2ccccc2)c1 827864067 PNVIKKGAJGIVHA-UHFFFAOYSA-N 312.337 -0.370 0 50 DBAA CO[C@H]1CCN([C@H]2CCC[C@H]2NS(=O)(=O)C2COC2)C1 886079508 DDQWBZISILSUEZ-UHTWSYAYSA-N 304.412 -0.054 0 50 DBAA O=C(N[C@H]1CS(=O)(=O)C[C@@H]1O)c1ccc2c(c1)CCCO2 1565510833 MRBUCDHOHZDYJF-RYUDHWBXSA-N 311.359 -0.101 0 50 DBAA Cn1c(=O)n(C)c2cc(NC(=O)N[C@H]3CNCC[C@@H]3O)ccc21 1565515539 ROKOMGGLLAOKJF-GWCFXTLKSA-N 319.365 -0.279 0 50 DBAA CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C 368008 MBVLIPZZFPRTFB-QMMMGPOBSA-N 311.342 -0.749 0 50 DBAA N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 2384822 PQBHGSGQZSOLIR-RYUDHWBXSA-N 321.381 -0.611 0 50 DBAA endogenous,in-vitro COC(=O)C1=NN[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12 17994601 PPODHPANTJLWHP-VHSXEESVSA-N 303.274 -0.315 0 50 DBAA CCSC(SCC)[C@H](OC)[C@H](O)[C@@H](O)[C@@H](O)CO 25627165 YZLDLIZJEKWESJ-AXTSPUMRSA-N 300.442 -0.091 0 50 DBAA COCCNC(=O)N1CCN(c2cnccn2)C[C@H](C(=O)O)C1 97499552 OYQCQIPBWFVKIQ-NSHDSACASA-N 323.353 -0.345 0 50 DBAA CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC=O 257346146 SEOUOOVGJTUWCA-ZAQNNHEOSA-N 309.318 -0.053 0 50 DBAA Cn1cc(Cl)cc1C(=O)NCCOCCS(N)(=O)=O 288261588 PRWPSWUTZLKCTR-UHFFFAOYSA-N 309.775 -0.287 0 50 DBAA CCCCn1nc(C(=O)N2CCOC[C@H]2C(=O)O)ccc1=O 299740985 CPHWSTQPZWMOLS-NSHDSACASA-N 309.322 -0.031 0 50 DBAA COCCCN1CCN(S(=O)(=O)N=S(C)(C)=O)CC1 328598729 OBCXHEOOWHNIFD-UHFFFAOYSA-N 313.445 -0.387 0 50 DBAA Cn1cc(S(=O)(=O)NCCN2CCC[C@](F)(CO)C2)cn1 367865343 OLNMQQJVKYWDRM-GFCCVEGCSA-N 320.390 -0.505 0 50 DBAA CCS(=O)(=O)CCN(C)C(=O)N[C@H](C)c1nncn1C 426727492 NLNMFHPYMYKWEK-SECBINFHSA-N 303.388 -0.048 0 50 DBAA CO[C@H]1CCCCN(CC(=O)NCCc2nnc(C)n2C)C1=O 888076170 CIHBDXUEPRNANW-LBPRGKRZSA-N 323.397 -0.190 0 50 DBAA Nc1nccnc1C(=O)NC[C@@H](O)CNC(=O)c1cccs1 1376476364 JSGCTVKEVGYMSY-QMMMGPOBSA-N 321.362 -0.359 0 50 DBAA NC(=O)[C@@H]1CN(CC(=O)N2CCOCC2)C[C@H]1C(F)(F)F 299742382 HMPPXAZFYKYYPM-RKDXNWHRSA-N 309.288 -0.559 0 50 DBAA CN1CCN([C@H]2COC[C@@H]2NC(=O)c2ccncc2F)CC1 534637132 VYRMCJOEHMEYGV-KBPBESRZSA-N 308.357 -0.035 0 50 DBAA CCCN1C[C@H](NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1=O 584898400 RXIYKJJLBABWIQ-SECBINFHSA-N 310.354 -0.556 0 50 DBAA CC(C)N1C(=O)CN(C(=O)C2=NN3CCCN=C3N2)CC1(C)C 643706014 IIJKVXYSPKJIOD-UHFFFAOYSA-N 320.397 -0.177 0 50 DBAA Cc1nnc2n1C[C@@H](C(=O)N1CCOCC(F)(F)C1)N(C)C2 644465706 NRRFXYBFRSQBNU-JTQLQIEISA-N 315.324 -0.105 0 50 DBAA CO[C@@H]1CN(S(=O)(=O)c2cccn2C)C[C@H]1c1cnn[nH]1 657145283 GIXZLFALFNYIKY-GXSJLCMTSA-N 311.367 -0.054 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1C(=O)c1cc(OC)ncn1 823329978 FSUMQTGQAUBUDA-AWEZNQCLSA-N 308.338 -0.148 0 50 DBAA Cc1nnnn1CCC(=O)N1CCCN(C[C@H]2CCOC2)CC1 1529185338 LAOXNNFOWMMQJT-CQSZACIVSA-N 322.413 -0.058 0 50 DBAA CN1CCCC[C@@H](NC(=O)CN2CCCS2(=O)=O)C1=O 2325808622 MAZAAQXKSFLPNS-SNVBAGLBSA-N 303.384 -0.851 0 50 DBAA COC(=O)CN(C)C(=O)C[C@H]1C(=O)NCCN1CC(C)(C)C 13594055 IUFFLARXVMCHAA-NSHDSACASA-N 313.398 -0.146 0 50 DBAA CC1=C(C(=O)NCCc2cc(=O)[nH]c(C)n2)[C@@H](C)NC(=O)N1 67784941 GDDNZYSLYRLGKI-SSDOTTSWSA-N 305.338 -0.288 0 50 DBAA COc1ccccc1OC1CN(C(=O)[C@@H]2CNCC(=O)N2)C1 95359754 DADQJAAEUBLSOT-NSHDSACASA-N 305.334 -0.627 0 50 DBAA C[C@]1(O)CCN(C(=O)c2n[nH]c(=O)c3ccccc23)C[C@@H]1O 96131122 ZNEWTUPSWZXIIK-NHYWBVRUSA-N 303.318 -0.119 0 50 DBAA Cc1ccc(S(=O)(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3CO[C@@H]2O3)cc1 257346203 UYFKYDCFEAQDKP-NAWOPXAZSA-N 315.347 -0.881 0 50 DBAA COCCn1ccc(NC(=O)N2CCO[C@@]3(CCOC3)C2)n1 329870719 AFKUHWQYIAXJJC-AWEZNQCLSA-N 310.354 0.553 0 50 DBAA Cc1nnc(CNC(=O)N2CCN(CC(=O)NC(C)C)CC2)o1 426488408 VMBIFNGIMXMPCA-UHFFFAOYSA-N 324.385 -0.270 0 50 DBAA O=C(NCCN1CCNCC1)c1ccccc1-n1cnnc1 534636956 KHBTULYZHJRPIX-UHFFFAOYSA-N 300.366 -0.098 0 50 DBAA Cc1nc[nH]c1C(=O)N[C@@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704342787 QAMJTOCAINRZFH-VHSXEESVSA-N 316.383 -0.646 0 50 DBAA N[C@H]1CC[C@@H](n2cc(C(=O)NC[C@@H]3CNCCOC3)nn2)CC1 244788023 QHXZCBBOGOELIX-RWMBFGLXSA-N 322.413 -0.314 0 50 DBAA O=C(O)[C@@H](O)CNS(=O)(=O)c1cccnc1C(F)(F)F 287143449 HRYRCXJRCZAHFS-YFKPBYRVSA-N 314.241 -0.176 0 50 DBAA COCCNC(=O)N1C[C@@H](c2cn(C)nn2)[C@@H](CC(=O)O)C1 299776824 HIMVFBUKAGLYQL-VHSXEESVSA-N 311.342 -0.339 0 50 DBAA Cn1nnc2cc(C(=O)N3CCC[C@](O)(C(N)=O)C3)ccc21 408057159 QFVMUVBCVQNIAT-CQSZACIVSA-N 303.322 -0.579 0 50 DBAA O=C(CCN1CCCC1=O)N[C@H]1COC[C@@H]1N1CCOCC1 534576705 VVASKGFZIYTSDH-STQMWFEESA-N 311.382 -0.785 0 50 DBAA CN(C)C(=O)[C@@H]1CC(=O)N(C2CN(c3ncc(F)cn3)C2)C1 685940703 FXNXVNSSFAKTIX-SECBINFHSA-N 307.329 -0.259 0 50 DBAA CN1CCC(CNS(=O)(=O)N2CCCC2)(N(C)C)CC1 823653499 CDKQRPXRQZPZCJ-UHFFFAOYSA-N 304.460 -0.057 0 50 DBAA O=C(Cn1cccn1)N[C@@H]1CCN(C(=O)CCc2ncc[nH]2)C1 939422603 MIILDCJGYDUYGQ-GFCCVEGCSA-N 316.365 -0.044 0 50 DBAA CNS(=O)(=O)CCNC(=O)/C=C/c1cc(CO)cs1 952975657 GAGIUMMNLDXJIS-NSCUHMNNSA-N 304.393 -0.081 0 50 DBAA Nc1ncc2c(n1)[C@]1(CCCN(C(=O)Cn3cnnn3)C1)CC2 1704301011 FZOSSGMAQWLJRH-CQSZACIVSA-N 314.353 -0.448 0 50 DBAA CN(C)C(=O)CN1CCCN(C[C@H]2CCC(=O)N(C)C2)CC1 1775984326 OKJGZSPEALXORV-AWEZNQCLSA-N 310.442 -0.049 0 50 DBAA C=CC(=O)NCCC(=O)N1CC[C@@H]2[C@H](C1)NC(=O)N2CCOC 1875369386 LDBHBZQBUUGVEU-NWDGAFQWSA-N 324.381 -0.680 0 50 DBAA COc1nc(C(=O)N2C[C@H](O)[C@H](Cc3cc(C)[nH]n3)C2)nn1C 2100556843 JWILJLADQFMLKM-KOLCDFICSA-N 320.353 -0.469 0 50 DBAA NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cn[nH]n2)CC1 72156327 PIKUJXGNOAHKHE-UHFFFAOYSA-N 306.370 -0.249 0 50 DBAA COc1cccn(CC(=O)N2CCCN(C(C)=O)CC2)c1=O 95526933 BDVRQAZSKZRRCN-UHFFFAOYSA-N 307.350 -0.062 0 50 DBAA CC(=O)N[C@@H]1[C@H](Oc2cccc(C)c2)O[C@H](CO)[C@@H](O)[C@@H]1O 245255616 JFICXQDPVXZJIH-XLWJZTARSA-N 311.334 -0.682 0 50 DBAA CS(=O)(=O)c1nccn1C[C@@H]1CCN(S(C)(=O)=O)C1 408146226 NLJDYRJNSMSBSO-VIFPVBQESA-N 307.397 -0.432 0 50 DBAA CCC(CC)(C(=O)O)C(=O)N[C@H]1CS(=O)(=O)C[C@H]1OC 663127508 MKWIIUWJDMTOQL-DTWKUNHWSA-N 307.368 -0.194 0 50 DBAA COC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O 670450092 NLLLSKURQVLOAX-NWDGAFQWSA-N 306.318 -0.129 0 50 DBAA Cn1c(=O)ccn(CC(=O)N2CCOC[C@]2(C)C2CC2)c1=O 890581689 NSPXTLZFCJZUJD-OAHLLOKOSA-N 307.350 -0.426 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)Cc1cc(C)[nH]n1)C2 952848219 IJZPDRORCGPLRH-ABAIWWIYSA-N 306.366 -0.128 0 50 DBAA C[C@@]1(O)CCOC2(CCN(CCS(C)(=O)=O)CC2)[C@H]1O 1704338883 JBPGJCVRSQSNLQ-NWDGAFQWSA-N 307.412 -0.602 0 50 DBAA C[C@@]1(O)CCOC2(CCN(C(=O)c3cc(N)n[nH]3)CC2)[C@H]1O 1704342629 ATOJZESJALQLBL-QWHCGFSZSA-N 310.354 -0.501 0 50 DBAA COCC[C@]1(O)CCN(C(=O)CN2C(=O)CNC2=O)C[C@H]1C 91426001 STGZJEIILRCTCR-QMTHXVAHSA-N 313.354 -0.826 0 50 DBAA Cc1nn(C)c2nc(N[C@@H]3CS(=O)(=O)C[C@H]3O)sc12 95528939 CAHATESWPRDNMV-RNFRBKRXSA-N 302.381 -0.092 0 50 DBAA CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCO[C@@H](CC(=O)O)C1 227558160 SZBVVPSPTWBOBB-UWVGGRQHSA-N 320.367 -0.888 0 50 DBAA Cc1nc(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)cn1C 253394450 IBFKPNOPMFTUKP-NEPJUHHUSA-N 314.411 -0.178 0 50 DBAA CC[C@H](C(N)=O)N1CCC(N2CCS(=O)(=O)CC2)CC1 408150331 VBAIMAHEXXZHBX-GFCCVEGCSA-N 303.428 -0.555 0 50 DBAA CC[C@H](CS(=O)(=O)Nc1ccnc(S(N)(=O)=O)c1)OC 585129412 IUIOWZMGJMFNAO-SECBINFHSA-N 323.396 -0.104 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)NCCS(C)(=O)=O)cc1 670466797 XECWCJNPZHYCHB-UHFFFAOYSA-N 320.392 -0.631 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cc(C)[nH]n3)C2)C1 685943308 YJNXQOZYLNKIIF-SECBINFHSA-N 305.338 -0.863 0 50 DBAA Cc1cc(=O)n(CCN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c(O)n1 1857669038 NAUVGOLLOHUZTM-XHDPSFHLSA-N 323.349 -0.320 0 50 DBAA CN1CCn2nc(C(=O)NCc3nnc4n3CCC4)cc2C1=O 1857677550 HOPURQFLSJEOKR-UHFFFAOYSA-N 315.337 -0.564 0 50 DBAA Cn1nc(C(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1C(F)(F)F 1940195558 XEUYAEPZTLTXEN-MVHNUAHISA-N 321.255 -0.304 0 50 DBAA CN(CC(=O)N=c1ccn(C)[nH]1)[C@@H]1C[C@@H]2CNC(=O)C[C@@H]2C1 2356136114 HFYHLLQQIYADHS-TUAOUCFPSA-N 305.382 -0.373 0 50 DBAA O=C(NC1CC1)c1cc2n(n1)CCN(C(=O)[C@@H]1C=CCN1)C2 65395934 CMCNOEIWYJAQHH-LBPRGKRZSA-N 301.350 -0.355 0 50 DBAA Cn1c(=O)n(C)c2cc(CNC(=O)C[C@H]3COCCN3)ccc21 72151094 CWDWDWBGLNPALP-LBPRGKRZSA-N 318.377 -0.128 0 50 DBAA Cc1ccc(NCCCNC(=O)C[C@@H]2NC(=O)NC2=O)nc1 216154175 HQOCZALDUMZZQO-JTQLQIEISA-N 305.338 -0.094 0 50 DBAA Cc1ccc(C(=O)N[C@@H]2CCN(CC(=O)N(C)C)C[C@H]2O)n1C 299783463 YPSCLNSMSIWGBA-TZMCWYRMSA-N 322.409 -0.413 0 50 DBAA O=C(NC[C@H](n1cncn1)C(F)(F)F)[C@]1(O)CCCNC1 638885710 RYEYTMKCFJBWCJ-WPRPVWTQSA-N 307.276 -0.388 0 50 DBAA CS(=O)(=O)N1CC(CS(=O)(=O)N2CC[C@@H](C3CC3)C2)C1 907078976 KNIDLWTVDCOTKF-GFCCVEGCSA-N 322.452 -0.061 0 50 DBAA Cc1ncc(C(=O)N2CC[C@@](C)(NC(=O)CC(N)=O)C2)n1C 1299519018 IUXPCRXHBUHHKF-CQSZACIVSA-N 307.354 -0.675 0 50 DBAA Cn1nccc1-n1nc(CC(N)=O)nc1-c1cnc2cccnn12 1857680639 RGMBAYJYJORXQP-UHFFFAOYSA-N 323.320 -0.262 0 50 DBAA CC(=O)N1CCc2c(nc(N(C)C)nc2N2CC[C@@H](N)C2)C1 71764573 YEAWKWWEFQJYNV-LLVKDONJSA-N 304.398 -0.015 0 50 DBAA CCn1nc(C(=O)N2CCNC[C@@H]2C(=O)NC2CC2)cc1C 72119488 CQEJVICAXBMSKP-CYBMUJFWSA-N 305.382 -0.096 0 50 DBAA C[C@@]1(O)CCN(C(=O)c2ccccc2-c2nnn[nH]2)C[C@@H]1O 97463488 LINYMPHAXYVJGL-SMDDNHRTSA-N 303.322 -0.176 0 50 DBAA C[C@]1(O)CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@@H]1O 97757861 FPZUFIOQULHXPC-ZFWWWQNUSA-N 317.349 -0.451 0 50 DBAA CCOc1cc(N2CCO[C@@H](CN(C)CC(N)=O)C2)ncn1 275513395 CQHXRAGKTMLVGW-NSHDSACASA-N 309.370 -0.502 0 50 DBAA CO[C@H]1C[C@@H](C(=O)N2CCN(c3cnn(C)c3)CC2)N(C)C1 408043610 XLXOIFXXALTIRI-KBPBESRZSA-N 307.398 -0.212 0 50 DBAA CS(=O)(=O)NCC(=O)N1CCC[C@@H](CN2CCCC2)C1 584885994 YJBNZOIUPQHKEH-LBPRGKRZSA-N 303.428 -0.130 0 50 DBAA CCS(=O)(=O)N1CCN(Cc2cnc(OC)nc2)CC1 824851779 GDEILQZZSAHPRT-UHFFFAOYSA-N 300.384 -0.048 0 50 DBAA CCn1[nH]c(C)nc1=NC(=O)CN1CCCC[C@H](OC)C1=O 886077592 AHMZLHQKUYRFNE-NSHDSACASA-N 309.370 -0.006 0 50 DBAA O=C1CN(C(=O)Cn2cnc3c(F)cccc3c2=O)CCN1 919419830 MOQFSUUZXYGUPC-UHFFFAOYSA-N 304.281 -0.506 0 50 DBAA CCS(=O)(=O)CCNC(=O)CSc1nnc(N)s1 1506402251 PTTVGJGHBKTZFX-UHFFFAOYSA-N 310.426 -0.237 0 50 DBAA C[C@H]1CN(CCCNS(=O)(=O)c2cnn(C)n2)CCCO1 1616034981 YQZJIIYXPBBBRO-NSHDSACASA-N 317.415 -0.406 0 50 DBAA CN1CCN2CCN(C(=O)Cc3ccc(O)cc3)C[C@@H]2C1=O 65529106 YDGILPLQQKOGRO-CQSZACIVSA-N 303.362 -0.081 0 50 DBAA CCc1nccn1CC(=O)N1CCNC[C@@H]1C(=O)N1CCCC1 72163040 MHWKLIUDFBESNA-CYBMUJFWSA-N 319.409 -0.132 0 50 DBAA Cc1n[nH]nc1C(=O)N1CCN(C2CCOCC2)C[C@@H](O)C1 97155717 UJTHYYRRFHIRMO-GFCCVEGCSA-N 309.370 -0.589 0 50 DBAA CC(=O)N[C@H](C)C(=O)N1CCCN(Cc2noc(C)n2)CC1 110947088 FQEZVUUQVMOAQW-SNVBAGLBSA-N 309.370 -0.063 0 50 DBAA CN1CCC[C@H](C(=O)N2CCN(c3cc(=O)[nH]c(N)n3)CC2)C1 219738283 VXTXMDKUMSKEEK-NSHDSACASA-N 320.397 -0.658 0 50 DBAA C[C@@H](C(=O)Nc1cncnc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 274345323 QRHGVSVEJQDJBT-VSYPEIIYSA-N 316.317 -0.034 0 50 DBAA CC(C)[C@@H](C(=O)O)N1CC[C@@H](NC(=O)c2cn(C)cn2)C1=O 343989047 PHKAFOCLQZWXFQ-KOLCDFICSA-N 308.338 -0.140 0 50 DBAA Cc1nc(S(=O)(=O)N[C@H](C(=O)O)c2ccnn2C)cn1C 402512340 HBNCBOBWTNOQNO-JTQLQIEISA-N 313.339 -0.434 0 50 DBAA CN1CC[C@H](O)[C@H](C(=O)NC2CCN(c3cnccn3)CC2)C1 2100477931 KTIKAMXCYLOBGU-KGLIPLIRSA-N 319.409 -0.126 0 50 DBAA Cc1cc(CN(C)C(=O)C(=O)N2[C@H]3CC[C@H]2C(=O)NC3)on1 2325789051 BONFDBICAKMMHE-ONGXEEELSA-N 306.322 -0.569 0 50 DBAA O=C(O)C1(CNS(=O)(=O)N2Cc3ccccc3C2)COC1 2325792249 PQRIZXZGKAPSBD-UHFFFAOYSA-N 312.347 -0.062 0 50 DBAA Cc1ccc(C)c(CN2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)c1 14733213 GAILBNPUQWZTLC-HUUCEWRRSA-N 317.389 -0.193 0 50 DBAA C[C@H]1CN(C(=O)CN2CCC3(CC2)[C@@H](O)C[C@H]3O)C[C@@H](C)O1 91535243 AKPNEQCJLAVNEH-KPWCQOOUSA-N 312.410 -0.170 0 50 DBAA Cc1ccc([C@H]2CN(C(=O)CNS(C)(=O)=O)C[C@@H]2N)o1 91536205 NPBXPOBLSOBIOX-UWVGGRQHSA-N 301.368 -0.610 0 50 DBAA Cc1onc(C(=O)N[C@H]2C[C@H](c3nnc(CO)n3C)C2)c1CO 244882475 XSLYPOFQMOPIRV-KYZUINATSA-N 321.337 -0.228 0 50 DBAA CCN1CCN(C(=O)CN2CCCC[C@@H](O)C2=O)[C@@H](C)C1=O 606444817 HCOLATLRMYYCHG-NWDGAFQWSA-N 311.382 -0.561 0 50 DBAA CCNc1ccnc(N2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)n1 1506406757 GOLCOMAKBVISDX-JTQLQIEISA-N 304.354 -0.602 0 50 DBAA CS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CNC(=O)O2)cc1 1615557181 LAXHIGUKGHRZGI-NSHDSACASA-N 312.347 -0.143 0 50 DBAA CN1CCC[C@H]1C(=O)N1CCN(c2cc(=O)n(C)c(O)n2)CC1 1776006152 NNPMBXYQPMQYPU-NSHDSACASA-N 321.381 -0.771 0 50 DBAA CNC(=O)Cn1cnc(NC(=O)c2cnc3ccnn3c2C)n1 2325820078 ZRBARUTWVFKMSQ-UHFFFAOYSA-N 314.309 -0.372 0 50 DBAA CN1CCN(Cc2noc([C@@H]3CCCN(CC(N)=O)C3)n2)CC1 95504839 YPIDRAWVHHPSCE-GFCCVEGCSA-N 322.413 -0.518 0 50 DBAA O=C(CN1CCOCC1)NCc1nnnn1-c1ccccc1 220287195 MMVIPLKDEXXTBE-UHFFFAOYSA-N 302.338 -0.389 0 50 DBAA Cc1n[nH]cc1CNC(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1 299232868 SEBOJKLJZJWZJJ-LLVKDONJSA-N 315.399 -0.059 0 50 DBAA CN(CCN1C(=O)CCC1=O)[C@@H]1CCN(S(C)(=O)=O)C1 328685537 XNKJCFOBMVEJJA-SNVBAGLBSA-N 303.384 -0.899 0 50 DBAA CN(C)C(=O)CN1CC[C@@H](Nc2ncnc3[nH]ccc23)[C@H](O)C1 426497407 VFTOKSOOKVIWJZ-VXGBXAGGSA-N 318.381 -0.107 0 50 DBAA CNC(=O)c1cccnc1N1CCN(CCn2cncn2)CC1 1529126959 UVEFETYNSSLZFC-UHFFFAOYSA-N 315.381 -0.145 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccccn1 1704358279 ICJWSBYZGDIEJR-CMPLNLGQSA-N 313.379 -0.282 0 50 DBAA NC[C@@H]1CN(C(=O)CNC(=O)c2ncccc2O)CCCO1 1875266475 KFLPQJPHGYSTLG-SNVBAGLBSA-N 308.338 -0.907 0 50 DBAA NC1CC2(C1)[C@@H]1CCCN1CCN2C[C@@H](O)CN1CCCC1=O 1875274094 GUPYHFNUILLVDG-GWUWNPHMSA-N 322.453 -0.390 0 50 DBAA O=C(N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccccc1-n1cnnc1 2356163428 BZMISRCPDIVNFD-IGHBBLSQSA-N 316.317 -0.476 0 50 DBAA [O-][N+]1=C2CCc3nonc3[C@]2(O)[C@@H]2CCC[C@@]21N1CCOCC1 19326349 HMPOXIXECQTLTG-UGFHNGPFSA-N 320.349 -0.003 0 50 DBAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1n[nH]c2c1CCCC2 67541761 MZUUSDJXONEPOS-LLVKDONJSA-N 320.349 -0.208 0 50 DBAA Cn1nnnc1SCCNC(=O)[C@H]1NCCc2[nH]cnc21 72426296 ITONGDNZGSNPDK-VIFPVBQESA-N 308.371 -0.972 0 50 DBAA CCc1nccn1CC(=O)N1C[C@H](N)C[C@H]1C(=O)NC(C)C 77286406 RPPUDRKOZITAFF-NEPJUHHUSA-N 307.398 -0.102 0 50 DBAA NC(=O)CN1CCC[C@@H](c2nc(CN3CCOCC3)no2)C1 96148337 JOKVMOIZNKAWIB-LLVKDONJSA-N 309.370 -0.434 0 50 DBAA CCOC[C@@H](O)CN1CCC([C@@H](O)C(=O)NC2CC2)CC1 299747777 DZXBVWTVRTVJLV-UONOGXRCSA-N 300.399 -0.265 0 50 DBAA COc1ccc(S(=O)(=O)N[C@H]2COC[C@@H]2O)cc1OC 323474821 KMKKRHUHZZKQNK-UWVGGRQHSA-N 303.336 -0.258 0 50 DBAA CCC[C@@H]1C(=O)NCCN1C[C@@H](O)CC1(O)CCOCC1 630046684 XBIHKJBKEUBOFW-QWHCGFSZSA-N 300.399 -0.121 0 50 DBAA CN1CCC[C@H]1C(=O)N1CCC(N2CCN(CCO)CC2)CC1 952860287 KZWHQYMPCWIUGM-INIZCTEOSA-N 324.469 -0.319 0 50 DBAA CN(CC(=O)N1CCN2C(=O)CNC(=O)[C@H]2C1)C1CCCC1 65382891 QNOHIIYZWPLEJS-GFCCVEGCSA-N 308.382 -0.970 0 50 DBAA Cc1n[nH]c(C)c1S(=O)(=O)N1CCOC[C@H]1CC(=O)O 129473042 LMLUSZVOEFRHFS-SECBINFHSA-N 303.340 -0.109 0 50 DBAA Cc1ncsc1C(=O)N1Cc2nnc(O)n2C[C@@H]1C(=O)O 333625110 UXIJDOKZVYLZPR-ZCFIWIBFSA-N 309.307 -0.142 0 50 DBAA CCN1CCO[C@@H](CN2CCN(C(=O)c3ccnnc3)CC2)C1 363159195 LIKJMDAPRJXLIA-OAHLLOKOSA-N 319.409 -0.045 0 50 DBAA Cc1nc(CCNC(=O)Cc2nc(O)n[nH]2)nc2c1CCC2 426574825 UMZZKDGLMNCNPS-UHFFFAOYSA-N 302.338 -0.001 0 50 DBAA CCCn1ccnc1CNS(=O)(=O)N1CCN(C)CC1 534667304 OKBIDTOIFOSAKH-UHFFFAOYSA-N 301.416 -0.125 0 50 DBAA COCC1(O)CCN(S(=O)(=O)C[C@H]2CN(C)CCO2)CC1 632150611 IRTFZGYQDVVLKM-GFCCVEGCSA-N 322.427 -0.880 0 50 DBAA C[C@H]1CN2C[C@H](NS(=O)(=O)c3cnn(C)c3)C[C@H]2CO1 1857710288 PCKAFJOWEGLPND-AXFHLTTASA-N 300.384 -0.440 0 50 DBAA C[C@@H]1CN(c2ncnc(=N[C@@H]3CCCNC3)[nH]2)C[C@H](CCO)O1 2325796359 KXRASZSDYXMVID-UPJWGTAASA-N 322.413 -0.567 0 50 DBAA COC(=O)c1coc(CN2CCO[C@H](c3nnn(C)n3)C2)n1 2356136155 IOKQWPFFNCUCNB-VIFPVBQESA-N 308.298 -0.442 0 50 DBAA C[C@H]1C(=O)N(C2CC2)Cc2nnc(CN(C)S(C)(=O)=O)n21 2356141217 YJOBLWZCZNHZPE-QMMMGPOBSA-N 313.383 -0.265 0 50 DBAA CC(C)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 334536 RPSSXCYHQFXDEE-UHFFFAOYSA-N 307.354 -0.084 0 50 DBAA Cc1cc(=O)cc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)[nH]1 219430113 PBYDFXSBXLCZJR-ZYHUDNBSSA-N 310.306 -0.328 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCCc1nc2c(s1)CCC2 252478207 AFLNMEMKOKBUOJ-UHFFFAOYSA-N 308.363 -0.158 0 50 DBAA O=C(Cn1nc2ccccn2c1=O)N[C@]1(C(=O)O)CCSC1 261848063 DDRVRIYBPRMSCR-CYBMUJFWSA-N 322.346 -0.428 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(Cc2cnn3ccccc23)CCO1 275550435 FXVGZJGPRSLVKY-CQSZACIVSA-N 317.393 -0.048 0 50 DBAA Cc1ccccc1CNC(=O)CN1CCC[C@](O)(C(N)=O)C1 286326556 WGCBFSADCICLLI-MRXNPFEDSA-N 305.378 -0.077 0 50 DBAA CCCn1ncnc1[C@H](C)NC(=O)NCCNS(C)(=O)=O 534659740 PEOFRVPQBJBVMD-VIFPVBQESA-N 318.403 -0.403 0 50 DBAA CCC[C@@H]1C(=O)NCCN1C[C@H](O)CC1(O)CCOCC1 630046681 XBIHKJBKEUBOFW-CHWSQXEVSA-N 300.399 -0.121 0 50 DBAA CN(C)CCN1CCN(c2nc(=N)[nH]c3c2CCCC3)CC1=O 651382509 MRUCVJNSOWWYTI-UHFFFAOYSA-N 318.425 -0.022 0 50 DBAA CS(=O)(=O)Cc1cc(-c2nc(N3CCNCC3)no2)no1 1875405685 MDEZARVOUFVPTR-UHFFFAOYSA-N 313.339 -0.321 0 50 DBAA CN1CCCN(C(=O)C2(n3cccn3)CCNCC2)CC1=O 2325760469 MWTXTYBJLDNZOG-UHFFFAOYSA-N 305.382 -0.348 0 50 DBAA O[C@]1(CN2CCN(CCc3ccccn3)CC2)CNCCOC1 77488238 DRIPUGIVCLQEMJ-KRWDZBQOSA-N 320.437 -0.407 0 50 DBAA Cc1cc(C)nc(N2C[C@H]3CN(CCO)C[C@@]3(C(=O)O)C2)n1 96140226 FXYQWDAOIROYDQ-IUODEOHRSA-N 306.366 -0.091 0 50 DBAA Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1CCN(C)C(=O)C1 192659649 PRAYMYITRKCUEW-SNVBAGLBSA-N 300.384 -0.064 0 50 DBAA O=S(=O)(CCN1CCCC1)N1CCOC[C@@]12CCOC2 195481895 RTHJSISTWQRGCY-ZDUSSCGKSA-N 304.412 -0.097 0 50 DBAA CCS(=O)(=O)CC(=O)N[C@H](c1cnn(C)c1)[C@H]1C[C@@H](O)C1 219963518 PUYXDJWTCJLWBD-GAFUQQFSSA-N 315.395 -0.217 0 50 DBAA CCCS(=O)(=O)CC(=O)N1CCO[C@@H]2CCN(C)C[C@H]21 408042107 PZYLBOOUDYXTSU-VXGBXAGGSA-N 304.412 -0.257 0 50 DBAA Cn1cc(O[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]2O)cn1 625315205 UQCJCCNSWVPZHY-CHWSQXEVSA-N 324.362 -0.372 0 50 DBAA CCCc1ncncc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1OC 670453645 LLFIXLQVZFGYKL-VXGBXAGGSA-N 313.379 -0.029 0 50 DBAA COCC(=O)N1[C@@H](C)CN(C(=O)[C@@](C)(OC)C(=O)O)C[C@H]1C 1615555484 OICFYFUJBYILNK-ISTVAULSSA-N 316.354 -0.430 0 50 DBAA COc1ccc(C(=O)N2CC[C@H](CO)[C@H](O)C2)c(OCCN)c1 1857719051 BOAFKUGPMNINSG-BXUZGUMPSA-N 324.377 -0.152 0 50 DBAA CC(C)N1C[C@H](C(=O)NS(=O)(=O)[C@@H]2CCOC2)CC1=O 1875258289 IXDKUXIVBFDEHO-NXEZZACHSA-N 304.368 -0.522 0 50 DBAA O=C(CN1CCCNC1=O)N[C@@H]1C[C@H](Cn2cccn2)C[C@H]1O 1875403598 WKQIHDFFUBKCCZ-YNEHKIRRSA-N 321.381 -0.446 0 50 DBAA COc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 17288284 QFGKCCNEHWKCTD-UHTZMRCNSA-N 316.701 -0.900 0 50 DBAA in-vitro COC(=O)[C@@H]1C[C@@H](NC(=O)c2nnc3n2CCCC3)CN1C 65382967 ZSEYNONIUSFZFD-ZJUUUORDSA-N 307.354 -0.410 0 50 DBAA O=C(C1CC1)N1CCCN(C[C@H](O)CN2CCOCC2)CC1 121416454 YDKHMFOYTVAJKY-HNNXBMFYSA-N 311.426 -0.376 0 50 DBAA O=C(c1ccc(Cn2cnnn2)cc1)N1CC[C@@H](CO)[C@@H](O)C1 215125107 JVQYBBUECXVENO-KBPBESRZSA-N 317.349 -0.463 0 50 DBAA C[C@H]1CN(C(=O)CN2CCN(c3nc[nH]n3)CC2)C[C@@H](C)O1 244794511 QOFGOUYMIBEQEY-TXEJJXNPSA-N 308.386 -0.438 0 50 DBAA CCn1cnc2c(c1=O)CCN(CCS(=O)(=O)N(C)C)C2 285146902 BCXJOAITYPZMPF-UHFFFAOYSA-N 314.411 -0.487 0 50 DBAA CCc1noc(COC2CN(C(=O)[C@@H]3CC(=O)N(C)C3)C2)n1 644220485 MEISGSRJLJBSSI-SECBINFHSA-N 308.338 -0.162 0 50 DBAA Cc1nn2ncccc2c1C(=O)N1C[C@H]2CNC[C@@]2(CO)C1 1772706178 PBVIBTCTKGSHKF-ABAIWWIYSA-N 301.350 -0.308 0 50 DBAA COCCn1nnc([C@H]2CN(C(=O)c3cc(C)on3)CCO2)n1 1857726537 WJIPVKOBGMDTHG-LLVKDONJSA-N 322.325 -0.170 0 50 DBAA COC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1cnc3cccnn13)C2 2356151137 UGKWCGXPSISODT-BONVTDFDSA-N 316.317 -0.009 0 50 DBAA CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 4293810 SKOZFDIGKDPQBO-CAEXGNQWSA-N 311.334 -0.853 0 50 DBAA biogenic,in-vitro CN(CCO)C[C@@H]1CN(C(=O)Cc2ccc(O)cc2)C[C@@H]1CO 91452686 BLQNKFYSTKBURC-HUUCEWRRSA-N 322.405 -0.074 0 50 DBAA O=C(O)[C@H]1CN(Cc2cn[nH]n2)CCN(Cc2cnc[nH]2)C1 97334253 MTYBMYYFKRIWFZ-SNVBAGLBSA-N 305.342 -0.454 0 50 DBAA Cn1cc(S(=O)(=O)N2CCN(C3CCOCC3)CC2)cn1 175463706 CEVMSPPZRONWPM-UHFFFAOYSA-N 314.411 -0.095 0 50 DBAA NC(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1ccc(CO)cc1 220688997 DNKXQEMWPRHKGI-OLZOCXBDSA-N 308.334 -0.432 0 50 DBAA NC(=O)c1cccnc1N1CCN(C(=O)[C@@H]2CCCN2)CC1 237943996 QQIDIXRJZMROCG-LBPRGKRZSA-N 303.366 -0.419 0 50 DBAA COCCn1c(CN2CCN(C)C(=O)C2)nnc1[C@H]1C[C@@H](N)C1 253378425 FDLANJDTBXSBBH-TXEJJXNPSA-N 322.413 -0.597 0 50 DBAA COCCNC(=O)N1CCN(c2cncc3ncnn23)CC1 276019804 QPHLMEDRGDGDMS-UHFFFAOYSA-N 305.342 -0.398 0 50 DBAA CCn1nncc1C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 293505874 PEMHBPQTKUWAQW-VIFPVBQESA-N 301.372 -0.596 0 50 DBAA O=S(=O)(NC[C@H](N1CCOCC1)C(F)(F)F)C1COC1 329074401 PFEURYDBDSIPOW-VIFPVBQESA-N 318.317 -0.432 0 50 DBAA CC(=O)NCCNC(=O)N(CC1CC1)C[C@H]1CN(C)CCO1 347984301 GVEVBFZTXZCDHU-CQSZACIVSA-N 312.414 -0.125 0 50 DBAA Cn1nc2n(c1=O)CCN(C(=O)[C@@H](O)CCc1ccccc1)C2 362431418 IJWOVRQAFUSJNG-ZDUSSCGKSA-N 316.361 -0.082 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)COCC3CC3)C2)C1 685942909 SUFQUFKCUXCTCN-NSHDSACASA-N 309.366 -0.782 0 50 DBAA CC[C@@H](C)c1ccc(S(=O)(=O)NC(C(N)=O)C(N)=O)cc1 888095964 LEBOCRQUEUCCEC-MRVPVSSYSA-N 313.379 -0.182 0 50 DBAA Cc1nc[nH]c1C(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529145928 QEYWDFNAEASBNS-VHSXEESVSA-N 316.383 -0.958 0 50 DBAA Cn1cc(C(=O)N2C[C@@H](O)[C@H](Cc3cnccn3)C2)ccc1=O 1704352407 XHDQGTLFOZMVEG-TZMCWYRMSA-N 314.345 -0.149 0 50 DBAA CN(Cc1cnc[nH]1)c1ncnc2c1ncn2C(CO)CO 1875268970 AWDILSQEZKXDTI-UHFFFAOYSA-N 303.326 -0.289 0 50 DBAA CC(C)CN1CCn2nc(CNC(=O)[C@@H]3CNCCO3)cc2C1 82138856 UWXXMHPYWZDESX-HNNXBMFYSA-N 321.425 -0.041 0 50 DBAA COc1cc(S(=O)(=O)N[C@@H]2CC(=O)N(C)C2=O)ccc1F 225830327 MVPQBRSVGMRQIC-SECBINFHSA-N 316.310 -0.130 0 50 DBAA CC(C)C[C@H](NC(=O)CCNS(C)(=O)=O)c1ncnn1C 244774203 PPMYQNOCCYGLFG-JTQLQIEISA-N 317.415 -0.042 0 50 DBAA CN1CCN(C(=O)CCN2CCC[C@H](N3CCOCC3)C2)CC1 408523574 LJKUGKZXICYUPN-INIZCTEOSA-N 324.469 -0.053 0 50 DBAA CN(C)C[C@@H](O)CNS(=O)(=O)N(C)Cc1ccccc1 534640833 KMJMZCLHVWYQTH-ZDUSSCGKSA-N 301.412 -0.125 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CCS(C)(=O)=O)C[C@H]2O)on1 1704325831 TTZBPYJXCOUCGZ-ZYHUDNBSSA-N 316.379 -0.220 0 50 DBAA O=C(Nc1ccc(Cl)nc1)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1 67515528 HBZOZWIWFYRECE-IUCAKERBSA-N 323.740 -0.044 0 50 DBAA Cc1[nH]cnc1CN1CCN(CCC(=O)N(C)C)C[C@H](O)C1 97632071 NIRWZBQWPBPSTJ-ZDUSSCGKSA-N 309.414 -0.325 0 50 DBAA O=C(NCCNCCO)c1c(O)c2cccc3c2n(c1=O)CC3 100621206 PJPGFNUINKXXLA-UHFFFAOYSA-N 317.345 -0.425 0 50 DBAA biogenic CN1CCN(CC(=O)N2CCOCC2)C[C@@]12CCNC(=O)CC2 107700291 DIYZEJRSCWFCBI-MRXNPFEDSA-N 324.425 -0.869 0 50 DBAA COCCN1CCN(C(=O)c2ccc3[nH]nnc3c2)CC1=O 120549333 UJARGDNFDUQDQB-UHFFFAOYSA-N 303.322 -0.111 0 50 DBAA C[C@@H]1CNCCN1S(=O)(=O)c1ccc2c(c1)C(=O)NCC2 193353542 DZBGNPWBQAMKRE-SNVBAGLBSA-N 309.391 -0.045 0 50 DBAA CN(C)CC(=O)N[C@@H]1COCC[C@H]1Oc1ccc(C(N)=O)cc1 220490326 MLWNMPUJZHVRPH-ZIAGYGMSSA-N 321.377 0.000 0 50 DBAA CCN1CC[C@@H]2[C@H](C1)OCCN2C(=O)[C@@H](C)S(C)(=O)=O 253416402 REKONRYUGMSTPP-UTUOFQBUSA-N 304.412 -0.259 0 50 DBAA Cc1nnc2n1C[C@H](C(=O)N1CC(=O)N(C3CC3)C1)N(C)C2 644453204 YOAHFVNRTQBYDY-LLVKDONJSA-N 304.354 -0.809 0 50 DBAA Cn1c(C(=O)N[C@@H]2CCc3c[nH]nc3C2)cc(=O)n(C)c1=O 670446595 HRCQSOZSPROSPF-SECBINFHSA-N 303.322 -0.906 0 50 DBAA Cc1nnc(N2CCN([C@@]3(C(N)=O)CCOC3)CC2)nc1C 886095387 URSSPXNDUZODPV-AWEZNQCLSA-N 306.370 -0.745 0 50 DBAA Cc1cc(=O)c(C(=O)N[C@H]2CCOC[C@@H]2OCC(=O)O)c(C)[nH]1 1565527233 DGMFCRUSSZIAFL-JQWIXIFHSA-N 324.333 -0.020 0 50 DBAA Cc1cn(CC(=O)N2C[C@@H](C)[C@](O)(C(C)C)C2)c(=O)[nH]c1=O 91877290 YVXVKLRQXBXFKF-IAQYHMDHSA-N 309.366 -0.290 0 50 DBAA Cn1ncnc1[C@H](NC(=O)CCn1ccc(=O)[nH]c1=O)C1CC1 220458630 RVZWHUZLTUHNPS-GFCCVEGCSA-N 318.337 -0.677 0 50 DBAA CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)NCC(=O)O 262357592 JQIZOSPFZJRYCB-UHFFFAOYSA-N 322.364 -0.700 0 50 DBAA CC(C)Cn1cnc(S(=O)(=O)N2CCO[C@H](CN)C2)c1 372222687 OMWSDYDEYPEPJO-LLVKDONJSA-N 302.400 -0.113 0 50 DBAA CN(C)[C@@H]1CN(C(=O)CCc2cn[nH]c2)C[C@@H]1n1ccnn1 685942486 RORPHAYWXLCZNS-OLZOCXBDSA-N 303.370 -0.053 0 50 DBAA CC(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1ccc(=O)n(C)c1 1565529738 MCFVRIDBMNRCHS-GHYVTOPFSA-N 305.334 -0.593 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)c3cncc(=O)[nH]3)C[C@@H]2O)on1 1704336010 FSMLERCUFKDMKC-SKDRFNHKSA-N 304.306 -0.258 0 50 DBAA Cc1[nH]ccc1C(=O)N[C@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704337176 XTQSEOPFOPOLCU-JQWIXIFHSA-N 315.395 -0.041 0 50 DBAA CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H](C)O)cc1 1248065 ZHGRWRHFXFHHCV-CPCISQLKSA-N 316.335 -0.243 0 50 DBAA CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 39319584 IHNHAHWGVLXCCI-WUHRBBMRSA-N 318.278 -0.299 0 50 DBAA Cc1nnnn1CCCN1CC[C@H]2NCCC[C@]2(C(=O)O)C1 72436332 QTJFMZVOQFJFRD-OCCSQVGLSA-N 308.386 -0.100 0 50 DBAA Cn1cc(S(=O)(=O)N2CC[C@@]3(O)CCNC[C@H]3C2)cn1 91847740 AMHNDNFUDRVZNR-JQWIXIFHSA-N 300.384 -0.845 0 50 DBAA Cn1nnc2cc(C(=O)N3CC[C@@H](NS(C)(=O)=O)C3)ccc21 116834043 SXEYEOPSOQOMMD-SNVBAGLBSA-N 323.378 -0.268 0 50 DBAA OCC(CO)N1CCN(c2cc(C3CC3)ncn2)C[C@H](O)C1 225324116 CSCHEXXYHOHJRG-CYBMUJFWSA-N 308.382 -0.810 0 50 DBAA CNS(=O)(=O)CC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1 261620131 CYVBSERXDJABDD-OLZOCXBDSA-N 311.407 -0.264 0 50 DBAA O=C(Cn1ccnn1)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1 299780999 CZQYQNNHTYOVJH-GHMZBOCLSA-N 303.326 -0.858 0 50 DBAA CNC(=O)CN1CCN(C(=O)Nc2ncn(C(C)(C)C)n2)CC1 330845368 URPCKNNLONRSRO-UHFFFAOYSA-N 323.401 -0.071 0 50 DBAA NC(=O)c1ccccc1CC(=O)N1CCN2CCOC[C@H]2C1 365211329 BBVQMMNTXFISHH-CYBMUJFWSA-N 303.362 -0.129 0 50 DBAA CN(C)C(=O)NCC(=O)N1CCC2(CC1)CC(=O)NC(=O)C2 584888309 GYGJCMFJCWTPTJ-UHFFFAOYSA-N 310.354 -0.697 0 50 DBAA C[C@@H](C(=O)N1CCCC1)N1CCc2c(c(C(N)=O)nn2C)C1 670451548 QRJCEMHUQSDOQF-JTQLQIEISA-N 305.382 -0.112 0 50 DBAA CCN1CCN(CC(=O)NCCCN2CCC(O)CC2)CC1 823112947 SGEDGPAZVWLLSE-UHFFFAOYSA-N 312.458 -0.413 0 50 DBAA C[C@H](C(=O)Nc1nncn1C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1 1466770191 LNSJDCAIQLAYCS-VVULQXIFSA-N 319.321 -0.696 0 50 DBAA Cc1nn(C)cc1C(=O)N1C[C@H]2COC[C@@H]1CN(CC(=O)O)C2 1704308357 OKWXARNJAATQLS-RYUDHWBXSA-N 322.365 -0.414 0 50 DBAA Cc1ncc(CN(CCO)C(=O)[C@H](C)N2CCN(C)CC2)[nH]1 1704354496 GPZUVBQSCIQMRO-LBPRGKRZSA-N 309.414 -0.325 0 50 DBAA OC[C@@H](O)C1CCN(Cc2cnc(N3CCOCC3)nc2)CC1 1772702251 JEYIUGAUNJPAQD-OAHLLOKOSA-N 322.409 -0.122 0 50 DBAA COCCn1nnc([C@@H]2CN(C(=O)c3cc(C)on3)CCO2)n1 1857726538 WJIPVKOBGMDTHG-NSHDSACASA-N 322.325 -0.170 0 50 DBAA CCn1c(=O)c2c(nc3n(CCO)c(C)c(C)n23)n(C)c1=O 8704202 DYFPARKPDXDDHI-UHFFFAOYSA-N 305.338 -0.222 0 50 DBAA COC(=O)CCS(=O)(=O)NC(=O)CNC(=O)CC(C)(C)C 253424398 FLLGSCMYHRZYHD-UHFFFAOYSA-N 322.383 -0.452 0 50 DBAA O=C(NC[C@@H](N1CCNCC1)C(F)(F)F)[C@H]1COCCO1 262048111 QRULQSLSJNGHKI-NXEZZACHSA-N 311.304 -0.646 0 50 DBAA O=C1CN(CCCNC(=O)Cn2nc3ccccc3n2)CCN1 299761104 UWZMOAGKSPFUOP-UHFFFAOYSA-N 316.365 -0.631 0 50 DBAA C[C@]1(C(=O)O)CCN(C(=O)CCN2CCCS2(=O)=O)C1 347487642 BGLGFHHUYPZPKC-LBPRGKRZSA-N 304.368 -0.265 0 50 DBAA Cc1cc(NC(=O)N2CCC[C@H]2CS(N)(=O)=O)nn1C 408205178 IWVUEFFYADZBMR-VIFPVBQESA-N 301.372 0.013 0 50 DBAA CC(C)CN1CCN(C(=O)CCS(C)(=O)=O)C[C@@H]1CCO 952984491 UWAMSELAZMMFJI-ZDUSSCGKSA-N 320.455 -0.028 0 50 DBAA C[C@H]1C(=O)N(C)CN1c1ncnc(N2CN(C)C(=O)[C@@H]2C)c1F 1615614791 RLHBWUVHOOPOQH-IUCAKERBSA-N 322.344 -0.136 0 50 DBAA O=C(Cn1cncn1)NCC(=O)N1CC[C@H](O)C12CCCC2 1775986323 IXHKJTNUVARUPK-NSHDSACASA-N 307.354 -0.700 0 50 DBAA NS(=O)(=O)[C@@H]1CCCN(C(=O)C2(C(=O)O)CC=CC2)C1 1875340288 UOHYQXRVWIUHOA-SECBINFHSA-N 302.352 -0.313 0 50 DBAA CCN1N=C(C(=O)N[C@@H]2C[C@H](Cn3ccnc3)C[C@H]2O)CC1=O 1875403112 QHFFYJWVHROYLB-DMDPSCGWSA-N 319.365 -0.253 0 50 DBAA Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl 4073059 DNBXGTICJYDFDT-UHFFFAOYSA-N 320.179 -0.130 0 50 DBAA in-vitro Cc1cc(C)n([C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C2)n1 219362768 IRUZDKRWJCWCOY-LLVKDONJSA-N 305.338 -0.175 0 50 DBAA CN(Cc1nc(=O)[nH][nH]1)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C 276409694 KVBCOBPJILJFCX-JQWIXIFHSA-N 323.376 -0.124 0 50 DBAA COc1ccc(C(=O)N2CCO[C@H](CN(C)CC(N)=O)C2)cc1 276414062 LBHRGIIGSTUCKJ-CQSZACIVSA-N 321.377 -0.047 0 50 DBAA Cc1nc(CN2CCN(c3cncc(C(N)=O)n3)CC2)n[nH]1 302041268 ICUVOOXKNDOIIU-UHFFFAOYSA-N 302.342 -0.676 0 50 DBAA Nc1ncn(CC(=O)N2CCN(c3ccc(F)cn3)CC2)n1 632297793 PWJOFNQTWDAOSO-UHFFFAOYSA-N 305.317 -0.257 0 50 DBAA Cc1nnc2n1C[C@@H](C(=O)N1CC(=O)N(C3CC3)C1)N(C)C2 644453207 YOAHFVNRTQBYDY-NSHDSACASA-N 304.354 -0.809 0 50 DBAA CN(CCN1CCCC1)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 670462903 IWZLLLGZOKITCF-NSHDSACASA-N 310.441 -0.469 0 50 DBAA Cc1nsc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 2100480397 IODPSXNQENOQGK-DTWKUNHWSA-N 306.413 -0.465 0 50 DBAA CSc1ncc(C(=O)N2CCN3CCN(C)C[C@H]3C2)c(O)n1 65530037 VICJYHDGGKBZTH-JTQLQIEISA-N 323.422 -0.024 0 50 DBAA C/C=C/CC(=O)N1CCN(CCOC)[C@@H]2CS(=O)(=O)C[C@@H]21 82121032 UNJPEUKPBQTFHU-HNFMAKEJSA-N 316.423 -0.091 0 50 DBAA CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@@H]3O[C@]34C(=O)O[C@H]2[C@@]41C 100952982 RYEFFICCPKWYML-ZGNCGLKQSA-N 310.302 -0.867 0 50 DBAA biogenic,in-vitro CCn1c(C)cc(C)c(C(=O)NCCS(=O)(=O)NC)c1=O 299793561 HMGKBXCLZVDLCQ-UHFFFAOYSA-N 315.395 -0.236 0 50 DBAA CN(CCc1cnccn1)C(=O)CN1CCCC[C@H](O)C1=O 644415894 GSMQEEZGWVTCJV-ZDUSSCGKSA-N 306.366 -0.149 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)C3(COC)CC3)C2)C1 685941815 HSSFXBMOEBZJGF-JTQLQIEISA-N 309.366 -0.782 0 50 DBAA C[C@@H]1C(=O)N2CCC[C@@H]2CN1C(=O)CN1C(=O)NC(C)(C)C1=O 1772703670 PGUDHVACICTLEU-NXEZZACHSA-N 322.365 -0.462 0 50 DBAA Cc1nonc1C(=O)NCC(=O)N1CCC[C@@H](C2(O)CC2)C1 1772805482 LXAHSDDJUVTVMF-SNVBAGLBSA-N 308.338 -0.129 0 50 DBAA COCCn1nnc([C@H]2CN(CCn3cnnc3C)CCO2)n1 1857738945 FZSCXEZSFMTRSN-GFCCVEGCSA-N 322.373 -0.707 0 50 DBAA COCCN1CCC[C@](O)(CN2CCC(C(N)=O)CC2)C1=O 67675375 ZRVMQRCPJQZNJY-HNNXBMFYSA-N 313.398 -0.816 0 50 DBAA O=C(O)[C@@H]1[C@@H](C(=O)O)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2[C@H](C(=O)O)[C@@H]1C(=O)O 257358828 WQTLHUWYZRQEJF-KTAYFMQGSA-N 310.258 -0.149 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(CC(=O)Nc2ccccc2)CCO1 282085679 OIPZNGPSTPSJRI-CQSZACIVSA-N 320.393 -0.257 0 50 DBAA C[C@@H]1CCCCN1S(=O)(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1 632603207 MOWLDTDZLZOBJC-IJLUTSLNSA-N 315.399 -0.385 0 50 DBAA Cn1c(O)ncc(C(=O)NCc2nnn(C(C)(C)C)n2)c1=O 655250990 DJACQDBEPKTWLH-UHFFFAOYSA-N 307.314 -0.843 0 50 DBAA CNS(=O)(=O)c1ccc(CN2C[C@@H](O)[C@@H](CO)C2)cc1 660775728 SDIKNZZOQRWBQK-DGCLKSJQSA-N 300.380 -0.620 0 50 DBAA Cc1nonc1C(=O)NC[C@@H]1OCCN(C)[C@H]1c1ccnn1C 886027135 HOJCDYIZVDFFDZ-AAEUAGOBSA-N 320.353 -0.087 0 50 DBAA COC(=O)c1cc(=N)[nH]c(N2CCOC[C@H](C(=O)OC)C2)n1 1857675532 CFIHTDXVDBFHHL-MRVPVSSYSA-N 310.310 -0.698 0 50 DBAA O=C(O)CCc1nc2c(O)nc(N3CCOCC3)nc2nc1O 1875321048 SAANVGYQSFKEOW-UHFFFAOYSA-N 321.293 -0.315 0 50 DBAA O=C1C[C@@H](Nc2c[nH]c(=O)[nH]c2=O)C(=O)N1c1ccccc1 46597 CMBXWIBLBOYNLD-SECBINFHSA-N 300.274 -0.193 0 50 DBAA CC1(C)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1cnc2c(O)ncnc21 9209173 LIEKLUBCIPVWQD-UKHPNBTGSA-N 308.294 -0.058 0 50 DBAA biogenic O=C(CN1CCN(c2cnccn2)CC1)NC[C@@H]1CCCO1 42633035 HYCQILJNXDIGSR-ZDUSSCGKSA-N 305.382 -0.106 0 50 DBAA Cc1ccc(NC(=O)CNC(=O)CN2CC(=O)NC2=O)c(F)c1 67820873 YZECXWRRCOVVOQ-UHFFFAOYSA-N 322.296 -0.259 0 50 DBAA Cc1ccn(CC(=O)N2CCC3(CC2)NC(=O)C[C@H]3C(=O)O)n1 91625530 SYGZNIIOOQMGSO-NSHDSACASA-N 320.349 -0.227 0 50 DBAA Cc1cc(CNC(=O)[C@@H]2CC(=O)N(CCN(C)C)C2)n(C)n1 95361741 SFFYDISEDPULNE-GFCCVEGCSA-N 307.398 -0.245 0 50 DBAA Nc1ncccc1CN1CCN(C(=O)CO)C[C@@H](C(=O)O)C1 97307094 YPLWFKKSCWXMRS-NSHDSACASA-N 308.338 -0.999 0 50 DBAA Cn1ccnc1[C@H](NC(=O)CCNS(C)(=O)=O)C1CC1 244718915 LTFYPTNKJGCZPD-LLVKDONJSA-N 300.384 -0.073 0 50 DBAA Cn1cc(S(=O)(=O)N2CCN3CCC[C@H]3C2)cc1C(N)=O 247651863 WXPPIHKLKDSJEW-JTQLQIEISA-N 312.395 -0.407 0 50 DBAA CS(=O)(=O)N1CCC[C@H](NS(=O)(=O)c2ccco2)C1 275408546 AQCOKIVJUNBTDL-VIFPVBQESA-N 308.381 -0.018 0 50 DBAA C[C@H](Oc1cccnc1)C(=O)N1C[C@H](N(C)CC(=O)O)[C@H](O)C1 328605634 OGZAOGHERANXPK-WCFLWFBJSA-N 323.349 -0.563 0 50 DBAA O=S(=O)(CCOc1ccccc1)N[C@@H]1CCNC[C@H]1O 426477244 QDTYARSNYDIXDX-CHWSQXEVSA-N 300.380 -0.292 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3c[nH]cc3C)C2)C1 685942436 NATFOSNOWVWKNK-SNVBAGLBSA-N 304.350 -0.258 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccn2C)C[C@@H]1O 1529146198 KAKJTEXYNFZLDN-JQWIXIFHSA-N 315.395 -0.651 0 50 DBAA O=C(NCCn1ccc(O)nc1=O)[C@@]12CCCC[C@@H]1NCC2 1615544937 BXAZJMQIFDCBDL-XHDPSFHLSA-N 306.366 -0.013 0 50 DBAA O=C1CC(C(=O)N2CCC(NC(=O)c3ccoc3)CC2)=NN1 1875257660 MAFXCFYLYHGMRI-UHFFFAOYSA-N 304.306 -0.124 0 50 DBAA Cn1cc(OCC(=O)N[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)cn1 1875401211 UASOQIPPOMBAJD-IACUBPJLSA-N 319.365 -0.049 0 50 DBAA NC(=O)c1cc(N2CC[C@@H](S(N)(=O)=O)C2)nc(C2CC2)n1 2325850452 ZKEHWVIKHDHIHY-MRVPVSSYSA-N 311.367 -0.680 0 50 DBAA Cc1nn(C)cc1CC(=O)N1CCC2(CC1)CNC(=O)CO2 2356151299 BWPHSBRKJOGVPH-UHFFFAOYSA-N 306.366 -0.221 0 50 DBAA O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1C(F)(F)F 3782862 CYCXYYQOQWCVSL-BYPJNBLXSA-N 314.191 -0.856 0 50 DBAA CN1C(=O)[C@H]2CN(Cc3cccs3)CCN2C(=O)[C@@H]1CO 14743038 LREUXLOVJRSTGD-NEPJUHHUSA-N 309.391 -0.406 0 50 DBAA CNC(=O)c1noc(CN2CCC[C@]3(C2)CN(C)C(=O)O3)n1 72153303 HKEGYJCCLZWMNG-CYBMUJFWSA-N 309.326 -0.154 0 50 DBAA CCN(C)S(=O)(=O)N1CCC2(CC1)NC(=O)C[C@@H]2C(=O)O 92106911 IUCOPFLGOBIMEO-SECBINFHSA-N 319.383 -0.762 0 50 DBAA CC(C)CS(=O)(=O)CCNC(=O)Cn1cccnc1=O 97514379 CVVWQHJFAJMQNB-UHFFFAOYSA-N 301.368 -0.570 0 50 DBAA Cn1nccc1N1CCC[C@@H](NS(=O)(=O)c2cnc[nH]2)C1=O 328616028 ZPBCWBWYEIFPOD-SECBINFHSA-N 324.366 -0.383 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1Nc1ccnc(N)n1 1704308870 SNQDXPBYNZUICR-IUCAKERBSA-N 301.372 -0.623 0 50 DBAA Cc1nnc2n1C[C@@H](CNC(=O)c1n[nH]c3c1COCC3)C2 1772701258 KYLZUOIVEWPCPV-SECBINFHSA-N 302.338 -0.015 0 50 DBAA CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H]2O1 13546310 LIEKLUBCIPVWQD-WOUKDFQISA-N 308.294 -0.471 0 50 DBAA biogenic,in-vitro O=C(c1coc(CN2CCOCC2)c1)N1CCNC[C@H](O)C1 97681893 UZHNVSVMDZLRCY-ZDUSSCGKSA-N 309.366 -0.482 0 50 DBAA C[C@H](NC(=O)COc1ccc(-c2nnn(C)n2)cc1)C(=O)O 218257114 SBADTDHKYHUYBC-QMMMGPOBSA-N 305.294 -0.155 0 50 DBAA Cc1onc(C(=O)N[C@@H]2COCC[C@@H]2OCCO)c1CO 219944762 FYWDFAYQMXHEGE-MNOVXSKESA-N 300.311 -0.628 0 50 DBAA CN1CCN(CCNC(=O)NC[C@@H](O)c2cccc(O)c2)CC1 426533868 UMPXSHCXJFDJAD-OAHLLOKOSA-N 322.409 -0.028 0 50 DBAA Cc1n[nH]c(C)c1[C@@H]1COCCN1C(=O)Cn1cnnc1O 444296525 YQAYSJGZVYQMEP-JTQLQIEISA-N 306.326 -0.076 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)C3(OC)CCCC3)C2)C1 888098238 HVLHBXZMTRFEMS-NSHDSACASA-N 323.393 -0.249 0 50 DBAA Cc1nc(O)nc(O)c1CC(=O)N1CCN2C(=O)OC[C@H]2C1 1362081374 KMVGWFQPHLSVPL-MRVPVSSYSA-N 308.294 -0.598 0 50 DBAA C[C@@]1(NC(=O)c2cncnc2O)CCOC2(CCNCC2)[C@H]1O 1704297009 CCPMAGCFNVWGCQ-UONOGXRCSA-N 322.365 -0.426 0 50 DBAA CCN(CC)S(=O)(=O)N1C[C@@H](N)[C@H](c2cn(C)cn2)C1 1775961956 KGEWIWAHAJZXBK-GHMZBOCLSA-N 301.416 -0.267 0 50 DBAA CN(C)C(=O)CCC(=O)N1CC[C@@H](O)[C@@]2(CCCNC2=O)C1 1857690437 CNSLVXASRXNFKP-IAQYHMDHSA-N 311.382 -0.656 0 50 DBAA CO[C@H]1[C@@H](NC(=O)c2ccccc2)[C@H](OC)O[C@@H]1[C@H](O)CO 4530834 LVPAHMMAVYGZDM-XLFUENPSSA-N 311.334 -0.476 0 50 DBAA CC(=O)N[C@H]1[C@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O 33358892 OIXDAEIOQFFRMF-LACSLYJWSA-N 309.318 -0.317 0 50 DBAA in-vitro CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(c1nccc(N)n1)C2 91663327 VSSLYECHYJLONS-WDEREUQCSA-N 318.381 -0.426 0 50 DBAA O=C(Cn1cnc2ccccc2c1=O)N[C@@H]1C=CS(=O)(=O)C1 92046640 GOTQQDQINOSSFA-SNVBAGLBSA-N 319.342 -0.177 0 50 DBAA COCCN1CCN(C(=O)C(=O)N2CCC(C)CC2)CC1=O 170608095 VBYUSCJVENRANN-UHFFFAOYSA-N 311.382 -0.438 0 50 DBAA O=C1NC[C@]2(C(=O)O)CN(Cc3ccc4nonc4c3)C[C@H]12 216453157 BXLSIPCHSGDTKA-OTYXRUKQSA-N 302.290 -0.145 0 50 DBAA CN(c1c(F)cccc1C(N)=O)S(=O)(=O)N1CCOCC1 273372706 DCEUTBGGBMRDDZ-UHFFFAOYSA-N 317.342 -0.062 0 50 DBAA Cn1cc(O[C@@H]2CN(c3nccn4cnnc34)C[C@H]2O)cn1 624422730 FSMUDJMATKUVEP-GHMZBOCLSA-N 301.310 -0.514 0 50 DBAA C[C@@H]1CN(C(=O)NCCN2C(=O)CNC2=O)CC[C@@H]1C(=O)O 626753298 JVHDLVBUZZVKMG-BDAKNGLRSA-N 312.326 -0.710 0 50 DBAA CS(=O)(=O)N1CC[C@@H](COC(=O)c2cc(=O)cc[nH]2)C1 924134949 QHGMYGRHCUQDTN-SECBINFHSA-N 300.336 -0.187 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NCCn2cc(Cl)cn2)C1 952970932 FXSLDQWHUPMVLV-JTQLQIEISA-N 313.789 -0.150 0 50 DBAA Cc1cn([C@H]2C[C@H](CP(=O)(O)O)[C@@H](CO)O2)c(=O)nc1O 1501057579 HQWMRNSFBVDKQO-IWSPIJDZSA-N 320.238 -0.669 0 50 DBAA Cc1nnc2n1C[C@H](CNC(=O)c1n[nH]c3c1COCC3)C2 1772701260 KYLZUOIVEWPCPV-VIFPVBQESA-N 302.338 -0.015 0 50 DBAA CN1CC2(C1)CN(C(=O)COc1ccc(-n3cnnn3)cc1)C2 1875245727 NQJVCRIDETUWJN-UHFFFAOYSA-N 314.349 -0.185 0 50 DBAA CN1C[C@@H](O)[C@H](CC(=O)N2CCN(Cc3cocn3)CC2)C1 1875403755 AOHPETLWLYICQQ-TZMCWYRMSA-N 308.382 -0.369 0 50 DBAA CCc1ncc(S(=O)(=O)N[C@H](C)CN2CCOCC2)[nH]1 70422014 YPIYTXSIIMQJMR-SNVBAGLBSA-N 302.400 -0.029 0 50 DBAA O=C(NCCn1ncc2ccccc2c1=O)[C@@H]1CNCCO1 72157702 YYKHNZQRTQSWCE-ZDUSSCGKSA-N 302.334 -0.499 0 50 DBAA O=C(CO)N1CCc2ncnc(NCCn3cccn3)c2CC1 72447868 IAVYDZMWMOSRFT-UHFFFAOYSA-N 316.365 -0.295 0 50 DBAA CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCC[C@@H](C(=O)O)C2)C1 162189136 XPTTUBRVNNQPBO-GHMZBOCLSA-N 318.395 -0.019 0 50 DBAA Cn1nnc2cc(C(=O)N3CCN(CC(N)=O)CC3)ccc21 171473202 DGRBQYGGZPLUCE-UHFFFAOYSA-N 302.338 -0.789 0 50 DBAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCCN1CCOCC1 225752554 OPQPMVOMQCIOLA-FVCCEPFGSA-N 310.350 -0.521 0 50 DBAA CCO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1cnc(CC)[nH]1 823350061 AKBGHCUWFRSVJJ-UWVGGRQHSA-N 302.400 -0.031 0 50 DBAA CCn1ccnc1CN1C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C1 1616084706 OXDGUPAWALGFET-NEPJUHHUSA-N 316.427 -0.413 0 50 DBAA COC(=O)c1cc(C)nc(N2C[C@H]3COC[C@@H](C2)C(=O)N3)n1 1875247651 ZNHRPQFKOKXBDS-ZJUUUORDSA-N 306.322 -0.477 0 50 DBAA Cc1cc(C)n2nc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)nc2n1 74159068 NCFULPPYIHWCJK-JTQLQIEISA-N 323.378 -0.094 0 50 DBAA C[C@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cccn1 78287100 GWCJTPRZVMRFMS-LLVKDONJSA-N 300.384 -0.062 0 50 DBAA O=C(CCCCC(=O)OCCOCCO)OCCOCCO 113312564 QVUFINULQDXNPU-UHFFFAOYSA-N 322.354 -0.349 0 50 DBAA CC(=O)N1CSC[C@H]1C(=O)N1CCO[C@@H](CC(=O)O)C1 299748010 FULNWSCOOMFEML-UWVGGRQHSA-N 302.352 -0.390 0 50 DBAA O=C([C@@H]1CCCN1C1CCOCC1)N1CCN(CCO)CC1 366576719 AYCAYXAGDPQCBT-HNNXBMFYSA-N 311.426 -0.234 0 50 DBAA CN1CCN(C(=O)c2ccc3c(c2)COB3O)C(C)(C)C1=O 584958596 SVYNPIYUKIEUPP-UHFFFAOYSA-N 302.139 -0.403 0 50 DBAA CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)Cn2cccn2)CCO1 681944374 YCQYLEKSZRBCRS-LBPRGKRZSA-N 324.337 -0.956 0 50 DBAA Cc1cc(C)n(CC(=O)NCCSc2nc[nH]n2)c(=O)n1 827861519 JRGFCEQWNUTONC-UHFFFAOYSA-N 308.367 -0.113 0 50 DBAA Cc1ncc(CN(CCO)C(=O)[C@@H](C)N2CCN(C)CC2)[nH]1 1704354495 GPZUVBQSCIQMRO-GFCCVEGCSA-N 309.414 -0.325 0 50 DBAA C[C@@H]1C[C@@H]2CN(C(=O)C(=O)N3CCNC(C)(C)C3)CCN2C1 1875312330 KVWUITBUSNQVKL-CHWSQXEVSA-N 308.426 -0.251 0 50 DBAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC(N)=O 41580 RLQCLAMFKRASNX-UHFFFAOYSA-N 320.353 -0.711 0 50 DBAA COC(=O)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 380541 LNXRCUPPSGZYJI-UHFFFAOYSA-N 317.099 -0.641 0 50 DBAA O=C(C1CC1)N1CCN(Cc2c[nH]cn2)[C@H]2CS(=O)(=O)C[C@H]21 72472899 JDMIQTXLTKZBAJ-QWHCGFSZSA-N 324.406 -0.371 0 50 DBAA NCCn1cc(C(=O)N[C@H]2CCCN(c3cnccn3)C2)nn1 77285385 DFWTUZBHRMPXAJ-NSHDSACASA-N 316.369 -0.574 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCc1n[nH]c2c1CCCCC2 216084931 WWFPGWUGGWEUCI-UHFFFAOYSA-N 305.338 -0.153 0 50 DBAA NCCN1C(=O)CC[C@@H]2CN(C(=O)C3(C(N)=O)CC3)CC[C@@H]21 217058132 VRMBINMFULWBMI-MNOVXSKESA-N 308.382 -0.950 0 50 DBAA Cc1nn2cc(CNC(=O)CCNS(C)(=O)=O)nc2s1 222811257 VUGNKEUDCDAGSO-UHFFFAOYSA-N 317.396 -0.345 0 50 DBAA Cc1ccc(N2CC[C@H](NC(=O)c3cnccn3)[C@@H](O)C2)nn1 1051605952 OBDOMSZVDMSOKA-AAEUAGOBSA-N 314.349 -0.055 0 50 DBAA CS(=O)(=O)NCCn1nnnc1N1C[C@H]2CCCC[C@H]2C1 1875271245 RZXOJXUXKGNUIY-PHIMTYICSA-N 314.415 -0.151 0 50 DBAA O=C1CC[C@]2(CCCN(CCCn3cnnn3)C2)CN1CCO 77353254 HBTSVGVLMOXZPK-HNNXBMFYSA-N 322.413 -0.240 0 50 DBAA O=C1N[C@H](CC(=O)N2CCOCC2)C(=O)Nc2ccccc21 206250241 GZKYTDRHGDDKTN-GFCCVEGCSA-N 303.318 -0.014 0 50 DBAA CC(=O)N[C@@H]1[C@H](Oc2cccc(C)c2)O[C@H](CO)[C@@H](O)[C@H]1O 245255615 JFICXQDPVXZJIH-QKGCVVFFSA-N 311.334 -0.682 0 50 DBAA CCN1CN(C(=O)c2cc(S(N)(=O)=O)oc2C)CC1=O 332631881 IMMVUNRKWHTJDF-UHFFFAOYSA-N 301.324 -0.503 0 50 DBAA CCNC(=O)N1CCN(C(=O)C2(S(C)(=O)=O)CCC2)CC1 408304407 YQBUQYFIMRWVHD-UHFFFAOYSA-N 317.411 -0.173 0 50 DBAA Cn1cnc(C(=O)N2CCN([C@@]3(C(=O)O)CCOC3)CC2)c1 886077867 QJUITRPYLMSHQB-AWEZNQCLSA-N 308.338 -0.578 0 50 DBAA O=C(C[C@H]1NC(=O)NC1=O)NCCc1noc(C2CCCC2)n1 215032182 CBTDZUBRKWYVPM-SECBINFHSA-N 321.337 -0.016 0 50 DBAA Cc1nn(CC(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)c(C)c1C 219466013 NPUUWTVQDWYCKV-OLZOCXBDSA-N 324.381 -0.416 0 50 DBAA C[C@H]1CN(CC(=O)NCCSc2nnnn2C)C[C@@H](C)O1 299797751 SNGAATOWMAIGDU-AOOOYVTPSA-N 314.415 -0.472 0 50 DBAA O=C([C@H]1Nc2ccccc2S(=O)(=O)N1)N1CC(O)(C2CC2)C1 365476252 ZBAWJGZLXGVJRO-LBPRGKRZSA-N 323.374 -0.300 0 50 DBAA COc1ccccc1S(=O)(=O)N1CCOC[C@H]1C(N)=O 372984327 WUOSNQCPSNOUJC-VIFPVBQESA-N 300.336 -0.430 0 50 DBAA CNC(=O)[C@H]1CN(c2nccc(N[C@@H]3CCCOC3)n2)CCO1 435349866 KVLNMRVCCHANSC-VXGBXAGGSA-N 321.381 0.019 0 50 DBAA Cn1cc(N2CCC[C@H](Nc3cc(=O)n(C)c(=O)n3C)C2)cn1 663664912 ZOMGNZZNFOARGP-NSHDSACASA-N 318.381 -0.102 0 50 DBAA CC[C@@H](O)Cn1nc(CC(N)=O)nc1CCn1ccc(C)n1 822619939 OZFLDFHGETYJDT-LLVKDONJSA-N 306.370 -0.176 0 50 DBAA CCCCn1nc(CC(N)=O)nc1Cn1cc(C)c(O)nc1=O 822888659 CNYRGKPVSRBBHA-UHFFFAOYSA-N 320.353 -0.275 0 50 DBAA CCc1nnc(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)s1 1615737773 RNNCSWQQOCRLFQ-BDAKNGLRSA-N 320.440 -0.211 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cn[nH]c1 1704316375 NUZFWQDLQVOTMR-VHSXEESVSA-N 302.356 -0.954 0 50 DBAA O=C(O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 1857778303 WJZXODCLCFQYLF-JTQLQIEISA-N 318.285 -0.089 0 50 DBAA CC(C)[C@H](CNC(=O)[C@@H](O)[C@@H](O)c1nc2ccccc2[nH]1)ON 1875344281 AQUBQVGWDCBYKK-XQQFMLRXSA-N 322.365 -0.012 0 50 DBAA Cc1n[nH]c(C)c1S(=O)(=O)N1CCOC[C@@H]1CC(=O)O 129472835 LMLUSZVOEFRHFS-VIFPVBQESA-N 303.340 -0.109 0 50 DBAA O=C(O)[C@@H]1COCCN1C(=O)Cn1cnc2ccccc2c1=O 268995119 VOHRTSPMWYOQID-LBPRGKRZSA-N 317.301 -0.292 0 50 DBAA CN1CCO[C@H]2CN(C(=O)CCC(=O)N3CCOCC3)C[C@@H]21 329925874 KEYPHLZASOXFTH-STQMWFEESA-N 311.382 -0.833 0 50 DBAA CS(=O)(=O)[C@H]1CCN(C(=O)c2ccccc2-n2cnnn2)C1 331659120 SBNRHIDHFKGWAH-JTQLQIEISA-N 321.362 -0.079 0 50 DBAA O=C1CC[C@@H](NC(=O)CCS(=O)(=O)C2CCCC2)C(=O)N1 333291463 RNNMXHNMJPPCHY-SNVBAGLBSA-N 316.379 -0.345 0 50 DBAA COC[C@@]12COC[C@@H]1CN(C(=O)Cc1cnc(O)nc1O)C2 2356154043 GFIXVDSSIGEZNV-HZMBPMFUSA-N 309.322 -0.448 0 50 DBAA NCCn1cc(C(=O)NCCc2ccc3c(c2)OCO3)nn1 77343651 BXCCFIMNUWUHIK-UHFFFAOYSA-N 303.322 -0.062 0 50 DBAA CCc1n[nH]c(=O)c(CNC(=O)[C@H]2CN(C)CCO2)c1CC 158882221 WXNDHWHNTJPSED-CYBMUJFWSA-N 308.382 -0.159 0 50 DBAA CC[C@]1(O)CCN(C(=O)Cn2c(C)cc(C)nc2=O)C[C@@H]1O 222463101 AVVNMRAOFDDELD-WFASDCNBSA-N 309.366 -0.406 0 50 DBAA C[C@H](NC(=O)[C@@H]1C[C@H]1C1CC1)C(=O)N1CCS(=O)(=O)CC1 246449214 MOHKKSFRYXQPKB-ZMLRMANQSA-N 314.407 -0.206 0 50 DBAA CN1CC[C@@H](N2CCC(NC(=O)c3ccncn3)CC2)C1=O 333427236 KHMNKWJFJJEVCY-CYBMUJFWSA-N 303.366 -0.099 0 50 DBAA CO[C@@](C)(C(=O)O)C(=O)NCc1ccccc1S(N)(=O)=O 663054519 NLHKDFWYKYOAQK-GFCCVEGCSA-N 316.335 -0.560 0 50 DBAA Cc1nonc1CC(=O)N[C@@]1(C)CC2(CCNCC2)OC[C@@H]1O 1704298400 JJCOVKGGXXMINW-JSGCOSHPSA-N 324.381 -0.301 0 50 DBAA O=C1NCCC[C@]12CN(c1cc(NCCO)ncn1)CC[C@@H]2O 1857691753 BYEUUJGZWZGEON-XHDPSFHLSA-N 321.381 -0.652 0 50 DBAA C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NCc3ccccc3)CN2C1=O 14534090 OFGAUUWVZFZJIF-DOERSZECSA-N 303.362 -0.375 0 50 DBAA Cc1nnnn1CC(=O)N1CCC(N2CCC[C@@H](O)C2)CC1 72432679 CSPVDOYXULTBOB-CYBMUJFWSA-N 308.386 -0.571 0 50 DBAA COCC(=O)N1CC[C@]2(O)CCN(CCn3cnnc3)C[C@@H]2C1 95365375 GHIBFSOIKSJGTQ-UKRRQHHQSA-N 323.397 -0.790 0 50 DBAA CCN1CCNC(=O)[C@H]1CC(=O)NCCCc1cnn(C)c1 252483525 FDLNCLFDOUFAMP-CYBMUJFWSA-N 307.398 -0.321 0 50 DBAA CCc1ncnc(N2CCO[C@H](CN(C)CC(N)=O)C2)c1F 275883894 YVTAOXACQJOCBO-SNVBAGLBSA-N 311.361 -0.200 0 50 DBAA Cc1nc(N2CCS(=O)(=O)CC2)sc1S(N)(=O)=O 407987178 WREFDOMOPKVBES-UHFFFAOYSA-N 311.410 -0.666 0 50 DBAA Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@]1(O)CCCNC1 534588194 ZBAXCXXSWNESKI-GFCCVEGCSA-N 302.400 -0.570 0 50 DBAA CC[C@H](OC)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 584892039 RXGHQXWTMQPFOX-LBPRGKRZSA-N 319.427 -0.104 0 50 DBAA C[C@H]1C(=O)N(C)[C@H](C)[C@H](C)N1C(=O)CN(C)S(C)(=O)=O 585125078 FUVQZLHBGOJBTP-UTLUCORTSA-N 305.400 -0.656 0 50 DBAA C[C@H](C1CC1)N(C)S(=O)(=O)NCc1nc(N(C)C)n[nH]1 874435586 YSGBXMJWUHGRGT-MRVPVSSYSA-N 302.404 -0.065 0 50 DBAA CSCCN1CCN(C(=O)Cc2cc(O)nnc2O)CC1 1506397039 LULDBYVSVNESGN-UHFFFAOYSA-N 312.395 -0.063 0 50 DBAA O=C1CCC(C(=O)N2C[C@H](O)[C@H](Cc3ccncc3)C2)=NN1 1704299837 LANGJYSHTWZRFE-YPMHNXCESA-N 302.334 -0.291 0 50 DBAA Cn1cnc2cc(C(=O)N[C@H]3CO[C@@H]4[C@@H](O)CO[C@H]34)ccc21 1875244341 HJUKJKOJGKOEND-SCUASFONSA-N 303.318 -0.170 0 50 DBAA CC(=O)N1CC2(CCN(S(C)(=O)=O)CC2)C[C@@H]1C(=O)O 91872722 LANSSFJSXZLYLZ-SNVBAGLBSA-N 304.368 -0.266 0 50 DBAA CC(=O)NCc1cc2n(n1)CCN(CCn1cnnc1C)C2 426589036 MNWUPUMHDHWREX-UHFFFAOYSA-N 303.370 -0.065 0 50 DBAA Cc1nccn1C[C@H]1CCCN(C(=O)CNS(C)(=O)=O)C1 584885500 TWEVPLKHTJKGFN-GFCCVEGCSA-N 314.411 -0.021 0 50 DBAA NS(=O)(=O)NC[C@H]1CCCCN1C(=O)N1CCSCC1 585114499 FWOGFWLZTBUULJ-SNVBAGLBSA-N 322.456 -0.197 0 50 DBAA COC1CN(C(=O)Cc2n[nH]cc2C(=O)N2CC(OC)C2)C1 932610493 KMFLPCLZEOGAPQ-UHFFFAOYSA-N 308.338 -0.720 0 50 DBAA CN1C(=O)CCO[C@H]2CN(C(=O)CCc3ccnn3C)C[C@@H]21 1857668459 ZCZZONGTUDKINY-STQMWFEESA-N 306.366 -0.189 0 50 DBAA CC(C)[C@H](CNC(=O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1)ON 1875344280 AQUBQVGWDCBYKK-RWMBFGLXSA-N 322.365 -0.012 0 50 DBAA COc1ccc(C(=O)N2CCN3C(=O)[C@H](C)NC(=O)[C@H]3C2)cc1 14749026 MWHHUULNQZUSRS-GXFFZTMASA-N 317.345 -0.134 0 50 DBAA biogenic O=C1CN(C(=O)c2c(-n3cnnn3)sc3c2CCC3)CCN1 61718922 FDLWGHVDLFFBAC-UHFFFAOYSA-N 318.362 -0.216 0 50 DBAA Nc1nnnn1CC(=O)N1CCC([C@@H](O)c2ccccn2)CC1 215322095 UMVHBEKNAQBDNH-CYBMUJFWSA-N 317.353 -0.378 0 50 DBAA CN(C)C[C@@H]1CN(C[C@H](O)COC[C@H]2CCCO2)CCO1 247235361 ROOUYAONDHZGMR-RRFJBIMHSA-N 302.415 -0.195 0 50 DBAA COc1ccncc1NC(=O)C1CCN(S(N)(=O)=O)CC1 299579779 QUGJCUSRXVCCIH-UHFFFAOYSA-N 314.367 -0.056 0 50 DBAA CS(=O)(=O)N[C@H]1CCN(C(=O)C2(O)Cc3ccccc3C2)C1 371819859 AABFRJMOJCGCAA-ZDUSSCGKSA-N 324.402 -0.334 0 50 DBAA O=C(NCCSc1nc[nH]n1)N1CCN(CCO)CC1 426693937 ZINVBZKFINMBFL-UHFFFAOYSA-N 300.388 -0.784 0 50 DBAA Cc1[nH]nc(O)c1CC(=O)N[C@H]1COC[C@@H]1N1CCN(C)CC1 534655925 UOMWMRSDSPUJRS-STQMWFEESA-N 323.397 -0.903 0 50 DBAA O=C1CN(CCCNC(=O)NC[C@@H](O)c2ccccc2)CCN1 584903796 DYWOCHIYAJXPOT-CQSZACIVSA-N 320.393 -0.159 0 50 DBAA O=C(c1cn([C@@H]2COC[C@H]2O)nn1)N1CCOC2(CCCC2)C1 888093610 KPKXKYUMIOFCDR-CHWSQXEVSA-N 322.365 -0.005 0 50 DBAA O=C1NCCN2CCN(C(=O)/C=C/c3cc(CO)cs3)C[C@H]12 1506421999 MOUNULSJXMRCBV-ZIYVKSGCSA-N 321.402 -0.104 0 50 DBAA Cc1cccc(C(=O)N2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)c1 14754010 HVFFAOVOSZFOCL-CHWSQXEVSA-N 317.345 -0.861 0 50 DBAA NC[C@@H]1CN(C(=O)c2cc(CN3CCOCC3)on2)CCO1 67803249 RSXQUIZJLHBJKR-GFCCVEGCSA-N 310.354 -0.694 0 50 DBAA O=C(NC[C@@H]1C[C@H](F)CN1)c1ccc(-n2cnnn2)cc1O 91636509 BKZKMEQFKRUONS-IUCAKERBSA-N 306.301 -0.202 0 50 DBAA CN(C)c1noc(CN2CCN(C(=O)[C@H]3CCCN3C)CC2)n1 192745549 WMIKWAYFZXMGBJ-GFCCVEGCSA-N 322.413 -0.126 0 50 DBAA COC[C@@H]1[C@@H](NC(=O)Cn2cc(C)c(=O)[nH]c2=O)[C@@H]2CCO[C@@H]21 222281155 OISLIGRIJFGQHA-LFSVMHDDSA-N 323.349 -0.989 0 50 DBAA CCn1c(C)cc(C)c(C(=O)NCCNS(C)(=O)=O)c1=O 299771151 TXCLQZSXNVICIP-UHFFFAOYSA-N 315.395 -0.236 0 50 DBAA NS(=O)(=O)N1CCC(C(=O)N[C@H]2CC[C@H](CO)CC2)CC1 408002252 FADQZRXFSUPICI-UMSPYCQHSA-N 319.427 -0.431 0 50 DBAA Cn1ccnc1SCCNC(=O)N1CCS(=O)(=O)CC1 426652132 WRDBNTJKJGJHCI-UHFFFAOYSA-N 318.424 -0.048 0 50 DBAA Cn1cnc(S(=O)(=O)N[C@H]2COC[C@@H]2N2CCCC2)c1 534676209 FVGSVSLERVTPJP-QWRGUYRKSA-N 300.384 -0.438 0 50 DBAA NS(=O)(=O)c1ccc2c(c1)N(CCOCC(=O)O)CC2 652414284 NLNCMTPZYQOVMY-UHFFFAOYSA-N 300.336 -0.202 0 50 DBAA CS(=O)(=O)C[C@H]1CN(C(=O)c2cnn3ncccc23)CCO1 887755445 ZUIVZIYAQOJGPU-SNVBAGLBSA-N 324.362 -0.385 0 50 DBAA O=C(CNC(=O)[C@H]1OCC(=O)N[C@@H]1c1ccccc1)NC1CC1 1529115235 ZYJOXMWDLDCFTF-CABCVRRESA-N 317.345 -0.363 0 50 DBAA C[C@@H]1CCN2N=C(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)NC2=N1 2325848336 DOWQYBJTVXYIHU-PELKAZGASA-N 313.383 -0.953 0 50 DBAA CCOC(=O)c1cnc(-n2[nH]c(C)c(CCO)c2=O)nc1O 16958533 RCXSBHWDDVYRDS-UHFFFAOYSA-N 308.294 -0.319 0 50 DBAA NC(=O)[C@@H]1CCCN1C(=O)Cn1nnc2ccccc2c1=O 32124014 ZNMRXQYTOVPZBS-NSHDSACASA-N 301.306 -0.732 0 50 DBAA biogenic COC(=O)[C@@H]1C[C@@H](NC(=O)c2c(C)cc(C)[nH]c2=O)CN1C 65461880 RJQBHGFRFDTUCV-MNOVXSKESA-N 307.350 -0.033 0 50 DBAA Cn1nccc1S(=O)(=O)N1CCC[C@@H](c2nc(O)n[nH]2)C1 329630337 WFBLOABPPVDPSO-MRVPVSSYSA-N 312.355 -0.188 0 50 DBAA Cc1nc2c(c(N3C[C@@H](C(N)=O)[C@@H](C(N)=O)C3)n1)CCCC2 585118043 WCVBPTGHYQSPEK-PHIMTYICSA-N 303.366 -0.313 0 50 DBAA CNC(=O)CN1CCN(C(=O)c2ccnc(C3CC3)n2)CC1 601818065 HVPFJSHTRGLTGU-UHFFFAOYSA-N 303.366 -0.142 0 50 DBAA COCCN(CCOC)S(=O)(=O)NCc1c(C)n[nH]c1C 1434619456 QZUDTSVQVBAIBR-UHFFFAOYSA-N 320.415 -0.044 0 50 DBAA CC(=O)NCCN(C)C(=O)CNc1ncnc(Cl)c1N 1615550137 QHXYHBUVEBFFHY-UHFFFAOYSA-N 300.750 -0.281 0 50 DBAA Cn1nc2n(c1=O)C[C@@H](C(=O)N=c1[nH]oc3ncccc13)CC2 2356164309 OAALRTWXNLTKEU-QMMMGPOBSA-N 314.305 -0.259 0 50 DBAA Cc1cccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)c1 14753249 RZEVPKLFVZGOSF-IHRRRGAJSA-N 303.362 -0.455 0 50 DBAA CCCn1cnnc1CNC(=O)C[C@H]1C(=O)NCCN1C(C)C 65430746 IABQCQBNAZMLGY-LBPRGKRZSA-N 322.413 -0.097 0 50 DBAA Cc1ncc(C(=O)N2CCC[C@H]2C(=O)N2CCOCC2)c(=O)[nH]1 96165131 HNGWUUAQQLOXNR-LBPRGKRZSA-N 320.349 -0.458 0 50 DBAA O=C(NC[C@H](N1CCNCC1)C(F)(F)F)[C@@H]1COCCO1 262048113 QRULQSLSJNGHKI-UWVGGRQHSA-N 311.304 -0.646 0 50 DBAA COCCCNC(=O)[C@@H]1CC[C@@H](C(=O)O)N1c1cnn(C)c1 630650784 QBRBFSRWFDSTHV-RYUDHWBXSA-N 310.354 -0.005 0 50 DBAA O=C(O)c1ccc(C(=O)NCCCN2C(=O)CNC2=O)nc1 649454909 HTPMTECHCQWPSV-UHFFFAOYSA-N 306.278 -0.549 0 50 DBAA CN1CCC[C@]2(CO)CCN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]12 1704335363 FSXAMRFZEVGQSV-IUODEOHRSA-N 306.366 -0.311 0 50 DBAA O=C1CN(CC(=O)N[C@H]2COC[C@H]2Cc2ccncc2)C(=O)N1 1704342079 FMMBHTOSQDPVDS-NEPJUHHUSA-N 318.333 -0.693 0 50 DBAA CC[C@]12COC(=O)N1CCN(CC(=O)N=c1ccn(C)[nH]1)C2 1857689791 LMQUHMDTUOTUDA-AWEZNQCLSA-N 307.354 -0.303 0 50 DBAA CCc1nc(N2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)no1 1857720844 NDADRUQTXFQLSC-IUCAKERBSA-N 304.372 -0.680 0 50 DBAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCC(O)O 390142 HDOLUMFFCAXWFL-UHFFFAOYSA-N 323.353 -0.886 0 50 DBAA Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 4282267 JWIYLOHVJDJZOQ-KAOXEZKKSA-N 308.286 -0.081 0 50 DBAA in-vitro CCS(=O)(=O)N1CCN(C(=O)CCCn2cncn2)CC1 52152557 BRIUOTSAASJUJO-UHFFFAOYSA-N 315.399 -0.448 0 50 DBAA Cn1cnc2cc(C(=O)NC[C@@]3(O)CCNC3)ccc2c1=O 72125407 FSODTUIEKUEJHC-OAHLLOKOSA-N 302.334 -0.612 0 50 DBAA NCCn1cc(C(=O)NC[C@H](O)CN2CCCCCC2)nn1 77302761 LRYLMWXEOXCHJM-LBPRGKRZSA-N 310.402 -0.797 0 50 DBAA O=C(CO)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21 77540741 CXPNZGBQIKJGFT-KGLIPLIRSA-N 324.402 -0.511 0 50 DBAA O=C(Cn1cccnc1=O)N[C@@H]1COCC[C@@H]1OCC1CC1 222402938 KQNZNTQQGRSZIL-OLZOCXBDSA-N 307.350 -0.056 0 50 DBAA NC(=O)Cc1ccc(OCC(=O)N2CCOC[C@H]2C(=O)O)cc1 299748263 GQHYHIBNKIRTGQ-LBPRGKRZSA-N 322.317 -0.595 0 50 DBAA C[C@H](NS(=O)(=O)C[C@@H]1CCOC1)C(=O)N1CCOCC1 329235841 NVXDLKIXCLVGFR-WDEREUQCSA-N 306.384 -0.810 0 50 DBAA Cn1nnnc1-c1cccc(S(=O)(=O)N2CC[C@@H](CO)C2)c1 329839404 MVBPBFXBEODDHO-SNVBAGLBSA-N 323.378 -0.120 0 50 DBAA CN1CC[C@H](N2CCC(NC(=O)c3cncn3C)CC2)C1=O 333466364 MVXYJRRSLHLVOI-LBPRGKRZSA-N 305.382 -0.155 0 50 DBAA C[C@H](C(=O)N(C)C)S(=O)(=O)N1CC(=O)Nc2cnccc21 408451542 MFKILKQDDUGXTF-MRVPVSSYSA-N 312.351 -0.353 0 50 DBAA COCCn1cnnc1CCNC(=O)[C@@H](C)N1CCN(C)CC1 426623178 GGYHLQAHDHIVCM-CYBMUJFWSA-N 324.429 -0.781 0 50 DBAA CC(C)(C)OC(=O)CNC(=O)c1cn(C(F)(F)CO)nn1 1412572237 PKPKZUAWCVYTCB-UHFFFAOYSA-N 306.269 -0.109 0 50 DBAA COc1nccnc1N1CCCN(C(=O)[C@@H]2CCC(=O)N2)CC1 1775977900 NAZNSHUSOLFFCA-NSHDSACASA-N 319.365 -0.198 0 50 DBAA COc1ccc(CC(=O)N2CCNC(=O)C[C@@H]2C(N)=O)c(C)c1 2325875895 FEFJNFWLJYATNH-CYBMUJFWSA-N 319.361 -0.251 0 50 DBAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCC(=O)O 192117 XRBACLQDPXWCJQ-UHFFFAOYSA-N 321.337 -0.112 0 50 DBAA Cc1cn(CC(=O)N2CCC[C@]3(CCOC3)C2)c(=O)[nH]c1=O 95372839 VYSBDFCJOBPFJK-HNNXBMFYSA-N 307.350 -0.126 0 50 DBAA Cn1cnc(C(=O)NC[C@@H]2CCC[C@@H]2NS(C)(=O)=O)c1 179095190 HURYAWGZCRBRMA-UWVGGRQHSA-N 300.384 -0.132 0 50 DBAA C[C@@H](N)CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1 195298884 MDLJVXVXXGMPDJ-SSDOTTSWSA-N 310.372 -0.145 0 50 DBAA O=C(CN1CCC(NC(=O)Cn2ccnc2)CC1)NC1CC1 299800268 XLLFWDLGJSGVCM-UHFFFAOYSA-N 305.382 -0.258 0 50 DBAA CCCNS(=O)(=O)NCCn1cnc(C(=O)OCC)c1 451545196 GZTRGSFDDZTXPY-UHFFFAOYSA-N 304.372 -0.106 0 50 DBAA CNC(=O)c1cccc(CNC(=O)NCCN2CCNCC2)c1 823836589 QOVJGSRQAURROL-UHFFFAOYSA-N 319.409 -0.249 0 50 DBAA CO[C@H]1CCN([C@H]2CCC[C@H]2NCCNS(C)(=O)=O)C1 886075594 PKINOVNJJIBGEL-XQQFMLRXSA-N 305.444 -0.233 0 50 DBAA CC[C@H](C)[C@H](C(=O)NC[C@@H]1CCS(=O)(=O)C1)n1cnnn1 888089832 KJOXFLCRRLURJA-GARJFASQSA-N 315.399 -0.189 0 50 DBAA CC(O[N@@]1CC1(C(F)(F)F)C(F)(F)F)(C(N)=O)C(N)=O 1857524837 LOTLOGCQOPQNGA-KRWDZBQOSA-N 309.166 -0.174 0 50 DBAA CN1C(=O)[C@H]2COC[C@@H]1CN(c1nc(N)c3cnn(C)c3n1)C2 1875244284 QCQKSWWPMGKMLZ-BDAKNGLRSA-N 317.353 -0.761 0 50 DBAA CCN1C(=O)C[C@H](N2CCC(C(=O)N3CCOCC3)CC2)C1=O 1071155 CEKHXBWVSVZUMP-ZDUSSCGKSA-N 323.393 -0.295 0 50 DBAA CN(C(=O)N[C@@H]1CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1 1232719 RTFONLDTXSYBBT-KOLCDFICSA-N 324.424 -0.608 0 50 DBAA O=C1NCCN2CCN(C(=O)Cc3n[nH]c4ccccc34)C[C@@H]12 67934068 PVXSIOIQEMNZLS-AWEZNQCLSA-N 313.361 -0.252 0 50 DBAA CO[C@@H]1CCCCN(CC(=O)N(C)CC(C)(CO)CO)C1=O 886088272 FXEYLIZHANCWBO-GFCCVEGCSA-N 316.398 -0.537 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cn(C)cn1 1704299539 TWHILIKZSDDTSB-GXSJLCMTSA-N 316.383 -0.944 0 50 DBAA Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1OCCN 1875243515 KAUSWSIINKMUKV-QHSBEEBCSA-N 322.361 -0.411 0 50 DBAA C[C@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O 14746339 JSMPQQLUSXCKOI-DGCLKSJQSA-N 316.361 -0.073 0 50 DBAA COCCN1CCC[C@](O)(CN(C)Cc2nc(C)no2)C1=O 67491249 VWFCGDIVWCBGDG-AWEZNQCLSA-N 312.370 -0.190 0 50 DBAA COc1ccccc1N1CCN(C(=O)CNC(N)=O)CC1=O 82106523 CHOJUNLQWJTBDE-UHFFFAOYSA-N 306.322 -0.461 0 50 DBAA CCN(CCO)C[C@@H]1CN(C(=O)c2cnc(C)cn2)C[C@@H]1CO 91493905 QVBMYXNEXCDCLZ-ZIAGYGMSSA-N 322.409 -0.220 0 50 DBAA CCN(CC)S(=O)(=O)CC(=O)N1CCO[C@@H](CC(=O)O)C1 262441529 NLBOASYMDOSVPD-JTQLQIEISA-N 322.383 -0.640 0 50 DBAA Cc1noc([C@H]2CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)n1 299790502 ROSRJHCQFSNOQH-VIFPVBQESA-N 319.321 -0.595 0 50 DBAA C[C@H]1N(C(=O)Cn2ccc(=O)n(C)c2=O)CCC12CCOCC2 371783865 NEMNYQDMXLYRIY-GFCCVEGCSA-N 321.377 -0.035 0 50 DBAA CCS(=O)(=O)NCCN[C@@H]1CCC[C@@H]1N1CC[C@H](O)C1 643961785 GEJDTDUKNAJHPG-XQQFMLRXSA-N 305.444 -0.497 0 50 DBAA COc1ncc(S(=O)(=O)N[C@H](C(=O)O)[C@H](C)O)cc1Cl 650386759 JVJOAZWDHCSLDG-XNCJUZBTSA-N 324.742 -0.144 0 50 DBAA Cn1cnc(S(=O)(=O)NCCCN2CCCC[C@H]2CO)c1 670434604 GBGCYMMRKFDHIX-LBPRGKRZSA-N 316.427 -0.065 0 50 DBAA COC[C@@H](O)CN1C[C@@H]2C(CNC(=O)c3[nH]cnc3C)[C@H]2C1 1448486335 ZBJZYYVPVCAOOP-CYZMBNFOSA-N 308.382 -0.367 0 50 DBAA CN1C[C@@H]2COC[C@H](C1)N(C(=O)CSc1nncn1C)C2 1704311111 YMDFTROVHIJYLL-QWRGUYRKSA-N 311.411 -0.304 0 50 DBAA Cc1[nH]ccc1C(=O)N[C@@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704339780 XTQSEOPFOPOLCU-CMPLNLGQSA-N 315.395 -0.041 0 50 DBAA COC(=O)c1cc(=N)[nH]c(N2CCN(C)C3(CCOCC3)C2)n1 1857714009 HOOQDMZMINJZQP-UHFFFAOYSA-N 321.381 -0.023 0 50 DBAA Cn1c(=O)c2c(nc(SCC(=O)NC3CC3)n2C)n(C)c1=O 1442517 WJEFQNDWTGAYGV-UHFFFAOYSA-N 323.378 -0.659 0 50 DBAA NS(=O)(=O)c1ccc(CCNC(=O)CCC(=O)O)cc1 5569650 BWHDBKANFPGCIT-UHFFFAOYSA-N 300.336 -0.143 0 50 DBAA CCCn1cc(CN2CCN3C(=O)CNC(=O)[C@H]3C2)c(C)n1 65526309 GCKKBHZMLBDHFI-CYBMUJFWSA-N 305.382 -0.256 0 50 DBAA CC[C@H]1CN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)CC[C@@]1(C)O 67770828 POCQDEGTHJQPIW-XHDPSFHLSA-N 309.366 -0.374 0 50 DBAA COC[C@H](C)NC(=O)CN1CCC[C@H]1C(=O)N1CCOCC1 241884809 SXZBYGWDSUMPRW-STQMWFEESA-N 313.398 -0.539 0 50 DBAA O=S(=O)(C[C@H]1COCCO1)N1CCC2(CC1)CNCCO2 426390012 YBNHBKIOKMMYAQ-GFCCVEGCSA-N 320.411 -0.814 0 50 DBAA COc1ccc(Cl)cc1S(=O)(=O)N[C@@H]1CNC[C@H]1O 534587509 QDUVBEGWHPPXNA-RKDXNWHRSA-N 306.771 -0.040 0 50 DBAA Cc1cc(C(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)on1 1704303035 HTLPUZSXHQISAK-UWVGGRQHSA-N 317.367 -0.381 0 50 DBAA O=C(NCc1[nH]nc2ncccc12)c1cc2n(n1)CCNC2=O 1772810956 RGSLNEONQIPJDV-UHFFFAOYSA-N 311.305 -0.172 0 50 DBAA COC(=O)/C=C/C(=O)N[C@H]1CCCN(Cc2nccn2C)C1=O 1875378901 IAOITJNQJWVTSJ-QRGHLMKCSA-N 320.349 -0.244 0 50 DBAA O=C(CCc1ccc(O)nn1)N1CCC(N2CC(O)C2)CC1 2100547886 QLJBMYPCKPQBQR-UHFFFAOYSA-N 306.366 -0.218 0 50 DBAA C[C@@H](C(=O)N1CCC(c2cnn(C)c2)CC1)S(N)(=O)=O 2325773419 WDNVLTCYCHGCDV-VIFPVBQESA-N 300.384 -0.197 0 50 DBAA COCCn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C 13648217 GVZZJVUKMJZMEH-UHFFFAOYSA-N 314.367 -0.456 0 50 DBAA CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H]2O1 15277563 LIEKLUBCIPVWQD-YLJFRXORSA-N 308.294 -0.471 0 50 DBAA biogenic CNC(=O)c1cc2c(s1)CCN(C(=O)[C@H]1CNCCO1)C2 72433792 PPBIIMDUTHESGM-SNVBAGLBSA-N 309.391 -0.019 0 50 DBAA Cc1ccc(C(=O)N[C@H](C)C(=O)N2CCS(=O)(=O)CC2)o1 171648657 DEQYADJKJNHABZ-SNVBAGLBSA-N 314.363 -0.037 0 50 DBAA CN(CC(=O)N[C@@H]1CCOC[C@H]1OCCO)Cc1ccncc1 220358035 KNGOKGDFGJPQOA-HUUCEWRRSA-N 323.393 -0.204 0 50 DBAA C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCC[C@@H]2C(=O)O)C1=O 269085129 LWKCLJHZCJGMHD-YMTOWFKASA-N 309.322 -0.218 0 50 DBAA CN1CCC[C@@H]1C(=O)NCC1(NC(=O)[C@H]2CCCN2C)CC1 333724266 OKXJNTWEEOYKLW-CHWSQXEVSA-N 308.426 -0.060 0 50 DBAA CN1CC(=O)N2CCN(C(=O)NCc3ccsc3)C[C@H]2C1=O 426358283 IWVIKPUJDXVAJA-NSHDSACASA-N 322.390 -0.058 0 50 DBAA Cn1ccnc1[C@H]1N(C(=O)CN2CCNCC2=O)CC1(C)C 662756322 IXKGSNDWZYZMDK-CYBMUJFWSA-N 305.382 -0.239 0 50 DBAA N=c1nn[nH]n1CC(=O)N[C@H](c1ccccn1)C(F)(F)F 827864049 LWAYYKFDVWJWFP-MRVPVSSYSA-N 301.232 -0.100 0 50 DBAA Cc1cc2c(N3CC(NS(=O)(=O)N4CCC4)C3)nccn2n1 1414375645 MXBNIQGCOBYARZ-UHFFFAOYSA-N 322.394 -0.234 0 50 DBAA COCCn1nnc([C@H]2CN(CCCC(=O)OC)CCO2)n1 1857719750 URIBBXYTJHBMHX-LLVKDONJSA-N 313.358 -0.354 0 50 DBAA CO[C@H]1CCC[C@@H]1S(=O)(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1 1875362916 YTZGTDXOSTWRIJ-WYUUTHIRSA-N 316.383 -0.607 0 50 DBAA CCOC(=O)CC[C@@](NC(C)=O)(C(=O)OCC)c1nnn[nH]1 25756989 ASPASIYYFPNGFX-LBPRGKRZSA-N 313.314 -0.563 0 50 DBAA CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)CC1 33359590 PSSVBBRVGLATCY-LBPRGKRZSA-N 318.443 -0.721 0 50 DBAA COCCN1CCC[C@@](O)(CN(C)Cc2noc(C)n2)C1=O 67726638 MHCVZBHIXQELBT-CQSZACIVSA-N 312.370 -0.190 0 50 DBAA CN(C)S(=O)(=O)N1CC[C@H]2[C@H](CCC(=O)N2CCCO)C1 222434386 KVXWEVZFZHGDPY-NEPJUHHUSA-N 319.427 -0.512 0 50 DBAA CN1C(=O)N(C)[C@@H]2O[C@@H]3O[C@@H]4[C@@H](O[C@@H]3O[C@@H]21)N(C)C(=O)N4C 245231269 AJRIDPUDWMSBBF-DHRMIASJSA-N 314.298 -0.969 0 50 DBAA COC(=O)C1(C)CN(C(=O)[C@H](CCSC)NC(N)=O)C1 425133560 RSERNRLDGUQWES-QMMMGPOBSA-N 303.384 -0.202 0 50 DBAA O=C1CC[C@@H](NC(=O)CNCC2CC2)[C@H](C2CCNCC2)N1 576345749 NTDRRGKPYDQVKX-CJNGLKHVSA-N 308.426 -0.251 0 50 DBAA O=C(C1=C[C@@H](O)[C@@H](O)[C@H](O)C1)N1CCC[C@@H](OCC2CC2)C1 613669919 JMVDQPWBGDRZSF-KBUPBQIOSA-N 311.378 -0.183 0 50 DBAA CC(C)n1nnc(NC(=O)N2CCN(CCN(C)C)C(=O)C2)n1 933454477 CZHUOICQCYEJHK-UHFFFAOYSA-N 324.389 -0.508 0 50 DBAA Cn1nc(CN2CCCC[C@@H](N[C@@H]3CCOC3)C2=O)n(C)c1=O 952889915 OVSMQVOIYBWWPL-VXGBXAGGSA-N 323.397 -0.622 0 50 DBAA O=C(O)[C@H]1CC[C@@H](C(=O)N2CCN(CCn3cncn3)CC2)C1 1565529989 NALIYFNLGRGXEG-OLZOCXBDSA-N 321.381 -0.077 0 50 DBAA Cc1n[nH]c(C)c1CC(=O)N1CCO[C@H](c2nnn(C)n2)C1 2100482146 ADTAVPUWLVKUKU-NSHDSACASA-N 305.342 -0.307 0 50 DBAA Cc1c(S(=O)(=O)N2CCO[C@H](c3nn[nH]n3)C2)cnn1C 2356150179 PJZKLXRGIGJFPQ-QMMMGPOBSA-N 313.343 -0.996 0 50 DBAA Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(N)=O 6703585 QVTDWWIIEQGEJJ-UHFFFAOYSA-N 314.363 -0.120 0 50 DBAA COCCN(Cc1nccs1)C(=O)CN1C(=O)CNC1=O 91325598 VVIZZKYUUBRLIB-UHFFFAOYSA-N 312.351 -0.330 0 50 DBAA CN1CCN(C(=O)C2(C(N)=O)CC2)C[C@]12CCNC(=O)CC2 91872914 LQLCZWMTJFXXAQ-AWEZNQCLSA-N 308.382 -0.935 0 50 DBAA CS(=O)(=O)N1CC[C@@]2(O)CCN(Cc3ncc[nH]3)C[C@H]2C1 247538417 RHVJMVVTQYJZRY-AAEUAGOBSA-N 314.411 -0.372 0 50 DBAA CC(C)NS(=O)(=O)N1CCN(C[C@@H](O)C(F)(F)F)CC1 408011124 SGRKGZVAXKRMHI-SECBINFHSA-N 319.349 -0.230 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)N(C)C2(CO)CCC2)cn1C 585114523 HGHWVWFKOZETLG-UHFFFAOYSA-N 315.395 -0.080 0 50 DBAA CC[C@@H]1CN(C(=O)Cc2cnnn2C)C[C@@H]1N1CCOCC1 669317919 AOKIDOMCPLKBPA-OCCSQVGLSA-N 307.398 -0.073 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1C(=O)c1cc(OC)ncn1 823329979 FSUMQTGQAUBUDA-CQSZACIVSA-N 308.338 -0.148 0 50 DBAA CN(C)CCN1CCN(C[C@H]2CCC(=O)N(C)C2)CCC1=O 1775980287 XKPXJBFPFXJCCB-AWEZNQCLSA-N 310.442 -0.049 0 50 DBAA O=C(N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1)c1ccc(O)nc1 1857692900 ZBSXJXQOZVXUKO-AGIUHOORSA-N 307.350 -0.259 0 50 DBAA Cc1cc(C)n(CCC(=O)NC[C@H](O)c2nccn2C)c(=O)n1 55271883 LZSKDGXXCPCMDD-LBPRGKRZSA-N 319.365 -0.166 0 50 DBAA COc1cccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)c1 166511357 PJNGHJFOPRTRMQ-VIFPVBQESA-N 303.292 -0.099 0 50 DBAA COCC(=O)N1CCN(C)C[C@@H]1C(=O)NCc1cc(C)on1 223751741 MTEAXVNZZUGPLH-GFCCVEGCSA-N 310.354 -0.612 0 50 DBAA CS(=O)(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2nccn2C1 240707732 HQERLUKPCWBMEB-QWRGUYRKSA-N 312.395 -0.262 0 50 DBAA Cc1cc(C)n(CCNC(=O)CN2CCN(C)C2=O)c(=O)n1 426361918 JCIDPVQZZXPCCX-UHFFFAOYSA-N 307.354 -0.656 0 50 DBAA O=C1N[C@H](C(=O)NCCCc2nn[nH]n2)Cc2ccccc21 426434566 VCGHZGZUJFSGLP-NSHDSACASA-N 300.322 -0.397 0 50 DBAA O=C([C@@H]1CCCN1C1CCNCC1)N1CCN(CCCO)CC1 828752904 KHVIUMOYIHVRJP-INIZCTEOSA-N 324.469 -0.271 0 50 DBAA O=C1CN(CC(=O)N2CC(O)(c3ccc(F)cc3)C2)CCN1 909944025 GIWOIYFQWLYCCV-UHFFFAOYSA-N 307.325 -0.713 0 50 DBAA Cc1cc(C)n(CCCC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)n1 1565516878 ZBLPJCKPWQWBNW-RYUDHWBXSA-N 315.395 -0.446 0 50 DBAA C[C@@H]1CN(c2ncnc(=N[C@@H]3CCCNC3)[nH]2)C[C@@H](CCO)O1 2325796358 KXRASZSDYXMVID-JHJVBQTASA-N 322.413 -0.567 0 50 DBAA COCC1(C(=O)N2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)CCC1 65428637 GFSOKAFQRJDMGL-NSHDSACASA-N 309.366 -0.686 0 50 DBAA O=C1CNC[C@H](C(=O)NCc2ccccc2Cn2cccn2)N1 71775969 PNVJSWZGAZSUDK-CQSZACIVSA-N 313.361 -0.364 0 50 DBAA Nc1cc(N2CCN(C(=O)c3ccc[nH]3)C[C@@H](O)C2)ncn1 97413383 XVBPWQODCAUGQK-JTQLQIEISA-N 302.338 -0.290 0 50 DBAA CN(Cc1cccnc1)C(=O)CNC(=O)CNC[C@@H]1CCCO1 170678072 PRJYAUFEFZXKHZ-AWEZNQCLSA-N 320.393 -0.075 0 50 DBAA C[C@@H](C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C)n1cnnn1 220124379 MZRSFFVTPJPTHC-VIFPVBQESA-N 321.341 -0.881 0 50 DBAA CN(C[C@@H]1CN(Cc2cc[nH]n2)CCO1)c1nccn(C)c1=O 328651513 VZAAFGWTYKOFOR-CYBMUJFWSA-N 318.381 -0.159 0 50 DBAA O=C(NCC(=O)N1C[C@@H](O)C[C@@H]1CO)c1ccc(F)c(F)c1 375077272 AEVBIFPIBGFDBO-ZJUUUORDSA-N 314.288 -0.351 0 50 DBAA CS(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@@H]3O 408432545 OEBRLJNCEOXOCA-PREPNJAASA-N 323.436 -0.548 0 50 DBAA CCC(=O)NCc1cc2n(n1)CCN(C(=O)c1[nH]nnc1C)C2 426477425 PXQWSWWPELPAGO-UHFFFAOYSA-N 317.353 -0.008 0 50 DBAA COCCN1CC[C@H](NC(=O)c2c[nH]nc2[C@H]2CCNC2)C1 662451445 BBWSRVJSUVAQFZ-RYUDHWBXSA-N 307.398 -0.063 0 50 DBAA CN(C)[C@@H]1CN(c2ccnc(C(N)=O)c2)C[C@@H]1n1ccnn1 858757793 ZNVNIAZFOYDNAS-OLZOCXBDSA-N 301.354 -0.237 0 50 DBAA CCn1cc([C@@H]2OCC[C@H]2C(=O)NCc2nc(=O)o[nH]2)cn1 1875309141 TULYKYJUAJOFBX-KOLCDFICSA-N 307.310 -0.027 0 50 DBAA CC(C)CN1CCn2nc(CNC(=O)[C@H]3CNCCO3)cc2C1 82138857 UWXXMHPYWZDESX-OAHLLOKOSA-N 321.425 -0.041 0 50 DBAA O=C(Cn1cccn1)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 91645878 GYKGTOOBQDGKHM-ZIAGYGMSSA-N 308.382 -0.718 0 50 DBAA COCCOCCOCCOCCOCCP(=O)(O)O 230490804 RCTDZLSRRJVKHJ-UHFFFAOYSA-N 316.287 -0.123 0 50 DBAA CN(C[C@H]1CCCN(Cc2nnn(C)n2)C1)S(C)(=O)=O 329095285 XVADZACPMLTRTD-SNVBAGLBSA-N 302.404 -0.687 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCOC[C@@H]1c1ncon1 778950184 CBDPBHOBBOFTGM-NXEZZACHSA-N 312.351 -0.109 0 50 DBAA CCn1ncc(S(=O)(=O)NC[C@@H]2CN(C)CCN2C)c1C 823608698 UAUGTWVQKAUMFX-GFCCVEGCSA-N 315.443 -0.264 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)N2CCc3[nH]nc(O)c3CC2)C1 952854476 JIZDCLSHOUUBQU-SNVBAGLBSA-N 321.381 -0.760 0 50 DBAA O=C(O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 1857778304 WJZXODCLCFQYLF-SNVBAGLBSA-N 318.285 -0.089 0 50 DBAA Cc1cnc2nc(C(=O)N[C@]3(C(=O)O)C[C@H](O)C3(C)C)nn2c1 2325849757 ZPIFCHOABMHRKJ-RTHLEPHNSA-N 319.321 -0.223 0 50 DBAA NC(=O)CCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 2325869217 COUVOJSUZNXHSD-UHFFFAOYSA-N 302.338 -0.128 0 50 DBAA Cn1cc(C(=O)N2C[C@H](C3CC3)[C@@H](NS(C)(=O)=O)C2)cn1 91603377 DPSDXGZVKWSGBX-NEPJUHHUSA-N 312.395 -0.180 0 50 DBAA CN1CCN(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)CC1 223013357 FBEOHEMAPOEVJM-MNOVXSKESA-N 301.343 -0.798 0 50 DBAA COC(=O)c1cccc(CN2CCN3CCNC(=O)[C@H]3C2)n1 244724209 MPYAQOSIXVIIHC-CYBMUJFWSA-N 304.350 -0.516 0 50 DBAA Cc1cc(NC(=O)CN2C[C@H](O)[C@@H](N3CCOCC3)C2)no1 244874515 XCSWJXBHEMLTQL-RYUDHWBXSA-N 310.354 -0.701 0 50 DBAA CC(C)C(=O)N1CCC(C(=O)NCCc2nc(N)n[nH]2)CC1 426401873 NFXCYRMGDUOKLK-UHFFFAOYSA-N 308.386 -0.060 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)NCCn2ccnn2)cc1 679853885 OFMCVMGBSKSSLM-UHFFFAOYSA-N 309.351 -0.384 0 50 DBAA COCC1(O)CN(C(=O)CN2CCCC[C@H](OC)C2=O)C1 886077605 CJHBTHAPHJTJSB-NSHDSACASA-N 300.355 -0.766 0 50 DBAA CCc1nnc(CNC(=O)[C@H]2CCCN(CC(N)=O)C2)s1 952970797 LSNVOEHSSIXWQC-VIFPVBQESA-N 311.411 -0.086 0 50 DBAA Cc1ncnc(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c1C 1615953750 SHSXEVWWKPUACA-NEPJUHHUSA-N 314.411 -0.218 0 50 DBAA CN1CCC2(CCN(C(=O)Cn3ncn(C)c3=O)CC2)C1=O 1776002597 KDOCHBIWNWWYLA-UHFFFAOYSA-N 307.354 -0.947 0 50 DBAA CC(C)(C)[C@@H]1CC(C(=O)N2CCNS(=O)(=O)CC2)=NO1 1875299278 GFPCMNQQAXOKEN-JTQLQIEISA-N 303.384 -0.061 0 50 DBAA Cc1nc(O)cc(C(=O)NC2CN(C(=O)[C@@H]3CCCO3)C2)n1 1875332857 OCZAOQGZDVOWPB-NSHDSACASA-N 306.322 -0.390 0 50 DBAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccn2)n(C)c1=O 263668 JFVNEIOTZDPGOK-UHFFFAOYSA-N 314.305 -0.533 0 50 DBAA biogenic CNC(=O)c1cc(S(=O)(=O)NCCOC)ccc1OC 6747038 FDNGLVXTZOJKMV-UHFFFAOYSA-N 302.352 -0.021 0 50 DBAA COC(=O)c1cccc(CN2CCN3CCNC(=O)[C@@H]3C2)n1 65468823 MPYAQOSIXVIIHC-ZDUSSCGKSA-N 304.350 -0.516 0 50 DBAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC(N)=O)cc1 72156335 ZKTDHSLISKSIOQ-ZDUSSCGKSA-N 318.377 -0.713 0 50 DBAA CC1(C)SC[C@@H](C(=O)NCc2cc3n(n2)CCNC3)NC1=O 82156828 LFTKMGUBUZHJPW-NSHDSACASA-N 323.422 -0.387 0 50 DBAA CC1(C)SC[C@H](C(=O)NCc2cc3n(n2)CCNC3)NC1=O 82156830 LFTKMGUBUZHJPW-LLVKDONJSA-N 323.422 -0.387 0 50 DBAA Cc1nn(CCC(=O)NCc2noc(C(N)=O)n2)c(C)c1C 223445459 IJGARWUHRFUPES-UHFFFAOYSA-N 306.326 -0.003 0 50 DBAA COc1cccc(CN2CCN3C(=O)C(=O)NC[C@@H]3C2)c1OC 328586977 WRFLDXKDECWPAA-GFCCVEGCSA-N 319.361 -0.154 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3c(C)cnn3C)C2)C1 685942900 SPPLGINWDZGIGN-SNVBAGLBSA-N 319.365 -0.853 0 50 DBAA Nc1n[nH]c(CCNC(=O)c2nc(N)nc3c2CCCC3)n1 952968059 JJRPFRFIWZHUIH-UHFFFAOYSA-N 302.342 -0.390 0 50 DBAA Cn1ccc(CCNC(=O)c2ccnc3c(C(N)=O)cnn23)n1 1254806647 FUIYNDCHAYHYFW-UHFFFAOYSA-N 313.321 -0.466 0 50 DBAA OC1CCN([C@H]2CCN(c3ncnc4[nH]cnc34)C[C@@H]2O)CC1 1565530682 MPZZISSUMRSBRE-RYUDHWBXSA-N 318.381 -0.251 0 50 DBAA O=C(N[C@H]1C[C@H]2CO[C@H](C3CC3)CN2C1)c1c[nH]c(=O)cn1 1857722753 MXAMCSSAXIVPBO-GVXVVHGQSA-N 304.350 -0.249 0 50 DBAA CN(C)S(=O)(=O)N1CCN(c2ncnc3cnccc23)CC1 1875267499 NGVPSBBXHGQTDN-UHFFFAOYSA-N 322.394 -0.047 0 50 DBAA COc1nc(C)ncc1C(=O)NC[C@]1(CO)COC[C@@H](C)N1C 1875403368 UUWIYIFAUSEGJX-BMIGLBTASA-N 324.381 -0.395 0 50 DBAA CCOCCn1nc(C)cc1C(=O)N1CCN[C@@H](C(=O)O)C1 71774447 BFVQDIVJLWVOEH-LLVKDONJSA-N 310.354 -0.273 0 50 DBAA CC(=O)N1CCN(C(=O)CN(C)Cc2cccnc2)C[C@@H](O)C1 91635670 ZBIDWTAZYSCAEE-HNNXBMFYSA-N 320.393 -0.435 0 50 DBAA C[C@H]1CCCN(C(=O)CCN2CCCS2(=O)=O)[C@@H]1CN 179224813 LCMGULAFHKASLA-NWDGAFQWSA-N 303.428 -0.002 0 50 DBAA Cc1nc(CNC(=O)C[C@@H]2NC(=O)NC2=O)nc2c1CCCC2 216157081 JLBYLTLZCWIVQT-NSHDSACASA-N 317.349 -0.122 0 50 DBAA Cc1cn(CC(=O)N[C@H](C)Cc2ccncc2)c(=O)[nH]c1=O 218972092 RJGMOCAZVDSQQE-LLVKDONJSA-N 302.334 -0.013 0 50 DBAA CS(=O)(=O)N1CCN(c2cc(C3CC(N)C3)ncn2)CC1 222447860 HBGFTXBHYXHOQM-UHFFFAOYSA-N 311.411 -0.237 0 50 DBAA Cc1nc(C)n(C[C@H]2CN(C[C@@H](O)Cn3cccn3)CCO2)n1 229534297 OTAFWBNRFOKAJN-HUUCEWRRSA-N 320.397 -0.147 0 50 DBAA COCCS(=O)(=O)N[C@H]1CCCC[C@@H]1NS(C)(=O)=O 408240206 BHFCMIFJSNNLKN-UWVGGRQHSA-N 314.429 -0.587 0 50 DBAA Cc1c(CNC(=O)N2C[C@H]3C(=O)N(C)C(=O)[C@H]3C2)cnn1C 426412204 HBUJDFWUQRPOJV-PHIMTYICSA-N 305.338 -0.515 0 50 DBAA C[C@H]1CN(C(=O)NCCN2C(=O)CNC2=O)CC[C@@H]1C(=O)O 626753300 JVHDLVBUZZVKMG-IUCAKERBSA-N 312.326 -0.710 0 50 DBAA CC(=O)N1c2ccccc2C[C@H]1C(=O)N1C[C@H](O)C[C@H]1CO 679111550 OZGNAJRAKSGQDY-GUTXKFCHSA-N 304.346 -0.082 0 50 DBAA Cc1noc([C@H]2COCCN2C2CN(S(C)(=O)=O)C2)n1 888099335 VSAQOQKEXBLOIB-SNVBAGLBSA-N 302.356 -0.605 0 50 DBAA NC(=O)[C@@H]1CCCN(CCNS(=O)(=O)N2CCCCC2)C1 1506406427 IMQDIADWFBDPAG-GFCCVEGCSA-N 318.443 -0.496 0 50 DBAA COCCCNC(=O)CN1CCN(C(=O)C(C)(C)OC)CC1 1775996345 HPQZZPZGBGYZQL-UHFFFAOYSA-N 315.414 -0.292 0 50 DBAA Cc1c(C(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)nc2ccccn12 1940194782 PXDAJZFLOIBQOU-GZZJDILISA-N 303.318 -0.100 0 50 DBAA O=C1N[C@H](CO)C(=O)N2C[C@@H](NCc3cccc(Cl)c3)C[C@@H]12 14536737 RFEJKGUYKORJRF-XQQFMLRXSA-N 323.780 -0.110 0 50 DBAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)Nc1nc(C)ns1 55402659 MEGQOZQFCMJTAF-ZETCQYMHSA-N 313.339 -0.258 0 50 DBAA O=C(CN1CCC[C@H](O)C1)NCc1ccc2[nH]c(=O)[nH]c2c1 216539636 XRGZJNCOGFYKHV-NSHDSACASA-N 304.350 -0.071 0 50 DBAA CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1nnc(C)s1 221203985 TVHALPGTDCMGIL-NSHDSACASA-N 322.394 -0.024 0 50 DBAA CNS(=O)(=O)c1cccc(CNC(=O)[C@@H]2C[C@@H]2C(=O)O)c1 262924691 ZRRUAIAALCHYCV-MNOVXSKESA-N 312.347 -0.068 0 50 DBAA CO[C@H]1C[C@@H](CO)N(C(=O)Cc2ccc(-n3cnnn3)cc2)C1 345322036 PEKNQRLLQKBJGU-KBPBESRZSA-N 317.349 -0.187 0 50 DBAA Cc1n[nH]cc1C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 377737517 DRVMLYAGMUSOPP-ZDUSSCGKSA-N 307.398 -0.146 0 50 DBAA CO[C@@H]1[C@H]2C[C@@H]3CN(C(=O)Cn4cc(C(=O)O)nn4)[C@H]1[C@H]3C2 394293535 PWAVWVHMTLMEOW-IXZNIHDNSA-N 306.322 -0.142 0 50 DBAA O=C(NCC1CC1)[C@H]1CCCN(C(=O)C2(n3cnnn3)CC2)C1 585101388 GDLIAOGLHMFEAR-LBPRGKRZSA-N 318.381 -0.073 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(S(=O)(=O)CC3CC3)C2)C1 888097242 FYELSMFFNYVWDO-JTQLQIEISA-N 315.395 -0.995 0 50 DBAA COCCn1ccnc1CN1CCN2CCN(C)C(=O)[C@H]2C1 65507017 FAURLKRSZNNQNP-CYBMUJFWSA-N 307.398 -0.512 0 50 DBAA CS(=O)(=O)CCN1C[C@H](C2CC2)[C@@H](NC(=O)CCO)C1 92045802 UPJALGNQFKFTCQ-NEPJUHHUSA-N 304.412 -0.760 0 50 DBAA Cn1ncnc1COc1ccc(S(=O)(=O)NC2CNC2)cc1 237681989 NWYSUZANLZAEML-UHFFFAOYSA-N 323.378 -0.356 0 50 DBAA COCCn1cncc1CNC(=O)CN1C(=O)NC(=O)C1(C)C 299781944 FFWGSOPVRVMUKL-UHFFFAOYSA-N 323.353 -0.524 0 50 DBAA C[C@H](C(=O)NCc1nc(N)nc(N(C)C)n1)N1CCCCC1 426510563 BTXNGYVBBQPHIG-SNVBAGLBSA-N 307.402 0.010 0 50 DBAA CN1CC[C@]2(CCN(C(=O)CCS(=O)(=O)N(C)C)C2)C1 647035226 MJWWANJISCOQNE-ZDUSSCGKSA-N 303.428 -0.178 0 50 DBAA CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cc(C)ncc1O 1565508510 JMMOECIRVVJJPD-ONGXEEELSA-N 300.336 -0.363 0 50 DBAA CN1CCC(N2CCN(C(=O)Cc3cnc[nH]c3=O)CC2)CC1 214948102 BIVHZUKBYUYTJG-UHFFFAOYSA-N 319.409 -0.449 0 50 DBAA Cc1csc2nc(CNC(=O)C[C@H]3NC(=O)NC3=O)cn12 215896135 AIEMCYBSEGWCCN-MRVPVSSYSA-N 307.335 -0.081 0 50 DBAA CN(C)CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc(=O)n(C)n1 219033373 FKQMOVMITSFBJM-DGCLKSJQSA-N 324.381 -0.754 0 50 DBAA CC(=O)N[C@@H]1[C@H](Oc2cccc(C)c2)O[C@H](CO)[C@H](O)[C@@H]1O 245255614 JFICXQDPVXZJIH-GZBLMMOJSA-N 311.334 -0.682 0 50 DBAA COc1cc(C)c(C)cc1S(=O)(=O)N[C@@H]1CNC[C@H]1O 534587360 PJUGCIYEDXHIIF-GHMZBOCLSA-N 300.380 -0.077 0 50 DBAA COc1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)cc1CC(=O)O 761241915 AEQRMPHTDITBDT-ZETCQYMHSA-N 316.335 -0.526 0 50 DBAA CO[C@@H]1COCC[C@H]1CC(=O)NS(=O)(=O)N1CCCC1 835099552 YYEUEHVESAIMJJ-WDEREUQCSA-N 306.384 -0.115 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)N[C@H](CO)Cc2ccccc2)C1 952873591 MACVKQZDOQAIIO-GJZGRUSLSA-N 319.405 -0.097 0 50 DBAA Cn1nccc1CC(=O)N1CCN([C@]2(C(=O)O)CCOC2)CC1 1775959765 VHHRCEZBSGOJNQ-OAHLLOKOSA-N 322.365 -0.650 0 50 DBAA Cn1[nH]c(C(=O)NC2CCN(Cc3cccnc3)CC2)nc1=O 2356151499 KXPDMDYURSOIEL-UHFFFAOYSA-N 316.365 -0.102 0 50 DBAA Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C 77420 DVOWEJVZUPRTFP-UHFFFAOYSA-N 307.339 -0.750 0 50 DBAA CO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 4375866 OBVFJYUDIWPVKD-LBELIVKGSA-N 320.294 -0.855 0 50 DBAA COCC(=O)N1CCCN(Cc2cc3n(n2)CCNC3)CC1 72167339 IIEOCVBMACGTGI-UHFFFAOYSA-N 307.398 -0.333 0 50 DBAA CCN1C[C@@H](C(=O)N2CCN(Cc3noc(C)n3)CC2)CC1=O 91551782 WPRQDQPHXPJLCM-LBPRGKRZSA-N 321.381 -0.109 0 50 DBAA O=C(c1cc(=O)[nH]c(O)n1)N1CCC2(CC1)OCCC[C@@H]2O 91793923 FPNAFBPAGHUSAM-JTQLQIEISA-N 309.322 -0.378 0 50 DBAA C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C[C@H]2CCC[C@H]2C1 152812359 VUDXMSYAAAIPHE-MXWKQRLJSA-N 320.393 -0.031 0 50 DBAA C[C@@H](NC(=O)COc1ccc(-c2nnn(C)n2)cc1)C(=O)O 223224198 SBADTDHKYHUYBC-MRVPVSSYSA-N 305.294 -0.155 0 50 DBAA CC1(C)NC(=O)N(CC(=O)N2CCN([C@H]3CCOC3)CC2)C1=O 372110487 FEBCXGXHMJJADW-NSHDSACASA-N 324.381 -0.750 0 50 DBAA CS(=O)(=O)c1ccccc1C(=O)N[C@@H]1CCC(=O)NC1=O 436027726 MZKJGUKHDSKILE-SECBINFHSA-N 310.331 -0.375 0 50 DBAA CN(C)C(=O)NCC(=O)N(C)CCCCN1CCOCC1 584891075 VYOSZTBXDYUWSM-UHFFFAOYSA-N 300.403 -0.172 0 50 DBAA CN(C)CCn1nccc1NC(=O)CN1CCCC[C@@H](O)C1=O 644490897 SMPOSTNXBDPRMD-GFCCVEGCSA-N 323.397 -0.243 0 50 DBAA O=C(O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCS(=O)(=O)N1 652050652 IZXDUALHEFKPEX-GHMZBOCLSA-N 312.347 -0.510 0 50 DBAA Cc1nnnn1CCCN1CC[C@@H]2OCc3cnnn3[C@@H]2C1 1076110356 GLXVDWILRZSTOW-OLZOCXBDSA-N 304.358 -0.191 0 50 DBAA COC(=O)c1cc(S(=O)(=O)N(C)CCn2cccn2)n[nH]1 1463102266 QBBKAJIUQSAZJD-UHFFFAOYSA-N 313.339 -0.287 0 50 DBAA Nc1nc2c(s1)CN(C(=O)CC[C@H]1NC(=O)NC1=O)CC2 91351166 WAHSQJPTTBAESB-SSDOTTSWSA-N 309.351 -0.402 0 50 DBAA CS(=O)(=O)CCN1CC[C@]2(CCCN(CCO)C2=O)C1 91625349 FSUWMDMVDIGQRT-CYBMUJFWSA-N 304.412 -0.662 0 50 DBAA C[C@@H]1CNCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 193355939 NTVWJSAGLDHDHX-MRVPVSSYSA-N 324.362 -0.801 0 50 DBAA CCc1nc(CN2CCO[C@H](c3nnnn3CCOC)C2)n[nH]1 252488536 IUKWKQOUIJQEFV-JTQLQIEISA-N 322.373 -0.427 0 50 DBAA CNC(=O)C1CN(C(=O)[C@@](C)(O)Cn2c(C)cccc2=O)C1 280353498 QZATXNBFRGHPFI-HNNXBMFYSA-N 307.350 -0.888 0 50 DBAA Cn1cc([C@@H]2CN(CCN3CCOCC3)C[C@@H]2CC(=O)O)nn1 299772468 YVAZVIGTDISYKK-QWHCGFSZSA-N 323.397 -0.363 0 50 DBAA CN1CCO[C@H](CN(CC2CC2)C(=O)Cn2ncn(C)c2=O)C1 328628080 GYDLBPNQAQYSHA-ZDUSSCGKSA-N 323.397 -0.849 0 50 DBAA NC(=O)c1cccnc1N1CCN(C(=O)N[C@H]2CCOC2)CC1 337699213 VKZZKMAQSMIHKF-NSHDSACASA-N 319.365 -0.199 0 50 DBAA COCC1(O)CN(C(=O)CN2CCCC[C@@H](OC)C2=O)C1 886077604 CJHBTHAPHJTJSB-LLVKDONJSA-N 300.355 -0.766 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCc1cn[nH]c1)C2 952848014 FDGLYCHLHAZNRE-DOMZBBRYSA-N 306.366 -0.047 0 50 DBAA CC(C)(C)NC(=O)CN1CCN(C(=O)c2cc(N)n[nH]2)CC1 1506395549 KDAIKVWLAXTGIU-UHFFFAOYSA-N 308.386 -0.336 0 50 DBAA O=C(O)CO[C@H]1COCC[C@@H]1NC(=O)c1nc2ncccc2[nH]1 1565528920 SVZDKOYBMJISKH-WPRPVWTQSA-N 320.305 -0.054 0 50 DBAA O=C(O)CN1C[C@@H]2COC[C@H](C1)N(C(=O)CCn1cccn1)C2 1772701913 IDDIGCPDURCWNI-STQMWFEESA-N 322.365 -0.483 0 50 DBAA COc1nc2c(cc1C(=O)N[C@H]1CCO[C@H](CO)[C@H]1O)CCC2 1857679144 XUKGHXQITNGVNT-MJBXVCDLSA-N 322.361 -0.181 0 50 DBAA NS(=O)(=O)C1CCN(C(=O)[C@@H]2CCn3nccc3C2)CC1 1857715505 VDEAJEYUSWBSHJ-SNVBAGLBSA-N 312.395 -0.275 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1cn3cccnc3n1)C2 1875240820 GQCHLMUREMXTMQ-ZJUUUORDSA-N 301.306 -0.684 0 50 DBAA C[C@H]1COC[C@H]2CN(C(=O)CSc3nncn3C)CCN12 1875248486 TZESNTCPCXCNQL-WDEREUQCSA-N 311.411 -0.161 0 50 DBAA CCOCC(=O)N[C@@H]1C[C@H](C(=O)NCc2cc[nH]n2)C[C@H]1O 1940197335 IPFKDZYMDYYLKA-MVWJERBFSA-N 310.354 -0.682 0 50 DBAA COc1nc(C(=O)N2C[C@@H](O)[C@H](Cc3cc(C)no3)C2)nn1C 2100539699 UXBOVUNRXSUOAQ-MWLCHTKSSA-N 321.337 -0.204 0 50 DBAA CC1(C)O[C@@H]2[C@H](C(=O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 5482285 RRTBBKSJPNRFCG-PRKAOEEVSA-N 321.293 -0.089 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1S(=O)(=O)c1ccccc1OC 67871819 ZZPDBCLFFJGHCN-UWVGGRQHSA-N 313.379 -0.469 0 50 DBAA Cc1nc(N)sc1CC(=O)N1CCO[C@@H](C(=O)N(C)C)C1 584897080 NPVXOODEIIJSDB-SECBINFHSA-N 312.395 -0.108 0 50 DBAA CCS(=O)(=O)N1CCC[C@H](C(=O)N2CC([C@H](C)O)C2)C1 585131581 ZQSKIFHOUAJCKM-QWRGUYRKSA-N 304.412 -0.113 0 50 DBAA C[C@H]1C(=O)N(CCN(C)C)CN1C(=O)[C@]1(C)CCC(=O)NC1 606445517 KHTDZLTULMAFSY-XHDPSFHLSA-N 310.398 -0.519 0 50 DBAA CNS(=O)(=O)c1ccc(CN2C[C@@H](CO)[C@@H](O)C2)cc1 660775727 SDIKNZZOQRWBQK-AAEUAGOBSA-N 300.380 -0.620 0 50 DBAA C[C@H](C(=O)Nc1nncn1C)N1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 1466770190 LNSJDCAIQLAYCS-VFCFLDTKSA-N 319.321 -0.696 0 50 DBAA O=C(O)CN1C[C@@H]2COC[C@H](C1)N(CCCn1cccn1)C2 1772702379 SCPXUMXFBMCVNL-KBPBESRZSA-N 308.382 -0.010 0 50 DBAA O=C(NCC(O)(CO)CO)c1ccc(Cn2cccn2)cc1 1775997117 WBHVVEARUZNFNH-UHFFFAOYSA-N 305.334 -0.623 0 50 DBAA COc1nc(C(=O)N2CCc3nc(C)nc(O)c3CC2)nn1C 2356140219 ZEZFYBNRHOCMKF-UHFFFAOYSA-N 318.337 -0.131 0 50 DBAA NS(=O)(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 356377 FJGRMFRHBUTNNP-SECBINFHSA-N 320.392 -0.209 0 50 DBAA O=C(C[C@@H]1NC(=O)NC1=O)NCCc1cn2ccsc2n1 216099611 RKEYATZKSQLDPY-QMMMGPOBSA-N 307.335 -0.347 0 50 DBAA O=C(CCN1C[C@@H](O)C[C@@H]1CO)NC(=O)NCc1ccccc1 274149897 IPBNGWVJAWPHQO-KGLIPLIRSA-N 321.377 -0.170 0 50 DBAA CC(=O)N1CSC[C@H]1C(=O)N1CCO[C@H](CC(=O)O)C1 299748012 FULNWSCOOMFEML-ZJUUUORDSA-N 302.352 -0.390 0 50 DBAA CN(C)c1ncc(CNC(=O)CN2CCCC[C@H](O)C2=O)n1C 644360301 JZRHIYLOIIXISD-LBPRGKRZSA-N 323.397 -0.524 0 50 DBAA O=C(c1cn2c(n1)CCNCC2)N1CCC(N2CC(O)C2)CC1 2100544771 JCDMDOVQWYMQOU-UHFFFAOYSA-N 319.409 -0.690 0 50 DBAA O=C(c1cn(C[C@H]2CCCNC2)nn1)N1C[C@@H]2CC[C@H](C1)N2 67515561 BBQXFRGDIVOWFQ-RWMBFGLXSA-N 304.398 -0.146 0 50 DBAA Cn1cc2ncn(CCN3CCC[C@H](C(N)=O)C3)c(=O)c2n1 72153271 DOICJLZELIJCKE-JTQLQIEISA-N 304.354 -0.673 0 50 DBAA Cc1nnnn1CCC(=O)N1CCC(N2CCC[C@@H](O)C2)CC1 72478774 DILJHIQJWNANTA-CQSZACIVSA-N 322.413 -0.181 0 50 DBAA O=C(CCc1cc2n(n1)CCNC2)NCCSc1cn[nH]n1 72480061 FBBYUBKCWIOIFH-UHFFFAOYSA-N 321.410 -0.055 0 50 DBAA COC(=O)CNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O 206232029 UZJOAKDVICYXFI-SNVBAGLBSA-N 305.290 -0.584 0 50 DBAA COc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2OC)c1O 216471629 NBOULQLGLDYWIP-MWLCHTKSSA-N 315.347 -0.057 0 50 DBAA CCn1nc(C)c(C(=O)N2CCC3(CC2)N=C(N)NC3=O)c1C 299778751 HKPUUQSXKPUXCM-UHFFFAOYSA-N 318.381 -0.061 0 50 DBAA CC(C)n1nnnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 952848171 CQXGIJBYKPJRNF-UHFFFAOYSA-N 307.358 -0.819 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)N[C@@H]2CCc3n[nH]cc3C2)C1 952868681 RJOUHQFVEHRXST-CMPLNLGQSA-N 305.382 -0.420 0 50 DBAA O=C(N[C@H]1CCCN2CCC[C@@H]12)c1cc2n(n1)CCNC2=O 1772809375 VHYCDEDKLPZJBN-JQWIXIFHSA-N 303.366 -0.017 0 50 DBAA O=C(O)CONS(=O)(=O)c1cccc(C(=O)NC2CC2)c1 1875253785 NTWWJVGNNXDEFU-UHFFFAOYSA-N 314.319 -0.127 0 50 DBAA Cc1cc(CNC(=O)C(=O)N(C)CCN2CCCC2=O)n[nH]1 2325726350 FLZUARNNWDUVGU-UHFFFAOYSA-N 307.354 -0.585 0 50 DBAA CCn1ncc(C(=O)NC)c1NC(=O)[C@@H]1CCS(=O)(=O)C1 2356147854 TXARUJASLNCKLJ-MRVPVSSYSA-N 314.367 -0.364 0 50 DBAA Cn1ncc2c(=O)n(C[C@H](O)COc3ccccc3)nnc21 133056794 BJNVZIIORZPMCJ-JTQLQIEISA-N 301.306 -0.035 0 50 DBAA O=C1[C@@H]2CCCN2C(=O)N1CN1CCN(c2ncccn2)CC1 206065031 SPWSOVSCRHDABQ-LBPRGKRZSA-N 316.365 -0.017 0 50 DBAA Cc1ccn(CCC(=O)N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)n1 299762880 CZMYBZBRUMNSDX-GJZGRUSLSA-N 321.425 -0.599 0 50 DBAA Cn1ccnc(N2CCC[C@@](O)(C(=O)N3CCCC3)C2)c1=O 408035201 JROLAYUHVBHFIF-HNNXBMFYSA-N 306.366 -0.266 0 50 DBAA Cn1cc(O[C@@H]2CN(CC(=O)NCc3ccco3)C[C@H]2O)cn1 625622752 OOGJRDXACFXSTO-ZIAGYGMSSA-N 320.349 -0.247 0 50 DBAA O=C(O)[C@@H](NC(=O)N1CCN(CCn2cncn2)CC1)C1CC1 827946613 ICCUTBKTWPBQIZ-LBPRGKRZSA-N 322.369 -0.532 0 50 DBAA O=C1NC(=O)[C@@](CNC(=O)C2(C(=O)O)CC2)(c2ccccc2)N1 1875346001 PIIMMYOUPLBVTL-OAHLLOKOSA-N 317.301 -0.298 0 50 DBAA Cn1nnc([C@@H]2CN(C(=O)c3ccc4c[nH]nc4n3)CCO2)n1 2100482911 GFCYRJHMRFQGME-JTQLQIEISA-N 314.309 -0.305 0 50 DBAA CN1CC[C@H](O)[C@H](C(=O)NCc2cccnc2-n2cncn2)C1 2356156814 SEJSHDRALAYCSQ-OLZOCXBDSA-N 316.365 -0.409 0 50 DBAA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14687166 IHNHAHWGVLXCCI-NDBYEHHHSA-N 318.278 -0.299 0 50 DBAA in-vitro COc1cccc(C(=O)N[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)c1C 65410469 SAEAJZZBRZENIS-PWSUYJOCSA-N 317.345 -0.167 0 50 DBAA O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1ccc2c(c1)no[n+]2[O-] 65470109 BFADFWRUCOLIDI-ZJUUUORDSA-N 302.290 -0.046 0 50 DBAA Cc1c(-c2cc(C(=O)NC[C@@]3(O)CCNC3)no2)cnn1C 72169289 ANDSWZCAJRIDAK-CQSZACIVSA-N 305.338 -0.162 0 50 DBAA Cc1cccnc1N1CCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1 77287463 LRDXTEOTQQWGHV-LLVKDONJSA-N 317.349 -0.363 0 50 DBAA O=C1CN(c2ccc(C(=O)N[C@@H]3CCOC[C@H]3O)cc2)C(=O)N1 223229146 JYELGPXIUKGYKG-VXGBXAGGSA-N 319.317 -0.378 0 50 DBAA O=C(O)[C@@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O 253530810 KUYNOZVWCFXSNE-YGEZULPYSA-N 309.274 -0.561 0 50 DBAA CN(C)S(=O)(=O)CCNC(=O)Nc1ccc2[nH]nnc2c1 299785337 XVYILYOTVSPRNB-UHFFFAOYSA-N 312.355 -0.029 0 50 DBAA COCCS(=O)(=O)NC[C@@H]1C[C@H](F)CN1c1cccnn1 374446687 LWBIYJYZNBGKDK-QWRGUYRKSA-N 318.374 -0.041 0 50 DBAA CC(=O)NC1CN(C(=O)NC[C@H](n2cncn2)C(F)(F)F)C1 633438288 UUSVFEYBUSDKRI-VIFPVBQESA-N 320.275 -0.089 0 50 DBAA CCn1cncc1CN1CCN([C@]2(C(N)=O)CCOC2)CC1 886026744 SVECPXFXYDIAED-OAHLLOKOSA-N 307.398 -0.335 0 50 DBAA CCCn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 20354908 UUNSOILUNAIDHK-UHFFFAOYSA-N 307.354 -0.335 0 50 DBAA CS(=O)(=O)NCC(=O)NCc1noc(-c2cccs2)n1 49465455 ZZKXBVADZNCRJD-UHFFFAOYSA-N 316.364 -0.037 0 50 DBAA CNS(=O)(=O)CCNC(=O)CCC(=O)NC1CCCC1 55099184 VDZDBUNZKPGPHY-UHFFFAOYSA-N 305.400 -0.509 0 50 DBAA CN1C[C@@H](NC(=O)N2CCN(c3ncccn3)CC2)CCC1=O 265837167 WCWNYYHNOXKCSK-LBPRGKRZSA-N 318.381 -0.071 0 50 DBAA CN(C[C@@H]1CCCN(Cc2nnn(C)n2)C1)S(C)(=O)=O 329095284 XVADZACPMLTRTD-JTQLQIEISA-N 302.404 -0.687 0 50 DBAA O=C(c1cnc(O)[nH]1)N1CCCO[C@@H](CN2CCOCC2)C1 584899645 OPAQHGITPYKZGQ-NSHDSACASA-N 310.354 -0.321 0 50 DBAA O=C(N[C@H]1CCC[C@@H]1CCO)C(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 898024837 YJGSWYXSHINWKC-BJJPWKGXSA-N 310.394 -0.117 0 50 DBAA O=C(NCc1nnc2ccccn12)c1cc(-n2cnnn2)n[nH]1 1857666411 NWKKBWWNSNOXCC-UHFFFAOYSA-N 310.281 -0.642 0 50 DBAA Cn1ccnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C 120312 QRGJPBXTGBFVCC-UHFFFAOYSA-N 306.351 -0.145 0 50 DBAA COc1ccc2c(c1)OC[C@@H](NC(=O)Cn1ncn(C)c1=O)C2 240555596 GWNRUELFDFFHAS-NSHDSACASA-N 318.333 -0.290 0 50 DBAA Cn1cncc1C(=O)NCCN1CCN(c2ncccn2)CC1 299762956 XFJWRSBGJCSKJJ-UHFFFAOYSA-N 315.381 -0.238 0 50 DBAA CN(C)C(=O)CN1CCCN(C(=O)CCc2cn[nH]c2)CC1 299786098 VWTYUGGEZYRUEW-UHFFFAOYSA-N 307.398 -0.035 0 50 DBAA CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)N1CCOCC1 408068731 AJXJYACXRHHMIG-NSHDSACASA-N 305.400 -0.158 0 50 DBAA O=C(NCc1ccn2ccnc2c1)[C@H]1CC(=O)N(C2CNC2)C1 1616038050 FHLFCNGFQCJFLC-LBPRGKRZSA-N 313.361 -0.229 0 50 DBAA O=C(O)CCc1cc2n(n1)CCN(C(=O)[C@@H]1CNCCO1)C2 72447918 BQMPOOYBWUCMPS-LBPRGKRZSA-N 308.338 -0.769 0 50 DBAA O=C(Cc1cccc(O)c1)N1C[C@H](O)[C@@H](N2CCOCC2)C1 219351197 MIBIQTNEODCCLP-GJZGRUSLSA-N 306.362 -0.161 0 50 DBAA C[C@H]1CN(c2nc3c(c(O)nc(=O)n3C)n2C)[C@H](C)CN1C 408435863 QUQHCZPXFDCMFU-DTWKUNHWSA-N 306.370 -0.099 0 50 DBAA CC1=C(S(=O)(=O)N[C@H]2CCNC[C@H]2C)CS(=O)(=O)C1 1565527851 DFHHNLXJGNGGJN-SCZZXKLOSA-N 308.425 -0.394 0 50 DBAA Cc1nc(N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c2[nH]ccc2n1 1857688036 QGUFAZYDJYVWIH-LLVKDONJSA-N 314.349 -0.244 0 50 DBAA CN1C[C@@H](O)C[C@]1(C)C(=O)N[C@H]1CCN(c2ccncn2)C1 1875405363 DXYULIVIPDMZTB-SLEUVZQESA-N 305.382 -0.373 0 50 DBAA O=C(O)Cn1cc(C[C@@H](O)C(=O)NCc2cccs2)nn1 2332239350 JBBBNZOVDMGXEG-SNVBAGLBSA-N 310.335 -0.356 0 50 DBAA Cc1ccn2c(C(=O)NC[C@@H](O)c3cccc(O)n3)nnc2n1 2356135390 BUBLZAHKHJANOB-SNVBAGLBSA-N 314.305 -0.003 0 50 DBAA CN1CC[C@@H](O)[C@H](C(=O)NCc2nc(-c3cnccn3)n[nH]2)C1 2356157223 FXJDGBWAEYOUOB-MWLCHTKSSA-N 317.353 -0.810 0 50 DBAA CCOC(=O)C1=NO[C@H](Cn2cc(C(C)=O)c(=O)[nH]c2=O)C1 170241 LUPMVUALZPKLAU-QMMMGPOBSA-N 309.278 -0.553 0 50 DBAA C[C@H]1CN([C@H](C)C(=O)NCCN(C)S(C)(=O)=O)C[C@@H](C)O1 71721486 FPNBJCPQJRRMLF-GRYCIOLGSA-N 321.443 -0.508 0 50 DBAA C[C@@H]1CN(C(=O)CCN(C)S(C)(=O)=O)C[C@@]1(O)C1CC1 91426229 KTINJQSTKKYVSF-MFKMUULPSA-N 304.412 -0.113 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(C(=O)COc2cccnc2)CCO1 276160529 ATNRCRLHFYOHMS-CYBMUJFWSA-N 322.365 -0.895 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(C(=O)c2cc(Cl)c[nH]2)CCO1 276242694 FMARVFPMZCVQBE-SNVBAGLBSA-N 314.773 -0.074 0 50 DBAA C[C@@H]1CCNC(=O)[C@H]1NC(=O)COc1ccc(C(N)=O)cc1 282312923 ZUPVXKLGXIYDDL-RNCFNFMXSA-N 305.334 -0.195 0 50 DBAA CCOc1ccncc1S(=O)(=O)N[C@@H]1CC(=O)N(C)C1=O 296003912 MGWZSRLSLAIYBC-MRVPVSSYSA-N 313.335 -0.484 0 50 DBAA Cc1ccnn1CCC(=O)N1CC[C@H](CS(N)(=O)=O)C1 299785485 RYIFSPSVWYSIHU-NSHDSACASA-N 300.384 -0.281 0 50 DBAA NC(=O)c1ccccc1CC(=O)N1CCN2CCOC[C@@H]2C1 365211330 BBVQMMNTXFISHH-ZDUSSCGKSA-N 303.362 -0.129 0 50 DBAA CCc1nc(CCNC(=O)N2C[C@@H](CO)C[C@@H](CO)C2)no1 584891218 WKZWVUBLDNLMKR-PHIMTYICSA-N 312.370 -0.193 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1C(=O)c1cnc(C)nc1N 585110729 JWKYUEQMJTWXFL-CQSZACIVSA-N 307.354 -0.266 0 50 DBAA Cn1cnc(S(=O)(=O)NCCCN2CCCC[C@@H]2CO)c1 670434603 GBGCYMMRKFDHIX-GFCCVEGCSA-N 316.427 -0.065 0 50 DBAA CN(C)CC(=O)N1CCN(C(=O)c2cncc(N(C)C)c2)CC1 1615615136 UCSXIPIMRVGVTP-UHFFFAOYSA-N 319.409 -0.006 0 50 DBAA Cc1n[nH]c(C)c1S(=O)(=O)N1CC[C@@]2(CNC(=O)CO2)C1 1772807722 SZTJIZDELYLZAH-GFCCVEGCSA-N 314.367 -0.694 0 50 DBAA C[C@@H]1CN(C)C[C@@H](C(=O)N2CCc3c(O)nc(O)nc3C2)O1 1875306864 DVMCAQZURFVTGD-KCJUWKMLSA-N 308.338 -0.508 0 50 DBAA CN1C[C@H](O)C[C@]1(C)C(=O)N[C@H]1CCN(c2ccncn2)C1 1875405364 DXYULIVIPDMZTB-YWPYICTPSA-N 305.382 -0.373 0 50 DBAA Cc1cc(NCCNC(=O)N=c2[nH]ncs2)n2ncnc2n1 2325747090 NHBYAFPMDSLHFF-UHFFFAOYSA-N 319.354 -0.060 0 50 DBAA COCc1ncc2c(n1)CCN(C[C@H](O)CN1CCOCC1)C2 639911077 VAIHRDFBYHIARH-CQSZACIVSA-N 322.409 -0.326 0 50 DBAA CCS(=O)(=O)N1CCN(C(=O)Cn2nc(C)cc2N)CC1 952990062 VOGYWARQUKGJBV-UHFFFAOYSA-N 315.399 -0.732 0 50 DBAA Nc1nccnc1C(=O)NC[C@H](O)CNC(=O)c1cccs1 1376476360 JSGCTVKEVGYMSY-MRVPVSSYSA-N 321.362 -0.359 0 50 DBAA OC[C@]1(CN=c2ncnc3[nH][nH]cc2-3)COC[C@@H]2CCCN21 1775291546 FQXBRLGPBRXNAD-IINYFYTJSA-N 304.354 -0.636 0 50 DBAA CN1C(=O)Cc2cc(C(=O)N[C@@H]3CCC(=O)NC3=O)ccc21 1857798284 ZSPGHXDXIMIFSJ-SNVBAGLBSA-N 301.302 -0.260 0 50 DBAA COc1nc(C(=O)NCc2cccnc2-n2cncn2)nn1C 2356162762 JFDHUCSHAQUZKP-UHFFFAOYSA-N 314.309 -0.271 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cc1cn2ccsc2n1 67675505 DQGNQLZXHZJRTO-SCZZXKLOSA-N 307.379 -0.388 0 50 DBAA O=C1NCCN2CCN(Cc3ccc(-n4cncn4)cc3)C[C@H]12 106267921 WUDBDHCWEBRARU-OAHLLOKOSA-N 312.377 -0.117 0 50 DBAA O=C1CNCCN1CC(=O)N1CCC[C@@H]1CN1CCCCC1 238079831 YEDDGPFLLQLYOG-CQSZACIVSA-N 308.426 -0.105 0 50 DBAA CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C(=O)O)c1)C(N)=O 357696254 FZXSMCHGJUKMNT-SECBINFHSA-N 316.335 -0.064 0 50 DBAA CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(=O)on2C)C1 585131170 NPWQOHCZQGGOQG-VIFPVBQESA-N 317.367 -0.022 0 50 DBAA CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)C1(C(=O)O)CC=CC1 663126978 FCPNAVWSHYTEIU-IUCAKERBSA-N 303.336 -0.664 0 50 DBAA O=C(O)[C@]1(N2CCN(Cc3nnnn3C3CC3)CC2)CCOC1 886072007 WYJJXYNXPNCWEO-AWEZNQCLSA-N 322.369 -0.631 0 50 DBAA COc1c(C(=O)N2C[C@@H]3COCC[C@]3(C(N)=O)C2)c(C)nn1C 952849797 GQRHURHYSIKQEM-BMIGLBTASA-N 322.365 -0.299 0 50 DBAA CS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CC(=O)N[C@@H]3C2)cc1 1857672264 FMTRMLQSCIZLDA-WCQYABFASA-N 322.386 -0.021 0 50 DBAA Cc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)NCCNC2=O 67955490 PFTHANFNLWJQOB-UHFFFAOYSA-N 305.382 -0.350 0 50 DBAA CN(C)CCO[C@H]1COCC[C@@H]1NC(=O)c1ccc(=O)n(C)c1 1565514708 UUVZLFRTMUKZHU-KBPBESRZSA-N 323.393 -0.149 0 50 DBAA Cn1nnc([C@H]2CN(C(=O)CCc3ccc(O)nn3)CCO2)n1 2100543680 XCRJAHAZOHJZGI-SNVBAGLBSA-N 319.325 -0.762 0 50 DBAA CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O 3956715 SKOZFDIGKDPQBO-RYPNDVFKSA-N 311.334 -0.853 0 50 DBAA biogenic,in-vitro CN1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)CC1 12422737 NDGDSDNPYPCMQM-UHFFFAOYSA-N 322.390 -0.314 0 50 DBAA O=C1CNC[C@@H](C(=O)NCc2ccccc2Cn2cccn2)N1 71775968 PNVJSWZGAZSUDK-AWEZNQCLSA-N 313.361 -0.364 0 50 DBAA Nc1nc2c(c(N3CC(N4CCOCC4)C3)n1)CCNCC2 72476096 CCRRJNLBNYTACB-UHFFFAOYSA-N 304.398 -0.732 0 50 DBAA CNS(=O)(=O)CCNC(=O)c1cc(C)c(C)n(C)c1=O 426582875 SMCKSBWQLGVGOJ-UHFFFAOYSA-N 301.368 -0.719 0 50 DBAA CN(CCNC(=O)c1nnc(O)c2ccccc12)S(C)(=O)=O 1506427552 KTDLYVNVDYPFRV-UHFFFAOYSA-N 324.362 -0.043 0 50 DBAA CCNC(=O)c1ccc(N2CCN(C(C)=O)C[C@@H](O)C2)nc1 1704337675 CPAQFAFKIRVHDZ-CYBMUJFWSA-N 306.366 -0.139 0 50 DBAA Cc1cnc(C)c(N2CCN(C(=O)c3nc(=O)n(C)[nH]3)CC2)n1 1940195174 HNCVEOMTUGPMPI-UHFFFAOYSA-N 317.353 -0.522 0 50 DBAA Cc1cc(C)nc(-n2[nH]c(C(=O)N3CCNCC3)cc2=O)n1 2325795196 OQIYCEGWMVVNHM-UHFFFAOYSA-N 302.338 -0.382 0 50 DBAA Cc1ccc(C(=O)N2CCN3C(=O)[C@H](CO)NC(=O)[C@H]3C2)cc1 14541170 QNOMYTLYZNYHTI-QWHCGFSZSA-N 317.345 -0.861 0 50 DBAA Cn1cnnc1CCC(=O)N1CCN(c2ncccn2)CC1 97785254 RRXAJYQTWUVQQP-UHFFFAOYSA-N 301.354 -0.114 0 50 DBAA Cn1c(CN2C[C@@H](CO)C[C@@H](CO)C2)nnc1[C@H]1C[C@H](N)C1 244724006 MLWNQZHEMQGDFI-WNGYAQOMSA-N 309.414 -0.558 0 50 DBAA CN1CCN(C)[C@@H](CC(=O)NCc2cnn3cccnc23)C1 244899303 ZHKGJFAVIJQLGK-ZDUSSCGKSA-N 302.382 -0.019 0 50 DBAA CN(CCC(=O)O)S(=O)(=O)c1ccc(S(C)(=O)=O)nc1 262429954 DTQQWGXNFVLSLS-UHFFFAOYSA-N 322.364 -0.420 0 50 DBAA O=C(O)[C@H]1CN(C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)CCO1 262935138 GVZICYCJRGECQV-ZYHUDNBSSA-N 322.317 -0.060 0 50 DBAA COCCc1nc(CNC(=O)CN(C)C2CCNCC2)no1 534576257 ZXJTYDAJQNMVKL-UHFFFAOYSA-N 311.386 -0.442 0 50 DBAA CN(C)S(=O)(=O)CCCN1CCC2(CC1)CNC(=O)O2 782005305 XRIRPKLXVILTQX-UHFFFAOYSA-N 305.400 -0.158 0 50 DBAA CN(C)C[C@@]12CNC[C@@H]1CN(C(=O)c1nc3ncccn3n1)C2 1772712530 RIRLWHOFPOTEAE-IAQYHMDHSA-N 315.381 -0.653 0 50 DBAA CN1C[C@H](CN2CCC(CS(N)(=O)=O)CC2)CCC1=O 1800411968 RMKABTLNHFGHNP-GFCCVEGCSA-N 303.428 -0.145 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)CN2CCCC2=O)CC12CCOCC2 1857694746 VVARFMJMELPQMM-NSHDSACASA-N 310.350 -0.051 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1ccc3c[nH]nc3n1)C2 1857735474 PHSWWNKQUDBMAD-ZJUUUORDSA-N 301.306 -0.455 0 50 DBAA CCOC(=O)c1[nH]cnc1C(=O)N1CCS(=O)(=O)CC1 215048361 WAVDQTXGOCKQPK-UHFFFAOYSA-N 301.324 -0.543 0 50 DBAA Cc1csc2nc(CNC(=O)C[C@@H]3NC(=O)NC3=O)cn12 215896184 AIEMCYBSEGWCCN-QMMMGPOBSA-N 307.335 -0.081 0 50 DBAA COC(=O)[C@]12[C@H]3C(=O)C[C@H]4[C@@H]3[C@H]3[C@H]1CC(=O)[C@H]3[C@@]42C(=O)OC 247817343 GNARKDOQZRLEEJ-KUNWUBHVSA-N 304.298 -0.011 0 50 DBAA O=C(C1CC1)N1CCN(Cc2c[nH]cn2)[C@@H]2CS(=O)(=O)C[C@@H]21 247826024 JDMIQTXLTKZBAJ-OLZOCXBDSA-N 324.406 -0.371 0 50 DBAA CCCn1nnnc1CN1CCC[C@H]([C@]2(C)NC(=O)NC2=O)C1 257366367 VCTCQSDSKDKQNG-HZMBPMFUSA-N 321.385 -0.107 0 50 DBAA CCC(=O)N1CCN(C(=O)CCC(=O)N2CCC(O)CC2)C1 333370578 FNAVRMUCFHKRLT-UHFFFAOYSA-N 311.382 -0.212 0 50 DBAA Cn1nc2n(c1=O)CCN(C(=O)[C@H](O)CCc1ccccc1)C2 362431414 IJWOVRQAFUSJNG-CYBMUJFWSA-N 316.361 -0.082 0 50 DBAA CN(C)[C@@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1n1ccnn1 685940099 QEBYYAPKRLLLAB-NEPJUHHUSA-N 304.358 -0.727 0 50 DBAA CC(C)N1CCCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 952976345 ROCVWXXLTAAACG-LBPRGKRZSA-N 324.468 -0.081 0 50 DBAA C[C@H]1Cn2nccc2CN1C(=O)C(=O)N1CC[C@@]2(CCCN2)C1 1875286137 MMXFXKHTAUZCSS-LRDDRELGSA-N 317.393 -0.032 0 50 DBAA O=C(Cn1ncc(=O)c2ccccc21)N1CCNC(=O)C12CC2 2325794550 HAGJBCZDGGIYSI-UHFFFAOYSA-N 312.329 -0.113 0 50 DBAA CN(CCO)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1 72174627 NDZYJNMNTXSJSJ-AWEZNQCLSA-N 305.378 -0.172 0 50 DBAA O=C1CN(c2ccc(C(=O)N3CCOC[C@@H](O)C3)cc2)C(=O)N1 77302707 WEQJDOHPNYHMIH-LBPRGKRZSA-N 319.317 -0.424 0 50 DBAA CSCCC(=O)N1C[C@H]2CN(CCO)C[C@@]2(C(=O)O)C1 91679728 XAILBJAGYOKFLL-ZWNOBZJWSA-N 302.396 -0.423 0 50 DBAA Cc1nc(CN2CCN(C)[C@@]3(CCNC(=O)CC3)C2)n(C)n1 91736435 NHAANTJNKLGHOP-HNNXBMFYSA-N 306.414 -0.090 0 50 DBAA Cn1cnc2c1c(=O)n(CC(=O)NCC(F)(F)F)c(=O)n2C 138306914 AODNJJICBJFYHX-UHFFFAOYSA-N 319.243 -0.888 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCCN(c2ncccn2)CC1 215481316 WGRNVLQLUKUZFY-UHFFFAOYSA-N 318.337 -0.933 0 50 DBAA O=C(CN1CCCCCC1=O)N1CCN(Cc2nnc[nH]2)CC1 220320823 VPMOYVHRJYPJFN-UHFFFAOYSA-N 320.397 -0.149 0 50 DBAA CNC(=O)c1noc(CNC(=O)c2cnc(NC(C)C)nc2)n1 299794332 ISXVNZWUTGPZAK-UHFFFAOYSA-N 319.325 -0.031 0 50 DBAA CC(C)[C@H](NC(=O)NCCNS(C)(=O)=O)c1nccn1C 534647324 HERCYWFHRLFJBM-JTQLQIEISA-N 317.415 -0.034 0 50 DBAA CN1CC2(CCN(c3nc(N)nc4[nH]cnc34)CC2)OCC1=O 1775978709 UYIUHYZCVIARND-UHFFFAOYSA-N 317.353 -0.237 0 50 DBAA C[C@H](N)CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1 195298875 MDLJVXVXXGMPDJ-ZETCQYMHSA-N 310.372 -0.145 0 50 DBAA CN1CCN(CC2(CNC(=O)c3cnc(O)cn3)CC2)CC1 299798366 RFHDPNPJVGZRJX-UHFFFAOYSA-N 305.382 -0.060 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CC(C)=NO2)cn1 585087859 YAAMAXYWIIAFDV-JTQLQIEISA-N 312.351 -0.116 0 50 DBAA O=C(CN1CCCC[C@H](O)C1=O)N1CC(=O)N(CC2CC2)C1 644455083 HWNWSFYOZIINQQ-LBPRGKRZSA-N 309.366 -0.602 0 50 DBAA CCCN(CC(=O)NC)S(=O)(=O)C[C@H]1COCC(C)(C)O1 1615587834 SMCOSSXPSOINSH-LLVKDONJSA-N 322.427 -0.032 0 50 DBAA COCCn1cnnc1CCNC(=O)c1cc(=O)c(O)c[nH]1 1775979842 ZNXBURYIZCFUBB-UHFFFAOYSA-N 307.310 -0.709 0 50 DBAA Cc1cc(O)c(C(=O)N[C@@H]2CCN(C(=O)C3(C)COC3)C2)nn1 1875332131 MFVWPLJHNJFZCF-SNVBAGLBSA-N 320.349 -0.142 0 50 DBAA CCN1N=C(C(=O)N[C@@H]2C[C@@H](Cn3ccnc3)C[C@H]2O)CC1=O 1875403113 QHFFYJWVHROYLB-NQBHXWOUSA-N 319.365 -0.253 0 50 DBAA C[C@H]1C(=O)N(C)CCN1C(=O)c1ccc(S(N)(=O)=O)cc1 67654159 NBGARSZCCQDEIF-VIFPVBQESA-N 311.363 -0.363 0 50 DBAA CCN1CCN(S(=O)(=O)N2CCC3(CCNCC3)C2)CC1 67934255 TTYXMWUQCMQWTF-UHFFFAOYSA-N 316.471 -0.056 0 50 DBAA O=C(O)CN1CCN(CC2CCC2)[C@H]2CS(=O)(=O)C[C@H]21 77339228 UAMVEWQRZZBEOD-NWDGAFQWSA-N 302.396 -0.346 0 50 DBAA O=C(O)[C@@H]1CN(Cc2ncccn2)CCN(C(=O)CCO)C1 97463716 QFBBVVAYLNPVRJ-LLVKDONJSA-N 308.338 -0.796 0 50 DBAA O=C1CN(CCCNC(=O)[C@H](O)c2cccc(F)c2)CCN1 299773702 GYIRXDDIKJKFLE-CQSZACIVSA-N 309.341 -0.203 0 50 DBAA C[C@@H]1C[C@H](N2CCOCC2)CN1C(=O)NCc1nnn(C)n1 576370950 UVFLXSNWASLJBQ-MNOVXSKESA-N 309.374 -0.785 0 50 DBAA CCC[C@]1(CO)CCN(CC(=O)N=c2ccn(C)[nH]2)C[C@H]1O 1875251526 RBEHKUXAHRIFOS-IUODEOHRSA-N 310.398 -0.374 0 50 DBAA COC1=C([C@@]2(O)CCCc3c2no[n+]3[O-])CCc2c1no[n+]2[O-] 2810854 OWTGQWDOUXGTGL-ZDUSSCGKSA-N 322.277 -0.543 0 50 DBAA CC(C)NC(=O)CCn1ncc(N2CC[C@@H](CN)C2)cc1=O 72145762 AGMUIZCTFXORDE-LBPRGKRZSA-N 307.398 -0.057 0 50 DBAA CNC(=O)c1cc2c(s1)CCN(C(=O)[C@@H]1CNCCO1)C2 72433791 PPBIIMDUTHESGM-JTQLQIEISA-N 309.391 -0.019 0 50 DBAA Nc1nnnn1CC(=O)N[C@@H](Cc1ccccn1)[C@H]1C[C@H](O)C1 222850055 LZGPSXOJNUFLSI-WCQGTBRESA-N 317.353 -0.851 0 50 DBAA O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1C[C@H](O)CN1 299748472 HDQVXLCNIGKCNS-UONOGXRCSA-N 311.426 -0.140 0 50 DBAA Cc1c[nH]cc(C(=O)N[C@H]2CCN(c3cnn(C)c3)C2=O)c1=O 331886943 DTIASNGVCSMTNL-LBPRGKRZSA-N 315.333 -0.048 0 50 DBAA COC(=O)[C@H](NC(=O)CN(C)C(=O)C1CC1)c1ccnn1C 592892979 WWTIVSSONYOUOS-GFCCVEGCSA-N 308.338 -0.381 0 50 DBAA Cc1nc(N2CCN(C(CO)CO)C[C@@H](O)C2)sc1C 828665210 GEMLDMISXLCEBG-GFCCVEGCSA-N 301.412 -0.404 0 50 DBAA CCc1nc(CN2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)no1 1529192179 QFJSTKHQEXFDKO-VHSXEESVSA-N 318.399 -0.684 0 50 DBAA CC(C)NC(=O)CN1CCN(C[C@H]2CCC(=O)N(C)C2)CC1 1772807446 WVAUKVMCKKUTFH-AWEZNQCLSA-N 310.442 -0.003 0 50 DBAA COc1cc(N2CC[C@@H](O)[C@@]3(CCCNC3=O)C2)nc(OC)n1 1857705144 UXZAPWIYMKSDAN-MEBBXXQBSA-N 322.365 -0.039 0 50 DBAA Cc1cc(C)n(CCNC(=O)[C@@H]2CCc3ncnn3C2)c(=O)n1 1857730127 YWTVAAQXRQZUEO-GFCCVEGCSA-N 316.365 -0.170 0 50 DBAA C[C@@H]1CN2C[C@@H](NC(=O)c3n[nH]c4c3CN(C)CC4)C[C@H]2CO1 1857732776 GFWZVFWDHLCIMJ-WOPDTQHZSA-N 319.409 -0.011 0 50 DBAA COc1ccc(C)c(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)c1 1875264023 ITOWQABGKQYRIQ-VIFPVBQESA-N 316.335 -0.389 0 50 DBAA O=C(NC[C@@]1(C(=O)O)CCCO1)[C@H]1CC(=O)N(c2cn[nH]c2)C1 2325849488 QULQXCFDHLGGRY-LKFCYVNXSA-N 322.321 -0.487 0 50 DBAA CCN1C(=O)C[C@@H](N2CCC(C(=O)N3CCOCC3)CC2)C1=O 20512506 CEKHXBWVSVZUMP-CYBMUJFWSA-N 323.393 -0.295 0 50 DBAA NC(=O)C1CCN(CC(=O)NCCn2cc(Cl)cn2)CC1 91665520 LTDHRCMEJLPJNO-UHFFFAOYSA-N 313.789 -0.150 0 50 DBAA COCCN(C)C[C@@H]1CN(C(=O)c2nc[nH]c2C)C[C@@H]1CO 91845563 QOOGIFHUAJWMED-CHWSQXEVSA-N 310.398 -0.023 0 50 DBAA CN1CCC(N(C)CC(=O)NCCc2noc(CO)n2)CC1 223230853 VGQZJSGMQVZQRD-UHFFFAOYSA-N 311.386 -0.753 0 50 DBAA COC[C@@H](NC(=O)Cc1c[nH]c(=O)n(C)c1=O)c1ccccn1 223374798 NOTBGGNTBGHBRE-GFCCVEGCSA-N 318.333 -0.485 0 50 DBAA O=C(CO)N1CCN(c2ncnc3c2ncn3C2CC2)CC1 330298850 LWRUVZWHQIKNAO-UHFFFAOYSA-N 302.338 -0.198 0 50 DBAA Cc1ncsc1CCNC(=O)NCCNS(C)(=O)=O 426537791 WJLGDVZPONVYLU-UHFFFAOYSA-N 306.413 -0.158 0 50 DBAA Cc1cnc(CCNC(=O)CN2CCCC[C@@H](O)C2=O)cn1 644498000 ZHZWLYQSFRKEOE-CYBMUJFWSA-N 306.366 -0.183 0 50 DBAA Cc1ccn(C[C@@](C)(O)C(=O)N2CC(C)(C(=O)O)C2)c(=O)c1 910061149 QBCXFJQXCDGRQV-OAHLLOKOSA-N 308.334 -0.159 0 50 DBAA O=C(N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1cn(-c2ccccc2)nn1 1940195136 FWHJPZLLEQROFT-REWJHTLYSA-N 316.317 -0.476 0 50 DBAA Cc1cc(C)n(CCC(=O)NC[C@@H](O)c2nccn2C)c(=O)n1 55271884 LZSKDGXXCPCMDD-GFCCVEGCSA-N 319.365 -0.166 0 50 DBAA CCC(=O)Nc1nnc(S(=O)(=O)N2CCOCC2)s1 72446838 ZZXTVNJAHNMBOR-UHFFFAOYSA-N 306.369 -0.093 0 50 DBAA CC(C)CS(=O)(=O)CCNC(=O)c1ccc(=O)n(C)n1 97468419 JWJOBLGXQKHCEF-UHFFFAOYSA-N 301.368 -0.419 0 50 DBAA C[C@H](O)CN1CCN(CCCS(=O)(=O)N(C)C)C[C@H]1C 247940375 IIELZYWKSZRWJR-OLZOCXBDSA-N 307.460 -0.345 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)NCCN2CC=CCC2)cn1 280351389 XENIITJJPDGHKV-UHFFFAOYSA-N 324.406 -0.019 0 50 DBAA COc1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccn1 339608813 RTEFXNXIJPBXBN-UHFFFAOYSA-N 301.306 -0.114 0 50 DBAA CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)[C@@H]2CN3CCCN2CC3)O1 372981798 XYZXVTZBJGYNMJ-RDBSUJKOSA-N 324.425 -0.872 0 50 DBAA O=C(NCC(F)(F)CO)[C@@H]1COCCN1CC(F)(F)F 377276112 MNECBKXVNCMNKK-ZETCQYMHSA-N 306.231 -0.007 0 50 DBAA Cn1cnnc1N1CCN(S(=O)(=O)CCCC(=O)O)CC1 656179791 DGCGXXISNDPKBF-UHFFFAOYSA-N 317.371 -0.868 0 50 DBAA Cc1nc(CNC(=O)C[C@H]2C(=O)NCCN2CCC(C)C)n[nH]1 72172820 IGPNFUFCSILWOE-LBPRGKRZSA-N 322.413 -0.034 0 50 DBAA C[C@H]1CN(C(=O)[C@@H]2CC[C@H](C(=O)O)C2)CCN1S(C)(=O)=O 263346992 UJZNOKGEGFAOGL-AXFHLTTASA-N 318.395 -0.020 0 50 DBAA CNC(=O)NC(=O)[C@H](C)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 266157302 IDRXNVWTOOYRJV-IUCAKERBSA-N 322.369 -0.468 0 50 DBAA Cc1n[nH]cc1CN1CCO[C@@H](CNc2nccn(C)c2=O)C1 328635401 NJHXMOCKKMGJFB-ZDUSSCGKSA-N 318.381 0.125 0 50 DBAA O=C1CN(C(=O)CN2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)CCN1 337285791 KGJXVIMSUDXDKG-BFHYXJOUSA-N 309.410 -0.040 0 50 DBAA CCCN1C(=O)N[C@@H](CC(=O)N2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)C1=O 534652418 RNVRNTBFKSWBEQ-FPYNETTCSA-N 320.393 -0.084 0 50 DBAA O=C([C@H]1NCCOc2ccccc21)N1CCS(=O)(=O)CC1 1615613956 CIPCGCSZSDEWJB-ZDUSSCGKSA-N 310.375 -0.033 0 50 DBAA CCO[C@@H]1CN(C(=O)CNC(=O)c2ncccc2O)C[C@H]1CN 1875266836 HJUHKVVXMZJCDX-ZYHUDNBSSA-N 322.365 -0.661 0 50 DBAA O=C(Cn1cnc2ccsc2c1=O)N1CCOC[C@H](CO)C1 77342998 RMRYVXKBUQWWMT-JTQLQIEISA-N 323.374 -0.075 0 50 DBAA O[C@@]1(CNCCc2n[nH]c(-c3cccnc3)n2)CNCCOC1 77505734 LSLQWPIWOJTNGU-HNNXBMFYSA-N 318.381 -0.650 0 50 DBAA COCC[C@]1(O)CCN(C(=O)CCNS(C)(=O)=O)C[C@H]1C 91504103 SMKGGJYAQSJTPX-DGCLKSJQSA-N 322.427 -0.438 0 50 DBAA COCCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2cnc[nH]2)C1 218816890 IBNWRRHUEBSXCO-MGCOHNPYSA-N 320.353 -0.184 0 50 DBAA Cn1nc2cccc(S(=O)(=O)N[C@@H]3COCC[C@H]3O)c2n1 220160300 VVKXEIYSPXVNPM-NXEZZACHSA-N 312.351 -0.604 0 50 DBAA CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(C)C(=O)C2)C1 584907036 KXBGCMRDMYIHSG-NSHDSACASA-N 317.411 -0.651 0 50 DBAA CCC[C@H]1C(=O)NCCN1C[C@@H](O)CC1(O)CCOCC1 630046686 XBIHKJBKEUBOFW-STQMWFEESA-N 300.399 -0.121 0 50 DBAA CN1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)[C@H](CO)C1 912749896 MMMXPSXGQBCYDP-NSHDSACASA-N 305.334 -0.234 0 50 DBAA CN(C)CC[C@H](NC(=O)N1CC[C@](O)(C(N)=O)C1)C(C)(C)C 1615057293 RITGGAMJITVFFE-XHDPSFHLSA-N 314.430 -0.016 0 50 DBAA CN(C)C[C@]12CNC[C@H]1CN(C(=O)c1cccc3nnnn13)C2 1772705753 MYSVDLLBRZXJHO-NHYWBVRUSA-N 315.381 -0.653 0 50 DBAA COc1c[nH]c(C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)cc1=O 1772807153 KPEWUENRZNZGDD-ZJUUUORDSA-N 305.334 -0.066 0 50 DBAA Cc1nonc1C(=O)NCC(=O)N1C[C@H]2CCN(C)C(=O)[C@H]2C1 1772812862 QOECCZMDPWGFPZ-ZJUUUORDSA-N 321.337 -0.955 0 50 DBAA C[C@H]1CN2C[C@@H](NC(=O)c3cnc(C(N)=O)cn3)C[C@H]2CO1 1857708808 OHPOUZJMMQYTQQ-GUBZILKMSA-N 305.338 -0.833 0 50 DBAA C[C@H]1CCSCCN1C(=O)C(=O)N1CCO[C@@H](CCN)C1 1875317749 CHUNHGXCZOTBDG-RYUDHWBXSA-N 315.439 -0.083 0 50 DBAA O=C(NC[C@@H]1COc2ccccc2O1)C(=O)N1CCOCC1 2885218 KFHCKVWOCBPRKF-LLVKDONJSA-N 306.318 -0.199 0 50 DBAA O=C(CO)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2c[nH]cn2)C1 72429895 BWBNGIBRLUOQQO-WCQYABFASA-N 306.366 -0.216 0 50 DBAA COCCNC(=O)N1CCN(c2cnccn2)C[C@@H](C(=O)O)C1 97499553 OYQCQIPBWFVKIQ-LLVKDONJSA-N 323.353 -0.345 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)N2CCCNC(=O)C2)cc1 112209816 SBBNTGWNDGVEKL-UHFFFAOYSA-N 311.363 -0.443 0 50 DBAA CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CC[C@@H](C(=O)O)C1 218273934 ORSSQZAKKPHCPR-NXEZZACHSA-N 304.368 -0.266 0 50 DBAA CN(C)c1ncnc2c1CN(C[C@@H](O)CN1CCCC1=O)CC2 373771362 OPYAYZGDBGVYEJ-GFCCVEGCSA-N 319.409 -0.116 0 50 DBAA O=c1cc(CN2CC[C@H](CO)[C@H](O)C2)nc2c(O)cccn12 1857735469 PFFYNEJUOMDUSQ-ZWNOBZJWSA-N 305.334 -0.425 0 50 DBAA CN1CC[C@@H](NC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 172403053 KSLHNFXWQGXXOA-LLVKDONJSA-N 320.349 -0.022 0 50 DBAA Cc1[nH][nH]c(=O)c1CC(=O)N1CCC(N2CCOCC2)CC1 244708056 KMTSPUYAVHLXRY-UHFFFAOYSA-N 308.382 -0.123 0 50 DBAA CN1CCN(S(=O)(=O)c2ccnn2C)C[C@H]1c1ncc[nH]1 328627797 NDAOATBBUFZMKB-JTQLQIEISA-N 310.383 -0.179 0 50 DBAA Cc1c[nH]ccc1=NCCNC(=O)[C@@H](C)N1CCN(C)CC1 426582911 WCXWMNCLISVASE-CQSZACIVSA-N 305.426 -0.024 0 50 DBAA CCS(=O)(=O)CCN(C)C(=O)N[C@@H](C)c1nncn1C 426727493 NLNMFHPYMYKWEK-VIFPVBQESA-N 303.388 -0.048 0 50 DBAA CCc1nccn1Cc1cn(CC(=O)N2CCN(C)CC2)nn1 640837290 NZOTTYFXLYIABB-UHFFFAOYSA-N 317.397 -0.141 0 50 DBAA CC[C@H]1CN(C(=O)Cc2cnnn2C)C[C@H]1N1CCOCC1 669317916 AOKIDOMCPLKBPA-GXTWGEPZSA-N 307.398 -0.073 0 50 DBAA CC(C)N(C)S(=O)(=O)N[C@H]1COC[C@@H]1N1CCOCC1 821724582 TUQJIIWBWSUWLW-RYUDHWBXSA-N 307.416 -0.739 0 50 DBAA CCN1CCN(CC(=O)NCCc2nc(N)cc(O)n2)CC1 823112904 OJHLKYYZHWVNIF-UHFFFAOYSA-N 308.386 -0.939 0 50 DBAA CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)c1nc2ncccn2n1 824504682 AOTLHWGCRZRZBA-QWRGUYRKSA-N 304.354 -0.038 0 50 DBAA Cn1ccnc1[C@@H](NC(=O)Cn1[nH]nnc1=N)c1ccccc1 1506422774 DJVKARZNKJFMMH-LBPRGKRZSA-N 312.337 -0.275 0 50 DBAA Cc1nccn1CCC(=O)N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1 1857712771 SGWSKAUTMNNVDC-KKUMJFAQSA-N 322.409 -0.078 0 50 DBAA CC1(C)CCCN1C(=O)CN[C@]1(CO)CCS(=O)(=O)C1 1875317724 AQZXRKFTSKDVPR-ZDUSSCGKSA-N 304.412 -0.473 0 50 DBAA CN1CC[C@H](O)[C@H](C(=O)NCCn2nnc3ccccc32)C1 2100556154 FTEHNEDMXLABOB-RISCZKNCSA-N 303.366 -0.140 0 50 DBAA CNC(=O)Cn1nc(COC)n(-c2ccc3c(c2)OCO3)c1=O 77379986 PZTBGVZYZORQFZ-UHFFFAOYSA-N 320.305 -0.345 0 50 DBAA CCN1CCN(CCN2CCOCC2)[C@H]2CS(=O)(=O)C[C@H]21 77525502 XJYUWAICJCAXMK-KGLIPLIRSA-N 317.455 -0.878 0 50 DBAA CNCC(=O)N1CCN(Cc2nc(C3CC3)no2)C[C@@H](O)C1 97547680 QBWSHCNNUQZNBA-LLVKDONJSA-N 309.370 -0.829 0 50 DBAA Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1[C@H](C)C(=O)O 170624203 LRTMRWKYRFCJMX-SSDOTTSWSA-N 305.294 -0.360 0 50 DBAA O=C(CN1CCN(CCc2cn[nH]c2)C[C@H](O)C1)NC1CC1 225346377 OBCVRAUKHIQEEX-AWEZNQCLSA-N 307.398 -0.791 0 50 DBAA CN(C)C(=O)c1ccc(CNC(=O)N2CC[C@H](O)[C@H](O)C2)o1 584894146 DJRKQLULQBCGRF-WDEREUQCSA-N 311.338 -0.382 0 50 DBAA CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1cc(O)n[nH]1 666176795 ICWJUWFVPOVRHG-QMMMGPOBSA-N 302.356 -0.341 0 50 DBAA CN(C)C1=NC2(CCN(Cc3c[nH]nc3C(=O)O)CC2)C(=O)N1 670450959 DCYKEVHRSYDOIG-UHFFFAOYSA-N 320.353 -0.510 0 50 DBAA CN(Cc1ccco1)C(=O)CN1C(=O)N[C@@]2(CCOC2)C1=O 677304315 AXBBNTBSOOCUFH-CQSZACIVSA-N 307.306 -0.051 0 50 DBAA COc1ccc(C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)O)cc1 1875345901 MGPWOQVYEFOLSX-SNVBAGLBSA-N 324.289 -0.531 0 50 DBAA CCc1nnc(N2CCO[C@@H](c3nnnn3CCOC)C2)o1 95368428 MAUPPUGLNACQDN-SECBINFHSA-N 309.330 -0.157 0 50 DBAA O=S(=O)(N[C@@H]1CCOC[C@H]1O)c1cccc2c1OCCO2 219292189 TZOLIHDPPXGJGO-NXEZZACHSA-N 315.347 -0.114 0 50 DBAA Cc1cc(C)nc(CCNC(=O)NCCNS(C)(=O)=O)n1 426397358 HXXAKUIGTLMMLG-UHFFFAOYSA-N 315.399 -0.516 0 50 DBAA CCO[C@H]1CNC[C@@H]1NC(=O)CSc1nnc(N)s1 55341665 HGEWEAVDZADEML-BQBZGAKWSA-N 303.413 -0.295 0 50 DBAA O=C(NCCc1nc(-c2cccnc2)n[nH]1)[C@H]1CNCCO1 72137349 ARCBIVSVWPVQCT-LLVKDONJSA-N 302.338 -0.486 0 50 DBAA CC(C)S(=O)(=O)N1CCC2(CC1)[C@@H](OCCN)C[C@H]2O 91595886 TWTMOTJUAPISTE-NEPJUHHUSA-N 306.428 -0.085 0 50 DBAA Cc1nn(CCNC(=O)CN2C(=O)CNC2=O)c(C)c1Cl 91932470 MLMFTTPHLVDNOW-UHFFFAOYSA-N 313.745 -0.179 0 50 DBAA Cc1nn(C)c(C)c1CN(C)C(=O)[C@@H](C)NS(C)(=O)=O 221213509 ADGRWEYRYGMHGH-SECBINFHSA-N 302.400 -0.067 0 50 DBAA CN1C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]1C(=O)O 299788396 RIBFFABAVVPXCL-DRZSPHRISA-N 307.350 -0.465 0 50 DBAA CCN(C(=O)c1cc(C)nc(NC)n1)[C@H]1CCS(=O)(=O)C1 330637303 AECOZSUMAYPBRG-JTQLQIEISA-N 312.395 0.476 0 50 DBAA C[C@H]1OCC[C@@H]1S(=O)(=O)NCCN1C[C@@H]2CC[C@H](C1)O2 333075048 KQUFUMPQLHOOBG-NDBYEHHHSA-N 304.412 -0.054 0 50 DBAA CS[C@@H](C)CC(=O)N1Cc2nnc(O)n2C[C@H]1C(=O)O 579479389 ODYZNAZGLHXPQN-BQBZGAKWSA-N 300.340 -0.079 0 50 DBAA CN1C[C@@H](NC(=O)CN2C(=O)CNC2=O)CC[C@H]1C(F)(F)F 583618366 PZDKRHOJEUHMOI-YUMQZZPRSA-N 322.287 -0.321 0 50 DBAA CN1CC2(CCN(C(=O)CCCn3cnnn3)CC2)OCC1=O 670457427 LXFWRCAHKOYXNO-UHFFFAOYSA-N 322.369 -0.697 0 50 DBAA Cc1cc(=O)cc(C(=O)N[C@H]2CCOC[C@@H]2OCC(=O)O)[nH]1 1565510501 PBYDFXSBXLCZJR-JQWIXIFHSA-N 310.306 -0.328 0 50 DBAA Cc1cn(CC(=O)N2CCO[C@@H]3C[C@H](CO)C[C@@H]32)c(=O)nc1O 1857712025 DLHTVEGHOCPETH-GRYCIOLGSA-N 323.349 -0.744 0 50 DBAA O=C(N[C@H]1CO[C@@H]2[C@@H](O)CO[C@H]12)c1cc(-c2ccccn2)[nH]n1 1875250617 RFUJYNVHCIYNNL-IGQOVBAYSA-N 316.317 -0.271 0 50 DBAA Cn1cc(O)c(=O)cc1CNC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 2325745021 RRZRNJNGMKZJPK-LLVKDONJSA-N 319.361 -0.034 0 50 DBAA O=C(N=c1nc(C2CC2)[nH]s1)C(=O)N1C[C@@H]2C[C@H](C1)C2O 2325767624 FVZCJTIQUDUNLI-JVHMLUBASA-N 308.363 -0.385 0 50 DBAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)CCN1CCCCO1 55414713 WBTBDIQPHDFGJX-NSHDSACASA-N 313.354 -0.706 0 50 DBAA Cc1cn(CC(=O)N[C@@H](C)Cc2ccncc2)c(=O)[nH]c1=O 218972068 RJGMOCAZVDSQQE-NSHDSACASA-N 302.334 -0.013 0 50 DBAA OCCN=c1[nH]c([C@@H]2CCOC2)cc(=NCCn2ccnc2)[nH]1 426634106 FAEJWPXBRXWEFD-GFCCVEGCSA-N 318.381 -0.463 0 50 DBAA C[C@H]1[C@@H](C(N)=O)CC[C@@H](C)N1Cc1nc(N)nc(N(C)C)n1 585116502 YSQDRFXQRHVOPJ-UTLUCORTSA-N 307.402 -0.006 0 50 DBAA CS(=O)(=O)Cc1ccc(N2C[C@H]3[C@H](C2)C3(CO)CO)nc1 1772808259 KMAZTNDEUIVXSF-RYUDHWBXSA-N 312.391 -0.337 0 50 DBAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCC(=O)O)ccc21 1050090 PCENVEHIUBDTOJ-UHFFFAOYSA-N 313.335 -0.370 0 50 DBAA Nc1cc(NCCCN2CCNC(=O)C2)nc(N2CCCC2)n1 65376027 ZLXXMQNRUYYDPO-UHFFFAOYSA-N 319.413 -0.107 0 50 DBAA NS(=O)(=O)N1CCN(Cc2cc(=O)c3ccccc3[nH]2)CC1 215116903 GVIONWLUAKNAAZ-UHFFFAOYSA-N 322.390 -0.151 0 50 DBAA CC(=O)c1cn(CC(=O)NC[C@@H]2CCCO2)c(=O)n(C)c1=O 268173321 UEIYESHQMZDXSK-JTQLQIEISA-N 309.322 -0.955 0 50 DBAA CN(C)C(=O)[C@@H]1CC[C@@H](C(=O)O)N(C(=O)Cn2cccn2)C1 864290855 IFYKTSZWTSJRNN-MNOVXSKESA-N 308.338 -0.337 0 50 DBAA O=C1C[C@@](C(=O)N[C@@H]2C[C@H](O)[C@H](O)C2)(c2ccccc2)CN1 1363643185 VXEYCHXEJPVACQ-ZWUHOBOKSA-N 304.346 -0.555 0 50 DBAA COC[C@H]1[C@H](NC(=O)CCNS(C)(=O)=O)[C@H]2CCO[C@H]21 1565512919 OZGLYROBZZDWDC-RBLKWDMZSA-N 306.384 -0.908 0 50 DBAA CCn1cc(S(=O)(=O)N2CC(N[C@@H]3CCOC3)C2)cn1 1615055522 OHTLSMVUIMQLLV-SNVBAGLBSA-N 300.384 -0.346 0 50 DBAA CN1CCN(C(=O)c2cccc3c2NC(=O)CC3)[C@H](CO)C1=O 1875298085 NXIRHOBRRBTOJK-GFCCVEGCSA-N 317.345 -0.154 0 50 DBAA Cc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCC(N)=O 72154883 HFNGSKIQIQOKDW-ZDUSSCGKSA-N 318.377 -0.713 0 50 DBAA CN(C)CCO[C@@H]1COCC[C@H]1NC(=O)CCN1CCCO1 222849807 KIWAETWIPBPILT-ZIAGYGMSSA-N 315.414 -0.134 0 50 DBAA C[C@@H]1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)[C@@H]1C(=O)O 226859792 YCHJIWOGDIAUDX-KOLCDFICSA-N 318.395 -0.020 0 50 DBAA Cc1ccc([C@H](CNC(=O)[C@H]2C[C@H](O)CN2)N2CCOCC2)o1 277332940 AQBOEJMYHDHYGI-MJBXVCDLSA-N 323.393 -0.200 0 50 DBAA Cc1nonc1CNC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(C)C(=O)[C@@H]13)O2 299769223 MNBGZKKJWQCVKH-DYNIEEOBSA-N 304.306 -0.594 0 50 DBAA CN(C[C@H]1CN(Cc2cc[nH]n2)CCO1)c1nccn(C)c1=O 328651517 VZAAFGWTYKOFOR-ZDUSSCGKSA-N 318.381 -0.159 0 50 DBAA CN1CCO[C@@H](CS(=O)(=O)N2CCN(C)C(C)(C)C2)C1 641593660 UZWRVQHAHMDUBR-GFCCVEGCSA-N 305.444 -0.327 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)Cc3ccon3)C2)C1 685941905 JDQALSKGHVZDNP-VIFPVBQESA-N 306.322 -0.978 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3n[nH]c(C)c3C)C2)C1 888098122 FDMLMARVRRYVCP-SNVBAGLBSA-N 319.365 -0.555 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccnn1C 1704300073 VHXGJGPHTUWBOP-UWVGGRQHSA-N 316.383 -0.944 0 50 DBAA Cc1nc([C@@H]2CCCN(CC(N)=O)C2)n(-c2ccnn2C)n1 1772810156 JTKJFAGOFNOBAM-LLVKDONJSA-N 303.370 -0.026 0 50 DBAA COCc1nc(CNc2nc(N)nc3c2CCNCC3)no1 72459186 KPRYBUUGVBAWMY-UHFFFAOYSA-N 305.342 -0.112 0 50 DBAA CN(C)CCN1C[C@@H](C(=O)NCCc2cnccn2)CC1=O 95388800 GRARNHQQVMRLCL-LBPRGKRZSA-N 305.382 -0.455 0 50 DBAA CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1c[nH]c3ncnn3c1=O)C2 102835183 NBQYOTKMKDGRPW-DTWKUNHWSA-N 316.321 -0.890 0 50 DBAA Cn1c(=O)ccn(CC(=O)N2CCC[C@@H](CCC(=O)O)C2)c1=O 261653327 FPYNUNUMRRLPNS-NSHDSACASA-N 323.349 -0.350 0 50 DBAA CN1CCN(c2cc(N3C[C@H](F)C[C@H]3C(N)=O)ncn2)CC1=O 284529090 JQCIITWZPJHTTL-ZJUUUORDSA-N 322.344 -0.843 0 50 DBAA Cn1cc(S(=O)(=O)N(CCO)CC2CC2)cc1C(N)=O 352296221 DJEOYPVANBYLKW-UHFFFAOYSA-N 301.368 -0.483 0 50 DBAA CC(C)(C)c1ccc(C(=O)NCC(=O)NC[C@@H](O)C(N)=O)cc1 408515016 HUKOQPFDLIOFHK-GFCCVEGCSA-N 321.377 -0.324 0 50 DBAA CO[C@@H]1CN(S(=O)(=O)N(C)C2CC2)C[C@H]1c1cnn[nH]1 657144195 DJAMOQICDWTVQE-GXSJLCMTSA-N 301.372 -0.442 0 50 DBAA Cc1nc2ncccn2c1C(=O)NC[C@@H]1CN(C)C(=O)CO1 670448158 ARNNINPKSKLMFK-SNVBAGLBSA-N 303.322 -0.375 0 50 DBAA CN(C)C(=O)CN1CCN(c2cncc(C(=O)N(C)C)n2)CC1 670454880 NGVTZDZMTMSEFC-UHFFFAOYSA-N 320.397 -0.611 0 50 DBAA Cc1cc(C)n2nc(C(=O)N3C[C@@H]4CNC(=O)[C@@H]4C3)nc2n1 2356145572 QNQMPADFLFLFJY-VHSXEESVSA-N 300.322 -0.441 0 50 DBAA OC[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O 6095031 BWMXDESAZVPVGR-TVKJYDDYSA-N 307.302 -0.587 0 50 DBAA in-vitro CC(C)(C)c1cc(CNC(=O)Cc2c[nH]c(=O)[nH]c2=O)[nH]n1 215965237 ILPUHBKPOYHVHO-UHFFFAOYSA-N 305.338 -0.057 0 50 DBAA O=C(NCCNc1nccc(C(F)(F)F)n1)[C@@H]1C[C@H](O)CN1 238091437 MCNSGHDCZZSZNH-YUMQZZPRSA-N 319.287 -0.254 0 50 DBAA Cc1cc(=O)c(C(=O)N[C@H]2COC[C@@H]2N2CCOCC2)cn1C 426683757 GZBADDCVJMIEQM-KBPBESRZSA-N 321.377 -0.477 0 50 DBAA NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 576651977 YHARAAAUJWYIEJ-UHFFFAOYSA-N 319.321 -0.151 0 50 DBAA CCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@](C)(CO)OC)C1 585090980 JZUGYHICAUUEQG-DGCLKSJQSA-N 322.427 -0.438 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1S(=O)(=O)c1cn(C)cn1 643705720 ZLGIZMWBJTUKBE-GFCCVEGCSA-N 316.383 -0.664 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)[C@@]1(C(=O)O)CC1(C)C 663127872 UVTRFWITEARRPQ-DNSOKLHBSA-N 305.352 -0.585 0 50 DBAA O=C(NCc1nc(O)n[nH]1)[C@H](Cc1ccccc1)n1cnnn1 670472366 ZBCMUYJUGIAPSV-JTQLQIEISA-N 314.309 -0.403 0 50 DBAA Cn1c(C(=O)N2CCC3(CC2)COC(=O)O3)cc(=O)n(C)c1=O 952868268 HWLVSBNUUQPTHZ-UHFFFAOYSA-N 323.305 -0.774 0 50 DBAA N[C@H]1C[C@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)C[C@@H]1O 1857729552 DSEWYRNFPKXEAW-DLOVCJGASA-N 313.379 -0.952 0 50 DBAA C=CC(=O)N1C[C@H](NC(=O)C2(S(N)(=O)=O)CC2)C[C@@H]1C 1875388179 PKFOQRZTIUGRTK-DTWKUNHWSA-N 301.368 -0.901 0 50 DBAA CCn1cc(C(=O)N2C[C@H](C(=O)O)Cc3c2cnn3C)nn1 2325828502 IUTHKZIIELOWRU-MRVPVSSYSA-N 304.310 -0.065 0 50 DBAA CC1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 263644 LYOSLKJJMCYUSD-UHFFFAOYSA-N 319.365 -0.308 0 50 DBAA biogenic Cc1nc2c(c(N(C)C)n1)CCN(C(=O)[C@@H]1C[C@@H](O)CN1)C2 72147050 IWPDHQWOPUDGII-PWSUYJOCSA-N 305.382 -0.541 0 50 DBAA O=C1NCCN(Cc2cccc(F)c2)[C@H]1CC(=O)N1CC(O)C1 72147519 XVSSEPUPMIESAM-AWEZNQCLSA-N 321.352 -0.281 0 50 DBAA NC(=O)NCC(=O)N[C@@H]1CCOC[C@H]1OCc1ccccn1 223205058 SMIRUVNFBYNJFP-VXGBXAGGSA-N 308.338 -0.460 0 50 DBAA CCC(C)(C)NC(=O)[C@H](C)N1CCN2C(=O)C(=O)NC[C@H]2C1 246755229 XRXRBDVSTXPAKD-QWRGUYRKSA-N 310.398 -0.678 0 50 DBAA COC(=O)c1cn(CCN2CCNCC2)cc2c(=O)[nH]nc1-2 263588509 UZKJVSVMAKGLDF-UHFFFAOYSA-N 305.338 -0.632 0 50 DBAA C[C@@H]1NC(=O)CC[C@H]1NC(=O)N1CCS(=O)(=O)C[C@H]1C 408429859 ZXBCAYNROJGFAG-KXUCPTDWSA-N 303.384 -0.518 0 50 DBAA CNC(=O)CN1CCC[C@H](CNC(=O)c2cnn(C)c2C)C1 952986476 YJYYKFSDWLMZIQ-GFCCVEGCSA-N 307.398 -0.084 0 50 DBAA O=C(CCN1CCOCC1)N1CC[C@@H]2OCc3cnnn3[C@@H]2C1 1076095515 XPHKYQIOZMKALP-KGLIPLIRSA-N 321.381 -0.327 0 50 DBAA Cc1c(S(=O)(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)cnn1C 1704303007 HBUWKFYZKVJUEB-RYUDHWBXSA-N 314.411 -0.320 0 50 DBAA C[C@H]1CCSCCN1C(=O)C(=O)N1CCO[C@H](CCN)C1 1875317748 CHUNHGXCZOTBDG-NWDGAFQWSA-N 315.439 -0.083 0 50 DBAA O=C(CCn1cnnn1)N[C@@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1 244873191 WLNVOAZLWDEHDD-YUTCNCBUSA-N 316.365 -0.043 0 50 DBAA NC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cnn3c1OCCC3)C2 952848469 NJYZHDUCHHYLAN-BMIGLBTASA-N 320.349 -0.370 0 50 DBAA CN(C)CCN1CCN(C[C@@H]2CCC(=O)N(C)C2)CCC1=O 1775980288 XKPXJBFPFXJCCB-CQSZACIVSA-N 310.442 -0.049 0 50 DBAA C[C@H]1CCN2N=C(C(=O)N[C@]3(C)CCS(=O)(=O)C3)NC2=N1 2325848338 DOWQYBJTVXYIHU-QPUJVOFHSA-N 313.383 -0.953 0 50 DBAA CCCn1cnnc1CNC(=O)C[C@@H]1C(=O)NCCN1C(C)C 65430742 IABQCQBNAZMLGY-GFCCVEGCSA-N 322.413 -0.097 0 50 DBAA CCc1ncc(S(=O)(=O)N[C@@H](C)CN2CCOCC2)[nH]1 70422013 YPIYTXSIIMQJMR-JTQLQIEISA-N 302.400 -0.029 0 50 DBAA Cc1nc(=O)cc(CN2C[C@H](C(C)C)[C@@H](NC(=O)CO)C2)[nH]1 91563197 OXWAASIQMWNJSU-OLZOCXBDSA-N 308.382 -0.357 0 50 DBAA COCCN1C(=O)[C@@H]2[C@@H](c3ccc(O)cc3)NN(C)[C@H]2C1=O 101971354 OJKKJFGOUYCZEV-JHJVBQTASA-N 305.334 -0.117 0 50 DBAA COCCN1CCN(C(=O)C(=O)NCc2ccncc2)CC1 240894760 IPOVXJKTKAKWLY-UHFFFAOYSA-N 306.366 -0.512 0 50 DBAA O=C(O)[C@H]1COCCN1C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 262487812 LMVGEKIHUFXNBN-CMPLNLGQSA-N 322.317 -0.060 0 50 DBAA O=C(NC[C@@H](n1cncn1)C(F)(F)F)[C@]1(O)CCCNC1 638885708 RYEYTMKCFJBWCJ-SCZZXKLOSA-N 307.276 -0.388 0 50 DBAA CN1C(=O)Cc2cc(C(=O)N[C@H]3CCC(=O)NC3=O)ccc21 1857798283 ZSPGHXDXIMIFSJ-JTQLQIEISA-N 301.302 -0.260 0 50 DBAA CC(C)(C)[C@@H]1C[C@H](N2CCN3CCOC[C@@]3(CO)C2)C(=O)N1 2325784174 FNSNNTROPGDTQF-XEZPLFJOSA-N 311.426 -0.332 0 50 DBAA O=CN1CCN(c2nc3nonc3nc2N2CCOCC2)CC1 15063141 JYRRNIVCUPUZSC-UHFFFAOYSA-N 319.325 -0.872 0 50 DBAA CCCc1nc(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)cs1 65366241 MTIHFKHBASOKQC-SNVBAGLBSA-N 322.390 -0.122 0 50 DBAA CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ncc[nH]1)C2 95502430 WLQHFTZAKCCNMH-WDEREUQCSA-N 319.365 -0.439 0 50 DBAA Cc1nn(C)c(C(=O)N2CCNC(=O)[C@H]2CCO)c1Cl 216223811 VEYCASDMFILNKG-MRVPVSSYSA-N 300.746 -0.295 0 50 DBAA Cc1cc(C(=O)N[C@H]2CN(C(CO)CO)C[C@@H]2C(C)C)n(C)n1 219614097 VWTHYHNKAZWXNZ-KGLIPLIRSA-N 324.425 -0.232 0 50 DBAA COC(=O)c1cn(CCN2CCOCC2)cc2c(=O)[nH]nc1-2 253395150 AHQOHISEQMFUOR-UHFFFAOYSA-N 306.322 -0.205 0 50 DBAA O=C(O)[C@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)CCO1 362571703 ASTAAYJZDASIKY-CYBMUJFWSA-N 317.301 -0.292 0 50 DBAA CCNC(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1 407976681 MIWCGZKXMBJTGL-UHFFFAOYSA-N 315.399 -0.108 0 50 DBAA Cn1cnn(CC(=O)NC[C@H]2NCCc3ccccc32)c1=O 423672065 NVMLSFWIKRRFKM-CYBMUJFWSA-N 301.350 -0.415 0 50 DBAA CNCc1nnc(SCc2noc(C(=O)N(C)C)n2)n1C 426685359 NFPFNQIVMDLFCN-UHFFFAOYSA-N 311.371 -0.088 0 50 DBAA CN1CCC2(CC1)CN(C(=O)CCNS(C)(=O)=O)CCO2 649135429 XUQVTEZERSDCFY-UHFFFAOYSA-N 319.427 -0.751 0 50 DBAA CCN(CCS(C)(=O)=O)C(=O)C(C)(C)N1CCNCC1 688495403 REBABIBZAPDCPH-UHFFFAOYSA-N 305.444 -0.437 0 50 DBAA Cn1nnnc1N1CCC(Oc2ccnc(C(N)=O)c2)CC1 771681707 NGSUKTVXVMFQAN-UHFFFAOYSA-N 303.326 -0.248 0 50 DBAA O=C(CN1CCOCC1)N[C@H]1C[C@@H](Cn2ccnc2)C[C@@H]1O 1857527236 PITHLQHFSVJAJM-RDBSUJKOSA-N 308.382 -0.529 0 50 DBAA CN(CC(=O)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)Cc1ccc(F)cc1 1940196184 QHGHDJINWYNTMM-RRCSTGOVSA-N 324.352 -0.099 0 50 DBAA COCCn1nnc([C@@H]2CN(C(=O)Cc3cnc[nH]3)CCO2)n1 2100547336 GLFVXGVWQDLYMB-NSHDSACASA-N 321.341 -0.815 0 50 DBAA O=C1N[C@H](CO)C(=O)N2CCN(C(=O)Oc3ccccc3)C[C@H]12 14543027 UWKRMRGXFIAVNM-VXGBXAGGSA-N 319.317 -0.811 0 50 DBAA CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H]2CCCO2)C1 32497788 JJBBWSBDHIZGQF-RYUDHWBXSA-N 319.427 -0.200 0 50 DBAA CCN(CC)C(=O)Cn1cc(C(=O)N[C@H](C(N)=O)C(C)C)nn1 72174115 OJKWPYOOQGBCHV-LBPRGKRZSA-N 324.385 -0.614 0 50 DBAA CNS(=O)(=O)N1CCN(C(=O)c2oc(C)nc2C)CC1 408000079 XNNAOQRXBYWVGD-UHFFFAOYSA-N 302.356 -0.487 0 50 DBAA CNC(=O)[C@H]1CN(c2nccc(N[C@H]3CCCOC3)n2)CCO1 435349865 KVLNMRVCCHANSC-NWDGAFQWSA-N 321.381 0.019 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1C(=O)c1cnc(C)nc1N 585110728 JWKYUEQMJTWXFL-AWEZNQCLSA-N 307.354 -0.266 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3ccn(C)c3C)C2)C1 685943347 ZQHVTBMZXZDPMP-LLVKDONJSA-N 318.377 -0.248 0 50 DBAA CC(C)n1ncnc1CNC[C@H](C)N(C)C(=O)Cn1cnnn1 1482255916 XZPDSCBAFPZOIG-NSHDSACASA-N 321.389 -0.518 0 50 DBAA CS(=O)(=O)NCC(=O)N1CCC2(CC1)OCCC[C@H]2O 91754715 XJLJZBSVEYIJAK-SNVBAGLBSA-N 306.384 -0.932 0 50 DBAA C[C@@H]1CN(S(=O)(=O)N[C@H]2CCCCNC2=O)C[C@@H](C)O1 229685551 JHXIUDXYNSHJMY-MXWKQRLJSA-N 305.400 -0.401 0 50 DBAA NC(=O)c1ccc(NC(=O)CCN2CC[C@@](O)(CO)C2)cc1 244626556 FNTCKHRPCKQBGV-HNNXBMFYSA-N 307.350 -0.457 0 50 DBAA CNS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2C(=O)O)s1 262737466 IPQFSZAVKMYGIY-HTQZYQBOSA-N 318.376 -0.007 0 50 DBAA Cc1noc([C@@H]2CC(=O)N(C3CN(C(=O)C4(C)COC4)C3)C2)n1 864682684 YMCQCSOATDVDKU-SNVBAGLBSA-N 320.349 -0.059 0 50 DBAA COc1cc2c(nn1)CCN(C(=O)C1(n3cnnn3)CC1)C2 952893592 NITUYUWUKZAKIA-UHFFFAOYSA-N 301.310 -0.454 0 50 DBAA NC(=O)CN[C@H](CO)CNC(=O)c1[nH]ccc1-c1ccccc1 1379508238 OKQBUJISPJXRSN-LBPRGKRZSA-N 316.361 -0.153 0 50 DBAA O=S(=O)(NCC1CC1)c1ccc(N2C[C@H]3C[C@]3(CO)C2)nn1 1615045820 FQDWLHXCLOLHLO-BXUZGUMPSA-N 324.406 -0.017 0 50 DBAA O=C(Cn1cnnn1)N1CCO[C@@H](CO)[C@@H]1c1ccccc1 1875247878 RXUUKEHKKXPXKZ-JSGCOSHPSA-N 303.322 -0.366 0 50 DBAA Cc1nc2c(c(NCCNS(C)(=O)=O)n1)CCN(C)CC2 65395107 MAJLNPPGYPHMCA-UHFFFAOYSA-N 313.427 -0.223 0 50 DBAA COC(=O)Cc1ccc(S(=O)(=O)Nc2nnn(C)n2)cc1 127109579 FHWBDYAILGMADP-UHFFFAOYSA-N 311.323 -0.274 0 50 DBAA COCC(=O)N1CC[C@@H](NC(=O)CCc2ccncc2)[C@H](O)C1 299765543 OBPSVAQUQZPAQX-ZIAGYGMSSA-N 321.377 -0.261 0 50 DBAA CCN1CCO[C@H](CN2CCN(C(=O)Cc3cc[nH]n3)CC2)C1 365684495 SBCXTXKMOHFQKH-HNNXBMFYSA-N 321.425 -0.183 0 50 DBAA Cc1c(C(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)ccn1C 426726734 IFAJATKFGVHORV-LLVKDONJSA-N 315.395 -0.276 0 50 DBAA Cc1nnnn1CCC(=O)N1CCC2(CC1)CN(C)C(=O)CO2 1772804370 NLVYQEXVUOOOKK-UHFFFAOYSA-N 322.369 -0.779 0 50 DBAA C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NCc3cccs3)CN2C1=O 14754927 SVCXVUQLDVDOSC-FSZOTQKASA-N 309.391 -0.314 0 50 DBAA Cc1cnc(C(=O)N2CCNC[C@H]2C(=O)N2CCCC2)cn1 72168621 HTHVIOZEFVAAPG-ZDUSSCGKSA-N 303.366 -0.179 0 50 DBAA CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCn1cnnn1)C2 91574528 MOZGEAUQQLPQFN-NWDGAFQWSA-N 321.385 -0.332 0 50 DBAA CC(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 211891493 JADFHKBWAHXBIR-KGLIPLIRSA-N 309.391 -0.089 0 50 DBAA CCOC(=O)[C@](C)(O)CNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 222314516 NYRNOXRTNRCZDY-JBLDHEPKSA-N 324.399 -0.756 0 50 DBAA N[C@@H]1CCN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1 237912920 KUVVNAZCAVUYBN-SNVBAGLBSA-N 302.334 -0.361 0 50 DBAA NS(=O)(=O)c1ccc(-n2cc(CN3CCOCC3)nn2)cc1 656432456 LHOUECWIHCOGLU-UHFFFAOYSA-N 323.378 -0.253 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(c3cc(COC)ncn3)C2)C1 888098246 CJSVPGCXONEZNJ-JTQLQIEISA-N 319.365 -0.594 0 50 DBAA Cc1cccc([C@H]2C(=O)NCCN2C(=O)c2nnn(C)n2)c1 893042447 VBAGQSMYYFZOMT-NSHDSACASA-N 300.322 -0.168 0 50 DBAA Cn1nc(C2CC2)nc1C(=O)NCC12COCCN1CCOC2 1875282451 FOQIVXZGQJZTLO-UHFFFAOYSA-N 321.381 -0.477 0 50 DBAA O=C1N[C@@H](CO)C(=O)N2CCN(C(=O)Nc3ccccc3)C[C@H]12 14741106 ZPVXNTFWGSJYFQ-NWDGAFQWSA-N 318.333 -0.778 0 50 DBAA CC(=O)N[C@H](CO)C(=O)N1CCc2c(nc(C)nc2N(C)C)C1 72156221 WNBNFARJLUJBCX-CYBMUJFWSA-N 321.381 -0.767 0 50 DBAA CCOC(=O)N1CCN(C(=O)[C@@H]2NCCc3[nH]cnc32)CC1 72424324 BRKHZGTWZCKKHD-GFCCVEGCSA-N 307.354 -0.103 0 50 DBAA CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(S(=O)(=O)C2COC2)C1 328937542 RGFVRUBRKUBORV-SCZZXKLOSA-N 302.356 -0.396 0 50 DBAA C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CC(=O)Nc2cnccc21 408451543 MFKILKQDDUGXTF-QMMMGPOBSA-N 312.351 -0.353 0 50 DBAA O=C(Cn1ccc([C@@H]2CCCNC2)n1)NCCn1cncn1 426739570 BHZPLKUPEIFIAZ-GFCCVEGCSA-N 303.370 -0.242 0 50 DBAA CCCn1cc(S(=O)(=O)NC[C@]2(O)CCCNC2)cn1 534644071 VPYGPDPXSIMEJY-LBPRGKRZSA-N 302.400 -0.314 0 50 DBAA CCOC(=O)c1c(C)[nH]c(C(=O)N2C[C@H](O)C[C@H]2C(N)=O)c1C 600240815 ICURRTLHNPNEBX-ZJUUUORDSA-N 323.349 -0.131 0 50 DBAA CS(=O)(=O)N1CCC[C@H](CNC(=O)CN2CCCC2)C1 952989477 QODSVYSYJDIMMW-GFCCVEGCSA-N 303.428 -0.130 0 50 DBAA Cc1nnnn1-c1ccc(CC(=O)N[C@@H]2CNCC[C@@H]2O)cc1 1565528031 DYRXZIUDFAMYBO-KGLIPLIRSA-N 316.365 -0.648 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cnn(C)c2)C[C@H]1O 1704280467 XGLQXHLSWVVALY-NWDGAFQWSA-N 302.400 -0.896 0 50 DBAA COCCn1nnc([C@@H]2CN(C(=O)c3ccc[nH]3)CCO2)n1 1857719219 HFEQHWVLUUTFBX-NSHDSACASA-N 306.326 -0.139 0 50 DBAA CC1(C)CCCN1C(=O)CN[C@@]1(CO)CCS(=O)(=O)C1 1875317723 AQZXRKFTSKDVPR-CYBMUJFWSA-N 304.412 -0.473 0 50 DBAA O=C([C@H](O)Cc1ccccn1)N1CCN(C[C@@H](O)C2CC2)CC1 1875321712 SAHREANFTABEAQ-HZPDHXFCSA-N 319.405 -0.100 0 50 DBAA CC(=O)N1CCN(CCC(=O)Nc2nccs2)C[C@H](O)C1 97553386 UMVIQFTTZWPMCX-NSHDSACASA-N 312.395 -0.003 0 50 DBAA CC(C)CN1CCN(C(=O)c2c[nH]c(=O)cn2)C[C@H]1CCO 230464609 FFKRYCDPOUSOCQ-GFCCVEGCSA-N 308.382 -0.065 0 50 DBAA Cn1cccc(C(=O)N[C@H]2C[C@H](c3nnc(CO)n3C)C2)c1=O 243932319 BUVXHAHZOREUJM-MGCOHNPYSA-N 317.349 -0.318 0 50 DBAA CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)Cn1ccc(O)nc1=O)CC2 299764234 YPGBHPGYJRBCBU-JRPNMDOOSA-N 323.349 -0.520 0 50 DBAA O=C(COc1ccccc1O)N[C@H]1COC[C@@H]1N1CCOCC1 534633625 WTWLYPLWZKCSOP-STQMWFEESA-N 322.361 -0.013 0 50 DBAA O=S1(=O)CC[C@H](CCS(=O)(=O)NCCc2cnc[nH]2)C1 1857683244 SUAFCOQUURVXSA-SNVBAGLBSA-N 321.424 -0.304 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNS(=O)(=O)c2ccco2)N1C 1875398777 DWELBIUTFNLDAC-PWSUYJOCSA-N 304.368 -0.361 0 50 DBAA CC(C)CCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 287879 SYCONJXDWYYZED-UHFFFAOYSA-N 307.354 -0.404 0 50 DBAA biogenic CS(=O)(=O)CCC(=O)N1CCN(C(=O)c2ccco2)CC1 62093267 GXTHMHVFAYTKAN-UHFFFAOYSA-N 314.363 -0.001 0 50 DBAA O=C(O)CCc1cc2n(n1)CCCN(C(=O)[C@@H]1CNCCO1)C2 72480819 XUCCKAJIVORWPP-ZDUSSCGKSA-N 322.365 -0.379 0 50 DBAA O[C@H]1[C@H](O)CO[C@H](Nc2ccc(Br)cn2)[C@@H]1O 247959215 PKHBYYXDXDIPJE-NEPJDUFXSA-N 305.128 -0.305 0 50 DBAA O=C1CCCCN1CC(=O)N1CCC[C@@](O)(Cn2ccnn2)C1 284987400 SRBDEEQYDMWCSF-HNNXBMFYSA-N 321.381 -0.356 0 50 DBAA CCN(CC)c1ccc(C(=O)N2CC[C@](O)(C(N)=O)C2)cn1 585082043 UXKFQBOQRUKMCM-OAHLLOKOSA-N 306.366 -0.010 0 50 DBAA Cc1cc2[nH]c(CN3CCN4C(=O)OC[C@H]4C3)cc(=O)n2n1 670440227 CHTVISZZRBLCGQ-LLVKDONJSA-N 303.322 -0.033 0 50 DBAA COCC1CCN(S(=O)(=O)NCCN2CCNCC2)CC1 824372167 ILFGZYPHAVKCAQ-UHFFFAOYSA-N 320.459 -0.916 0 50 DBAA Cc1ncncc1C(=O)N1CCN([C@@]2(C(=O)O)CCOC2)CC1 886096591 FJZCVKRCZFQFQL-HNNXBMFYSA-N 320.349 -0.213 0 50 DBAA CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)c3cc[nH]n3)C[C@H]2CO1 1857714490 BLOGWVNLGYHOHT-SRVKXCTJSA-N 321.381 -0.541 0 50 DBAA Cn1ncc2ncc(C(=O)N3C[C@H]4COC[C@@H](C3)C(=O)N4)cc21 2100482197 FOYWXWVNILUPNZ-MNOVXSKESA-N 315.333 -0.445 0 50 DBAA Cc1c(-c2cc(C(=O)NC[C@]3(O)CCNC3)no2)cnn1C 72169288 ANDSWZCAJRIDAK-AWEZNQCLSA-N 305.338 -0.162 0 50 DBAA CCN1C[C@@H](C(=O)N2CCN(CCn3cncn3)CC2)CC1=O 91808020 YYPHQHRCVQAJLO-ZDUSSCGKSA-N 320.397 -0.709 0 50 DBAA CN1CCOC[C@H](CNC(=O)CSc2nnc(N)s2)C1 214956223 MPUKJTVIZXZYSE-MRVPVSSYSA-N 317.440 -0.093 0 50 DBAA CCc1nc(C)c(CC(=O)NCCc2ncnn2C)c(=O)[nH]1 219274193 NPPAPNRHYNPHHK-UHFFFAOYSA-N 304.354 -0.329 0 50 DBAA CS(=O)(=O)CC(=O)N[C@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1 244874299 WYOUICNUKGDXIS-KGYLQXTDSA-N 312.391 -0.076 0 50 DBAA O=S(=O)(CCNc1ccc2nnnn2n1)c1ccc(F)cc1 360782337 OIJCZHJEKNUQGX-UHFFFAOYSA-N 322.325 0.544 0 50 DBAA C[C@@H]1CCOCCN1Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 374984031 WJPRUQDJBFVFPT-SECBINFHSA-N 307.354 -0.429 0 50 DBAA Cc1nc2c(c(=O)n1C)CCN(C(=O)CN1CCOC1=O)CC2 426505978 YKKBBIHRVRZXIG-UHFFFAOYSA-N 320.349 -0.532 0 50 DBAA O=C(CN1CCCC[C@@H](O)C1=O)NCCn1ccccc1=O 644361397 NDNAVMBMEJXNAD-GFCCVEGCSA-N 307.350 -0.662 0 50 DBAA CCn1nc(C)c(C(=O)N2CCC[C@]2(COC)C(=O)NC)n1 818380475 ONVCWPCLBBDXIU-AWEZNQCLSA-N 309.370 -0.026 0 50 DBAA Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(C(=O)CO)C1 72427795 DXYKPGQVZJBZKL-GFCCVEGCSA-N 323.397 -0.654 0 50 DBAA Cn1nc(C(=O)NCCCN2CCOCC2)c2c1CCNC2 82807473 AISBUGFJDUBJDV-UHFFFAOYSA-N 307.398 -0.482 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N(C)[C@@H]2CCNC2)c(C)o1 179095276 OCYJQRSJGBGSMC-SECBINFHSA-N 301.368 -0.070 0 50 DBAA COCCc1ccc(S(=O)(=O)N[C@@H](CCO)C(=O)O)cc1 275068110 KTERSGZUHKLLCA-LBPRGKRZSA-N 317.363 -0.011 0 50 DBAA CC[C@@H](C(=O)N1C[C@@H](O)[C@H](N(C)CC(=O)O)C1)N(CC)CC 328602576 CDRQPVYFEFGTKT-YNEHKIRRSA-N 315.414 -0.305 0 50 DBAA CN1C(=O)[C@@H]2CCC[C@H]1CN(C(=O)CCCn1cnnn1)C2 670438679 NGNUSNHPPLNXQR-NEPJUHHUSA-N 306.370 -0.077 0 50 DBAA COc1nccnc1CN1CCN([C@@]2(C(N)=O)CCOC2)CC1 886026708 OOEPJMGTDPMQDP-HNNXBMFYSA-N 321.381 -0.753 0 50 DBAA Cn1c(=O)c2c(nc(N3CCCCC3)n2CCN)n(C)c1=O 89498 IVIYTYIOTWHOBS-UHFFFAOYSA-N 306.370 -0.617 0 50 DBAA Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@H](CO)[C@@H](O)C1 72143075 IHTQHZHULXJWSW-BDAKNGLRSA-N 323.802 -0.254 0 50 DBAA c1c(-c2nc([C@@H]3CCOC3)no2)nnn1CCN1CCNCC1 96167029 IIHJCLBUOSBQEI-LLVKDONJSA-N 319.369 -0.263 0 50 DBAA CS(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@H](N)C2)cc1F 123580417 PCBWTWXDSDMYCM-QMMMGPOBSA-N 322.383 -0.049 0 50 DBAA O=C(N[C@H]1COC2(CCNCC2)C1)c1cnc2nc[nH]n2c1=O 216142301 DPDLDZKXZXJXOY-SECBINFHSA-N 318.337 -0.942 0 50 DBAA NCC(=O)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cnc[nH]2)C1 216891350 FYNLXVDFVLKYKW-YPMHNXCESA-N 305.382 -0.250 0 50 DBAA Nc1[nH]nc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)c1Cl 219691189 UBGHGDBPHFWILA-PHDIDXHHSA-N 318.717 -0.366 0 50 DBAA CN(CC(=O)O)[C@@H]1CN(C(=O)c2cccc3c2OCO3)C[C@H]1O 328606144 QOUBGMZVRKMNSY-GHMZBOCLSA-N 322.317 -0.383 0 50 DBAA Cc1noc(C)c1CN1CC[C@@H](NC(=O)CN(C)C)[C@H](O)C1 426510924 ZBIDMOWTDATCIC-ZIAGYGMSSA-N 310.398 -0.096 0 50 DBAA CN(CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1CCNCC1 584896976 DLUUQPUYFFIJMT-HNNXBMFYSA-N 318.421 -0.117 0 50 DBAA CN(C)C(=O)C[C@@]1(O)CCCN(c2nccn3cnnc23)C1 643720272 ZWVHQUFYFUWMFX-AWEZNQCLSA-N 304.354 -0.066 0 50 DBAA Cn1cc(N)cc1C(=O)NCCc1nnc2c(=O)[nH]ccn12 2325868548 ASEQKTVFNNLTIR-UHFFFAOYSA-N 301.310 -0.689 0 50 DBAA CC(C)n1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 352295 GHUCXYRHZLBURT-UHFFFAOYSA-N 307.354 -0.149 0 50 DBAA O=C(C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1)NCCO 72156745 VHCZOTLUNPCOMN-SZTZYQKNSA-N 317.389 -0.001 0 50 DBAA CN1CCN([C@H]2CCN(c3ncccc3C(=O)O)C[C@@H]2O)CC1 216682670 NEYNADPCQZWCSJ-KBPBESRZSA-N 320.393 -0.033 0 50 DBAA Nc1nnnn1CC(=O)N[C@@H](c1ccccn1)[C@H]1C[C@H](O)C1 244574797 CRPKOKKJCREMQE-KBVBSXBZSA-N 303.326 -0.721 0 50 DBAA COc1ccc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)NC(=O)[C@H]32)c(OC)c1 245246098 IESSVKQDVYHAIA-RHYQMDGZSA-N 320.301 -0.310 0 50 DBAA C[C@H]1CN(C[C@H](O)CN[C@H]2CCc3ncnn3C2)C[C@@H](C)O1 257364999 BAHZSJICSPGHPE-RFQIPJPRSA-N 309.414 -0.347 0 50 DBAA CN1CCO[C@@H](CN(CC(N)=O)C(=O)N[C@H]2C=CCCC2)C1 583615468 AQJNALRSVNCMAJ-QWHCGFSZSA-N 310.398 -0.077 0 50 DBAA O=C1CC[C@H](NC(=O)C2CCN(c3ncccn3)CC2)C(=O)N1 1177130187 SLKFRLIJCJCCJV-NSHDSACASA-N 317.349 -0.386 0 50 DBAA O=C(CN1C(=O)CNC1=O)N[C@H]1COC[C@H]1Cc1ccncc1 1704299787 TYMHFWLFFZKYLQ-NEPJUHHUSA-N 318.333 -0.693 0 50 DBAA O=C([C@@H]1CC(c2ccccn2)=NO1)N1CCNS(=O)(=O)CC1 1875319126 ZXMAVWWSUVHLCS-LBPRGKRZSA-N 324.362 -0.664 0 50 DBAA COC(=O)[C@@H]1CC[C@H](CN)CN1C(=O)CCc1cn(C)nn1 1875356553 QABXENBAUTVCJJ-PWSUYJOCSA-N 309.370 -0.513 0 50 DBAA CNC(=O)C[C@@H]1CN(C(=O)COc2ccc(F)cn2)C[C@H]1O 1875404006 PMRKFQBOCNAQNT-MWLCHTKSSA-N 311.313 -0.445 0 50 DBAA CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc(OC)nc(OC)n1 67851821 AICNWVATUSTWCK-WPRPVWTQSA-N 323.353 -0.828 0 50 DBAA CN1CCC[C@@]2(CCN(C(=O)CCN3CCNCC3)C2)C1=O 67954389 XEQCJGIIIKJHIK-INIZCTEOSA-N 308.426 -0.247 0 50 DBAA CN1CCN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1C(=O)O 106695811 XYLVMGLZBDGNBR-LBPRGKRZSA-N 321.381 -0.357 0 50 DBAA CC(C)C(=O)N[C@@H](CO)C(=O)N[C@H]1c2ccccc2C[C@H]1O 292052250 FMMQPDRPTBEVLD-MJBXVCDLSA-N 306.362 -0.106 0 50 DBAA CN(C)S(=O)(=O)CCC(=O)N1CC[C@](O)(C(F)(F)F)C1 408396741 QEBQPWFNSNMCBX-SECBINFHSA-N 318.317 -0.206 0 50 DBAA CCCNC(=O)NC(=O)CN(C)C1(C(=O)OC)CC(OC)C1 1615587169 CAGGGQWKNLVLIX-UHFFFAOYSA-N 315.370 -0.125 0 50 DBAA Cn1ccnc1[C@@H]1CN(C(=O)CO[C@H]2CC[C@H](N)CC2)C[C@H]1N 2325774970 LUDRUHFOYYKKNG-AAVRWANBSA-N 321.425 -0.040 0 50 DBAA CCN(C)S(=O)(=O)N1CCC2(CC1)NC(=O)C[C@H]2C(=O)O 92106908 IUCOPFLGOBIMEO-VIFPVBQESA-N 319.383 -0.762 0 50 DBAA CN1CC(=O)N2CCN(C(=O)NCc3ccsc3)C[C@@H]2C1=O 426358281 IWVIKPUJDXVAJA-LLVKDONJSA-N 322.390 -0.058 0 50 DBAA CCCCNC(=O)CN(C)C(=O)NC[C@H]1CCS(=O)(=O)C1 952980767 XQAXPUWEXSBYBL-LLVKDONJSA-N 319.427 -0.021 0 50 DBAA CN(C)CC[C@H](NC(=O)N1CC[C@@](O)(C(N)=O)C1)C(C)(C)C 1615057292 RITGGAMJITVFFE-NHYWBVRUSA-N 314.430 -0.016 0 50 DBAA C[C@H]1CCCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 445185 ZWLSVBSKMVEQFK-JTQLQIEISA-N 319.365 -0.165 0 50 DBAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 490161 IHNHAHWGVLXCCI-CYDGBPFRSA-N 318.278 -0.299 0 50 DBAA biogenic Cc1cc(=O)[nH]c(SCC(=O)N2CCC(C(N)=O)CC2)n1 17721222 FTOLLINVRSCDQI-UHFFFAOYSA-N 310.379 -0.106 0 50 DBAA CC(C)SCC(=O)N1C[C@H](O)[C@@H](N2CCN(C)CC2)C1 71754001 XDHNNXHKPGRVNK-STQMWFEESA-N 301.456 -0.053 0 50 DBAA CCC[C@@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)C[C@H]1N(C)C 82134355 UQROJTUNPPERKV-ZYHUDNBSSA-N 308.382 -0.206 0 50 DBAA CN(C(=O)Cc1noc2ccccc12)[C@H]1CS(=O)(=O)C[C@@H]1O 212641056 SURNUXNQVAUNIL-RYUDHWBXSA-N 324.358 -0.013 0 50 DBAA COC[C@@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1ccnn1C 222580647 JTEFEDLRZOGWLV-SNVBAGLBSA-N 321.337 -0.918 0 50 DBAA Cc1cc(=O)n(CCN(CCO)Cc2nccn2C)c(O)n1 240825103 QMVCELOTLMMEFU-UHFFFAOYSA-N 307.354 -0.515 0 50 DBAA CN(C)c1cc(C(=O)NC[C@H](O)C(N)=O)c2ccccc2n1 408515038 QBUIEVXZXROXPD-LBPRGKRZSA-N 302.334 -0.123 0 50 DBAA Cc1nn(CCNS(=O)(=O)N2CCOCC2)c(C)c1C 825290531 HOTSRHUEOKCKEW-UHFFFAOYSA-N 302.400 -0.025 0 50 DBAA CN1CCN([C@H]2CCN(C(=O)CSc3nncn3C)C2)CC1 1529166977 GJEVMEOIZWAGIM-LBPRGKRZSA-N 324.454 -0.245 0 50 DBAA O=C(CCn1cnnc1)N1CCN2[C@@H](C3CC3)COC[C@H]2C1 1875249641 LZBDKMKJRCWGGP-ZIAGYGMSSA-N 305.382 -0.010 0 50 DBAA Cc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1 285370 MVLNPTLJIKYRCR-UHFFFAOYSA-N 318.293 -0.631 0 50 DBAA COc1cccc(C(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)c1 14543284 OUVTXLGUHPNYQA-CYBMUJFWSA-N 317.345 -0.180 0 50 DBAA NC(=O)C1(C(=O)N2CCN(Cc3ccccc3)C[C@H](O)C2)CC1 97732580 DSGVENMVWDLCRH-AWEZNQCLSA-N 317.389 -0.043 0 50 DBAA O=C(C[C@H]1NC(=O)NC1=O)NCCN1CCc2ccccc2C1 214981481 BESIRBRKUPZHIS-CYBMUJFWSA-N 316.361 -0.241 0 50 DBAA Cc1nc(C[C@@H]2CCCN(C(=O)CN3CCNCC3=O)C2)no1 237771846 PPITYOSUEXSABE-LBPRGKRZSA-N 321.381 -0.409 0 50 DBAA O=C(N[C@@H]1CCN(Cc2ccccn2)C[C@H]1O)c1c[nH]c(=O)[nH]1 252509805 YWBFBODYEJYUPJ-DGCLKSJQSA-N 317.349 -0.537 0 50 DBAA CCOC(=O)[C@H](CNC(=O)CNC(=O)CN)Cc1ccccc1 262460283 XJRUVHVSVMEWGU-ZDUSSCGKSA-N 321.377 -0.401 0 50 DBAA CCN1CCO[C@@H](C(=O)N2CC(n3cc(C(C)(C)O)nn3)C2)C1 374801794 OVUWBVXDIVXGID-GFCCVEGCSA-N 323.397 -0.391 0 50 DBAA C[C@@H]1CN(C(=O)NCCN2C(=O)CNC2=O)CC[C@H]1C(=O)O 626753301 JVHDLVBUZZVKMG-RKDXNWHRSA-N 312.326 -0.710 0 50 DBAA COC[C@@H](NC(=O)C[C@@H](CNC(C)=O)CC(C)C)C(N)=O 1361359619 SEONWVHWPJMMIM-NWDGAFQWSA-N 301.387 -0.209 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccco1 1704301187 OCJNMHJSJXOSFG-VHSXEESVSA-N 302.352 -0.084 0 50 DBAA COc1cc(OC)nc(N2CCC3(CC2)CNC(=O)CO3)n1 2356143395 GCSDVRQDIKGMPS-UHFFFAOYSA-N 308.338 -0.021 0 50 DBAA CCn1nc(CO)c2c1CCN(C(=O)[C@@H]1CN(C)CC[C@H]1O)C2 2356170975 HRFIUDPZAZWEIM-IUODEOHRSA-N 322.409 -0.407 0 50 DBAA COc1ccc(C(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1 14534429 HZLMLQPZQQTGSV-CYBMUJFWSA-N 317.345 -0.180 0 50 DBAA Cc1nn[nH]c1C(=O)N1CCN(C)[C@]2(CCNC(=O)CC2)C1 91594678 XFGJDVSIYRMXBI-CQSZACIVSA-N 306.370 -0.460 0 50 DBAA O=C(Cn1cnnn1)N1C[C@H](CO)[C@H](CN2CCCCC2)C1 91736442 MJLQRWYMTDWLEL-CHWSQXEVSA-N 308.386 -0.774 0 50 DBAA O=C(O)[C@H]1CN(C(=O)Cn2nnc3ccccc3c2=O)CCO1 362573381 RVCZIBYENRNSBO-LLVKDONJSA-N 318.289 -0.897 0 50 DBAA CO[C@H]1C[C@@H](C(=O)N2CCN(c3cnn(C)c3)C(=O)C2)N(C)C1 408040107 CXGSSFJCGBVXFR-STQMWFEESA-N 321.381 -0.686 0 50 DBAA Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@H]1CCOC[C@@H]1O 859374179 VGDFLMCYMQIKFE-YUMQZZPRSA-N 309.775 -0.190 0 50 DBAA Nc1nccnc1C(=O)NC[C@H](O)CNC(=O)[C@H]1CC12CC2 1433252680 ZXAIMYCDAGDXSA-RKDXNWHRSA-N 305.338 -0.934 0 50 DBAA CC(C)CN1CCN(C(=O)[C@H]2NCc3ncncc32)CC1=O 1775962449 LFNSOAUMDZOGST-AWEZNQCLSA-N 303.366 -0.052 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1n[nH]c3c1CCCC3)C2 1857714682 HJORMJLWECFZDE-ZJUUUORDSA-N 304.350 -0.125 0 50 DBAA CN1CCO[C@@H](c2nc(CC(N)=O)nn2-c2ccccn2)C1 1857736909 QEYPBBKNSYMHEU-SNVBAGLBSA-N 302.338 -0.307 0 50 DBAA Cn1c(=O)n(CCC(=O)N2CCSCC2)c(=O)c2nc[nH]c21 1875339401 ILQOPMOFVMBKCF-UHFFFAOYSA-N 323.378 -0.611 0 50 DBAA C[C@H](O)CONC(=O)[C@@H]1[C@H](O)C(=O)N(C)[C@H]1c1ccccc1 1875369762 FXXGUKVRDYQIQB-BQUFFADESA-N 308.334 -0.395 0 50 DBAA Cn1c(=O)[nH]cc(CC(=O)N2CCO[C@@H](C(F)(F)F)C2)c1=O 71762645 QESIZIBRYAHLBR-MRVPVSSYSA-N 321.255 -0.594 0 50 DBAA CN1CCc2[nH]nc(C(=O)N3CCc4c(nc[nH]c4=O)C3)c2C1 72134567 HXGQSXJXWTVXJH-UHFFFAOYSA-N 314.349 -0.321 0 50 DBAA Nc1nc(CCC(=O)N2CC[C@@]3(CC(=O)NC3=O)C2)cs1 77286991 ZJMXUOONZYCLDM-CYBMUJFWSA-N 308.363 -0.077 0 50 DBAA CNC(=O)[C@@H](NC(=O)[C@H]1COCCN1CC(F)F)C(C)C 187659091 MDSVSIPMMQKZSR-KOLCDFICSA-N 307.341 -0.161 0 50 DBAA CN(C)c1nc(CNC(=O)Cc2c[nH]c(=O)n(C)c2=O)cs1 223306824 LUARZJXOBFXUCP-UHFFFAOYSA-N 323.378 -0.545 0 50 DBAA C[C@@H]1CCO[C@H]1C(=O)N1CCC[C@H](n2cnc(C(N)=O)n2)C1 299753005 WLHDTPHQKNMMQC-OUAUKWLOSA-N 307.354 -0.035 0 50 DBAA CN(CC(=O)O)[C@@H]1CN(C(=O)C[C@H]2CCCCO2)C[C@H]1O 328602959 DKHYODFQPRAPGC-IJLUTSLNSA-N 300.355 -0.466 0 50 DBAA COC[C@@H](C)S(=O)(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1 328645933 ZVECCJPAFRMKJC-WXHSDQCUSA-N 317.411 -0.208 0 50 DBAA CO[C@H]1C[C@H](C(=O)NCc2ccoc2)N(S(C)(=O)=O)C1 363870665 WQVGHGZUJQRRRO-WDEREUQCSA-N 302.352 -0.055 0 50 DBAA NS(=O)(=O)c1cccnc1N1CCN([C@H]2CCOC2)CC1 366845103 DHHDYXGNRPDQFF-NSHDSACASA-N 312.395 -0.360 0 50 DBAA C[C@@H]1CCN(C(=O)NCCN2C(=O)CNC2=O)C[C@H]1C(=O)O 579948560 LXWUYRGYYWNSRB-RKDXNWHRSA-N 312.326 -0.710 0 50 DBAA CN1CC(N2C[C@@H](C(=O)NCCCc3ncnn3C)CC2=O)C1 952888316 PLYDMTJPGGIWNE-NSHDSACASA-N 320.397 -0.974 0 50 DBAA CN(CCCn1cccn1)C(=O)[C@H]1CCCN(CC(N)=O)C1 952976533 RXXIMSKZRAHXCG-ZDUSSCGKSA-N 307.398 -0.071 0 50 DBAA Cc1ncc(S(C)(=O)=O)c(N2CC3(CNC(=O)N3C)C2)n1 1857708753 LXMVFUGACLZONG-UHFFFAOYSA-N 311.367 -0.598 0 50 DBAA O=C(N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1)c1cncc(O)c1 1857721893 KYODIOGYSSYSDT-DYEKYZERSA-N 307.350 -0.259 0 50 DBAA OC[C@H](O)Cn1cnc2c(N3CCOC(F)(F)C3)ncnc21 1875269222 NRDSMNTYEIAHPT-MRVPVSSYSA-N 315.280 -0.391 0 50 DBAA Cn1c(=O)c(=O)n(CC(=O)N2CCOCC2)c2ccccc21 21943667 IEWGVUFOSSGEOU-UHFFFAOYSA-N 303.318 -0.441 0 50 DBAA CCc1n[nH]c(SCC(=O)N2C[C@H](N)C[C@H]2C(=O)NC)n1 67696537 YXMKOCODFIMYMP-SFYZADRCSA-N 312.399 -0.867 0 50 DBAA CC(=O)N[C@H]1CCN(C(=O)c2cc(CN3CCOCC3)on2)C1 67878532 UWLAXXBHPVBWQU-LBPRGKRZSA-N 322.365 -0.143 0 50 DBAA O=C([C@H]1C[C@@H](O)CN1)N1CCN(CCOc2ccccc2)CC1 238006722 ZEQWSQRUMWHHBR-GDBMZVCRSA-N 319.405 -0.068 0 50 DBAA O=C1NC(=O)[C@H](CC(=O)N2CCc3ccccc3[C@H]2C(=O)O)N1 864096717 CHDOPVHTHOOZEQ-JQWIXIFHSA-N 317.301 -0.205 0 50 DBAA O=C(O)c1n[nH]cc1CN1C[C@@H](O)[C@H](Cc2cnccn2)C1 1529090043 FADKDDRPZBTYHB-BXKDBHETSA-N 303.322 -0.067 0 50 DBAA O=C(O)CO[C@H]1COCC[C@@H]1NC(=O)c1cn2cccnc2n1 1565510625 KPXBEOZPDYDCAA-ONGXEEELSA-N 320.305 -0.282 0 50 DBAA Cn1ncc(N2CCC(CNC(=O)C3(N)CC3)CC2)cc1=O 77489446 KXMOQCFSQNGAOQ-UHFFFAOYSA-N 305.382 -0.396 0 50 DBAA C[C@H]1CNCCN1C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 126055262 KTKGPMUNSYLQMO-NSHDSACASA-N 316.361 -0.100 0 50 DBAA O=C(C[C@H]1NC(=O)NC1=O)NCc1noc(-c2ccccc2)n1 215160401 PFNPXGHAUPPYPT-SECBINFHSA-N 315.289 -0.049 0 50 DBAA C[C@H](C(=O)NC(=O)NC1CC1)N1CCC[C@](O)(CC(N)=O)C1 591645218 OCXXNQJFXZVYCJ-OTYXRUKQSA-N 312.370 -0.935 0 50 DBAA C[C@H]1CN(C(=O)NCc2ncc3c(n2)CCOC3)CC(=O)N1C 651209962 XBMFGFAVPJFRPF-JTQLQIEISA-N 319.365 -0.079 0 50 DBAA CCCCS(=O)(=O)N[C@H]1COC[C@@H]1N1CCN(C)CC1 822880489 VLCFGAIINMQAGL-STQMWFEESA-N 305.444 -0.279 0 50 DBAA CO[C@@H]1CCC[C@@H]1S(=O)(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1 912518443 YTZGTDXOSTWRIJ-KKOKHZNYSA-N 316.383 -0.607 0 50 DBAA CC(C)CN(C)S(=O)(=O)N1C[C@@H](N)[C@H](c2cn(C)cn2)C1 1775962191 YJYKITBUGYDEMI-VXGBXAGGSA-N 315.443 -0.021 0 50 DBAA Cc1cc2c(cn1)CN(C(=O)c1cc(=O)n(C)c(=O)n1C)C2 1857700209 CTXTZCBMJBZBRW-UHFFFAOYSA-N 300.318 -0.057 0 50 DBAA Cc1cc(C)n(CC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3C)n1 1857710484 ZHLPFNXNJTZHQN-OLZOCXBDSA-N 306.366 -0.184 0 50 DBAA OC[C@@H](O)Cn1cnc2c(N3CCOC(F)(F)C3)ncnc21 1875269223 NRDSMNTYEIAHPT-QMMMGPOBSA-N 315.280 -0.391 0 50 DBAA O=C(c1cn2c(n1)CCNCC2)N1CCC[C@@]12CCCNC2=O 2356165399 GVBPYBVSPNJHLF-MRXNPFEDSA-N 317.393 -0.086 0 50 DBAA Cc1cn([C@@H]2C[C@@H]3O[P@@](=O)(O)OC[C@@H]3O2)c(=O)[nH]c1=O 3875127 QSJFDOVQWZVUQG-FXQIFTODSA-N 304.195 -0.352 0 50 DBAA biogenic,in-vitro Cc1nnnn1CCC(=O)N1CCC(N2CCC[C@H](O)C2)CC1 72478773 DILJHIQJWNANTA-AWEZNQCLSA-N 322.413 -0.181 0 50 DBAA CS(=O)(=O)N1CCN(C(=O)N2CCCC2)C[C@H](C(=O)O)C1 97813604 GVWMBOXLFLTLOZ-JTQLQIEISA-N 319.383 -0.520 0 50 DBAA O=C1CC[C@@H](C(=O)N2CCCC3(CCNCC3)C2)NC(=O)N1 534578881 DRQSTFNTQSLRPZ-NSHDSACASA-N 308.382 -0.033 0 50 DBAA O=C(O)[C@H]1CN(S(=O)(=O)c2cccc3c2OCO3)CCO1 578116858 LQYIEFKLWQAMTF-SECBINFHSA-N 315.303 -0.111 0 50 DBAA COC[C@H]1[C@@H](NC(=O)CN2C(=O)CN(C)C2=O)[C@H]2CCO[C@H]21 1565530659 IYACRAQVABBCFS-FIDNZITISA-N 311.338 -0.954 0 50 DBAA Cc1cn(CC(=O)NCc2[nH]nc3ncccc23)c(=O)nc1O 1775983973 XCVJRZDLBUYWBQ-UHFFFAOYSA-N 314.305 -0.155 0 50 DBAA CN1C(=O)CCO[C@H]2CN(C(=O)c3n[nH]c4c3COCC4)C[C@@H]21 1857708992 XPYNGJFFJOVUNT-RYUDHWBXSA-N 320.349 -0.446 0 50 DBAA NC(=O)c1ncn(C2CCN(C[C@H]3CCC(=O)NC3)CC2)c1N 2325869584 VAXNRADJIDZOJY-JTQLQIEISA-N 320.397 -0.273 0 50 DBAA CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 3201336 ZHGRWRHFXFHHCV-HQJQHLMTSA-N 316.335 -0.243 0 50 DBAA OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](O)[C@@H]1O 13783916 HJXWZGVMHDPCRS-FJFJXFQQSA-N 321.120 -0.255 0 50 DBAA in-vitro NC(=O)C1CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1 20427594 LQZFOSKURNGMOT-UHFFFAOYSA-N 300.322 0.000 0 50 DBAA COc1ccccc1N1CCN(C(=O)[C@@H]2CNC(=O)N2)CC1=O 82098519 PTRDYRWILGDSFF-JTQLQIEISA-N 318.333 -0.448 0 50 DBAA C[C@@H]1CCNC[C@@H]1NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 186666814 KKTKIRFSZYKZSJ-MFKMUULPSA-N 316.361 -0.196 0 50 DBAA Cn1cc(C(=O)NCc2n[nH]c3c2CCCCC3)c(=O)[nH]c1=O 216209598 SFMPCHJGAHLFJA-UHFFFAOYSA-N 317.349 -0.004 0 50 DBAA CN(C)CCN1C(=O)CC[C@@H]1CCNC(=O)c1cnc(O)cn1 299755832 DIVDDZAPXXHWIB-LLVKDONJSA-N 321.381 -0.145 0 50 DBAA CN(CC1CC1)C[C@H]1CN(C(=O)CS(C)(=O)=O)CCO1 328629033 HUSUUIVGAHRXNQ-LBPRGKRZSA-N 304.412 -0.400 0 50 DBAA CNS(=O)(=O)[C@@H]1CCCN(C(=O)C2CN(C(C)=O)C2)C1 365044092 JNFAXFGDNBJSEA-LLVKDONJSA-N 303.384 -0.995 0 50 DBAA COC[C@@H]1CN(C(=O)NCc2nc(N(C)C)n[nH]2)C[C@@H](C)O1 637787910 RKGGDVPBVPZDLX-ZJUUUORDSA-N 312.374 -0.184 0 50 DBAA O=C1NCCC[C@H]1CNC(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1 659406484 RQVNMGDPWFAIOY-IMSIIYSGSA-N 311.338 -0.745 0 50 DBAA CC[C@@H]1[C@H](CO)CCN1C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1OC 666098539 VFSHYHXGOLHGGE-QCNOEVLYSA-N 320.411 -0.399 0 50 DBAA O=C1NC(=O)[C@H](CCC(=O)N2CCN(C3CCCC3)C(=O)C2)N1 952988828 PYQUKVPYYKWYHS-NSHDSACASA-N 322.365 -0.412 0 50 DBAA Cc1c(Cl)c(C(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)nn1C 1940196196 QRFNBXSBKGAQDR-AMDBMLIDSA-N 301.730 -0.361 0 50 DBAA COC(=O)[C@H](C)n1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O 5076451 DARFLVAPOULWGH-QMMMGPOBSA-N 319.321 -0.271 0 50 DBAA CC1CCN(C(=O)Cn2nnnc2CN2CCOCC2)CC1 20599173 NIQKXYXRSUWXAQ-UHFFFAOYSA-N 308.386 -0.236 0 50 DBAA CCOC(=O)Cn1nnnc1NC(=O)NCc1ccncc1 23231919 UQFOFSKHDMWAMJ-UHFFFAOYSA-N 305.298 -0.047 0 50 DBAA CC(=O)N1CCc2c(nc(N(C)C)nc2N[C@@H](C)C(N)=O)C1 77405966 XOUDUKXFJMNXGW-QMMMGPOBSA-N 306.370 -0.267 0 50 DBAA O=C(NCc1cc2n(n1)CCCN(C[C@H](O)CO)C2)C1CCC1 82121988 ZUVNEAYZXYOGBB-HNNXBMFYSA-N 322.409 -0.142 0 50 DBAA Cn1nccc1S(=O)(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 274162334 MTJIJQJUZMQOAQ-VIFPVBQESA-N 322.412 -0.878 0 50 DBAA CC(C)C(=O)NCC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1 299761463 ROPNGLUDGTXHBS-NWDGAFQWSA-N 307.354 -0.278 0 50 DBAA COC(=O)c1cccc(OCCN2C[C@H](O)C[C@H]2C(N)=O)c1 596621525 MQCNFKGVNDAWNK-YPMHNXCESA-N 308.334 -0.228 0 50 DBAA COC[C@@H]1CN(C(=O)NCc2nc(N(C)C)n[nH]2)C[C@H](C)O1 637787907 RKGGDVPBVPZDLX-UWVGGRQHSA-N 312.374 -0.184 0 50 DBAA C[C@@H]1CN(C(=O)NCc2ncc3c(n2)CCOC3)CC(=O)N1C 651209963 XBMFGFAVPJFRPF-SNVBAGLBSA-N 319.365 -0.079 0 50 DBAA O=C1CN(c2ccc(C(=O)N[C@H]3COCC[C@@H]3O)cc2)C(=O)N1 1565530075 AWSNEZICTIZQAW-RYUDHWBXSA-N 319.317 -0.378 0 50 DBAA O=C(NCC(=O)N1CC[C@@H]2CCNC[C@@H]21)c1ncccc1O 1875269913 RRNGLRPDHGBVCR-QWRGUYRKSA-N 304.350 -0.273 0 50 DBAA Cn1nnc([C@@H]2CN(C(=O)CCN3CCCCC3=O)CCO2)n1 2356140996 UNZQNUALFQVKJI-NSHDSACASA-N 322.369 -0.487 0 50 DBAA C[C@@](O)(CNC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O 262346463 DKZSQNZEYDPCEW-CQSZACIVSA-N 306.274 -0.766 0 50 DBAA Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCO[C@H]2CNC[C@H]21 583615007 GYTNXVPFRURVTH-BDAKNGLRSA-N 320.802 -0.257 0 50 DBAA Nc1ncc(S(=O)(=O)NCCCOC[C@@H]2CCCO2)cn1 877870557 BGYAMVNMDXPAGR-JTQLQIEISA-N 316.383 -0.077 0 50 DBAA O=C(O)[C@@]1(N2CCN(Cc3nnnn3C3CC3)CC2)CCOC1 886072008 WYJJXYNXPNCWEO-CQSZACIVSA-N 322.369 -0.631 0 50 DBAA CS(=O)(=O)CCN1CCCN(C(=O)[C@@H]2CCOC2)CC1 980802096 LYASHLAVRWOYQG-GFCCVEGCSA-N 304.412 -0.398 0 50 DBAA Cc1cn(CC(=O)N2C[C@H](C)[C@@](O)(C3CC3)C2)c(=O)nc1O 1565530327 GPIYXCTUKWCEBQ-ZUZCIYMTSA-N 307.350 -0.123 0 50 DBAA O=C(CN1CCNCC1)NC[C@]12CNC[C@@]1(C(F)(F)F)C2 1615555862 YSNIIHSOULRPOG-RYUDHWBXSA-N 306.332 -0.450 0 50 DBAA Cc1nnc(CNS(=O)(=O)CC[C@H]2CCS(=O)(=O)C2)o1 1857704953 MFPGNLCHLGHDHK-SECBINFHSA-N 323.396 -0.378 0 50 DBAA O=C(c1cncc(N2CC[C@H](CO)[C@@H](O)C2)n1)N1CCOCC1 1857715642 AXLPWDUXUZCXOE-YPMHNXCESA-N 322.365 -0.872 0 50 DBAA Cc1cnc2nc(C(=O)N[C@@]3(C(=O)O)C[C@H](O)C3(C)C)nn2c1 2325849756 ZPIFCHOABMHRKJ-RMLUDKJBSA-N 319.321 -0.223 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1ccc2c(c1)OCO2 67540402 QFHHJEGVPXUUCW-QWRGUYRKSA-N 305.334 -0.368 0 50 DBAA O=C(NC1CC1)[C@@H]1CNCCN1C(=O)CCn1ccccc1=O 72126457 IOSWGNSBRNPGLQ-ZDUSSCGKSA-N 318.377 -0.683 0 50 DBAA O=C(c1c[nH]nc1-n1cnnn1)N1CCO[C@H](C(F)(F)F)C1 72143953 JEUHVIZRTKTRGO-ZETCQYMHSA-N 317.231 -0.211 0 50 DBAA Cn1ncc(N2CCN(C[C@]3(O)CCCNC3)CC2)cc1=O 72412057 YLRLTUOLVXFOJW-HNNXBMFYSA-N 307.398 -0.983 0 50 DBAA CS(=O)(=O)c1cnc(NCCO)nc1[C@@H]1CCCNC1 72432804 SXHCGEGVIPKKBO-SECBINFHSA-N 300.384 -0.249 0 50 DBAA COCCOc1cncc(C(=O)NCCN2C(=O)CNC2=O)c1 282348062 WLTQBTDTGGRZRH-UHFFFAOYSA-N 322.321 -0.612 0 50 DBAA CN1CCN([C@H]2COC[C@@H]2NC(=O)c2n[nH]c3c2CCC3)CC1 426478083 VDHAMBWZONESDN-KBPBESRZSA-N 319.409 -0.357 0 50 DBAA C[C@@H](CS(C)(=O)=O)NS(=O)(=O)c1cncc(C(=O)O)c1 580069830 AXJQPAHJGQOGNT-ZETCQYMHSA-N 322.364 -0.509 0 50 DBAA COCC(COC)NC(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1 659402918 AXGIVJLLOWYJAY-NOZJJQNGSA-N 302.327 -0.610 0 50 DBAA CN(C)CC1(CO)CCN(C(=O)CSCC(N)=O)CC1 828690264 QEXLWZKOFJGVRV-UHFFFAOYSA-N 303.428 -0.632 0 50 DBAA Cn1nc(CN2CCCC[C@@H](NC(=O)C3CC3)C2=O)n(C)c1=O 952850729 PLUIIHOFLZEHRL-LLVKDONJSA-N 321.381 -0.474 0 50 DBAA Cc1cncc(C(=O)N[C@H]2CCN(CC(=O)N(C)C)C[C@@H]2O)c1 1090163753 QMKRODGNHOPFQG-KBPBESRZSA-N 320.393 -0.357 0 50 DBAA Cc1cc(C(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)[nH]n1 71752693 DWUFTNSDNZZCBV-SECBINFHSA-N 302.356 -0.892 0 50 DBAA Cc1cc(NC(=O)[C@@H](C)N2CCC[C@@]3(C2)NC(=O)NC3=O)on1 333111775 FOOJWNQCROMICQ-OTYXRUKQSA-N 321.337 -0.016 0 50 DBAA O=C(N[C@H]1C[C@@H](O)[C@@H]1n1cccn1)c1cn(CC2CC2)nn1 616766479 BVKPYKJOGXJRJI-CYZMBNFOSA-N 302.338 -0.011 0 50 DBAA Cc1nc(SCCNC(=O)CN2CCCN(C)CC2)n[nH]1 823778338 FAIQXCAEKRCRLO-UHFFFAOYSA-N 312.443 -0.041 0 50 DBAA CCS(=O)(=O)NC1CCN([C@H](C)c2nnnn2C)CC1 903009423 HYBMOGDQEDEKRS-SECBINFHSA-N 302.404 -0.325 0 50 DBAA CN1C(=O)[C@H]2COC[C@@H]1CN(CC(=O)Nc1cnn(C)c1)C2 2356153866 YATBOXJQYVMPJG-PWSUYJOCSA-N 307.354 -0.852 0 50 DBAA Cn1nccc1CNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 2808137 GIOHZNJVWCAFDL-SNVBAGLBSA-N 300.384 -0.292 0 50 DBAA CCN1CCN(C(=O)CCN(C)S(C)(=O)=O)[C@@H](C)C1=O 71753051 UKPMWWPOKXUXDX-JTQLQIEISA-N 305.400 -0.653 0 50 DBAA CN(C)Cc1nnc([C@@H]2CCCN(C(=O)CNC(N)=O)C2)n1C 72426850 KFBVHSPSYCJSAT-SNVBAGLBSA-N 323.401 -0.749 0 50 DBAA O=C(c1ccc(Cn2cnnn2)cc1)N1CCOC[C@@H](CO)C1 77405971 ICUFHGBVRBLWCF-CYBMUJFWSA-N 317.349 -0.198 0 50 DBAA CN(C)C[C@@](C)(O)CNC(=O)c1ccc(-n2cnnn2)cc1 178717613 LRNDUUHRIOCQSO-AWEZNQCLSA-N 304.354 -0.295 0 50 DBAA Cn1c(=O)[nH]cc(CC(=O)NCCc2csc(N)n2)c1=O 223115928 BBMJNOAKRIWCEI-UHFFFAOYSA-N 309.351 -0.986 0 50 DBAA CC(C)CN1CCN(S(=O)(=O)c2ccnn2C)CC1=O 275155119 HOGFAHBUICVCGZ-UHFFFAOYSA-N 300.384 -0.091 0 50 DBAA CNC(=O)[C@@H]1CN(CCN2C(=O)NC3(CCCC3)C2=O)CCO1 364677132 QLDGJEXSAUNCQH-NSHDSACASA-N 324.381 -0.702 0 50 DBAA O=C(CN1CC(=O)NC1=O)NC[C@@]1(O)CCc2ccccc21 370930516 BYEMHHNJRXUZCH-HNNXBMFYSA-N 303.318 -0.512 0 50 DBAA C[C@]1(O)CCN(C(=O)c2cc(N3CCNC(=O)C3)ccn2)C1 408270735 RPSZVBIXKJTDSI-HNNXBMFYSA-N 304.350 -0.385 0 50 DBAA CC[C@H](NC(=O)CN1C(=O)CN(C)C1=O)c1ncnn1CC 426399278 UBRWJBMSRGEPNW-VIFPVBQESA-N 308.342 -0.241 0 50 DBAA CO[C@H]1CN(C)C[C@@H]1NC(=O)c1cnc(N2CCOCC2)nc1 534586373 QRNUBMLIPRJSOU-STQMWFEESA-N 321.381 -0.628 0 50 DBAA CCn1c(C(=O)NC[C@]2(CO)COC[C@@H](C)N2C)cnc1O 1875403373 UYBKXFQVFIUKMR-YGRLFVJLSA-N 312.370 -0.580 0 50 DBAA COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](C)N1CCC(O)CC1 2325870260 PPQLUGPHLUXOKS-GXFFZTMASA-N 324.381 -0.545 0 50 DBAA O=C1CCC(C(=O)NCc2cccnc2N2CCOCC2)=NN1 11815539 XQIXBNAGBLXRHM-UHFFFAOYSA-N 317.349 -0.200 0 50 DBAA C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NCc3ccccc3F)CN2C1=O 14749506 MKXLLMODRVKRDR-DTCNJJKHSA-N 321.352 -0.236 0 50 DBAA CN(C[C@@H](O)CO)c1nc(-c2cccnc2)nc2c1CCNC2 71721642 XPHATXHHBYKKRJ-GFCCVEGCSA-N 315.377 -0.026 0 50 DBAA CCN(C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1 77406397 MYCJWBGTZOZAMI-WDEREUQCSA-N 311.411 -0.492 0 50 DBAA C[C@]1(O)CCN(C(=O)c2cnn3cc(CCO)cnc23)C[C@@H]1O 97505800 JPWSDJBEHRSEGO-WFASDCNBSA-N 320.349 -0.778 0 50 DBAA CCS(=O)(=O)NCCCNS(=O)(=O)C/C=C/Cl 253431608 WLFGTDRBQMARQH-HWKANZROSA-N 304.821 -0.012 0 50 DBAA CN(C)c1ncccc1O[C@H]1CCN(C(=O)Cn2cnnn2)C1 275638573 NMEZONXXAIXENU-NSHDSACASA-N 317.353 -0.186 0 50 DBAA Cn1c(=O)c2nc(N3CCC[C@@H](CCO)C3)[nH]c2n(C)c1=O 386389477 SZODDNVTWRUNOL-VIFPVBQESA-N 307.354 -0.441 0 50 DBAA CCN(CC)S(=O)(=O)N1C[C@@H](OC)[C@H](c2cnn[nH]2)C1 657144630 OQJRIJPIZRIONJ-GXSJLCMTSA-N 303.388 -0.195 0 50 DBAA Cc1nccc(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)n1 1615736513 IHOQMFJTDZRROF-MNOVXSKESA-N 300.384 -0.526 0 50 DBAA Cn1c(C(=O)NCc2cccn3nccc23)cc(=O)n(C)c1=O 1772808636 WSZYKBYBMKDBMO-UHFFFAOYSA-N 313.317 -0.338 0 50 DBAA CN1C(=O)CCO[C@H]2CN(C(=O)c3ccc4ncnn4c3)C[C@@H]21 1857714450 VATHATQFSFSXJX-RYUDHWBXSA-N 315.333 -0.199 0 50 DBAA COC(=O)c1ccc(Cn2cc(CNC(=O)CN)nn2)s1 1875345724 HFTOHZKLNITUGN-UHFFFAOYSA-N 309.351 -0.251 0 50 DBAA CNS(=O)(=O)c1ccc(CN2CC[C@@](N)(C(=O)O)C2)cc1 67894235 BMPFBVDBJHMSBW-ZDUSSCGKSA-N 313.379 -0.418 0 50 DBAA O=C(O)[C@H]1CN(C(=O)Cn2ncnn2)CCN(C2CCCC2)C1 97463678 KGIHKCBODDJVII-LLVKDONJSA-N 322.369 -0.539 0 50 DBAA C[C@H]1CC[C@H](NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1 444318831 OMWCQDFFYWNKMA-UWVGGRQHSA-N 319.365 -0.262 0 50 DBAA CN1CCCC[C@H]1CN1CCN(C(=O)CCc2nn[nH]n2)CC1 631141626 VYORWUZEVUVQRE-ZDUSSCGKSA-N 321.429 -0.239 0 50 DBAA C[C@@H]1Cc2cc(C3=NN[C@@]4(O)NC(=O)NC(=O)C4=C3)ccc2O1 670420179 VNHMMXWMSZTTIC-MLXNANBUSA-N 314.301 -0.271 0 50 DBAA CCc1ncnc(N2CC(N3C[C@H](C(=O)NC)CC3=O)C2)c1F 888099380 WQJXATHCRTUUMG-SECBINFHSA-N 321.356 -0.039 0 50 DBAA C[C@@H](O)[C@H](O)CN1C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1 930925592 AYYIUXKPVNKZGZ-REBRKWNGSA-N 318.373 -0.155 0 50 DBAA Cc1nonc1C(=O)NC[C@@H]1OCCN(C)[C@H]1c1cncn1C 952852961 RLALMPFVCMAFJT-AAEUAGOBSA-N 320.353 -0.087 0 50 DBAA C[C@H]1C[C@@H](C)CN(C(=O)CN(C(CO)CO)S(C)(=O)=O)C1 952879830 SLDJFLNTFIWGEY-PHIMTYICSA-N 322.427 -0.894 0 50 DBAA CN(C)S(=O)(=O)C[C@H]1CN(Cc2cncnc2)C[C@@H]1O 1615963637 UHACPVLIFXECBY-NEPJUHHUSA-N 300.384 -0.839 0 50 DBAA CCCN(CCN(C)C)C(=O)C(=O)N1CCO[C@@H]([C@H](C)N)C1 1875266282 YQLDRTSMZQWZSU-QWHCGFSZSA-N 314.430 -0.639 0 50 DBAA CC(C)N1CCN(C(=O)CCN2C[C@@H](C(=O)O)CC2=O)CC1 65403643 AWLNLWMXMNJDDF-LBPRGKRZSA-N 311.382 -0.138 0 50 DBAA CC[S@](=O)CCC(=O)N1CCN2CCN(C)C(=O)[C@H]2C1 244659543 HEOGVRGTTOXMGS-GIPWTMENSA-N 301.412 -0.870 0 50 DBAA O=C(O[C@]12CC[C@@H](COC1)N2)C(=O)O[C@]12CC[C@@H](COC1)N2 261508474 SWZCOEIQBCCYOV-DUBDDPSESA-N 312.322 -0.970 0 50 DBAA CN1CC[C@H](N2CCN(c3cncc4ncnn34)CC2)C1=O 276471784 NQBCIXREVSCMLD-NSHDSACASA-N 301.354 -0.523 0 50 DBAA COCCCS(=O)(=O)N1CCN(Cc2cn(C)nn2)CC1 330540020 REDKGQZDIMFLJY-UHFFFAOYSA-N 317.415 -0.701 0 50 DBAA NS(=O)(=O)[C@@H]1CCN(C[C@@H](O)COc2ccccc2)C1 336825735 BZPSFCXZAUHYAD-DGCLKSJQSA-N 300.380 -0.211 0 50 DBAA Cn1cc(S(=O)(=O)NCCN2CCC[C@@](F)(CO)C2)cn1 367865344 OLNMQQJVKYWDRM-LBPRGKRZSA-N 320.390 -0.505 0 50 DBAA NS(=O)(=O)c1ccc(NC(=O)C[S@@](=O)CC(=O)O)cc1 5715363 CDPCAGDLTYBLMC-IBGZPJMESA-N 320.348 -0.894 0 50 DBAA CN1CC[C@H](C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)CC1=O 252668942 FZNCBPNPXDOSOH-BFHYXJOUSA-N 309.410 -0.088 0 50 DBAA NC(=O)NC(=O)CCNC(=O)[C@H]1CCN1Cc1ccccc1 253431510 RHLNADPSEMKKPS-GFCCVEGCSA-N 304.350 -0.038 0 50 DBAA CCOC[C@H](O)CN1CCC([C@@H](O)C(=O)NC2CC2)CC1 299747778 DZXBVWTVRTVJLV-ZIAGYGMSSA-N 300.399 -0.265 0 50 DBAA Cn1c(Cn2nc(C(F)(F)F)ccc2=O)cc(=O)n(C)c1=O 330459381 TVRZPNMKXHPLNP-UHFFFAOYSA-N 316.239 -0.292 0 50 DBAA CN(C)C(=O)CN(CCNC(=O)OC(C)(C)C)C[C@@H](O)CO 408522542 BCUQNYSHNVATGH-LLVKDONJSA-N 319.402 -0.746 0 50 DBAA Cc1nonc1CC(=O)N1C[C@H](n2ccnn2)[C@H](N(C)C)C1 685939997 ZWDDLLZDLGVZOP-NEPJUHHUSA-N 305.342 -0.474 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)Cc3ccoc3)C2)C1 685942296 MVRGUBXDGFIZHW-NSHDSACASA-N 305.334 -0.373 0 50 DBAA CC1=NO[C@H](COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)C1 1345042335 ORKHBPRHMNHFCC-GVFGIDLGSA-N 322.317 -0.143 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc[nH]2)C[C@@H]1O 1529167024 DDBUTOUPDXZLET-ONGXEEELSA-N 301.368 -0.661 0 50 DBAA Cc1nn(C)cc1S(=O)(=O)N1C[C@H]2COC[C@@H]1CN(C)C2 1704329905 DFOBZEHLANPUOS-RYUDHWBXSA-N 314.411 -0.320 0 50 DBAA Cc1nonc1OCCNC(=O)c1cc2n(n1)CCN(C)C2=O 1857672547 GSGVOTYYXUIYSE-UHFFFAOYSA-N 320.309 -0.531 0 50 DBAA Cn1cc(Cl)c(C(=O)N2CCO[C@H](c3nnn(C)n3)C2)n1 2356146369 CNSWBGOTGCJDNC-QMMMGPOBSA-N 311.733 -0.189 0 50 DBAA CSc1ncc(CNC(=O)CC[C@@H]2NC(=O)NC2=O)n1C 91746225 FONAKGXAKXFTQO-QMMMGPOBSA-N 311.367 -0.254 0 50 DBAA O=C(C[C@@H]1NC(=O)N(Cc2ccco2)C1=O)N1CCOCC1 263587427 GUFXWNXQGXFVJS-NSHDSACASA-N 307.306 -0.051 0 50 DBAA C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CC[C@@H](C(=O)O)C2)C1=O 269166995 FUPOVHOBDROVQD-XLKFXECMSA-N 309.322 -0.360 0 50 DBAA CO[C@H]1CCCCN(CC(=O)N2CC(=O)N(C3CC3)C2)C1=O 886077770 IJADWWFXVPSLMV-LBPRGKRZSA-N 309.366 -0.195 0 50 DBAA N=c1nn[nH]n1CC(=O)N1CCCN(Cc2ccccn2)CC1 952970093 RONMTHAEUOZZJM-UHFFFAOYSA-N 316.369 -0.785 0 50 DBAA O=C1NC(=O)N2CCN(C(=O)c3cnn4cccnc34)C[C@@H]12 1319581923 PLXHVLNJVBMMIL-VIFPVBQESA-N 300.278 -0.895 0 50 DBAA CON1CCC(CC(=O)NS(=O)(=O)c2cnccn2)CC1 1875312429 BWQWMNLYTVQUJX-UHFFFAOYSA-N 314.367 -0.055 0 50 DBAA O=C(O)[C@@H]1CN(c2nccc(N3CCC(O)CC3)n2)CCN1 71770825 YXUHCILGEJRECZ-NSHDSACASA-N 307.354 -0.700 0 50 DBAA CCN(C)CC(=O)NC[C@@H]1CCN(c2cnn(C)c(=O)c2)C1 77285444 MPTFODPEMGHILP-LBPRGKRZSA-N 307.398 -0.326 0 50 DBAA Cc1cc(N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)O)nc(N)n1 95360529 VHIALAUFTRBTPY-SECBINFHSA-N 305.338 -0.073 0 50 DBAA CN1CCCNC(=O)C12CCN(C(=O)Cn1ccnc1)CC2 215285694 BKGDGGAWLOVNLW-UHFFFAOYSA-N 305.382 -0.304 0 50 DBAA CNS(=O)(=O)N1CCN(C(=O)c2csnc2C)CC1 282913732 MZNDTPVFKNDVPW-UHFFFAOYSA-N 304.397 -0.326 0 50 DBAA Cc1[nH][nH]c(=O)c1CC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1 299802234 KAGADTWNFVPYBU-NWDGAFQWSA-N 318.337 -0.482 0 50 DBAA CN(CC(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1)C1CCNCC1 584884599 CZQQWWSZLJEAIQ-NEBZKDRISA-N 311.426 -0.740 0 50 DBAA CCn1cc(O[C@@H]2CN(C(=O)Cc3cnn(C)c3)C[C@H]2O)cn1 628246459 NLFQZCAGBUYKOU-ZIAGYGMSSA-N 319.365 -0.170 0 50 DBAA CC1(C)SC[C@H](C(=O)NCCN2CCNCC2)NC1=O 827776348 IQRFYMNIRWICDI-SNVBAGLBSA-N 300.428 -0.982 0 50 DBAA CC(C)OCCN1CCN(C(=O)[C@H]2CC[C@@H](C(=O)O)N2)CC1 1775960023 NSUQVCFSOSQCTH-OLZOCXBDSA-N 313.398 -0.239 0 50 DBAA CC(=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4557395 MJOQJPYNENPSSS-LPWJVIDDSA-N 318.278 -0.299 0 50 DBAA in-vitro Cc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)cc1 14749073 NQVGCRJFXVOEHF-AVGNSLFASA-N 317.345 -0.815 0 50 DBAA Cc1cnn(CC(=O)N2C[C@H](CO)[C@H](CN3CCOCC3)C2)c1 91707779 WSLYURYIPZYBAZ-HUUCEWRRSA-N 322.409 -0.409 0 50 DBAA C[C@@](O)(CNS(=O)(=O)c1cc(Cl)cnc1N)C(=O)O 263501401 TUVZWUODZNZZPW-SECBINFHSA-N 309.731 -0.569 0 50 DBAA C[C@@](NC(=O)CN1CCOCC1=O)(C(N)=O)c1ccccc1 280499425 PKDRSDSIIQLAOA-HNNXBMFYSA-N 305.334 -0.638 0 50 DBAA CN1C[C@H]2CN(c3ncnc(-n4cccn4)c3N)CCN2C1=O 364967443 CINZFOVFLBGPTL-JTQLQIEISA-N 314.353 -0.200 0 50 DBAA CNc1ncc(C(=O)N2C[C@@H](O)[C@H](Cc3cnccn3)C2)cn1 1704299553 RJFLZITZEHNHQV-ZWNOBZJWSA-N 314.349 -0.016 0 50 DBAA N=c1[nH]cc(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)s1 1857721630 YVBSECSHRWYIRI-GUBZILKMSA-N 312.395 -0.490 0 50 DBAA CCCN(CCN(C)C)C(=O)C(=O)N1CCO[C@H]([C@H](C)N)C1 1875266283 YQLDRTSMZQWZSU-STQMWFEESA-N 314.430 -0.639 0 50 DBAA COC(=O)/C=C/CCNC(=O)c1cn(CC(=O)N(C)C)nn1 1875312077 RXXPLBOJTQSZAN-GQCTYLIASA-N 309.326 -0.785 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NCc2nnc3n2CCCC3)C1 91707331 FEIJKWTVIAWXCU-LLVKDONJSA-N 320.397 -0.572 0 50 DBAA Cc1nc(C2CCN(C(=O)[C@H]3CN(C)C(=O)N3)CC2)cc(=O)[nH]1 95365822 LCEDYPUGWXKXOX-GFCCVEGCSA-N 319.365 -0.192 0 50 DBAA O=C(O)[C@H]1[C@@H]2C(=O)N(CCCN3CCOCC3)C[C@@]23C=C[C@H]1O3 101411366 UUKNQAYEDYLCKR-JXFSHQFZSA-N 322.361 -0.425 0 50 DBAA C[C@@H](N)C(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 164509925 NQPMKGFSVZMICO-SNVBAGLBSA-N 312.395 -0.670 0 50 DBAA COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1 205094039 XUWYBISTYZABLV-VIFPVBQESA-N 313.379 -0.176 0 50 DBAA O=C(O)CC1(NC(=O)Cc2c[nH]c(=O)[nH]c2=O)CCCCC1 219620404 WJVSPLQDNQQJHY-UHFFFAOYSA-N 309.322 -0.101 0 50 DBAA CCS(=O)(=O)CC(=O)N[C@H](c1cnn(C)c1)[C@H]1C[C@H](O)C1 220353728 PUYXDJWTCJLWBD-NDMJEZRESA-N 315.395 -0.217 0 50 DBAA C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCO[C@@H](C(=O)O)C1)CS2 221695119 IOSXTHYGGWUPJW-KKFJDGPESA-N 314.363 -0.248 0 50 DBAA COC[C@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)CN1C(=O)CN(C)C1=O 223792863 IYACRAQVABBCFS-ZFWZSOMGSA-N 311.338 -0.954 0 50 DBAA CCC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 225523228 FCVJVJFLGXCOCD-GHMZBOCLSA-N 302.396 -0.062 0 50 DBAA CN(C)[C@H]1CCN(CC(=O)NCc2cnn3cccnc23)C1 244633128 FXDLPVIUESMLTQ-ZDUSSCGKSA-N 302.382 -0.019 0 50 DBAA Cn1ccnc1C(=O)N1C[C@@H](c2c[nH]nn2)[C@@H](CC(=O)O)C1 299772702 BMLLXPOCEAEDTM-DTWKUNHWSA-N 304.310 -0.131 0 50 DBAA CNS(=O)(=O)[C@@H]1CCCN(C(=O)CN2CSCC2=O)C1 365274422 QVQJNUVFIHOOLL-SECBINFHSA-N 321.424 -0.941 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(C)ncc1O 584887556 JMMOECIRVVJJPD-MWLCHTKSSA-N 300.336 -0.363 0 50 DBAA CNC(=O)C[C@@]1(O)CCCN(S(=O)(=O)c2cccn2C)C1 643695954 FOKMCSFJDRSAHQ-ZDUSSCGKSA-N 315.395 -0.323 0 50 DBAA CCOCC1(C(=O)N2CC(N3C[C@@H](C(=O)NC)CC3=O)C2)CC1 685941981 KHEXFNDWVRVAOZ-NSHDSACASA-N 323.393 -0.392 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)N[C@@H]2CCc3n[nH]cc3C2)C1 952868689 RJOUHQFVEHRXST-ZYHUDNBSSA-N 305.382 -0.420 0 50 DBAA CN1CCC2(CC1)CN(C(=O)CCS(C)(=O)=O)CCN2C 952983876 YGGQXAVAWBJDLX-UHFFFAOYSA-N 317.455 -0.341 0 50 DBAA O=S1(=O)CC[C@@H](CCS(=O)(=O)NCCc2cnn[nH]2)C1 1857687970 NRGFDSVIBOKDBE-VIFPVBQESA-N 322.412 -0.909 0 50 DBAA CC(C)[C@@]1(O)CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1 1875275942 SDZDGOGJHWRQFV-OAHLLOKOSA-N 321.381 -0.432 0 50 DBAA O=C(Nc1cnc(N2CCNCC2)nc1)[C@@H]1Cc2nccn2C1 1875304639 QCCXKKDYVQSNSN-LLVKDONJSA-N 313.365 -0.106 0 50 DBAA Cc1[nH]nc(O)c1CC(=O)N1CCO[C@H](c2nnnn2C)C1 2356143295 BNIOZBLBWOIVHK-VIFPVBQESA-N 307.314 -0.910 0 50 DBAA CCN1CCN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1 20026480 QCJGMCBFTSEOTC-UHFFFAOYSA-N 306.370 -0.902 0 50 DBAA COCCCNC(=O)CN1CCN(c2ncc(F)cn2)CC1 269502830 QLKFZWSQGHCQSH-UHFFFAOYSA-N 311.361 -0.110 0 50 DBAA CN(C)S(=O)(=O)N1C[C@@H](c2cn(C)nn2)[C@@H](CC(=O)O)C1 299755767 CQHNGGSSFDJTSD-DTWKUNHWSA-N 317.371 -0.888 0 50 DBAA Cn1cc([C@@H]2CN(CCn3cncn3)C[C@@H]2CC(=O)O)nn1 299780545 SOSXLVKVKHJTFA-WDEREUQCSA-N 305.342 -0.403 0 50 DBAA Cc1nc(CNC(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)n[nH]1 426465351 WTUUDLAPQTUURM-RYUDHWBXSA-N 308.386 -0.146 0 50 DBAA O=C(O)CSCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 604491201 JTXNCAHYSYCTNY-SECBINFHSA-N 307.393 -0.018 0 50 DBAA C[C@]1(CNC(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)CCO[C@@H]1C1CC1 613574792 PKAPOTWZUIOEGM-UTGUJQJDSA-N 311.378 -0.279 0 50 DBAA COCCn1ccc(NC(=O)CN2CCCC[C@H](O)C2=O)n1 644341774 CTESSMLUJDKOCW-NSHDSACASA-N 310.354 -0.159 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(CCCn2cccn2)C[C@@H]1O 1529098398 DKQITIPXYMNNGA-STQMWFEESA-N 316.427 -0.543 0 50 DBAA O=C(N[C@H]1CS(=O)(=O)C[C@@H]1O)c1cccc2c1NCCC2 1565529411 QSFHJPKADNYEQY-RYUDHWBXSA-N 310.375 -0.068 0 50 DBAA CN1CCC[C@@H]1C(=O)N1CCN(c2cc(=O)n(C)c(O)n2)CC1 1776006151 NNPMBXYQPMQYPU-LLVKDONJSA-N 321.381 -0.771 0 50 DBAA O=C(c1n[nH]c2c1COCC2)N1CC[C@@]23OCCN2C(=O)C[C@@H]13 1857715641 AUMMRMDIQYLOGE-ABAIWWIYSA-N 318.333 -0.344 0 50 DBAA Cc1nn(C)c(C)c1CCC(=O)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1875247888 SPUCROSTTRSDFU-QHSBEEBCSA-N 309.366 -0.387 0 50 DBAA C[C@H]1Cn2nccc2CN1C(=O)C(=O)N1CC[C@]2(CCCN2)C1 1875286134 MMXFXKHTAUZCSS-BLLLJJGKSA-N 317.393 -0.032 0 50 DBAA O=C(O)CNC(=O)CNS(=O)(=O)c1ccc(Cl)cc1 4746094 PHZPBSRZFODIMD-UHFFFAOYSA-N 306.727 -0.181 0 50 DBAA CCNC(=O)c1cccnc1N1CCN(S(C)(=O)=O)CC1 43139809 JZRHOCZGTRJQKA-UHFFFAOYSA-N 312.395 -0.087 0 50 DBAA Cn1nnnc1SCCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 91526469 KNMJYVVJIHYVAV-MRVPVSSYSA-N 310.383 -0.571 0 50 DBAA O=C(NCC(=O)N1CCCC1)c1cnc(N2CCOCC2)nc1 97679721 CLSOHKITEINPMT-UHFFFAOYSA-N 319.365 -0.335 0 50 DBAA COC[C@H](O)CN1CC[C@@H](N(Cc2noc(C)n2)C(C)=O)C1 221796513 STAQEOIFCMNEML-CHWSQXEVSA-N 312.370 -0.192 0 50 DBAA CS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H]2Cc3ccccc3CN2)C1 237399278 VEZWHMNLSYDVBP-KBPBESRZSA-N 323.418 -0.149 0 50 DBAA COCCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)c2cc[nH]n2)C1 244718810 LRFMCUSJXSBHHU-MGCOHNPYSA-N 320.353 -0.184 0 50 DBAA CC[C@H](C)[C@H](NS(C)(=O)=O)C(=O)N1CC[C@@H](C(=O)O)C1 299743020 LPIGGZVOKFGJOX-AEJSXWLSSA-N 306.384 -0.117 0 50 DBAA Cn1nnc(CNC(=O)N2CCc3c(cccc3C(N)=O)C2)n1 661084087 AQSXTUIJRKOKEE-UHFFFAOYSA-N 315.337 -0.423 0 50 DBAA CN1C(=O)N[C@]2(CCN(C(=O)NCc3ccn(C)c3)C2)C1=O 676695084 SIUCOQSLMGDRGN-AWEZNQCLSA-N 305.338 -0.139 0 50 DBAA Cc1cc(CC(=O)N2CCN([C@]3(C(=O)O)CCOC3)CC2)no1 886096583 DVSIRIRGDJSUFJ-OAHLLOKOSA-N 323.349 -0.087 0 50 DBAA CS(=O)(=O)CCC(=O)N1CCN(CC2CC2)[C@@H](CCO)C1 952865248 QBCMLULSAFMNSM-ZDUSSCGKSA-N 318.439 -0.274 0 50 DBAA CNC(=O)c1noc(CNC(=O)[C@@H]2CC[C@H](O)[C@H](OC)C2)n1 1704336240 WQJXCZCFFMXJIP-HRDYMLBCSA-N 312.326 -0.779 0 50 DBAA O=C(c1coc(Cl)c1)N1CCN2[C@H](CNS2(=O)=O)C1 1875295276 DDPAMGPYSHHMKL-MRVPVSSYSA-N 305.743 -0.093 0 50 DBAA Cn1[nH]cnc1=NCCNC(=O)[C@@H]1COc2ccccc2O1 2356138160 GKQACZSUJNZIPJ-LBPRGKRZSA-N 303.322 -0.395 0 50 DBAA CC(=O)Nc1nnc(S(=O)(=O)NC[C@H]2CCCO2)s1 36182557 YZZUECJXXOJBMK-SSDOTTSWSA-N 306.369 -0.046 0 50 DBAA CCCc1cc(C(=O)N2CCN3C(=O)CNC(=O)[C@@H]3C2)ccn1 65494881 NSIKZLNJOMLILG-ZDUSSCGKSA-N 316.361 -0.183 0 50 DBAA COc1ccccc1OC1CN(C(=O)CNS(C)(=O)=O)C1 71754272 VQHJAYVNVWINPW-UHFFFAOYSA-N 314.363 -0.166 0 50 DBAA O=C(c1ccc(N2CCOCC2)cc1)N1CCNC[C@@H](O)C1 97480515 GTHXAYAWBICGOC-OAHLLOKOSA-N 305.378 -0.071 0 50 DBAA O=C1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CCN1 292048352 RGYXXOGNZAVILR-UHFFFAOYSA-N 305.334 -0.147 0 50 DBAA CN(C)C(=O)NCC(=O)NCc1cccc(-c2nn[nH]n2)c1 534661831 XNKWQTWKYNPYKU-UHFFFAOYSA-N 303.326 -0.246 0 50 DBAA CN(CC(=O)N=c1nc(C(F)(F)F)[nH]s1)S(C)(=O)=O 585079766 NPGQDKQICTWSRQ-UHFFFAOYSA-N 318.302 -0.191 0 50 DBAA C[C@H](CN(C)CCCS(=O)(=O)N(C)C)N1CCOCC1 1506407338 UUTKTOFTNOSSLE-CYBMUJFWSA-N 307.460 -0.080 0 50 DBAA O=C(CN1C(=O)CNC1=O)NC1(c2ccccc2F)COC1 1615040218 OZBMVYAZZGLMQJ-UHFFFAOYSA-N 307.281 -0.281 0 50 DBAA O=C(CN1C[C@@H](O)[C@H](Cc2cnccn2)C1)N1CCOCC1 1704302450 LJAHMTULAVNVSD-TZMCWYRMSA-N 306.366 -0.829 0 50 DBAA CN1C(=O)CCO[C@H]2CN(c3nc(N)c4cnn(C)c4n3)C[C@@H]21 1857710973 FGUZCDOZJMPOQV-UWVGGRQHSA-N 317.353 -0.619 0 50 DBAA Cn1[nH]c(C(=O)N2CC[C@]3(C2)C(=O)Nc2ccccc23)nc1=O 2100545473 WTKVEIYKKXMQCB-OAHLLOKOSA-N 313.317 -0.156 0 50 DBAA Cc1cnn([C@@H](C)C(=O)NCCN2CCCS2(=O)=O)c1 2325767616 CFOUSKKQTGKFTE-NSHDSACASA-N 300.384 -0.096 0 50 DBAA CNCCN1C(=O)CC[C@H]2CN(C(=O)C3(C(N)=O)CC3)CC[C@H]21 72447869 FBDVNTOZZYSVMS-NWDGAFQWSA-N 322.409 -0.689 0 50 DBAA Nc1nc(CNC(=O)c2cn(CC[C@@H]3CCCCN3)nn2)n[nH]1 77337700 UMGRBIYEZKHGRV-VIFPVBQESA-N 319.373 -0.559 0 50 DBAA O=C1CCCN1C[C@@H](O)CN1CCCN(C(=O)C2CC2)CC1 121502629 PBKZTYYCZCCJCH-AWEZNQCLSA-N 309.410 -0.086 0 50 DBAA COc1ccc2c(c1)=N/C(=C(\O)N(C)[C@H]1CCS(=O)(=O)C1)C=2 334158933 DTCMRCBFVPGMHE-ICFTUWFRSA-N 322.386 -0.045 0 50 DBAA O=C(C1=C[C@@H](O)[C@@H](O)[C@H](O)C1)N1CCO[C@@H](c2ccccc2)C1 646632236 GHGOTLXETYSZLF-KLHDSHLOSA-N 319.357 -0.001 0 50 DBAA CN(C)c1nccc(N2C[C@H](c3cnn(C)c3)[C@@H](C(N)=O)C2)n1 671476840 CQUJRWKCHNAHEW-NEPJUHHUSA-N 315.381 -0.019 0 50 DBAA O=C(CCn1cnnc1)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704342391 AWBOOJLUUBIBIZ-DGCLKSJQSA-N 302.338 -0.480 0 50 DBAA C[C@@H]1C[C@H]2CN(C(=O)C(=O)N3CCNC(C)(C)C3)CCN2C1 1875312332 KVWUITBUSNQVKL-OLZOCXBDSA-N 308.426 -0.251 0 50 DBAA COCCCNC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 10356793 BVEIYRNXNWDHES-UHFFFAOYSA-N 307.416 -0.343 0 50 DBAA CN1CCN2CCN(S(=O)(=O)N3CCCCC3)C[C@@H]2C1=O 65429157 FPCURLPFOQMFBJ-GFCCVEGCSA-N 316.427 -0.825 0 50 DBAA CCNC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 144937549 HWYCDEAOHNKAJB-WDEREUQCSA-N 302.396 -0.204 0 50 DBAA CCn1ncnc1CN1CCC2(CC1)N=C(N(C)C)NC2=O 215788501 BRBVVXDTEMFYNP-UHFFFAOYSA-N 305.386 -0.320 0 50 DBAA Cc1ccc(C(=O)NCCC(=O)N[C@H]2CCNC[C@@H]2O)cc1 216927736 LOUANLHMMNGEKT-KBPBESRZSA-N 305.378 -0.046 0 50 DBAA CN(CC(=O)N1CCN2CCNC(=O)[C@H]2C1)Cc1ccncc1 244678877 ILSCGHKIXZSXHW-CQSZACIVSA-N 317.393 -0.844 0 50 DBAA C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CCc2[nH]ncc2C1 265408300 CZCWHINPHBSSKK-GHMZBOCLSA-N 305.382 -0.120 0 50 DBAA O=C(CN1CCC[C@H](O)C1)NCc1cccc(-c2nnn[nH]2)c1 299799945 XWLRGSMZIYQJJT-ZDUSSCGKSA-N 316.365 -0.060 0 50 DBAA CCN1CCO[C@H](CN2CCN(C(=O)c3ccnnc3)CC2)C1 363159194 LIKJMDAPRJXLIA-HNNXBMFYSA-N 319.409 -0.045 0 50 DBAA Cc1cnn(C)c1S(=O)(=O)N1CCO[C@@H](CN(C)C)C1 368512878 YEAIHAAMSHMGMQ-NSHDSACASA-N 302.400 -0.320 0 50 DBAA CNS(=O)(=O)C[C@@H]1CCCN1C(=O)C1(C(=O)N(C)C)CC1 408151294 PMUSTGUIJCOHIS-JTQLQIEISA-N 317.411 -0.605 0 50 DBAA CC(C)Cc1nc(CN2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)no1 583615420 JMSSBRAMMCGISM-GHMZBOCLSA-N 312.370 -0.170 0 50 DBAA CO[C@@H]1CN[C@H](C(=O)N2CCN(CC3CCOCC3)CC2)C1 583618115 BIMGPBYTKMJMOW-GJZGRUSLSA-N 311.426 -0.066 0 50 DBAA O=C(CSc1nnnn1C1CC1)N1CCC[C@H]1c1nn[nH]n1 819443368 GJCXZFGSHPCZTB-QMMMGPOBSA-N 321.370 -0.023 0 50 DBAA CN1CCN(C)[C@@H](CNC(=O)/C=C/c2cnc(N(C)C)nc2)C1 952991087 MEHQQJYENVXDDV-GJBLVYBDSA-N 318.425 -0.082 0 50 DBAA CN(C)C(=O)CN1CC[C@H](NC(=O)c2ncccc2O)[C@@H](O)C1 1090215967 KUKRZKDANXTFGY-JQWIXIFHSA-N 322.365 -0.960 0 50 DBAA C[C@@H]1[C@H](NC(=O)c2nc3ncc(CCO)cn3n2)CCN1C 1363520940 DLPIIRJBOVOVHL-MWLCHTKSSA-N 304.354 -0.519 0 50 DBAA Cc1ccnn1CCC(=O)N[C@H]1CCOC[C@@H]1OCC(=O)O 1565513177 PNTRSPGZJVFWRW-RYUDHWBXSA-N 311.338 -0.043 0 50 DBAA CN1CCCN(c2cnn(CCN3CCOCC3)c(=O)c2)CC1 19226288 UFSRZGRNHBMGAS-UHFFFAOYSA-N 321.425 -0.283 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)CCn2ccc(=O)[nH]c2=O)C[C@H]1C1CC1 91390870 MBZJKPVFAKDKQK-WDEREUQCSA-N 321.333 -0.504 0 50 DBAA NS(=O)(=O)N1CCN(C(=O)Cn2ncc3ccccc32)CC1 110684395 BZALPTHETXMPQY-UHFFFAOYSA-N 323.378 -0.616 0 50 DBAA CN(CC(=O)O)[C@H]1CN(C(=O)CC[C@H]2CCCCO2)C[C@H]1O 328603637 GULFBEBBMHRLMB-FRRDWIJNSA-N 314.382 -0.076 0 50 DBAA CC(C)[C@H]1CN(S(=O)(=O)C[C@H]2CNCCO2)CCN1C 631989248 PXZAUBCYHQPWRK-CHWSQXEVSA-N 305.444 -0.423 0 50 DBAA CN(C)S(=O)(=O)CCCN1C[C@@H]2CCC[C@H](C1)C(=O)N2 670444377 JGSLGXUVJUKGRT-NEPJUHHUSA-N 303.428 -0.132 0 50 DBAA CO[C@@H]1COC[C@H]1NC(=O)N1CCC(N(C)C[C@@H](C)O)CC1 895505550 OZCQHWKUHAQUQD-MRVWCRGKSA-N 315.414 -0.113 0 50 DBAA Cc1cc(N)n(CC(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)n1 1857716986 HQDZOGCKJKXXPW-YGRLFVJLSA-N 305.338 -0.667 0 50 DBAA CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21 36415722 MDXXTTIZSFJMOD-KQYNXXCUSA-N 315.717 -0.673 0 50 DBAA CC[C@]1(O)CCN(C(=O)c2cccc(OCC(N)=O)c2)C[C@@H]1O 216641204 XDMVDBGCQMJOJM-BBRMVZONSA-N 322.361 -0.101 0 50 DBAA Cn1cnc(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)c1 332421145 QIJLIEXXKZWVOP-UHFFFAOYSA-N 314.349 -0.124 0 50 DBAA CN(C(=O)N1CCS(=O)(=O)CC1)C1(C(N)=O)CCCC1 408398577 ZCAWTCKLNGMIEU-UHFFFAOYSA-N 303.384 -0.433 0 50 DBAA COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)[C@@H](C)N1CCOCC1 408444847 WLRNCAMJECOPGI-UTUOFQBUSA-N 300.355 -0.768 0 50 DBAA CCCn1cc(S(=O)(=O)N2C[C@@H]3NCCO[C@H]3C2)cn1 534664033 NNAJZWLXTCDCSO-RYUDHWBXSA-N 300.384 -0.346 0 50 DBAA CCOCCN1CCN(C(=O)Cn2nc(C)oc2=O)C[C@@H]1C 639778660 NRHWALZHGXCNHO-NSHDSACASA-N 312.370 -0.286 0 50 DBAA CCOC1CC(C(=O)N2Cc3nnc(C)n3C[C@@H]2C(=O)NC)C1 818366083 ARQSZCBSSIHABB-HTAVTVPLSA-N 321.381 -0.142 0 50 DBAA NC(=O)NCC(=O)N1CCC(CNC(=O)c2ccoc2)CC1 952983979 XQPPZGAQDDIIGA-UHFFFAOYSA-N 308.338 -0.084 0 50 DBAA O=C1CCCCCN1CCC(=O)N1C[C@H]2[C@@H](C1)C2(CO)CO 1772701750 HEMDXFJAQQBZBZ-BETUJISGSA-N 310.394 -0.162 0 50 DBAA COCCn1nnc([C@@H]2CN(c3nccc(OC)n3)CCO2)n1 1857734074 COBQVPJIPLSKNC-JTQLQIEISA-N 321.341 -0.304 0 50 DBAA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2572072 IHNHAHWGVLXCCI-RNJOBUHISA-N 318.278 -0.299 0 50 DBAA biogenic CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cn1nc(C)c(N)c1C 67491283 YPRUHEDANIXQAY-MNOVXSKESA-N 308.386 -0.854 0 50 DBAA O=C1CCCN1CC(=O)N1CCN(c2ccncc2)C[C@H](O)C1 97495364 GWAPQEKICHHEJB-AWEZNQCLSA-N 318.377 -0.287 0 50 DBAA COCCCn1cnnc1CNC(=O)c1cnc(N)nc1C 219467039 VAEKZKPRFNWORN-UHFFFAOYSA-N 305.342 -0.075 0 50 DBAA CNS(=O)(=O)c1cccc(CNC(=O)[C@H]2C[C@H]2C(=O)O)c1 262924693 ZRRUAIAALCHYCV-WDEREUQCSA-N 312.347 -0.068 0 50 DBAA Cc1cccc(CNC(=O)CN2CCC[C@](O)(C(N)=O)C2)c1 346593802 URWSUHQDXCBQII-MRXNPFEDSA-N 305.378 -0.077 0 50 DBAA Cc1nnc2n1C[C@@H](C(=O)N(C)CCn1cccn1)N(C)C2 644344788 QMDIXCXETPCJCB-LBPRGKRZSA-N 303.370 -0.244 0 50 DBAA Cn1cc(C(=O)N2C[C@]3(C(=O)O)C[C@]3(C(=O)O)C2)ccc1=O 1704303782 OKIVXCKVUJLOFM-OKILXGFUSA-N 306.274 -0.613 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(Cc1cc(=O)n3ccccc3n1)C2 2356156379 ZHEMRUJHCVUOKX-YPMHNXCESA-N 314.345 -0.359 0 50 DBAA CS(=O)(=O)N1CCC2(CC1)C[C@H](N1CCOCC1)CO2 20275165 ZZNDNJYMJRSVQR-LBPRGKRZSA-N 304.412 -0.098 0 50 DBAA COCCN1C(=O)[C@H]2CC[C@@H]1CN(CCCn1cnnn1)C2 91526620 AXWROMLXBALPGF-QWHCGFSZSA-N 308.386 -0.368 0 50 DBAA Cc1cccn2c(CNC(=O)CN3C(=O)CNC3=O)cnc12 95360136 GGPXTJOTSWOHTL-UHFFFAOYSA-N 301.306 -0.189 0 50 DBAA O=C(c1ccco1)N1CCN(c2cc(=O)[nH]cn2)C[C@H](O)C1 97785287 XYFRAXNZIHOVSO-JTQLQIEISA-N 304.306 -0.314 0 50 DBAA Cc1ccc(NCCCNC(=O)C[C@H]2NC(=O)NC2=O)nc1 216154134 HQOCZALDUMZZQO-SNVBAGLBSA-N 305.338 -0.094 0 50 DBAA CS(=O)(=O)NC1CCN(C(=O)c2[nH]nc(N)c2Cl)CC1 221314658 PMXQBASQSVGPBP-UHFFFAOYSA-N 321.790 -0.201 0 50 DBAA CC(C)Cn1cncc1CNC(=O)c1cn(C)c(=O)[nH]c1=O 221323318 BMTZXIBRUVFAJG-UHFFFAOYSA-N 305.338 -0.144 0 50 DBAA Nc1nnnn1CC(=O)N[C@H](Cc1ccccn1)[C@H]1C[C@H](O)C1 222850112 LZGPSXOJNUFLSI-ADEWGFFLSA-N 317.353 -0.851 0 50 DBAA CC(C)C(=O)N1CCn2nc(CNC(=O)c3cnn[nH]3)cc2C1 299780480 AKZLFOUQGSPCBY-UHFFFAOYSA-N 317.353 -0.071 0 50 DBAA CCN1CCO[C@@H](CN2CCN(C(=O)Cc3cc[nH]n3)CC2)C1 365684499 SBCXTXKMOHFQKH-OAHLLOKOSA-N 321.425 -0.183 0 50 DBAA Nc1n[nH]c(CNC(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)n1 534660543 LDRMHEZUURPHKA-SNVBAGLBSA-N 321.385 -0.069 0 50 DBAA CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)CCc1n[nH]c(C)c1C 1565525474 AQPDPRGMYGFTFV-RYUDHWBXSA-N 315.395 -0.113 0 50 DBAA CC(C)OCCS(=O)(=O)N1C[C@@H](N)[C@H](c2cn(C)cn2)C1 1775962048 PEKOIMFNPJQSJC-VXGBXAGGSA-N 316.427 -0.099 0 50 DBAA COC(=O)c1cc2n(n1)CCN(C[C@@H](O)C1CCNCC1)C2 1857671750 NWCSPJNQHGKXMI-CQSZACIVSA-N 308.382 -0.154 0 50 DBAA CC1(C)Cc2cccc(CNC(=O)[C@@H]3NC[C@@H](O)[C@H]3O)c2O1 1875319821 UEASILLBFBNZQO-JHJVBQTASA-N 306.362 -0.290 0 50 DBAA O=C(N[C@H]1CO[C@@H]2[C@@H](O)CO[C@H]12)c1cc2c(nc1O)CCCC2 1940195001 HPZIEPPXPXQGJD-IGQOVBAYSA-N 320.345 -0.077 0 50 DBAA CN1CCCN(CC(=O)N2CCN(C[C@@H]3CCCO3)CC2)CC1 65404360 NKFQSUICVGKKDY-INIZCTEOSA-N 324.469 -0.053 0 50 DBAA C[C@@H](C(N)=O)N1CCCn2nc(CCC(=O)NCCO)cc2C1 82146421 YDXROMXGQOVGHM-NSHDSACASA-N 323.397 -0.996 0 50 DBAA Cn1c(Cn2cccn2)nnc1[C@@H]1CCCN(CC(N)=O)C1 95360640 YHAQTVGOOOBNHT-LLVKDONJSA-N 303.370 -0.275 0 50 DBAA CNc1cc([C@H]2C[C@@H](NC(=O)CN3CCOCC3)C2)nc(N)n1 244764131 PBVVCFADJBEMQJ-PHIMTYICSA-N 320.397 -0.205 0 50 DBAA O=C(O)[C@H]1CN(C(=O)Cn2c(=O)[nH]c3ccccc32)CCO1 262915413 DHWDMXINOKISLJ-LLVKDONJSA-N 305.290 -0.358 0 50 DBAA O=C(Cn1cnc2ccsc2c1=O)NCCc1cnn[nH]1 426430578 BVYPBOSOBLIMLI-UHFFFAOYSA-N 304.335 -0.065 0 50 DBAA Cn1cccc(C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c1=O 1857717555 YMPROFCVGILLHL-ABAIWWIYSA-N 303.318 -0.441 0 50 DBAA COCc1ncc(C(=O)NCCn2ccc(C(=O)O)n2)c(O)n1 1875331283 CFXDYLFYJJOSJX-UHFFFAOYSA-N 321.293 -0.347 0 50 DBAA CC(=O)c1cccc(NC(=O)CN2C[C@H](O)[C@H](O)[C@H](O)C2)c1 1875344965 QHVJLRPOJZMTJE-AGGWBTHJSA-N 308.334 -0.774 0 50 DBAA COCCc1noc(CN2C(=O)NC3(CCNCC3)C2=O)n1 77425171 QVLUIWDDBWFMIP-UHFFFAOYSA-N 309.326 -0.568 0 50 DBAA CN1CC[C@]2(CCC1=O)CN(CCS(C)(=O)=O)CCN2C 91664161 BKSMVRMOJURYRZ-CQSZACIVSA-N 317.455 -0.341 0 50 DBAA Cc1nn(C)c(C)c1-c1cc(C(=O)NCc2nn[nH]n2)n(C)n1 215175050 DOHIJHMAFYJWPZ-UHFFFAOYSA-N 315.341 -0.119 0 50 DBAA COC[C@@]1(C(=O)N2C[C@@H](N)[C@H](c3cnn(C)c3)C2)CCNC1 333542402 IBRUESJGTODCFV-GZBFAFLISA-N 307.398 -0.701 0 50 DBAA CC(C)n1ncnc1CN1CCN([C@@]2(C(N)=O)CCOC2)CC1 886074698 PCOXXWOBFMDADL-HNNXBMFYSA-N 322.413 -0.379 0 50 DBAA Cn1ncc2c1CCCN(C(=O)C1=NN3CCCN=C3N1)C2 952895068 RMNIJQDCKMKIJU-UHFFFAOYSA-N 301.354 -0.327 0 50 DBAA COc1ccc(S(=O)(=O)N(CCO)CCO)cc1C(=O)O 304618 DGXAOCGIMMMQBH-UHFFFAOYSA-N 319.335 -0.631 0 50 DBAA Cc1nc2ncccn2c1C(=O)N1CCN(S(C)(=O)=O)CC1 97402496 SEMVGWBKXOLFSW-UHFFFAOYSA-N 323.378 -0.245 0 50 DBAA O=C1CN(c2ccc(C(=O)N3CCNC[C@@H](O)C3)cc2)C(=O)N1 97743660 SEEQAFFCFJKSCI-GFCCVEGCSA-N 318.333 -0.851 0 50 DBAA O=C(O)[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)O)[C@@H]1[C@H]2[C@H](C(=O)O)[C@@H]1C(=O)O 257358830 WQTLHUWYZRQEJF-YTAQVTJYSA-N 310.258 -0.149 0 50 DBAA O=C1CC[C@H](NC(=O)CCS(=O)(=O)c2ccccc2)C(=O)N1 315932243 RDHJWMBATFSMOS-NSHDSACASA-N 324.358 -0.228 0 50 DBAA C[C@H](C(=O)N1CCN(Cc2nc[nH]n2)CC1)N1CCCC1=O 670473681 DZKZRVMSIBIQSN-LLVKDONJSA-N 306.370 -0.540 0 50 DBAA O=C(c1cn[nH]c1)N1C[C@H]2COC[C@@H]1CN(C1CCNCC1)C2 1772706135 QRKYLNZZUCZHNR-WFASDCNBSA-N 319.409 -0.066 0 50 DBAA CC(C)Cc1cc(C(=O)N2CC3(CNC(=O)N3C)C2)nc(=N)[nH]1 1857709663 KXXCMMCLBZWOOG-UHFFFAOYSA-N 318.381 -0.063 0 50 DBAA COc1cc2ncn(CC(=O)NCCO)c(=O)c2cc1OC 20762870 GVHVZRYZORKEKW-UHFFFAOYSA-N 307.306 -0.478 0 50 DBAA biogenic Cc1cc(F)ccc1CC(=O)N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1 65528937 FRZLVEUIYNHZEW-OLZOCXBDSA-N 319.336 -0.108 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCC(=O)N1CCCCCC1 67788750 NWHBIYZIOKITJG-STQMWFEESA-N 324.425 -0.157 0 50 DBAA Cc1nnnn1CC(=O)N1CCN(C2CCCC2)C[C@H](O)C1 97713686 NFEGWOMPTKQALU-ZDUSSCGKSA-N 308.386 -0.571 0 50 DBAA COCCN1C[C@@H](C(=O)N2CCn3c(C)nnc3C2)CC1=O 364019955 NTCRRZHSSYIBKU-NSHDSACASA-N 307.354 -0.576 0 50 DBAA CCCS(=O)(=O)CC(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21 408042102 PZYLBOOUDYXTSU-NWDGAFQWSA-N 304.412 -0.257 0 50 DBAA CN1CCC(OCCCNC(=O)CNC(=O)N(C)C)CC1 534644192 GBKLJTPFXGMOKO-UHFFFAOYSA-N 300.403 -0.125 0 50 DBAA CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)Cn2ncn(C)c2=O)C1 571665215 RBELIUMLPZDMFE-STQMWFEESA-N 323.397 -0.707 0 50 DBAA CNC[C@@H]1C[C@H](F)CN1S(=O)(=O)N(C)C1CCNCC1 631936665 HWSGOIPNVCNYLX-JQWIXIFHSA-N 308.423 -0.453 0 50 DBAA COc1nccnc1N1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529110443 NTMMWTBQJGQETI-UWVGGRQHSA-N 316.383 -0.826 0 50 DBAA CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)c3ncc[nH]3)C[C@H]2CO1 1857737383 KDSUHLYDNJIFIB-WOPDTQHZSA-N 321.381 -0.541 0 50 DBAA CN(C)C(=O)O[C@@H]1CCN(C(=O)[C@@H](O)[C@H]2COC(C)(C)O2)C1 1875272819 RWJIHHITMRUBNZ-MXWKQRLJSA-N 316.354 -0.202 0 50 DBAA COc1c(C)[nH]ccc1=NC(=O)c1cc(=O)n(C)c(=O)n1C 1940195066 BUIKTYCVXMOZFC-UHFFFAOYSA-N 304.306 -0.530 0 50 DBAA Cc1nc(=N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)s[nH]1 2356165441 INUYZCZHBAULTH-DTWKUNHWSA-N 306.413 -0.413 0 50 DBAA CN1CCOC2(CCN(C(=O)Cc3n[nH]c(=N)s3)CC2)C1 2356167911 ILTBGTSMZYDENW-UHFFFAOYSA-N 311.411 -0.184 0 50 DBAA C[C@H](O)[C@H]1NC(=O)[C@H]2CN(Cc3cccc(F)c3)CCN2C1=O 14733612 UGTFHIKUAFFQDR-ZLKJLUDKSA-N 321.352 -0.282 0 50 DBAA CC(=O)N[C@@H]1CCN(C(=O)c2cc(CN3CCOCC3)on2)C1 67878530 UWLAXXBHPVBWQU-GFCCVEGCSA-N 322.365 -0.143 0 50 DBAA C[C@H]1CN([C@@H](C)C(=O)NCCN(C)S(C)(=O)=O)C[C@@H](C)O1 71721485 FPNBJCPQJRRMLF-TUAOUCFPSA-N 321.443 -0.508 0 50 DBAA Cc1nnc(CCNC(=O)[C@@H]2CCCN(CC(N)=O)C2)s1 91620528 LNUNMKVUMJENHU-SNVBAGLBSA-N 311.411 -0.297 0 50 DBAA O=C(Cn1ncnn1)N1C[C@H](CO)[C@H](CN2CCCCCC2)C1 91713321 DOJAIFHNJOLGND-ZIAGYGMSSA-N 322.413 -0.384 0 50 DBAA N[C@@H](CNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C1CC1 137527242 XRROCVXOLMOQNR-NSHDSACASA-N 302.334 -0.457 0 50 DBAA CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)N[C@@H]2CCCNC2=O)O1 334009851 OYALYORSBWEAKR-AXFHLTTASA-N 312.370 -0.800 0 50 DBAA CC(C)OC[C@@H]1CN(C(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)CCO1 613605872 AKXRLDXJUYUEPF-REWJHTLYSA-N 315.366 -0.948 0 50 DBAA Cc1ccc([C@@H](O)CNC(=O)c2cc(=O)n(C)c(=O)n2C)cc1 952871854 FBJUWWKHWDLHGP-ZDUSSCGKSA-N 317.345 -0.144 0 50 DBAA CN(C)S(=O)(=O)N1C[C@@H](CC(=O)O)[C@@H](c2cn(C)nn2)C1 1076016849 CQHNGGSSFDJTSD-BDAKNGLRSA-N 317.371 -0.888 0 50 DBAA O=C(N[C@H]1CCOC[C@@H]1O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1565506684 GVHVBMGERAFHKL-ONGXEEELSA-N 305.290 -0.904 0 50 DBAA Cc1cc(C)n(CCCNC(=O)CC[C@@H]2NC(=O)NC2=O)n1 46866657 ABGILUCFMLPATR-NSHDSACASA-N 307.354 -0.006 0 50 DBAA COc1ccccc1CC(=O)N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1 65454029 PAQKSCGRFJOPDC-NEPJUHHUSA-N 317.345 -0.547 0 50 DBAA Cc1nn(C)c(C)c1S(=O)(=O)NC[C@]1(O)CCCNCC1 72164194 XUWUFEZUJUYGAD-ZDUSSCGKSA-N 316.427 -0.180 0 50 DBAA NCCn1cc(C(=O)NCCC(=O)Nc2nccs2)nn1 77356998 VKMFYGLOQWYJKE-UHFFFAOYSA-N 309.355 -0.548 0 50 DBAA O=C(CN1CCNCC1=O)NC[C@@H](O)c1ccccc1Cl 238114290 MFXPFCNRTNIREX-GFCCVEGCSA-N 311.769 -0.079 0 50 DBAA CCn1cc(C(=O)N[C@@H]2CCN(CC(=O)N(C)C)C[C@H]2O)cn1 299757321 LMRZLDKBUUEJDA-CHWSQXEVSA-N 323.397 -0.844 0 50 DBAA O=C(c1cncc(=O)[nH]1)N1CCN(CC2CC2)[C@@H](CCO)C1 426719768 AMRTUYFLCHSIJE-LBPRGKRZSA-N 306.366 -0.311 0 50 DBAA CC1=C(S(=O)(=O)N[C@@H]2CCNC[C@@H]2C)CS(=O)(=O)C1 534662584 DFHHNLXJGNGGJN-WCBMZHEXSA-N 308.425 -0.394 0 50 DBAA NC(=O)C1(NC(=O)[C@@H]2CCC(=O)NC(=O)N2)CCCCCC1 584895246 BPBFCMPZYOOXFS-VIFPVBQESA-N 310.354 -0.331 0 50 DBAA COC(=O)N[C@@H](C)C(=O)NCC1(N(C)C)CCN(C)CC1 670461390 ZQRJRPNKKRPFSY-NSHDSACASA-N 300.403 -0.127 0 50 DBAA CCOc1ccnc(N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)n1 670468112 LBSMURMONVFMKA-SNVBAGLBSA-N 305.338 -0.636 0 50 DBAA COCCN1CC[C@@H](N[C@H]2COC[C@H]2Oc2cnn(C)c2)C1 888094324 KCHFYEYKQBBXCD-VHDGCEQUSA-N 310.398 -0.123 0 50 DBAA CN(C)S(=O)(=O)CCCN1C[C@@H]2COC[C@]2(C(=O)O)C1 1604075956 XVGKWQFNBSGZHB-ZYHUDNBSSA-N 306.384 -0.699 0 50 DBAA O=C(O)c1nccnc1N1CC[C@H](O)[C@@]2(CCCNC2=O)C1 1857693123 IYOKFJUPYMADSZ-LKFCYVNXSA-N 306.322 -0.358 0 50 DBAA O=C1NC[C@H]2CN(c3cc(N4CCC(O)CC4)ncn3)C[C@@H]12 2356157055 CHYINCFFLLMDSF-CMPLNLGQSA-N 303.366 -0.380 0 50 DBAA COCN1C(=O)N(COC)C2C1N(COC)C(=O)N2COC 548764 XGQJGMGAMHFMAO-UHFFFAOYSA-N 318.330 -0.471 0 50 DBAA in-vitro COc1cccc(CN2CCC[C@](O)(CNCC(N)=O)C2=O)c1 67983275 UPOVNYWRRRAYKI-INIZCTEOSA-N 321.377 -0.376 0 50 DBAA CCCc1cc(C(=O)N2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)n(C)n1 72480230 ORSXQHZAVSWRAL-ZUZCIYMTSA-N 320.349 -0.355 0 50 DBAA Cc1cnc(C)c(N2CCN(C(=O)Cn3cnnn3)CC2)n1 219457203 FESZZWNRYMIRMH-UHFFFAOYSA-N 302.342 -0.571 0 50 DBAA COC[C@H](O)CN1C[C@@H](N2CCCN(C(C)=O)CC2)[C@H](C)C1 299753957 ADDVWYGOQPRSEG-FVQBIDKESA-N 313.442 -0.132 0 50 DBAA CNS(=O)(=O)CCNC(=O)[C@H](O)COc1ccccc1C 952978124 KNKBCGMUZWJPMV-LLVKDONJSA-N 316.379 -0.600 0 50 DBAA COCCS(=O)(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1cccnc1 1615585805 LUMHZRSHTBFKDP-WCQYABFASA-N 313.379 -0.081 0 50 DBAA COC[C@]1(C(=O)N2C[C@H](c3cnn(C)c3)[C@@H](N)C2)CCNC1 1616029846 IBRUESJGTODCFV-IPYPFGDCSA-N 307.398 -0.701 0 50 DBAA COC(=O)C[C@@H]1C[C@H](NS(=O)(=O)c2cn[nH]c2)CCO1 1875335124 SUGPHHZJKBIZDP-BDAKNGLRSA-N 303.340 -0.201 0 50 DBAA Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC[C@@H](O3)[C@H](O)[C@@H]2O)cc1 39945477 UYFKYDCFEAQDKP-UJPOAAIJSA-N 315.347 -0.881 0 50 DBAA CC(C)c1nnsc1C(=O)N1CCN2CCNC(=O)[C@@H]2C1 65526084 BGQGGSJKGTWFPL-VIFPVBQESA-N 309.395 -0.082 0 50 DBAA Cc1cc(N2CC[C@](C)(O)[C@@H](O)C2)nc(N2CCOCC2)n1 96139684 LCURXXDTBKEUQP-WFASDCNBSA-N 308.382 -0.056 0 50 DBAA CS(=O)(=O)NCCCNS(=O)(=O)c1ccccc1N 231784768 ZXUXQDXGLUECMF-UHFFFAOYSA-N 307.397 -0.514 0 50 DBAA CN(C)C[C@H]1CN(CC(=O)N[C@H]2CCCCNC2=O)CCO1 248131994 QSGATXTYBOAFLV-STQMWFEESA-N 312.414 -0.966 0 50 DBAA O=C([C@H](c1ccccc1)N1CCS(=O)(=O)CC1)N1CC(O)C1 363789590 NYVMUVWSSHRNGN-AWEZNQCLSA-N 324.402 -0.339 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1C(=O)C1=NN(C)C(=O)CC1 818384812 OLFLESWHOFMTJQ-AWEZNQCLSA-N 310.354 -0.652 0 50 DBAA O=C(CCn1cnnn1)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 886025312 IFKSEPIUVSHKOP-AGIUHOORSA-N 318.381 -0.077 0 50 DBAA COC(=O)c1ccnc(CNC(=O)c2cn(CCCN)nn2)c1 1875405787 OKPJSTALHABQJM-UHFFFAOYSA-N 318.337 -0.262 0 50 DBAA Cc1cc(C)n(CCNC(=O)c2n[nH]c(-n3cnnc3)n2)n1 1940196081 IRUOYPXQGLTBDI-UHFFFAOYSA-N 301.314 -0.371 0 50 DBAA O=C1CC[C@@H](N2C(=O)c3cccc(C(=O)O)c3C2=O)C(=O)N1 220602681 UKKAISAKQMDGRC-MRVPVSSYSA-N 302.242 -0.214 0 50 DBAA CC(C)Cc1noc(CN2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)n1 328604842 LJMPZMTWSHQIHY-GHMZBOCLSA-N 312.370 -0.170 0 50 DBAA CN1CC[C@@H]2OCCN(C(=O)c3cc(C(N)=O)cn3C)[C@@H]2C1 408040689 JBUMOKXMURYKTM-OLZOCXBDSA-N 306.366 -0.331 0 50 DBAA COC(=O)[C@](C)(CN=c1[nH]c(=N)[nH]c(=N)[nH]1)c1ccccc1 599068241 HEEOIARRRDDQHN-CQSZACIVSA-N 302.338 -0.339 0 50 DBAA O=C(O)[C@@H]1[C@H]2CCN(C(=O)N3CCS(=O)(=O)CC3)C[C@@H]21 721690313 KWSJPUMJGRMECD-LPEHRKFASA-N 302.352 -0.511 0 50 DBAA COc1cc(S(N)(=O)=O)ccc1OCC(=O)N1CCC1 901726658 XQVUIALTMXEIRW-UHFFFAOYSA-N 300.336 -0.046 0 50 DBAA O=C(C[C@H]1COCCN1)N1CCN(C(=O)c2ccco2)CC1 72125356 COQMCWUHBCZRIV-LBPRGKRZSA-N 307.350 -0.058 0 50 DBAA COc1cc(CN2CCNC(=O)[C@@H]2CC(N)=O)cc(OC)c1 72142987 XHTHWYNNACVBGB-ZDUSSCGKSA-N 307.350 -0.120 0 50 DBAA O=S(=O)(N1CCOCC1)N1CC[C@](O)(C(F)(F)F)C1 170051788 BLIBXGAHGRUQQH-MRVPVSSYSA-N 304.290 -0.438 0 50 DBAA CCN(CC(=O)O)C1CC(NC(=O)[C@H](C)N2CCOCC2)C1 262775799 IGBBCZAPLKNJMI-HIFPTAJRSA-N 313.398 -0.239 0 50 DBAA Cn1nnnc1-c1cccc(S(=O)(=O)N2CC[C@H](CO)C2)c1 329839403 MVBPBFXBEODDHO-JTQLQIEISA-N 323.378 -0.120 0 50 DBAA CC(C)CO[C@H](C)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)O 643431328 HHBBXFSTEFROLN-ZJUUUORDSA-N 307.368 -0.242 0 50 DBAA Cn1ccc(CCC(=O)N2C[C@@H]3COCC[C@]3(C(N)=O)C2)n1 952849371 BIRBQAHXBOJRMP-ABAIWWIYSA-N 306.366 -0.297 0 50 DBAA C[C@]1(O)CCN(C(=O)c2nc(N)nc3c2CCCC3)C[C@H]1O 1565529413 RHLQIWDJJGCPON-ABAIWWIYSA-N 306.366 -0.105 0 50 DBAA CC(=O)NCCCC(=O)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704351169 OJFIKICGGTZYND-TZMCWYRMSA-N 306.366 -0.245 0 50 DBAA O=C1C[C@H]2CN(c3cc(N4CCC(O)CC4)ncn3)C[C@H]2N1 1857673032 LZXVASHGOFDWNM-CMPLNLGQSA-N 303.366 -0.238 0 50 DBAA COC(=O)c1cccc(CN2CCO[C@@H](c3nnnn3C)C2)n1 2100556426 MYGAYWCPQCZIOC-GFCCVEGCSA-N 318.337 -0.035 0 50 DBAA Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1cccs1 4717391 SQGKRGMJGAXWLF-UHFFFAOYSA-N 301.349 -0.088 0 50 DBAA CN1CCC[C@]2(CCN(C(=O)CCCS(N)(=O)=O)C2)C1=O 67713426 CTQHUJDZHJZODC-CYBMUJFWSA-N 317.411 -0.474 0 50 DBAA Cc1cnc(C(=O)N2CCNC[C@@H]2C(=O)N2CCCC2)cn1 72168620 HTHVIOZEFVAAPG-CYBMUJFWSA-N 303.366 -0.179 0 50 DBAA O=C1NCC2(CCN(C(=O)[C@H]3NCCc4[nH]cnc43)CC2)O1 72448283 JPUXDIHPJORGRB-NSHDSACASA-N 305.338 -0.303 0 50 DBAA Cn1c(CNC(=O)CN2CCNCC2=O)nc2ccccc21 237741762 ZUTGQXZHKSHTPH-UHFFFAOYSA-N 301.350 -0.379 0 50 DBAA CCn1cnc(S(=O)(=O)N2CC[C@H](N3CCNCC3)C2)c1 261721439 QFBUUHZGBKCVGT-LBPRGKRZSA-N 313.427 -0.429 0 50 DBAA O=C(CCCN1CCOCC1)N1CCN(Cc2nc[nH]n2)CC1 584897170 KNHXAANLXXPXKW-UHFFFAOYSA-N 322.413 -0.439 0 50 DBAA C[C@H](CC(=O)N1CCS(=O)(=O)C[C@@H]1C(=O)O)n1ccnc1 653289977 FHUYPKSSGASBBN-NXEZZACHSA-N 315.351 -0.456 0 50 DBAA CN(Cc1ccccc1)S(=O)(=O)NCCS(C)(=O)=O 670469325 FHXDKMLYHKQYLF-UHFFFAOYSA-N 306.409 -0.003 0 50 DBAA C[C@H]1Oc2c(cccc2C(=O)N2C[C@H](O)C[C@H]2CO)NC1=O 681371909 RGCCJTNRPDFXFI-KXUCPTDWSA-N 306.318 -0.026 0 50 DBAA Cc1cc(CC(=O)N[C@H]2COC[C@H]2Oc2cnn(C)c2)n(C)n1 888093566 GWSJDZSVRGUQKT-UONOGXRCSA-N 319.365 -0.033 0 50 DBAA Cc1cc(C)nc(CNC(=O)[C@H]2CCCN(CC(N)=O)C2)n1 952872375 MVPXLVNOZNRDIO-LBPRGKRZSA-N 305.382 -0.093 0 50 DBAA N=c1nn[nH]n1CC(=O)NCCCn1ncc2ccccc21 952987508 ODNJIVKGEHEFIA-UHFFFAOYSA-N 300.326 -0.358 0 50 DBAA C[C@@H]1CN(CCCNS(=O)(=O)c2cnn(C)n2)CCCO1 1616034979 YQZJIIYXPBBBRO-LLVKDONJSA-N 317.415 -0.406 0 50 DBAA Cn1ncc(N2CCN(C[C@@]3(O)CCCNC3)CC2)cc1=O 72412058 YLRLTUOLVXFOJW-OAHLLOKOSA-N 307.398 -0.983 0 50 DBAA CC[C@H]1CN(Cc2cn(C)c(=O)n(C)c2=O)C[C@@]2(CCOC2)O1 242346847 ZJPCUNFXCCBNBX-XJKSGUPXSA-N 323.393 -0.146 0 50 DBAA C[C@@H]1CCNC(=O)[C@@H]1NC(=O)COc1ccc(C(N)=O)cc1 282312920 ZUPVXKLGXIYDDL-NOZJJQNGSA-N 305.334 -0.195 0 50 DBAA Cc1nc2n(n1)C[C@@H](NC(=O)N[C@@H]1CCc3ncnn3C1)CC2 332850420 VRYIOTGXBFVLCS-MNOVXSKESA-N 316.369 -0.193 0 50 DBAA O=C(NC[C@@H](n1cncn1)C(F)(F)F)[C@@]1(O)CCCNC1 638885707 RYEYTMKCFJBWCJ-PSASIEDQSA-N 307.276 -0.388 0 50 DBAA COC(=O)c1cc2n(n1)CCN(C(=O)[C@@H]1CN(C)CC[C@@H]1O)C2 2100547072 BATHCDLKDYTGEX-YPMHNXCESA-N 322.365 -0.676 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)Cn1cccnc1=O 67676696 FWVUPQCNSOBVRH-RYUDHWBXSA-N 321.381 -0.960 0 50 DBAA O=C(CCn1ccc(=O)[nH]c1=O)NCCn1cc(Cl)cn1 222614467 GVLOWPQSMPOYJP-UHFFFAOYSA-N 311.729 -0.407 0 50 DBAA Nc1nnnn1CC(=O)N[C@@H](Cc1ccncc1)[C@H]1C[C@@H](O)C1 252536551 IVVKHTYZUUSMIH-TUAOUCFPSA-N 317.353 -0.851 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc(CCN)cc1 584890632 PZGSJJQHZNQCGV-CHWSQXEVSA-N 312.391 -0.270 0 50 DBAA Cc1cc(NC(=O)CN[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)no1 643963507 YNPKMVLAHZRFDZ-UPJWGTAASA-N 308.382 0.499 0 50 DBAA C[C@H]1Cc2cc(C3=NN[C@]4(O)NC(=O)NC(=O)C4=C3)ccc2O1 670420180 VNHMMXWMSZTTIC-NZFNHWASSA-N 314.301 -0.271 0 50 DBAA CC(=O)N1CC(C(=O)N2CC[C@H](CNC(=O)[C@@H]3CCCO3)C2)C1 982688501 XILQJSQMWNCOMQ-OCCSQVGLSA-N 323.393 -0.392 0 50 DBAA O=C([C@@H]1CCCn2ncnc21)N1CC[C@H](N2CC[C@H](O)C2)C1 1417776630 ZNDGHXWEEWDSNA-RWMBFGLXSA-N 305.382 -0.177 0 50 DBAA NC(=O)c1noc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)n1 1772819406 TYZLXXVYNUVVLG-JTQLQIEISA-N 323.353 -0.761 0 50 DBAA CC(C)N1CCNC(=O)[C@H]1CC(=O)N1C[C@H]2C[C@@H](O)C[C@H]2C1 1775979499 JCKNPSHQUAOYFV-XJFOESAGSA-N 309.410 -0.185 0 50 DBAA O=C(c1cn2cccnc2n1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13 1857736861 PCTKBCMZPGUGOG-ABAIWWIYSA-N 313.317 -0.097 0 50 DBAA Cn1[nH]c(=NC(=O)[C@@]23CNC[C@@H]2COC3(C)C)c2c1CCNC2 1875368832 ALMUDXZIYUZJED-QLJPJBMISA-N 319.409 -0.559 0 50 DBAA CN=c1[nH]c(NC[C@]2(CO)COC[C@@H](C)N2)ncc1Cl 1875395013 GNYMRMZYKPEIEK-PELKAZGASA-N 301.778 -0.255 0 50 DBAA Cc1ccccc1CN1CCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]2C1 14749179 CSXBPDPFRGDLTD-NWANDNLSSA-N 317.389 -0.113 0 50 DBAA Cc1nonc1CN(C)C(=O)Cn1ncc(N(C)C)cc1=O 20271039 IKXXCKDYHVUNAS-UHFFFAOYSA-N 306.326 -0.341 0 50 DBAA Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H]1C[C@@H](CO)N(C)C1 65507506 DTJZVIVRVZODNP-BDAKNGLRSA-N 322.818 -0.275 0 50 DBAA CNC(=O)[C@H](NC(=O)CCn1nnnc1C)c1ccccc1 223644174 USKMWSFYHLKMIO-CYBMUJFWSA-N 302.338 -0.025 0 50 DBAA COc1ccc(CNC(=O)CN2C[C@H](O)C[C@H]2C(N)=O)cc1 247899928 QDURYSHITFXORN-YPMHNXCESA-N 307.350 -0.768 0 50 DBAA CCc1cc(C(=O)N2CCO[C@H](CN(C)CC(N)=O)C2)[nH]n1 276347738 HNKIBUBWJFJNDG-LLVKDONJSA-N 309.370 -0.770 0 50 DBAA CO[C@@H]1C[C@@H](CO)N(C(=O)Cc2ccc(-n3cnnn3)cc2)C1 284854021 PEKNQRLLQKBJGU-UONOGXRCSA-N 317.349 -0.187 0 50 DBAA O=C(Cn1ccnn1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21 299790296 AZNHSEMPNCHEGO-XFMPKHEZSA-N 322.365 -0.707 0 50 DBAA O=S(=O)(CC[C@H]1CCOC1)N[C@@H]1CCc2ncnn2C1 328745507 KXRYYUGCAWWECU-GHMZBOCLSA-N 300.384 -0.061 0 50 DBAA O=S(=O)(NC[C@]1(O)CCOC1)c1ccc2nc(O)oc2c1 577292456 JCLZIETUVWUMIG-GFCCVEGCSA-N 314.319 -0.037 0 50 DBAA CCS(=O)(=O)NCCN[C@@H]1CCC[C@@H]1N1CC[C@@H](O)C1 643961784 GEJDTDUKNAJHPG-UPJWGTAASA-N 305.444 -0.497 0 50 DBAA CN(C)Cc1cnn2c1CN(C(=O)[C@@H]1CN(C)C(=O)N1)CC2 952886436 OHCJRCOUVKBUMQ-NSHDSACASA-N 306.370 -0.690 0 50 DBAA CS(=O)(=O)NCCNC(=O)/C=C/c1cc(CO)cs1 952964972 AYHMFAOOZQMMME-NSCUHMNNSA-N 304.393 -0.081 0 50 DBAA Cc1occc1C(=O)N[C@H]1CCN(CC(=O)N(C)C)C[C@@H]1O 1090055382 RKYDAJBTKJBHIO-STQMWFEESA-N 309.366 -0.159 0 50 DBAA NC(=O)c1ccccc1OCC(=O)N1C[C@H]2[C@H](C1)C2(CO)CO 1772808212 JCTFIWXQNGAQIL-RYUDHWBXSA-N 320.345 -0.777 0 50 DBAA O=C(O)CNS(=O)(=O)NCc1cccc2c1CCOC2 2325875460 SNISLUYDBNZVNJ-UHFFFAOYSA-N 300.336 -0.232 0 50 DBAA Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(C(=O)CN)C1 72419257 YOAAIIIYJNOQME-GFCCVEGCSA-N 322.413 -0.688 0 50 DBAA COCC(=O)N1CCN(C)C[C@H]1C(=O)N(C)Cc1nc(C)c[nH]1 219813619 WIPRVHIFDGXXQS-LBPRGKRZSA-N 323.397 -0.534 0 50 DBAA CC(=O)N1CCN(Cc2nccn2C)[C@@H]2CS(=O)(=O)C[C@@H]21 222105766 QGPDFFLMIOGJMR-NEPJUHHUSA-N 312.395 -0.750 0 50 DBAA OC[C@@H]1O[C@H](SCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 242750349 ZNAMMSOYKPMPGC-MEBFFEOJSA-N 300.376 -0.238 0 50 DBAA CN1CCO[C@@H]2CCN(S(=O)(=O)c3ccnn3C)C[C@H]21 253394400 GQFWJHJBHCATQD-GHMZBOCLSA-N 300.384 -0.486 0 50 DBAA C[C@H](NS(C)(=O)=O)C(=O)N1CCc2c(O)ncnc2C1 299757055 LQBTXQGHADOABW-ZETCQYMHSA-N 300.340 -0.995 0 50 DBAA Nc1nc(O)c2c(n1)CN(C(=O)c1nnc3n1CCCC3)CC2 299792673 GRICSBPDGPHSOP-UHFFFAOYSA-N 315.337 -0.109 0 50 DBAA O=C(CN1CCOCC1)N[C@@H](Cc1ccc(O)cc1)C(=O)O 426632830 CSIBAHOXSIQYJH-ZDUSSCGKSA-N 308.334 -0.164 0 50 DBAA O=C(CN1CCCC[C@@H](O)C1=O)N1CC(=O)N(CC2CC2)C1 644455082 HWNWSFYOZIINQQ-GFCCVEGCSA-N 309.366 -0.602 0 50 DBAA O=C(Cc1n[nH]c2c1CCCC2)N1CCO[C@@H](c2nn[nH]n2)C1 777246827 NOPMOHLGYOGHBD-GFCCVEGCSA-N 317.353 -0.056 0 50 DBAA C[C@H]1COCCN1CCN=c1cc[nH]cc1S(N)(=O)=O 1776005924 QEBFAQNNMXCLMP-JTQLQIEISA-N 300.384 -0.717 0 50 DBAA NCCOc1cccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1 1875241082 OQUAKSPIANXNKE-AAVRWANBSA-N 308.334 -0.719 0 50 DBAA O=S1(=O)CC[C@H](S(=O)(=O)n2nnc3ccccc32)C1 22589234 LEYVJGQUZJBAHR-QMMMGPOBSA-N 301.349 -0.204 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)c1sccc1C 67725090 MIXUMVPQDHSFDH-BDAKNGLRSA-N 303.409 -0.107 0 50 DBAA O=C(CCCn1cnnn1)N[C@H]1CC[C@H]1NC1CCOCC1 72478771 XKLKBUIYERYCCJ-OLZOCXBDSA-N 308.386 -0.131 0 50 DBAA CCn1cc(S(=O)(=O)N2CCN(C(=O)[C@H](C)O)CC2)cn1 270825865 PMIIBMIIHCIKSI-JTQLQIEISA-N 316.383 -0.883 0 50 DBAA CN1CCN(c2cc(N3C[C@H](O)C4(CC4)C3)ncn2)CC1=O 375416788 RKFWBQVESCBOTQ-NSHDSACASA-N 303.366 -0.284 0 50 DBAA CC(C)Cc1cc(C(=O)NCCNS(C)(=O)=O)nc(O)n1 952983995 STVGGNNJYFXAIV-UHFFFAOYSA-N 316.383 -0.340 0 50 DBAA O=C1CCCN1CC(=O)N1CC[C@@H]2OCc3cnnn3[C@@H]2C1 1076034723 SHGQQGLFXQWFMR-NEPJUHHUSA-N 305.338 -0.427 0 50 DBAA CC1=NO[C@H](COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)C1 1345042337 ORKHBPRHMNHFCC-MMUTTWDGSA-N 322.317 -0.143 0 50 DBAA CCc1nnc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)s1 1529185875 RNNCSWQQOCRLFQ-DTWKUNHWSA-N 320.440 -0.211 0 50 DBAA CC[C@]12COC(=O)N1CCN(C(=O)CCn1nnnc1C)C2 1857682790 SFDUQLQNGXFHNV-ZDUSSCGKSA-N 308.342 -0.185 0 50 DBAA C=C(OC(C)=O)n1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C 22341572 SNMPXDAFSMJDHJ-UHFFFAOYSA-N 307.310 -0.509 0 50 DBAA CCOC(=O)CC[C@](NC(C)=O)(C(=O)OCC)c1nnn[nH]1 25756993 ASPASIYYFPNGFX-GFCCVEGCSA-N 313.314 -0.563 0 50 DBAA Cn1c(=O)[nH]cc(CC(=O)N2CCC[C@@H](c3ncc[nH]3)C2)c1=O 95506791 GIOXZDSLSCZXIV-SNVBAGLBSA-N 317.349 -0.255 0 50 DBAA Cn1cnc(C(=O)NC[C@@H]2CCC[C@H]2NS(C)(=O)=O)c1 179095215 HURYAWGZCRBRMA-VHSXEESVSA-N 300.384 -0.132 0 50 DBAA CCS(=O)(=O)CC(=O)N[C@@H](c1cnn(C)c1)[C@H]1C[C@H](O)C1 220353665 PUYXDJWTCJLWBD-SUZMYJTESA-N 315.395 -0.217 0 50 DBAA Cc1cc(=O)n(CCN2CCN(c3nc[nH]n3)CC2)c(O)n1 253536749 NBZJIYZQCLCXLV-UHFFFAOYSA-N 305.342 -0.802 0 50 DBAA CN1C[C@H](C(=O)NN2CC(=O)N(C)C2=O)c2ccccc2C1=O 369488920 AVZIIVMDQZIMHV-NSHDSACASA-N 316.317 -0.219 0 50 DBAA Cc1n[nH]c(C)c1[C@H]1COCCN1C(=O)CN1CCOCC1=O 370497500 CETKOWTZXPRXDU-GFCCVEGCSA-N 322.365 -0.215 0 50 DBAA CO[C@@H]1CN[C@H](C(=O)N2CCC(CN3CCOCC3)CC2)C1 386473513 VUMFJQLFRJOVRC-GJZGRUSLSA-N 311.426 -0.066 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CN1CCCCCC1 670473686 VQZMIRNZSVNDDJ-VXGBXAGGSA-N 304.412 -0.209 0 50 DBAA Cc1nc(O)cc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1 891578152 WCBCICQCOSHPNX-NSHDSACASA-N 312.395 -0.200 0 50 DBAA Cc1nc(CCNC(=O)C[C@]2(C)CCS(=O)(=O)N2)n[nH]1 1362040213 MIRUJHVLPYPGHY-NSHDSACASA-N 301.372 -0.756 0 50 DBAA Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@H]1CCS(=O)(=O)C1 1776002521 ZTXNHGDMSQJCES-JTQLQIEISA-N 323.378 -0.169 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNc2ncnc3cnn(C)c23)N1C 1875398297 KUCKIYUXCCVKKB-YGRLFVJLSA-N 306.370 -0.143 0 50 DBAA N[C@H]1CCN(C(=O)c2cnc(N3C[C@@H]4CNC[C@@H]4C3)cn2)C1 2325796427 PMLCZZMPBJCRQX-TUAOUCFPSA-N 302.382 -0.695 0 50 DBAA COCc1c(C(=O)N2CCNC[C@H]2C(=O)NC2CC2)noc1C 72125360 FWXMOKVFHKNMJC-LBPRGKRZSA-N 322.365 -0.178 0 50 DBAA Cn1nnc2cc(C(=O)N3CC[C@H](NS(C)(=O)=O)C3)ccc21 116834040 SXEYEOPSOQOMMD-JTQLQIEISA-N 323.378 -0.268 0 50 DBAA CN(CC1CC1)C[C@@H]1CN(C(=O)CS(C)(=O)=O)CCO1 328629032 HUSUUIVGAHRXNQ-GFCCVEGCSA-N 304.412 -0.400 0 50 DBAA COCCS(=O)(=O)N[C@@H]1CCN(c2cc(C)nn2C)C1=O 362905530 IAMFUEBDTKPOOQ-SNVBAGLBSA-N 316.383 -0.600 0 50 DBAA O=C1NCCN1CCN1CCC[C@@H](C(=O)N2CCOCC2)C1 368007285 QBNAILNOZRREDH-CYBMUJFWSA-N 310.398 -0.418 0 50 DBAA CNS(=O)(=O)CC(=O)N1CCN(C2CCOCC2)C[C@@H]1C 373341777 QYDOKFAYDSYPTF-NSHDSACASA-N 319.427 -0.753 0 50 DBAA CN(C)CCN(CC(=O)N(C)C)Cc1nnnn1C(C)(C)C 585116146 ISXFELQMUSWZHR-UHFFFAOYSA-N 311.434 -0.120 0 50 DBAA CC[C@]1(C)NC(=O)N(NC(=O)[C@@H]2CCCCN(C)C2=O)C1=O 822583511 PIOSAPJQTZPWHN-XPTSAGLGSA-N 310.354 -0.003 0 50 DBAA Cc1nc2c(c(=O)n1C)CN(C(=O)[C@@H](C)Cn1cncn1)C2 1506425625 PYCCVKXJDRECFV-VIFPVBQESA-N 302.338 -0.141 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)NCCc2nc(N)n[nH]2)cc1 1506425706 GWSWXQOCZVYLQF-UHFFFAOYSA-N 324.366 -0.733 0 50 DBAA COCCn1nnc([C@@H]2CN(CCn3cnnc3C)CCO2)n1 1857738946 FZSCXEZSFMTRSN-LBPRGKRZSA-N 322.373 -0.707 0 50 DBAA C[C@H]1CN(C(=O)CN2CCO[C@@H](c3nnnn3C)C2)C[C@@H](C)O1 2356136090 GHAPHTLUSSCZON-GRYCIOLGSA-N 324.385 -0.781 0 50 DBAA COC(=O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 12374149 BLCQYQZYSMFJKB-UHFFFAOYSA-N 321.337 -0.413 0 50 DBAA CN(C)C[C@]1(O)CCCN(C(=O)c2cn3c(n2)CNCC3)C1 72131021 VUVOFPVJQKBOFW-OAHLLOKOSA-N 307.398 -0.485 0 50 DBAA CC(=O)N1CSC[C@H]1C(=O)N1CCN(c2cnn(C)c2)CC1 173665140 JHWZTEKPNZAFGU-ZDUSSCGKSA-N 323.422 -0.010 0 50 DBAA NS(=O)(=O)[C@H]1CCN(C[C@@H](O)COc2ccccc2)C1 336825861 BZPSFCXZAUHYAD-YPMHNXCESA-N 300.380 -0.211 0 50 DBAA C[C@@H]1CCN(C(=O)CNC(=O)c2ncccc2O)C[C@@H]1CN 423995859 JWDGGCKNHHEMNX-MNOVXSKESA-N 306.366 -0.040 0 50 DBAA COc1ccnc(C(=O)N2CCS(=O)(=O)C[C@H]2C(=O)O)c1 647742955 RQJYCNVBAWBART-JTQLQIEISA-N 314.319 -0.586 0 50 DBAA Cc1c(S(=O)(=O)NCCN2CCC[C@H](CO)C2)cnn1C 670463623 TVRYODTVGCZSAL-LBPRGKRZSA-N 316.427 -0.289 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(c3cc(COC)ncn3)C2)C1 888098255 CJSVPGCXONEZNJ-SNVBAGLBSA-N 319.365 -0.594 0 50 DBAA COCCN1CC[C@H](CN(C)C(=O)CNC(=O)N(C)C)C1 1506421722 KZIOVHPRQZKCQD-GFCCVEGCSA-N 300.403 -0.316 0 50 DBAA CC(C)CCn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C 1776464 BCSQUJYENGABAT-UHFFFAOYSA-N 309.370 -0.116 0 50 DBAA biogenic Cc1nnc([C@H](C)NC(=O)C[C@@H]2C(=O)NCCN2C(C)C)[nH]1 20861841 SDBICLSVVCTZFA-GXSJLCMTSA-N 308.386 -0.111 0 50 DBAA CC(=O)N[C@H]1[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1O 35361402 OIXDAEIOQFFRMF-FSKVPOERSA-N 309.318 -0.317 0 50 DBAA biogenic,in-vitro CN(C)CCN1C[C@H](C(=O)N(C)Cc2cnn(C)c2)CC1=O 74199562 LBYNCNMXSQHQRQ-CYBMUJFWSA-N 307.398 -0.211 0 50 DBAA Cc1noc2ncnc(N3CCN(CCCO)C[C@H](O)C3)c12 97797337 ZRTWZFAXPDBRLF-NSHDSACASA-N 307.354 -0.208 0 50 DBAA NC(=O)c1ccc(O[C@@H]2CCOC[C@H]2NC(CO)CO)cc1 219934527 CYAJNSLQRQDVIW-ZIAGYGMSSA-N 310.350 -0.735 0 50 DBAA Cn1cc(S(=O)(=O)NCCN2CC(F)(F)C[C@@H]2CO)cn1 364597557 FFUVHQLUTIUGTR-SECBINFHSA-N 324.353 -0.600 0 50 DBAA CC(C)CN1CCN(C(=O)CS(C)(=O)=O)C[C@H]1CCO 584888518 KBBSPPAMMWWVJO-GFCCVEGCSA-N 306.428 -0.418 0 50 DBAA O=C(c1ccc2nnnn2c1)N1CCS(=O)(=O)C[C@@H]1C1CC1 615780428 UQFUGBSUTIPGCH-LLVKDONJSA-N 321.362 -0.227 0 50 DBAA CC1CCN(CC(=O)N2CC[C@](O)(Cn3ccnn3)C2)CC1 671606247 XUVOKEIYBNMPEO-OAHLLOKOSA-N 307.398 -0.027 0 50 DBAA Cn1cc(N2CC[C@H](NC(=O)NCc3cnccn3)C2=O)cn1 1414557865 MPNVFSNBVIBIEQ-LBPRGKRZSA-N 315.337 -0.185 0 50 DBAA COC1(c2cnnn2C)CN(c2ncnc3c2CN(C)CC3)C1 1615612205 CYURBVFZLJOBPA-UHFFFAOYSA-N 315.381 -0.045 0 50 DBAA O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCOCC1 470439 LRMQYFVAYPAKIP-UHFFFAOYSA-N 302.327 -0.037 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)CCc1ccncc1 67676324 KRXFNRIPEPNCSL-NEPJUHHUSA-N 312.395 -0.899 0 50 DBAA CS(=O)(=O)CCN1CC[C@@]2(CCCN(CCO)C2=O)C1 91625350 FSUWMDMVDIGQRT-ZDUSSCGKSA-N 304.412 -0.662 0 50 DBAA COc1cc(N2CCN(C)[C@@]3(CCNC(=O)CC3)C2)nc(N)n1 95388593 WPPYDJVRDHNCNT-HNNXBMFYSA-N 320.397 -0.142 0 50 DBAA CO[C@H]1C[C@@H](CN(C)Cc2cc(=O)n(C)c(=O)n2C)N(C)C1 284980051 XURLNXRAYGZWRY-AAEUAGOBSA-N 310.398 -0.765 0 50 DBAA O=C(C1=C[C@@H](O)[C@@H](O)[C@H](O)C1)N1CCOC2(CCCCC2)C1 646966304 SJNDXVLFASQONT-MGPQQGTHSA-N 311.378 -0.039 0 50 DBAA Cn1cc(-c2nc(C(=O)NCC(=O)NCC(=O)O)cs2)cn1 1600925720 SZLNUYCTXPJJHS-UHFFFAOYSA-N 323.334 -0.526 0 50 DBAA Cc1nn2ncccc2c1C(=O)N1C[C@@H]2CNC[C@@]2(CO)C1 1772706186 PBVIBTCTKGSHKF-NHYWBVRUSA-N 301.350 -0.308 0 50 DBAA O=C(NCCc1ncc[nH]1)c1cn(C[C@@H]2CCCNC2)nn1 67878168 POGSAVSRCKPCGY-LLVKDONJSA-N 303.370 -0.027 0 50 DBAA CC(=O)N[C@H](CO)C(=O)N1CCC(O)(c2ccc(C)cn2)CC1 71315497 MPTDYBXOICOVKN-CYBMUJFWSA-N 321.377 -0.303 0 50 DBAA CN(C)Cc1ccc(C(=O)NCCN(C)S(C)(=O)=O)o1 97505537 DFPCHDAPYUQTKM-UHFFFAOYSA-N 303.384 -0.038 0 50 DBAA CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)NC)o1 222941346 LWRCPSYGFLRPLK-VIFPVBQESA-N 309.322 -0.245 0 50 DBAA CCCN(C(=O)c1ccn(C)c(=O)c1)[C@H]1CC(=O)N(C)C1=O 252490028 KHPFNIZGBKUIPX-NSHDSACASA-N 305.334 -0.005 0 50 DBAA O=C1C[C@@H](C(=O)N2CCc3ccccc3[C@H]2C(=O)O)NC(=O)N1 324286209 QZALUPSXGXBNMK-JQWIXIFHSA-N 317.301 -0.205 0 50 DBAA CN(C)c1nccnc1NC[C@H]1CN(S(C)(=O)=O)CCO1 1704338854 ZZRLANZPCAGVJE-JTQLQIEISA-N 315.399 -0.385 0 50 DBAA Cn1c(CN2CCC(O)CC2)nnc1C1CCN(CCO)CC1 77338086 DKFZQMVHQKQZIB-UHFFFAOYSA-N 323.441 -0.057 0 50 DBAA CN(Cc1nc2ccsc2c(=O)[nH]1)C[C@@]1(O)CNCCOC1 77341212 CEOODUFWWQHBAT-AWEZNQCLSA-N 324.406 -0.233 0 50 DBAA CNc1ccnc(N2C[C@H]3CN(CCOC)C[C@@]3(C(=O)O)C2)n1 91255629 RCALQVWXCFRNNX-IAQYHMDHSA-N 321.381 -0.013 0 50 DBAA O=C1CN(C2CCN(c3ncnc4[nH]cnc34)CC2)CCN1 95503856 HLRMMFUNPYOAAQ-UHFFFAOYSA-N 301.354 -0.247 0 50 DBAA NC(=O)CC[C@@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 225536589 KFUQROLSWRWLHA-WDEREUQCSA-N 302.396 -0.075 0 50 DBAA NC1CCN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1 237831199 UFEJMHYGLJQFLQ-UHFFFAOYSA-N 302.334 -0.361 0 50 DBAA CC(C)[C@H](NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O)C(=O)O 269635516 MVUQYVHPZXPENE-IINYFYTJSA-N 311.338 -0.068 0 50 DBAA CCCn1nccc1S(=O)(=O)NC[C@@H]1CN(C)CCO1 534650561 GVUGZXJYQJPASH-LLVKDONJSA-N 302.400 -0.098 0 50 DBAA CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@H]2CCOC2)CCO1 681943715 NTVPHAGIBINUKS-RYUDHWBXSA-N 314.338 -0.817 0 50 DBAA CN(C)[C@@H]1CN(C(=O)C2(O)CCOCC2)C[C@@H]1n1ccnn1 685940122 SHTNITKFBVNXFF-NEPJUHHUSA-N 309.370 -0.867 0 50 DBAA O=C(Cc1ccc2c(c1)OCO2)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857687803 GDMNKUXJUQKZRZ-XEQNPHJVSA-N 307.302 -0.399 0 50 DBAA CC(=O)Nc1ccc(S(=O)(=O)N(CCO)CCO)cc1 1719744 KCCQFZBYCFYLGD-UHFFFAOYSA-N 302.352 -0.380 0 50 DBAA CSCC[C@@H](O)C(=O)N1CCN(CCn2cncn2)CC1 77565228 IKXGXSAHKWDTID-GFCCVEGCSA-N 313.427 -0.464 0 50 DBAA Cc1nn(CCNC(=O)CC[C@@H]2NC(=O)NC2=O)c(C)c1C 222803368 YZRHQHAQNPKFBD-NSHDSACASA-N 307.354 -0.087 0 50 DBAA O=C(Cn1ccc(=O)cc1)N1CC[C@H]2OCc3cnnn3[C@H]2C1 299787815 QYKOUZFSQVMJLA-UONOGXRCSA-N 315.333 -0.188 0 50 DBAA CN(C)C(=O)CN1CCCN(C(=O)[C@@H]2CC23CCNCC3)CC1 320882325 SZYNBYQJAHGHFB-AWEZNQCLSA-N 322.453 -0.001 0 50 DBAA CCCn1ncnc1[C@@H](C)NC(=O)NCCNS(C)(=O)=O 534659739 PEOFRVPQBJBVMD-SECBINFHSA-N 318.403 -0.403 0 50 DBAA COc1cc2c(cc1OC)CN(C(=O)Cn1[nH]nnc1=N)CC2 824616742 VBGJSSATFAEYBP-UHFFFAOYSA-N 318.337 -0.312 0 50 DBAA CS(=O)(=O)N1CC(C(=O)N2C[C@H]3C[C@H](O)CC[C@H]3C2)C1 910469486 MEAMLFAMBFPEQJ-HOSYDEDBSA-N 302.396 -0.503 0 50 DBAA CCCc1cc(C(=O)NCC(=O)N2CCNCC2)cc(O)n1 911702538 MWJHCVAFHFNJKM-UHFFFAOYSA-N 306.366 -0.099 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCn1ccnn1)C2 952850881 RHOFZCUADIPJRR-RISCZKNCSA-N 307.354 -0.721 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)C(=O)N3CCCC3)C[C@H]2O)n[nH]1 1704301293 UAFFYMQKAFJGDC-DGCLKSJQSA-N 306.366 -0.298 0 50 DBAA O=C1NC[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C[C@@H]12 2356141738 NPEJLMDKIIBQSS-GXSJLCMTSA-N 324.358 -0.176 0 50 DBAA COc1ccccc1C(=O)N1CCN2C(=O)CN(C)C(=O)[C@H]2C1 14752711 FWTSQFKIYMMHID-GFCCVEGCSA-N 317.345 -0.180 0 50 DBAA CCCN1CCN(C(=O)c2cnccn2)[C@H]2CS(=O)(=O)C[C@H]21 77438392 VGBAXPOXEFEXEP-OLZOCXBDSA-N 324.406 -0.190 0 50 DBAA C[C@@H]1COCCN1CCN1CCN(CC(=O)NC2CC2)CC1 191390020 CTSAQDNBSNLMNY-CQSZACIVSA-N 310.442 -0.397 0 50 DBAA O=C(CN1CCS(=O)(=O)C[C@H]1CO)NCC1CCCCC1 225571122 ZWZLXLVZZOCTES-CYBMUJFWSA-N 318.439 -0.226 0 50 DBAA CN1C(=O)CN(CC(=O)N2CCNC(=O)C2)[C@@H]1c1ccccc1 225572244 XDKMEEBPFGNVOG-MRXNPFEDSA-N 316.361 -0.582 0 50 DBAA O=C1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C(=O)O)NC(=O)N1 324286207 QZALUPSXGXBNMK-CMPLNLGQSA-N 317.301 -0.205 0 50 DBAA CCc1nccn1CCC(=O)NCCN(C)S(C)(=O)=O 952983226 JEFAPXWJWOEBFZ-UHFFFAOYSA-N 302.400 -0.157 0 50 DBAA O=C1CCCCCN1CCC(=O)N1C[C@H]2[C@H](C1)C2(CO)CO 1772701754 HEMDXFJAQQBZBZ-STQMWFEESA-N 310.394 -0.162 0 50 DBAA Cn1nnc(S(=O)(=O)N2CCC[C@H]2CN2CCCCC2)n1 1875289610 DDHLMNQSNRFJID-NSHDSACASA-N 314.415 -0.151 0 50 DBAA Cn1ncc(S(=O)(=O)N[C@H]2CC(=O)N(c3ccccc3)C2)n1 1875289683 IVCXNVOXGLNHTL-JTQLQIEISA-N 321.362 -0.101 0 50 DBAA O=C(CCN1CCCCO1)N1CCN(CCn2cncn2)CC1 63869350 OWCXWYHOZMSSJS-UHFFFAOYSA-N 322.413 -0.160 0 50 DBAA C[C@@H](O)[C@H](NCC(=O)NCCc1ccc(Cl)cc1)C(N)=O 65497491 UHTLEVHFLHRHKI-RNCFNFMXSA-N 313.785 -0.177 0 50 DBAA COc1nccnc1N1CC[C@@H](N2CCN(C)CC2)[C@H](O)C1 71749758 NZHNJUDZMKOCJJ-CHWSQXEVSA-N 307.398 -0.328 0 50 DBAA O=C1NCCN(C(=O)Cn2cnnc2O)[C@@H]1c1cccs1 333095027 DKHHYCJBSHKUBI-SNVBAGLBSA-N 307.335 -0.255 0 50 DBAA COCC(=O)N1[C@H](C)SC[C@H]1C(=O)NCCC(=O)OC 585088239 QHLKQBCZGJNKLI-IUCAKERBSA-N 304.368 -0.398 0 50 DBAA Cc1nnc2n1C[C@H](C(=O)N(C)CCn1cccn1)N(C)C2 644344762 QMDIXCXETPCJCB-GFCCVEGCSA-N 303.370 -0.244 0 50 DBAA CN(CCN1CCCC1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 670462902 IWZLLLGZOKITCF-LLVKDONJSA-N 310.441 -0.469 0 50 DBAA Cc1cn2c(n1)C[C@@H](C(=O)NC/C=C/CNCC(N)=O)CC2 1321109501 JBXGRSSLNXWLLM-JDGPPOGSSA-N 305.382 -0.499 0 50 DBAA Cc1cc(N2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)nc(N)n1 1529161862 SBUGBULEHVSHLV-UWVGGRQHSA-N 315.399 -0.944 0 50 DBAA COC(=O)c1ccc(CN2CCN(S(N)(=O)=O)CC2)[nH]1 1775984708 FEORZSUCYQGINZ-UHFFFAOYSA-N 302.356 -0.878 0 50 DBAA NS(=O)(=O)C1CCN(C(=O)[C@H]2CCn3nccc3C2)CC1 1857715504 VDEAJEYUSWBSHJ-JTQLQIEISA-N 312.395 -0.275 0 50 DBAA O=C1CC(C(=O)NC2CCN(C(=O)c3ccco3)CC2)=NN1 1875256609 VLWHYSXVGJBNDU-UHFFFAOYSA-N 304.306 -0.124 0 50 DBAA CS(=O)(=O)CC(=O)N1CCC[C@]2(CCc3c[nH]c(=N)nc32)C1 2356143375 FMXQQQKVAXMHDB-AWEZNQCLSA-N 324.406 -0.260 0 50 DBAA Cn1nnc([C@@H]2CN(C(=O)c3ccc4ncnn4c3)CCO2)n1 2356164266 MGZMTAZMPWNGCE-JTQLQIEISA-N 314.309 -0.534 0 50 DBAA Cc1nc([C@@H](C)NC(=O)C[C@H]2C(=O)NCCN2C(C)C)n[nH]1 43198553 SDBICLSVVCTZFA-KOLCDFICSA-N 308.386 -0.111 0 50 DBAA COC[C@@H](N)C(=O)NCc1cc2n(n1)CCN(CC(C)C)C2 82148536 BBZPXZXEUVIGEO-CQSZACIVSA-N 309.414 -0.055 0 50 DBAA O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1C[C@@H](O)CN1 299744352 SCPCUPDLNSGWHD-CVEARBPZSA-N 319.405 -0.142 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cn1 328696486 KWSNLCUXGYUCOS-UHFFFAOYSA-N 311.363 -0.005 0 50 DBAA O=C1CN(C(=O)c2cn([C@H]3CCOC3)nn2)CN1CC1CC1 333338562 SGLIFEXSERNDDO-NSHDSACASA-N 305.338 -0.109 0 50 DBAA COc1ccc2c(c1)=N/C(=C(\O)N(C)[C@@H]1CCS(=O)(=O)C1)C=2 334158934 DTCMRCBFVPGMHE-PHIZWAGYSA-N 322.386 -0.045 0 50 DBAA COCCn1ccnc1CN1CC[C@@]2(C1)CN(C)C(=O)CO2 670433727 UALWMDJHLBLSRK-HNNXBMFYSA-N 308.382 -0.037 0 50 DBAA CN1C(=O)N[C@@]2(CCN(C(=O)NCc3ccn(C)c3)C2)C1=O 676695088 SIUCOQSLMGDRGN-CQSZACIVSA-N 305.338 -0.139 0 50 DBAA Cc1nnc(N2CCN([C@]3(C(N)=O)CCOC3)CC2)nc1C 886095388 URSSPXNDUZODPV-CQSZACIVSA-N 306.370 -0.745 0 50 DBAA Cn1ccc(S(=O)(=O)N[C@@H]2C[C@@H](O)C23CCOCC3)n1 888098926 MZTPLBHVGAXXCW-NXEZZACHSA-N 301.368 -0.372 0 50 DBAA Nc1n[nH]c(C(=O)N[C@H]2CCOC[C@@H]2OCC(=O)O)c1Cl 1565511366 UBGHGDBPHFWILA-WDSKDSINSA-N 318.717 -0.366 0 50 DBAA CCOCC(=O)NCCNC(=O)c1cnc2ccnn2c1C 2325790194 YISIUDIUWAGQSA-UHFFFAOYSA-N 305.338 -0.080 0 50 DBAA O=C1CN(c2ccc(C(=O)N3CCOC[C@H](O)C3)cc2)C(=O)N1 77302705 WEQJDOHPNYHMIH-GFCCVEGCSA-N 319.317 -0.424 0 50 DBAA O=C1CN(c2ccc(C(=O)N3CCNC[C@H](O)C3)cc2)C(=O)N1 97743659 SEEQAFFCFJKSCI-LBPRGKRZSA-N 318.333 -0.851 0 50 DBAA O=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1)c1cccc(O)c1 101910769 UBBPRYCMHMVSJU-DDHJBXDOSA-N 300.270 -0.025 0 50 DBAA CC(C)NS(=O)(=O)c1ccc(N2C[C@H](O)[C@H](O)C2)cc1 232665896 PDMBGUMVDJYWBD-BETUJISGSA-N 300.380 -0.085 0 50 DBAA CC(=O)N1CCN([C@@H]2CN(CCn3cncn3)C[C@H]2C)CC1 257366139 KWOBKYKZDICYLO-UKRRQHHQSA-N 306.414 -0.238 0 50 DBAA C[C@@H]1CCNCC[C@@H]1N[C@@H]1CC(=O)N(CCN2CCOCC2)C1 333757257 AABUMKWWLFLUHI-OAGGEKHMSA-N 324.469 -0.103 0 50 DBAA CCN1CCN(CC(=O)NCCCN2CCC[C@@H](O)C2)CC1 584903721 JNHWVNFAOBVXDB-OAHLLOKOSA-N 312.458 -0.413 0 50 DBAA CCn1cc([C@@H]2OCC[C@H]2NC(=O)[C@@H]2CC(=O)NC(=O)N2)cn1 623154922 FULBAQIRZALOIU-SCVCMEIPSA-N 321.337 -0.553 0 50 DBAA CCc1ncc(S(=O)(=O)N2CCOC[C@H](C(=O)O)C2)[nH]1 700458894 JINLHSFXXXJOMY-MRVPVSSYSA-N 303.340 -0.306 0 50 DBAA O=C(O)[C@H]1[C@H]2CN(C(=O)N3CCS(=O)(=O)CC3)CC[C@H]21 721192941 KWSJPUMJGRMECD-KXUCPTDWSA-N 302.352 -0.511 0 50 DBAA CC[C@H](NC(=O)c1cc(-n2cnnn2)n[nH]1)c1ncnn1CC 1857678351 WFUAFUQBUPPZEY-QMMMGPOBSA-N 316.329 -0.122 0 50 DBAA CCC[C@@]1(CO)CN(Cc2cc(=O)n3[nH]cnc3n2)CC[C@@H]1O 1875250251 JCUHTFQFVRYECP-WFASDCNBSA-N 321.381 -0.237 0 50 DBAA CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccn(C)n3)[C@H]2SC1 2735296 ILTWKXWHLKKWPC-QPUJVOFHSA-N 322.346 -0.208 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCCn1nc(C)cc1C 67804024 KQSDFQBCJZITBP-STQMWFEESA-N 307.398 -0.046 0 50 DBAA CN1C[C@@H](C(=O)N2CCC[C@@](O)(Cn3ccnn3)C2)CC1=O 284975013 YHHORYDQVCRRAA-FZMZJTMJSA-N 307.354 -0.890 0 50 DBAA CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)N=c2nc[nH]n2C)C1 329163333 GGQUQMZXWDKBGN-RYUDHWBXSA-N 308.386 -0.046 0 50 DBAA O=C1NCCN1CCN1CCC[C@H](C(=O)N2CCOCC2)C1 368007486 QBNAILNOZRREDH-ZDUSSCGKSA-N 310.398 -0.418 0 50 DBAA CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NN1Cc2ccccc2C1=O 373573585 NJAXYKBCKYDWOB-DGCLKSJQSA-N 303.318 -0.345 0 50 DBAA CCn1nc(C)cc1S(=O)(=O)NC[C@]1(O)CCCNC1 426504426 FBEIQHMBCRTSHT-LBPRGKRZSA-N 302.400 -0.396 0 50 DBAA COCCCn1cnnc1CNC(=O)CN1CCC[C@@H](O)C1 584892949 BLLOKOSJLQPNNF-GFCCVEGCSA-N 311.386 -0.613 0 50 DBAA Nc1c(F)cccc1CN1CCN(C(=O)Cn2cnnn2)CC1 585117621 OCLOQIUSEDDHEW-UHFFFAOYSA-N 319.344 -0.261 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3ccncc3C)C2)C1 685942841 RJROSHJDZPSOBM-LLVKDONJSA-N 316.361 -0.191 0 50 DBAA CN1CCN([C@H]2CN(C(=O)CN3CCCCCC3)C[C@@H]2O)CC1 952986674 FNSOBVGJEQTQDT-HOTGVXAUSA-N 324.469 -0.319 0 50 DBAA NC(=O)CO[C@H]1COCC[C@@H]1NC(=O)CCc1ccncc1 1565509029 GSVWQEGRZXYMFC-STQMWFEESA-N 307.350 -0.210 0 50 DBAA Cc1noc(C)c1CO[C@H]1COCC[C@@H]1NC(CO)CO 1565529843 WDNSZJRIJZNLJC-KBPBESRZSA-N 300.355 -0.092 0 50 DBAA O=C(CN1CCOC1=O)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704353358 UAHKKUJFCHHDAH-ZYHUDNBSSA-N 306.322 -0.709 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1onc2ncccc12 1775982970 FSORFPMZDYOYKD-RKDXNWHRSA-N 311.319 -0.235 0 50 DBAA NC(=O)CC1(NC(=O)c2cccc(C(=O)O)n2)CCOCC1 1775996518 RPELMGYJJJXBNR-UHFFFAOYSA-N 307.306 -0.066 0 50 DBAA CC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)c3ncoc3C3CC3)CO[C@H]12 2325865563 HOVORZKFUQVMEZ-DUBDDPSESA-N 321.333 -0.047 0 50 DBAA C[C@H]1CN(C(=O)CN2CCO[C@H](c3nnnn3C)C2)C[C@@H](C)O1 2356136091 GHAPHTLUSSCZON-TUAOUCFPSA-N 324.385 -0.781 0 50 DBAA COC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1 4763134 QWGCABODXPAQFR-CMPLNLGQSA-N 324.333 -0.049 0 50 DBAA CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O 26463385 SKOZFDIGKDPQBO-KJWHEZOQSA-N 311.334 -0.853 0 50 DBAA in-vitro Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)ccc12 44021584 FAGLTVBWEMHJRP-UQOMUDLDSA-N 308.286 -0.081 0 50 DBAA in-vitro Cc1n[nH]c(CN2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)c1Cl 97653940 NTRFQUWVKGIWJM-JTQLQIEISA-N 311.773 -0.144 0 50 DBAA O=C(c1cc[nH]n1)N1CCC2(CCN(CCO)CC2)[C@@H](CO)C1 97773038 MSDSRQXVJNSKTK-CYBMUJFWSA-N 322.409 -0.061 0 50 DBAA CC(=O)N[C@@H]1[C@H](Sc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O 200620140 FRBANKZKTRTKBB-HTOAHKCRSA-N 313.375 -0.278 0 50 DBAA NCCN1C(=O)CC[C@@H]2CN(c3ncccc3C(N)=O)CC[C@@H]21 215549150 FMGNWNNEGJUUOF-YPMHNXCESA-N 317.393 -0.044 0 50 DBAA CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cnc3nc[nH]n3c1=O)C2 222324104 NBQYOTKMKDGRPW-BDAKNGLRSA-N 316.321 -0.890 0 50 DBAA CS(=O)(=O)N[C@H]1CCN(C(=O)[C@H](N)Cc2ccccc2)C1 237398656 ZUCNHRNKTIGSCF-QWHCGFSZSA-N 311.407 -0.294 0 50 DBAA CO[C@@H]1CCCCN(CC(=O)N2CCn3ncnc3C2)C1=O 886088491 YKGHWRCQFHEANI-LLVKDONJSA-N 307.354 -0.352 0 50 DBAA COCCn1cnnc1CN(C)C(=O)CN1CCCN(C)CC1 1506428829 QOHCZSOFRLEPTL-UHFFFAOYSA-N 324.429 -0.480 0 50 DBAA O=C(c1cnc2ccccn2c1=O)N1CCOC[C@H](CO)C1 77380326 XZVZOUZPVSMQOO-NSHDSACASA-N 303.318 -0.225 0 50 DBAA Cc1ccc(C(=O)O)cc1CNC(=O)CN1CC[C@@H](N)[C@H](O)C1 82100187 QHNYFQQWTSGDSI-ZIAGYGMSSA-N 321.377 -0.297 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCN(Cc2ccccn2)CC1 95353856 KAHLUCOVJFHTLL-UHFFFAOYSA-N 317.349 -0.722 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)CN2Cc3ccccc3C2=O)CCO1 262918425 DRTQVYDZIOGHDU-LBPRGKRZSA-N 304.302 -0.046 0 50 DBAA CNC(=O)NCC(=O)Nc1cc(S(=O)(=O)NC)ccc1O 427892242 CKYSTDCUCRMEOW-UHFFFAOYSA-N 316.339 -0.832 0 50 DBAA CCc1nccn1CCNC(=O)N1CCS(=O)(=O)CC1 534579684 IUUNPCSMFBDPIJ-UHFFFAOYSA-N 300.384 -0.115 0 50 DBAA CC[C@H]1CN(C(=O)Cn2nc(C)oc2=O)CCN1CCOC 639778318 LOJGJTHBCKRRNC-LBPRGKRZSA-N 312.370 -0.286 0 50 DBAA Cc1ccn(C[C@](C)(O)C(=O)N2CC(C)(C(=O)O)C2)c(=O)c1 910061148 QBCXFJQXCDGRQV-HNNXBMFYSA-N 308.334 -0.159 0 50 DBAA COc1cc2nc(Cn3nnnc3CN)nc(O)c2cc1OC 1328189044 CFKSPSABVRYOIN-UHFFFAOYSA-N 317.309 -0.154 0 50 DBAA CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cn(C)cn1 77393414 XQZZGRUGKIFVBH-VIFPVBQESA-N 307.397 -0.382 0 50 DBAA CNC(=O)CN1CCN(Cc2cc(C3CC3)[nH]n2)C[C@H](O)C1 97213341 ZFORLYMMOIKBAP-ZDUSSCGKSA-N 307.398 -0.488 0 50 DBAA CNc1cc(C(=O)N2CCN(CC(=O)O)C[C@@H](O)C2)ccn1 97610177 FKJGTAKRKQCUKZ-LLVKDONJSA-N 308.338 -0.673 0 50 DBAA NC(=O)CN1CCN([C@H]2CC(=O)N(c3ccccc3)C2=O)CC1 100143403 JNVXQHLOVJAJFL-ZDUSSCGKSA-N 316.361 -0.579 0 50 DBAA Cc1cnc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)N(C)C)cn1 222785038 YEZRDNOIYYSWGD-DGCLKSJQSA-N 322.365 -0.223 0 50 DBAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CN1C(=O)CNC1=O 299744694 UHCOJCCDJWHZJC-AEJSXWLSSA-N 309.322 -0.218 0 50 DBAA Nc1nc(O)cc(N2CCC(NC(=O)[C@@H]3CCOC3)CC2)n1 299799977 XFLRPBZTFRXKPJ-SECBINFHSA-N 307.354 -0.114 0 50 DBAA C[C@@H]1C(=O)N(CCN(C)C)CN1C(=O)[C@@]1(C)CCC(=O)NC1 606445502 KHTDZLTULMAFSY-ABAIWWIYSA-N 310.398 -0.519 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1C(=O)c1ccc(OC)nn1 643950614 LCZISDSDBROXDQ-CQSZACIVSA-N 308.338 -0.148 0 50 DBAA CNC(=O)CN1CCN(C(=O)[C@@H]2CCCc3nn[nH]c32)CC1 646668536 ZHFKOXPPPHHIIY-SNVBAGLBSA-N 306.370 -0.885 0 50 DBAA CC(=O)N1CCO[C@@H](C(=O)N2CCN(c3n[nH]c(C)n3)CC2)C1 823790987 UYCZSQOEMSPGHS-GFCCVEGCSA-N 322.369 -0.991 0 50 DBAA Cc1c(Cl)c(C(=O)N[C@@H]2CNC[C@@H]2n2ccnn2)nn1C 886071783 IGLLEWVXXWBGHX-BDAKNGLRSA-N 309.761 -0.084 0 50 DBAA Cn1nnc(S(=O)(=O)N2CCC[C@@H]2CN2CCCCC2)n1 1875289609 DDHLMNQSNRFJID-LLVKDONJSA-N 314.415 -0.151 0 50 DBAA CCOCCn1c(=O)[nH]c2cc(C(=O)NCC(N)=O)ccc21 77541562 MDTHMFQKTRSWQB-UHFFFAOYSA-N 306.322 -0.419 0 50 DBAA CN1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1 206241079 ALTGXFDUVIFYBT-ZDUSSCGKSA-N 316.361 -0.099 0 50 DBAA Nc1nc(CC(=O)N[C@@H]2CCOC[C@H]2OCC2CC2)cc(=O)[nH]1 223569878 GYDONKXYCWADFP-VXGBXAGGSA-N 322.365 -0.405 0 50 DBAA C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCO[C@@H](Cn2cncn2)C1 229556989 WPXUIRJBYIBBPC-HZSPNIEDSA-N 323.397 -0.337 0 50 DBAA CS(=O)(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1F 237441928 QXXWYBZYZYJVTH-UHFFFAOYSA-N 322.383 -0.177 0 50 DBAA CNS(=O)(=O)C[C@H]1CCCN1C(=O)C1(C(=O)N(C)C)CC1 408151295 PMUSTGUIJCOHIS-SNVBAGLBSA-N 317.411 -0.605 0 50 DBAA CN(C)C/C=C/C(=O)NC[C@@H]1CCC[C@@H]1NS(C)(=O)=O 492140646 QQIJEUTVBUAKHN-LHXDFBSTSA-N 303.428 -0.062 0 50 DBAA CCc1ncc(S(=O)(=O)NCCN2CCC(CO)CC2)[nH]1 534631739 RWAHIFFVVKGFQG-UHFFFAOYSA-N 316.427 -0.045 0 50 DBAA COc1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2OC)c1O 617878065 NBOULQLGLDYWIP-ONGXEEELSA-N 315.347 -0.057 0 50 DBAA CN(C)CCn1nccc1NC(=O)CN1CCCC[C@H](O)C1=O 644490899 SMPOSTNXBDPRMD-LBPRGKRZSA-N 323.397 -0.243 0 50 DBAA CN1CC(N2C[C@H](C(=O)Nc3ccc4ncnn4c3)CC2=O)C1 952888358 QBIKUTOTUDNUHA-SNVBAGLBSA-N 314.349 -0.170 0 50 DBAA COC(=O)/C=C/CNC(=O)c1[nH]c(C)c(S(N)(=O)=O)c1C 1875273394 UPVUBAYKCILFMO-SNAWJCMRSA-N 315.351 -0.262 0 50 DBAA CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COC(C)C 368007 MBVLIPZZFPRTFB-MRVPVSSYSA-N 311.342 -0.749 0 50 DBAA O=C(Cn1ncc(N2CCOCC2)cc1=O)Nc1ccon1 23478135 MDLJZPYDNBEZTA-UHFFFAOYSA-N 305.294 -0.293 0 50 DBAA CN1C[C@]2(CCCN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)C2)OC1=O 72128933 CRVIFAULODORJD-AWEZNQCLSA-N 322.321 -0.951 0 50 DBAA Cn1ccnc(N2CC[C@@H](S(=O)(=O)N3CCCC3)C2)c1=O 241170940 KCZLEAJZAGHMJR-LLVKDONJSA-N 312.395 -0.215 0 50 DBAA Cc1nnnn1CCCN1CC[C@H]2OCc3cnnn3[C@H]2C1 299773895 GLXVDWILRZSTOW-QWHCGFSZSA-N 304.358 -0.191 0 50 DBAA CNC(=O)NC1CN(C(=O)c2nn(C)cc2Br)C1 331635566 ZTIKXVSTRLURMI-UHFFFAOYSA-N 316.159 -0.064 0 50 DBAA CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@@H]2CCOC2)CCO1 681943716 NTVPHAGIBINUKS-VXGBXAGGSA-N 314.338 -0.817 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3c[nH]nc3C)C2)C1 685943071 VJTZCFGYUGCUPM-SECBINFHSA-N 305.338 -0.863 0 50 DBAA O=C(CO)N1C[C@@H](O)[C@H](Oc2cnn(Cc3ccccc3)c2)C1 862335537 HQNKALHHCWCIMF-HUUCEWRRSA-N 317.345 -0.126 0 50 DBAA Cc1n[nH]cc1CN(C)C(=O)CN(C)[C@H]1CCS(=O)(=O)C1 952967998 JFJWQMWIOBVGHA-LBPRGKRZSA-N 314.411 -0.205 0 50 DBAA O=C1c2ccccc2[C@@]2(O)Oc3c(oc(CO)cc3=O)[C@]12O 1772715377 DOGCJNBVFLZYNX-HUUCEWRRSA-N 302.238 -0.246 0 50 DBAA CC(C)C[C@H](NC(N)=O)C(=O)NC1(C(N)=O)CCOCC1 1875347754 RUHDVGVMSXUAGY-VIFPVBQESA-N 300.359 -0.780 0 50 DBAA Cc1cn(CC(=O)N2CCC[C@H](c3ncc[nH]3)C2)c(=O)[nH]c1=O 77356597 VFPNNZONORSSAD-NSHDSACASA-N 317.349 -0.026 0 50 DBAA Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)NCc2n[nH]c(N)n2)n1 219292456 IUDFTJVGEVMKGF-LURJTMIESA-N 309.355 -0.424 0 50 DBAA Cc1ccc(-n2cnnn2)cc1NC(=O)CN1CCOCC1=O 279322317 PKYPVZUMQDRNCD-UHFFFAOYSA-N 316.321 -0.232 0 50 DBAA C[C@H]1OCCN(Cc2nnnn2-c2ccccc2)[C@@H]1C(N)=O 284974034 KDZIKCAZWCSQOS-MFKMUULPSA-N 302.338 -0.263 0 50 DBAA CN(C)S(=O)(=O)CCC(=O)N1[C@H]2CC[C@H]1CC(=O)NC2 408037942 GWRXJELRFAARAH-UWVGGRQHSA-N 303.384 -0.853 0 50 DBAA CN(C)c1cc(C(=O)NC[C@@H](O)C(N)=O)c2ccccc2n1 408515037 QBUIEVXZXROXPD-GFCCVEGCSA-N 302.334 -0.123 0 50 DBAA Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)N[C@@H]1CNC[C@H]1O 534633475 JSBJVCPQDJNHLV-RKDXNWHRSA-N 313.335 -0.959 0 50 DBAA C[C@@H](O)CN=c1[nH]cc(Br)c(=NC[C@@H](C)O)[nH]1 634795615 GEMJGLMKIJCQBG-RNFRBKRXSA-N 305.176 -0.332 0 50 DBAA CCCN1CCN(C(=O)C2=NN3CCCN=C3N2)C(C)(C)C1=O 643796854 UVDVHIBYSNNRTN-UHFFFAOYSA-N 320.397 -0.176 0 50 DBAA CCN(C)S(=O)(=O)N1C[C@H](C(=O)O)[C@@H](c2cncn2C)C1 647625666 WFHIVNXFLOFGEQ-UWVGGRQHSA-N 316.383 -0.283 0 50 DBAA CNC(=O)[C@@H](O)CN=c1cc[nH]c(C(=O)N2CCCCC2)c1 893480081 YDXYMHMOOPLSMW-ZDUSSCGKSA-N 306.366 -0.352 0 50 DBAA Cc1cnn(CCC(=O)N2C[C@]3(C(=O)O)C[C@]3(C(=O)O)C2)c1 1704316136 WSTYTMHESZRVNT-OKILXGFUSA-N 307.306 -0.030 0 50 DBAA Cc1nn(CCC(=O)N[C@H]2CCO[C@H](CO)[C@H]2O)c(C)c1C 1857698251 ZMDOBFNHCVISTG-GUTXKFCHSA-N 311.382 -0.175 0 50 DBAA Cc1nc(CN(C)C(=O)C(=O)N2[C@H]3CC[C@H]2C(=O)NC3)cs1 2325789065 GROCFGODWCRAKD-QWRGUYRKSA-N 322.390 -0.101 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)Cn1ccccc1=O 77300223 YPUSQQSYOGUUGV-STQMWFEESA-N 320.393 -0.355 0 50 DBAA Cn1ncc(N2CC[C@@H](CNC(=O)c3cc(N)[nH]n3)C2)cc1=O 77534758 KJICCPNURZXFNW-VIFPVBQESA-N 317.353 -0.658 0 50 DBAA Cc1nc(N2CCN(C)CC2)ncc1-c1ncnn1CCO 91636605 CWFOQWISDPIZRJ-UHFFFAOYSA-N 303.370 -0.212 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(C(=O)Nc2cccnc2)CCO1 275833157 VMBFZKOTVXRPAU-LBPRGKRZSA-N 307.354 -0.269 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3[nH]c(C)nc3C)C2)C1 685941943 JTRAQCRXVREFJQ-SNVBAGLBSA-N 319.365 -0.555 0 50 DBAA CS(=O)(=O)N1CCC(CNC(=O)CN2CCCC2)CC1 874259597 FHUYLSAZUFNVJN-UHFFFAOYSA-N 303.428 -0.130 0 50 DBAA NC(=O)NCC(=O)N1CCC(CNC(=O)c2ccco2)CC1 952970169 RWJNUAZSYDPRBF-UHFFFAOYSA-N 308.338 -0.084 0 50 DBAA CC(C)[C@H](NC(N)=O)C(=O)N1CC[C@@H](OC(=O)N(C)C)C1 952995262 GLYHOXMQWRZNJX-ZJUUUORDSA-N 300.359 -0.022 0 50 DBAA CN1N=C(C(=O)N2CCNC[C@@H]2c2cnn(C)c2)CCC1=O 181444826 XQUAAXICBKRIDF-GFCCVEGCSA-N 304.354 -0.499 0 50 DBAA Cn1cc(CCC(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)cn1 223340540 XTNLHSCSVNHVGD-NEPJUHHUSA-N 310.354 -0.872 0 50 DBAA CCc1noc(COCC(=O)N2C[C@@H]3OCCN(C)[C@@H]3C2)n1 822589146 XFZSCYHKHSFMLN-MNOVXSKESA-N 310.354 -0.310 0 50 DBAA CCN1CCCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 823113234 UAGLPSSWOCLTBJ-LLVKDONJSA-N 310.441 -0.469 0 50 DBAA CNCCNC(=O)[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1 1529172848 QIKCPWFUEBQJAX-CABCVRRESA-N 318.377 -0.152 0 50 DBAA COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CNC[C@@H]1O 1565508914 QDUVBEGWHPPXNA-IUCAKERBSA-N 306.771 -0.040 0 50 DBAA CN(C)C(=O)CN1CCCN(C[C@@H]2CCC(=O)N(C)C2)CC1 1775984327 OKJGZSPEALXORV-CQSZACIVSA-N 310.442 -0.049 0 50 DBAA COc1ccnc(CNC(=O)Cc2c[nH]c(=O)n(C)c2=O)c1 216244198 LZIIEKBSXITFLD-UHFFFAOYSA-N 304.306 -0.664 0 50 DBAA Nc1nc(CCNC(=O)[C@H](c2ccccc2)n2cnnn2)n[nH]1 220133506 TYZLPENDEALLHS-NSHDSACASA-N 313.325 -0.678 0 50 DBAA CN(Cc1n[nH]c2c1CCC2)C(=O)CCn1ccc(=O)[nH]c1=O 223098723 RJYCVCZFUMTJOU-UHFFFAOYSA-N 317.349 -0.203 0 50 DBAA Cc1nc(S(=O)(=O)N2CCO[C@@H]3CCN(C)C[C@@H]32)cn1C 407987512 CWOGQPYLBXWXRA-NWDGAFQWSA-N 314.411 -0.178 0 50 DBAA Cn1ccnc1[C@@H]1N(C(=O)CN2CCNCC2=O)CC1(C)C 662756327 IXKGSNDWZYZMDK-ZDUSSCGKSA-N 305.382 -0.239 0 50 DBAA Cc1nn2ncccc2c1C(=O)N1C[C@H]2[C@@H](C1)C2(CO)CO 1772710379 QESCMGXSCSHOLP-PHIMTYICSA-N 302.334 -0.289 0 50 DBAA Cc1nc(S(=O)(=O)CC(=O)N2C[C@H](C)O[C@@H](C)C2)n[nH]1 1875255199 HFQYAJTUASPGJB-YUMQZZPRSA-N 302.356 -0.477 0 50 DBAA COCCn1cnnc1CCN=c1nc2c(c[nH]1)ncn2C 2100545670 YAWZWHDATPJOOJ-UHFFFAOYSA-N 302.342 -0.322 0 50 DBAA COCCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 1814239 SAGUUEGMSBRFPL-UHFFFAOYSA-N 307.354 -0.320 0 50 DBAA biogenic C[C@H](N[C@@H]1CCO[C@H]1C1CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 333005737 ZCWAZOQUNQITHU-SYEHKZFSSA-N 316.423 -0.165 0 50 DBAA C[C@@]1(C(=O)N2CCN(CC(F)(F)CO)CC2)CCC(=O)NC1 585126948 MAKLXKWRHNIVAE-CYBMUJFWSA-N 319.352 -0.326 0 50 DBAA O=C(O[C@H]1CCOC1)N1CCO[C@H](CN2CCOCC2)C1 952877676 SXQDHSNQTJBEIB-QWHCGFSZSA-N 300.355 -0.055 0 50 DBAA NC(=O)c1ccc(C(=O)NCCN2CCC3(C2)OCCO3)[nH]1 1453781576 JAGUJWVBTXLISB-UHFFFAOYSA-N 308.338 -0.708 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(S(=O)(=O)Cc1ccccc1)C2 1875248929 YKPCKGAQTSYRCP-OLZOCXBDSA-N 310.375 -0.037 0 50 DBAA CC(C)c1ccc(C(=O)N2CC(=O)NC[C@@H]2C(N)=O)c(O)n1 1875331277 BQUIBKNYCGPPLP-SNVBAGLBSA-N 306.322 -0.664 0 50 DBAA Cn1ncc2ncc(C(=O)N[C@H]3CO[C@@H]4[C@@H](O)CO[C@H]34)cc21 1940197876 YXYKYMSKYAUJQY-FTYKPCCVSA-N 304.306 -0.775 0 50 DBAA NC(=O)NCC(=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1 65454273 QRTAHASSBSKXJY-WDEREUQCSA-N 321.333 -0.240 0 50 DBAA NCCn1cc(C(=O)N[C@@H]2CCCN(c3cnccn3)C2)nn1 77285388 DFWTUZBHRMPXAJ-LLVKDONJSA-N 316.369 -0.574 0 50 DBAA O=C([C@H]1CCC[C@@H](O)C1)N1CCN(CCn2cncn2)CC1 223592261 XOCSKUCGFUALDD-UONOGXRCSA-N 307.398 -0.027 0 50 DBAA CNC(=O)[C@@H](CO)NS(=O)(=O)c1cccc2nsnc12 241657623 PXVALEHCEKXOMN-SSDOTTSWSA-N 316.364 -0.924 0 50 DBAA CCC(C)(C)NC(=O)[C@@H](C)N1CCN2C(=O)C(=O)NC[C@H]2C1 246755212 XRXRBDVSTXPAKD-MNOVXSKESA-N 310.398 -0.678 0 50 DBAA C[C@@H](CN1CCOCC1)N(C)C(=O)N1CCS(=O)(=O)CC1 333464062 QBVBLQDUKVHUJZ-LBPRGKRZSA-N 319.427 -0.511 0 50 DBAA COCCN1CC[C@H](CN(C)S(=O)(=O)c2cn[nH]c2)C1 670448725 IOXQNVKFCBGTBC-LLVKDONJSA-N 302.400 -0.002 0 50 DBAA CC[C@@]1(C)NC(=O)N(NC(=O)[C@H]2CCCCN(C)C2=O)C1=O 822583512 PIOSAPJQTZPWHN-YMTOWFKASA-N 310.354 -0.003 0 50 DBAA Cc1nonc1CC(=O)N1CC[C@H](Nc2ncccn2)[C@@H](O)C1 1565515069 JJENOESLRYFNMX-JQWIXIFHSA-N 318.337 -0.216 0 50 DBAA Cc1cccn2c(CC(=O)N[C@H]3CCO[C@H](CO)[C@H]3O)cnc12 1857696484 CJCYFKVXXWMIDJ-GUTXKFCHSA-N 319.361 -0.188 0 50 DBAA COC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 2516166 IDVXGMLTOPUJTE-JQWIXIFHSA-N 324.333 -0.049 0 50 DBAA CCS(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1 20046436 PJTGYXFUSJINQB-UHFFFAOYSA-N 303.428 -0.178 0 50 DBAA CC(=O)NCC(=O)N[C@H](CC(C)C)c1nnc2n1CCNCC2 67955797 SYWUSTKNFHNUTF-GFCCVEGCSA-N 322.413 -0.237 0 50 DBAA CC(=O)N[C@@H](CO)C(=O)N1CCc2c(nc(C)nc2N(C)C)C1 72156224 WNBNFARJLUJBCX-ZDUSSCGKSA-N 321.381 -0.767 0 50 DBAA NC(=O)NCC(=O)N[C@@H](c1ccccc1)c1nnc(N)s1 219268103 WOXZODBBMVKPFC-VIFPVBQESA-N 306.351 -0.006 0 50 DBAA Cc1n[nH]c([C@@H]2CN(CC(=O)NC[C@H]3CCCO3)CCO2)n1 246920986 IYSBAQMSTPONJD-NEPJUHHUSA-N 309.370 -0.218 0 50 DBAA CN1CCN(C(=O)CN2CSCC2=O)C[C@H]1c1nccn1C 276656756 MGEXZTHMEYVTFL-NSHDSACASA-N 323.422 -0.232 0 50 DBAA CC(C)c1nc(CNC(=O)N2CCN3CCNC(=O)[C@H]3C2)no1 534670619 KXXDTYXLKKVYLI-SNVBAGLBSA-N 322.369 -0.481 0 50 DBAA NC(=O)c1cc(C(=O)NCc2nn[nH]n2)nn1-c1ccccc1 604868191 NUTVFCYELGPHPU-UHFFFAOYSA-N 312.293 -0.586 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cnnc(C)c3)C2)C1 685942063 KRSWUMVEBYTJFS-NSHDSACASA-N 317.349 -0.796 0 50 DBAA CN1CCC2(CC1)CCN(C(=O)CC[C@@H]1NC(=O)NC1=O)C2 1506407009 LMHJEKPEZRUADZ-NSHDSACASA-N 308.382 -0.081 0 50 DBAA Cc1nc(N)nc(C)c1CC(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1 71747403 MNYSNBRVHOTQAD-XCCSTKFXSA-N 320.393 -0.192 0 50 DBAA Cn1c(=O)[nH]cc(CC(=O)N2CCC[C@H](c3ncc[nH]3)C2)c1=O 95506790 GIOXZDSLSCZXIV-JTQLQIEISA-N 317.349 -0.255 0 50 DBAA CNS(=O)(=O)[C@H]1CCN(CC(=O)Nc2cc(C)nn2C)C1 156167658 JEQUHIMOYAYMLR-JTQLQIEISA-N 315.399 -0.709 0 50 DBAA Cc1cc(C)nc(CCNC(=O)Cc2c[nH]c(=O)n(C)c2=O)n1 215618157 HHGUQQRZEITXSN-UHFFFAOYSA-N 317.349 -0.618 0 50 DBAA Cn1cc(C(=O)NCCS(=O)(=O)N2CCCC2)ccc1=O 215867666 QZJFAKXDBXBSND-UHFFFAOYSA-N 313.379 -0.459 0 50 DBAA O=C(O)[C@H]1[C@@H]2C(=O)N([C@@H]3CN4CCC3CC4)C[C@@]23C=C[C@H]1O3 227127280 RLJSXOYOJXBROB-ZPFNRVMVSA-N 304.346 -0.053 0 50 DBAA CSCCN1CCN(C(=O)CN2C(=O)CNC2=O)CC1 584903249 NSULUBNVFKUBEF-UHFFFAOYSA-N 300.384 -0.955 0 50 DBAA COc1ccc2c(c1)=NC(=C(O)N(C)[C@@H]1CCS(=O)(=O)C1)C=2 2083176115 DTCMRCBFVPGMHE-LLVKDONJSA-N 322.386 -0.045 0 50 DBAA CCC[C@H]1CN(Cc2nc(COC)no2)C[C@@H]1NC(=O)CO 91636488 LZYNIINREBPLIZ-QWRGUYRKSA-N 312.370 -0.075 0 50 DBAA CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H](C(=O)O)C1 162190538 JLTYFDZGRRLPDJ-ZJUUUORDSA-N 304.368 -0.266 0 50 DBAA C[C@]12CCC(=O)N1[C@H](C(=O)N1CCO[C@@H](C(=O)O)C1)CS2 221695250 IOSXTHYGGWUPJW-RWEMILLDSA-N 314.363 -0.248 0 50 DBAA N[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 229270221 BZWDWQGNHLPKCG-LLVKDONJSA-N 315.307 -0.229 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NCc2ccc(C(=O)O)o2)C1 299793410 GMLXZKKDNBGHTQ-SECBINFHSA-N 309.322 -0.209 0 50 DBAA CO[C@H]1C[C@@H](C(=O)N2CCN(Cc3noc(C)n3)CC2)N(C)C1 408035628 NDKJZGYIQZFQIG-STQMWFEESA-N 323.397 -0.259 0 50 DBAA CCCn1nccc1S(=O)(=O)NC[C@@]1(O)CCCNC1 426602415 IPHGRIRODZPFPG-GFCCVEGCSA-N 302.400 -0.314 0 50 DBAA Cc1nccnc1CCNC(=O)CN1CCCC[C@H](O)C1=O 644493614 UXBABGLMWMRJJF-ZDUSSCGKSA-N 306.366 -0.183 0 50 DBAA CC[C@]1(C)NC(=O)N(NC(=O)[C@H]2CCCCN(C)C2=O)C1=O 822583510 PIOSAPJQTZPWHN-OTYXRUKQSA-N 310.354 -0.003 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cc(C)n(C)n3)C2)C1 888098571 OKCISFRQAMIURG-SNVBAGLBSA-N 319.365 -0.853 0 50 DBAA NS(=O)(=O)N1CCCN(C(=O)c2ccc3n[nH]cc3c2)CC1 1875261635 CWPVAGGKZJOSFT-UHFFFAOYSA-N 323.378 -0.086 0 50 DBAA COCCn1cnnc1CCNC(=O)c1cccc2ncnn12 2100544994 NMISENDABLPBAC-UHFFFAOYSA-N 315.337 -0.060 0 50 DBAA CCS(=O)(=O)c1nnnn1-c1ccccc1S(C)(=O)=O 2124164 VDDMZRUCSHJUEH-UHFFFAOYSA-N 316.364 -0.141 0 50 DBAA CN1CCN(C[C@H](O)CN2C(=O)c3ccccc3C2=O)CC1 28293233 VZEARVKUMLRUCJ-LBPRGKRZSA-N 303.362 -0.109 0 50 DBAA C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21 72123088 WARIDGHHZMLANX-GITKWUPZSA-N 315.717 -0.937 0 50 DBAA Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1n[nH]c(N)n1)C2 72147508 PQHNNUMSSPJRSV-UHFFFAOYSA-N 303.326 -0.704 0 50 DBAA COCCc1nc(CNC(=O)[C@@H]2CC3(CCNCC3)CN2)no1 72156766 RIGGGIYZXHVRCS-NSHDSACASA-N 323.397 -0.394 0 50 DBAA CN(CCNC(=O)c1n[nH]c2c1CCCC2)S(C)(=O)=O 96138995 HPHBYPAYQSSMLK-UHFFFAOYSA-N 300.384 -0.090 0 50 DBAA Cc1noc(C)c1CN1CCN(C(=O)[C@@H]2CNCCO2)CC1 237606359 CKZXABFFHIUQIS-AWEZNQCLSA-N 308.382 -0.076 0 50 DBAA CN(CC(=O)O)[C@H]1CN(C(=O)Cc2ccccc2F)C[C@H]1O 242273667 YEWPHPYTPJMADX-QWHCGFSZSA-N 310.325 -0.044 0 50 DBAA CNC(=O)NCC(=O)N1CCN(c2cc(OC)ccn2)CC1 270416849 CBCQWUGIOOSVLK-UHFFFAOYSA-N 307.354 -0.332 0 50 DBAA Cc1c(CNC(=O)N2CCO[C@@H](C(=O)N(C)C)C2)cnn1C 426434862 PMFZYZTZHWUBML-GFCCVEGCSA-N 309.370 -0.273 0 50 DBAA Cc1cnc(CNC(=O)c2cc3n(n2)CCN(C)C3=O)cn1 1857671983 BCKNTXZRJKQSJW-UHFFFAOYSA-N 300.322 -0.003 0 50 DBAA COCCn1nnc([C@@H]2CN(CCCn3ccnc3)CCO2)n1 1857737868 HJHKNEOXVWACBC-ZDUSSCGKSA-N 321.385 -0.020 0 50 DBAA CO[C@]1(CN)C[C@H](C(=O)N2CCCn3nc(CO)cc3C2)C1 2325778850 SREMAYCCLRMGJD-WGRBQBNCSA-N 308.382 -0.138 0 50 DBAA Cc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)cc1C 14540722 HIDHPRWUNHOGCI-KKUMJFAQSA-N 317.389 -0.147 0 50 DBAA CC(=O)NCCC(=O)NC[C@H]1CCN(c2cnn(C)c(=O)c2)C1 77300267 CBEQSYWLMRKSTM-GFCCVEGCSA-N 321.381 -0.751 0 50 DBAA O=C(CCc1cc2n(n1)CCCN(C(CO)CO)C2)NC1CC1 91974364 ADYRNXQIKVAHCU-UHFFFAOYSA-N 322.409 -0.347 0 50 DBAA CC[C@]1(C(=O)O)CCCN(C(=O)c2cn(C)c(=O)[nH]c2=O)C1 216982571 QLKGHJCDZTUTIH-AWEZNQCLSA-N 309.322 -0.209 0 50 DBAA CCN(C1CCN(C(=O)[C@H]2C[C@H]2C(=O)O)CC1)S(C)(=O)=O 262381291 INLOYOCUNYXOHY-WDEREUQCSA-N 318.395 -0.020 0 50 DBAA COCCN1CCN(C(=O)c2cnn3cccnc23)CC1=O 271119131 GUVKBQWENLRJDF-UHFFFAOYSA-N 303.322 -0.340 0 50 DBAA CCNC(=O)N1CC[C@@H](NC(=O)COCc2ccnn2C)C1 285380877 UMFVYUMRIFVNJD-LLVKDONJSA-N 309.370 -0.143 0 50 DBAA CN(C)[C@@H]1CCN(CC(=O)NCCc2cnc(O)nc2O)C1 299769486 PYHHZAMRVUAVLT-LLVKDONJSA-N 309.370 -0.818 0 50 DBAA C[C@H](NC(=O)N1CCN(Cc2nccn2C)CC1)C(=O)N(C)C 358299128 JSOVPDWCFKTFGG-LBPRGKRZSA-N 322.413 -0.276 0 50 DBAA O=C(NS(=O)(=O)CCc1ccccc1)[C@]12CNC[C@H]1COC2 901023564 LXTNUJCNQIXURI-ZFWWWQNUSA-N 324.402 -0.089 0 50 DBAA COC(=O)/C=C/CNC(=O)[C@H]1C[C@H](O)CN1c1ccncn1 1875272970 NCXTXIJIRGAMBU-ZROCKMJXSA-N 306.322 -0.738 0 50 DBAA NC(=O)c1ncn(C2CCN(C[C@@H]3CCC(=O)NC3)CC2)c1N 2325869585 VAXNRADJIDZOJY-SNVBAGLBSA-N 320.397 -0.273 0 50 DBAA COC(=O)c1nnn(-c2nc(N(C)C)nc(N(C)C)n2)c1C 1446068 QYKIELVGYMIYDR-UHFFFAOYSA-N 306.330 -0.321 0 50 DBAA Cc1nc2c(c(=O)[nH]1)CCN(C(=O)Cc1nonc1C)CC2 19558998 GDSZDFJNHURSEZ-UHFFFAOYSA-N 303.322 -0.060 0 50 DBAA CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O 71773591 GSBMVIVQPLOJGL-QWRGUYRKSA-N 311.338 -0.811 0 50 DBAA O=C(C[C@@H]1COCCN1)NCc1nnnn1-c1ccccc1 72130829 GXNAZWWFCHZGSD-LLVKDONJSA-N 302.338 -0.343 0 50 DBAA Nc1nc(CNC(=O)[C@@]23CNC[C@@H]2CN(C2CCCC2)C3)n[nH]1 96139570 ZUPYAUMHURCYQE-MEBBXXQBSA-N 319.413 -0.533 0 50 DBAA CCOC1CC(O)(CNC(=O)Cn2c(C)cc(O)cc2=O)C1 277680038 KKBPWOTWFYOHSI-UHFFFAOYSA-N 310.350 -0.091 0 50 DBAA Cn1cc(O[C@@H]2CN(c3ncnc4c3cnn4C)C[C@H]2O)cn1 624422562 ZELWJZCBRJCODM-VXGBXAGGSA-N 315.337 -0.275 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cnc(OC)nc1)C2 952851533 MLCUXRPFUSHMOF-ABAIWWIYSA-N 320.349 -0.290 0 50 DBAA CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)C23CC(C(=O)O)(C2)C3)O1 1598116248 ALSFBCNVPBAYQP-FUJWFWLKSA-N 310.350 -0.007 0 50 DBAA O[C@H]1CN(c2ncnc3c2CCNC3)C[C@@H]1N1CCOCC1 67649182 KDEORYZOSKUSJZ-KBPBESRZSA-N 305.382 -0.996 0 50 DBAA Cc1nc(CNC(=O)C[C@@H]2C(=O)NCCN2CCC(C)C)n[nH]1 72172819 IGPNFUFCSILWOE-GFCCVEGCSA-N 322.413 -0.034 0 50 DBAA CN(C)C(=O)N1C[C@@H]2CN(Cc3ncc[nH]3)C[C@]2(C(=O)O)C1 91562923 GHGNFLYNEKIGGK-HZMBPMFUSA-N 307.354 -0.090 0 50 DBAA CC1(C)CC[C@@H](CN2CCN(CCS(N)(=O)=O)CC2)O1 184659857 WXQOYHFILKSASA-LBPRGKRZSA-N 305.444 -0.150 0 50 DBAA O=C(Cc1cc(=O)[nH][nH]c1=O)N1CCC[C@@H](c2ccn[nH]2)C1 215801998 CRHRNMZJYVNUTQ-SECBINFHSA-N 303.322 -0.265 0 50 DBAA CN1CC[C@H]2OCCN(C(=O)c3cnc4[nH]c(=O)[nH]c4c3)[C@@H]2C1 289976232 UUEORJFKTYBFMA-VXGBXAGGSA-N 317.349 -0.204 0 50 DBAA CCn1ncc(S(=O)(=O)NC[C@]2(O)CCCNC2)c1C 534657425 AIQZTYMRMNYIMW-LBPRGKRZSA-N 302.400 -0.396 0 50 DBAA C[C@@H]1COCCN1CCNC(=O)c1c[nH]nc1[C@H]1CCNC1 662446298 VMPNKBGAVWGPJJ-NEPJUHHUSA-N 307.398 -0.063 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CN1CCCNC1=O)C2 952848087 FYIURQXWWWMEDY-ABAIWWIYSA-N 324.381 -0.987 0 50 DBAA COC(=O)c1cc(S(=O)(=O)N2CCN(C)[C@@H](CO)C2)c[nH]1 952883995 QQIHFOPYZUKPBH-SECBINFHSA-N 317.367 -0.902 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)Cc1[nH]cnc1C)C2 952888216 NLFWJVYTHYPKAA-ABAIWWIYSA-N 306.366 -0.128 0 50 DBAA C[C@]1(CO)C[C@@H](O)CN1C(=O)c1cccc(OCC(N)=O)c1 1363101801 OKAKXOVBRMHRHX-IAQYHMDHSA-N 308.334 -0.492 0 50 DBAA O=C(O)CO[C@H]1COCC[C@@H]1NC(=O)c1cccn2cnnc12 1565505840 PTNLEZHMULVVKR-QWRGUYRKSA-N 320.305 -0.282 0 50 DBAA CN1N=C(C(=O)N2C[C@@H](C(=O)O)C3(CCOCC3)C2)CCC1=O 1857692286 XROHVEUEQZLOCD-JTQLQIEISA-N 323.349 -0.066 0 50 DBAA COCC(=O)N1CC(C)(NC(=O)c2cc3cccnn3n2)C1 2325808676 UGUSYQIEKDKCPK-UHFFFAOYSA-N 303.322 -0.294 0 50 DBAA CC(=O)N[C@H]1[C@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 5227707 OIXDAEIOQFFRMF-OJVARPOJSA-N 309.318 -0.317 0 50 DBAA in-vitro O=C1NCC2(CCN(C(=O)[C@@H]3NCCc4[nH]cnc43)CC2)O1 72448282 JPUXDIHPJORGRB-LLVKDONJSA-N 305.338 -0.303 0 50 DBAA CN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2cc(=O)[nH]c(O)n2)C1 91873095 PQZXRUBZJNZNSM-ZJUUUORDSA-N 310.354 -0.892 0 50 DBAA CS(=O)(=O)NC[C@@H]1CCCCN1C[C@@H](O)Cn1cccn1 229507933 DSKMVBAQLNDVJO-QWHCGFSZSA-N 316.427 -0.352 0 50 DBAA Cc1cc2c(N3CCO[C@@H](CN(C)CC(N)=O)C3)nccn2n1 374536111 IDEBHLBOKYVXNA-LBPRGKRZSA-N 318.381 -0.340 0 50 DBAA CN(C)c1ncc(CN2C[C@@H](O)[C@H](Oc3cnn(C)c3)C2)n1C 628376293 ODRBQASAWMCGOW-ZIAGYGMSSA-N 320.397 -0.156 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1S(=O)(=O)c1cn(C)cn1 643705721 ZLGIZMWBJTUKBE-LBPRGKRZSA-N 316.383 -0.664 0 50 DBAA CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCc4nocc4C2)[C@@H]3C1=O 670461267 XDISNYMZLGKDCX-JFILPPLUSA-N 315.329 -0.029 0 50 DBAA CN(C)S(=O)(=O)NC[C@H](c1ccccn1)N1CCOCC1 823724806 ZLMPVOIRLOZRJA-CYBMUJFWSA-N 314.411 -0.149 0 50 DBAA NC(=O)[C@H]1CCCN(CCCNS(=O)(=O)c2cn[nH]c2)C1 826829047 LRAVCXKCSWUHQF-JTQLQIEISA-N 315.399 -0.725 0 50 DBAA Cc1cc(NC(=O)CN2CCN(c3n[nH]c(C)n3)CC2)n(C)n1 828044633 CAOGHWOPWSAXKQ-UHFFFAOYSA-N 318.385 -0.084 0 50 DBAA Cc1n[nH]c(C)c1CN1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529152575 MOQGANWFAZEXFV-AAEUAGOBSA-N 316.427 -0.289 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CCn3nnnc3C)C[C@@H]2O)on1 1875245710 NEHFMMRCBSMGHK-YPMHNXCESA-N 320.353 -0.270 0 50 DBAA CCn1c(C)ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1=O 1940197044 OJLRVKYNPLCEAN-FDYHWXHSSA-N 308.334 -0.566 0 50 DBAA CCNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)OC)nn2)CN1 67872727 DDAWOQPMJLPEEF-MNOVXSKESA-N 310.358 -0.485 0 50 DBAA CN(C)CCCn1ccnc1C1CCN(C(=O)[C@@H](N)CO)CC1 95354192 LSEPOVSAJAJCSB-AWEZNQCLSA-N 323.441 -0.140 0 50 DBAA CCN1CC[C@@H]2[C@@H](C1)OCCN2C(=O)[C@H](C)S(C)(=O)=O 253416400 REKONRYUGMSTPP-QJPTWQEYSA-N 304.412 -0.259 0 50 DBAA C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CCc2[nH]ncc2C1 265408301 CZCWHINPHBSSKK-MNOVXSKESA-N 305.382 -0.120 0 50 DBAA Cn1nccc1C(=O)NCC1CCN(S(C)(=O)=O)CC1 407982709 IWNTVXBITLHCFT-UHFFFAOYSA-N 300.384 -0.179 0 50 DBAA O=C(CN1CCN(c2ccnc(CO)c2)CC1)N1CCOCC1 858322034 LESIOZWGLHGKRG-UHFFFAOYSA-N 320.393 -0.445 0 50 DBAA O=C1CC[C@@H](NC(=O)C2CCN(c3ncccn3)CC2)C(=O)N1 1177130186 SLKFRLIJCJCCJV-LLVKDONJSA-N 317.349 -0.386 0 50 DBAA NC(=O)NC(=O)c1cccc(NC(=O)[C@@H]2CCOC(=O)N2)c1 1363010303 HXKWGNDKYZASLE-VIFPVBQESA-N 306.278 -0.068 0 50 DBAA COc1ccc2c(c1)=NC(=C(O)N(C)[C@H]1CCS(=O)(=O)C1)C=2 2083176116 DTCMRCBFVPGMHE-NSHDSACASA-N 322.386 -0.045 0 50 DBAA O=C(O)[C@@H]1CN(c2nccc(N3CCC(O)CC3)n2)CC[C@@H]1O 2100473747 YDPZWKDYKDIPAY-NEPJUHHUSA-N 322.365 -0.291 0 50 DBAA NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1 62214 LMGBQZAHMHWJQO-UHFFFAOYSA-N 311.319 -0.579 0 50 DBAA COC(=O)C1(C(=O)OC)[C@H](C)[C@@H](C)C1(C(=O)OC)C(=O)OC 22015343 SNSUVLVXDKXNPF-HTQZYQBOSA-N 316.306 -0.063 0 50 DBAA O=C1[C@@H]2CC[C@@H](CN(C(CO)CO)C2)N1Cc1cscn1 253615656 OAHBZEZZZJXUFV-PWSUYJOCSA-N 311.407 -0.081 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)N[C@H](C(N)=O)C(C)C)cc1 264553272 SBQOCIWKANVUIR-NSHDSACASA-N 313.379 -0.166 0 50 DBAA C[C@H]1CN(C(=O)c2cccc(=O)n2C)CCN1S(C)(=O)=O 408119417 IIMHPTSMDNPGSX-JTQLQIEISA-N 313.379 -0.509 0 50 DBAA CN(CC(=O)Nc1ccc(O)c(C(=O)O)c1)S(C)(=O)=O 585138164 SJMDECYEZGWQHU-UHFFFAOYSA-N 302.308 -0.080 0 50 DBAA CN1C(=O)[C@@H]2CCC[C@H]1CN(C(=O)CNS(C)(=O)=O)C2 670433720 ZNKGDEXRTVASKF-ZJUUUORDSA-N 303.384 -0.995 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3c(C)cnn3C)C2)C1 685942899 SPPLGINWDZGIGN-JTQLQIEISA-N 319.365 -0.853 0 50 DBAA CCn1nc(C)c(CN2Cc3nnc(O)n3C[C@H]2C(=O)O)n1 818629317 ZEUFPVDPKWXXHF-VIFPVBQESA-N 307.314 -0.627 0 50 DBAA CS(=O)(=O)CCNS(=O)(=O)c1ccccc1C(=O)O 828561234 FRQYRRMSSLLUHJ-UHFFFAOYSA-N 307.349 -0.292 0 50 DBAA Cc1nonc1CC(=O)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704304202 PJBHQYKCVQHJTH-ZWNOBZJWSA-N 303.322 -0.227 0 50 DBAA Cn1nnnc1[C@H]1CN(C(=O)c2cccn3cnnc23)CCO1 2356143817 XLBWTYBBZIOMGI-SNVBAGLBSA-N 314.309 -0.534 0 50 DBAA COCCNC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(C)c1=O 8610922 PHGHPIUPUQQMLO-UHFFFAOYSA-N 318.333 -0.384 0 50 DBAA CS(=O)(=O)NCC(=O)N1CCC2(CC1)OCCC[C@@H]2O 91754718 XJLJZBSVEYIJAK-JTQLQIEISA-N 306.384 -0.932 0 50 DBAA O=C(C[C@@H]1NC(=O)NC1=O)NCc1noc(-c2ccccc2)n1 215160442 PFNPXGHAUPPYPT-VIFPVBQESA-N 315.289 -0.049 0 50 DBAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC[C@@H]1CC(=O)N(C(C)C)C1 219478265 ZGXFBJFHNQIJLY-JTQLQIEISA-N 322.365 -0.713 0 50 DBAA C[C@@H]1CN(C(=O)CN2C(=O)[C@@H]3CSCN3C2=O)C[C@@H](C)O1 253400432 IBMLBFZCTQJMOV-BBBLOLIVSA-N 313.379 -0.041 0 50 DBAA O[C@@H](CN1CCOCC1)CN1CCCC[C@H]1Cn1cncn1 257365373 SAIMFCWYVJJTAB-GJZGRUSLSA-N 309.414 -0.174 0 50 DBAA Cc1nonc1CC(=O)N1CC[C@@H]2OCc3cnnn3[C@H]2C1 299760356 JLAZOTBOUPHBSQ-RYUDHWBXSA-N 304.310 -0.116 0 50 DBAA CN(C(=O)N1CCN(CCS(N)(=O)=O)CC1)C1CCCC1 407976755 PFLLEVBDYTWPNJ-UHFFFAOYSA-N 318.443 -0.113 0 50 DBAA O=C(Cn1nccc1[C@@H]1CCCNC1)NCCN1CCOCC1 426623126 WLTRMGRQUFBKEE-CQSZACIVSA-N 321.425 -0.202 0 50 DBAA C[C@H](NC(=O)CN1C(=O)NC(C)(C)C1=O)c1nnc(N)s1 584903466 QTWNLMMUSZFHFF-YFKPBYRVSA-N 312.355 -0.372 0 50 DBAA CN1CCS(=O)(=O)C[C@H]1CC(=O)N=c1cc[nH]cc1F 886088172 LSJNVBHXTXBXTP-SECBINFHSA-N 301.343 -0.300 0 50 DBAA Cc1cc(C)c2nonc2c1S(=O)(=O)N[C@H]1CNC[C@@H]1O 1565528590 FQQFVPIKUPQQQP-IUCAKERBSA-N 312.351 -0.549 0 50 DBAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)NCCCn1ccnc1 2356158729 XIDCDSJKQHBZPV-XZBVAUNFSA-N 322.409 -0.787 0 50 DBAA CS(=O)(=O)N1CC[C@]2(O)CCN(c3ncccn3)C[C@@H]2C1 95496469 YBFUVXQTUBADEL-DGCLKSJQSA-N 312.395 -0.301 0 50 DBAA COC[C@@H]1[C@@H](NC(=O)CCNS(C)(=O)=O)[C@@H]2CCO[C@@H]21 220056720 OZGLYROBZZDWDC-QCMRWSPLSA-N 306.384 -0.908 0 50 DBAA N[C@@]1(C(=O)O)CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 229270211 BZWDWQGNHLPKCG-NSHDSACASA-N 315.307 -0.229 0 50 DBAA CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N2CC(=O)N(CC3CC3)C2)O1 329355261 VSTMLJVDHNYHQR-NEPJUHHUSA-N 309.366 -0.340 0 50 DBAA C[C@H]1CC[C@@H](NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1 444318833 OMWCQDFFYWNKMA-VHSXEESVSA-N 319.365 -0.262 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)C3CC(F)(F)C3)C2)C1 685941331 CKRFBPUKYPRLTC-QMMMGPOBSA-N 315.320 -0.163 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)CC(C)(C)OC)C2)C1 888098705 TWAJIEBOIJVNIF-SNVBAGLBSA-N 311.382 -0.393 0 50 DBAA COc1cc(NC(=O)CN[C@H](C(N)=O)[C@@H](C)O)cc(OC)c1 65404386 QNHPXGANJBGDLT-OQPBUACISA-N 311.338 -0.533 0 50 DBAA Cn1ncc(N2CCN(C(=O)Cc3cnccn3)CC2)cc1=O 219689721 YHNCIPCISSHOLP-UHFFFAOYSA-N 314.349 -0.538 0 50 DBAA CC(=O)N1CSC[C@H]1C(=O)Nc1ccn([C@@H]2CCNC2)n1 328627533 MVSRXOWSFZJBCA-MNOVXSKESA-N 309.395 0.277 0 50 DBAA Cc1nc2n(n1)C[C@@H](NC(=O)CNC(=O)c1cccnc1)CC2 332956017 JNHYXFBSBPSZBG-LBPRGKRZSA-N 314.349 -0.157 0 50 DBAA CCN(CC(=O)O)C1CC(NC(=O)c2ccc(C(N)=O)nc2)C1 435748653 PBVJROISULGPAJ-UHFFFAOYSA-N 320.349 -0.152 0 50 DBAA CN1CCO[C@H](C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)C1=O 585121928 GKBIKWXNGZEHEJ-STQMWFEESA-N 323.393 -0.392 0 50 DBAA COC[C@]1(C(N)=O)CCCN1Cc1nnnn1CC(F)(F)F 643823533 UKOUCEHTLPFKIO-JTQLQIEISA-N 322.291 -0.298 0 50 DBAA COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)Cn1ccccc1=O 1472085792 WXAOZSLHBPGFCM-LLVKDONJSA-N 304.306 -0.528 0 50 DBAA N=c1[nH]nc(N2CCN(c3ncccc3C(N)=O)CC2)s1 1857668441 MKBUZDWMGTUGOY-UHFFFAOYSA-N 305.367 -0.229 0 50 DBAA Cc1cnnc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c1C 1857735247 AFQAKGACIHQJQX-NWDGAFQWSA-N 314.411 -0.218 0 50 DBAA CSCC(=O)NCC1(NC(=O)[C@@H]2CSCC(=O)N2)CC1 1875346116 TVJJSBLICOYDIC-QMMMGPOBSA-N 317.436 -0.654 0 50 DBAA CN1CC[C@@H](O)[C@H](C(=O)NCc2cccc(-c3nn[nH]n3)c2)C1 2356157520 JMCRPQWCUDZNEY-CHWSQXEVSA-N 316.365 -0.205 0 50 DBAA O=C(c1cn2c(n1)CCNCC2)N1CCC[C@]12CCCNC2=O 2356165398 GVBPYBVSPNJHLF-INIZCTEOSA-N 317.393 -0.086 0 50 DBAA OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O 3860865 OJYGBLRPYBAHRT-IPQSZEQASA-N 309.529 -0.463 0 50 DBAA world CN(CCN1CCOCC1)c1nc2c(c(=O)[nH]1)CCNCC2 65493085 LLQLCGQPRWKUQT-UHFFFAOYSA-N 307.398 -0.774 0 50 DBAA COc1cccc2c1OCCCN(C(=O)[C@H]1CNCC(=O)N1)C2 71712232 DJQWVPCIPIJTOX-GFCCVEGCSA-N 319.361 -0.106 0 50 DBAA CN1C[C@]2(CCN(C(=O)c3c[nH]nc3-n3cnnn3)C2)OC1=O 72167145 UJMZGIIMORDGRW-LBPRGKRZSA-N 318.297 -0.948 0 50 DBAA CC(C)Oc1cc(N2C[C@H]3CNC[C@@]3(C(=O)O)C2)nc(N)n1 91848350 WMTDOSGNRZLETJ-YMTOWFKASA-N 307.354 -0.044 0 50 DBAA C[C@@H](CNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)CC(=O)O 157930279 OBNFFSGGUPJPAC-NXEZZACHSA-N 306.384 -0.115 0 50 DBAA Cc1ncc(C(=O)N2CCN(CC3CC3)[C@H](CCO)C2)c(=O)[nH]1 219682133 WJSUKQFFJRMWIZ-CYBMUJFWSA-N 320.393 -0.003 0 50 DBAA Cc1nc(O)cc(CCNC(=O)CN2CCCN(C)CC2)n1 222432163 YWFAKPQSHSETGX-UHFFFAOYSA-N 307.398 -0.213 0 50 DBAA Cc1ccc(OCCN)c(C(=O)NC[C@@H]2CN(C)C(=O)CO2)c1 426423771 UALDIJRZNTVAAV-GFCCVEGCSA-N 321.377 -0.080 0 50 DBAA COCCn1cnnc1CCNC(=O)[C@H](C)N1CCN(C)CC1 426623179 GGYHLQAHDHIVCM-ZDUSSCGKSA-N 324.429 -0.781 0 50 DBAA CCN1CN(C(=O)c2cn([C@@H]3COC[C@H]3OC)nn2)CC1=O 583468208 LQZAAXUSLKBOQL-GHMZBOCLSA-N 309.326 -0.874 0 50 DBAA NC(=O)c1coc(CNC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)c1 659401335 JFHXEHZQFVLUQM-YMTOWFKASA-N 323.305 -0.379 0 50 DBAA COc1cc2c(nn1)CCN(C(=O)CN1CCOCC1=O)C2 952886872 DBMBGINKFSNRAQ-UHFFFAOYSA-N 306.322 -0.771 0 50 DBAA Cc1nc(CCNC(=O)Cn2[nH]nnc2=N)nc2c1CCCC2 952977172 ABHIVWDMMYXRDD-UHFFFAOYSA-N 316.369 -0.578 0 50 DBAA CC(=O)NCCNC(=O)[C@H]1OCC(=O)N[C@@H]1c1ccccc1 1529155573 ULRMYMZSUABEMV-KGLIPLIRSA-N 305.334 -0.505 0 50 DBAA CN1CCC(O)(C(=O)N2C[C@@H](O)[C@H](Cc3cnccn3)C2)CC1 1704338020 KJWLSKQNXKRTPM-TZMCWYRMSA-N 320.393 -0.705 0 50 DBAA c1cnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 170718 GVPUMZGMNCTRSF-UHFFFAOYSA-N 317.353 -0.270 0 50 DBAA C[C@H](O)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O 39945454 BCQCTWKKNHXURW-CABZTGNLSA-N 310.306 -0.137 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)NCCN(C)C)ccc1OC 71375937 LETLRAHKDTZFTC-UHFFFAOYSA-N 315.395 -0.105 0 50 DBAA CCN(CCO)C[C@@H]1CN(C(=O)c2ncccc2O)C[C@@H]1CO 91445094 HBFSWLXVSVTGHT-CHWSQXEVSA-N 323.393 -0.218 0 50 DBAA NC(=O)C[C@H]1CCCCN1C(=O)CN1CCCS1(=O)=O 408039262 UGQGRWXFUZCFOP-SNVBAGLBSA-N 303.384 -0.722 0 50 DBAA NC(=O)Cc1nc(CN2CCc3ccccc3C2)n(CCO)n1 670456622 BXQWULRQJJKUIR-UHFFFAOYSA-N 315.377 -0.144 0 50 DBAA CN(C)S(=O)(=O)N1CCCN(CCO[C@@H]2CCOC2)CC1 930519784 BBQPRXOEJGWZOE-CYBMUJFWSA-N 321.443 -0.394 0 50 DBAA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1cnco1 1565531100 YOSXTUDRVDQEMJ-NORCUCSASA-N 301.324 -0.891 0 50 DBAA Cc1nn(C)cc1S(=O)(=O)N[C@H]1C[C@H]2CO[C@@H](C)CN2C1 1857732303 KWDRHNMAYZYWPO-DLOVCJGASA-N 314.411 -0.132 0 50 DBAA Cn1ccc(-n2cnc(C(=O)OCc3nc(=O)n(C)[nH]3)c2)n1 2325862917 NOTXVMGAZUHWNA-UHFFFAOYSA-N 303.282 -0.615 0 50 DBAA Cn1cc(Cl)c(C(=O)N2CCO[C@@H](c3nnn(C)n3)C2)n1 2356146368 CNSWBGOTGCJDNC-MRVPVSSYSA-N 311.733 -0.189 0 50 DBAA O=C(c1ccc(CO)o1)N1CCN(Cc2ncc[nH]2)C[C@H](O)C1 97172882 WZGFZEDOZZWUGR-NSHDSACASA-N 320.349 -0.186 0 50 DBAA CNS(=O)(=O)[C@@H]1CCN(CC(=O)N(C)Cc2ccco2)C1 155882110 QZCMMRYRCWOELG-GFCCVEGCSA-N 315.395 -0.139 0 50 DBAA Cn1cc([C@H](NC(=O)CN2CCOC2=O)C2CC(O)C2)cn1 222445100 DUZVAKNKKJMYHV-QEIKUCIBSA-N 308.338 -0.200 0 50 DBAA O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 262487814 LMVGEKIHUFXNBN-PWSUYJOCSA-N 322.317 -0.060 0 50 DBAA C[C@H](C(=O)Nc1ccn(CCN(C)C)n1)N1CCN(C)CC1 330715851 TVZHIZJMMSCXFS-CYBMUJFWSA-N 308.430 0.019 0 50 DBAA O=C1CNC(=O)N1CCN1CCN(c2ccc(F)cn2)CC1 332185429 ZZYBFYQXJDGZDV-UHFFFAOYSA-N 307.329 -0.106 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)cn1C 332607699 CLKHPOPDEVYSTH-IUCAKERBSA-N 319.358 -0.522 0 50 DBAA C[C@@H]1CCNCC[C@@H]1N[C@H]1CC(=O)N(CCN2CCOCC2)C1 333757260 AABUMKWWLFLUHI-PMPSAXMXSA-N 324.469 -0.103 0 50 DBAA CN1C[C@@H](NC(=O)c2nc[nH]n2)c2sccc2S1(=O)=O 534655063 SHJVAYAWDCCRCF-ZCFIWIBFSA-N 313.364 -0.029 0 50 DBAA CCN1CCN(C(=O)CC2CCN(c3nnnn3C)CC2)CC1 595539989 YYCXLGJAKYRDAJ-UHFFFAOYSA-N 321.429 -0.019 0 50 DBAA CNC(=O)[C@H](O)CN=c1cc[nH]c(C(=O)N2CCCCC2)c1 893480080 YDXYMHMOOPLSMW-CYBMUJFWSA-N 306.366 -0.352 0 50 DBAA CC(C)C(=O)N[C@@H]1CCCCN(Cc2nn(C)c(=O)n2C)C1=O 952849909 HSNYNEDKEJIERR-LLVKDONJSA-N 323.397 -0.228 0 50 DBAA Cc1c(CN2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cnn1C 1529102002 TXYWCCHFIOZPNB-STQMWFEESA-N 316.427 -0.587 0 50 DBAA CCc1nc(N)sc1C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1OC 1565508933 YJCQBFBRZVITPN-YUMQZZPRSA-N 319.408 -0.171 0 50 DBAA COCC(=O)N1CC[C@@]2(O)CCN(Cc3nonc3C)C[C@H]2C1 1565515868 CJLVBPXLNFCOKJ-WFASDCNBSA-N 324.381 -0.190 0 50 DBAA CNC(=O)c1noc(CN2C[C@@H](O)[C@H](Cc3cnccn3)C2)n1 1704299575 REIOWEJXKUGTMZ-MWLCHTKSSA-N 318.337 -0.745 0 50 DBAA CN1CC(N2C[C@H](C(=O)N3CCc4nc[nH]c4C3)CC2=O)C1 1775957905 RXGOIDVGZQNPNR-SNVBAGLBSA-N 303.366 -0.543 0 50 DBAA N[C@H]1C[C@H](C(=O)NCCNC(=O)c2ccc(F)cc2)C[C@@H]1O 1857730215 MYWUTRRLJBJVRN-DRZSPHRISA-N 309.341 -0.230 0 50 DBAA COC(=O)/C=C/CNC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 1875273467 ZTRHWVCJWRJIGY-HCVFJLOESA-N 320.349 -0.215 0 50 DBAA CCN(CC)c1ccc(C(=O)N2CC[C@@](O)(C(N)=O)C2)cn1 585082042 UXKFQBOQRUKMCM-HNNXBMFYSA-N 306.366 -0.010 0 50 DBAA C[C@@H]1COCCN1CCNC(=O)c1c[nH]nc1[C@@H]1CCNC1 662446307 VMPNKBGAVWGPJJ-VXGBXAGGSA-N 307.398 -0.063 0 50 DBAA O=C(NCCS(=O)(=O)N1CCCC1)c1cnc2n1CCC2 888860244 FGTQUHWMHVVOEW-UHFFFAOYSA-N 312.395 -0.015 0 50 DBAA CCCN1C[C@H](C(=O)NCc2cc(=O)c(O)cn2C)CC1=O 898301153 UYJIXGCILFVXNZ-SNVBAGLBSA-N 307.350 -0.034 0 50 DBAA Cn1cc(N2CCN(C[C@H]3CCCS3(=O)=O)CC2=O)cn1 929801639 VKTRFEOGKSJDLA-GFCCVEGCSA-N 312.395 -0.354 0 50 DBAA Cc1nocc1S(=O)(=O)NCCN1CCCS1(=O)=O 1474892341 WTYTUHJBAOQGGQ-UHFFFAOYSA-N 309.369 -0.703 0 50 DBAA Cc1cc(C[C@@H]2CN(CC(=O)Nc3ccn(C)n3)C[C@H]2O)n[nH]1 1704342038 CSAXRFGAXGJUDU-DGCLKSJQSA-N 318.381 -0.074 0 50 DBAA CCCO[C@H]1C[C@@H](C(=O)NCCc2nc(=N)[nH][nH]2)CC[C@@H]1N 1857729796 STBPKAQWHKBLPN-DCAQKATOSA-N 310.402 -0.201 0 50 DBAA Cc1nc([C@H]2C[C@@H](N)[C@H](O)C2)n(-c2ccc3nncn3n2)n1 1857737060 VNRWXENSIWEOKU-IVZWLZJFSA-N 300.326 -0.421 0 50 DBAA O=C(CCN1CCNCC1)N=c1ccn(Cc2ccncc2)[nH]1 2325805332 BERRRAMTCCVTLD-UHFFFAOYSA-N 314.393 -0.018 0 50 DBAA COC(=O)c1cc(C)nc(N2CCO[C@H](c3nnnn3C)C2)n1 2356140647 NLBCSCUWCMXSLH-JTQLQIEISA-N 319.325 -0.327 0 50 DBAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1c[nH]c(=O)[nH]c1=O 1064500 UFEXGFDVVQLDMP-UHFFFAOYSA-N 314.257 -0.702 0 50 DBAA CN(CC(=O)N1CCN(C)[C@@H](C(=O)O)C1)Cc1ccncc1 67673853 BVKIIXXKXOUNOF-CYBMUJFWSA-N 306.366 -0.259 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CN(C)Cc1ccccn1 67966122 PSBQEZANZYJSHD-YPMHNXCESA-N 305.382 -0.812 0 50 DBAA CN(C(=O)c1n[nH]c2c1CCCC2)[C@@H]1CS(=O)(=O)C[C@H]1O 96130952 JHKPRQOVQHUNHQ-GHMZBOCLSA-N 313.379 -0.482 0 50 DBAA CN(C)C(=O)N1C[C@@H]2CN(CCc3ncc[nH]3)C[C@]2(C(=O)O)C1 96162185 KVAJPMVDPBGRKK-NHYWBVRUSA-N 321.381 -0.048 0 50 DBAA COCC(=O)N1CCCN(CC(=O)Nc2cnn(C)c2C)CC1 243885917 ADZXNFCQGIMNIV-UHFFFAOYSA-N 323.397 -0.152 0 50 DBAA Cc1cc(C)nc(CCNC(=O)[C@H](C)NS(C)(=O)=O)n1 244874327 WZMTVDSYNPCIRF-JTQLQIEISA-N 300.384 -0.310 0 50 DBAA O=C(CCN1CCC[C@@H](N2CCNC2=O)C1)N1CCOCC1 363380953 VOGUECPZMLOLPB-CYBMUJFWSA-N 310.398 -0.275 0 50 DBAA CC(C)(C)[C@@H](NS(C)(=O)=O)C(=O)N1CC(O)(C2CC2)C1 364987718 VFRXZDFNNOJFFC-JTQLQIEISA-N 304.412 -0.066 0 50 DBAA COCCC[C@@]1(CO)CN(C(=O)c2cc(=N)[nH][nH]2)CC[C@H]1O 1857716507 BLNSZYFAMGXRPI-RISCZKNCSA-N 312.370 -0.566 0 50 DBAA CCN(Cc1cccc2c1OCCO2)C(=O)[C@@H]1NC[C@@H](O)[C@H]1O 2325800992 POSZFATXPZKQNQ-MRVWCRGKSA-N 322.361 -0.500 0 50 DBAA COc1ccc(CC(=O)N2CCNC(=O)C[C@H]2C(N)=O)c(C)c1 2325875896 FEFJNFWLJYATNH-ZDUSSCGKSA-N 319.361 -0.251 0 50 DBAA NS(=O)(=O)c1ccc2c(O)cc(S(N)(=O)=O)cc2c1 2490594 ZPTDDLASEJQVPG-UHFFFAOYSA-N 302.333 -0.160 0 50 DBAA CC(=O)Nc1nnc(S(=O)(=O)NC[C@@H]2CCCO2)s1 36182553 YZZUECJXXOJBMK-ZETCQYMHSA-N 306.369 -0.046 0 50 DBAA CN1CC(=O)N2CCN(Cc3ccc(C(=O)O)cc3)C[C@@H]2C1=O 65422762 CHBJQVCBDOBZKU-CYBMUJFWSA-N 317.345 -0.130 0 50 DBAA CC(=O)N[C@@H](CO)C(=O)N1CCC(O)(c2ccc(C)cn2)CC1 71315499 MPTDYBXOICOVKN-ZDUSSCGKSA-N 321.377 -0.303 0 50 DBAA CN(Cc1nc2ccsc2c(=O)[nH]1)C[C@]1(O)CNCCOC1 77341209 CEOODUFWWQHBAT-CQSZACIVSA-N 324.406 -0.233 0 50 DBAA CC[C@@H]1CN(Cc2cn(C)c(=O)n(C)c2=O)C[C@@]2(CCOC2)O1 242346846 ZJPCUNFXCCBNBX-CZUORRHYSA-N 323.393 -0.146 0 50 DBAA C[C@H]1OCCN(S(=O)(=O)CCC(F)(F)F)[C@@H]1C(N)=O 343498055 YOCDDVRNFUYFAW-RQJHMYQMSA-N 304.290 -0.157 0 50 DBAA CO[C@H]1C[C@](NC(=O)c2nc3ncc(C)cn3n2)(C(=O)O)C1 2325849743 ZKGHABSYHHWDRH-KTLJEJPDSA-N 305.294 -0.205 0 50 DBAA N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCc2c(nc[nH]c2=O)C1 72174201 QDFWIVIQTIZFFL-ZDUSSCGKSA-N 314.345 -0.070 0 50 DBAA NC(=O)c1noc(CN2CCCN(C(=O)C(F)(F)F)CC2)n1 252504533 VJVYYKQEOYXQFF-UHFFFAOYSA-N 321.259 -0.235 0 50 DBAA CCc1cc(C(=O)N2CCO[C@@H](CN(C)CC(N)=O)C2)[nH]n1 276347740 HNKIBUBWJFJNDG-NSHDSACASA-N 309.370 -0.770 0 50 DBAA CCN1[C@@H](C)CN(C(=O)[C@@H](CC(=O)OC)NC(C)=O)C[C@H]1C 585126888 KRPURNDGPWFPFK-NTZNESFSSA-N 313.398 -0.005 0 50 DBAA CN1CC[C@@H](C(=O)NCC2(CF)CCOCC2)S1(=O)=O 648408210 NUJNFIDUJBAMBY-JTQLQIEISA-N 308.375 -0.097 0 50 DBAA N[C@H](CNS(=O)(=O)c1ccnc(Br)c1)C(=O)O 1775954717 BIGRWEZIPQRHKV-ZCFIWIBFSA-N 324.156 -0.466 0 50 DBAA C=CC(=O)N(CC)CC(=O)N1CCN(C2CC2)[C@H](C(N)=O)C1 1875367130 MNBLHHAARWKBIW-LBPRGKRZSA-N 308.382 -0.819 0 50 DBAA C[C@@H]1COC[C@@](CO)(CN=c2[nH]c3cnccc3n2C)N1C 1875398149 DHBKBXADDZWVIY-ABAIWWIYSA-N 305.382 -0.116 0 50 DBAA COC(=O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1 4763130 XTWNJYQZGKQPMP-NSHDSACASA-N 310.306 -0.437 0 50 DBAA Cc1cc(C)n(CCC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)n1 55183252 VNNOHJXEBINNFH-NSHDSACASA-N 311.363 -0.323 0 50 DBAA OC[C@]1(O)CCCN(c2cc(N3CCC(O)CC3)ncn2)C1 72421330 YKQSEHOLRBLMLS-HNNXBMFYSA-N 308.382 -0.239 0 50 DBAA O=C(Cc1nnn[nH]1)N1CCN(Cc2ccccc2)C[C@@H](O)C1 97323967 OUEMHDWTMWBELJ-CYBMUJFWSA-N 316.365 -0.553 0 50 DBAA O=C(Cc1nnn[nH]1)N1CCN(Cc2ccccc2)C[C@H](O)C1 97323968 OUEMHDWTMWBELJ-ZDUSSCGKSA-N 316.365 -0.553 0 50 DBAA N[C@@H]1CCC[C@H](C(=O)N2CCC[C@H](N3CCNCC3=O)C2)C1 186682703 FSVONXIPHSZKQU-MJBXVCDLSA-N 308.426 -0.073 0 50 DBAA CN1CCN(C(=O)c2nc3ccccc3[nH]c2=O)C[C@@H]1CO 215624325 UWECAJAAEXAZLO-SNVBAGLBSA-N 302.334 -0.328 0 50 DBAA Cn1c(=O)[nH]cc(CC(=O)NCCCc2cccnc2)c1=O 216302834 KMZBONCIGIYMQT-UHFFFAOYSA-N 302.334 -0.240 0 50 DBAA Cc1nc(CN2CCN(C(=O)CCn3ccnn3)CC2)no1 329235131 IINGOUZBKVVLDR-UHFFFAOYSA-N 305.342 -0.296 0 50 DBAA Cc1cc(=O)c(OCC(=O)NC[C@@H]2CCS(=O)(=O)C2)c[nH]1 604418895 MULHFOUNQHUGRZ-JTQLQIEISA-N 314.363 -0.387 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3[nH]c(C)nc3C)C2)C1 685941940 JTRAQCRXVREFJQ-JTQLQIEISA-N 319.365 -0.555 0 50 DBAA CN1N=C(C(=O)N[C@H](Cc2ccncc2)C(=O)O)CCC1=O 848456732 JZFZNAUMGQTLKO-LLVKDONJSA-N 304.306 -0.198 0 50 DBAA NCCOc1cccnc1C(=O)N1CCO[C@@H](c2nn[nH]n2)C1 2100545529 URWOBBUVOPFUKK-SNVBAGLBSA-N 319.325 -0.854 0 50 DBAA Cn1nc(C2CC2)nc1CN1C(=O)[C@H]2CCCN2S1(=O)=O 2325772802 MBCNJYUVHWYRHP-SECBINFHSA-N 311.367 -0.256 0 50 DBAA CCCc1cc(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)ccn1 65494885 NSIKZLNJOMLILG-CYBMUJFWSA-N 316.361 -0.183 0 50 DBAA CCCN1CCN(C(=O)c2cc[nH]n2)[C@H]2CS(=O)(=O)C[C@H]21 72425848 FGDBQVBIZYUAJA-NEPJUHHUSA-N 312.395 -0.257 0 50 DBAA CCN(C(=O)NCc1cncn1CCOC)[C@H]1COC[C@@H]1O 426371203 SEVUMOSJHWIYHT-STQMWFEESA-N 312.370 -0.179 0 50 DBAA COC[C@]1(C(=O)O)CCCN1Cc1cc(=O)n(C)c(=O)n1C 643879237 NMIKQYXFVNHNSF-AWEZNQCLSA-N 311.338 -0.850 0 50 DBAA CCN1CC[C@H](N2CCN(C[C@@H]3CN(C)CCO3)C[C@@H]2C)C1=O 659902473 XAEYJMISCQTUTK-JYJNAYRXSA-N 324.469 -0.056 0 50 DBAA CCN1CCNC(=O)[C@@H]1Cc1nc(CC(N)=O)nn1C(C)(C)C 823117655 ZTTTYCQXNLNCRH-JTQLQIEISA-N 322.413 -0.576 0 50 DBAA C[C@H](C(=O)N1CCC(O)(CN(C)C)CC1)N1CCN(C)CC1 823684452 UTZBRXXKIAGFPM-CQSZACIVSA-N 312.458 -0.463 0 50 DBAA Cc1nonc1C(=O)N1CCn2c(nn(CC(F)F)c2=O)C1 888091091 BOJWISVKUCMOOB-UHFFFAOYSA-N 314.252 -0.343 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)N2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)C1 1506427985 VZJXRFAWZLWEKB-RGDJUOJXSA-N 306.410 -0.608 0 50 DBAA CCc1cnc(CNS(=O)(=O)N(CCOC)CCOC)[nH]1 1775984933 XGMLFBWDCPATLN-UHFFFAOYSA-N 320.415 -0.099 0 50 DBAA C[C@]1(C(=O)O)CN(C(=O)[C@H]2C[C@H](n3cc(CN)nn3)C2)CCO1 2325829842 UGYVBBGZOWSVOD-GLXFQSAKSA-N 323.353 -0.610 0 50 DBAA O=C(c1cc(-n2cnnn2)n[nH]1)N1CCC[C@]12CCCNC2=O 2356149178 OENFVYQTSYHYPA-ZDUSSCGKSA-N 316.325 -0.730 0 50 DBAA O=C1COc2ccc(S(=O)(=O)N[C@H]3CCOC3=O)cc2N1 55175493 NQCYDYYTWHCUBR-QMMMGPOBSA-N 312.303 -0.389 0 50 DBAA O[C@@]1(CNCc2nnnn2-c2ccccc2)CNCCOC1 77538812 XVNGLOPHORNZBW-CQSZACIVSA-N 304.354 -0.897 0 50 DBAA COCC[C@@]1(CO)CCCN(C(=O)CNS(C)(=O)=O)C1 92046253 GYIXOZFTWSWCJF-LBPRGKRZSA-N 308.400 -0.827 0 50 DBAA CCCn1cc(C(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)c(C)n1 223930946 SOMMAVKZQXRPSK-OLZOCXBDSA-N 324.381 -0.009 0 50 DBAA O=c1[nH]ccn1CCN1CCN(c2ccnc3nncn23)CC1 299779315 NGFQHYACIWUPBR-UHFFFAOYSA-N 314.353 -0.564 0 50 DBAA CN1CCC(N2CCC[C@H](C(=O)NCCc3nn[nH]n3)C2)CC1 426716891 ODMBTJNCSZVRQW-LBPRGKRZSA-N 321.429 -0.335 0 50 DBAA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)Cc3cc[nH]n3)C[C@@H]12 1857730744 VTMXRVDDQIGIIS-TUAOUCFPSA-N 312.395 -0.862 0 50 DBAA CN1CCN(C(=O)[C@H]2CCc3ncnn3C2)CC12CCNCC2 1857732242 IRAGLXUCXCFXEV-ZDUSSCGKSA-N 318.425 -0.263 0 50 DBAA CN1CCCC[C@@H](NC(=O)CNS(=O)(=O)C2CC2)C1=O 2325808693 WMIQSKVUBIOMEG-SNVBAGLBSA-N 303.384 -0.805 0 50 DBAA Cn1nc(C(=O)NCCN2CCOCC2)c2ccccc2c1=O 19358562 JVTQBOKRHXHJBV-UHFFFAOYSA-N 316.361 -0.005 0 50 DBAA Cc1nn(C)c(C)c1CCC(=O)NCCNS(C)(=O)=O 31607026 AWYSDGQHCLCLFX-UHFFFAOYSA-N 302.400 -0.365 0 50 DBAA Oc1cc(N2CCN(Cc3cc4n(n3)CCNC4)CC2)cnn1 72172656 ZDFZHGGBQWJBDH-UHFFFAOYSA-N 315.381 -0.196 0 50 DBAA CCC[C@H]1CN(C(=O)c2cn[nH]n2)C[C@@H]1NS(C)(=O)=O 91416618 XKPVPDYCJXBBBM-WPRPVWTQSA-N 301.372 -0.405 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)N2CCC(n3cnnc3)CC2)C1 91445193 BAMYLCLXKFHEPR-GFCCVEGCSA-N 320.397 -0.361 0 50 DBAA NC(=O)C1CCN(CC(=O)NCc2ncc3c(n2)CCC3)CC1 91952350 UEAPPWPMJVGXRE-UHFFFAOYSA-N 317.393 -0.221 0 50 DBAA CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)CN1C(=O)CNC1=O 95381462 KKNSLGQODVLNOQ-SNVBAGLBSA-N 307.354 -0.034 0 50 DBAA O=C(O)CCC(=O)N1CCCO[C@@H](CN2CCOCC2)C1 534592147 UIZJLRQLZHAIME-LBPRGKRZSA-N 300.355 -0.199 0 50 DBAA Cc1c[nH]ccc1=NCCNC(=O)N[C@@H]1CCS(=O)(=O)C1 828015092 QLDVBQYWGXDWCX-LLVKDONJSA-N 312.395 -0.290 0 50 DBAA CCOC1(C(=O)N2CC(N3C[C@H](C(=O)NC)CC3=O)C2)CCC1 888098660 SBSNCUTXXBBWOZ-LLVKDONJSA-N 323.393 -0.249 0 50 DBAA OC[C@H](O)C1CCN(Cc2cnc(N3CCOCC3)nc2)CC1 1772702240 JEYIUGAUNJPAQD-HNNXBMFYSA-N 322.409 -0.122 0 50 DBAA C[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)c1cnc(C(N)=O)cn1 1772709377 JDZUVTCRTAQXDZ-DTWKUNHWSA-N 303.322 -0.589 0 50 DBAA COc1ncccc1CCNC(=O)c1cc(-n2cnnn2)n[nH]1 1857671611 KXEQPYRBENVAHB-UHFFFAOYSA-N 314.309 -0.239 0 50 DBAA CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1CO 216016107 ZHPFYOQCDLASLC-NSHDSACASA-N 313.379 -0.918 0 50 DBAA Cc1nc(N2CCN(C(CO)CO)C[C@H](O)C2)sc1C 219646651 GEMLDMISXLCEBG-LBPRGKRZSA-N 301.412 -0.404 0 50 DBAA CN(C)C(=O)CO[C@@H]1COCC[C@H]1NC(=O)c1ncccc1O 223783413 RXPXYLXXKPKQLX-ZYHUDNBSSA-N 323.349 -0.221 0 50 DBAA C[C@H](O)[C@@H](NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)O 243496576 NSZKLTCPOZLXRQ-DKCNOQQISA-N 320.301 -0.379 0 50 DBAA CS(=O)(=O)NCC(=O)N[C@H](c1ccccn1)[C@H]1C[C@H](O)C1 244620026 FKMSIBMTXWXECB-KWBADKCTSA-N 313.379 -0.441 0 50 DBAA O=C(O)[C@H]1COCCN1C(=O)Cc1ccc(-n2cnnn2)cc1 262546990 WFBBNYPXABGZPI-GFCCVEGCSA-N 317.305 -0.483 0 50 DBAA CNC(=O)NC(=O)[C@@H](C)N1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 266157305 IDRXNVWTOOYRJV-RKDXNWHRSA-N 322.369 -0.468 0 50 DBAA O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1C[C@H](O)CN1 299748470 HDQVXLCNIGKCNS-KBPBESRZSA-N 311.426 -0.140 0 50 DBAA CN(C)C[C@@H](O)CN1CCN(c2nccnc2C(=O)O)CC1 1506421430 GJXOZLIIPBEXLO-LLVKDONJSA-N 309.370 -0.781 0 50 DBAA O=C(c1c[nH]c(=O)cn1)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704302969 UKVZLYDVBCVGOL-BXKDBHETSA-N 301.306 -0.765 0 50 DBAA CN1C(=O)CCO[C@H]2CN(C(=O)CCc3cc(O)no3)C[C@@H]21 1857730703 VFMVCPADRPGIAB-QWRGUYRKSA-N 309.322 -0.229 0 50 DBAA CN1C(=O)CCO[C@H]2CN(C(=O)c3ccn(C)c(=O)c3)C[C@@H]21 1857732233 IMAAOOGMWWOKFQ-RYUDHWBXSA-N 305.334 -0.543 0 50 DBAA CN1C[C@@H]2COC[C@H](C1)N(c1nc(N)c3cnn(C)c3n1)C2 1875244929 AWQIOTSZKIIOSN-UWVGGRQHSA-N 303.370 -0.288 0 50 DBAA Cn1cc(C(=O)N2CCOC[C@@](O)(CN3CCCC3)C2)cn1 77407696 AARQOSLNIZDDHI-OAHLLOKOSA-N 308.382 -0.281 0 50 DBAA CC(=O)N1CCN([C@@H]2CN(CCn3cncn3)C[C@@H]2C)CC1 229306766 KWOBKYKZDICYLO-DZGCQCFKSA-N 306.414 -0.238 0 50 DBAA Cn1cc(S(=O)(=O)N[C@@H](CO)C[C@@H](O)C(C)(C)C)cn1 252503893 VHAMUVDQRGCETG-MWLCHTKSSA-N 305.400 -0.144 0 50 DBAA Cn1c(=O)[nH]c2ccc(C(=O)N3CCO[C@H](C(=O)O)C3)cc21 262757254 JUGJLZPDXGYRBC-NSHDSACASA-N 305.290 -0.208 0 50 DBAA CN(C)[C@@H]1CN(C(=O)c2cc3n(n2)CCO3)C[C@@H]1n1ccnn1 823727376 OZUOUYFDFHBAPR-NEPJUHHUSA-N 317.353 -0.506 0 50 DBAA CC(C)C(C)(C)C(=O)NC[C@@H](O)CNC(=O)c1nccnc1N 1376546965 HQHDVUIUXITKFY-JTQLQIEISA-N 323.397 -0.052 0 50 DBAA CN1CCN(C(=O)[C@@H]2CCc3ncnn3C2)CC12CCNCC2 1857732241 IRAGLXUCXCFXEV-CYBMUJFWSA-N 318.425 -0.263 0 50 DBAA O=C([C@H]1CC(c2ccccn2)=NO1)N1CCNS(=O)(=O)CC1 1875319125 ZXMAVWWSUVHLCS-GFCCVEGCSA-N 324.362 -0.664 0 50 DBAA CN1CCc2ccc(-c3nc(CC(N)=O)nn3CCCO)nc21 2100544949 CFLRNKXBCJDMLL-UHFFFAOYSA-N 316.365 -0.257 0 50 DBAA O[C@]1(CNCc2nnnn2-c2ccccc2)CNCCOC1 77538814 XVNGLOPHORNZBW-AWEZNQCLSA-N 304.354 -0.897 0 50 DBAA CN1CCC[C@@]2(CCN(C(=O)Cc3cc(=O)[nH]nc3O)C2)C1=O 91679954 UXAYHMDDBIQCLR-HNNXBMFYSA-N 320.349 -0.511 0 50 DBAA CS(=O)(=O)c1ccc(S(C)(=O)=O)c(S(C)(=O)=O)c1 95725456 IHTNOEYDMIRNJU-UHFFFAOYSA-N 312.390 -0.103 0 50 DBAA in-vitro COCC1(C(=O)N2CCN(Cc3nc(C)no3)C[C@@H](O)C2)CC1 97660596 PBFRJOXIOTYYDX-GFCCVEGCSA-N 324.381 -0.190 0 50 DBAA C[C@H]1CCNC[C@@H]1NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 186666827 KKTKIRFSZYKZSJ-GWCFXTLKSA-N 316.361 -0.196 0 50 DBAA CN(C)C(=O)Cn1nc2n(c1=O)CCN(c1ncccc1F)C2 276264923 GEHQIGURKAUNOX-UHFFFAOYSA-N 320.328 -0.313 0 50 DBAA COCCn1cc(S(=O)(=O)NC[C@@H]2C[C@H](F)CN2)cn1 370728510 BDHYTGIDNKCVMC-UWVGGRQHSA-N 306.363 -0.492 0 50 DBAA Cc1cc(NC(=O)N2CCC[C@@H]2CS(N)(=O)=O)nn1C 408205175 IWVUEFFYADZBMR-SECBINFHSA-N 301.372 0.013 0 50 DBAA Cn1ccnc1CN1CCN(C(=O)NCCOCCO)CC1 426730312 FISKNTOFJCIVQQ-UHFFFAOYSA-N 311.386 -0.744 0 50 DBAA NC(=O)[C@@H]1CN(C(=O)Cc2ccc(F)c(F)c2)C[C@@H]1C(N)=O 585131490 XHPRYIMSZBYSAP-DTORHVGOSA-N 311.288 -0.448 0 50 DBAA CN1CC(=O)N2CCN(C(=O)CCC(F)(F)F)C[C@@H]2C1=O 670434978 NWRIGHHVYVOBNL-MRVPVSSYSA-N 307.272 -0.160 0 50 DBAA CC(C)n1cnnc1[C@H](C)NC(=O)CCNS(C)(=O)=O 827999789 QVBRYRPXNCXXCJ-VIFPVBQESA-N 303.388 -0.025 0 50 DBAA Cn1nncc1S(=O)(=O)N1CCC(F)(F)[C@H](C(=O)O)C1 844802727 YYEJISVMWZDJCQ-LURJTMIESA-N 310.282 -0.454 0 50 DBAA C[C@@H]1CN(C(=O)Cn2nnc(N)n2)CCN1Cc1ccccc1 952882135 IUMUDHSRSJXDBU-GFCCVEGCSA-N 315.381 -0.012 0 50 DBAA Cn1nnc([C@@H]2CN(C(=O)c3ccc4nn[nH]c4c3)CCO2)n1 2100547825 NPDZXPKNGKXABQ-NSHDSACASA-N 314.309 -0.305 0 50 DBAA CN1CCNC(=O)C12CCN(C(=O)COc1cccnc1)CC2 67674216 MZPVNMXJGBUHMX-UHFFFAOYSA-N 318.377 -0.117 0 50 DBAA O=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN([C@H]4CN5CCC4CC5)C(=O)[C@H]13)O2 168196112 RLJSXOYOJXBROB-ZWEPEPIOSA-N 304.346 -0.053 0 50 DBAA NC(=O)C1(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CCCO)C2)CC1 215597864 GLINXFFVEHSDDZ-NEPJUHHUSA-N 323.393 -0.526 0 50 DBAA CCN(C1CCN(C(=O)[C@@H]2C[C@H]2C(=O)O)CC1)S(C)(=O)=O 262381285 INLOYOCUNYXOHY-GHMZBOCLSA-N 318.395 -0.020 0 50 DBAA CN1CCN(C(=O)CCN2CCCS2(=O)=O)C(C)(C)C1 329134550 QFDBIAUDOFEMEL-UHFFFAOYSA-N 303.428 -0.035 0 50 DBAA Cc1cccc(CNC(=O)CN2CCC[C@@](O)(C(N)=O)C2)c1 346593801 URWSUHQDXCBQII-INIZCTEOSA-N 305.378 -0.077 0 50 DBAA CN1CCN(S(=O)(=O)NCC[C@@H]2CCCN(C)C2)CC1 534649947 SMERBFUOODQTNT-ZDUSSCGKSA-N 304.460 -0.200 0 50 DBAA Cc1ncn(CCNC(=O)CN2C(=O)NC(=O)C2(C)C)c1C 670444365 OTAIIIYFSVPXOD-UHFFFAOYSA-N 307.354 -0.053 0 50 DBAA CN1CC(N2C[C@H](C(=O)NCCCc3ncnn3C)CC2=O)C1 952888315 PLYDMTJPGGIWNE-LLVKDONJSA-N 320.397 -0.974 0 50 DBAA CS(=O)(=O)C1(C(=O)N=c2nc[nH]n2-c2ncccn2)CCC1 1875316092 UKXKICOMRYDLSP-UHFFFAOYSA-N 322.350 -0.615 0 50 DBAA O=C(N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1nnc2n1CCCCC2 2356147682 JGECLIMKWMGATI-LUTQBAROSA-N 308.338 -0.739 0 50 DBAA O=C(C(=O)N1CCC2(CC1)NCCNC2=O)c1ccccc1 67834263 MUHITFZUMJXZPP-UHFFFAOYSA-N 301.346 -0.050 0 50 DBAA Cc1nnnn1CCCn1ncc(N2CC[C@@H](CN)C2)cc1=O 72154689 OIKFDZWLXWFRBU-LBPRGKRZSA-N 318.385 -0.586 0 50 DBAA CC(C)[C@@H]1CN(c2cc(N)nc(N)n2)C[C@H]1NS(C)(=O)=O 82091941 GIFLSOXPVMQAAB-DTWKUNHWSA-N 314.415 -0.349 0 50 DBAA CCN1CCC[C@@]2(CCN(C(=O)c3cc(=O)[nH]c(O)n3)C2)C1=O 91746657 BMKOGASDHJJLPD-HNNXBMFYSA-N 320.349 -0.050 0 50 DBAA O=C(c1ccc(Cn2cnnn2)cc1)N1CCS(=O)(=O)CC1 97570813 PBNKPTDQICNACA-UHFFFAOYSA-N 321.362 -0.408 0 50 DBAA Cn1c(C(=O)NC[C@@H](CO)Cc2ccco2)cc(=O)n(C)c1=O 97675521 DJFASKLGLUQNHQ-JTQLQIEISA-N 321.333 -0.742 0 50 DBAA Cc1cc(C(=O)N2CC[C@@H](N)C2)nc2c1c(=O)n(C)c(=O)n2C 237705869 LXJDVJANLIXYML-SECBINFHSA-N 317.349 -0.886 0 50 DBAA CNS(=O)(=O)c1cccc(CNC(=O)[C@@H]2C[C@H]2C(=O)O)c1 262924688 ZRRUAIAALCHYCV-GHMZBOCLSA-N 312.347 -0.068 0 50 DBAA CCC(=O)N1CCC[C@H]1C(=O)NCCc1cnc(=O)n(C)c1O 299772358 ZLLMGLDYZSGERA-NSHDSACASA-N 322.365 -0.454 0 50 DBAA CC(C)n1cnnc1CCNC(=O)Cc1cc(O)nnc1O 584902765 WWAXJPKRJJGYNZ-UHFFFAOYSA-N 306.326 -0.038 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)NCCCOCOC)cn1 585087665 DGMCGCFISXSZKM-UHFFFAOYSA-N 317.367 -0.270 0 50 DBAA O=C(O)Cn1cnc(NC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)n1 647780811 OMRPSLFWWXLEAW-JTQLQIEISA-N 321.337 -0.050 0 50 DBAA CCn1cc(CC(=O)N2C[C@@H](C)[C@H](CS(N)(=O)=O)C2)cn1 887864452 ZKYRPZHBUBIXKM-PWSUYJOCSA-N 314.411 -0.172 0 50 DBAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc(C)ncc1OC 1857677271 UMLHGZPYLSCJDS-LLVKDONJSA-N 321.333 -0.098 0 50 DBAA Cc1cc(C)n(CCNC(=O)[C@H]2CCc3ncnn3C2)c(=O)n1 1857730129 YWTVAAQXRQZUEO-LBPRGKRZSA-N 316.365 -0.170 0 50 DBAA C[C@@H]1CN(C(=O)CCc2nc3c(O)nc(=O)n(C)c3[nH]2)C[C@H]1N 1875266478 LKASHLVPQBBCCI-HTQZYQBOSA-N 320.353 -0.900 0 50 DBAA CCN1CCN(C(=O)CCN(C)S(C)(=O)=O)[C@H](C)C1=O 71753050 UKPMWWPOKXUXDX-SNVBAGLBSA-N 305.400 -0.653 0 50 DBAA NC(=O)c1cccc(C[C@H]2CCN(C(=O)Cn3cnnn3)C2)c1 72151321 ALNZFTOMAXJPCG-GFCCVEGCSA-N 314.349 -0.137 0 50 DBAA CC[C@@H]1CN(C(=O)Cn2nc(C)oc2=O)CCN1CCOC 639778317 LOJGJTHBCKRRNC-GFCCVEGCSA-N 312.370 -0.286 0 50 DBAA Cc1nc(CCN(C)C(=O)CN2CCCC[C@H](O)C2=O)no1 644478474 MRTSZOPFVIBZFO-NSHDSACASA-N 310.354 -0.248 0 50 DBAA CS(=O)(=O)CCN1CCCN(C(=O)[C@H]2CCOC2)CC1 980802097 LYASHLAVRWOYQG-LBPRGKRZSA-N 304.412 -0.398 0 50 DBAA NC(=O)[C@@H]1C[C@@H]1C(=O)NCCC1(CNC(=O)[C@@H]2CCCO2)CC1 1371421371 VVFMVEIPBNIPES-WOPDTQHZSA-N 323.393 -0.311 0 50 DBAA Cn1c(C(=O)N2CCC[C@H](C3(O)CC3)C2)cc(=O)n(C)c1=O 1772818715 WSOBOYDWTUQRDO-JTQLQIEISA-N 307.350 -0.539 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCc1n[nH]c2c1CCCC2 67650297 ZGLQWGZTPMGHQF-YGRLFVJLSA-N 319.409 -0.105 0 50 DBAA CN(CCO)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1 72146047 UPEQCUJPNBCEDW-CQSZACIVSA-N 323.368 -0.033 0 50 DBAA CCn1c(N)nc2cc(C(=O)NCCN3CCNC3=O)cnc21 77337261 VNOXHMRPEBTNHY-UHFFFAOYSA-N 317.353 -0.212 0 50 DBAA Cc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1CC(=O)N(C3CC3)C1)C2 91574263 RGQRJQCGZWDRGS-JTQLQIEISA-N 316.361 -0.058 0 50 DBAA CNC(=O)[C@H]1CN(C(=O)c2ccc(-n3ccnn3)cc2)CCO1 183562791 VQHXBQLAPBJGCI-CYBMUJFWSA-N 315.333 -0.146 0 50 DBAA Nc1nc(N2CC(N3CCOCC3)C2)cc([C@H]2C[C@@H](O)C2)n1 244858436 VLALGDISSHHQAC-KLPPZKSPSA-N 305.382 -0.182 0 50 DBAA Cn1c(=O)c2nc(CN3CCCc4n[nH]cc43)[nH]c2n(C)c1=O 425450073 UFCOGJNJTWFVCH-UHFFFAOYSA-N 315.337 -0.364 0 50 DBAA CNC(=O)C[C@@]1(O)CCCN(Cc2nnnn2C(C)(C)C)C1 643816768 GPWRYUQEZGMZKH-AWEZNQCLSA-N 310.402 -0.109 0 50 DBAA N=C1NC(=O)C2(CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)N1 670443998 KZDJFDGTGQWRFS-UHFFFAOYSA-N 316.365 -0.083 0 50 DBAA Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2cccn(C)c2=O)cn1 862924934 WFHAOVRMMCQKFZ-QWHCGFSZSA-N 318.333 -0.305 0 50 DBAA C[C@H](CNC(=O)c1cc(=O)n(C)c(=O)n1C)Oc1cccnc1 952861040 XCUIINASXWVABK-SNVBAGLBSA-N 318.333 -0.324 0 50 DBAA CN1CCC[C@]2(CO)CCN(C(=O)Cn3cccnc3=O)C[C@@H]12 1704301210 OZSZSGPENLKGKV-CZUORRHYSA-N 320.393 -0.452 0 50 DBAA COc1ccc(CC(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c(OC)c1 1875240850 IBSMNNUUCACJNU-UAXWRAGISA-N 323.345 -0.110 0 50 DBAA Cn1nnc([C@@H]2CN(c3ccc(S(C)(=O)=O)cn3)CCO2)n1 2356147580 CXMYCHHSMOZXEX-JTQLQIEISA-N 324.366 -0.414 0 50 DBAA COCCN1CCN(Cc2c[nH]cn2)[C@H]2CS(=O)(=O)C[C@H]21 91694426 WDKFSFNUDAWLBR-OLZOCXBDSA-N 314.411 -0.661 0 50 DBAA Cc1n[nH]c(C)c1S(=O)(=O)NC[C@H](CC(=O)O)C(=O)O 170306873 KZAPDOQZBNFNSR-ZETCQYMHSA-N 305.312 -0.520 0 50 DBAA COCCn1nnnc1[C@H]1CN(Cc2nc[nH]c2C)CCO1 244787871 QFHOECSOHSAPCI-GFCCVEGCSA-N 307.358 -0.075 0 50 DBAA C[C@H]1CN(C(=O)CNc2ccccc2C(N)=O)CC(=O)N1C 289598894 WKTDVGYXFMZYKC-JTQLQIEISA-N 304.350 -0.114 0 50 DBAA CS(=O)(=O)CC(=O)N1CCCNC(=O)[C@@H]1Cc1ccccc1 294602856 ZPBGGNRUFAAILB-ZDUSSCGKSA-N 324.402 -0.009 0 50 DBAA CO[C@H]1C[C@@H](C(=O)N2CCN(c3ncc(F)cn3)CC2)N(C)C1 408046023 JPIPZMROSPEFEO-STQMWFEESA-N 323.372 -0.017 0 50 DBAA CC(=O)OC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O 584904251 MCJVFHMQJWNARW-HHHUOAJASA-N 304.295 -0.282 0 50 DBAA NS(=O)(=O)c1ccccc1O[C@@H]1CCN(CC(=O)O)C1=O 663221239 ZRPFGVFLZRGHQH-SECBINFHSA-N 314.319 -0.602 0 50 DBAA O=C(CCn1cnnn1)NCCCc1nnc2ccccn12 670466143 ZAYYVWMJEKDTNR-UHFFFAOYSA-N 300.326 -0.145 0 50 DBAA Cc1nnc(N2CCN([C@@]3(C(=O)O)CCOC3)CC2)nc1C 886094643 BKKRXIMCXCEHOH-AWEZNQCLSA-N 307.354 -0.146 0 50 DBAA COC[C@H]1[C@@H](NC(=O)Cc2c(C)nc(O)nc2O)[C@H]2CCO[C@H]21 1074584805 USPQNDPFKDQXOG-RFUOJGKKSA-N 323.349 -0.095 0 50 DBAA CCn1nnc2c(NC[C@]3(CO)COC[C@@H](C)N3)ncnc21 1775989152 FLNIOMXTQNQBJO-RNCFNFMXSA-N 307.358 -0.608 0 50 DBAA O=C([C@H]1CCCCn2nnnc21)N1CCC(N2CC(O)C2)CC1 2100547524 JOZCVJGKTDCSLE-ZDUSSCGKSA-N 320.397 -0.392 0 50 DBAA O=C(O)[C@H]1CCCN1C(=O)Cn1nnc2ccccc2c1=O 2206452 YAGNZEZXVAHQMT-LLVKDONJSA-N 302.290 -0.133 0 50 DBAA NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 4194731 PWDGTQXZLNDOKS-UHFFFAOYSA-N 320.377 -0.014 0 50 DBAA in-vivo COC(=O)CN(C)C(=O)Cn1nnnc1CN1CCCCCC1 14966825 UOINVNYNCFATIU-UHFFFAOYSA-N 324.385 -0.320 0 50 DBAA O=C1COc2ccc(S(=O)(=O)N[C@@H]3CCOC3=O)cc2N1 55175491 NQCYDYYTWHCUBR-MRVPVSSYSA-N 312.303 -0.389 0 50 DBAA Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(=O)[nH]c1C 91462041 PAZDGJHSBUTXLC-UHFFFAOYSA-N 313.379 -0.291 0 50 DBAA C[C@@H]1C[C@H](NC(=O)Cn2cnnn2)C(=O)N1c1ccccc1 172779754 QLKQGVVBIBOZBZ-PWSUYJOCSA-N 300.322 -0.017 0 50 DBAA Cn1c(=O)c2cc(NC(=O)[C@H]3C[C@H](F)CN3)cnc2n(C)c1=O 188702220 GHUDXPPZIGYJLS-OIBJUYFYSA-N 321.312 -0.729 0 50 DBAA Cc1noc(C)c1CO[C@@H]1COCC[C@H]1NC(CO)CO 223625602 WDNSZJRIJZNLJC-ZIAGYGMSSA-N 300.355 -0.092 0 50 DBAA COc1ccccc1N1CC[C@H](NC(=O)[C@H](C)NC(N)=O)C1=O 268108583 HWFBSIMSKNLLOI-UWVGGRQHSA-N 320.349 -0.027 0 50 DBAA O=C(CN1CCN(c2cncc3ncnn23)CC1)NC1CC1 271250585 HIJUPWATKRPTDF-UHFFFAOYSA-N 301.354 -0.475 0 50 DBAA O=C(CN1CCCC[C@@H](O)C1=O)N1CCOCC(F)(F)C1 644480041 GHVUCJYQWVOCRV-SNVBAGLBSA-N 306.309 -0.146 0 50 DBAA CCS(=O)(=O)N1CCN(C[C@H]2CCC(=O)N(C)C2)CC1 1775977125 HKGUNWKZRYTTHP-LBPRGKRZSA-N 303.428 -0.178 0 50 DBAA O=C(CC1(n2cnnn2)CCOCC1)N1CC[C@H]2CC[C@H](O)[C@H]21 1857528981 BWWJKZYNBXKGBE-DYEKYZERSA-N 321.381 -0.059 0 50 DBAA COC(=O)c1cc(=N)[nH]c(N2CCC3(CC2)NC(C)=NC3=O)n1 1857674350 DYHYDUQZQHETRP-UHFFFAOYSA-N 318.337 -0.437 0 50 DBAA Cc1cc(C)c(C)c(S(=O)(=O)NC(CO)(CO)CO)c1C 54363399 WKAWBHVPIFHWSG-UHFFFAOYSA-N 317.407 -0.086 0 50 DBAA CN(C)c1ccc(C(=O)NCCN2CCCS2(=O)=O)cn1 129887614 ADACJDYTMJHTCR-UHFFFAOYSA-N 312.395 -0.087 0 50 DBAA CO[C@H]1C[C@@H](C(=O)N2CCS(=O)(=O)C(C)(C)C2)N(C)C1 408040297 AENITRXOIRJQKH-QWRGUYRKSA-N 304.412 -0.259 0 50 DBAA Cn1cnnc1SCC(=O)N[C@H]1COC[C@@H]1N1CCCC1 426405830 XGKPNCBXOSSSGJ-QWRGUYRKSA-N 311.411 -0.113 0 50 DBAA O=S(=O)(C[C@H]1COCCO1)N1CCC2(CCNCC2)C1 828388551 ILKPBEIYBNNWQR-GFCCVEGCSA-N 304.412 -0.193 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1Nc1ncc(F)cn1 1704303421 IOVWEMRCPGCXHF-WCBMZHEXSA-N 304.347 -0.066 0 50 DBAA N[C@@H]1C[C@H](C(=O)N2CCN(c3ccccc3)C(=O)C2)C[C@H]1O 1857717465 URFNNXYSDVAOSQ-IACUBPJLSA-N 303.362 -0.040 0 50 DBAA C[C@@H]1C[C@H]2CNC[C@H]2N1C(=O)CNC(=O)c1ncccc1O 1875269945 ZDMBJMVHAXTZII-OUAUKWLOSA-N 304.350 -0.274 0 50 DBAA O=C(Cn1ccc(C(F)(F)F)n1)NS(=O)(=O)c1nc[nH]n1 1875311752 MGHHWGYMBOTZPV-UHFFFAOYSA-N 324.244 -0.475 0 50 DBAA CN1CC[C@@H](O)[C@H](C(=O)NCCNC(=O)c2ccncc2)C1 2100540805 QOBBDCJBKGTBAY-CHWSQXEVSA-N 306.366 -0.760 0 50 DBAA O=C([C@@H]1CCCCn2nnnc21)N1CCC(N2CC(O)C2)CC1 2100547523 JOZCVJGKTDCSLE-CYBMUJFWSA-N 320.397 -0.392 0 50 DBAA COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)N1CCC(O)CC1 2325870262 PPQLUGPHLUXOKS-ZWNOBZJWSA-N 324.381 -0.545 0 50 DBAA COC(=O)C1(C(=O)OC)CCCC1(C(=O)OC)C(=O)OC 448818 YYFGPUVOBXDRJK-UHFFFAOYSA-N 302.279 -0.165 0 50 DBAA COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(N)=O 6743443 KJTNLZNYLXHSQU-UHFFFAOYSA-N 300.336 -0.185 0 50 DBAA CC(=O)N[C@@H]1[C@H](OC2CCCCC2)O[C@H](CO)[C@H](O)[C@@H]1O 9207375 FDLAXPMYQUZWTM-MBJXGIAVSA-N 303.355 -0.721 0 50 DBAA biogenic CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NC[C@@H]2CCCO2)C1 32497786 JJBBWSBDHIZGQF-NEPJUHHUSA-N 319.427 -0.200 0 50 DBAA CN1C[C@@H]2CC[C@H](CC1=O)N2S(=O)(=O)N1CCOCC1 67966665 ITNWOFHTCFNMJN-MNOVXSKESA-N 303.384 -0.742 0 50 DBAA O=C(NC1CC1)[C@H]1CNCCN1C(=O)CCn1ccccc1=O 72126456 IOSWGNSBRNPGLQ-CYBMUJFWSA-N 318.377 -0.683 0 50 DBAA COC[C@@H](c1ccccn1)N(C)C(=O)CN1C(=O)CNC1=O 91602819 VEOUVKZYEHUPFF-NSHDSACASA-N 306.322 -0.221 0 50 DBAA CCOCCN1CCN(C(=O)c2cnc(C)nc2)C[C@H](O)C1 97515147 GETRYGBJACYHHE-CQSZACIVSA-N 308.382 -0.060 0 50 DBAA CC[C@@H]1[C@@H](NC(=O)Cc2c[nH]c(=O)n(C)c2=O)[C@@H]2CCO[C@@H]21 222283133 UCPNQEMPIVUVDK-LYIQGSDWSA-N 307.350 -0.454 0 50 DBAA Nc1nnnn1CC(=O)N[C@H](Cc1ccncc1)[C@H]1C[C@@H](O)C1 252536550 IVVKHTYZUUSMIH-GRYCIOLGSA-N 317.353 -0.851 0 50 DBAA COC(=O)c1ccc(C)c(NC(=O)NC(CO)(CO)CO)c1 253424260 CGXZGDHEXUUHIV-UHFFFAOYSA-N 312.322 -0.381 0 50 DBAA CCCCn1nc(C(=O)N2CCOC[C@@H]2C(=O)O)ccc1=O 299740984 CPHWSTQPZWMOLS-LLVKDONJSA-N 309.322 -0.031 0 50 DBAA CNC(=O)[C@H]1CN(C(=O)[C@H](NC(=N)O)C(C)(C)C)CCO1 330461425 SDTDZCFSTLWXOY-BDAKNGLRSA-N 300.359 -0.543 0 50 DBAA O=C1CC[C@H](NC(=O)CCS(=O)(=O)C2CCCC2)C(=O)N1 333291457 RNNMXHNMJPPCHY-JTQLQIEISA-N 316.379 -0.345 0 50 DBAA CCN(CC)S(=O)(=O)CC(=O)N1C[C@H](OC)C[C@H]1CO 345494045 UAQCUHNCFVMKEU-WDEREUQCSA-N 308.400 -0.734 0 50 DBAA CC(C)[C@H]1C(=O)NCCN1C[C@H](O)CC1(O)CCOCC1 630036446 IUXGPNLYIRKOPO-OLZOCXBDSA-N 300.399 -0.265 0 50 DBAA O=S(=O)(c1cn[nH]c1)N1CCN(CC2CC2)[C@H](CCO)C1 828747111 FKKIRDJFEUBTIK-GFCCVEGCSA-N 314.411 -0.123 0 50 DBAA Cn1nnc2c1C[C@@H](NC(=O)C(C)(C)N1CCOCC1)CC2 886746145 NUEBGCOXIMDBRE-NSHDSACASA-N 307.398 -0.101 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNC(=O)c2nnn3ccccc23)N1C 1875403026 PAYYNOLJVNJTDC-ABAIWWIYSA-N 319.365 -0.459 0 50 DBAA CN1CC[C@H](O)[C@H](C(=O)NCCNC(=O)c2ccc(F)cc2)C1 2100537273 LCBLBTICWQBJSR-KGLIPLIRSA-N 323.368 -0.016 0 50 DBAA CN(C)S(=O)(=O)NCc1cccnc1N1CCOCC1 12760613 PDKDKQONSAKXFC-UHFFFAOYSA-N 300.384 -0.186 0 50 DBAA CCc1nc(N)sc1C(=O)NCCN(C)S(C)(=O)=O 71762938 BKLUGEXXDMDXDK-UHFFFAOYSA-N 306.413 -0.091 0 50 DBAA CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)Cn1cnnn1)C2 91255150 ZFIVELDSMRDIEH-WDEREUQCSA-N 307.358 -0.723 0 50 DBAA Cc1nc(=O)c(CC(=O)N2C[C@H]3C(=O)N(C)C(=O)[C@H]3C2)c(C)[nH]1 216144830 LWCOZHAIWNCUQL-PHIMTYICSA-N 318.333 -0.998 0 50 DBAA O=C(CN1CCN(c2ncccn2)CC1)NC[C@H]1COCCO1 221377392 MBACLOVGDSTOJK-ZDUSSCGKSA-N 321.381 -0.870 0 50 DBAA CO[C@@H]1CN(C(=O)Cn2cc(S(N)(=O)=O)cn2)CC[C@H]1C 275977820 MLJNNDJXUCCMNK-MWLCHTKSSA-N 316.383 -0.586 0 50 DBAA CN(C)c1noc(CN[C@@H]2CC(=O)N(C)[C@H]2c2ccnn2C)n1 285319106 ULHNLHMVTXLPIR-NOZJJQNGSA-N 319.369 -0.069 0 50 DBAA CNC(=O)CN1CCN(C(=O)Nc2ccc(C3CC3)nn2)CC1 333210657 PQWHIHWEJMZRBA-UHFFFAOYSA-N 318.381 0.250 0 50 DBAA COC(=O)c1ccc(NC(=O)CN(C)S(C)(=O)=O)c(O)n1 585079769 VXYQBTQYIJFTNN-UHFFFAOYSA-N 317.323 -0.596 0 50 DBAA CC(C)c1cc(C(=O)NCCN(C)S(C)(=O)=O)nc(N)n1 1506397071 MJVRVRCCAICXTG-UHFFFAOYSA-N 315.399 -0.197 0 50 DBAA COc1cnc(N2CCCN(C(=O)[C@H]3CCC(=O)N3)CC2)nc1 1775979843 NPHKMHYSXCQUFZ-GFCCVEGCSA-N 319.365 -0.198 0 50 DBAA O=C(N[C@H]1CCO[C@H](CO)[C@H]1O)c1cc(-c2ccccn2)[nH]n1 1857698056 USJVFKQMFZSSLY-GDLCADMTSA-N 318.333 -0.288 0 50 DBAA Cn1[nH]c(=NC(=O)[C@@]23CNC[C@H]2COC3(C)C)c2c1CCNC2 1875368827 ALMUDXZIYUZJED-MGPLVRAMSA-N 319.409 -0.559 0 50 DBAA C[C@H]1C(=O)N2CCC[C@@H]2c2nnc(CN(C)S(C)(=O)=O)n21 2356141972 YGKSMYUFSIFNQF-DTWKUNHWSA-N 313.383 -0.092 0 50 DBAA Cc1ccc(S(=O)(=O)Nc2c(N)n(C)c(=O)n(C)c2=O)cc1 1736866 QWSLNCBRJJMVNT-UHFFFAOYSA-N 324.362 -0.225 0 50 DBAA Cc1nnnn1-c1cccc(C(=O)NC[C@@H]2CCNC[C@H]2O)c1 72161617 NAYIXNRCJBKJLY-GXTWGEPZSA-N 316.365 -0.329 0 50 DBAA CC(=O)N1CCN(CCC(=O)NCc2ccco2)C[C@H](O)C1 97514376 NHXFGKYQVMFYKO-ZDUSSCGKSA-N 309.366 -0.189 0 50 DBAA O=S(=O)(CCN1CCCC1)N1CCCN(CCO)CC1 192687736 RICUOTDJCYBNSZ-UHFFFAOYSA-N 305.444 -0.588 0 50 DBAA C[C@@]1(C2CCNCC2)NC(=O)N(CCN2CCOCC2)C1=O 299800289 WMLZZFWRZDFFIN-HNNXBMFYSA-N 310.398 -0.371 0 50 DBAA CCC1CCN(S(=O)(=O)N[C@@H](CO)c2nncn2C)CC1 874434822 FHLOTKKJCRKPEF-NSHDSACASA-N 317.415 -0.195 0 50 DBAA CCc1nc(-c2ncccn2)sc1C(=O)N[C@@H](CO)C(N)=O 1857724074 KYDTXTUPVHHBSQ-QMMMGPOBSA-N 321.362 -0.262 0 50 DBAA COC(=O)/C=C/CNC(=O)c1ccoc1CN1CCNC(=O)C1 1875273360 RYEIKXKRZQNLPJ-NSCUHMNNSA-N 321.333 -0.330 0 50 DBAA O=C1CS(=O)(=O)C[C@@H](C(=O)NC[C@H](F)c2ccccc2)N1 2325783009 TWISZINOXJUYTF-QWRGUYRKSA-N 314.338 -0.273 0 50 DBAA C[C@H]1NCC[C@@H]1NC(=O)N(C)[C@H]1CCN(S(C)(=O)=O)C1 2325806798 HBNIJGLPYMLYSR-VWYCJHECSA-N 304.416 -0.588 0 50 DBAA Cn1c(=O)c2c(n(C)c1=O)n(Cc1ccccc1)c(=O)n2C 128337 QECHAHZDVLZACG-UHFFFAOYSA-N 300.318 -0.214 0 50 DBAA CNS(=O)(=O)NC1CCN(C(=O)NCCOC(C)C)CC1 242389364 ZWNZBXOWOYYELN-UHFFFAOYSA-N 322.431 -0.361 0 50 DBAA COC(=O)C12[C@H]3CC(=O)[C@H]4[C@H]3[C@H]3[C@H]1CC(=O)[C@H]3C42C(=O)OC 247850624 RLINYGBGHUKBFD-UWGOMDEDSA-N 304.298 -0.011 0 50 DBAA CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@@H]3O[C@]34C(=O)O[C@H]2[C@]41C 254047883 RYEFFICCPKWYML-APYFBEESSA-N 310.302 -0.867 0 50 DBAA biogenic,in-vitro Cn1c(=O)n(C)c2cc(NC(=O)N[C@@H]3CNCC[C@H]3O)ccc21 299789132 ROKOMGGLLAOKJF-ZWNOBZJWSA-N 319.365 -0.279 0 50 DBAA Cc1conc1C(=O)N[C@H]1CC(=O)N(CCN2CCOCC2)C1 631356175 RUUAAROJYZTOSQ-LBPRGKRZSA-N 322.365 -0.354 0 50 DBAA CN(C1CC1)S(=O)(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)O 681588509 HRUAMBJLBBRWSF-JTQLQIEISA-N 300.340 -0.440 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1cnc(C3CC3)nc1)C2 1875251252 SSJYZCUGEIJPKY-NEPJUHHUSA-N 302.334 -0.059 0 50 DBAA O=C(CCN1C(=O)NC2(CCCCC2)C1=O)N1CCOCCN1 1875267852 CILRCXNCSDVMLM-UHFFFAOYSA-N 324.381 -0.005 0 50 DBAA COC(=O)/C=C/CCNC(=O)[C@H]1CC(=O)N(CCN(C)C)C1 1875312263 YRTYUTXYSVJVLE-FUEXJSSKSA-N 311.382 -0.368 0 50 DBAA O=C(COc1ccc(-n2cnnn2)cc1)NC[C@@H]1COC(=O)O1 1875356857 WHKVCIOANLLAIP-LLVKDONJSA-N 319.277 -0.307 0 50 DBAA COCCn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C 12231335 YGZGICYMTVWCPJ-UHFFFAOYSA-N 318.337 -0.128 0 50 DBAA Cc1cc(C)n(C2CN(C(=O)Cc3cc(=O)[nH][nH]c3=O)C2)n1 219192656 KJKCRDGJYSDYEQ-UHFFFAOYSA-N 303.322 -0.497 0 50 DBAA CC(=O)N[C@@H]1[C@@H](NC(=O)c2ccc(=O)n(C)c2)[C@H]2CCO[C@H]21 223599370 MCFVRIDBMNRCHS-YXCITZCRSA-N 305.334 -0.593 0 50 DBAA COCCn1nnnc1[C@@H]1CN(Cc2nc[nH]c2C)CCO1 244787872 QFHOECSOHSAPCI-LBPRGKRZSA-N 307.358 -0.075 0 50 DBAA CN(CCC(=O)NCCc1c[nH]cn1)[C@H]1CCS(=O)(=O)C1 252490741 LAAMSBLLQIWCMJ-LBPRGKRZSA-N 314.411 -0.423 0 50 DBAA CCNC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 269337041 JMHLYMULRZGMMK-UHFFFAOYSA-N 301.372 -0.544 0 50 DBAA CN1CCN(C(=O)CN2CSCC2=O)C[C@H]1c1ncc[nH]1 328635141 UOKBIKAEACYABI-JTQLQIEISA-N 309.395 -0.242 0 50 DBAA NC(=O)NC1(C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2=O)CC1 331917418 DYUPJIASKHFUTM-SSDOTTSWSA-N 322.287 -0.143 0 50 DBAA COc1ccc(S(=O)(=O)N[C@H]2CNCC[C@H]2O)cc1F 534648655 ZQLPEAHEPRSVEB-WDEREUQCSA-N 304.343 -0.165 0 50 DBAA CC(C)[C@@H]1C(=O)NCCN1C[C@H](O)CC1(O)CCOCC1 630036442 IUXGPNLYIRKOPO-CHWSQXEVSA-N 300.399 -0.265 0 50 DBAA O=C(CCc1cc(Cl)no1)N[C@H]1CCO[C@H](CO)[C@H]1O 1857677351 XKWADDOJRXWYLR-SBMIAAHKSA-N 304.730 -0.113 0 50 DBAA N=c1nc2c(c[nH]1)CCN(C(=O)c1cncc(-n3cnnn3)c1)C2 1875341643 AOYNOLPXFBBLQU-UHFFFAOYSA-N 323.320 -0.542 0 50 DBAA Cc1cn([C@@H]2C[C@@H]3O[P@@](=O)(O)OC[C@H]3O2)c(=O)[nH]c1=O 2522492 QSJFDOVQWZVUQG-RNJXMRFFSA-N 304.195 -0.352 0 50 DBAA biogenic CS(=O)(=O)N1C[C@H](C(=O)O)Oc2ccc(CC(=O)O)cc21 5720551 BQUSGSXHTVPEIF-SNVBAGLBSA-N 315.303 -0.075 0 50 DBAA Nc1nc(N[C@H]2CCCCNC2=O)cc(N2CCOCC2)n1 65463866 DQGBOUNJJUJXQL-JTQLQIEISA-N 306.370 -0.024 0 50 DBAA Cc1cc(=O)n(CCN2CCC(N3CCCC3=O)CC2)c(=O)[nH]1 72139068 UCTZLOPLXQUVIH-UHFFFAOYSA-N 320.393 -0.068 0 50 DBAA CN1CCN(C(=O)c2cnc[nH]c2=O)C[C@@]12CCNC(=O)CC2 91518898 ZZIAMVCPWCLNFA-OAHLLOKOSA-N 319.365 -0.804 0 50 DBAA Cn1c(=O)c2c(nc(Cl)n2CCn2ccnc2)n(C)c1=O 121826238 QUGOFCURRWBHFP-UHFFFAOYSA-N 308.729 -0.016 0 50 DBAA CNS(=O)(=O)C[C@@H]1CCCN1C(=O)c1cnn2ccncc12 329576531 VUUHFXYBGHVLDR-JTQLQIEISA-N 323.378 -0.117 0 50 DBAA Cn1c(CN2C[C@@H](CO)Oc3ccccc32)cc(=O)n(C)c1=O 370480795 NMWNCFPMLFNQDB-LBPRGKRZSA-N 317.345 -0.156 0 50 DBAA CN1CC[C@H]2OCCN(C(=O)CCS(=O)(=O)N(C)C)[C@@H]2C1 408066541 ZJEHUOCELMSXHG-VXGBXAGGSA-N 319.427 -0.801 0 50 DBAA CN1C[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2)CCC1=O 584902300 VMDKISNPSPIGGK-LBPRGKRZSA-N 319.365 -0.336 0 50 DBAA CCn1cc(C(=O)N[C@@H]2CC(=O)N(C)[C@H]2c2ccnn2C)nn1 935906593 SPIPOLKMBYAPHR-NOZJJQNGSA-N 317.353 -0.267 0 50 DBAA COCCS(=O)(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1cccnc1 1615585806 LUMHZRSHTBFKDP-YPMHNXCESA-N 313.379 -0.081 0 50 DBAA O=C1NCC(=O)N2CCN(C(=O)c3cccc4c3OCC4)C[C@@H]12 65381989 GNGQOXVDCYFBTN-LBPRGKRZSA-N 315.329 -0.596 0 50 DBAA O=C(O)CCc1cc2n(n1)CCCN(C(=O)[C@H]1CNCCO1)C2 72480820 XUCCKAJIVORWPP-CYBMUJFWSA-N 322.365 -0.379 0 50 DBAA Cc1cc(N)n(CC(=O)N2C[C@H](CO)[C@H](CN3CCCC3)C2)n1 91873211 DMRJNFAPSSUFEM-ZIAGYGMSSA-N 321.425 -0.064 0 50 DBAA O=C(CN1CCN(CCc2cn[nH]c2)C[C@@H](O)C1)NC1CC1 97495512 OBCVRAUKHIQEEX-CQSZACIVSA-N 307.398 -0.791 0 50 DBAA Cc1nc(=O)c(CC(=O)NCCSc2nncn2C)c(C)[nH]1 215119156 LQZJQULOGTWKRY-UHFFFAOYSA-N 322.394 -0.034 0 50 DBAA CS[C@@H](C)CNC(=O)N1CCO[C@@H](CN(C)CC(N)=O)C1 337776362 XXDRIVWBFIHQAI-QWRGUYRKSA-N 318.443 -0.435 0 50 DBAA CCS(=O)(=O)N1CCN(C(=O)NC2CCOCC2)CC1 408025967 UZMQMQJFDCLMGV-UHFFFAOYSA-N 305.400 -0.158 0 50 DBAA CN(C[C@@H](O)CO)C(=O)c1cccc(-c2ccc(=O)n(C)n2)c1 534656718 CFNMWBODNPLFPP-CYBMUJFWSA-N 317.345 -0.128 0 50 DBAA CNC(=O)C1(C(=O)N2CCN(C(=O)c3ccccn3)CC2)CC1 592020216 RHZHPAZYCHFCHF-UHFFFAOYSA-N 316.361 -0.108 0 50 DBAA COC[C@H]1CN(C(=O)NCc2nc(N(C)C)n[nH]2)C[C@@H](C)O1 637787905 RKGGDVPBVPZDLX-NXEZZACHSA-N 312.374 -0.184 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)Cc3ccoc3)C2)C1 685942294 MVRGUBXDGFIZHW-LLVKDONJSA-N 305.334 -0.373 0 50 DBAA Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)Cc2ccnn2C)cn1 888093775 SJYSYCOEZYBZPR-QWHCGFSZSA-N 305.338 -0.341 0 50 DBAA O=C(Cc1cn[nH]c1)NC1CCN(CC(=O)NC2CC2)CC1 1875283611 XSNIOKZJONGZOS-UHFFFAOYSA-N 305.382 -0.189 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCc1n[nH]c2c1CCCC2 67514449 ZGLQWGZTPMGHQF-HZMBPMFUSA-N 319.409 -0.105 0 50 DBAA CC(C)N(C)S(=O)(=O)NCCCN1CCC[C@H](C(N)=O)C1 76385687 TWHUGBLXQVVGOS-LBPRGKRZSA-N 320.459 -0.252 0 50 DBAA O=C([C@@H]1CCCCn2nnnc21)N1Cc2cnn(CCO)c2C1 97641878 JOKHAHKBMJRXDZ-LLVKDONJSA-N 317.353 -0.328 0 50 DBAA C[C@H](NC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O 100881658 LUPGXOXZKGFLAV-HQPKYVJOSA-N 306.318 -0.229 0 50 DBAA Cn1ccnc1SCCNC(=O)Cc1c[nH]c(=O)[nH]c1=O 215188172 APDXTGAMMDFLSZ-UHFFFAOYSA-N 309.351 -0.752 0 50 DBAA C[C@H](Cc1cnccn1)NC(=O)Cc1c[nH]c(=O)n(C)c1=O 215960794 HDHJWHOUYQPPAF-SECBINFHSA-N 303.322 -0.847 0 50 DBAA COCCN(C(=O)[C@@H]1C[C@H]1C(=O)O)[C@H]1CCS(=O)(=O)C1 252445641 BVVGXHISTAULTJ-IVZWLZJFSA-N 305.352 -0.631 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(C(=O)NCc2ccco2)CCO1 276035273 RQRGUDGMPIZMGU-GFCCVEGCSA-N 310.354 -0.393 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCO[C@@H](CC(=O)O)C1 299748011 FULNWSCOOMFEML-VHSXEESVSA-N 302.352 -0.390 0 50 DBAA C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCN(C(=O)C2CC2)C1 333854731 OHCZJLHGBXDQQO-VIFPVBQESA-N 303.384 -0.695 0 50 DBAA CCC1(NC(=O)C2CCN(S(N)(=O)=O)CC2)CCOCC1 408023877 WCGBSRWBHOKDES-UHFFFAOYSA-N 319.427 -0.023 0 50 DBAA O=C(NC1CCN(C(=O)N2CCOCC2)CC1)c1cnn[nH]1 584887163 IQBKVRAMJZSJEC-UHFFFAOYSA-N 308.342 -0.549 0 50 DBAA O=C([C@@H](O)Cc1ccccn1)N1CCN(C[C@H](O)C2CC2)CC1 1875321711 SAHREANFTABEAQ-HOTGVXAUSA-N 319.405 -0.100 0 50 DBAA CS(=O)(=O)NCCNC(=O)COc1cncc(Cl)n1 225416805 FFYGNIJPVLUXFL-UHFFFAOYSA-N 308.747 -0.826 0 50 DBAA O=C(O)CN1CCN(CC2CCC2)[C@@H]2CS(=O)(=O)C[C@@H]21 247428585 UAMVEWQRZZBEOD-NEPJUHHUSA-N 302.396 -0.346 0 50 DBAA Cc1nc(CCN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cs1 252486613 HMNKMUHFZKHSPE-GFCCVEGCSA-N 308.407 -0.021 0 50 DBAA COCCCn1cnnc1CNC(=O)c1ccc(=O)n(C)n1 299798952 SBUCILXTMDFUCU-UHFFFAOYSA-N 306.326 -0.662 0 50 DBAA Nc1ccnc(CN2CCC[C@@](O)(C(=O)N3CCCC3)C2)n1 331698911 AQHYIDSVESSQPK-HNNXBMFYSA-N 305.382 0.008 0 50 DBAA Nc1n[nH]c(CNC(=O)Cn2ccc([C@H]3CCCNC3)n2)n1 426628799 QXHSXJRTCPHSEK-VIFPVBQESA-N 304.358 -0.633 0 50 DBAA C[C@H]1[C@@H](C)N(C)C(=O)[C@@H](C)N1C(=O)[C@H]1CCS(=O)(=O)C1 585127245 UOXFJFVSQVLUPG-YTWAJWBKSA-N 302.396 -0.113 0 50 DBAA CN(CCc1cnccn1)C(=O)CN1CCCC[C@@H](O)C1=O 644415893 GSMQEEZGWVTCJV-CYBMUJFWSA-N 306.366 -0.149 0 50 DBAA Cn1cncc1C(=O)N1CCN([C@@]2(C(=O)O)CCOC2)CC1 886078330 WFSQFXRRKIJBSJ-AWEZNQCLSA-N 308.338 -0.578 0 50 DBAA COCC(=O)N1CC[C@H](Nc2ncccc2C(N)=O)[C@@H](O)C1 1565506004 DLSHAQHRYMCFDN-QWRGUYRKSA-N 308.338 -0.799 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1nnc3n1CCCCC3)C2 1857721537 UPSKVDYPMLUCHH-MNOVXSKESA-N 319.365 -0.409 0 50 DBAA CCOC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C 2562510 BPUCEFIHQRKEGS-QMMMGPOBSA-N 317.342 -0.566 0 50 DBAA O=C(O)Cn1nc(C2CCCC2)nc1C[C@@H]1NC(=O)NC1=O 97514910 AJJYSZAETRZZDA-QMMMGPOBSA-N 307.310 -0.229 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCCc1cn2ccsc2n1 216293725 WDRDUVBXZCZAFR-UHFFFAOYSA-N 307.335 -0.394 0 50 DBAA O=S(=O)(NC1CCN(S(=O)(=O)C2CC2)CC1)C1COC1 330216021 MVDCVUCNTPPVNN-UHFFFAOYSA-N 324.424 -0.739 0 50 DBAA O=C(NCC(=O)N1C[C@@H](O)C[C@H]1CO)c1ccc(F)c(F)c1 364902544 AEVBIFPIBGFDBO-UWVGGRQHSA-N 314.288 -0.351 0 50 DBAA O=C1CC[C@H](Nc2nccn3cnnc23)[C@@H]([C@@H]2CCCO2)N1 367760357 ZRESXNHDOIFFPM-NHCYSSNCSA-N 302.338 0.362 0 50 DBAA Cc1c(C(=O)N[C@@H]2C[C@@H](C(=O)O)N(C)C2)cnc2ccnn12 426433942 CVPNJKVNQPFVOM-KOLCDFICSA-N 303.322 -0.075 0 50 DBAA CC(=O)OC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]1OC(C)=O 584904253 MCJVFHMQJWNARW-UHFZAUJKSA-N 304.295 -0.282 0 50 DBAA C[C@H]1CN(S(=O)(=O)CCn2ccnc2)C[C@@H](C)N1CCO 641525480 ZFDGJOLVCQJPDE-BETUJISGSA-N 316.427 -0.400 0 50 DBAA O=C(CCCN1CCOCC1)N1C[C@H](O)[C@@H](N2CCCC2)C1 828896801 SJGQFHNRGCMQQX-GJZGRUSLSA-N 311.426 -0.234 0 50 DBAA CCn1cnnc1CCNC(=O)[C@@H]1CC2(CCNCC2)CN1 72144587 KMWPGUOPMGZZMX-LBPRGKRZSA-N 306.414 -0.312 0 50 DBAA Cn1cncc1C(=O)NCc1cc(N2CCOCC2)ncn1 72453751 OYGHVWRGWPENNR-UHFFFAOYSA-N 302.338 -0.023 0 50 DBAA C[C@H]1CCN(C(=O)CNC(=O)c2ncccc2O)C[C@@H]1CN 423995860 JWDGGCKNHHEMNX-QWRGUYRKSA-N 306.366 -0.040 0 50 DBAA O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1cccc2c1NCCC2 584901804 QSFHJPKADNYEQY-VXGBXAGGSA-N 310.375 -0.068 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)/C=C(\C)COC)C2)C1 952849239 UJKZVQPRSRTOJZ-LLMHMKPQSA-N 309.366 -0.616 0 50 DBAA CN(C)C(=O)NCCNS(=O)(=O)C[C@H]1CC(C)(C)CO1 1616041000 IODZVMFQKIWCSW-SNVBAGLBSA-N 307.416 -0.008 0 50 DBAA Cn1ccn2ncc(C(=O)N3C[C@]4(C(=O)O)C[C@]4(C(=O)O)C3)c12 1704312744 YFUHXFDTAACILQ-OKILXGFUSA-N 318.289 -0.326 0 50 DBAA Cc1nc(CC2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)no1 216398065 NPTMQWIBGZVTFF-JTQLQIEISA-N 321.337 -0.243 0 50 DBAA CCN1C(=O)CO[C@@H](CNS(C)(=O)=O)[C@@H]1c1nccn1C 886093375 GAQULDLSTGSDGN-GXSJLCMTSA-N 316.383 -0.742 0 50 DBAA COc1ccc(OC)c(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1 1857694952 MMSSIZZUYYWFHQ-HBJVGIJOSA-N 309.318 -0.039 0 50 DBAA NC(=O)C[C@@H]1CN(C(=O)Cc2ccc3c(c2)COCC3)C[C@H]1O 1875403240 SULJKFNHFPCTED-UKRRQHHQSA-N 318.373 -0.004 0 50 DBAA COCC(=O)Nn1c(C)cc2c(cnc3nc(C)nn32)c1=O 38784045 VINOFUOCBZXKCK-UHFFFAOYSA-N 302.294 -0.227 0 50 DBAA Cn1cc([C@@H](NC(=O)CN2CCOC2=O)C2CC(O)C2)cn1 222445040 DUZVAKNKKJMYHV-OCTTZUBCSA-N 308.338 -0.200 0 50 DBAA CN1CCN(C)[C@H](CC(=O)NCc2nnc3ccccn23)C1 299793386 GQIXXBZWGKHNBF-GFCCVEGCSA-N 302.382 -0.019 0 50 DBAA CC[C@H](NC(=O)c1ccc(S(=O)(=O)NC)nc1)[C@H](C)O 456259816 QMSRQIFVIHKKIH-WPRPVWTQSA-N 301.368 -0.121 0 50 DBAA COC(=O)[C@@H]1N[C@@H](c2ccc(OC)cc2)[C@@H]2C(=O)NC(=O)[C@H]12 526056039 GQXJJGFZRBRIPA-NOOOWODRSA-N 304.302 -0.230 0 50 DBAA Cc1c(S(=O)(=O)N[C@H]2COC[C@@H]2N2CCCC2)cnn1C 534631160 OOQBFXGMDDSYCA-RYUDHWBXSA-N 314.411 -0.130 0 50 DBAA Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2ccc(=O)n(C)c2)cn1 862925629 NNGSPNICXOPWMT-QWHCGFSZSA-N 318.333 -0.305 0 50 DBAA CN1CCC(O)(C(=O)N2C[C@H](O)[C@H](Cc3ccncc3)C2)CC1 1704297152 IUDWTHRDUYKNJD-CABCVRRESA-N 319.405 -0.100 0 50 DBAA COC(=O)c1cncnc1N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1 1857728362 YQCWQDGSJYQPBN-QWRGUYRKSA-N 306.322 -0.301 0 50 DBAA O=C(CCN1CCCCO1)N1CCN(c2ncncn2)CC1 55255395 FDUGCEBGUOMVPF-UHFFFAOYSA-N 306.370 -0.062 0 50 DBAA CC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)COc1cccnc1 67725758 DQYAJJIGDFOGDG-AAEUAGOBSA-N 306.366 -0.087 0 50 DBAA CN1CCN(c2cc(N3CCC[C@](O)(CO)C3)nc(N)n2)CC1 72462533 WXBXEXVQJIBJFE-OAHLLOKOSA-N 322.413 -0.866 0 50 DBAA CCS(=O)(=O)NCCNc1cc(N2CCOCC2)ncn1 77137518 GRRBRQJGZQDHAN-UHFFFAOYSA-N 315.399 -0.336 0 50 DBAA CC(C)N1CCC[C@@H](C(=O)N2CCC3(CC2)NC(N)=NC3=O)C1 95503086 DGFGBRSBSHFGEX-GFCCVEGCSA-N 321.425 -0.088 0 50 DBAA Cn1c(=O)[nH]c2ccc(C(=O)N3CCN4C(=O)NC[C@@H]4C3)cc21 119225185 FFEZAAAGAXZGQW-SNVBAGLBSA-N 315.333 -0.284 0 50 DBAA Cc1ccc(C(=O)N[C@@H](C)C(=O)N2CCS(=O)(=O)CC2)o1 171648655 DEQYADJKJNHABZ-JTQLQIEISA-N 314.363 -0.037 0 50 DBAA Nc1nnnn1CC(=O)N[C@@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1 219249954 LZGPSXOJNUFLSI-DLOVCJGASA-N 317.353 -0.851 0 50 DBAA Cc1nc(NCCNS(C)(=O)=O)cc(C2CC(O)C2)n1 222247188 HBQNPXAZRIYDHQ-UHFFFAOYSA-N 300.384 -0.016 0 50 DBAA CCOC(=O)c1n[nH]c([C@@H](C)NS(=O)(=O)NC(C)C)n1 585115203 QQWOOJLVGFMXBE-SSDOTTSWSA-N 305.360 -0.125 0 50 DBAA CSCC(=O)N1CCCN(C(=O)CN2CCOC2=O)CC1 1772708675 AAYBGIMXYWKWJA-UHFFFAOYSA-N 315.395 -0.138 0 50 DBAA Cn1c(=O)c2c(ncn2CC(=O)NC2CCCC2)n(C)c1=O 182566 SEWDFLUQCJCEJB-UHFFFAOYSA-N 305.338 -0.508 0 50 DBAA biogenic NCC(=O)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21 72429855 IUIAGXYUQSWUPL-KGLIPLIRSA-N 323.418 -0.545 0 50 DBAA CN(C)CCN(C)C[C@@H]1CN(C(=O)c2cnn(C)c2)C[C@@H]1CO 91755350 QJFATDPMWWDFGA-HUUCEWRRSA-N 323.441 -0.406 0 50 DBAA Cc1ccccc1[C@@]1(O)CCN(C(=O)CN2C(=O)CNC2=O)C1 92106949 JJDWFPCGLRZGGV-MRXNPFEDSA-N 317.345 -0.033 0 50 DBAA CCc1nnc(CNC(=O)c2cc(=O)n(C)c(=O)n2C)s1 95500778 QXCLQULLZHSTQP-UHFFFAOYSA-N 309.351 -0.572 0 50 DBAA CN(Cc1n[nH]c2c1CCC2)C(=O)c1cc(=O)n(C)c(=O)n1C 95506168 IMTIFQXSVOTNFV-UHFFFAOYSA-N 317.349 -0.432 0 50 DBAA C[C@@]1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C[C@@H]1O 97370522 QJNDFCNAXACHNF-SMDDNHRTSA-N 303.322 -0.380 0 50 DBAA COc1cccc(CNC(=O)[C@H](C)N2CC[C@](O)(C(N)=O)C2)c1 170607343 KLHCUKOQLVPJSC-MEDUHNTESA-N 321.377 -0.378 0 50 DBAA O=C(CN1CCS(=O)(=O)C[C@@H]1CO)NCC1CCCCC1 225571140 ZWZLXLVZZOCTES-ZDUSSCGKSA-N 318.439 -0.226 0 50 DBAA O[C@@H]1[C@@H](Nc2ccc(Br)cn2)OC[C@@H](O)[C@@H]1O 247959214 PKHBYYXDXDIPJE-CUJWVEQBSA-N 305.128 -0.305 0 50 DBAA CCCCc1nc(CN2C[C@H](N(C)CC(=O)O)[C@H](O)C2)no1 328604605 KHWJFXCXYKTCMX-WDEREUQCSA-N 312.370 -0.026 0 50 DBAA CCN1CCN(C(=O)CN2CCOCC2)C[C@H]1c1ncc[nH]1 328642715 YLCUQLJADXIKBQ-ZDUSSCGKSA-N 307.398 -0.053 0 50 DBAA CCc1c(C)nn(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c1C 584887222 QSUATFURAOHCNO-VXGBXAGGSA-N 315.395 -0.664 0 50 DBAA COc1ccc(S(=O)(=O)N2CC(S(N)(=O)=O)C2)c(C)c1 585114555 JHGKRXDCLQXILY-UHFFFAOYSA-N 320.392 -0.335 0 50 DBAA CC[C@@H]1[C@@H](C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2OC)CCN1C 630083312 OLOOQADTVXEVOW-IRCOFANPSA-N 304.412 -0.355 0 50 DBAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)O)c(F)c1)C(N)=O 761244764 SDTGESMBBYEGIK-LURJTMIESA-N 320.298 -0.559 0 50 DBAA O=S1(=O)C[C@@H](O)[C@H](NC2CCN(Cc3ccco3)CC2)C1 828870101 VWZDUVOYMQVYFI-ZIAGYGMSSA-N 314.407 -0.009 0 50 DBAA Cn1cnn(CC(=O)NC2(c3ccccc3F)COC2)c1=O 886640603 GBNMHCOLYXVKIF-UHFFFAOYSA-N 306.297 -0.237 0 50 DBAA COCc1ncc(C(=O)NC23CC(CO)(C2)O[C@H]3C)c(O)n1 1875331330 FLTKUEMNTFKADT-AHOQVSSZSA-N 309.322 -0.259 0 50 DBAA CO[C@H]1C[C@@H](N(C)c2ncnc3c2ncn3C(CO)CO)C1 2325759808 WKEXRSUYWUNVHL-JGZJWPJOSA-N 307.354 -0.034 0 50 DBAA NC(=O)CNC(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1F 72151302 GSWBMHRNUJQOST-LBPRGKRZSA-N 322.340 -0.882 0 50 DBAA Cc1n[nH]c(C)c1CCC(=O)NCCS(=O)(=O)N(C)C 96140940 NRBNVAWVYFWSMG-UHFFFAOYSA-N 302.400 -0.033 0 50 DBAA CC(=O)N1CCN(CCC(=O)Nc2nccs2)C[C@@H](O)C1 97553387 UMVIQFTTZWPMCX-LLVKDONJSA-N 312.395 -0.003 0 50 DBAA CS(=O)(=O)NC(=O)CCNC(=O)COc1ccccc1 170614384 SGZNYWMWAZUFOD-UHFFFAOYSA-N 300.336 -0.353 0 50 DBAA CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)CCC(F)(F)F)C1 343183048 LKOOSABQWGQGHQ-BQBZGAKWSA-N 304.290 -0.157 0 50 DBAA Cc1cnc(C)c(N2CCN(C(=O)NCCOCCO)CC2)n1 426505853 QYBOIPXMPNGMGK-UHFFFAOYSA-N 323.397 -0.066 0 50 DBAA Cc1noc(C)c1S(=O)(=O)NCCSc1nnnn1C 670450289 FNHNYIDCRRYVCW-UHFFFAOYSA-N 318.384 -0.114 0 50 DBAA CCCN1CCC[C@H](NS(=O)(=O)N2CCN(C)CC2)C1 822922727 NTKSMMPKWZOZRF-ZDUSSCGKSA-N 304.460 -0.057 0 50 DBAA Cn1c(O)ncc(CC(=O)N2CCC[C@]23CCCNC3=O)c1=O 2356134518 QIOYGKMOBUCJRU-HNNXBMFYSA-N 320.349 -0.700 0 50 DBAA CC(=O)N[C@@H]1CCN(c2cc(N3CCOCC3)nc(N)n2)C1 65393645 KDGPBMORCYTKOX-LLVKDONJSA-N 306.370 -0.390 0 50 DBAA COCCN1CCC[C@](O)(CN(C)Cc2noc(C)n2)C1=O 67726641 MHCVZBHIXQELBT-AWEZNQCLSA-N 312.370 -0.190 0 50 DBAA CCNc1ncc(C(=O)N2C[C@@H](N)C[C@H]2C(=O)NC(C)C)cn1 67909342 TYONSQXZTFYZGV-RYUDHWBXSA-N 320.397 -0.025 0 50 DBAA COCC(=O)N1CCCN(C(=O)[C@@H]2NCCc3[nH]cnc32)CC1 72429532 CABWMMLSWLGNPF-CQSZACIVSA-N 321.381 -0.696 0 50 DBAA NC(=O)c1cc2c(nc1N1CC[C@]3(CC(=O)NC3=O)C1)CCC2 82096390 ONWPADDCHXFACF-INIZCTEOSA-N 314.345 -0.088 0 50 DBAA CC(=O)c1cnc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)nc1C 95357031 MJSCWKVUWVBYQT-GJZGRUSLSA-N 319.409 -0.215 0 50 DBAA Cc1nc(CN2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)O)C2)n[nH]1 96139588 ZQOWVBONAWRCIO-HZMBPMFUSA-N 322.369 -0.387 0 50 DBAA O=S(=O)(N1CCOCC1)N1CC[C@@](O)(C(F)(F)F)C1 170051785 BLIBXGAHGRUQQH-QMMMGPOBSA-N 304.290 -0.438 0 50 DBAA CCC(=O)N[C@@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1 225523285 FCVJVJFLGXCOCD-WDEREUQCSA-N 302.396 -0.062 0 50 DBAA Cc1oc(C(=O)N(CC(=O)O)C2CC2)cc1S(N)(=O)=O 268937326 HJFZDLDNEAVVAA-UHFFFAOYSA-N 302.308 -0.075 0 50 DBAA CCn1ncc(CNS(=O)(=O)c2cnc(O)nc2O)c1C 823608739 VERZVWXSPUALJE-UHFFFAOYSA-N 313.339 -0.109 0 50 DBAA Cc1n[nH]c(C)c1CNC(=O)CN(C)[C@H]1CCS(=O)(=O)C1 827825734 FLWIMZXWRGNMBS-NSHDSACASA-N 314.411 -0.238 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1ccn(C)c(=O)c1)C2 952851713 SRIBNRZXXSASKN-WBMJQRKESA-N 319.361 -0.390 0 50 DBAA CN(C[C@@H](O)CN1CCC[C@H](N2CCNCC2=O)C1)C1CC1 952877003 KGFZWUSUQQEJAF-LSDHHAIUSA-N 310.442 -0.662 0 50 DBAA O=S1(=O)C[C@H](O)[C@@H](NC2CCN(Cc3ccco3)CC2)C1 1615684773 VWZDUVOYMQVYFI-KBPBESRZSA-N 314.407 -0.009 0 50 DBAA Cn1nnc([C@H]2CN(c3ccc(S(C)(=O)=O)cn3)CCO2)n1 2356147581 CXMYCHHSMOZXEX-SNVBAGLBSA-N 324.366 -0.414 0 50 DBAA NC(=O)CNc1ncnc2c1CCN(C(=O)c1cccnc1)C2 71749136 KFHPARRFWOIGRK-UHFFFAOYSA-N 312.333 -0.033 0 50 DBAA COC(=O)C1=NN[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 100544199 PPODHPANTJLWHP-ZJUUUORDSA-N 303.274 -0.315 0 50 DBAA CCC(=O)N[C@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 225523253 FCVJVJFLGXCOCD-MNOVXSKESA-N 302.396 -0.062 0 50 DBAA O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1C[C@H](O)CN1 299744354 SCPCUPDLNSGWHD-HOTGVXAUSA-N 319.405 -0.142 0 50 DBAA Cc1c([C@@H]2[C@@H](C(=O)N3CC(=O)N(C)C3)CC(=O)N2C)cnn1C 330350301 KXKBNSZXCAADJI-HZMBPMFUSA-N 319.365 -0.494 0 50 DBAA O=C1CCc2cc(S(=O)(=O)N[C@@H]3CNC[C@H]3O)ccc2N1 534589062 WKCFNSPUSZFGJO-VXGBXAGGSA-N 311.363 -0.818 0 50 DBAA O=C1C[C@](C(=O)N[C@@H]2C[C@H](O)[C@H](O)C2)(c2ccccc2)CN1 1363643166 VXEYCHXEJPVACQ-OQMKEHIESA-N 304.346 -0.555 0 50 DBAA Nc1nccnc1C(=O)NC[C@@H](O)CNC(=O)[C@H]1CC12CC2 1433252667 ZXAIMYCDAGDXSA-DTWKUNHWSA-N 305.338 -0.934 0 50 DBAA CC(C)[C@H]1CN(C(=O)Cn2ccc(O)nc2=O)C[C@@H]1C(=O)O 1565507303 HGJXKCQZXICPFZ-ZJUUUORDSA-N 309.322 -0.236 0 50 DBAA Nc1nc(Cl)cc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 44135617 LIDWXUGNGGWNEU-MGUDNFKCSA-N 300.702 -0.722 0 50 DBAA in-vitro CNS(=O)(=O)CCNC(=O)CSc1nnc(C)s1 55344239 CFSRIUDCTKFFNT-UHFFFAOYSA-N 310.426 -0.396 0 50 DBAA COC(=O)C1(O)[C@@H]2C=C[C@@H]3C2C2[C@H]1C=C[C@H]2C3(O)C(=O)OC 247837356 MREKMNNFCOLKQB-MUEFXOHCSA-N 306.314 -0.341 0 50 DBAA N=C(O)N[C@@H](CO)C(=O)N1CCN(c2ccc(F)cn2)CC1 330699500 HJZXRHIXBSKWRR-JTQLQIEISA-N 311.317 -0.687 0 50 DBAA CN1CC[C@H](N2CCC(NC(=O)c3ccncn3)CC2)C1=O 333427238 KHMNKWJFJJEVCY-ZDUSSCGKSA-N 303.366 -0.099 0 50 DBAA Cn1cncc1CN[C@@H]1CCCN(CCN2CCOCC2)C1=O 369972848 IELZTIXTQBZVAG-OAHLLOKOSA-N 321.425 -0.167 0 50 DBAA CN(C)C(=O)N1CCN(CCNS(C)(=O)=O)C(C)(C)C1 408133983 RQQXJZRFWXBKNR-UHFFFAOYSA-N 306.432 -0.387 0 50 DBAA O=C(Cn1ccc([C@H]2CCCNC2)n1)NCCn1cncn1 426739571 BHZPLKUPEIFIAZ-LBPRGKRZSA-N 303.370 -0.242 0 50 DBAA CCS(=O)(=O)N1CCC[C@H](C(=O)N2CC([C@@H](C)O)C2)C1 585131580 ZQSKIFHOUAJCKM-MNOVXSKESA-N 304.412 -0.113 0 50 DBAA COc1cc(S(=O)(=O)N2CCN(C)C[C@@H]2CO)sn1 717792030 JIGKDJQPUDFXAJ-MRVPVSSYSA-N 307.397 -0.551 0 50 DBAA Cn1nc(C(N)=O)c2c1CCN(C[C@@H](O)C1CCNCC1)C2 1857682883 UXWJAUXOHFCRMT-CYBMUJFWSA-N 307.398 -0.762 0 50 DBAA COC(=O)c1cnc(N2C[C@@H]3OCCC(=O)N(C)[C@H]3C2)cn1 1857716901 ITMVJTLBDWRXKV-QWRGUYRKSA-N 306.322 -0.301 0 50 DBAA Cc1nc(NC(=O)N2CCN(CC(=O)N(C)C)CC2)nn1C 48080835 QMRFAXRXRPCUHV-UHFFFAOYSA-N 309.374 -0.639 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cn1nc2ccccc2n1 67946336 UNMFDPPPCXYJMW-SKDRFNHKSA-N 302.338 -0.895 0 50 DBAA O=C1CN(CC(=O)N2CCC3(CC2)OCCC[C@@H]3O)C(=O)N1 91585614 ZTHCTEXVIJLGQL-JTQLQIEISA-N 311.338 -0.929 0 50 DBAA Cc1nc[nH]c1C(=O)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 92062046 FCMYNVWVHPRMLL-CHWSQXEVSA-N 308.382 -0.269 0 50 DBAA CCN1CC[C@@H]2[C@H](C1)OCCN2C(=O)[C@H](C)S(C)(=O)=O 253416401 REKONRYUGMSTPP-TUAOUCFPSA-N 304.412 -0.259 0 50 DBAA O=C(CN1CCCC[C@@H](O)C1=O)Nc1cc2n(n1)CCCC2 644478147 GDLKMCKOGKNSDV-GFCCVEGCSA-N 306.366 0.531 0 50 DBAA CN(C)C1=NC2(CCN(c3nccnc3N(C)C)CC2)C(=O)N1 1704338222 PHYJCCAHIJEASH-UHFFFAOYSA-N 317.397 -0.071 0 50 DBAA CN1CCn2nc(C(=O)NCCCN3CCCC3=O)cc2C1=O 1857680943 YNQJDGUIYZWRLD-UHFFFAOYSA-N 319.365 -0.289 0 50 DBAA CN(C)c1nc2c(c(=N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)[nH]1)CCCC2 1857684326 JAESCIQIYITBOP-AAVRWANBSA-N 320.393 -0.218 0 50 DBAA CO[C@@H]1O[C@H]([C@H](O)CO)[C@H](OC)[C@H]1NC(=O)c1ccccc1 4530832 LVPAHMMAVYGZDM-FTQJZPFOSA-N 311.334 -0.476 0 50 DBAA C[C@@H]1CCNC[C@H]1NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 186666846 KKTKIRFSZYKZSJ-ZWNOBZJWSA-N 316.361 -0.196 0 50 DBAA Cc1ccnn1CCN1CCN(S(=O)(=O)N(C)C)CC1 252488614 IVNVOFIYAYLKQU-UHFFFAOYSA-N 301.416 -0.384 0 50 DBAA CC(C)n1nccc1S(=O)(=O)NCCN1CCNCC1 534658232 JCQVBQHBCYKCQV-UHFFFAOYSA-N 301.416 -0.353 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C3(OC)CCC3)C2)C1 888098823 VXRRFYLQQUEPDO-SNVBAGLBSA-N 309.366 -0.639 0 50 DBAA Cn1nnc2c(S(=O)(=O)N[C@H]3COCC[C@@H]3O)cccc21 1565505808 ZEHPZOZSQNHMRN-WPRPVWTQSA-N 312.351 -0.604 0 50 DBAA C[C@H]1CN(C(=O)C(=O)N2C[C@@H]3CCO[C@]3(CN)C2)C[C@@H](C)N1C 1875306965 RJDPNBHLMJLYAT-RSUWNVLCSA-N 324.425 -0.886 0 50 DBAA NC(=O)CCN(CCC(N)=O)S(=O)(=O)c1ccc(N)cc1 2240175 ZHZLFUXAZNZHIH-UHFFFAOYSA-N 314.367 -0.990 0 50 DBAA O=C1c2ccccc2[C@@]2(O)Nc3nc4nonc4nc3N[C@]12O 4996188 WITDNUSDJYHSKF-STQMWFEESA-N 312.245 -0.420 0 50 DBAA O=S1(=O)C[C@@H]2[C@H](C1)NCCN2c1ccnc(N2CCCC2)n1 77299816 NDYANJZWZPCYRH-NWDGAFQWSA-N 323.422 -0.348 0 50 DBAA CN(C)S(=O)(=O)c1ccc(CNC[C@]2(O)CCNC2)cc1 77488176 DXGFPWCHVDVMLY-AWEZNQCLSA-N 313.423 -0.249 0 50 DBAA CN1C(=O)C[C@H](C(=O)O)C12CCN(C(=O)c1ccn[nH]1)CC2 91416899 CSQLMJVIVHETMM-SECBINFHSA-N 306.322 -0.053 0 50 DBAA O=C1NCCC[C@@]12CCN(S(=O)(=O)N1CCOCC1)C2 91433907 ACKXLDNXZFGNHG-LBPRGKRZSA-N 303.384 -0.835 0 50 DBAA CS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H](CN)c2ccccc2)C1 237398504 WJUGQAPLRPGIED-STQMWFEESA-N 311.407 -0.121 0 50 DBAA CCc1ncc(S(=O)(=O)N2CCOC[C@@H](C(=O)O)C2)[nH]1 700458895 JINLHSFXXXJOMY-QMMMGPOBSA-N 303.340 -0.306 0 50 DBAA COc1ccc(CC(=O)O)cc1S(=O)(=O)NCC(=O)O 919954786 UFPWONROLYJYDT-UHFFFAOYSA-N 303.292 -0.315 0 50 DBAA O=C(O[C@H]1CCOC1)N1CCO[C@@H](CN2CCOCC2)C1 952877678 SXQDHSNQTJBEIB-STQMWFEESA-N 300.355 -0.055 0 50 DBAA COCCN(C)CC(=O)N1C[C@H](O)[C@H](Cc2cc(C)no2)C1 1704354041 XIAGUVQBPOETGI-OCCSQVGLSA-N 311.382 -0.077 0 50 DBAA N=c1nc(C2CCN(C(=O)[C@H]3CC[C@@H](O)[C@H](N)C3)CC2)[nH][nH]1 1857723329 AGDGWOYVKUETRG-HBNTYKKESA-N 308.386 -0.588 0 50 DBAA Cc1[nH]nc(O)c1CC(=O)N1CCO[C@@H](c2nnnn2C)C1 2356143294 BNIOZBLBWOIVHK-SECBINFHSA-N 307.314 -0.910 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)NCCOC)ccc1OC 8475979 XPPIHYWYFSPWGM-UHFFFAOYSA-N 302.352 -0.021 0 50 DBAA CN1C(=O)c2ccc(C(=O)N3CCO[C@@H](C(=O)O)C3)cc2C1=O 263028870 UHYDVWLNXDGWCG-LLVKDONJSA-N 318.285 -0.162 0 50 DBAA Cc1oc(C(=O)N2CCC[C@@H]2C(=O)O)cc1S(N)(=O)=O 263251364 DXPBYXHLMCOJNQ-SSDOTTSWSA-N 302.308 -0.075 0 50 DBAA CNC(=O)[C@H]1CN(C(=O)N[C@@H](CCOC)COC)CCO1 358380623 QQVZAAFWLRBRLT-WDEREUQCSA-N 303.359 -0.806 0 50 DBAA CCCn1[nH]cc/c1=N\C(=O)CN1CC[C@](C)(NCC(=O)O)C1 583622880 AKFPVMYLZCAQJR-BRFSQIRFSA-N 323.397 -0.208 0 50 DBAA C[C@@H]1CN(C(=O)Cn2nc3cnccn3c2=O)CC(C)(C)O1 901532650 DFGLTYCQDXGWGR-SNVBAGLBSA-N 305.338 -0.083 0 50 DBAA Cc1nn(C)c2nc(N[C@H]3CS(=O)(=O)C[C@@H]3O)sc12 1565529818 CAHATESWPRDNMV-BQBZGAKWSA-N 302.381 -0.092 0 50 DBAA O=C(N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1cnc2ccccc2n1 1875245203 PEMQMAQVELWMOZ-REWJHTLYSA-N 301.302 -0.113 0 50 DBAA COCCN1CCC[C@@](O)(CN(C)Cc2nc(C)no2)C1=O 67491247 VWFCGDIVWCBGDG-CQSZACIVSA-N 312.370 -0.190 0 50 DBAA O=C(NCCCc1nnn[nH]1)c1cn(C[C@H]2CCCO2)nn1 72164345 JMJNTXJUXPBYTR-SECBINFHSA-N 306.330 -0.667 0 50 DBAA O=C(NCc1nnnn1-c1ccccc1)[C@@H]1NCCc2[nH]cnc21 72436325 QSIHMRLHHQIMNX-CQSZACIVSA-N 324.348 -0.111 0 50 DBAA CCN1CC[C@@H]2[C@@H](C1)OCCN2C(=O)CN(C)S(C)(=O)=O 252483427 FBMRPWGSMRQBBV-VXGBXAGGSA-N 319.427 -0.801 0 50 DBAA Cc1ccccc1CCNC(=O)CN1CCC[C@](O)(C(N)=O)C1 286103363 ILIJLDHHRFXHPP-QGZVFWFLSA-N 319.405 -0.034 0 50 DBAA C[C@H]1CN(C(=O)c2cn(Cc3ccccn3)nn2)C[C@H](CO)O1 331515903 PPOOENZUXNUEKE-WCQYABFASA-N 317.349 -0.057 0 50 DBAA Cc1nc2ccnn2cc1C(=O)N[C@@H]1CCC(=O)N(C)C1=O 333385947 CEDMUCJMUILQEN-SNVBAGLBSA-N 301.306 -0.085 0 50 DBAA Cn1nccc1COCC(=O)N[C@H]1C[C@@H](O)[C@@H]1n1cccn1 888079296 UCOMLXQKLYVCES-OUCADQQQSA-N 305.338 -0.376 0 50 DBAA Cc1ncc(C(=O)N2CCN([C@@]3(C(=O)O)CCOC3)CC2)[nH]1 888102654 DERGFBMSKONYMX-AWEZNQCLSA-N 308.338 -0.280 0 50 DBAA CO[C@@H]1C[C@H](CNC(=O)c2ncnn2C)N(c2ccncn2)C1 952886462 AAJUPGNAAIPYNU-GHMZBOCLSA-N 317.353 -0.371 0 50 DBAA CCc1ncc(S(=O)(=O)N2CC[C@]3(CNC(=O)CO3)C2)[nH]1 1772806618 ZBXDZFLFIYLKLN-LBPRGKRZSA-N 314.367 -0.748 0 50 DBAA NC(=O)COc1cccc(CN2C[C@@H]3[C@@H](C2)C3(CO)CO)c1 1772809257 QTADXYKQGQFEJH-ZIAGYGMSSA-N 306.362 -0.417 0 50 DBAA Cc1cc(C)n(CC(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)c(=O)n1 1940198319 FLIHHGLBZGDWGG-KBPBESRZSA-N 320.393 -0.351 0 50 DBAA CCOC(=O)Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O 369904 RDVPHOBBCVPZBP-UHFFFAOYSA-N 310.335 -0.435 0 50 DBAA Cc1cn([C@@H]2CC[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O 1610272 WVNRRNJFRREKAR-SFYZADRCSA-N 306.211 -0.368 0 50 DBAA CC(C)c1nc(CN(C)C(=O)c2cc(=O)n(C)c(=O)n2C)no1 82157803 MBYZAHNSYKNISL-UHFFFAOYSA-N 321.337 -0.137 0 50 DBAA COCC(=O)N1CCN(C)C[C@H]1C(=O)N1CCc2[nH]cnc2C1 95384601 VZPVAQPJQBOCTQ-ZDUSSCGKSA-N 321.381 -0.917 0 50 DBAA C[C@@H](Cn1cncn1)C(=O)N1CCc2c(O)nc(N)nc2C1 299765245 KSLHDQWLRXCZRQ-QMMMGPOBSA-N 303.326 -0.423 0 50 DBAA O=c1nc(CCNS(=O)(=O)c2cn3c(n2)CCCC3)[nH]o1 368075324 QESKHFVXNQOHKA-UHFFFAOYSA-N 313.339 -0.583 0 50 DBAA Cc1n[nH]c(C)c1[C@@H]1COCCN1C(=O)CN1CCOCC1=O 370497501 CETKOWTZXPRXDU-LBPRGKRZSA-N 322.365 -0.215 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)N2CC(CN(C)C)C2)o1 615512926 KSMZLPLBPPCYLI-UHFFFAOYSA-N 301.368 -0.179 0 50 DBAA CNC(=O)C[C@@]1(O)CCCN(Cc2cnc(N(C)C)n2C)C1 643757708 UEMNCHKPEYGSPR-HNNXBMFYSA-N 309.414 -0.051 0 50 DBAA Cc1ccc(CN2CC(N3C[C@H](C(=O)N(C)C)CC3=O)C2)nn1 685940821 JDPYDSGBORFMAA-GFCCVEGCSA-N 317.393 -0.094 0 50 DBAA C=CC(=O)N(C)CC(=O)Nc1ccn(CCN2CCOCC2)n1 1118877150 BAHXYRCGVHOKAC-UHFFFAOYSA-N 321.381 -0.202 0 50 DBAA CN(C)[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)CCN(C)S(C)(=O)=O 1565529573 URSJXAPIGDYKNW-RYDUCSDGSA-N 319.427 -0.898 0 50 DBAA O=C(CCc1nnnn1-c1ccccc1)N[C@H]1CCCNC1=O 2325839273 NVHACWQQDKJCOJ-LBPRGKRZSA-N 314.349 -0.010 0 50 DBAA CN(C(=O)N[C@H]1CCS(=O)(=O)C1)[C@]1(C)CCS(=O)(=O)C1 4110802 RTFONLDTXSYBBT-GXSJLCMTSA-N 324.424 -0.608 0 50 DBAA COC(=O)C1(C(=O)OC)[C@@H](C)[C@@H](C)C1(C(=O)OC)C(=O)OC 22015338 SNSUVLVXDKXNPF-OCAPTIKFSA-N 316.306 -0.063 0 50 DBAA CN1C[C@@]2(CCN(C(=O)CCc3ccc(=O)[nH]n3)C2)OC1=O 72146008 DNXFXIWNVLDTJR-CQSZACIVSA-N 306.322 -0.244 0 50 DBAA CCc1nccn1CC(=O)N1CCNC[C@H]1C(=O)N1CCCC1 72163041 MHWKLIUDFBESNA-ZDUSSCGKSA-N 319.409 -0.132 0 50 DBAA C[C@@H](NC(=O)Cn1cnnn1)c1nc(-c2ccccn2)no1 223747712 OVJWGXAVXWHJAV-MRVPVSSYSA-N 300.282 -0.005 0 50 DBAA C[C@@H]1C[C@@H](C(=O)O)CN(C(=O)CN2C(=O)NC(=O)C2(C)C)C1 263366387 UACXOCCOJNPPDD-RKDXNWHRSA-N 311.338 -0.114 0 50 DBAA CN1C[C@@H](C(=O)N2CCC[C@](O)(Cn3ccnn3)C2)CC1=O 284975019 YHHORYDQVCRRAA-SMDDNHRTSA-N 307.354 -0.890 0 50 DBAA CN1CC[C@H]2OCCN(S(=O)(=O)c3ccnn3C)[C@H]2C1 285069164 OMEBSTGVEAUZTP-WDEREUQCSA-N 300.384 -0.486 0 50 DBAA CCc1nc(CN2CCN(C(=O)CCn3cncn3)CC2)no1 329380009 PNNUTRAJYDPFFZ-UHFFFAOYSA-N 319.369 -0.042 0 50 DBAA CN1C[C@@H](C(=O)NC[C@H](n2cncn2)C(F)(F)F)CC1=O 633981075 AZHMWHIIOOOTRL-YUMQZZPRSA-N 305.260 -0.024 0 50 DBAA O=C(CN1CCCC[C@H](O)C1=O)Nc1cc2n(n1)CCCC2 644478150 GDLKMCKOGKNSDV-LBPRGKRZSA-N 306.366 0.531 0 50 DBAA Cn1cccc1C(=O)NC[C@H](CN)NC(=O)c1cccn1C 888096529 HQJNZPIETJEDRW-NSHDSACASA-N 303.366 -0.149 0 50 DBAA COc1cccc2c1CC[C@]2(N)C(=O)NCCN1CCNCC1 911696530 VNCNLUDTFBXKIG-QGZVFWFLSA-N 318.421 -0.183 0 50 DBAA COCCN(C)CC(=O)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704353536 ZQKJXRAPRIKMOX-TZMCWYRMSA-N 308.382 -0.583 0 50 DBAA CC(C)N1C[C@@H](C(=O)NS(=O)(=O)[C@@H]2CCOC2)CC1=O 1875258291 IXDKUXIVBFDEHO-VHSXEESVSA-N 304.368 -0.522 0 50 DBAA CCN1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 20352054 HLCRIHOHZBAXAB-UHFFFAOYSA-N 303.428 -0.178 0 50 DBAA Cc1nc(CNC(=O)c2cn(C[C@H]3CCCNC3)nn2)n[nH]1 65435900 MHFJIWBPYLJNSV-JTQLQIEISA-N 304.358 -0.366 0 50 DBAA CC[C@@H](NC(=O)CN1C(=O)CNC1=O)c1cn2cccnc2n1 95387097 NAXYXGMWYLQLDQ-SECBINFHSA-N 316.321 -0.152 0 50 DBAA NS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H]2CCOC[C@H]2O)c1 220722802 OKVCWMLAWPIEHJ-GHMZBOCLSA-N 318.326 -0.647 0 50 DBAA NC(=O)COCC(=O)N[C@@H]1COCC[C@@H]1OCC1CCC1 222554943 XDJLJNVFNPLXTD-NEPJUHHUSA-N 300.355 -0.421 0 50 DBAA O=C(COc1cncc(Cl)n1)NCCN1C(=O)CNC1=O 225414660 NYJKWROEWKWQIB-UHFFFAOYSA-N 313.701 -0.823 0 50 DBAA O=C1CC[C@@]2(CCCN(CCn3cc[nH]c3=O)C2)CN1CCO 244633507 GEFAQROICARXOS-MRXNPFEDSA-N 322.409 -0.127 0 50 DBAA CCN1CCNC(=O)[C@H]1CC(=O)NCc1ncc2c(n1)CCC2 299796221 PXFRZMUBHCAERV-CYBMUJFWSA-N 317.393 -0.208 0 50 DBAA CN(C)C(=O)CN1CC[C@@H](Nc2ncnc3[nH]cnc23)[C@H](O)C1 299798402 RUXLPEQULVJDPI-NXEZZACHSA-N 319.369 -0.712 0 50 DBAA CN1CCN(c2cc(N3C[C@@H](F)C[C@H]3CO)ncn2)CC1=O 344105156 IQCFNUDHAYISGI-QWRGUYRKSA-N 309.345 -0.336 0 50 DBAA CN(C)c1cnc(C(=O)N[C@H]2C[C@@H](O)[C@@H]2n2cccn2)cn1 888079458 PDXAVETVAXDNPL-UFGOTCBOSA-N 302.338 -0.157 0 50 DBAA Cc1ocnc1C(=O)N1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529098395 DJEXWFHJBDOAPJ-UWVGGRQHSA-N 317.367 -0.693 0 50 DBAA COC(=O)C1=NN[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]12 546374 FBRLBIDHJMXJSN-GHMZBOCLSA-N 315.285 -0.121 0 50 DBAA Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)NCc1ccco1 13815008 MYQOTXUAXHEHSJ-UHFFFAOYSA-N 303.278 -0.667 0 50 DBAA C[C@@H](NS(C)(=O)=O)C(=O)NCc1nnc2n1CCCC2 49041220 VMGUBZZLOWBIPQ-MRVPVSSYSA-N 301.372 -0.832 0 50 DBAA O=C(NCCNC(=O)C(F)(F)F)c1nc2ncccn2n1 67788995 WHXYLDWCSZRENA-UHFFFAOYSA-N 302.216 -0.467 0 50 DBAA CN(C)C[C@@]1(O)CCCN(C(=O)c2cn3c(n2)CNCC3)C1 72131022 VUVOFPVJQKBOFW-HNNXBMFYSA-N 307.398 -0.485 0 50 DBAA CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c3NCNC4=O)[C@@H]2O1 169418865 XGAAZRIVDCTFDD-YLJFRXORSA-N 310.310 -0.594 0 50 DBAA Cc1nnnn1CCC(=O)NCCc1nc(C(=O)O)cs1 218972922 UEGFKJFISFERQS-UHFFFAOYSA-N 310.339 -0.115 0 50 DBAA CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCO[C@@H](CC(=O)O)C1 227558153 SZBVVPSPTWBOBB-VHSXEESVSA-N 320.367 -0.888 0 50 DBAA COc1ccc2c(c1)OC[C@H](NC(=O)Cn1ncn(C)c1=O)C2 240555594 GWNRUELFDFFHAS-LLVKDONJSA-N 318.333 -0.290 0 50 DBAA COc1cn(CC(=O)N2CCN(C(C)=O)CC2)c(C)cc1=O 253394809 AGFHAKJICOKLBZ-UHFFFAOYSA-N 307.350 -0.144 0 50 DBAA O=S(=O)(CCn1cccn1)N[C@@H]1C[C@@H](O)C12CCOCC2 888099428 YXERTAVCVUEENH-VXGBXAGGSA-N 315.395 -0.268 0 50 DBAA N=c1ccc(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c[nH]1 1857687947 MPGIXSGOJVXHPG-AVGNSLFASA-N 306.366 -0.552 0 50 DBAA CN1C(=O)[C@H]2COC[C@@H]1CN(c1cc(-n3cccn3)ncn1)C2 1875244938 BUQCPOTZXNAUSN-NEPJUHHUSA-N 314.349 -0.044 0 50 DBAA COCC(C)(C)NC(=O)Cn1cc(C2(O)CCOCC2)nn1 1875317618 FYZCBBTZKLCAJX-UHFFFAOYSA-N 312.370 -0.183 0 50 DBAA C[C@H](O)CN1CCN(CCN(C[C@H](C)O)C[C@H](C)O)CC1 393842 CVGZYBYVLMNLGK-KKUMJFAQSA-N 303.447 -0.952 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CN(C)Cc1cccnc1 67678622 HDUVSGCPWYYTTD-STQMWFEESA-N 305.382 -0.812 0 50 DBAA Nc1nc2c(s1)CN(C(=O)CC[C@@H]1NC(=O)NC1=O)CC2 91351167 WAHSQJPTTBAESB-ZETCQYMHSA-N 309.351 -0.402 0 50 DBAA Cc1ccc2nc(C(=O)N3CCNC(=O)[C@@H]3CCO)cn2c1 97775871 UEEAQDAXWLSXIC-LBPRGKRZSA-N 302.334 -0.034 0 50 DBAA COCC[C@@H](CO)NC(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 334022689 YVVHPQGWNLVWJE-QWRGUYRKSA-N 323.415 -0.893 0 50 DBAA CCS(=O)(=O)N[C@@H](C)C(=O)N1CCNC(=O)[C@H]1CC(C)C 408523038 ODGWKCDCZGHKGV-WDEREUQCSA-N 319.427 -0.313 0 50 DBAA CN1CC(=O)N(c2cccc(NC(=O)NC[C@H](O)CO)c2)C1=O 426716892 OEBSPBKXCWYCRY-NSHDSACASA-N 322.321 -0.440 0 50 DBAA CN(CC(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2)Cc1ccccn1 1875240977 MEYXBUBECOCAMJ-OCCSQVGLSA-N 318.377 -0.513 0 50 DBAA O=C1C[C@H](C(=O)NCc2ccccc2)NC(N2CCOCC2)=N1 9227044 WFLDCIKADDYFLF-CYBMUJFWSA-N 316.361 -0.121 0 50 DBAA NC(=O)c1cccnc1N1CCN(C(=O)[C@H]2CCCN2)CC1 237944071 QQIDIXRJZMROCG-GFCCVEGCSA-N 303.366 -0.419 0 50 DBAA CCN1CCC[C@H](C(=O)NCc2nc(N)nc(N(C)C)n2)C1 426472706 HZPYSBHFEYJDOB-JTQLQIEISA-N 307.402 -0.132 0 50 DBAA CN1C(=O)CO[C@H](C(=O)N2CCO[C@@H]3C[C@H]32)[C@H]1c1cccnc1 622876953 WORYTSZTSNLHCV-GBOPCIDUSA-N 317.345 -0.020 0 50 DBAA C[C@H]1CN(S(=O)(=O)C[C@H]2CN(C)CCO2)C[C@@H](C)N1C 632373060 MUZCKRNFZMYRGP-FRRDWIJNSA-N 305.444 -0.329 0 50 DBAA CN1CCO[C@H](CS(=O)(=O)N2C[C@@H]3CC[C@H](O)C[C@H]3C2)C1 632460146 UWCWZNJGSXFVQF-XUXIUFHCSA-N 318.439 -0.260 0 50 DBAA Cn1nnnc1[C@@H]1CN(C(=O)c2n[nH]c3c2CCC3)CCO1 2100482652 OUHUFMYCXIQHHZ-JTQLQIEISA-N 303.326 -0.364 0 50 DBAA CCOC(=O)C[C@H]1C(C(=O)OCC)=[N+]([O-])O[C@@H]1C(=O)OCC 2274549 AIRYSWPEBMSEHV-KWQFWETISA-N 317.294 -0.053 0 50 DBAA COCCN1CCC[C@](O)(CN(C)Cc2cnc(N)nc2)C1=O 67790294 XDBOODKLXREFPP-HNNXBMFYSA-N 323.397 -0.510 0 50 DBAA O=C(CNS(=O)(=O)c1cccs1)NC[C@@H]1C[C@H](F)CN1 82160679 GETJJYDNZUCZKY-IUCAKERBSA-N 321.399 -0.157 0 50 DBAA Cn1c(=O)c(C(=O)N2CC[C@@](C)(O)[C@@H](O)C2)nc2ccccc21 96150292 OHLQFTBLOQCBIU-BLLLJJGKSA-N 317.345 -0.109 0 50 DBAA CN1CCc2n[nH]c(C(=O)N3CCN4CCN(C)C[C@H]4C3)c2C1 106703318 LCMFLCLIENVMSN-LBPRGKRZSA-N 318.425 -0.531 0 50 DBAA CN1CC[C@H](C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)CC1=O 252668943 FZNCBPNPXDOSOH-MELADBBJSA-N 309.410 -0.088 0 50 DBAA O=C(O)[C@H]1CN(C(=O)CS(=O)(=O)C2CCCC2)CCO1 262949470 IMTBWGVWYDDNSG-SNVBAGLBSA-N 305.352 -0.344 0 50 DBAA Cn1cc(N2CCN(C(=O)[C@H]3CCc4nn[nH]c4C3)CC2)cn1 329028157 OTCVVTOEBUQFEQ-NSHDSACASA-N 315.381 -0.008 0 50 DBAA OCCOc1cncc(N2CCC[C@@H](n3cc(CO)nn3)C2)n1 338762568 VUVVXHYZNIZMBL-GFCCVEGCSA-N 320.353 -0.227 0 50 DBAA Cn1c(C(=O)N2CCO[C@H](C(N)=O)C2)cc2ccccc2c1=O 377124422 FCCKJHMSWRROLV-ZDUSSCGKSA-N 315.329 -0.135 0 50 DBAA CNS(=O)(=O)CCNC(=O)c1nc(N)nc2c1CCCC2 952873677 YHWMLPLUYKBENX-UHFFFAOYSA-N 313.383 -0.783 0 50 DBAA Cn1cc(-n2nc(CC(N)=O)nc2-c2cccc3nn[nH]c23)cn1 1857679125 XLZDSRORDQDEJD-UHFFFAOYSA-N 323.320 -0.033 0 50 DBAA O=S1(=O)CC[C@@H](CCS(=O)(=O)NCCc2cnc[nH]2)C1 1857683242 SUAFCOQUURVXSA-JTQLQIEISA-N 321.424 -0.304 0 50 DBAA CN(C)CCNC(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)c2ccc[nH]2)C1 1875245018 GPTPICYULHKOHE-DRZSPHRISA-N 308.382 -0.438 0 50 DBAA O=C(O)c1c(S(=O)(=O)NCCO)sc2c1CCNC2 67833708 SNAJXYUSYCMFAW-UHFFFAOYSA-N 306.365 -0.637 0 50 DBAA COC[C@@H](N)C(=O)N1CCCn2nc(CCC(=O)O)cc2C1 72438731 WPFNLCXSFMIJNW-GFCCVEGCSA-N 310.354 -0.394 0 50 DBAA CN1C[C@@H]2CN(C(=O)CCNC(=O)c3ccco3)CCN2C1=O 239351898 AAKKVNCAFMRECH-LLVKDONJSA-N 320.349 -0.022 0 50 DBAA O=C(CCN1C[C@H](O)C[C@H]1CO)NC(=O)NCc1ccccc1 274149901 IPBNGWVJAWPHQO-UONOGXRCSA-N 321.377 -0.170 0 50 DBAA O=C(N[C@H]1COC[C@@H]1N1CCOCC1)C1(Cn2cccn2)CC1 534661234 TYOIQAPRQXEFNY-KBPBESRZSA-N 320.393 -0.121 0 50 DBAA NCCOc1cccc(CC(=O)N2CC[C@H](CO)[C@@H](O)C2)c1 1857717195 NHVCCWIGAZLORT-HIFRSBDPSA-N 308.378 -0.232 0 50 DBAA Cn1[nH]cnc1=NCCNC(=O)[C@@H]1CC(=O)OC12CCCC2 2356156071 PWXDUEXMNAJXLZ-JTQLQIEISA-N 307.354 -0.359 0 50 DBAA CO[C@H]1C[C@@H](O)C12CCN(S(=O)(=O)N1CCOCC1)CC2 91364415 IRXXZJDAAMQDJD-NEPJUHHUSA-N 320.411 -0.575 0 50 DBAA CNS(=O)(=O)CCn1cc(-c2cnc(COC)nc2)nn1 91845470 XZJOMWDCQPKMLE-UHFFFAOYSA-N 312.355 -0.569 0 50 DBAA Cn1ccnc(NC[C@H]2CN(Cc3cscn3)CCO2)c1=O 328631140 KCMNEESOZUIMMO-LBPRGKRZSA-N 321.406 0.550 0 50 DBAA O=C(CN1CCCC[C@H](O)C1=O)NC1(CO)CCOCC1 644420835 MWVHVKDSQLDZLS-NSHDSACASA-N 300.355 -0.983 0 50 DBAA COc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H]2O)cc1OC 699962505 LOOPOCUQHJOKQK-UWVGGRQHSA-N 302.352 -0.685 0 50 DBAA Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)N[C@H]1CNC[C@@H]1O 1565511824 JSBJVCPQDJNHLV-IUCAKERBSA-N 313.335 -0.959 0 50 DBAA COc1cccc2c1CC[C@]2(N)C(=O)N1CCN(CCO)CC1 1775961290 OEJNNLBHGQFLHB-QGZVFWFLSA-N 319.405 -0.068 0 50 DBAA CC(C)N1CCNC(=O)[C@H]1CC(=O)N1C[C@H]2C[C@H](O)C[C@H]2C1 1775979500 JCKNPSHQUAOYFV-ZOBORPQBSA-N 309.410 -0.185 0 50 DBAA Cc1ccc(C(=O)NCC(=O)NC[C@]2(C)NC(=O)NC2=O)cc1 1875328425 QWXBEVZPSYWWJW-HNNXBMFYSA-N 318.333 -0.561 0 50 DBAA COC(=O)C(C)(C)CS(=O)(=O)N1CCN2C(=O)NC[C@H]2C1 408179933 KMRCZTPMKJESCD-VIFPVBQESA-N 319.383 -0.775 0 50 DBAA CCn1cc(S(=O)(=O)N[C@H]2CN(C)C[C@@H]2OC)c(C)n1 534575999 JLTDLVRMSRMPDV-QWRGUYRKSA-N 302.400 -0.181 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1S(=O)(=O)c1cccnc1 643703786 CABUAVKEQUCGJH-ZDUSSCGKSA-N 313.379 -0.003 0 50 DBAA CN1C[C@@H](CN2CCC(NS(C)(=O)=O)CC2)CCC1=O 1775979805 ZCLMECTWBXMBMT-NSHDSACASA-N 303.428 -0.132 0 50 DBAA CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1 171553 LCCLUOXEZAHUNS-YWZCALJYSA-N 307.310 -0.182 0 50 DBAA biogenic CS(=O)(=O)NCCNC(=O)CCC(=O)NC1CCCC1 55384198 XXRMDOLTCJEDPH-UHFFFAOYSA-N 305.400 -0.509 0 50 DBAA O=Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc12 63772489 WJFHBZYDHHWPRW-AIEDFZFUSA-N 307.302 -0.574 0 50 DBAA Cc1noc(C)c1CN1CCN(C(=O)[C@@H]2COCCN2)CC1 237606413 VDLALPIBPXMTJD-AWEZNQCLSA-N 308.382 -0.076 0 50 DBAA CCOC(=O)[C@@H](CNC(=O)CNC(=O)CN)Cc1ccccc1 262460281 XJRUVHVSVMEWGU-CYBMUJFWSA-N 321.377 -0.401 0 50 DBAA NC(=O)c1ncn([C@@H]2CCCN(C(=O)NC[C@H]3CCCO3)C2)n1 299740127 WDPRIOXYVVIDFP-GHMZBOCLSA-N 322.369 -0.098 0 50 DBAA CN1CC[C@H]2OCCN(C(=O)CCS(=O)(=O)N(C)C)[C@H]2C1 408066539 ZJEHUOCELMSXHG-NWDGAFQWSA-N 319.427 -0.801 0 50 DBAA CC(C)Cc1cc(C(=O)N[C@@H]2CN[C@H](C(=O)O)C2)nc(O)n1 1506396485 HIKGKNGEAAOJBZ-ONGXEEELSA-N 308.338 -0.074 0 50 DBAA CS(=O)(=O)Cc1ccc(N2C[C@H]3CNC[C@@]3(CO)C2)nc1 1772805583 PNWORPYUSFINDR-OCCSQVGLSA-N 311.407 -0.356 0 50 DBAA C[C@H]1C[C@@H](NC(=O)C23CC(CO2)C3)CN1C(=O)c1cnn[nH]1 1875343048 OFORPEQWTNIRNU-YIRRWDMUSA-N 305.338 -0.297 0 50 DBAA C[C@@H](O)CONC(=O)[C@@H]1[C@H](O)C(=O)N(C)[C@H]1c1ccccc1 1875369763 FXXGUKVRDYQIQB-IXOXFDKPSA-N 308.334 -0.395 0 50 DBAA CCOC(=O)c1[nH]c(=O)[nH]c1CSC1=NC(=O)CC(=O)N1 4903358 UUIUXSMLGJHMPL-UHFFFAOYSA-N 312.307 -0.485 0 50 DBAA CNc1ncccc1C(=O)N1CCNC[C@H]1C(=O)NC1CC1 72154055 PNVKLQUTGKTWNS-LBPRGKRZSA-N 303.366 -0.184 0 50 DBAA O=C(N[C@@H]1CCOC[C@H]1O)c1cnc2c(O)cccn2c1=O 222877958 JMRQLAYXBPIAOP-MWLCHTKSSA-N 305.290 -0.720 0 50 DBAA Cc1c(S(=O)(=O)NCCC(N)=O)cnn1-c1ccccn1 253430345 YAHRLXCXKVKWNY-UHFFFAOYSA-N 309.351 -0.271 0 50 DBAA Cn1nccc1S(=O)(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1 274162330 MTJIJQJUZMQOAQ-SECBINFHSA-N 322.412 -0.878 0 50 DBAA CCn1cc(O[C@@H]2CN(c3nccn4cnnc34)C[C@H]2O)cn1 624420749 WWKIURXOENBXNF-VXGBXAGGSA-N 315.337 -0.031 0 50 DBAA CC1CCN(S(=O)(=O)N2CC[C@]3(CNC(=O)CO3)C2)CC1 1772807313 MIXCUYUFMXUALP-ZDUSSCGKSA-N 317.411 -0.446 0 50 DBAA COC[C@@H](OC)C(=O)N1CCc2[nH]cc(C(=O)OC)c(=O)c2C1 1775999182 OYFHWSGSBISJGS-GFCCVEGCSA-N 324.333 -0.292 0 50 DBAA Cc1nn(C)c(Cl)c1CN1CCN2C(=O)CNC(=O)[C@H]2C1 65405828 ULWDCROBUKTBMG-SNVBAGLBSA-N 311.773 -0.475 0 50 DBAA O=c1c2ccccc2cnn1CCNC[C@@]1(O)CNCCOC1 77534833 FJXCFXRGCMDAIZ-MRXNPFEDSA-N 318.377 -0.663 0 50 DBAA O=C(Cn1ccnn1)N1C[C@@H](CO)C[C@H](CN2CCOCC2)C1 91410658 FBQHJQDCSXQUEL-KGLIPLIRSA-N 323.397 -0.933 0 50 DBAA Cc1ccnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1 265500550 HYLLSXXPBUWNBY-UHFFFAOYSA-N 305.382 -0.234 0 50 DBAA O=C(O)C1(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1 282626073 BTFWICBAIGJIAC-UHFFFAOYSA-N 309.307 -0.442 0 50 DBAA CN1C(=O)NCC12CCN(CC(=O)NC[C@H]1CCCO1)CC2 333680467 FDHUMNLKMCTBLB-GFCCVEGCSA-N 310.398 -0.229 0 50 DBAA O=C(NCc1nc(-c2cnccn2)n[nH]1)[C@@H]1CCS(=O)(=O)C1 426596484 KVMKGWLERYLXQS-MRVPVSSYSA-N 322.350 -0.687 0 50 DBAA Cc1oc(C(=O)N[C@@H]2CNCCC2(F)F)cc1S(N)(=O)=O 578750665 VNEDQLSQKJKSPS-SECBINFHSA-N 323.321 -0.038 0 50 DBAA CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)CCn1cnnn1 583652499 GUVJEDFRWSAFAQ-CYBMUJFWSA-N 314.349 -0.237 0 50 DBAA OC[C@]12COCCN1CCN(c1ncnc3scnc13)C2 1647633468 RPXYXMKUEIHCQK-CYBMUJFWSA-N 307.379 -0.030 0 50 DBAA Cc1ccc(C(=O)NCC(=O)NC[C@@]2(C)NC(=O)NC2=O)cc1 1875328426 QWXBEVZPSYWWJW-OAHLLOKOSA-N 318.333 -0.561 0 50 DBAA C[C@H]1CN(C(=O)C2=C3CCCN=C3NN2)C[C@@]2(CCNC2)O1 2325795160 LBECZQGWFWFAKC-BONVTDFDSA-N 305.382 -0.480 0 50 DBAA Cc1nc(=O)cc(CN2CC[C@]3(CCCN(CCO)C3=O)C2)[nH]1 91997893 MSEFWYRFSYRWTP-MRXNPFEDSA-N 320.393 -0.115 0 50 DBAA CN(C)CCN1C[C@H](C(=O)N(C)CCc2cnn(C)c2)CC1=O 95352186 WNSJQGDCXIVYOS-CQSZACIVSA-N 321.425 -0.169 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)Cn2nnc(-c3ccccc3)n2)CCO1 262984961 NNKFWNICLFYNFG-NSHDSACASA-N 317.305 -0.348 0 50 DBAA COc1ccc2c(c1)=N/C(=C(/O)N(C)[C@H]1CCS(=O)(=O)C1)C=2 334158931 DTCMRCBFVPGMHE-AKCBPTIMSA-N 322.386 -0.045 0 50 DBAA NS(=O)(=O)C[C@@H]1CCN(C(=O)NCCCn2ccnc2)C1 426551759 GNFMDLYWTOWPQR-LLVKDONJSA-N 315.399 -0.407 0 50 DBAA C[C@H]1C(=O)N(C)[C@H](C)[C@H](C)N1C(=O)[C@H]1CCS(=O)(=O)C1 585127243 UOXFJFVSQVLUPG-RCWTZXSCSA-N 302.396 -0.113 0 50 DBAA Cc1cnn(CCNC(=O)[C@H]2Cn3c(C)nnc3CN2C)c1 644357000 PRKKHCSRJIBQAO-GFCCVEGCSA-N 303.370 -0.278 0 50 DBAA C[C@H]1CN(C(=O)Cn2nnc(N)n2)CCN1Cc1ccccc1 952882138 IUMUDHSRSJXDBU-LBPRGKRZSA-N 315.381 -0.012 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccc[nH]1 1704337714 DAXDUUYWRNFZDR-GXSJLCMTSA-N 301.368 -0.349 0 50 DBAA CN=c1[nH]c(C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)cs1 1857734398 RODXMFIKAQEXIK-RNCFNFMXSA-N 308.363 -0.220 0 50 DBAA COc1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1C 2100545626 XEHLGUNHYSWDDF-JTQLQIEISA-N 319.321 -0.644 0 50 DBAA Cc1ccnc(NCCN2CC(=O)N3CC[C@@H](O)C[C@H]3C2=O)c1 65373054 UIADDCBLYKWXGH-OLZOCXBDSA-N 318.377 -0.004 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](n2cc(CN(C)C(=O)C=C(C)C)nn2)CN1 67587565 JTNVWDCXQWSBCC-OLZOCXBDSA-N 320.397 -0.148 0 50 DBAA O=P(O)(O)CCOCCOCCOCCP(=O)(O)O 68592463 QSULJYOIONNJQJ-UHFFFAOYSA-N 322.187 -0.608 0 50 DBAA O=C(O)C1CCN(S(=O)(=O)NCCCn2cccn2)CC1 126231322 LJLMHZJNUYUNMJ-UHFFFAOYSA-N 316.383 -0.096 0 50 DBAA Cn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)Cn1cnnn1 279394538 AEKMBFYCFVMYID-QWRGUYRKSA-N 322.348 -0.865 0 50 DBAA C[C@H]1CCNC(=O)[C@@H]1NC(=O)NCC1(N2CCOCC2)CC1 332690835 RZGDXDYNQPUJNA-NWDGAFQWSA-N 310.398 -0.325 0 50 DBAA Cn1nncc1S(=O)(=O)N[C@@H]1CNC[C@H]1c1ccccc1 624385087 QQVKLJMYYMVUOP-NWDGAFQWSA-N 307.379 -0.151 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cnn(C)c1C)C2 952851815 WSTLVIBHTLHPCN-ABAIWWIYSA-N 306.366 -0.047 0 50 DBAA CN1C(=O)COc2ccc(NC(=O)N[C@H]3CNCC[C@@H]3O)cc21 1565531411 FZHNIXYPXNFNTP-JQWIXIFHSA-N 320.349 -0.114 0 50 DBAA CN1CCN(c2ccc(S(N)(=O)=O)cn2)C[C@@]12CCOC2 1614923791 OTVQNBAAFKNPTQ-CYBMUJFWSA-N 312.395 -0.360 0 50 DBAA COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 17823172 KBJMFMOBQVOSQL-NXEZZACHSA-N 303.274 -0.315 0 50 DBAA CCc1noc(CN(CC)C(=O)CC[C@H]2NC(=O)NC2=O)n1 91643770 LLXAWUDTDRQPIX-MRVPVSSYSA-N 309.326 -0.031 0 50 DBAA CN(C)CCN1C[C@@H](C(=O)N(C)CCc2cnn(C)c2)CC1=O 95352187 WNSJQGDCXIVYOS-AWEZNQCLSA-N 321.425 -0.169 0 50 DBAA N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NC(=O)c1ccc(Cn2cnnn2)cc1 223359407 YIEHOMDXTHWGQA-XJFOESAGSA-N 314.349 -0.434 0 50 DBAA CCn1c(CN2CCS(=O)(=O)CC2)nnc1[C@H]1C[C@@H](N)C1 244724378 MSTCTBDESDDPIB-PHIMTYICSA-N 313.427 -0.267 0 50 DBAA CCCN(C(=O)c1cccn(C)c1=O)[C@H]1CC(=O)N(C)C1=O 283713876 ZSJGZKZDVGPWOD-NSHDSACASA-N 305.334 -0.005 0 50 DBAA CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1CC(O)(C2CC2)C1 364987722 VFRXZDFNNOJFFC-SNVBAGLBSA-N 304.412 -0.066 0 50 DBAA O=C(CNC(=O)[C@H]1CCc2nnnn2CC1)Nc1cccnc1 572726897 KLENLVKSWNWVFR-JTQLQIEISA-N 315.337 -0.225 0 50 DBAA CS(=O)(=O)NCC(=O)NCc1ccc2nsnc2c1 670451085 KDWAPUDGVIHSNI-UHFFFAOYSA-N 300.365 -0.143 0 50 DBAA CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2cn(C)nn2)cn1 818598685 PIQJSXGLBKAOOF-NWDGAFQWSA-N 306.326 -0.392 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)N[C@H]2COC[C@@H]2OC)cs1 824506572 IOFJDTPIHRIOAI-IUCAKERBSA-N 320.392 -0.200 0 50 DBAA COCc1nc2n(n1)C[C@H](NC(=O)c1cn(C)nc1OC)CC2 1875270212 PSLPIAKSVNUDRA-SECBINFHSA-N 320.353 -0.089 0 50 DBAA C=CC(=O)N1CC(C(=O)N2CCN3C(=O)N(CC)C(=O)[C@H]3C2)C1 1875387258 YDWCQTMTHBNODP-LLVKDONJSA-N 320.349 -0.874 0 50 DBAA CNC[C@@H]1CCCN(C(=O)[C@H]2CCCN2S(C)(=O)=O)C1 178335597 WAJNOYPGIMQLFN-NWDGAFQWSA-N 303.428 -0.132 0 50 DBAA CCOc1ccc(C(=O)N2CCN(S(N)(=O)=O)CC2)o1 219793063 HVTGCVOFXLUZRP-UHFFFAOYSA-N 303.340 -0.360 0 50 DBAA CCNC(=O)N1CC[C@H](NS(=O)(=O)c2ccnn2C)C1 274094896 APTVKFGQGRQSEI-VIFPVBQESA-N 301.372 -0.498 0 50 DBAA O=C1NC(=O)[C@]2(CCCN(C(=O)C(F)(F)C3(O)CCC3)C2)N1 366090006 WWPQJEFSPOCKOX-LLVKDONJSA-N 317.292 -0.263 0 50 DBAA C[C@@H]1N(C(=O)Cn2ccc(=O)n(C)c2=O)CCC12CCOCC2 371783866 NEMNYQDMXLYRIY-LBPRGKRZSA-N 321.377 -0.035 0 50 DBAA CO[C@H]1CN(S(=O)(=O)N2CCC[C@H]2C)C[C@@H]1c1cnn[nH]1 1857528690 JYGIPIQWKNQZFW-FOGDFJRCSA-N 315.399 -0.052 0 50 DBAA NC(=O)Cc1nc([C@H]2C[C@@H](N)[C@H](O)C2)n(-c2ccccn2)n1 1875251600 YYAWYBHGNYSGHF-IVZWLZJFSA-N 302.338 -0.744 0 50 DBAA C[C@@H]1CNC(=O)CCN1C(=O)c1cc(CN2CCOCC2)on1 67956252 YETTUUJZHIAXIH-LLVKDONJSA-N 322.365 -0.143 0 50 DBAA O=C(CCn1cnnn1)N[C@@H]1CC(=O)N(c2ccccc2)C1 82098243 LDKIGHFXMHPOKD-LLVKDONJSA-N 300.322 -0.015 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NCc2ncc3c(n2)CCC3)C1 92107593 XAWIJDGJVVQCOL-GFCCVEGCSA-N 317.393 -0.221 0 50 DBAA CCn1ncnc1[C@@H](NC(=O)CN1C(=O)CNC1=O)C1CC1 252509711 YTSKZEYXIVEIGB-NSHDSACASA-N 306.326 -0.583 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)CCO1 262935130 GVZICYCJRGECQV-JQWIXIFHSA-N 322.317 -0.060 0 50 DBAA Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCS(=O)(=O)C1 1776002522 ZTXNHGDMSQJCES-SNVBAGLBSA-N 323.378 -0.169 0 50 DBAA Cc1cc(=O)[nH]c(CNC(=O)CCn2c(C)cc(C)nc2=O)n1 55054071 DEAVWLOWWINFIF-UHFFFAOYSA-N 317.349 -0.042 0 50 DBAA CNC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cccc(N(C)C)c1 222260597 GQDGAAYCVPGVOG-ZDUSSCGKSA-N 318.377 -0.171 0 50 DBAA CCOc1cc(N2CCO[C@H](CN(C)CC(N)=O)C2)ncn1 275513386 CQHXRAGKTMLVGW-LLVKDONJSA-N 309.370 -0.502 0 50 DBAA COCCS(=O)(=O)N[C@H]1CCN(c2cc(C)nn2C)C1=O 362905527 IAMFUEBDTKPOOQ-JTQLQIEISA-N 316.383 -0.600 0 50 DBAA CN1C[C@]2(CCCN(C(=O)CCc3nc(O)n[nH]3)C2)OC1=O 2356157830 SRHYDRHUSOJZBD-ZDUSSCGKSA-N 309.326 -0.114 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)CN1CCCC1=O 67676264 XVUFHDSTKIXORR-NEPJUHHUSA-N 310.398 -0.595 0 50 DBAA O=C(CC[C@H]1NC(=O)NC1=O)NCc1ccc2nonc2c1 91952024 GCPWUNUBUNHKCS-SECBINFHSA-N 303.278 -0.173 0 50 DBAA Cn1c(C(=O)N2CC(c3ccccn3)C2)cc(=O)n(C)c1=O 97732659 ZCHCRPFYKPYAET-UHFFFAOYSA-N 300.318 -0.281 0 50 DBAA Cc1ccnn1CCC(=O)N[C@@H]1COCC[C@@H]1OCC(N)=O 219852960 NEFXVJBRORWOSO-NEPJUHHUSA-N 310.354 -0.643 0 50 DBAA O=C(NCCNc1nccc(C(F)(F)F)n1)[C@H]1C[C@H](O)CN1 238090646 MCNSGHDCZZSZNH-JGVFFNPUSA-N 319.287 -0.254 0 50 DBAA O=C(Cn1ccnn1)N[C@H]1C[C@@H](c2nnc(CO)n2C2CC2)C1 244724673 MYJGAQZFIJAUNG-AOOOYVTPSA-N 317.353 -0.241 0 50 DBAA C[C@H]1C[C@H](C(=O)O)CN(C(=O)CN2C(=O)NC(=O)C2(C)C)C1 263366386 UACXOCCOJNPPDD-IUCAKERBSA-N 311.338 -0.114 0 50 DBAA CN1CCN(C(=O)CN2CCCC2=O)C[C@H]1c1nccn1C 276842123 YWNWOHCUVJMSRB-LBPRGKRZSA-N 305.382 -0.142 0 50 DBAA Cn1nnc2cc(C(=O)N3CCC[C@@](O)(C(N)=O)C3)ccc21 408057158 QFVMUVBCVQNIAT-AWEZNQCLSA-N 303.322 -0.579 0 50 DBAA CN(CCCn1cccn1)C(=O)[C@@H]1CCCN(CC(N)=O)C1 952976530 RXXIMSKZRAHXCG-CYBMUJFWSA-N 307.398 -0.071 0 50 DBAA Cc1nc(N)nc(N2C[C@H](O)[C@@H](N3CCOCC3)C2)c1Cl 1506396785 NHEUOCOTZWQZBE-UWVGGRQHSA-N 313.789 -0.098 0 50 DBAA O=C1CO[C@H](C(=O)NCCc2cn[nH]c2)[C@@H](c2cccnc2)N1 1529150845 ATUPXAMMADGCQE-KGLIPLIRSA-N 315.333 -0.280 0 50 DBAA CN1CCN(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 19606933 NMWISBMYGCCDLT-UHFFFAOYSA-N 320.397 -0.929 0 50 DBAA biogenic Cc1cn(CC(=O)N(C)Cc2nncn2C(C)C)c(=O)[nH]c1=O 82097149 YDKIVMLRMQZFHL-UHFFFAOYSA-N 320.353 -0.324 0 50 DBAA NCCOCCOCCOCCOCCOCCC(=O)O 96024082 ZTYIBTVLGAIXDY-UHFFFAOYSA-N 309.359 -0.497 0 50 DBAA in-vitro CCn1ncnc1CN1CCN(c2cnn(C)c(=O)c2)CC1 216326726 KLSKDNRGECYVOL-UHFFFAOYSA-N 303.370 -0.286 0 50 DBAA O=C1CNCCN1CC(=O)N1CCC[C@H]1CN1CCCCC1 238080152 YEDDGPFLLQLYOG-AWEZNQCLSA-N 308.426 -0.105 0 50 DBAA O=C(O)[C@@H](CO)NS(=O)(=O)c1cccc2c1OCCO2 274872072 AWNVXXBXSIYIES-SSDOTTSWSA-N 303.292 -0.818 0 50 DBAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CN1C(=O)CNC1=O 299744695 UHCOJCCDJWHZJC-BBBLOLIVSA-N 309.322 -0.218 0 50 DBAA CCn1nc(C)cc1S(=O)(=O)N1C[C@@H]2NCCO[C@H]2C1 534663490 ISIHGHOELHIWTK-QWRGUYRKSA-N 300.384 -0.427 0 50 DBAA COCCCn1cnnc1CNS(=O)(=O)N(C)C(C)C 824396867 KSVJACSSLSRVKB-UHFFFAOYSA-N 305.404 -0.011 0 50 DBAA O=C1NCC[C@@H]1n1ccc(=NC(=O)N2[C@H]3CC[C@@H]2C[C@H](O)C3)[nH]1 2325828852 TUFSTLRRXUOULA-QCNOEVLYSA-N 319.365 -0.114 0 50 DBAA COC(=O)CCc1c(N2C[C@@H]3CNC(=O)[C@@H]3C2)nc(=N)[nH]c1C 2356154330 RABJANDVFZXKAQ-GXSJLCMTSA-N 319.365 -0.515 0 50 DBAA COc1cccc(CN2CCC[C@@](O)(CNCC(N)=O)C2=O)c1 67983276 UPOVNYWRRRAYKI-MRXNPFEDSA-N 321.377 -0.376 0 50 DBAA CN1C[C@H]2CN(C(=O)COc3ccc4nncn4n3)C[C@H]2C1 218980762 BKLLVICRBNUBJL-PHIMTYICSA-N 302.338 -0.477 0 50 DBAA CCc1occc1C(=O)N1CCN(C(=O)Cn2cnnn2)CC1 280646672 CYRQQGJRMCEBBF-UHFFFAOYSA-N 318.337 -0.187 0 50 DBAA CCN1CCC(NC(=O)CN2CCC[C@@](O)(C(=N)O)C2)CC1 330589025 XYNBYHAYCABNGG-HNNXBMFYSA-N 312.414 -0.051 0 50 DBAA CNS(=O)(=O)C[C@H]1CCCN1c1ncnc2c1cnn2C 674247858 BAOXMLMEWSYUJE-SECBINFHSA-N 310.383 -0.119 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cncc(C)c3)C2)C1 685943336 ZCWSMEFDSNCXCT-LBPRGKRZSA-N 316.361 -0.191 0 50 DBAA CN1CCN(S(=O)(=O)N(C)C[C@]2(C)CCN(C)C2)CC1 823791272 QRLJPWJQIBLHFF-CYBMUJFWSA-N 304.460 -0.248 0 50 DBAA Cc1cccn2c(CC(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)cnc12 1857680008 DTRDEPJHWCUTOU-QHSBEEBCSA-N 317.345 -0.171 0 50 DBAA O=C(c1ccccc1-c1nn[nH]n1)N1C[C@H]2[C@H](C1)C2(CO)CO 1857699639 XIBQEFVRBBHFOI-RYUDHWBXSA-N 315.333 -0.461 0 50 DBAA Cc1nc2sccn2c1C(=O)N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1875250547 KZVODUOXVBBRAV-SCVMZPAESA-N 309.347 -0.039 0 50 DBAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CCN1CCCCO1 55414711 WBTBDIQPHDFGJX-LLVKDONJSA-N 313.354 -0.706 0 50 DBAA O=C(Cn1nc(O)ccc1=O)N1CCC2(CCNCC2)CC1 71759488 XEHQFYCRQBIREJ-UHFFFAOYSA-N 306.366 -0.059 0 50 DBAA COCCN(C)C[C@@H]1CN(c2ncnc3[nH]cnc23)C[C@@H]1CO 91254577 JVOQNDFFAIKQRI-VXGBXAGGSA-N 320.397 -0.024 0 50 DBAA CN1CCN2CCN(S(=O)(=O)N3CCCCC3)C[C@H]2C1=O 106263168 FPCURLPFOQMFBJ-LBPRGKRZSA-N 316.427 -0.825 0 50 DBAA CN(CCCc1nccn1C)C(=O)Cn1ccc(=O)[nH]c1=O 219147622 OQXMECHLXKKCSJ-UHFFFAOYSA-N 305.338 -0.639 0 50 DBAA CC[C@@H](CO)NS(=O)(=O)c1c(Br)nnn1C 233878925 FFWVYAYMKMPPMV-YFKPBYRVSA-N 313.177 -0.373 0 50 DBAA C[C@H]1CCNC(=O)[C@@H]1NC(=O)COc1ccc(C(N)=O)cc1 282312928 ZUPVXKLGXIYDDL-TVQRCGJNSA-N 305.334 -0.195 0 50 DBAA O=C(N[C@H]1COC[C@@H]1N1CCOCC1)c1n[nH]cc1Cl 534642991 LWIAUQRRYJRMBV-UWVGGRQHSA-N 300.746 -0.108 0 50 DBAA C[C@H](CS(C)(=O)=O)NS(=O)(=O)c1cncc(C(=O)O)c1 580069829 AXJQPAHJGQOGNT-SSDOTTSWSA-N 322.364 -0.509 0 50 DBAA C[C@]1(CNC(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)CCO[C@H]1C1CC1 613574787 PKAPOTWZUIOEGM-AQDIXCGQSA-N 311.378 -0.279 0 50 DBAA CN1C(=O)CCC12CCN(C(=O)CNS(C)(=O)=O)CC2 670457190 AUHXVQFZVOPECL-UHFFFAOYSA-N 303.384 -0.851 0 50 DBAA O=S(=O)(C[C@@H]1COCCO1)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 828388749 CUVPIGFXWGVNGE-IEECTRCBSA-N 302.396 -0.586 0 50 DBAA CN1CCC[C@H]1C(=O)N1CCCN(CCN2CCOCC2)CC1 1529145788 MTTXTNIVVWKZMA-INIZCTEOSA-N 324.469 -0.053 0 50 DBAA COc1ccc(CCNC(=O)C[C@H]2NCCNC2=O)cc1OC 54241103 TXQHEWSERMMLAX-GFCCVEGCSA-N 321.377 -0.159 0 50 DBAA CO[C@@H]1CCC[C@@H](C(=O)N[C@H]2C[C@H]3C(=O)NCC(=O)N3C2)C1 67771543 IEKPGZRWCSEJHO-KXNHARMFSA-N 309.366 -0.593 0 50 DBAA Cc1n[nH]c(C)c1CCN(C)C(=O)c1cc(=O)n(C)c(=O)n1C 91409868 IMGOCLNHZYURCS-UHFFFAOYSA-N 319.365 -0.261 0 50 DBAA Cc1nn(C)cc1C(=O)NCCS(=O)(=O)N1CCCC1 97772799 XKCLPVLCBBFMOC-UHFFFAOYSA-N 300.384 -0.116 0 50 DBAA NC(=O)[C@@H]1Cc2ccccc2CN1CCCN1C(=O)CNC1=O 170592969 AWVAKENLAKGAJJ-ZDUSSCGKSA-N 316.361 -0.160 0 50 DBAA Nc1nnnn1CC(=O)N1CCC([C@H](O)c2ccccn2)CC1 215322143 UMVHBEKNAQBDNH-ZDUSSCGKSA-N 317.353 -0.378 0 50 DBAA CCc1noc(COC2CN(C(=O)[C@@H]3CN(C)CCO3)C2)n1 644219594 PXESILFJNPSHGV-NSHDSACASA-N 310.354 -0.310 0 50 DBAA Cn1nccc1CCC(=O)N[C@H]1CCOC[C@@H]1OCC(=O)O 1565507516 IDAMMVNCCJLJPT-RYUDHWBXSA-N 311.338 -0.272 0 50 DBAA Cc1nccnc1N1CC[C@H](NC(=O)c2cnccn2)[C@@H](O)C1 1565530172 PSFWHMCIAXIXDG-AAEUAGOBSA-N 314.349 -0.055 0 50 DBAA CCn1c(O)nnc1[C@@H]1C[C@H](OC)CN1CC(=O)N1CCC1 1775957452 VPZCHUKOWIJGCT-QWRGUYRKSA-N 309.370 -0.002 0 50 DBAA Cn1ccc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)cc1=O 1857688168 WGHWJODAWRDXPT-RDBSUJKOSA-N 321.377 -0.661 0 50 DBAA CN1CCN(S(=O)(=O)N2CCC(F)(F)CC2)[C@@H](CN)C1 1875284244 SEYUOYSJDDSSEX-JTQLQIEISA-N 312.386 -0.463 0 50 DBAA CCc1nc2ncc3c(=O)n(N4CCN(C)CC4)ccc3n2n1 13691615 BFVOMANXKWIUCB-UHFFFAOYSA-N 313.365 -0.115 0 50 DBAA CC(=O)OCC(COC(C)=O)(CO[N+](=O)[O-])CO[N+](=O)[O-] 34550607 PMBCCOWTYHMLMS-UHFFFAOYSA-N 310.215 -0.484 0 50 DBAA O=C(c1coc(CN2CCOCC2)c1)N1CCNC[C@@H](O)C1 97681894 UZHNVSVMDZLRCY-CYBMUJFWSA-N 309.366 -0.482 0 50 DBAA COC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100060718 IEINDEWOWMUUOD-ZJUUUORDSA-N 303.274 -0.315 0 50 DBAA COC[C@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O 223910184 USPQNDPFKDQXOG-PMEZXALUSA-N 323.349 -0.920 0 50 DBAA O=C(O)[C@H]1COCCN1C(=O)Cn1nnc(-c2ccccc2)n1 262423130 CYIPJXNXQLKLRY-LLVKDONJSA-N 317.305 -0.348 0 50 DBAA CN(C)S(=O)(=O)NCCNC(=O)c1cc(C2CC2)[nH]n1 288159389 HLHFFGQXDCGTDE-UHFFFAOYSA-N 301.372 -0.587 0 50 DBAA Cc1nccc(N2CCN(C(=O)[C@H]3CCC(=O)NC3)CC2)n1 332387234 JRHPAUBLJQBJOJ-LBPRGKRZSA-N 303.366 -0.040 0 50 DBAA CC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nnn(C)n1 369663915 KSQCOGAWUAPSTG-LBPRGKRZSA-N 300.322 -0.196 0 50 DBAA Cn1nccc1[C@H](NS(=O)(=O)C[C@H]1CCCO1)C(=O)O 402650186 LNZSEQPXNJDFRK-SCZZXKLOSA-N 303.340 -0.356 0 50 DBAA COc1ccc(Cn2nnnc2N2CCO[C@@H](CO)C2)cc1 631153098 OZWBNJFPRBUOPC-CYBMUJFWSA-N 305.338 -0.073 0 50 DBAA Cn1c(C(=O)NCc2ccc(C(N)=O)cc2)cc(=O)n(C)c1=O 952868645 BZQLZVSUFRFADR-UHFFFAOYSA-N 316.317 -0.887 0 50 DBAA C[C@H]1CN2CCN1C[C@@H]2C(=O)N1CCc2c(O)nc(O)nc2C1 1875313151 XSGIPHHJMDVGRK-JOYOIKCWSA-N 319.365 -0.839 0 50 DBAA C=CC(=O)N(CC)CC(=O)N1CCCN(CCOC)C(=O)C1 1875367094 BZJJYAXTRBLBEY-UHFFFAOYSA-N 311.382 -0.272 0 50 DBAA O=C(COc1nsnc1N1CCOCC1)N1CCOCC1 107067 WSFHILJHAVYICT-UHFFFAOYSA-N 314.367 -0.388 0 50 DBAA O=C1NCCN(Cc2cccc(F)c2)[C@@H]1CC(=O)N1CC(O)C1 72147520 XVSSEPUPMIESAM-CQSZACIVSA-N 321.352 -0.281 0 50 DBAA CN1C(=O)COc2ccc(C(=O)N3CC[C@](C)(O)[C@@H](O)C3)cc21 96136601 FJNKZCQVBIWDAU-BBRMVZONSA-N 320.345 0.000 0 50 DBAA C[C@@H]1CN(S(=O)(=O)C2CC2)CCN1S(=O)(=O)C1CC1 122821986 FSGHOADCSKOKFG-SECBINFHSA-N 308.425 -0.023 0 50 DBAA CC1(Cn2cc(C(=O)N3CCNC(=O)C3(C)C)nn2)COC1 184797879 NVDSEWUSULMYPO-UHFFFAOYSA-N 307.354 -0.335 0 50 DBAA CS(=O)(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 426683970 VADSYLACHCNRBI-NSHDSACASA-N 314.363 -0.262 0 50 DBAA CNS(=O)(=O)C[C@H]1CCCN1C(=O)C1(C(=O)O)CC=CC1 663098647 MRLIJIITTHPJMJ-SNVBAGLBSA-N 316.379 -0.052 0 50 DBAA COc1nn(C)cc1NC(=O)[C@H]1CC(=O)N(C2CN(C)C2)C1 952888232 NWKJZYXCYKQHOO-VIFPVBQESA-N 307.354 -0.470 0 50 DBAA COC[C@H]1[C@@H](NC(=O)c2ccn3nnnc3c2)[C@H]2CCO[C@H]21 1074584799 QUVZNLPAUROZQN-RSLMWUCJSA-N 303.322 -0.096 0 50 DBAA N=c1nc(O)c2c([nH]1)C1(CC2)CCN(C(=O)[C@H]2C=CCN2)CC1 1857712824 IKCOHRBOHDRZFV-LLVKDONJSA-N 315.377 -0.071 0 50 DBAA CN1CCC[C@@]2(CCN(C(=O)Cn3cccnc3=O)C2)C1=O 91526208 DMOQJLCVXKYLTO-HNNXBMFYSA-N 304.350 -0.286 0 50 DBAA O=C(Cn1nccn1)N1C[C@@H](CO)C[C@H](CN2CCOCC2)C1 91621275 HPHHOWWFJGWHCJ-KGLIPLIRSA-N 323.397 -0.933 0 50 DBAA O=C(NC[C@@H](N1CCNCC1)C(F)(F)F)[C@@H]1COCCO1 262048114 QRULQSLSJNGHKI-VHSXEESVSA-N 311.304 -0.646 0 50 DBAA CN1CCCN(C(=O)C2CCN(S(N)(=O)=O)CC2)CC1 408040647 INJCRMWPPUYYRF-UHFFFAOYSA-N 304.416 -0.934 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C(OC)OC)cn1 408523518 SINPENNZMFKPCV-MRVPVSSYSA-N 317.367 -0.273 0 50 DBAA CNc1nc(N[C@H]2COC[C@@H]2N2CCN(C)CC2)ncc1F 584897953 XKJZJSSEGSLLNG-RYUDHWBXSA-N 310.377 0.084 0 50 DBAA Cc1nn(C)cc1CC(=O)N[C@H]1COC[C@H]1Oc1cn[nH]c1 685941536 DWYUQDWMLGXPCA-QWHCGFSZSA-N 305.338 -0.043 0 50 DBAA COc1cccc([C@H]2CN(S(N)(=O)=O)C[C@@H]2C(=O)O)c1 1565527888 HJCRJWYDXMTCCK-MNOVXSKESA-N 300.336 -0.001 0 50 DBAA CCN(C1CC1)S(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1 1614995457 GWSWZQRBFFZCKV-BXKDBHETSA-N 304.368 -0.252 0 50 DBAA CNS(=O)(=O)CCn1cc(Cn2nc(C)c(C)c2C)nn1 1875282489 HENZBQRJOMBDGU-UHFFFAOYSA-N 312.399 -0.003 0 50 DBAA C=CC(=O)NCCCN(C)C(=O)c1cc2n(n1)C[C@@H](C)NC2=O 1875389210 GLZFELKTQQWDFT-SNVBAGLBSA-N 319.365 -0.221 0 50 DBAA CN1CC(=O)N(CC(=O)Nc2cnc3ccccn3c2=O)C1=O 2100483339 MGDGWYCTEAGKQI-UHFFFAOYSA-N 315.289 -0.473 0 50 DBAA COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(N)=O 35360245 OWKLIRGTJDFPEP-UHFFFAOYSA-N 313.379 -0.270 0 50 DBAA Cc1cc(C)n2c(C(=O)N3CCC(O)(CO)CC3)nnc2n1 67868681 OSQDIOKSZUJMLH-UHFFFAOYSA-N 305.338 -0.299 0 50 DBAA CC(C)[C@H]1CN(CCCO)C[C@@H]1NC(=O)CCS(C)(=O)=O 91586437 PDPVLCZGIIBCMU-OLZOCXBDSA-N 320.455 -0.124 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCN(CCn2cccc2)CC1 92065608 MCNBZLVUDLDCKO-UHFFFAOYSA-N 319.365 -0.816 0 50 DBAA O=S(=O)(CCCB(O)OCCNCCO)c1ccccc1 169744791 KSHKZZMQQQXUKE-UHFFFAOYSA-N 315.200 -0.071 0 50 DBAA O=C(CCN1CCC[C@](O)(Cn2ccnn2)C1)N1CCOCC1 328926962 FMEISDFEUKGUOJ-OAHLLOKOSA-N 323.397 -0.646 0 50 DBAA COC(=O)c1cc(S(=O)(=O)NCCn2ncnn2)oc1C 360101805 NKSUYPPVZZVORH-UHFFFAOYSA-N 315.311 -0.660 0 50 DBAA Cc1nc(N2CCN(CCN3CCCS3(=O)=O)CC2)n[nH]1 931627329 NJGPTNJKCHJACA-UHFFFAOYSA-N 314.415 -0.729 0 50 DBAA CC1(Cn2cc(C(=O)N3CC(N[C@@H]4CCOC4)C3)nn2)COC1 1472083558 NMPXTTNVFAFCDT-LLVKDONJSA-N 321.381 -0.483 0 50 DBAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCCN)cc1OC 1529181101 PVRHGWMXCAIYCO-KGLIPLIRSA-N 323.349 -0.665 0 50 DBAA COc1ccnc(N[C@H]2CCN(CC(=O)N(C)C)C[C@@H]2O)n1 1565530500 YGCFYEBEWDBKRQ-QWRGUYRKSA-N 309.370 -0.580 0 50 DBAA CCn1ccnc(N2CCN([C@@]3(C(=O)O)CCOC3)CC2)c1=O 1597911631 XVALMSSYUSTDBA-HNNXBMFYSA-N 322.365 -0.371 0 50 DBAA Cc1nonc1OCCNC(=O)c1cn2c(n1)CCNCC2 1857720989 UHVRJOVOYGNZEI-UHFFFAOYSA-N 306.326 -0.471 0 50 DBAA N[C@@H]1C[C@H](C(=O)NCCn2ncc3ccccc3c2=O)C[C@H]1O 1857733678 UGWBIZBIEZYEPX-IACUBPJLSA-N 316.361 -0.389 0 50 DBAA CCOC(=O)C(=O)N1CCN(C(=O)[C@@]2(O)C[C@H]3CC[C@H]2C3)CC1 1875275513 GWWIEERDPSRPHW-MQIPJXDCSA-N 324.377 -0.229 0 50 DBAA Cc1ncc(C(=O)N2CCO[C@@H](c3nnnn3C)C2)c(O)n1 2356157502 NVADELCTFAFNRX-SECBINFHSA-N 305.298 -0.772 0 50 DBAA COc1ccnc(C(=O)N2CCN(CCCO)C[C@@H](O)C2)c1 97553236 KBHFOYDQOFUIGB-GFCCVEGCSA-N 309.366 -0.409 0 50 DBAA NC(=O)[C@@H]1C[C@@H](F)CN1CCNS(=O)(=O)c1ccccc1 285610138 YKCQBYJAYAUVRJ-PWSUYJOCSA-N 315.370 -0.137 0 50 DBAA O=C(CN1CCOC1=O)NCCc1nc(-c2cccnc2)n[nH]1 299794898 KYEZDQLPXFYXHX-UHFFFAOYSA-N 316.321 -0.022 0 50 DBAA O=C(c1ccccn1)N1CCN(S(=O)(=O)c2cnc[nH]2)CC1 329748660 GYHANSLTYSGCHD-UHFFFAOYSA-N 321.362 -0.049 0 50 DBAA CN(Cc1ccco1)C(=O)CN1CC[C@@](O)(Cn2ccnn2)C1 671553584 WVIFNEWEXFXJDG-HNNXBMFYSA-N 319.365 -0.034 0 50 DBAA O=C1NC(=O)[C@H](CC(=O)N2CCc3ccccc3[C@@H]2C(=O)O)N1 864096716 CHDOPVHTHOOZEQ-CMPLNLGQSA-N 317.301 -0.205 0 50 DBAA CS(=O)(=O)N1CC(C(=O)N2C[C@@H]3CC[C@H](O)C[C@H]3C2)C1 910469488 MEAMLFAMBFPEQJ-NHCYSSNCSA-N 302.396 -0.503 0 50 DBAA C[C@H]1C(=O)N(C)CCN1S(=O)(=O)c1cc(C(N)=O)cs1 952983957 YHYUMQVEGQOMJI-ZETCQYMHSA-N 317.392 -0.302 0 50 DBAA O=C1CN(C(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2)CCCN1 1529155786 ZYCXIQDNQQXFKB-CABCVRRESA-N 317.345 -0.409 0 50 DBAA O=C(O)CN1CSC(=S)N(CCN2CCOCC2)C1 1857526065 DWTWYEZSRKCBIH-UHFFFAOYSA-N 305.425 -0.046 0 50 DBAA CCS(=O)(=O)N1CCN(C(=O)c2nc(Cl)n(C)n2)CC1 1857682161 QTVVULVQESDDOY-UHFFFAOYSA-N 321.790 -0.424 0 50 DBAA Nc1nc(C2CC2)ncc1C(=O)N1CCN2CCOC[C@@H]2C1 376969095 QRRDSBKSZBYNHO-NSHDSACASA-N 303.366 0.093 0 50 DBAA OC1CN(c2nc([C@@H]3CCOC3)cc(N3CCOCC3)n2)C1 426383870 PODIXUHLDVRTLH-LLVKDONJSA-N 306.366 -0.002 0 50 DBAA CN1C[C@@]2(CCN(C(=O)c3n[nH]c4c3CCC4)C2)OCC1=O 426420819 SFSQDEMFVXYYGI-OAHLLOKOSA-N 304.350 -0.028 0 50 DBAA O=C(N[C@@H]1CCCN(c2cnccn2)C1)c1cncc(=O)[nH]1 584888426 KJGXKJSIZKRGAR-SNVBAGLBSA-N 300.322 -0.041 0 50 DBAA COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(N)=O)c(C)c1 585114995 IITGLTZYBRIWCW-KOLCDFICSA-N 314.363 -0.387 0 50 DBAA O=C(Cn1nc2ccccc2n1)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857686903 HIRJLDIKTNLSON-HBJVGIJOSA-N 304.306 -0.925 0 50 DBAA C[C@H]1CN2C[C@H](NC(=O)c3nc4ncccn4n3)C[C@H]2CO1 1857721061 XSGLGOCCDWCUCU-AXFHLTTASA-N 302.338 -0.284 0 50 DBAA CCn1cnnc1CCNC(=O)[C@H]1CC2(CCNCC2)CN1 72144589 KMWPGUOPMGZZMX-GFCCVEGCSA-N 306.414 -0.312 0 50 DBAA CN(C)S(=O)(=O)N1CCC(C(=O)O)(n2cccn2)CC1 72475727 ITCWUMBKKMREPJ-UHFFFAOYSA-N 302.356 -0.435 0 50 DBAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCC[C@H](CCC(N)=O)C1 77503733 VQYUQHXINWVYGK-SNVBAGLBSA-N 322.365 -0.582 0 50 DBAA O=C1N(CCO)CCC[C@@]12CCN(CCCn1cnnn1)C2 91441637 QFPYHMJIMBTEGP-AWEZNQCLSA-N 308.386 -0.630 0 50 DBAA C[C@]1(c2ccc(C(=O)NCCC(=O)O)cc2)NC(=O)NC1=O 262180474 FGPPGJXQCIZUIB-CQSZACIVSA-N 305.290 -0.054 0 50 DBAA Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2c[nH]nn2)no1 279561106 KMFCNQAUURRZJO-IUCAKERBSA-N 309.305 -0.161 0 50 DBAA O=C(Cc1cncs1)N1CCN(C(=O)Cn2cnnn2)CC1 328603393 HRSYKFLAZUOGGJ-UHFFFAOYSA-N 321.366 -0.957 0 50 DBAA Cn1nccc1N1CCC[C@H](NS(=O)(=O)c2cnc[nH]2)C1=O 328616029 ZPBCWBWYEIFPOD-VIFPVBQESA-N 324.366 -0.383 0 50 DBAA COCCN1C[C@@H](CNC(=O)c2cccn(C)c2=O)CC1=O 426477849 FMBJQYHIHDJQOE-LLVKDONJSA-N 307.350 -0.390 0 50 DBAA OCCN=c1[nH]c([C@H]2CCOC2)cc(=NCCn2ccnc2)[nH]1 426634109 FAEJWPXBRXWEFD-LBPRGKRZSA-N 318.381 -0.463 0 50 DBAA Cc1noc([C@H]2CN(CCNS(C)(=O)=O)C[C@@H](C)O2)n1 625908685 PCPDUZBKKCDLAK-PSASIEDQSA-N 304.372 -0.311 0 50 DBAA CN1CCO[C@@H](CS(=O)(=O)N2C[C@@H]3CCC[C@]3(CO)C2)C1 632600848 SVSDEDYBBJKUJE-BFHYXJOUSA-N 318.439 -0.259 0 50 DBAA C[C@@H](CC(=O)O)CC(=O)N1CCN2[C@@H](CCS2(=O)=O)C1 1875323597 MVVPOQGUMLVCBD-ZJUUUORDSA-N 304.368 -0.266 0 50 DBAA O=C(NC[C@@H]1CC2(CCNCC2)C(=O)O1)c1ccc(O)nn1 2325854185 RIIGCGGKQBFOSJ-VIFPVBQESA-N 306.322 -0.403 0 50 DBAA O=C(NCc1nnnn1-c1ccccc1)[C@H]1NCCc2[nH]cnc21 72436323 QSIHMRLHHQIMNX-AWEZNQCLSA-N 324.348 -0.111 0 50 DBAA CC(C)[C@@H](NC(=O)Cc1c[nH]c(=O)n(C)c1=O)c1nccn1C 222345346 LTKPZWACMLTEFB-GFCCVEGCSA-N 319.365 -0.137 0 50 DBAA Cc1nc(O)c2c(n1)CN(C(=O)[C@@H](C)N1CCN(C)CC1)C2 426621736 OMHQZFIMJAYWHQ-SNVBAGLBSA-N 305.382 -0.031 0 50 DBAA O=C(CN1CCCC[C@@H](O)C1=O)NC1(CO)CCOCC1 644420834 MWVHVKDSQLDZLS-LLVKDONJSA-N 300.355 -0.983 0 50 DBAA O=C1CC[C@H](C(=O)NCC2CCN(CCn3ccnc3)CC2)N1 1506411178 XEBUBBFJGBAATA-CQSZACIVSA-N 319.409 -0.010 0 50 DBAA Cc1nnc(CN2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)s1 1529169276 SPIFQTJIVZDMIX-VHSXEESVSA-N 320.440 -0.469 0 50 DBAA O=C(c1coc(Cl)c1)N1CCN2[C@@H](CNS2(=O)=O)C1 1875295277 DDPAMGPYSHHMKL-QMMMGPOBSA-N 305.743 -0.093 0 50 DBAA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccn(C)n3)[C@@H]2SC1 2735297 ILTWKXWHLKKWPC-PELKAZGASA-N 322.346 -0.208 0 50 DBAA COc1ccccc1C(=O)N1CCN2C(=O)[C@H](C)NC(=O)[C@H]2C1 14540084 APABTFDDFNBDEF-CMPLNLGQSA-N 317.345 -0.134 0 50 DBAA COCCN1CCC[C@@](O)(CN(C)Cc2cnccn2)C1=O 67847150 SYPZOYNACRCCKI-OAHLLOKOSA-N 308.382 -0.092 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCC[C@](CO)(CC2CC2)C1 91706718 UGEYHTMQBDNOFV-HNNXBMFYSA-N 309.366 -0.061 0 50 DBAA Cc1nc(CN2CCN(C(=O)[C@@H]3COCCN3)CC2)oc1C 237729970 OCTMWDSEAVARIF-ZDUSSCGKSA-N 308.382 -0.076 0 50 DBAA CCN(CC)S(=O)(=O)CC(=O)N1CCO[C@H](CC(=O)O)C1 262441535 NLBOASYMDOSVPD-SNVBAGLBSA-N 322.383 -0.640 0 50 DBAA CCN1CCN(C(=O)c2cnc(O)n(C)c2=O)C(C)(C)C1=O 275289095 UOCUVOUYGNHSGH-UHFFFAOYSA-N 308.338 -0.431 0 50 DBAA COc1ccc(C(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)cn1 299769274 LHEPFUVLHBVABL-MNOVXSKESA-N 318.333 -0.739 0 50 DBAA O=C(N[C@@H]1CC(=O)N(C2CC2)C1)N[C@@H]1CCCS(=O)(=O)C1 332815173 YOWKBELQRICNSA-NXEZZACHSA-N 315.395 -0.374 0 50 DBAA CN1C[C@@H](NC(=O)Cn2nc3ccccc3n2)C[C@H]1C(=O)O 426370374 XTYDAQLDNBZVQL-CABZTGNLSA-N 303.322 -0.295 0 50 DBAA CO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1c(C)nn(C)c1Cl 534637765 DJHZKIDOVMNNGZ-IUCAKERBSA-N 322.818 -0.011 0 50 DBAA CN1C[C@@H](NC(=O)N2CCN(Cc3nc[nH]n3)CC2)CCC1=O 534672382 OTXMASPVMOGHPE-NSHDSACASA-N 321.385 -0.747 0 50 DBAA Cc1nn(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)c(=O)n1C 585090256 JYEYMULBMWQVPK-UHFFFAOYSA-N 324.362 -0.068 0 50 DBAA CNS(=O)(=O)c1ccc(CN2C[C@@H](O)[C@H](CO)C2)cc1 660775729 SDIKNZZOQRWBQK-WCQYABFASA-N 300.380 -0.620 0 50 DBAA CCN1CCN(CC(=O)N[C@H]2CN(C(C)C)C[C@@H]2OC)CC1 670440495 RRHJAVNCBDICKM-GJZGRUSLSA-N 312.458 -0.152 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NC[C@@H](O)c2ccc(O)cc2)C1 952982800 CMUGKIDPSMRSSI-GXTWGEPZSA-N 321.377 -0.261 0 50 DBAA NC(=O)[C@@]1(NC(=O)c2cc3c(nc2O)CCCC3=O)CCOC1 1418222688 RXPFGDDFFATARA-OAHLLOKOSA-N 319.317 -0.320 0 50 DBAA Nc1nnc(SCC(=O)N2CCN3C(=O)OC[C@@H]3C2)s1 1506414615 GTTGYEYIHCLNHX-LURJTMIESA-N 315.380 -0.125 0 50 DBAA O=C(O)[C@]1(NCc2cnn3ncccc23)CCS(=O)(=O)C1 1875354711 MQBBCAANWHZNHV-LBPRGKRZSA-N 310.335 -0.539 0 50 DBAA COCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C 5148036 SJIZLURTQWLWAA-VIFPVBQESA-N 320.353 -0.163 0 50 DBAA CN1CCN2CCN(C(=O)C(=O)c3cccnc3)C[C@@H]2C1=O 65373050 IIFPFMQWXJYKMA-GFCCVEGCSA-N 302.334 -0.751 0 50 DBAA CCN1C[C@@H]2CN(c3cc(OC)nc(N)n3)C[C@]2(C(=O)O)C1 91586304 KYIXQSJFKKHJNB-YMTOWFKASA-N 307.354 -0.090 0 50 DBAA CCc1n[nH]c(SCC(=O)N2CC[C@@](C)(O)[C@@H](O)C2)n1 96150732 VPDAIPQSKPBRGN-QPUJVOFHSA-N 300.384 -0.197 0 50 DBAA CCn1nccc1S(=O)(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C 218816263 WSLAMNDZRZCAOL-GWNIPJSYSA-N 314.411 -0.101 0 50 DBAA CN1CCc2ncnc(N(C)C[C@@H](O)CN3CCCC3=O)c2C1 222192861 GHGNLQJKSMIEBZ-GFCCVEGCSA-N 319.409 -0.116 0 50 DBAA O=C([C@H]1CCCN1C1CCOCC1)N1CCN(CCO)CC1 366576720 AYCAYXAGDPQCBT-OAHLLOKOSA-N 311.426 -0.234 0 50 DBAA C[C@@H](C(=O)N1CCN(Cc2nc[nH]n2)CC1)N1CCCC1=O 670473682 DZKZRVMSIBIQSN-NSHDSACASA-N 306.370 -0.540 0 50 DBAA CCCCn1nnnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 952849393 OUXSEUJUTRVWNY-UHFFFAOYSA-N 321.385 -0.600 0 50 DBAA COc1cccnc1NC(=O)NCC(=O)N1CCN(C)CC1 952850564 YZADFOGOBZXUKF-UHFFFAOYSA-N 307.354 -0.014 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1Nc1ccnc(N)n1 1704343096 SNQDXPBYNZUICR-DTWKUNHWSA-N 301.372 -0.623 0 50 DBAA CNC(=O)c1noc(CN(C)[C@@H]2C[C@@H]3CNC(=O)C[C@@H]3C2)n1 2356134780 CAULDNDPLBOGQP-AEJSXWLSSA-N 307.354 -0.224 0 50 DBAA Cc1ccoc1C(=O)NC[C@@H]1CN(S(C)(=O)=O)CCO1 67934245 UGWLIBFYAJWADJ-SNVBAGLBSA-N 302.352 -0.022 0 50 DBAA CCN1C[C@H](C(=O)N2CCN(Cc3noc(C)n3)CC2)CC1=O 91551780 WPRQDQPHXPJLCM-GFCCVEGCSA-N 321.381 -0.109 0 50 DBAA Cc1ncc(C(=O)N2CCC[C@@H]2C(=O)N2CCOCC2)c(=O)[nH]1 96165130 HNGWUUAQQLOXNR-GFCCVEGCSA-N 320.349 -0.458 0 50 DBAA CNC(=O)[C@@H](NC(=O)CCn1nnnc1C)c1ccccc1 223644131 USKMWSFYHLKMIO-ZDUSSCGKSA-N 302.338 -0.025 0 50 DBAA CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)c2cnco2)[C@H]2CCO[C@H]21 223892297 YOSXTUDRVDQEMJ-XCWAXFADSA-N 301.324 -0.891 0 50 DBAA CO[C@H]1CN(S(=O)(=O)N2CCC[C@@H]2C)C[C@@H]1c1cnn[nH]1 1857528691 JYGIPIQWKNQZFW-UMNHJUIQSA-N 315.399 -0.052 0 50 DBAA CN(C)S(=O)(=O)N1CCC(C(=O)NC[C@H]2CCCO2)CC1 13683344 WZWGDGHTVMAOKT-GFCCVEGCSA-N 319.427 -0.200 0 50 DBAA CCn1ncc(NC(=O)Cn2ccc(-c3ncnn3C)n2)n1 48080998 MOAXVSDYTZFTSX-UHFFFAOYSA-N 301.314 -0.071 0 50 DBAA O=C(O)[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)CCN1 71770826 YXUHCILGEJRECZ-LLVKDONJSA-N 307.354 -0.700 0 50 DBAA CCN(CC)CCN1CCN(C(=O)CO)C[C@H](C(=O)O)C1 97088313 IHVLNHUZSLDFSX-GFCCVEGCSA-N 301.387 -0.835 0 50 DBAA COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 100810555 KBJMFMOBQVOSQL-UWVGGRQHSA-N 303.274 -0.315 0 50 DBAA CO[C@@H]1CN(C(=O)Cn2cc(S(N)(=O)=O)cn2)CC[C@@H]1C 275977816 MLJNNDJXUCCMNK-GXSJLCMTSA-N 316.383 -0.586 0 50 DBAA CO[C@@H]1CN(S(=O)(=O)c2ccc3nc(O)[nH]c3c2)C[C@H]1O 331915102 SHHJJHGACOTBED-GHMZBOCLSA-N 313.335 -0.351 0 50 DBAA CS(=O)(=O)N1CCC(CNC(=O)c2cnns2)CC1 407980127 IQIYNWPRZQOAOM-UHFFFAOYSA-N 304.397 -0.061 0 50 DBAA CN1CCC(N2CCC[C@@H](C(=O)NCCc3nn[nH]n3)C2)CC1 426716890 ODMBTJNCSZVRQW-GFCCVEGCSA-N 321.429 -0.335 0 50 DBAA CN(C)Cc1nc(C(=O)N2CC[C@@]3(CNC(=O)CO3)C2)cs1 1772814117 KSNSUQSLOBIGTG-CQSZACIVSA-N 324.406 -0.064 0 50 DBAA N[C@H]1C[C@H](C(=O)NCc2nnnn2-c2ccccc2)C[C@@H]1O 1857727529 SFRDHHKWOYDOQE-DLOVCJGASA-N 302.338 -0.623 0 50 DBAA O=C(C[C@@H]1CNC[C@H]1O)NCCc1cnn(-c2ccccc2)n1 1875401908 VYGHYIVFSHBBQA-IUODEOHRSA-N 315.377 -0.104 0 50 DBAA Cn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(CO)CO)C1 72425650 AABPGTPQGKBVJN-ZDUSSCGKSA-N 323.441 -0.057 0 50 DBAA CN1CCN(CCS(C)(=O)=O)C[C@]12CCNC(=O)CC2 91846659 NEBOPHQKKQXASO-ZDUSSCGKSA-N 303.428 -0.683 0 50 DBAA Cn1c(=O)[nH]c2ccc(C(=O)N3CCOC[C@H]3C(=O)O)cc21 262743121 HDQUZEDDFAXTLG-NSHDSACASA-N 305.290 -0.208 0 50 DBAA CN1CCO[C@H]2CN(C(=O)CCC(=O)N3CCOCC3)C[C@H]21 329925872 KEYPHLZASOXFTH-OLZOCXBDSA-N 311.382 -0.833 0 50 DBAA O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1nn[nH]n1 334161067 SCAUPERNGZAGOF-MRVPVSSYSA-N 301.266 -0.721 0 50 DBAA COC[C@@H]1[C@H](NC(=O)Cc2cnc(O)nc2O)[C@H]2CCO[C@@H]12 1565507713 FYTTYWFOBPBXRR-CNVPUSNMSA-N 309.322 -0.404 0 50 DBAA O=C1C[C@@H](Nc2cc(C(F)(F)F)nc3ncnn23)C(=O)N1 1615571181 GUHOWSOWFOWKKX-SCSAIBSYSA-N 300.200 -0.030 0 50 DBAA O=C(N[C@H]1CO[C@@H]2[C@@H](O)CO[C@H]12)c1cccc2nccnc12 1875251404 GGALRDPGACOVHY-CDGCEXEKSA-N 301.302 -0.113 0 50 DBAA Cc1noc(C)c1CC(=O)N1CCO[C@H](c2nnnn2C)C1 2356142232 JMFHYBLZUGSSDQ-NSHDSACASA-N 306.326 -0.042 0 50 DBAA CCCN1Cc2nnc(CN(C)S(C)(=O)=O)n2[C@H](C)C1=O 2356158686 VKOYBDXFTSJYRK-SECBINFHSA-N 315.399 -0.017 0 50 DBAA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 47136 IHNHAHWGVLXCCI-XQHKEYJVSA-N 318.278 -0.299 0 50 DBAA in-vitro COc1cccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)c1 14541357 YZPLVTURSJIYAR-UBHSHLNASA-N 319.361 -0.755 0 50 DBAA CN(C)CCNC(=O)[C@H]1CNC[C@@H](CN2CCN(C)CC2)C1 23352374 NKNBTHJGQJKOMX-LSDHHAIUSA-N 311.474 -0.863 0 50 DBAA CCc1cc(N2CCN[C@@H](C(=O)O)C2)nc(N2CCOCC2)n1 71746430 YHQGNDKKDLELPJ-GFCCVEGCSA-N 321.381 -0.262 0 50 DBAA O=C1C[C@@H](N2C(=O)c3ccccc3S2(=O)=O)[C@H]2CO[C@H]1O2 197529518 ZNMYEXIBTAYDLI-JQEORGNBSA-N 309.299 -0.086 0 50 DBAA Cc1nnnn1-c1cccc(C(=O)NC[C@H]2CCNC[C@@H]2O)c1 216951269 NAYIXNRCJBKJLY-OCCSQVGLSA-N 316.365 -0.329 0 50 DBAA OC[C@@H]1O[C@H](SCCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O 242750350 ZNAMMSOYKPMPGC-ODXJTPSBSA-N 300.376 -0.238 0 50 DBAA O=C(Nc1ccc2[nH]nnc2c1)N[C@@H]1CS(=O)(=O)C[C@H]1O 299779159 PYEDLXVYFZXTCQ-NXEZZACHSA-N 311.323 -0.763 0 50 DBAA Cn1nccc1S(=O)(=O)N1CCC[C@H](c2nc(O)n[nH]2)C1 329630344 WFBLOABPPVDPSO-QMMMGPOBSA-N 312.355 -0.188 0 50 DBAA CNC(=O)CN1C[C@@H](COCC(=O)N(C)C)OC(C)(C)C1 330523705 JOPYPBROHQQBTG-NSHDSACASA-N 301.387 -0.683 0 50 DBAA CNC(=O)c1ccc(C(=O)N[C@H]2CCS(=O)(=O)[C@H]2C)cn1 356632470 AWCLXKXXZNBPNU-WPRPVWTQSA-N 311.363 -0.253 0 50 DBAA Cn1cc(S(=O)(=O)NCCN2CC(F)(F)C[C@H]2CO)cn1 364597558 FFUVHQLUTIUGTR-VIFPVBQESA-N 324.353 -0.600 0 50 DBAA CC[C@@H](Cn1ccnc1)NC(=O)c1cc(=O)n(C)c(=O)n1C 822634271 PZXCDNSJZARVME-JTQLQIEISA-N 305.338 -0.511 0 50 DBAA CN(C)Cc1cnn2c1CN(C(=O)[C@H]1CN(C)C(=O)N1)CC2 952886435 OHCJRCOUVKBUMQ-LLVKDONJSA-N 306.370 -0.690 0 50 DBAA CC(C)(C)NC(=O)CN1CCN(C(=O)NCC(=O)O)CC1 1506408808 XIFCEJZGJGTJFY-UHFFFAOYSA-N 300.359 -0.687 0 50 DBAA CN1CC[C@@H]2CN(c3nc(N)c4cnn(C)c4n3)C[C@@H]2C1=O 1772819385 KOKQCNBBIAMXHI-SCZZXKLOSA-N 301.354 -0.140 0 50 DBAA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(=O)O 3841506 OKWGNUOGLNFNEB-GXSJLCMTSA-N 310.306 -0.137 0 50 DBAA COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](C)C(=O)N3C2)cc1 14751492 KHPMJUUTGLQWGU-CDMKHQONSA-N 317.345 -0.087 0 50 DBAA COc1cc2c(cc1OC)CN1C(NC(=N)N)=NC(=O)[C@@H]1C2 19797663 CSEIFFRVOZQNJD-VIFPVBQESA-N 303.322 -0.190 0 50 DBAA O=C(N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1)c1cc2ccccn2n1 65382773 OAVRSULHAOCSCA-SKDRFNHKSA-N 313.317 -0.837 0 50 DBAA O=C(NCCn1ccnn1)c1cn(C[C@@H]2CCCNC2)nn1 67689266 DMPATSATGOINEE-LLVKDONJSA-N 304.358 -0.701 0 50 DBAA Cc1nccnc1N1CC[C@@H](NC(=O)c2cnccn2)[C@H](O)C1 77536957 PSFWHMCIAXIXDG-DGCLKSJQSA-N 314.349 -0.055 0 50 DBAA CCNc1ncc(C(=O)NCCS(=O)(=O)N(C)C)cn1 97578382 DYAOBJBCMWRISJ-UHFFFAOYSA-N 301.372 -0.470 0 50 DBAA C[C@H](O)CN1CCN(CC(=O)N(C)Cc2cnn(C)c2)C[C@H]1C 239637061 BIQHYRPRUNZTMM-KGLIPLIRSA-N 323.441 -0.235 0 50 DBAA C[C@H](C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1)N1CCOCC1 252505034 IIYHAFUUVSCOPN-RBSFLKMASA-N 311.426 -0.235 0 50 DBAA O=C(O)[C@H]1CN(C(=O)Cn2nnc(-c3ccccc3)n2)CCO1 262984955 NNKFWNICLFYNFG-LLVKDONJSA-N 317.305 -0.348 0 50 DBAA COCCc1nc(CNC(=O)N2CCS(=O)(=O)CC2)no1 534654335 ONIVUINWYQULIN-UHFFFAOYSA-N 318.355 -0.802 0 50 DBAA CN1C[C@H](NC(=O)CN2C(=O)CNC2=O)CC[C@H]1C(F)(F)F 583618365 PZDKRHOJEUHMOI-SFYZADRCSA-N 322.287 -0.321 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cnccc3C)C2)C1 685941669 GGXGNGLTBMYXBJ-LLVKDONJSA-N 316.361 -0.191 0 50 DBAA CN(C)[C@@H]1CN(CC(=O)Nc2cnccn2)C[C@@H]1n1ccnn1 859759995 UBFFLEXBWJJFBH-NEPJUHHUSA-N 316.369 -0.506 0 50 DBAA CN(C)[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1ccn2nnnc2c1 1565526608 WVJYVSUEVKYHNE-RYDUCSDGSA-N 302.338 -0.428 0 50 DBAA O[C@H]1CN(c2ncnc3[nH]cnc23)CC[C@@H]1N1CCOCC1 1565529591 ZUEFOMLMSPQVNX-QWRGUYRKSA-N 304.354 -0.375 0 50 DBAA Cc1ocnc1C(=O)N[C@@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704298048 DKUMSSJIRQVPHO-VHSXEESVSA-N 317.367 -0.381 0 50 DBAA Cc1cc(O)c(C(=O)NCC2CN(C(=O)[C@H]3CCOC3)C2)nn1 1875332979 TUEKUECTJJBQEB-NSHDSACASA-N 320.349 -0.285 0 50 DBAA CC1(C)O[C@H]2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H]2O1 13783924 XKPDAYWPKILAMO-GZCUOZMLSA-N 323.309 -0.888 0 50 DBAA in-vitro C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cccc(F)c3)CN2C1=O 14740959 ZVWNSQSOORZJHF-HYNSBDGHSA-N 321.352 -0.236 0 50 DBAA Cn1cnn(CC(=O)N2CCC[C@H](CN3CCOCC3)C2)c1=O 179493680 XXMOFILPMHYFBC-CYBMUJFWSA-N 323.397 -0.847 0 50 DBAA Cc1ncc(C(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)c(C)n1 219753765 ZZCASYIEOJABLL-NEPJUHHUSA-N 308.338 -0.517 0 50 DBAA CS(=O)(=O)[C@@H]1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1 282675506 ZLEMRNLZCXWTSB-SNVBAGLBSA-N 323.374 -0.025 0 50 DBAA CN(C)c1noc(CN2CCC[C@](O)(Cn3ccnn3)C2)n1 284635320 TYMGSQAAFHCARC-CYBMUJFWSA-N 307.358 -0.246 0 50 DBAA NCCOc1cccc(CC(=O)NCCc2nc(N)n[nH]2)c1 426522841 FCCHHFLKFVPVAK-UHFFFAOYSA-N 304.354 -0.374 0 50 DBAA O=C(CN1CCN(c2ncccn2)CC1)N[C@@H]1C[C@H]2OCC[C@@H]12 1074592672 AUSNLBZXCLCYQO-BFHYXJOUSA-N 317.393 -0.108 0 50 DBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1nc2ccccc2[nH]c1=O 1857672908 JKWCLQUNKQNXTL-FPQZTECRSA-N 317.301 -0.820 0 50 DBAA COc1ccc(CC(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1OC 1875247896 SXDVFQKMDQUQAE-HOJOPBEUSA-N 323.345 -0.110 0 50 DBAA COC(=O)C1=NOC2(C1)CN(C(=O)c1cn(C)nc1OC)C2 1875296612 GCLJLCVJIFQYNK-UHFFFAOYSA-N 308.294 -0.427 0 50 DBAA CN1CCC2(CC1)CN(C(=O)CCn1cnnn1)CCCN2C 67770277 HMDMGRYAHSGAAS-UHFFFAOYSA-N 321.429 -0.308 0 50 DBAA C[C@@H](C(=O)N(C)Cc1ccccc1)N1CC[C@@](O)(C(N)=O)C1 225409393 MQKQNMVKPVLSOM-LRDDRELGSA-N 305.378 -0.044 0 50 DBAA O=C(CN1CCNCC1=O)NC[C@@H](O)c1ccc(Cl)cc1 238114203 MCPCEQKAANJOEN-GFCCVEGCSA-N 311.769 -0.079 0 50 DBAA Cn1c(CNCC2(CO)CCOCC2)nnc1[C@H]1C[C@@H](N)C1 244691663 JGWGGMIVBKNXQB-TXEJJXNPSA-N 309.414 -0.102 0 50 DBAA C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CC[C@H](C(=O)O)C2)C1=O 269166991 FUPOVHOBDROVQD-RTHLEPHNSA-N 309.322 -0.360 0 50 DBAA CCNC(=O)N1CCN(C(=O)CCN2C(=O)CCC2=O)CC1 298161537 MZDBBRGVGDVGEQ-UHFFFAOYSA-N 310.354 -0.601 0 50 DBAA CCCn1nccc1S(=O)(=O)NCCN1CCNCC1 534676105 NNIBNKAFLTYYQA-UHFFFAOYSA-N 301.416 -0.523 0 50 DBAA CC(C)Cc1nc(CN2C[C@H](N(C)CC(=O)O)[C@H](O)C2)no1 583615421 JMSSBRAMMCGISM-WDEREUQCSA-N 312.370 -0.170 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(c3ncnc4c3CCC4)C2)C1 888098604 JKUVOGGTUARKHI-JTQLQIEISA-N 315.377 -0.252 0 50 DBAA CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)Cn1cnnn1)C2 1073379425 ZFIVELDSMRDIEH-MNOVXSKESA-N 307.358 -0.723 0 50 DBAA CN1CCCN(c2cnn(CCCn3cnnn3)c(=O)c2)CC1 95504894 RSEGXLDSDYZNBM-UHFFFAOYSA-N 318.385 -0.538 0 50 DBAA CCCn1cc(S(=O)(=O)N[C@@H]2[C@@H](N)[C@H]3CCO[C@H]32)cn1 220355132 AWLSACWMRKRFSO-WRWGMCAJSA-N 300.384 -0.314 0 50 DBAA CC1(C)OCC(CO)(NCC(=O)NCC(F)(F)F)CO1 225670929 BODUWIFDCDSWCZ-UHFFFAOYSA-N 300.277 -0.232 0 50 DBAA O=C(Cn1ccnc1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21 299797344 NLXVUIKNDOQTJW-FQLMCAECSA-N 321.377 -0.102 0 50 DBAA NC(=O)c1ccc(OCCC(=O)N[C@@H]2CCCNC2=O)cc1 360921095 SUANPAJAFVQLDI-GFCCVEGCSA-N 305.334 -0.051 0 50 DBAA CCCS(=O)(=O)CC(=O)N1CCO[C@H]2CCN(C)C[C@@H]21 408042105 PZYLBOOUDYXTSU-RYUDHWBXSA-N 304.412 -0.257 0 50 DBAA Cc1onc(N)c1S(=O)(=O)NC(=O)c1cnn2c1CCC2 408490710 CMTFKDIHZCDEJN-UHFFFAOYSA-N 311.323 -0.173 0 50 DBAA CCc1noc(CCCC(=O)N2CCNS(=O)(=O)CC2)n1 1875319101 YYPIOXVRXZIRQN-UHFFFAOYSA-N 316.383 -0.284 0 50 DBAA CCN1C[C@@H](S(=O)(=O)NCc2ccc3nncn3c2)CC1=O 1875321880 ZQGBNRNBFOHRTA-NSHDSACASA-N 323.378 -0.231 0 50 DBAA COC(=O)Cn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 4370640 CDHLGNSSBDVZQQ-UHFFFAOYSA-N 305.294 -0.832 0 50 DBAA O=C1NCCN2CCN(C(=O)Cc3n[nH]c4ccccc34)C[C@H]12 67934069 PVXSIOIQEMNZLS-CQSZACIVSA-N 313.361 -0.252 0 50 DBAA O=C1CC[C@H](C(=O)N2CCN(c3ncccn3)CC2)NC(=O)N1 215670035 ZHXMHTBRNJBPQH-SNVBAGLBSA-N 318.337 -0.887 0 50 DBAA NC(=O)CC[C@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 225536618 KFUQROLSWRWLHA-GHMZBOCLSA-N 302.396 -0.075 0 50 DBAA NC[C@@H]1CN(S(=O)(=O)c2cc(C(N)=O)cs2)CCO1 534588471 CFNPJPWLWSHLBR-MRVPVSSYSA-N 305.381 -0.805 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)C1(C(=O)O)CC=CC1 663126976 FCPNAVWSHYTEIU-DTWKUNHWSA-N 303.336 -0.664 0 50 DBAA CN1CCCN(CC(=O)NCCc2nc(N)cc(O)n2)CC1 670453682 DLGLKQKUWPMSEK-UHFFFAOYSA-N 308.386 -0.939 0 50 DBAA Cc1cc(N)n(CC(=O)N2CCN(c3cnccn3)CC2)n1 952968894 FEMMMXJUQVTBOR-UHFFFAOYSA-N 301.354 -0.087 0 50 DBAA Cc1nc2c(c(=O)n1C)CN(C(=O)[C@H](C)Cn1cncn1)C2 1506425620 PYCCVKXJDRECFV-SECBINFHSA-N 302.338 -0.141 0 50 DBAA CS(=O)(=O)Cc1ccc(N2C[C@@H]3CNC[C@]3(CO)C2)nc1 1772805581 PNWORPYUSFINDR-GXTWGEPZSA-N 311.407 -0.356 0 50 DBAA CN1CCC[C@]2(CCCN2C(=O)c2cnc(C(N)=O)cn2)C1=O 2356141789 PPAJAVIJGVJGCV-HNNXBMFYSA-N 317.349 -0.198 0 50 DBAA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 8612896 IHNHAHWGVLXCCI-YVECIDJPSA-N 318.278 -0.299 0 50 DBAA in-vitro COc1cccc(CNCCN2CCOCC2)c1OCC(N)=O 19872477 GVPPQMBAKNVETD-UHFFFAOYSA-N 323.393 -0.019 0 50 DBAA Cc1nc(S(=O)(=O)N2CCOC[C@@H]2CC(=O)O)cn1C 72162028 OYEDTEZKSXCEKG-VIFPVBQESA-N 303.340 -0.407 0 50 DBAA CCn1cc(C(=O)N(C)C[C@@H]2C[C@H](F)CN2CC(N)=O)cn1 275651088 KPXRDTNAGHLLEW-RYUDHWBXSA-N 311.361 -0.127 0 50 DBAA Cc1cc(O)cc(=O)n1CCC(=O)N1CCC[C@H]2C(=O)NC[C@H]21 299742145 HVYPIGPVXLKSKQ-CHWSQXEVSA-N 319.361 -0.011 0 50 DBAA CNC(=O)[C@@H]1CN(C(=O)[C@@H](NC(=N)O)C(C)(C)C)CCO1 330461426 SDTDZCFSTLWXOY-DTWKUNHWSA-N 300.359 -0.543 0 50 DBAA CO[C@H]1C[C@@H](C(=O)N2CCN(c3ncccn3)CC2)N(C)C1 408026535 HURSKCASQWKTBS-STQMWFEESA-N 305.382 -0.156 0 50 DBAA CCC(=O)NCc1cc2n(n1)CCN(C(=O)c1cnon1)C2 426541808 ZNIJBYIMBUTITH-UHFFFAOYSA-N 304.310 -0.052 0 50 DBAA CN1CCN(c2cc(N[C@@H]3CCC(=O)NC3=O)ncn2)CC1 1167560764 RXEXEJCLWOCEOB-SNVBAGLBSA-N 304.354 -0.555 0 50 DBAA CN1C[C@@H](CN2CCN(CCn3cncn3)CC2)CCC1=O 1775982900 ZSZCGHCDKWDFRJ-AWEZNQCLSA-N 306.414 -0.236 0 50 DBAA NS(=O)(=O)C[C@H]1CCCN1C(=O)c1nc[nH]c2nccc1-2 1875267694 HBQHZQUMLNYIGL-MRVPVSSYSA-N 309.351 -0.197 0 50 DBAA C[C@@H]1C[C@H](NC(=O)Cc2cc[nH]n2)CN1C(=O)[C@H](O)C1CC1 1875337549 XTWNAVOWWFUBBY-LJWDBELGSA-N 306.366 -0.171 0 50 DBAA CC(C)N1CCN2C(=O)[C@H](NC(=O)/C=C/CN(C)C)C[C@H]2C1 1875374308 JPOHXNOOKICNFI-BUHQSOCUSA-N 308.426 -0.086 0 50 DBAA CCOCCS(=O)(=O)N[C@H]1CC(=O)N(c2cnn(C)c2)C1 2325782597 LLWMHIQXZZIKGC-JTQLQIEISA-N 316.383 -0.519 0 50 DBAA NC(=O)c1csc(N2CCN(Cc3cn[nH]n3)C[C@@H](O)C2)n1 97679988 ZZYKKCIJHJFDEJ-SECBINFHSA-N 323.382 -0.957 0 50 DBAA O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCO 206249293 LUYNVHQRIOEPNT-GFCCVEGCSA-N 305.334 -0.352 0 50 DBAA Cc1nc(CCNC(=O)C[C@H]2NC(=O)NC2=O)nc2c1CCC2 215230326 IAYFYAKRPSCMTG-LLVKDONJSA-N 317.349 -0.469 0 50 DBAA O=C(NCCO)[C@H]1CCN(c2ccc3c(c2)OCCO3)C1=O 366353201 CQRMLDPGLPPYRY-LLVKDONJSA-N 306.318 -0.081 0 50 DBAA O=C(NCc1nc(C2CC2)n[nH]1)N1C[C@@H]2COC[C@]2(C(=O)O)C1 659404163 COJXEWSZLHHIOF-YMTOWFKASA-N 321.337 -0.075 0 50 DBAA CO[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@@H]1O 824504884 SFCLNJBRUJYYCI-QWRGUYRKSA-N 301.320 -0.235 0 50 DBAA CN1C[C@@H]2COC[C@H](C1)N(S(=O)(=O)c1cnn(C)c1)C2 1704314377 YIWCBZUFKKBQMM-QWRGUYRKSA-N 300.384 -0.629 0 50 DBAA CCCN(CCN(C)C)C(=O)C(=O)N1CCO[C@@H]([C@@H](C)N)C1 1875266280 YQLDRTSMZQWZSU-CHWSQXEVSA-N 314.430 -0.639 0 50 DBAA CS(=O)(=O)N1CCC(NCCSc2cnn[nH]2)CC1 67740107 FQUMGZRVIRXHHG-UHFFFAOYSA-N 305.429 -0.090 0 50 DBAA CC(C)(CN1CC[C@@H](CNS(C)(=O)=O)C1)N1CCOCC1 67955641 LOFKTMCSMAYCRA-ZDUSSCGKSA-N 319.471 -0.032 0 50 DBAA O=C1NCC(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)C[C@@H]12 67973771 SMKLJVAMHVHQML-ZDUSSCGKSA-N 312.329 -0.049 0 50 DBAA O=C(CN1C(=O)CNC1=O)NC[C@@H]1COc2ccccc2C1 91694706 CQBPJXNBMKYREL-SNVBAGLBSA-N 303.318 -0.094 0 50 DBAA C[C@H]1CCCN(C(=O)CCN2CCCS2(=O)=O)[C@H]1CN 179224830 LCMGULAFHKASLA-RYUDHWBXSA-N 303.428 -0.002 0 50 DBAA CSCC[C@@H](O)C(=O)NCCNc1nc(C)cc(=O)[nH]1 222778029 BFVDRXVHLSJEQN-SECBINFHSA-N 300.384 -0.280 0 50 DBAA COc1ccc(Cn2nnnc2N2CCO[C@H](CO)C2)cc1 631153100 OZWBNJFPRBUOPC-ZDUSSCGKSA-N 305.338 -0.073 0 50 DBAA Cc1c[nH]ccc1=NCCNC(=O)[C@H]1NCCc2nc[nH]c21 827785159 GZMHKPZFCIPLDZ-AWEZNQCLSA-N 300.366 -0.050 0 50 DBAA CS(=O)(=O)Cc1ccc(N2CC[C@H](C(=O)O)[C@H](O)C2)nc1 1704304319 CRNRLXXQJQFEDW-WDEREUQCSA-N 314.363 -0.102 0 50 DBAA CN1CCn2nc(C(=O)N[C@@H]3CCCCNC3=O)cc2C1=O 1857680900 QUWZNVKXGGLUFA-SECBINFHSA-N 305.338 -0.633 0 50 DBAA C[C@@H]1C[C@H](NC(=O)Cc2cc[nH]n2)CN1C(=O)[C@@H](O)C1CC1 1875337550 XTWNAVOWWFUBBY-LQJRIPTKSA-N 306.366 -0.171 0 50 DBAA Nc1nnnn1CC(=O)N[C@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1 219250016 LZGPSXOJNUFLSI-YUSALJHKSA-N 317.353 -0.851 0 50 DBAA CN1CC(=O)N2CCN(CCn3cc(Cl)cn3)C[C@H]2C1=O 252502803 UTFNDNHBEMXAMA-NSHDSACASA-N 311.773 -0.479 0 50 DBAA CCc1ncnc(N2CCO[C@@H](CN(C)CC(N)=O)C2)c1F 275883893 YVTAOXACQJOCBO-JTQLQIEISA-N 311.361 -0.200 0 50 DBAA Cn1nc(C(=O)N[C@H]2COC[C@@H]2N2CCCCC2)ccc1=O 534631755 RIWASKKEHXSWBO-STQMWFEESA-N 306.366 -0.237 0 50 DBAA CCNC(=O)N1CCC(NC(=O)CN2CCC[C@H](O)C2)CC1 584889501 DLBJULSLKNIEOF-ZDUSSCGKSA-N 312.414 -0.247 0 50 DBAA C[C@H](NC(=O)COCC(N)=O)c1nc(-c2ccccn2)no1 670435043 AVQFNFDYRNJZFP-QMMMGPOBSA-N 305.294 -0.189 0 50 DBAA CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2ccncc2)CCO1 681942726 OIYBMERXUVQYOC-CYBMUJFWSA-N 321.333 -0.144 0 50 DBAA Cc1nccn1CCCC(=O)NC[C@]1(CO)COCCN1C 1615056435 XPADZSZYRGHPQQ-HNNXBMFYSA-N 310.398 -0.219 0 50 DBAA Cn1c(CN2CCCC2)nnc1[C@@H]1CCCN(C(CO)CO)C1 72425649 AABPGTPQGKBVJN-CYBMUJFWSA-N 323.441 -0.057 0 50 DBAA O[C@H]1CN(c2ncnc3c2CCNCC3)C[C@@H]1N1CCOCC1 72458774 APXGOPAXGGDHJR-GJZGRUSLSA-N 319.409 -0.954 0 50 DBAA Nc1nc(CNC(=O)c2cn(CC[C@H]3CCCCN3)nn2)n[nH]1 77337704 UMGRBIYEZKHGRV-SECBINFHSA-N 319.373 -0.559 0 50 DBAA O=S(=O)(N1CCOCC1)N1CCC2(CC1)OCCC[C@H]2O 91475089 HEMOROSRBABTQG-GFCCVEGCSA-N 320.411 -0.431 0 50 DBAA CCC[C@@H]1CN(S(=O)(=O)N2CCOCC2)C[C@H]1C(=O)O 91769573 QNKHESDBMBRZKL-GHMZBOCLSA-N 306.384 -0.004 0 50 DBAA O=C(c1ccc(N2CCOCC2)cc1)N1CCNC[C@H](O)C1 97480513 GTHXAYAWBICGOC-HNNXBMFYSA-N 305.378 -0.071 0 50 DBAA CCNC(=O)NC(=O)[C@H](C)N1CCN(C[C@@H](C)O)C[C@H]1C 241739095 QZYIVRDXLGSRPO-UTUOFQBUSA-N 300.403 -0.393 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(C[C@@H](O)c2ccccc2)CCO1 282125958 RAFGIZHDDQJDGD-LSDHHAIUSA-N 307.394 -0.162 0 50 DBAA CCCn1nnnc1CN1CCC([C@H](O)C(=O)NC2CC2)CC1 299753940 ZXUFCDAFOYKJIF-AWEZNQCLSA-N 322.413 -0.065 0 50 DBAA COC[C@@]1(C(N)=O)CCCN1Cc1nnnn1CC(F)(F)F 643823534 UKOUCEHTLPFKIO-SNVBAGLBSA-N 322.291 -0.298 0 50 DBAA Cc1c(S(=O)(=O)NCCN2CCC[C@@H](CO)C2)cnn1C 670463622 TVRYODTVGCZSAL-GFCCVEGCSA-N 316.427 -0.289 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3ccn(C)c3C)C2)C1 685943348 ZQHVTBMZXZDPMP-NSHDSACASA-N 318.377 -0.248 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(c3ncnc4[nH]ccc34)C2)C1 888098578 ILGJYBAKIXEKME-VIFPVBQESA-N 314.349 -0.259 0 50 DBAA CC1=NO[C@@H](COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)C1 1345042340 ORKHBPRHMNHFCC-NPNZPCOPSA-N 322.317 -0.143 0 50 DBAA COC(=O)c1cc(O)cc(C(=O)NC[C@H]2CCNC[C@@H]2O)c1 1565509440 JBNSQFXPDIVEGU-RNCFNFMXSA-N 308.334 -0.121 0 50 DBAA Cc1nc(CN(C)c2ncnc3c2ncn3C(CO)CO)no1 1875269311 VPOSVWJSRMPRAY-UHFFFAOYSA-N 319.325 -0.320 0 50 DBAA CN1C[C@@H](NC(=O)c2ccc(-n3nnnc3O)cc2)CC1=O 2325821618 ATCYUWWPSICVQQ-VIFPVBQESA-N 302.294 -0.672 0 50 DBAA COC(=O)[C@@]12COC[C@@H]1CN(C(=O)CCn1ccccc1=O)C2 2356165097 SVBUXPMQVGCFMN-LRDDRELGSA-N 320.345 -0.114 0 50 DBAA Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2CCO 541399 VSFGLWLXBWERSO-UHFFFAOYSA-N 305.294 -0.379 0 50 DBAA Cc1nnc(SCCNC(=O)C[C@H]2NC(=O)NC2=O)s1 214959250 GHPWCTDMNRYBLF-ZCFIWIBFSA-N 315.380 -0.347 0 50 DBAA O=C(C[C@H]1NC(=O)NC1=O)NCCc1cn2ccsc2n1 216099570 RKEYATZKSQLDPY-MRVPVSSYSA-N 307.335 -0.347 0 50 DBAA O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)CCc1cnccn1 219888579 MTSDOHJZCBHYOV-VXGBXAGGSA-N 309.322 -0.216 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(Cc2ccc(CO)cc2)CCO1 281935710 DPWRTJXQGRZCTP-HNNXBMFYSA-N 307.394 -0.203 0 50 DBAA CCN(CC)S(=O)(=O)CC(=O)N1CC[C@](C)(C(=O)O)C1 299745574 RDJPSSQSRZIKBI-LBPRGKRZSA-N 306.384 -0.019 0 50 DBAA CN1CCN(CC2(CNC(=O)c3[nH]cnc3C(=O)O)CC2)CC1 299797359 QCYQPHHLNPFQLB-UHFFFAOYSA-N 321.381 -0.135 0 50 DBAA Nc1c(C(=O)CSc2nnnn2-c2ccccc2)no[n+]1[O-] 670417525 QZJJJGYCJTYQOX-UHFFFAOYSA-N 319.306 -0.159 0 50 DBAA Cn1cc(C(=O)N2CC[C@@H]3OCc4cnnn4[C@@H]3C2)ccc1=O 1076080096 SAFUFWHOADMCRI-OLZOCXBDSA-N 315.333 -0.037 0 50 DBAA NC(=O)[C@]1(NC(=O)c2cc3c(nc2O)CCCC3=O)CCOC1 1418222677 RXPFGDDFFATARA-HNNXBMFYSA-N 319.317 -0.320 0 50 DBAA CCS(=O)(=O)N1CCN(C(=O)c2ccn3ncnc3c2)CC1 1857679709 RFSAXBVJQIHWRI-UHFFFAOYSA-N 323.378 -0.163 0 50 DBAA CCCN1Cc2nnc(CN(C)S(C)(=O)=O)n2[C@@H](C)C1=O 2356155047 VKOYBDXFTSJYRK-VIFPVBQESA-N 315.399 -0.017 0 50 DBAA CNC(=O)c1nn(C)cc1NS(=O)(=O)c1c(C)n[nH]c1C 2804434 NABWVDFSFAWZPY-UHFFFAOYSA-N 312.355 -0.080 0 50 DBAA NC(=O)C1CCN(CCc2nc3c([nH]2)CCCNC3=O)CC1 65463772 CONGXTHQLLJHMC-UHFFFAOYSA-N 305.382 -0.175 0 50 DBAA C[C@]1(O)CCN(C(=O)Cc2nc(-c3ccncc3)n[nH]2)C[C@@H]1O 102534967 OXEPSDDYOJKOFM-NHYWBVRUSA-N 317.349 -0.247 0 50 DBAA NC(=O)c1noc(CN2CCCN(c3ncccn3)CC2)n1 252509471 YOJLDFJFQCOAIQ-UHFFFAOYSA-N 303.326 -0.329 0 50 DBAA Cc1ccc(S(=O)(=O)N[C@@H]2[C@H](O)[C@H](O)[C@H]3CO[C@@H]2O3)cc1 257346204 UYFKYDCFEAQDKP-NJMOYASZSA-N 315.347 -0.881 0 50 DBAA CNC(=O)C1CN(C(=O)c2cc(N3CCOCC3)ccn2)C1 276102491 KUBYMPBXTWZRQF-UHFFFAOYSA-N 304.350 -0.264 0 50 DBAA Nc1n[nH]c(SCC(=O)NCCc2nc(C3CC3)no2)n1 584886589 VTYOCPXBCPLGCJ-UHFFFAOYSA-N 309.355 0.098 0 50 DBAA CC[C@H](C)[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)n1cnnn1 888089662 VSEKYNFVUQUAPC-LPEHRKFASA-N 301.372 -0.436 0 50 DBAA NC(=O)CN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)COc1ccccc1 1857707253 KISYRNQJPSWTKB-STQMWFEESA-N 317.345 -0.248 0 50 DBAA Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O 1676919 KRVABEGPNKGLOT-UHFFFAOYSA-N 319.286 -0.418 0 50 DBAA in-vivo CCOC(=O)N1CCC(N2CCN3C(=O)CNC(=O)[C@H]3C2)CC1 65526860 NOWGXERYHDJVGA-GFCCVEGCSA-N 324.381 -0.750 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCO[C@H](c2cccnc2)C1 219448424 YKFYJZXEMUFZLL-NSHDSACASA-N 304.306 -0.467 0 50 DBAA Cc1n[nH]c(C)c1CC(=O)N1CC[C@@H](CS(N)(=O)=O)C1 299766905 CLCIZXJHYHTHLN-SNVBAGLBSA-N 300.384 -0.294 0 50 DBAA CN(C(=O)N1CCOC[C@]12CCOC2)[C@H]1CCS(=O)(=O)C1 328841979 PXSICWUXUQSSHJ-WCQYABFASA-N 318.395 -0.283 0 50 DBAA CN(C)CCN1CCN(C(=O)[C@@H]2CC23CCNCC3)CCC1=O 534672374 JYRADIXIWSBRFN-AWEZNQCLSA-N 322.453 -0.001 0 50 DBAA C[C@H]1C(=O)N(C)[C@H](C)[C@H](C)N1C(=O)[C@@H]1CCS(=O)(=O)C1 585127244 UOXFJFVSQVLUPG-VPOLOUISSA-N 302.396 -0.113 0 50 DBAA CNS(=O)(=O)CC(=O)N1CCN(C2CCC2)C[C@@H](C)C1 646995523 PDNTUDLMKPBCGX-LLVKDONJSA-N 303.428 -0.132 0 50 DBAA Cn1nncc1S(=O)(=O)N1CC(C)(C)O[C@]2(CCOC2)C1 684605318 VFXGFTMCAVGYHG-GFCCVEGCSA-N 316.383 -0.226 0 50 DBAA CN1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)[C@@H](CO)C1 912749895 MMMXPSXGQBCYDP-LLVKDONJSA-N 305.334 -0.234 0 50 DBAA CCN1CCN(c2cc(N[C@H]3CCC(=O)NC3=O)ncn2)CC1 1857797770 ORGVUSSZJOXSCL-NSHDSACASA-N 318.381 -0.164 0 50 DBAA NC[C@H]1CN(C(=O)CNC(=O)c2ncccc2O)CCCO1 1875266474 KFLPQJPHGYSTLG-JTQLQIEISA-N 308.338 -0.907 0 50 DBAA O=C(N[C@@H]1C[C@H](Cn2cccn2)C[C@H]1O)C1(n2ccnn2)CC1 1875400621 GMLFDVGZPGJZTB-YNEHKIRRSA-N 316.365 -0.080 0 50 DBAA COC(=O)[C@@]12COC[C@@H]1CN(C(=O)CCCn1cncn1)C2 2356149455 AXOOQOOKNLZNOU-FZMZJTMJSA-N 308.338 -0.294 0 50 DBAA CC(C)C(=O)N1CCC(CNC(=O)Cn2[nH]nnc2=N)CC1 2356166544 BYEBPLBHGVIDPY-UHFFFAOYSA-N 309.374 -0.904 0 50 DBAA Cc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H]([C@H](C)O)C(=O)N3C2)cc1 14755611 ZCFVFEUPJZKRMI-CYUUQNCZSA-N 317.389 -0.067 0 50 DBAA CN1CCN(c2ncccc2CNC(=O)C2(C(N)=O)CC2)CC1 67833812 SSCXDTSYDFZZGS-UHFFFAOYSA-N 317.393 -0.285 0 50 DBAA CCOC(=O)N1CCN(C(=O)[C@H]2NCCc3[nH]cnc32)CC1 72424323 BRKHZGTWZCKKHD-LBPRGKRZSA-N 307.354 -0.103 0 50 DBAA Cn1nnc2cc(C(=O)NC[C@@H]3CN4CCN3CC4)cnc21 185096018 GLUHBZZZPOWEAG-LLVKDONJSA-N 301.354 -0.907 0 50 DBAA CCc1n[nH]c(SCC(=O)N2CC[C@](C)(O)[C@H](O)C2)n1 253605397 VPDAIPQSKPBRGN-PELKAZGASA-N 300.384 -0.197 0 50 DBAA COCCn1nnc2c1CCN(S(=O)(=O)C1COC1)C2 330342964 BLRUTKRSFVLOOV-UHFFFAOYSA-N 302.356 -0.989 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCOC[C@@H]1C[C@H](C)O 408242966 AOMCBVLTYPTDAY-ZMLRMANQSA-N 302.396 -0.094 0 50 DBAA CN(C)c1nc(O)cc(C(=O)N[C@H]2CNCCC2(F)F)n1 423692829 GIMMAGQNJMLFFQ-QMMMGPOBSA-N 301.297 -0.025 0 50 DBAA CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@@H]2CCCO2)CCO1 681943119 SVWQHKUSCYVYJI-NEPJUHHUSA-N 314.338 -0.674 0 50 DBAA O=C(CCn1cnnn1)N[C@@H]1C[C@H]2CO[C@H](C3CC3)CN2C1 1857721018 VJWYIYBRSGIRHF-AGIUHOORSA-N 306.370 -0.569 0 50 DBAA O=C(CCn1cnnc1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13 1857738543 MYQXTXNWCUOPEJ-RISCZKNCSA-N 305.338 -0.382 0 50 DBAA CN(C)C(=O)N1CCN(Cc2nnc([C@H]3C[C@H](N)C3)n2C)CC1 244626750 FSBLJTHPQVWQMC-HAQNSBGRSA-N 321.429 -0.181 0 50 DBAA CCn1cnc(S(=O)(=O)N2CC[C@@H](N3CCNCC3)C2)c1 261721436 QFBUUHZGBKCVGT-GFCCVEGCSA-N 313.427 -0.429 0 50 DBAA CN1CCO[C@@H]2CN(C(=O)CCC(=O)N3CCOCC3)C[C@@H]21 329925873 KEYPHLZASOXFTH-QWHCGFSZSA-N 311.382 -0.833 0 50 DBAA C[C@H](CN1CCOCC1)N(C)C(=O)N1CCS(=O)(=O)CC1 333464060 QBVBLQDUKVHUJZ-GFCCVEGCSA-N 319.427 -0.511 0 50 DBAA CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1cc(O)n[nH]1 666176794 ICWJUWFVPOVRHG-MRVPVSSYSA-N 302.356 -0.341 0 50 DBAA CN(CC(=O)N1C[C@H](N)CC[C@H]1C(F)(F)F)S(C)(=O)=O 888102231 AXAFWWMZNNBESK-SFYZADRCSA-N 317.333 -0.242 0 50 DBAA CC(C)[C@H]1CN2C[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C[C@H]2CO1 1857731918 UASCJODTTORIRR-ZQDZILKHSA-N 321.425 -0.107 0 50 DBAA CCN1CCN(c2cc(N[C@@H]3CCC(=O)NC3=O)ncn2)CC1 1857797769 ORGVUSSZJOXSCL-LLVKDONJSA-N 318.381 -0.164 0 50 DBAA CN1CC[C@@H](O)[C@H](C(=O)NC2CCN(c3ncccn3)CC2)C1 2100539396 GOQCIYTYLYHIMU-ZIAGYGMSSA-N 319.409 -0.126 0 50 DBAA Cc1ccc(C(=O)N2CCO[C@H](c3nnn(C)n3)C2)c(O)n1 2100547803 NLLSRXOSPVSFHQ-JTQLQIEISA-N 304.310 -0.167 0 50 DBAA COc1coc(Cn2ncc(N3CCNCC3)cc2=O)cc1=O 72154228 QVUNBZLDNQTMBM-UHFFFAOYSA-N 318.333 -0.337 0 50 DBAA CCS(=O)(=O)CC(=O)N[C@@H](c1cnn(C)c1)[C@H]1C[C@@H](O)C1 219963446 PUYXDJWTCJLWBD-IRUJWGPZSA-N 315.395 -0.217 0 50 DBAA Cn1ncnc1[C@@H](NC(=O)CCn1ccc(=O)[nH]c1=O)C1CC1 220458547 RVZWHUZLTUHNPS-LBPRGKRZSA-N 318.337 -0.677 0 50 DBAA CO[C@@H]1C[C@@H](c2nc(C)n[nH]2)N(C(=O)C2CN(C(C)=O)C2)C1 284581244 LENDRBNYTHOUJE-NEPJUHHUSA-N 307.354 -0.120 0 50 DBAA Cc1ccn(C[C@](C)(O)C(=O)N2CC(n3ccnn3)C2)c(=O)c1 365751144 AUCYLAZWSAJGON-HNNXBMFYSA-N 317.349 -0.417 0 50 DBAA Cc1ccc(S(N)(=O)=O)c(N2CCO[C@H](CO)C2)c1F 631154276 UKUIHVARQPBOAJ-VIFPVBQESA-N 304.343 -0.021 0 50 DBAA Cc1cn2cccc(C(=O)N[C@H]3CCO[C@H](CO)[C@H]3O)c2n1 1857697240 LPMMURITQIYPAV-XQQFMLRXSA-N 305.334 -0.117 0 50 DBAA Cc1cccc2nc(C(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)cn12 1875242581 VKMPDDGQKQEKBS-HBJVGIJOSA-N 303.318 -0.100 0 50 DBAA Cn1ccn2ncc(C(=O)N3C[C@@H]4CCS(=O)(=O)[C@@H]4C3)c12 2100534648 RLKBQLKGYRDXIR-GXSJLCMTSA-N 308.363 -0.068 0 50 DBAA O=C(Cn1nnc2ccccc2c1=O)NCCN1CCOCC1 13625086 UEZDORRXWRWBHI-UHFFFAOYSA-N 317.349 -0.760 0 50 DBAA CC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1cnc2n1CCCC2 67540774 VZGWLIULMPIPNV-JTQLQIEISA-N 307.354 -0.072 0 50 DBAA O=c1c2ccccc2cnn1CCNC[C@]1(O)CNCCOC1 77534828 FJXCFXRGCMDAIZ-INIZCTEOSA-N 318.377 -0.663 0 50 DBAA Cc1cc(C(=O)N2C[C@H](CO)[C@H](CN3CCOCC3)C2)no1 91950874 WCKHUSHPICCQPT-CHWSQXEVSA-N 309.366 -0.004 0 50 DBAA CC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)C[C@H]1C(=O)O 138473380 SJUXSKMCWBAOPN-QMMMGPOBSA-N 308.356 -0.048 0 50 DBAA Cc1ccn(CCC(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)n1 219359207 AUJQOQHIQMMECH-KBPBESRZSA-N 308.382 -0.514 0 50 DBAA COCCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2ncn[nH]2)C1 252538474 NBUNCYQAJQTKIM-DTORHVGOSA-N 321.341 -0.789 0 50 DBAA CNS(=O)(=O)c1cccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)c1 262924692 ZRRUAIAALCHYCV-QWRGUYRKSA-N 312.347 -0.068 0 50 DBAA CN(C)S(=O)(=O)N1CCC[C@H](c2ccn(CCO)n2)C1 426369455 XBQCAUJIFODZDX-NSHDSACASA-N 302.400 -0.139 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3ccn(C)c3)C2)C1 685942240 MMFZAIQMVNNYPL-LLVKDONJSA-N 304.350 -0.556 0 50 DBAA CCc1ncc(S(=O)(=O)NC2CCN(CCO)CC2)[nH]1 828759861 NFHHOXHPSDMWLR-UHFFFAOYSA-N 302.400 -0.293 0 50 DBAA NC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cc3n(n1)CCC3)C2 952849583 FCCPWHVBLNVPJE-BMIGLBTASA-N 304.350 -0.207 0 50 DBAA C[C@H]1C[C@H](C)CN(C(=O)CN(C(CO)CO)S(C)(=O)=O)C1 952879831 SLDJFLNTFIWGEY-QWRGUYRKSA-N 322.427 -0.894 0 50 DBAA O=C(c1cc(C2CC2)nnc1O)N1CCNS(=O)(=O)CC1 1875317707 AFYYFZIEAZRZBH-UHFFFAOYSA-N 312.351 -0.565 0 50 DBAA Cn1cc(C(=O)O[C@H]2C[C@](O)(C(F)(F)F)C2)c(=O)n(C)c1=O 2325790750 HENYBXGGZCLLHO-JCJUMFQOSA-N 322.239 -0.303 0 50 DBAA CCc1nccn1CCC(=O)N1CCO[C@H](c2nnn(C)n2)C1 2356137145 HDAGJIUHXWUVPR-NSHDSACASA-N 319.369 -0.041 0 50 DBAA CN1CCCN(CC(=O)NCc2nnc3n2CCCC3)CC1 220642256 FWXXOZNZDZCFAX-UHFFFAOYSA-N 306.414 -0.132 0 50 DBAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)N1CCOCC1 239025276 BIPQTCXQSRHGLD-OOAGNDBOSA-N 316.357 -0.102 0 50 DBAA C[C@H](NC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1)C(=O)O 262402951 BEYAJLFTSFPTEP-MKPLZMMCSA-N 308.338 -0.081 0 50 DBAA CN1CCN(C(=O)CN2CSCC2=O)C[C@@H]1c1nccn1C 276656752 MGEXZTHMEYVTFL-LLVKDONJSA-N 323.422 -0.232 0 50 DBAA COC(=O)[C@]1(NC(=O)[C@@H]2CCCCS2(=O)=O)CCOC1 408192114 KDRWLSBIXXTQMN-CABZTGNLSA-N 305.352 -0.598 0 50 DBAA CC(C)Cc1noc(CNC(=O)[C@@H]2CCC(=O)NC(=O)N2)n1 534581858 XHAPEEMCOOWHDW-QMMMGPOBSA-N 309.326 -0.128 0 50 DBAA CC(C)C[C@H](NC(=O)CNS(C)(=O)=O)c1ncnn1C 534652172 IPAVESMFJOCAGO-VIFPVBQESA-N 303.388 -0.432 0 50 DBAA CCN(CCn1cccn1)C(=O)Cc1cnc(O)n(C)c1=O 1506404377 CWGGYQAXBYWPNV-UHFFFAOYSA-N 305.338 -0.226 0 50 DBAA Cc1cccc(CN[C@H]2C[C@H]3C(=O)N[C@H]([C@H](C)O)C(=O)N3C2)c1 14748575 ZSLVWFWUSABJMW-CYUUQNCZSA-N 317.389 -0.067 0 50 DBAA COc1cc2c(cc1OC)CN1C(NC(=N)N)=NC(=O)[C@H]1C2 19797665 CSEIFFRVOZQNJD-SECBINFHSA-N 303.322 -0.190 0 50 DBAA Cn1nccc1C(=O)N1CC[C@]2(CCCN(CCO)C2=O)C1 91587264 ONLBQEUYYMJACY-OAHLLOKOSA-N 306.366 -0.133 0 50 DBAA O=C(O)[C@H]1CC2(CCN(C(=O)c3cnc[nH]c3=O)CC2)CN1 91617069 NATHMIQVPSEWHW-SNVBAGLBSA-N 306.322 -0.561 0 50 DBAA COc1ccccc1N1CC[C@H](NC(=O)[C@@H](C)NC(N)=O)C1=O 268108585 HWFBSIMSKNLLOI-ZJUUUORDSA-N 320.349 -0.027 0 50 DBAA CCN1CCN(C(=O)c2ccnc3c(C(N)=O)cnn23)[C@@H](C)C1 288561070 UBERRJPILCIVPA-JTQLQIEISA-N 316.365 -0.006 0 50 DBAA Cc1n[nH]c(SCC(=O)N2CCN(c3nc[nH]n3)CC2)n1 299795673 NFTWEMLYPAWFFS-UHFFFAOYSA-N 308.371 -0.328 0 50 DBAA Cc1ccnc(C2CCN(CC(=O)N3CCNC(=O)C3)CC2)n1 363807597 XFBUIVARWRRJGR-UHFFFAOYSA-N 317.393 -0.077 0 50 DBAA CNS(=O)(=O)[C@H]1CCCN(C(=O)CN2CSCC2=O)C1 365274723 QVQJNUVFIHOOLL-VIFPVBQESA-N 321.424 -0.941 0 50 DBAA COCCN1CCN(C(=O)[C@]2(C)CCN(C(C)=O)C2)CC1=O 371404657 SBWYIXGBQMZIKQ-OAHLLOKOSA-N 311.382 -0.438 0 50 DBAA COc1ccc2nc(CNC(=O)CNS(C)(=O)=O)[nH]c2c1 670449539 MHNHPBJHZJNIIJ-UHFFFAOYSA-N 312.351 -0.263 0 50 DBAA Cc1nc(CN2CCC(CNC(=O)Cn3cnnn3)CC2)no1 952871729 CPFBHCFIQIHQBV-UHFFFAOYSA-N 320.357 -0.607 0 50 DBAA Cc1ccc(C(=O)O)cc1CNC(=O)CN1CC[C@H](N)[C@@H](O)C1 1565510463 QHNYFQQWTSGDSI-KBPBESRZSA-N 321.377 -0.297 0 50 DBAA COC(=O)c1cc2n(n1)CCN(C[C@H](O)C1CCNCC1)C2 1857671749 NWCSPJNQHGKXMI-AWEZNQCLSA-N 308.382 -0.154 0 50 DBAA Cc1nnc(N2C[C@@H](C(=O)NCCn3cncn3)CC2=O)s1 1857730344 NGZAQCLCNLTWJF-VIFPVBQESA-N 321.366 -0.393 0 50 DBAA CCc1nccn1CCC(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2 1875243380 FCIFGSGCZDRBGB-NEPJUHHUSA-N 306.366 -0.191 0 50 DBAA COC(=O)[C@@H]1CC[C@@H](CN)CN1C(=O)CCc1cn(C)nn1 1875356552 QABXENBAUTVCJJ-JQWIXIFHSA-N 309.370 -0.513 0 50 DBAA Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCOC[C@@H](CO)C1 77388211 AIFNUTCEZVEJEW-GFCCVEGCSA-N 309.366 -0.213 0 50 DBAA CO[C@@H]1C[C@H](c2nc(C)no2)N(CC(=O)N2CCN(C)CC2)C1 328625443 KTRUUSFTRDJSNH-CHWSQXEVSA-N 323.397 -0.086 0 50 DBAA N=C(O)N[C@H](CO)C(=O)N1CCN(c2ccc(F)cn2)CC1 330699502 HJZXRHIXBSKWRR-SNVBAGLBSA-N 311.317 -0.687 0 50 DBAA O=C(Cn1ccc([C@@H]2CCCNC2)n1)NCCN1CCOCC1 426589053 OCWASCDPBRYVFJ-CQSZACIVSA-N 321.425 -0.202 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCc1n[nH]c(C)c1C 584897529 AQPDPRGMYGFTFV-VXGBXAGGSA-N 315.395 -0.113 0 50 DBAA O=S(=O)(NCCCN1CCC[C@H](CO)C1)c1cn[nH]c1 828711267 WVROXGSSPDBXIN-NSHDSACASA-N 302.400 -0.218 0 50 DBAA CN(CC1(O)CCOCC1)C(=O)[C@@H]1CCc2nnn(C)c2C1 1647198783 QRIDFTUNHGKYQI-LLVKDONJSA-N 308.382 -0.080 0 50 DBAA COCCn1nnc([C@H]2CN(CCCn3ccnc3)CCO2)n1 1857737867 HJHKNEOXVWACBC-CYBMUJFWSA-N 321.385 -0.020 0 50 DBAA O=C(CCC[C@@H]1NC[C@@H]2CNC[C@H]1C2)NCCc1nn[nH]n1 2100473708 VXOIRCJRYFUDMJ-TUAOUCFPSA-N 307.402 -0.774 0 50 DBAA C[C@@H](C(=O)N1CCC(c2nnc(O)n2C)CC1)N1CCOCC1 2325786861 NONQYOMCINKZPT-NSHDSACASA-N 323.397 -0.053 0 50 DBAA COc1cccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](C)C(=O)N3C2)c1 14540249 IEXQMWMEJKHLRJ-CDMKHQONSA-N 317.345 -0.087 0 50 DBAA CC(C)NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCN1CCCCC1=O 67817404 AFYBTZPABVFHHU-OLZOCXBDSA-N 324.425 -0.158 0 50 DBAA CN(CCC(=O)N1CCC2(CC1)[C@@H](O)C[C@H]2O)S(C)(=O)=O 91364672 GOARBKYJAKTDSL-PHIMTYICSA-N 320.411 -0.998 0 50 DBAA CC(=O)NC[C@H]1CN(C(=O)[C@H](N)Cc2ccccc2)CCO1 178136599 QIGCLRPMKBZYAA-LSDHHAIUSA-N 305.378 -0.080 0 50 DBAA CCC1=NO[C@H](C(=O)N2CCc3c(c(C(N)=O)nn3C)C2)C1 219708281 IULSXMPHYLSKEF-NSHDSACASA-N 305.338 -0.041 0 50 DBAA O=C1CC[C@]2(CCCN(CCn3cc[nH]c3=O)C2)CN1CCO 244633506 GEFAQROICARXOS-INIZCTEOSA-N 322.409 -0.127 0 50 DBAA CN1C(=O)c2ccc(C(=O)N3CCO[C@H](C(=O)O)C3)cc2C1=O 263028874 UHYDVWLNXDGWCG-NSHDSACASA-N 318.285 -0.162 0 50 DBAA CN(C(=O)N1CCOC[C@]12CCOC2)[C@@H]1CCS(=O)(=O)C1 328841977 PXSICWUXUQSSHJ-DGCLKSJQSA-N 318.395 -0.283 0 50 DBAA O=C(N[C@@H]1CCCN(S(=O)(=O)C2CC2)C1)N1CCOCC1 375639354 COXBKPPDWMKCCU-LLVKDONJSA-N 317.411 -0.015 0 50 DBAA CC(C)(C)c1noc(CNC(=O)NCCNS(C)(=O)=O)n1 534590933 DMTFDMOTSKGGSZ-UHFFFAOYSA-N 319.387 -0.285 0 50 DBAA CN1CCC(C)(C(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)CC1 823759483 NHXJCKWETMQTNI-KBPBESRZSA-N 311.426 -0.378 0 50 DBAA N=c1nn[nH]n1CC(=O)N[C@H](Cn1cccn1)c1ccccc1 827863928 GHFOBFQNWUYWQV-GFCCVEGCSA-N 312.337 -0.160 0 50 DBAA Cc1cccc(CNC(=O)CN2CCN(C(=O)CN)CC2)c1 1875317730 BBHWRWDHEKUQFO-UHFFFAOYSA-N 304.394 -0.286 0 50 DBAA O=C(C[C@@H]1CNC[C@H]1O)NCc1ccc(N2CCNC2=O)cc1 1875401812 SPNJTMXMQKNKDK-TZMCWYRMSA-N 318.377 -0.197 0 50 DBAA COc1nc(C(=O)N2CCN(c3nonc3C)CC2)nn1C 1940194943 DQANFEBLZGZCJE-UHFFFAOYSA-N 307.314 -0.522 0 50 DBAA N[C@]12CCc3c(no[n+]3[O-])[C@@]1(O)CC(c1ccccc1)=[N+]2[O-] 19320439 QHLQGVUONBZFTR-KBPBESRZSA-N 302.290 -0.500 0 50 DBAA CCN(Cc1nccn1CCOC)[C@H]1CS(=O)(=O)C[C@@H]1O 63870252 HGPXEZPCNHNECI-RYUDHWBXSA-N 317.411 -0.491 0 50 DBAA CN1CCC(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1 65362846 KDOHFHSILHEIIZ-LLVKDONJSA-N 303.428 -0.132 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)CN1CCCC1=O 67910329 XVUFHDSTKIXORR-RYUDHWBXSA-N 310.398 -0.595 0 50 DBAA CN(CCN(C)C1CC1)C(=O)[C@H]1CCCN(S(N)(=O)=O)C1 408518066 SQLXTLYQBNYKDF-NSHDSACASA-N 318.443 -0.546 0 50 DBAA CO[C@@H]1CN(S(=O)(=O)N(C)CC2CC2)C[C@H]1c1cnn[nH]1 657144200 DPTWHFHDMPFKNB-CMPLNLGQSA-N 315.399 -0.195 0 50 DBAA Cc1c(CC(=O)N[C@H]2COC[C@H]2Oc2cn[nH]c2)cnn1C 685941718 HDDLLRPBWZMATH-QWHCGFSZSA-N 305.338 -0.043 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cn(C)cn1 1704343128 TWHILIKZSDDTSB-ONGXEEELSA-N 316.383 -0.944 0 50 DBAA O=C1c2ccccc2[C@]2(O)Oc3c(oc(CO)cc3=O)[C@@]12O 1772715376 DOGCJNBVFLZYNX-GJZGRUSLSA-N 302.238 -0.246 0 50 DBAA O=C1CCCN1C[C@H]1CCN(C(=O)Cc2cc(O)nc(O)n2)C1 1875342136 ZBNVBMHOZUHPDB-SNVBAGLBSA-N 320.349 -0.099 0 50 DBAA CC1(C)O[C@@H]2[C@@H](C(=O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 5033976 RRTBBKSJPNRFCG-MCHASIABSA-N 321.293 -0.089 0 50 DBAA in-vitro CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H]2O1 5762619 XKPDAYWPKILAMO-IOSLPCCCSA-N 323.309 -0.888 0 50 DBAA in-vitro CC(C)c1cc(C(=O)N[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)on1 65489314 WLWHGLWUSDVSHV-SCZZXKLOSA-N 306.322 -0.373 0 50 DBAA CN1CCN(c2cnccn2)C[C@]12CCC(=O)N(CCO)CC2 107685139 IMMQGOIEOYWFDY-MRXNPFEDSA-N 319.409 -0.028 0 50 DBAA Nc1nc2c(c(C(=O)NCCN3CCNCC3)n1)CCCC2 221311878 FVRJEWZYNPFVHM-UHFFFAOYSA-N 304.398 -0.427 0 50 DBAA Cc1nc(CN2CCN(C(=O)[C@H]3COCCN3)CC2)oc1C 237731361 OCTMWDSEAVARIF-CYBMUJFWSA-N 308.382 -0.076 0 50 DBAA Nc1nnnn1CC(=O)N[C@H](c1cccs1)[C@H]1C[C@@H](O)C1 244724431 MTXOQTCQEJCKHA-RNSXUZJQSA-N 308.367 -0.055 0 50 DBAA CCNC(=O)N1CC[C@H](NC(=O)COCc2ccnn2C)C1 285380879 UMFVYUMRIFVNJD-NSHDSACASA-N 309.370 -0.143 0 50 DBAA C[C@H]1CN(c2nc3c(c(O)nc(=O)n3C)n2C)[C@@H](C)CN1C 408435864 QUQHCZPXFDCMFU-IUCAKERBSA-N 306.370 -0.099 0 50 DBAA Cn1nc(CN2CCCC[C@H](N[C@H]3CCOC3)C2=O)n(C)c1=O 952889914 OVSMQVOIYBWWPL-RYUDHWBXSA-N 323.397 -0.622 0 50 DBAA COc1cccc2c1CC[C@]2(N)C(=O)N1CCOC2(CNC2)C1 1615552600 FSJQXKABNKVQEP-QGZVFWFLSA-N 317.389 -0.004 0 50 DBAA CN1CCN(C(=O)c2cnc[nH]c2=O)C[C@]12CCNC(=O)CC2 91518897 ZZIAMVCPWCLNFA-HNNXBMFYSA-N 319.365 -0.804 0 50 DBAA CN(CC(=O)O)[C@H]1CN(C(=O)C(F)(F)C(F)F)C[C@H]1O 328595828 FXMXTWMZISHJNX-NTSWFWBYSA-N 302.224 -0.525 0 50 DBAA CC[C@@H]1[C@@H](C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2OC)CCN1C 630083314 OLOOQADTVXEVOW-QCNOEVLYSA-N 304.412 -0.355 0 50 DBAA O=C(Cc1n[nH]c2ccccc12)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857671478 YMOUOFQXGOHVTQ-QHSBEEBCSA-N 303.318 -0.251 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ncc[nH]1 2356153528 KTHNONYMRQLZMW-IUCAKERBSA-N 302.356 -0.954 0 50 DBAA CN1CCC(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)CC1 65362847 KDOHFHSILHEIIZ-NSHDSACASA-N 303.428 -0.132 0 50 DBAA O=C(O)CN1CCC([C@]2(c3cccnc3)NC(=O)NC2=O)CC1 67673209 HDZJZRCHRXSUTO-OAHLLOKOSA-N 318.333 -0.087 0 50 DBAA O=C1N[C@](c2cccnc2)(C2CCNCC2)C(=O)N1CCO 67756807 URZQXHNZWDCMLZ-HNNXBMFYSA-N 304.350 -0.179 0 50 DBAA Cc1cc(C(=O)N2C[C@H](CO)[C@H](CN(C)CCO)C2)nc(C)n1 91550490 NXPAOQWRQMNMIO-ZIAGYGMSSA-N 322.409 -0.302 0 50 DBAA CCn1ncnc1[C@H](NC(=O)CN1C(=O)CNC1=O)C1CC1 252509710 YTSKZEYXIVEIGB-LLVKDONJSA-N 306.326 -0.583 0 50 DBAA CN1CCO[C@H](C(=O)N2CCN(C)[C@@H](c3nccn3C)C2)C1 276801554 WGSAJYKQPNQPCM-OLZOCXBDSA-N 307.398 -0.434 0 50 DBAA C[C@H]1CN(C(=O)c2cnn3ncccc23)CCN1S(C)(=O)=O 408281213 NFVFLVJQLSAUSM-JTQLQIEISA-N 323.378 -0.165 0 50 DBAA Cc1cc(C)c2nonc2c1S(=O)(=O)N[C@H]1COC[C@@H]1O 584885545 SVQVMCDPBOMPAU-IUCAKERBSA-N 313.335 -0.122 0 50 DBAA CC[C@@H]1CN(C(=O)Cc2cnnn2C)C[C@H]1N1CCOCC1 669317920 AOKIDOMCPLKBPA-TZMCWYRMSA-N 307.398 -0.073 0 50 DBAA CC(C)(C(=O)N[C@H]1C[C@@H](O)[C@@H]1n1cccn1)N1CCOCC1 888079157 FVGZOHLHQJDVSH-YNEHKIRRSA-N 308.382 -0.216 0 50 DBAA CS(=O)(=O)N1CC(C(=O)N2C[C@H]3C[C@@H](O)CC[C@H]3C2)C1 910469489 MEAMLFAMBFPEQJ-UMNHJUIQSA-N 302.396 -0.503 0 50 DBAA O=C(N[C@H]1CCOC[C@@H]1OCCO)c1nnc2n1CCCCC2 1565529176 CFDAHSJHEXENCB-RYUDHWBXSA-N 324.381 -0.099 0 50 DBAA O=C(Cn1ncnn1)N[C@H]1CCOC[C@@H]1OCc1ccccn1 1565529944 PZQMYNRUDVLHAX-STQMWFEESA-N 318.337 -0.441 0 50 DBAA CC(C)(CS(C)(=O)=O)C(=O)N=c1nc[nH]n1-c1ncccn1 1875315626 BSWDQBRWHNNEGC-UHFFFAOYSA-N 324.366 -0.512 0 50 DBAA O=Cc1c(N2CCN(CCO)CC2)nc2ccccn2c1=O 19691619 FCEROVJQCFXAHY-UHFFFAOYSA-N 302.334 -0.379 0 50 DBAA O=C1CN(C(=O)c2ccccc2NC(=O)[C@@H]2C=CCN2)CCN1 65395890 WNLFBWSMWAIZDL-ZDUSSCGKSA-N 314.345 -0.275 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCc1nc(-c2ccccc2)n[nH]1 215797324 IURMWINJIQUFJD-UHFFFAOYSA-N 314.305 -0.360 0 50 DBAA Cn1ccc(NC(=O)CN2CCCN(S(C)(=O)=O)CC2)n1 244619952 FJCCKOKQSQFBBI-UHFFFAOYSA-N 315.399 -0.674 0 50 DBAA C[C@H](O)C(=O)N[C@H]1C[C@H](c2nnc(Cn3ccnc3)n2C)C1 244773857 PHXIADTZTSAKPY-DCAQKATOSA-N 304.354 -0.197 0 50 DBAA O=C(O)[C@@H]1COCCN1C(=O)Cn1c(=O)[nH]c2ccccc21 262459053 IEZGRQWJGBAYPP-NSHDSACASA-N 305.290 -0.358 0 50 DBAA O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1C[C@@H](O)CN1 299748473 HDQVXLCNIGKCNS-ZIAGYGMSSA-N 311.426 -0.140 0 50 DBAA O=[N+]([O-])c1ccccc1S(=O)(=O)NC1(CCO)CNC1 398039670 ORZIIZXPZLQKKX-UHFFFAOYSA-N 301.324 -0.403 0 50 DBAA Cn1nnc(CNC(=O)c2cncc(N3CCOCC3)c2)n1 490603895 SOEYPGNPOALYNE-UHFFFAOYSA-N 303.326 -0.628 0 50 DBAA CN1C(=O)C[C@@H](NCCNS(C)(=O)=O)[C@@H]1c1cccnc1 583620159 JMUBADPADRYKLF-YPMHNXCESA-N 312.395 -0.508 0 50 DBAA COCCN1CC[C@@H](NC(=O)c2c[nH]nc2[C@H]2CCNC2)C1 662451444 BBWSRVJSUVAQFZ-NWDGAFQWSA-N 307.398 -0.063 0 50 DBAA NS(=O)(=O)C1CN(CC(=O)NCC2(c3ccccc3)CC2)C1 930729270 ICBOEJVUFZEIBB-UHFFFAOYSA-N 323.418 -0.193 0 50 DBAA Cc1nc(N2CCN(CC(=O)N3CCO[C@H](C)C3)CC2)n[nH]1 931625662 NKCRCRDHFFOZME-LLVKDONJSA-N 308.386 -0.518 0 50 DBAA O=C(NCCn1ccnn1)[C@@H]1CC(=O)N(Cc2ccncc2)C1 952867884 VEVWRFFMOMQDFP-CYBMUJFWSA-N 314.349 -0.162 0 50 DBAA CC1=C(C(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)OCCO1 1506417537 NJZOKKPRMXQYNK-SNVBAGLBSA-N 320.367 -0.959 0 50 DBAA CO[C@H]1CN(S(=O)(=O)N(C)CC2CC2)C[C@@H]1c1cnn[nH]1 1857528686 DPTWHFHDMPFKNB-PWSUYJOCSA-N 315.399 -0.195 0 50 DBAA O=S(=O)(C1CC1)N1CCC[C@H](Cn2cc(CO)nn2)C1 23581467 JISXVEGUBOCQBM-SNVBAGLBSA-N 300.384 -0.025 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CN(C)Cc1ccccn1 67692248 PSBQEZANZYJSHD-AAEUAGOBSA-N 305.382 -0.812 0 50 DBAA O=C(NC1CC1)[C@H]1CCCN(C2CCN(C(=O)CO)CC2)C1 71388829 ITJLLTQGGLEWOA-LBPRGKRZSA-N 309.410 -0.040 0 50 DBAA CNCCN1C(=O)CC[C@@H]2CN(C(=O)C3(C(N)=O)CC3)CC[C@@H]21 216849893 FBDVNTOZZYSVMS-NEPJUHHUSA-N 322.409 -0.689 0 50 DBAA Cc1nc2n(n1)C[C@@H](NC(=O)N[C@H]1CCc3ncnn3C1)CC2 332850421 VRYIOTGXBFVLCS-QWRGUYRKSA-N 316.369 -0.193 0 50 DBAA CNS(=O)(=O)CC(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C 408401380 CVODEJJUTIVFFX-MRVPVSSYSA-N 323.440 -0.648 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCC[C@@H]2CO)cn1 408520458 GMWKXSIXOPPEGH-GHMZBOCLSA-N 313.379 -0.120 0 50 DBAA O=C(NC[C@H]1CCCO1)N1CCN(CCn2cncn2)CC1 426575106 YBPJEGXTTXPWQS-CYBMUJFWSA-N 308.386 -0.216 0 50 DBAA CNS(=O)(=O)CC(=O)N1CCN(C2CCC2)C[C@H](C)C1 646995524 PDNTUDLMKPBCGX-NSHDSACASA-N 303.428 -0.132 0 50 DBAA CCn1nncc1C(=O)N[C@H]1COC[C@H]1Oc1cnn(C)c1 888093811 UTNYKNHCCOKTCH-CMPLNLGQSA-N 306.326 -0.392 0 50 DBAA C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(N)=O)n1ccc(C(F)(F)F)n1 1362962139 WOAHKRKZXLKKFP-RNJXMRFFSA-N 320.271 -0.090 0 50 DBAA CC(C)N1CCNC(=O)[C@@H]1CC(=O)N1C[C@H]2C[C@H](O)C[C@H]2C1 1775979498 JCKNPSHQUAOYFV-DGAVXFQQSA-N 309.410 -0.185 0 50 DBAA COC(=O)/C=C/CNC(=O)CCn1nc2ccccn2c1=O 1875312110 SVTHOLNJZZYVGG-GQCTYLIASA-N 304.306 -0.269 0 50 DBAA C=CC(=O)N(C)CC(=O)NC[C@@H]1CCCN1S(=O)(=O)CC 1875380424 ONVRSDDHPHKXFF-NSHDSACASA-N 317.411 -0.439 0 50 DBAA Cn1ccnc1C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2 2356134198 CUDWYSXLIIOHGQ-FZMZJTMJSA-N 309.366 -0.073 0 50 DBAA O=C1NCCN2CCN(C(=O)c3cc(C(F)(F)F)n[nH]3)C[C@@H]12 67690796 SGYXYSRKNJGAPC-QMMMGPOBSA-N 317.271 -0.315 0 50 DBAA Cn1c(CN2CCOCC2)nnc1C1CCN(CCN)CC1 77388168 KOSCWWDXFCEGLI-UHFFFAOYSA-N 308.430 -0.215 0 50 DBAA Nc1nccc(N2C[C@@H](CO)C[C@H](CN3CCOCC3)C2)n1 91746181 FGSUCBYMYJAKRE-OLZOCXBDSA-N 307.398 -0.174 0 50 DBAA CCc1c(C)nn(CCNC(=O)C[C@@H]2NC(=O)NC2=O)c1C 216373490 PIOLGEKIUHLNNR-NSHDSACASA-N 307.354 -0.223 0 50 DBAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)N1CCOCC1 239025277 BIPQTCXQSRHGLD-WKKWAXIPSA-N 316.357 -0.102 0 50 DBAA NC(=O)C1CCN(CCCNS(=O)(=O)c2cn[nH]c2)CC1 584891793 WOPRSDKIWAYUAM-UHFFFAOYSA-N 315.399 -0.725 0 50 DBAA OCCCN=c1[nH]cc(Br)c(=NCCCO)[nH]1 585092742 LXRDGXTWPWSXEB-UHFFFAOYSA-N 305.176 -0.329 0 50 DBAA CCc1[nH]ccc1C(=O)N1CC(N2C[C@H](C(=O)NC)CC2=O)C1 685942620 PSFBCSAGVYHILO-SNVBAGLBSA-N 318.377 -0.004 0 50 DBAA CCn1nc(C)c(CN2CCN([C@@]3(C(N)=O)CCOC3)CC2)n1 886093783 HYYBAFYVDXRSLF-HNNXBMFYSA-N 322.413 -0.632 0 50 DBAA O=C1C[C@H]2NCC[C@H]2N1CCN1CCN(c2ncccn2)CC1 1857688128 UZNQPNHSIYFACO-ZIAGYGMSSA-N 316.409 -0.439 0 50 DBAA CC(C)N1C[C@@H](C(=O)NS(=O)(=O)[C@H]2CCOC2)CC1=O 1875258290 IXDKUXIVBFDEHO-UWVGGRQHSA-N 304.368 -0.522 0 50 DBAA CN(C(=O)CCn1c(=O)c2nc[nH]c2n(C)c1=O)C1CCC1 1875339579 PAQRHEGEOUPUGR-UHFFFAOYSA-N 305.338 -0.176 0 50 DBAA C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccsc3)CN2C1=O 14533969 JXPKKWOUYLPHDI-QTKMDUPCSA-N 309.391 -0.314 0 50 DBAA O=C(NCCNC(=O)[C@H]1C[C@@H](O)CN1)c1ccccc1Cl 97574921 KXFOMDHADKWMMK-BXKDBHETSA-N 311.769 -0.091 0 50 DBAA Nc1n[nH]c(C2CCN(C(=O)Cn3ccccc3=O)CC2)n1 426433699 UHQUNPFTQWZXQP-UHFFFAOYSA-N 302.338 -0.045 0 50 DBAA CS(=O)(=O)NCC(=O)NCc1cccc(-c2nn[nH]n2)c1 534665528 XMTTVSZCXPMIPX-UHFFFAOYSA-N 310.339 -0.968 0 50 DBAA CN1CCN(C(=O)c2ccc(NC(=O)[C@H]3CC(=O)N3)cc2)CC1 667086676 ROGOZOAETYRBGD-CYBMUJFWSA-N 316.361 -0.099 0 50 DBAA Cc1cc(N)n(CC(=O)N[C@H]2C[C@H](c3nnc(CO)n3C)C2)n1 244787561 PZJRWFGAWIWQCR-MGCOHNPYSA-N 319.369 -0.543 0 50 DBAA N[C@@H]1CN(S(=O)(=O)c2cccc3nsnc23)C[C@H]1O 534632084 WLDZWCZVJHUXLN-HTRCEHHLSA-N 300.365 -0.616 0 50 DBAA Cn1nc2cccc(S(=O)(=O)NC[C@@H]3CNCCO3)c2n1 534634313 SQMOZGAITAHKCB-VIFPVBQESA-N 311.367 -0.765 0 50 DBAA NS(=O)(=O)c1cc(C(=O)N2CCc3c(O)ncnc3C2)co1 1466866001 FLCBYFBGZJYCGY-UHFFFAOYSA-N 324.318 -0.379 0 50 DBAA O=C(N[C@@H]1C[C@H]2CO[C@@H](C3CC3)CN2C1)c1ncc[nH]c1=O 1857737936 KBXWIKCWMAIUEM-GRYCIOLGSA-N 304.350 -0.249 0 50 DBAA Cn1ncc2c(O)nc(CCC(=O)N3CC=C(C(=O)O)C3)nc21 2325865223 SKFMMCUKCWESBV-UHFFFAOYSA-N 317.305 -0.145 0 50 DBAA Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12 15020134 FAGLTVBWEMHJRP-NMFUWQPSSA-N 308.286 -0.081 0 50 DBAA in-vitro Cn1nc2n(c1=O)C[C@H](C(=O)N1C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C1)CC2 71746961 GUTSTTWKSPOZAC-NAWOPXAZSA-N 318.377 -0.220 0 50 DBAA O=C(CCc1cccnc1)N1C[C@H](O)[C@@H](N2CCOCC2)C1 71749845 QPYRLNIEUSVSAR-GJZGRUSLSA-N 305.378 -0.082 0 50 DBAA COc1ccc(CNC(=O)CN2CC[C@@H](N)[C@H](O)C2)cc1OC 82096470 ZOKXIAFGJLYHEJ-CHWSQXEVSA-N 323.393 -0.286 0 50 DBAA Cc1ccc(C(=O)N2C[C@H](CO)[C@H](CN(C)CCO)C2)nc1 91745336 RSBAYJCKFVQEOM-ZIAGYGMSSA-N 307.394 -0.005 0 50 DBAA O=C(Cn1nccn1)N1CCN(c2ccncc2)C[C@@H](O)C1 97674132 IMERUOMSUSKZMB-CYBMUJFWSA-N 302.338 -0.617 0 50 DBAA Cn1nccc1CNC(=O)[C@@H]1C[C@H]1C(=O)NCc1ccnn1C 194917711 AMUVIHUVNVGPHM-CHWSQXEVSA-N 316.365 -0.278 0 50 DBAA CC[C@H](C)NC(=O)CN(C)CC(=O)N[C@H]1CCS(=O)(=O)C1 248183137 ZZWXLYZUKNJYKU-QWRGUYRKSA-N 319.427 -0.864 0 50 DBAA CN1CCN([C@H]2CN(C(=O)CCCn3cccn3)C[C@@H]2O)CC1 252482215 DATNRAXFARYMRA-GJZGRUSLSA-N 321.425 -0.518 0 50 DBAA C[C@]1(c2ccc(C(=O)N3CCNCC3)cc2)NC(=O)NC1=O 262249802 CIGDIHDCCLZTIE-OAHLLOKOSA-N 302.334 -0.213 0 50 DBAA CN1CCN(C(=O)CN2CCOCC2=O)C[C@H]1c1nccn1C 365943296 AKNPXBZMTKZMEA-LBPRGKRZSA-N 321.381 -0.906 0 50 DBAA Cc1nc(O)c2c(n1)CCN(C(=O)[C@@H]1CCCN1C(N)=O)CC2 426406007 AWXMDVHAZQPLPN-LBPRGKRZSA-N 319.365 -0.039 0 50 DBAA O=C(Cn1ccc([C@H]2CCCNC2)n1)N1CCN(CCO)CC1 426712588 GPMRNLGUGIYVTE-AWEZNQCLSA-N 321.425 -0.513 0 50 DBAA COCCN1CC[C@H](CN(C)C(=O)CN2CCN(C)C2=O)C1 584884681 ZSWAPQSYXCNKSA-CYBMUJFWSA-N 312.414 -0.220 0 50 DBAA CN(c1ccc(C(=O)N[C@H]2COC[C@@H]2O)cc1)S(C)(=O)=O 584894865 WPBQUYOCGNYYDZ-RYUDHWBXSA-N 314.363 -0.428 0 50 DBAA CC(C)CO[C@@H](C)C(=O)N1CCS(=O)(=O)C[C@@H]1C(=O)O 643431327 HHBBXFSTEFROLN-VHSXEESVSA-N 307.368 -0.242 0 50 DBAA COC(=O)N1CC(C)(NC(=O)N[C@@H]2CCc3c(nnn3C)C2)C1 1616033026 ZIRPOQFAHQIGED-SECBINFHSA-N 322.369 -0.188 0 50 DBAA CC[C@@H](C(=O)NCCCNC(=O)c1ccc(C(N)=O)[nH]1)N(C)C 1687123495 QTBLZJQXBBWOKN-LBPRGKRZSA-N 323.397 -0.310 0 50 DBAA CN1CCC[C@]2(CO)CCN(c3cc4nncn4c(N)n3)C[C@@H]12 1704311101 YDZSTNQUBDWSGD-IAQYHMDHSA-N 317.397 -0.011 0 50 DBAA O=C([C@@H]1CCCN1C1CCNCC1)N(CCO)Cc1ncc[nH]1 1704313835 KIJQQOSOHFODJN-AWEZNQCLSA-N 321.425 -0.053 0 50 DBAA Cc1cnc(C(=O)N2CC[C@@H](O)[C@@]3(CCCNC3=O)C2)cn1 2356157847 TXLRNYHVKQUYNU-IUODEOHRSA-N 304.350 -0.112 0 50 DBAA CN(C)C[C@H]1[C@@H]2CC[C@@]3(CN(C(=O)c4nc(=O)n(C)[nH]4)C[C@@H]13)O2 2356167113 SRCJJRYDPUIOMK-LMCGPQHNSA-N 321.381 -0.710 0 50 DBAA O=C1NCCN2CCN(C(=O)c3cc(C(F)(F)F)n[nH]3)C[C@H]12 67690798 SGYXYSRKNJGAPC-MRVPVSSYSA-N 317.271 -0.315 0 50 DBAA NS(=O)(=O)c1ccc(C(=O)NCCCn2ccnn2)cc1 215137215 ZLGAWIOXMSFCPR-UHFFFAOYSA-N 309.351 -0.254 0 50 DBAA COCc1nnc(NC(=O)CN(C)[C@H]2COC[C@@H]2O)s1 244774234 PQBQYGTYBANVMJ-YUMQZZPRSA-N 302.356 -0.686 0 50 DBAA N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCC[C@@H](N2CCNCC2=O)C1 249119846 GTOQBWDDRPXQTA-QZPUYBJASA-N 320.437 -0.217 0 50 DBAA O=C(O)[C@@H]1[C@@H]2CCN(C(=O)N3CCS(=O)(=O)CC3)C[C@H]21 721690315 KWSJPUMJGRMECD-OPRDCNLKSA-N 302.352 -0.511 0 50 DBAA COC1(C(=O)N2CCO[C@@H](c3nc(=O)o[nH]3)C2)CCOCC1 2325821886 KDCRLVCKLZQAOM-SECBINFHSA-N 313.310 -0.542 0 50 DBAA COc1nc(C(=O)N(C)[C@@H]2C[C@@H]3CNC(=O)C[C@@H]3C2)nn1C 2356147544 BFLRZWSCUNODPZ-AEJSXWLSSA-N 307.354 -0.190 0 50 DBAA Cc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)cc1F 14531233 BDZMWUZLLGWJKK-UBHSHLNASA-N 321.352 -0.316 0 50 DBAA Cn1nnc(-c2ccc(C(=O)N3CCC(O)(CO)CC3)cc2)n1 71315510 KUMGSUULRZPBOL-UHFFFAOYSA-N 317.349 -0.164 0 50 DBAA NCCn1cc(C(=O)NCc2nc(-c3ncccn3)no2)nn1 77436827 HENKJAQCGRTHHW-UHFFFAOYSA-N 315.297 -0.993 0 50 DBAA CN1CC[C@@H](NC(=O)N2CCN(Cc3nccn3C)CC2)C1=O 163813935 SGEFHBBFLYPQFK-GFCCVEGCSA-N 320.397 -0.522 0 50 DBAA Cc1n[nH]c([C@H]2CN(C[C@@H](O)CN3CCCC3=O)CCO2)n1 229303014 MRTNOUXUNUFAIX-VXGBXAGGSA-N 309.370 -0.530 0 50 DBAA O=C(CN1CCNCC1=O)NC[C@H](O)c1ccccc1Cl 238005336 MFXPFCNRTNIREX-LBPRGKRZSA-N 311.769 -0.079 0 50 DBAA O=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN(CCCN4CCOCC4)C(=O)[C@H]13)O2 242687745 UUKNQAYEDYLCKR-FOCJUVANSA-N 322.361 -0.425 0 50 DBAA C[C@H](c1nnnn1C)N1CC(S(=O)(=O)NC2CCCC2)C1 364920536 ZLLSOGGMWNUHDJ-SECBINFHSA-N 314.415 -0.183 0 50 DBAA Cn1cnc(S(=O)(=O)N2CCO[C@H](c3cnn(C)c3)C2)c1 408396229 YHBRHPMGMBLCSG-NSHDSACASA-N 311.367 -0.084 0 50 DBAA CO[C@@H]1CCCCN(CC(=O)NCCc2nnc(C)n2C)C1=O 888076169 CIHBDXUEPRNANW-GFCCVEGCSA-N 323.397 -0.190 0 50 DBAA CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C 84765 YULCFIQJHSAXCU-UHFFFAOYSA-N 308.386 -0.276 0 50 DBAA biogenic CC(=O)OCCN(CCOC(C)=O)c1c(C)[nH]c(=O)[nH]c1=O 2916675 WAVFHFTXXFGIIT-UHFFFAOYSA-N 313.310 -0.696 0 50 DBAA O=C1CC[C@@H](C(=O)N2CCCO2)CN1CCN1CCOCC1 19223215 JYYFBTZGQDTIRR-CYBMUJFWSA-N 311.382 -0.279 0 50 DBAA Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@]1(O)CCCNCC1 72164195 XUWUFEZUJUYGAD-CYBMUJFWSA-N 316.427 -0.180 0 50 DBAA Cc1ccc(O[C@H]2COCC[C@H]2NC(=O)Cn2ncnn2)cn1 223700325 SMOCDKKAQHPLJV-OLZOCXBDSA-N 318.337 -0.271 0 50 DBAA COc1cncc([C@@H](NC(=O)Cn2ncnn2)[C@H]2C[C@@H](O)C2)c1 252536924 JUOIEVSPACJJLH-PXWWUCIGSA-N 318.337 -0.295 0 50 DBAA CN(C)C(=O)CN1CCC(NC(=O)N2CCCOCC2)CC1 408120473 WTGRJYULAPGDBJ-UHFFFAOYSA-N 312.414 -0.029 0 50 DBAA Cc1nn(C)c(C(=O)N2CCN3CCNC(=O)[C@@H]3C2)c1Cl 426734162 SXZBTKGZOSTUAN-VIFPVBQESA-N 311.773 -0.362 0 50 DBAA NC(=O)[C@H]1CN(C(=O)Cc2ccc(F)c(F)c2)C[C@@H]1C(N)=O 585131491 XHPRYIMSZBYSAP-IUCAKERBSA-N 311.288 -0.448 0 50 DBAA Cc1ccc(S(=O)(=O)N[C@H](CO)CN2CCOCC2)cc1 864097182 PWNOCLQOOBDFLN-ZDUSSCGKSA-N 314.407 -0.034 0 50 DBAA CCN(Cc1noc(C)n1)C(=O)[C@@H]1CCCN(CC(N)=O)C1 952963867 LJOZWCUOAHEWNA-LLVKDONJSA-N 309.370 -0.076 0 50 DBAA CS(=O)(=O)c1ccc(N2CC[C@@]3(CNC(=O)CO3)C2)nc1 1775983630 PPUXUXYQNWBNNU-CYBMUJFWSA-N 311.363 -0.420 0 50 DBAA Cn1[nH]c(COC(=O)C2CN(c3ncc(F)cn3)C2)nc1=O 2325821620 AZWMMNRBPQGUEB-UHFFFAOYSA-N 308.273 -0.783 0 50 DBAA CCCn1c(=O)c2c(nc3n(CCO)c(C)cn23)n(C)c1=O 10233416 GFGRPHYEWJBHQA-UHFFFAOYSA-N 305.338 -0.140 0 50 DBAA Cc1cc(=O)oc2cc(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)ccc12 15020082 JWIYLOHVJDJZOQ-HPEDKQMDSA-N 308.286 -0.081 0 50 DBAA in-vitro O=C1CCCN1CC(=O)N1CCN(c2ccncc2)C[C@@H](O)C1 97495362 GWAPQEKICHHEJB-CQSZACIVSA-N 318.377 -0.287 0 50 DBAA O=C1NCCc2ccc(S(=O)(=O)N3C[C@@H]4CNC[C@@H]4C3)cc21 195304053 HCVYIIGBIMUUEC-TXEJJXNPSA-N 321.402 -0.188 0 50 DBAA CS(=O)(=O)N1C[C@@H]2CNC[C@]2(C(=O)N2CCCCCC2)C1 209824642 ROYOYUNUOXNCEN-JSGCOSHPSA-N 315.439 -0.130 0 50 DBAA Cc1cc(=O)[nH]c(NCCNC(=O)[C@H](C)Cn2cncn2)n1 222253879 QRCHBHMKCSQMCD-SECBINFHSA-N 305.342 -0.466 0 50 DBAA C[C@H]1CN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)CCN1 237734697 SBRXIJFCAYEUMH-NSHDSACASA-N 316.361 -0.100 0 50 DBAA CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NC[C@@H](c1ccco1)N(C)C 242140839 WPRWDDHPSCPJMN-XQQFMLRXSA-N 309.366 -0.020 0 50 DBAA CC[C@H](NC(=O)c1ccc(CNS(C)(=O)=O)o1)C(=O)O 262609377 AVVLKPJKLYHCGS-QMMMGPOBSA-N 304.324 -0.078 0 50 DBAA CN1CCC[C@@H](C(=O)NCCc2nnc3n2CCNCC3)C1 299765718 CCYBXXLRIPZENO-GFCCVEGCSA-N 306.414 -0.576 0 50 DBAA C[C@@H](C(=O)Nc1ccn(CCN(C)C)n1)N1CCN(C)CC1 330715852 TVZHIZJMMSCXFS-ZDUSSCGKSA-N 308.430 0.019 0 50 DBAA C[C@H]1CN(C(=O)CN2CCCCC2=O)CCN1S(C)(=O)=O 408120735 YHURNGLCJPHUII-NSHDSACASA-N 317.411 -0.509 0 50 DBAA CN1CCN(CC(=O)NC2CCN(c3cnccn3)CC2)C1=O 426550108 XIYUFTNKRYATKM-UHFFFAOYSA-N 318.381 -0.071 0 50 DBAA OC[C@@]12COCCN1CCN(c1ncnc3scnc13)C2 1647633469 RPXYXMKUEIHCQK-ZDUSSCGKSA-N 307.379 -0.030 0 50 DBAA Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)n1 501829 FQQFSSLJXYUYHZ-UHFFFAOYSA-N 318.337 -0.771 0 50 DBAA COc1ccc(C(=O)NC2=NC(=O)C[C@@H]3C(=O)NCCN23)cc1 1430616 UJRRIPAHUDSARR-LLVKDONJSA-N 316.317 -0.488 0 50 DBAA COC(=O)c1cc2n(n1)CCCN(C(=O)CCn1cnnn1)C2 65386703 XBFFBUSWHNIYIW-UHFFFAOYSA-N 319.325 -0.521 0 50 DBAA Cc1ccc2nc(C(=O)N3CCNC(=O)[C@H]3CCO)cn2c1 97775873 UEEAQDAXWLSXIC-GFCCVEGCSA-N 302.334 -0.034 0 50 DBAA CNS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C[C@@H](C)O 242302162 YPYYNJOWMLWQCI-SECBINFHSA-N 322.408 -0.404 0 50 DBAA O=C(CN1CC[C@H]2[C@H](C1)OCc1cnnn12)N1CCOCC1 299755711 DEYQPHSFYPICIH-STQMWFEESA-N 307.354 -0.718 0 50 DBAA Cc1nnc(CCNC(=O)[C@@H]2CCCN2S(C)(=O)=O)s1 299771467 YEXBMZAITCZVBA-VIFPVBQESA-N 318.424 -0.071 0 50 DBAA COc1ccc(CC(=O)N2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)cc1 328602291 AWMYWRTUWCTCQB-ZIAGYGMSSA-N 322.361 -0.174 0 50 DBAA CN(CC(=O)N1CCNC[C@H]1c1ccncc1)S(C)(=O)=O 576389402 OPADAAGGYKFGDO-LBPRGKRZSA-N 312.395 -0.554 0 50 DBAA CCn1cc(CN2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cn1 1529114249 NQYWGDXUBFBJRK-STQMWFEESA-N 316.427 -0.413 0 50 DBAA Cc1nnnn1CCC(=O)N1CCCN(C[C@@H]2CCOC2)CC1 1529185335 LAOXNNFOWMMQJT-AWEZNQCLSA-N 322.413 -0.058 0 50 DBAA O=C(N[C@H]1CS(=O)(=O)C[C@@H]1O)C1(N2CCCC2)CCCC1 1565527796 KFYPGAWVMNWRDT-RYUDHWBXSA-N 316.423 -0.331 0 50 DBAA O=C([C@@H]1CCS(=O)(=O)N1)N1CC(CO)(c2ccccc2)C1 1875391905 JPXUGBCTWXNPKZ-LBPRGKRZSA-N 310.375 -0.549 0 50 DBAA COc1nc(C(=O)NCCn2c(C)cc(C)nc2=O)nn1C 2356134987 LNSXEWRIWRTMET-UHFFFAOYSA-N 306.326 -0.573 0 50 DBAA C[C@H](NC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1)C(=O)O 262402957 BEYAJLFTSFPTEP-PTOFAABTSA-N 308.338 -0.081 0 50 DBAA CCC(=O)NCc1cc2n(n1)CCN(C(=O)c1cnn[nH]1)C2 426477152 DFSAXMXLJNDFGU-UHFFFAOYSA-N 303.326 -0.317 0 50 DBAA O=C(CCn1cnnn1)N[C@@H]1CC(=O)N(Cc2ccccc2)C1 534639298 WKVFUJLIFKAJHR-CYBMUJFWSA-N 314.349 -0.020 0 50 DBAA Cc1ccnc(O)c1C(=O)N1CCO[C@@H](CN(C)CC(N)=O)C1 583623002 HVXSLSUYRJMDAA-NSHDSACASA-N 322.365 -0.646 0 50 DBAA CO[C@@H]1CN(CCS(=O)(=O)N(C)C)C[C@H]1c1cnn[nH]1 621316754 AIUQIXXCUHQPMY-GXSJLCMTSA-N 303.388 -0.890 0 50 DBAA CC1=C(C(=O)N2CCN(CCn3cncn3)CC2)OCCO1 952972880 JHPXCQRDBLEJEL-UHFFFAOYSA-N 307.354 -0.299 0 50 DBAA CN(C)C(=O)N1CCC(C(=O)N2C[C@H]3CNC[C@]3(CO)C2)CC1 1772704985 OBBOZKSNPWVNKJ-CZUORRHYSA-N 324.425 -0.580 0 50 DBAA O=C(CNC(=O)c1ccccc1)N[C@H]1CO[C@@H]2[C@@H](O)CO[C@H]12 1940196489 OJLAQJZEEKJDKF-CDGCEXEKSA-N 306.318 -0.940 0 50 DBAA CCn1c([C@H]2CCCNC2)nn(CC(=O)N2CCOCC2)c1=O 67654773 XGRZPLNCGVXFOS-LBPRGKRZSA-N 323.397 -0.610 0 50 DBAA O=C(NCCc1c[nH]c(=O)[nH]c1=O)c1cn2ccsc2n1 91547193 DNKHTERLHJBLIV-UHFFFAOYSA-N 305.319 -0.255 0 50 DBAA CSC[C@@H](C)NC(=O)N1CCO[C@H](CN(C)CC(N)=O)C1 343048426 OVCQRWBQOKDCBO-GHMZBOCLSA-N 318.443 -0.435 0 50 DBAA C[C@@]1(CNC(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)CCO[C@H]1C1CC1 613574788 PKAPOTWZUIOEGM-FAHYXWLWSA-N 311.378 -0.279 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NC[C@H](O)c2ccc(O)cc2)C1 952982810 CMUGKIDPSMRSSI-OCCSQVGLSA-N 321.377 -0.261 0 50 DBAA Cc1cc(=O)n(CCN2C[C@@H]3COCC[C@]3(C(=O)O)C2)c(O)n1 1772703825 FKZAUZSVCXDASB-ABAIWWIYSA-N 323.349 -0.320 0 50 DBAA CN1CCC(NC(=O)C2CCN(S(C)(=O)=O)CC2)CC1 2803411 GZDJZFUOUYZCPJ-UHFFFAOYSA-N 303.428 -0.132 0 50 DBAA NC(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1ccc2c(c1)OCO2 219852412 QAFQVZJIUABQJQ-MNOVXSKESA-N 322.317 -0.196 0 50 DBAA O=C(CCN1CCOCC1)N1CC[C@H]2OCc3cnnn3[C@H]2C1 299801071 XPHKYQIOZMKALP-UONOGXRCSA-N 321.381 -0.327 0 50 DBAA O=C1COc2ccc(C(=O)N3CCO[C@@H](C(=O)O)C3)cc2N1 315237753 XMSRGORCGPXBOJ-LLVKDONJSA-N 306.274 -0.057 0 50 DBAA COCC(=O)N1CCN(S(=O)(=O)c2c(C)cnn2C)CC1 408068970 ZKPRNXRVXJFEOC-UHFFFAOYSA-N 316.383 -0.792 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCc1cncn1C)C2 952847995 DFCFBOSEBOAONY-WBMJQRKESA-N 320.393 -0.036 0 50 DBAA CC1=C(C(=O)N[C@H]2COC[C@@H]2N2CCN(C)CC2)OCCO1 1506427302 KUXQXVVOHPOBFM-STQMWFEESA-N 311.382 -0.604 0 50 DBAA CN(C)C(=O)N1CCC(C(=O)N2C[C@@H]3CNC[C@]3(CO)C2)CC1 1772704987 OBBOZKSNPWVNKJ-XJKSGUPXSA-N 324.425 -0.580 0 50 DBAA Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F 3798247 WDDPHFBMKLOVOX-AYQXTPAHSA-N 303.681 -0.349 0 50 DBAA biogenic,fda COC(=O)[C@@H](C)n1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O 5076452 DARFLVAPOULWGH-MRVPVSSYSA-N 319.321 -0.271 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)Cn1nc(C)cc1N 67713881 WGNNJZJYIOIVEW-RYUDHWBXSA-N 322.413 -0.430 0 50 DBAA O=C1NC[C@]2(CCCN(C(=O)CCc3ccc(=O)[nH]n3)C2)O1 72164566 ICUWRXSPDJXYCM-AWEZNQCLSA-N 306.322 -0.197 0 50 DBAA CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H](O)[C@@H](O)C2)cc1 72411019 VKWXBRNQFCMVLH-STQMWFEESA-N 314.363 -0.239 0 50 DBAA CCNC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 144937340 HWYCDEAOHNKAJB-GHMZBOCLSA-N 302.396 -0.204 0 50 DBAA CC1(C)NC(=O)N(CCCC(=O)N2CCO[C@H]3CNC[C@H]32)C1=O 369329522 HRWVZCDRZZCVNP-MNOVXSKESA-N 324.381 -0.704 0 50 DBAA O=C1CC[C@H](C(=O)NCCCOc2cccnc2)NC(=O)N1 426705711 OMIRRKKRYCVRNI-LLVKDONJSA-N 306.322 -0.045 0 50 DBAA Cn1nnnc1N1CCN(S(=O)(=O)c2cccnc2)CC1 618481268 IMXADZPHIMCDPP-UHFFFAOYSA-N 309.355 -0.884 0 50 DBAA C[C@H]1CN(C(=O)NCCN2C(=O)CNC2=O)CC[C@H]1C(=O)O 626753299 JVHDLVBUZZVKMG-DTWKUNHWSA-N 312.326 -0.710 0 50 DBAA CCn1ccc(CN2CCCN(C(=O)Cn3cnnn3)CC2)n1 980677303 JZOHHQNLFKFQOY-UHFFFAOYSA-N 318.385 -0.376 0 50 DBAA Cc1nn(C)cc1NC(=O)CN1C[C@]2(C(=O)O)C[C@]2(C(=O)O)C1 1704311090 XTHJUTLMDIGJKY-OKILXGFUSA-N 322.321 -0.472 0 50 DBAA O=C(N=c1[nH]c(N2CCOCC2)ncc1F)c1cncc(=O)[nH]1 2100534680 TVVNFRVLKZAZKG-UHFFFAOYSA-N 320.284 -0.790 0 50 DBAA O=C(O)C1(O)CCN(c2nccc(N3CCC[C@@H](O)C3)n2)CC1 71479637 KNCYCYOZFUKYNF-LLVKDONJSA-N 322.365 -0.146 0 50 DBAA O=C(CCc1cc2n(n1)CCNC2)NCCCn1ccnn1 72418164 FANSDAQSWFZKBE-UHFFFAOYSA-N 303.370 -0.283 0 50 DBAA Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(C(=O)CO)C1 72427796 DXYKPGQVZJBZKL-LBPRGKRZSA-N 323.397 -0.654 0 50 DBAA O=C(Cn1cnnn1)N1C[C@H](CO)[C@H](CN2CCCCCC2)C1 91412498 CDKPHEBVXWXKIN-ZIAGYGMSSA-N 322.413 -0.384 0 50 DBAA O=C(Cn1cccn1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21 299761408 LGZHNDRUALCIRU-FQLMCAECSA-N 321.377 -0.102 0 50 DBAA CC(C)N(C)S(=O)(=O)NCCCN1CCC[C@@H](C(N)=O)C1 341867864 TWHUGBLXQVVGOS-GFCCVEGCSA-N 320.459 -0.252 0 50 DBAA CN(C)C(=O)CN1CC[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)C1 1565530829 RUXLPEQULVJDPI-UWVGGRQHSA-N 319.369 -0.712 0 50 DBAA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cccc(N)n3)C[C@@H]12 1857737889 IATRGCPYGOXKHC-WCQGTBRESA-N 324.406 -0.537 0 50 DBAA COC(=O)/C=C/CCNC(=O)[C@@H]1CC(=O)N(CCN(C)C)C1 1875312265 YRTYUTXYSVJVLE-FVOPLDGLSA-N 311.382 -0.368 0 50 DBAA O=C(O)Cn1cnc(NC(=O)CN2Cc3ccccc3C2=O)n1 2325826182 SKTRSNJRRRNVPQ-UHFFFAOYSA-N 315.289 -0.043 0 50 DBAA CCn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C 185887 BOZLVKFJSMHTCN-UHFFFAOYSA-N 320.353 -0.888 0 50 DBAA CN(C)S(=O)(=O)N1CCCn2nc(CCC(=O)O)cc2C1 72419390 VFMZDACAOOGLBP-UHFFFAOYSA-N 316.383 -0.088 0 50 DBAA Cc1cccnc1N1CCN(C(=O)CN2CC(=O)NC2=O)CC1 77487476 VGUCMALDQBIYNH-UHFFFAOYSA-N 317.349 -0.410 0 50 DBAA CC(=O)N1CC2(CCN(S(C)(=O)=O)CC2)C[C@H]1C(=O)O 91872724 LANSSFJSXZLYLZ-JTQLQIEISA-N 304.368 -0.266 0 50 DBAA O=C(NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O)c1cccc(O)c1 101910764 UBBPRYCMHMVSJU-KKOKHZNYSA-N 300.270 -0.025 0 50 DBAA O=C(CN1C(=O)NC2(CCCC2)C1=O)NCC1=CCNCC1 186303963 LPEUNMRZHHPQNE-UHFFFAOYSA-N 306.366 -0.113 0 50 DBAA CNS(=O)(=O)CCNC(=O)N1CC[C@@H]2[C@H](CCCN2C)C1 188109014 NJPMYELDVBLYFA-VXGBXAGGSA-N 318.443 -0.339 0 50 DBAA CN(C(=O)N1CCOC[C@@]12CCOC2)[C@H]1CCS(=O)(=O)C1 328841976 PXSICWUXUQSSHJ-AAEUAGOBSA-N 318.395 -0.283 0 50 DBAA CC(=O)N[C@@H]1Cc2ccccc2N(Cc2nc(=N)[nH]c(=N)[nH]2)C1 366692888 WIXHTJTVNMHCMF-LLVKDONJSA-N 313.365 -0.236 0 50 DBAA CO[C@H]1C[C@H](C(=O)N2CCn3nccc32)N(S(C)(=O)=O)C1 375589086 ZWVQOEZGYUNROA-VHSXEESVSA-N 314.367 -0.721 0 50 DBAA Cc1ccn2c(C(=O)NCCCN3CCOCC3)nnc2n1 426620270 QEVVEVCWUQKWRH-UHFFFAOYSA-N 304.354 -0.115 0 50 DBAA CC[C@H](C)[C@@H](C(=O)NCCS(=O)(=O)N(C)C)n1cnnn1 604419073 VGDZWYHOHWTCMV-UWVGGRQHSA-N 318.403 -0.732 0 50 DBAA NS(=O)(=O)CCN1CCN(Cc2ncc(C3CC3)o2)CC1 677695754 OOTBJXAZRCASLT-UHFFFAOYSA-N 314.411 -0.042 0 50 DBAA O=C(CCCn1cnnn1)N1CC[C@@H]2OCc3cnnn3[C@@H]2C1 1076052259 GHZOZAHLAQHQTF-NEPJUHHUSA-N 318.341 -0.583 0 50 DBAA O=C(N[C@H]1CCO[C@H](CO)[C@H]1O)c1cc2c(nc1O)CCCC2 1857678399 FRUZPJPKYKYVOL-MJBXVCDLSA-N 322.361 -0.094 0 50 DBAA Cc1cc(C)n(C)c(=O)c1C(=O)N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 2100483163 VYCDGNSLBRCSNH-XKAARJIMSA-N 308.334 -0.741 0 50 DBAA COCCN1CCC[C@](O)(CN(C)Cc2cnccn2)C1=O 67847151 SYPZOYNACRCCKI-HNNXBMFYSA-N 308.382 -0.092 0 50 DBAA Cc1nc2c(c(=O)n1C)CN(Cc1cc3n(n1)CCNC3)C2 72155915 AGGSGEJIHDSPRN-UHFFFAOYSA-N 300.366 -0.096 0 50 DBAA Cn1c(=O)c2ccc(C(=O)N3CCC[C@H](N)C3)nc2n(C)c1=O 158329106 PMNUYYSOAFSZBA-VIFPVBQESA-N 317.349 -0.805 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cc(C)n(C)n3)C2)C1 888098565 OKCISFRQAMIURG-JTQLQIEISA-N 319.365 -0.853 0 50 DBAA CCN1C[C@H](S(=O)(=O)NCc2ccc3nncn3c2)CC1=O 1875321879 ZQGBNRNBFOHRTA-LLVKDONJSA-N 323.378 -0.231 0 50 DBAA CN1CC[C@H](O)[C@H](C(=O)N2CCC(c3cc[nH]c(=N)n3)CC2)C1 2100477685 HFNMLZYVHNIHAG-OCCSQVGLSA-N 319.409 -0.092 0 50 DBAA COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2c(C)n[nH]c2C)CN1C 67727162 PSGXCEBNCDVDQT-UWVGGRQHSA-N 316.383 -0.449 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCCn1nc(C)cc1C 67973755 KQSDFQBCJZITBP-OLZOCXBDSA-N 307.398 -0.046 0 50 DBAA Cc1nnc(CCNC(=O)[C@H]2CCCN(CC(N)=O)C2)s1 91620529 LNUNMKVUMJENHU-JTQLQIEISA-N 311.411 -0.297 0 50 DBAA CN1CCOC2(CCN(C(=O)CCCS(N)(=O)=O)CC2)C1 1775981078 NNOWFLUFRPWBTJ-UHFFFAOYSA-N 319.427 -0.622 0 50 DBAA COCCCn1cnnc1CNC(=O)[C@H]1CCc2ncnn2C1 1857696460 BDZYPBUYLGHWKV-NSHDSACASA-N 319.369 -0.215 0 50 DBAA O=S(=O)(N[C@@H]1CNC[C@H]1c1ccccc1)N1C[C@@H]2C[C@H]1CN2 1875392593 JQNVPFOEHYBKMQ-ZQDZILKHSA-N 322.434 -0.378 0 50 DBAA O=C(O)/C=C/C(=O)N[C@H]1CCCC[C@H]1NC(=O)/C=C/C(=O)O 4526153 ACOTWFMIADRKKI-NISHSBGLSA-N 310.306 -0.188 0 50 DBAA CN1C(=O)NCC12CCN(CC(=O)NC[C@@H]1CCCO1)CC2 333680468 FDHUMNLKMCTBLB-LBPRGKRZSA-N 310.398 -0.229 0 50 DBAA O=C(NCC(F)(F)CO)[C@H]1COCCN1CC(F)(F)F 377276111 MNECBKXVNCMNKK-SSDOTTSWSA-N 306.231 -0.007 0 50 DBAA CN1CCN(CCNC(=O)NC[C@H](O)c2cccc(O)c2)CC1 426533856 UMPXSHCXJFDJAD-HNNXBMFYSA-N 322.409 -0.028 0 50 DBAA CN1C[C@H](CNC(=O)Cc2ccc3c(c2)OCO3)OCC1=O 670438173 MPMVJZRHCGFPRM-NSHDSACASA-N 306.318 -0.069 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCc1cnn(C)c1)C2 952851428 LCXQXEHFENFDNT-CJNGLKHVSA-N 320.393 -0.036 0 50 DBAA Cc1noc([C@@]2(C(F)(F)F)CCN(C(=O)C3(O)CNC3)C2)n1 952892751 CDZLRXBCUFOOCF-SNVBAGLBSA-N 320.271 -0.255 0 50 DBAA CN1CCn2nc(C(=O)N[C@H]3CCCCNC3=O)cc2C1=O 1857680902 QUWZNVKXGGLUFA-VIFPVBQESA-N 305.338 -0.633 0 50 DBAA COc1ccc(CO[C@H]2[C@H](O)[C@H](OC)O[C@@H]2[C@H](O)CO)cc1 43763427 FKAZJGICWPMDLK-QKGCVVFFSA-N 314.334 -0.334 0 50 DBAA Cc1cc(C)n(CCCNC(=O)CCNS(C)(=O)=O)n1 47614949 PWCJCHTWPULEJU-UHFFFAOYSA-N 302.400 -0.054 0 50 DBAA COc1ccc(CCNC(=O)C[C@@H]2NCCNC2=O)cc1OC 54241105 TXQHEWSERMMLAX-LBPRGKRZSA-N 321.377 -0.159 0 50 DBAA O=C(Cc1cc(=O)[nH][nH]c1=O)N1CCC2(CC1)OCCC[C@H]2O 92028220 BQEDQOZAXAMRAW-LLVKDONJSA-N 323.349 -0.862 0 50 DBAA CN1C(=O)N(C)[C@H]2O[C@@H]3O[C@@H]4[C@H](O[C@@H]3O[C@@H]21)N(C)C(=O)N4C 245231270 AJRIDPUDWMSBBF-JFFSLAIJSA-N 314.298 -0.969 0 50 DBAA C[C@@H](Oc1cccnc1)C(=O)N1C[C@@H](O)[C@H](N(C)CC(=O)O)C1 328605633 OGZAOGHERANXPK-RAIGVLPGSA-N 323.349 -0.563 0 50 DBAA Cc1nccnc1CCNC(=O)CN1CCCC[C@@H](O)C1=O 644493613 UXBABGLMWMRJJF-CYBMUJFWSA-N 306.366 -0.183 0 50 DBAA C[C@@H]1COCCN1CCN=c1cc[nH]cc1S(N)(=O)=O 1776005925 QEBFAQNNMXCLMP-SNVBAGLBSA-N 300.384 -0.717 0 50 DBAA Cc1cc(CNC(=O)c2cn(CCN3CCNCC3)nn2)no1 77375408 JMSUPGSTEXPRFL-UHFFFAOYSA-N 319.369 -0.590 0 50 DBAA O=C(O)[C@H]1COCCN1C(=O)Cn1ncc(=O)c2ccccc21 299750200 MVHVSLDATKBOJA-GFCCVEGCSA-N 317.301 -0.292 0 50 DBAA CN(CC(=O)O)[C@H]1CN(C(=O)c2cc(Cl)cn2C)C[C@H]1O 328602743 CRYUIJUOWFIULL-WDEREUQCSA-N 315.757 -0.120 0 50 DBAA CCOCCNC(=O)CN1CCC[C@@](O)(Cn2ccnn2)C1 343953653 MHYPGOWDNGVJCO-AWEZNQCLSA-N 311.386 -0.742 0 50 DBAA CN(C)CC[C@@H](NC(=O)N1CC[C@@](O)(C(N)=O)C1)C(C)(C)C 1615057290 RITGGAMJITVFFE-ABAIWWIYSA-N 314.430 -0.016 0 50 DBAA CCN(C)CC(=O)N1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)O)C1 72447829 MGGCHXAWXXEPFW-LRDDRELGSA-N 323.393 -0.280 0 50 DBAA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccco2)CN1C(=O)COC 96163825 PKZAYTRFTOTFCB-QWRGUYRKSA-N 323.349 -0.239 0 50 DBAA Cn1cc([C@H](NS(=O)(=O)C[C@@H]2CCCO2)C(=O)O)cn1 130817772 BYLMUHGWWYUWRU-UWVGGRQHSA-N 303.340 -0.356 0 50 DBAA CNS(=O)(=O)CCNC(=O)N1CC[C@H]2[C@@H](CCCN2C)C1 188109081 NJPMYELDVBLYFA-RYUDHWBXSA-N 318.443 -0.339 0 50 DBAA CN1CCN(c2cc([C@H]3CCOC3)nc(NCCO)n2)CC1 426389489 RRZFONBZZMNCQS-LBPRGKRZSA-N 307.398 0.137 0 50 DBAA CN(C(=O)[C@H]1CCCN(CC(F)(F)F)C1=O)c1nn[nH]n1 825531579 LZTDJAMPRRBMAH-ZCFIWIBFSA-N 306.248 -0.037 0 50 DBAA O=C1CCCCCN1CCC(=O)N1C[C@@H]2[C@@H](C1)C2(CO)CO 1772701753 HEMDXFJAQQBZBZ-CHWSQXEVSA-N 310.394 -0.162 0 50 DBAA O=C(NCCN1CCOCC1)C(=O)Nc1ccc2c(c1)OCO2 19831255 SLFHMEGUODWXHC-UHFFFAOYSA-N 321.333 -0.198 0 50 DBAA CN1CCN(C(C)(C)CNS(=O)(=O)c2cn[nH]c2)CC1 40809471 AMZJVSYRYNJXHS-UHFFFAOYSA-N 301.416 -0.286 0 50 DBAA COC[C@]1(O)CCN(C(=O)CNS(C)(=O)=O)CC1(C)C 91931445 QJGMLBSWFGGUPY-GFCCVEGCSA-N 308.400 -0.828 0 50 DBAA CSc1ncc(C(=O)N2CCN3CCN(C)C[C@@H]3C2)c(=O)[nH]1 106276737 VICJYHDGGKBZTH-SNVBAGLBSA-N 323.422 -0.436 0 50 DBAA CCOc1ccnc(N2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)n1 670468111 LBSMURMONVFMKA-JTQLQIEISA-N 305.338 -0.636 0 50 DBAA CN1CCN(S(=O)(=O)N2CC[C@@H](O)CC(C)(C)C2)CC1 823791231 HEHNZSAQIBHMSF-GFCCVEGCSA-N 305.444 -0.039 0 50 DBAA CN1CCN([C@H]2COC[C@@H]2NC(=O)CC2CCNCC2)CC1 823792786 XZCFNALDWOWQRU-GJZGRUSLSA-N 310.442 -0.493 0 50 DBAA N=c1nn[nH]n1CC(=O)N1CCC(Oc2cccnc2)CC1 952986805 BBBULMKTZUXKOS-UHFFFAOYSA-N 303.326 -0.449 0 50 DBAA CCOC(=O)[C@@H]1CN(Cc2cccc3nonc23)C[C@@H](O)[C@@H]1O 1875345053 UJZOHBAVEOECNH-MPKXVKKWSA-N 321.333 -0.061 0 50 DBAA NC(=O)C1(N2CCCCC2)CCN([C@H]2CC(=O)NC2=O)CC1 4350822 QFYHIGILOIQQFX-NSHDSACASA-N 308.382 -0.793 0 50 DBAA NC1=NC(=O)C2(CCN(C(=O)c3cn4ccsc4n3)CC2)N1 91636867 FMRJLQGTNOZIFE-UHFFFAOYSA-N 318.362 -0.185 0 50 DBAA CN(C)S(=O)(=O)CCCN1CCn2nc(CO)cc2C1 219357242 NRSAMTSPLFCVQS-UHFFFAOYSA-N 302.400 -0.528 0 50 DBAA CC[C@@H](C)NC(=O)CN(C)CC(=O)N[C@H]1CCS(=O)(=O)C1 248183132 ZZWXLYZUKNJYKU-MNOVXSKESA-N 319.427 -0.864 0 50 DBAA CN(C)c1noc(CN2CCC[C@@](O)(Cn3ccnn3)C2)n1 284635324 TYMGSQAAFHCARC-ZDUSSCGKSA-N 307.358 -0.246 0 50 DBAA C[C@H]1C(=O)NCCCN1Cc1nnnn1CC1CCOCC1 364610808 WWMRNVAGMVYMGX-NSHDSACASA-N 308.386 -0.190 0 50 DBAA COCC(=O)N(C)CC(=O)N1CCC[C@H](C(=O)NC(C)C)C1 620416158 SRDKJJAFVCJNRZ-LBPRGKRZSA-N 313.398 -0.146 0 50 DBAA CC1(C)[C@H](NC(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)[C@H]2CCCO[C@H]21 669194214 PIERIJUINZYBBV-FAYOZSNISA-N 311.378 -0.281 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)N[C@H]2CCc3n[nH]cc3C2)C1 952868686 RJOUHQFVEHRXST-JQWIXIFHSA-N 305.382 -0.420 0 50 DBAA COC[C@@]1(C(=O)N2C[C@H](c3cnn(C)c3)[C@@H](N)C2)CCNC1 1857532415 IBRUESJGTODCFV-VNHYZAJKSA-N 307.398 -0.701 0 50 DBAA C[C@@H]1C[C@H](NC(=O)C23CC(CO2)C3)CN1C(=O)c1cnn[nH]1 1875343046 OFORPEQWTNIRNU-LISWRGBSSA-N 305.338 -0.297 0 50 DBAA Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)O)ccc21 814700 PSBGFCAFVMLKTR-UHFFFAOYSA-N 300.292 -0.116 0 50 DBAA Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@@H]1CCC(=O)NC1)CC2 65464961 PODCTBRXDNHKPR-LLVKDONJSA-N 318.377 -0.458 0 50 DBAA CC(C)NC(=O)CN1CCN(C(=O)c2cc[nH]c(=O)c2)CC1 158802722 YVZCLWPRYZTFBK-UHFFFAOYSA-N 306.366 -0.343 0 50 DBAA O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1cn2cccnc2n1 219470060 KPXBEOZPDYDCAA-MWLCHTKSSA-N 320.305 -0.282 0 50 DBAA CC(C)[C@H]1CN(c2cc(N)nc(N)n2)C[C@@H]1NS(C)(=O)=O 219646567 GIFLSOXPVMQAAB-BDAKNGLRSA-N 314.415 -0.349 0 50 DBAA CC1(C)NC(=O)N(CCN[C@@H]2CCC[C@@H]2N2CC[C@H](O)C2)C1=O 643963084 MEBGXGUJTOEZFQ-XQQFMLRXSA-N 324.425 -0.106 0 50 DBAA CC(=O)N1CCC[C@H]1C(=O)N1CCC2(CC1)CN(C)C(=O)CO2 670461432 WJZGIALAFRCBLI-ZDUSSCGKSA-N 323.393 -0.153 0 50 DBAA COc1ccc(CNC(=O)CN2CC[C@H](N)[C@@H](O)C2)cc1OC 1565508033 ZOKXIAFGJLYHEJ-STQMWFEESA-N 323.393 -0.286 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CNC(=O)N(C)C)C[C@H]2O)n[nH]1 1704344993 SLDKAPRMIUIZBN-ZYHUDNBSSA-N 309.370 -0.649 0 50 DBAA O=C(NCc1cn2ccncc2n1)c1cc(-n2cnnn2)n[nH]1 1857675326 STWPHKSAPWTBJF-UHFFFAOYSA-N 310.281 -0.642 0 50 DBAA O[C@@H](CN1CCN(CCn2cncn2)CC1)C1CCNCC1 1857677763 CGUDOUNRYMQNLK-HNNXBMFYSA-N 308.430 -0.744 0 50 DBAA O=c1cc(CN2CCO[C@@H]3C[C@H](CO)C[C@@H]32)nc2nc[nH]n12 1857740909 SLIIFVJELKOMGQ-ADEWGFFLSA-N 305.338 -0.611 0 50 DBAA CS(=O)(=O)CC(=O)N1CCC[C@@]2(CCc3c[nH]c(=N)nc32)C1 2356143376 FMXQQQKVAXMHDB-CQSZACIVSA-N 324.406 -0.260 0 50 DBAA NC(=O)COc1ccc(/C=c2/sc3n(c2=O)CCCN=3)cc1 379797 YEWSNIGFXMRHBG-XYOKQWHBSA-N 317.370 -0.374 0 50 DBAA COc1cccc(C(=O)N2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)c1 14745621 RONPZUYHVVELOL-ZWNOBZJWSA-N 317.345 -0.134 0 50 DBAA CN(C)CCNC(=O)c1cc2n(n1)CCN(C(=O)C(C)(C)O)C2 65460128 WOXACABLFVWCFQ-UHFFFAOYSA-N 323.397 -0.712 0 50 DBAA CCC(C)(C)NC(=O)[C@H](C)N1CCN2C(=O)C(=O)NC[C@@H]2C1 177110420 XRXRBDVSTXPAKD-WDEREUQCSA-N 310.398 -0.678 0 50 DBAA Cc1cc(CNC(=O)[C@]23CNC[C@H]2CN(C(=O)C2CC2)C3)n[nH]1 210375698 UETRREVMSYXOCV-LRDDRELGSA-N 317.393 -0.208 0 50 DBAA Cc1ccc(S(N)(=O)=O)cc1C(=O)NCCn1ccnn1 534657139 WUPSHFDXQISHQN-UHFFFAOYSA-N 309.351 -0.336 0 50 DBAA CCOC(=O)c1ccc(S(=O)(=O)Nc2nnn(C)n2)cc1 585136931 ZAEZDSXEDQUVKE-UHFFFAOYSA-N 311.323 0.188 0 50 DBAA NC(=O)[C@H]1CCCN1C(=O)Cn1nnc2ccccc2c1=O 32124015 ZNMRXQYTOVPZBS-LLVKDONJSA-N 301.306 -0.732 0 50 DBAA biogenic O=C(c1cn(C[C@@H]2CCCNC2)nn1)N1C[C@@H]2CC[C@H](C1)N2 67515559 BBQXFRGDIVOWFQ-UPJWGTAASA-N 304.398 -0.146 0 50 DBAA Cn1cc([C@H](NC(=O)c2ccc(=O)n(C)n2)C2CC(O)C2)cn1 219064003 HWSLFBCKNUMXGM-PFMWSLTASA-N 317.349 -0.244 0 50 DBAA COCCn1cncc1CN1CCCN(S(C)(=O)=O)CC1 244763794 OVSQFHVDNIIZOU-UHFFFAOYSA-N 316.427 -0.003 0 50 DBAA Cn1cc(C(=O)N2CC[C@H]3OCc4cnnn4[C@H]3C2)ccc1=O 299785839 SAFUFWHOADMCRI-QWHCGFSZSA-N 315.333 -0.037 0 50 DBAA Cn1c(=O)oc2cc(S(=O)(=O)NCCn3cncn3)ccc21 343008253 LWNQOKMFTSYYEP-UHFFFAOYSA-N 323.334 -0.299 0 50 DBAA CCn1nc(C)cc1S(=O)(=O)NC[C@@]1(O)CCCNC1 426504425 FBEIQHMBCRTSHT-GFCCVEGCSA-N 302.400 -0.396 0 50 DBAA Cc1nc(O)c2c(n1)CN(C(=O)[C@H](C)N1CCN(C)CC1)C2 426621735 OMHQZFIMJAYWHQ-JTQLQIEISA-N 305.382 -0.031 0 50 DBAA C[C@@H]1OCC[C@@H]1S(=O)(=O)NCc1cnn2c1CN(C)CC2 952889765 FTTWVLBVFSLEJN-GWCFXTLKSA-N 314.411 -0.075 0 50 DBAA COCC(=O)N1[C@H](C)CN(C(=O)[C@@](C)(OC)C(=O)O)C[C@H]1C 1615555483 OICFYFUJBYILNK-GPCCPHFNSA-N 316.354 -0.430 0 50 DBAA O=C1CCCN1CCC(=O)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704348771 CDFBSYJVQIHTOF-TZMCWYRMSA-N 318.377 -0.149 0 50 DBAA CN(C)C(=O)N1CCC(C(=O)N2C[C@H]3CNC[C@@]3(CO)C2)CC1 1772704984 OBBOZKSNPWVNKJ-CJNGLKHVSA-N 324.425 -0.580 0 50 DBAA O=C1NC(=O)[C@H](CC(=O)N2CCc3[nH]nc(C4CC4)c3CC2)N1 1857679766 UOMOAGRWXLLXNG-NSHDSACASA-N 317.349 -0.188 0 50 DBAA CCOCC[C@@H](N)C(=O)NS(=O)(=O)c1cccnc1O 2325824729 NWRYNFMUNVMRBV-MRVPVSSYSA-N 303.340 -0.654 0 50 DBAA O=C(CC[C@H]1NC(=O)NC1=O)NCc1nnc2n1CCCCC2 42060357 OHNURHQNHUVHGU-SECBINFHSA-N 320.353 -0.391 0 50 DBAA Cc1ccc(N2CC[C@@H](NC(=O)c3cnccn3)[C@H](O)C2)nn1 77378377 OBDOMSZVDMSOKA-DGCLKSJQSA-N 314.349 -0.055 0 50 DBAA CN1CCCCC[C@H]1C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1 91440760 WSEHUVHVOBAFPE-LBPRGKRZSA-N 320.397 -0.037 0 50 DBAA O=C(O)[C@@H]1CCCN1C(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 238924109 RAPHDROTCZRLOT-CXWACVEQSA-N 318.329 -0.131 0 50 DBAA CN(CC(=O)N1CCC[C@H](C(=O)O)C1)C(=O)[C@@H]1COCCO1 262214591 QFEHYYHEFQNYPP-QWRGUYRKSA-N 314.338 -0.817 0 50 DBAA Cn1nncc1S(=O)(=O)NCCc1nc(C(=O)O)cs1 646048858 IZGTWFYPCSNSMK-UHFFFAOYSA-N 317.352 -0.509 0 50 DBAA O=C1CN(CC(CN2CCNC(=O)C2)C2CCCC2)CCN1 877906300 NGCSSCTWAAXHBN-UHFFFAOYSA-N 308.426 -0.344 0 50 DBAA CCc1c(C(=O)N2CC[C@@H](CS(N)(=O)=O)C2)cnn1C 885301486 IOCKTKACNRLJIL-SECBINFHSA-N 300.384 -0.267 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cnc(NC)cn1)C2 952848810 UZHPBYNJFVGKKF-BMIGLBTASA-N 319.365 -0.257 0 50 DBAA C[C@@H](C(=O)N1CCc2c(ncnc2N(C)C)C1)n1cnnn1 72168830 JWXWSDHBALLISW-VIFPVBQESA-N 302.342 -0.325 0 50 DBAA CNC(=O)C[C@H]1C(=O)NCCN1C(=O)COc1cccc(C)c1 219591011 WJZHUNKPNWBOSM-ZDUSSCGKSA-N 319.361 -0.163 0 50 DBAA C[C@H](NC(=O)CCNS(=O)(=O)c1cccnc1)c1nc[nH]n1 267268086 VBZRBGQMUJFNEF-VIFPVBQESA-N 324.366 -0.255 0 50 DBAA O=C(NCC(=O)N1C[C@@H](O)C[C@@H]1CO)c1ccc(F)cc1F 334056854 QPCHQDXPWJXKIP-ZJUUUORDSA-N 314.288 -0.351 0 50 DBAA O=C1CN(C(=O)CN2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)CCN1 337285792 KGJXVIMSUDXDKG-MCIONIFRSA-N 309.410 -0.040 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)N[C@H]2COC[C@@H]2O)cs1 584897354 OZOGUOVNDWJSGL-YUMQZZPRSA-N 306.365 -0.854 0 50 DBAA CCS(=O)(=O)N1CCC[C@H](C(=O)NCCN(C)OC)C1 585130146 JFNGWSMRFNBXBW-NSHDSACASA-N 307.416 -0.343 0 50 DBAA CCN(CCN1CCCC1)S(=O)(=O)[C@H]1CCS(=O)(=O)C1 952978151 WXTHOGIRDFOLOM-LBPRGKRZSA-N 324.468 -0.079 0 50 DBAA CNC(=O)Cn1[nH]c(=NC(=O)c2ccc(C(=O)O)nc2)cc1C 1875255279 SFGUZHASHMILKW-UHFFFAOYSA-N 317.305 -0.295 0 50 DBAA Cc1nc(O)cc(C(=O)NC2CN(C(=O)[C@H]3CCCO3)C2)n1 1875332856 OCZAOQGZDVOWPB-LLVKDONJSA-N 306.322 -0.390 0 50 DBAA Cn1ncc(N2CC[C@H](CNC(=O)c3c[nH]c(=O)[nH]3)C2)cc1=O 72124157 ZSMQFGNNJUNNHA-SECBINFHSA-N 318.337 -0.947 0 50 DBAA O=C(CN1C(=O)CNC1=O)N[C@@H]1CCCN(c2ncccn2)C1 91738224 NPXVIYHDKASSII-SNVBAGLBSA-N 318.337 -0.887 0 50 DBAA CCSC(SCC)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)CO 216303252 YZLDLIZJEKWESJ-UTINFBMNSA-N 300.442 -0.091 0 50 DBAA Cn1c(=O)[nH]c2ccc(C(=O)N3CCO[C@@H](C(=O)O)C3)cc21 262757252 JUGJLZPDXGYRBC-LLVKDONJSA-N 305.290 -0.208 0 50 DBAA CSC[C@H](NC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)O 426563146 LAKVGEUWFRKRTF-LURJTMIESA-N 303.340 -0.751 0 50 DBAA Cn1c(C(=O)N[C@H](C(N)=O)c2ccccc2)cc(=O)n(C)c1=O 952980694 XWUKOCJOOUVSOQ-LBPRGKRZSA-N 316.317 -0.960 0 50 DBAA O=C(NCCN1CCNC1=O)[C@@H]1NCCOc2ccccc21 1615547104 NXEHZMPLPSZKSM-CYBMUJFWSA-N 304.350 -0.149 0 50 DBAA CCNC(=O)c1ccc(N2C[C@H](O)[C@@H](N3CCOCC3)C2)nc1 1704311824 SODHXODBMLMBKZ-KBPBESRZSA-N 320.393 -0.287 0 50 DBAA COC(=O)/C=C/CNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1cnn(C)c1 1875273466 ZTRHWVCJWRJIGY-DAOXELNNSA-N 320.349 -0.215 0 50 DBAA Cc1cc(C)n(CCC(=O)N2CCNS(=O)(=O)CC2)n1 1875299818 XGMMUVWIKXUJGP-UHFFFAOYSA-N 300.384 -0.348 0 50 DBAA O=C(O)C12C3C4C1C1C2C3C41C(=O)NCC1(n2cncn2)CC1 1875405819 PADXUDWTLIOYKX-UHFFFAOYSA-N 312.329 -0.294 0 50 DBAA COC1CN(S(=O)(=O)N2CCS[C@H]3COCC[C@@H]32)C1 2325725596 VGQVYUKBZXVKSE-QWRGUYRKSA-N 308.425 -0.232 0 50 DBAA O=C(NC[C@]1(C(=O)O)CCCO1)[C@H]1CC(=O)N(c2cn[nH]c2)C1 2325849490 QULQXCFDHLGGRY-XPTSAGLGSA-N 322.321 -0.487 0 50 DBAA Cn1nnnc1[C@H]1CN(S(=O)(=O)C2CCOCC2)CCO1 2356137564 PTZAFMKSUONDMI-SNVBAGLBSA-N 317.371 -0.908 0 50 DBAA Cn1ccnc1CN1CCN(c2ncccn2)C[C@@H]1C(=O)O 71682153 ZCCCTSWKJFXPBN-LLVKDONJSA-N 302.338 -0.015 0 50 DBAA CC(C)C[C@@H]1C(=O)NCCN1Cc1cn(C)c(=O)n(C)c1=O 188910719 IXUPPKXQBRAWSP-GFCCVEGCSA-N 308.382 -0.570 0 50 DBAA CN1CC[C@H]2OCCN(S(=O)(=O)Cc3ccon3)[C@@H]2C1 285005008 LQSOSGMZKORTPC-VXGBXAGGSA-N 301.368 -0.091 0 50 DBAA COC(=O)N1CCCC[C@@H]1C(=O)N1C[C@H]2[C@@H](C1)C2(CO)CO 1772704568 UUIZQCCYZPKSRV-GRYCIOLGSA-N 312.366 -0.334 0 50 DBAA O=C1CN(c2ccc(C(=O)N3C[C@@H]4C[C@H]3C(=O)N4)cc2)C(=O)N1 1857729118 JWALUYFPOKNTDG-ONGXEEELSA-N 314.301 -0.544 0 50 DBAA NCCOc1cccnc1C(=O)N1CCO[C@H](c2nn[nH]n2)C1 2100545528 URWOBBUVOPFUKK-JTQLQIEISA-N 319.325 -0.854 0 50 DBAA CNC(=O)C[C@H]1C(=O)NCCN1Cc1cccc2c1OCO2 65426716 SBMGXIDMFVJNPZ-NSHDSACASA-N 305.334 -0.148 0 50 DBAA CN1CCC[C@]2(CCN(C(=O)Cn3cccnc3=O)C2)C1=O 91526207 DMOQJLCVXKYLTO-OAHLLOKOSA-N 304.350 -0.286 0 50 DBAA COCCN1CCC[C@@]2(CCN(CCS(C)(=O)=O)C2)C1=O 91933590 ACMVFFCJJBJXFU-AWEZNQCLSA-N 318.439 -0.008 0 50 DBAA COC(=O)[C@H](CNC(=O)OC(C)(C)C)N1CCNC(=O)CC1 170611930 NKIDVBSLYFAZMB-JTQLQIEISA-N 315.370 -0.125 0 50 DBAA C[C@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)CCN1 237645049 PNUXXTWNOYFCLO-QMMMGPOBSA-N 324.362 -0.801 0 50 DBAA COc1ccccc1N(CCC(N)=O)C(=O)CN(C)CCO 297450778 HDFBZXJOHBCTBN-UHFFFAOYSA-N 309.366 -0.172 0 50 DBAA Cc1n[nH]c(C2CCN(C(=O)[C@@H]3CCC(=O)NC(=O)N3)CC2)n1 299790940 BQWUKEZJJRNUHT-JTQLQIEISA-N 320.353 -0.193 0 50 DBAA COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1[C@H](C)C1(F)F 408357139 VGTBZLPMEJIBAE-FXQIFTODSA-N 311.306 -0.314 0 50 DBAA CCCS(=O)(=O)NC[C@@H](C)NC1CCS(=O)(=O)CC1 822993575 VIRIHMDNYUBCEV-SNVBAGLBSA-N 312.457 -0.129 0 50 DBAA O=C(CCn1cnnn1)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 886025315 IFKSEPIUVSHKOP-FRRDWIJNSA-N 318.381 -0.077 0 50 DBAA CN(C)c1cc2c(nn1)CCN(S(=O)(=O)c1cnnn1C)C2 952886788 ARQXWTVFMQMHIK-UHFFFAOYSA-N 323.382 -0.582 0 50 DBAA CN(C)c1nccnc1NC[C@@H]1CN(S(C)(=O)=O)CCO1 1704338855 ZZRLANZPCAGVJE-SNVBAGLBSA-N 315.399 -0.385 0 50 DBAA CN1CCCn2nc(C(=O)N3CCN(C)[C@H](CCO)C3)cc2C1 67955533 DWMMUPGFBHUVSI-CYBMUJFWSA-N 321.425 -0.143 0 50 DBAA CC(C)c1noc([C@H](C)NC(=O)Cc2cc(=O)[nH][nH]c2=O)n1 299764345 ULAFBONMBWZMKA-ZETCQYMHSA-N 307.310 -0.011 0 50 DBAA Cn1nc(C(N)=O)c2c1CCN(C(=O)CN1C[C@@H]3CC[C@H]1C3)C2 299779514 RTQYSDKKVDSQOI-MNOVXSKESA-N 317.393 -0.112 0 50 DBAA O=S(=O)(NCc1nnc2n1CCNCC2)c1ccccc1 299785570 MFGBYLXPEFLHQT-UHFFFAOYSA-N 307.379 -0.098 0 50 DBAA CNC(=O)C[C@]1(O)CCCN(C(=O)Cn2ccc(C)cc2=O)C1 644035430 OYXXWCANUNUJCV-MRXNPFEDSA-N 321.377 -0.354 0 50 DBAA CCc1nc(CN2CCN([C@]3(C(=O)O)CCOC3)CC2)no1 886071802 KQRLCLRIXQJLDJ-CQSZACIVSA-N 310.354 -0.007 0 50 DBAA CN(C)CC1(O)CCN(C(=O)/C=C/c2cnc(N)nc2)CC1 952973870 YTTZJCRKSBXEST-ONEGZZNKSA-N 305.382 -0.013 0 50 DBAA CCO[C@H](C)C(=O)N1CCN(CC(=O)NCCCOC)CC1 1112635066 CQOAMHQHQRXOMT-CYBMUJFWSA-N 315.414 -0.292 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(c2ncc(Cl)cn2)C[C@@H]1O 1529155405 RYQDZLDQKIXZBG-WPRPVWTQSA-N 320.802 -0.182 0 50 DBAA O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)CN2C(=O)CCO 1565505994 PEBUUPWRVAHVPA-NEPJUHHUSA-N 304.350 -0.078 0 50 DBAA O=C(N[C@H]1CCOC[C@@H]1O)c1cnn2cc(CCO)cnc12 1565531158 CWFPZMPANDOQHN-RYUDHWBXSA-N 306.322 -0.856 0 50 DBAA Cc1ocnc1C(=O)N1C[C@H]2[C@H](N(C)C)CS(=O)(=O)[C@H]2C1 1857725097 WNRAJYDGBBNIHO-AXFHLTTASA-N 313.379 -0.218 0 50 DBAA COCCN(C)CC(=O)N[C@@H](c1cnn(C)c1)[C@H]1C[C@H](O)C1 244708203 KPKNSHDZGFPXLB-UXIGCNINSA-N 310.398 -0.074 0 50 DBAA O=C(CCn1cnnn1)N[C@H]1CC(=O)N(Cc2ccccc2)C1 534639299 WKVFUJLIFKAJHR-ZDUSSCGKSA-N 314.349 -0.020 0 50 DBAA COC[C@@H](O)CN1C[C@H]2C(CNC(=O)c3[nH]cnc3C)[C@@H]2C1 1448486345 ZBJZYYVPVCAOOP-DRZSPHRISA-N 308.382 -0.367 0 50 DBAA CCc1nn(C)c(NC(=O)c2cc(=O)n(C)c(=O)n2C)c1C 1529184550 ASQWVRVNBKDVRU-UHFFFAOYSA-N 305.338 -0.059 0 50 DBAA CC(C)(C)[C@H]1CC(C(=O)N2CCNS(=O)(=O)CC2)=NO1 1875299279 GFPCMNQQAXOKEN-SNVBAGLBSA-N 303.384 -0.061 0 50 DBAA Cc1cc(O)c(C(=O)NCC2CN(C(=O)[C@@H]3CCOC3)C2)nn1 1875332978 TUEKUECTJJBQEB-LLVKDONJSA-N 320.349 -0.285 0 50 DBAA O=C1NCCN2CCN(C(=O)c3[nH]nc4c3CCCC4)C[C@@H]12 67725394 YVUDJVMMPSSOQP-LBPRGKRZSA-N 303.366 -0.455 0 50 DBAA CCCS(=O)(=O)CC(=O)N1CCO[C@H]2CCN(C)C[C@H]21 408042099 PZYLBOOUDYXTSU-NEPJUHHUSA-N 304.412 -0.257 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)N2CCC(c3ncon3)CC2)C1 426492988 QQZHFRWIPHDSJG-LBPRGKRZSA-N 321.381 -0.027 0 50 DBAA O=C(C[C@H]1CNCCO1)N1CCCN(c2ncccn2)CC1 534578172 VBLJHMZEQHXJER-ZDUSSCGKSA-N 305.382 -0.106 0 50 DBAA COCCN1CC[C@H](NC(=O)c2c[nH]nc2[C@@H]2CCNC2)C1 662451443 BBWSRVJSUVAQFZ-NEPJUHHUSA-N 307.398 -0.063 0 50 DBAA CO[C@@H]1CCCCN(CC(=O)NCCn2cnnc2C)C1=O 886075361 KKUMIYDFPZDLID-GFCCVEGCSA-N 309.370 -0.270 0 50 DBAA CCn1nccc1S(=O)(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1N(C)C 1565508140 WSLAMNDZRZCAOL-RYDUCSDGSA-N 314.411 -0.101 0 50 DBAA COc1c[nH]c(C(=O)N2C[C@H](CO)[C@H](CN(C)C)C2)cc1=O 92108017 MRRMTFMCTHUQJM-GHMZBOCLSA-N 309.366 -0.374 0 50 DBAA Cn1c(C(=O)NC[C@H](O)c2cccs2)cc(=O)n(C)c1=O 97546552 PSZHXJGFQILVKE-VIFPVBQESA-N 309.347 -0.391 0 50 DBAA COC(=O)c1cn(CCc2ncn(C)n2)cc2c(=O)[nH]nc1-2 263587822 LPODZPJDISXUNS-UHFFFAOYSA-N 302.294 -0.166 0 50 DBAA Cc1cc(C)n([C@@H](C)C(=O)N2C[C@H](N(C)CC(=O)O)[C@H](O)C2)n1 331220275 JGEDKLKJLDMFTH-RWMBFGLXSA-N 324.381 -0.351 0 50 DBAA O=C1CC[C@@H](NC(=O)C2CN(C(=O)C3CCCCC3)C2)C(=O)N1 333642204 IYJUPZMGGJZNBH-GFCCVEGCSA-N 321.377 -0.054 0 50 DBAA CN1C[C@@]2(CCCN(C(=O)NCCCc3nn[nH]n3)C2)OC1=O 426581264 OKVOIRCHBVDDPO-CYBMUJFWSA-N 323.357 -0.242 0 50 DBAA O=C(O)CCOCCOCCOCCOCCOCCO 725239375 NQZLSNLBIKBFNP-UHFFFAOYSA-N 310.343 -0.464 0 50 DBAA NC(=O)Cc1nc(-c2cnc3cccnn23)n([C@H]2CCOC2)n1 1857667622 AVVPWRXRZJYUIQ-VIFPVBQESA-N 313.321 -0.023 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)Cn1nc3ccccc3n1)C2 1857713474 XKPXMZUQAKYLCC-MNOVXSKESA-N 315.333 -0.595 0 50 DBAA Cc1nc(CN2CCN(C(=O)c3nc(=O)n(C)[nH]3)CC2)cs1 2100540570 LTNSELUITBVMDM-UHFFFAOYSA-N 322.394 -0.169 0 50 DBAA CN(Cc1nc[nH]n1)C(=O)c1cnc(N2CCCNCC2)cn1 2325849646 WJEJREOPGIPHMR-UHFFFAOYSA-N 316.369 -0.333 0 50 DBAA CC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)C[C@H]3CC(C)=NO3)CO[C@H]12 2325865485 FDRHCTISCXOQBR-CAFXUDQZSA-N 311.338 -0.672 0 50 DBAA CC(C)[C@H](NS(=O)(=O)N(C)C)c1nnc2n1CCNCC2 67603790 LTBFZUURTRQBED-NSHDSACASA-N 316.431 -0.483 0 50 DBAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(N)=O)c1OC 72165620 IGAPARYPJPOVRY-NSHDSACASA-N 307.350 -0.120 0 50 DBAA O=C(N1CCNC[C@H](O)C1)C1(S(=O)(=O)c2ccccc2)CC1 97642179 HUZRORMBWMGKFJ-LBPRGKRZSA-N 324.402 -0.214 0 50 DBAA Cc1n[nH]c(C)c1CC(=O)N[C@@H]1COCC[C@@H]1OCC(N)=O 223261931 VUFFNQTXROZLJT-NEPJUHHUSA-N 310.354 -0.655 0 50 DBAA O=C(Cn1ccc2ccccc2c1=O)N1C[C@H](O)C[C@H]1CO 370043182 OZTQWQAEKBZZJE-QWHCGFSZSA-N 302.330 -0.044 0 50 DBAA CC(C)CO[C@H](C)C(=O)N1CCS(=O)(=O)C[C@@H]1C(=O)O 643431325 HHBBXFSTEFROLN-NXEZZACHSA-N 307.368 -0.242 0 50 DBAA COCCN1CC[C@@H](CN(C)S(=O)(=O)c2cn[nH]c2)C1 670448726 IOXQNVKFCBGTBC-NSHDSACASA-N 302.400 -0.002 0 50 DBAA Cn1[nH]cnc1=NCCNC(=O)[C@H]1COc2ccccc2O1 2356138159 GKQACZSUJNZIPJ-GFCCVEGCSA-N 303.322 -0.395 0 50 DBAA CCOC(=O)Cc1nnn(-c2nonc2N)c1C(=O)OCC 620398 ZONXCRLRYCXHPW-UHFFFAOYSA-N 310.270 -0.485 0 50 DBAA CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C 3995861 RYEFFICCPKWYML-QCGISDTRSA-N 310.302 -0.867 0 50 DBAA biogenic,world O=C(O)[C@H]1[C@H](C(=O)NCCCN2CCOCC2)[C@H]2C=C[C@H]1O2 239173761 OPQPMVOMQCIOLA-FDYHWXHSSA-N 310.350 -0.521 0 50 DBAA COCC(=O)N1CCCN(C(=O)NCCc2cnc[nH]2)CC1 426634291 ODDQNXUNPTUZCW-UHFFFAOYSA-N 309.370 -0.158 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cc(C)no3)C2)C1 685942833 QYYGNXKMAJUKEU-VIFPVBQESA-N 306.322 -0.598 0 50 DBAA O=C1CC(C(=O)N[C@@H]2CS(=O)(=O)Cc3ccccc32)=NN1 857726604 CGSXUJJBHXINPB-LLVKDONJSA-N 307.331 -0.352 0 50 DBAA N=c1nn[nH]n1CC(=O)NC[C@@H]1CCN(c2ccccc2F)C1 1506413077 GTEHAFQWRIFOPU-JTQLQIEISA-N 319.344 -0.133 0 50 DBAA CCOC(=O)C(=O)N1CCN(C(=O)/C=C/c2cocn2)CC1 1615586802 SIXPZIKZWIUSSS-ONEGZZNKSA-N 307.306 -0.078 0 50 DBAA CC(=O)NCCCC(=O)N1C[C@@H](O)[C@H](Cc2cc(C)[nH]n2)C1 1704355293 PLAUQMKIYTUKDG-TZMCWYRMSA-N 308.382 -0.004 0 50 DBAA Cc1cc(C)c(C)c(S(=O)(=O)NCC(O)(CO)CO)c1C 1775989480 BLXWEMXWWUQQFB-UHFFFAOYSA-N 317.407 -0.086 0 50 DBAA Cc1n[nH]c(C)c1CCC(=O)N1CCN2CCNC(=O)[C@H]2C1 67649193 WIQSWLXKQBKIES-CYBMUJFWSA-N 305.382 -0.398 0 50 DBAA O=C(CCn1ccc(=O)[nH]c1=O)N1CC(c2ccccn2)C1 72169693 AIZOOMRCORPTKF-UHFFFAOYSA-N 300.318 -0.052 0 50 DBAA CCC(C)(C)NC(=O)[C@@H](C)N1CCN2C(=O)C(=O)NC[C@@H]2C1 177110408 XRXRBDVSTXPAKD-GHMZBOCLSA-N 310.398 -0.678 0 50 DBAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N(Cc1cnn(C)c1)C1CC1 222573961 CRDGTPKGVMCNBO-UHFFFAOYSA-N 317.349 -0.161 0 50 DBAA CN1CCN(c2nc3c(cc2C(N)=O)CCC3)C[C@H]1C(=O)O 244678788 IKDIUTWRHQCRDW-LBPRGKRZSA-N 304.350 -0.126 0 50 DBAA C[C@@H]1CCN(C(=O)CNC(=O)c2ncccc2O)C[C@H]1CN 423995858 JWDGGCKNHHEMNX-GHMZBOCLSA-N 306.366 -0.040 0 50 DBAA CC1=C(C(=O)N2CCC(NS(C)(=O)=O)CC2)OCCO1 952982879 MWMGGCRUJSBRFP-UHFFFAOYSA-N 304.368 -0.195 0 50 DBAA N=c1nn[nH]n1CC(=O)NCCc1noc(C2CCCC2)n1 1506425651 MMHYTRWKDFJSGO-UHFFFAOYSA-N 306.330 -0.515 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)NC[C@@]2(O)CCNC2)cc1 1506430359 ASTUBGSZCITIPA-CYBMUJFWSA-N 313.379 -0.951 0 50 DBAA C[C@@H]1CCSCCN1C(=O)C(=O)N1CCO[C@H](CCN)C1 1875317750 CHUNHGXCZOTBDG-VXGBXAGGSA-N 315.439 -0.083 0 50 DBAA O=C(Cc1cccnc1)NC1CN(C(=O)c2coc(O)n2)C1 1875332766 JDZWHGPDLCLSLS-UHFFFAOYSA-N 302.290 -0.042 0 50 DBAA COC(=O)c1cnc(N2C[C@H]3COC[C@@]3(C(=O)OC)C2)cn1 2356136534 YIGIQRDTQUTISB-XPTSAGLGSA-N 307.306 -0.111 0 50 DBAA Cc1cccnc1NCCNC(=O)CC[C@H]1NC(=O)NC1=O 91635410 UGGSKTXHCDQTDA-SNVBAGLBSA-N 305.338 -0.094 0 50 DBAA CC(C)[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1NC(=O)COCC(N)=O 91679247 HCTKGKAUMVDRRL-NEPJUHHUSA-N 323.397 -0.516 0 50 DBAA O=C1CCC(C(=O)N2CCN(c3ccncc3)C[C@@H](O)C2)=NN1 97324085 DPIVLPNSFQCYCF-GFCCVEGCSA-N 317.349 -0.643 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)N2CCO[C@H](CN)C2)cc1 165616501 RUAXYGDDATYRKE-LLVKDONJSA-N 313.379 -0.606 0 50 DBAA NC(=O)c1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1 170559530 URTLOKGAWHDYNX-UHFFFAOYSA-N 302.290 -0.336 0 50 DBAA Cc1nnc(SCCNC(=O)C[C@@H]2NC(=O)NC2=O)s1 214959296 GHPWCTDMNRYBLF-LURJTMIESA-N 315.380 -0.347 0 50 DBAA CN1CCN(C)[C@H](CC(=O)NCC(=O)Nc2nccs2)C1 244842311 UOIWOHYZHCFZHN-SNVBAGLBSA-N 311.411 -0.166 0 50 DBAA C[C@H](NS(=O)(=O)C1CN(C(=O)c2ccccc2)C1)C(=O)O 262389264 IFHVRMANGFKLOL-VIFPVBQESA-N 312.347 -0.097 0 50 DBAA CO[C@H]1C[C@@H](CN(C)Cc2cn(C)c(=O)n(C)c2=O)N(C)C1 284487056 BJIGPYJBRJMKPP-STQMWFEESA-N 310.398 -0.765 0 50 DBAA CN1CC[C@@H]2OCCN(S(=O)(=O)c3ccnn3C)[C@H]2C1 285069159 OMEBSTGVEAUZTP-QWRGUYRKSA-N 300.384 -0.486 0 50 DBAA C[C@H]1CN(CCC(=O)N2CCN(c3nc[nH]n3)CC2)C[C@@H](C)O1 299769550 NVLZPBCGJHFKOT-BETUJISGSA-N 322.413 -0.047 0 50 DBAA COCc1nc([C@@H]2CCOC2)cc(=NCCc2nc(N)n[nH]2)[nH]1 426581065 YOMDJSFDVIRNEU-SECBINFHSA-N 319.369 -0.096 0 50 DBAA CN1C[C@@H](CNC(=O)c2nnc3n2CCCCC3)OCC1=O 584886099 MFQCLALWTRGTHT-SNVBAGLBSA-N 307.354 -0.409 0 50 DBAA COC[C@@]1(C)CN(C(=O)NCc2nc(N(C)C)n[nH]2)CCO1 637789776 ZBMVNNUEOQNHFJ-CYBMUJFWSA-N 312.374 -0.182 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C(C)(C)COC)C2)C1 685941253 BGQQEOMCBTUBLR-SNVBAGLBSA-N 311.382 -0.536 0 50 DBAA CN(C)[C@@H]1CN(C(=O)c2cn(C3CC3)nn2)C[C@@H]1n1ccnn1 823727305 AUYPFAWFXQRANP-OLZOCXBDSA-N 316.369 -0.168 0 50 DBAA CC(=O)N1CC(C(=O)N2CC[C@@H](CNC(=O)[C@@H]3CCCO3)C2)C1 982688500 XILQJSQMWNCOMQ-JSGCOSHPSA-N 323.393 -0.392 0 50 DBAA Cc1ccccc1[C@@H]1[C@@H](C(=O)NCC(N)=O)OCC(=O)N1C 1529172926 KVRFGFRHQHAJBM-KGLIPLIRSA-N 305.334 -0.505 0 50 DBAA Cc1cc(S(=O)(=O)NC[C@@H]2Cc3nnc(C)n3C2)n(C)n1 1772708395 AYERUHQQGHPSBI-JTQLQIEISA-N 310.383 -0.221 0 50 DBAA Cc1cn2cccc(C(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)c2n1 1857676159 DAMYCMSPPHYWIG-FDYHWXHSSA-N 303.318 -0.100 0 50 DBAA O=C(CN1Cc2ccccc2C1)N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1875251209 YNOPBVQXBICWLL-SJXGUFTOSA-N 304.346 -0.355 0 50 DBAA C[C@H](N)c1nocc1C(=O)N=c1cc2n([nH]1)CCN(C)C2=O 1875317402 WXCADUKTBOIEEZ-ZETCQYMHSA-N 304.310 -0.349 0 50 DBAA CC1=NO[C@@](C)(C(=O)N2CCC3(CC2)C(=O)NCCN3C)C1 67725375 NNEDCLYZFAJUOV-CQSZACIVSA-N 308.382 -0.036 0 50 DBAA COCC(=O)N1CCC[C@H](C(=O)NCCn2nc(C)nc2C)C1 95377969 FAQGHVURCUFQJJ-ZDUSSCGKSA-N 323.397 -0.104 0 50 DBAA CC[C@H](NC(=O)CN1C(=O)CNC1=O)c1cn2cccnc2n1 95387096 NAXYXGMWYLQLDQ-VIFPVBQESA-N 316.321 -0.152 0 50 DBAA COCc1noc(CCNC(=O)Cc2c(C)nc(C)[nH]c2=O)n1 220705541 IXHDUGBQZQDSIH-UHFFFAOYSA-N 321.337 -0.182 0 50 DBAA C[C@@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CCc2[nH]ncc2C1 265408302 CZCWHINPHBSSKK-QWRGUYRKSA-N 305.382 -0.120 0 50 DBAA CN1CCC[C@H](C(=O)NCCc2nnc3n2CCNCC3)C1 299765719 CCYBXXLRIPZENO-LBPRGKRZSA-N 306.414 -0.576 0 50 DBAA CC(C)[C@H](NC(=O)CSc1nnnn1C)c1ncnn1C 534590959 LFHZCTHHSQBVKM-VIFPVBQESA-N 310.387 -0.056 0 50 DBAA CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC1(N(C)C)CCCC1 534672307 BFUYALCPFALNFG-LBPRGKRZSA-N 312.414 -0.253 0 50 DBAA NC(=O)[C@]1(N2CCN(C(=O)C3(O)CCCC3)CC2)CCOC1 886078439 ZTUGDINVPSLNEI-AWEZNQCLSA-N 311.382 -0.920 0 50 DBAA O=C(C1CS(=O)(=O)C1)N1CC2(CCNCC2)[C@H]2COC[C@H]21 1615588086 CEUJQSLVQPLFPC-NWDGAFQWSA-N 314.407 -0.742 0 50 DBAA Cc1cc(C)n(CC(=O)N[C@H]2C[C@H]3CO[C@@H](C)CN3C2)c(=O)n1 1857735735 ILWIIGSBPVKHMA-IHRRRGAJSA-N 320.393 -0.162 0 50 DBAA CCOC(=O)[C@]1(F)CN(C(=O)C2OCCO2)CC12COC2 1875312184 VWCWFLJZBVGZAO-CYBMUJFWSA-N 303.286 -0.511 0 50 DBAA CC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)C[C@@H]3CC(C)=NO3)CO[C@H]12 2325865486 FDRHCTISCXOQBR-FFNLUWKOSA-N 311.338 -0.672 0 50 DBAA CO[C@@H]1CN(S(=O)(=O)N2CC[C@@H](C)C2)C[C@H]1c1cnn[nH]1 657145318 HLTBERARMRPQDY-JFGNBEQYSA-N 315.399 -0.195 0 50 DBAA O=C(CCn1cnnn1)NC[C@@H]1CC(=O)N(C2CCCC2)C1 827822268 BDRWZANHTIJGJN-NSHDSACASA-N 306.370 -0.030 0 50 DBAA CCC[C@H]1CN(S(=O)(=O)N2CCOCC2)C[C@@H]1C(=O)O 1565525269 QNKHESDBMBRZKL-QWRGUYRKSA-N 306.384 -0.004 0 50 DBAA Cn1cc(OCC(=O)N[C@@H]2C[C@@H](Cn3cccn3)C[C@H]2O)cn1 1875401212 UASOQIPPOMBAJD-MRVWCRGKSA-N 319.365 -0.049 0 50 DBAA CCc1cc(=NC(=O)C(=O)NC[C@]2(CO)CC2(C)C)[nH]n1C 2325776117 ONMXYTBJJPPYBS-HNNXBMFYSA-N 308.382 -0.132 0 50 DBAA Cc1cc(C)nc(NC(=O)NS(=O)(=O)N2CCOCC2)n1 186777 JOLQKFQQXUGRLA-UHFFFAOYSA-N 315.355 -0.208 0 50 DBAA CN(C(=O)COc1ccc(F)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O 211214914 MIRDGOWNQFFNMG-RYUDHWBXSA-N 317.338 -0.179 0 50 DBAA Cn1c(=O)c(=O)[nH]c2cc(CCC(=O)NCCC(=O)O)ccc21 218169321 BAUCSMBCRDITCU-UHFFFAOYSA-N 319.317 -0.250 0 50 DBAA C[C@H]1CN(C2CCN(C(=O)CN3CCNCC3=O)CC2)CCO1 237600861 UDDJSJFEFXAULX-ZDUSSCGKSA-N 324.425 -0.870 0 50 DBAA O=C(CN1CCOCC1)NC[C@@H]1C[C@H](F)CN1c1cccnn1 583623064 KEINYEWIYOSPFE-STQMWFEESA-N 323.372 -0.158 0 50 DBAA C[C@@]1(C(=O)NCCS(=O)(=O)N2CCCC2)CCCNC1 584889765 ONGNKTAEYMHVKW-CYBMUJFWSA-N 303.428 -0.082 0 50 DBAA CCn1cc(O[C@@H]2CN(C(=O)CCn3ccnn3)C[C@H]2O)cn1 628245537 AVIDOIIUYDWMMS-CHWSQXEVSA-N 320.353 -0.465 0 50 DBAA CCCn1cc(S(=O)(=O)N[C@@H]2[C@H]3OCC[C@H]3[C@H]2N)cn1 1565513979 AWLSACWMRKRFSO-USZNOCQGSA-N 300.384 -0.314 0 50 DBAA Cc1nn(C)c(C(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1Cl 1940198223 WHJSIJPEVNRCDD-AMDBMLIDSA-N 301.730 -0.361 0 50 DBAA O=C(CCc1nc(O)n[nH]1)NCc1noc([C@@H]2CCCO2)n1 2100542879 JKKVZMBERMDZSJ-ZETCQYMHSA-N 308.298 -0.006 0 50 DBAA N=c1nc(O)c2c([nH]1)CN(C(=O)CNC(=O)c1cscn1)C2 2325825766 APXHDWIVSMQTRN-UHFFFAOYSA-N 320.334 -0.677 0 50 DBAA OCCN1CCOCCOCCOCCOCCOCC1 3895802 WQJKJSUEVSEYQI-UHFFFAOYSA-N 307.387 -0.623 0 50 DBAA Cc1nc(C)c(CC(=O)NC[C@@H]2CCS(=O)(=O)C2)c(=O)[nH]1 42363649 RITANYDDEZJJBO-JTQLQIEISA-N 313.379 -0.520 0 50 DBAA CC[C@@]1(O)CCN(Cc2cc(O)n3nc(C)nc3n2)C[C@H]1O 77322020 LGFJBKJDZDDBJU-BXUZGUMPSA-N 307.354 -0.154 0 50 DBAA Cc1nnc(SCCNC(=O)CN2C(=O)CNC2=O)s1 95361800 BHELLBUAOVQFPR-UHFFFAOYSA-N 315.380 -0.393 0 50 DBAA Cn1cnc(C(=O)NC[C@H]2CCC[C@H]2NS(C)(=O)=O)c1 179095227 HURYAWGZCRBRMA-NXEZZACHSA-N 300.384 -0.132 0 50 DBAA C[C@@H](C(=O)N1CCN(S(N)(=O)=O)CC1)n1cc(Cl)cn1 426442460 AKNWDEAUMIOQMN-QMMMGPOBSA-N 321.790 -0.555 0 50 DBAA C[C@H]1CN(S(=O)(=O)C[C@@H]2CN(C)CCO2)C[C@@H](C)N1C 632373061 MUZCKRNFZMYRGP-XQQFMLRXSA-N 305.444 -0.329 0 50 DBAA CNC(=O)[C@]1(C)CCN(C(=O)CNC(=O)c2ccncc2)C1 684758568 VUQBQWNVHOXGKY-OAHLLOKOSA-N 304.350 -0.204 0 50 DBAA C[C@@]1(NC(=O)c2coc(CN)n2)CCOC2(CCNCC2)[C@H]1O 1704300532 XGGNYLYNZLHODF-UONOGXRCSA-N 324.381 -0.475 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccnn1C 1704341506 VHXGJGPHTUWBOP-VHSXEESVSA-N 316.383 -0.944 0 50 DBAA Cc1cc(O)c(C(=O)N2CC(NC(=O)C3CSC3)C2)nn1 1875332616 AYGLEIVZCOEHPB-UHFFFAOYSA-N 308.363 -0.206 0 50 DBAA NCCOc1cccnc1C(=O)N1C[C@H]2COC[C@@]2(CO)C1 2356152860 DIZOVWZAVXJEKH-NHYWBVRUSA-N 307.350 -0.500 0 50 DBAA Cc1cc(C)n(C2CN(C(=O)CN3C(=O)CCNC3=O)C2)n1 95516554 CCIQZSPLUCPBEG-UHFFFAOYSA-N 305.338 -0.175 0 50 DBAA C[C@H]1CCNC(=O)[C@H]1NC(=O)NCC1(N2CCOCC2)CC1 332690838 RZGDXDYNQPUJNA-RYUDHWBXSA-N 310.398 -0.325 0 50 DBAA CC(=O)N1CCO[C@@H](CNC(=O)CCn2c(C)cccc2=O)C1 426514616 HMSRRRUNTAVDKM-AWEZNQCLSA-N 321.377 -0.090 0 50 DBAA CN(C)Cc1nc(C(=O)N2CC[C@]3(CNC(=O)CO3)C2)cs1 1772814116 KSNSUQSLOBIGTG-AWEZNQCLSA-N 324.406 -0.064 0 50 DBAA Cn1nnnc1[C@@H]1CN(C(=O)c2cccc3ncnn23)CCO1 2356144412 WNRAKZMFDYZUOR-JTQLQIEISA-N 314.309 -0.534 0 50 DBAA Cn1nnnc1[C@@H]1CN(c2ncc3c(ncn3C)n2)CCO1 2356163281 WJTPPDJZXFVMOS-VIFPVBQESA-N 301.314 -0.535 0 50 DBAA CC(C)CCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C 180632 ZRSJKBZMIQCRAV-UHFFFAOYSA-N 320.397 -0.121 0 50 DBAA CN1CCN(c2ncccc2CNC(=O)[C@@H]2CCC(=O)N2)CC1 66344817 XZLHEGLNWCLPFH-ZDUSSCGKSA-N 317.393 -0.272 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)c1c[nH]c(=O)cn1 67605864 SOMXWVSLLXGMOC-ONGXEEELSA-N 307.354 -0.820 0 50 DBAA CNC[C@@H]1CCN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)C1 178996330 HQZGCEHQOKIHAE-NWDGAFQWSA-N 303.428 -0.132 0 50 DBAA CC/C=C\CC[C@@H]1N[C@](CO)(C(=O)OC)[C@@H]2C(=O)N(C)C(=O)[C@H]12 209918549 XOFKUUKKWCJCNM-GGUPAFDRSA-N 324.377 -0.160 0 50 DBAA CC(=O)N[C@@H]1[C@H](Oc2cccc(C)c2)O[C@H](CO)[C@H](O)[C@H]1O 245255613 JFICXQDPVXZJIH-CAEXGNQWSA-N 311.334 -0.682 0 50 DBAA NC(=O)[C@@H]1C[C@@H](F)CN1CC(=O)N1CC(=O)Nc2ccccc21 284688460 APTGWGJFGIQMMG-SKDRFNHKSA-N 320.324 -0.131 0 50 DBAA O=C(NCC(=O)N1C[C@@H](O)C[C@H]1CO)c1ccc(F)cc1F 334056853 QPCHQDXPWJXKIP-UWVGGRQHSA-N 314.288 -0.351 0 50 DBAA CN1CCN(C(=O)CN2CCOCC2=O)C[C@@H]1c1nccn1C 365943295 AKNPXBZMTKZMEA-GFCCVEGCSA-N 321.381 -0.906 0 50 DBAA O=C(c1cn([C@@H]2COC[C@H]2O)nn1)N1CCOCC2(CCC2)C1 888093524 CHNYOZSEIJIZOF-CHWSQXEVSA-N 322.365 -0.147 0 50 DBAA Cc1cnc(C)c(N2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 1529189525 QGLRWZOBVADEAW-RYUDHWBXSA-N 314.411 -0.218 0 50 DBAA CC(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)CCCn1cncn1 1565506645 JFFFYBHOBSUNSP-GHYVTOPFSA-N 307.354 -0.534 0 50 DBAA CN(Cc1nnnn1C)C(=O)c1ccc(OCC(=O)O)cc1 1875267237 FDDCEVBTNUZYAJ-UHFFFAOYSA-N 305.294 -0.054 0 50 DBAA CN1CCN(c2nccc(CNC(=O)c3ncc[nH]3)n2)CC1 1875267740 BOLJCMCQMODQRL-UHFFFAOYSA-N 301.354 -0.119 0 50 DBAA CCOC(=O)C(=O)N1CCN(C(=O)[C@]2(O)C[C@H]3CC[C@H]2C3)CC1 1875275512 GWWIEERDPSRPHW-MKBNYLNASA-N 324.377 -0.229 0 50 DBAA CNS(=O)(=O)CCn1cc(Cn2cc(Cl)cn2)nn1 1875282976 ZWVUFOOONGGIPZ-UHFFFAOYSA-N 304.763 -0.275 0 50 DBAA C[C@@H](NS(=O)(=O)C[C@H]1CCOC1)C(=O)N1CCOCC1 329235839 NVXDLKIXCLVGFR-MNOVXSKESA-N 306.384 -0.810 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)C(C)(C)COC)C2)C1 685941252 BGQQEOMCBTUBLR-JTQLQIEISA-N 311.382 -0.536 0 50 DBAA O=S1(=O)CC[C@@H](S(=O)(=O)NCCc2nccs2)C1 828395576 OQMGMUDJITZBRC-MRVPVSSYSA-N 310.422 -0.208 0 50 DBAA Cn1cncc1C(=O)N[C@H]1C[C@H](C(=O)NC2CCC2)C[C@@H]1O 1875246292 KNNBXICPKBMZIS-GAFUQQFSSA-N 306.366 -0.042 0 50 DBAA COC(=O)C1(NC(=O)[C@H]2CCCCO2)CCS(=O)(=O)CC1 1875252115 JQNORXMXADTZAK-SNVBAGLBSA-N 319.379 -0.208 0 50 DBAA CCc1nc(C)c(CC(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c(O)n1 2356144248 OXUCCZLNNPGZTN-DMTCVQMQSA-N 323.349 -0.761 0 50 DBAA C[C@H]1CN(C2CC2)CCN1C(=O)c1n[nH]c(-n2cnnc2)n1 2356164787 GWZUBTZCYDGXON-VIFPVBQESA-N 302.342 -0.306 0 50 DBAA Cc1c(C)n(C[C@@H](O)CNC(CO)(CO)CO)c2ccccc12 3905381 LNTONDKFPGBPTO-AWEZNQCLSA-N 322.405 -0.076 0 50 DBAA Cc1ccc(N2CCN(C(=O)Cn3nnnc3N)CC2)cc1 20858787 DYFSPFFOPWRWHJ-UHFFFAOYSA-N 301.354 -0.087 0 50 DBAA CN(C)CCNC(=O)c1cc2n(n1)CCN(c1ncccn1)C2 67804235 XJJSVXFBKXVCOP-UHFFFAOYSA-N 315.381 -0.015 0 50 DBAA Cc1cccnc1N1CCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC1 77287464 LRDXTEOTQQWGHV-NSHDSACASA-N 317.349 -0.363 0 50 DBAA Cc1nc(CN2CCN(CCS(N)(=O)=O)CC2)oc1C 157879120 IZSNAQRGZXXGPY-UHFFFAOYSA-N 302.400 -0.302 0 50 DBAA O=C1NC(=O)[C@@H](CC(=O)N2CCCN(c3ncccn3)CC2)N1 215208542 QBEFUFXSXGNQKZ-SNVBAGLBSA-N 318.337 -0.887 0 50 DBAA Nc1nccnc1C(=O)N[C@@H]1CCCN(c2nccnc2O)C1 275750946 QEBPGAWMSSYARI-SECBINFHSA-N 315.337 -0.047 0 50 DBAA O=C(NCc1cccc(-c2nn[nH]n2)c1)[C@H]1CCS(=O)(=O)C1 426701636 OZVPQRCTKFOZRV-NSHDSACASA-N 321.362 -0.082 0 50 DBAA O=C(C1=C[C@@H](O)[C@@H](O)[C@H](O)C1)N1CCC[C@H](OCC2CC2)C1 613669918 JMVDQPWBGDRZSF-GBJTYRQASA-N 311.378 -0.183 0 50 DBAA O=C(N[C@]1(CO)CCOC1)c1ccc(CN2CCOCC2)cn1 622509153 WMCSSJRSTWEMRB-INIZCTEOSA-N 321.377 -0.205 0 50 DBAA Cc1cn(CC(=O)NCCn2cnc(C)c2C)c(=O)nc1O 670473793 DVGAKACKRCFJGE-UHFFFAOYSA-N 305.338 -0.113 0 50 DBAA Cn1cc([C@H]2CN(CCN3CCOCC3)C[C@H]2CC(=O)O)nn1 1565507014 YVAZVIGTDISYKK-OLZOCXBDSA-N 323.397 -0.363 0 50 DBAA Cc1c(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)nc2ccccn12 1857712979 PXDAJZFLOIBQOU-DMTCVQMQSA-N 303.318 -0.100 0 50 DBAA CNS(=O)(=O)c1ccc(CN2CC[C@](N)(C(=O)O)C2)cc1 67894233 BMPFBVDBJHMSBW-CYBMUJFWSA-N 313.379 -0.418 0 50 DBAA O=C1CC[C@@]2(CCCN(CCCn3cnnn3)C2)CN1CCO 77353257 HBTSVGVLMOXZPK-OAHLLOKOSA-N 322.413 -0.240 0 50 DBAA CC1(C)NC(=O)N(CC(=O)NCCSc2cn[nH]n2)C1=O 216395940 JISIDPLOLSVRJR-UHFFFAOYSA-N 312.355 -0.657 0 50 DBAA Cc1nonc1OCCN=c1cc([C@@H]2CCOC2)nc(N)[nH]1 426590060 ZAGGSPWKUYYWBC-SECBINFHSA-N 306.326 0.167 0 50 DBAA CN1CCN([C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@@H]2O)CC1 584903808 VOGABYHIKLUJCZ-GJZGRUSLSA-N 321.425 -0.449 0 50 DBAA Cc1cccnc1NC(=O)CN(C)CCNS(C)(=O)=O 1647362585 JDNBJZDVQIUUIJ-UHFFFAOYSA-N 300.384 -0.190 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1Nc1ncc(F)cn1 1704311413 IOVWEMRCPGCXHF-WPRPVWTQSA-N 304.347 -0.066 0 50 DBAA Cn1nc(C(=O)N2C[C@@H]3CC(=O)N[C@@H]3C2)c2ccccc2c1=O 1857707184 HQLWXICTKMNGCD-JOYOIKCWSA-N 312.329 -0.106 0 50 DBAA CC(=O)N1CCC[C@@H](NC(=O)C2(CS(C)(=O)=O)COC2)C1 1875320915 NIUAAFOXTJEETJ-LLVKDONJSA-N 318.395 -0.825 0 50 DBAA O=C(NCC(=O)N1CCCc2nn[nH]c21)c1ncccc1O 1875363409 XVWVHXDMGHTBON-UHFFFAOYSA-N 302.294 -0.386 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)C1=NNC(=O)CC1 67851115 FZWNDWIOWNMFTO-KOLCDFICSA-N 309.370 -0.951 0 50 DBAA Cn1c(N2CC[C@H](O)C2)nc2cc(C(=O)N3CC(O)C3)ccc21 95390483 WRZYKVJGHBIDBZ-NSHDSACASA-N 316.361 -0.039 0 50 DBAA O=C(NCCc1noc(CO)n1)c1nc(=O)c2ccccc2[nH]1 216507237 JHRUMPSVBSYNTL-UHFFFAOYSA-N 315.289 -0.229 0 50 DBAA C[C@@H]1CC[C@@H](C)N1CCN1CCN(C(=O)[C@@H]2COCCN2)CC1 237432337 RCAHBZDEZSFLEJ-OAGGEKHMSA-N 324.469 -0.008 0 50 DBAA CC1(C)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1cnc2c1NCNC2=O 504700930 XGAAZRIVDCTFDD-UKHPNBTGSA-N 310.310 -0.594 0 50 DBAA Cn1nc(C(=O)NCCN2CCOCC2)c2c1CC[C@@H](O)C2 828637397 XPAGGZOYKCJXOK-LLVKDONJSA-N 308.382 -0.668 0 50 DBAA Cn1nc(C(=O)NCCSc2nnnn2C)nc1Cl 1857686945 KMOFKRJPRZJRRA-UHFFFAOYSA-N 302.751 -0.486 0 50 DBAA Cc1cncc(=N[C@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)[nH]1 1875399227 SDXUZXRQWFKYBL-NSHDSACASA-N 316.365 -0.705 0 50 DBAA CN(C)S(=O)(=O)c1ccc(N2CCNCC2)c2nonc12 2556796 XFQLOSBBYVMBGT-UHFFFAOYSA-N 311.367 -0.117 0 50 DBAA in-vitro C[C@H](O)[C@H]1NC(=O)[C@H]2CN(C(=O)c3ccccc3)CCN2C1=O 14742113 GYHLLTOQBZKRKS-CYZMBNFOSA-N 317.345 -0.781 0 50 DBAA CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1C(=O)NCc1nnn(C)n1 579118080 WGKKFZCXJXNTMS-SDDRHHMPSA-N 324.385 -0.064 0 50 DBAA Cc1cc(=O)c(OCC(=O)NC[C@H]2CCS(=O)(=O)C2)c[nH]1 604418896 MULHFOUNQHUGRZ-SNVBAGLBSA-N 314.363 -0.387 0 50 DBAA C[C@@H]1C[C@@H](C)CN(C(=O)CN(C(CO)CO)S(C)(=O)=O)C1 952879816 SLDJFLNTFIWGEY-GHMZBOCLSA-N 322.427 -0.894 0 50 DBAA Cc1cc2[nH]c(CN3CCC([C@@H](O)CO)CC3)cc(=O)n2n1 1772702072 PILOUXKLQSJGLX-ZDUSSCGKSA-N 306.366 -0.104 0 50 DBAA CC(C)[C@@H]1CO[C@@]23CCN(C(=O)Cn4cnnn4)[C@@H]2CC(=O)N13 1857732269 KAQCDYIHHNWDTR-WDMOLILDSA-N 320.353 -0.743 0 50 DBAA Cn1nnc([C@H]2CN(C(=O)c3ccc4nn[nH]c4c3)CCO2)n1 2100547824 NPDZXPKNGKXABQ-LLVKDONJSA-N 314.309 -0.305 0 50 DBAA CN1CCN(C(=O)NC2CC(CS(C)(=O)=O)C2)[C@@H]2C[C@@H]21 2325828804 RKOAOYJDYJBTAO-MMVSWEMESA-N 301.412 -0.093 0 50 DBAA NC(=O)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1F 72151303 GSWBMHRNUJQOST-GFCCVEGCSA-N 322.340 -0.882 0 50 DBAA O=C(c1ccc(Cn2cnnn2)cc1)N1CCOC[C@H](CO)C1 77405970 ICUFHGBVRBLWCF-ZDUSSCGKSA-N 317.349 -0.198 0 50 DBAA Cc1nn(CC(=O)NCc2n[nH]c(N)n2)c(=O)c2ccccc12 92021966 VIYVIPJKDFLWGW-UHFFFAOYSA-N 313.321 -0.278 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)CCO1 262430004 RSAGGTGIFGZDRA-NSHDSACASA-N 303.278 -0.412 0 50 DBAA Cn1cnc(NC(=O)Cn2c(O)nc3ccccc3c2=O)n1 356432735 XBPOVEVHAWKCIU-UHFFFAOYSA-N 300.278 -0.131 0 50 DBAA CCn1cc(S(=O)(=O)NC(=O)C2CN(C(C)=O)C2)nc1C 408476404 ACCLQPRZOLHVCY-UHFFFAOYSA-N 314.367 -0.505 0 50 DBAA C[C@H](CNS(=O)(=O)C1CC1)N1CCC2(CC1)CNCCO2 426711327 NFXQDFGOZMWEFB-GFCCVEGCSA-N 317.455 -0.089 0 50 DBAA Cc1nc2ncc(C(=O)N[C@@H]3CCc4c[nH]nc4C3)c(=O)n2[nH]1 584890051 SDVXSDCQFPRDNM-SECBINFHSA-N 313.321 -0.264 0 50 DBAA CN1C(=O)CCO[C@H]2CN(C(=O)CNc3cccnc3)C[C@@H]21 1857729311 WTXANUOUEJVHCR-STQMWFEESA-N 304.350 -0.048 0 50 DBAA Cc1noc(C)c1CC(=O)N1CCO[C@@H](c2nnnn2C)C1 2356142231 JMFHYBLZUGSSDQ-LLVKDONJSA-N 306.326 -0.042 0 50 DBAA Cn1[nH]c(C(=O)NC2CCN(c3cccnn3)CC2)nc1=O 2356159982 YBWPJBVGDXBUDH-UHFFFAOYSA-N 303.326 -0.703 0 50 DBAA O=C(CCCn1cnnn1)N1CCC(N2CCC(O)CC2)CC1 72147056 ARMBYTYQUSSNFW-UHFFFAOYSA-N 322.413 -0.099 0 50 DBAA O=C1NCCC[C@]12CCN(S(=O)(=O)N1CCOCC1)C2 91433910 ACKXLDNXZFGNHG-GFCCVEGCSA-N 303.384 -0.835 0 50 DBAA CN(C)CC(=O)N1CCn2nc(CCC(=O)NC3CC3)cc2C1 91616575 SHHAADMCPYVXSP-UHFFFAOYSA-N 319.409 -0.002 0 50 DBAA Cc1cc(C)n(C2CN(C(=O)CCn3ccc(=O)[nH]c3=O)C2)n1 219307919 CUHBQYITSMWBDP-UHFFFAOYSA-N 317.349 -0.176 0 50 DBAA COCCS(=O)(=O)NC1CCN(c2nccn2C)CC1 253392867 JZOHQONVBBOFFH-UHFFFAOYSA-N 302.400 -0.045 0 50 DBAA CN1C[C@H](C(=O)N2CCC[C@@](O)(Cn3ccnn3)C2)CC1=O 284975017 YHHORYDQVCRRAA-RISCZKNCSA-N 307.354 -0.890 0 50 DBAA NC(=O)Cc1ccc(OCC(=O)N2CCOC[C@@H]2C(=O)O)cc1 299748262 GQHYHIBNKIRTGQ-GFCCVEGCSA-N 322.317 -0.595 0 50 DBAA Cn1cc(CCCNC(=O)NCCNS(C)(=O)=O)cn1 338944986 JMMLQGAJXLFJJZ-UHFFFAOYSA-N 303.388 -0.799 0 50 DBAA CO[C@@H](CNC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)C(=O)O 910480877 LANOEZUENLUKMN-RGNHYFCHSA-N 302.352 -0.344 0 50 DBAA CN(C[C@H](O)CN1CCC[C@H](N2CCNCC2=O)C1)C1CC1 952877001 KGFZWUSUQQEJAF-GJZGRUSLSA-N 310.442 -0.662 0 50 DBAA O=C(CCc1cc2n(n1)CCNC2)N1CCS(=O)(=O)CC1 72433358 ZECKFUYXKMFMSH-UHFFFAOYSA-N 312.395 -0.824 0 50 DBAA O=C1NC[C@]2(CCCN(C(=O)c3c[nH]nc3-n3cnnn3)C2)O1 72480433 CWZNOHFMIKOYCF-LBPRGKRZSA-N 318.297 -0.900 0 50 DBAA CCC[C@@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)C[C@H]1NC(C)=O 95526643 IWOVFDIEMQJUNA-ZYHUDNBSSA-N 322.365 -0.631 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)NCCn2ccnc2)cn1 184467416 ZLQQGACSBKBIMK-UHFFFAOYSA-N 309.351 -0.384 0 50 DBAA CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCNCC1 237419631 HJVFIUNMBVXSML-UHFFFAOYSA-N 304.393 -0.316 0 50 DBAA Cc1ccccc1CCNC(=O)CN1CCC[C@@](O)(C(N)=O)C1 286103352 ILIJLDHHRFXHPP-KRWDZBQOSA-N 319.405 -0.034 0 50 DBAA O=C1CCCN1CCC(=O)N1CC[C@@H]2OCc3cnnn3[C@H]2C1 299783433 UPMQOIWXMPBJSP-STQMWFEESA-N 319.365 -0.037 0 50 DBAA CS(=O)(=O)C[C@@H]1CN(C(=O)c2cnn3ncccc23)CCO1 887755444 ZUIVZIYAQOJGPU-JTQLQIEISA-N 324.362 -0.385 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cc3n(n1)CCO3)C2 952849925 IHWNWQLPRNBDII-BMIGLBTASA-N 320.349 -0.500 0 50 DBAA CCN(CCN1CCCC1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 952978136 WXTHOGIRDFOLOM-GFCCVEGCSA-N 324.468 -0.079 0 50 DBAA O=C([C@H]1CSCCS1)N1CCN2CCOC[C@]2(CO)C1 952992676 ISWVNXDEEZVUNC-DGCLKSJQSA-N 318.464 -0.260 0 50 DBAA O=C(CCCn1cncn1)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704350783 DRVVSTHMMCLNKT-TZMCWYRMSA-N 316.365 -0.090 0 50 DBAA NC(=O)c1cc(N2CC[C@H](S(N)(=O)=O)C2)nc(C2CC2)n1 2325850453 ZKEHWVIKHDHIHY-QMMMGPOBSA-N 311.367 -0.680 0 50 DBAA Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2CCc1ccccc1 265494 ZPZBWFWZWLUDBW-UHFFFAOYSA-N 300.322 -0.048 0 50 DBAA CN1C(=O)NC2(CCN(CC(=O)NC[C@@H]3CCCO3)CC2)C1=O 9660758 JQHHPXOUKIELHW-NSHDSACASA-N 324.381 -0.702 0 50 DBAA O=C(CN1C(=O)CNC1=O)NC[C@H]1COc2ccccc2C1 61210760 CQBPJXNBMKYREL-JTQLQIEISA-N 303.318 -0.094 0 50 DBAA Cn1nnnc1SCCNC(=O)[C@@H]1NCCc2[nH]cnc21 72426297 ITONGDNZGSNPDK-SECBINFHSA-N 308.371 -0.972 0 50 DBAA Cn1ncc2c(=O)n(C[C@@H](O)COc3ccccc3)nnc21 133056996 BJNVZIIORZPMCJ-SNVBAGLBSA-N 301.306 -0.035 0 50 DBAA CCN(Cc1cc(=O)n2cccc(O)c2n1)[C@H]1COC[C@@H]1O 244724269 MQWKVYAZOVZRDZ-AAEUAGOBSA-N 305.334 -0.018 0 50 DBAA C[C@@H](NS(C)(=O)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O 262916465 UGMQLQLBXJFAID-MWLCHTKSSA-N 314.363 -0.264 0 50 DBAA CCc1cc(O)nc(CN2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)n1 328603552 GMGSYBXOFDUSRC-GHMZBOCLSA-N 310.354 -0.694 0 50 DBAA COc1ccc(CN(C)C(=O)CN2CC[C@@](O)(C(N)=O)C2)cc1 365077158 JOZLJFISKDNSQO-INIZCTEOSA-N 321.377 -0.424 0 50 DBAA CN(CC(=O)N1CCNC[C@@H]1c1ccncc1)S(C)(=O)=O 576389401 OPADAAGGYKFGDO-GFCCVEGCSA-N 312.395 -0.554 0 50 DBAA CN1CCO[C@H](CS(=O)(=O)N2CCN(C)C(C)(C)C2)C1 641593661 UZWRVQHAHMDUBR-LBPRGKRZSA-N 305.444 -0.327 0 50 DBAA Cn1nccc1S(=O)(=O)N[C@H](C(=O)O)C1CCOCC1 776527228 RYMTZYYSJXTJLJ-JTQLQIEISA-N 303.340 -0.422 0 50 DBAA COC[C@H](NC(=O)C[C@@H](CNC(C)=O)CC(C)C)C(N)=O 1361359647 SEONWVHWPJMMIM-RYUDHWBXSA-N 301.387 -0.209 0 50 DBAA Cn1[nH]c(C(=O)NCc2csc(-c3cnccn3)n2)nc1=O 2100480943 WLTIQBNHXAGTHK-UHFFFAOYSA-N 317.334 -0.048 0 50 DBAA CC(=O)O[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5438146 MJOQJPYNENPSSS-NDBYEHHHSA-N 318.278 -0.299 0 50 DBAA CC(C)(C)OC(=O)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 253495340 AAZQVICNZJADTD-MNOVXSKESA-N 320.411 -0.303 0 50 DBAA CCN1CCO[C@@H](CN2CCN(C(=O)c3cnccn3)CC2)C1 368686198 VJGXPEONWBJJEC-CQSZACIVSA-N 319.409 -0.045 0 50 DBAA O=C1N[C@@H](C(=O)NCCCc2nn[nH]n2)Cc2ccccc21 426434558 VCGHZGZUJFSGLP-LLVKDONJSA-N 300.322 -0.397 0 50 DBAA O=C(NCc1cccc(-c2nn[nH]n2)c1)[C@@H]1CCS(=O)(=O)C1 426701635 OZVPQRCTKFOZRV-LLVKDONJSA-N 321.362 -0.082 0 50 DBAA COC[C@H](C)C(=O)N1CCO[C@@H](CN(CC(=O)O)C(C)=O)C1 681943905 PSNNDONSMMEWRW-CMPLNLGQSA-N 316.354 -0.571 0 50 DBAA CO[C@@H]1COC[C@@H]1NC(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1 895330266 PGQQTDKNWFWNTO-XDQVBPFNSA-N 324.381 -0.449 0 50 DBAA CN(C[C@@H](O)CN1CCCC[C@@H]1CNC(=O)CCN)C1CC1 952876557 BABHPHWXDKUHNZ-HUUCEWRRSA-N 312.458 -0.239 0 50 DBAA N[C@H]1CCCCN(CC(=O)NCc2cnc3n2CCC3)C1=O 1875314985 CWOOCJWICLYLLT-LBPRGKRZSA-N 305.382 -0.215 0 50 DBAA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccn(C)n3)[C@H]2SC1 2735298 ILTWKXWHLKKWPC-PRHODGIISA-N 322.346 -0.208 0 50 DBAA COC[C@H](c1ccccn1)N(C)C(=O)CN1C(=O)CNC1=O 91602822 VEOUVKZYEHUPFF-LLVKDONJSA-N 306.322 -0.221 0 50 DBAA CS(=O)(=O)CCN1CCC2(CC1)[C@@H](OCCO)C[C@H]2O 92045793 DFCBILTYOINQIP-NEPJUHHUSA-N 307.412 -0.745 0 50 DBAA C[C@@H]1OCC[C@H]1S(=O)(=O)NCc1cnn2c1CN(C)CC2 952889768 FTTWVLBVFSLEJN-GXFFZTMASA-N 314.411 -0.075 0 50 DBAA CN1CCN(C)CCN(C(=O)NCc2ccc(C(N)=O)o2)CC1 1335482042 KYDRAMKNFCJZPH-UHFFFAOYSA-N 323.397 -0.233 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccoc2)C[C@H]1O 1529141487 HKOIBRTUHWRFFX-WDEREUQCSA-N 302.352 -0.396 0 50 DBAA NC(=O)c1ccnc(N2CC[C@H](N3CCOCC3)[C@@H](O)C2)c1 1565529147 CUSSDYHQKWQDIU-STQMWFEESA-N 306.366 -0.548 0 50 DBAA Cc1sc(C(=O)O)cc1S(=O)(=O)NC[C@H](O)CC(=O)O 1776006281 OFHSUEAPSHKGDQ-ZCFIWIBFSA-N 323.348 -0.131 0 50 DBAA CN1CC[C@@H](CC(=O)NS(=O)(=O)Cc2cccnc2)C1=O 1875270343 HTHOKSKXJXFKGA-NSHDSACASA-N 311.363 -0.104 0 50 DBAA COC(=O)/C=C/C(=O)N1CC[C@@](NC(C)=O)(c2nc(C)no2)C1 1875379211 PHWYCLGKDGTEIP-NNTXTVRGSA-N 322.321 -0.329 0 50 DBAA C=CC(=O)NC[C@@H](C)N(C)C(=O)c1cc2n(n1)C[C@@H](C)NC2=O 1875389655 XBUKXEAUOSJGDV-NXEZZACHSA-N 319.365 -0.222 0 50 DBAA CC(=O)N[C@@H]1[C@H](O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O 19926153 OIXDAEIOQFFRMF-RBTXIFOQSA-N 309.318 -0.317 0 50 DBAA biogenic CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H](N)Cc2ccccc2)C1 237393442 ZUCNHRNKTIGSCF-CHWSQXEVSA-N 311.407 -0.294 0 50 DBAA C[C@H](O)[C@H](NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)O 243496577 NSZKLTCPOZLXRQ-LAEOZQHASA-N 320.301 -0.379 0 50 DBAA CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2cnn(C)c2)N(C)C1 285127028 RLHPSZPROWSOMJ-QWRGUYRKSA-N 302.400 -0.240 0 50 DBAA CC[C@@H](C(N)=O)N1CCC(N2CCS(=O)(=O)CC2)CC1 408150333 VBAIMAHEXXZHBX-LBPRGKRZSA-N 303.428 -0.555 0 50 DBAA Cc1nn(C)c(C)c1S(=O)(=O)NC[C@]1(O)CCCNC1 534588195 ZBAXCXXSWNESKI-LBPRGKRZSA-N 302.400 -0.570 0 50 DBAA CN1CCN([C@H]2COC[C@@H]2NC(=O)C2(C)CCN(C)CC2)CC1 534671750 ORXKOQHXJYLBHL-GJZGRUSLSA-N 324.469 -0.151 0 50 DBAA CCc1ccccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O 585114675 QUEOPRWDTAHBBU-GHMZBOCLSA-N 319.404 -0.315 0 50 DBAA CNC(=O)Cn1cc(NC(=O)CN2CCCN(C)CC2)cn1 1506413790 LEGDQEYGESBWHE-UHFFFAOYSA-N 308.386 -0.795 0 50 DBAA CS(=O)(=O)Cc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)o1 1859785614 UJULMVLCGQXPBU-QMMMGPOBSA-N 314.319 -0.641 0 50 DBAA CCOc1cc(CN(CC)C(=O)[C@@H]2NC[C@@H](O)[C@H]2O)ccc1O 2325868900 PQTJBWFRAKOLDK-BPLDGKMQSA-N 324.377 -0.167 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)C1=NNC(=O)CC1 67713361 FZWNDWIOWNMFTO-ONGXEEELSA-N 309.370 -0.951 0 50 DBAA COc1ccnc(N2C[C@H](CO)[C@H](CN3CCOCC3)C2)n1 91350583 OCUPACLMRBAOSW-CHWSQXEVSA-N 308.382 -0.138 0 50 DBAA O=C(Cn1nc2ccccn2c1=O)N[C@H]1CCN(C2CC2)C1=O 170590915 RUFOOXWSWQPZII-NSHDSACASA-N 315.333 -0.625 0 50 DBAA CN(C)S(=O)(=O)CCCN1CCc2c(c(CO)nn2C)C1 244646847 GQDJEKGULQQLAE-UHFFFAOYSA-N 316.427 -0.448 0 50 DBAA CC(=O)N1CC(C(=O)N2CCN(C)[C@H](c3nc(C)no3)C2)C1 284538591 FWSHWYBOPKZGJJ-LBPRGKRZSA-N 307.354 -0.329 0 50 DBAA CS(=O)(=O)CCN1CC[C@@H](Nc2ncccn2)[C@H](O)C1 299770165 ZUCOWEVQRYCKGI-GHMZBOCLSA-N 300.384 -0.632 0 50 DBAA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1C(=O)NCc1nnn(C)n1 579118070 WGKKFZCXJXNTMS-GRYCIOLGSA-N 324.385 -0.064 0 50 DBAA CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2ncn(C)n2)cn1 818598813 TYNHEFCQOJTGJY-WDEREUQCSA-N 306.326 -0.392 0 50 DBAA CCc1ncnc(N2CC(N3C[C@@H](C(=O)NC)CC3=O)C2)c1F 888099381 WQJXATHCRTUUMG-VIFPVBQESA-N 321.356 -0.039 0 50 DBAA O=S(=O)(C[C@@H]1CCC[C@H](C2CC2)O1)NCCn1ncnn1 1775989217 HKGWQGCZAHUKNC-NWDGAFQWSA-N 315.399 -0.060 0 50 DBAA COCCC[C@@]1(CO)CN(C(=O)Cc2cc[nH]n2)CC[C@H]1O 1857732666 AAHVCKKZVKZYNF-HIFRSBDPSA-N 311.382 -0.049 0 50 DBAA CCc1nnc(CNC(=O)Cn2cc(C)c(=O)[nH]c2=O)s1 220325928 MHTODLXBTWPSRB-UHFFFAOYSA-N 309.351 -0.425 0 50 DBAA CN1C(=O)N(C)[C@@H]2O[C@@H]([C@@H]3O[C@H]4[C@@H](O3)N(C)C(=O)N4C)O[C@@H]21 239433291 XMFICYZJZLFAAI-VNQPEFDQSA-N 314.298 -0.969 0 50 DBAA CS(=O)(=O)N1CCC[C@H]1C(=O)NCCSc1cnn[nH]1 252481193 CIHDCUKTNNEYCK-QMMMGPOBSA-N 319.412 -0.563 0 50 DBAA COC(=O)c1cn(-c2cccn3nnnc23)cc2c(=O)[nH]nc1-2 253414609 XYPKUXRLKQBKJN-UHFFFAOYSA-N 311.261 -0.110 0 50 DBAA Cc1nonc1CC(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12 299797720 OASXCUFEFUQCDY-RYUDHWBXSA-N 304.310 -0.116 0 50 DBAA CCS(=O)(=O)N[C@H](C)C(=O)N1CCNC(=O)[C@@H]1CC(C)C 408523035 ODGWKCDCZGHKGV-MNOVXSKESA-N 319.427 -0.313 0 50 DBAA Cn1cnc(C(=O)N2CCN([C@]3(C(=O)O)CCOC3)CC2)c1 886077879 QJUITRPYLMSHQB-CQSZACIVSA-N 308.338 -0.578 0 50 DBAA COc1ccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1 1875345900 MGPWOQVYEFOLSX-JTQLQIEISA-N 324.289 -0.531 0 50 DBAA CC(C)N1CCN2C(=O)[C@@H](NC(=O)/C=C/CN(C)C)C[C@H]2C1 1875374307 JPOHXNOOKICNFI-BEVHLOIGSA-N 308.426 -0.086 0 50 DBAA COc1cccc(C(=O)NCC(=O)N2CCOC[C@@H]2C(=O)O)c1 262830900 XPYFBRZJAJMOJQ-GFCCVEGCSA-N 322.317 -0.263 0 50 DBAA CN1N=C(C(=O)N2CCN(C)[C@H](c3ncc[nH]3)C2)CCC1=O 328623708 JIDQGYFAYNVXAN-NSHDSACASA-N 304.354 -0.167 0 50 DBAA CO[C@H]1C[C@@H](CN2CCCC2)N(CCNS(C)(=O)=O)C1 332692468 VTCCDTWHAOBBQR-STQMWFEESA-N 305.444 -0.279 0 50 DBAA CN1C[C@@H]2CCC[C@H]1CN(C(=O)NCc1nc(C(N)=O)no1)C2 584886266 MGAZQPMWBFTRDE-UWVGGRQHSA-N 322.369 -0.206 0 50 DBAA CCNC(=O)N1CCC(NC(=O)CN2CCC[C@@H](O)C2)CC1 584889500 DLBJULSLKNIEOF-CYBMUJFWSA-N 312.414 -0.247 0 50 DBAA CN1CCO[C@H](CS(=O)(=O)N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)C1 632460145 UWCWZNJGSXFVQF-FQUUOJAGSA-N 318.439 -0.260 0 50 DBAA CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN1CCNCC1 638369583 DEJKJXRNORZZSG-HNNXBMFYSA-N 316.405 -0.409 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cc(F)c[nH]3)C2)C1 685941923 JJQUJIRFRDXCMP-MRVPVSSYSA-N 308.313 -0.427 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)/C=C(\C)COC)C2)C1 952849238 UJKZVQPRSRTOJZ-INJWIWPUSA-N 309.366 -0.616 0 50 DBAA CC[C@H](C)[C@H](C(=O)NCCS(=O)(=O)N(C)C)n1cnnn1 1615152236 VGDZWYHOHWTCMV-VHSXEESVSA-N 318.403 -0.732 0 50 DBAA O=C1CCCN1CC(=O)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1 1857685085 BXCLYSAJKMTWTL-XHDPSFHLSA-N 309.366 -0.902 0 50 DBAA Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@H]2COC[C@H](CN2C)C1 1875250966 GYWRFFGKNSYWOC-NEPJUHHUSA-N 314.411 -0.022 0 50 DBAA CCn1ncc(S(=O)(=O)N2C[C@H]3CC[C@H]2CN3C(C)=O)n1 1875323791 UKTBHYAUISOONX-MNOVXSKESA-N 313.383 -0.318 0 50 DBAA C/C=C/Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C 12343366 JTAPNFLDJWVJER-ONEGZZNKSA-N 305.338 -0.164 0 50 DBAA CCc1cc(CN(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)on1 244712701 KUXAGXBNCOHGTC-VXGBXAGGSA-N 304.368 -0.811 0 50 DBAA C[C@H]1CN(S(=O)(=O)CCn2ccnc2)CCN1CCO 641437065 BALOLIKZGIKAOX-LBPRGKRZSA-N 302.400 -0.789 0 50 DBAA CCS(=O)(=O)NCCN1C[C@H](n2ccnn2)[C@H](N(C)C)C1 886071912 HLVUEWRCPOLYKN-NEPJUHHUSA-N 316.431 -0.996 0 50 DBAA O=C(Cn1ccc(O)nc1=O)N[C@H]1CCOC[C@@H]1OCC1CC1 1565527787 SVFOHZPMQVOKOC-RYUDHWBXSA-N 323.349 -0.351 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(c2nc(CO)cs2)C[C@@H]1O 1704280231 XBVXPMPNFMGGRB-WPRPVWTQSA-N 321.424 -0.676 0 50 DBAA CCOCCS(=O)(=O)N[C@@H]1CC(=O)N(c2cnn(C)c2)C1 2325782598 LLWMHIQXZZIKGC-SNVBAGLBSA-N 316.383 -0.519 0 50 DBAA C[C@H](C(=O)N1CCN(c2cc(O)nc(N)n2)CC1)n1cncn1 426677918 YFDVDKKXUROZQV-SECBINFHSA-N 318.341 -0.734 0 50 DBAA CC1(C)SC[C@@H](C(=O)NCCN2CCNCC2)NC1=O 827776347 IQRFYMNIRWICDI-JTQLQIEISA-N 300.428 -0.982 0 50 DBAA CCCC(=O)N[C@H]1CCCCN(Cc2nn(C)c(=O)n2C)C1=O 952850693 OBEBUKOLDKNHBO-NSHDSACASA-N 323.397 -0.084 0 50 DBAA N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1NC(=O)c1ccc(Cn2cnnn2)cc1 1565528601 YIEHOMDXTHWGQA-CRWXNKLISA-N 314.349 -0.434 0 50 DBAA Cc1nc(N2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)c2[nH]ccc2n1 1857688037 QGUFAZYDJYVWIH-NSHDSACASA-N 314.349 -0.244 0 50 DBAA O=C(N[C@H]1CC[C@H](C(=O)N2CCOCC2)C[C@@H]1O)c1cn[nH]c1 1857693170 LCBQQCSMZCKCEA-DRZSPHRISA-N 322.365 -0.472 0 50 DBAA COc1ccc2nc(Cn3cc(CCNC(N)=O)nn3)[nH]c2n1 1875337454 UWQVJJXTMAMONH-UHFFFAOYSA-N 316.325 -0.183 0 50 DBAA CN1CCN(C(=O)NC2CC(CS(C)(=O)=O)C2)[C@H]2C[C@@H]21 2325828805 RKOAOYJDYJBTAO-QQFIATSDSA-N 301.412 -0.093 0 50 DBAA NC(=O)c1noc(CN2CCC[C@]23CCCN(CCO)C3=O)n1 2356135300 XULYIHKEOSDPSK-AWEZNQCLSA-N 323.353 -0.882 0 50 DBAA O=C(NCCN1CCOCC1)c1nc2ccccc2c(=O)[nH]1 16650541 BEQLPZXMYLJHSW-UHFFFAOYSA-N 302.334 -0.015 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCn1nc(C)c(C)c1C 67688671 IRQNGVAWFAXYIE-OLZOCXBDSA-N 307.398 -0.127 0 50 DBAA NS(=O)(=O)CCCC(=O)N1CCO[C@H](C(F)(F)F)C1 71746350 HCDPTECIZNFOSB-ZETCQYMHSA-N 304.290 -0.155 0 50 DBAA Cn1nc2n(c1=O)C[C@@H](C(=O)N1C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C1)CC2 71746960 GUTSTTWKSPOZAC-YYHQMBLXSA-N 318.377 -0.220 0 50 DBAA O=C1NC(=O)[C@H](CCC(=O)N2CCN(c3cccnc3)CC2)N1 91594286 MOCDMUMSDFCTSR-LBPRGKRZSA-N 317.349 -0.282 0 50 DBAA C[C@H](N)C(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 164509801 NQPMKGFSVZMICO-JTQLQIEISA-N 312.395 -0.670 0 50 DBAA COCCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)c2cnc[nH]2)C1 219512882 IBNWRRHUEBSXCO-AOOOYVTPSA-N 320.353 -0.184 0 50 DBAA CN1N=C(C(=O)N2C[C@@H](C(N)=O)[C@H](C(F)(F)F)C2)CCC1=O 299741846 HFOVRKCKECLLSN-RNFRBKRXSA-N 320.271 -0.283 0 50 DBAA COCC(=O)N1CC[C@@H](Nc2ncc(F)c(OC)n2)[C@H](O)C1 299786147 RKRHUQKNIQCWMN-NXEZZACHSA-N 314.317 -0.356 0 50 DBAA Cn1c(N2CCC[C@](F)(CO)C2)nc2c1c(O)nc(=O)n2C 376175477 WTVOZYQDLSADNI-CYBMUJFWSA-N 311.317 -0.327 0 50 DBAA COC[C@H]1CN(C(=O)NCc2nc(N(C)C)n[nH]2)C[C@H](C)O1 637787908 RKGGDVPBVPZDLX-VHSXEESVSA-N 312.374 -0.184 0 50 DBAA CN(C)C(=O)C[C@@]1(O)CCCN(Cc2nc(N(C)C)no2)C1 643812183 ILLKWSKMRKFNMG-AWEZNQCLSA-N 311.386 -0.059 0 50 DBAA Cc1cnn(CCNC(=O)[C@@H]2Cn3c(C)nnc3CN2C)c1 644357003 PRKKHCSRJIBQAO-LBPRGKRZSA-N 303.370 -0.278 0 50 DBAA NC(=O)c1cnc(C(=O)NC[C@@H](O)CN2CCCCCC2)cn1 1772704252 DHXPFJSLDKHFEP-LLVKDONJSA-N 321.381 -0.458 0 50 DBAA COC(=O)c1cc(NS(=O)(=O)N2CCOCC2)nn1C 2325818960 IVNDDLHXTDRAJC-UHFFFAOYSA-N 304.328 -0.804 0 50 DBAA COc1cc(C(=O)NCC[C@@H]2CN(C)CCO2)nc(OC)n1 67973631 LYVJKRHUONDYOF-SNVBAGLBSA-N 310.354 -0.056 0 50 DBAA C[C@H](CNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)CC(=O)O 157930413 OBNFFSGGUPJPAC-UWVGGRQHSA-N 306.384 -0.115 0 50 DBAA C[C@@H]1C(=O)NCCN1C(=O)N[C@H]1CCCN(c2ccnn2C)C1 278560283 ATQOWILGYCABHI-NEPJUHHUSA-N 320.397 -0.081 0 50 DBAA Cn1c(CO)nnc1C1CCN(CCn2cc[nH]c2=O)CC1 299764703 COXJVXWTZAYZMK-UHFFFAOYSA-N 306.370 -0.323 0 50 DBAA O=C(CN1CCC[C@@H](O)C1)NCc1cccc(-c2nnn[nH]2)c1 299799943 XWLRGSMZIYQJJT-CYBMUJFWSA-N 316.365 -0.060 0 50 DBAA CC(C)Cc1cc(C(=O)N2C[C@H](N(C)CC(=O)O)[C@H](O)C2)n[nH]1 328602901 DBHUNRDGAVXNCQ-QWHCGFSZSA-N 324.381 -0.190 0 50 DBAA Cc1c[nH]ccc1=NCCNC(=O)[C@@H]1NCCc2nc[nH]c21 827785162 GZMHKPZFCIPLDZ-CQSZACIVSA-N 300.366 -0.050 0 50 DBAA CCn1ccnc(N2CC(N3C[C@H](C(=O)NC)CC3=O)C2)c1=O 888099377 WMUURQMOBGNDJD-SNVBAGLBSA-N 319.365 -0.954 0 50 DBAA CCc1cc(C(=O)N[C@H]2CCN(CC(=O)N(C)C)C[C@@H]2O)no1 1090731768 WCOSLIFOGHUVCX-AAEUAGOBSA-N 324.381 -0.510 0 50 DBAA O=C(CCn1cnnn1)N[C@H]1COCC[C@@H]1Oc1ccccn1 1565527844 NXXDWUGSTCBCKO-RYUDHWBXSA-N 318.337 -0.189 0 50 DBAA C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C[C@H](C)O1 537233 TZQCCBWIDXVJHM-IUCAKERBSA-N 307.354 -0.416 0 50 DBAA biogenic O=C1CCCN1CC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1 299770367 SHGQQGLFXQWFMR-NWDGAFQWSA-N 305.338 -0.427 0 50 DBAA CC[C@@H](NC(=O)c1cc(-n2cnnn2)n[nH]1)c1ncnn1CC 1857678348 WFUAFUQBUPPZEY-MRVPVSSYSA-N 316.329 -0.122 0 50 DBAA CCc1nccn1CCC(=O)N1CCN2CCNC(=O)[C@H]2C1 65398908 WHCVGHZJSWTHPG-GFCCVEGCSA-N 305.382 -0.522 0 50 DBAA NCCn1cc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)nn1 77337588 UYSPEWUROGIKQJ-GFCCVEGCSA-N 308.386 -0.826 0 50 DBAA CCCC[C@H]1C(=O)N(C)CCN1C(=O)c1cn(CCN)nn1 77519570 SZDRVOWJQLDZPF-LBPRGKRZSA-N 308.386 -0.290 0 50 DBAA Cc1nc(C(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)cs1 96139236 UBKFRLBOUOJIFI-VIFPVBQESA-N 319.408 -0.158 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N(C)[C@H]2CCNC2)c(C)o1 179095286 OCYJQRSJGBGSMC-VIFPVBQESA-N 301.368 -0.070 0 50 DBAA O=C(NCCN1CCN(c2ncccn2)CC1)c1cnc[nH]1 219375145 KGXJMZDNYFPXCI-UHFFFAOYSA-N 301.354 -0.248 0 50 DBAA Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCOC[C@H]1OCCO 220345682 RCQAEOQTHVPJHL-GHMZBOCLSA-N 320.367 -0.264 0 50 DBAA Cc1cnccc1NCCNC(=O)CCn1ccc(=O)[nH]c1=O 221423179 VJLMDJVFXFVFJW-UHFFFAOYSA-N 317.349 -0.142 0 50 DBAA CC(=O)N1CCN([C@@H]2CN(CCS(C)(=O)=O)C[C@@H]2C)CC1 229828670 ADALNMAITKYTPN-GXTWGEPZSA-N 317.455 -0.485 0 50 DBAA CNC(=O)C[C@@]1(O)CCCN(c2nc(OC)cc(OC)n2)C1 643721330 XOMMDGXSHMWFTF-AWEZNQCLSA-N 310.354 -0.039 0 50 DBAA CNC(=O)[C@H]1CN(C(=O)c2ccc(OCC(=O)O)cc2)CCO1 659759310 DLPOGGGBTUUYPL-GFCCVEGCSA-N 322.317 -0.263 0 50 DBAA CCCCS(=O)(=O)N1C[C@H](O)[C@@H](N2CCN(C)CC2)C1 822880425 NFBYCGSLJZEWIO-STQMWFEESA-N 305.444 -0.591 0 50 DBAA NC(=O)c1csc(S(=O)(=O)NCCN2CCNCC2)c1 826849017 YQGJAPKWSGPCEL-UHFFFAOYSA-N 318.424 -0.970 0 50 DBAA Cn1c(=O)ccn(CC(=O)N2CCOC[C@@]2(C)C2CC2)c1=O 890581684 NSPXTLZFCJZUJD-HNNXBMFYSA-N 307.350 -0.426 0 50 DBAA O[C@H]1[C@H]2c3cc4c(cc3[C@]3(O)CN5CCC[C@]25[C@H]3[C@H]1O)OCO4 1772820148 HZSAQOVOGNCGNL-VCCANDMLSA-N 317.341 -0.100 0 50 DBAA CC1(C)CN(C(=O)[C@]23CNC[C@H]2CCOC3)CCS1(=O)=O 1775961390 XMFMEONJKGTEOO-RISCZKNCSA-N 316.423 -0.352 0 50 DBAA CCN1C(=O)C[C@H](N2CCN(CC(=O)NC(C)C)CC2)C1=O 22972243 PQJPHELBDBOEIA-LBPRGKRZSA-N 310.398 -0.724 0 50 DBAA Cc1nc2c(c(=O)n1C)CCN(C(=O)c1c[nH]c(=O)cn1)CC2 65404419 QSFQLOHSOUXBEA-UHFFFAOYSA-N 315.333 -0.587 0 50 DBAA Cc1nn(C)c2ncnc(N3C[C@H](O)[C@@H](N4CCOCC4)C3)c12 72429560 SRHHLBOVEJORBN-RYUDHWBXSA-N 318.381 -0.447 0 50 DBAA Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1[C@@H](C)C(=O)O 170624202 LRTMRWKYRFCJMX-ZETCQYMHSA-N 305.294 -0.360 0 50 DBAA CCc1nccn1CCC(=O)N1CC[C@H](CS(N)(=O)=O)C1 299777074 NVVMITDHXWTGIA-NSHDSACASA-N 314.411 -0.027 0 50 DBAA CCC[C@H]1C(=O)NCCN1C[C@H](O)CC1(O)CCOCC1 630046683 XBIHKJBKEUBOFW-OLZOCXBDSA-N 300.399 -0.121 0 50 DBAA O=C(Cn1cccn1)N[C@H]1CCN(C(=O)CCc2ncc[nH]2)C1 937679075 MIILDCJGYDUYGQ-LBPRGKRZSA-N 316.365 -0.044 0 50 DBAA Cc1cc(N)n(CC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3C)n1 1857736184 YYTKUGULKCTIKR-MNOVXSKESA-N 307.354 -0.911 0 50 DBAA C[C@@H]1CCSCCN1C(=O)C(=O)N1CCO[C@@H](CCN)C1 1875317747 CHUNHGXCZOTBDG-NEPJUHHUSA-N 315.439 -0.083 0 50 DBAA CN(C)CCN(CC(=O)O)C(=O)c1cnc2ncnc(O)c2c1 1875347942 ZDAGTYBBOCWPSM-UHFFFAOYSA-N 319.321 -0.181 0 50 DBAA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cnn(C)c3)[C@@H]2SC1 2782848 MNLBPGZCZKMAFX-PELKAZGASA-N 322.346 -0.208 0 50 DBAA Cc1ccc(CN2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)cc1 14744277 GIZXFQWKPFDIJB-ZIAGYGMSSA-N 303.362 -0.501 0 50 DBAA CCn1nccc1CCn1cnc2c1c(=O)n(C)c(=O)n2C 189451915 PLVIFJUCFCGEQE-UHFFFAOYSA-N 302.338 -0.107 0 50 DBAA O=C1NC[C@]2(CCCN(C(=O)c3nc4ncccn4n3)C2)O1 215376878 DGBPBFBFAJTCHH-ZDUSSCGKSA-N 302.294 -0.161 0 50 DBAA Cn1c(CO)nnc1[C@H]1CCCN(CC(=O)N2CCOCC2)C1 252483485 FCLMQMIFJAOJDK-LBPRGKRZSA-N 323.397 -0.654 0 50 DBAA O=C(NCC(=O)N1CCOCC1)N[C@H](CO)c1ccccc1 271915835 RFKUBTACTQJYTG-CYBMUJFWSA-N 307.350 -0.122 0 50 DBAA Cn1ccnc(NC[C@@H]2CN(Cc3cc[nH]n3)CCO2)c1=O 328623928 CDXDRSVXLORVJB-GFCCVEGCSA-N 304.354 -0.184 0 50 DBAA NS(=O)(=O)[C@@H]1CCN(C(=O)Cc2c[nH]c3ncccc23)C1 331721003 KMERLBAHRSBIKP-SNVBAGLBSA-N 308.363 -0.005 0 50 DBAA C[C@@H](C1CC1)N(C)S(=O)(=O)NCc1nc(N(C)C)n[nH]1 874435587 YSGBXMJWUHGRGT-QMMMGPOBSA-N 302.404 -0.065 0 50 DBAA CSCCC(=O)N1C[C@@H]2CN(CCO)C[C@]2(C(=O)O)C1 1565515554 XAILBJAGYOKFLL-GWCFXTLKSA-N 302.396 -0.423 0 50 DBAA Cn1c(C(=O)NCc2[nH]nc3ncccc23)cc(=O)n(C)c1=O 1772816565 UYAAWHMWXRCMOF-UHFFFAOYSA-N 314.305 -0.715 0 50 DBAA CN(C)C/C=C/C(=O)NC[C@@]1(CO)COCC2(CCC2)N1C 1875377083 RWFHOEVNFDQMLD-MQDFFIGUSA-N 311.426 -0.164 0 50 DBAA Cc1cc2ncnc(N3CCn4c(CCO)nnc4C3)n2n1 2332239284 CUVCZSUPOCKGAO-UHFFFAOYSA-N 300.326 -0.421 0 50 DBAA Cn1c(=O)c2cc(S(=O)(=O)NC3CC3)ccc2n(C)c1=O 1069454 ZYHBAVPJYZASEO-UHFFFAOYSA-N 309.347 -0.322 0 50 DBAA CN(CC(=O)N1C[C@H](CO)C[C@H](CN2CCCC2)C1)C(N)=O 91435296 ZZWHDPWUQCVYPY-CHWSQXEVSA-N 312.414 -0.450 0 50 DBAA C[C@H]1CN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)C[C@H](C)N1 153901678 YKTGXMXLHWPOCP-PZIAFJOJSA-N 306.366 -0.694 0 50 DBAA NCCCOc1ccc(F)cc1C(=O)NCCn1cnnn1 299790821 WUQPFTCGWZEKJE-UHFFFAOYSA-N 308.317 -0.030 0 50 DBAA CCn1cc(O[C@@H]2CN(CCN3CCNC3=O)C[C@H]2O)cn1 625615883 VYLGPNPMHAUVDI-CHWSQXEVSA-N 309.370 -0.648 0 50 DBAA Cc1nc2sccn2c1-c1nc(CC(N)=O)nn1CCO 828778552 XWNZYLAGYUTAQN-UHFFFAOYSA-N 306.351 -0.017 0 50 DBAA N=c1nn[nH]n1CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 952975350 XVIAIYBBRLZFSS-GFCCVEGCSA-N 301.354 -0.524 0 50 DBAA O=S(=O)(C[C@H]1CCC[C@@H](C2CC2)O1)NCCn1ncnn1 1775989216 HKGWQGCZAHUKNC-NEPJUHHUSA-N 315.399 -0.060 0 50 DBAA Cc1nc(S(=O)(=O)CC(=O)N2C[C@H](C)O[C@H](C)C2)n[nH]1 1875255198 HFQYAJTUASPGJB-OCAPTIKFSA-N 302.356 -0.477 0 50 DBAA Nc1nnc(CCNC(=O)c2ccc3c(c2)no[n+]3[O-])s1 67472748 VNSHSLUDHPKPGG-UHFFFAOYSA-N 306.307 -0.133 0 50 DBAA COc1ccc(CC(=O)N2C[C@H](N(C)CC(=O)O)[C@H](O)C2)cc1 328602290 AWMYWRTUWCTCQB-UONOGXRCSA-N 322.361 -0.174 0 50 DBAA CC[C@H]1CN(C(=O)N[C@H]2[C@@H]3CNC[C@@H]32)C[C@@H](C)S1(=O)=O 333774960 CQPRHRLSSCYEKV-LVEVGFFFSA-N 301.412 -0.189 0 50 DBAA Cc1nc(O)c2c(n1)CCN(C(=O)C[C@H]1NC(=O)NC1=O)CC2 426415301 IEGCTPDZZMPYSA-SNVBAGLBSA-N 319.321 -0.984 0 50 DBAA Cc1nn(CC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)c(=O)o1 640760577 IJACQSKLCQQAOY-CHWSQXEVSA-N 319.317 -0.205 0 50 DBAA O=C(NCCN1CCNC1=O)[C@H]1NCCOc2ccccc21 1615547107 NXEHZMPLPSZKSM-ZDUSSCGKSA-N 304.350 -0.149 0 50 DBAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2ccccn2)C[C@@H]1O 1615703656 ACTWPBCXMWKWTG-PWSUYJOCSA-N 313.379 -0.594 0 50 DBAA O=C1C[C@H]2CN(C(=O)c3cc(N4CCOCC4)no3)C[C@H]2N1 1857674831 ZNFNSIDNUYQKBL-VHSXEESVSA-N 306.322 -0.528 0 50 DBAA Cc1nc(O)c2c(n1)CCN(C(=O)[C@@H]1CN(C)CC[C@H]1O)CC2 2356137010 OGVKQOJASIPVLU-TZMCWYRMSA-N 320.393 -0.270 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NCc2ncc3c(n2)CCC3)C1 92107596 XAWIJDGJVVQCOL-LBPRGKRZSA-N 317.393 -0.221 0 50 DBAA Cc1cc(C[C@@H]2COC[C@@H]2NC(=O)CNC(=O)N(C)C)on1 95360175 HRELFPBHINFYCR-PWSUYJOCSA-N 310.354 -0.072 0 50 DBAA O=C1CCCN1C[C@H](O)CN1CCCN(C(=O)C2CC2)CC1 121502513 PBKZTYYCZCCJCH-CQSZACIVSA-N 309.410 -0.086 0 50 DBAA CSCC[C@H](O)C(=O)NCCNc1nc(C)cc(=O)[nH]1 222778083 BFVDRXVHLSJEQN-VIFPVBQESA-N 300.384 -0.280 0 50 DBAA CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)Cn1nnnc1N 223482876 YKAACRVAVAHGFG-MNOVXSKESA-N 310.358 -0.488 0 50 DBAA C[C@H](NC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1)C(=O)O 262402960 BEYAJLFTSFPTEP-XRNSZHNASA-N 308.338 -0.081 0 50 DBAA CN(C)S(=O)(=O)CC(=O)N1CCC[C@@H](c2nc(O)n[nH]2)C1 408073913 YDUAVBNVUKVKIA-MRVPVSSYSA-N 317.371 -0.892 0 50 DBAA Nc1nc(=NCCCN2CCOCC2)cc([C@@H]2CCOC2)[nH]1 426358661 SQFGWJMFGNOEFQ-GFCCVEGCSA-N 307.398 0.119 0 50 DBAA CN1CC(N2C[C@@H](C(=O)N3CCOCC34CCC4)CC2=O)C1 952888210 NFXVEEPDXKTOPH-LBPRGKRZSA-N 307.394 -0.070 0 50 DBAA CO[C@@H]1CCNC[C@@H]1NC(=O)c1cnc2ccccn2c1=O 1506341176 YYBSXPXWVSWAEP-NWDGAFQWSA-N 302.334 -0.199 0 50 DBAA Cc1nc2ncnn2c(C)c1CCC(=O)N[C@H]1CCOC[C@@H]1O 1565506191 JCAWDQVMOWOTHS-STQMWFEESA-N 319.365 -0.060 0 50 DBAA Nc1ncc2c(n1)[C@@]1(CCCN(C(=O)Cn3cnnn3)C1)CC2 1704301010 FZOSSGMAQWLJRH-AWEZNQCLSA-N 314.353 -0.448 0 50 DBAA COCCn1nnc([C@H]2CN(c3nccc(OC)n3)CCO2)n1 1857734075 COBQVPJIPLSKNC-SNVBAGLBSA-N 321.341 -0.304 0 50 DBAA CC(C)[C@]1(O)CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1 1875275941 SDZDGOGJHWRQFV-HNNXBMFYSA-N 321.381 -0.432 0 50 DBAA CN(C(=O)N[C@H]1CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1 4110801 RTFONLDTXSYBBT-ONGXEEELSA-N 324.424 -0.608 0 50 DBAA Cc1ccc(F)c(CN[C@H]2C[C@H]3C(=O)N[C@H](CO)C(=O)N3C2)c1 14539831 XCFRJFTUJARDTA-YUTCNCBUSA-N 321.352 -0.316 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)N(C)CC(=O)O)ccc1OC 16624961 HELSPBASORMWIU-UHFFFAOYSA-N 316.335 -0.240 0 50 DBAA Cn1nc(C(=O)N2CCC(O)(CO)CC2)c2ccccc2c1=O 67946766 NDVWMDRNORDARC-UHFFFAOYSA-N 317.345 -0.107 0 50 DBAA COCCN1CCC[C@@]2(CCN(c3cc(=O)[nH]c(N)n3)C2)C1=O 95358378 RWTFXLDBUUZGGP-HNNXBMFYSA-N 321.381 -0.183 0 50 DBAA Cn1c(C(=O)NCc2cn3c(n2)SCC3)cc(=O)n(C)c1=O 95529739 GLAIZEKLNHSDBV-UHFFFAOYSA-N 321.362 -0.684 0 50 DBAA CCc1c(C)nn(CCNC(=O)C[C@H]2NC(=O)NC2=O)c1C 216373447 PIOLGEKIUHLNNR-LLVKDONJSA-N 307.354 -0.223 0 50 DBAA Cc1nn(C)c(C)c1[C@H](C)NC(=O)c1cn(C)c(=O)[nH]c1=O 223321264 ZKCFLZAQCABYLQ-ZETCQYMHSA-N 305.338 -0.085 0 50 DBAA CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)c2c(C)nn(C)c2C)C1 408025412 BKNMMXBHRLFRRS-UWVGGRQHSA-N 316.383 -0.700 0 50 DBAA COC(=O)C[C@@H](O)CNC(=O)Nc1ccc(F)c(C(N)=O)c1 599715669 JMIRXFXHSGLPJX-MRVPVSSYSA-N 313.285 -0.030 0 50 DBAA CN1CCCN(CC(=O)NCc2cnc3cnccn23)CC1 823778326 ATSBPLQQIXVOBO-UHFFFAOYSA-N 302.382 -0.017 0 50 DBAA N[C@@H]1CN(C(=O)CCn2cc(Cl)cn2)C[C@@H]1n1ccnn1 952887543 RFXVWNWSWRIYNE-MNOVXSKESA-N 309.761 -0.071 0 50 DBAA CN1CCC2(CC1)CN(C(=O)CCS(C)(=O)=O)CCO2 1647249429 WRZSGQPJKTWVNV-UHFFFAOYSA-N 304.412 -0.256 0 50 DBAA CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ncccc1OCCN)C2 1875243907 DBYHQDXJUTZLKY-STQMWFEESA-N 320.393 -0.178 0 50 DBAA NC(=O)CN1CCN(C(=O)c2ccc3c(c2)COCC3)CC1=O 1875283698 ASEIJBCTWZOHDE-UHFFFAOYSA-N 317.345 -0.471 0 50 DBAA O=C(NCCc1nc(-c2cccnc2)n[nH]1)[C@@H]1CNCCO1 72137348 ARCBIVSVWPVQCT-NSHDSACASA-N 302.338 -0.486 0 50 DBAA Cn1ccnc1CN1CCN(c2ncccn2)C[C@H]1C(=O)O 106955035 ZCCCTSWKJFXPBN-NSHDSACASA-N 302.338 -0.015 0 50 DBAA Cn1cc([C@H](NS(=O)(=O)C[C@H]2CCCO2)C(=O)O)cn1 130818171 BYLMUHGWWYUWRU-ZJUUUORDSA-N 303.340 -0.356 0 50 DBAA O=C([C@@H]1C[C@H](O)CN1)N1CCN(CCOc2ccccc2)CC1 238098972 ZEQWSQRUMWHHBR-HOCLYGCPSA-N 319.405 -0.068 0 50 DBAA CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1n[nH]c2c1CCC2 244787748 QCZNUFHXEQIKID-ZDUSSCGKSA-N 316.365 -0.015 0 50 DBAA Cc1cc(C)n(CC(=O)N2CCN(Cc3nc[nH]n3)CC2)n1 652904505 QKOAGZXXZWTQBZ-UHFFFAOYSA-N 303.370 -0.038 0 50 DBAA O=C(Cn1cnnc1)N[C@H]1CCN(Cc2cscn2)C[C@@H]1O 1615720304 XPGLOUBGLAXCGN-RYUDHWBXSA-N 322.394 -0.514 0 50 DBAA CC(=O)N[C@H]1[C@@H](O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O 3993448 OIXDAEIOQFFRMF-LWGJEFJTSA-N 309.318 -0.317 0 50 DBAA in-vitro CNC(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)c1cccc(OC)c1 67742471 SKEWSEKUYNLXSU-SKDRFNHKSA-N 313.379 -0.469 0 50 DBAA CS(=O)(=O)c1cnc(NCCO)nc1[C@H]1CCCNC1 72432806 SXHCGEGVIPKKBO-VIFPVBQESA-N 300.384 -0.249 0 50 DBAA N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCC[C@@H](N2CCNCC2=O)C1 249119843 GTOQBWDDRPXQTA-PLPKTUSISA-N 320.437 -0.217 0 50 DBAA CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@@H]3O[C@]34C(=O)O[C@@H]2[C@]41C 254047882 RYEFFICCPKWYML-AIPDHWFESA-N 310.302 -0.867 0 50 DBAA biogenic,in-vitro O=S(=O)(CC[C@@H]1CCOC1)N[C@@H]1CCc2ncnn2C1 328745516 KXRYYUGCAWWECU-WDEREUQCSA-N 300.384 -0.061 0 50 DBAA O=C(CN1CCCC[C@H](O)C1=O)NCCC1(O)CCOCC1 644477680 WSEVDVQXKDWXIB-LBPRGKRZSA-N 314.382 -0.592 0 50 DBAA CN1C[C@H]2CN(Cc3cnc(N(C)CC(=O)O)nc3)C[C@H]2C1 823741962 GOWLGJCTJXJCQY-BETUJISGSA-N 305.382 -0.009 0 50 DBAA COCCNC(=O)N1C[C@@H](CC(=O)O)[C@@H](c2cn(C)nn2)C1 1565525843 HIMVFBUKAGLYQL-ZJUUUORDSA-N 311.342 -0.339 0 50 DBAA O=C(c1cc(N2CCOCC2)no1)N1C[C@H]2[C@H](C1)C2(CO)CO 1772707977 SREVHOAMRYJXQP-QWRGUYRKSA-N 323.349 -0.816 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1S(=O)(=O)c1sccc1C 67714260 MIXUMVPQDHSFDH-IUCAKERBSA-N 303.409 -0.107 0 50 DBAA CO[C@H]1CC(=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O 95611873 KDFQTPWOAMJVSY-LYCNJRBKSA-N 320.338 -0.796 0 50 DBAA biogenic CS(=O)(=O)N[C@H]1CCN(C(=O)[C@H](CN)c2ccccc2)C1 237398631 WJUGQAPLRPGIED-QWHCGFSZSA-N 311.407 -0.121 0 50 DBAA O=C(N[C@@H]1CCN(CCOCCO)C[C@H]1O)c1ccccc1 244874591 XDUURUZDHORUBU-HUUCEWRRSA-N 308.378 -0.140 0 50 DBAA CCO[C@H]1O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1cnc2c(N)ncnc21 245255265 GSAINKDJWMWPIU-OYIYGLERSA-N 323.309 -0.598 0 50 DBAA biogenic,in-vitro COCCNC(=O)Cn1cc(C(=O)OC)c2n[nH]c(=O)c-2c1 253413417 USZVTIQMPNSSMR-UHFFFAOYSA-N 308.294 -0.775 0 50 DBAA Cn1nccc1CN1CCN(Cc2ccnn2C)CC(O)C1 253417996 ROPDNMZUHFXXJD-UHFFFAOYSA-N 304.398 -0.168 0 50 DBAA COc1ccc(CCNC(=O)CN2C[C@H](O)C[C@H]2C(=O)O)cc1 322344737 DDONZNXPAWLAAZ-OCCSQVGLSA-N 322.361 -0.126 0 50 DBAA CC(C)[C@@H](NC(=O)CSc1nnnn1C)c1ncnn1C 534590958 LFHZCTHHSQBVKM-SECBINFHSA-N 310.387 -0.056 0 50 DBAA C[C@@H]1C(=O)N(CCN(C)C)CN1C(=O)[C@]1(C)CCC(=O)NC1 606445513 KHTDZLTULMAFSY-IAQYHMDHSA-N 310.398 -0.519 0 50 DBAA COCC1(O)CCN(C(=O)CN2CCCC[C@@H](O)C2=O)CC1 644410708 LXLAEJZZXLULDH-GFCCVEGCSA-N 314.382 -0.640 0 50 DBAA Cc1cnc2nc(C(=O)N[C@H]3C[C@H](CS(C)(=O)=O)C3)nn2c1 2325849339 MNQCWFYFQMYRGK-MGCOHNPYSA-N 323.378 -0.014 0 50 DBAA O=C(O)[C@H]1CN(C(=O)CN2CCOc3ccccc3C2)CCN1 71638813 ZHCAVEGJOLMRIU-CYBMUJFWSA-N 319.361 -0.234 0 50 DBAA COc1cc(OC)nc(N2CCN(CCn3cncn3)CC2)n1 96133041 VAUBZXXZPJOTHV-UHFFFAOYSA-N 319.369 -0.093 0 50 DBAA CNC[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(C)(=O)=O)C1 178996313 HQZGCEHQOKIHAE-RYUDHWBXSA-N 303.428 -0.132 0 50 DBAA C[C@H]1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)[C@H]1C(=O)O 226859805 YCHJIWOGDIAUDX-GXSJLCMTSA-N 318.395 -0.020 0 50 DBAA O=C(CN1CCC[C@H]1Cn1cncn1)N[C@H]1CCCCNC1=O 247875856 NVSNBIJDJFUVIP-STQMWFEESA-N 320.397 -0.473 0 50 DBAA COc1cncc(N2CCN(C[C@H](O)Cn3cccn3)CC2)n1 369352794 GGWCOUWAEWUNOS-ZDUSSCGKSA-N 318.381 -0.135 0 50 DBAA Cc1cc2[nH]c(CN3CCC([C@H](O)CO)CC3)cc(=O)n2n1 1772702067 PILOUXKLQSJGLX-CYBMUJFWSA-N 306.366 -0.104 0 50 DBAA COC(=O)/C=C/CNC(=O)[C@@H]1C[C@@H](O)CN1c1ccncn1 1875272967 NCXTXIJIRGAMBU-NTYHVHHESA-N 306.322 -0.738 0 50 DBAA Cn1ccn2c(CCNc3cnc(C(=O)O)cn3)nnc2c1=O 1875330216 SHZDYUISTBZQTO-UHFFFAOYSA-N 315.293 -0.429 0 50 DBAA COC(=O)c1cc(NS(=O)(=O)c2cnnn2C)nn1C 2325758836 YPNGMXZSKICJND-UHFFFAOYSA-N 300.300 -0.864 0 50 DBAA CCOc1ncccc1CNC(=O)c1cc(=O)n(C)c(=O)n1C 95526817 RBUOROQXRDQNEP-UHFFFAOYSA-N 318.333 -0.192 0 50 DBAA COCCOCCOCCCNC(=O)[C@@H]1CN(C)CCO1 170597539 RSUZTVASUINATE-ZDUSSCGKSA-N 304.387 -0.497 0 50 DBAA O=C(Cc1ccoc1)N1CCN(C(=O)Cn2cnnn2)CC1 184941296 QNCDZUMMQZRYRO-UHFFFAOYSA-N 304.310 -0.820 0 50 DBAA CC1(C)NC(=O)N(CCn2ccnc2S(C)(=O)=O)C1=O 266850441 REUMOHOFSNRHHQ-UHFFFAOYSA-N 300.340 -0.383 0 50 DBAA Cc1nc2nc(CN3CCN4C(=O)OC[C@H]4C3)cc(O)n2n1 670441792 COVUFNKBEVZHKR-SNVBAGLBSA-N 304.310 -0.225 0 50 DBAA CN(C)C[C@H]1[C@@H]2CN(C(=O)CN3C(=O)NC(=O)C3(C)C)C[C@H]12 823701090 NHCBIXFXSXPQPL-RTCCRHLQSA-N 308.382 -0.417 0 50 DBAA COc1ccc(-n2cc(C(=O)N[C@H]3CCNC3=O)nn2)cc1 824641534 KCTOAAIYWSVZGA-NSHDSACASA-N 301.306 -0.106 0 50 DBAA Cc1ccccc1[C@@H]1[C@@H](C(=O)N(C)CC(N)=O)OCC(=O)N1C 1529169337 WGNKVFQYOOVPLN-CABCVRRESA-N 319.361 -0.163 0 50 DBAA N=c1[nH]c2cc(C(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)ccc2s1 1940196428 LEGIPRDUIQCEBA-CNVPUSNMSA-N 321.358 -0.034 0 50 DBAA O=C1NC[C@]2(CCCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)O1 72144976 WPICHYKFLQCIGN-CQSZACIVSA-N 322.321 -0.972 0 50 DBAA Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(CC(=O)O)C1 72418156 RGPZZUCNPXHCRU-LBPRGKRZSA-N 323.397 -0.089 0 50 DBAA CN1C[C@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1CO 215177082 LWYYKSWKXOKQTF-MNOVXSKESA-N 313.379 -0.871 0 50 DBAA Cn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1c[nH]nn1 280144115 AWVBGYCMQFXBFP-UWVGGRQHSA-N 307.333 -0.119 0 50 DBAA Cc1nonc1CC(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C 299801976 ZNLADOPBFSXMOK-UHFFFAOYSA-N 321.337 -0.194 0 50 DBAA CN(C)C(=O)CN1CCCN(C(=O)[C@H]2CC23CCNCC3)CC1 320882326 SZYNBYQJAHGHFB-CQSZACIVSA-N 322.453 -0.001 0 50 DBAA O=C(Cn1cccnc1=O)N1CCN(CC(F)(F)F)CC1 330500835 RJGAMNYOACOUAH-UHFFFAOYSA-N 304.272 -0.050 0 50 DBAA CCNC(=O)N1CCN(c2nc(O)c3cnn(C)c3n2)CC1 408086689 KZHIJSAGTMBAOH-UHFFFAOYSA-N 305.342 -0.080 0 50 DBAA O=C1C[C@](C(=O)N[C@H]2C[C@H](O)[C@H](O)C2)(c2ccccc2)CN1 1363643145 VXEYCHXEJPVACQ-NFFDBFGFSA-N 304.346 -0.555 0 50 DBAA CC(=O)N1CCCn2nc(C(=O)N[C@H](C(N)=O)C(C)C)cc2C1 67673002 WBWCSOFTNRFKEZ-ZDUSSCGKSA-N 321.381 -0.125 0 50 DBAA CCn1cc(S(=O)(=O)N2CCC(O)(C(=O)O)CC2)cn1 71440083 RIWRHMILKDULFI-UHFFFAOYSA-N 303.340 -0.497 0 50 DBAA O[C@@]1(CNCCCn2nnc3ccccc32)CNCCOC1 77298993 BUXRYHBJLPFJJF-HNNXBMFYSA-N 305.382 -0.238 0 50 DBAA O=C(Cn1nccn1)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1 91476327 HPHHOWWFJGWHCJ-ZIAGYGMSSA-N 323.397 -0.933 0 50 DBAA O=C(CC[C@@H]1NC(=O)NC1=O)NCc1ccc2nonc2c1 91952026 GCPWUNUBUNHKCS-VIFPVBQESA-N 303.278 -0.173 0 50 DBAA COc1ncccc1CN1CCO[C@H](CN(C)CC(N)=O)C1 370229835 FLWCHJXBHUHHQL-CYBMUJFWSA-N 308.382 -0.292 0 50 DBAA CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3cnc4c3NCNC4=O)[C@@H]2O1 504700931 XGAAZRIVDCTFDD-YWZCALJYSA-N 310.310 -0.594 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)COCC3CC3)C2)C1 685942908 SUFQUFKCUXCTCN-LLVKDONJSA-N 309.366 -0.782 0 50 DBAA Cc1nccn1C[C@H]1CCCN1C(=O)CN1CCNC(=O)C1 828311900 AMXUPIBVOJRTPG-CYBMUJFWSA-N 305.382 -0.386 0 50 DBAA CCn1ccnc(N2CC(N3C[C@@H](C(=O)NC)CC3=O)C2)c1=O 888099376 WMUURQMOBGNDJD-JTQLQIEISA-N 319.365 -0.954 0 50 DBAA CCn1nc(C)c(NC(=O)CN2C[C@@H]3CNC[C@@]3(CO)C2)c1C 1772804651 CLIOXUKEUXBXGJ-BBRMVZONSA-N 321.425 -0.028 0 50 DBAA O=C1CC(C(=O)NCC2CCN(c3ncccn3)CC2)=NN1 1875252963 YRSSGCNVMBJVIH-UHFFFAOYSA-N 302.338 -0.315 0 50 DBAA C[C@H]1CN(C(=O)CCc2nc3c(O)nc(=O)n(C)c3[nH]2)C[C@@H]1N 1875266481 LKASHLVPQBBCCI-YUMQZZPRSA-N 320.353 -0.900 0 50 DBAA COC(=O)/C=C/C(=O)N1CC[C@](NC(C)=O)(c2nc(C)no2)C1 1875379209 PHWYCLGKDGTEIP-ISZGNANSSA-N 322.321 -0.329 0 50 DBAA CO[C@@H]1C[C@@H](CO)N(C(=O)c2cncc(-n3ccnn3)c2)C1 284954926 WGCRIZUMERMOIM-QWHCGFSZSA-N 303.322 -0.116 0 50 DBAA C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CCN1CCCC1=O 426536203 ABNUHJCOSATGMS-JTQLQIEISA-N 311.338 -0.857 0 50 DBAA C[C@@H]1CC2(CCNCC2)CN1C(=O)C1=NN2CCCN=C2N1 643844950 KINCATSCNRRXPB-LLVKDONJSA-N 304.398 -0.045 0 50 DBAA CC(C)C(C)(C)C(=O)NC[C@H](O)CNC(=O)c1nccnc1N 1376546973 HQHDVUIUXITKFY-SNVBAGLBSA-N 323.397 -0.052 0 50 DBAA COC(=O)c1ccccc1S(=O)(=O)N1C[C@@H]2CC(=O)N[C@@H]2C1 1857672371 UMQSPGJTNYXTHK-GXSJLCMTSA-N 324.358 -0.018 0 50 DBAA O=C(CCc1nc(O)n[nH]1)NCc1noc([C@H]2CCCO2)n1 2100542873 JKKVZMBERMDZSJ-SSDOTTSWSA-N 308.298 -0.006 0 50 DBAA CCS(=O)(=O)CC(=O)N1CCn2nc(C(=O)OC)cc2C1 65371212 HPJUBXZZTCJKDW-UHFFFAOYSA-N 315.351 -0.553 0 50 DBAA O=C(NCCc1nc2ccccc2c(=O)[nH]1)[C@H]1CNCCO1 72158551 HMPVBXFAPCAIHW-GFCCVEGCSA-N 302.334 -0.430 0 50 DBAA C[C@@H]1CN(C(=O)c2cn(Cc3ccccn3)nn2)C[C@H](CO)O1 331515900 PPOOENZUXNUEKE-DGCLKSJQSA-N 317.349 -0.057 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3c[nH]cc3C)C2)C1 685942434 NATFOSNOWVWKNK-JTQLQIEISA-N 304.350 -0.258 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)CC(C)(C)OC)C2)C1 888098704 TWAJIEBOIJVNIF-JTQLQIEISA-N 311.382 -0.393 0 50 DBAA C[C@@H]1[C@@H](NC(=O)c2nc3ncc(CCO)cn3n2)CCN1C 1363520936 DLPIIRJBOVOVHL-KOLCDFICSA-N 304.354 -0.519 0 50 DBAA CCn1cc(S(=O)(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@H]2N(C)C)cn1 1565507156 VYEHHUHQPSXJIK-RNJOBUHISA-N 314.411 -0.101 0 50 DBAA Cc1cc(C[C@@H]2CN(Cc3cc(O)nc(O)n3)C[C@H]2O)n[nH]1 1704306024 ZORFBTOAXNCDPZ-BXKDBHETSA-N 305.338 -0.045 0 50 DBAA O=C(CN1C[C@@H](O)[C@H](Cc2ccncc2)C1)N1CCNCC1 1704338116 LGLRIYAOZUASPR-HUUCEWRRSA-N 304.394 -0.651 0 50 DBAA CN1CC2(CCN(C(=O)CN3CCOC3=O)CC2)OCC1=O 1775982058 GWUWMGNCZBNTDE-UHFFFAOYSA-N 311.338 -0.712 0 50 DBAA CNC(=O)c1ccc(N2CC[C@H](O)[C@@]3(CCCNC3=O)C2)nn1 1857685819 VOTIMRUDKJQIII-XHDPSFHLSA-N 319.365 -0.696 0 50 DBAA Cn1[nH]c(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)nc1=O 1940193413 AATNPOANMPQJLO-JTQLQIEISA-N 317.353 -0.455 0 50 DBAA Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCC(=O)O 170624201 LQFVPCPGYOGIFR-UHFFFAOYSA-N 305.294 -0.530 0 50 DBAA NC(=O)Cc1ccc(OC[C@@H]2CN3CCOB(OCC3)O2)cc1 195792484 YGFCICTWOCCBOD-AWEZNQCLSA-N 320.154 -0.174 0 50 DBAA O=C(C1CC1)N1C[C@@H]2CNC[C@]2(C(=O)NCCc2cnc[nH]2)C1 210114520 LPMOOQVTTSRBHV-LRDDRELGSA-N 317.393 -0.474 0 50 DBAA Cn1nnn(Cc2nc3ncc(Br)cn3n2)c1=O 1875282268 VPKPNRZKIXOAQR-UHFFFAOYSA-N 311.103 -0.775 0 50 DBAA Cn1ncc(S(=O)(=O)N[C@@H]2CC(=O)N(c3ccccc3)C2)n1 1875289684 IVCXNVOXGLNHTL-SNVBAGLBSA-N 321.362 -0.101 0 50 DBAA CC(=O)N[C@@H]1[C@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O 35361405 OIXDAEIOQFFRMF-FVUFVHQMSA-N 309.318 -0.317 0 50 DBAA biogenic,in-vitro CNC(=O)[C@@H]1C[C@H](N)CN1Cc1ccc(-n2cncn2)cc1 67820630 DLYCZKFQUOBYQH-JSGCOSHPSA-N 300.366 -0.085 0 50 DBAA Cc1nc(N(C)C)ncc1C(=O)NCCSc1nnnn1C 95357743 XXQOMEHTEWGLEM-UHFFFAOYSA-N 322.398 -0.103 0 50 DBAA CCc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc(=O)[nH]1 97272508 LMVJQGJUZVEYOH-UHFFFAOYSA-N 313.379 -0.345 0 50 DBAA CCOCCn1nc(C)cc1C(=O)NC[C@@H]1CN(C)C(=O)CO1 221434501 HPCZSOZVPCSKSV-GFCCVEGCSA-N 324.381 -0.185 0 50 DBAA BrB1NB(Br)NB(Br)N1 256057127 PCLMMJIWMGUYKF-UHFFFAOYSA-N 317.193 -0.092 0 50 DBAA O=C1CN(C(=O)CN2CC[C@H](Cc3ccncc3)C2)CCN1 368611671 HDBOAMATUVQAOV-CQSZACIVSA-N 302.378 -0.096 0 50 DBAA C[C@H]1C[C@H](N2CCOCC2)CN1C(=O)NCc1nnn(C)n1 576370951 UVFLXSNWASLJBQ-QWRGUYRKSA-N 309.374 -0.785 0 50 DBAA C[C@@H](C(=O)NC(=O)NC1CC1)N1CCC[C@](O)(CC(N)=O)C1 591645219 OCXXNQJFXZVYCJ-XPTSAGLGSA-N 312.370 -0.935 0 50 DBAA Cc1ccc(C(=O)N2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)cc1 14536263 QNOMYTLYZNYHTI-CHWSQXEVSA-N 317.345 -0.861 0 50 DBAA Cc1nnsc1C(=O)N1CCN(c2cnn(C)c(=O)c2)CC1 20866516 OOOCBXGOJPLUOP-UHFFFAOYSA-N 320.378 -0.097 0 50 DBAA COC(=O)CN1CCN(C2CCN(C(C)=O)CC2)[C@H](C)C1=O 65409594 AJZULKMMDKACFB-LLVKDONJSA-N 311.382 -0.297 0 50 DBAA NC(=O)C1CCN(CC(=O)NCCSc2cn[nH]n2)CC1 91563484 ZOGRATUSXDOMBW-UHFFFAOYSA-N 312.399 -0.790 0 50 DBAA Cc1cccnc1NCCNC(=O)CC[C@@H]1NC(=O)NC1=O 91635411 UGGSKTXHCDQTDA-JTQLQIEISA-N 305.338 -0.094 0 50 DBAA COCCn1cncc1CN1CCN(S(C)(=O)=O)CC1 252500610 SZDIWHWBSGGXCY-UHFFFAOYSA-N 302.400 -0.393 0 50 DBAA CO[C@H]1C[C@@H](CO)N(Cc2cnc(N3CCN(C)CC3)nc2)C1 343958079 ACFQCNJTVQAGJB-GJZGRUSLSA-N 321.425 -0.190 0 50 DBAA Cn1cc(N2CCC[C@@H](Nc3cc(=O)n(C)c(=O)n3C)C2)cn1 663664911 ZOMGNZZNFOARGP-LLVKDONJSA-N 318.381 -0.102 0 50 DBAA O=C(N[C@@H]1CCC[C@H]1CCO)C(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 898024839 YJGSWYXSHINWKC-QNSTZXKLSA-N 310.394 -0.117 0 50 DBAA COCCN(C)CC(=O)N1C[C@@H](C(=O)O)C2(CCOCC2)C1 1775981967 FCXVEMOTJXBZAH-LBPRGKRZSA-N 314.382 -0.096 0 50 DBAA CNC(=O)c1cc(C)nc(N2C[C@@H](O)[C@H](CC(=O)N(C)C)C2)n1 1875398409 PAOHPUNDFJSWRI-ZYHUDNBSSA-N 321.381 -0.580 0 50 DBAA O=C(NCc1cccc2ncnn12)c1cc(-n2cnnn2)n[nH]1 2356159003 HUYMXOJPKVMTDG-UHFFFAOYSA-N 310.281 -0.642 0 50 DBAA O=C(NC(CO)CO)[C@@]12CNC[C@@H]1CN(Cc1ccccc1)C2 65488962 CGFLCZQODFOMOA-RHSMWYFYSA-N 319.405 -0.823 0 50 DBAA Cc1ccoc1C(=O)NC[C@H]1CN(S(C)(=O)=O)CCO1 67934246 UGWLIBFYAJWADJ-JTQLQIEISA-N 302.352 -0.022 0 50 DBAA CC(C)(N)CN1CCCn2nc(CNS(C)(=O)=O)cc2C1 82120671 MBCUQMGNOSSQGU-UHFFFAOYSA-N 315.443 -0.125 0 50 DBAA O=C(Cn1nc2ccccn2c1=O)N[C@@H]1CCN(C2CC2)C1=O 170590914 RUFOOXWSWQPZII-LLVKDONJSA-N 315.333 -0.625 0 50 DBAA O=C(C[C@@H]1NC(=O)NC1=O)NCCc1noc(C2CCCC2)n1 215032229 CBTDZUBRKWYVPM-VIFPVBQESA-N 321.337 -0.016 0 50 DBAA C[C@H]1C(=O)NCCN1C(=O)N[C@@H]1CCCN(c2ccnn2C)C1 278560289 ATQOWILGYCABHI-NWDGAFQWSA-N 320.397 -0.081 0 50 DBAA Cn1ncc(CN2CCN(c3ncnc4c3cnn4C)CC2)n1 289773417 KNKWGZSMLDAOCR-UHFFFAOYSA-N 313.369 -0.186 0 50 DBAA COC[C@H]1CN(CCNS(=O)(=O)c2cnn(C)c2)CCO1 365688736 UEIWLLZAYTYYEK-LLVKDONJSA-N 318.399 -0.954 0 50 DBAA NC(=O)[C@@H]1C[C@@H]1C(=O)NCCC1(CNC(=O)[C@H]2CCCO2)CC1 1371421364 VVFMVEIPBNIPES-GRYCIOLGSA-N 323.393 -0.311 0 50 DBAA CCCNC(=O)CN(C)C(=O)c1cn([C@H]2CCCNC2)nn1 1615044603 MQWNEFMLCTZBQB-NSHDSACASA-N 308.386 -0.199 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccco1 1704299335 OCJNMHJSJXOSFG-UWVGGRQHSA-N 302.352 -0.084 0 50 DBAA C[C@@H]1C(=O)N(C)CCN1C(=O)c1ccc2c(n1)NCC(=O)N2 1875322466 URWHKIBPWYWJPD-MRVPVSSYSA-N 303.322 -0.252 0 50 DBAA COc1cnnc(C(=O)NC[C@]2(CO)COC[C@@H](C)N2C)c1 1875403424 WSSGRAVQGGUKOT-YGRLFVJLSA-N 310.354 -0.703 0 50 DBAA CCn1c(=O)c2c(nc3n2CC(C)=NN3CCCO)n(C)c1=O 10386909 KHPMSCODYLSLEU-UHFFFAOYSA-N 320.353 -0.505 0 50 DBAA Cc1cccc(CN2CCC[C@@](O)(CNC(CO)CO)C2=O)c1 67954735 ZPVMKKXHYPYLRC-QGZVFWFLSA-N 322.405 -0.209 0 50 DBAA Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCOC[C@H](CO)C1 77388207 AIFNUTCEZVEJEW-LBPRGKRZSA-N 309.366 -0.213 0 50 DBAA Cn1nnc(NS(=O)(=O)c2ccc(C(=O)O)cc2F)n1 127109352 JYZISYWENCYUNM-UHFFFAOYSA-N 301.259 -0.152 0 50 DBAA CC[C@H](NC(=O)c1c[nH]nc1-n1cnnn1)c1ccnn1C 222957422 JJCBYXVYRCYZID-VIFPVBQESA-N 301.314 0.000 0 50 DBAA CC1(C)[C@H]2OCCC[C@H]2[C@H]1NC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 669194215 PIERIJUINZYBBV-NFTYFPCCSA-N 311.378 -0.281 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccon1 1704329042 SCMSVGNLROXCAR-WPRPVWTQSA-N 303.340 -0.689 0 50 DBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccc2c(c1)OCCO2 1857686684 CBBUMNOHGZQXHX-DMTCVQMQSA-N 307.302 -0.285 0 50 DBAA Cn1ccc2ccc(C(=O)N[C@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc21 1875250603 PPRHKQLJDCIAHV-UMSGYPCISA-N 303.318 -0.170 0 50 DBAA Cc1nc(S(=O)(=O)CC(=O)N2C[C@@H](C)O[C@H](C)C2)n[nH]1 1875255197 HFQYAJTUASPGJB-HTQZYQBOSA-N 302.356 -0.477 0 50 DBAA COC1CC(N(C)c2ncnc3c2ncn3C(CO)CO)C1 2325815232 WKEXRSUYWUNVHL-UHFFFAOYSA-N 307.354 -0.034 0 50 DBAA CCOCC[C@H](N)C(=O)NS(=O)(=O)c1cccnc1O 2325824730 NWRYNFMUNVMRBV-QMMMGPOBSA-N 303.340 -0.654 0 50 DBAA CCc1c(C)nn(CCNC(=O)C23CNCC2CNC3)c1C 96164997 WJXSWRVROPADPL-UHFFFAOYSA-N 305.426 -0.012 0 50 DBAA O=S1(=O)C[C@H]2NCCN(c3ccnc(N4CCCC4)n3)[C@H]2C1 219575669 NDYANJZWZPCYRH-NEPJUHHUSA-N 323.422 -0.348 0 50 DBAA Cc1noc(C)c1CN1CCN(C(=O)[C@H]2COCCN2)CC1 237607056 VDLALPIBPXMTJD-CQSZACIVSA-N 308.382 -0.076 0 50 DBAA O=C(O)CNC(=O)Cc1ccc(NC(=O)[C@H]2COCCO2)cc1 262918069 DNHYBDVGCRAYNQ-GFCCVEGCSA-N 322.317 -0.216 0 50 DBAA C[C@H]1C[C@@H](C(=O)O)CN(C(=O)CN2C(=O)NC(=O)C2(C)C)C1 263366385 UACXOCCOJNPPDD-DTWKUNHWSA-N 311.338 -0.114 0 50 DBAA COCCN1C(O)=N[C@@H]2CN(c3nccn4cnnc34)CC[C@@H]21 328921511 CEHKACOTEYSOPK-MNOVXSKESA-N 317.353 -0.052 0 50 DBAA COC[C@@H](C(N)=O)N(C)C(=O)c1cnc(OCC2CC2)cn1 354593649 JNLJDEFHGMKVKW-NSHDSACASA-N 308.338 -0.162 0 50 DBAA C[C@@H](C(=O)N1CCN(c2cnn(C)c2)CC1)S(C)(=O)=O 408281363 UPQDJZUHFSYADA-JTQLQIEISA-N 300.384 -0.498 0 50 DBAA C[C@@H]1C(=O)N(CC(=O)O)CCN1C(=O)CCN1CCCC1=O 426536204 ABNUHJCOSATGMS-SNVBAGLBSA-N 311.338 -0.857 0 50 DBAA CC[C@@]1(C)NC(=O)N(NC(=O)[C@@H]2CCCCN(C)C2=O)C1=O 822583509 PIOSAPJQTZPWHN-LKFCYVNXSA-N 310.354 -0.003 0 50 DBAA CO[C@H]1COCC[C@@H]1CC(=O)NS(=O)(=O)N1CCCC1 835099547 YYEUEHVESAIMJJ-MNOVXSKESA-N 306.384 -0.115 0 50 DBAA CN(CC(=O)NCCS(=O)(=O)N(C)C)Cc1ccccn1 952872357 MGBOZHUNVPDKOE-UHFFFAOYSA-N 314.411 -0.479 0 50 DBAA COc1nccc(C(=O)NC[C@]2(CO)COC[C@@H](C)N2C)n1 1875397570 FGAFFSACFICALV-YGRLFVJLSA-N 310.354 -0.703 0 50 DBAA Nc1nonc1C(=O)N1CC[C@@H](NC(=O)c2ccnnc2)C1 2325825776 BAUAQTUQFFXDDV-MRVPVSSYSA-N 303.282 -0.914 0 50 DBAA Cc1cc(C(=O)N2CCN3CCN(C)C(=O)[C@@H]3C2)c(=O)[nH]c1C 65405368 MCUWFGFZWFOSOT-ZDUSSCGKSA-N 318.377 -0.410 0 50 DBAA CC(C)C[C@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ncnn1C 67654931 CYJURVDVYWSLGQ-QMMMGPOBSA-N 306.326 -0.291 0 50 DBAA O=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(CCCNC2=O)C1 91656350 ZQGLQEQAWLPZGF-AWEZNQCLSA-N 314.407 -0.060 0 50 DBAA C[C@H](NC(=O)C1CCN(C)CC1)c1nnc2n1CCNCC2 299755425 CLJFYVDGSHHEQP-NSHDSACASA-N 306.414 -0.057 0 50 DBAA C[C@H]1CN(C(=O)c2cnn3ccncc23)CCN1S(C)(=O)=O 330085429 LLUJXJVRABBTJR-JTQLQIEISA-N 323.378 -0.165 0 50 DBAA Cn1ccnc(N2CCC[C@](O)(C(=O)N3CCCC3)C2)c1=O 408035202 JROLAYUHVBHFIF-OAHLLOKOSA-N 306.366 -0.266 0 50 DBAA O=C(CSc1nnnn1C1CC1)N1CCC[C@@H]1c1nn[nH]n1 819443367 GJCXZFGSHPCZTB-MRVPVSSYSA-N 321.370 -0.023 0 50 DBAA Cc1ccc(S(=O)(=O)N[C@@H](CO)CN2CCOCC2)cc1 864097181 PWNOCLQOOBDFLN-CYBMUJFWSA-N 314.407 -0.034 0 50 DBAA CN(CC(=O)N1C[C@H](N)CC[C@@H]1C(F)(F)F)S(C)(=O)=O 888102224 AXAFWWMZNNBESK-HTQZYQBOSA-N 317.333 -0.242 0 50 DBAA O=C(Cn1cccnc1=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1N1CCCC1 1565513785 IKBFULHXHFLRKB-ATGSNQNLSA-N 318.377 -0.389 0 50 DBAA COc1cccc2c1CC[C@]2(N)C(=O)NCCN1CCNC1=O 1579290877 CUUBGDWIAJHPCA-MRXNPFEDSA-N 318.377 -0.063 0 50 DBAA C[C@@H]1CN(C(=O)CCc2nc3c(O)nc(=O)n(C)c3[nH]2)C[C@@H]1N 1875266480 LKASHLVPQBBCCI-SFYZADRCSA-N 320.353 -0.900 0 50 DBAA CCc1c(C)nn(CC(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1C 1940195592 ZVUBFLOJXBXOBJ-CTHBEMJXSA-N 309.366 -0.294 0 50 DBAA CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O 5167371 SKOZFDIGKDPQBO-QMIVOQANSA-N 311.334 -0.853 0 50 DBAA in-vitro CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CN(C)Cc1ccncc1 67694707 HJHZLFUCOKUUIF-OLZOCXBDSA-N 305.382 -0.812 0 50 DBAA Cc1cc(C(=O)N(C)C[C@@H](O)CN2CCOCC2)cc(O)n1 271939187 FAZOZESIUNXGEU-CYBMUJFWSA-N 309.366 -0.139 0 50 DBAA C[C@]12COC[C@@]1(C)CN(S(=O)(=O)C[C@@H]1CNCCO1)C2 631950450 IPNLFWBLAIRUMU-RWMBFGLXSA-N 304.412 -0.337 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1C(=O)c1cn(C)nc1COC 644061338 MXWAQETZPOPISG-OAHLLOKOSA-N 324.381 -0.066 0 50 DBAA CCS(=O)(=O)NC1CCN(C2CCS(=O)(=O)CC2)CC1 823412874 XVERHWRRAQQEFK-UHFFFAOYSA-N 324.468 -0.033 0 50 DBAA Cc1c(C(=O)N(C)[C@H]2COC[C@H]2Oc2cnn(C)c2)nnn1C 886094238 WKZVFAIKZAGHSJ-NWDGAFQWSA-N 320.353 -0.225 0 50 DBAA Cc1nc(N2CCN(CC(=O)N3CCO[C@@H](C)C3)CC2)n[nH]1 931625663 NKCRCRDHFFOZME-NSHDSACASA-N 308.386 -0.518 0 50 DBAA C[C@@H]1C(=O)N(C)CCN1S(=O)(=O)c1cc(C(N)=O)cs1 952983955 YHYUMQVEGQOMJI-SSDOTTSWSA-N 317.392 -0.302 0 50 DBAA COc1cnc(C)cc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1OC 1857680805 UXGFAVOQAZSPDJ-ZYHUDNBSSA-N 314.363 -0.060 0 50 DBAA Cn1ccn2ncc(C(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)c12 1857713441 JIJZUWROJYYJLR-ABAIWWIYSA-N 315.333 -0.154 0 50 DBAA Cc1cc(=O)n(CCN2C[C@@H]3CCC[C@H](C2)C(=O)N3)c(O)n1 253536595 WYOREAQUTKGSJR-NEPJUHHUSA-N 306.366 -0.142 0 50 DBAA O=C(O)[C@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)CCO1 262430003 RSAGGTGIFGZDRA-LLVKDONJSA-N 303.278 -0.412 0 50 DBAA C[C@H](C(=O)Nc1cncnc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1 274345325 QRHGVSVEJQDJBT-YNVCDSSISA-N 316.317 -0.034 0 50 DBAA CNC(=O)CN1CCN(C(=O)c2nnc3ccccc3n2)CC1 332539336 WVAAJOHKJSUXFD-UHFFFAOYSA-N 314.349 -0.471 0 50 DBAA CNS(=O)(=O)[C@H]1CCCN(C(=O)C2CN(C(C)=O)C2)C1 365044093 JNFAXFGDNBJSEA-NSHDSACASA-N 303.384 -0.995 0 50 DBAA Cc1nc(C(=O)N2CC(O)(CO)C2)nn1-c1ccc(F)cc1 582480934 XGCRTHHGAOBCND-UHFFFAOYSA-N 306.297 -0.106 0 50 DBAA CCN(CC)S(=O)(=O)NCCCN1CCC(C(N)=O)CC1 823086626 AYQAWNDLVBJZDN-UHFFFAOYSA-N 320.459 -0.250 0 50 DBAA CN(C)[C@H]1CS(=O)(=O)[C@H]2CN(CCCn3cccn3)C[C@@H]12 1857727915 FQTJPXKHFJZRLZ-IHRRRGAJSA-N 312.439 -0.068 0 50 DBAA Cn1nnc([C@@H]2CN(C(=O)CCc3ccc(O)nn3)CCO2)n1 2100543677 XCRJAHAZOHJZGI-JTQLQIEISA-N 319.325 -0.762 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1nccn1C 2356159698 NGSOVUZZWLEUIR-UWVGGRQHSA-N 316.383 -0.944 0 50 DBAA CNC(=O)c1nn(C)cc1NS(=O)(=O)c1cn(C)nc1C 2804409 OWINACDEPUTPKZ-UHFFFAOYSA-N 312.355 -0.378 0 50 DBAA CCC(=O)N1CCN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1 10342258 APSYHNFWVUAENB-UHFFFAOYSA-N 320.353 -0.981 0 50 DBAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCC(N)=O)cc1 72156337 ZKTDHSLISKSIOQ-CYBMUJFWSA-N 318.377 -0.713 0 50 DBAA C[C@]1(O)CCN(C(=O)c2cn([C@H]3CC[C@@H](N)CC3)nn2)C[C@@H]1O 253370523 RXQZMTDWDXVSAU-WJNVRWDZSA-N 323.397 -0.322 0 50 DBAA Cn1c(CO)nnc1[C@H]1C[C@H](NC(=O)c2cnc(O)nc2O)C1 253535532 AEFULJOIDAEGNE-LJGSYFOKSA-N 320.309 -0.815 0 50 DBAA CNS(=O)(=O)c1ccc(N2C[C@H](OC)C[C@H]2CO)nc1 375253693 DZAURKUAMFZKIG-VHSXEESVSA-N 301.368 -0.424 0 50 DBAA C[C@@H](C(=O)N1CCN(c2cc(O)nc(N)n2)CC1)n1cncn1 426677926 YFDVDKKXUROZQV-VIFPVBQESA-N 318.341 -0.734 0 50 DBAA Cn1cc(O[C@@H]2CN(S(=O)(=O)c3ccco3)C[C@H]2O)cn1 625314294 PGQDKPCDHUVMDP-GHMZBOCLSA-N 313.335 -0.174 0 50 DBAA CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)CNS(C)(=O)=O 670460381 ORTBEUWVDAQQIG-SNVBAGLBSA-N 302.400 -0.037 0 50 DBAA Cc1ccoc1C(=O)N1CCN([C@]2(C(N)=O)CCOC2)CC1 886077492 AMUFUESOMRFJJH-OAHLLOKOSA-N 307.350 -0.010 0 50 DBAA O=C(O)[C@H]1CN(C(=O)CN2CCCC2=O)CC12CCOCC2 1857694745 VVARFMJMELPQMM-LLVKDONJSA-N 310.350 -0.051 0 50 DBAA COc1ccc(CO[C@H]2[C@@H](O)[C@H](OC)O[C@@H]2[C@H](O)CO)cc1 71786816 FKAZJGICWPMDLK-ARILJUKYSA-N 314.334 -0.334 0 50 DBAA Cn1c(CN2CCC(O)CC2)nnc1[C@@H]1CCCN(CCO)C1 72436687 RMLBONHOKIIIFB-CYBMUJFWSA-N 323.441 -0.057 0 50 DBAA CC[C@@]1(O)CCN(C(=O)Cn2c(C)cc(C)nc2=O)C[C@H]1O 77554924 AVVNMRAOFDDELD-IUODEOHRSA-N 309.366 -0.406 0 50 DBAA CNS(=O)(=O)CCNC(=O)N1CC[C@H]2[C@H](CCCN2C)C1 188109037 NJPMYELDVBLYFA-NEPJUHHUSA-N 318.443 -0.339 0 50 DBAA CS(=O)(=O)N1CCC[C@H](C(=O)N2CC[C@@H](C(=O)O)C2)C1 218275753 COHVZDWQEYRHKJ-VHSXEESVSA-N 304.368 -0.409 0 50 DBAA O=C1CN(CCCNC(=O)[C@@H](O)c2cccc(F)c2)CCN1 299773698 GYIRXDDIKJKFLE-AWEZNQCLSA-N 309.341 -0.203 0 50 DBAA Cn1nc(C(=O)N2C[C@@H]3NCCO[C@H]3C2)c2ccccc2c1=O 534587764 NSPAWZIVZCGEOU-STQMWFEESA-N 314.345 -0.254 0 50 DBAA NC(=O)C1(N2CCCCC2)CCN(C(=O)[C@H]2C=CCN2)CC1 534658800 KOOQRSZMFCVSNZ-CYBMUJFWSA-N 306.410 -0.153 0 50 DBAA CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCn1cnnn1)C2 1073285124 MOZGEAUQQLPQFN-NEPJUHHUSA-N 321.385 -0.332 0 50 DBAA CN=c1ncc(C(=O)N[C@H]2C[C@H]3CO[C@H](C4CC4)CN3C2)c[nH]1 1857738960 GLDLBFWVPIRXEC-IHRRRGAJSA-N 317.393 -0.078 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(Cc1cc(=O)n3ccsc3n1)C2 1875248945 ZQYPMFIAHDACIR-KOLCDFICSA-N 320.374 -0.297 0 50 DBAA CN1CCn2nc(C(=O)NCCSc3cn[nH]n3)cc2C1 67967343 GJHYZQXPFCRFFS-UHFFFAOYSA-N 307.383 -0.031 0 50 DBAA O=C(NC1CC1)[C@H]1CNCCN1C(=O)c1cnn2c1CCCC2 72152570 HAZKCOVXVJDQHZ-CQSZACIVSA-N 317.393 -0.088 0 50 DBAA NS(=O)(=O)N1CCN(Cc2nc(-c3ccncc3)no2)CC1 74331296 PFWBCWJAWQWKPH-UHFFFAOYSA-N 324.366 -0.547 0 50 DBAA COc1nccnc1N1CC[C@H](N2CCN(C)CC2)[C@@H](O)C1 216671347 NZHNJUDZMKOCJJ-STQMWFEESA-N 307.398 -0.328 0 50 DBAA C[C@H](O)CCN(C)C(=O)Cn1ccc2c(=O)n(C)c(=O)n(C)c21 362353009 OXYXNKAHOZOHHX-JTQLQIEISA-N 322.365 -0.732 0 50 DBAA C[C@H]1CCN(S(=O)(=O)N2CCN(CC(C)(C)O)CC2)C1 408132178 IOXIHGYSQXKGTN-LBPRGKRZSA-N 305.444 -0.039 0 50 DBAA O=C(N1CCSCC1)N1CCN2CCS(=O)(=O)C[C@H]2C1 585114905 FAYAVHURJNYEHF-LLVKDONJSA-N 319.452 -0.430 0 50 DBAA Nc1ccnc(N2CCC(CNC(=O)[C@H]3CCC(=O)N3)CC2)n1 1506401453 DURNRQHLBQAJAY-LLVKDONJSA-N 318.381 -0.330 0 50 DBAA O=C(N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1N1CCCC1)c1cc(O)nc(O)n1 1565515678 ONIMVYGTOMXWLJ-MHNYQROPSA-N 320.349 -0.131 0 50 DBAA COc1ncc(C(=O)NC[C@]2(CO)COC[C@@H](C)N2C)cn1 1875402647 JTDORTQXURNERP-YGRLFVJLSA-N 310.354 -0.703 0 50 DBAA CCC[C@H]1CN(CCOC)C[C@@H]1NC(=O)CNS(C)(=O)=O 91574798 SZVXXZROJPAWKT-RYUDHWBXSA-N 321.443 -0.601 0 50 DBAA C[C@]1(O)CCN(C2CCN(C(=O)c3cnccn3)CC2)C[C@@H]1O 96165934 CGHRBCJXYPCQLK-HOCLYGCPSA-N 320.393 -0.101 0 50 DBAA NC(=O)c1cccnc1N1CC[C@H](N2CCOCC2)[C@@H](O)C1 247714428 MKTAVLTVSHJEJO-STQMWFEESA-N 306.366 -0.548 0 50 DBAA O=C(O)[C@H]1CN(C(=O)CN2Cc3ccccc3C2=O)CCO1 262918424 DRTQVYDZIOGHDU-GFCCVEGCSA-N 304.302 -0.046 0 50 DBAA NC(=O)c1ccc(C(=O)N2CCN(c3cnccn3)CC2)nc1 263116072 CGQMOXNNOUTVAL-UHFFFAOYSA-N 312.333 -0.067 0 50 DBAA O=S(=O)(c1ccc(-n2cnnn2)cc1)N1CCC[C@@H]1CO 269751650 ZBOYZEBPOHNIPB-LLVKDONJSA-N 309.351 -0.192 0 50 DBAA COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@H]1[C@@H](C)C1(F)F 408357140 VGTBZLPMEJIBAE-GJMOJQLCSA-N 311.306 -0.314 0 50 DBAA C[C@@]1(CNC(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)CCO[C@@H]1C1CC1 613574790 PKAPOTWZUIOEGM-PAURTPPISA-N 311.378 -0.279 0 50 DBAA CCn1cc(S(=O)(=O)N2CCO[C@H](C(=O)N(C)C)C2)cn1 823603519 QLOMQYNFHXZIDR-NSHDSACASA-N 316.383 -0.619 0 50 DBAA OC[C@@]12CCCC[C@]1(CO)CN(c1nccn3nnnc13)C2 1775285233 NUIIHZWZDBXDAO-OKILXGFUSA-N 304.354 -0.129 0 50 DBAA O[C@H](CN1CCN(CCn2cncn2)CC1)C1CCNCC1 1857677764 CGUDOUNRYMQNLK-OAHLLOKOSA-N 308.430 -0.744 0 50 DBAA NCc1cn(-c2cccc(CNC(=O)N[C@@H]3CCNC3)c2)nn1 1875335611 YJJJMLOOVNKQNP-GFCCVEGCSA-N 315.381 -0.113 0 50 DBAA CC(C)NC(=O)CCn1ncc(N2CC[C@H](CN)C2)cc1=O 72145761 AGMUIZCTFXORDE-GFCCVEGCSA-N 307.398 -0.057 0 50 DBAA Cc1cc(C)nc(CCNC(=O)Cn2cc(C)c(=O)[nH]c2=O)n1 216173751 SXGKNRMTBDCSKP-UHFFFAOYSA-N 317.349 -0.389 0 50 DBAA CN1CCO[C@@H]2CCN(S(=O)(=O)c3ccnn3C)C[C@@H]21 225451668 GQFWJHJBHCATQD-WDEREUQCSA-N 300.384 -0.486 0 50 DBAA Cn1c(CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)nnc1[C@H]1C[C@H](N)C1 252533066 FUJQULZENCXPRW-SAGOZDOPSA-N 321.425 -0.417 0 50 DBAA CCN(C)S(=O)(=O)N1CCC[C@H](n2cc(C(=O)O)nn2)C1 647624245 VYHAQGQHHTWYKV-VIFPVBQESA-N 317.371 -0.190 0 50 DBAA CCn1cc(CNS(=O)(=O)c2cccnc2C(=O)O)nn1 656722071 ONGILBQCDQONKP-UHFFFAOYSA-N 311.323 -0.130 0 50 DBAA O=C(c1cc(N2CCOCC2)no1)N1CCN2C(=O)OC[C@H]2C1 1772806508 APUBZZMUYLYZTI-SNVBAGLBSA-N 322.321 -0.212 0 50 DBAA CC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)Cc3coc(C)n3)CO[C@H]12 2325865516 GGSUBZONCCRQAA-CDGCEXEKSA-N 309.322 -0.687 0 50 DBAA CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)O)CC1 12443282 OQEKVMMFKDKZOV-UHFFFAOYSA-N 321.337 -0.256 0 50 DBAA Cc1nn(C)c(C)c1CN1CCN(C(=O)CCNC(N)=O)CC1 115713818 TZMHLJPNBXRNFN-UHFFFAOYSA-N 322.413 -0.260 0 50 DBAA NC(=O)NCC(=O)N1CC[C@H](c2ccc3c(c2)OCO3)[C@@H](O)C1 210220966 QRTAHASSBSKXJY-MNOVXSKESA-N 321.333 -0.240 0 50 DBAA CC(=O)N1CCO[C@H](CNC(=O)CN(C)Cc2ccncc2)C1 219912360 KPORENMAXBVZNC-OAHLLOKOSA-N 320.393 -0.123 0 50 DBAA NC(=O)[C@@H]1COCCN1C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 271456397 SCJITZZPNOUQTA-JQWIXIFHSA-N 321.308 -0.036 0 50 DBAA CO[C@H]1COC[C@@H]1NC(=O)NCCNC(=O)c1cccnc1 291292908 STGJGSQANWRIID-RYUDHWBXSA-N 308.338 -0.476 0 50 DBAA Cc1n[nH]c(C)c1CC(=O)N[C@H]1COC[C@@H]1N1CCOCC1 534638557 BIQRPACVJVGPAT-KBPBESRZSA-N 308.382 -0.215 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1C(=O)c1cncc(OC)n1 643947967 GWTJWSXURYSYGC-CQSZACIVSA-N 308.338 -0.148 0 50 DBAA CC(C)N(C)S(=O)(=O)N1CCN(Cc2nc[nH]n2)CC1 821724557 QGMVPRVZDQOCSO-UHFFFAOYSA-N 302.404 -0.493 0 50 DBAA C[C@H](C(=O)Nc1nncn1C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 1466770188 LNSJDCAIQLAYCS-IGORNWKESA-N 319.321 -0.696 0 50 DBAA COc1ccccc1C(=O)N1CCN2C(=O)[C@@H](C)NC(=O)[C@H]2C1 14740746 APABTFDDFNBDEF-ZYHUDNBSSA-N 317.345 -0.134 0 50 DBAA N[C@]12CCc3c(no[n+]3[O-])[C@]1(O)CC(c1ccccc1)=[N+]2[O-] 19321191 QHLQGVUONBZFTR-KGLIPLIRSA-N 302.290 -0.500 0 50 DBAA CN1C[C@]2(CCN(C(=O)CCc3ccc(=O)[nH]n3)C2)OC1=O 72146009 DNXFXIWNVLDTJR-AWEZNQCLSA-N 306.322 -0.244 0 50 DBAA O=C(C(=O)N1CCN(CCN2CCOCC2)CC1)c1ccco1 299770157 POPFREZRBSIFAH-UHFFFAOYSA-N 321.377 -0.061 0 50 DBAA CN1CC[C@@H]2OCCN(C(=O)CCS(=O)(=O)N(C)C)[C@@H]2C1 408066538 ZJEHUOCELMSXHG-NEPJUHHUSA-N 319.427 -0.801 0 50 DBAA O=C1N[C@H](C(=O)NCCc2nc(-c3ccccn3)no2)CO1 426563063 AVLJQLPAIJOQGZ-VIFPVBQESA-N 303.278 -0.101 0 50 DBAA Cc1nn(C)cc1S(=O)(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 888098752 MKBGXFBLUCLSQU-VXGBXAGGSA-N 315.395 -0.063 0 50 DBAA CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)C23CC(C(=O)O)(C2)C3)O1 1598116252 ALSFBCNVPBAYQP-OAAXVMEWSA-N 310.350 -0.007 0 50 DBAA CC(C)CN1CCN(C(=O)[C@@H]2NCc3ncncc32)CC1=O 1775962450 LFNSOAUMDZOGST-CQSZACIVSA-N 303.366 -0.052 0 50 DBAA Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2ccc3nncn3n2)n1 1857723285 YOUFVODZWHQXAL-HBNTYKKESA-N 314.353 -0.031 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N2CC3(CC(O)C3)C2)n(C)c1 1875273120 ABGMCWCZQLPSRV-UHFFFAOYSA-N 313.379 -0.470 0 50 DBAA COC(=O)/C=C/CNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cnn(C)c1 1875273468 ZTRHWVCJWRJIGY-KSEDQGMOSA-N 320.349 -0.215 0 50 DBAA CO[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(=O)c1ccccc1 4530865 HBKLTLXOGQQJLE-DGMCESFYSA-N 311.334 -0.476 0 50 DBAA O=C(c1cncc(N2CCOC[C@@H](O)C2)n1)N1CCOCC1 77357715 HBNWDLWAOUZBKI-NSHDSACASA-N 308.338 -0.854 0 50 DBAA CN(CC(=O)N1CCNC[C@H](C(=O)O)C1)Cc1ccncc1 97334355 UCPJEJFEDFAHJP-ZDUSSCGKSA-N 306.366 -0.354 0 50 DBAA O=C(O)[C@H]1[C@@H]2[C@H]([C@@H]3C=C[C@H]2[C@H](C(=O)O)[C@@H]3C(=O)O)[C@H]1C(=O)O 257358827 WQTLHUWYZRQEJF-BNGJREEGSA-N 310.258 -0.149 0 50 DBAA CN1CCN(C(=O)c2cn([C@H]3CCCNC3)nn2)C(C)(C)C1=O 333351388 BEQFVSLAOHJKPS-NSHDSACASA-N 320.397 -0.105 0 50 DBAA COCCN1CCC[C@H](C(=O)N2CCN(c3nc[nH]n3)CC2)C1 426746071 IQUAXFQBFXOCPL-ZDUSSCGKSA-N 322.413 -0.188 0 50 DBAA CS(=O)(=O)c1ccc(C(=O)NC[C@H]2CNCCO2)s1 580314318 MCWZHPUOGKTMKI-MRVPVSSYSA-N 304.393 -0.130 0 50 DBAA CCN(C)S(=O)(=O)N1CCC[C@@H](n2cc(C(=O)O)nn2)C1 647624244 VYHAQGQHHTWYKV-SECBINFHSA-N 317.371 -0.190 0 50 DBAA O=C(CCc1nc2ccccc2[nH]c1=O)NCc1nc(O)n[nH]1 828032400 SJCFXENMSQCAMN-UHFFFAOYSA-N 314.305 -0.004 0 50 DBAA Cn1ccc(CN2CC[C@H](NC(=O)c3ccon3)[C@H](O)C2)n1 1090097164 WGIYPBIUCZLOOS-WCQYABFASA-N 305.338 -0.227 0 50 DBAA NCC(=O)N1CCO[C@@H](CN2CCOCC2)[C@@H]1c1cccnc1 1857737137 YVZILFXIHUKAAA-HOCLYGCPSA-N 320.393 -0.359 0 50 DBAA CN(C)CCNC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 13648609 CSGFGRVCUKPFMA-UHFFFAOYSA-N 306.432 -0.817 0 50 DBAA O=C(NCCCc1nnn[nH]1)c1cn(C[C@@H]2CCCO2)nn1 72164344 JMJNTXJUXPBYTR-VIFPVBQESA-N 306.330 -0.667 0 50 DBAA Cc1ccc(=O)n(CC(=O)N2CC[C@H]3NCCC[C@]3(CO)C2)n1 72166924 IKPIRSJXGCLVCQ-CZUORRHYSA-N 320.393 -0.485 0 50 DBAA CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CC[C@@H](C(=O)O)C1 218274002 ORSSQZAKKPHCPR-ZJUUUORDSA-N 304.368 -0.266 0 50 DBAA CN(C)C[C@@H]1CN(CC(=O)N[C@H]2CCCCNC2=O)CCO1 248131989 QSGATXTYBOAFLV-OLZOCXBDSA-N 312.414 -0.966 0 50 DBAA CNS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)s1 262737470 IPQFSZAVKMYGIY-YUMQZZPRSA-N 318.376 -0.007 0 50 DBAA O=C1NC(=O)[C@H](CC(=O)N2CCC(c3ccncn3)CC2)N1 299761840 YPKZQHIZDXOLKU-NSHDSACASA-N 303.322 -0.219 0 50 DBAA CCN(CC)S(=O)(=O)CC(=O)NCc1nncn1CC 345887769 RNRJVRDCFMNSRK-UHFFFAOYSA-N 303.388 -0.414 0 50 DBAA CS(=O)(=O)N1CC(C(=O)N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)C1 910469487 MEAMLFAMBFPEQJ-JBLDHEPKSA-N 302.396 -0.503 0 50 DBAA CCn1nc(C)c(CN2CCS(=O)(=O)C[C@@H]2CCO)n1 932311533 LMUVCMFZOWKVID-NSHDSACASA-N 302.400 -0.412 0 50 DBAA COc1cc(OC)cc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1 1875240751 YXDXPDVBOXRMAG-AAVRWANBSA-N 309.318 -0.039 0 50 DBAA Cn1cc(OCC(=O)N[C@@H]2CC(=O)N(c3cnn(C)c3)C2)cn1 2325774462 HKMJOHQACLNIFA-SNVBAGLBSA-N 318.337 -0.546 0 50 DBAA O=C(c1cccnc1)N1CCC(N2CCNC[C@H](O)C2)CC1 97243809 YTEAOFPKJUNLHN-HNNXBMFYSA-N 304.394 -0.048 0 50 DBAA NC(=O)c1cc(N2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)ccn1 299742155 HZHDTPSBYYMTNQ-MFKMUULPSA-N 322.340 -0.044 0 50 DBAA C[C@@H](Cn1cncn1)C(=O)N1CCCN(CC(=O)N(C)C)CC1 299756862 JNGFOOARJXPOBU-ZDUSSCGKSA-N 322.413 -0.463 0 50 DBAA Cn1nccc1[C@@H](NS(=O)(=O)C[C@@H]1CCCO1)C(=O)O 402650187 LNZSEQPXNJDFRK-WCBMZHEXSA-N 303.340 -0.356 0 50 DBAA CC[C@H](NC(=O)c1ccc(S(=O)(=O)NC)nc1)[C@@H](C)O 456259811 QMSRQIFVIHKKIH-SCZZXKLOSA-N 301.368 -0.121 0 50 DBAA COc1c[nH]c(C(=O)NCCS(=O)(=O)N(C)C)cc1=O 604419068 SVOJLUGIPTZWCA-UHFFFAOYSA-N 303.340 -0.995 0 50 DBAA CN1CCN(S(=O)(=O)N(C)C[C@@]2(C)CCN(C)C2)CC1 823791274 QRLJPWJQIBLHFF-ZDUSSCGKSA-N 304.460 -0.248 0 50 DBAA Cc1nc(O)nc(O)c1CC(=O)N[C@@H]1COC2(CCNCC2)C1 1506416515 GWBAXJFPXPJANG-JTQLQIEISA-N 322.365 -0.234 0 50 DBAA COc1cc(N2CC[C@H](O)[C@@]3(CCCNC3=O)C2)nc(OC)n1 1857692794 UXZAPWIYMKSDAN-ZUZCIYMTSA-N 322.365 -0.039 0 50 DBAA O=C(CCc1n[nH]c2c1CCCC2)N[C@H]1CCO[C@H](CO)[C@H]1O 1857696545 GFZVADLOBRAHEP-LZWOXQAQSA-N 323.393 -0.152 0 50 DBAA CC(C)c1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N)c(O)n1 1875331443 HTLIQVLDDVWBAA-MWLCHTKSSA-N 313.379 -0.235 0 50 DBAA CCc1nccn1CCC(=O)N1CCN2CCNC(=O)[C@@H]2C1 65398907 WHCVGHZJSWTHPG-LBPRGKRZSA-N 305.382 -0.522 0 50 DBAA CCN1CCN(Cc2cc(C(=O)N3CC[C@H](N)C3)no2)CC1 67489602 SKPDVZXBWVLOPE-LBPRGKRZSA-N 307.398 -0.015 0 50 DBAA CN1CCC2(CC1)CN(C(=O)c1c[nH]c(=O)cn1)CCN2C 67894338 GLLJXKBGISJKFD-UHFFFAOYSA-N 305.382 -0.378 0 50 DBAA COCC(=O)N1CCC[C@@H](C(=O)NCCn2nc(C)nc2C)C1 95377968 FAQGHVURCUFQJJ-CYBMUJFWSA-N 323.397 -0.104 0 50 DBAA O=C(CN1C(=O)CNC1=O)N[C@@H]1CCCN(c2cnccn2)C1 216420261 PCYFBYOXKVFVFQ-SNVBAGLBSA-N 318.337 -0.887 0 50 DBAA O=C(CN1CCN(c2ncccn2)CC1)NC[C@@H]1COCCO1 221377327 MBACLOVGDSTOJK-CYBMUJFWSA-N 321.381 -0.870 0 50 DBAA CN1CCN(C(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N3)cc2)CC1 667086677 ROGOZOAETYRBGD-ZDUSSCGKSA-N 316.361 -0.099 0 50 DBAA COc1cc(C(=O)N2CCN(CCn3cncn3)CC2)ncn1 933359781 PLRZFMTWTIPUSN-UHFFFAOYSA-N 317.353 -0.465 0 50 DBAA CC(=O)c1ccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)s1 1565506718 ARRVGOZRKZPALU-YUMQZZPRSA-N 303.361 -0.162 0 50 DBAA CCc1c(C)nn(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c1C 1565508222 QSUATFURAOHCNO-RYUDHWBXSA-N 315.395 -0.664 0 50 DBAA CCNc1ncc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@H]2NC(C)=O)cn1 1565529457 CDKIVUXJVYLLLQ-RNJOBUHISA-N 319.365 -0.070 0 50 DBAA CO[C@@H](C)C(=O)N[C@@H]1COC[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C 2325865968 WAANJXOFKYIPHO-QNWHQSFQSA-N 315.414 -0.393 0 50 DBAA NC(=O)COc1ccc(/C=c2/sc3n(c2=O)CCN=3)cc1 452683 VYFKIDJYJUGERQ-YRNVUSSQSA-N 303.343 -0.764 0 50 DBAA COCCCN(C(=O)c1c[nH]c(=O)[nH]c1=O)C1CCN(C)CC1 72138681 CQOMDTLITCKYPM-UHFFFAOYSA-N 324.381 -0.364 0 50 DBAA Cc1[nH]c2ncnn2c(=O)c1CCC(=O)N[C@@H](CO)C(C)C 230274343 WCIOQZGWDRRXHW-NSHDSACASA-N 307.354 -0.208 0 50 DBAA Cc1c[nH]cc(C(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)c1=O 331886928 DTIASNGVCSMTNL-GFCCVEGCSA-N 315.333 -0.048 0 50 DBAA CS(=O)(=O)NCCNC(=O)c1cc(F)ccc1OCCN 426485648 HONYKGPMCGXJQX-UHFFFAOYSA-N 319.358 -0.558 0 50 DBAA CN1C[C@H](NC(=O)Cc2ccc(OCCN)cc2)C[C@H]1CO 426716181 STMHJZOIHCXTAN-KGLIPLIRSA-N 307.394 -0.252 0 50 DBAA Cc1cnc(C(=O)NC2CN(C(=O)c3cnc(O)n3C)C2)cn1 990125237 UMESFJGLAQAVAX-UHFFFAOYSA-N 316.321 -0.521 0 50 DBAA CS(=O)(=O)CCN1CC[C@H](Nc2ncccn2)[C@@H](O)C1 1565505731 ZUCOWEVQRYCKGI-QWRGUYRKSA-N 300.384 -0.632 0 50 DBAA Cn1nc2n(c1=O)C[C@H](C(=O)N1CCC(C3(O)CC3)CC1)CC2 1772804590 RHQIDSSAVJVOME-LLVKDONJSA-N 320.393 -0.092 0 50 DBAA CN(C)C[C@H]1CCN(c2ncnc3c2ncn3C[C@H](O)CO)C1 2325815216 SYZZTAQBQVEVIF-NEPJUHHUSA-N 320.397 -0.433 0 50 DBAA CC(=O)c1ccc(OCC(=O)N2CCNC(=O)[C@H]2CCO)cc1 19537787 RBQLQELHOMAXJY-CQSZACIVSA-N 320.345 -0.023 0 50 DBAA COC(=O)c1c(CS(C)(=O)=O)[n+]([O-])c2ccccc2[n+]1[O-] 44123014 RMVIJFANAGITNY-UHFFFAOYSA-N 312.303 -0.562 0 50 DBAA O=C(O)[C@H]1CC(=O)N(CCn2[nH]c(=O)c3ccccc3c2=O)C1 65383314 ANPWRWQNRFNEOJ-VIFPVBQESA-N 317.301 -0.377 0 50 DBAA C[C@@]1(O)CCN(C(=O)c2n[nH]c(=O)c3ccccc23)C[C@@H]1O 96136569 ZNEWTUPSWZXIIK-XHDPSFHLSA-N 303.318 -0.119 0 50 DBAA CCO[C@H](C)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C 298380281 BSZZZMKRDVDEOY-MRVPVSSYSA-N 306.322 -0.004 0 50 DBAA NC(=O)[C@@H](O)C1CCN(C[C@@H](O)COc2ccccc2)CC1 299751129 PQITYJUIDUHRHM-HIFRSBDPSA-N 308.378 -0.016 0 50 DBAA CN(C)C(=O)c1nc(CSc2nnc(CCN)n2C)no1 534651800 WEJHICJPBWGQGB-UHFFFAOYSA-N 311.371 -0.307 0 50 DBAA CCN1C[C@H](NC(=O)Cc2c(C)nc(O)nc2O)[C@@H](OC)C1 534661256 OQYJGTZBIXIEJA-QWRGUYRKSA-N 310.354 -0.426 0 50 DBAA CCN(Cc1noc(C)n1)C(=O)[C@H]1CCCN(CC(N)=O)C1 952963873 LJOZWCUOAHEWNA-NSHDSACASA-N 309.370 -0.076 0 50 DBAA COCCC(=O)N1CCN(C(=O)[C@@H]2CCCc3nn[nH]c32)CC1 1385047989 WRRPTRMYLXQYLC-LLVKDONJSA-N 321.381 -0.068 0 50 DBAA O=C1NC[C@H]2CN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]12 2356151202 XBHRTBUNNJOMBB-VHSXEESVSA-N 307.329 -0.366 0 50 DBAA Cn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CO)CC1 92065194 OZOLUVWIASJGTI-UHFFFAOYSA-N 304.354 -0.242 0 50 DBAA O=C(NCCc1nn[nH]n1)[C@]12CNC[C@H]1CN(C1CCCC1)C2 209803745 PSJDYHJVTNDOEV-NHYWBVRUSA-N 319.413 -0.678 0 50 DBAA O=C(c1cncc(=O)[nH]1)N1CCN(CC2CC2)[C@H](CCO)C1 426719767 AMRTUYFLCHSIJE-GFCCVEGCSA-N 306.366 -0.311 0 50 DBAA C[C@@H]1CCN(C(=O)NCCN2C(=O)CNC2=O)C[C@@H]1C(=O)O 579948557 LXWUYRGYYWNSRB-BDAKNGLRSA-N 312.326 -0.710 0 50 DBAA Cn1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c(O)nc1=O 1073371249 JAXYSSKZFDTPTB-BDAKNGLRSA-N 307.306 -0.331 0 50 DBAA O=C(c1cccc(O)n1)N1CC[C@@H](O)[C@@]2(CCCNC2=O)C1 1857706709 OECSYOGWEXXKGL-IAQYHMDHSA-N 305.334 -0.110 0 50 DBAA CN(C)C(=O)CC(=O)NCCCCCC(=O)NCCC(=O)O 1875298903 RLDUZXNNHYGUIH-UHFFFAOYSA-N 315.370 -0.268 0 50 DBAA O=C1C[C@@H]2C(=O)NCCN2C(NC(=O)c2ccc(F)cc2)=N1 1430614 GJZUVWMZQXQELO-SNVBAGLBSA-N 304.281 -0.358 0 50 DBAA CCOC(=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 2831861 IUAAEOIZASMSEP-UHFFFAOYSA-N 300.336 -0.444 0 50 DBAA Cn1c(=O)c2[nH]c(N3CCC[C@H](C(=O)O)C3)nc2n(C)c1=O 4818582 ILAVTQBRSKOFHV-ZETCQYMHSA-N 307.310 -0.739 0 50 DBAA CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H](C(=O)O)C1 162190401 JLTYFDZGRRLPDJ-NXEZZACHSA-N 304.368 -0.266 0 50 DBAA CN1CCO[C@H]2CCN(S(=O)(=O)c3ccnn3C)C[C@H]21 253394406 GQFWJHJBHCATQD-MNOVXSKESA-N 300.384 -0.486 0 50 DBAA O=C(CN1CSCC1=O)Nc1ccc2c(c1)B(O)OCC2 585124339 XRLWHYPNQPXSSH-UHFFFAOYSA-N 306.152 -0.582 0 50 DBAA CCC(CC)(C(=O)O)C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1OC 663127510 MKWIIUWJDMTOQL-IUCAKERBSA-N 307.368 -0.194 0 50 DBAA CN(C)[C@H]1CN(S(=O)(=O)N2CCC(C)(C)CC2)C[C@@H]1O 823730197 VIMRTLWLUVTXMD-RYUDHWBXSA-N 305.444 -0.040 0 50 DBAA O=S(=O)(C[C@@H]1COCCO1)N1CCC2(CCNCC2)C1 828388553 ILKPBEIYBNNWQR-LBPRGKRZSA-N 304.412 -0.193 0 50 DBAA C[C@H]1C[C@H](NC(=O)Cn2cnc3c(O)nc(N)nc32)CCO1 1221010902 SVCFUEDSVJKAIT-JGVFFNPUSA-N 306.326 -0.202 0 50 DBAA Cn1ccnc1CCN1CCCN(C(=O)Cn2cnnn2)CC1 1772809674 ZUGMPVQXPZUZTF-UHFFFAOYSA-N 318.385 -0.816 0 50 DBAA COc1nscc1S(=O)(=O)Nc1cnn(CC(N)=O)c1 1875348148 YSFLATLOXCVQCA-UHFFFAOYSA-N 317.352 -0.366 0 50 DBAA CO[C@H](CN1[C@@H](C)C(=O)N(C)S1(=O)=O)[C@@H]1CCCOC1 2325794819 SEHFUHRBYWXDHU-HBNTYKKESA-N 306.384 -0.165 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1Cc1ccc(-n2cncn2)cc1 67605877 DLYCZKFQUOBYQH-OCCSQVGLSA-N 300.366 -0.085 0 50 DBAA Cn1cc(S(=O)(=O)NC2(C(=O)O)CCC2)cc1C(N)=O 164921918 WXDOUAJVPGLRNU-UHFFFAOYSA-N 301.324 -0.590 0 50 DBAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCC[C@@H](c2ncn[nH]2)C1 215098129 JBJFESBGRWSZGW-SECBINFHSA-N 318.337 -0.562 0 50 DBAA O=C1CCN(c2cc([C@@H]3CCOC3)nc(NCCO)n2)CCN1 299782902 UFJNWDNVNDJVEW-LLVKDONJSA-N 321.381 -0.289 0 50 DBAA CN1CC[C@@H]2OCCN(C(=O)c3cc(C(N)=O)cn3C)[C@H]2C1 408040693 JBUMOKXMURYKTM-STQMWFEESA-N 306.366 -0.331 0 50 DBAA CN(C)C1(CNC(=O)c2c[nH]nc2-n2cnnn2)CCOCC1 426360116 HZGANPXYTPCAMU-UHFFFAOYSA-N 320.357 -0.774 0 50 DBAA CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(C)C(=O)C2)C1 584907035 KXBGCMRDMYIHSG-LLVKDONJSA-N 317.411 -0.651 0 50 DBAA CS(=O)(=O)N1CCC[C@H]1C(=O)N1CC[C@@](F)(C(=O)O)C1 767213234 CXOZLHTUVNQIMT-KWQFWETISA-N 308.331 -0.564 0 50 DBAA CCn1ccnc1C(=O)N1CC(N2C[C@@H](C(=O)NC)CC2=O)C1 823813593 PDNVXQHHAAVVSG-JTQLQIEISA-N 319.365 -0.678 0 50 DBAA NS(=O)(=O)c1ccc(C(=O)N2CC[C@H](O)[C@H](CO)C2)cc1 1362591463 PAABSUNNUABZEN-JQWIXIFHSA-N 314.363 -0.851 0 50 DBAA C[C@H](C(=O)N1C[C@H](O)C[C@H]1C(N)=O)n1ccc(C(F)(F)F)n1 1362962138 WOAHKRKZXLKKFP-PRJMDXOYSA-N 320.271 -0.090 0 50 DBAA COCCCn1cnnc1CNC(=O)[C@@H]1CCc2ncnn2C1 1857696459 BDZYPBUYLGHWKV-LLVKDONJSA-N 319.369 -0.215 0 50 DBAA NS(=O)(=O)C[C@H]1CCN(C(=O)c2ccn3ncnc3c2)C1 1857697266 MOKJJAZYDZOMAJ-VIFPVBQESA-N 309.351 -0.520 0 50 DBAA CN1C[C@H](CNC(=O)C(=O)Nc2cnn3cccnc23)CC1=O 2325818799 ZYBJDQVZIRWTDL-VIFPVBQESA-N 316.321 -0.738 0 50 DBAA C[C@H](NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)O 1576091 VWPKWOHWTBYMEQ-ONGXEEELSA-N 310.306 -0.137 0 50 DBAA O=C(CCn1c(=O)[nH]c2ccccc21)N1CC[C@H](O)[C@@H](O)C1 72151286 PUNYAHHSGLXUFH-STQMWFEESA-N 305.334 -0.326 0 50 DBAA Cc1nnnn1CCCn1ncc(N2CC[C@H](CN)C2)cc1=O 72154688 OIKFDZWLXWFRBU-GFCCVEGCSA-N 318.385 -0.586 0 50 DBAA CCCCC(=O)N1CCN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21 77470369 PXNQPMJPMINPGG-MNOVXSKESA-N 318.395 -0.429 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCN(c2ccccc2)C(=O)C1 82148177 SEWIYVMGSNHWTJ-UHFFFAOYSA-N 316.317 -0.586 0 50 DBAA CCNC(=O)CN1CCN(C(=O)c2ccnc(OC)c2)CC1 91736790 ZLMTVRFYDBXYIT-UHFFFAOYSA-N 306.366 -0.016 0 50 DBAA Nc1ccnc(N2CCN(c3nc(CO)cs3)C[C@H](O)C2)n1 97547418 HGPNDTSUFITDQR-SNVBAGLBSA-N 322.394 -0.305 0 50 DBAA CCc1cc(CNC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)on1 219942249 CRWAOVIULAPIQF-NSHDSACASA-N 315.395 -0.028 0 50 DBAA Cc1cc(C(=O)NCCS(=O)(=O)N(C)C)c(=O)n(C)c1C 426361829 SEYBAXLVKCEBIT-UHFFFAOYSA-N 315.395 -0.377 0 50 DBAA CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)CC(=O)N(C)C)cn1 888093771 SBENPLVDFLHAKX-NWDGAFQWSA-N 310.354 -0.356 0 50 DBAA O=C(CN1CCCCCC1)N1C[C@H](O)[C@@H](N2CCOCC2)C1 952976950 VVSPLCLOYXTPLH-GJZGRUSLSA-N 311.426 -0.234 0 50 DBAA COc1cnc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)nc1 1529114973 WDVXOLNRCKUAPR-GXSJLCMTSA-N 316.383 -0.826 0 50 DBAA NC(=O)c1ccccc1OCC(=O)N1C[C@@H]2CNC(=O)C[C@@H]2C1 1775980606 FBHUKOKBRXFUTE-MNOVXSKESA-N 317.345 -0.241 0 50 DBAA CN(C)C/C=C/C(=O)NC[C@H]1CCC[C@@H]1NS(C)(=O)=O 1875375870 QQIJEUTVBUAKHN-XPMWWOIKSA-N 303.428 -0.062 0 50 DBAA Cc1nn(C)c(=O)c(C(=O)N2C[C@@H]3COCC[C@]3(N)C2)c1C 2325809230 SSABNWPXQNIVCY-ABAIWWIYSA-N 306.366 -0.413 0 50 DBAA NCCNC(=O)c1nc(Cn2cc(Br)cn2)no1 6658039 XAEWGDIDPBOGPK-UHFFFAOYSA-N 315.131 -0.235 0 50 DBAA CN(C)c1ncc(CN2CCN3C(=O)CNC(=O)[C@H]3C2)s1 65372974 ZGDVYACRIFCXNV-SNVBAGLBSA-N 309.395 -0.648 0 50 DBAA CSc1ncc(CNC(=O)CC[C@H]2NC(=O)NC2=O)n1C 91746224 FONAKGXAKXFTQO-MRVPVSSYSA-N 311.367 -0.254 0 50 DBAA O=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc(Cn2cnnn2)cc1 215851666 LHGPYBGWFCFOCS-LBPRGKRZSA-N 319.346 -0.238 0 50 DBAA C[C@H]1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)[C@@H]1C(=O)O 226859795 YCHJIWOGDIAUDX-ONGXEEELSA-N 318.395 -0.020 0 50 DBAA Cc1nc(S(=O)(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)cn1C 284918478 HERHSEFVPPXCRD-GHMZBOCLSA-N 312.395 -0.030 0 50 DBAA CNC(=O)c1ccc(C(=O)N(C)CC(=O)N2CCOCC2)cn1 330528909 YRPFYMNYIONMNP-UHFFFAOYSA-N 320.349 -0.628 0 50 DBAA NS(=O)(=O)c1cccnc1N1CCN([C@@H]2CCOC2)CC1 366845098 DHHDYXGNRPDQFF-LLVKDONJSA-N 312.395 -0.360 0 50 DBAA Cn1ccc(C(=O)NC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)n1 585125881 HWXKWXUWQSPSTK-UHFFFAOYSA-N 323.353 -0.375 0 50 DBAA CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(=O)on2C)C1 585131169 NPWQOHCZQGGOQG-SECBINFHSA-N 317.367 -0.022 0 50 DBAA CN1C(=O)NC2(CCN(C(=O)CCc3cn[nH]c3)CC2)C1=O 1465328864 XJTRJQXMBGJFKX-UHFFFAOYSA-N 305.338 -0.115 0 50 DBAA Cc1nn[nH]c1C(=O)N1CCC2(CC1)OCC[C@@](C)(O)[C@@H]2O 1704336250 HZOLZTPWUUNHMF-QWHCGFSZSA-N 310.354 -0.380 0 50 DBAA Cc1n[nH]c(C)c1S(=O)(=O)N1CC[C@]2(CNC(=O)CO2)C1 1772807723 SZTJIZDELYLZAH-LBPRGKRZSA-N 314.367 -0.694 0 50 DBAA Cn1cc(-n2nc(CC(N)=O)nc2CCc2ccnn2C)cn1 1772814344 UGOKXRDWDQLUTK-UHFFFAOYSA-N 314.353 -0.453 0 50 DBAA CN1CCN(S(=O)(=O)N2CCC(F)(F)CC2)[C@H](CN)C1 1875284245 SEYUOYSJDDSSEX-SNVBAGLBSA-N 312.386 -0.463 0 50 DBAA Cc1nc(N(C)C)ncc1C(=O)N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1940197171 WTYWDTWLZCYHRC-IRCOFANPSA-N 308.338 -0.892 0 50 DBAA C[C@]1(O)CC2(CCN(c3cc(O)nc(=N)[nH]3)CC2)OC[C@@H]1O 2356161426 VRJHHXNAPXMLBW-ZANVPECISA-N 310.354 -0.534 0 50 DBAA Cc1cn(CC(=O)N2C[C@@H](C)[C@](O)(C3CC3)C2)c(=O)[nH]c1=O 92046248 GPIYXCTUKWCEBQ-BMIGLBTASA-N 307.350 -0.536 0 50 DBAA Cn1cc([C@@H](NC(=O)C2=NNC(=O)CC2)[C@H]2C[C@H](O)C2)cn1 243893587 ASPLFZIGKWMIRJ-FWDPORAESA-N 305.338 -0.386 0 50 DBAA CNC[C@@H]1C[C@H](F)CN1C(=O)c1ccc(-n2cnnn2)cn1 655460977 ZWIZORSPKGXNCM-ONGXEEELSA-N 305.317 -0.171 0 50 DBAA CCC[C@](C)(N)C(=O)NC[C@@H](CN)NC(=O)[C@](C)(N)CCC 888096942 WXGKMVMOGXTQLV-BYCMXARLSA-N 315.462 -0.419 0 50 DBAA CCn1nc(C)c(CNC(=O)[C@@H]2CC(=O)N(C3CN(C)C3)C2)n1 952887859 KPQNOXXRULWUHQ-LLVKDONJSA-N 320.397 -0.615 0 50 DBAA O=C([C@@H]1CSCCS1)N1CCN2CCOC[C@@]2(CO)C1 952992675 ISWVNXDEEZVUNC-AAEUAGOBSA-N 318.464 -0.260 0 50 DBAA CC(C)c1ccc(C(=O)N2CC(=O)NC[C@H]2C(N)=O)c(O)n1 1875331276 BQUIBKNYCGPPLP-JTQLQIEISA-N 306.322 -0.664 0 50 DBAA CCOC(=O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1 2083248 ZOONJGSLKPDXCV-LBPRGKRZSA-N 324.333 -0.047 0 50 DBAA in-vitro O=C(NCCc1nnn[nH]1)[C@@]12CNC[C@@H]1CN(C1CCCC1)C2 65371759 PSJDYHJVTNDOEV-IAQYHMDHSA-N 319.413 -0.678 0 50 DBAA CC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)C[C@@H]1C(=O)O 138473258 SJUXSKMCWBAOPN-MRVPVSSYSA-N 308.356 -0.048 0 50 DBAA CC(=O)NC[C@@H]1CN(C(=O)[C@@H](N)Cc2ccccc2)CCO1 178136607 QIGCLRPMKBZYAA-CABCVRRESA-N 305.378 -0.080 0 50 DBAA O=C(NCCNc1nccc(C(F)(F)F)n1)[C@@H]1C[C@@H](O)CN1 238001517 MCNSGHDCZZSZNH-SFYZADRCSA-N 319.287 -0.254 0 50 DBAA N[C@H]1CC[C@@H](n2cc(C(=O)N3CCNC[C@H](O)C3)nn2)CC1 240662468 PLJUOBBNFYCBMD-TUAOUCFPSA-N 308.386 -0.873 0 50 DBAA O=C1CN(CC(=O)N[C@H](c2ccccn2)[C@H]2C[C@H](O)C2)C(=O)N1 244795950 RQGCHMLDVOHCAT-BHDSKKPTSA-N 318.333 -0.438 0 50 DBAA CCn1nccc1S(=O)(=O)N1C[C@H]2[C@@H](C1)OCCN2C 299751282 QEERXDINHQMPQG-WDEREUQCSA-N 300.384 -0.394 0 50 DBAA O=C([C@H]1COCCN1CC(F)F)N1CCC[C@@H](OCCO)C1 330786008 UWWFMPJTNPOPOC-VXGBXAGGSA-N 322.352 -0.048 0 50 DBAA COc1ccccc1CC(=O)N1CCN(C(=O)C(=O)O)CC1 396617626 AIRNWQDADJUQQX-UHFFFAOYSA-N 306.318 -0.007 0 50 DBAA CN1CCN(CC(=O)N[C@H]2COC[C@@H]2N2CCCCC2)C1=O 534635286 BUQQFCFZRFQUCC-STQMWFEESA-N 310.398 -0.277 0 50 DBAA Cc1nn(C)c(Cl)c1S(=O)(=O)NC[C@@H](O)CN(C)C 534672994 YBSLPDRFEJTGEB-MRVPVSSYSA-N 310.807 -0.417 0 50 DBAA Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCCNC(=O)C1 670472070 SCUVOBNDTOJYRU-UHFFFAOYSA-N 306.775 -0.107 0 50 DBAA CCn1nc(C)c(NC(=O)CN2C[C@H]3CNC[C@]3(CO)C2)c1C 1772804656 CLIOXUKEUXBXGJ-CZUORRHYSA-N 321.425 -0.028 0 50 DBAA N[C@@H]1CC[C@H](C(=O)NCc2nnnn2-c2ccccc2)C[C@H]1O 1857738011 NLRZLLGLLILETE-CYZMBNFOSA-N 316.365 -0.233 0 50 DBAA CN1CCc2[nH]nc(C(=O)N3CCC[C@](O)(CO)CC3)c2C1 72146470 NLJODJMYOCBIIR-OAHLLOKOSA-N 308.382 -0.253 0 50 DBAA O=C(CCCn1cnnn1)N1CCC(N2CCC[C@@H](O)C2)CC1 72454830 PWQBIBABAMRBSE-CQSZACIVSA-N 322.413 -0.099 0 50 DBAA O=C1CCC(CCC(=O)N[C@@H]2COCC[C@@H]2OCCO)=NN1 222731496 GZKHRUHVWONKJJ-NEPJUHHUSA-N 313.354 -0.685 0 50 DBAA C[C@H](O)CN1CCN(C[C@H](O)CN2C[C@H](C)O[C@@H](C)C2)CC1 248264671 CYZCTXFFPOVFLI-VGWMRTNUSA-N 315.458 -0.545 0 50 DBAA NC(=O)[C@H]1CCCN1CC(=O)NC(=O)NCc1ccccc1 301759910 IJFXPXWFXMRASD-GFCCVEGCSA-N 304.350 -0.038 0 50 DBAA CN1CC[C@@H]2OCCN(C(=O)CCn3cnccc3=O)[C@@H]2C1 329205292 XUKJHDDJJDXSAY-OLZOCXBDSA-N 306.366 -0.435 0 50 DBAA COc1cc(C(=O)N[C@H]2COC[C@H]2Oc2cnn(C)c2)nn1C 888093646 MKFQFGCMQCZNOC-NWDGAFQWSA-N 321.337 -0.262 0 50 DBAA Cc1cnc2nc(C(=O)N[C@]3(C(=O)O)C[C@@H](O)C3(C)C)nn2c1 2325849755 ZPIFCHOABMHRKJ-CLAHSXSESA-N 319.321 -0.223 0 50 DBAA O=C1N[C@@H](CO)C(=O)N2C[C@@H](NCc3cccc(F)c3)C[C@@H]12 14740572 CORIXVZTPCMMLI-AVGNSLFASA-N 307.325 -0.625 0 50 DBAA O[C@]1(CNCCc2n[nH]c(-c3cccnc3)n2)CNCCOC1 77505735 LSLQWPIWOJTNGU-OAHLLOKOSA-N 318.381 -0.650 0 50 DBAA CNCC(=O)N1CCN(Cc2nc(C3CC3)no2)C[C@H](O)C1 97547678 QBWSHCNNUQZNBA-NSHDSACASA-N 309.370 -0.829 0 50 DBAA N[C@H](CNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C1CC1 137527287 XRROCVXOLMOQNR-LLVKDONJSA-N 302.334 -0.457 0 50 DBAA Cc1cn(CC(=O)NC[C@@H](C)Oc2cccnc2)c(=O)[nH]c1=O 215527072 NXMYUFUWAINFER-LLVKDONJSA-N 318.333 -0.176 0 50 DBAA COC(=O)[C@]1(O)[C@H]2C=C[C@H]3C2C2[C@H]1C=C[C@H]2[C@]3(O)C(=O)OC 247837357 MREKMNNFCOLKQB-OROMIOJCSA-N 306.314 -0.341 0 50 DBAA CN(C)C1=NC2(CCN(CCn3cc[nH]c3=O)CC2)C(=O)N1 252478848 AVYKIYFILHTHIJ-UHFFFAOYSA-N 306.370 -0.942 0 50 DBAA COCCCNC(=O)[C@@H]1CC[C@H](C(=O)O)N1c1cnn(C)c1 630650783 QBRBFSRWFDSTHV-NWDGAFQWSA-N 310.354 -0.005 0 50 DBAA O=S(=O)(NC[C@@H](CO)Cc1ccccc1)N1CCNCC1 923616600 MABRUHGOYKBSJA-AWEZNQCLSA-N 313.423 -0.423 0 50 DBAA Cc1cn2c(n1)C[C@H](C(=O)NC/C=C/CNCC(N)=O)CC2 1321109502 JBXGRSSLNXWLLM-QAVQXKDTSA-N 305.382 -0.499 0 50 DBAA COC(=O)C1CC(S(=O)(=O)N2CCC(CC(N)=O)CC2)C1 1616038012 OFMKUCVNAGKTHX-UHFFFAOYSA-N 318.395 -0.145 0 50 DBAA CN(C)C[C@]12CNC[C@@H]1CN(C(=O)c1n[nH]c3c1COCC3)C2 1772712052 GMWRIUCAHVOQEP-BZNIZROVSA-N 319.409 -0.294 0 50 DBAA O=C1C[C@@H]2CN(C(=O)c3cc(N4CCOCC4)no3)C[C@@H]2CN1 1775980810 BKAYZJHFOSVPSH-MNOVXSKESA-N 320.349 -0.281 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1ccc3nn[nH]c3c1)C2 1875251011 QGHBGIOUWYGMDR-ZJUUUORDSA-N 301.306 -0.455 0 50 DBAA NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 1061693 ZRUZJERTTRBQND-UHFFFAOYSA-N 300.336 -0.428 0 50 DBAA O=C(c1ccoc1)N1CCN(CCn2cnnc2)C[C@H](O)C1 97578495 UTMNSQLTTJBFQW-ZDUSSCGKSA-N 305.338 -0.310 0 50 DBAA CN(C)[C@@H]1[C@@H](NC(=O)CCN(C)S(C)(=O)=O)[C@H]2CCO[C@H]21 223563716 URSJXAPIGDYKNW-GWNIPJSYSA-N 319.427 -0.898 0 50 DBAA COC(=O)[C@@]1(CO)N[C@@H](c2ccoc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 247820155 HSPHPNJBNWXBHW-QSDJMHMYSA-N 308.290 -0.941 0 50 DBAA CN1CC(=O)N(CCCC(=O)N2CCN3CCOC[C@@H]3C2)C1=O 371794929 JFIVWCZRTDETBJ-LBPRGKRZSA-N 324.381 -0.796 0 50 DBAA CNC(=O)[C@@H]1CCCN(C(=O)CCC(=O)N2CCOCC2)C1 408130509 VHJYITKTDFMVAN-GFCCVEGCSA-N 311.382 -0.390 0 50 DBAA CN(C)c1ccc(S(=O)(=O)N2C[C@H]3C(=O)NC(=O)[C@H]3C2)cc1 573774578 MKCMHRMVNWDODC-TXEJJXNPSA-N 323.374 -0.354 0 50 DBAA CN(C)c1ccncc1C(=O)N1CCC[C@@](O)(CC(N)=O)C1 644002705 SLZNMYOPGAXVIG-OAHLLOKOSA-N 306.366 -0.010 0 50 DBAA CO[C@@H]1CN(S(=O)(=O)N2CCC[C@H]2C)C[C@H]1c1cnn[nH]1 657145472 JYGIPIQWKNQZFW-JFGNBEQYSA-N 315.399 -0.052 0 50 DBAA CN1CCN(S(=O)(=O)N[C@@H](CO)c2ccc(F)cc2)CC1 828678640 YFZUQQQMTVIDJU-ZDUSSCGKSA-N 317.386 -0.059 0 50 DBAA Cc1nc([C@H]2CCCN(CC(N)=O)C2)n(-c2ccnn2C)n1 1772810162 JTKJFAGOFNOBAM-NSHDSACASA-N 303.370 -0.026 0 50 DBAA Cc1cnn(C)c1S(=O)(=O)N1C[C@H]2COC[C@H](CN2C)C1 1875240834 HFQQFMOUVITWFG-NEPJUHHUSA-N 314.411 -0.320 0 50 DBAA COCCn1ccnc1[C@@H]1CCCN(C(=O)CNC(N)=O)C1 92037129 LIMWHUSQXSIDLV-LLVKDONJSA-N 309.370 -0.096 0 50 DBAA O=C1NCCN2CCN(S(=O)(=O)CCc3ccncc3)C[C@H]12 106689011 NXSXSCJZCKRIAH-CYBMUJFWSA-N 324.406 -0.930 0 50 DBAA COc1ccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)NC(=O)[C@@H]23)c(OC)c1 227252793 IESSVKQDVYHAIA-WYUUTHIRSA-N 320.301 -0.310 0 50 DBAA CN1CC[C@@]2(CCN(C(=O)c3ccc(S(N)(=O)=O)nc3)C2)C1 329416035 DCGLMZLWRNYQLO-CQSZACIVSA-N 324.406 -0.103 0 50 DBAA O=C(NS(=O)(=O)C[C@H]1CCCO1)[C@@H]1CC(=O)N(C2CC2)C1 408428433 UQJYKATXJNDBDR-MWLCHTKSSA-N 316.379 -0.378 0 50 DBAA O=C(c1cc2n(c1)CCC2)N1CCN2CCS(=O)(=O)C[C@@H]2C1 1875310703 ZEZYIUXTQNYJJE-AWEZNQCLSA-N 323.418 -0.011 0 50 DBAA O=C(CN1CCOCC1)N[C@@H]1C[C@H](Cn2ccnc2)C[C@H]1O 1875403069 PITHLQHFSVJAJM-BFHYXJOUSA-N 308.382 -0.529 0 50 DBAA COCCN1CCC[C@]2(CCN(c3cc(=O)[nH]c(N)n3)C2)C1=O 95358377 RWTFXLDBUUZGGP-OAHLLOKOSA-N 321.381 -0.183 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)Cn2ncnn2)CCN(C2CCCC2)C1 97463677 KGIHKCBODDJVII-NSHDSACASA-N 322.369 -0.539 0 50 DBAA Cc1cc(C)n(CCCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)n1 221209600 ZBLPJCKPWQWBNW-VXGBXAGGSA-N 315.395 -0.446 0 50 DBAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2)O[C@H](CO)[C@H](O)[C@H]1O 245225877 XLMQIFNHFQBSND-CAEXGNQWSA-N 311.334 -0.682 0 50 DBAA O=C(CN1CCN(c2ncccn2)CC1)NC1(C(=O)O)CCC1 426656886 GFNXOAJHWWUMJM-UHFFFAOYSA-N 319.365 -0.278 0 50 DBAA CNS(=O)(=O)c1ccc(CN2C[C@H](O)[C@@H](CO)C2)cc1 660775730 SDIKNZZOQRWBQK-YPMHNXCESA-N 300.380 -0.620 0 50 DBAA Cn1cc(N2C[C@@H](C(=O)N3CCNC(=O)CC3)CCC2=O)cn1 931848538 FUHULTIVDRMRSQ-NSHDSACASA-N 319.365 -0.488 0 50 DBAA CCN1C[C@@H](C(=O)N2CC(=O)N(C)C2)[C@H](c2cn(C)cn2)C1 1614995987 SHVZWNMPLMVOKC-VXGBXAGGSA-N 305.382 -0.287 0 50 DBAA O=C(NC1CC1)[C@@H]1C[C@@H]2OCC[C@@H]2N1C(=O)CCn1cnnn1 1615548389 NWUNLHNMXJIIMU-SRVKXCTJSA-N 320.353 -0.900 0 50 DBAA O=C1N[C@H](CO)C(=O)N[C@H]1Cc1ccc(Br)cc1 1875318354 HADXAWBRDDIPRP-VHSXEESVSA-N 313.151 -0.033 0 50 DBAA CN(C(=O)Cn1c(O)nc2ccccc2c1=O)c1nc[nH]n1 1875331299 CWZCKPWHDLFBJH-UHFFFAOYSA-N 300.278 -0.117 0 50 DBAA O=C(NC[C@]1(O)CCCNCC1)c1cnc2sccn2c1=O 72142061 ZJCHZPJEBCDPEW-AWEZNQCLSA-N 322.390 -0.010 0 50 DBAA O=C(C1CCOCC1)N1CCN(c2cnccn2)C[C@H](O)C1 97805628 XDZYIFHJGHLSCB-ZDUSSCGKSA-N 306.366 -0.087 0 50 DBAA C=CCN1C[C@]2(C(=O)O)CN(C(=O)CCOCC)C[C@@H]2C1=O 215509869 DTCVRMNZYGQQCQ-ABAIWWIYSA-N 310.350 -0.029 0 50 DBAA CO[C@@H]1C[C@@H](CO)N(C(=O)Cn2nnc(-c3ccccc3)n2)C1 285107356 ULVLNMWVCGLMDK-QWHCGFSZSA-N 317.349 -0.052 0 50 DBAA Cc1cc(NC(=O)[C@@H](C)N2CCC[C@]3(C2)NC(=O)NC3=O)on1 333111778 FOOJWNQCROMICQ-YMTOWFKASA-N 321.337 -0.016 0 50 DBAA CC(C)[C@H](C(=O)O)N1CC[C@@H](NC(=O)c2cn(C)cn2)C1=O 343989051 PHKAFOCLQZWXFQ-MWLCHTKSSA-N 308.338 -0.140 0 50 DBAA CNC(=O)c1c(CS(C)(=O)=O)n(O)c2ccccc2[n+]1=O 526055758 XYCHMNJHFFVUPX-UHFFFAOYSA-O 312.327 -0.303 0 50 DBAA CCCn1cc(S(=O)(=O)NC[C@@H]2CN(C)C(=O)CO2)cn1 823033307 QDHJCXXEKQXSOJ-SNVBAGLBSA-N 316.383 -0.571 0 50 DBAA Nc1nc(N2C[C@H](O)[C@@H](N3CCCCC3)C2)c2nc[nH]c2n1 1506410846 YBELYUPFPYJYDO-UWVGGRQHSA-N 303.370 -0.030 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cc[nH]c2)C[C@H]1O 1529173358 VJTJVQJUJMHELG-WDEREUQCSA-N 301.368 -0.661 0 50 DBAA COc1nc(NC[C@@H]2CN(S(C)(=O)=O)CCO2)ncc1F 1772706977 YOPATCKYDZBKOL-MRVPVSSYSA-N 320.346 -0.303 0 50 DBAA O=C(O)CNC(=O)CN1C(=O)c2ccc(C(=O)O)cc2C1=O 2287851 DDUYJGWCLGNKIT-UHFFFAOYSA-N 306.230 -0.818 0 50 DBAA O=C(O)[C@@H]1O[C@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O 2569718 KUYNOZVWCFXSNE-DIACKHNESA-N 309.274 -0.561 0 50 DBAA CN1CCN2C[C@@H](NC(=O)c3nnc4n3CCCC4)C[C@H]2C1 67773238 IJDPNPPVTMMDMO-RYUDHWBXSA-N 304.398 -0.268 0 50 DBAA CN(CCO)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1 72174626 NDZYJNMNTXSJSJ-CQSZACIVSA-N 305.378 -0.172 0 50 DBAA COc1cc(C(=O)N2C[C@H](CO)[C@H](CN(C)CCO)C2)ccn1 91933777 FSRANIWXVZOLMJ-ZIAGYGMSSA-N 323.393 -0.305 0 50 DBAA Cc1nn(C)cc1NC(=O)CN1CCN(S(C)(=O)=O)CC1 244626683 FQOWVXSCWMCPFO-UHFFFAOYSA-N 315.399 -0.756 0 50 DBAA CSCC[C@H](NC(C)=O)C(=O)N[C@@H]1C[C@@H](C(=O)O)N(C)C1 426371223 YIMQBWHQQLWGPS-VWYCJHECSA-N 317.411 -0.482 0 50 DBAA CN(C)c1ccnc(C(=O)N2CCC[C@@](O)(CC(N)=O)C2)c1 643999591 IMAFJWHRHWMLDT-OAHLLOKOSA-N 306.366 -0.010 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1C(=O)c1cnc(N(C)C)cn1 644061946 ZIVOINKSYDXAHL-OAHLLOKOSA-N 321.381 -0.090 0 50 DBAA CO[C@@H]1CS(=O)(=O)[C@@H]2CN(C(=O)CCc3cn[nH]c3)C[C@H]12 685940911 ZMVFWOWKGVOVTM-IJLUTSLNSA-N 313.379 -0.387 0 50 DBAA CCC[C@H]1COC[C@H]2CN(C(=O)CCn3cnnn3)CCN12 1857733182 YSBXKUDIRAHDFU-QWHCGFSZSA-N 308.386 -0.225 0 50 DBAA Cc1cc(=O)n(CCC(=O)N2CCN[C@H](c3cn[nH]c3)C2)cn1 1875284951 WTUJVJYBIZGVGX-ZDUSSCGKSA-N 316.365 -0.162 0 50 DBAA O=C([C@H]1CCS(=O)(=O)N1)N1CC(CO)(c2ccccc2)C1 1875391904 JPXUGBCTWXNPKZ-GFCCVEGCSA-N 310.375 -0.549 0 50 DBAA COCCNC(=S)N1CCN(C(=S)NCCOC)CC1 2752139 XNICQIKWUWOFJO-UHFFFAOYSA-N 320.484 -0.354 0 50 DBAA CCc1n[nH]cc1C(=O)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 92097000 HUJDLXQLRURDNL-CHWSQXEVSA-N 322.409 -0.015 0 50 DBAA Cn1cc(/C=C/C(=O)N2CCC[C@H](C(=O)O)C2)c(=O)n(C)c1=O 268950787 STVCJFJIGDCYCJ-QRGHLMKCSA-N 321.333 -0.580 0 50 DBAA CCS(=O)(=O)NCCN1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 299746649 YWCAZCCAVCCICZ-HTQZYQBOSA-N 317.333 -0.479 0 50 DBAA CCc1noc(CCNC(=O)N2C[C@H]3C(=O)N(C)C(=O)[C@H]3C2)n1 426584043 PZKUMINUAUOYRU-DTORHVGOSA-N 321.337 -0.569 0 50 DBAA CCCn1nccc1S(=O)(=O)NC[C@H]1CN(C)CCO1 534650562 GVUGZXJYQJPASH-NSHDSACASA-N 302.400 -0.098 0 50 DBAA COCCn1cnnc1CN(C)C(=O)[C@@H](C)N1CCOCC1 584898944 UKLJVNSJXXAURK-GFCCVEGCSA-N 311.386 -0.396 0 50 DBAA COC[C@@]1(C(=O)O)CCCN1C(=O)Cn1ccc(O)nc1=O 818314017 TZTVELZHDWNJNQ-CYBMUJFWSA-N 311.294 -0.959 0 50 DBAA CCc1noc(CCNC(=O)[C@@H]2CCCN(CC(N)=O)C2)n1 952970783 BBHNIPNCGCGOKW-SNVBAGLBSA-N 309.370 -0.512 0 50 DBAA CN(CCNC(=O)CCN1CCCCCC1=O)S(C)(=O)=O 952989396 QRSZRDFSAWFHBA-UHFFFAOYSA-N 319.427 -0.213 0 50 DBAA C[C@H]1[C@@H](NC(=O)c2nc3ncc(CCO)cn3n2)CCN1C 1363520944 DLPIIRJBOVOVHL-ONGXEEELSA-N 304.354 -0.519 0 50 DBAA CN(Cc1nc(C(F)(F)F)no1)[C@H]1CS(=O)(=O)C[C@@H]1O 1565530903 KZVUAKZACKCYQU-WDSKDSINSA-N 315.273 -0.322 0 50 DBAA CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1cnn3ccn(C)c13)C2 1875247913 ULHSRFDFBJESPR-MNOVXSKESA-N 317.349 -0.398 0 50 DBAA CN(Cc1ccoc1)C(=O)NS(=O)(=O)CCS(C)(=O)=O 1875330963 JNVWSIFFMISTJC-UHFFFAOYSA-N 324.380 -0.205 0 50 DBAA O=C(CCn1cnccc1=O)N1C[C@H]2CCOC[C@@]2(C(=O)O)C1 2325805321 AQBJSOOMCBPRNP-ABAIWWIYSA-N 321.333 -0.417 0 50 DBAA Cc1cnn(CC(=O)N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)c1 2356156098 RHFYZCPJGOVCJM-JSGCOSHPSA-N 309.366 -0.305 0 50 DBAA CC(C)C[C@H]1C(=O)NCCN1Cc1cn(C)c(=O)n(C)c1=O 188910738 IXUPPKXQBRAWSP-LBPRGKRZSA-N 308.382 -0.570 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(C(=O)NCc2ccco2)CCO1 276035274 RQRGUDGMPIZMGU-LBPRGKRZSA-N 310.354 -0.393 0 50 DBAA CC[C@H](C)[C@H](NS(C)(=O)=O)C(=O)N1CC[C@H](C(=O)O)C1 299743021 LPIGGZVOKFGJOX-GUBZILKMSA-N 306.384 -0.117 0 50 DBAA CC(C)C(=O)N1CCC[C@@H](NS(=O)(=O)N2CCOCC2)C1 534586285 UNTACWPVFRVSKB-GFCCVEGCSA-N 319.427 -0.200 0 50 DBAA C[C@H](CCNS(=O)(=O)c1cn[nH]c1)N1CCN(C)CC1 534647297 GBJXRSHKDXPTOC-LLVKDONJSA-N 301.416 -0.286 0 50 DBAA CCO[C@H]1CN(C)C[C@@H]1NC(=O)Cc1c(C)nc(O)nc1O 584895800 KUPABNRKKTVAHP-QWRGUYRKSA-N 310.354 -0.426 0 50 DBAA CN1CCCC[C@@H]1CN1CCN(C(=O)CCc2nn[nH]n2)CC1 631141623 VYORWUZEVUVQRE-CYBMUJFWSA-N 321.429 -0.239 0 50 DBAA CN(C(=O)CCn1ccnn1)[C@H]1COC[C@H]1Oc1cnn(C)c1 888078509 XPOBJXVSYFVBKT-QWHCGFSZSA-N 320.353 -0.294 0 50 DBAA CNC(=O)c1cc(=NC[C@H]2CCN(S(C)(=O)=O)C2)cc[nH]1 892956459 RXJXSLFQXNSDFQ-SNVBAGLBSA-N 312.395 -0.444 0 50 DBAA O=C1NC(=O)[C@@H](CC(=O)N2CCc3[nH]nc(C4CC4)c3CC2)N1 1857679765 UOMOAGRWXLLXNG-LLVKDONJSA-N 317.349 -0.188 0 50 DBAA CCc1n[nH]c(SCC(=O)NCCS(=O)(=O)NC)n1 55133128 YIMSZJXWPQJINQ-UHFFFAOYSA-N 307.401 -0.875 0 50 DBAA O=C(c1cccnc1)N1CCC(N2CCNC[C@@H](O)C2)CC1 97243810 YTEAOFPKJUNLHN-OAHLLOKOSA-N 304.394 -0.048 0 50 DBAA CCOC[C@H](O)CN1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 229828787 TVKDATAMEPCXOL-BMFZPTHFSA-N 313.442 -0.132 0 50 DBAA CC(=O)N1CCN(C(=O)[C@@H](C)Sc2nnc(O)n2C)CC1 408124573 VNXSTAKMUOZZHD-MRVPVSSYSA-N 313.383 -0.308 0 50 DBAA CS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CNCCO2)s1 580314319 MCWZHPUOGKTMKI-QMMMGPOBSA-N 304.393 -0.130 0 50 DBAA COC[C@@]1(C(=O)N2CCN(Cc3nccn3C)CC2)CCNC1 645944159 SYUBHORIRCPOSV-MRXNPFEDSA-N 321.425 -0.310 0 50 DBAA CCOC1CC(C(=O)N2Cc3nnc(C)n3C[C@H]2C(=O)NC)C1 818366085 ARQSZCBSSIHABB-MCIGGMRASA-N 321.381 -0.142 0 50 DBAA CN1CCC(CNS(=O)(=O)c2cn[nH]c2)(N(C)C)CC1 823759502 PJKHBASSTXZHOS-UHFFFAOYSA-N 301.416 -0.286 0 50 DBAA O=C(N1CCCS(=O)(=O)CC1)[C@]12CNC[C@H]1CCOC2 1615616250 YWMLDRSYGWJELE-YPMHNXCESA-N 302.396 -0.740 0 50 DBAA O=C(N[C@@H]1CN(CCn2cnnc2)CC[C@@H]1O)C1CCOCC1 1857672265 NTVYKPSLRAHKNU-KGLIPLIRSA-N 323.397 -0.744 0 50 DBAA Cc1nn(C)c(C)c1CCC(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2 1857735894 JMGWKOPCQBOKJM-OLZOCXBDSA-N 320.393 -0.057 0 50 DBAA Cn1ncc2ncc(C(=O)N[C@H]3CO[C@@H]4[C@H](O)CO[C@H]34)cc21 2356165228 YXYKYMSKYAUJQY-WKSBVSIWSA-N 304.306 -0.775 0 50 DBAA Cn1c(N2CCC[C@]3(CCOC3)C2)nc2c1c(=O)[nH]c(=O)n2C 95501029 BAEQWZQSQSISJI-HNNXBMFYSA-N 319.365 -0.033 0 50 DBAA NC(=O)c1ncn([C@H]2CCCN(C(=O)NC[C@@H]3CCCO3)C2)n1 299740129 WDPRIOXYVVIDFP-QWRGUYRKSA-N 322.369 -0.098 0 50 DBAA O=C(CN1CC(=O)N(CC(F)(F)F)C1)N1CCN=C(O)C1 330186829 SLCJBGSJQNEILN-UHFFFAOYSA-N 308.260 -0.551 0 50 DBAA O=C(c1cnc(O)[nH]1)N1CCCO[C@H](CN2CCOCC2)C1 584899644 OPAQHGITPYKZGQ-LLVKDONJSA-N 310.354 -0.321 0 50 DBAA COCCn1cc(NC(=O)CN2CCCC[C@H](O)C2=O)cn1 644315995 CKRRGPUBQXXYTD-LBPRGKRZSA-N 310.354 -0.159 0 50 DBAA CO[C@H]1CN(Cc2ccc(CN(C)S(C)(=O)=O)o2)C[C@@H]1O 670452952 MEEHWTOGFCIJIW-STQMWFEESA-N 318.395 -0.138 0 50 DBAA O=C1CO[C@@]2(CCN(C(=O)c3nnc4n3CCCC4)C2)CN1 1772815808 XXHFOTVSTRKKMV-AWEZNQCLSA-N 305.338 -0.655 0 50 DBAA CN(C)c1cnc(CNC(=O)c2cc(C(N)=O)ccn2)cn1 2325873264 ALRMTDTUDSYBRV-UHFFFAOYSA-N 300.322 -0.034 0 50 DBAA Cc1cc(C(=O)N2CCC(O)(CO)CC2)n(CCN(C)C)n1 67869121 NJSVCLJMFPLEBP-UHFFFAOYSA-N 310.398 -0.287 0 50 DBAA Cc1nc(C2CCN(C(=O)[C@@H]3CN(C)C(=O)N3)CC2)cc(=O)[nH]1 95365821 LCEDYPUGWXKXOX-LBPRGKRZSA-N 319.365 -0.192 0 50 DBAA Cc1nc(CCNC(=O)C[C@@H]2NC(=O)NC2=O)nc2c1CCC2 215230373 IAYFYAKRPSCMTG-NSHDSACASA-N 317.349 -0.469 0 50 DBAA Cc1nc(O)nc(O)c1CC(=O)N[C@H]1COC2(CCNCC2)C1 1506416517 GWBAXJFPXPJANG-SNVBAGLBSA-N 322.365 -0.234 0 50 DBAA CN(CC(=O)N[C@H]1CCOC[C@@H]1OCCO)Cc1ccncc1 1565514010 KNGOKGDFGJPQOA-GJZGRUSLSA-N 323.393 -0.204 0 50 DBAA COc1ncc(C(=O)N[C@H]2CCOC[C@@H]2OCCN(C)C)cn1 1565517051 UHSDAJUHCUIYRO-STQMWFEESA-N 324.381 -0.049 0 50 DBAA CC(C)Oc1cc(N2C[C@@H]3CNC[C@]3(C(=O)O)C2)nc(N)n1 1565526748 WMTDOSGNRZLETJ-XPTSAGLGSA-N 307.354 -0.044 0 50 DBAA Cn1c(CO)nnc1C1CCN(C(=O)[C@H]2C[C@@H](N)[C@H](O)C2)CC1 1857741554 YBZOGXHREGECGC-QJPTWQEYSA-N 323.397 -0.888 0 50 DBAA O=C(N1CCOCC1)C(F)(F)S(=O)(=O)N1CCOCC1 1197844 YOCMLYWEMSKBMA-UHFFFAOYSA-N 314.310 -0.900 0 50 DBAA CN1CCN(c2cc3c(cc2N)n(C)c(=O)c(=O)n3C)CC1 67630754 BEFYADMITFHNNH-UHFFFAOYSA-N 303.366 -0.429 0 50 DBAA CCN1CCO[C@@H](C(=O)N2CCN(c3cnn(C)c3)C(=O)C2)C1 177829863 YKAXRKTUVUEWAK-CYBMUJFWSA-N 321.381 -0.684 0 50 DBAA Cc1cc(C)n([C@@H]2CCN(C(=O)c3cn(C)c(=O)[nH]c3=O)C2)n1 222462926 UNWKUPZCVAHLKJ-LLVKDONJSA-N 317.349 -0.026 0 50 DBAA Cc1nn(C)c(C)c1[C@@H](C)NC(=O)c1cn(C)c(=O)[nH]c1=O 223321204 ZKCFLZAQCABYLQ-SSDOTTSWSA-N 305.338 -0.085 0 50 DBAA COCCCNC(=O)[C@H]1CC[C@@H](C(=O)O)N1c1cnn(C)c1 630650774 QBRBFSRWFDSTHV-NEPJUHHUSA-N 310.354 -0.005 0 50 DBAA COC[C@]1(C(=O)N2CCN(Cc3nccn3C)CC2)CCNC1 645944158 SYUBHORIRCPOSV-INIZCTEOSA-N 321.425 -0.310 0 50 DBAA CN(C[C@@H]1CCCN(CCO)C1)S(=O)(=O)N1CCCC1 828760441 OPMTVAIVYNNPOH-ZDUSSCGKSA-N 305.444 -0.037 0 50 DBAA Cc1noc([C@]2(C(F)(F)F)CCN(C(=O)C3(O)CNC3)C2)n1 952892749 CDZLRXBCUFOOCF-JTQLQIEISA-N 320.271 -0.255 0 50 DBAA Cc1c[nH]nc1CNS(=O)(=O)N1CCC2(CC1)OCCO2 1775987828 SGAHQSSVEDLNIE-UHFFFAOYSA-N 316.383 -0.109 0 50 DBAA Cc1ccc(C(=O)NCC(=O)N2CC3(C2)NC(=O)NC3=O)cc1 1875328205 FMQYXSSALMWHHT-UHFFFAOYSA-N 316.317 -0.855 0 50 DBAA O=C1NCC(=O)N2CCN(C(=O)CCc3ccsc3)C[C@H]12 65372626 SLVCFHZZYLETEO-LLVKDONJSA-N 307.375 -0.150 0 50 DBAA COCCN1C[C@@H](C(=O)N2CCC(n3ccnn3)CC2)CC1=O 163368242 JQVQBEGLCGHMFB-LBPRGKRZSA-N 321.381 -0.064 0 50 DBAA CCN(Cc1nnnn1CC1CCOCC1)[C@H]1CCNC1=O 333365263 YAFOBGFVTRCDKH-LBPRGKRZSA-N 308.386 -0.190 0 50 DBAA Cn1ncnc1[C@@H]1COCCN1C(=O)c1cc2n(n1)CCO2 365640673 CIILKDXBKXNGBU-JTQLQIEISA-N 304.310 -0.382 0 50 DBAA CCN(CC)S(=O)(=O)CC(=O)N1C[C@@H](F)C[C@H]1CNC 375069889 CWXABWKBMWGLKV-QWRGUYRKSA-N 309.407 -0.184 0 50 DBAA O=C(c1cnn2c1CCC2)N1CCC[C@@H](N2CCNCC2=O)C1 583563782 ATFVBHBMIJFQKE-GFCCVEGCSA-N 317.393 -0.134 0 50 DBAA CC[C@H](C)[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)n1cnnn1 888089661 VSEKYNFVUQUAPC-IVZWLZJFSA-N 301.372 -0.436 0 50 DBAA CCCCCN(CCO)C(=O)C(=O)NCC(=O)N(CC)CC 1775988429 JTGANSINHPUVJG-UHFFFAOYSA-N 315.414 -0.018 0 50 DBAA CN(CCNC(=O)C12CC(F)(C1)C2)C(=O)[C@@H](O)c1ccnn1C 2325829866 UWHAJAJIKVGXHA-QGLTVNCISA-N 324.356 -0.080 0 50 DBAA O=C1CC[C@H](C(=O)N2CCCO2)CN1CCN1CCOCC1 19223218 JYYFBTZGQDTIRR-ZDUSSCGKSA-N 311.382 -0.279 0 50 DBAA CNc1cc(C(=O)N2CCN(CC(=O)O)C[C@H](O)C2)ccn1 97610175 FKJGTAKRKQCUKZ-NSHDSACASA-N 308.338 -0.673 0 50 DBAA CCCN1C(=O)N[C@@H](CC(=O)NCCc2ccnn2C)C1=O 216048361 ZMJDFGIGNHBEPV-NSHDSACASA-N 307.354 -0.201 0 50 DBAA Cc1cc(=O)[nH]c(NCCNC(=O)[C@@H](C)Cn2cncn2)n1 222253835 QRCHBHMKCSQMCD-VIFPVBQESA-N 305.342 -0.466 0 50 DBAA COC(=O)c1cn(CCNC(=O)N2C[C@H](C)O[C@H](C)C2)nn1 242147514 WSJJERCNWUHTQL-AOOOYVTPSA-N 311.342 -0.117 0 50 DBAA CNC(=O)C1CN(C(=O)[C@](C)(O)Cn2c(C)cccc2=O)C1 280353501 QZATXNBFRGHPFI-OAHLLOKOSA-N 307.350 -0.888 0 50 DBAA Cc1cc(=O)n(CCN2Cc3cnn(CCO)c3C2)c(O)n1 299768003 DXMYRJWXAHQACL-UHFFFAOYSA-N 305.338 -0.538 0 50 DBAA C[C@@H]1CCN(S(=O)(=O)N2CCN(CC(C)(C)O)CC2)C1 408132177 IOXIHGYSQXKGTN-GFCCVEGCSA-N 305.444 -0.039 0 50 DBAA CC1(C)O[C@@H]2[C@@H](n3cnc4c3NCNC4=O)O[C@@H](CO)[C@H]2O1 504700929 XGAAZRIVDCTFDD-CIPNSKCISA-N 310.310 -0.594 0 50 DBAA Cc1ccc(NC(=O)CCNC(=O)Cn2[nH]nnc2=N)c(C)c1 670454391 MGOXUDWRKMSWKI-UHFFFAOYSA-N 317.353 -0.152 0 50 DBAA CCN1CCC(CNC(=O)CCS(C)(=O)=O)(N(C)C)CC1 952984821 BNRGMZMWNGNREI-UHFFFAOYSA-N 319.471 -0.047 0 50 DBAA C[C@H]1CN(S(=O)(=O)C2CC2)CCN1S(=O)(=O)C1CC1 122822194 FSGHOADCSKOKFG-VIFPVBQESA-N 308.425 -0.023 0 50 DBAA CC(=O)c1cn(CC(=O)NC[C@H]2CCCO2)c(=O)n(C)c1=O 268173325 UEIYESHQMZDXSK-SNVBAGLBSA-N 309.322 -0.955 0 50 DBAA Cn1ccnc1CN1CCN(C(=O)N[C@H]2COC[C@@H]2O)CC1 534576215 PKAOFSNMGYGMBU-RYUDHWBXSA-N 309.370 -0.993 0 50 DBAA COC(=O)c1cc(S(=O)(=O)N2CCN(C)[C@H](CO)C2)c[nH]1 952883997 QQIHFOPYZUKPBH-VIFPVBQESA-N 317.367 -0.902 0 50 DBAA CN(C)CCO[C@H]1COCC[C@@H]1NC(=O)Cc1cncnc1O 1565530160 FFQAKVOVVOKCCT-STQMWFEESA-N 324.381 -0.423 0 50 DBAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccncc2)n(C)c1=O 117203 LTTFSBCVGHLYPG-UHFFFAOYSA-N 314.305 -0.533 0 50 DBAA C[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(Cc3ccccc3)CCN2C1=O 14749676 UFJSJCLCWRBUDH-BNOWGMLFSA-N 303.362 -0.421 0 50 DBAA CC(=O)N[C@H]1[C@H](Oc2ccccc2C)O[C@H](CO)[C@@H](O)[C@@H]1O 39715740 FIERZJTVSJNKHH-KJWHEZOQSA-N 311.334 -0.682 0 50 DBAA COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(OC)nc(OC)n2)CN1C 65395058 DRYSHJNNQBMEGI-WPRPVWTQSA-N 324.337 -0.531 0 50 DBAA Cc1nonc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCN)C1 72418863 RYCVHHBHOXKEJI-WDEREUQCSA-N 307.354 -0.210 0 50 DBAA O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCCN1CCCC1=O 225749803 LDUVVSZUEINDHN-AAXDQBDMSA-N 308.334 -0.231 0 50 DBAA NC(=O)c1ccc(OCCC(=O)N[C@H]2CCCNC2=O)cc1 360921096 SUANPAJAFVQLDI-LBPRGKRZSA-N 305.334 -0.051 0 50 DBAA CC1(C)C(=O)NC(=O)N1CC(=O)NC[C@@H]1CN(C2CC2)CCO1 369474143 YEJWUJSRNHPCKP-LLVKDONJSA-N 324.381 -0.704 0 50 DBAA Cc1nccc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 1529180071 IHOQMFJTDZRROF-WDEREUQCSA-N 300.384 -0.526 0 50 DBAA CN1CCCN(CC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@H]2N(C)C)CC1 1565528443 KNXKTFNGNKILPD-UKMLZYKCSA-N 310.442 -0.542 0 50 DBAA Cc1nc(CN2CCOC[C@H]2CCNC(=O)CN(C)C)n[nH]1 1857700712 KDNVYDHHFJVXBV-GFCCVEGCSA-N 310.402 -0.618 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NCc2ccc(C(=O)O)o2)C1 299793420 GMLXZKKDNBGHTQ-VIFPVBQESA-N 309.322 -0.209 0 50 DBAA CS(=O)(=O)CCCS(=O)(=O)N1CCC[C@@H](C(=O)O)C1 355301367 BRNDABBEORXGLN-SECBINFHSA-N 313.397 -0.453 0 50 DBAA COCC1(O)CCN(S(=O)(=O)C[C@@H]2CN(C)CCO2)CC1 632150612 IRTFZGYQDVVLKM-LBPRGKRZSA-N 322.427 -0.880 0 50 DBAA COCCN1CC[C@H](CNC(=O)CN2CCCN(C)CC2)C1 670449204 CWFFONWDDBSWGP-OAHLLOKOSA-N 312.458 -0.292 0 50 DBAA CC1CCN(C(=O)CN2CC[C@](O)(Cn3ccnn3)C2)CC1 671554250 SJPWGIJOBCCFQP-OAHLLOKOSA-N 307.398 -0.027 0 50 DBAA Cn1[nH]cnc1=NC(=O)C(=O)N1C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C1 1337242100 IBWQXALBBZTBOJ-RSQPEXBXSA-N 301.350 -0.154 0 50 DBAA Cn1c(C(=O)N[C@H]2CCCN3CCC[C@@H]23)cc(=O)n(C)c1=O 1772814252 PXDRNFVTKYHLQF-QWRGUYRKSA-N 306.366 -0.559 0 50 DBAA Cc1cccc(-n2nc(CC(N)=O)nc2[C@H]2C[C@@H](N)[C@H](O)C2)n1 1875248451 RDIQYFPLQNMUAT-HBNTYKKESA-N 316.365 -0.436 0 50 DBAA COC(=O)c1coc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3C)n1 1940195391 AEDOIKCZSYWWQS-ZJUUUORDSA-N 309.322 -0.250 0 50 DBAA COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)N1CCC(O)CC1 2325870261 PPQLUGPHLUXOKS-MFKMUULPSA-N 324.381 -0.545 0 50 DBAA CN1CC2(CCN(C(=O)Cc3cc(=O)[nH]c(N)n3)CC2)CC1=O 72467996 QJNJTUXVEAQXOX-UHFFFAOYSA-N 319.365 -0.635 0 50 DBAA COCCn1cc(NC(=O)NC[C@H]2CN3CCN2CC3)cn1 178997242 QMQVTPLYULRBKE-ZDUSSCGKSA-N 308.386 -0.349 0 50 DBAA CCc1nccn1CCNC(=O)Cc1c[nH]c(=O)n(C)c1=O 219198605 VDQMPNBLYDZUMO-UHFFFAOYSA-N 305.338 -0.809 0 50 DBAA Nc1nc(O)cc(N2CCC(NC(=O)[C@H]3CCOC3)CC2)n1 299799978 XFLRPBZTFRXKPJ-VIFPVBQESA-N 307.354 -0.114 0 50 DBAA CN1CC[C@H]2OCCN(C(=O)CCn3cnccc3=O)[C@@H]2C1 329205291 XUKJHDDJJDXSAY-CHWSQXEVSA-N 306.366 -0.435 0 50 DBAA CN1C[C@@H]2CN(c3ncnc(-n4cccn4)c3N)CCN2C1=O 364967457 CINZFOVFLBGPTL-SNVBAGLBSA-N 314.353 -0.200 0 50 DBAA O=C(CC[C@@H]1NC(=O)NC1=O)N[C@H](C(=O)O)c1ccccc1 819142317 XBCNGCMXZHANNP-ONGXEEELSA-N 305.290 -0.083 0 50 DBAA O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCc1nc(=O)o[nH]1 1335621029 NODRMPRNOIWOAK-OCAPTIKFSA-N 308.294 -0.846 0 50 DBAA Cc1nnnn1CCC(=O)N1C[C@@H](C(=O)O)C2(CCOCC2)C1 1800414906 XWLHZOZZMSGHKN-NSHDSACASA-N 323.353 -0.289 0 50 DBAA NC(=O)NC1CC(NC(=O)c2ccc(C3(O)COC3)cc2)C1 2325851986 OVEGKUDTQSBREB-UHFFFAOYSA-N 305.334 -0.167 0 50 DBAA O=C(O)/C=C/C(=O)N[C@H]1CCCC[C@@H]1NC(=O)/C=C/C(=O)O 859421 ACOTWFMIADRKKI-HXEMQSDVSA-N 310.306 -0.188 0 50 DBAA CN(C)CCN(C)C[C@@H]1CN(c2nccc(N)n2)C[C@@H]1CO 91906457 GYGCMZZCLNYFRZ-CHWSQXEVSA-N 308.430 -0.403 0 50 DBAA CN1CCN(C)[C@H](CC(=O)NCc2cnn3cccnc23)C1 244899302 ZHKGJFAVIJQLGK-CYBMUJFWSA-N 302.382 -0.019 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)CS(=O)(=O)C2CCCC2)CCO1 262949467 IMTBWGVWYDDNSG-JTQLQIEISA-N 305.352 -0.344 0 50 DBAA Cc1cc(C)n([C@@H](C)C(=O)N2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)n1 331220277 JGEDKLKJLDMFTH-YNEHKIRRSA-N 324.381 -0.351 0 50 DBAA CN1CC[C@@H]2OCCN(C(=O)CCS(=O)(=O)N(C)C)[C@H]2C1 408066540 ZJEHUOCELMSXHG-RYUDHWBXSA-N 319.427 -0.801 0 50 DBAA CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3ncc(F)cn3)C2)C1 685940707 FXNXVNSSFAKTIX-VIFPVBQESA-N 307.329 -0.259 0 50 DBAA CCN(CC)C(=O)CNC(=O)NCC(=O)N1CCOCC1 776320621 DJOWSKLNBYBICW-UHFFFAOYSA-N 300.359 -0.987 0 50 DBAA O=C1CO[C@]2(CCN(c3nnnn3-c3ccccc3)C2)CN1 1772805281 KNZMAQUHXZXDIG-CQSZACIVSA-N 300.322 -0.242 0 50 DBAA CN(C)C(=O)O[C@@H]1CCN(C(=O)[C@H](O)[C@H]2COC(C)(C)O2)C1 1875272818 RWJIHHITMRUBNZ-GMTAPVOTSA-N 316.354 -0.202 0 50 DBAA CO[C@@H]1O[C@H]([C@H](O)CO)[C@H](OC)[C@@H]1NC(=O)c1ccccc1 4530831 LVPAHMMAVYGZDM-WPLOAARJSA-N 311.334 -0.476 0 50 DBAA Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)ccc12 38603930 FAGLTVBWEMHJRP-FAAHXZRKSA-N 308.286 -0.081 0 50 DBAA in-vitro CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)c1ccc(=O)[nH]c1 67562865 NXRPDXCSZGWXTB-RYUDHWBXSA-N 306.366 -0.215 0 50 DBAA O=C([C@H]1CNCCN1C(=O)CCCn1cncn1)N1CCCC1 72162393 IBWQIEBUCHYCFY-CYBMUJFWSA-N 320.397 -0.519 0 50 DBAA O=C1NC[C@@]2(C(=O)O)CN(Cc3ccc4nonc4c3)C[C@@H]12 72454077 BXLSIPCHSGDTKA-LKFCYVNXSA-N 302.290 -0.145 0 50 DBAA COCCN1CCN(C(=O)[C@@]2(C)CCN(C(C)=O)C2)CC1=O 371404656 SBWYIXGBQMZIKQ-HNNXBMFYSA-N 311.382 -0.438 0 50 DBAA O=C([C@@H]1NCCOc2ccccc21)N1CCS(=O)(=O)CC1 1615613949 CIPCGCSZSDEWJB-CYBMUJFWSA-N 310.375 -0.033 0 50 DBAA COCc1ncc(C(=O)NC23CC(CO)(C2)O[C@@H]3C)c(O)n1 1875331331 FLTKUEMNTFKADT-UWEQVVMYSA-N 309.322 -0.259 0 50 DBAA O=C1CS(=O)(=O)C[C@@H](C(=O)NC[C@@H](F)c2ccccc2)N1 2325783008 TWISZINOXJUYTF-MNOVXSKESA-N 314.338 -0.273 0 50 DBAA CCn1ccc(C(=O)N2CC[C@]3(CC(=O)NC3=O)C2)cc1=O 82137126 XMWLYFYQHUUBTK-HNNXBMFYSA-N 303.318 -0.253 0 50 DBAA CN1N=C(C(=O)N[C@H]2CCO[C@@H]2c2cnn(C)c2)CCC1=O 190030166 IQULHMDGCUYGBZ-GXFFZTMASA-N 305.338 -0.026 0 50 DBAA CN1C(=O)N(C)C2(CCN(CCn3cc[nH]c3=O)CC2)C1=O 240824865 QLNSICXQVOKEPG-UHFFFAOYSA-N 307.354 -0.465 0 50 DBAA COc1cc(=O)n2c(c1C(=O)N1CCN(C)CC1)CCNCC2 299776716 KQWJQRNDTYSCHT-UHFFFAOYSA-N 320.393 -0.610 0 50 DBAA Cc1n[nH]nc1C(=O)NCCN1CCN(c2ncccn2)CC1 299798209 WMCCWCWXLNPATH-UHFFFAOYSA-N 316.369 -0.545 0 50 DBAA O=C(CNCC(F)(F)F)N[C@H]1COC[C@H]1Oc1cn[nH]c1 685941581 FLYCGUHWDKNYJY-DTWKUNHWSA-N 308.260 -0.176 0 50 DBAA CN1C[C@H](C(=O)O)N(C(=O)CN(C)c2ccccc2)CC1=O 1875292033 UOFSQONKWIBHMS-GFCCVEGCSA-N 305.334 -0.123 0 50 DBAA O=C(c1cc2n(c1)CCC2)N1CCN2CCS(=O)(=O)C[C@H]2C1 1875310704 ZEZYIUXTQNYJJE-CQSZACIVSA-N 323.418 -0.011 0 50 DBAA CS(=O)(=O)N1C[C@@H](C(=O)O)Oc2ccc(CC(=O)O)cc21 5720554 BQUSGSXHTVPEIF-JTQLQIEISA-N 315.303 -0.075 0 50 DBAA Cc1ncc(CC(=O)N2CCN3CCN(C)C[C@@H]3C2)c(=O)[nH]1 67689060 RRBLVGSNNHNEQV-CYBMUJFWSA-N 305.382 -0.921 0 50 DBAA NCCn1cc(C(=O)NCc2noc(-c3ccco3)n2)nn1 77388878 DBECFOIXBDBDCW-UHFFFAOYSA-N 303.282 -0.190 0 50 DBAA CNC(=O)[C@H](NC(=O)[C@@H]1COCCN1CC(F)F)C(C)C 187659075 MDSVSIPMMQKZSR-GXSJLCMTSA-N 307.341 -0.161 0 50 DBAA O=C(Cc1c[nH]c(=O)[nH]c1=O)N1CCN(c2cccnc2)CC1 220115822 CCECBWDGPCUHME-UHFFFAOYSA-N 315.333 -0.651 0 50 DBAA CN1CCO[C@@H]2CN(C(=O)Cc3ccccc3C(N)=O)C[C@@H]21 299748189 GJLZKIQXAAWNDY-UONOGXRCSA-N 303.362 -0.131 0 50 DBAA C[C@H]1CN(CC(=O)NCCc2cnc(=O)n(C)c2O)C[C@@H](C)O1 299759014 GQEKXNLZWCAMGG-PHIMTYICSA-N 324.381 -0.746 0 50 DBAA CCS(=O)(=O)CC(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12 299782365 MPWGBFRTUJMOLB-QWRGUYRKSA-N 314.367 -0.615 0 50 DBAA CN(C)S(=O)(=O)CCn1cc(S(=O)(=O)N(C)C)cn1 330573223 KKIIWGVROZBEPI-UHFFFAOYSA-N 310.401 -0.975 0 50 DBAA O=C(N[C@@]1(CO)CCOC1)c1ccc(CN2CCOCC2)cn1 622509154 WMCSSJRSTWEMRB-MRXNPFEDSA-N 321.377 -0.205 0 50 DBAA CN(C)c1nccc(CNC(=O)CN2CCCC[C@H](O)C2=O)n1 644417889 RUJGPIBIEZCTTM-LBPRGKRZSA-N 321.381 -0.468 0 50 DBAA O=C(Cn1ccccc1=O)N[C@H]1COC[C@H]1Oc1cn[nH]c1 685942091 NAEFMHSEDVUXEG-NWDGAFQWSA-N 304.306 -0.466 0 50 DBAA CCn1ncc(CN2CCN([C@]3(C(=O)O)CCOC3)CC2)n1 886071737 BXPRLUPFRIKVDS-CQSZACIVSA-N 309.370 -0.341 0 50 DBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1cnnn1-c1ccccc1 1857677231 ZRELYUOXMZIEBR-FMKGYKFTSA-N 316.317 -0.476 0 50 DBAA NC1CC2(C1)[C@H]1CCCN1CCN2C[C@H](O)CN1CCCC1=O 1875274095 GUPYHFNUILLVDG-GYMHETDLSA-N 322.453 -0.390 0 50 DBAA CCOC(=O)C1(O)CCN(c2nc(=N)[nH]cc2C(=O)OC)CC1 1875357636 ORTKMBTYXJUWIZ-UHFFFAOYSA-N 324.337 -0.430 0 50 DBAA CNC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 4723883 RRXLDJZMHGOMKK-UHFFFAOYSA-N 300.336 -0.030 0 50 DBAA O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O 5846195 DPEGQJDYRIQRHI-DKBOKBLXSA-N 321.285 -0.494 0 50 DBAA in-vitro Cn1cnc(S(=O)(=O)N2CCO[C@@H](c3cnn(C)c3)C2)c1 408396227 YHBRHPMGMBLCSG-LLVKDONJSA-N 311.367 -0.084 0 50 DBAA CCn1cc(O[C@@H]2CN(S(=O)(=O)CCOC)C[C@H]2O)cn1 625309824 FJVWCWQVRHQUCK-VXGBXAGGSA-N 319.383 -0.697 0 50 DBAA C[C@H](C(=O)N1CCCC1)N1CCc2c(c(C(N)=O)nn2C)C1 670451549 QRJCEMHUQSDOQF-SNVBAGLBSA-N 305.382 -0.112 0 50 DBAA Cc1cncc(CCn2cc(CN3CCNC(=O)C3)nn2)n1 899725236 PXBHEADTBRQCPW-UHFFFAOYSA-N 301.354 -0.449 0 50 DBAA Cc1ccccc1OC[C@H](O)C(=O)N1CCS(=O)(=O)CC1 952975147 WKMFSVIGLSVYFF-LBPRGKRZSA-N 313.375 -0.008 0 50 DBAA CN1C[C@@H](NC(=O)C2=NN(C)C(=O)CC2)[C@H](c2cncn2C)C1 1775962116 TWXKLFGOOOGFAT-ZYHUDNBSSA-N 318.381 -0.458 0 50 DBAA NCCOc1cccnc1C(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2 1875250618 RITMXBFWBUJNHL-MNOVXSKESA-N 320.349 -0.994 0 50 DBAA COCCOc1cc(CN2C[C@@H](O)[C@H](CC(N)=O)C2)ccn1 1875400391 YATVRAHNWBVJKO-CHWSQXEVSA-N 309.366 -0.225 0 50 DBAA COc1cnc(C(=O)NC[C@]2(CO)COC[C@@H](C)N2C)nc1 1875402418 FVQPQQYKQDNAAS-YGRLFVJLSA-N 310.354 -0.703 0 50 DBAA Cc1nc2c(C(=O)N[C@H]3CO[C@@H]4[C@@H](O)CO[C@H]34)ccnc2n1C 2100540796 PVTPBILWYXWMBE-YRRQLQLVSA-N 318.333 -0.466 0 50 DBAA CCOC(=O)C1=NN[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@@H]12 14007421 KDPMFTILWZCHHL-RQJHMYQMSA-N 311.294 -0.203 0 50 DBAA CN1CC(=O)N2C[C@H](NC(=O)C(C)(C)n3cccc3)C[C@H]2C1=O 67650601 FIZCSDDYOCTHHS-NEPJUHHUSA-N 318.377 -0.219 0 50 DBAA Cc1nc(CC(=O)N2C[C@@]34CNC(=O)[C@@]3(CNC4=O)C2)cs1 75918627 MIPIZXPPSSADIY-ZIAGYGMSSA-N 320.374 -0.931 0 50 DBAA CCN(CC)S(=O)(=O)CC(=O)N1CCC[C@@H](C(=O)O)C1 299742942 KWNDFAJENMHXIV-SNVBAGLBSA-N 306.384 -0.019 0 50 DBAA COC1CN(S(=O)(=O)N2CCS[C@@H]3COCC[C@H]32)C1 2325725594 VGQVYUKBZXVKSE-GHMZBOCLSA-N 308.425 -0.232 0 50 DBAA C[C@H](O)CN1CCN(CCN(C[C@@H](C)O)C[C@@H](C)O)CC1 19894054 CVGZYBYVLMNLGK-RRFJBIMHSA-N 303.447 -0.952 0 50 DBAA O=C(NCc1cccnc1)c1cn(CCN2CCNCC2)nn1 77391692 ZLCDTBYBXIXZDC-UHFFFAOYSA-N 315.381 -0.492 0 50 DBAA CN(C)CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc(=O)n(C)c1 220551225 UUVZLFRTMUKZHU-ZIAGYGMSSA-N 323.393 -0.149 0 50 DBAA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)N1CCOCC1 239025274 BIPQTCXQSRHGLD-FCNPYSRZSA-N 316.357 -0.102 0 50 DBAA CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCN2C(=O)NC(=O)[C@H]2C1 330605095 HMDZNWJNCYXZNA-GDPRMGEGSA-N 310.354 -0.700 0 50 DBAA CC(=O)N1CC(C(=O)N2CCC(CNS(C)(=O)=O)CC2)C1 332025050 WWUXEPQOQANHGA-UHFFFAOYSA-N 317.411 -0.748 0 50 DBAA CN1CCC(N2CC[C@@H](N(C)CCN3C(=O)CNC3=O)C2)CC1 363478988 FANHWKVTEJFFEP-CQSZACIVSA-N 323.441 -0.362 0 50 DBAA O=C(O)[C@@H]1CC[C@H](C(=O)N2CCN(CCn3cncn3)CC2)C1 426701422 NALIYFNLGRGXEG-QWHCGFSZSA-N 321.381 -0.077 0 50 DBAA COc1c[nH]c(C(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1=O 604419491 FXLOPDWBOATTDE-QMMMGPOBSA-N 300.336 -0.452 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1S(=O)(=O)c1cccnc1 643703785 CABUAVKEQUCGJH-CYBMUJFWSA-N 313.379 -0.003 0 50 DBAA Cn1cc(CN2CCN(c3cc(N)n4ncnc4n3)CC2)cn1 1875294821 OBWUBTDGPZKUDO-UHFFFAOYSA-N 313.369 -0.238 0 50 DBAA O=C(Nc1cnc(N2CCNCC2)nc1)[C@H]1Cc2nccn2C1 1875304640 QCCXKKDYVQSNSN-NSHDSACASA-N 313.365 -0.106 0 50 DBAA CC(C)c1ccc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2N)c(O)n1 1875331442 HTLIQVLDDVWBAA-KOLCDFICSA-N 313.379 -0.235 0 50 DBAA NCCc1ccc(C(=O)N2CCN3C(=O)NC(=O)[C@H]3C2)cc1 2325787349 UZTZGZFNYFZKNG-GFCCVEGCSA-N 302.334 -0.436 0 50 DBAA COc1cc(CC(=O)NCCN2CCCS2(=O)=O)on1 2325820155 CBYGHRSAYPHWBI-UHFFFAOYSA-N 303.340 -0.623 0 50 DBAA CC(C)C(=O)N1CCC(CNC(=O)Cc2nc(=N)[nH][nH]2)CC1 2356139170 DHKVFDZVZBYWOD-UHFFFAOYSA-N 308.386 -0.229 0 50 DBAA CCc1nnc(N2CCO[C@H](c3nnnn3CCOC)C2)o1 95368427 MAUPPUGLNACQDN-VIFPVBQESA-N 309.330 -0.157 0 50 DBAA CC(C)(C)[C@H](Cn1ccnc1)NC(=O)CN1C(=O)CNC1=O 95381463 KKNSLGQODVLNOQ-JTQLQIEISA-N 307.354 -0.034 0 50 DBAA O=C1NC(=O)[C@H](CC(=O)N2CCCN(c3ncccn3)CC2)N1 215208593 QBEFUFXSXGNQKZ-JTQLQIEISA-N 318.337 -0.887 0 50 DBAA O=C(CCn1cnnn1)N[C@@H]1CCOC[C@H]1Oc1ccccn1 220283288 MPMFLLRFKCTYLE-VXGBXAGGSA-N 318.337 -0.189 0 50 DBAA O=C(CCN1C[C@@H](O)C[C@H]1CO)NC(=O)NCc1ccccc1 274149893 IPBNGWVJAWPHQO-KBPBESRZSA-N 321.377 -0.170 0 50 DBAA NS(=O)(=O)c1ccc(C(=O)N2CC(=O)N(CC3CC3)C2)cn1 279418116 KAMSYCQSBMSYAY-UHFFFAOYSA-N 324.362 -0.619 0 50 DBAA CC(=O)N1CCOC[C@H]1C(=O)NN1Cc2ccccc2C1=O 378619423 IBRGYKFLWNCYTI-ZDUSSCGKSA-N 303.318 -0.079 0 50 DBAA Cc1nnnn1CCC(=O)N1C[C@H](Cc2ccccn2)[C@@H](O)C1 1616074612 NXSHJTSRNRUBEU-JSGCOSHPSA-N 316.365 -0.171 0 50 DBAA CS(=O)(=O)NCCC(=O)Nc1cnc2ccccn2c1=O 2100478306 ZXZFSIVTPFZHPB-UHFFFAOYSA-N 310.335 -0.428 0 50 DBAA COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 4031280 IEINDEWOWMUUOD-NXEZZACHSA-N 303.274 -0.315 0 50 DBAA CNc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1 4149209 GGEAYQNJEPAVEH-UHFFFAOYSA-N 305.298 -0.375 0 50 DBAA O=C(O)[C@@H]1CC(=O)N(CCn2[nH]c(=O)c3ccccc3c2=O)C1 65383313 ANPWRWQNRFNEOJ-SECBINFHSA-N 317.301 -0.377 0 50 DBAA O=C(NC1CC1)[C@@H]1CCCN(C2CCN(C(=O)CO)CC2)C1 71388830 ITJLLTQGGLEWOA-GFCCVEGCSA-N 309.410 -0.040 0 50 DBAA O=C(CCS(=O)(=O)c1ccccc1)N[C@H]1CCNC[C@@H]1O 216976093 WWDMWCOLODEGRR-STQMWFEESA-N 312.391 -0.311 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N2CCCNC(=O)[C@H]2C)co1 375515563 SQIZUNSHGZUYSD-MRVPVSSYSA-N 315.351 -0.462 0 50 DBAA C[C@H]1CCn2ncc(C(=O)NS(=O)(=O)CC(N)=O)c2C1 408500398 OMQDMCYYGVUZHM-ZETCQYMHSA-N 300.340 -0.990 0 50 DBAA CC(C)(CN1CCN(C(=O)Cn2cnnn2)CC1)N1CCCC1 583651057 GIHFWIYYCCDCNV-UHFFFAOYSA-N 321.429 -0.308 0 50 DBAA C[C@H]1[C@H](C(N)=O)CC[C@@H](C)N1Cc1nc(N)nc(N(C)C)n1 585116500 YSQDRFXQRHVOPJ-KXUCPTDWSA-N 307.402 -0.006 0 50 DBAA CCn1cc(S(=O)(=O)N2CCN(C)[C@H](CCO)C2)cn1 670474302 SMOUBSQDVFWRID-LLVKDONJSA-N 302.400 -0.410 0 50 DBAA NS(=O)(=O)N1CCC(NC(=O)c2ccc(O)c(F)c2)CC1 863947756 ASUXMKSVLWEYCM-UHFFFAOYSA-N 317.342 -0.071 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3n[nH]c(C)c3C)C2)C1 888098121 FDMLMARVRRYVCP-JTQLQIEISA-N 319.365 -0.555 0 50 DBAA C[C@]1(C2CC2)COCCN1C(=O)C1CN(S(C)(=O)=O)C1 890589672 LRQUORPUWYMLFW-CYBMUJFWSA-N 302.396 -0.095 0 50 DBAA Cn1ncc2c(O)nc(CN3CCOC[C@H](C(=O)O)C3)nc21 1775978206 CURBUCZVNPEAQD-MRVPVSSYSA-N 307.310 -0.398 0 50 DBAA C[C@H](C(N)=O)N1CCCn2nc(CCC(=O)NCCO)cc2C1 82146422 YDXROMXGQOVGHM-LLVKDONJSA-N 323.397 -0.996 0 50 DBAA COCC(=O)N1C[C@@H]2CN(Cc3nnc(C)o3)C[C@]2(C(=O)O)C1 91536181 IFVIMDBKVXLUTC-HZMBPMFUSA-N 324.337 -0.631 0 50 DBAA O=C(c1ccoc1)N1CCN(CCn2cnnc2)C[C@@H](O)C1 97578497 UTMNSQLTTJBFQW-CYBMUJFWSA-N 305.338 -0.310 0 50 DBAA O=C(O)[C@@]1(N2CCN(CCN3CCOCC3)CC2)CCOC1 886071809 KWWPJLVYICGMIV-OAHLLOKOSA-N 313.398 -0.820 0 50 DBAA Cc1ocnc1C(=O)N1CCN([C@@]2(C(=O)O)CCOC2)CC1 886096658 IDXCCYPRVPDFOR-AWEZNQCLSA-N 309.322 -0.015 0 50 DBAA C[C@@]1(O)CCOC2(CCN(C(=O)c3cnccn3)CC2)[C@H]1O 2356138106 FAYTXBMJKKVBHG-UONOGXRCSA-N 307.350 -0.016 0 50 DBAA Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@H]1CNC(=O)C1)CC2 65432565 MOESXMXNJZDCDR-SNVBAGLBSA-N 304.350 -0.848 0 50 DBAA CCOC(=O)N1CCC(N2CCN3C(=O)CNC(=O)[C@@H]3C2)CC1 65526858 NOWGXERYHDJVGA-LBPRGKRZSA-N 324.381 -0.750 0 50 DBAA NCCn1cc(C(=O)N2CCC[C@H]2C(=O)N2CCCCC2)nn1 77391875 BKJKJSYXWYZUAB-ZDUSSCGKSA-N 320.397 -0.146 0 50 DBAA CN1CCN(C(=O)C2(C(N)=O)CC2)C[C@@]12CCNC(=O)CC2 91872916 LQLCZWMTJFXXAQ-CQSZACIVSA-N 308.382 -0.935 0 50 DBAA CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CCO[C@@H](C(=O)O)C1 221693374 CAMZCGLLGVHZHS-NXEZZACHSA-N 320.367 -0.888 0 50 DBAA Cn1ccc(NC(=O)CN2CCC(NS(C)(=O)=O)CC2)n1 244723630 MERQNZUPZXWWPT-UHFFFAOYSA-N 315.399 -0.628 0 50 DBAA CC(=O)NC(C)(C)C(=O)NCc1nc(-c2cnccn2)n[nH]1 426428807 CRTFCPFUWLYILH-UHFFFAOYSA-N 303.326 -0.207 0 50 DBAA CCCN1C[C@@H](NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1=O 584898401 RXIYKJJLBABWIQ-VIFPVBQESA-N 310.354 -0.556 0 50 DBAA Cc1nc2ncccn2c1C(=O)NC[C@H]1CN(C)C(=O)CO1 670448157 ARNNINPKSKLMFK-JTQLQIEISA-N 303.322 -0.375 0 50 DBAA COc1ccnc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 1529126382 IESBKTBAXSXCJO-VHSXEESVSA-N 316.383 -0.826 0 50 DBAA CCS(=O)(=O)N1CCN(C(=O)c2c(C)cnn2C)CC1 1615038686 CMMJDQUBRBVCTI-UHFFFAOYSA-N 300.384 -0.164 0 50 DBAA C[C@H]1C(=O)N2CCC[C@H]2CN1C(=O)CN1CCCN(C)CC1 1772702147 PWBOKTAWQZLVPN-KBPBESRZSA-N 308.426 -0.154 0 50 DBAA COC(=O)[C@H]1CC[C@@H](CN)CN1C(=O)CCc1cn(C)nn1 1875356551 QABXENBAUTVCJJ-CMPLNLGQSA-N 309.370 -0.513 0 50 DBAA COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)CN1C[C@H](C)O[C@H](C)C1 65393471 VWKKSJOLPMUTSN-QNWHQSFQSA-N 314.382 -0.380 0 50 DBAA Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(C(=O)CN)C1 72419258 YOAAIIIYJNOQME-LBPRGKRZSA-N 322.413 -0.688 0 50 DBAA CNC[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(C)(=O)=O)C1 178996321 HQZGCEHQOKIHAE-NEPJUHHUSA-N 303.428 -0.132 0 50 DBAA Cc1nc(N(C)C)ncc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C)C1 426547656 SAVGTJFNZBXIBM-ONGXEEELSA-N 307.354 -0.262 0 50 DBAA CN(C[C@H](O)CN1CCCC[C@H]1CNC(=O)CCN)C1CC1 952876556 BABHPHWXDKUHNZ-GJZGRUSLSA-N 312.458 -0.239 0 50 DBAA Cc1cncc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 1529181828 WYVZTFWIRHCAEP-WDEREUQCSA-N 300.384 -0.526 0 50 DBAA CS(=O)(=O)N1CCC2(CC1)C[C@@H](N1CCOCC1)CO2 20275163 ZZNDNJYMJRSVQR-GFCCVEGCSA-N 304.412 -0.098 0 50 DBAA CN(CC(=O)N1CCNC[C@@H](C(=O)O)C1)Cc1ccncc1 97334356 UCPJEJFEDFAHJP-CYBMUJFWSA-N 306.366 -0.354 0 50 DBAA O=C1CC[C@@H](C(=O)N2CCN(c3ncccn3)CC2)NC(=O)N1 215669985 ZHXMHTBRNJBPQH-JTQLQIEISA-N 318.337 -0.887 0 50 DBAA Cc1nc(CN2CCN(CCc3nnn[nH]3)C[C@@H](O)C2)co1 217719965 XJSGSBIYUDXSPH-GFCCVEGCSA-N 307.358 -0.783 0 50 DBAA COCC(=O)N(C)CCN(C)c1ccc(S(N)(=O)=O)cc1 295618025 ZKHQTEWXWJGQBX-UHFFFAOYSA-N 315.395 -0.125 0 50 DBAA Cn1nc(C(N)=O)c2c1CCN(C[C@H](O)C1CCNCC1)C2 1857682885 UXWJAUXOHFCRMT-ZDUSSCGKSA-N 307.398 -0.762 0 50 DBAA CC(=O)NCC(=O)N1CCC[C@@]2(CCc3c[nH]c(=N)nc32)C1 2356135856 WIQAOHBYCUGIGL-OAHLLOKOSA-N 303.366 -0.168 0 50 DBAA Cc1cc(CNC(=O)[C@@]23CNC[C@@H]2CN(C(=O)C2CC2)C3)[nH]n1 65509243 UETRREVMSYXOCV-MLGOLLRUSA-N 317.393 -0.208 0 50 DBAA Cn1nc(CO)c2c1CCN(c1ncnc3c1CCNC3)C2 67675068 ZRGKKAPSUDJIEP-UHFFFAOYSA-N 300.366 -0.089 0 50 DBAA CNC(=O)[C@H](NC(=O)[C@H]1COCCN1CC(F)F)C(C)C 187659111 MDSVSIPMMQKZSR-MWLCHTKSSA-N 307.341 -0.161 0 50 DBAA O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1nc2ccc(F)cc2[nH]1 216164820 WIYSBGNHQJDGQO-UHFFFAOYSA-N 317.280 -0.063 0 50 DBAA Cc1nnnn1[C@H](C(=O)N1CCCNC(=O)C1)c1ccccc1 426511845 WZIYICGPTJUWJC-AWEZNQCLSA-N 314.349 -0.081 0 50 DBAA O=C1CN(CC(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)C(=O)N1 1704352617 FMMBHTOSQDPVDS-VXGBXAGGSA-N 318.333 -0.693 0 50 DBAA O=C1N[C@H]2C[C@@H]1N(C(=O)CCS(=O)(=O)c1ccccc1)C2 1857667355 GFJMFJSAZHWLJW-JQWIXIFHSA-N 308.359 -0.050 0 50 DBAA O=C(c1nc(=O)c2ccccc2[nH]1)N1CC[C@H](CO)[C@@H](O)C1 1875247348 KHEAWFURRXBPQQ-SKDRFNHKSA-N 303.318 -0.262 0 50 DBAA C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C)CC(=O)O 2560850 HRVFPOJTYAVLNC-QMMMGPOBSA-N 317.342 -0.441 0 50 DBAA O=C(C[C@H]1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1 61197057 ARDFQGMTPVKSNK-GFCCVEGCSA-N 324.406 -0.050 0 50 DBAA CCc1nc(C)c(C(=O)N2CCN3C(=O)CNC(=O)[C@@H]3C2)s1 65468900 HOVZTLWLEUZYDX-VIFPVBQESA-N 322.390 -0.203 0 50 DBAA CN1CCO[C@@H](CN(CC2CC2)C(=O)Cn2ncn(C)c2=O)C1 328628079 GYDLBPNQAQYSHA-CYBMUJFWSA-N 323.397 -0.849 0 50 DBAA C[C@@H](CNS(=O)(=O)C1CC1)N1CCC2(CC1)CNCCO2 426711328 NFXQDFGOZMWEFB-LBPRGKRZSA-N 317.455 -0.089 0 50 DBAA CCn1cncc1CN1CCN([C@@]2(C(N)=O)CCOC2)CC1 886026743 SVECPXFXYDIAED-HNNXBMFYSA-N 307.398 -0.335 0 50 DBAA C[C@@H](Nc1nc2c(c(O)nc(=O)n2C)n1C)c1nncn1C 1319792173 HVSQCOHSFQDBGP-ZCFIWIBFSA-N 304.314 -0.326 0 50 DBAA NC(=O)CNC(=O)[C@H]1CCc2sc(N3CCOCC3)nc2C1 1772805599 QFMIIJNCXKEICJ-VIFPVBQESA-N 324.406 -0.314 0 50 DBAA N=c1nc(C2CCN(C(=O)[C@H]3C[C@H](N)[C@@H](O)C3)CC2)cc[nH]1 1857727070 KEDASBYLLBQFJE-GVXVVHGQSA-N 305.382 -0.307 0 50 DBAA Cc1c(C)n(C[C@H](O)CNC(CO)(CO)CO)c2ccccc12 3905380 LNTONDKFPGBPTO-CQSZACIVSA-N 322.405 -0.076 0 50 DBAA CCc1nc(N)sc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1OC 215262043 YJCQBFBRZVITPN-HTQZYQBOSA-N 319.408 -0.171 0 50 DBAA COCCn1cncc1CNC(=O)CN1CCCN(C)CC1 299777271 MRQWLEXEWXZJPW-UHFFFAOYSA-N 309.414 -0.217 0 50 DBAA Cc1cnn(C)c1S(=O)(=O)N1CC[C@H](CS(C)(=O)=O)C1 332692501 VUKQUKZJKWKIBA-JTQLQIEISA-N 321.424 -0.216 0 50 DBAA CCCC(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1 408523733 VAGKWRAPDZLBKR-UHFFFAOYSA-N 311.429 -0.097 0 50 DBAA Cc1cc(C)n(CC(=O)N2CC[C@]3(CN(C)C(=O)CO3)C2)n1 670457003 ZYQFLSRLSUMTBY-HNNXBMFYSA-N 306.366 -0.040 0 50 DBAA Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)CCn2cccn2)cn1 862925365 GGWXPFKMNFYAOD-QWHCGFSZSA-N 305.338 -0.031 0 50 DBAA Cn1c(O)ncc(CC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1=O 1073258197 KAAVGDRQMHWLDN-MNOVXSKESA-N 321.333 -0.402 0 50 DBAA Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br 17322984 KISUPFXQEHWGAR-RRKCRQDMSA-N 306.116 -0.771 0 50 DBAA in-vitro COCCN1CCC[C@@](O)(CN(C)Cc2cnc(N)nc2)C1=O 67790292 XDBOODKLXREFPP-OAHLLOKOSA-N 323.397 -0.510 0 50 DBAA COc1ccc(S(=O)(=O)N2CCN[C@H](C(=O)O)C2)cc1 71753693 ISLWLFCZTVFMRO-NSHDSACASA-N 300.336 -0.258 0 50 DBAA CC(=O)N1CCC2(CC1)CCN(S(C)(=O)=O)C[C@@H]2CO 97619571 DVWZYPQSUUVZIC-GFCCVEGCSA-N 304.412 -0.111 0 50 DBAA CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NC[C@H](c1ccco1)N(C)C 242140840 WPRWDDHPSCPJMN-YNEHKIRRSA-N 309.366 -0.020 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(c2ccnc(C3CC3)n2)CCO1 275848573 WQRYOGDSGTWAIV-GFCCVEGCSA-N 305.382 -0.024 0 50 DBAA Cc1cccc(=O)n1C[C@](C)(O)C(=O)NCc1cncn1C 356757182 ZIRFNVLXZCDSKK-HNNXBMFYSA-N 304.350 -0.042 0 50 DBAA CCC[C@](C)(N)C(=O)NC[C@@H](CN)NC(=O)[C@@](C)(N)CCC 888096948 WXGKMVMOGXTQLV-UGFHNGPFSA-N 315.462 -0.419 0 50 DBAA Cc1ccc(C(=O)N[C@H]2CCN(CC(=O)N(C)C)C[C@@H]2O)n1C 1090066877 YPSCLNSMSIWGBA-JSGCOSHPSA-N 322.409 -0.413 0 50 DBAA NC(=O)CO[C@H]1COCC[C@@H]1NC(=O)c1cn2ccsc2n1 1565507554 YGVYXYAGVOQXFE-WPRPVWTQSA-N 324.362 -0.215 0 50 DBAA O=C1NC[C@H]2CN(S(=O)(=O)c3cc(F)ccc3O)CCN12 1616041473 UDCAYLVTMYWJEC-VIFPVBQESA-N 315.326 -0.071 0 50 DBAA COC(=O)/C=C/CNC(=O)c1cc(S(N)(=O)=O)oc1C 1875273247 JHGATHZDCVIORT-ONEGZZNKSA-N 302.308 -0.306 0 50 DBAA Cn1[nH]c(C2CCOCC2)nc1=NC(=O)C1(n2ccnn2)CC1 2325802844 AEXYEMJTANKLDW-UHFFFAOYSA-N 317.353 -0.150 0 50 DBAA COC[C@H]1CCN(c2ncnc3c2ncn3C[C@H](O)CO)C1 2325815205 NPBLMOPEKTXJFY-QWRGUYRKSA-N 307.354 -0.348 0 50 DBAA O=C(O)CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1 1678298 KPAYASDFVKQWMA-UHFFFAOYSA-N 323.305 -0.770 0 50 DBAA biogenic,in-vitro CCN(CC)C(=O)Cn1cc(C(=O)N[C@H](CO)C(C)C)nn1 12458431 OUGBOPNDWPEUHP-GFCCVEGCSA-N 311.386 -0.107 0 50 DBAA COCC(=O)N1CC[C@@]2(O)CCN(CCn3cnnc3)C[C@H]2C1 247816749 GHIBFSOIKSJGTQ-ZFWWWQNUSA-N 323.397 -0.790 0 50 DBAA CCCNS(=O)(=O)N1CCN(Cc2noc(C)n2)CC1 253430743 FTWDPCIPSNYUSR-UHFFFAOYSA-N 303.388 -0.260 0 50 DBAA CN1CCN(CC(=O)NCc2cccc(-c3nnn[nH]3)c2)C1=O 299783906 VMUKDAMWDHHJAA-UHFFFAOYSA-N 315.337 -0.150 0 50 DBAA CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NCCCNc1ccc(C)cn1 365108059 AZGCOQUUDNWPGN-ZIAGYGMSSA-N 320.393 0.290 0 50 DBAA CC(C)CN1C[C@@H](C(=O)NCCc2nc(N)cc(O)n2)CC1=O 584884411 GNFBYYYQOKCCKX-JTQLQIEISA-N 321.381 -0.072 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1C(=O)c1cn(C)nc1COC 644061337 MXWAQETZPOPISG-HNNXBMFYSA-N 324.381 -0.066 0 50 DBAA COc1nccnc1N1CCCN(C(=O)[C@H]2CCC(=O)N2)CC1 1775977896 NAZNSHUSOLFFCA-LLVKDONJSA-N 319.365 -0.198 0 50 DBAA CCCc1cc(=O)n2[nH]c(NC(=O)CCn3cnnn3)nc2n1 2356154738 HVZZTASTDZJZBA-UHFFFAOYSA-N 317.313 -0.615 0 50 DBAA O=C1C[C@H]2C(=O)NCCN2C(NC(=O)c2ccc(F)cc2)=N1 1430613 GJZUVWMZQXQELO-JTQLQIEISA-N 304.281 -0.358 0 50 DBAA CN(CCO)C[C@@H]1CN(Cc2cnc(N(C)C)nc2)C[C@@H]1CO 91950773 ASCZDWXSYVJILD-HUUCEWRRSA-N 323.441 -0.493 0 50 DBAA CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1cc[nH]c(=O)c1 230174825 ZGMYDONBGMRTIH-LLVKDONJSA-N 313.379 -0.081 0 50 DBAA O=C(NCCO)[C@@H]1CCN(c2ccc3c(c2)OCCO3)C1=O 366353206 CQRMLDPGLPPYRY-NSHDSACASA-N 306.318 -0.081 0 50 DBAA CN1CCC[C@@H]1CN1CCS(=O)(=NS(C)(=O)=O)CC1 846918335 PDLPMRWVPVGNAQ-LLVKDONJSA-N 309.457 -0.176 0 50 DBAA Cc1nonc1CC(=O)N[C@H]1CCOC[C@@H]1OCCN(C)C 1565530606 BXVGZYZWBNOETO-AAEUAGOBSA-N 312.370 -0.228 0 50 DBAA CN1CCN([C@H]2CN(c3ncnc4cc[nH]c34)C[C@@H]2O)CC1 1772806314 COWSLCSUNHVJIR-STQMWFEESA-N 302.382 -0.245 0 50 DBAA FC(F)(F)[C@@]1(c2nnn(CCn3cnnn3)n2)CCCN1 1875282139 OOMMSFLMNVLFPX-QMMMGPOBSA-N 303.252 -0.499 0 50 DBAA CC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCN1CCCCC1=O 67983098 AFYBTZPABVFHHU-STQMWFEESA-N 324.425 -0.158 0 50 DBAA CN(CCO)Cc1nnc(C2CCN(CC(=O)O)CC2)n1C 77523190 QQZRGQOREVCSMC-UHFFFAOYSA-N 311.386 -0.497 0 50 DBAA CC(C)N1CCC[C@H](C(=O)N2CCC3(CC2)NC(N)=NC3=O)C1 95503085 DGFGBRSBSHFGEX-LBPRGKRZSA-N 321.425 -0.088 0 50 DBAA CN1C(=O)[C@H]2CN(C(=O)c3cnccc3N(C)C)CCN2C1=O 363912864 UHCLVOPQYYWPDW-GFCCVEGCSA-N 317.349 -0.134 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)NCCOC(C)=O)cn1 408524276 ZEWGQWUCSOJPCE-UHFFFAOYSA-N 301.324 -0.717 0 50 DBAA COCCS(=O)(=O)CC(=O)N1CCc2c(O)ncnc2C1 1447685839 LDVGCSYNXXAXQT-UHFFFAOYSA-N 315.351 -0.872 0 50 DBAA CC(C)N1C(=O)CO[C@H](C(=O)NCC(N)=O)[C@H]1c1ccccc1 1529147417 YYVJFVODZFCDOJ-CABCVRRESA-N 319.361 -0.035 0 50 DBAA CC(C)(C)[C@@H]1C[C@H](N2CCN3CCOC[C@]3(CO)C2)C(=O)N1 2325784173 FNSNNTROPGDTQF-HEHGZKQESA-N 311.426 -0.332 0 50 DBAA CS(=O)(=O)N1CCO[C@H](CNC(=O)C(=O)c2ccco2)C1 67603626 VPJLNWISJYYMQS-SECBINFHSA-N 316.335 -0.761 0 50 DBAA COC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100060722 IEINDEWOWMUUOD-UWVGGRQHSA-N 303.274 -0.315 0 50 DBAA O=C(NCCOCCO)[C@]12CNC[C@H]1CN(C1CCCC1)C2 209992737 REUOQLMTAVQGET-BBRMVZONSA-N 311.426 -0.425 0 50 DBAA O=C(N[C@@H]1COCC[C@@H]1OCCO)C1CCS(=O)(=O)CC1 222455399 NMDBFAVJKUITGH-NEPJUHHUSA-N 321.395 -0.906 0 50 DBAA NC(=O)c1cccnc1N1CCN(C(=O)[C@H]2CCNC2)CC1 237944106 ZWDVWGOQDYFJOO-NSHDSACASA-N 303.366 -0.561 0 50 DBAA O=C(c1cc(O)nc(C2CC2)n1)N1CCN2C(=O)NC[C@@H]2C1 1875266913 KBCANQUWUJNUMC-SECBINFHSA-N 303.322 -0.091 0 50 DBAA N=c1nc2c(c[nH]1)CCN(C(=O)CNC(=O)c1cscn1)C2 1875268403 BKVRCGPXYAHVOR-UHFFFAOYSA-N 318.362 -0.340 0 50 DBAA CC(C)CNC(=O)CCC(=O)N1CCN(S(C)(=O)=O)CC1 12389026 AELGURLNUDSYIE-UHFFFAOYSA-N 319.427 -0.357 0 50 DBAA O=C1N[C@H](CO)C(=O)N2CCN(CCCc3ccccc3)C[C@H]12 14536001 QGUDZTIBBMLOCZ-HUUCEWRRSA-N 317.389 -0.377 0 50 DBAA Cc1nc(C)c(CC(=O)N2CC[C@@]3(CN(C)C(=O)O3)C2)c(=O)[nH]1 72142199 XVRKOQDUOMZODR-OAHLLOKOSA-N 320.349 -0.018 0 50 DBAA CCc1noc(C)c1C(=O)N[C@@H]1COCC[C@@H]1OCC(N)=O 219704971 JRSBWWCFDPRFQQ-MNOVXSKESA-N 311.338 -0.065 0 50 DBAA CCOCCN1CCN(Cc2cc(=O)n(C)c(=O)n2C)C[C@H]1C 247239212 SDJVMQVTWHHCLF-CYBMUJFWSA-N 324.425 -0.373 0 50 DBAA Cc1nnnn1CCC(=O)N[C@H]1CCCN(c2ncccn2)C1 299799372 GCCNEVMAVWRPLI-LBPRGKRZSA-N 316.369 -0.053 0 50 DBAA Cn1cc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)nn1 585085264 LHZCBWTYUMPWHE-UHFFFAOYSA-N 317.352 -0.737 0 50 DBAA CC(C)OC[C@H]1CN(C(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)CCO1 613605871 AKXRLDXJUYUEPF-AAVRWANBSA-N 315.366 -0.948 0 50 DBAA COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](N(C)C)C2)cc1 647886219 HCXRIKSDZFNPII-STQMWFEESA-N 300.380 -0.009 0 50 DBAA CCn1nc(C)c(CNC(=O)N2CC[C@H](N3CCNCC3)C2)n1 818656943 AWEMRNUKORREEI-ZDUSSCGKSA-N 321.429 -0.204 0 50 DBAA CC(C)C(=O)NCC(=O)N1CC[C@@H]2OCc3cnnn3[C@@H]2C1 1076052349 ROPNGLUDGTXHBS-NEPJUHHUSA-N 307.354 -0.278 0 50 DBAA C[C@@H](CN(C)CCCS(=O)(=O)N(C)C)N1CCOCC1 1506407339 UUTKTOFTNOSSLE-ZDUSSCGKSA-N 307.460 -0.080 0 50 DBAA O=C(C[C@@H]1CNC[C@H]1O)N=c1ccn(Cc2cccnc2)[nH]1 1875400954 DPADAJDMEYGALS-CHWSQXEVSA-N 301.350 -0.343 0 50 DBAA C[C@H](O)C1CN(c2cc(N3C[C@H](O)C[C@@H]3CN(C)C)ncn2)C1 2325785856 QRVHVNNTEKTUGB-IACUBPJLSA-N 321.425 -0.205 0 50 DBAA CCN(C)C(=O)Cn1ncc(N2CCO[C@@H](CCN)C2)cc1=O 72145760 ATWWOALHBRXUAE-ZDUSSCGKSA-N 323.397 -0.724 0 50 DBAA O=C(Cc1ccc(CO)cc1)N1CCN(CCO)C[C@@H](O)C1 97570786 DXXGYVZESKSGEH-OAHLLOKOSA-N 308.378 -0.781 0 50 DBAA CC[C@H](C(=O)N1CCN(C(=O)COC)CC1)N1CCCC1=O 330893937 FBAMNUOKYRDUHC-GFCCVEGCSA-N 311.382 -0.295 0 50 DBAA CNc1ccc(C(=O)N2CCN3C(=O)N(C)C(=O)[C@H]3C2)cn1 367707921 NHWZGZLILKEECN-SNVBAGLBSA-N 303.322 -0.158 0 50 DBAA CNS(=O)(=O)N1CCN(C(=O)C[C@@H]2CCCCO2)CC1 407996955 LZAZLAYSGSJLEX-NSHDSACASA-N 305.400 -0.446 0 50 DBAA COCc1nn(C)cc1C(=O)N[C@H]1C[C@@H](O)[C@@H]1n1cccn1 888079218 MEUGSVQKSPYYGC-CYZMBNFOSA-N 305.338 -0.133 0 50 DBAA COc1ccc(S(=O)(=O)N[C@@H]2CNCC[C@@H]2O)cc1F 1565515996 ZQLPEAHEPRSVEB-MNOVXSKESA-N 304.343 -0.165 0 50 DBAA Cc1nc[nH]c1C(=O)N[C@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704344184 QAMJTOCAINRZFH-UWVGGRQHSA-N 316.383 -0.646 0 50 DBAA CCn1c(C)cn2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12 4250946 TWYMRRSVKIWGBP-UHFFFAOYSA-N 319.321 -0.349 0 50 DBAA COCCN1CCC[C@]2(CCN(CCS(C)(=O)=O)C2)C1=O 91933589 ACMVFFCJJBJXFU-CQSZACIVSA-N 318.439 -0.008 0 50 DBAA C[C@@H]1CNCCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 124865234 AFTGUBJQANHLSX-SECBINFHSA-N 317.349 -0.934 0 50 DBAA CN1CCN2CCN(C(=O)c3cc(CO)ccn3)C[C@@H]2C1=O 219425871 ATRJUWYYAVJAAN-CYBMUJFWSA-N 304.350 -0.828 0 50 DBAA CN1CCC[C@H]1C(=O)NCC1(NC(=O)[C@@H]2CCCN2C)CC1 333724270 OKXJNTWEEOYKLW-STQMWFEESA-N 308.426 -0.060 0 50 DBAA CCc1noc(CN(CC)C(=O)NCCS(=O)(=O)NC)n1 534658783 OKWDDOAHTCFDND-UHFFFAOYSA-N 319.387 -0.287 0 50 DBAA NC(=O)Cc1nc(CN2CCOCC2)n(-c2ccncc2)n1 826842433 RLIWZIDFFJWQOY-UHFFFAOYSA-N 302.338 -0.478 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCc1cnn(C)n1)C2 952849942 IVKRHQJGPPQPAJ-ABAIWWIYSA-N 321.381 -0.641 0 50 DBAA CN1C(=O)NCC12CN(c1cc(N3CCC(O)CC3)ncn1)C2 1857700429 UOFNUPLZJGQDCE-UHFFFAOYSA-N 318.381 -0.349 0 50 DBAA N[C@@H]1C[C@H](C(=O)NC2CCN(c3cnccn3)CC2)C[C@H]1O 1857741303 MRLZJBMJZJMRGQ-CYZMBNFOSA-N 305.382 -0.340 0 50 DBAA COc1coc(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)cc1=O 2325772719 VCDNSZLRVJEFIY-VIFPVBQESA-N 314.319 -0.300 0 50 DBAA Cc1nc(S(=O)(=O)NC[C@H](O)CN2CCCCC2)cn1C 158954915 MEJFRDJEPYTQHX-LBPRGKRZSA-N 316.427 -0.146 0 50 DBAA CN(C)C[C@](C)(O)CNC(=O)c1ccc(-n2cnnn2)cc1 178717602 LRNDUUHRIOCQSO-CQSZACIVSA-N 304.354 -0.295 0 50 DBAA COCC(=O)N1CCCN(CC(=O)Nc2ccn(C)n2)CC1 244858465 VLPVTZQDLOAVRQ-UHFFFAOYSA-N 309.370 -0.461 0 50 DBAA CC(C)(C)OC(=O)N1CC[C@H](NN)C[C@H]1OC(=O)C(=O)O 328578035 LRADDXSGZQUBNM-JGVFFNPUSA-N 303.315 -0.197 0 50 DBAA Cn1cnn(CC(=O)NC[C@@H]2NCCc3ccccc32)c1=O 423672068 NVMLSFWIKRRFKM-ZDUSSCGKSA-N 301.350 -0.415 0 50 DBAA CO[C@H]1COC[C@@H]1NC(=O)CN1CCN(c2ncccn2)CC1 534653670 MQAJVJGFJOAYJY-STQMWFEESA-N 321.381 -0.871 0 50 DBAA COC[C@H]1CCCN(S(=O)(=O)NCC(=O)N2CCCC2)C1 1506417792 LECNWEGHMBPZAC-LBPRGKRZSA-N 319.427 -0.198 0 50 DBAA O=C(N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1)c1cccnc1O 1857719754 URNYLCPVAUWBGE-WOPDTQHZSA-N 307.350 -0.259 0 50 DBAA COC(=O)C1(C(=O)OC)C(C)(C)C1(C(=O)OC)C(=O)OC 294595 WVBZYEQMHDNUPJ-UHFFFAOYSA-N 302.279 -0.309 0 50 DBAA O=C1N[C@H](CO)C(=O)N2C[C@@H](NCc3cccc(F)c3)C[C@@H]12 14747168 CORIXVZTPCMMLI-XQQFMLRXSA-N 307.325 -0.625 0 50 DBAA CN1CCN(Cc2noc([C@H]3CCCN(CC(N)=O)C3)n2)CC1 95504840 YPIDRAWVHHPSCE-LBPRGKRZSA-N 322.413 -0.518 0 50 DBAA Cc1nc(CCNC(=O)CN2C(=O)CNC2=O)nc2c1CCC2 215662064 SYFBNUSNNYXIPO-UHFFFAOYSA-N 317.349 -0.516 0 50 DBAA C[C@H](CCNC(=O)Cc1c[nH]c(=O)n(C)c1=O)n1ccnc1 220054672 JEKIQWFGRNYWKY-SNVBAGLBSA-N 305.338 -0.420 0 50 DBAA C[C@](O)(CNS(=O)(=O)c1cc(Cl)cnc1N)C(=O)O 263501402 TUVZWUODZNZZPW-VIFPVBQESA-N 309.731 -0.569 0 50 DBAA CNC(=O)c1noc(CNC(=O)c2c(C)cc(C)n(C)c2=O)n1 299773222 AWKJCKDRFGZRBE-UHFFFAOYSA-N 319.321 -0.325 0 50 DBAA O=C1CC[C@@H](NC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)C(=O)N1 332728068 GWOYGWBNVWJHMT-WDEREUQCSA-N 307.350 -0.444 0 50 DBAA C[C@@H]1CC[C@H](C(N)=O)[C@@H](C)N1Cc1nc(N)nc(N(C)C)n1 585116499 YSQDRFXQRHVOPJ-BBBLOLIVSA-N 307.402 -0.006 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1S(=O)(=O)c1ccnn1C 643704410 RFPKPMGGKYJINW-LBPRGKRZSA-N 316.383 -0.664 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cccn1C 1704343940 HIYDPEOPPRRHSV-WDEREUQCSA-N 315.395 -0.339 0 50 DBAA CN1C[C@@H](CNC(=O)C(=O)Nc2cnn3cccnc23)CC1=O 2325818798 ZYBJDQVZIRWTDL-SECBINFHSA-N 316.321 -0.738 0 50 DBAA CN1CCN(c2ncccc2C(N)=O)C[C@]12CCNC(=O)CC2 91849133 BACDRQMQCYYDJB-INIZCTEOSA-N 317.393 -0.029 0 50 DBAA O=C(O)CCOCCOCCOCCN1C(=O)C=CC1=O 96300342 YSFOTVPQFVYTQX-UHFFFAOYSA-N 301.295 -0.564 0 50 DBAA C[C@H](CNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)CC(=O)O 157930127 OBNFFSGGUPJPAC-VHSXEESVSA-N 306.384 -0.115 0 50 DBAA CNC(=O)[C@H](NC(=O)Cc1c[nH]c(=O)[nH]c1=O)c1ccccc1 218979981 ARNZYCKJDFHTKT-GFCCVEGCSA-N 316.317 -0.791 0 50 DBAA O=C1COc2ccc(C(=O)N3CCO[C@H](C(=O)O)C3)cc2N1 315237754 XMSRGORCGPXBOJ-NSHDSACASA-N 306.274 -0.057 0 50 DBAA CC(=O)N1CSC[C@H]1C(=O)Nc1ccn([C@H]2CCNC2)n1 328627534 MVSRXOWSFZJBCA-QWRGUYRKSA-N 309.395 0.277 0 50 DBAA CN(C(=O)N1CCOC[C@@]12CCOC2)[C@@H]1CCS(=O)(=O)C1 328841982 PXSICWUXUQSSHJ-YPMHNXCESA-N 318.395 -0.283 0 50 DBAA CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)N[C@H]2CCCNC2=O)O1 334009857 OYALYORSBWEAKR-DCAQKATOSA-N 312.370 -0.800 0 50 DBAA NC(=O)c1cccnc1N1CCN(C(=O)N[C@@H]2CCOC2)CC1 337699209 VKZZKMAQSMIHKF-LLVKDONJSA-N 319.365 -0.199 0 50 DBAA CNC(=O)CCNC(=O)CNC(=O)c1ccc2c(c1)OCO2 341857721 GLHCHUXLHANJDC-UHFFFAOYSA-N 307.306 -0.603 0 50 DBAA O=C(O)C(=O)N1CCN(C(=O)COc2ccccc2F)CC1 396668939 XNJXLWUHADKZOX-UHFFFAOYSA-N 310.281 -0.040 0 50 DBAA NC(=O)c1noc(CNC(=O)N2CC[C@H](N3CCCCC3)C2)n1 584904234 QNTKFNVQBSJDOE-JTQLQIEISA-N 322.369 -0.062 0 50 DBAA Cn1cccc1C(=O)N1CCN([C@]2(C(N)=O)CCOC2)CC1 886077738 OVPSJYBNJGZJRS-OAHLLOKOSA-N 306.366 -0.573 0 50 DBAA COCCc1noc(CN2C[C@]3(C(=O)O)C[C@]3(C(=O)O)C2)n1 1704316459 QDUNPYDJQJNWOB-BETUJISGSA-N 311.294 -0.380 0 50 DBAA Cn1nnnc1SCCNC(=O)c1cnn2ccn(C)c12 65409342 VENKMDWEWOBKRV-UHFFFAOYSA-N 306.355 -0.282 0 50 DBAA COCCC[C@@]1(CO)CCCN(C(=O)CNS(C)(=O)=O)C1 92003472 TZIROHONJXPVNY-ZDUSSCGKSA-N 322.427 -0.437 0 50 DBAA CNCCN1C(=O)CC[C@@H]2CN(C(=O)N3CCOCC3)CC[C@@H]21 215075053 DCKTVKQBCRJSEP-KGLIPLIRSA-N 324.425 -0.029 0 50 DBAA CNC(=O)NC(=O)[C@@H](C)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 266157297 IDRXNVWTOOYRJV-BDAKNGLRSA-N 322.369 -0.468 0 50 DBAA O=C(CCN1CCC[C@H](N2CCNC2=O)C1)N1CCOCC1 363380954 VOGUECPZMLOLPB-ZDUSSCGKSA-N 310.398 -0.275 0 50 DBAA CNS(=O)(=O)CC(=O)N1CSC[C@H]1C(=O)NC(C)(C)C 408401382 CVODEJJUTIVFFX-QMMMGPOBSA-N 323.440 -0.648 0 50 DBAA O=C(NCC(=O)N1CC[C@H](c2nc[nH]n2)C1)c1ncccc1O 425071519 ZBJGPOCDWDPAOS-VIFPVBQESA-N 316.321 -0.349 0 50 DBAA Cc1cnc2c(C(=O)N[C@H]3CO[C@@H]4[C@@H](O)CO[C@H]34)cnn2c1 1875249916 JPDAGPSERGFQNO-NNYUYHANSA-N 304.306 -0.705 0 50 DBAA CN(CCO)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(F)c1 72146048 UPEQCUJPNBCEDW-AWEZNQCLSA-N 323.368 -0.033 0 50 DBAA O=C(CN1C(=O)CNC1=O)N[C@H]1CCCN(c2ncccn2)C1 91738220 NPXVIYHDKASSII-JTQLQIEISA-N 318.337 -0.887 0 50 DBAA Cn1cc(N2CC[C@@H](NS(=O)(=O)c3cccnc3)C2=O)cn1 117930674 DURKKSASDUGZDG-GFCCVEGCSA-N 321.362 -0.101 0 50 DBAA O=C1CN(C(=O)c2cn([C@@H]3CCOC3)nn2)CN1CC1CC1 333338561 SGLIFEXSERNDDO-LLVKDONJSA-N 305.338 -0.109 0 50 DBAA COCCCNC(=O)[C@H]1CC[C@H](C(=O)O)N1c1cnn(C)c1 630650785 QBRBFSRWFDSTHV-VXGBXAGGSA-N 310.354 -0.005 0 50 DBAA CN(CC1(O)CCOCC1)C(=O)CN1CCCC[C@H](O)C1=O 644444686 QMHDHHOAFSIVLU-LBPRGKRZSA-N 314.382 -0.640 0 50 DBAA COC(OC)C(=O)N1CCN(S(=O)(=O)CC(C)C)CC1 952876767 FAJFWFRFSSMYDX-UHFFFAOYSA-N 308.400 -0.265 0 50 DBAA CC(=O)N[C@H]1[C@H](O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O 5480959 OIXDAEIOQFFRMF-BXLXJSPXSA-N 309.318 -0.317 0 50 DBAA in-vitro CN(C)S(=O)(=O)N1CCC(C(=O)NC[C@@H]2CCCO2)CC1 13683337 WZWGDGHTVMAOKT-LBPRGKRZSA-N 319.427 -0.200 0 50 DBAA CCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 20029276 LLDTTYKVDVOEIZ-UHFFFAOYSA-N 307.354 -0.714 0 50 DBAA O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c(O)cc2o1 25559151 UFDDFJWEPZGPEV-YXCITZCRSA-N 310.258 -0.684 0 50 DBAA CC(=O)N1CCN(Cc2nccn2C)[C@H]2CS(=O)(=O)C[C@H]21 72477658 QGPDFFLMIOGJMR-NWDGAFQWSA-N 312.395 -0.750 0 50 DBAA NC(=O)NC(=O)CCNC(=O)[C@@H]1CCN1Cc1ccccc1 253431511 RHLNADPSEMKKPS-LBPRGKRZSA-N 304.350 -0.038 0 50 DBAA CNS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H]2C(=O)O)s1 262737469 IPQFSZAVKMYGIY-SFYZADRCSA-N 318.376 -0.007 0 50 DBAA O=C(NCCCN1CCCC[C@H]1CO)C(=O)N1CCOCC1 584886135 DFWQGLRXAMTIIJ-ZDUSSCGKSA-N 313.398 -0.802 0 50 DBAA CO[C@@H]1COC[C@H]1n1cc(C(=O)N2CCOC(F)(F)C2)nn1 888100393 HHCILUYWERRBMI-NXEZZACHSA-N 318.280 -0.070 0 50 DBAA C[C@H](O)[C@H](O)CN1C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1 930925594 AYYIUXKPVNKZGZ-SPWCGHHHSA-N 318.373 -0.155 0 50 DBAA CN(Cc1cnn2c1CNCC2)C(=O)[C@H]1CC[C@@H](C(=O)O)O1 2325849485 QQEJBXIEHQREGF-NEPJUHHUSA-N 308.338 -0.423 0 50 DBAA O=C1NC[C@H]2CN(c3cncc(C(=O)N4CCCC4)n3)C[C@@H]12 2356136713 GQZSCIXRFVTEFU-WDEREUQCSA-N 301.350 -0.105 0 50 DBAA CC(C)[C@@H](NS(=O)(=O)N(C)C)c1nnc2n1CCNCC2 67603794 LTBFZUURTRQBED-LLVKDONJSA-N 316.431 -0.483 0 50 DBAA Cc1n[nH]c(C)c1S(=O)(=O)NC[C@@H]1CN(C)C(=O)CO1 74773069 MWAXJISTISVCMK-SECBINFHSA-N 302.356 -0.838 0 50 DBAA COCCC[C@]1(CO)CCCN(C(=O)CNS(C)(=O)=O)C1 92003471 TZIROHONJXPVNY-CYBMUJFWSA-N 322.427 -0.437 0 50 DBAA CN1CCN(C)[C@H](CC(=O)NCCCc2nnc(N)s2)C1 299790472 BPLHVBJKISRUGB-SNVBAGLBSA-N 312.443 -0.195 0 50 DBAA C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCN(C(=O)C2CC2)C1 333854727 OHCZJLHGBXDQQO-SECBINFHSA-N 303.384 -0.695 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N2C[C@@H](O)C3(CC3)C2)co1 368739814 KJEVSVUOROREPH-SECBINFHSA-N 300.336 -0.215 0 50 DBAA CN(C)C(=O)N1CCN(C(=O)CN2CCOCC2)C(C)(C)C1 408127429 FAUHENCLMMRHTO-UHFFFAOYSA-N 312.414 -0.077 0 50 DBAA O=C(NS(=O)(=O)C[C@@H]1CCCO1)[C@@H]1CC(=O)N(C2CC2)C1 408428432 UQJYKATXJNDBDR-KOLCDFICSA-N 316.379 -0.378 0 50 DBAA NC[C@H]1CN(S(=O)(=O)c2cc(C(N)=O)cs2)CCO1 534588474 CFNPJPWLWSHLBR-QMMMGPOBSA-N 305.381 -0.805 0 50 DBAA CC(C)C(=O)N1CCC[C@@H](NC(=O)CCCS(N)(=O)=O)C1 670445481 CUUAFIBOPGCLQS-LLVKDONJSA-N 319.427 -0.182 0 50 DBAA NC(=O)c1cncc(N2CC[C@@H]3OCc4cnnn4[C@@H]3C2)n1 1076088237 NONZKYMFWNGPNS-MNOVXSKESA-N 301.310 -0.483 0 50 DBAA O=C(O)C[C@@H]1CN(C(=O)Cn2cccn2)C[C@@H]1c1cnn[nH]1 1076152223 LQBZCDUBFTWGOK-ZJUUUORDSA-N 304.310 -0.282 0 50 DBAA CC[C@H](CS(=O)(=O)N1CC[C@H](NS(C)(=O)=O)C1)OC 1434552801 NBRUZPIPRGNRKK-VHSXEESVSA-N 314.429 -0.635 0 50 DBAA Cc1cc(CN2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)on1 1529114131 LOZHNBJDGYOIPK-JQWIXIFHSA-N 303.384 -0.333 0 50 DBAA CN(C)S(=O)(=O)CCCN1C[C@@H]2COCC[C@]2(C(=O)O)C1 1772703638 YXROSSHIENHQGM-YPMHNXCESA-N 320.411 -0.309 0 50 DBAA Cn1nc(C2CC2)nc1CC(=O)N[C@@H]1CNC[C@@H]1n1cccn1 1875392687 ONXDNWLKBQAAPD-NEPJUHHUSA-N 315.381 -0.239 0 50 DBAA Cn1c(O)ncc(CC(=O)N2CCC[C@@]23CCCNC3=O)c1=O 2356134519 QIOYGKMOBUCJRU-OAHLLOKOSA-N 320.349 -0.700 0 50 DBAA CC(C)=CC(=O)N1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)O)C1 91845829 YWHWTGPPROWOSR-GWCFXTLKSA-N 316.379 -0.243 0 50 DBAA COCC(=O)N1CC[C@]2(O)CCN(c3cc(N)ncn3)C[C@@H]2C1 95356257 BYJKEHCYWHCBRZ-IAQYHMDHSA-N 321.381 -0.505 0 50 DBAA CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OC1CCCCC1 239038919 FDLAXPMYQUZWTM-IKOXMDCHSA-N 303.355 -0.721 0 50 DBAA biogenic COCCCNC(=O)[C@H](C)N1CCN(C[C@H](C)O)[C@@H](C)C1 247069085 GKBCBXZGLFSDFR-IHRRRGAJSA-N 301.431 -0.086 0 50 DBAA CN1CCN(c2cc([C@@H]3CCOC3)nc(NCCO)n2)CC1 426389486 RRZFONBZZMNCQS-GFCCVEGCSA-N 307.398 0.137 0 50 DBAA Cn1c(N2CCN3C(=O)OC[C@@H]3C2)nc2c1c(O)nc(=O)n2C 496728364 SYUVMBJZKLOSRV-ZETCQYMHSA-N 320.309 -0.987 0 50 DBAA CN1C[C@H](NC(=O)CN2C(=O)CNC2=O)CC[C@@H]1C(F)(F)F 583618362 PZDKRHOJEUHMOI-HTQZYQBOSA-N 322.287 -0.321 0 50 DBAA CN(C)C1=NC2(CCN(C[C@@H]3CCC(=O)N(C)C3)CC2)C(=O)N1 1775978243 DMRQLVXASCZSCT-GFCCVEGCSA-N 321.425 -0.263 0 50 DBAA Cc1nonc1C(=O)N[C@H]1CC[C@@H](NS(=O)(=O)N(C)C)C1 1857673977 VOCHLMZQWIXUKO-DTWKUNHWSA-N 317.371 -0.575 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(CCCc1cnc3ncnn3c1)C2 1875240628 CVZUOUSYMJUUTR-OLZOCXBDSA-N 316.365 -0.496 0 50 DBAA CN(CC(=O)N1CCC[C@@H](C(=O)O)C1)C(=O)[C@H]1COCCO1 262214587 QFEHYYHEFQNYPP-GHMZBOCLSA-N 314.338 -0.817 0 50 DBAA O=C(CN1CCC[C@](O)(Cn2ccnn2)C1)NCC(F)(F)F 284658753 WAFOMOAGMYPQGL-LLVKDONJSA-N 321.303 -0.217 0 50 DBAA CN1CC[C@@H]2OCCN(S(=O)(=O)Cc3ccon3)[C@@H]2C1 285004990 LQSOSGMZKORTPC-NEPJUHHUSA-N 301.368 -0.091 0 50 DBAA O[C@]1(Cn2ccnn2)CCN(c2nnnn2-c2ccccc2)C1 671466056 GWKNEAIPANLUHH-CQSZACIVSA-N 312.337 -0.105 0 50 DBAA COCCn1cnnc1CNS(=O)(=O)c1cnn(C)c1C 824464039 RCCRBKFWFSFEDZ-UHFFFAOYSA-N 314.371 -0.555 0 50 DBAA O=C(c1cn([C@@H]2COC[C@H]2O)nn1)N1CC(F)(F)C(F)(F)C1 952887585 SZAZMHLAPXBYHN-HTQZYQBOSA-N 324.234 -0.063 0 50 DBAA COC(=O)c1ccc2c(S(=O)(=O)NC[C@H](C)O)ncn2c1 952992829 KFCSWWNWDUDHBG-QMMMGPOBSA-N 313.335 -0.220 0 50 DBAA C[C@]1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C[C@H]1O 1565508777 QJNDFCNAXACHNF-RISCZKNCSA-N 303.322 -0.380 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNC(=O)c2cnc3nccn3c2)N1C 1875402793 LRSCDZZRNPMSPD-ABAIWWIYSA-N 319.365 -0.459 0 50 DBAA CC(=O)N[C@H]1[C@H](O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O 16036474 OIXDAEIOQFFRMF-PLJUSGQGSA-N 309.318 -0.317 0 50 DBAA in-vitro O=C(CCc1nc(-c2ccncc2)no1)N[C@@H]1CCNC[C@H]1O 77302146 YXMXZVNEVYNTMO-VXGBXAGGSA-N 317.349 -0.097 0 50 DBAA COc1ccccc1N1CC[C@@H](NC(=O)[C@@H](C)NC(N)=O)C1=O 268108582 HWFBSIMSKNLLOI-NXEZZACHSA-N 320.349 -0.027 0 50 DBAA Cc1cc(C)n([C@H](C)C(=O)N2C[C@H](N(C)CC(=O)O)[C@H](O)C2)n1 331220270 JGEDKLKJLDMFTH-FRRDWIJNSA-N 324.381 -0.351 0 50 DBAA CCC[C@@H](NC(N)=O)C(=O)N1CCC([C@@H](O)C(=O)OC)CC1 438210676 JNYRBRZCCFFOSH-GHMZBOCLSA-N 315.370 -0.404 0 50 DBAA CN(C)c1nc(CNC(=O)C2=NN3CCCN=C3N2)cs1 649335938 NANBNEVTARNJKQ-UHFFFAOYSA-N 307.383 -0.196 0 50 DBAA Cc1cc(N)n(CC(=O)N2CCN(c3ncccn3)CC2)n1 827957156 UXGOKHGODPYWNJ-UHFFFAOYSA-N 301.354 -0.087 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)CC3(COC)CC3)C2)C1 952849569 WTWJGHFCKKOFKU-LLVKDONJSA-N 323.393 -0.392 0 50 DBAA O=C(O)[C@@H]1CCCN1C(=O)Cn1nnc2ccccc2c1=O 6658470 YAGNZEZXVAHQMT-NSHDSACASA-N 302.290 -0.133 0 50 DBAA CN1CCc2n[nH]c(C(=O)N3CCN4CCN(C)C[C@@H]4C3)c2C1 67805073 LCMFLCLIENVMSN-GFCCVEGCSA-N 318.425 -0.531 0 50 DBAA O=C(O)c1cccc(S(=O)(=O)N2CCN[C@@H](C(=O)O)C2)c1 71771431 CMTNDXPGBBZWEE-SNVBAGLBSA-N 314.319 -0.568 0 50 DBAA CN(CCO)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccs1 72158252 QGQRBSJFRMRTJJ-GFCCVEGCSA-N 311.407 -0.111 0 50 DBAA CCCC[C@H]1C(=O)N(C)CCN1C(=O)Cc1c[nH]c(=O)[nH]c1=O 77320933 MIBAIDOOTOEIAJ-NSHDSACASA-N 322.365 -0.535 0 50 DBAA Cc1n[nH]nc1C(=O)N1CCN(C)[C@@]2(CCNC(=O)CC2)C1 91594676 XFGJDVSIYRMXBI-AWEZNQCLSA-N 306.370 -0.460 0 50 DBAA O=C1C[C@H](N2CCN(CCO)CC2)C(=O)N1c1ccccc1 96793222 RTGLRWQIONSFIL-AWEZNQCLSA-N 303.362 -0.072 0 50 DBAA COC(=O)c1cn(CCNC(=O)NCc2cccn2C)nn1 252478107 ADUBDPCYHXJGFM-UHFFFAOYSA-N 306.326 -0.097 0 50 DBAA CC[C@@H](C(=O)N1C[C@H](N(C)CC(=O)O)[C@H](O)C1)N(CC)CC 328602575 CDRQPVYFEFGTKT-RWMBFGLXSA-N 315.414 -0.305 0 50 DBAA CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H]2CN3CCCN2CC3)O1 372981790 XYZXVTZBJGYNMJ-IHRRRGAJSA-N 324.425 -0.872 0 50 DBAA COCCn1cnnc1CNC(=O)CN1CCCN(C)CC1 426547646 QUJWLQRUGVNYHW-UHFFFAOYSA-N 310.402 -0.822 0 50 DBAA Cc1noc(C[C@]2(O)CCCN(CC(=O)N3CCOCC3)C2)n1 888076908 XFUPYDSFFMNGED-OAHLLOKOSA-N 324.381 -0.394 0 50 DBAA CC(C)CN1CCN(CC(=O)N2CCNCC2)C[C@H]1CCO 1529099685 DUTDRHPBOGLATQ-OAHLLOKOSA-N 312.458 -0.557 0 50 DBAA Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2OCC(=O)N(C)C)cn1 1565525922 YEZRDNOIYYSWGD-AAEUAGOBSA-N 322.365 -0.223 0 50 DBAA Cn1[nH]c(C2CCN(C(=O)[C@H]3CC[C@@H](C(=O)O)O3)CC2)nc1=N 1608073737 VXXWDWVKJKXBBZ-ZJUUUORDSA-N 323.353 -0.434 0 50 DBAA CC1CCN(S(=O)(=O)N2CC[C@@]3(CNC(=O)CO3)C2)CC1 1772807312 MIXCUYUFMXUALP-CYBMUJFWSA-N 317.411 -0.446 0 50 DBAA CN1C[C@]2(C)CN(C(=O)c3cnn(CCO)c3N)C[C@@]2(C)C1 1875394998 FXSLPYCZJUHJGX-HUUCEWRRSA-N 307.398 -0.129 0 50 DBAA CN(C)C(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1ncccc1O 221356262 LIUMBKCMFLHQIS-PWSUYJOCSA-N 323.349 -0.221 0 50 DBAA O=C(CN1CCNCC1=O)NC[C@H](O)c1ccc(Cl)cc1 238005198 MCPCEQKAANJOEN-LBPRGKRZSA-N 311.769 -0.079 0 50 DBAA COc1ccccc1N1CC[C@@H](NC(=O)[C@H](C)NC(N)=O)C1=O 268108584 HWFBSIMSKNLLOI-VHSXEESVSA-N 320.349 -0.027 0 50 DBAA O=C(O)[C@H]1CCN(C(=O)Cn2nnc3ccccc3c2=O)C1 299742197 IPNASCRQHVUMAW-VIFPVBQESA-N 302.290 -0.275 0 50 DBAA COc1ccccc1S(=O)(=O)N1CCOC[C@@H]1C(N)=O 372984322 WUOSNQCPSNOUJC-SECBINFHSA-N 300.336 -0.430 0 50 DBAA C[C@@H]1C[C@H]1N1C[C@@H](NC(=O)C(C)(C)S(C)(=O)=O)CC1=O 408248799 XAGHINQSWKXMSS-KXUCPTDWSA-N 302.396 -0.065 0 50 DBAA Cc1c[nH]ccc1=NCCNC(=O)[C@H](C)N1CCN(C)CC1 426582910 WCXWMNCLISVASE-AWEZNQCLSA-N 305.426 -0.024 0 50 DBAA CCOC(=O)[C@@]1(F)CN(c2nccn(C)c2=O)CC12COC2 585092375 TVUBIYCEEXEMNQ-AWEZNQCLSA-N 311.313 -0.112 0 50 DBAA CCn1nc(C)c(CN2CCS(=O)(=O)C[C@H]2CCO)n1 932311532 LMUVCMFZOWKVID-LLVKDONJSA-N 302.400 -0.412 0 50 DBAA COc1cc(C)c(C)cc1S(=O)(=O)N[C@H]1CNC[C@@H]1O 1565508825 PJUGCIYEDXHIIF-QWRGUYRKSA-N 300.380 -0.077 0 50 DBAA O[C@@]1(Cn2ccnc2-c2cc3n(n2)CCCNC3)CCNC1 1857728744 BIJGYAKSQFIMOO-HNNXBMFYSA-N 302.382 -0.036 0 50 DBAA C[C@@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C 158211 BTGVISSLGNVKTR-RXMQYKEDSA-N 317.143 -0.423 0 50 DBAA CN1C(=O)COc2ccc(C(=O)N3CC[C@@](C)(O)[C@@H](O)C3)cc21 96149698 FJNKZCQVBIWDAU-XJKSGUPXSA-N 320.345 0.000 0 50 DBAA Cc1noc(C)c1S(=O)(=O)N1CCN2CCNC(=O)[C@H]2C1 106241916 ODRKDEYHJIWDKD-SNVBAGLBSA-N 314.367 -0.904 0 50 DBAA C[C@@H]1CCCN(C(=O)CCN2CCCS2(=O)=O)[C@H]1CN 179224823 LCMGULAFHKASLA-NEPJUHHUSA-N 303.428 -0.002 0 50 DBAA CCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)NC)o1 222941405 LWRCPSYGFLRPLK-SECBINFHSA-N 309.322 -0.245 0 50 DBAA COCCCn1cnnc1CNC(=O)Cn1ccccc1=O 584894198 XCEWJJLHOXTZQV-UHFFFAOYSA-N 305.338 -0.207 0 50 DBAA O=C(N[C@H]1CCC[C@H]1CCO)C(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 898024838 YJGSWYXSHINWKC-HPCHECBXSA-N 310.394 -0.117 0 50 DBAA COCC(=O)N1[C@@H](C)CN(CC(=O)N=c2cccn[nH]2)C[C@H]1C 1875271477 IFPQRCPNZCVFTD-TXEJJXNPSA-N 321.381 -0.595 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccn3ncnc3c2)N1C 1875402361 DOKQZBGSXOTWIE-ABAIWWIYSA-N 319.365 -0.459 0 50 DBAA Cn1[nH]c(C(=O)N2CCC[C@]23CCCN(C2CC2)C3=O)nc1=O 2356142044 AYHADINEVCOAJH-HNNXBMFYSA-N 319.365 -0.132 0 50 DBAA COCCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C 5148035 SJIZLURTQWLWAA-SECBINFHSA-N 320.353 -0.163 0 50 DBAA O=C1N[C@@H](CO)C(=O)N2C[C@@H](NCc3ccccc3F)C[C@@H]12 14535628 PEBWYWLQIHOYQE-DRZSPHRISA-N 307.325 -0.625 0 50 DBAA O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1CCOC[C@@H](O)C1 77470858 YIEUZVUNSDJMKI-LBPRGKRZSA-N 321.312 -0.301 0 50 DBAA COc1cn(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)cc1=O 253402035 FZNPFTODUMBCAI-SNVBAGLBSA-N 314.363 -0.531 0 50 DBAA Cn1nccc1S(=O)(=O)N[C@@H](C(=O)O)C1CCOCC1 776527232 RYMTZYYSJXTJLJ-SNVBAGLBSA-N 303.340 -0.422 0 50 DBAA COCCN(CCOC)C1CN(S(=O)(=O)c2ncc[nH]2)C1 952876911 HTKBLBKWFKAFQQ-UHFFFAOYSA-N 318.399 -0.623 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NCCn2cc(Cl)cn2)C1 952970937 FXSLDQWHUPMVLV-SNVBAGLBSA-N 313.789 -0.150 0 50 DBAA O=C(CCc1ncc(F)cn1)N1CCS(=O)(=O)CCO1 1875308667 QSMMFNWRGDQNIM-UHFFFAOYSA-N 303.315 -0.263 0 50 DBAA CCCn1ccnc1CN1CCN2C(=O)CN(C)C(=O)[C@@H]2C1 65398223 ORKGXXCIHKXCOQ-LBPRGKRZSA-N 305.382 -0.222 0 50 DBAA COCC[C@]1(CO)CCCN(CC(=O)N2CCOCC2)C1 91452127 DLPULMQRHVAFCE-OAHLLOKOSA-N 300.399 -0.044 0 50 DBAA O=C(CCn1cncn1)N1CCC2(CC1)[C@@H](OCCO)C[C@H]2O 91468848 RRAHOCOOQYLPMJ-OLZOCXBDSA-N 324.381 -0.581 0 50 DBAA COCCOCCOCCOCCOCCS(=O)(=O)O 390835913 ZWHMRCZZWNHUNQ-UHFFFAOYSA-N 316.372 -0.413 0 50 DBAA CN(C)S(=O)(=O)CCC(=O)N1CC[C@@](O)(C(F)(F)F)C1 408396742 QEBQPWFNSNMCBX-VIFPVBQESA-N 318.317 -0.206 0 50 DBAA CS(=O)(=O)NCCNC(=O)c1ccccc1-n1cnnc1 426486088 VMDFQWNYOAXKNV-UHFFFAOYSA-N 309.351 -0.454 0 50 DBAA NC(=O)c1csc(S(=O)(=O)N2C[C@@H]3CCN[C@@H]3C2)c1 534632404 LEIYHPOVDASFHA-IONNQARKSA-N 301.393 -0.171 0 50 DBAA COC(=O)C1(CNC(=O)c2cccc(-n3[nH]nnc3=N)c2)CC1 585131994 MJEAWHDYUFAGBH-UHFFFAOYSA-N 316.321 -0.242 0 50 DBAA CNC(=O)c1noc(CNC(=O)N(C)Cc2ncc(C)[nH]2)n1 823836854 MFDHOTRZTQNGJI-UHFFFAOYSA-N 307.314 -0.198 0 50 DBAA COCCN1CC[C@H](N[C@H]2COC[C@H]2Oc2cnn(C)c2)C1 888094323 KCHFYEYKQBBXCD-AEGPPILISA-N 310.398 -0.123 0 50 DBAA O=C(CN1CCCNC1=O)N[C@@H]1C[C@@H](Cn2cccn2)C[C@H]1O 1875403597 WKQIHDFFUBKCCZ-JHJVBQTASA-N 321.381 -0.446 0 50 DBAA O=C(c1cc(CO)cc(CO)c1)N1CCNC(=O)C(F)(F)C1 2325804772 ONQSFWDXBMYGRV-UHFFFAOYSA-N 314.288 -0.122 0 50 DBAA Cn1nnc([C@H]2CN(C(=O)c3ccc4ncnn4c3)CCO2)n1 2356164267 MGZMTAZMPWNGCE-SNVBAGLBSA-N 314.309 -0.534 0 50 DBAA CC1(C)O[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 12958512 LCCLUOXEZAHUNS-YLJFRXORSA-N 307.310 -0.182 0 50 DBAA biogenic Nc1nc(NCCCc2nnn[nH]2)cc(N2CCOCC2)n1 65527458 HHZGHKDPGIXTHF-UHFFFAOYSA-N 305.346 -0.547 0 50 DBAA CN(C[C@H](O)CO)c1nc(-c2cccnc2)nc2c1CCNC2 71721641 XPHATXHHBYKKRJ-LBPRGKRZSA-N 315.377 -0.026 0 50 DBAA O=C(c1cn2ccsc2n1)N1C[C@H](O)[C@@H](N2CCOCC2)C1 71774699 GQAUJFIVWCSEPL-RYUDHWBXSA-N 322.390 -0.087 0 50 DBAA CSCc1noc(CNC(=O)CN2C(=O)CN(C)C2=O)n1 244734348 NDXQOCDDYFWTGO-UHFFFAOYSA-N 313.339 -0.557 0 50 DBAA NC(=O)c1ccc(NC(=O)CN2C[C@@H]3CC[C@H](C2)C(=O)N3)cc1 244872922 WGYQRKIQFRKHQR-YPMHNXCESA-N 316.361 -0.066 0 50 DBAA Cc1cnn(CCCNC(=O)NCCNS(C)(=O)=O)c1 534647202 FXACJCXXLLOUBX-UHFFFAOYSA-N 303.388 -0.570 0 50 DBAA CS(=O)(=O)N1CCC(CNC(=O)CN2CCCC2=O)CC1 952989565 SLDFDFXINRQSKX-UHFFFAOYSA-N 317.411 -0.603 0 50 DBAA Cc1nnc(N2C[C@@H](C(=O)N3CCCNC(=O)C3)CC2=O)s1 1857738878 CFSHYLNGNUUGGJ-VIFPVBQESA-N 323.378 -0.452 0 50 DBAA CN1CCc2[nH]nc(C(=O)N3C[C@H]4COC[C@@H](C3)CN4C)c2C1 1875246285 FCZQFRSZJWYSQA-NEPJUHHUSA-N 319.409 -0.200 0 50 DBAA O=C1NC[C@H]2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C[C@@H]12 2356136223 LICPXUMYKICJKS-CMPLNLGQSA-N 308.359 -0.012 0 50 DBAA Cc1cc(C)n2nc(C(=O)NC[C@H]3CCS(=O)(=O)C3)nc2n1 74159069 NCFULPPYIHWCJK-SNVBAGLBSA-N 323.378 -0.094 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCc1ccccc1-n1cncn1 91603461 ABOLIXCHIQJJKO-UHFFFAOYSA-N 314.305 -0.565 0 50 DBAA C[C@@H]1CN(C(=O)c2cn(C)c(=O)[nH]c2=O)C[C@@]1(O)C1CCC1 91807692 OVRPLKNSMLCHNN-PSLIRLAXSA-N 307.350 -0.303 0 50 DBAA Cc1cc(O)cc(=O)n1CC(=O)N1CC(=O)N(CC2CC2)C1 279611633 XTGXSOOGHYRMBR-UHFFFAOYSA-N 305.334 -0.099 0 50 DBAA O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@@H]1CCS(=O)(=O)N1 652050655 IZXDUALHEFKPEX-WDEREUQCSA-N 312.347 -0.510 0 50 DBAA CNS(=O)(=O)C[C@@H]1CCCN1C(=O)C1(C(=O)O)CC=CC1 663098646 MRLIJIITTHPJMJ-JTQLQIEISA-N 316.379 -0.052 0 50 DBAA CC(C)C(=O)N[C@H]1CCCCN(Cc2nn(C)c(=O)n2C)C1=O 952849912 HSNYNEDKEJIERR-NSHDSACASA-N 323.397 -0.228 0 50 DBAA NC(=O)C1(C(=O)N2C[C@@H](CO)C[C@@H](CN3CCCC3)C2)CC1 1565529531 WHJMWDYYQUUGDB-STQMWFEESA-N 309.410 -0.195 0 50 DBAA O=C1CO[C@]2(CCN(C(=O)c3nnc4n3CCCC4)C2)CN1 1772815809 XXHFOTVSTRKKMV-CQSZACIVSA-N 305.338 -0.655 0 50 DBAA COCCN(C)CC(=O)N1C[C@H](C(=O)O)C2(CCOCC2)C1 1775981961 FCXVEMOTJXBZAH-GFCCVEGCSA-N 314.382 -0.096 0 50 DBAA Cc1cn(CC(=O)N2CCO[C@H]3C[C@H](CO)C[C@@H]32)c(=O)nc1O 1857712026 DLHTVEGHOCPETH-WOPDTQHZSA-N 323.349 -0.744 0 50 DBAA NC1CC2(C1)[C@H]1CCCN1CCN2C[C@@H](O)CN1CCCC1=O 1875274096 GUPYHFNUILLVDG-KRIMKBQASA-N 322.453 -0.390 0 50 DBAA CCN(C(=O)CCc1nc(O)n[nH]1)[C@H]1CCS(=O)(=O)C1 2100539822 ZTGRPYQJEQYVOA-QMMMGPOBSA-N 302.356 -0.522 0 50 DBAA COC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 4763140 QWGCABODXPAQFR-JQWIXIFHSA-N 324.333 -0.049 0 50 DBAA O=C1[C@H]2CC[C@H](CN(C(CO)CO)C2)N1Cc1cscn1 95523873 OAHBZEZZZJXUFV-CMPLNLGQSA-N 311.407 -0.081 0 50 DBAA C[C@H]1OCCN[C@@H]1C(=O)N1CCC(CN2CCOCC2)CC1 262080432 CJSHSRFDSHTCCL-HIFRSBDPSA-N 311.426 -0.066 0 50 DBAA C[C@H](N[C@@H]1CCO[C@H]1C1CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 333005735 ZCWAZOQUNQITHU-SQNXGDPESA-N 316.423 -0.165 0 50 DBAA COC1(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CCC1 408172117 RWOFXPQDWPPJMO-GFCCVEGCSA-N 316.423 -0.113 0 50 DBAA CN(C)C(=O)N1CCC(C(=O)NCCc2nc(N)n[nH]2)CC1 426496620 CKWZTIWIPCARCF-UHFFFAOYSA-N 309.374 -0.561 0 50 DBAA Cc1nc2ccc(N3C[C@@H](O)[C@H](Oc4cnn(C)c4)C3)nn2n1 624423467 HWGITQUJIPDUOE-VXGBXAGGSA-N 315.337 -0.205 0 50 DBAA CN1CCN(S(=O)(=O)c2cccc3nn(C)nc23)CC1=O 670445163 UGHFTTNYWWQCDC-UHFFFAOYSA-N 309.351 -0.569 0 50 DBAA CN1CCN([C@H]2CCN(S(=O)(=O)c3cnn(C)c3)C2)CC1 823789463 SHYTXHOHUUIIEI-LBPRGKRZSA-N 313.427 -0.570 0 50 DBAA CN(C(=O)c1n[nH]c2c1CCCC2)[C@H]1CS(=O)(=O)C[C@@H]1O 1565505988 JHKPRQOVQHUNHQ-QWRGUYRKSA-N 313.379 -0.482 0 50 DBAA C[C@@](O)(CCO[P@@](=O)(O)OP(=O)(O)O)CC(=O)O 8216889 SIGQQUBJQXSAMW-ZCFIWIBFSA-N 308.116 -0.172 0 50 DBAA endogenous,in-man CN(C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)[C@@H]1CCNC1 179080796 OXTYIWRELSLYRW-LLVKDONJSA-N 316.361 -0.100 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N2CCNCC2)ccc1F 237345309 OVGPWGJPFODHAK-UHFFFAOYSA-N 301.343 -0.221 0 50 DBAA CO[C@@H]1COC[C@H]1n1cc(C(=O)N(C)CC(C)(C)CO)nn1 424515002 BLLNGVJYESSSHT-VXGBXAGGSA-N 312.370 -0.045 0 50 DBAA CN1CCN(S(=O)(=O)N2CCC[C@@]3(CCN(C)C3)C2)CC1 823791252 LLKMQOYXBARZFD-AWEZNQCLSA-N 316.471 -0.104 0 50 DBAA CO[C@@H]1CN(C(=O)C2=NN(C)C(=O)CC2)C[C@H]1c1cn(C)nn1 886075470 LSDXVPDHRCOGRS-JOYOIKCWSA-N 320.353 -0.636 0 50 DBAA Cc1cc(N)n(CC(=O)N2C[C@H](O)[C@H](Cc3cc(C)[nH]n3)C2)n1 1704336026 SRDMVXYKKMKJHP-YPMHNXCESA-N 318.381 -0.133 0 50 DBAA Cc1nnc(N2C[C@H](C(=O)NCCc3cnn[nH]3)CC2=O)s1 1857735690 GTZRQMKMQRNOPD-MRVPVSSYSA-N 321.366 -0.324 0 50 DBAA Cc1cccc(C(=O)N2CCN3C(=O)[C@H](CO)NC(=O)[C@H]3C2)c1 14733327 HVFFAOVOSZFOCL-QWHCGFSZSA-N 317.345 -0.861 0 50 DBAA Cc1nc2c(c(N3CCCC3)n1)CCN(C(=O)CNC(N)=O)C2 72154672 LZKYZHDBOZPESW-UHFFFAOYSA-N 318.381 -0.062 0 50 DBAA O=C(N[C@@H]1COC2(CCNCC2)C1)c1cnc2nc[nH]n2c1=O 216142346 DPDLDZKXZXJXOY-VIFPVBQESA-N 318.337 -0.942 0 50 DBAA O=C1CN(CC(=O)N[C@H]2CCCN(c3ncccn3)C2)C(=O)N1 222357486 UBEDSLKCJWYXAF-JTQLQIEISA-N 318.337 -0.887 0 50 DBAA O=C(Cn1cnnn1)N[C@@H]1CCOC[C@H]1Oc1ccccn1 222594400 LSZAEMXLAVTAEN-GHMZBOCLSA-N 304.310 -0.579 0 50 DBAA CC1CCN(CC(=O)N2CC[C@@](O)(Cn3ccnn3)C2)CC1 671606246 XUVOKEIYBNMPEO-HNNXBMFYSA-N 307.398 -0.027 0 50 DBAA Cn1c(Cn2cc(O[C@@H]3CCC[C@@H]3N)cn2)cc(=O)n(C)c1=O 1775958181 IZPFXTZPZMXVGS-QWHCGFSZSA-N 319.365 -0.413 0 50 DBAA Cn1c(C(=O)NCc2nc3ncccc3o2)cc(=O)n(C)c1=O 1857707013 WENQCHUTKAONPT-UHFFFAOYSA-N 315.289 -0.450 0 50 DBAA NCc1cccc(NC(=O)C(=O)NCC23CC(CO)(CO2)C3)c1 1875321500 KYSLWXLDOSEFRB-UHFFFAOYSA-N 319.361 -0.259 0 50 DBAA C[C@H]1C(=O)N2CCC[C@H]2c2nnc(CN(C)S(C)(=O)=O)n21 2356145043 YGKSMYUFSIFNQF-IUCAKERBSA-N 313.383 -0.092 0 50 DBAA COc1ccc(C(N)=O)cc1S(=O)(=O)N1CCOCC1 103479 OJLVMBMEVMUCLU-UHFFFAOYSA-N 300.336 -0.185 0 50 DBAA CC(=O)Nc1nonc1OCCOc1nonc1NC(C)=O 3016736 FMJNJSAJBLVJEY-UHFFFAOYSA-N 312.242 -0.173 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)N2CCC(c3ncn[nH]3)CC2)C1 91665277 RKSPOPZVIMQOFZ-LBPRGKRZSA-N 320.397 -0.292 0 50 DBAA NC(=O)[C@]12[C@H]3[C@H]4[C@H]5[C@H]([C@@H]5[C@H]31)[C@H]2n1c(=O)n(-c2ccccc2)c(=O)n14 101045730 DPTXGBFLRIRMFQ-IABGVWLBSA-N 322.324 -0.496 0 50 DBAA CCn1c(=O)oc2cc(S(=O)(=O)NCC(=O)O)ccc21 262487032 WRKOVGAUFIRARZ-UHFFFAOYSA-N 300.292 -0.023 0 50 DBAA COc1cc(CC(=O)N2C[C@@H](O)C[C@H]2CO)cc(OC)c1O 331331171 HUGFVPRDPNDQSM-QWRGUYRKSA-N 311.334 -0.094 0 50 DBAA NC(=O)c1csc(S(=O)(=O)NC[C@@]2(O)CCCNC2)c1 426620321 ZPUBKULWXPIWEX-LLVKDONJSA-N 319.408 -0.760 0 50 DBAA O=C(NCCNC(=O)c1ccc(F)cc1)N[C@H]1COC[C@@H]1O 534579768 FCHJWSSLQFKKEH-RYUDHWBXSA-N 311.313 -0.386 0 50 DBAA C[C@](O)(CNC(=O)c1cn(CC(N)=O)nn1)C1CCCCC1 190496078 IPRIVFPXTYRMQL-AWEZNQCLSA-N 309.370 -0.176 0 50 DBAA NC(=O)COc1ccc(C(=O)N2CCc3nn[nH]c3C2)cc1 358651342 SHKWPFNWHCLRHD-UHFFFAOYSA-N 301.306 -0.133 0 50 DBAA Cn1nc(C(=O)N[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)ccc1=O 640873092 AVEVVSBVAUAVSG-WZRBSPASSA-N 306.366 -0.502 0 50 DBAA Cn1cc(C(=O)N2CC[C@@H](NC(=O)C34CC(C)(CO3)C4)C2)nn1 1875347318 TYEABVUPGJUDQN-SFNBMPIDSA-N 319.365 -0.285 0 50 DBAA C[C@@H](O)Cn1cnc2c(N(C)Cc3cn(C)nn3)ncnc21 2325815196 NEYBPGLMDCRUDK-SECBINFHSA-N 302.342 -0.028 0 50 DBAA CCOC(=O)Cc1c(C(=O)OCC)nnn1-c1nonc1N 50547 NGRJJIWYOZUVSW-UHFFFAOYSA-N 310.270 -0.485 0 50 DBAA CC(=O)N1C(=O)N(C(C)=O)C2C1N(C(C)=O)C(=O)N2C(C)=O 344741 KIHGYZTVBURVBA-UHFFFAOYSA-N 310.266 -0.700 0 50 DBAA Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCN(C)C 6909026 JKNVMPVJAHMWRX-UHFFFAOYSA-N 304.354 -0.064 0 50 DBAA Cc1nnnn1CCC(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12 299798764 SGFHEHFUMZFZEL-RYUDHWBXSA-N 318.341 -0.664 0 50 DBAA COCCn1cc(NC(=O)CN2CCCC[C@@H](O)C2=O)cn1 644315992 CKRRGPUBQXXYTD-GFCCVEGCSA-N 310.354 -0.159 0 50 DBAA O=S(=O)(c1cnn2ncccc12)N1C[C@H]2CCO[C@@]2(CO)C1 1875317904 FOQHYMJERKBODJ-ZWNOBZJWSA-N 324.362 -0.499 0 50 DBAA O=C(NCCCOC(F)F)c1ccn(Cc2nc(=O)o[nH]2)n1 2325821877 JFORFTROFOMAJO-UHFFFAOYSA-N 317.252 -0.033 0 50 DBAA CCn1c([C@@H]2CCCNC2)nn(CCCn2cnnn2)c1=O 67756407 GIBVOOTZEOPNCM-LLVKDONJSA-N 306.374 -0.392 0 50 DBAA CN1CCC2(CC1)CN(C(=O)CCCn1cnnn1)CCN2C 67872424 SLBSBWUCCWBIPO-UHFFFAOYSA-N 321.429 -0.308 0 50 DBAA Cc1nscc1C(=O)N1CCO[C@@H](CN(C)CC(N)=O)C1 276350632 HSHYQSNOGWYYPI-JTQLQIEISA-N 312.395 -0.290 0 50 DBAA CN(C)C(=O)c1cccnc1N1CC[C@@]2(CNC(=O)CO2)C1 1772810483 INPFEMAJZIQUJY-OAHLLOKOSA-N 304.350 -0.121 0 50 DBAA CS(=O)(=O)c1ccc(N2CC[C@]3(CNC(=O)CO3)C2)nc1 1775983631 PPUXUXYQNWBNNU-ZDUSSCGKSA-N 311.363 -0.420 0 50 DBAA CC(=O)NCC1=CCCN(CCn2c(=O)cc(C)[nH]c2=O)C1 65525530 PHOPKPGMDNBYSM-UHFFFAOYSA-N 306.366 -0.387 0 50 DBAA CCn1cc(NC(=O)N2CCCN([C@H]3COC[C@@H]3O)CC2)nn1 95503848 PMUGLOZSEVVQNN-RYUDHWBXSA-N 324.385 -0.403 0 50 DBAA CN(CC(=O)O)[C@@H]1CN(C(=O)C[C@@H]2CCCCO2)C[C@H]1O 328602960 DKHYODFQPRAPGC-QJPTWQEYSA-N 300.355 -0.466 0 50 DBAA CN1CCC[C@@H]1C(=O)N1CCN(c2cncc3nncn23)CC1 368065428 VWDKUVQORVBTPC-GFCCVEGCSA-N 315.381 -0.133 0 50 DBAA O=C(O)CCC(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 534651672 PQOSGXZMKNGWIR-UHFFFAOYSA-N 319.383 -0.664 0 50 DBAA COc1cccc(O)c1S(=O)(=O)N1CC(NC2COC2)C1 1615057591 UKBYYASGEPUOCO-UHFFFAOYSA-N 314.363 -0.238 0 50 DBAA Cn1nccc1COCC(=O)N1C[C@@H]2COCC[C@]2(C(N)=O)C1 1775956925 QMLDNNZPFKHIJG-ABAIWWIYSA-N 322.365 -0.713 0 50 DBAA O=C(C1CN([C@H]2CCOC2)C1)N1CCc2c(O)nc(O)nc2C1 1875308095 YMMZRNBIWXGPEQ-JTQLQIEISA-N 320.349 -0.507 0 50 DBAA CCOCCO[C@@H](C)C(=O)N=c1nc[nH]n1-c1ncccn1 1875315914 MQMLRQKXAHOHLP-JTQLQIEISA-N 306.326 -0.141 0 50 DBAA CCOC(=O)c1c[nH]nc1S(=O)(=O)N1CCN(CC)CC1 21883902 GIIUMCXFBJGJOB-UHFFFAOYSA-N 316.383 -0.087 0 50 DBAA in-vitro O=P(O)(O)c1ccnc(-c2cc(P(=O)(O)O)ccn2)c1 34752479 MQBIGZBUVUVDKE-UHFFFAOYSA-N 316.146 -0.250 0 50 DBAA O=C1NCCN2CCN(Cc3ccc(-n4cncn4)cc3)C[C@@H]12 65461874 WUDBDHCWEBRARU-HNNXBMFYSA-N 312.377 -0.117 0 50 DBAA O=C1NCCNC12CCN(c1nnnn1-c1ccccc1)CC2 67755395 JONLOFKDAQWJKR-UHFFFAOYSA-N 313.365 -0.279 0 50 DBAA O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1cccn2cnnc12 218109818 PTNLEZHMULVVKR-GHMZBOCLSA-N 320.305 -0.282 0 50 DBAA Cc1cc(N)n(CC(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1 299777161 ANFTUQBDBBFAFW-RYUDHWBXSA-N 317.353 -0.262 0 50 DBAA CC(=O)N[C@H](C)C(=O)NC1CC(N(CC(=O)O)CC2CC2)C1 351290282 PLRCPFIUUNRIRX-UHEGKEBESA-N 311.382 -0.045 0 50 DBAA NCCN(Cc1ccccc1)S(=O)(=O)C[C@H]1CNCCO1 630092193 CCAQKXQVLIAARH-CQSZACIVSA-N 313.423 -0.235 0 50 DBAA CN1CCO[C@@H](CNC(=O)N[C@@H]2CCOC2)[C@@H]1c1cnn(C)c1 660944950 HYJZFNBRCIMSJF-RDBSUJKOSA-N 323.397 -0.120 0 50 DBAA CC(C)n1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 20026513 HEQCDBKQUCHHLT-UHFFFAOYSA-N 321.381 -0.153 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NCCSc2cn[nH]n2)C1 55054110 ATTNCPNPKFHCAL-SECBINFHSA-N 312.399 -0.790 0 50 DBAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(N)=O)c(OC)c1 72153329 RYEJHSGVZDFCNL-LBPRGKRZSA-N 307.350 -0.120 0 50 DBAA Cn1c(CN2CCOCC2)nnc1C1CCN(CC(N)=O)CC1 77339910 ATAWQEYZRGZLJN-UHFFFAOYSA-N 322.413 -0.688 0 50 DBAA CC[C@H]1CN(C(=O)N[C@H]2[C@@H]3CNC[C@@H]32)C[C@H](C)S1(=O)=O 333774959 CQPRHRLSSCYEKV-KKJSVHSVSA-N 301.412 -0.189 0 50 DBAA CN1CCC[C@H]1C(=O)N1CCN(c2cncc3nncn23)CC1 368065429 VWDKUVQORVBTPC-LBPRGKRZSA-N 315.381 -0.133 0 50 DBAA Cc1ccn2c(C(=O)NCCS(=O)(=O)N(C)C)nnc2n1 426490694 XIIXHTLPVVNCSX-UHFFFAOYSA-N 312.355 -0.946 0 50 DBAA Cc1nc2ncc(C(=O)N[C@H]3CCc4c[nH]nc4C3)c(=O)n2[nH]1 584890052 SDVXSDCQFPRDNM-VIFPVBQESA-N 313.321 -0.264 0 50 DBAA CCN1CCN(C(=O)CN2CCCC[C@H](O)C2=O)[C@@H](C)C1=O 606444818 HCOLATLRMYYCHG-RYUDHWBXSA-N 311.382 -0.561 0 50 DBAA CCn1nccc1NC(=O)C[C@H]1CS(=O)(=O)CCN1C 644276586 ITDKTOVUEOWRCZ-JTQLQIEISA-N 300.384 -0.040 0 50 DBAA CN1CCCN(CC(=O)NCCCN2CCC[C@@H](O)C2)CC1 828627414 QWMCDWBEHDNQGF-OAHLLOKOSA-N 312.458 -0.413 0 50 DBAA CC(C)N1C[C@H](NC(=O)Cn2ncn3nccc3c2=O)CC1=O 1776002423 YLWNYKVLMPJHAU-SNVBAGLBSA-N 318.337 -0.984 0 50 DBAA CN=c1[nH]c(N2C[C@@H](O)[C@H](CC(=O)N(C)C)C2)ncc1Cl 1875398405 OWVXCUQXESVTIJ-PSASIEDQSA-N 313.789 -0.131 0 50 DBAA O=C1N(CCO)CCC[C@]12CCN(CCCn1cnnn1)C2 91441635 QFPYHMJIMBTEGP-CQSZACIVSA-N 308.386 -0.630 0 50 DBAA O=C(NCCNc1nccc(C(F)(F)F)n1)[C@H]1C[C@@H](O)CN1 238000216 MCNSGHDCZZSZNH-HTQZYQBOSA-N 319.287 -0.254 0 50 DBAA O=C(O)[C@H]1CCCN(C(=O)CCN2CCCS2(=O)=O)C1 262419098 KOIRQJSSXXBVJZ-JTQLQIEISA-N 304.368 -0.265 0 50 DBAA COCCS(=O)(=O)N[C@H]1CCCC[C@H]1NS(C)(=O)=O 408240208 BHFCMIFJSNNLKN-ZJUUUORDSA-N 314.429 -0.587 0 50 DBAA Cc1cc(O)nc(NCCNC(=O)N[C@H](C)Cn2cncn2)n1 426403528 PKTLAGZZQZXVTQ-SNVBAGLBSA-N 320.357 -0.118 0 50 DBAA O=S(=O)(NCCN1CCOCC1)c1cnc2ccccn12 1800413388 FKVNNBATCWQKHD-UHFFFAOYSA-N 310.379 -0.055 0 50 DBAA COC[C@@]12COC[C@@H]1CN(c1cc(NCCO)[nH]c(=N)n1)C2 2356145390 ADYNNGMBMFTUCO-HZMBPMFUSA-N 309.370 -0.607 0 50 DBAA CC(=O)N1CCN(Cc2cccnc2)[C@H]2CS(=O)(=O)C[C@H]21 72418683 JADFHKBWAHXBIR-UONOGXRCSA-N 309.391 -0.089 0 50 DBAA Cc1nnnn1CCC(=O)N1CCC2(CC1)CC(=O)N(C)C2 77300943 XYTDOOKACHXSDL-UHFFFAOYSA-N 306.370 -0.157 0 50 DBAA COCCOCC(=O)NC[C@@H]1CCN(c2cnn(C)c(=O)c2)C1 77458528 WMBVJJRZLLTXJN-LBPRGKRZSA-N 324.381 -0.614 0 50 DBAA Cc1ccc(CC(=O)N2CCO[C@@H](CN(C)CC(N)=O)C2)cn1 276194811 CIFGTGCEGQUCIZ-AWEZNQCLSA-N 320.393 -0.423 0 50 DBAA CCCCc1noc(CN2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)n1 328607736 WWDKOJVEGGXPIA-GHMZBOCLSA-N 312.370 -0.026 0 50 DBAA Cc1c(C(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)ccn1C 426726735 IFAJATKFGVHORV-NSHDSACASA-N 315.395 -0.276 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCc1nc(C)no1)C2 952851855 XTQVXGVSFOHMFQ-ABAIWWIYSA-N 322.365 -0.078 0 50 DBAA O=C(N[C@H]1CCO[C@H](CO)[C@H]1O)c1cccc(-n2cnnc2)c1 1857679210 HUPHTJZNZKZVFX-MJBXVCDLSA-N 318.333 -0.492 0 50 DBAA C=CC(=O)N1CC(C(=O)N2CCC[C@H]2CN2CCOCC2)C1 1875386879 BSKVEKDAVGIEPR-AWEZNQCLSA-N 307.394 -0.046 0 50 DBAA CN1C(=O)NC2(CCN(CC(=O)NC[C@H]3CCCO3)CC2)C1=O 9660759 JQHHPXOUKIELHW-LLVKDONJSA-N 324.381 -0.702 0 50 DBAA O=S1(=O)CC=C(S(=O)(=O)N2CCC[C@@]3(CCNC3)C2)C1 67643677 RQJSBKYTRWVRIL-LBPRGKRZSA-N 320.436 -0.296 0 50 DBAA C[C@@H](C1CCN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)CC1)N(C)C 77302349 DBMCXJGNSPUEFL-JTQLQIEISA-N 308.382 -0.206 0 50 DBAA CN(C)C[C@@H]1CN(C[C@@H](O)COC[C@H]2CCCO2)CCO1 247235349 ROOUYAONDHZGMR-RBSFLKMASA-N 302.415 -0.195 0 50 DBAA CC[C@H](OC)C(=O)N1CCN(S(=O)(=O)c2nc[nH]n2)CC1 330977903 WHEBWXCQLBZUNO-VIFPVBQESA-N 317.371 -0.937 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CN3CCCC3=O)C[C@H]2O)n[nH]1 1529179597 DGESRFPGAWCSHA-DGCLKSJQSA-N 306.366 -0.298 0 50 DBAA NC(=O)c1cnc2n1CCN(C(=O)CCN1CCCCO1)C2 67688904 RVDHURNGBUSZFN-UHFFFAOYSA-N 307.354 -0.258 0 50 DBAA NC(=O)C1(C(=O)N2CCN([C@H]3CN4CCC3CC4)CC2)CC1 67758315 KRCQSZOFURUXCJ-ZDUSSCGKSA-N 306.410 -0.510 0 50 DBAA COCC1(C(=O)N2CCN(Cc3ncc[nH]3)C[C@@H](O)C2)CC1 97660319 QEVYWMVOYGKGQP-GFCCVEGCSA-N 308.382 -0.159 0 50 DBAA OC[C@H](O)[C@@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@@H]1O 252444100 OJYGBLRPYBAHRT-ABNYENBBSA-N 309.529 -0.463 0 50 DBAA endogenous,in-man O=C(CCN1CCOCC1)N1CC[C@H]2[C@H](C1)OCc1cnnn12 299777940 CVHHWUJUXUFDOI-KBPBESRZSA-N 321.381 -0.327 0 50 DBAA Cc1c[nH]cc(C(=O)NC[C@@H]2CCN(S(C)(=O)=O)C2)c1=O 334032027 BGAJDIKXYBMMAK-JTQLQIEISA-N 313.379 -0.305 0 50 DBAA CCOc1ccc(S(=O)(=O)N2CCO[C@H](CN)C2)cn1 367684139 FHZBTIMENZXCGZ-SNVBAGLBSA-N 301.368 -0.172 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)N[C@H]2C[C@H](C(=O)O)C2)cn1C 579828460 YNEWTYNSMUZFEN-ZKCHVHJHSA-N 315.351 -0.474 0 50 DBAA NC(=O)CN1CCC(Nc2nc3ccccc3n2CCO)CC1 584900960 NMBBYXMCPCZLTP-UHFFFAOYSA-N 317.393 0.390 0 50 DBAA O=C(c1ccc2nnnn2c1)N1CCS(=O)(=O)C[C@H]1C1CC1 615780429 UQFUGBSUTIPGCH-NSHDSACASA-N 321.362 -0.227 0 50 DBAA O[C@@]1(Cn2ccnn2)CCN(c2nnnn2-c2ccccc2)C1 671466055 GWKNEAIPANLUHH-AWEZNQCLSA-N 312.337 -0.105 0 50 DBAA Cc1nc(CC(=O)Nc2nnc(CC(=O)N(C)C)s2)n[nH]1 1875245422 ZIHQECKCLFPEND-UHFFFAOYSA-N 309.355 -0.223 0 50 DBAA O=C(c1ccnc(N2CC[C@H](CO)[C@H](O)C2)c1)N1CCOCC1 1875250833 KZEFMCXSFQLTJV-ZIAGYGMSSA-N 321.377 -0.267 0 50 DBAA NC(=O)[C@H]1CN(C(=O)NCc2nc(C(F)(F)F)n[nH]2)CCO1 1875262806 SSGSTWIOIHUYHP-RXMQYKEDSA-N 322.247 -0.781 0 50 DBAA COc1cc(C(=O)NC[C@H]2CN(C(C)=O)CCO2)nc(OC)n1 67691485 HVQVVJWSYDPCED-JTQLQIEISA-N 324.337 -0.529 0 50 DBAA O=C(Cn1cnnn1)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1 96131516 SWCFSPQCWKBSTK-IUODEOHRSA-N 315.333 -0.330 0 50 DBAA Cn1nccc1CCC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)O 218643150 IDAMMVNCCJLJPT-VXGBXAGGSA-N 311.338 -0.272 0 50 DBAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C)cc2)O[C@H](CO)[C@H](O)[C@@H]1O 245225878 XLMQIFNHFQBSND-GZBLMMOJSA-N 311.334 -0.682 0 50 DBAA CCn1cc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)O)CC2)cn1 270825868 PMIIBMIIHCIKSI-SNVBAGLBSA-N 316.383 -0.883 0 50 DBAA CCC(=O)NCc1cc2n(n1)CCN(C(=O)CN(C)C(N)=O)C2 426369458 XLRUVCBUTBTKON-UHFFFAOYSA-N 322.369 -0.738 0 50 DBAA CCc1nc(CN(C)C(=O)NCc2nc(C(=O)NC)no2)no1 584886039 ZPHCXHHRCMKEJQ-UHFFFAOYSA-N 323.313 -0.284 0 50 DBAA CN(C)Cc1cnn2c1CN(C[C@@H](O)CN1CCCC1=O)CC2 1775958185 JAOPLXBMNMXLCJ-CQSZACIVSA-N 321.425 -0.256 0 50 DBAA CNC(=O)C[C@@H]1CN(S(=O)(=O)c2cc(C)co2)C[C@H]1O 1875398926 JGTBIFGYAHLPLW-NXEZZACHSA-N 302.352 -0.294 0 50 DBAA COC1CN(S(=O)(=O)N2CCS[C@@H]3COCC[C@@H]32)C1 2325725597 VGQVYUKBZXVKSE-WDEREUQCSA-N 308.425 -0.232 0 50 DBAA COc1nn(C)cc1N=c1ncnc(N2CCC[C@@H](N)C2)[nH]1 2325839956 KLJUTRUPKKJTTG-SECBINFHSA-N 304.358 -0.293 0 50 DBAA Cn1nnnc1[C@@H]1CN(c2nc(N)c3cnn(C)c3n2)CCO1 2356150134 NDKIGDWOOHJCEF-QMMMGPOBSA-N 316.329 -0.953 0 50 DBAA O=C(NCCN1CCCC1=O)c1cn(C[C@H]2CCCNC2)nn1 65535142 HXHNNIZUGUMNIA-LBPRGKRZSA-N 320.397 -0.370 0 50 DBAA O=C(Cn1cnc2ccccc2c1=O)N1CC[C@H](CO)[C@H](O)C1 72150971 AOXUICRMNGHSGS-BXUZGUMPSA-N 317.345 -0.402 0 50 DBAA CN(C)S(=O)(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1 72481159 KVXWEVZFZHGDPY-NWDGAFQWSA-N 319.427 -0.512 0 50 DBAA O=C(CCc1ccc(=O)[nH]n1)N1CC[C@@]2(CCCNC2=O)C1 91494642 OIURABJQYQOHEJ-HNNXBMFYSA-N 304.350 -0.169 0 50 DBAA CCN1C[C@@H](C(=O)N2CCN(Cc3nccn3C)CC2)CC1=O 91595855 IFLYUVQRTQNIEK-ZDUSSCGKSA-N 319.409 -0.067 0 50 DBAA CN(C)Cc1ccccc1CNC(=O)Cc1c[nH]c(=O)[nH]c1=O 220074162 BXUZIMWDNKGYPJ-UHFFFAOYSA-N 316.361 -0.016 0 50 DBAA CN(CC(=O)O)[C@@H]1CN(C(=O)CC[C@@H]2CCCCO2)C[C@H]1O 328603651 GULFBEBBMHRLMB-YNEHKIRRSA-N 314.382 -0.076 0 50 DBAA CN1C(=O)C[C@@H](NS(=O)(=O)CCc2cccs2)C1=O 329264722 GWNHPRLGFHRHEJ-SECBINFHSA-N 302.377 -0.033 0 50 DBAA Cc1ncc(CNC(=O)C2CCN(S(N)(=O)=O)CC2)s1 408022771 YQWWXMFRDVBBIQ-UHFFFAOYSA-N 318.424 -0.017 0 50 DBAA CC(=O)NCc1cc2n(n1)CCN(S(=O)(=O)c1cn[nH]c1)C2 426442986 QCSABFHQDGZQSR-UHFFFAOYSA-N 324.366 -0.553 0 50 DBAA CN(CC(=O)N1C[C@@H](N)CC[C@H]1C(F)(F)F)S(C)(=O)=O 622761350 AXAFWWMZNNBESK-YUMQZZPRSA-N 317.333 -0.242 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cncc(F)c3)C2)C1 888098941 YWRMVPVWQLCAEM-JTQLQIEISA-N 320.324 -0.360 0 50 DBAA NC(=O)C1(C(=O)N2C[C@H](CO)C[C@H](CN3CCCC3)C2)CC1 92003520 WHJMWDYYQUUGDB-CHWSQXEVSA-N 309.410 -0.195 0 50 DBAA Cc1nn(CCNC(=O)CCNS(C)(=O)=O)c(C)c1C 252500624 SZLTXXUSOBVDSG-UHFFFAOYSA-N 302.400 -0.136 0 50 DBAA CCN1CCN(CC(=O)NCCCN2CCC[C@H](O)C2)CC1 584903720 JNHWVNFAOBVXDB-HNNXBMFYSA-N 312.458 -0.413 0 50 DBAA CN(C)C(=O)NCC(=O)N1CC[C@@H]2OCc3cnnn3[C@@H]2C1 1076043810 CKHMMQPIIDHNHR-MNOVXSKESA-N 308.342 -0.779 0 50 DBAA NC[C@@H](CO)NC(=O)c1cc(-c2ccc3c(c2)OCO3)[nH]n1 2325869266 FZWPHUSGQKGTHI-VIFPVBQESA-N 304.306 -0.145 0 50 DBAA COC(=O)Cn1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O 4250914 NOLUXLLDWAWOBH-UHFFFAOYSA-N 305.294 -0.832 0 50 DBAA Cn1cc(C(=O)N[C@H]2CN(S(C)(=O)=O)C[C@@H]2C2CC2)cn1 91755405 RMDCJUHCWLEOEH-NEPJUHHUSA-N 312.395 -0.180 0 50 DBAA Cc1cc(C)n([C@H]2CCN(C(=O)CN3C(=O)CNC3=O)C2)n1 92066435 MLLDECTVUPFJRA-NSHDSACASA-N 305.338 -0.175 0 50 DBAA Cn1cnn(CC(=O)N2CCN(c3cccc(O)c3)CC2)c1=O 180045488 RZNNIDBBFQXOJS-UHFFFAOYSA-N 317.349 -0.364 0 50 DBAA Cc1cc(=O)[nH]c(CCNC(=O)[C@@H](C)N2CCN(C)CC2)n1 222853016 HTRGFVBGFJIZHH-GFCCVEGCSA-N 307.398 -0.627 0 50 DBAA CC(=O)N1CCN(Cc2cnc(C)nc2)[C@@H]2CS(=O)(=O)C[C@@H]21 247939252 MOQXXMLTIIWSCE-KGLIPLIRSA-N 324.406 -0.385 0 50 DBAA O=C(O)[C@@H]1COCCN1C(=O)Cc1ccc(-n2cnnn2)cc1 262546992 WFBBNYPXABGZPI-LBPRGKRZSA-N 317.305 -0.483 0 50 DBAA Cc1cc(NC(=O)[C@H](C)N2CCC[C@]3(C2)NC(=O)NC3=O)on1 333111772 FOOJWNQCROMICQ-LKFCYVNXSA-N 321.337 -0.016 0 50 DBAA Cc1n[nH]c(C)c1CCCNC(=O)CN1C(=O)CN(C)C1=O 426410766 WUUOLBFWWHURTF-UHFFFAOYSA-N 307.354 -0.031 0 50 DBAA CN1CCO[C@H](C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)C1=O 585121926 GKBIKWXNGZEHEJ-OLZOCXBDSA-N 323.393 -0.392 0 50 DBAA CN1C[C@@H](CNC(=O)Cc2ccc3c(c2)OCO3)OCC1=O 670438164 MPMVJZRHCGFPRM-LLVKDONJSA-N 306.318 -0.069 0 50 DBAA CCc1ocnc1C(=O)N1CC(N2C[C@H](C(=O)NC)CC2=O)C1 685943232 XWGIYEARFPJVQW-SECBINFHSA-N 320.349 -0.344 0 50 DBAA O=S(=O)(N[C@@H]1COCC[C@@H]1OCC1CC1)N1CCOCC1 828388794 HTUKJGOIUNNIJE-OLZOCXBDSA-N 320.411 -0.263 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)N[C@H]2CCc3n[nH]cc3C2)C1 952868687 RJOUHQFVEHRXST-PWSUYJOCSA-N 305.382 -0.420 0 50 DBAA C=CC(=O)NC[C@H](C)N(C)C(=O)c1cc2n(n1)C[C@@H](C)NC2=O 1875389658 XBUKXEAUOSJGDV-ZJUUUORDSA-N 319.365 -0.222 0 50 DBAA O=C1NC[C@H]2CC[C@H]1N2S(=O)(=O)c1cnn(CC(F)F)c1 2325789144 WNYJBWSKBFQMDM-VXNVDRBHSA-N 320.321 -0.200 0 50 DBAA COc1ncccc1C(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 71439567 BTANQDNWNWUPBQ-STQMWFEESA-N 307.350 -0.392 0 50 DBAA CC[C@@]1(O)CCN(C(=O)c2cccc(OCC(N)=O)c2)C[C@H]1O 72462609 XDMVDBGCQMJOJM-CZUORRHYSA-N 322.361 -0.101 0 50 DBAA CCCC[C@@H]1C(=O)N(C)CCN1C(=O)c1cn(CCN)nn1 77519566 SZDRVOWJQLDZPF-GFCCVEGCSA-N 308.386 -0.290 0 50 DBAA C[C@@H](C(=O)N1CCCC1)n1ncc(N2CCNCC2)cc1=O 95524704 RLSJCSDPUMMIJE-LBPRGKRZSA-N 305.382 -0.164 0 50 DBAA CSc1ncc(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cn1 215389974 SXUHRUUTXFMCSP-LLVKDONJSA-N 321.406 -0.317 0 50 DBAA CCN(CC)S(=O)(=O)CC(=O)N1CC[C@@](C)(C(=O)O)C1 299745573 RDJPSSQSRZIKBI-GFCCVEGCSA-N 306.384 -0.019 0 50 DBAA Cn1cc(CN2CCN(C(=O)[C@@]3(O)CCCNC3)CC2)cn1 662758201 QIAMNDHTWOQGDR-OAHLLOKOSA-N 307.398 -0.821 0 50 DBAA CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)C1(C(=O)O)CC=CC1 663126970 FCPNAVWSHYTEIU-BDAKNGLRSA-N 303.336 -0.664 0 50 DBAA CCCCNC(=O)CN(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1 952980800 XQAXPUWEXSBYBL-NSHDSACASA-N 319.427 -0.021 0 50 DBAA CCn1c(C2CCNCC2)nn(CC(=O)N2CCOCC2)c1=O 65396102 FOYGLSSMNVAPQI-UHFFFAOYSA-N 323.397 -0.610 0 50 DBAA Cc1nc2c(c(=O)n1C)CCN(C(=O)[C@H]1CCC(=O)NC1)CC2 65464964 PODCTBRXDNHKPR-NSHDSACASA-N 318.377 -0.458 0 50 DBAA CO[C@@H](CNC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)O 227269763 LANOEZUENLUKMN-LWINAJNOSA-N 302.352 -0.344 0 50 DBAA Cn1nc(CN2CCCC[C@H](NC(=O)C3CC3)C2=O)n(C)c1=O 952850730 PLUIIHOFLZEHRL-NSHDSACASA-N 321.381 -0.474 0 50 DBAA COc1c[nH]c(C(=O)N2CCO[C@H]3C[C@H](CO)C[C@@H]32)cc1=O 1857735154 KDYDVHGRDZBAKX-CDMKHQONSA-N 308.334 -0.005 0 50 DBAA CC(C)[C@@H]1CN(C(=O)CCCS(N)(=O)=O)C[C@H]1C(=O)O 91819311 MXOBHVYQPUZBNS-VHSXEESVSA-N 306.384 -0.130 0 50 DBAA O=C(Cn1cccnc1=O)NC[C@H](O)CN1CCCCCC1 97574997 TVTRNXOVGAOTQH-ZDUSSCGKSA-N 308.382 -0.404 0 50 DBAA Cc1cc(C)n(-c2cncc(N3CCO[C@@H](C(N)=O)C3)n2)n1 301186993 PVAULCDCESSMRZ-LLVKDONJSA-N 302.338 -0.030 0 50 DBAA CCCNS(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 585114948 GJTHTDFNHHPFME-ZJUUUORDSA-N 323.415 -0.199 0 50 DBAA O=C(O)CO[C@H]1COCC[C@@H]1NC(=O)CCc1cnccn1 1565512135 MTSDOHJZCBHYOV-RYUDHWBXSA-N 309.322 -0.216 0 50 DBAA C[C@H]1CN2CCN1C[C@H]2C(=O)N1CCc2c(O)nc(O)nc2C1 1875313149 XSGIPHHJMDVGRK-CABZTGNLSA-N 319.365 -0.839 0 50 DBAA O=C(CC(=O)N[C@@H]1C[C@@H](Cn2cccn2)C[C@H]1O)NC1CC1 1875401181 SHZXMXSAYFMXSP-RAIGVLPGSA-N 306.366 -0.193 0 50 DBAA Cc1cc(C)n(CCCNC(=O)CC[C@H]2NC(=O)NC2=O)n1 46866654 ABGILUCFMLPATR-LLVKDONJSA-N 307.354 -0.006 0 50 DBAA NC(=O)C1(C(=O)N2CCN([C@@H]3CN4CCC3CC4)CC2)CC1 67758314 KRCQSZOFURUXCJ-CYBMUJFWSA-N 306.410 -0.510 0 50 DBAA C[C@H](C(=O)N(C)Cc1ccccc1)N1CC[C@](O)(C(N)=O)C1 170607346 MQKQNMVKPVLSOM-MLGOLLRUSA-N 305.378 -0.044 0 50 DBAA CN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(c1nccc(N)n1)C2 213365878 VSSLYECHYJLONS-MNOVXSKESA-N 318.381 -0.426 0 50 DBAA CC(=O)N[C@@H]1[C@H](OC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O 239038921 FDLAXPMYQUZWTM-XVIXHAIJSA-N 303.355 -0.721 0 50 DBAA biogenic COc1cncc(N2CCN(C[C@@H](O)Cn3cccn3)CC2)n1 369352793 GGWCOUWAEWUNOS-CYBMUJFWSA-N 318.381 -0.135 0 50 DBAA NC(=O)[C@@H]1CN(C(=O)Cc2ccc(F)c(F)c2)C[C@H]1C(N)=O 585131492 XHPRYIMSZBYSAP-RKDXNWHRSA-N 311.288 -0.448 0 50 DBAA NC(=O)c1ccc(C(=O)N2CCN(c3cnccn3)CC2)[nH]1 621526575 WUYJDPVXDYAJJS-UHFFFAOYSA-N 300.322 -0.134 0 50 DBAA O=C(N=c1ccn(Cc2ccncc2)[nH]1)[C@]12CNC[C@H]1COC2 653114543 MCMPNTUEWKHTCZ-BBRMVZONSA-N 313.361 -0.077 0 50 DBAA Cn1cc(NC(=O)NCc2cccnc2N)c(=O)n(C)c1=O 2325869336 JMQIJVLYSYCMQO-UHFFFAOYSA-N 304.310 -0.617 0 50 DBAA Cc1cccc(=O)n1CCC(=O)NCCS(=O)(=O)N(C)C 97674154 LTVLOMPMYVSETQ-UHFFFAOYSA-N 315.395 -0.446 0 50 DBAA O=C(O)[C@H]1CN(Cc2c[nH]cn2)CCN(Cc2c[nH]nn2)C1 217029557 MTYBMYYFKRIWFZ-JTQLQIEISA-N 305.342 -0.454 0 50 DBAA N[C@H]1C[C@@H](c2cc(NCCCN3CCNC(=O)C3)ncn2)C1 244626512 FNCRABPFZNVRTF-TXEJJXNPSA-N 304.398 -0.085 0 50 DBAA CN(C)c1nccc(N2CCN(C(=O)[C@H]3C[C@H](F)CN3)CC2)n1 299746848 BIZXLSJACWVYLO-NWDGAFQWSA-N 322.388 -0.109 0 50 DBAA CN(C)C(=O)CN1CC[C@@H](NC(=O)c2ncccc2O)[C@H](O)C1 299762091 KUKRZKDANXTFGY-ZYHUDNBSSA-N 322.365 -0.960 0 50 DBAA NC(=O)c1ccc(C(=O)NC[C@H]2CN3CCCN2CC3)cc1 328589861 LPCFXPRAASZOQL-AWEZNQCLSA-N 302.378 -0.095 0 50 DBAA COCCCn1cnnc1[C@H](C)NC(=O)N1CCNC(=O)CC1 534661157 UVGQNHZOBTUFIJ-NSHDSACASA-N 324.385 -0.093 0 50 DBAA C[C@@]1(CO)C[C@@H](O)CN1C(=O)c1cccc(OCC(N)=O)c1 1363101792 OKAKXOVBRMHRHX-ABAIWWIYSA-N 308.334 -0.492 0 50 DBAA CC(C)c1cc(C(=O)NCCS(=O)(=O)N(C)C)nc(N)n1 67974037 HBAMWECBYYRJCB-UHFFFAOYSA-N 315.399 -0.197 0 50 DBAA C[C@@]1(O)CCN(C(=O)c2nc3ccccc3[nH]c2=O)C[C@@H]1O 96148975 UVQSJXQQARIPGE-XHDPSFHLSA-N 303.318 -0.119 0 50 DBAA CC(C)[C@H](NC(=O)Cc1c[nH]c(=O)n(C)c1=O)c1nccn1C 222345405 LTKPZWACMLTEFB-LBPRGKRZSA-N 319.365 -0.137 0 50 DBAA O=S1(=O)CCN(CCN2CCN(c3ccccn3)CC2)CC1 225572839 AHWARYBEAUTICC-UHFFFAOYSA-N 324.450 -0.066 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(C(=O)COc2cccnc2)CCO1 276160533 ATNRCRLHFYOHMS-ZDUSSCGKSA-N 322.365 -0.895 0 50 DBAA C[C@@]1(O)CCN(C(=O)c2cc(N3CCNC(=O)C3)ccn2)C1 408270737 RPSZVBIXKJTDSI-OAHLLOKOSA-N 304.350 -0.385 0 50 DBAA CCn1cc(CNC(=O)N2CCN3CCNC(=O)[C@H]3C2)cn1 426440242 GMZABPYPJXDLML-GFCCVEGCSA-N 306.370 -0.771 0 50 DBAA CCn1nc(C)c(C(=O)N2CCC[C@@]2(COC)C(=O)NC)n1 818380476 ONVCWPCLBBDXIU-CQSZACIVSA-N 309.370 -0.026 0 50 DBAA CS(=O)(=O)CCC(=O)N1CCC(N2CCC[C@H](O)C2)CC1 828627369 IGRZAPUKNWNTOB-ZDUSSCGKSA-N 318.439 -0.131 0 50 DBAA Cn1c(O)nc(N2CCN(C(=O)CN3CCCC3)CC2)cc1=O 1776005817 IPNCNWIUBJLWPS-UHFFFAOYSA-N 321.381 -0.770 0 50 DBAA Cc1nnnn1CCC(=O)N1C[C@H](C(=O)O)C2(CCOCC2)C1 1800414905 XWLHZOZZMSGHKN-LLVKDONJSA-N 323.353 -0.289 0 50 DBAA O=C(CCc1cc(Cl)no1)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857678430 GECMFGUXSBPFCO-GAJNKVMBSA-N 302.714 -0.096 0 50 DBAA O=C(CCn1nc(O)ccc1=O)NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 1875299311 HJECSHXWXKFAKG-XVRCYRPSSA-N 305.334 -0.121 0 50 DBAA Cc1oc(=O)oc1Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O 2325821168 MQYCRCKPRFPKIZ-UHFFFAOYSA-N 312.669 -0.020 0 50 DBAA CCOC(=O)C1=NO[C@@H](Cn2cc(C(C)=O)c(=O)[nH]c2=O)C1 170239 LUPMVUALZPKLAU-MRVPVSSYSA-N 309.278 -0.553 0 50 DBAA COc1cccc(CNC(=O)[C@H](C)N2CC[C@@](O)(C(N)=O)C2)c1 225409315 KLHCUKOQLVPJSC-ZBEGNZNMSA-N 321.377 -0.378 0 50 DBAA O=C(O)[C@@H]1CCCN(C(=O)CCN2CCCS2(=O)=O)C1 299742806 KOIRQJSSXXBVJZ-SNVBAGLBSA-N 304.368 -0.265 0 50 DBAA CN1CCN(CC[C@H]2CCCCN2C(=O)Cn2ncnn2)CC1 299762537 XAIJEQLKBYHRDD-CQSZACIVSA-N 321.429 -0.308 0 50 DBAA Cc1nonc1CC(=O)N1CCCN(CC(=O)N(C)C)CC1 299798410 TZCUMKBTBHZHGX-UHFFFAOYSA-N 309.370 -0.457 0 50 DBAA CNS(=O)(=O)CC(=O)N1CCN(CC(C)C)C(=O)[C@H]1C 408375235 JYQOSCYGEQTNJS-SNVBAGLBSA-N 305.400 -0.749 0 50 DBAA CN1CCO[C@H](CS(=O)(=O)N2C[C@H]3C[C@H](O)CC[C@H]3C2)C1 632460143 UWCWZNJGSXFVQF-DGAVXFQQSA-N 318.439 -0.260 0 50 DBAA CCOC(=O)[C@@H]1CN(Cc2cccc3nonc23)C[C@H](O)[C@H]1O 1875345054 UJZOHBAVEOECNH-OSMZGAPFSA-N 321.333 -0.061 0 50 DBAA Cn1ccn2c(CCNCc3cnnn3C3CC3)nnc2c1=O 2325825782 BGBNVNJDTJXKDP-UHFFFAOYSA-N 314.353 -0.313 0 50 DBAA NC(=O)c1cnc2n1CCN(C(=O)CN1C[C@@H]3CC[C@H]1C3)C2 67679168 FHGDNCPCULSURY-MNOVXSKESA-N 303.366 -0.192 0 50 DBAA Cc1cc(C(=O)N2C[C@H](CO)[C@H](CN3CCOCC3)C2)n(C)n1 91326839 ANSKOEXWZYJHEO-ZIAGYGMSSA-N 322.409 -0.259 0 50 DBAA COC(=O)C1=NN[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 100544203 PPODHPANTJLWHP-NXEZZACHSA-N 303.274 -0.315 0 50 DBAA O=C(N1CCN(Cc2cnc[nH]2)C[C@@H](O)C1)C1(O)CCCC1 219633935 JYBCEFBIGPCMSS-CYBMUJFWSA-N 308.382 -0.280 0 50 DBAA CN(C)C(=O)N1CCN(C(=O)c2ccc(=O)n(C)n2)C(C)(C)C1 408127876 YJQVCOXVETVLRV-UHFFFAOYSA-N 321.381 -0.002 0 50 DBAA O=C(Cn1ncnn1)N[C@H]1CCOC[C@@H]1OCc1cscn1 1565526029 ZORVREINTAMQBE-QWRGUYRKSA-N 324.366 -0.380 0 50 DBAA O=C(NCCCc1nn[nH]n1)[C@@H]1CC(=O)N(c2nccs2)C1 1857719917 XJVUHQIZOALHDT-MRVPVSSYSA-N 321.366 -0.242 0 50 DBAA C[C@H]1C[C@@H]1C(=O)N1CC(N(C)C(=O)C2=NN3CCCN=C3N2)C1 1875331733 AKTIFEMGJVSXAM-ONGXEEELSA-N 318.381 -0.710 0 50 DBAA CN(C)Cc1nc(C(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cs1 2356151730 WQABVTHOESFFAR-ZPKWADRFSA-N 313.379 -0.538 0 50 DBAA O=C(NCCn1ccnn1)c1cn(C[C@H]2CCCNC2)nn1 67689267 DMPATSATGOINEE-NSHDSACASA-N 304.358 -0.701 0 50 DBAA NC[C@H]1CN(C(=O)c2cc(CN3CCOCC3)on2)CCO1 67803251 RSXQUIZJLHBJKR-LBPRGKRZSA-N 310.354 -0.694 0 50 DBAA COc1ccccc1OC1CN(C(=O)[C@H]2CNCC(=O)N2)C1 95359755 DADQJAAEUBLSOT-LLVKDONJSA-N 305.334 -0.627 0 50 DBAA C[C@@H]1CCNCC[C@H]1N[C@H]1CC(=O)N(CCN2CCOCC2)C1 333757259 AABUMKWWLFLUHI-OWCLPIDISA-N 324.469 -0.103 0 50 DBAA COCCn1cnnc1[C@@H](C)NS(=O)(=O)c1cn[nH]c1 824464035 QRDQWNGRUAWKGL-MRVPVSSYSA-N 300.344 -0.313 0 50 DBAA O=C(CCn1cnnn1)N[C@H]1CCOC[C@@H]1Oc1ccccn1 1565513726 MPMFLLRFKCTYLE-RYUDHWBXSA-N 318.337 -0.189 0 50 DBAA Cc1ccn2cc(C(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc2c1 1875244161 BKKDVKIYCRZMGP-HBJVGIJOSA-N 303.318 -0.100 0 50 DBAA COC(=O)c1cc(=NC(=O)N2CCC[C@H]3C(=O)NC[C@H]32)[nH]n1C 2325818997 LUBBANMUSMIVIZ-PSASIEDQSA-N 321.337 -0.629 0 50 DBAA NC(=O)c1noc(CN2CCC[C@@]23CCCN(CCO)C3=O)n1 2356135301 XULYIHKEOSDPSK-CQSZACIVSA-N 323.353 -0.882 0 50 DBAA O=C(Cn1ncc2ccccc2c1=O)N[C@@H]1CN[C@H](C(=O)O)C1 95527665 FDCIIJONUGTSRU-JQWIXIFHSA-N 316.317 -0.672 0 50 DBAA Cc1cccnc1NCCNC(=O)CCNS(C)(=O)=O 244626467 FMFVLCIXWFSOLO-UHFFFAOYSA-N 300.384 -0.143 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2C(=O)O)o1 269085146 MABJUFYKEMNJGD-SSDOTTSWSA-N 302.308 -0.123 0 50 DBAA CN(C)CCN1C(=O)CC[C@H]1CCNC(=O)c1cnc(O)cn1 299755834 DIVDDZAPXXHWIB-NSHDSACASA-N 321.381 -0.145 0 50 DBAA Cn1ccnc(NC[C@H]2CN(Cc3ccncc3)CCO2)c1=O 434636583 JFFLUCKMYAMCPO-AWEZNQCLSA-N 315.377 0.488 0 50 DBAA Cn1cnn(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)c1=O 1647131166 IOHAMAKUTGUPAW-UHFFFAOYSA-N 321.381 -0.557 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(c2cc(CO)ccn2)C[C@H]1O 1704350614 CFQMMNIOVXSCJU-NWDGAFQWSA-N 315.395 -0.738 0 50 DBAA O=C(CCn1cnnn1)N[C@H]1CC(=O)N(c2ccccc2)C1 82098244 LDKIGHFXMHPOKD-NSHDSACASA-N 300.322 -0.015 0 50 DBAA CNC(=O)[C@@H]1CN(C(=O)c2ccc(-n3ccnn3)cc2)CCO1 183562773 VQHXBQLAPBJGCI-ZDUSSCGKSA-N 315.333 -0.146 0 50 DBAA O=C(c1cnc[nH]1)N1CCC2(CCN(CCO)C[C@@H]2CO)CC1 219619246 DZHYRXMEZRJQDO-CYBMUJFWSA-N 322.409 -0.061 0 50 DBAA CN(CC(N)=O)C[C@@H]1CN(C[C@@H](O)c2ccccc2)CCO1 282125952 RAFGIZHDDQJDGD-HUUCEWRRSA-N 307.394 -0.162 0 50 DBAA COc1cc(=O)n2c(c1C(=O)NCCN(C)C)CCNCC2 299800768 IRBWYWXYOXCNLG-UHFFFAOYSA-N 308.382 -0.706 0 50 DBAA CN(C)CCN1C[C@@H](C(=O)N2CCOCC(F)(F)C2)CC1=O 368362880 HBIQDBJZKKEFHS-NSHDSACASA-N 319.352 -0.109 0 50 DBAA CCN1C(=O)[C@@H]2CN(c3cncc(OCCO)n3)CCN2C1=O 368711337 DESGEXVQKSRUCX-JTQLQIEISA-N 321.337 -0.680 0 50 DBAA COc1ccc(C(=O)N2CC3(CNC(=O)N3)C2)cc1OCCN 426431102 RZQUBHJYPFEJKB-UHFFFAOYSA-N 320.349 -0.460 0 50 DBAA O=C(O)[C@H](C1CC1)N1CCN(C(=O)CN2CCOCC2)CC1 635017303 SINVHGCGGRMHOH-AWEZNQCLSA-N 311.382 -0.674 0 50 DBAA CN(C)C(=O)c1cccc(N2CC[C@@]3(CNC(=O)CO3)C2)n1 1775977664 LMEYPJPUWRHZTA-OAHLLOKOSA-N 304.350 -0.121 0 50 DBAA CN(CC(=O)N1CCc2c(cnn2C)[C@H]1C(N)=O)C1CCC1 1857533098 GZKVTIJGVJALCT-AWEZNQCLSA-N 305.382 -0.185 0 50 DBAA CCS(=O)(=O)N[C@@H]1CN(c2cc[nH]c(=NC)n2)C[C@@H]1OC 2332239213 ZJCHXUGGWHMPAC-ZJUUUORDSA-N 315.399 -0.917 0 50 DBAA O=C(CCn1c(CO)nc2ccccc21)N1C[C@H](O)C[C@@H](O)C1 2356147132 JEMDIYJOJYKJNR-VXGBXAGGSA-N 319.361 -0.127 0 50 DBAA CCn1nnc(=NC(=O)[C@H](Cc2ccccc2)n2cnnn2)[nH]1 2356148197 LMYVZIKUMAERSX-NSHDSACASA-N 313.325 -0.476 0 50 DBAA CN(CCCc1nccn1C)C(=O)CC[C@@H]1NC(=O)NC1=O 91757706 DZJNPFZJMHCIAB-JTQLQIEISA-N 307.354 -0.201 0 50 DBAA Cc1nnnn1CC(=O)N1CCN(C2CCCC2)C[C@@H](O)C1 97713687 NFEGWOMPTKQALU-CYBMUJFWSA-N 308.386 -0.571 0 50 DBAA Cn1cncc1CN[C@H]1CCCN(CCN2CCOCC2)C1=O 369972847 IELZTIXTQBZVAG-HNNXBMFYSA-N 321.425 -0.167 0 50 DBAA COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)[C@H](C)N1CCOCC1 408444844 WLRNCAMJECOPGI-TUAOUCFPSA-N 300.355 -0.768 0 50 DBAA CNS(=O)(=O)CCNC(=O)c1cc(CC(C)C)nc(O)n1 952975299 XFCHRNUVONHNRB-UHFFFAOYSA-N 316.383 -0.340 0 50 DBAA CCn1nnc(=NC(=O)[C@@H]2CC(=O)N(c3nccs3)C2)[nH]1 1940197446 RCEDYPMYAUVYQC-SSDOTTSWSA-N 307.339 -0.437 0 50 DBAA O=C(NCCN1CCOCC1)c1n[nH]c(=O)c2ccccc12 21540830 JNDBXVVQECKECS-UHFFFAOYSA-N 302.334 -0.015 0 50 DBAA CC(C)NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CN1CCCCCC1=O 67603874 PYGKFPDEMLORCE-OLZOCXBDSA-N 324.425 -0.158 0 50 DBAA CNC(=O)c1noc(CN2CCC[C@@]3(C2)CN(C)C(=O)O3)n1 72153302 HKEGYJCCLZWMNG-ZDUSSCGKSA-N 309.326 -0.154 0 50 DBAA COCC(=O)NCC[C@@H]1CN(c2cnn(C)c(=O)c2)CCO1 72166485 DGZWXPBVIINZQB-GFCCVEGCSA-N 310.354 -0.862 0 50 DBAA Nc1ncccc1CN1CCN(C(=O)CO)C[C@H](C(=O)O)C1 97307091 YPLWFKKSCWXMRS-LLVKDONJSA-N 308.338 -0.999 0 50 DBAA CC[C@@]1(C(=O)O)CCCN(C(=O)c2cn(C)c(=O)[nH]c2=O)C1 216982557 QLKGHJCDZTUTIH-CQSZACIVSA-N 309.322 -0.209 0 50 DBAA C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CCc2[nH]ncc2C1 265408303 CZCWHINPHBSSKK-WDEREUQCSA-N 305.382 -0.120 0 50 DBAA CNS(=O)(=O)N1CCN(C(=O)c2cc(Cl)cn2C)CC1 283001066 VNSWACGWSPBDIK-UHFFFAOYSA-N 320.802 -0.100 0 50 DBAA CC(=O)N1CC(C(=O)N2CC[C@H]3[C@@H](C2)NC(=O)N3C(C)C)C1 299745644 ROJXCGSJJFOZEQ-OLZOCXBDSA-N 308.382 -0.132 0 50 DBAA CNC(=O)c1noc(CNC(=O)CN(C)Cc2cccnc2)n1 299780039 RQLSCABQCOIECC-UHFFFAOYSA-N 318.337 -0.428 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCOC[C@H]1C[C@@H](C)O 408242965 AOMCBVLTYPTDAY-YUSALJHKSA-N 302.396 -0.094 0 50 DBAA Cn1ncc2c(=O)n(Cc3nc4ccccc4n(C)c3=O)nnc21 440835038 BXAIAUNFONWSBL-UHFFFAOYSA-N 323.316 -0.180 0 50 DBAA O=S(=O)(N[C@@H]1CNC[C@@H]1n1ccnn1)c1ccccc1F 886074745 SRTYKRGKBWFDEV-MNOVXSKESA-N 311.342 -0.091 0 50 DBAA Cc1ncc(CN2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cn1 1529155779 ZXULQVDEGYIFOS-QWHCGFSZSA-N 314.411 -0.531 0 50 DBAA CN(C)C[C@]12CNC[C@@H]1CN(C(=O)c1nc3ncccn3n1)C2 1772712528 RIRLWHOFPOTEAE-ABAIWWIYSA-N 315.381 -0.653 0 50 DBAA Cc1c(S(=O)(=O)N[C@@H]2C[C@H]3CO[C@@H](C)CN3C2)cnn1C 1857716123 XNXZRWHWDQXWDS-WCQGTBRESA-N 314.411 -0.132 0 50 DBAA CC(C)N1CCN2C(=O)[C@@H](NC(=O)/C=C/CN(C)C)C[C@@H]2C1 1875374309 JPOHXNOOKICNFI-IHDARNGBSA-N 308.426 -0.086 0 50 DBAA NC(=O)c1ccnc(N2CC[C@@H](N3CCOCC3)[C@H](O)C2)c1 71764898 CUSSDYHQKWQDIU-CHWSQXEVSA-N 306.366 -0.548 0 50 DBAA CSCC[C@H](O)C(=O)N1CCN(CCn2cncn2)CC1 77565225 IKXGXSAHKWDTID-LBPRGKRZSA-N 313.427 -0.464 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCc1nnc2n1CCCCC2 91416849 JZRRELYITBWGLV-UHFFFAOYSA-N 306.326 -0.828 0 50 DBAA CN(CC(=O)N1CCC[C@@H](C(=O)O)C1)C(=O)c1ccnn1C 262150926 JOHYYOCSXCJTJV-SNVBAGLBSA-N 308.338 -0.185 0 50 DBAA C[C@]1(C2CCNCC2)NC(=O)N(CCN2CCOCC2)C1=O 299800293 WMLZZFWRZDFFIN-OAHLLOKOSA-N 310.398 -0.371 0 50 DBAA Cc1cc(=O)c(C(=O)N[C@H]2COC[C@@H]2N2CCOCC2)c(C)[nH]1 426677326 ANVHLVOKRPRSNZ-STQMWFEESA-N 321.377 -0.179 0 50 DBAA O=C(N[C@@H]1CCC[C@@H]1CCO)C(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 581038789 YJGSWYXSHINWKC-ITGHMWBKSA-N 310.394 -0.117 0 50 DBAA CCc1ocnc1C(=O)N1CC(N2C[C@@H](C(=O)NC)CC2=O)C1 685943291 XWGIYEARFPJVQW-VIFPVBQESA-N 320.349 -0.344 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(S(=O)(=O)CC3CC3)C2)C1 888097244 FYELSMFFNYVWDO-SNVBAGLBSA-N 315.395 -0.995 0 50 DBAA CS(=O)(=O)c1ccc(N2C[C@H]3COC[C@@H](C2)C(=O)N3)nc1 1875245229 QLADKENLSJZGCM-ZJUUUORDSA-N 311.363 -0.564 0 50 DBAA CN1CCC[C@H](N2CCN(C(=O)c3cn(C)c(=O)cn3)CC2)C1 1875270371 VSCQYSGDQNNIRM-ZDUSSCGKSA-N 319.409 -0.368 0 50 DBAA Cn1nnc([C@H]2CN(C(=O)CCN3CCCCC3=O)CCO2)n1 2356140994 UNZQNUALFQVKJI-LLVKDONJSA-N 322.369 -0.487 0 50 DBAA O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1)NCCO 72126315 ALXMXRZDRVMIFC-ZDUSSCGKSA-N 309.341 -0.375 0 50 DBAA CN1C[C@@]2(CCCN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)C2)OC1=O 72128932 CRVIFAULODORJD-CQSZACIVSA-N 322.321 -0.951 0 50 DBAA NC(=O)C1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)CC1 72431009 GLINXFFVEHSDDZ-NWDGAFQWSA-N 323.393 -0.526 0 50 DBAA Cn1cc(N2CCN(C(=O)c3ccc(=O)n(C)c3)CC2=O)cn1 177835621 FZQNZTSHNCNHIU-UHFFFAOYSA-N 315.333 -0.392 0 50 DBAA CC(C)[C@@H](C(=O)N1CCOCCN1)N1CCCS1(=O)=O 615495062 XLJLDGTZNCQUJM-NSHDSACASA-N 305.400 -0.590 0 50 DBAA C[C@H]1CCCCN1S(=O)(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1 632603208 MOWLDTDZLZOBJC-QJPTWQEYSA-N 315.399 -0.385 0 50 DBAA CC(=O)N1CC(C(=O)N2CC[C@H](CNC(=O)[C@H]3CCCO3)C2)C1 982688502 XILQJSQMWNCOMQ-TZMCWYRMSA-N 323.393 -0.392 0 50 DBAA CO[C@H](CN1[C@H](C)C(=O)N(C)S1(=O)=O)[C@H]1CCCOC1 2325794820 SEHFUHRBYWXDHU-OUAUKWLOSA-N 306.384 -0.165 0 50 DBAA O=C(c1cncc(N2CCOC[C@H](O)C2)n1)N1CCOCC1 77357710 HBNWDLWAOUZBKI-LLVKDONJSA-N 308.338 -0.854 0 50 DBAA O=C1CN(CC(=O)N2CCC3(CC2)OCCC[C@H]3O)C(=O)N1 91585615 ZTHCTEXVIJLGQL-SNVBAGLBSA-N 311.338 -0.929 0 50 DBAA O=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc12 169619878 WJFHBZYDHHWPRW-NIFZNCRKSA-N 307.302 -0.574 0 50 DBAA NC(=O)c1ccccc1NC(=O)CCn1ccc(=O)[nH]c1=O 170559458 ZHOUDVYJWVMSKW-UHFFFAOYSA-N 302.290 -0.336 0 50 DBAA CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NC[C@H]2CCCO2)C1 244691773 JJBBWSBDHIZGQF-NWDGAFQWSA-N 319.427 -0.200 0 50 DBAA CNS(=O)(=O)[C@H]1CCCN(C(=O)Cc2cc(C)[nH]n2)C1 364025245 ZQHYNLVXIDVCCD-NSHDSACASA-N 300.384 -0.199 0 50 DBAA CCn1cc(CNC(=O)N2CCN3CCNC(=O)[C@@H]3C2)cn1 426440243 GMZABPYPJXDLML-LBPRGKRZSA-N 306.370 -0.771 0 50 DBAA CC[C@@H]1[C@H](CO)CCN1C(=O)N[C@H]1CS(=O)(=O)C[C@H]1OC 666098538 VFSHYHXGOLHGGE-NNYUYHANSA-N 320.411 -0.399 0 50 DBAA O=C(CN1C[C@@H]2CNC[C@]2(CO)C1)NCc1ccc(C(=O)O)o1 1772806418 XXCJBDHIDKWDQN-ZUZCIYMTSA-N 323.349 -0.892 0 50 DBAA Cc1[nH]nc(O)c1CC(=O)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13 1857731176 MIEVMFUUOFNNPQ-ABAIWWIYSA-N 320.349 -0.084 0 50 DBAA C[C@H]1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 263576 DWQZZDAEJZZNSV-JTQLQIEISA-N 319.365 -0.308 0 50 DBAA Nc1nc(CCC(=O)N2CCC(N3CCC(O)CC3)CC2)n[nH]1 72148637 UPMFRYWKUHTDBP-UHFFFAOYSA-N 322.413 -0.233 0 50 DBAA CNC(=O)C[C@@H]1C(=O)NCCN1C(=O)COc1cccc(C)c1 219590951 WJZHUNKPNWBOSM-CYBMUJFWSA-N 319.361 -0.163 0 50 DBAA CN1CCN(C(=O)CCn2ccnn2)C[C@@H]1c1nccn1C 328785304 WAYBFYKXQPWEIV-GFCCVEGCSA-N 303.370 -0.083 0 50 DBAA CN(CC(=O)N1C[C@@H](N)CC[C@@H]1C(F)(F)F)S(C)(=O)=O 622761349 AXAFWWMZNNBESK-JGVFFNPUSA-N 317.333 -0.242 0 50 DBAA O=C(Cc1n[nH]c2c1CCCC2)N1CCO[C@H](c2nn[nH]n2)C1 777246829 NOPMOHLGYOGHBD-LBPRGKRZSA-N 317.353 -0.056 0 50 DBAA Cc1cnc(CN2CCCN(C(=O)Cn3cnnn3)CC2)cn1 980678961 AGKQVXMCWHIEPW-UHFFFAOYSA-N 316.369 -0.494 0 50 DBAA COc1ncnc(C(=O)N2CC[C@H](c3nc(=O)o[nH]3)C2)c1F 2325821865 IGGDGZCOMBATRO-LURJTMIESA-N 309.257 -0.070 0 50 DBAA CC(=O)N[C@@H]1[C@@H](NC(=O)CCc2cnccn2)[C@H]2CCO[C@H]21 219598492 MIXNDHZZAXEEGS-FAAHXZRKSA-N 304.350 -0.183 0 50 DBAA C[C@H](NS(C)(=O)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O 262916464 UGMQLQLBXJFAID-GXSJLCMTSA-N 314.363 -0.264 0 50 DBAA CC(=O)N1CCN(C(=O)CCNC(=O)N2CC(F)C2)CC1 331493992 YAOWNPKDKVYYLI-UHFFFAOYSA-N 300.334 -0.570 0 50 DBAA NC[C@@H]1CN(S(=O)(=O)N2CCNCC2)C[C@H]1c1ccccc1 864094590 ZHKBHPCQJVHWPQ-CABCVRRESA-N 324.450 -0.189 0 50 DBAA O=c1cc(CN2CCO[C@H]3C[C@H](CO)C[C@@H]32)nc2nc[nH]n12 1857740910 SLIIFVJELKOMGQ-USWWRNFRSA-N 305.338 -0.611 0 50 DBAA CN(Cc1ccnn1C)c1ncnc2c1ncn2C[C@@H](O)CO 1875269224 NULQMNPTAOVUKL-LLVKDONJSA-N 317.353 -0.451 0 50 DBAA Cc1cc(C(F)F)nn1CC(=O)N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 2100555579 XUONUBYPROCMOQ-LUTQBAROSA-N 317.292 -0.228 0 50 DBAA CN1CC[C@]2(CCN(C(=O)c3ccc(S(N)(=O)=O)nc3)C2)C1 329416032 DCGLMZLWRNYQLO-AWEZNQCLSA-N 324.406 -0.103 0 50 DBAA COCCn1cc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)cn1 343492282 ZVMFWGURPGWRHE-UWVGGRQHSA-N 307.347 -0.377 0 50 DBAA Cc1cnn(C)c1S(=O)(=O)N1CCO[C@H](CN(C)C)C1 368512877 YEAIHAAMSHMGMQ-LLVKDONJSA-N 302.400 -0.320 0 50 DBAA O=C1NC(=O)[C@H](CCC(=O)N2CCN(C3CCOCC3)CC2)N1 369991045 MFQBRCUVKRZOMU-LBPRGKRZSA-N 324.381 -0.702 0 50 DBAA N=c1nn[nH]n1CC(=O)N1CCC(Oc2ccncc2)CC1 584887029 UUXDZRMLIIZGLC-UHFFFAOYSA-N 303.326 -0.449 0 50 DBAA C[C@H]1C(=O)N(C)[C@H](C)[C@@H](C)N1C(=O)CN(C)S(C)(=O)=O 585125075 FUVQZLHBGOJBTP-BBBLOLIVSA-N 305.400 -0.656 0 50 DBAA Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CC(=O)N(C)C[C@@H]1C 782882360 XWBITWJWHVSJAU-VIFPVBQESA-N 317.349 -0.437 0 50 DBAA O=C(CCn1cnnc1)N1CCCN(C[C@@H]2COCCO2)CC1 1529151518 DUCFJQMPSWNPDN-CQSZACIVSA-N 323.397 -0.382 0 50 DBAA CN1C[C@@H](CN2CCC(CS(N)(=O)=O)CC2)CCC1=O 1800411969 RMKABTLNHFGHNP-LBPRGKRZSA-N 303.428 -0.145 0 50 DBAA Cn1cc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)ccc1=O 1857708971 WSPKYGFDROYDGF-RDBSUJKOSA-N 321.377 -0.661 0 50 DBAA Cc1nnc(N2C[C@@H](C(=O)NCCc3cnn[nH]3)CC2=O)s1 1857735691 GTZRQMKMQRNOPD-QMMMGPOBSA-N 321.366 -0.324 0 50 DBAA O=C(CCc1nc(O)n[nH]1)NCc1cnc2c(c1)CNCC2 2356147148 JZEHMCFHOQYHBY-UHFFFAOYSA-N 302.338 -0.200 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NCc2nnc3n2CCC3)C1 55415072 LVWUUIUTNXPIBJ-JTQLQIEISA-N 306.370 -0.962 0 50 DBAA CC(=O)N1CCN(C(=O)c2ccc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 72463208 QBLSHDUPWHANCL-NEPJUHHUSA-N 311.363 -0.515 0 50 DBAA C[C@@]1(c2ccc(C(=O)NCCC(=O)O)cc2)NC(=O)NC1=O 262180470 FGPPGJXQCIZUIB-AWEZNQCLSA-N 305.290 -0.054 0 50 DBAA CNS(=O)(=O)C[C@@H]1CCCN1c1ncnc2c1cnn2C 674247861 BAOXMLMEWSYUJE-VIFPVBQESA-N 310.383 -0.119 0 50 DBAA Cc1nc(O)cc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n1 891578149 WCBCICQCOSHPNX-LLVKDONJSA-N 312.395 -0.200 0 50 DBAA CCN1C[C@@H](CN(C)c2nc3c(c(=O)[nH]2)CCNCC3)CC1=O 63844413 WXWLESAVPFRROA-LLVKDONJSA-N 319.409 -0.237 0 50 DBAA CN(C)c1ncc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)s1 65372973 ZGDVYACRIFCXNV-JTQLQIEISA-N 309.395 -0.648 0 50 DBAA Cc1nonc1OCCNC(=O)CCc1cc2n(n1)CCNC2 72426489 HWJSWKUWUQPYAR-UHFFFAOYSA-N 320.353 -0.194 0 50 DBAA C[C@H](O)CN1CCN(C[C@H](O)COC[C@@H]2CCCO2)C[C@@H]1C 247022537 CUDLAHRIXPVFLV-VGWMRTNUSA-N 316.442 -0.070 0 50 DBAA CN(C)C[C@H]1COCCN(C(=O)NCCCc2nn[nH]n2)C1 426535135 KZIAYNWBKAXSLH-LLVKDONJSA-N 311.390 -0.648 0 50 DBAA Nc1n[nH]c(CCNC(=O)C2CCN(C3CCOCC3)CC2)n1 534668535 XXDDHQNZOZPUBO-UHFFFAOYSA-N 322.413 -0.063 0 50 DBAA Cn1cncc1C(=O)NC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1 585125656 ALCQNJKXMOGIMQ-UHFFFAOYSA-N 323.353 -0.375 0 50 DBAA C[C@H]1COCCN1CCNC(=O)c1c[nH]nc1[C@@H]1CCNC1 662446301 VMPNKBGAVWGPJJ-NWDGAFQWSA-N 307.398 -0.063 0 50 DBAA CC(C)NC(=O)CN1CCN(C(=O)NCCc2cnn[nH]2)CC1 670472958 HJWCJLMKEGLALW-UHFFFAOYSA-N 323.401 -0.801 0 50 DBAA COc1cccc(CC(=O)N2CC[C@@](O)(Cn3ccnn3)C2)n1 886035045 VSRPKPVKIXPIEW-HNNXBMFYSA-N 317.349 -0.112 0 50 DBAA CS(=O)(=O)NCCNC(=O)c1nc(N)nc2c1CCCC2 952969181 PRIKPWWLMBCYCM-UHFFFAOYSA-N 313.383 -0.783 0 50 DBAA COc1cnc(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)nc1 1616074049 WDVXOLNRCKUAPR-KOLCDFICSA-N 316.383 -0.826 0 50 DBAA CCN1CCC[C@@H](N2CC(NC(=O)Cc3cnnn3C)C2)C1=O 1775961965 KQHOKIAUGITDGE-CYBMUJFWSA-N 320.397 -0.831 0 50 DBAA Cc1nc2sccn2c1C(=O)N[C@H]1CCO[C@H](CO)[C@H]1O 1857666593 ZXJHYCOFQQBHTC-NGZCFLSTSA-N 311.363 -0.055 0 50 DBAA O=C(CCn1ccc(O)nc1=O)N1CCO[C@@H]2C[C@H](CO)C[C@@H]21 1857720363 QNFFNYIRPDYTPI-GRYCIOLGSA-N 323.349 -0.663 0 50 DBAA COCCn1cncc1CNC(=O)[C@@H]1CCc2ncnn2C1 1857730616 XNOKNYRXTUIMBW-LLVKDONJSA-N 304.354 0.000 0 50 DBAA C[C@H]1CN(C(=O)CCc2nc3c(O)nc(=O)n(C)c3[nH]2)C[C@H]1N 1875266479 LKASHLVPQBBCCI-JGVFFNPUSA-N 320.353 -0.900 0 50 DBAA COC(=O)c1cc(C)nc(N2CCO[C@@H](c3nnnn3C)C2)n1 2356140648 NLBCSCUWCMXSLH-SNVBAGLBSA-N 319.325 -0.327 0 50 DBAA Cc1ccn2cc(C(=O)N3CCN4CCNC(=O)[C@@H]4C3)nc2c1 65526990 SQHJOLWUPJYGCK-ZDUSSCGKSA-N 313.361 -0.101 0 50 DBAA Cc1ccc(CN2CCN(C(=O)Cn3cnnn3)CC2=O)cc1 77471553 YCZWSVSZSZUNIU-UHFFFAOYSA-N 314.349 -0.147 0 50 DBAA Cc1cnccc1N1CCCN(C(=O)[C@H]2CNCC(=O)N2)CC1 77504955 KSIHCVWYSUNYRB-CYBMUJFWSA-N 317.393 -0.483 0 50 DBAA CCCN1C(=O)N[C@H](CC(=O)N(C)CCc2ncon2)C1=O 215774510 YQYKISLTWSXGAS-SECBINFHSA-N 309.326 -0.209 0 50 DBAA COc1ccc(C(=O)N2CCO[C@@H](CN(C)CC(N)=O)C2)cc1 276414060 LBHRGIIGSTUCKJ-AWEZNQCLSA-N 321.377 -0.047 0 50 DBAA COCCn1cnnc1CCNC(=O)c1cnc(N)nc1C 299775613 FVNOXVWPMHNGFP-UHFFFAOYSA-N 305.342 -0.422 0 50 DBAA CC(C)c1nc(CNC(=O)N2CCN3CCNC(=O)[C@@H]3C2)no1 534670618 KXXDTYXLKKVYLI-JTQLQIEISA-N 322.369 -0.481 0 50 DBAA COc1cccc(CC(=O)N2CC[C@](O)(Cn3ccnn3)C2)n1 886035046 VSRPKPVKIXPIEW-OAHLLOKOSA-N 317.349 -0.112 0 50 DBAA O=C(CN1CCS(=O)(=O)C[C@@H]1CCO)N1CCCCCC1 932320164 LMAVIGXZVDZYPV-ZDUSSCGKSA-N 318.439 -0.130 0 50 DBAA Cc1cncc(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)n1 1615738716 WYVZTFWIRHCAEP-MNOVXSKESA-N 300.384 -0.526 0 50 DBAA O=C(NCCCc1nn[nH]n1)[C@H]1CC(=O)N(c2nccs2)C1 1857719918 XJVUHQIZOALHDT-QMMMGPOBSA-N 321.366 -0.242 0 50 DBAA C[C@H](C(=O)N1CCC(c2nnc(O)n2C)CC1)N1CCOCC1 2325786860 NONQYOMCINKZPT-LLVKDONJSA-N 323.397 -0.053 0 50 DBAA COc1ccccc1CCNC(=O)CN1C[C@H](O)C[C@@H](O)C1 2356159844 SIFPWQSPGYMFBD-ZIAGYGMSSA-N 308.378 -0.219 0 50 DBAA Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(CC(N)=O)C1 72473824 VHKRWLPLTJOZCH-LBPRGKRZSA-N 322.413 -0.688 0 50 DBAA CCN(CCO)C[C@@H]1CN(C(=O)c2cccnn2)C[C@@H]1CO 91325903 SFNFLQBSCMICIK-CHWSQXEVSA-N 308.382 -0.529 0 50 DBAA O=C(Cn1nnnc1CN1CCOCC1)NCc1ccco1 95502672 FPNMICODWNPYDW-UHFFFAOYSA-N 306.326 -0.585 0 50 DBAA CNC(=O)C1(C(=O)N[C@@H]2CCN(CC(F)(F)F)C2=O)CC1 331517502 QLPXLPAEFDWBRA-SSDOTTSWSA-N 307.272 -0.208 0 50 DBAA CCN1C[C@H](NS(=O)(=O)c2ccnn2CC)[C@@H](OC)C1 534662409 SXMBRCIXLIJXTH-QWRGUYRKSA-N 302.400 -0.100 0 50 DBAA Cc1oc(C(=O)N[C@H]2CNCCC2(F)F)cc1S(N)(=O)=O 578750667 VNEDQLSQKJKSPS-VIFPVBQESA-N 323.321 -0.038 0 50 DBAA NC(=O)NCC(=O)N[C@H]1CCOC[C@@H]1OCc1ccccn1 1565527897 SMIRUVNFBYNJFP-RYUDHWBXSA-N 308.338 -0.460 0 50 DBAA COc1ccc2c(c1)OCCNC(=O)CNCCCNC2=O 1857704194 HOZWSWSYJOHXHX-UHFFFAOYSA-N 307.350 -0.087 0 50 DBAA N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)O 2384991 JVTHMUDOKPQBOT-NSHDSACASA-N 318.333 -0.645 0 50 DBAA CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cnn(C)c3)[C@@H]2SC1 2782846 MNLBPGZCZKMAFX-UFBFGSQYSA-N 322.346 -0.208 0 50 DBAA C[C@@H](O)[C@H](N)C(=O)N1CCc2c(nc(N(C)C)nc2N(C)C)C1 71730523 CSQIVXZXBRTPER-SKDRFNHKSA-N 322.413 -0.799 0 50 DBAA NCCN1C(=O)CC[C@H]2CN(c3ncccc3C(N)=O)CC[C@H]21 72428665 FMGNWNNEGJUUOF-WCQYABFASA-N 317.393 -0.044 0 50 DBAA O=S(=O)(c1cccc2nsnc12)N1CC[C@H](O)[C@@H](O)C1 72430423 FGFUVVIREHSFPX-IUCAKERBSA-N 315.376 -0.193 0 50 DBAA CC(=O)N1C[C@@H]2CN(C(=O)Cc3cc(C)no3)C[C@]2(C(=O)O)C1 91321834 IWNJPHBIPULDGH-IAQYHMDHSA-N 321.333 -0.083 0 50 DBAA NS(=O)(=O)c1cccc(C(=O)NC[C@@H]2COCCO2)c1 95380587 AUKJIPIMDTUNAO-SNVBAGLBSA-N 300.336 -0.521 0 50 DBAA O=C(N1CCN(Cc2cnc[nH]2)C[C@H](O)C1)C1(O)CCCC1 219634011 JYBCEFBIGPCMSS-ZDUSSCGKSA-N 308.382 -0.280 0 50 DBAA O=C(O)[C@@H]1CCCCN1C(=O)Cn1nc2ccccn2c1=O 238033732 CTHLXHWLRZWWIB-JTQLQIEISA-N 304.306 -0.038 0 50 DBAA CN(C)[C@@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1 584884065 RYOZDGVROHQWRG-BNOWGMLFSA-N 303.362 -0.036 0 50 DBAA CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CC([C@H](C)O)C2)C1 585131582 ZQSKIFHOUAJCKM-WDEREUQCSA-N 304.412 -0.113 0 50 DBAA CN(Cc1nncn1C)S(=O)(=O)c1cc(C(N)=O)cs1 670453161 ANWPSVWUTXESCX-UHFFFAOYSA-N 315.380 -0.204 0 50 DBAA C[C@H](CS(C)(=O)=O)N1CCC(=O)N(CCN(C)C)CC1 823698123 FUMKDFIOHDGXMD-GFCCVEGCSA-N 305.444 -0.485 0 50 DBAA CCn1cc(S(=O)(=O)N2CC(N[C@H]3CCOC3)C2)cn1 1615055519 OHTLSMVUIMQLLV-JTQLQIEISA-N 300.384 -0.346 0 50 DBAA O=C1c2ccccc2[C@]2(O)Oc3c(oc(CO)cc3=O)[C@]12O 1772715375 DOGCJNBVFLZYNX-CABCVRRESA-N 302.238 -0.246 0 50 DBAA N=c1nc(C(=O)N2CC[C@H](CO)[C@H](O)C2)c2c([nH]1)CCCC2 1857717977 IVKAPKKBTSYWPT-BXKDBHETSA-N 306.366 -0.417 0 50 DBAA Cc1cn(CC(=O)N[C@H]2C[C@H]3CO[C@H](C)CN3C2)c(=O)nc1O 1857725492 YYQKRKUVCCXUOO-WOPDTQHZSA-N 322.365 -0.765 0 50 DBAA O=C(c1ccon1)N1CCN(CCN2CCOCC2)C[C@H](O)C1 97635031 TXHUQOYMBDHTDS-ZDUSSCGKSA-N 324.381 -0.875 0 50 DBAA CN(C)CCN1C[C@H](C(=O)N2CCOCC(F)(F)C2)CC1=O 368362879 HBIQDBJZKKEFHS-LLVKDONJSA-N 319.352 -0.109 0 50 DBAA CN1CCC2(CCCN2C(=O)CS(=O)(=O)N(C)C)CC1 408185067 AUWPYJMBEAXRLR-UHFFFAOYSA-N 303.428 -0.035 0 50 DBAA COC(=O)[C@H]1N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)NC(=O)[C@H]12 526056038 GQXJJGFZRBRIPA-KXNHARMFSA-N 304.302 -0.230 0 50 DBAA Cc1nn(C)cc1[C@@H]1OCC[C@H]1NC(=O)[C@@H]1CC(=O)NC(=O)N1 616737360 OYYGXLFSLSYRHS-SCVCMEIPSA-N 321.337 -0.727 0 50 DBAA Cc1nc(N2C[C@@H](O)[C@H](Oc3cnn(C)c3)C2)cc2nncn12 624422890 JYASGBGDEHSGEK-VXGBXAGGSA-N 315.337 -0.205 0 50 DBAA O=C(Cn1cc2ccccc2n1)N[C@H]1CCO[C@H](CO)[C@H]1O 1857680620 QKNQQSHTZJJNQN-GUTXKFCHSA-N 305.334 -0.337 0 50 DBAA C=CC(=O)NCCCN(C)C(=O)c1cc2n(n1)C[C@H](C)NC2=O 1875389209 GLZFELKTQQWDFT-JTQLQIEISA-N 319.365 -0.221 0 50 DBAA C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(=O)O 3841505 OKWGNUOGLNFNEB-MWLCHTKSSA-N 310.306 -0.137 0 50 DBAA COc1ccccc1-n1c(CN(C)S(C)(=O)=O)n[nH]c1=O 65421794 NDTRYQUXAGQVHW-UHFFFAOYSA-N 312.351 -0.039 0 50 DBAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1n[nH]c2c1CCCC2 67541763 MZUUSDJXONEPOS-NSHDSACASA-N 320.349 -0.208 0 50 DBAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccnc(OC)c1 71712176 DSNJRTRYYUNGGD-JTQLQIEISA-N 307.306 -0.406 0 50 DBAA O=C(Cn1cnnn1)N[C@H]1C[C@@H](CNC(=O)c2ccccn2)C1 978522566 ZLEWIPMNGWUPAQ-PHIMTYICSA-N 315.337 -0.607 0 50 DBAA CN(C)c1ncc(C(=O)N2C[C@H](n3ccnn3)[C@H](N(C)C)C2)o1 1775959516 CXIPDQLXEJGDDI-MNOVXSKESA-N 319.369 -0.041 0 50 DBAA Cn1cc(O)c(=O)cc1CNC(=O)[C@H]1CC(=O)N(CC2CC2)C1 2325745022 RRZRNJNGMKZJPK-NSHDSACASA-N 319.361 -0.034 0 50 DBAA C[C@@H]1CN(c2ncnc(=N[C@H]3CCCNC3)[nH]2)C[C@@H](CCO)O1 2325796357 KXRASZSDYXMVID-FRRDWIJNSA-N 322.413 -0.567 0 50 DBAA COCCN1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 4316637 DMPRTEMSLUWVOW-UHFFFAOYSA-N 306.326 -0.724 0 50 DBAA O=C(C[C@H]1C(=O)NCCN1CCCc1ccccc1)NCCO 72147209 XHQLLFUOCYFYOH-HNNXBMFYSA-N 319.405 -0.082 0 50 DBAA CN(CCO)C[C@@H]1CN(c2nc(CO)cs2)C[C@@H]1CO 91876456 WWTLCXVDRWUQHM-GHMZBOCLSA-N 301.412 -0.396 0 50 DBAA CC(C)[C@@H](NC(=O)NCCNS(C)(=O)=O)c1nccn1C 534647325 HERCYWFHRLFJBM-SNVBAGLBSA-N 317.415 -0.034 0 50 DBAA COc1ccc2[nH]cc(CCNC(=O)Cn3[nH]nnc3=N)c2c1 1506424781 NBIUUUPHESSZQF-UHFFFAOYSA-N 315.337 -0.066 0 50 DBAA C=CC(=O)NC[C@H](C)N(C)C(=O)c1cc2n(n1)C[C@H](C)NC2=O 1875389656 XBUKXEAUOSJGDV-UWVGGRQHSA-N 319.365 -0.222 0 50 DBAA Cn1c(=O)c2[nH]c(NCCCN3CCOCC3)nc2n(C)c1=O 12379818 DFIQZVNDHTXOGP-UHFFFAOYSA-N 322.369 -0.906 0 50 DBAA COCC(=O)N1CCCN(C(=O)[C@H]2NCCc3[nH]cnc32)CC1 72429530 CABWMMLSWLGNPF-AWEZNQCLSA-N 321.381 -0.696 0 50 DBAA O=C1NC[C@@]2(C(=O)O)CN(Cc3ccc(OCCO)cc3)C[C@@H]12 72430820 BFPQGSYIRSORMK-XJKSGUPXSA-N 320.345 -0.310 0 50 DBAA COCC(=O)N1CCC[C@H](C(=O)NCCCn2ccnn2)C1 95369089 AEHPHHZVQYZMFZ-LBPRGKRZSA-N 309.370 -0.331 0 50 DBAA CCc1n[nH]c(=O)c(CNC(=O)[C@@H]2CN(C)CCO2)c1CC 158882075 WXNDHWHNTJPSED-ZDUSSCGKSA-N 308.382 -0.159 0 50 DBAA CO[C@H]1CN(C(=O)Cn2cc(S(N)(=O)=O)cn2)CC[C@H]1C 275977818 MLJNNDJXUCCMNK-KOLCDFICSA-N 316.383 -0.586 0 50 DBAA O=C1CCCN1CC(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12 299790930 CSAJBZFMKWKEAA-RYUDHWBXSA-N 305.338 -0.427 0 50 DBAA COCCN1CCC[C@H](CNC(=O)CNC(=O)N(C)C)C1 584896018 YAPPGHSHAYUFNF-GFCCVEGCSA-N 300.403 -0.268 0 50 DBAA CCOC(=O)C(=O)N1CCN(C(=O)c2cc(C)n(C)n2)CC1 735926985 CLWPFYMCRHWAGD-UHFFFAOYSA-N 308.338 -0.424 0 50 DBAA CN(CC(=O)N1CCNC(=O)C1)C[C@]1(O)CCc2ccccc21 829309564 GIVALUWUXGRVSI-QGZVFWFLSA-N 317.389 -0.289 0 50 DBAA O=C([C@@H]1CCCn2ncnc21)N1CC[C@H](N2CC[C@@H](O)C2)C1 1417776632 ZNDGHXWEEWDSNA-YNEHKIRRSA-N 305.382 -0.177 0 50 DBAA CN(C)c1ncccc1CNC(=O)CCn1ccc(=O)[nH]c1=O 67820677 YKBGZMDUKUDKMH-UHFFFAOYSA-N 317.349 -0.296 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)Cc1ccc(C)cc1 67856534 KDAGAROPNQTIHG-OLZOCXBDSA-N 311.407 -0.028 0 50 DBAA CNCCN1C(=O)CC[C@H]2CN(C(=O)N3CCOCC3)CC[C@H]21 72411310 DCKTVKQBCRJSEP-UONOGXRCSA-N 324.425 -0.029 0 50 DBAA O=C(O)[C@H]1CNCCN(Cc2ccc(-c3nnn[nH]3)cc2)C1 97716686 KTISSXUNCRRQJU-LBPRGKRZSA-N 302.338 -0.027 0 50 DBAA C[C@@H]1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)[C@H]1C(=O)O 226859800 YCHJIWOGDIAUDX-MWLCHTKSSA-N 318.395 -0.020 0 50 DBAA Nc1nnnn1CC(=O)NC1CCN(C(=O)C2CCCC2)CC1 244633440 GDCFDZTWFDOJCF-UHFFFAOYSA-N 321.385 -0.447 0 50 DBAA NC(=O)[C@H](O)C1CCN(C[C@@H](O)COc2ccccc2)CC1 299751130 PQITYJUIDUHRHM-UKRRQHHQSA-N 308.378 -0.016 0 50 DBAA O=C1CC[C@H](Nc2nccn3cnnc23)[C@@H]([C@H]2CCCO2)N1 367760358 ZRESXNHDOIFFPM-UMNHJUIQSA-N 302.338 0.362 0 50 DBAA CNc1nc(C)cc(C(=O)N2CCNC[C@@H]2c2nccn2C)n1 578998009 LKVLXAXTPZQBSJ-GFCCVEGCSA-N 315.381 0.347 0 50 DBAA CN1C[C@@H](C(=O)NC[C@@H](n2cncn2)C(F)(F)F)CC1=O 633981073 AZHMWHIIOOOTRL-JGVFFNPUSA-N 305.260 -0.024 0 50 DBAA Cc1cc(CC(=O)N2CCN([C@@]3(C(=O)O)CCOC3)CC2)no1 886096582 DVSIRIRGDJSUFJ-HNNXBMFYSA-N 323.349 -0.087 0 50 DBAA O=C(NCc1ccn2ccnc2c1)[C@@H]1CC(=O)N(C2CNC2)C1 1616038049 FHLFCNGFQCJFLC-GFCCVEGCSA-N 313.361 -0.229 0 50 DBAA O=C([C@@H]1CCn2nccc2C1)N1CCN(c2nc[nH]n2)CC1 1857736734 STFSIPZUSUPDDX-LLVKDONJSA-N 301.354 -0.088 0 50 DBAA Cn1ncc2c(N)nc(N3CCC(N4CC(O)C4)CC3)nc21 2356142172 HHTAPHJXKSTYDQ-UHFFFAOYSA-N 303.370 -0.409 0 50 DBAA O=C(O)[C@@H]1CC2(CCN(S(=O)(=O)N3CCCC3)CC2)CN1 91321168 BDTZYJQZVBTMEH-NSHDSACASA-N 317.411 -0.144 0 50 DBAA C[C@H]1C[C@H](NC(=O)Cn2cnnn2)C(=O)N1c1ccccc1 172779760 QLKQGVVBIBOZBZ-JQWIXIFHSA-N 300.322 -0.017 0 50 DBAA COc1cn(CC(=O)NCCN2CCOCC2)c(C)cc1=O 253410265 NBYNCJHMZRWVPS-UHFFFAOYSA-N 309.366 -0.386 0 50 DBAA Cc1nn(C)c(C)c1CCC(=O)NCc1noc(C(N)=O)n1 534674662 CBQQBWWLFYMBCQ-UHFFFAOYSA-N 306.326 -0.232 0 50 DBAA CN(C)CCO[C@H]1COCC[C@@H]1NC(=O)CCN1CCCO1 1565526197 KIWAETWIPBPILT-KBPBESRZSA-N 315.414 -0.134 0 50 DBAA O=C(N=c1nc(C2CC2)[nH]s1)N1CCNS(=O)(=O)CC1 2325821630 DSIPFKQAYUNFCV-UHFFFAOYSA-N 317.396 -0.396 0 50 DBAA O=C(CCc1nc(O)n[nH]1)N1C[C@@H](O)[C@H](Cc2ccncc2)C1 2356147439 WKJGCUAOPBDLON-VXGBXAGGSA-N 317.349 -0.100 0 50 DBAA CO[C@H]1[C@H](NC(=O)c2ccccc2)[C@H](OC)O[C@H](CO)[C@@H]1O 4530864 HBKLTLXOGQQJLE-HYFYGGESSA-N 311.334 -0.476 0 50 DBAA Cc1cccc(CN[C@H]2C[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)c1 14749233 ZSLVWFWUSABJMW-UNQGMJICSA-N 317.389 -0.067 0 50 DBAA CO[C@H]1CCC[C@H](C(=O)N[C@H]2C[C@H]3C(=O)NCC(=O)N3C2)C1 67771540 IEKPGZRWCSEJHO-BJDJZHNGSA-N 309.366 -0.593 0 50 DBAA CN(C)[C@H]1CCCCN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1 85533859 RSJAUMRHINMGDJ-NSHDSACASA-N 308.382 -0.360 0 50 DBAA Cc1nonc1C(=O)N1CC[C@H]2[C@H](CCC(=O)N2CCN)C1 215342270 RYCVHHBHOXKEJI-MNOVXSKESA-N 307.354 -0.210 0 50 DBAA CN(CC(=O)O)[C@H]1CN(C(=O)CC[C@@H]2CCCCO2)C[C@H]1O 328603649 GULFBEBBMHRLMB-RWMBFGLXSA-N 314.382 -0.076 0 50 DBAA CCOCCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 330527293 PTVSSGOQZRLTEA-LBPRGKRZSA-N 304.412 -0.256 0 50 DBAA C[C@@H](C(=O)NC[C@H]1CCCCS1(=O)=O)N1CCN(C)CC1 332854794 CHIBHAHLYPEGDX-QWHCGFSZSA-N 317.455 -0.294 0 50 DBAA Cn1nnnc1SCCNC(=O)C(C)(C)N1CCOCC1 670438322 PHDTXTUCRMVIAY-UHFFFAOYSA-N 314.415 -0.471 0 50 DBAA O=S(=O)(c1cn[nH]c1)N1CCC(N2CCOCC2)CC1 670449170 YACZURMIAKGGBT-UHFFFAOYSA-N 300.384 -0.105 0 50 DBAA Cn1ccc(CN2CC[C@H](NC(=O)c3ccon3)[C@@H](O)C2)n1 1090097162 WGIYPBIUCZLOOS-AAEUAGOBSA-N 305.338 -0.227 0 50 DBAA Cn1cc(NC(=O)CN2CCC3(CC2)CNC(=O)CO3)cn1 2356148263 ODWWDELETXVVIK-UHFFFAOYSA-N 307.354 -0.660 0 50 DBAA Cn1c(=O)c2c(ncn2CC(=O)N2CCCCCC2)n(C)c1=O 263585 CQAUDEAYZJAZRY-UHFFFAOYSA-N 319.365 -0.164 0 50 DBAA biogenic CCN1CCC[C@H]1CN1CN=C(NS(=O)(=O)C(C)C)NC1 40387388 OYZMEKZWIJHPIK-LBPRGKRZSA-N 317.459 -0.025 0 50 DBAA CN(C[C@H]1COCCO1)c1cc(N2CCOCC2)nc(N)n1 65434808 NZQIUPYBKQVDNE-NSHDSACASA-N 309.370 -0.253 0 50 DBAA COc1cc(C(=O)NCC[C@H]2CN(C)CCO2)nc(OC)n1 67973633 LYVJKRHUONDYOF-JTQLQIEISA-N 310.354 -0.056 0 50 DBAA O=C(c1cnc(N2CCCC2)nc1)N1CCS(=O)(=O)CC1 97173199 AZNHGMNHGQFJGZ-UHFFFAOYSA-N 310.379 -0.053 0 50 DBAA O=C1NC[C@]2(C(=O)O)CN(Cc3cccc(OCCO)c3)C[C@H]12 215141400 DOXNSMNIKGSHDJ-CJNGLKHVSA-N 320.345 -0.310 0 50 DBAA CNc1nc(CN2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)cs1 244795744 RMVHWRPTCXSMBP-JTQLQIEISA-N 309.395 -0.330 0 50 DBAA O=C1CN(CCNC(=O)c2ccc3c(c2)CCC(=O)N3)CCN1 272737382 MKFYLJHYTTUOCR-UHFFFAOYSA-N 316.361 -0.267 0 50 DBAA Cc1c(CNC(=O)N2CCO[C@H](C(=O)N(C)C)C2)cnn1C 426434863 PMFZYZTZHWUBML-LBPRGKRZSA-N 309.370 -0.273 0 50 DBAA CN1CCN(CC(=O)NCC2(CN3CCOCC3)CC2)C1=O 534637913 YGVRQLGIMBJJSH-UHFFFAOYSA-N 310.398 -0.418 0 50 DBAA O=C(c1n[nH]c2c1COCC2)N1C[C@]2(C(=O)O)C[C@]2(C(=O)O)C1 1704312975 CTWTVACCWMGCHM-OKILXGFUSA-N 321.289 -0.516 0 50 DBAA CN(C)C[C@@]12CNC[C@@H]1CN(C(=O)c1cccc3nnnn13)C2 1772705751 MYSVDLLBRZXJHO-IAQYHMDHSA-N 315.381 -0.653 0 50 DBAA CN1CCOc2cc(C(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)ccc21 1857671812 RCYDAIKACMSGFG-PZTHBURQSA-N 320.345 -0.228 0 50 DBAA O=C1N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@H]1CO 1875318353 HADXAWBRDDIPRP-UWVGGRQHSA-N 313.151 -0.033 0 50 DBAA CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cnc[nH]c1=O)C2 91943005 PPGDHIFFVPLBQE-WDEREUQCSA-N 319.365 -0.012 0 50 DBAA CN(C)C(=O)N1CCN(Cc2ccc(C(N)=O)cc2)C[C@@H](O)C1 97574899 ZOKXMNAKRVKOTI-CQSZACIVSA-N 320.393 -0.054 0 50 DBAA C[C@H]1CN(C(=O)CN2C(=O)[C@H]3CSCN3C2=O)C[C@@H](C)O1 253400437 IBMLBFZCTQJMOV-KXUCPTDWSA-N 313.379 -0.041 0 50 DBAA C[C@@H]1CN(c2cc(N3CCN(C)C(=O)C3)ncn2)C[C@H]1C(N)=O 284691686 RYYIICPUIVTEDT-GHMZBOCLSA-N 318.381 -0.687 0 50 DBAA NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1c(=O)cnc2ccccc21 286970928 RXZJQAYGHZYGGF-SKDRFNHKSA-N 318.308 -0.179 0 50 DBAA O=C1N[C@H]2CCC[C@@H]1CN(C(=O)NCCCc1nn[nH]n1)C2 426509766 AAOGOSIQXQOULZ-ZJUUUORDSA-N 307.358 -0.558 0 50 DBAA CN1CCO[C@@H](CN(CC(N)=O)C(=O)N[C@@H]2C=CCCC2)C1 583615467 AQJNALRSVNCMAJ-CHWSQXEVSA-N 310.398 -0.077 0 50 DBAA Cn1cc(C(=O)NCC(=O)Nc2ccccc2)c(=O)n(C)c1=O 735001261 NQIOBYLWPIHFSP-UHFFFAOYSA-N 316.317 -0.548 0 50 DBAA Cc1cc(F)cc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c1 863983875 XGMZHYXQLFGITE-GHMZBOCLSA-N 323.367 -0.430 0 50 DBAA Cc1nonc1C(=O)NCC(=O)N1CCC[C@H](C2(O)CC2)C1 1772805481 LXAHSDDJUVTVMF-JTQLQIEISA-N 308.338 -0.129 0 50 DBAA Cc1cn(CCNC(=O)c2cc(N3CCOCC3)no2)nn1 1772807353 UARGMKMRPUJLLI-UHFFFAOYSA-N 306.326 -0.159 0 50 DBAA Cn1cc(S(=O)(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)cn1 1857724964 HDRDJYAKTNRULH-PWSUYJOCSA-N 312.351 -0.858 0 50 DBAA Cc1nc(C)c(CC(=O)N2CC3(CNC(=O)N3C)C2)c(O)n1 1857726632 ALBOFRXOJNWNSR-UHFFFAOYSA-N 305.338 -0.422 0 50 DBAA O=C(O)c1cccc(S(=O)(=O)N2CCN[C@H](C(=O)O)C2)c1 71771429 CMTNDXPGBBZWEE-JTQLQIEISA-N 314.319 -0.568 0 50 DBAA CN1CCN(c2cnccn2)C[C@@]12CCC(=O)N(CCO)CC2 91859268 IMMQGOIEOYWFDY-INIZCTEOSA-N 319.409 -0.028 0 50 DBAA CC(=O)N1CCN(CCC(=O)NCc2ccco2)C[C@@H](O)C1 97514377 NHXFGKYQVMFYKO-CYBMUJFWSA-N 309.366 -0.189 0 50 DBAA COC[C@@H](C)NC(=O)CN1CCC[C@H]1C(=O)N1CCOCC1 241884808 SXZBYGWDSUMPRW-OLZOCXBDSA-N 313.398 -0.539 0 50 DBAA CN1C[C@@H]2CN(c3ncccc3S(N)(=O)=O)CCN2C1=O 364977041 VMSZYSRAVUQTDW-SECBINFHSA-N 311.367 -0.715 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(OC)OC)cn1 408523521 SINPENNZMFKPCV-QMMMGPOBSA-N 317.367 -0.273 0 50 DBAA O=C(NC1CCN(c2cnccn2)CC1)[C@@H]1CCS(=O)(=O)C1 426472977 RUKIACAVCGPRPQ-LLVKDONJSA-N 324.406 -0.004 0 50 DBAA O=C(NCC1CC1)[C@@H]1CCCN(C(=O)C2(n3cnnn3)CC2)C1 585101387 GDLIAOGLHMFEAR-GFCCVEGCSA-N 318.381 -0.073 0 50 DBAA O=S1(=O)C[C@@H](O)[C@H](N2CCN(Cc3ccccc3)CC2)C1 19820015 SWEHKQMMDJFMJW-HUUCEWRRSA-N 310.419 -0.038 0 50 DBAA CN(C)C[C@]1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C1 72168366 VGSNZEIENSUEJW-OAHLLOKOSA-N 316.365 -0.199 0 50 DBAA CN1CC(=O)N(CC(=O)N2CC[C@]3(CCCN(C)C3=O)C2)C1=O 91680590 DWVSASWKJYXYRR-OAHLLOKOSA-N 322.365 -0.649 0 50 DBAA O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)CCCn1cncn1 220366026 YFICKNXAADXQDI-GHMZBOCLSA-N 312.326 -0.567 0 50 DBAA C[C@@H]1C[C@H](C(=O)O)CN(C(=O)CN2C(=O)NC(=O)C2(C)C)C1 263366384 UACXOCCOJNPPDD-BDAKNGLRSA-N 311.338 -0.114 0 50 DBAA CN1CC[C@H]2OCCN(C(=O)CCn3cnccc3=O)[C@H]2C1 329205293 XUKJHDDJJDXSAY-QWHCGFSZSA-N 306.366 -0.435 0 50 DBAA CN(C)c1ncnc2c1CN(C[C@H](O)CN1CCCC1=O)CC2 373771363 OPYAYZGDBGVYEJ-LBPRGKRZSA-N 319.409 -0.116 0 50 DBAA CCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@@](C)(CO)OC)C1 585090979 JZUGYHICAUUEQG-AAEUAGOBSA-N 322.427 -0.438 0 50 DBAA CC1=C(C(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)OCCO1 1506417536 NJZOKKPRMXQYNK-JTQLQIEISA-N 320.367 -0.959 0 50 DBAA Cn1cc(CCC(=O)N2CCCN(S(C)(=O)=O)CC2)cn1 54844897 GCIGLPUNNFBNQU-UHFFFAOYSA-N 314.411 -0.153 0 50 DBAA Cc1nc(CNC(=O)C[C@H]2NC(=O)NC2=O)nc2c1CCCC2 216157037 JLBYLTLZCWIVQT-LLVKDONJSA-N 317.349 -0.122 0 50 DBAA NC(=O)c1cccnc1N1CCN(C(=O)[C@@H]2CCNC2)CC1 237944040 ZWDVWGOQDYFJOO-LLVKDONJSA-N 303.366 -0.561 0 50 DBAA O=C1CCCCN1CC(=O)N1CC[C@@H]2OCc3cnnn3[C@H]2C1 299765804 BNLPENKPRNLJAN-STQMWFEESA-N 319.365 -0.037 0 50 DBAA CCCCc1noc(CN2C[C@H](N(C)CC(=O)O)[C@H](O)C2)n1 328607737 WWDKOJVEGGXPIA-WDEREUQCSA-N 312.370 -0.026 0 50 DBAA CN1C(=O)C[C@@H](NS(=O)(=O)c2cccc3c2OCC3)C1=O 333883851 VHIVPVLIDHMANB-SECBINFHSA-N 310.331 -0.343 0 50 DBAA CN1CC(=O)N(CC(=O)N[C@@H]2CCN(c3ccn(C)n3)C2)C1=O 375819018 XQRQRBFJUKPDPO-SNVBAGLBSA-N 320.353 -0.991 0 50 DBAA O=C(CCCn1cnnn1)N[C@H]1COC[C@@H]1N1CCCCC1 534658094 WSPSBAAJCVXCOM-STQMWFEESA-N 308.386 -0.177 0 50 DBAA CN(C)C(=O)C[C@]1(O)CCCN(Cc2nnnn2C2CC2)C1 643809071 DQRXBIHHTKQXKY-CQSZACIVSA-N 308.386 -0.187 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(c1cncc(OCCO)n1)C2 952850352 LBBNMNBZIMKFPR-ABAIWWIYSA-N 322.365 -0.563 0 50 DBAA COCCN1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565506388 UFHOOIUMTQOKDO-NEPJUHHUSA-N 312.395 -0.589 0 50 DBAA CN1CCN2C[C@@H](NC(=O)c3cnn4ccn(C)c34)C[C@H]2C1 67974410 GMVIFKZIGWUXKF-RYUDHWBXSA-N 302.382 -0.209 0 50 DBAA COCC[C@@]1(CO)CCCN(C(=O)c2cc(=O)[nH]c(O)n2)C1 91585707 IXOVBPJPFJFWIS-AWEZNQCLSA-N 311.338 -0.273 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NCc2cn3cccnc3n2)C1 91895600 INXIQHLYSRGCEH-NSHDSACASA-N 316.365 -0.457 0 50 DBAA O=C(Nc1cncc(F)c1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 96153497 RGFPKRNLVPQXMX-WDEREUQCSA-N 314.342 -0.177 0 50 DBAA C[C@H](N)[C@@H]1CCCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)C1 237472744 CXCFCTCYMFSXAX-TUAOUCFPSA-N 303.428 -0.004 0 50 DBAA COCC(=O)N1CC[C@@]2(O)CCN(Cc3ncc[nH]3)C[C@H]2C1 247824493 IZZVZTAYYFSBTA-WFASDCNBSA-N 308.382 -0.159 0 50 DBAA CCN1CCN(C(=O)NCCNC(C)=O)C[C@H]1c1ncc[nH]1 352568743 FKZBNCNJKAHJGA-LBPRGKRZSA-N 308.386 -0.066 0 50 DBAA Cc1nc2c(c(N3C[C@H](C(N)=O)[C@@H](C(N)=O)C3)n1)CCCC2 585118044 WCVBPTGHYQSPEK-QWRGUYRKSA-N 303.366 -0.313 0 50 DBAA O=C1C[C@H](Nc2cc(C(F)(F)F)nc3ncnn23)C(=O)N1 1615571180 GUHOWSOWFOWKKX-BYPYZUCNSA-N 300.200 -0.030 0 50 DBAA O=C(NCc1nc(O)cc(O)n1)c1cccn2c(O)nnc12 1875345418 ZZHPQYNSAOYNLW-UHFFFAOYSA-N 302.250 -0.434 0 50 DBAA O=C(NC[C@]1(C(=O)O)CCCO1)[C@@H]1CC(=O)N(c2cn[nH]c2)C1 2325849489 QULQXCFDHLGGRY-OTYXRUKQSA-N 322.321 -0.487 0 50 DBAA Cc1c(O)ccc2c(CN3C[C@H](O)[C@H](O)[C@H](O)C3)cc(=O)oc12 2325868761 JOJGVHNPJSZRJC-AGGWBTHJSA-N 321.329 -0.295 0 50 DBAA CNC(=O)c1nonc1Nc1nccc(N2CCC[C@H](O)C2)n1 2356155117 XPNOFUXEUIJYBU-QMMMGPOBSA-N 319.325 -0.076 0 50 DBAA CCc1cnc(N)nc1N1CCN(S(=O)(=O)N(C)C)CC1 95357762 CPRMBABQTYONNV-UHFFFAOYSA-N 314.415 -0.450 0 50 DBAA Cc1cc(C)nc(N2CCN(C(=O)[C@H]3C[C@@H](O)CN3)CC2)n1 97610183 MLJINBGGBQMQNZ-CHWSQXEVSA-N 305.382 -0.535 0 50 DBAA COCCn1cnnc1[C@@H](C)NC(=O)CN1CCN(C)C1=O 426465292 TZTNILIPKHAIIP-SNVBAGLBSA-N 310.358 -0.531 0 50 DBAA CCc1ncc(S(=O)(=O)N2CCN3C(=O)OC[C@H]3C2)[nH]1 823484414 DOIWWADQBXRZTP-MRVPVSSYSA-N 300.340 -0.203 0 50 DBAA Cc1cc(=O)cc(C(=O)N[C@H]2CCOC[C@@H]2OCC(=O)O)n1C 1565514326 JPGNAEPHXYABNE-AAEUAGOBSA-N 324.333 -0.318 0 50 DBAA COC(C)(C)C(=O)N1CCCN(C(=O)Cn2cnnn2)CC1 1772709255 IVYIPBSMEWMPEE-UHFFFAOYSA-N 310.358 -0.841 0 50 DBAA O=C(Cn1nccn1)N1CCN(c2ccncc2)C[C@H](O)C1 97674134 IMERUOMSUSKZMB-ZDUSSCGKSA-N 302.338 -0.617 0 50 DBAA Cn1c(O)nc(=O)c2nc(C[C@H](O)c3ccccn3)c(O)nc21 253536093 AJNXXKGPCFNVLU-VIFPVBQESA-N 315.289 -0.194 0 50 DBAA Cn1cc(CN2CCOCC3(CCOCC3)C2)c(=O)n(C)c1=O 329574684 JSASTNZKQUVHOA-UHFFFAOYSA-N 323.393 -0.287 0 50 DBAA CN1C(=O)CN(NC(=O)[C@@]2(O)CCc3ccccc3C2)C1=O 370270344 IRAVLSKZNIGDEA-OAHLLOKOSA-N 303.318 -0.168 0 50 DBAA COCCn1cc(CN2C[C@@H](O)[C@H](Oc3cnn(C)c3)C2)cn1 628376296 OGZIGLSNCZDHGZ-HUUCEWRRSA-N 321.381 -0.113 0 50 DBAA O[C@H](CNCc1nnc2n1CCCCC2)CN1CCOCC1 644515493 YZJOTENHJSTAHB-CYBMUJFWSA-N 309.414 -0.213 0 50 DBAA Cc1nc(CCNC(=O)C[C@@]2(C)CCS(=O)(=O)N2)n[nH]1 1362039788 MIRUJHVLPYPGHY-LLVKDONJSA-N 301.372 -0.756 0 50 DBAA Cn1cc(C(=O)N[C@H]2CCOC[C@@H]2OCC2CC2)c(O)nc1=O 1565527137 XZQXSZTXJUBJHC-RYUDHWBXSA-N 323.349 -0.200 0 50 DBAA CCc1ncc(S(=O)(=O)N2C[C@H]3COC[C@@H]2CN(C)C3)[nH]1 1704327835 HPICNCXZKOFYNQ-QWRGUYRKSA-N 314.411 -0.077 0 50 DBAA COCCc1noc(CN2CCO[C@@H](c3nnn(C)n3)C2)n1 2356158825 BDSBITQZAVTNFY-SECBINFHSA-N 309.330 -0.645 0 50 DBAA CS(=O)(=O)CC[C@H](NC(=O)Nc1cccc[n+]1[O-])C(=O)O 5353438 JZEIOUVKCUUBPH-QMMMGPOBSA-N 317.323 -0.671 0 50 DBAA C[C@H](NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C(=O)O 262415282 MDPJTABVVIKVQG-QMMMGPOBSA-N 304.368 -0.220 0 50 DBAA O=C(CCN1C[C@H](O)C[C@@H]1CO)NC(=O)NCc1ccccc1 274149905 IPBNGWVJAWPHQO-ZIAGYGMSSA-N 321.377 -0.170 0 50 DBAA CC(C)CN1C[C@H](C(=O)NCCc2nc(N)cc(O)n2)CC1=O 584884412 GNFBYYYQOKCCKX-SNVBAGLBSA-N 321.381 -0.072 0 50 DBAA Cc1cc(N2C[C@@H](O)[C@H](Oc3cnn(C)c3)C2)n2ncnc2n1 624422446 TXBSXCHEWVPVOG-VXGBXAGGSA-N 315.337 -0.205 0 50 DBAA O=C(CN1C[C@@H](O)[C@H](Cc2ccccn2)C1)N1CCOCC1 1704312247 HFQKIWMIQDEEJH-UKRRQHHQSA-N 305.378 -0.224 0 50 DBAA CN1CC(=O)N2C[C@@H](Nc3ncc(F)c(N(C)C)n3)C[C@H]2C1=O 1772700350 DAFHVUSQBHGNPI-WPRPVWTQSA-N 322.344 -0.465 0 50 DBAA N[C@H]1C[C@@H](C(=O)Nc2cnc(N3CCNCC3)nc2)[C@@H]2C[C@H]12 1857527251 VRHNHYIFXCWOQI-XQHKEYJVSA-N 302.382 -0.192 0 50 DBAA O=C(CCn1ccc(O)nc1=O)N1CCO[C@H]2C[C@H](CO)C[C@@H]21 1857720364 QNFFNYIRPDYTPI-WOPDTQHZSA-N 323.349 -0.663 0 50 DBAA O=C1NCC[C@H]1n1ccc(=NC(=O)N2[C@H]3CC[C@@H]2C[C@H](O)C3)[nH]1 2325828851 TUFSTLRRXUOULA-NOOOWODRSA-N 319.365 -0.114 0 50 DBAA Cn1ccc(=NC(=O)CN2C[C@H]3[C@@H](CO)[C@@H]4CC[C@@]3(C2)O4)[nH]1 2356135391 BUOVSLXWWXNMAY-YXMPFFBPSA-N 306.366 -0.748 0 50 DBAA Cn1c(=O)c2[nH]c(N3CCC(C(=O)O)CC3)nc2n(C)c1=O 1409320 LFJLOUHITZIKAP-UHFFFAOYSA-N 307.310 -0.739 0 50 DBAA NC(=O)[C@@]12[C@H]3[C@H]4[C@@H]5[C@H]([C@H]5[C@H]1n1c(=O)n(-c5ccccc5)c(=O)n14)[C@H]32 101045735 DPTXGBFLRIRMFQ-DOJRLRCHSA-N 322.324 -0.496 0 50 DBAA CN(CC(C)(C)N1CCOCC1)[C@H]1CS(=O)(=O)C[C@@H]1O 211371811 XQKDIFDQGTUULW-RYUDHWBXSA-N 306.428 -0.813 0 50 DBAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N(C)Cc1nc(C2CC2)no1 223024842 XQMSLXBQSTUCPA-UHFFFAOYSA-N 319.321 -0.167 0 50 DBAA COCc1nc(NCCc2nnn[nH]2)cc(C2CC(N)C2)n1 244773693 PEROWDRQKGFSTD-UHFFFAOYSA-N 304.358 -0.005 0 50 DBAA CCc1nnc(CNC(=O)C[C@@H]2C(=O)NCCN2CC)s1 299770037 OKMAAUBGXZEQTQ-SECBINFHSA-N 311.411 -0.073 0 50 DBAA CC1(C)C(=O)NC(=O)N1CC(=O)NC[C@H]1CN(C2CC2)CCO1 369474144 YEJWUJSRNHPCKP-NSHDSACASA-N 324.381 -0.704 0 50 DBAA COCCn1cc(S(=O)(=O)N2C[C@H](O)C3(CC3)C2)cn1 375983673 FGJXKJCGUXSHFS-NSHDSACASA-N 301.368 -0.325 0 50 DBAA COC(=O)[C@@]1(NC(=O)[C@@H]2CCCCS2(=O)=O)CCOC1 408192116 KDRWLSBIXXTQMN-JOYOIKCWSA-N 305.352 -0.598 0 50 DBAA CCS(=O)(=O)N[C@H](C)C(=O)N1CCNC(=O)[C@H]1CC(C)C 408523033 ODGWKCDCZGHKGV-GHMZBOCLSA-N 319.427 -0.313 0 50 DBAA CO[C@H]1CNC[C@@H]1NC(=O)c1cnc(N2CCOCC2)nc1 534588899 IPFAYWVEZKUYLQ-RYUDHWBXSA-N 307.354 -0.970 0 50 DBAA CC(C)CN1CCN(CC(=O)N2CCOCC2)C[C@@H]1CCO 1529120891 SERUBYSXBPWXOD-HNNXBMFYSA-N 313.442 -0.130 0 50 DBAA NC(=O)c1csc(S(=O)(=O)NC[C@H]2CCNC[C@@H]2O)c1 1565528383 SEXBIMSYHCXKTG-APPZFPTMSA-N 319.408 -0.904 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(CCn2ccnc2)C[C@H]1O 1857713531 OSMMLRYCWUMJBE-NWDGAFQWSA-N 302.400 -0.933 0 50 DBAA CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(Cc1nccn1C)C2 91756517 RYVBTJYBHCSUIH-QWHCGFSZSA-N 319.409 -0.069 0 50 DBAA NC(=O)COCC(=O)N[C@@H]1COCC[C@@H]1Oc1ccccc1 219284263 GNMPEUMHYHBHKH-OLZOCXBDSA-N 308.334 -0.159 0 50 DBAA CN(CC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1)S(C)(=O)=O 408058934 AJUPVWBAZIAYAE-JTQLQIEISA-N 324.424 -0.944 0 50 DBAA COCCS(=O)(=O)N[C@@H]1CCCC[C@@H]1NS(C)(=O)=O 408240207 BHFCMIFJSNNLKN-VHSXEESVSA-N 314.429 -0.587 0 50 DBAA CCN1CCN(C(=O)CN2CCCC[C@@H](O)C2=O)[C@H](C)C1=O 606444819 HCOLATLRMYYCHG-VXGBXAGGSA-N 311.382 -0.561 0 50 DBAA O[C@@H](CNCc1nnc2n1CCCCC2)CN1CCOCC1 644515494 YZJOTENHJSTAHB-ZDUSSCGKSA-N 309.414 -0.213 0 50 DBAA COCCC(=O)N1CCO[C@H](CN(CC(=O)O)C(C)=O)C1 681942840 FKVJMXDAUOXRLE-NSHDSACASA-N 302.327 -0.817 0 50 DBAA C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N1CC(F)C1 684475034 IEGNZFYNKMUHIS-ZDUSSCGKSA-N 313.329 -0.218 0 50 DBAA CN(C)S(=O)(=O)CCCN1C[C@H](O)[C@@H](N2CCCC2)C1 828896664 HEBSLPQTFHWAOG-STQMWFEESA-N 305.444 -0.591 0 50 DBAA Cn1cc(N2CC[C@@H](NC(=O)NCc3cnccn3)C2=O)cn1 1414557864 MPNVFSNBVIBIEQ-GFCCVEGCSA-N 315.337 -0.185 0 50 DBAA Cc1cc(C)c2nonc2c1S(=O)(=O)N1CCNC(=O)C1 1506405806 WYKJCWGALOYBPP-UHFFFAOYSA-N 310.335 -0.040 0 50 DBAA Cc1ccc(S(N)(=O)=O)cc1C(=O)N[C@H]1CCOC[C@@H]1O 1565506409 MIYGBWIRMBMXLP-RYUDHWBXSA-N 314.363 -0.478 0 50 DBAA CN1C(=O)NCC12CN(C(=O)c1ccnc(-n3cnnc3)c1)C2 1857677078 WOAZWIKNTWCQPE-UHFFFAOYSA-N 313.321 -0.488 0 50 DBAA NC(=O)c1cn2c(n1)CCN(C(=O)CCCn1cncn1)CC2 1875246103 YUOXMNNTURVIID-UHFFFAOYSA-N 317.353 -0.561 0 50 DBAA C=CC(=O)N1CC(C(=O)N2CCN(c3nc(C)no3)CC2)C1 1875387091 NRQJSLZBWWTEGB-UHFFFAOYSA-N 305.338 -0.329 0 50 DBAA CC(=O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C 45560 ZZTWXVKYKRBBRD-UHFFFAOYSA-N 315.127 -0.215 0 50 DBAA biogenic Cc1ccn(CC(=O)N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)O)n1 91625531 SYGZNIIOOQMGSO-LLVKDONJSA-N 320.349 -0.227 0 50 DBAA Cn1ccnc1CN1C[C@@H](F)C[C@H]1CNC(=O)c1nc[nH]n1 275577145 HEBOTIQVKRSQIO-UWVGGRQHSA-N 307.333 -0.119 0 50 DBAA Cc1onc(N)c1S(=O)(=O)NCCN1C[C@@H]2CC[C@H](C1)O2 333038307 DOYINQHRYNELDM-AOOOYVTPSA-N 316.383 -0.293 0 50 DBAA O=C1NCCN(C(=O)Cn2cnnc2O)[C@H]1c1cccs1 333095026 DKHHYCJBSHKUBI-JTQLQIEISA-N 307.335 -0.255 0 50 DBAA Cc1nnnn1-c1cccc(NC(=O)CCNS(C)(=O)=O)c1 518054048 DYSWZYWPJUIYRE-UHFFFAOYSA-N 324.366 -0.151 0 50 DBAA Cc1ccc(=O)n(CC(=O)N[C@H]2COC[C@@H]2N2CCCCC2)n1 534636756 TZCQUPTZXQDAKJ-KBPBESRZSA-N 320.393 -0.079 0 50 DBAA CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2nnn(C)c2C)cn1 818600593 NFKJUCNCOJYKBC-NWDGAFQWSA-N 320.353 -0.084 0 50 DBAA Cc1cc(S(=O)(=O)NCc2nncn2C)oc1C(=O)O 853231762 SRVGYVNPLGZXLQ-UHFFFAOYSA-N 300.296 -0.107 0 50 DBAA CN(C)C[C@@]12CNC[C@H]1CN(C(=O)c1cccc3nnnn13)C2 1772705754 MYSVDLLBRZXJHO-XHDPSFHLSA-N 315.381 -0.653 0 50 DBAA N[C@@H](CCc1ccccc1)C(=O)N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1875239989 CJTJVQFHYJEGER-VQJWOFKYSA-N 306.362 -0.410 0 50 DBAA N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 1589278 HTOOKGDPMXSJSY-STQMWFEESA-N 318.333 -0.203 0 50 DBAA endogenous,in-man CC(C)Oc1cc(NCCn2[nH]c(=O)ccc2=O)nc(N)n1 65372019 JMZDDBYEWKSCOM-UHFFFAOYSA-N 306.326 -0.192 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1cn2ccsc2n1 67955508 DQGNQLZXHZJRTO-WPRPVWTQSA-N 307.379 -0.388 0 50 DBAA COc1cccc2c1OCCCN(C(=O)[C@@H]1CNCC(=O)N1)C2 71712231 DJQWVPCIPIJTOX-LBPRGKRZSA-N 319.361 -0.106 0 50 DBAA Cn1ccn2ncc(CN3C(=O)NC4(CCNCC4)C3=O)c12 77516504 HLZGEWLWKNEQGS-UHFFFAOYSA-N 302.338 -0.153 0 50 DBAA Cc1nc2ncccn2c1C(=O)NCCS(=O)(=O)N(C)C 97713563 DBVIWTDDQVJSQJ-UHFFFAOYSA-N 311.367 -0.341 0 50 DBAA CCS(=O)(=O)N1CC[C@H]2[C@H](CCC(=O)N2CCCN)C1 215136712 NFNQFNUHZBFCFL-NEPJUHHUSA-N 303.428 -0.002 0 50 DBAA CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)N1CCN(C)CC1 219517751 RRMLKDQCVJGJSL-KGLIPLIRSA-N 314.430 -0.321 0 50 DBAA CCC1=NO[C@@H](C(=O)N2CCc3c(c(C(N)=O)nn3C)C2)C1 219708200 IULSXMPHYLSKEF-LLVKDONJSA-N 305.338 -0.041 0 50 DBAA Cc1cn(CC(=O)NCCc2nncn2C(C)C)c(=O)[nH]c1=O 221410518 SFIIJLMPKAXRSB-UHFFFAOYSA-N 320.353 -0.624 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N2C[C@H](O)C3(CC3)C2)co1 368739815 KJEVSVUOROREPH-VIFPVBQESA-N 300.336 -0.215 0 50 DBAA Cn1cccc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c1=O 408074607 QMXFLJFELXNKEM-JTQLQIEISA-N 313.379 -0.461 0 50 DBAA O=S(=O)(CCOc1ccc(F)cc1)N[C@H]1COC[C@@H]1O 670434415 OIXYKRHJPJGMEZ-RYUDHWBXSA-N 305.327 -0.116 0 50 DBAA Cc1ccoc1C(=O)N1CCN([C@@]2(C(N)=O)CCOC2)CC1 886077491 AMUFUESOMRFJJH-HNNXBMFYSA-N 307.350 -0.010 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCCN(C(=O)C2CCC2)CC1 939964777 HXWXTGUJUKFMDU-UHFFFAOYSA-N 322.365 -0.601 0 50 DBAA CC[C@@H](CS(=O)(=O)N1CC[C@H](NS(C)(=O)=O)C1)OC 1434552800 NBRUZPIPRGNRKK-UWVGGRQHSA-N 314.429 -0.635 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccc3cnnn3c2)N1C 1875402827 MNRNRGCHIHOPJZ-ABAIWWIYSA-N 319.365 -0.459 0 50 DBAA C[C@@]1(C(=O)O)CCN(C(=O)Cn2nc3ccccn3c2=O)C1 237647761 IOZFAWCWJKQVEM-CQSZACIVSA-N 304.306 -0.181 0 50 DBAA CS(=O)(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O 315152407 XPCYYGCQGQFJSJ-NSHDSACASA-N 312.347 -0.426 0 50 DBAA O=C1CC[C@@H](C(=O)NCCCOc2cccnc2)NC(=O)N1 426705712 OMIRRKKRYCVRNI-NSHDSACASA-N 306.322 -0.045 0 50 DBAA CN1CCO[C@H](CS(=O)(=O)N2C[C@H]3C[C@@H](O)CC[C@H]3C2)C1 632460141 UWCWZNJGSXFVQF-CRWXNKLISA-N 318.439 -0.260 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cnccc3C)C2)C1 685941670 GGXGNGLTBMYXBJ-NSHDSACASA-N 316.361 -0.191 0 50 DBAA CCCn1cc(S(=O)(=O)N2C[C@H](O)[C@@H](N(C)C)C2)cn1 823033338 SMQKUEJCDVLQSX-RYUDHWBXSA-N 302.400 -0.412 0 50 DBAA CN1CCN([C@@H]2CCN(c3cc(NCCO)ncn3)C2)CC1 1506407287 QEMLXUGNEYVDCN-CYBMUJFWSA-N 306.414 -0.293 0 50 DBAA CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)C23CC(C(=O)O)(C2)C3)O1 1598116250 ALSFBCNVPBAYQP-KYAJGSDZSA-N 310.350 -0.007 0 50 DBAA Cc1nn2ncccc2c1C(=O)N1C[C@H]2CNC[C@]2(CO)C1 1772706183 PBVIBTCTKGSHKF-IAQYHMDHSA-N 301.350 -0.308 0 50 DBAA CCS(=O)(=O)N1CCN(C[C@@H]2CCC(=O)N(C)C2)CC1 1775977123 HKGUNWKZRYTTHP-GFCCVEGCSA-N 303.428 -0.178 0 50 DBAA N=c1[nH]c(C(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)cs1 1857716150 YTJMMUQWSSKRCH-GUBZILKMSA-N 312.395 -0.490 0 50 DBAA C[C@H](C(=O)N1CCC(c2cnn(C)c2)CC1)S(N)(=O)=O 2325773418 WDNVLTCYCHGCDV-SECBINFHSA-N 300.384 -0.197 0 50 DBAA C[C@H](O)[C@H]1NC(=O)[C@H]2CN(Cc3ccccc3)CCN2C1=O 14747960 UFJSJCLCWRBUDH-IACUBPJLSA-N 303.362 -0.421 0 50 DBAA COCCC(=O)NCC[C@@H]1CN(c2cnn(C)c(=O)c2)CCO1 72121550 IOEVSNMEMVAHNN-CYBMUJFWSA-N 324.381 -0.472 0 50 DBAA NC(=O)c1cccnc1N1CCN(S(=O)(=O)C2CC2)CC1 173079407 UIFTVKSMHUGVLP-UHFFFAOYSA-N 310.379 -0.205 0 50 DBAA Cc1ccnn1CCC(=O)N[C@@H]1CCOC[C@H]1OCC(=O)O 220135918 PNTRSPGZJVFWRW-VXGBXAGGSA-N 311.338 -0.043 0 50 DBAA Nc1cc(N2CCN(Cc3ncc[nH]3)C[C@H](C(=O)O)C2)ncn1 225323683 GFEVHIYNTDWZMQ-JTQLQIEISA-N 317.353 -0.195 0 50 DBAA CC[C@@H](NC(=O)NOCC(C)(C)O)C(=O)N1CCOCC1 824421220 KGUNNQZAJSAWSU-SNVBAGLBSA-N 303.359 -0.375 0 50 DBAA Cc1nc(O)nc(O)c1CC(=O)N1CCN2C(=O)OC[C@@H]2C1 1362081418 KMVGWFQPHLSVPL-QMMMGPOBSA-N 308.294 -0.598 0 50 DBAA Cn1nnc([C@H]2CN(C(=O)CCn3ccccc3=O)CCO2)n1 2356167340 MUAXNRSKXVNKGG-LLVKDONJSA-N 318.337 -0.638 0 50 DBAA C[C@@H](NS(C)(=O)=O)C(=O)NCc1ccc(-n2cncn2)cc1 63093801 XOKCQKJMJWBAMB-SNVBAGLBSA-N 323.378 -0.179 0 50 DBAA O=C1NCCN2CCN(C(=O)c3scc4c3OCCO4)C[C@@H]12 65423192 NKQUMTYBJQHFDT-VIFPVBQESA-N 323.374 -0.225 0 50 DBAA CN1CCN(C(=O)c2cc(CN3CCC(O)CC3)on2)CC1=O 67975302 AXLOZIUWMUTONE-UHFFFAOYSA-N 322.365 -0.455 0 50 DBAA CCNC(=O)CN(CC)C(=O)CN(C)CC(=O)NC(C)C 170134798 JKCFCCBSRUZNDS-UHFFFAOYSA-N 300.403 -0.573 0 50 DBAA CO[C@H]1CN(C(=O)Cn2cc(S(N)(=O)=O)cn2)CC[C@@H]1C 275977822 MLJNNDJXUCCMNK-ONGXEEELSA-N 316.383 -0.586 0 50 DBAA CN1CCN(CC2(CNC(=O)c3cncc(=O)[nH]3)CC2)CC1 426477822 BECAVYXKWZCEKC-UHFFFAOYSA-N 305.382 -0.473 0 50 DBAA CCOC(=O)[C@]1(F)CN(c2nccn(C)c2=O)CC12COC2 585092376 TVUBIYCEEXEMNQ-CQSZACIVSA-N 311.313 -0.112 0 50 DBAA CNC(=O)C[C@]1(O)CCCN(Cc2cnc(N(C)C)n2C)C1 643757709 UEMNCHKPEYGSPR-OAHLLOKOSA-N 309.414 -0.051 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cnnc(C)c3)C2)C1 685942062 KRSWUMVEBYTJFS-LLVKDONJSA-N 317.349 -0.796 0 50 DBAA Cc1cc(C)n(CC(=O)N2CCN3C(=O)OC[C@H]3C2)c(=O)n1 827953192 ZIKNLZOMWHPRAK-LLVKDONJSA-N 306.322 -0.477 0 50 DBAA O=S(=O)(NCCCN1CCC[C@@H](CO)C1)c1cn[nH]c1 828711266 WVROXGSSPDBXIN-LLVKDONJSA-N 302.400 -0.218 0 50 DBAA CNS(=O)(=O)N1CCN(c2nc(OC)ncc2Cl)CC1 1775998522 DNCBNUHCDFWUSQ-UHFFFAOYSA-N 321.790 -0.275 0 50 DBAA O=C([C@H](O)Cc1ccccn1)N1CCN(C[C@H](O)C2CC2)CC1 1875321710 SAHREANFTABEAQ-CVEARBPZSA-N 319.405 -0.100 0 50 DBAA CC(=O)Nc1ccc(S(=O)(=O)N2CC(=O)NC(=O)C2)cc1 134960 NKVOKSUESQNYRJ-UHFFFAOYSA-N 311.319 -0.708 0 50 DBAA COCCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C 5356282 FEFJQBTZGHQUIO-ZETCQYMHSA-N 314.367 -0.457 0 50 DBAA CC(=O)O[C@@H]1[C@@H](OC(C)=O)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 5495606 MJOQJPYNENPSSS-FVCCEPFGSA-N 318.278 -0.299 0 50 DBAA biogenic CC(C)N(C)S(=O)(=O)N1C[C@H](CO)[C@H](CN(C)CCO)C1 91974125 JFAWHYYAMCRATF-CHWSQXEVSA-N 323.459 -0.964 0 50 DBAA CC[C@@H]1CN(C(=O)N[C@H]2[C@@H]3CNC[C@@H]32)C[C@H](C)S1(=O)=O 333774961 CQPRHRLSSCYEKV-RNWYCLNJSA-N 301.412 -0.189 0 50 DBAA COc1ccc(CN(C)C(=O)CN2CC[C@](O)(C(N)=O)C2)cc1 365077160 JOZLJFISKDNSQO-MRXNPFEDSA-N 321.377 -0.424 0 50 DBAA COc1cccc(OC[C@@H](O)CNC(=O)CN(C)C(N)=O)c1 426510885 SBDJVFAGTFMMIP-JTQLQIEISA-N 311.338 -0.438 0 50 DBAA CN1N=C(C(=O)N[C@H]2COC[C@H]2Oc2cnn(C)c2)CCC1=O 888094521 YNRQIBFPOFYPQK-NWDGAFQWSA-N 321.337 -0.709 0 50 DBAA COC(=O)c1cc(NC(=O)[C@@H]2CCS(=O)(=O)C2)nn1C 1438511713 UDNSXCIGXGWPAX-SSDOTTSWSA-N 301.324 -0.420 0 50 DBAA O=C1C[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C[C@H]2N1 1857678979 ORPWJHMWECZUJV-GXSJLCMTSA-N 324.358 -0.033 0 50 DBAA COc1ncc(C(=O)NCCN2CCCS2(=O)=O)s1 2325807868 ZYLADHXARDAMOO-UHFFFAOYSA-N 305.381 -0.083 0 50 DBAA O=C1N[C@@H](CO)C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12 14538363 AKNBHVBHNRONMM-NWDGAFQWSA-N 324.381 -0.968 0 50 DBAA CC1(CNC(=O)CN2CCN(c3ncccn3)CC2)COC1 221335142 PUZKGIOUTGHELR-UHFFFAOYSA-N 305.382 -0.249 0 50 DBAA CSCCN1CCN(C(=O)c2c[nH]nc2-n2cnnn2)CC1 299785788 RUWQCDXIKSOJBM-UHFFFAOYSA-N 322.398 -0.494 0 50 DBAA O=C(CCn1nc2ccccn2c1=O)NC[C@@H]1C[C@H](F)CN1 368378553 PANMWTLVVIYYTK-QWRGUYRKSA-N 307.329 -0.298 0 50 DBAA Cn1c(CN2C[C@H](CO)Oc3ccccc32)cc(=O)n(C)c1=O 370480794 NMWNCFPMLFNQDB-GFCCVEGCSA-N 317.345 -0.156 0 50 DBAA CCc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575420462 IVARDRBUIVSZIL-VXGBXAGGSA-N 319.404 -0.315 0 50 DBAA CC[C@@H]1[C@H](CO)CCN1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1OC 666098537 VFSHYHXGOLHGGE-IRCOFANPSA-N 320.411 -0.399 0 50 DBAA COc1cccc(S(=O)(=O)NC[C@H]2CN(C)C(=O)CO2)c1 824788011 UZZRUMOYIBEELI-NSHDSACASA-N 314.363 -0.169 0 50 DBAA CO[C@@H]1CCCCN(CC(=O)N2CCn3cnnc3C2)C1=O 888076591 XQXKOPCNDLADKB-LLVKDONJSA-N 307.354 -0.352 0 50 DBAA NS(=O)(=O)C[C@@H]1CCCN1C(=O)c1nc[nH]c2nccc1-2 1875267695 HBQHZQUMLNYIGL-QMMMGPOBSA-N 309.351 -0.197 0 50 DBAA CCNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)OC)nn2)CN1 67740997 DDAWOQPMJLPEEF-QWRGUYRKSA-N 310.358 -0.485 0 50 DBAA O=C(c1ccon1)N1CCN(CCN2CCOCC2)C[C@@H](O)C1 97635032 TXHUQOYMBDHTDS-CYBMUJFWSA-N 324.381 -0.875 0 50 DBAA CCSC(SCC)[C@H](OC)[C@H](O)[C@H](O)[C@@H](O)CO 216303214 YZLDLIZJEKWESJ-SGIHWFKDSA-N 300.442 -0.091 0 50 DBAA O=C(NCCCN1CCCC1=O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 239135373 LDUVVSZUEINDHN-WFFHOREQSA-N 308.334 -0.231 0 50 DBAA COC[C@H](O)CN1C[C@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 299753959 ADDVWYGOQPRSEG-NUEKZKHPSA-N 313.442 -0.132 0 50 DBAA C[C@H](Cn1cncn1)C(=O)N1CCc2c(O)nc(N)nc2C1 299765243 KSLHDQWLRXCZRQ-MRVPVSSYSA-N 303.326 -0.423 0 50 DBAA CS(=O)(=O)NCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 315152403 XPCYYGCQGQFJSJ-LLVKDONJSA-N 312.347 -0.426 0 50 DBAA O=C(NS(=O)(=O)C[C@H]1CCCO1)[C@H]1CC(=O)N(C2CC2)C1 408428431 UQJYKATXJNDBDR-GXSJLCMTSA-N 316.379 -0.378 0 50 DBAA CCC(=O)N1CCC(NS(=O)(=O)N2CCN(C)CC2)CC1 584893634 COPNLCVNRPJGCT-UHFFFAOYSA-N 318.443 -0.531 0 50 DBAA COc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2OC)ccn1 670462174 IZRPUNHIAKHZJZ-NXEZZACHSA-N 300.336 -0.368 0 50 DBAA CS(=O)(=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C(N)=O)cc1 1565505748 RRZHCKLQSINJKD-RYUDHWBXSA-N 314.363 -0.129 0 50 DBAA O=C(CN1CCOC1=O)N1C[C@@H](O)[C@H](Cc2ccncc2)C1 1704280438 HWYOXKFAMVEGRC-CHWSQXEVSA-N 305.334 -0.104 0 50 DBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)[C@H]1Cc2ccccc2CN1 1857667831 LMNQDJZMGRXPGV-KJWHEZOQSA-N 304.346 -0.656 0 50 DBAA O=C(c1nc2ncccn2n1)N1CCO[C@H]2C[C@H](CO)C[C@@H]21 1857710013 CZTQVNFFBKARHE-VWYCJHECSA-N 303.322 -0.264 0 50 DBAA O=C(N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1)c1ccc(CO)o1 1857739554 VLOVPIHSEUNLHK-WOPDTQHZSA-N 310.350 -0.274 0 50 DBAA NS(=O)(=O)N1CCC(NC(=O)NC2C[C@H]3C[C@@H]3C2)CC1 1875279070 NUOFYFFUWQHSDZ-RKDXNWHRSA-N 302.400 -0.248 0 50 DBAA CCC(C)(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 619962 XFGJLRJTNUISEV-UHFFFAOYSA-N 307.354 -0.262 0 50 DBAA CCOC(=O)Cn1nc(-c2nonc2N)nc1-c1nonc1N 2213136 LTONRIVPDBNWQO-UHFFFAOYSA-N 321.257 -0.894 0 50 DBAA O=c1[nH]cc(CCN[C@@H]2CCOC3(CCOCC3)C2)c(=O)[nH]1 82120726 CUBRTULOAINBLB-GFCCVEGCSA-N 309.366 -0.077 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2c[nH]c(=O)[nH]2)CN1C 95497124 AZRMZAUXZRDBAF-ONGXEEELSA-N 309.370 -0.626 0 50 DBAA CCOC(=O)c1[nH]cnc1C(=O)N(CCO)Cc1nccn1C 97635089 PBURAAWSOWQZOL-UHFFFAOYSA-N 321.337 -0.045 0 50 DBAA C[C@H](CO)N1CCCN(c2nc(N)c3cnn(C)c3n2)CC1 364606492 NSFXOHNWHXALDI-SNVBAGLBSA-N 305.386 -0.162 0 50 DBAA C[C@@H]1CN2CCN1C[C@H]2C(=O)N1CCc2c(O)nc(O)nc2C1 1875313153 XSGIPHHJMDVGRK-SKDRFNHKSA-N 319.365 -0.839 0 50 DBAA CCCc1nc(CN(CC)C(=O)CN2C(=O)CNC2=O)no1 55393223 PHVDMBXWBNVJPN-UHFFFAOYSA-N 309.326 -0.078 0 50 DBAA O=C(NCCc1nc2ccccc2c(=O)[nH]1)[C@@H]1CNCCO1 72158550 HMPVBXFAPCAIHW-LBPRGKRZSA-N 302.334 -0.430 0 50 DBAA CC(C)N(C)C(=O)Cn1ncc(N2CC[C@@H](CN)C2)cc1=O 72170266 FCWCYAQNDCFKBN-LBPRGKRZSA-N 307.398 -0.105 0 50 DBAA NCCN1C(=O)CC[C@H]2CN(C(=O)CCn3cncn3)CC[C@H]21 72474547 ZLLPYRCJAVEVGF-QWHCGFSZSA-N 320.397 -0.534 0 50 DBAA Cc1ncc(C(=O)N2CCN(CC3CC3)[C@@H](CCO)C2)c(=O)[nH]1 219682056 WJSUKQFFJRMWIZ-ZDUSSCGKSA-N 320.393 -0.003 0 50 DBAA Cc1cn(CC(=O)N[C@H](c2nccn2C)C2CC2)c(=O)[nH]c1=O 223425925 QEOINMLSWCRXHQ-LBPRGKRZSA-N 317.349 -0.154 0 50 DBAA NC(=O)[C@]1(N2CCN(C(=O)c3ccncc3F)CC2)CCOC1 886096995 VCYYBISANXRAMG-HNNXBMFYSA-N 322.340 -0.377 0 50 DBAA COc1cc2c(nn1)CCN(C(=O)[C@@H]1CN3CCCN1CC3)C2 952888074 LVSGKDATPRSCDZ-AWEZNQCLSA-N 317.393 -0.240 0 50 DBAA CC(C)Cc1cc(C(=O)NC[C@H]2CN(C)C(=O)CO2)nc(N)n1 1506429263 RWFRLOXEUKFPKR-NSHDSACASA-N 321.381 -0.156 0 50 DBAA CCn1ccc(CN2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 1529168024 VRLMZNJZNNDHEQ-AAEUAGOBSA-N 316.427 -0.413 0 50 DBAA O=C(CCc1nc(O)n[nH]1)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 2356141898 VBVMODRUFIIHKJ-MWLCHTKSSA-N 318.337 -0.705 0 50 DBAA O=C(O)CCn1cc(I)c(=O)[nH]c1=O 182951 MPDRMLZJDIQAOH-UHFFFAOYSA-N 310.047 -0.384 0 50 DBAA Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCO 4314095 VNWWCDZEFVFZLH-UHFFFAOYSA-N 305.338 -0.314 0 50 DBAA CNC(=O)c1noc(CNC(=O)CSc2nc(C)n[nH]2)n1 220706196 XJIMZSXGTPKKNE-UHFFFAOYSA-N 311.327 -0.736 0 50 DBAA CNS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C[C@H](C)O 242302163 YPYYNJOWMLWQCI-VIFPVBQESA-N 322.408 -0.404 0 50 DBAA O=C1CN(C(=O)NCCCN2C(=O)CCC2=O)CN1CC1CC1 278925284 IITRFSJEFIUTTH-UHFFFAOYSA-N 322.365 -0.253 0 50 DBAA CN1CCO[C@H](CN(CC2CC2)C(=O)CNS(C)(=O)=O)C1 328656749 ZQTDVCQZHOZBJC-LBPRGKRZSA-N 319.427 -0.895 0 50 DBAA C[C@H]1CN(CCO)CCN1S(=O)(=O)CCn1ccnc1 641542341 CPMGMTZLEDGIRU-LBPRGKRZSA-N 302.400 -0.789 0 50 DBAA COc1c[nH]c(C(=O)N[C@@H]2C[C@H]3CO[C@H](C)CN3C2)cc1=O 1857735726 IHUVHFSOWQXTNE-MXWKQRLJSA-N 307.350 -0.025 0 50 DBAA CC(C)C[C@@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ncnn1C 67654932 CYJURVDVYWSLGQ-MRVPVSSYSA-N 306.326 -0.291 0 50 DBAA CCc1noc(CN(CC)C(=O)CC[C@@H]2NC(=O)NC2=O)n1 91643771 LLXAWUDTDRQPIX-QMMMGPOBSA-N 309.326 -0.031 0 50 DBAA O=C(c1cc(=O)[nH]c(O)n1)N1CCC2(CC1)OCCC[C@H]2O 91793921 FPNAFBPAGHUSAM-SNVBAGLBSA-N 309.322 -0.378 0 50 DBAA Cc1nc(CN2CCN(C)[C@]3(CCNC(=O)CC3)C2)n(C)n1 107399309 NHAANTJNKLGHOP-OAHLLOKOSA-N 306.414 -0.090 0 50 DBAA O=S(=O)(CCN1CCCC1)N1CCOC[C@]12CCOC2 195481899 RTHJSISTWQRGCY-CYBMUJFWSA-N 304.412 -0.097 0 50 DBAA CN(CC(N)=O)S(=O)(=O)c1cc(C(=O)O)cc2c1CCC2 298873791 WYDKEKSXJROHQU-UHFFFAOYSA-N 312.347 -0.021 0 50 DBAA CN1CCN(C)[C@@H](CC(=O)NCCCc2nnc(N)s2)C1 299790455 BPLHVBJKISRUGB-JTQLQIEISA-N 312.443 -0.195 0 50 DBAA CNS(=O)(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1 407996539 LIOVWEAHNHYFAH-UHFFFAOYSA-N 316.383 -0.558 0 50 DBAA CS(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@H]3O 408432541 OEBRLJNCEOXOCA-HGCLJGPKSA-N 323.436 -0.548 0 50 DBAA O=C(O[C@@H]1CCOC1)N1CCO[C@H](CN2CCOCC2)C1 952877668 SXQDHSNQTJBEIB-CHWSQXEVSA-N 300.355 -0.055 0 50 DBAA CCS(=O)(=O)N1CCN(C(=O)[C@@H](C)Cn2cncn2)CC1 952968002 DLZPGDNKFMEYBH-NSHDSACASA-N 315.399 -0.592 0 50 DBAA CCNC(=O)CCC(=O)NC(C)(C(=O)OCC)C(=O)OCC 1615546015 DZMKHJOWQPYGFN-UHFFFAOYSA-N 316.354 -0.096 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccccn1 1704302363 ICJWSBYZGDIEJR-JQWIXIFHSA-N 313.379 -0.282 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CN(C)Cc1ccc(F)cc1 67846837 AIOYVJADLNSSJB-KGLIPLIRSA-N 322.384 -0.068 0 50 DBAA CN1CCC[C@]2(CCN(C(=O)CCN3CCNCC3)C2)C1=O 67954387 XEQCJGIIIKJHIK-MRXNPFEDSA-N 308.426 -0.247 0 50 DBAA Cc1nn2cc(CCNC[C@]3(O)CNCCOC3)nc2s1 77376984 YOMGGYCSOVGDEW-ZDUSSCGKSA-N 311.411 -0.418 0 50 DBAA Cc1nc(C(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)cs1 96139235 UBKFRLBOUOJIFI-SECBINFHSA-N 319.408 -0.158 0 50 DBAA CC(C)N(C)CC(=O)N1CCN(Cc2c[nH]cn2)C[C@H](O)C1 97272401 XFCIYTZMDUEQDR-AWEZNQCLSA-N 309.414 -0.245 0 50 DBAA O=C(CN1CCN(Cc2ccc(CO)o2)C[C@@H](O)C1)NC1CC1 97307884 NUYGRXSFDFDERQ-CYBMUJFWSA-N 323.393 -0.471 0 50 DBAA Cn1cc(S(=O)(=O)NCCN2CCNCC2)nc1Cl 237803002 KGUGZRXTTNRZNI-UHFFFAOYSA-N 307.807 -0.743 0 50 DBAA CCCn1nnnc1CN1CCC[C@@H]([C@]2(C)NC(=O)NC2=O)C1 257366368 VCTCQSDSKDKQNG-YGRLFVJLSA-N 321.385 -0.107 0 50 DBAA COCCN1CC[C@@H](NC(=O)c2c[nH]nc2[C@@H]2CCNC2)C1 662451446 BBWSRVJSUVAQFZ-VXGBXAGGSA-N 307.398 -0.063 0 50 DBAA CCn1cc(S(=O)(=O)N2CCN(C)[C@H](CCO)C2)c(C)n1 670442301 OAQWXXGVTODPLI-GFCCVEGCSA-N 316.427 -0.101 0 50 DBAA CNc1ccnc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 1529181824 WQCJDXHLAHTQEW-VHSXEESVSA-N 315.399 -0.793 0 50 DBAA CS(=O)(=O)Cc1ccc(N2C[C@H]3[C@@H](C2)C3(CO)CO)nc1 1772808260 KMAZTNDEUIVXSF-TXEJJXNPSA-N 312.391 -0.337 0 50 DBAA COc1ccc2nc(CNC(=O)c3nc(=O)n(C)[nH]3)[nH]c2c1 1875251616 DRCNXDWIVCRRKK-UHFFFAOYSA-N 302.294 -0.077 0 50 DBAA NCCc1nc(C(=O)NCc2cnn3c2CNCC3)cs1 1875269011 RTNADTRHZBCQDU-UHFFFAOYSA-N 306.395 -0.126 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1cnc(OC)nc1 67723414 LEKUIUCRIMMERP-NEPJUHHUSA-N 321.381 -0.105 0 50 DBAA Nc1n[nH]c(C(=O)N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)c1Cl 215529389 QSGKYBGSLVSHJL-SOSBWXJGSA-N 300.746 -0.151 0 50 DBAA OCCN=c1[nH]c([C@H]2CCOC2)cc(=NCCN2CCCC2)[nH]1 426615369 FSYJCOVCSUNBCN-ZDUSSCGKSA-N 321.425 -0.264 0 50 DBAA COC[C@@H](C)C(=O)N1CCO[C@H](CN(CC(=O)O)C(C)=O)C1 681943907 PSNNDONSMMEWRW-PWSUYJOCSA-N 316.354 -0.571 0 50 DBAA N=c1nn[nH]n1CC(=O)NCCc1noc(-c2ccccc2)n1 1506415652 ALCVNZWLEHNZKA-UHFFFAOYSA-N 314.309 -0.505 0 50 DBAA Cc1ccnc(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)n1 1616081513 ZCMSMGSDAGMLNP-MNOVXSKESA-N 300.384 -0.526 0 50 DBAA CN(CC(=O)N1CCc2c(cnn2C)[C@@H]1C(N)=O)C1CCC1 1857533099 GZKVTIJGVJALCT-CQSZACIVSA-N 305.382 -0.185 0 50 DBAA CN1CCN(c2nccc(N3CCC(O)CC3)n2)C[C@@H]1C(=O)O 67785048 XYLVMGLZBDGNBR-GFCCVEGCSA-N 321.381 -0.357 0 50 DBAA Cn1ccnc(N2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1=O 241170941 KCZLEAJZAGHMJR-NSHDSACASA-N 312.395 -0.215 0 50 DBAA O[C@H]1CN(CCn2cc(Cl)cn2)C[C@@H]1N1CCOCC1 244633598 GFSQHBARAGTCIV-STQMWFEESA-N 300.790 -0.086 0 50 DBAA CC[C@H](C(=O)N1C[C@H](N(C)CC(=O)O)[C@H](O)C1)N(CC)CC 328602573 CDRQPVYFEFGTKT-FRRDWIJNSA-N 315.414 -0.305 0 50 DBAA CN(Cc1ncc[nH]1)C(=O)C(F)(F)C(=O)N1CCOCC1 583651292 KHBCFRTVEQWDSE-UHFFFAOYSA-N 302.281 -0.138 0 50 DBAA CCN1CCN(CC(=O)N2CCC(O)(CN(C)C)CC2)CC1 584890418 XFTJBKQYJLFUDB-UHFFFAOYSA-N 312.458 -0.461 0 50 DBAA COCCn1nnc([C@@H]2CN(Cc3cncn3C)CCO2)n1 1857724492 YKEXZEAHJLKCEQ-LBPRGKRZSA-N 307.358 -0.374 0 50 DBAA CN1C[C@H](O)C[C@@]1(C)C(=O)N[C@H]1CCN(c2ccncn2)C1 1875405365 DXYULIVIPDMZTB-ZOWXZIJZSA-N 305.382 -0.373 0 50 DBAA COC(=O)c1cncc(C(=O)N[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1 2100554778 BOYAUGZEJDCMMS-IRCOFANPSA-N 308.290 -0.875 0 50 DBAA COC(=O)[C@@]12COC[C@@H]1CN(CC(=O)Nc1cn(C)nc1C)C2 2356163173 QXMNFNJIIUUDJU-NHYWBVRUSA-N 322.365 -0.212 0 50 DBAA CCCCN(CC(N)=O)S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 229690934 GBJIYVMGGAXLGE-QWRGUYRKSA-N 307.416 -0.072 0 50 DBAA O=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCCNCC3)ccc2[nH]1 238063081 VZUWGPAAILYNIG-UHFFFAOYSA-N 324.362 -0.800 0 50 DBAA CC(C)C[C@@H](NC(=O)CCNS(C)(=O)=O)c1ncnn1C 244774204 PPMYQNOCCYGLFG-SNVBAGLBSA-N 317.415 -0.042 0 50 DBAA COC[C@@H](C)C(=O)N1CCO[C@@H](CN(CC(=O)O)C(C)=O)C1 681943908 PSNNDONSMMEWRW-ZYHUDNBSSA-N 316.354 -0.571 0 50 DBAA CCn1nc(C)c(CNC(=O)N2CC[C@@H](N3CCNCC3)C2)n1 818656942 AWEMRNUKORREEI-CYBMUJFWSA-N 321.429 -0.204 0 50 DBAA Cn1ccc(C(=O)NC[C@@H]2CCN(C(=O)c3ncn(C)n3)C2)n1 982723076 JFHDQXJCEQQZMN-JTQLQIEISA-N 317.353 -0.559 0 50 DBAA CN1C(=O)CCO[C@H]2CN(C(=O)CCc3ccc(O)nn3)C[C@@H]21 1857739874 WTPIJRTXNDMINT-RYUDHWBXSA-N 320.349 -0.427 0 50 DBAA CN(C)C[C@H]1[C@@H]2CC[C@@]3(CN(C(=O)c4c[nH]c(=O)cn4)C[C@@H]13)O2 2356168581 JQMIMIRUKIGFGO-IZBNFRDHSA-N 318.377 -0.049 0 50 DBAA CCNS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1 2170973 AFIRSYHORAMENB-UHFFFAOYSA-N 322.408 -0.087 0 50 DBAA CC1=NN(CCCO)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C 5148034 PVAVLBLVOKGHCE-VIFPVBQESA-N 320.353 -0.427 0 50 DBAA CCc1n[nH]c(SCC(=O)N2C[C@@H](N)C[C@H]2C(=O)NC)n1 67934342 YXMKOCODFIMYMP-YUMQZZPRSA-N 312.399 -0.867 0 50 DBAA CN(CCCc1cnn(C)c1)C(=O)CC[C@@H]1NC(=O)NC1=O 92080977 FFAWRTRFTLFPKA-NSHDSACASA-N 307.354 -0.201 0 50 DBAA Cc1cc(N2CC[C@@](C)(O)[C@@H](O)C2)nc(N2CCOCC2)n1 96140764 LCURXXDTBKEUQP-SWLSCSKDSA-N 308.382 -0.056 0 50 DBAA C[C@@]1(O)CCN(C(=O)c2nc(N)nc3c2CCCC3)C[C@@H]1O 96165837 RHLQIWDJJGCPON-XHDPSFHLSA-N 306.366 -0.105 0 50 DBAA Cc1cc(C[C@@H]2COC[C@@H]2NC(=O)Cc2cnc[nH]c2=O)on1 96180260 OKTVJVAVJKKJSS-YPMHNXCESA-N 318.333 -0.017 0 50 DBAA O=C(N[C@H]1COC[C@@H]1N1CCCC1)c1nc2ncccn2n1 215136542 STTCRQGRBIVGEO-QWRGUYRKSA-N 302.338 -0.283 0 50 DBAA CC[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1ncnn1CC 219582432 HKBQPUABPYAZMC-JTQLQIEISA-N 320.353 -0.276 0 50 DBAA Cn1c(=O)ccn(CC(=O)N2CCC[C@H](CCC(=O)O)C2)c1=O 261653322 FPYNUNUMRRLPNS-LLVKDONJSA-N 323.349 -0.350 0 50 DBAA CC(C)C[C@@H]1C(=O)NCCN1C(=O)CCn1ncn(C)c1=O 294830701 HCCGEGLIKQRMFX-LLVKDONJSA-N 309.370 -0.655 0 50 DBAA Nc1ccc(C(=O)N2CCN(CCN3CCOCC3)CC2)cn1 299790127 APXXOFPYGXUNGL-UHFFFAOYSA-N 319.409 -0.246 0 50 DBAA CS(=O)(=O)N1CC[C@@H](Cn2ncn(-c3ccncc3)c2=O)C1 664027509 HPCHXJUMKVUVHX-LLVKDONJSA-N 323.378 -0.290 0 50 DBAA COC(=O)[C@@H](Cn1cncn1)NC(=O)c1cnc2n1CCCC2 1456401037 SJIYSIYUAOSFTP-SNVBAGLBSA-N 318.337 -0.218 0 50 DBAA CC1(C)O[C@@H]2[C@@H](n3cnc4c(O)ncnc43)O[C@@H](CO)[C@H]2O1 9209172 LIEKLUBCIPVWQD-CIPNSKCISA-N 308.294 -0.058 0 50 DBAA biogenic CN(Cc1noc(-c2ccccc2)n1)C(=O)[C@H]1CNCC(=O)N1 71751918 GNLRIDQVABHDND-LLVKDONJSA-N 315.333 -0.217 0 50 DBAA CN(CCCc1cnn(C)c1)C(=O)CC[C@H]1NC(=O)NC1=O 92080975 FFAWRTRFTLFPKA-LLVKDONJSA-N 307.354 -0.201 0 50 DBAA Cc1cn(CC(=O)N2CCC[C@@]3(CCOC3)C2)c(=O)[nH]c1=O 95372840 VYSBDFCJOBPFJK-OAHLLOKOSA-N 307.350 -0.126 0 50 DBAA O=C(CN1CCN(Cc2ccc(CO)o2)C[C@H](O)C1)NC1CC1 230218287 NUYGRXSFDFDERQ-ZDUSSCGKSA-N 323.393 -0.471 0 50 DBAA CS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCc2nccn2C1 240707733 HQERLUKPCWBMEB-WDEREUQCSA-N 312.395 -0.262 0 50 DBAA COc1ccc2cnn(CC(=O)N[C@H](C)CO)c(=O)c2c1OC 575443152 BANNEDOJGFLQHX-SECBINFHSA-N 321.333 -0.089 0 50 DBAA CCn1ccnc1C(=O)N1C[C@@H](O)[C@H](Oc2cnn(C)c2)C1 628261934 PSSAETHFQKBZCL-VXGBXAGGSA-N 305.338 -0.099 0 50 DBAA Cn1nc([C@@H]2C[C@@H](O)[C@@H](CNC(=O)C3(C)COC3)C2)n(C)c1=O 952849646 ZBNNIXIAYFSYQU-HBNTYKKESA-N 324.381 -0.874 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(c1ccnc(C(N)=O)c1)C2 952850337 KOVJFNDFGBZLDI-BMIGLBTASA-N 304.350 -0.231 0 50 DBAA COC(=O)c1cc(NC(=O)N2CCN3C(=O)NC[C@@H]3C2)nn1C 1434743065 VTXSTEMJIWBZQD-MRVPVSSYSA-N 322.325 -0.552 0 50 DBAA Cc1ncc(C)c(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)n1 1616069798 CIVISQGHSABCLY-NEPJUHHUSA-N 314.411 -0.218 0 50 DBAA Cc1cc(C(=O)N2CC[C@@H](O)[C@@]3(CCCNC3=O)C2)nn1C 2356155286 ANEHBGWSKSIIPY-IUODEOHRSA-N 306.366 -0.168 0 50 DBAA CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1 1248064 ORVJASHGTGNBIK-JTQLQIEISA-N 302.308 -0.631 0 50 DBAA CN1CCC[C@]2(CCN(C(=O)C(=O)N3CCOCC3)C2)C1=O 67885846 MRUFZGGFUGQXPC-OAHLLOKOSA-N 309.366 -0.684 0 50 DBAA CCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)Cn1cnnn1)C2 72172895 YCNDUFIFJZHRRO-RISCZKNCSA-N 322.369 -0.793 0 50 DBAA Nc1nnnn1CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccccn1 223259881 VOMSTCQYEXCOQV-NXEZZACHSA-N 319.325 -0.997 0 50 DBAA CN(CC(=O)O)[C@H]1CN(C(=O)c2cccc3c2OCO3)C[C@H]1O 328606145 QOUBGMZVRKMNSY-WDEREUQCSA-N 322.317 -0.383 0 50 DBAA CNC(=O)[C@@H]1Cc2ccccc2CN1CCCS(N)(=O)=O 365146883 YRELVSWRDGHYAA-ZDUSSCGKSA-N 311.407 -0.162 0 50 DBAA Cn1cc(CN2CCCN(C(=O)CN3CCOC3=O)CC2)cn1 874391346 DTJLCALVFIVMMN-UHFFFAOYSA-N 321.381 -0.093 0 50 DBAA O=S1(=O)CC[C@H](CCS(=O)(=O)NCCc2cnn[nH]2)C1 1857687969 NRGFDSVIBOKDBE-SECBINFHSA-N 322.412 -0.909 0 50 DBAA Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ccc12 2556629 FAGLTVBWEMHJRP-REBRKWNGSA-N 308.286 -0.081 0 50 DBAA in-vitro O=C1NCCN[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 54172783 GNOGTUNCAATVNN-AWEZNQCLSA-N 302.378 -0.187 0 50 DBAA CN(C[C@@H]1COCCO1)c1cc(N2CCOCC2)nc(N)n1 65434806 NZQIUPYBKQVDNE-LLVKDONJSA-N 309.370 -0.253 0 50 DBAA COCC[C@]1(CO)CCCN(C(=O)Cc2cnc[nH]c2=O)C1 91829151 ZXERFVYMXZOQQZ-OAHLLOKOSA-N 309.366 -0.050 0 50 DBAA CN(C)CCN1C[C@H](C(=O)NCCc2cnccn2)CC1=O 95388799 GRARNHQQVMRLCL-GFCCVEGCSA-N 305.382 -0.455 0 50 DBAA CNC(=O)C1(C(=O)N2CCN(c3ccnc(C)n3)CC2)CC1 185449717 ZYNZNUIMSJTWME-UHFFFAOYSA-N 303.366 -0.040 0 50 DBAA CCc1nc(C)c(CC(=O)N[C@H]2C[C@@H](C(=O)O)N(C)C2)c(=O)[nH]1 217425791 JZVBSMKWHGKMTK-ONGXEEELSA-N 322.365 -0.543 0 50 DBAA CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1ccc(=O)n(C)n1 218862873 DDXKDEOOAGRHOU-OLZOCXBDSA-N 324.381 -0.754 0 50 DBAA CN(Cc1cnccn1)C(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 299758695 OJFIWUPMZYELRK-GFCCVEGCSA-N 312.395 -0.446 0 50 DBAA Cc1cc(C)n2nc(C(=O)N[C@@H]3C[C@@H](C(=O)O)N(C)C3)nc2n1 299769320 MATKLFNEIQXAAI-ZJUUUORDSA-N 318.337 -0.372 0 50 DBAA NCCCOc1ccc(C(=O)N2CC3(CNC(=O)N3)C2)cc1 299786329 LAIDYLDGUAWKKH-UHFFFAOYSA-N 304.350 -0.078 0 50 DBAA COc1cccc2c1OC[C@@H](NC(=O)Cn1[nH]nnc1=N)C2 584902276 RKFJJHFNGLEEPG-VIFPVBQESA-N 304.310 -0.786 0 50 DBAA CCc1nccn1CCC(=O)NCc1nc(C(=O)NC)no1 952867568 PGKNUOJYLRWZLH-UHFFFAOYSA-N 306.326 -0.105 0 50 DBAA CC[C@]1(O)CCN(Cc2cc(O)n3nc(C)nc3n2)C[C@@H]1O 1073389321 LGFJBKJDZDDBJU-FZMZJTMJSA-N 307.354 -0.154 0 50 DBAA CC(C)NS(=O)(=O)CCNC(=O)N[C@@H]1C(=O)OCC1(C)C 1615572301 WSVZZEHFQCKNFE-SECBINFHSA-N 321.399 -0.435 0 50 DBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccc2nsnc2c1 1857670016 LBUHCNKAJBUBAM-DDHJBXDOSA-N 307.331 -0.052 0 50 DBAA Cn1nc(CNC(=O)[C@@H]2CCO[C@H]2CN)c2ccccc2c1=O 1875287637 SNZSKGHDWKKNQC-OCCSQVGLSA-N 316.361 -0.087 0 50 DBAA C[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)C(F)(F)c1cnnn1C 1875301603 PVKJYWBZJIYVOP-RQJHMYQMSA-N 308.310 -0.544 0 50 DBAA C[C@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C 158209 BTGVISSLGNVKTR-YFKPBYRVSA-N 317.143 -0.423 0 50 DBAA O=S1(=O)C[C@H](O)[C@@H](N2CCN(Cc3ccccc3)CC2)C1 19820013 SWEHKQMMDJFMJW-GJZGRUSLSA-N 310.419 -0.038 0 50 DBAA COCCOCC(=O)NC[C@H]1CCN(c2cnn(C)c(=O)c2)C1 77458525 WMBVJJRZLLTXJN-GFCCVEGCSA-N 324.381 -0.614 0 50 DBAA CC(=O)c1c(C)nn(CC(=O)NCc2c[nH]c(=O)[nH]c2=O)c1C 219165244 VIQHUKLRWDEFFV-UHFFFAOYSA-N 319.321 -0.604 0 50 DBAA Cc1cc(=O)[nH]c(S[C@H](C)C(=O)NCc2n[nH]c(N)n2)n1 219292488 IUDFTJVGEVMKGF-ZCFIWIBFSA-N 309.355 -0.424 0 50 DBAA Cc1cc2n(n1)CCN(C(=O)[C@@H]1CCCN1S(C)(=O)=O)C2 299782622 YLJBBVCUHVYVQR-LBPRGKRZSA-N 312.395 -0.042 0 50 DBAA CC(C)Cc1cc(C(=O)N2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)n[nH]1 328602898 DBHUNRDGAVXNCQ-CHWSQXEVSA-N 324.381 -0.190 0 50 DBAA Cn1cccc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)c1=O 408074608 QMXFLJFELXNKEM-SNVBAGLBSA-N 313.379 -0.461 0 50 DBAA Nc1nnc(SCC(=O)N2CCS(=O)(=O)CC2)s1 952980304 ZDUCCEILDKZLCX-UHFFFAOYSA-N 308.410 -0.531 0 50 DBAA O=C(CN1CC[C@@H]2OCc3cnnn3[C@@H]2C1)N1CCOCC1 1076081154 TVZFXAXHUAHHND-OLZOCXBDSA-N 307.354 -0.718 0 50 DBAA Cn1ncc2ncc(C(=O)N3CC[C@H](CS(N)(=O)=O)C3)cc21 2100543150 MYPZQZZIRKODLP-VIFPVBQESA-N 323.378 -0.281 0 50 DBAA Cc1ccn2c(C(=O)NC[C@H](O)c3cccc(O)n3)nnc2n1 2356135389 BUBLZAHKHJANOB-JTQLQIEISA-N 314.305 -0.003 0 50 DBAA CN1CCC[C@@]2(CCN(C(=O)c3cc(=O)[nH]c(O)n3)C2)C1=O 67850808 PALBJYPENZGTND-AWEZNQCLSA-N 306.322 -0.440 0 50 DBAA C[C@@H](NC(=O)CCNS(=O)(=O)c1cccnc1)c1nc[nH]n1 267268080 VBZRBGQMUJFNEF-SECBINFHSA-N 324.366 -0.255 0 50 DBAA NCc1ccc(CNS(=O)(=O)C[C@@H]2COCCO2)cc1 534649924 HNVZZIZBNJPFGV-ZDUSSCGKSA-N 300.380 -0.020 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N[C@H]2CNCCC2(F)F)co1 575045160 SCPQWFOEMVMBLL-QMMMGPOBSA-N 323.321 -0.085 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C3CC(F)(F)C3)C2)C1 685941327 CKRFBPUKYPRLTC-MRVPVSSYSA-N 315.320 -0.163 0 50 DBAA C[C@H](NC(=O)Cn1cnnn1)C(=O)N1CC=CC12CCCC2 827582511 NMIZDQZEGBHWIS-NSHDSACASA-N 304.354 -0.111 0 50 DBAA NC(=O)COc1cccc(CN2C[C@H]3[C@H](C2)C3(CO)CO)c1 1772809255 QTADXYKQGQFEJH-KBPBESRZSA-N 306.362 -0.417 0 50 DBAA Cn1c(CO)nnc1C1CCN(C[C@@H](O)C2CCNCC2)CC1 1857679732 RWNPQXLEGWRFML-CQSZACIVSA-N 323.441 -0.153 0 50 DBAA C=CC(=O)N1CC(C(=O)N2CCN3C(=O)N(CC)C(=O)[C@@H]3C2)C1 1875387259 YDWCQTMTHBNODP-NSHDSACASA-N 320.349 -0.874 0 50 DBAA N=c1ccc(C(=O)N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)c[nH]1 2356161602 BFOKPBHTFVRBQF-AAEUAGOBSA-N 307.350 -0.389 0 50 DBAA CN1CCC[C@]2(CCN(C(=O)c3cc(=O)[nH]c(O)n3)C2)C1=O 67850806 PALBJYPENZGTND-CQSZACIVSA-N 306.322 -0.440 0 50 DBAA COc1ccccc1N1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1=O 82108281 VUTCQCMPHUIFGG-NEPJUHHUSA-N 319.361 -0.407 0 50 DBAA COCCN1CCN(C(=O)c2cnc3c(c2)nnn3C)CC1 273362825 AXNJSNMPYKYODX-UHFFFAOYSA-N 304.354 -0.233 0 50 DBAA CC(=O)N1c2ccccc2C[C@H]1C(=O)NN1CC(=O)N(C)C1=O 371506280 QCAGUJASXGJKON-LBPRGKRZSA-N 316.317 -0.111 0 50 DBAA COCCCNC(=O)CN1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 375511154 YNBWRJOHIQMJOS-RKDXNWHRSA-N 311.304 -0.265 0 50 DBAA COCCn1cc(CNC(=O)CN2CCCC[C@H](O)C2=O)cn1 644465909 RHDUGHUURZPGAS-ZDUSSCGKSA-N 324.381 -0.481 0 50 DBAA O=C(C[C@@H]1NC(=O)NC1=O)N[C@H](Cc1ccccc1)C(=O)O 821396149 OGOHEVXKBBWHOX-VHSXEESVSA-N 305.290 -0.603 0 50 DBAA CN1CN(C(=O)[C@H]2CCC(=O)N(C)[C@@H]2c2nccn2C)CC1=O 886088791 MSCUDIWPWWUQNY-GWCFXTLKSA-N 319.365 -0.412 0 50 DBAA CCOC1(C(=O)N2CC(N3C[C@@H](C(=O)NC)CC3=O)C2)CCC1 888098664 SBSNCUTXXBBWOZ-NSHDSACASA-N 323.393 -0.249 0 50 DBAA C[C@H]1CN(C(=O)Cn2nc3cnccn3c2=O)CC(C)(C)O1 901532649 DFGLTYCQDXGWGR-JTQLQIEISA-N 305.338 -0.083 0 50 DBAA CCOC(=O)[C@@H]1CN(Cc2cccc3nonc23)C[C@@H](O)[C@H]1O 1875345055 UJZOHBAVEOECNH-QKCSRTOESA-N 321.333 -0.061 0 50 DBAA C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cccs3)CN2C1=O 14533780 SVCXVUQLDVDOSC-QCZKYFFMSA-N 309.391 -0.314 0 50 DBAA Cc1nc(N(C)C)ncc1C(=O)NCCc1n[nH]c(=O)n1C 95389487 JEAJRSWMOIMODC-UHFFFAOYSA-N 305.342 -0.755 0 50 DBAA Cc1n[nH]c(C)c1S(=O)(=O)NC[C@@H](CC(=O)O)C(=O)O 170306871 KZAPDOQZBNFNSR-SSDOTTSWSA-N 305.312 -0.520 0 50 DBAA O=C1CC[C@@H](NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)C(=O)N1 332729029 IKFCUWQZOQUUMR-MWLCHTKSSA-N 307.350 -0.301 0 50 DBAA CC(C)(C)c1ccc(C(=O)NCC(=O)NC[C@H](O)C(N)=O)cc1 408515017 HUKOQPFDLIOFHK-LBPRGKRZSA-N 321.377 -0.324 0 50 DBAA COCc1nc([C@H]2CCOC2)cc(=NCCc2nc(N)n[nH]2)[nH]1 426581066 YOMDJSFDVIRNEU-VIFPVBQESA-N 319.369 -0.096 0 50 DBAA CC(=O)NC1CN(C(=O)NC[C@@H](n2cncn2)C(F)(F)F)C1 633438287 UUSVFEYBUSDKRI-SECBINFHSA-N 320.275 -0.089 0 50 DBAA NC(=O)[C@@]1(N2CCN(Cc3ccncc3F)CC2)CCOC1 886094221 VNCVYEDJHHSUML-OAHLLOKOSA-N 308.357 -0.017 0 50 DBAA Cc1noc([C@@H]2COCCN2C2CN(S(C)(=O)=O)C2)n1 888099321 VSAQOQKEXBLOIB-JTQLQIEISA-N 302.356 -0.605 0 50 DBAA CN(C)CC(=O)N[C@H]1COCC[C@@H]1Oc1ccc(C(N)=O)cc1 1565514474 MLWNMPUJZHVRPH-KBPBESRZSA-N 321.377 0.000 0 50 DBAA CC(C)c1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N)c(O)n1 1875331441 HTLIQVLDDVWBAA-GXSJLCMTSA-N 313.379 -0.235 0 50 DBAA CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1cnccn1 82114671 CYGYYOHWWGCUQW-AAEUAGOBSA-N 305.382 -0.184 0 50 DBAA O=C(Cc1ccc(CO)cc1)N1CCN(CCO)C[C@H](O)C1 97570785 DXXGYVZESKSGEH-HNNXBMFYSA-N 308.378 -0.781 0 50 DBAA CC[C@@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1ncnn1CC 219582372 HKBQPUABPYAZMC-SNVBAGLBSA-N 320.353 -0.276 0 50 DBAA CN1CC[C@@H]2OCCN(C(=O)CCn3cnccc3=O)[C@H]2C1 329205294 XUKJHDDJJDXSAY-STQMWFEESA-N 306.366 -0.435 0 50 DBAA Cc1cccc(=O)n1C[C@@](C)(O)C(=O)NCc1cncn1C 356757183 ZIRFNVLXZCDSKK-OAHLLOKOSA-N 304.350 -0.042 0 50 DBAA CN(C)C/C=C/C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 361377893 LAZJPWYBXIKKKB-BWPKMQGJSA-N 310.442 -0.373 0 50 DBAA CCn1cc(S(=O)(=O)N2CCN(C)[C@@H](CCO)C2)c(C)n1 670442302 OAQWXXGVTODPLI-LBPRGKRZSA-N 316.427 -0.101 0 50 DBAA CN1CCN(C(=O)c2cccc3c2NC(=O)CC3)[C@@H](CO)C1=O 1875298086 NXIRHOBRRBTOJK-LBPRGKRZSA-N 317.345 -0.154 0 50 DBAA CCn1cc(C(=O)N2C[C@@H](C(=O)O)Cc3c2cnn3C)nn1 2325828503 IUTHKZIIELOWRU-QMMMGPOBSA-N 304.310 -0.065 0 50 DBAA CNS(=O)(=O)c1ccc(CCc2ncnn2CCO)cc1 92066026 ORXDMKWMHACTAE-UHFFFAOYSA-N 310.379 -0.036 0 50 DBAA CC(=O)N1CCN(C(=O)c2cn3cccnc3n2)C[C@H](O)C1 97529099 IRYGDTAQERICEY-LLVKDONJSA-N 303.322 -0.606 0 50 DBAA CNc1ccnc(N2CCN(Cc3ncc[nH]3)C[C@H](O)C2)n1 97619288 VPJUTQNRKJKVBR-NSHDSACASA-N 303.370 -0.076 0 50 DBAA O=C1NC(=O)[C@H](CC(=O)N2CCC(O)(c3cccnc3)CC2)N1 216319040 CAHJLSDOFMOWEY-NSHDSACASA-N 318.333 -0.510 0 50 DBAA CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)Cn1cc(C)c(=O)[nH]c1=O 222771503 LPTBOMPCUXTOJO-RYUDHWBXSA-N 324.381 -0.931 0 50 DBAA CNC(=O)[C@H](CO)NS(=O)(=O)c1cccc2nsnc12 241657624 PXVALEHCEKXOMN-ZETCQYMHSA-N 316.364 -0.924 0 50 DBAA CN(C[C@@H]1C[C@H](F)CN1CC(N)=O)C(=O)Cc1cccnc1 275848827 YGBXPCBCOZYYNC-STQMWFEESA-N 308.357 -0.020 0 50 DBAA CNC(=O)[C@@H]1CN(C(=O)[C@H](NC(=N)O)C(C)(C)C)CCO1 330461427 SDTDZCFSTLWXOY-IUCAKERBSA-N 300.359 -0.543 0 50 DBAA Cc1nc(S(=O)(=O)N2CCO[C@H]3CCN(C)C[C@H]32)cn1C 407987510 CWOGQPYLBXWXRA-NEPJUHHUSA-N 314.411 -0.178 0 50 DBAA COC(=O)CNC(=O)CNC(=O)c1ncoc1-c1ccon1 597597451 VJCRRZCBSGGBHW-UHFFFAOYSA-N 308.250 -0.651 0 50 DBAA CC(C)N1CCCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 952976343 ROCVWXXLTAAACG-GFCCVEGCSA-N 324.468 -0.081 0 50 DBAA O=C1N[C@H]2C[C@@H]1N(C(=O)c1ccc(N3CCOCC3)nc1)C2 1857678940 MVNYZHKNWATEHU-RYUDHWBXSA-N 302.334 -0.369 0 50 DBAA O=C(c1ccc(O)nc1)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1 1857696029 IUUKGUBDNJZYBJ-XHDPSFHLSA-N 305.334 -0.110 0 50 DBAA COc1ncnc(C(=O)N2CC[C@@H](c3nc(=O)o[nH]3)C2)c1F 2325821866 IGGDGZCOMBATRO-ZCFIWIBFSA-N 309.257 -0.070 0 50 DBAA Cn1c(C(=O)NCc2cnn3cccnc23)cc(=O)n(C)c1=O 95522061 RCDCSZQDPDDYNG-UHFFFAOYSA-N 314.305 -0.943 0 50 DBAA CO[C@H]1C[C@@H](C(N)=O)N(Cc2nnnn2-c2ccccc2)C1 284695600 QGDNVWMMLRMNFC-RYUDHWBXSA-N 302.338 -0.263 0 50 DBAA CC[C@H](C)[C@@H](NS(C)(=O)=O)C(=O)N1CC[C@@H](C(=O)O)C1 299743022 LPIGGZVOKFGJOX-IVZWLZJFSA-N 306.384 -0.117 0 50 DBAA CN(C)C(=O)NCC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1 299755453 CKHMMQPIIDHNHR-WDEREUQCSA-N 308.342 -0.779 0 50 DBAA C[C@@H](Oc1cccnc1)C(=O)N1C[C@H](N(C)CC(=O)O)[C@H](O)C1 328605632 OGZAOGHERANXPK-KGYLQXTDSA-N 323.349 -0.563 0 50 DBAA O=C(Cc1c(Cl)cccc1C(=O)N1CC(O)C1)N1CC(O)C1 635698963 RJRPUXZGWVQYSI-UHFFFAOYSA-N 324.764 -0.098 0 50 DBAA O=C(CN1CCCS(=O)(=O)C[C@@H]1C1CC1)N1CCNC1=O 933930405 XLIYPTRQYADRRZ-LLVKDONJSA-N 315.395 -0.563 0 50 DBAA COc1cccc2c1CC[C@@]2(N)C(=O)N1CCOC2(CNC2)C1 1615552586 FSJQXKABNKVQEP-KRWDZBQOSA-N 317.389 -0.004 0 50 DBAA O=C([C@@H]1CCc2ncnn2C1)N1CCN(c2cnccn2)CC1 1857715524 VRUSXLZPSQZLLJ-GFCCVEGCSA-N 313.365 -0.021 0 50 DBAA Cc1nc(CCNC(=O)c2nc(=O)n(C)[nH]2)nc2c1CCC2 1940195053 BFXBIJYZEBCUMG-UHFFFAOYSA-N 302.338 -0.332 0 50 DBAA CC1(C)NC(=O)N(CC(=O)NCc2cccc3ncnn23)C1=O 2356161529 YYDWLZVPVDJKII-UHFFFAOYSA-N 316.321 -0.324 0 50 DBAA Cn1c(CN2CCOCC2)nnc1C1CCN(C(=O)CN)CC1 77518550 IKENKHHXRDJGRF-UHFFFAOYSA-N 322.413 -0.688 0 50 DBAA CC(=O)N1CCN(C(=O)C2(Cn3cccn3)CC2)C[C@H](O)C1 97088554 YFKPIVRQEYIYEK-CYBMUJFWSA-N 306.366 -0.285 0 50 DBAA O=C(c1ccco1)N1CCN(c2cc(=O)[nH]cn2)C[C@@H](O)C1 97785288 XYFRAXNZIHOVSO-SNVBAGLBSA-N 304.306 -0.314 0 50 DBAA CC(=O)N[C@@H]1[C@H](Sc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1O 239046429 FRBANKZKTRTKBB-QMVSFRDZSA-N 313.375 -0.278 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccncc2)C[C@@H]1O 1704348001 RHPXGSYRZOBDHV-RYUDHWBXSA-N 313.379 -0.594 0 50 DBAA CN(C)C(=O)N1CCC(C(=O)N2C[C@@H]3CNC[C@@]3(CO)C2)CC1 1772704980 OBBOZKSNPWVNKJ-BBRMVZONSA-N 324.425 -0.580 0 50 DBAA Cc1nn2ncccc2c1C(=O)N1CC[C@@]2(CNC(=O)CO2)C1 1772818374 RETAHGIERDAATL-OAHLLOKOSA-N 315.333 -0.231 0 50 DBAA COC(=O)CCc1c(N2C[C@@H]3CC(=O)N[C@@H]3C2)nc(=N)[nH]c1C 1857676511 ILLZUPMVFYWKFN-GXSJLCMTSA-N 319.365 -0.372 0 50 DBAA CS(=O)(=O)c1ccc(N2C[C@@H](O)[C@H](CC(=O)O)C2)nc1 1857728857 PCMNYLQGWMTAFQ-PSASIEDQSA-N 300.336 -0.243 0 50 DBAA C[C@@H](O)[C@H](CO)n1cnc2c(N3CCC4(COC4)C3)ncnc21 2325815192 MZULLXFQMWCXSS-MNOVXSKESA-N 319.365 -0.033 0 50 DBAA CN(CCO)C[C@@H]1CN(C(=O)CCn2cccn2)C[C@@H]1CO 91441084 LEUZMTLWUKYZCQ-ZIAGYGMSSA-N 310.398 -0.736 0 50 DBAA Cn1c(C(=O)NCCNc2cccnc2)cc(=O)n(C)c1=O 95497480 QBGDEQPYVJFNPG-UHFFFAOYSA-N 303.322 -0.679 0 50 DBAA NC(=O)NC1(C(=O)N[C@H]2CCCN(CC(F)(F)F)C2=O)CC1 331917420 DYUPJIASKHFUTM-ZETCQYMHSA-N 322.287 -0.143 0 50 DBAA Cc1ncsc1C(=O)N1Cc2nnc(O)n2C[C@H]1C(=O)O 333625108 UXIJDOKZVYLZPR-LURJTMIESA-N 309.307 -0.142 0 50 DBAA O=C1NCCC[C@@H]1CNC(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1 659406481 RQVNMGDPWFAIOY-GPCCPHFNSA-N 311.338 -0.745 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccon1 1704339964 SCMSVGNLROXCAR-WCBMZHEXSA-N 303.340 -0.689 0 50 DBAA NC(=O)Cc1ccc(CNC(=O)NCCn2cncn2)cc1 1857528479 ORFRKXCVRFUEQI-UHFFFAOYSA-N 302.338 -0.195 0 50 DBAA CC(=O)NCCOc1nc(N(C)C)nc(N2CCOCC2)n1 2437247 OATUFXLROJAQTM-UHFFFAOYSA-N 310.358 -0.711 0 50 DBAA CC(=O)N[C@H]1[C@@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O 4530809 OIXDAEIOQFFRMF-JNWWKETESA-N 309.318 -0.317 0 50 DBAA in-vitro CN1CC(=O)N(CC(=O)N2CC[C@@]3(CCCN(C)C3=O)C2)C1=O 91680591 DWVSASWKJYXYRR-HNNXBMFYSA-N 322.365 -0.649 0 50 DBAA CCO[C@H]1O[C@@H]2[C@@H](n3cnc4c(N)ncnc43)O[C@@H](CO)[C@H]2O1 245255266 GSAINKDJWMWPIU-QYEXNLDWSA-N 323.309 -0.598 0 50 DBAA biogenic,in-vitro CN1CC[C@H]2OCCN(C(=O)c3cc(C(N)=O)cn3C)[C@H]2C1 408040692 JBUMOKXMURYKTM-QWHCGFSZSA-N 306.366 -0.331 0 50 DBAA O=C(c1cc(N2CCOCC2)no1)N1CCN2C(=O)OC[C@@H]2C1 1772806501 APUBZZMUYLYZTI-JTQLQIEISA-N 322.321 -0.212 0 50 DBAA CN1N=C(C(=O)N2C[C@H](C(=O)O)C3(CCOCC3)C2)CCC1=O 1857692287 XROHVEUEQZLOCD-SNVBAGLBSA-N 323.349 -0.066 0 50 DBAA Nc1ncnc2c1ncn2[C@H]1CCN(C[C@H]2COC(=O)N2)C1 2325826574 GCFMIUGOPWEJNL-IUCAKERBSA-N 303.326 -0.236 0 50 DBAA CN1C(=O)N(C)[C@@]2(C(=O)NCc3ccccc3)NC=NN=C12 378640 XTSHPVRUXWMHDH-AWEZNQCLSA-N 300.322 -0.059 0 50 DBAA Cc1ncc(C(=O)N2CCN(Cc3noc(C)n3)CC2)c(=O)[nH]1 91997751 OJSHGFOLNKARJN-UHFFFAOYSA-N 318.337 -0.272 0 50 DBAA CCc1nnc(CN(CC)C(=O)CN2C(=O)CCNC2=O)o1 95525808 WZEADXUFAOQXIM-UHFFFAOYSA-N 309.326 -0.078 0 50 DBAA CC(=O)c1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)s1 243893534 ARRVGOZRKZPALU-HTQZYQBOSA-N 303.361 -0.162 0 50 DBAA CS(=O)(=O)CC(=O)N[C@@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1 244874300 WYOUICNUKGDXIS-UHTWSYAYSA-N 312.391 -0.076 0 50 DBAA Cc1nnnn1CCC(=O)N[C@@H]1CCCN(c2ncccn2)C1 299799369 GCCNEVMAVWRPLI-GFCCVEGCSA-N 316.369 -0.053 0 50 DBAA C[C@@H](c1nnnn1C)N1CC(S(=O)(=O)NC2CCCC2)C1 364920537 ZLLSOGGMWNUHDJ-VIFPVBQESA-N 314.415 -0.183 0 50 DBAA Cc1cnn(CC(=O)N2CCCN(S(C)(=O)=O)CC2)c1 408036896 YAWVZFKCQVUDRS-UHFFFAOYSA-N 300.384 -0.315 0 50 DBAA CNC(=O)C[C@]1(O)CCCN(c2nc(OC)cc(OC)n2)C1 643721331 XOMMDGXSHMWFTF-CQSZACIVSA-N 310.354 -0.039 0 50 DBAA CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)CCn1nc(C)cc1C 855472187 WULWEYGRBDOOJA-RYUDHWBXSA-N 315.395 -0.182 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCn1cccn1)C2 952847984 CVEMFRRYVCSFGY-DOMZBBRYSA-N 306.366 -0.116 0 50 DBAA NC(=O)CNC(=O)[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1 1529153534 DYIOJLMXWINXOL-KGLIPLIRSA-N 318.333 -0.886 0 50 DBAA CCCNC(=O)CN1C[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 1615615601 PHSSJWVQDQUQJR-MNOVXSKESA-N 317.386 -0.298 0 50 DBAA CNC(=O)c1noc(CN2C[C@@H](O)[C@H](Cc3cc(C)[nH]n3)C2)n1 1704326323 UWZYVWBICWONMA-MWLCHTKSSA-N 320.353 -0.504 0 50 DBAA NC(=O)COc1cccc(CN2C[C@H]3[C@@H](C2)C3(CO)CO)c1 1772809256 QTADXYKQGQFEJH-OKILXGFUSA-N 306.362 -0.417 0 50 DBAA Cc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H](CO)C(=O)N3C2)cc1C 14746439 HIDHPRWUNHOGCI-ZNMIVQPWSA-N 317.389 -0.147 0 50 DBAA CCCc1nc(C(=O)N2CCN3C(=O)CNC(=O)[C@@H]3C2)cs1 65366240 MTIHFKHBASOKQC-JTQLQIEISA-N 322.390 -0.122 0 50 DBAA CCNC(=O)N1CCC(NC(=O)c2cn(CCN)nn2)CC1 77471860 DRVWMQVGBMBYCQ-UHFFFAOYSA-N 309.374 -0.840 0 50 DBAA O=c1[nH]nnn1-c1ccc(NS(=O)(=O)c2cn[nH]c2)cc1 195505723 CJEAYJWCCDBJBS-UHFFFAOYSA-N 307.295 -0.521 0 50 DBAA CCc1noc([C@@]23CCN(C)C[C@@H]2CN(c2nnnn2C)C3)n1 952890060 QVXSQFNCBIDUJH-QMTHXVAHSA-N 318.385 -0.135 0 50 DBAA COC(=O)[C@H](Cn1cncn1)NC(=O)c1cnc2n1CCCC2 1456401034 SJIYSIYUAOSFTP-JTQLQIEISA-N 318.337 -0.218 0 50 DBAA COC[C@H](OC)C(=O)N1CCc2[nH]cc(C(=O)OC)c(=O)c2C1 1775999187 OYFHWSGSBISJGS-LBPRGKRZSA-N 324.333 -0.292 0 50 DBAA N=c1nc(O)c2c([nH]1)CN(C(=O)[C@@H]1CCn3nccc3C1)CC2 1857737147 ZCZXHQHOOLSXRC-SECBINFHSA-N 314.349 -0.061 0 50 DBAA CN(C)C/C=C/C(=O)NC[C@H]1CCC[C@H]1NS(C)(=O)=O 1875375871 QQIJEUTVBUAKHN-ZOUVEMKTSA-N 303.428 -0.062 0 50 DBAA CNC(=O)[C@@H]1CN(C(=O)N[C@@H](CCOC)COC)CCO1 358380620 QQVZAAFWLRBRLT-QWRGUYRKSA-N 303.359 -0.806 0 50 DBAA COC[C@@H]1CN(CCNS(=O)(=O)c2cnn(C)c2)CCO1 365688741 UEIWLLZAYTYYEK-NSHDSACASA-N 318.399 -0.954 0 50 DBAA CCN1CCN(CC(=O)NC[C@H]2CCCN(CCO)C2)CC1 670449719 JIRIYUVLKMBYSL-OAHLLOKOSA-N 312.458 -0.556 0 50 DBAA Cc1nc(CN2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)no1 1704349152 QRLPGTHBPVRDID-UWVGGRQHSA-N 304.372 -0.938 0 50 DBAA CN1CCN(C(=O)c2ccc(-n3cnnc3)nc2)C[C@H](O)C1 97475130 XFOHIVOWKMFPDP-GFCCVEGCSA-N 302.338 -0.589 0 50 DBAA Cc1ncc(C(=O)N2CCN([C@]3(C(=O)O)CCOC3)CC2)[nH]1 888102655 DERGFBMSKONYMX-CQSZACIVSA-N 308.338 -0.280 0 50 DBAA NS(=O)(=O)c1ccc(F)c(C(=O)N[C@H]2CCOC[C@@H]2O)c1 1565515306 OKVCWMLAWPIEHJ-QWRGUYRKSA-N 318.326 -0.647 0 50 DBAA N[C@@H](CO)C(=O)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1 1857715434 RGDCQDVZVAVAEY-CBBWQLFWSA-N 305.378 -0.363 0 50 DBAA Cc1cc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](CCO)CN3C2)n(C)n1 1857731514 TXECJSPNGATUTK-AGIUHOORSA-N 308.382 -0.318 0 50 DBAA Cn1cnn(CC(=O)NCC2CC(O)(C(F)(F)F)C2)c1=O 2325803836 FLJCOPJDAFNFMA-UHFFFAOYSA-N 308.260 -0.599 0 50 DBAA NC(=O)c1ccc(NC(=O)CN2CCC(O)(CO)CC2)cc1 67756533 QLZKEAZNDBOJTH-UHFFFAOYSA-N 307.350 -0.457 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)N2CCc3nc(N)sc3C2)C1 91439836 UBMSLGQIERUGCE-VIFPVBQESA-N 323.422 -0.193 0 50 DBAA O=S(=O)(N1CCOCC1)N1CCC2(CC1)OCCC[C@@H]2O 91475087 HEMOROSRBABTQG-LBPRGKRZSA-N 320.411 -0.431 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NCc2nnc3n2CCCC3)C1 91707332 FEIJKWTVIAWXCU-NSHDSACASA-N 320.397 -0.572 0 50 DBAA Cn1c(C(=O)NC[C@@H](O)c2cccs2)cc(=O)n(C)c1=O 97546553 PSZHXJGFQILVKE-SECBINFHSA-N 309.347 -0.391 0 50 DBAA Nc1nnnn1CC(=O)N1CCCC[C@@H]1CCn1cccn1 216405826 GZPJJRZUCOOMQD-LLVKDONJSA-N 304.358 -0.077 0 50 DBAA CNC(=O)[C@@H](NC(=O)Cc1c[nH]c(=O)[nH]c1=O)c1ccccc1 218979954 ARNZYCKJDFHTKT-LBPRGKRZSA-N 316.317 -0.791 0 50 DBAA Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCC(=O)O 261877551 SJZRTZNNHPUUIE-UHFFFAOYSA-N 307.349 -0.239 0 50 DBAA CN(CC(=O)N1CCC[C@@H](C(=O)O)C1)C(=O)[C@@H]1COCCO1 262214589 QFEHYYHEFQNYPP-MNOVXSKESA-N 314.338 -0.817 0 50 DBAA CN1CCN(CCNS(=O)(=O)[C@H]2CCOC2)CC1(C)C 328607076 KXIOAWJAKYIQRO-LBPRGKRZSA-N 305.444 -0.279 0 50 DBAA COC(=O)CNC(=O)COC(=O)c1nnc(O)c2ccccc12 746225934 IDDUZJQQCULFPI-UHFFFAOYSA-N 319.273 -0.219 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)COC3CCCC3)C2)C1 823820327 XVXOTHRAFMHANG-NSHDSACASA-N 323.393 -0.249 0 50 DBAA CN(CC(=O)N1CCOCC1)C(=O)C1=C2CCN=C2NC=C1 912448510 SKHCEVXOGVTPJP-UHFFFAOYSA-N 304.350 -0.481 0 50 DBAA CC(=O)Nc1nc2c(ncn2COCCOC(C)=O)c(=O)[nH]1 1800215 VBHLKZHSCMQLTI-UHFFFAOYSA-N 309.282 -0.385 0 50 DBAA biogenic,in-vitro CCCC[C@H]1C(=O)N(C)CCN1C(=O)Cn1ccc(=O)[nH]c1=O 77391108 GFXSOCKIAORGAU-NSHDSACASA-N 322.365 -0.604 0 50 DBAA Cc1cn[nH]c1C1CCN(C(=O)CN2C(=O)CNC2=O)CC1 215940195 WQKUKMRXIJFHBV-UHFFFAOYSA-N 305.338 -0.024 0 50 DBAA Cc1ccn2c(=O)c(C(=O)N3CCOC[C@H]3C(=O)O)cnc2c1 262402424 AHBYPXYTISTZTE-NSHDSACASA-N 317.301 -0.071 0 50 DBAA NC(=O)N[C@@H](CO)C(=O)NCCc1c[nH]c2ccc(F)cc12 270795143 MPEQESSXWPDFOF-LBPRGKRZSA-N 308.313 -0.005 0 50 DBAA O=C(NC[C@@H]1CS(=O)(=O)CCO1)c1cn2ccnc2s1 333110766 SCLPCZNCIVGMKC-MRVPVSSYSA-N 315.376 -0.061 0 50 DBAA CS(=O)(=O)NC[C@H]1CCCCN1C(=O)N1CCOCC1 408068730 AJXJYACXRHHMIG-LLVKDONJSA-N 305.400 -0.158 0 50 DBAA CN1CC(=O)N2CCN(C(=O)CCc3cccn3C)C[C@H]2C1=O 426602459 KYTKDHBIHBFIRW-ZDUSSCGKSA-N 318.377 -0.531 0 50 DBAA CN(C)S(=O)(=O)CCN[C@@H]1CCC[C@@H]1N1CC[C@@H](O)C1 643960512 XXMAPKDATOFOJO-UPJWGTAASA-N 305.444 -0.545 0 50 DBAA CCCS(=O)(=O)NC[C@H](C)NC1CCS(=O)(=O)CC1 822993574 VIRIHMDNYUBCEV-JTQLQIEISA-N 312.457 -0.129 0 50 DBAA C[C@@H](CNC(=O)c1cc(=O)n(C)c(=O)n1C)Oc1cccnc1 952861039 XCUIINASXWVABK-JTQLQIEISA-N 318.333 -0.324 0 50 DBAA COc1cc(CN2CCNC(=O)[C@H]2CC(N)=O)cc(OC)c1 72142988 XHTHWYNNACVBGB-CYBMUJFWSA-N 307.350 -0.120 0 50 DBAA C[C@@H](NC(=O)N1CCN(Cc2nccn2C)CC1)C(=O)N(C)C 358299127 JSOVPDWCFKTFGG-GFCCVEGCSA-N 322.413 -0.276 0 50 DBAA NC(=O)[C@H]1CCCN(CCNS(=O)(=O)N2CCCCC2)C1 1506406428 IMQDIADWFBDPAG-LBPRGKRZSA-N 318.443 -0.496 0 50 DBAA CN=c1nc(N2C[C@H](OC)[C@H](NCc3cncnc3)C2)cc[nH]1 1875397644 IOMUNVORYKRJTF-OLZOCXBDSA-N 315.381 -0.276 0 50 DBAA O=S1(=O)CC=C(S(=O)(=O)N2CCC[C@]3(CCNC3)C2)C1 67643679 RQJSBKYTRWVRIL-GFCCVEGCSA-N 320.436 -0.296 0 50 DBAA CCNc1ncc(C(=O)NCCN(C)S(C)(=O)=O)cn1 91951506 LSDDLIFWQQYWBP-UHFFFAOYSA-N 301.372 -0.470 0 50 DBAA Cn1ccnc(NC[C@@H]2CN(Cc3ccncc3)CCO2)c1=O 434636584 JFFLUCKMYAMCPO-CQSZACIVSA-N 315.377 0.488 0 50 DBAA CC[C@H](NC(=O)NOCC(C)(C)O)C(=O)N1CCOCC1 824421219 KGUNNQZAJSAWSU-JTQLQIEISA-N 303.359 -0.375 0 50 DBAA C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccccc3F)CN2C1=O 14751838 MKXLLMODRVKRDR-OJDJGZDQSA-N 321.352 -0.236 0 50 DBAA CN(C)CCN1CN=C(NS(=O)(=O)c2ccccc2)NC1 30874766 PTCDGMDYHHQOAM-UHFFFAOYSA-N 311.411 -0.297 0 50 DBAA NCCn1cc(C(=O)NCc2nnc3n2CCCCC3)nn1 77487842 YQNBAGZLKQRSKG-UHFFFAOYSA-N 304.358 -0.515 0 50 DBAA CN1C[C@@H]2CNC[C@]2(C(=O)NCCSc2nccn2C)C1 210397376 KFVGBCFFFSWIIM-FZMZJTMJSA-N 309.439 -0.220 0 50 DBAA COCc1nc(CNC(=O)Cc2c(C)nc(C)[nH]c2=O)no1 220735681 UJRRRAUEIGHPRQ-UHFFFAOYSA-N 307.310 -0.225 0 50 DBAA CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H]2Cc3ccccc3CN2)C1 237394330 VEZWHMNLSYDVBP-ZIAGYGMSSA-N 323.418 -0.149 0 50 DBAA OC[C@@H]1O[C@H](SCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O 242750351 ZNAMMSOYKPMPGC-QSLWVIQJSA-N 300.376 -0.238 0 50 DBAA COC(=O)c1cn([C@@H]2CCS(=O)(=O)C2)cc2c(=O)[nH]nc1-2 253397896 BRGUHRRRCFKPHR-SSDOTTSWSA-N 311.319 -0.178 0 50 DBAA C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCC(=O)O)C1=O 269125026 JCEFMYMDXZEASJ-AWEZNQCLSA-N 323.280 -0.207 0 50 DBAA C[C@@H]1CN(c2nc3c(c(O)nc(=O)n3C)n2C)[C@H](C)CN1C 408435865 QUQHCZPXFDCMFU-RKDXNWHRSA-N 306.370 -0.099 0 50 DBAA COC(=O)CCNC(=O)Cn1[nH]c(Cc2ccccc2)nc1=O 1616036246 RJJFRYBQLHFYRB-UHFFFAOYSA-N 318.333 -0.159 0 50 DBAA O=C(CN1CCc2[nH]nc(C(=O)O)c2C1)NC[C@H]1CCCO1 1857675584 AGVSEZMJNUSXEH-SECBINFHSA-N 308.338 -0.239 0 50 DBAA Cn1c(=O)c2c(ncn2CC(=O)NCc2ccco2)n(C)c1=O 117196 KLZMKMQIDCFNTJ-UHFFFAOYSA-N 317.305 -0.657 0 50 DBAA biogenic CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCO[C@@H](C(=O)O)C1 221693430 CAMZCGLLGVHZHS-VHSXEESVSA-N 320.367 -0.888 0 50 DBAA OC[C@H](O)[C@@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@H]1O 252444101 OJYGBLRPYBAHRT-KLJZZCKASA-N 309.529 -0.463 0 50 DBAA endogenous,in-man O=C(O)[C@H]1CN(C(=O)CN2CCCS2(=O)=O)C[C@@H]1C1CC1 262057621 IWDIHFKIOPUWDW-MNOVXSKESA-N 316.379 -0.409 0 50 DBAA O=C([C@@H](c1ccccc1)N1CCS(=O)(=O)CC1)N1CC(O)C1 363789591 NYVMUVWSSHRNGN-CQSZACIVSA-N 324.402 -0.339 0 50 DBAA CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)[C@H]2CN3CCCN2CC3)O1 372981795 XYZXVTZBJGYNMJ-MCIONIFRSA-N 324.425 -0.872 0 50 DBAA Cc1cc(N2CCN(C(=O)N[C@@H]3CCOC3)CC2)nc(N)n1 426615566 PYIHBTSTVGVCBL-LLVKDONJSA-N 306.370 -0.012 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1S(=O)(=O)c1cnn(C)c1 643705273 NCOHKZFEFAIXCV-LBPRGKRZSA-N 316.383 -0.664 0 50 DBAA NC(=O)[C@@]1(N2CCN(C(=O)c3ccncc3F)CC2)CCOC1 886096998 VCYYBISANXRAMG-OAHLLOKOSA-N 322.340 -0.377 0 50 DBAA O=C(NS(=O)(=O)c1ccsc1)[C@]12CNC[C@H]1COC2 901033120 YZIIDYNHNNRCKN-KWQFWETISA-N 302.377 -0.211 0 50 DBAA NC(=O)[C@]12CCOC[C@H]1CN(C(=O)C1(F)CCOCC1)C2 952850313 KLCOHLTTZORIHB-MFKMUULPSA-N 300.330 -0.145 0 50 DBAA CCn1nc(C)c(CNC(=O)[C@H]2CC(=O)N(C3CN(C)C3)C2)n1 952887863 KPQNOXXRULWUHQ-NSHDSACASA-N 320.397 -0.615 0 50 DBAA C[C@]1(O)CCOC2(CCN(CC(=O)N3CCNCC3)CC2)C1 1704315731 USIMIMFLQOYXCU-HNNXBMFYSA-N 311.426 -0.186 0 50 DBAA Cc1cc(C)n(CCNC(=O)[C@H]2CC[C@@H](O)[C@H](N)C2)c(=O)n1 1857721895 LBNVSUBBVITEKG-YNEHKIRRSA-N 308.382 -0.535 0 50 DBAA CCCCN(CCO)C(=O)c1cc(S(N)(=O)=O)ccn1 1875339757 WZTNZOSPSYAVPX-UHFFFAOYSA-N 301.368 -0.036 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CCc3nc(O)n[nH]3)C[C@@H]2O)n[nH]1 2100556893 UTFNKBJFSOLPND-KOLCDFICSA-N 320.353 -0.464 0 50 DBAA CN(C)S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1 13679176 JPEBBAMVLRSRIH-UHFFFAOYSA-N 305.400 -0.636 0 50 DBAA O=C(C[C@@H]1C(=O)NCCN1CCCc1ccccc1)NCCO 72147210 XHQLLFUOCYFYOH-OAHLLOKOSA-N 319.405 -0.082 0 50 DBAA CN1CCN(C(=O)c2ccc(CO)o2)[C@H]2CS(=O)(=O)C[C@H]21 72409593 ZWNLCFNQIDYGPX-MNOVXSKESA-N 314.363 -0.675 0 50 DBAA O=C(CCc1cc2n(n1)CCCN(CCO)C2)N1CCOCC1 82145578 IRKPBTGJKYMQHT-UHFFFAOYSA-N 322.409 -0.128 0 50 DBAA O=C1[C@H]2CCCN2C(=O)N1CN1CCN(c2ncccn2)CC1 206065051 SPWSOVSCRHDABQ-GFCCVEGCSA-N 316.365 -0.017 0 50 DBAA CCCn1nnnc1CN1CCC[C@H]1c1nc(C(N)=O)no1 328626887 FOWZDQBQTACSCQ-QMMMGPOBSA-N 306.330 -0.098 0 50 DBAA C[C@@H](CO)N1CCCN(c2nc(N)c3cnn(C)c3n2)CC1 364606487 NSFXOHNWHXALDI-JTQLQIEISA-N 305.386 -0.162 0 50 DBAA CN(C)C[C@H]1COCCN(C(=O)CN2CCCN(C)CC2)C1 584890937 WIMKBMMHGZGOBK-OAHLLOKOSA-N 312.458 -0.340 0 50 DBAA Cc1nn(C)c(C)c1S(=O)(=O)N[C@H]1CS(=O)(=O)C1(C)C 606445173 OBKZSUDRJQXBOZ-VIFPVBQESA-N 321.424 -0.109 0 50 DBAA CO[C@H]1CCN([C@H]2CCC[C@H]2NC(=O)CN2CC(=O)NC2=O)C1 886078206 QBQNTIKTHJZQLG-TUAOUCFPSA-N 324.381 -0.704 0 50 DBAA Cc1nccc(CN2C[C@H]3[C@@H](N(C)C)CS(=O)(=O)[C@H]3C2)n1 1857733468 LQMXPLDLONKSPW-IHRRRGAJSA-N 310.423 -0.056 0 50 DBAA C/C=C/Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C 12343365 YOZCVGNKCHWWJJ-ONEGZZNKSA-N 304.354 -0.591 0 50 DBAA O=C(c1cc2n(n1)CCNC2)N1C[C@H](O)[C@@H](N2CCCCC2)C1 65374658 MBDKBGAFSGVFIE-GJZGRUSLSA-N 319.409 -0.343 0 50 DBAA CSc1ncccc1C(=O)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1 67817506 XKTCVZCYMLJPHG-WPRPVWTQSA-N 320.374 -0.367 0 50 DBAA Cc1n[nH]c(C)c1CCN(C)C(=O)CCNS(C)(=O)=O 219076849 GOXYTZOJCCMDMF-UHFFFAOYSA-N 302.400 -0.033 0 50 DBAA Cc1cc(C)nc(CCNC(=O)[C@@H](C)NS(C)(=O)=O)n1 244874328 WZMTVDSYNPCIRF-SNVBAGLBSA-N 300.384 -0.310 0 50 DBAA CCO[C@@H](C)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C 298380284 BSZZZMKRDVDEOY-QMMMGPOBSA-N 306.322 -0.004 0 50 DBAA NS(=O)(=O)[C@@H]1CCN(C[C@H](O)COc2ccccc2)C1 336825860 BZPSFCXZAUHYAD-WCQYABFASA-N 300.380 -0.211 0 50 DBAA O=C1CN(C(=O)CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)CCN1 337285793 KGJXVIMSUDXDKG-MGPQQGTHSA-N 309.410 -0.040 0 50 DBAA COC(=O)[C@@H](NC(=O)CN(C)C(=O)C1CC1)c1ccnn1C 592892980 WWTIVSSONYOUOS-LBPRGKRZSA-N 308.338 -0.381 0 50 DBAA O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 4282222 KUYNOZVWCFXSNE-BYNIDDHOSA-N 309.274 -0.561 0 50 DBAA endogenous,in-man Cn1cc(-c2ccnc(N3CCN(CCC(N)=O)CC3)n2)cn1 23214980 XNSGWTGBBGWXJF-UHFFFAOYSA-N 315.381 -0.126 0 50 DBAA O=C(O)CN1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1 45949113 TWEUOLRBSDCQLQ-UHFFFAOYSA-N 316.317 -0.235 0 50 DBAA O=C(Cn1cnnn1)N1CCN(C(=O)c2cncc(F)c2)CC1 332288780 MSFGYEIOJVLWGV-UHFFFAOYSA-N 319.300 -0.808 0 50 DBAA Cc1ccc(CN2CC(N3C[C@@H](C(=O)N(C)C)CC3=O)C2)nn1 685940822 JDPYDSGBORFMAA-LBPRGKRZSA-N 317.393 -0.094 0 50 DBAA O=C1NCCN2CCN(C(=O)/C=C/c3cc(CO)cs3)C[C@@H]12 1506421995 MOUNULSJXMRCBV-AORQRIRUSA-N 321.402 -0.104 0 50 DBAA C[C@@H]1CN(C(=O)NCc2cncnc2)C[C@H]1CS(N)(=O)=O 1875321878 ZPFWIJIQJGJXJO-KOLCDFICSA-N 313.383 -0.457 0 50 DBAA COc1ccc(S(=O)(=O)N(CC(=O)O)CC(=O)O)cc1 91167 PWOHLNQUNYXWPV-UHFFFAOYSA-N 303.292 -0.145 0 50 DBAA Cc1nc2ncccn2c1C(=O)N1CCNC[C@@H](C(=O)O)C1 97575149 AKVMFKJQKGKXDN-SNVBAGLBSA-N 303.322 -0.216 0 50 DBAA COc1nc(C)cc(C)c1CNC(=O)CN1CCNC(=O)C1 220490776 VUQPQGDQTLRGIM-UHFFFAOYSA-N 306.366 -0.245 0 50 DBAA CCOc1ccncc1S(=O)(=O)N[C@H]1CC(=O)N(C)C1=O 296003918 MGWZSRLSLAIYBC-QMMMGPOBSA-N 313.335 -0.484 0 50 DBAA Cc1cc(NC(=O)CN2CCC[C@@H]2c2nc(C(N)=O)no2)no1 328643055 RGVOSDHGDSSEBD-MRVPVSSYSA-N 320.309 0.241 0 50 DBAA Cn1cncc1C(=O)NCC1CCN(S(C)(=O)=O)CC1 348263939 ZFWBLEUZDNMURG-UHFFFAOYSA-N 300.384 -0.179 0 50 DBAA CCn1nccc1CN(CCO)C(=O)[C@H](C)N1CCOCC1 357406687 GEKMIWSHLKGQGJ-ZDUSSCGKSA-N 310.398 -0.055 0 50 DBAA CCN1CCO[C@H](CN2CCN(C(=O)c3cnccn3)CC2)C1 368686197 VJGXPEONWBJJEC-AWEZNQCLSA-N 319.409 -0.045 0 50 DBAA CCc1noc(CCNC(=O)[C@H]2CCCN(CC(N)=O)C2)n1 952970782 BBHNIPNCGCGOKW-JTQLQIEISA-N 309.370 -0.512 0 50 DBAA N[C@H]1CN(S(=O)(=O)c2ccc(OC(F)F)cc2)C[C@@H]1O 1565513240 MSJDQUXGHFTJIM-UWVGGRQHSA-N 308.306 -0.020 0 50 DBAA COCCOCCOCCCNC(=O)[C@H]1CN(C)CCO1 170597540 RSUZTVASUINATE-CYBMUJFWSA-N 304.387 -0.497 0 50 DBAA CC(=O)NC[C@@H]1CN(C(=O)[C@H](N)Cc2ccccc2)CCO1 178136587 QIGCLRPMKBZYAA-HUUCEWRRSA-N 305.378 -0.080 0 50 DBAA Cn1cc(S(=O)(=O)N(CCO)C2CCC2)cc1C(N)=O 221083115 JTXMLGDGUHHARZ-UHFFFAOYSA-N 301.368 -0.341 0 50 DBAA CN1C[C@H](NC(=O)N2CCN(c3ncccn3)CC2)CCC1=O 265837163 WCWNYYHNOXKCSK-GFCCVEGCSA-N 318.381 -0.071 0 50 DBAA CCCOCC(=O)N1CCN(S(=O)(=O)c2nc[nH]n2)CC1 330973011 UQZMUWFRURVJPC-UHFFFAOYSA-N 317.371 -0.936 0 50 DBAA CSC[C@@H](C)NC(=O)N1CCO[C@@H](CN(C)CC(N)=O)C1 343048436 OVCQRWBQOKDCBO-MNOVXSKESA-N 318.443 -0.435 0 50 DBAA COCCN1CCC(C(=O)NCc2cnc(O)nc2O)CC1 426662499 UNYOTOMSHWICRQ-UHFFFAOYSA-N 310.354 -0.138 0 50 DBAA C[C@H]1CCN(C(=O)NCCN2C(=O)CNC2=O)C[C@H]1C(=O)O 579948558 LXWUYRGYYWNSRB-DTWKUNHWSA-N 312.326 -0.710 0 50 DBAA Cn1nc(C(=O)NCCN2CCOCC2)c2c1CC[C@H](O)C2 828637398 XPAGGZOYKCJXOK-NSHDSACASA-N 308.382 -0.668 0 50 DBAA CN1CCS(=O)(=O)C[C@@H]1CC(=O)N=c1cc[nH]cc1F 886088180 LSJNVBHXTXBXTP-VIFPVBQESA-N 301.343 -0.300 0 50 DBAA O=C([C@H]1CSCCS1)N1CCN2CCOC[C@@]2(CO)C1 952992682 ISWVNXDEEZVUNC-YPMHNXCESA-N 318.464 -0.260 0 50 DBAA O=C(CN1CCOCC1)N1CC[C@@H]2OCc3cnnn3[C@@H]2C1 1076039103 NRMIUULCSVXTIZ-OLZOCXBDSA-N 307.354 -0.718 0 50 DBAA C[C@@H]1CN(c2ncnc(=N[C@H]3CCCNC3)[nH]2)C[C@H](CCO)O1 2325796356 KXRASZSDYXMVID-AGIUHOORSA-N 322.413 -0.567 0 50 DBAA Nc1ncnc2c1ncn2[C@H]1CCN(C[C@@H]2COC(=O)N2)C1 2325826572 GCFMIUGOPWEJNL-BDAKNGLRSA-N 303.326 -0.236 0 50 DBAA Cc1nc(O)c2c(n1)CN(C(=O)[C@@H]1CN(C)CC[C@@H]1O)CC2 2356146416 FECKLHPORNOHDA-YPMHNXCESA-N 306.366 -0.312 0 50 DBAA Cc1nc(S(=O)(=O)N2CCOC[C@H]2CC(=O)O)cn1C 72162029 OYEDTEZKSXCEKG-SECBINFHSA-N 303.340 -0.407 0 50 DBAA Cn1c(CCC(=O)NC[C@]2(O)CCNC2)nc2cccnc21 72174638 UDLHHDFIQUEOLE-HNNXBMFYSA-N 303.366 -0.259 0 50 DBAA Cc1cc(C)n(C[C@H](C)NC(=O)NCCNS(C)(=O)=O)n1 426512047 GXEGOLWFXBLLSY-JTQLQIEISA-N 317.415 -0.263 0 50 DBAA O=C(CN1C[C@@H](O)[C@H](Cc2ccccn2)C1)N1CCNCC1 1704354592 HAFLGIPFCVJSCM-UKRRQHHQSA-N 304.394 -0.651 0 50 DBAA C[C@@H]1C[C@H]1C(=O)N1CC(N(C)C(=O)C2=NN3CCCN=C3N2)C1 1875331732 AKTIFEMGJVSXAM-MWLCHTKSSA-N 318.381 -0.710 0 50 DBAA Cn1c(C(=O)NS(C)(=O)=O)cc2c(=O)n3ccccc3nc21 1875390701 ZGTQGAHMPCQPDT-UHFFFAOYSA-N 320.330 -0.124 0 50 DBAA COCCn1cnnc1[C@H](C)NC(=O)c1nc(OC)n(C)n1 2100556391 LYMRDSHVRCOJAR-QMMMGPOBSA-N 309.330 -0.447 0 50 DBAA O=C(Cn1ncc2ccccc2c1=O)N[C@@H]1C=CS(=O)(=O)C1 91586098 OIJMQVGMRGERCR-LLVKDONJSA-N 319.342 -0.177 0 50 DBAA CN1C[C@@H](CNC(=O)CN2CC(=O)NC2=O)Cc2ccccc21 370716936 PTEHVJCJEIUCHP-LLVKDONJSA-N 316.361 -0.037 0 50 DBAA O=C(NCCc1cn[nH]c1)N1CCCN([C@H]2COC[C@@H]2O)CC1 426485575 DTRORKRBUBVDNT-KBPBESRZSA-N 323.397 -0.571 0 50 DBAA CCc1nnsc1C(=O)N[C@H]1CCOC[C@@H]1OCCO 1565505671 RPWNXEBTKSSCID-UWVGGRQHSA-N 301.368 -0.003 0 50 DBAA Cn1nc(C(=O)N2CCN(CCn3cncn3)CC2)nc1Cl 1857683069 AXTLUWLCLMJUGA-UHFFFAOYSA-N 324.776 -0.482 0 50 DBAA O=C(O)Cn1cc(C[C@H](O)C(=O)NCc2cccs2)nn1 2332239349 JBBBNZOVDMGXEG-JTQLQIEISA-N 310.335 -0.356 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)COCC(F)(F)C(F)F 67847298 HQMMPFZUTJKHQT-RQJHMYQMSA-N 315.267 -0.422 0 50 DBAA Cn1c(Cn2cccn2)nnc1[C@H]1CCCN(CC(N)=O)C1 95360641 YHAQTVGOOOBNHT-NSHDSACASA-N 303.370 -0.275 0 50 DBAA O=C(O)[C@H]1O[C@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O 216190887 KUYNOZVWCFXSNE-JLDUMIBSSA-N 309.274 -0.561 0 50 DBAA NC1(C(=O)NCCn2c(=O)[nH]c3ccccc32)CCOCC1 261835788 LGRDGXUXFMATCM-UHFFFAOYSA-N 304.350 -0.046 0 50 DBAA COc1ccc([C@H](O)C(=O)NCCCN2CCNC(=O)C2)cc1 299781977 IPZMZNIMVUDIAC-HNNXBMFYSA-N 321.377 -0.333 0 50 DBAA Cn1nnnc1-c1cccc(S(=O)(=O)NCC(C)(C)N)c1 440413448 NBEJAIIHTKXHCT-UHFFFAOYSA-N 310.383 -0.107 0 50 DBAA CN(Cc1ccoc1)C(=O)N[C@H]1C[C@H]2C(=O)N(C)CC(=O)N2C1 584891959 NEWKVUBJRRONQI-RYUDHWBXSA-N 320.349 -0.138 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(S(=O)(=O)C3(C)CC3)C2)C1 888097701 MWPGBMQHAVBMPK-SECBINFHSA-N 315.395 -0.853 0 50 DBAA O=C(N1CCOCC1)N1CCN(C(=O)N2CCOCC2)CC1 1157610 ARDODEGWIFMIRE-UHFFFAOYSA-N 312.370 -0.492 0 50 DBAA C[C@@H](CN(C)C(=O)c1nnc(CN(C)C)o1)N1CCOCC1 71738797 GBSZHDAQSDEGRN-NSHDSACASA-N 311.386 -0.076 0 50 DBAA NC(=O)c1cc2c(nc1N1CC[C@@]3(CC(=O)NC3=O)C1)CCC2 82096391 ONWPADDCHXFACF-MRXNPFEDSA-N 314.345 -0.088 0 50 DBAA C[C@H]1CNCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 193359786 NTVWJSAGLDHDHX-QMMMGPOBSA-N 324.362 -0.801 0 50 DBAA Cn1cc(/C=C/C(=O)N2CCCC[C@@H]2C(=O)O)c(=O)n(C)c1=O 268949389 RHENFNNEAKUEEH-XUIVZRPNSA-N 321.333 -0.437 0 50 DBAA CN1CCO[C@@H](C(=O)N2CCN(C)[C@H](c3nccn3C)C2)C1 276801559 WGSAJYKQPNQPCM-QWHCGFSZSA-N 307.398 -0.434 0 50 DBAA CC[C@@H](C(=O)N1CCN(C(=O)COC)CC1)N1CCCC1=O 330893938 FBAMNUOKYRDUHC-LBPRGKRZSA-N 311.382 -0.295 0 50 DBAA COC(=O)CN1CCN(S(=O)(=O)N2CCCCC2)CC1 408366717 OFELKMPFYCXPIU-UHFFFAOYSA-N 305.400 -0.492 0 50 DBAA CN1C(=O)[C@@H]2CN(C(=O)CCN3CCCCCC3=O)C[C@@H]2C1=O 670459201 LAMKWRSKZPFZJR-TXEJJXNPSA-N 321.377 -0.148 0 50 DBAA CCn1cc(S(=O)(=O)N2CCO[C@@H](C(=O)N(C)C)C2)cn1 823603516 QLOMQYNFHXZIDR-LLVKDONJSA-N 316.383 -0.619 0 50 DBAA CN1CCc2cc3c(c(OCC(=O)NCCO)c2C1=O)OCO3 828765262 JYDHFLBARPQCGN-UHFFFAOYSA-N 322.317 -0.469 0 50 DBAA biogenic CO[C@H]1CCCCN(CC(=O)NCc2nnc(C)n2C)C1=O 886074766 VMCWCHJLBVSXAN-NSHDSACASA-N 309.370 -0.233 0 50 DBAA CN(C)c1nccnc1N1CCc2c(c(C(N)=O)nn2C)C1 1506419443 CCPGOSPLVJHPBO-UHFFFAOYSA-N 301.354 -0.062 0 50 DBAA CCOC(=O)Cn1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O 4250915 CYYTVUKVWANQHA-UHFFFAOYSA-N 319.321 -0.442 0 50 DBAA Cn1c(=O)[nH]c(=O)c2[nH]c(N(CCO)Cc3ccccc3)nc21 8560028 RYFXWQPUWNSLQZ-UHFFFAOYSA-N 315.333 -0.051 0 50 DBAA biogenic CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3cnc4c(=O)[nH]cnc43)[C@@H]2O1 8892887 LIEKLUBCIPVWQD-YWZCALJYSA-N 308.294 -0.471 0 50 DBAA biogenic O=C(c1cncs1)N1CCN(Cc2cn[nH]n2)C[C@H](O)C1 97521985 HFVYPLKDVCTNHX-JTQLQIEISA-N 308.367 -0.420 0 50 DBAA CN1C(=O)N(C)[C@H]2OC([C@H]3O[C@H]4[C@@H](O3)N(C)C(=O)N4C)O[C@@H]21 239433290 XMFICYZJZLFAAI-OIOLOSQHSA-N 314.298 -0.969 0 50 DBAA O=C(Cn1cccnc1=O)N[C@H](C1CCNCC1)[C@H]1C[C@H](O)C1 244718874 LSQILCSBFYFNEY-UMVBOHGHSA-N 320.393 -0.501 0 50 DBAA COc1ccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)NC(=O)[C@H]23)c(OC)c1 245246099 IESSVKQDVYHAIA-USZNOCQGSA-N 320.301 -0.310 0 50 DBAA O=C1CN(C(=O)CN2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)CCN1 337285794 KGJXVIMSUDXDKG-MJBXVCDLSA-N 309.410 -0.040 0 50 DBAA Cc1nonc1CNC(=O)c1cnn2cc(CCO)cnc12 584888659 OCPCGJDERJCZAO-UHFFFAOYSA-N 302.294 -0.114 0 50 DBAA CCCNS(=O)(=O)N[C@H](C)c1nc(C(=O)OCC)n[nH]1 585115396 YLLCPJJTKBTUCU-SSDOTTSWSA-N 305.360 -0.124 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cncc(F)c3)C2)C1 888098949 YWRMVPVWQLCAEM-SNVBAGLBSA-N 320.324 -0.360 0 50 DBAA Cn1c(=O)c2[nH]c(N3CCC[C@@H](C(=O)O)C3)nc2n(C)c1=O 4818584 ILAVTQBRSKOFHV-SSDOTTSWSA-N 307.310 -0.739 0 50 DBAA CN(C)CCO[C@@H]1COCC[C@H]1NC(=O)C1=NNC(=O)CC1 219918673 FCINEBQCXACNQK-ZYHUDNBSSA-N 312.370 -0.896 0 50 DBAA O=C(CSc1nnc2ccccn12)N1C[C@H](O)C[C@H]1CO 331695116 YHWBBEQVCMFWON-VHSXEESVSA-N 308.363 -0.225 0 50 DBAA O=C1CC[C@H](C(=O)N2CCC(c3ncon3)CC2)NC(=O)N1 426428850 GDWBMMLSNJXWTC-SECBINFHSA-N 307.310 -0.236 0 50 DBAA C[C@@H]1CCCN(S(=O)(=O)N2C[C@@H](O)[C@H](n3ccnn3)C2)C1 632603051 GKINBOINPZWMQE-IJLUTSLNSA-N 315.399 -0.528 0 50 DBAA COCCN1C[C@@H](CNS(=O)(=O)c2cn[nH]c2)CC1=O 824412318 DTIHHQPGGYUICO-SECBINFHSA-N 302.356 -0.817 0 50 DBAA O=S(=O)(C[C@H]1CCC[C@H](C2CC2)O1)NCCn1ncnn1 1775989219 HKGWQGCZAHUKNC-VXGBXAGGSA-N 315.399 -0.060 0 50 DBAA NCCCn1cc(C(=O)N2CCNC(=O)CC23CCC3)nn1 2325828431 GWSKBRNGXADFJX-UHFFFAOYSA-N 306.370 -0.488 0 50 DBAA Cc1cc(=O)oc2cc(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)ccc12 44170103 JWIYLOHVJDJZOQ-PUPMMZHASA-N 308.286 -0.081 0 50 DBAA Cn1c(=O)ccn(CC(=O)N2CCCC[C@@H]2CCC(=O)O)c1=O 261696173 JNEABZWLGRQRLL-LLVKDONJSA-N 323.349 -0.207 0 50 DBAA O=C(N[C@H]1CCCS(=O)(=O)C1)N[C@@H]1CC(=O)N(C2CC2)C1 332815174 YOWKBELQRICNSA-VHSXEESVSA-N 315.395 -0.374 0 50 DBAA COC(=O)c1cc(O)cc(C(=O)NCCN2CCNCC2)c1 534650442 OLJULJLCHPNEEU-UHFFFAOYSA-N 307.350 -0.186 0 50 DBAA NCC[C@H]1CN(S(=O)(=O)c2cc(C(N)=O)cs2)CCO1 534661213 SMDZVUCGLXKROL-VIFPVBQESA-N 319.408 -0.415 0 50 DBAA COCCn1cnnc1CN(C)S(=O)(=O)c1cn[nH]c1 670471747 BOKXGTVMFUYLAP-UHFFFAOYSA-N 300.344 -0.532 0 50 DBAA CN1CC(N2C[C@@H](C(=O)NCCc3cncn3C)CC2=O)C1 952887757 IPFXTRSIPZSDCD-NSHDSACASA-N 305.382 -0.759 0 50 DBAA O=C1CCCN1CC(=O)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704348444 VEDGDBJLQPCAPH-DGCLKSJQSA-N 304.350 -0.539 0 50 DBAA CCN(CCN(C)C)C(=O)CNCc1cc(C(N)=O)ccn1 263620895 PNFMVADNCOGWME-UHFFFAOYSA-N 307.398 -0.320 0 50 DBAA in-vitro CN(C)C(=O)CCN1CCN(c2ncccc2C(N)=O)CC1 299450425 QWGGYXISABPDHV-UHFFFAOYSA-N 305.382 -0.219 0 50 DBAA COc1ncc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1 329219948 AFARZKGSKJFFAH-UHFFFAOYSA-N 316.321 -0.411 0 50 DBAA COCCCNC(=O)CN(C)C(=O)CNC(=O)N1CCCC1 900396737 ALRWLDLPMQOQAX-UHFFFAOYSA-N 314.386 -0.597 0 50 DBAA CC(C)(C)NC(=O)CN1CCN(C(=O)NCCC(=O)O)CC1 1506416636 CWSZMZBZYBGVEY-UHFFFAOYSA-N 314.386 -0.297 0 50 DBAA C[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)c1cc2n(n1)CCNC2=O 1772706996 XLMWACQZLWUNCA-VHSXEESVSA-N 317.349 -0.538 0 50 DBAA Cc1cc(S(=O)(=O)N2CCOC[C@H](C(=O)O)C2)n(C)n1 1800411747 NEUWGQKMAJJLPN-SECBINFHSA-N 303.340 -0.550 0 50 DBAA CN1CC[C@@]2(CCC1=O)CN(CCS(C)(=O)=O)CCN2C 91664160 BKSMVRMOJURYRZ-AWEZNQCLSA-N 317.455 -0.341 0 50 DBAA O=C(C1CCOCC1)N1CCN(Cc2c[nH]cn2)C[C@@H](O)C1 97636592 GIMJNNYOHHUJJW-CQSZACIVSA-N 308.382 -0.159 0 50 DBAA C[C@H]1OCCN[C@@H]1C(=O)NCCn1c(=O)[nH]c2ccccc21 262002844 UROYXCMJHILLDZ-MFKMUULPSA-N 304.350 -0.177 0 50 DBAA Nc1c(N2CCO[C@H](CC(=O)O)C2)ncnc1-n1cccn1 649401752 PKZXPYOSJGJKSW-SECBINFHSA-N 304.310 -0.076 0 50 DBAA CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)[C@H]2CCCO2)CCO1 681943127 SVWQHKUSCYVYJI-VXGBXAGGSA-N 314.338 -0.674 0 50 DBAA Cc1c(S(=O)(=O)N[C@@H](C(=O)O)C2CCOCC2)cnn1C 793973529 QCZHGKUKBBMKQA-LLVKDONJSA-N 317.367 -0.113 0 50 DBAA COCC(=O)N1CC[C@H](NC(=O)CCc2ccncc2)[C@@H](O)C1 1406831472 OBPSVAQUQZPAQX-KBPBESRZSA-N 321.377 -0.261 0 50 DBAA CN(C)S(=O)(=O)C[C@H]1CN(Cc2ccnn2C)C[C@@H]1O 1616083080 MBPPGZMURYNHNS-PWSUYJOCSA-N 302.400 -0.896 0 50 DBAA Cc1nc2c(c(N3CCN(CCOCCO)CC3)n1)CNC2 72154096 WPNMOBMLQKSNSC-UHFFFAOYSA-N 307.398 -0.481 0 50 DBAA Cc1cc(CNC(=O)[C@H]2CC(=O)N(CCN(C)C)C2)n(C)n1 95361742 SFFYDISEDPULNE-LBPRGKRZSA-N 307.398 -0.245 0 50 DBAA NCCCN1C(=O)CC[C@@H]2CN(C(=O)Cn3cncn3)CC[C@@H]21 217099725 XDQHIVGIADSTJC-OLZOCXBDSA-N 320.397 -0.534 0 50 DBAA CCn1c(-c2ccco2)nnc1S(=O)(=O)C[C@H](O)CO 225683998 BGPDKCCEDBNLFT-MRVPVSSYSA-N 301.324 -0.315 0 50 DBAA N[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 229268977 YRDODNOTGIJIGW-LLVKDONJSA-N 315.307 -0.229 0 50 DBAA CCNC(=O)N1CC[C@@H](NC(=O)N2CCS(=O)(=O)CC2)C1 332896948 JMDSEJRHRQNADW-SNVBAGLBSA-N 318.399 -0.770 0 50 DBAA NC(=O)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O 952867256 KVMSHHDCMZWCHG-RYUDHWBXSA-N 304.350 -0.339 0 50 DBAA Cn1nc(CN2CCCC[C@@H](N[C@H]3CCOC3)C2=O)n(C)c1=O 952889913 OVSMQVOIYBWWPL-NWDGAFQWSA-N 323.397 -0.622 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)NCCCc2nn[nH]n2)cc1 1506428272 OWWDJKPDUBEDSC-UHFFFAOYSA-N 324.366 -0.530 0 50 DBAA O=C(CN1CCOCC1)N[C@@H]1C[C@@H](Cn2ccnc2)C[C@H]1O 1875403070 PITHLQHFSVJAJM-MGPQQGTHSA-N 308.382 -0.529 0 50 DBAA OC[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@H]1O 34004478 BWMXDESAZVPVGR-BGNCJLHMSA-N 307.302 -0.587 0 50 DBAA CC(=O)N1CCN(C(=O)C2(Cn3cccn3)CC2)C[C@@H](O)C1 97088557 YFKPIVRQEYIYEK-ZDUSSCGKSA-N 306.366 -0.285 0 50 DBAA O=S(=O)(c1cnc[nH]1)N1CCC[C@@](O)(Cn2ccnn2)C1 328915168 JLNOKXYCLUFLOG-LLVKDONJSA-N 312.355 -0.783 0 50 DBAA CCS(=O)(=O)NCCN1CC[C@@H](N2CCOCC2)[C@H]1C 377684003 VPMCYQLJLQBHKZ-CHWSQXEVSA-N 305.444 -0.279 0 50 DBAA C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)c2cn[nH]c2)CC1 408127019 URESDNXJNXMMOK-LBPRGKRZSA-N 321.381 -0.585 0 50 DBAA Cn1nnc2c1C[C@H](NC(=O)C(C)(C)N1CCOCC1)CC2 886746144 NUEBGCOXIMDBRE-LLVKDONJSA-N 307.398 -0.101 0 50 DBAA COC(=O)c1cc(O)cc(C(=O)N2C[C@H](CO)[C@@H](CO)C2)c1 1565528087 PTZBZMHDFISFTA-VXGBXAGGSA-N 309.318 -0.148 0 50 DBAA COC(C)(C)CS(=O)(=O)N1C[C@@H](N)[C@H](c2cn(C)cn2)C1 1775962263 BHCQMDYABUPFSL-GHMZBOCLSA-N 316.427 -0.099 0 50 DBAA O=C(CN1CCOCC1)N[C@H]1C[C@H](Cn2ccnc2)C[C@@H]1O 1857527235 PITHLQHFSVJAJM-IHRRRGAJSA-N 308.382 -0.529 0 50 DBAA COc1ccc(NC(C)=O)cc1S(=O)(=O)NOCC(=O)O 1875254933 WUVLFFYQBCUIFU-UHFFFAOYSA-N 318.307 -0.052 0 50 DBAA NC(=O)C(F)(F)C1(O)CN(c2ncc(Br)cn2)C1 1875279598 KHGKWHXUQYOECL-UHFFFAOYSA-N 323.097 -0.089 0 50 DBAA NCC12CC(CNC(=O)C(=O)NCc3ccncc3)(CO1)C2 1875321816 WUBRAVCSMJXLQK-UHFFFAOYSA-N 304.350 -0.678 0 50 DBAA C[C@@H]1CN(C(=O)C2=C3CCCN=C3NN2)C[C@@]2(CCNC2)O1 2325795159 LBECZQGWFWFAKC-BMIGLBTASA-N 305.382 -0.480 0 50 DBAA O=C(C1CC1)N1C[C@H]2CNC[C@@]2(C(=O)NCCc2c[nH]cn2)C1 65409503 LPMOOQVTTSRBHV-MLGOLLRUSA-N 317.393 -0.474 0 50 DBAA Cc1ccc2nc(CNC(=O)Cc3cc(=O)[nH][nH]c3=O)cn2c1 216449193 NFQTYQPPCKVUGT-UHFFFAOYSA-N 313.317 -0.122 0 50 DBAA Cc1nn(CCCNC(=O)Cc2cc(=O)[nH][nH]c2=O)c(C)c1C 220283086 VBHXYUJKNDTIPT-UHFFFAOYSA-N 319.365 -0.066 0 50 DBAA CNC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cccc(N(C)C)c1 222260538 GQDGAAYCVPGVOG-CYBMUJFWSA-N 318.377 -0.171 0 50 DBAA CN(Cc1nnc[nH]1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 241926437 UGEIFVAIXCMGQT-UHFFFAOYSA-N 308.323 -0.205 0 50 DBAA NC(=O)c1ncn([C@H]2CCCN(C(=O)NC[C@H]3CCCO3)C2)n1 299740130 WDPRIOXYVVIDFP-WDEREUQCSA-N 322.369 -0.098 0 50 DBAA CC(=O)OC[C@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O 584904252 MCJVFHMQJWNARW-KKJSVHSVSA-N 304.295 -0.282 0 50 DBAA Cc1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc(C)n1 657227155 AHCGRUDCHLGMSJ-UHFFFAOYSA-N 300.322 -0.111 0 50 DBAA COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](O)CO[C@H]23)c(OC)n1 1875243077 OTOXVBUSNHBKPV-GAIPPQHRSA-N 310.306 -0.644 0 50 DBAA C[C@@H]1C[C@@H](NC(=O)C23CC(CO2)C3)CN1C(=O)c1cnn[nH]1 1875343049 OFORPEQWTNIRNU-YPXNUUMBSA-N 305.338 -0.297 0 50 DBAA CCCn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 351108 CUWBVBOYZQRNMO-UHFFFAOYSA-N 307.354 -0.320 0 50 DBAA Cc1nc(C)c(CC(=O)NC[C@H]2CCS(=O)(=O)C2)c(=O)[nH]1 42363653 RITANYDDEZJJBO-SNVBAGLBSA-N 313.379 -0.520 0 50 DBAA Cc1cc(C)n(CCC(=O)N2CCN(C(N)=O)CC2)c(=O)n1 55228607 BHUVPDSBDVEWTN-UHFFFAOYSA-N 307.354 -0.527 0 50 DBAA CNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)C=C(C)C)nn2)CN1 67713309 JTNVWDCXQWSBCC-STQMWFEESA-N 320.397 -0.148 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)N2CCc3nc(N)sc3C2)C1 91439838 UBMSLGQIERUGCE-SECBINFHSA-N 323.422 -0.193 0 50 DBAA O=C(Cn1cnnn1)N[C@H](Cc1ccncc1)C1CC(O)C1 219288161 KXFCBQLTEYKZRG-WXRRBKDZSA-N 302.338 -0.434 0 50 DBAA Cc1oc(C(=O)N2CCC[C@H]2C(=O)O)cc1S(N)(=O)=O 262845347 DXPBYXHLMCOJNQ-ZETCQYMHSA-N 302.308 -0.075 0 50 DBAA CNC(=O)[C@@H]1CN(C(=O)N[C@H](CCOC)COC)CCO1 358380617 QQVZAAFWLRBRLT-MNOVXSKESA-N 303.359 -0.806 0 50 DBAA Cc1cnn(C)c1S(=O)(=O)NCc1ncc(C(=O)O)cn1 629313834 IUSVVHHJADSWIN-UHFFFAOYSA-N 311.323 -0.305 0 50 DBAA Cc1nc(CN2CCC(N3CCN(CCO)CC3)CC2)no1 1529090002 DRORFIPMZXTKIL-UHFFFAOYSA-N 309.414 -0.048 0 50 DBAA CNC(=O)c1noc(CN2C[C@H](O)[C@H](Cc3ccncc3)C2)n1 1704338880 JAUQGUYIHIHGIG-NEPJUHHUSA-N 317.349 -0.140 0 50 DBAA Cc1cc(S(=O)(=O)NC[C@H]2Cc3nnc(C)n3C2)n(C)n1 1772708402 AYERUHQQGHPSBI-SNVBAGLBSA-N 310.383 -0.221 0 50 DBAA OCc1nc2ccccc2c(=N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)[nH]1 2356134846 FTGOMGBGGLGFFT-HBJVGIJOSA-N 303.318 -0.517 0 50 DBAA CC[C@@]1(O)CCN(C(=O)Cn2nc(C)c(C)cc2=O)C[C@H]1O 72421154 PYNAQTJXKWECCF-IUODEOHRSA-N 309.366 -0.406 0 50 DBAA CCN1C[C@@H](C)[C@@H](NS(=O)(=O)c2cc(C(N)=O)n(C)c2)C1 229310870 TYUCAAOVZFJZBD-KOLCDFICSA-N 314.411 -0.258 0 50 DBAA CN(CC(=O)O)S(=O)(=O)c1cnn(C2CCOCC2)c1 261754188 HNHGQTCZGHXDJE-UHFFFAOYSA-N 303.340 -0.060 0 50 DBAA CC(=O)N1CC(C(=O)N2CCN(C)[C@@H](c3nc(C)no3)C2)C1 284538586 FWSHWYBOPKZGJJ-GFCCVEGCSA-N 307.354 -0.329 0 50 DBAA C[C@H]1CN(C(=O)NCc2cncn2C)CCN1S(C)(=O)=O 291155535 BDYVIJRORBQQBN-JTQLQIEISA-N 315.399 -0.405 0 50 DBAA CNC[C@@H]1C[C@H](F)CN1C(=O)CCN1CCCS1(=O)=O 367375973 YRAIIQDELHQCHF-QWRGUYRKSA-N 307.391 -0.430 0 50 DBAA CCC(=O)NCc1cc2n(n1)CCN(C[C@H]1CNC(=O)O1)C2 426389624 KTPLMWFYHNHJIR-GFCCVEGCSA-N 307.354 -0.167 0 50 DBAA CS(=O)(=O)NCCC(=O)NCCCN1CCCC[C@@H]1CO 670467159 ZEUZAPXNIGNWTB-GFCCVEGCSA-N 321.443 -0.721 0 50 DBAA CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2cnnn2C)cn1 818598451 JAUNTCRCVLUIEA-CMPLNLGQSA-N 306.326 -0.392 0 50 DBAA CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 38540428 IHNHAHWGVLXCCI-UMSGYPCISA-N 318.278 -0.299 0 50 DBAA CN(CC(=O)N1CCN2CCNC(=O)[C@@H]2C1)Cc1ccncc1 65407472 ILSCGHKIXZSXHW-AWEZNQCLSA-N 317.393 -0.844 0 50 DBAA Cc1ccc2c(c1)c(CNC(=O)Cn1nnnc1N)nn2C 67458350 IIDPNYWOCBYFKE-UHFFFAOYSA-N 300.326 -0.233 0 50 DBAA COCCN1C[C@H](CNc2nc3c(c(=O)[nH]2)CCNC3)CC1=O 82145992 ODZYILHAGCINSS-JTQLQIEISA-N 321.381 -0.678 0 50 DBAA O=C(c1cc[nH]n1)N1CCC2(CCN(CCO)CC2)[C@H](CO)C1 97773037 MSDSRQXVJNSKTK-ZDUSSCGKSA-N 322.409 -0.061 0 50 DBAA CCn1c(-c2ccco2)nnc1S(=O)(=O)C[C@@H](O)CO 225683967 BGPDKCCEDBNLFT-QMMMGPOBSA-N 301.324 -0.315 0 50 DBAA CNC(=O)c1nc(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)no1 299760024 PQJUMIPHMPCWKO-UWVGGRQHSA-N 319.325 -0.634 0 50 DBAA O=C1CC[C@@H](NC(=O)CS(=O)(=O)C2CCCC2)C(=O)N1 333225417 FSPUAYXYRWBIJL-SECBINFHSA-N 302.352 -0.735 0 50 DBAA CC1CCN(S(=O)(=O)NCCc2nc(N)cc(O)n2)CC1 822425730 QSKCNXGLOVUPDA-UHFFFAOYSA-N 315.399 -0.127 0 50 DBAA C[C@H]1CCCCN1C1CN(C(=O)CN2C(=O)CN(C)C2=O)C1 952982132 NTEBFLXAIAGNNW-NSHDSACASA-N 308.382 -0.034 0 50 DBAA Cc1nonc1N1CCN(C(=O)CCc2nc(O)n[nH]2)CC1 1940197193 YHKGJQAHXHMGFZ-UHFFFAOYSA-N 307.314 -0.517 0 50 DBAA O=C(NCCO)c1cccc(S(=O)(=O)N2CCOCC2)c1 3885711 MDPWUWWHZWLVJC-UHFFFAOYSA-N 314.363 -0.570 0 50 DBAA O=C(C[C@H]1COCCN1)NCc1nnnn1-c1ccccc1 72130830 GXNAZWWFCHZGSD-NSHDSACASA-N 302.338 -0.343 0 50 DBAA CN(C)CCN(C)C1CCN(C(=O)CCS(C)(=O)=O)CC1 823692175 NOGBCPHTRBPWNZ-UHFFFAOYSA-N 319.471 -0.095 0 50 DBAA CN(C)C(=O)CCC(=O)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1 1857681216 CNSLVXASRXNFKP-XHDPSFHLSA-N 311.382 -0.656 0 50 DBAA CCc1cc(N2CCN(C(=O)[C@H]3C[C@@H](N)[C@H](O)C3)CC2)ncn1 1857713013 RSCRHDABXJZNRG-IACUBPJLSA-N 319.409 -0.214 0 50 DBAA O=C(NC[C@H]1CC2(CCNCC2)C(=O)O1)c1ccc(O)nn1 2325854184 RIIGCGGKQBFOSJ-SECBINFHSA-N 306.322 -0.403 0 50 DBAA CCOC(=O)C[C@@H]1C(C(=O)OCC)=[N+]([O-])O[C@@H]1C(=O)OCC 2274548 AIRYSWPEBMSEHV-KCJUWKMLSA-N 317.294 -0.053 0 50 DBAA CC(=O)Nn1ccc2nc(N3CCN(C)CC3)ncc2c1=O 9290436 RNJOPIYRTHNWRD-UHFFFAOYSA-N 302.338 -0.367 0 50 DBAA CS(=O)(=O)N1CCN(C(=O)CCC(=O)NC2CC2)CC1 20427561 HWUVLDUXFGTVQU-UHFFFAOYSA-N 303.384 -0.851 0 50 DBAA O=C(CCCn1cnc2ccccc2c1=O)N[C@@H]1CNC[C@H]1O 65427712 ZMEVSMUAHPJQRW-ZIAGYGMSSA-N 316.361 -0.374 0 50 DBAA COC[C@H](NC(=O)Cc1c[nH]c(=O)n(C)c1=O)c1ccccn1 223374836 NOTBGGNTBGHBRE-LBPRGKRZSA-N 318.333 -0.485 0 50 DBAA CC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1c[nH]c(=O)[nH]c1=O 223477399 CVRMEDJAIPMWHM-VXGBXAGGSA-N 323.349 -0.067 0 50 DBAA CN1CC(=O)N2CCN(CCn3cc(Cl)cn3)C[C@@H]2C1=O 252502802 UTFNDNHBEMXAMA-LLVKDONJSA-N 311.773 -0.479 0 50 DBAA Cn1nncc1CC(=O)N1CCC[C@@H](CN2CCOCC2)C1 614491808 XEPQUNQKACTUGF-ZDUSSCGKSA-N 307.398 -0.072 0 50 DBAA CCn1nc(C)c(CN2Cc3nnc(O)n3C[C@@H]2C(=O)O)n1 818629312 ZEUFPVDPKWXXHF-SECBINFHSA-N 307.314 -0.627 0 50 DBAA CN1CCN([C@H]2COC[C@@H]2NC(=O)Cc2cccnc2)CC1 823792791 ZVKPWCYNCVWJQH-GJZGRUSLSA-N 304.394 -0.245 0 50 DBAA COc1cc(CC(=O)N2C[C@@H]3COCC[C@]3(C(N)=O)C2)ccn1 952848314 KHJUHPREYFXYOP-WBMJQRKESA-N 319.361 -0.017 0 50 DBAA Cc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@H](O)CC(=O)O 1776006593 RNVVCKVRGYUBPD-SECBINFHSA-N 317.319 -0.193 0 50 DBAA O=C(C1CN([C@@H]2CCOC2)C1)N1CCc2c(O)nc(O)nc2C1 1875308096 YMMZRNBIWXGPEQ-SNVBAGLBSA-N 320.349 -0.507 0 50 DBAA COc1ccn2cc(C(=O)N=c3cnn(C4CNC4)[nH]3)nc2c1 2325822622 FKSODQDIMMLIKH-UHFFFAOYSA-N 313.321 -0.247 0 50 DBAA CCN(C)CC(=O)NC[C@H]1CCN(c2cnn(C)c(=O)c2)C1 77285446 MPTFODPEMGHILP-GFCCVEGCSA-N 307.398 -0.326 0 50 DBAA CCN1CN(CC(=O)N2CCN(C(=O)C3CC3)CC2)CC1=O 191576537 BAXNPWZODFBGQD-UHFFFAOYSA-N 308.382 -0.811 0 50 DBAA CS(=O)(=O)NCC(=O)N[C@@H]1COCC[C@@H]1OCC1CC1 219241958 VDTYZPHWGXLZSM-MNOVXSKESA-N 306.384 -0.764 0 50 DBAA CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CCN(S(C)(=O)=O)C2 222439700 AGYSUVLJXWBFGS-LLVKDONJSA-N 316.383 -0.830 0 50 DBAA O=C(N[C@@H]1CCOC[C@H]1O)c1cnn2cc(CCO)cnc12 223903721 CWFPZMPANDOQHN-VXGBXAGGSA-N 306.322 -0.856 0 50 DBAA C[C@H](NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)C(=O)O 244718982 LUPGXOXZKGFLAV-PPQVSCAHSA-N 306.318 -0.229 0 50 DBAA CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@@H]3O[C@]34C(=O)O[C@@H]2[C@@]41C 254047885 RYEFFICCPKWYML-LMYDSZCHSA-N 310.302 -0.867 0 50 DBAA biogenic,in-vitro CN(CCNC(=O)Nc1cccc2[nH]nnc12)S(C)(=O)=O 299765021 YYIAQWKMTHQJBV-UHFFFAOYSA-N 312.355 -0.029 0 50 DBAA COC[C@@]1(C(=O)O)CCCN1CCN1C(=O)NC(C)(C)C1=O 643879276 ODAYKANJLKJZIG-CQSZACIVSA-N 313.354 -0.118 0 50 DBAA CO[C@](C)(C(=O)O)C(=O)NCc1ccccc1S(N)(=O)=O 663054520 NLHKDFWYKYOAQK-LBPRGKRZSA-N 316.335 -0.560 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)C3(O)CCN(C)CC3)C[C@H]2O)n[nH]1 1704315817 WIDBMBXGKCCOGW-TZMCWYRMSA-N 322.409 -0.463 0 50 DBAA COC(=O)c1cc(=N)[nH]c(N2CCc3c(O)ncnc3C2)n1 1857698823 JSTUNDHOMUEALI-UHFFFAOYSA-N 302.294 -0.266 0 50 DBAA O=C(CN1CCNCC1=O)NC[C@H]1CC(=O)Nc2ccccc21 170677694 CGRKSQAZSGEEOA-LLVKDONJSA-N 316.361 -0.340 0 50 DBAA COC[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)c1ccnn1C 222580704 JTEFEDLRZOGWLV-JTQLQIEISA-N 321.337 -0.918 0 50 DBAA CC(C)Cn1cnc(S(=O)(=O)N[C@H](C(=O)O)[C@H](C)O)c1 274994624 ZTXDYRPKVSELCJ-WPRPVWTQSA-N 305.356 -0.349 0 50 DBAA Cc1nn(CC(=O)N2CCN(C3CCOCC3)C[C@@H]2C)c(=O)o1 640230473 MAVYMNFSNHIGNR-NSHDSACASA-N 324.381 -0.144 0 50 DBAA CN1CCN(S(=O)(=O)N(C)CCCn2cccn2)CC1 670450656 BQNJYVFIJZRHOU-UHFFFAOYSA-N 301.416 -0.303 0 50 DBAA COCc1nc(CN2C[C@H](n3ccnn3)[C@H](N(C)C)C2)no1 888094428 MTYJNTMASSRACE-MNOVXSKESA-N 307.358 -0.205 0 50 DBAA Cn1ccnc1CCC(=O)N1CC[C@@H](CCNCC(N)=O)C1 1280129586 YDSAEITWTFFFGK-GFCCVEGCSA-N 307.398 -0.334 0 50 DBAA O=C(CCc1nc(Cl)n[nH]1)N[C@H]1CCOC[C@@H]1OCCO 1565507360 MDVWVYNVKXQAPF-IUCAKERBSA-N 318.761 -0.327 0 50 DBAA CO[C@@H](CO)CNC(=O)c1ccc(-n2[nH]c(O)nc2=O)cc1 1875344939 PKJFNUFMLLRNSW-SNVBAGLBSA-N 308.294 -0.997 0 50 DBAA CN1CC2(CCN(S(=O)(=O)c3cnnn3C)CC2)OC1=O 2325817959 JJHLBVYSTIDARV-UHFFFAOYSA-N 315.355 -0.580 0 50 DBAA Cn1c(CN2CCC(O)CC2)nnc1C1CCN(CCN)CC1 77487669 SGMGPIBTLIYTQO-UHFFFAOYSA-N 322.457 -0.090 0 50 DBAA Cc1cc(C)n(C2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C2)n1 222543630 RFWARYUFHCKJKW-UHFFFAOYSA-N 317.349 -0.258 0 50 DBAA CO[C@H]1C[C@@H](CN2CCCC2)N(CC(=O)N2CCNC2=O)C1 348011906 KUGWESRPALMNFG-STQMWFEESA-N 310.398 -0.277 0 50 DBAA CCN1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1=O 348085334 MTHOHQQIJRPYLK-UHFFFAOYSA-N 300.322 -0.033 0 50 DBAA Cc1nc(C(=O)NCC(=O)NCCN2CCCCCC2)n(C)n1 580040430 LLBWAKYGQHSYAC-UHFFFAOYSA-N 322.413 -0.154 0 50 DBAA COCCn1cc(CNC(=O)CN2CCCC[C@@H](O)C2=O)cn1 644465908 RHDUGHUURZPGAS-CYBMUJFWSA-N 324.381 -0.481 0 50 DBAA O=C(CCCN1C(=O)CCC1=O)N[C@H]1CCS(=O)(=O)C1 1124763777 QUUZCKJLPSHZQK-VIFPVBQESA-N 302.352 -0.781 0 50 DBAA O=C(Cn1ncc(=O)c2ccccc21)NCc1ncc[nH]c1=O 2325818615 MWMBTMVXPOWFNL-UHFFFAOYSA-N 311.301 -0.204 0 50 DBAA Cc1cc(=O)[nH]c(CNC(=O)C[C@@H]2C(=O)NCCN2C(C)C)n1 55199702 FERYVSRBRVAVGW-LLVKDONJSA-N 321.381 -0.707 0 50 DBAA CC(C)n1cc(CNC(=O)Cc2c[nH]c(=O)n(C)c2=O)cn1 220743012 QFEZFHGWIHSDTI-UHFFFAOYSA-N 305.338 -0.290 0 50 DBAA CN(CC(=O)N[C@H](Cc1ccncc1)[C@H]1C[C@@H](O)C1)C(N)=O 244874773 XHCXGBOBFFSQII-FRRDWIJNSA-N 306.366 -0.110 0 50 DBAA O=C(NC[C@H](N1CCNCC1)C(F)(F)F)[C@H]1COCCO1 262048115 QRULQSLSJNGHKI-ZJUUUORDSA-N 311.304 -0.646 0 50 DBAA CC[C@](C)(O)CNC(=O)c1cnc2c(c1)c(=O)nc(O)n2C 266520120 DSWYMSCKZCUGBI-AWEZNQCLSA-N 306.322 -0.075 0 50 DBAA CN1CCN(C(=O)CN2CCOCC2)C[C@@H]1c1nccn1C 276789867 VJNIUFQKRDFMCG-CYBMUJFWSA-N 307.398 -0.433 0 50 DBAA Cc1ncn(C)c1-c1nc(CC(N)=O)nn1-c1ccnn1C 1857720142 GJJOCHADJPUYGD-UHFFFAOYSA-N 300.326 -0.262 0 50 DBAA CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc(F)cn1 2356149796 VKCQHTGBIMXYPB-UHFFFAOYSA-N 317.342 -0.155 0 50 DBAA Cn1cc([C@@H](NS(=O)(=O)C[C@H]2CCCO2)C(=O)O)cn1 130818382 BYLMUHGWWYUWRU-NXEZZACHSA-N 303.340 -0.356 0 50 DBAA O=C(NCc1nnc2ccccn12)c1c[nH]nc1-n1cnnn1 219207626 YFGLHIHCJCKGRL-UHFFFAOYSA-N 310.281 -0.642 0 50 DBAA CN1CCC(OCCCNC(=O)Cc2c[nH]c(=O)[nH]c2=O)CC1 222786362 YGADSEVLXQIJRY-UHFFFAOYSA-N 324.381 -0.777 0 50 DBAA O=C(N[C@H]1CCCN(c2cnccn2)C1)c1cncc(=O)[nH]1 584888425 KJGXKJSIZKRGAR-JTQLQIEISA-N 300.322 -0.041 0 50 DBAA Cc1nc2n(n1)CCN(C(=O)CN1CCCC[C@H](O)C1=O)C2 644380054 ASMAANIVOAGQBR-NSHDSACASA-N 307.354 -0.698 0 50 DBAA CCC[C@](C)(N)C(=O)NC[C@H](CN)NC(=O)[C@@](C)(N)CCC 888096946 WXGKMVMOGXTQLV-CQDKDKBSSA-N 315.462 -0.419 0 50 DBAA Cn1[nH]c(C(=O)N2CC[C@@]3(C2)C(=O)Nc2ccccc23)nc1=O 2100545472 WTKVEIYKKXMQCB-HNNXBMFYSA-N 313.317 -0.156 0 50 DBAA CN(CCNC(=O)C12CC(F)(C1)C2)C(=O)[C@H](O)c1ccnn1C 2325829867 UWHAJAJIKVGXHA-VCANKDNSSA-N 324.356 -0.080 0 50 DBAA COc1cc(N2CCO[C@@H](c3nnnn3C)C2)nc(OC)n1 2356150048 JGRJKOKQCKOPDA-MRVPVSSYSA-N 307.314 -0.405 0 50 DBAA NC(=O)c1cccc(C[C@@H]2CCN(C(=O)Cn3cnnn3)C2)c1 72151320 ALNZFTOMAXJPCG-LBPRGKRZSA-N 314.349 -0.137 0 50 DBAA Cc1ncc2c(c1CNC(=O)[C@H]1CN(C)C(=O)N1)CCNC2 72463657 ADMVCSYNAQTQDW-CYBMUJFWSA-N 303.366 -0.324 0 50 DBAA Cc1cnccc1NCCNC(=O)CC[C@@H]1NC(=O)NC1=O 91807267 LEFVRPLJZFPXIK-NSHDSACASA-N 305.338 -0.094 0 50 DBAA O=C(CN1CCOCC1)N1CC[C@H]2OCc3cnnn3[C@H]2C1 299768939 NRMIUULCSVXTIZ-QWHCGFSZSA-N 307.354 -0.718 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCc1ccnn1C)C2 952849537 DOQAWWJYZGVVAE-WBMJQRKESA-N 320.393 -0.036 0 50 DBAA NC(=O)[C@@H]1CN(C(=O)NCc2nc(C(F)(F)F)n[nH]2)CCO1 1875262807 SSGSTWIOIHUYHP-YFKPBYRVSA-N 322.247 -0.781 0 50 DBAA O=C(O)c1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1 3863492 MWIVTBBXKLCFRZ-UHFFFAOYSA-N 314.363 -0.317 0 50 DBAA CCOC(=O)CNc1n[nH]c(SCC(=O)OCC)nc1=O 8617184 BRAJVULVVKFQAK-UHFFFAOYSA-N 316.339 -0.205 0 50 DBAA CO[C@@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1 12714409 IYSRQRYINDFSGD-GFCCVEGCSA-N 308.386 -0.094 0 50 DBAA O=C1CCN(C(=O)c2cn(C[C@H]3CCCNC3)nn2)CCN1 65373037 IKDVFWVWGPMLRE-NSHDSACASA-N 306.370 -0.760 0 50 DBAA NC(=O)NCC(=O)N[C@H]1CN(c2ncccn2)C[C@@H]1C1CC1 91452697 PDTWLYWZTCLTAK-MNOVXSKESA-N 304.354 -0.524 0 50 DBAA O=C(Cn1ccnn1)N1CCC(N2CCC[C@H](CO)C2)CC1 426424244 JYMVQSOCMORTJF-ZDUSSCGKSA-N 307.398 -0.027 0 50 DBAA Cc1nc(C)c(CC(=O)NCCSc2nnnn2C)c(O)n1 827847781 OBMCATFYZUXBLE-UHFFFAOYSA-N 323.382 -0.226 0 50 DBAA Cc1cc(C(F)(F)F)nc(CNC(=O)Cn2[nH]nnc2=N)n1 952871740 CZDCTVRJJOYLLD-UHFFFAOYSA-N 316.247 -0.481 0 50 DBAA O=C(Cn1nccn1)N1C[C@@H](CO)C[C@@H](CN2CCOCC2)C1 1565510103 HPHHOWWFJGWHCJ-KBPBESRZSA-N 323.397 -0.933 0 50 DBAA O=C(c1cnc(O)nc1O)N1CC[C@@]2(CO)CCCN[C@@H]2C1 1704298628 ARGCTSVUZZHQLY-QMTHXVAHSA-N 308.338 -0.536 0 50 DBAA O=C1C[C@@H]2CN(C(=O)c3cccc(-n4cnnc4)n3)C[C@@H]2CN1 1800412438 ZTDROIYGJDYFQU-MNOVXSKESA-N 312.333 -0.130 0 50 DBAA COCCn1nnc([C@H]2CN(Cc3cncn3C)CCO2)n1 1857724491 YKEXZEAHJLKCEQ-GFCCVEGCSA-N 307.358 -0.374 0 50 DBAA Cn1nnc([C@H]2CN(C(=O)CN3CCCCCC3=O)CCO2)n1 2100473819 ZSXWYPBEABFCRI-LLVKDONJSA-N 322.369 -0.487 0 50 DBAA NS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 356380 FJGRMFRHBUTNNP-VIFPVBQESA-N 320.392 -0.209 0 50 DBAA CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC=O 6180367 SEOUOOVGJTUWCA-LWGJEFJTSA-N 309.318 -0.053 0 50 DBAA COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(O)cc1)NN2C 19171967 OJKKJFGOUYCZEV-UPJWGTAASA-N 305.334 -0.117 0 50 DBAA COC(=O)CN1CCN(C(=O)Nc2nnc(C)s2)CC1=O 63847667 WFOIYVCRRDUMNV-UHFFFAOYSA-N 313.339 -0.304 0 50 DBAA CN[C@@H](C)C(=O)NCC1CCN(c2cnn(C)c(=O)c2)CC1 77470601 BDGHBXDVCVAWLH-NSHDSACASA-N 307.398 -0.279 0 50 DBAA CCc1nc(N2CC[C@@H](NC(=O)c3cnccn3)[C@H](O)C2)no1 77541526 WHNHBORHNMTTFU-MWLCHTKSSA-N 318.337 -0.208 0 50 DBAA CCCc1cc(C(=O)N2C[C@@H]3C(=O)NC[C@]3(C(=O)O)C2)n(C)n1 217041053 ORSXQHZAVSWRAL-BMIGLBTASA-N 320.349 -0.355 0 50 DBAA Cc1nccc(N2CCN(C(=O)[C@@H]3CCC(=O)NC3)CC2)n1 332387232 JRHPAUBLJQBJOJ-GFCCVEGCSA-N 303.366 -0.040 0 50 DBAA Cc1cc(CNS(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccn1 825281205 JQGCCWAVFSDCFO-NSHDSACASA-N 304.393 -0.003 0 50 DBAA Cc1n[nH]cc1-c1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(CCO)n1 1857710466 YJJZUKZUQQODRH-MVWJERBFSA-N 306.370 -0.075 0 50 DBAA O=C(CCc1nc(-c2ccncc2)no1)N[C@H]1CCNC[C@@H]1O 219670859 YXMXZVNEVYNTMO-RYUDHWBXSA-N 317.349 -0.097 0 50 DBAA Cc1cc(=O)c(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)c(C)[nH]1 223081756 DGMFCRUSSZIAFL-ZYHUDNBSSA-N 324.333 -0.020 0 50 DBAA CC(=O)N1CCO[C@H](CNC(=O)CCn2c(C)cccc2=O)C1 426514617 HMSRRRUNTAVDKM-CQSZACIVSA-N 321.377 -0.090 0 50 DBAA Cc1nn(CC(=O)N[C@H]2CCOC[C@@H]2O)c(=O)c2ccccc12 1565526163 RNILRUMIMISHHX-KBPBESRZSA-N 317.345 -0.029 0 50 DBAA CN(C)C[C@@]12CNC[C@H]1CN(C(=O)c1n[nH]c3c1COCC3)C2 1772712054 GMWRIUCAHVOQEP-MEDUHNTESA-N 319.409 -0.294 0 50 DBAA O=C(CN1CCOC1=O)N1CCCN(CCn2cnnc2)CC1 1775982742 ORPNUEFQJHQWOK-UHFFFAOYSA-N 322.369 -0.735 0 50 DBAA CCCc1cc(C(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)[nH]n1 91587447 SKYOQRFFVIEVKY-KBPBESRZSA-N 308.382 -0.120 0 50 DBAA OCC(CO)N1CCN(c2cc(C3CC3)ncn2)C[C@@H](O)C1 97098826 CSCHEXXYHOHJRG-ZDUSSCGKSA-N 308.382 -0.810 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N[C@H](C)C(=O)O)ccc1OC 262823795 RJSYBKUOEFNFIA-SSDOTTSWSA-N 316.335 -0.194 0 50 DBAA COC(=O)N1CCCC[C@H]1C(=O)N1C[C@H]2[C@@H](C1)C2(CO)CO 1772704573 UUIZQCCYZPKSRV-TUAOUCFPSA-N 312.366 -0.334 0 50 DBAA NC(=O)Cc1nc([C@H]2C[C@@H](N)[C@H](O)C2)n(-c2ccccc2)n1 1875241358 BOJQDLFOHZVTLL-MVWJERBFSA-N 301.350 -0.139 0 50 DBAA C[C@H](NS(C)(=O)=O)C(=O)NCc1nnc2n1CCCC2 49041217 VMGUBZZLOWBIPQ-QMMMGPOBSA-N 301.372 -0.832 0 50 DBAA CN1CCCN(CC(=O)NCc2nnc3ccccn23)CC1 220343446 HQFJAVFWCYBTHG-UHFFFAOYSA-N 302.382 -0.017 0 50 DBAA COCC(=O)N1CCN(c2ccc(S(C)(=O)=O)cn2)CC1 225609981 QVEQESDICRDCKL-UHFFFAOYSA-N 313.379 -0.220 0 50 DBAA Cc1[nH][nH]c(=O)c1CC(=O)N1CCCN(CC(=O)N(C)C)CC1 299760238 IKGVGOWWRLZDIT-UHFFFAOYSA-N 323.397 -0.824 0 50 DBAA O=C1CCN(c2cc([C@H]3CCOC3)nc(NCCO)n2)CCN1 299782924 UFJNWDNVNDJVEW-NSHDSACASA-N 321.381 -0.289 0 50 DBAA Cc1cn(CC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c(=O)nc1O 1073398734 XBMXAPKNHRCLJQ-MNOVXSKESA-N 321.333 -0.173 0 50 DBAA Cn1nc2n(c1=O)C[C@@H](C(=O)N1CCC(C3(O)CC3)CC1)CC2 1772804599 RHQIDSSAVJVOME-NSHDSACASA-N 320.393 -0.092 0 50 DBAA CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NC(=O)COC)C2)n1 1875399219 RTHMLZGMHROUAI-LLVKDONJSA-N 321.381 -0.206 0 50 DBAA Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCO)CCO 244164 QLVPFRRSHLZNCA-UHFFFAOYSA-N 303.336 -0.331 0 50 DBAA Cc1nn(C)c(Cl)c1CN1CCN2C(=O)CNC(=O)[C@@H]2C1 65405827 ULWDCROBUKTBMG-JTQLQIEISA-N 311.773 -0.475 0 50 DBAA CN1CCN(c2nc3c(cc2C(N)=O)CCC3)C[C@@H]1C(=O)O 67910000 IKDIUTWRHQCRDW-GFCCVEGCSA-N 304.350 -0.126 0 50 DBAA Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(CC(N)=O)C1 72473823 VHKRWLPLTJOZCH-GFCCVEGCSA-N 322.413 -0.688 0 50 DBAA COCC[C@@]1(CO)CCCN(CC(=O)N2CCOCC2)C1 91452128 DLPULMQRHVAFCE-HNNXBMFYSA-N 300.399 -0.044 0 50 DBAA COC(=O)CN[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 100566641 ISKUCXCCXDIVRI-NSHDSACASA-N 320.301 -0.132 0 50 DBAA Cc1nn(C)c(C(=O)N2CCNC(=O)[C@@H]2CCO)c1Cl 216223772 VEYCASDMFILNKG-QMMMGPOBSA-N 300.746 -0.295 0 50 DBAA C[C@@H]1CN(S(=O)(=O)N2C[C@H](C(N)=O)CC[C@H]2C)C[C@@H](C)O1 248112158 RFTHEZPDTVESIR-DDHJBXDOSA-N 319.427 -0.074 0 50 DBAA CN(CC(=O)N1CCN(c2nc[nH]n2)CC1)Cc1ccccn1 299781423 WXDLFVHRDOQWJZ-UHFFFAOYSA-N 315.381 -0.020 0 50 DBAA O=C([C@H]1COCCN1CC(F)F)N1CCC[C@H](OCCO)C1 330786006 UWWFMPJTNPOPOC-NWDGAFQWSA-N 322.352 -0.048 0 50 DBAA Cn1c(C(=O)Nc2ncc3c(n2)CCC3)cc(=O)n(C)c1=O 2100482759 WZLRNOMJOBKMKE-UHFFFAOYSA-N 301.306 -0.385 0 50 DBAA CCn1ncc(C(=O)NC)c1NC(=O)CCNS(C)(=O)=O 2356167122 SZMDYSBYYQRBQY-UHFFFAOYSA-N 317.371 -0.860 0 50 DBAA CC(C)Cn1cnc2c(=O)[nH]c(N3CCOCC3)nc(=O)c21 20351029 QQHADIDMTILMNX-UHFFFAOYSA-N 305.338 -0.028 0 50 DBAA NC(=O)CN1CCC(n2nccc2NC(=O)[C@@H]2CCOC2)CC1 67974783 RAFSQZPPJXLPSA-LLVKDONJSA-N 321.381 -0.020 0 50 DBAA Cc1nc(CC(=O)N2C[C@]34CNC(=O)[C@]3(CNC4=O)C2)cs1 72433054 MIPIZXPPSSADIY-KBPBESRZSA-N 320.374 -0.931 0 50 DBAA CCNC(=O)CN1CCN(Cc2cnc(N(C)C)nc2)CC1 216544148 UZNPNYQHIBLMCC-UHFFFAOYSA-N 306.414 -0.204 0 50 DBAA CCOc1ccccc1NC(=O)CN1C[C@@H](O)C[C@H]1C(N)=O 239352064 AAYIMDJRFLPSIY-JQWIXIFHSA-N 307.350 -0.056 0 50 DBAA NC(=O)COCC(=O)N1CCCO[C@@H](CN2CCCCC2)C1 826837608 WAMBLHRXPJGUII-ZDUSSCGKSA-N 313.398 -0.408 0 50 DBAA NC(=O)[C@@]1(N2CCN(Cc3ccc(CO)cc3)CC2)CCOC1 886093380 GIQQFHPLGGHMNV-QGZVFWFLSA-N 319.405 -0.059 0 50 DBAA OC[C@H]1O[C@@H](n2cnc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O 6536814 OZOLTYAOBSJCJL-LHNIVKCTSA-N 318.289 -0.302 0 50 DBAA Cc1cn(CC(=O)N[C@@H](c2nccn2C)C2CC2)c(=O)[nH]c1=O 223425877 QEOINMLSWCRXHQ-GFCCVEGCSA-N 317.349 -0.154 0 50 DBAA COc1cn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)cc1=O 253402033 FZNPFTODUMBCAI-JTQLQIEISA-N 314.363 -0.531 0 50 DBAA CN(CC(=O)O)S(=O)(=O)c1ccc(CS(C)(=O)=O)cc1 261878853 RNNWFLUQGVFZEK-UHFFFAOYSA-N 321.376 -0.064 0 50 DBAA COC(=O)c1cn(CCNc2ncnn2C)cc2c(=O)[nH]nc1-2 263587774 LCBSVBPUTUGJKG-UHFFFAOYSA-N 317.309 -0.297 0 50 DBAA CCN1CCN(C(=O)CN2CCCC[C@H](O)C2=O)[C@H](C)C1=O 606444816 HCOLATLRMYYCHG-NEPJUHHUSA-N 311.382 -0.561 0 50 DBAA O=C(NS(=O)(=O)N1CCOCC1)c1ccc2c(c1)CCO2 750729552 ABWPHVVFQRWJGN-UHFFFAOYSA-N 312.347 -0.072 0 50 DBAA CSCC[C@@H](CO)NC(=O)Cc1c(C)nc(O)nc1O 952983620 PROKYBRYTXSQKK-QMMMGPOBSA-N 301.368 -0.031 0 50 DBAA C[C@H](O)CN1CCN(C[C@H](O)COC[C@H]2CCCO2)C[C@H]1C 247022519 CUDLAHRIXPVFLV-FXUDXRNXSA-N 316.442 -0.070 0 50 DBAA Cn1ncc(C(=O)NCCc2nc(=O)o[nH]2)c1Br 392184963 PPZBJNPZJCJIHF-UHFFFAOYSA-N 316.115 -0.169 0 50 DBAA CN(C)C/C=C/C(=O)NC[C@@H]1CCC[C@H]1NS(C)(=O)=O 492140645 QQIJEUTVBUAKHN-JZUADKBYSA-N 303.428 -0.062 0 50 DBAA CN1C[C@@H]2CCC[C@H]1CN(S(=O)(=O)N1CCOCC1)C2 823806676 FBEHJSCTTAEFKA-STQMWFEESA-N 303.428 -0.021 0 50 DBAA Cc1noc(C)c1CN1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529189178 JOFOZONFDOOGBP-AAEUAGOBSA-N 317.411 -0.024 0 50 DBAA CN(C)CC[C@@H](NC(=O)N1CC[C@](O)(C(N)=O)C1)C(C)(C)C 1615057291 RITGGAMJITVFFE-IAQYHMDHSA-N 314.430 -0.016 0 50 DBAA Cc1nc2c(c(=O)n1C)CN(C(=O)[C@@H]1CN(C)CC[C@@H]1O)C2 2100477170 LUTUJLUYAFGLHM-YPMHNXCESA-N 306.366 -0.756 0 50 DBAA Cc1cnccc1-n1nc(CC(N)=O)nc1C[C@H]1CCC(=O)N1 2356163688 NPPLJZHWTOZCFX-SNVBAGLBSA-N 314.349 -0.180 0 50 DBAA Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)NCc1ccccc1 1069211 QCDXCYSNJHJLAP-UHFFFAOYSA-N 313.317 -0.260 0 50 DBAA CC(=O)N[C@@H](C)C(=O)N1CCCN(Cc2noc(C)n2)CC1 110947091 FQEZVUUQVMOAQW-JTQLQIEISA-N 309.370 -0.063 0 50 DBAA COCC(=O)N1CCN(C)C[C@@H]1C(=O)N(C)Cc1nc(C)c[nH]1 219813552 WIPRVHIFDGXXQS-GFCCVEGCSA-N 323.397 -0.534 0 50 DBAA CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1ccc(=O)[nH]n1 221667799 HXWIAFBWBXOKRA-VIFPVBQESA-N 314.367 -0.686 0 50 DBAA COc1cncc(S(=O)(=O)NCCc2nc(=O)o[nH]2)c1 290077617 GPKKDSQOWKLWND-UHFFFAOYSA-N 300.296 -0.713 0 50 DBAA CS[C@H](C)CC(=O)N1Cc2nnc(O)n2C[C@@H]1C(=O)O 579479391 ODYZNAZGLHXPQN-RNFRBKRXSA-N 300.340 -0.079 0 50 DBAA COCCN1CC[C@@H](CN(C)C(=O)CN2CCN(C)C2=O)C1 584884682 ZSWAPQSYXCNKSA-ZDUSSCGKSA-N 312.414 -0.220 0 50 DBAA CN(C)C(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1 585110572 MSIVATPIRSJQJL-UHFFFAOYSA-N 312.417 -0.742 0 50 DBAA C[C@H]1CCCN(S(=O)(=O)N2C[C@@H](O)[C@H](n3ccnn3)C2)C1 632603052 GKINBOINPZWMQE-QJPTWQEYSA-N 315.399 -0.528 0 50 DBAA CO[C@@H]1COC[C@@H]1NC(=O)NC[C@@H](O)c1c(C)nn(C)c1C 1364291184 FIMFJRUICMJKGI-QJPTWQEYSA-N 312.370 -0.217 0 50 DBAA CNC(=O)[C@@H]1CN(S(=O)(=O)[C@@]2(COC)C[C@@H]2C)CCO1 1615551489 SMRDBIXLXTZDLM-JBLDHEPKSA-N 306.384 -0.812 0 50 DBAA CN1C(=O)NC2(CCN(C(=O)NCc3cncn3C)CC2)C1=O 1684833243 ANKLZXGNDFFZQX-UHFFFAOYSA-N 320.353 -0.354 0 50 DBAA CN(CC(=O)N1CCCC1)C(=O)NC[C@@]1(C(=O)O)CCOC1 1875291463 AEBIAXITXNKGQB-AWEZNQCLSA-N 313.354 -0.259 0 50 DBAA Cc1cn([C@@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O 1610270 WVNRRNJFRREKAR-YUMQZZPRSA-N 306.211 -0.368 0 50 DBAA CN1CCN(C(=O)C2CCN(S(=O)(=O)N(C)C)CC2)CC1 22874241 XKIRJEXTWVOUTG-UHFFFAOYSA-N 318.443 -0.721 0 50 DBAA CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(C)CC2)C1 25767277 FQKWNELKAHTMAR-LBPRGKRZSA-N 303.428 -0.178 0 50 DBAA O=C(C1CC1)N1CCN(Cc2ncc[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 72424390 JDIBUWRBHHCREH-NWDGAFQWSA-N 324.406 -0.371 0 50 DBAA Cc1cc(C)n(C2CN(C(=O)CC[C@H]3NC(=O)NC3=O)C2)n1 91416483 HDGFIZYBSUTDHE-LLVKDONJSA-N 305.338 -0.129 0 50 DBAA Cn1nnnc1SCCNC(=O)[C@H]1CC(=O)N(C2CC2)C1 91526470 KNMJYVVJIHYVAV-QMMMGPOBSA-N 310.383 -0.571 0 50 DBAA CC(C)n1cnnc1CCNC(=O)CN1C(=O)NC(C)(C)C1=O 221187799 SDXXJPPHRLCPCG-UHFFFAOYSA-N 322.369 -0.152 0 50 DBAA C[C@H](Cn1cncn1)C(=O)N1CCCN(CC(=O)N(C)C)CC1 299756859 JNGFOOARJXPOBU-CYBMUJFWSA-N 322.413 -0.463 0 50 DBAA O=C([C@H]1CC(=O)N(C2CC2)C1)N1CCN(Cc2nc[nH]n2)CC1 652903667 HUWDPVRVODCNHJ-NSHDSACASA-N 318.381 -0.540 0 50 DBAA CC(=O)N1CC(C)(C)OC2(C1)CN([C@H](C)c1nnnn1C)C2 952893772 JIEZLQAVWRWGMA-SNVBAGLBSA-N 308.386 -0.017 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccccn2)C[C@H]1O 1529158343 ACTWPBCXMWKWTG-CMPLNLGQSA-N 313.379 -0.594 0 50 DBAA O=S(=O)(NCC1CC1)c1ccc(N2C[C@@H]3C[C@@]3(CO)C2)nn1 1615045821 FQDWLHXCLOLHLO-FZMZJTMJSA-N 324.406 -0.017 0 50 DBAA Nc1ncnc2c1ncn2[C@@H]1CCN(C[C@@H]2COC(=O)N2)C1 2325826575 GCFMIUGOPWEJNL-RKDXNWHRSA-N 303.326 -0.236 0 50 DBAA CS(=O)(=O)N1CCN(C(=S)NC[C@@H]2CCCO2)CC1 612326 SBPLECACXCZHIM-JTQLQIEISA-N 307.441 -0.383 0 50 DBAA O=C1NC[C@]2(C(=O)O)CN(Cc3ccc(OCCO)cc3)C[C@H]12 215591165 BFPQGSYIRSORMK-CJNGLKHVSA-N 320.345 -0.310 0 50 DBAA Cn1c(Cn2cccn2)nnc1[C@H]1C[C@H](NC(=O)CCO)C1 244574886 CTAVNHIRSUEOJK-XYPYZODXSA-N 304.354 -0.196 0 50 DBAA O=C(c1n[nH]c2c1COCC2)N1CCc2[nH][nH]c(=O)c2CC1 244594032 DFIMVJNDMYENFP-UHFFFAOYSA-N 303.322 -0.260 0 50 DBAA COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)cn1 244716040 LHEPFUVLHBVABL-QWRGUYRKSA-N 318.333 -0.739 0 50 DBAA O=C(C1CC1)N1CCN(Cc2ncc[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21 247825999 JDIBUWRBHHCREH-NEPJUHHUSA-N 324.406 -0.371 0 50 DBAA NC(=O)c1nc(CN2CC[C@@H]3OCc4cnnn4[C@H]3C2)no1 299760559 HRFOZBUIMKHOJF-IUCAKERBSA-N 305.298 -0.894 0 50 DBAA CS[C@@H](C)CNC(=O)N1CCO[C@H](CN(C)CC(N)=O)C1 337776364 XXDRIVWBFIHQAI-WDEREUQCSA-N 318.443 -0.435 0 50 DBAA CCC(CC)(C(=O)O)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1OC 663127512 MKWIIUWJDMTOQL-RKDXNWHRSA-N 307.368 -0.194 0 50 DBAA COC(=O)N[C@H](C)C(=O)NCC1(N(C)C)CCN(C)CC1 670461389 ZQRJRPNKKRPFSY-LLVKDONJSA-N 300.403 -0.127 0 50 DBAA CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)N(C(=O)Cn2cccn2)C1 864290854 IFYKTSZWTSJRNN-GHMZBOCLSA-N 308.338 -0.337 0 50 DBAA O=C(NCCn1ccnn1)[C@H]1CC(=O)N(Cc2ccncc2)C1 952867885 VEVWRFFMOMQDFP-ZDUSSCGKSA-N 314.349 -0.162 0 50 DBAA Cc1nn(CC(=O)N2C[C@@H]3C[C@H]2C(=O)N3)c(=O)c2ccccc12 1857680888 QNFSBANVVOCFGV-GWCFXTLKSA-N 312.329 -0.196 0 50 DBAA CN1CC(=O)N2CCN(C(=O)NCc3ccccc3)C[C@@H]2C1=O 14531750 LMVDXAWREZIBPB-CYBMUJFWSA-N 316.361 -0.119 0 50 DBAA Cc1nnc(SCCNC(=O)C23CNCC2CNC3)s1 65395901 OKASEPRSVIKBEI-UHFFFAOYSA-N 313.452 -0.136 0 50 DBAA CC(C)(C)OC(=O)N1CC[C@@H](NN)C[C@@H]1OC(=O)C(=O)O 328578036 LRADDXSGZQUBNM-SFYZADRCSA-N 303.315 -0.197 0 50 DBAA Nc1n[nH]c(CNC(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)n1 534660540 LDRMHEZUURPHKA-JTQLQIEISA-N 321.385 -0.069 0 50 DBAA O=C1CN(c2ccc(C(=O)N[C@H]3CCNC[C@@H]3O)cc2)C(=O)N1 1565516911 PVMSKTRHMQUPQX-RYUDHWBXSA-N 318.333 -0.805 0 50 DBAA COCc1nc2n(n1)C[C@@H](NC(=O)c1cn(C)nc1OC)CC2 1875270213 PSLPIAKSVNUDRA-VIFPVBQESA-N 320.353 -0.089 0 50 DBAA NCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 40404778 WYIGFEKILOYHCT-SNVBAGLBSA-N 316.317 -0.542 0 50 DBAA in-vitro CN1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1C(=O)O 67908021 ITXAZSIYROTFIL-NSHDSACASA-N 304.306 -0.303 0 50 DBAA C[C@]1(O)CCN(C(=O)c2nc3ccccc3[nH]c2=O)C[C@@H]1O 96151631 UVQSJXQQARIPGE-NHYWBVRUSA-N 303.318 -0.119 0 50 DBAA CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2cnn3cccnc23)C1 331657508 WQAKLCAKXLFTJW-SNVBAGLBSA-N 323.378 -0.117 0 50 DBAA CN1CCN(C(=O)CCN2CCN(c3ncns3)CC2)CC1 408522900 DVQBVPJNEQCWJZ-UHFFFAOYSA-N 324.454 -0.176 0 50 DBAA COc1cccc(OC[C@H](O)CNC(=O)CN(C)C(N)=O)c1 426510886 SBDJVFAGTFMMIP-SNVBAGLBSA-N 311.338 -0.438 0 50 DBAA CC[C@@H](OC)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 584892038 RXGHQXWTMQPFOX-GFCCVEGCSA-N 319.427 -0.104 0 50 DBAA CC(C)[C@H]1C(=O)NCCN1C[C@@H](O)CC1(O)CCOCC1 630036452 IUXGPNLYIRKOPO-STQMWFEESA-N 300.399 -0.265 0 50 DBAA CCn1nc(C)c(NC(=O)CN2C[C@@H]3CNC[C@]3(CO)C2)c1C 1772804658 CLIOXUKEUXBXGJ-XJKSGUPXSA-N 321.425 -0.028 0 50 DBAA Cc1nnc(N2CCN(C(=O)c3cc(O)nn3C)CC2)n1C 1875294958 YZWVDJOHVBJEIB-UHFFFAOYSA-N 305.342 -0.475 0 50 DBAA COCc1ccc(C(=O)NC[C@]2(CO)COC[C@@H](C)N2C)[nH]1 1875403447 XSYBSMGIWYLHGD-ABAIWWIYSA-N 311.382 -0.028 0 50 DBAA Cc1nc(NCCNS(C)(=O)=O)cc(N2CCOCC2)n1 36708079 FOBGJAQNPRHZAJ-UHFFFAOYSA-N 315.399 -0.417 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCCc1ccc2c(c1)OCO2 61082990 QDMSAXZKTBTPKU-UHFFFAOYSA-N 305.290 -0.374 0 50 DBAA O=C(Cn1cnc2ccccc2c1=O)N1CCOC[C@H](O)C1 77458209 XQMHAVYHXHXPQE-LLVKDONJSA-N 303.318 -0.384 0 50 DBAA Cn1ccc(CN2CCO[C@H](CNc3nccn(C)c3=O)C2)c1 328655392 YHRSMWFBENQIHS-CQSZACIVSA-N 317.393 0.432 0 50 DBAA CC(=O)c1cn(CC(=O)N2CCNC(=O)[C@H]2CC(C)C)nn1 331332961 PFOVGZMAFBMORC-GFCCVEGCSA-N 307.354 -0.146 0 50 DBAA CNS(=O)(=O)N1CCN(C(=O)[C@H]2CCc3cccnc32)CC1 333333888 ADPOPYUCLOMPKU-LBPRGKRZSA-N 324.406 -0.280 0 50 DBAA Cc1nc(N)sc1C(=O)N[C@H]1COC[C@@H]1N1CCOCC1 534662573 TZFXUVCZAKESSU-UWVGGRQHSA-N 312.395 -0.137 0 50 DBAA C[C@@H](CS(C)(=O)=O)N1CCC(=O)N(CCN(C)C)CC1 823698124 FUMKDFIOHDGXMD-LBPRGKRZSA-N 305.444 -0.485 0 50 DBAA CNC(=O)CCOC1CN(C(=O)c2ccnc3[nH]ncc23)C1 2325898606 NUEFFCGBMIUDJB-UHFFFAOYSA-N 303.322 -0.065 0 50 DBAA Cc1ncc(S(C)(=O)=O)c(N2C[C@H]3COC[C@@]3(CO)C2)n1 2356158305 HIYSMYNBEOWCNI-GWCFXTLKSA-N 313.379 -0.366 0 50 DBAA COCCOCCOCCNCCOCCOCCOC 33506597 NBTVYAUPXIBYLV-UHFFFAOYSA-N 309.403 -0.065 0 50 DBAA in-vitro CN1CC23CN(C)CC2(C1)CN(Cc1cc2n(n1)CCNC2)C3 72134639 ZWVGHAXJCNVGFG-UHFFFAOYSA-N 316.453 -0.335 0 50 DBAA O=C(CN1CC[C@H]2OCc3cnnn3[C@H]2C1)N1CCOCC1 299799585 TVZFXAXHUAHHND-QWHCGFSZSA-N 307.354 -0.718 0 50 DBAA CNS(=O)(=O)CC(=O)N[C@@H]1COc2ccc(F)cc2C1 366456294 FPWAMGZTPMLDEM-JTQLQIEISA-N 302.327 -0.205 0 50 DBAA CO[C@@]1(C(=O)NS(=O)(=O)c2c(N)noc2C)CCOC1 408476497 LVBXUMLMGDMNSR-JTQLQIEISA-N 305.312 -0.824 0 50 DBAA C[C@H]1CN(C)C[C@H](C(=O)N2CCc3c(O)nc(O)nc3C2)O1 1875306863 DVMCAQZURFVTGD-GZMMTYOYSA-N 308.338 -0.508 0 50 DBAA C[C@@H](CNC(=O)c1ccc(-n2cncn2)cn1)c1nc(=O)o[nH]1 2325849902 DYEJSXMTWBPGKP-QMMMGPOBSA-N 315.293 -0.128 0 50 DBAA O=S(=O)(c1cccc2c1OCCO2)N1C[C@H](O)C[C@@H](O)C1 2356136895 ALNSSUZYQFSLCZ-NXEZZACHSA-N 315.347 -0.426 0 50 DBAA CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1NC=O 230097100 SEOUOOVGJTUWCA-ULXLPNHUSA-N 309.318 -0.053 0 50 DBAA COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@H](C)C(=O)O 262426508 HPQCOOUXFOKSMK-ZCFIWIBFSA-N 302.308 -0.455 0 50 DBAA Cc1ccccc1CNC(=O)CN1CCC[C@@](O)(C(N)=O)C1 286326547 WGCBFSADCICLLI-INIZCTEOSA-N 305.378 -0.077 0 50 DBAA CC(C)C[C@H]1C(=O)NCCN1C(=O)CCn1ncn(C)c1=O 294830705 HCCGEGLIKQRMFX-NSHDSACASA-N 309.370 -0.655 0 50 DBAA COCC[C@@H](NC(=O)CN1C(=O)COc2ccccc21)C(N)=O 343310599 XHCKMAGVPTYCEF-SNVBAGLBSA-N 321.333 -0.581 0 50 DBAA O=C1CN(C(=O)CN2CC[C@@H](Cc3ccncc3)C2)CCN1 368611670 HDBOAMATUVQAOV-AWEZNQCLSA-N 302.378 -0.096 0 50 DBAA COCC(=O)N(C)CCOc1ccc(S(N)(=O)=O)cc1F 424061790 TVBCHNCZUQVPGG-UHFFFAOYSA-N 320.342 -0.043 0 50 DBAA O=C(Cn1cnnn1)N[C@H]1CCCN(C(=O)c2ccco2)C1 827864791 YHKQDYNAEMGFPN-JTQLQIEISA-N 304.310 -0.313 0 50 DBAA COc1nn(C)cc1NC(=O)[C@@H]1CC(=O)N(C2CN(C)C2)C1 952888229 NWKJZYXCYKQHOO-SECBINFHSA-N 307.354 -0.470 0 50 DBAA CC(C)CN1CCN(CC(=O)N2CCNCC2)C[C@@H]1CCO 1529099683 DUTDRHPBOGLATQ-HNNXBMFYSA-N 312.458 -0.557 0 50 DBAA Cn1cc([C@H]2CN(CCn3cncn3)C[C@H]2CC(=O)O)nn1 1565512387 SOSXLVKVKHJTFA-MNOVXSKESA-N 305.342 -0.403 0 50 DBAA CN(CC(=O)O)[C@@H]1CN(C(=O)c2cc(Cl)cn2C)C[C@H]1O 328602742 CRYUIJUOWFIULL-GHMZBOCLSA-N 315.757 -0.120 0 50 DBAA O=C(NC[C@@H]1C[C@H](F)CN1Cc1ncccn1)c1nc[nH]n1 886044850 DZAWYKULOUUCGX-UWVGGRQHSA-N 305.317 -0.063 0 50 DBAA Cn1cccc1C(=O)NC[C@@H](CN)NC(=O)c1cccn1C 888096528 HQJNZPIETJEDRW-LLVKDONJSA-N 303.366 -0.149 0 50 DBAA COC[C@H]1[C@@H](NC(=O)Cn2ccc(O)nc2=O)[C@H]2CCO[C@H]21 1074616514 MIMYPRRQOLUYBI-FIDNZITISA-N 309.322 -0.885 0 50 DBAA CN1CCNC(=O)[C@H]1CC(=O)NCCc1cnc2ccccn12 72147041 DHVGAPYCLNJONM-CYBMUJFWSA-N 315.377 -0.187 0 50 DBAA COc1cccc2c1OC[C@H](CNC(=O)Cn1nnnc1N)C2 95372866 YMZUBKLMLNDAMP-VIFPVBQESA-N 318.337 -0.369 0 50 DBAA O=C(Cc1nc2ccccc2o1)N1CCN(CCO)C[C@@H](O)C1 97413408 CKCBYTWZLZGSJP-GFCCVEGCSA-N 319.361 -0.132 0 50 DBAA O=C(CN(CCO)CC(F)F)N1CCN(C(=O)C2CC2)CC1 193395947 UGNOWWNHFUTENI-UHFFFAOYSA-N 319.352 -0.373 0 50 DBAA CNC(=O)c1noc(CN2CCN(C(=O)C3CCC3)CC2)n1 244712696 KURIKPUHDSLFIX-UHFFFAOYSA-N 307.354 -0.127 0 50 DBAA NC(=O)c1ccc(C(=O)NC[C@@H]2CN3CCCN2CC3)cc1 328589866 LPCFXPRAASZOQL-CQSZACIVSA-N 302.378 -0.095 0 50 DBAA COc1cnc(C(=O)NCC2(OCCO)CCOCC2)nc1 353062020 HWMQJZICJASJSB-UHFFFAOYSA-N 311.338 -0.227 0 50 DBAA COCCN1CC[C@H](CN(C)C(=O)Cc2cc(O)nnc2O)C1 584895372 NQEUHDQRDDIUQR-LLVKDONJSA-N 324.381 -0.143 0 50 DBAA CN1CCO[C@@H](C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)C1=O 585121927 GKBIKWXNGZEHEJ-QWHCGFSZSA-N 323.393 -0.392 0 50 DBAA CN1CC(N2C[C@H](C(=O)NCCc3cncn3C)CC2=O)C1 952887755 IPFXTRSIPZSDCD-LLVKDONJSA-N 305.382 -0.759 0 50 DBAA C[C@]1(O)CCN(C(=O)c2nc(=O)c3ccccc3[nH]2)C[C@H]1O 1565513732 WYKXKBBIESMWGE-ABAIWWIYSA-N 303.318 -0.119 0 50 DBAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3c(c2)nnn3C)CN1C 65492938 XSRXYPCKXFYRPV-MFKMUULPSA-N 317.349 -0.056 0 50 DBAA CN(C)CCN1C[C@@H](c2nc(CN3CCOCC3)no2)CC1=O 96166614 FQWKGCKMYRRLCO-LBPRGKRZSA-N 323.397 -0.221 0 50 DBAA CN1CCO[C@@H]2CN(C(=O)CCC(=O)N3CCOCC3)C[C@H]21 329925871 KEYPHLZASOXFTH-CHWSQXEVSA-N 311.382 -0.833 0 50 DBAA CC(=O)N1CCN(S(=O)(=O)[C@@H](C)C(=O)N(C)C)C(C)(C)C1 408453746 STSITZTVKHPCEO-JTQLQIEISA-N 319.427 -0.264 0 50 DBAA CC[C@@H]1C(=O)NCCCN1C(=O)Cn1nc2ccccn2c1=O 886509714 ZNAOJFJESFHUMK-LLVKDONJSA-N 317.349 -0.377 0 50 DBAA Cn1ccc(C(=O)NC[C@H]2CCN(C(=O)c3ncn(C)n3)C2)n1 982723082 JFHDQXJCEQQZMN-SNVBAGLBSA-N 317.353 -0.559 0 50 DBAA COC(=O)N1CCCC[C@@H]1C(=O)N1C[C@H]2[C@H](C1)C2(CO)CO 1772704572 UUIZQCCYZPKSRV-SDDRHHMPSA-N 312.366 -0.334 0 50 DBAA O=C(CCC[C@@H]1NC[C@@H]2CNC[C@H]1C2)NCCn1cncn1 2100537726 SFRKUEFKYDYFDY-MJBXVCDLSA-N 306.414 -0.238 0 50 DBAA C[C@H](NC(=O)Cn1cnnn1)c1nc(-c2ccccn2)no1 223747777 OVJWGXAVXWHJAV-QMMMGPOBSA-N 300.282 -0.005 0 50 DBAA CNS(=O)(=O)c1ccc(C(=O)NC2CC(N(C)C)C2)cn1 818026538 QNEIWPCNZAPMDW-UHFFFAOYSA-N 312.395 -0.188 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3ncc(C)o3)C2)C1 888097764 OHRFLQRFBBJECE-VIFPVBQESA-N 306.322 -0.598 0 50 DBAA CS(=O)(=O)CCC(=O)NC[C@@H](O)CN1CCCCCC1 952985369 BCYMLUPZLYHHDF-GFCCVEGCSA-N 306.428 -0.226 0 50 DBAA CN(C)S(=O)(=O)CCCN1C[C@H]2COCC[C@@]2(C(=O)O)C1 1772954496 YXROSSHIENHQGM-WCQYABFASA-N 320.411 -0.309 0 50 DBAA CC(C)N1C[C@@H](NC(=O)Cn2ncn3nccc3c2=O)CC1=O 1776002422 YLWNYKVLMPJHAU-JTQLQIEISA-N 318.337 -0.984 0 50 DBAA O=C(c1ccc(-n2cnnn2)cc1)N1C[C@H]2COC[C@@]2(CO)C1 2356169943 NDSHJGBBWOWTKD-WFASDCNBSA-N 315.333 -0.257 0 50 DBAA CCOC(=O)c1coc(N2C[C@H](O)[C@@H](N3CCOCC3)C2)n1 72157195 JJUMDPORCFHCAP-RYUDHWBXSA-N 311.338 -0.267 0 50 DBAA O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3cccnc3)CC2)N1 91594285 MOCDMUMSDFCTSR-GFCCVEGCSA-N 317.349 -0.282 0 50 DBAA C[C@@H](NC(=O)C1CCN(C)CC1)c1nnc2n1CCNCC2 299755424 CLJFYVDGSHHEQP-LLVKDONJSA-N 306.414 -0.057 0 50 DBAA CNC(=O)c1ccc(N[C@H]2CCO[C@@H]2c2ccnn2C)nn1 424095954 OODQRAVEFNTMGV-ZANVPECISA-N 302.338 0.512 0 50 DBAA CCn1nccc1NC(=O)C[C@@H]1CS(=O)(=O)CCN1C 644276596 ITDKTOVUEOWRCZ-SNVBAGLBSA-N 300.384 -0.040 0 50 DBAA CN1C[C@@H]2CCC[C@H]1CN(C(=O)CCNS(C)(=O)=O)C2 670460151 TVXAEPYJFFDVPJ-RYUDHWBXSA-N 303.428 -0.132 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cc(C)ncn3)C2)C1 685943330 ZALZXQBUUHQVNK-JTQLQIEISA-N 317.349 -0.796 0 50 DBAA CN(C)CC1(O)CCN(CCN2CCCS2(=O)=O)CC1 710606378 HNXNRZGKDDNFOU-UHFFFAOYSA-N 305.444 -0.590 0 50 DBAA CC(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)CCc1ccnn1C 1565506268 XQRCZKPDDVVFOU-ATGSNQNLSA-N 306.366 -0.239 0 50 DBAA Cc1cnn(CCC(=O)N[C@H]2CCOC[C@@H]2OCC(N)=O)c1 1565512858 WQTGOZUBNKUXGH-RYUDHWBXSA-N 310.354 -0.643 0 50 DBAA COCC[C@@H](CO)NC(=O)CNc1ncnc(Cl)c1N 1615547760 DEGGMFNGPFEFPB-ZETCQYMHSA-N 303.750 -0.362 0 50 DBAA CO[C@H]1CCNC[C@H]1NC(=O)c1cnc2ccccn2c1=O 1615722414 YYBSXPXWVSWAEP-NEPJUHHUSA-N 302.334 -0.199 0 50 DBAA O=C(Nc1cnc(N2CCNCC2)nc1)[C@]12CC[C@H]1CNC2 1775601211 SUACLLLQYDJYHG-NHYWBVRUSA-N 302.382 -0.176 0 50 DBAA CN(C)S(=O)(=O)CCCN1C[C@@H]2CCOC[C@]2(C(=O)O)C1 1857668774 UEITUBHWTDFNSY-WCQYABFASA-N 320.411 -0.309 0 50 DBAA COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCn1c(C)cc(C)nc1=O 55270285 HUZRSYRLVRVVNY-NEPJUHHUSA-N 323.349 -0.615 0 50 DBAA CS(=O)(=O)NCCC(=O)N1C[C@H](c2ccccc2)[C@@H](N)C1 91574501 DZJJNJAVBOLPMS-OLZOCXBDSA-N 311.407 -0.121 0 50 DBAA Nc1cc(N2CCN(C(=O)C3CCOCC3)C[C@H](O)C2)ncn1 97547659 LQUIOHFOIGMUMF-GFCCVEGCSA-N 321.381 -0.505 0 50 DBAA COC(=O)[C@@H]1C[C@H](O)CCN1C(=O)CN1C[C@H](C)O[C@H](C)C1 247859773 VWKKSJOLPMUTSN-XQHKEYJVSA-N 314.382 -0.380 0 50 DBAA Cc1ccn(C[C@@](C)(O)C(=O)N2CC(n3ccnn3)C2)c(=O)c1 365751145 AUCYLAZWSAJGON-OAHLLOKOSA-N 317.349 -0.417 0 50 DBAA Nc1nc(C2CC2)ncc1C(=O)N1CCN2CCOC[C@H]2C1 376969091 QRRDSBKSZBYNHO-LLVKDONJSA-N 303.366 0.093 0 50 DBAA COCC(=O)N1[C@H](C)SC[C@@H]1C(=O)NCCC(=O)OC 585088238 QHLKQBCZGJNKLI-DTWKUNHWSA-N 304.368 -0.398 0 50 DBAA Cn1cc(O[C@@H]2CN(S(=O)(=O)c3ccoc3)C[C@H]2O)cn1 625320956 XZPGHZRMVXEWNC-VXGBXAGGSA-N 313.335 -0.174 0 50 DBAA CN(C(=O)[C@H]1CCc2nnnn2CC1)C1(C(N)=O)CCCC1 651583132 XIGWHKMRTDWELX-JTQLQIEISA-N 306.370 -0.118 0 50 DBAA CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@@H]2CCOC2)CCO1 681943713 NTVPHAGIBINUKS-NEPJUHHUSA-N 314.338 -0.817 0 50 DBAA CC(=O)OCCN1C=C(S(C)(=O)=O)C2=NCCCN2C1=O 820598470 YUWUBXFHJUICIJ-UHFFFAOYSA-N 315.351 -0.025 0 50 DBAA CN(C)S(=O)(=O)NC[C@@H](c1ccccn1)N1CCOCC1 823724807 ZLMPVOIRLOZRJA-ZDUSSCGKSA-N 314.411 -0.149 0 50 DBAA CCc1nc(CN2CCN([C@@]3(C(=O)O)CCOC3)CC2)no1 886071801 KQRLCLRIXQJLDJ-AWEZNQCLSA-N 310.354 -0.007 0 50 DBAA CN(C)c1cncc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1 1193810535 IJSKFNHPTBRMKE-UHFFFAOYSA-N 312.395 -0.135 0 50 DBAA Cn1nc2n(c1=O)C[C@H](C(=O)N=c1[nH]oc3ncccc13)CC2 2356164308 OAALRTWXNLTKEU-MRVPVSSYSA-N 314.305 -0.259 0 50 DBAA CCCc1cc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OC)[nH]n1 31649593 MAXMZXSTUQJOBW-NSHDSACASA-N 308.338 -0.134 0 50 DBAA CCOCCn1c(=O)[nH]c2cc(C(=O)NCCC(N)=O)ccc21 77407771 YIGNGELSEQONSG-UHFFFAOYSA-N 320.349 -0.029 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)N2CCC(n3cnnc3)CC2)C1 91445194 BAMYLCLXKFHEPR-LBPRGKRZSA-N 320.397 -0.361 0 50 DBAA COC[C@@H]1[C@@H](NS(=O)(=O)c2cn(C)cn2)[C@@H]2CCO[C@@H]21 222395429 JKRNJLJTGOXJFF-QCMRWSPLSA-N 301.368 -0.252 0 50 DBAA CN1CCC[C@H]1C(=O)N1CCN(Cc2ncnn2CCF)CC1 241157311 JWRKXWUSRJZFDM-ZDUSSCGKSA-N 324.404 -0.014 0 50 DBAA COc1ccc([C@@H](O)C(=O)NCCCN2CCNC(=O)C2)cc1 299782003 IPZMZNIMVUDIAC-OAHLLOKOSA-N 321.377 -0.333 0 50 DBAA CCN1CCN(C(=O)Cn2ncn(C)c2=O)C[C@H]1c1ncc[nH]1 328632797 SEYXEZOEJWWLAO-NSHDSACASA-N 319.369 -0.790 0 50 DBAA O=C1CC[C@@H](NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)C(=O)N1 332729028 IKFCUWQZOQUUMR-GXSJLCMTSA-N 307.350 -0.301 0 50 DBAA O=C(Cn1nnn(C2CC2)c1=O)NC(=O)NCC(F)(F)F 351898332 JVBFNKDUELYUJR-UHFFFAOYSA-N 308.220 -0.837 0 50 DBAA COc1ccnc(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)n1 1616077876 IESBKTBAXSXCJO-ZJUUUORDSA-N 316.383 -0.826 0 50 DBAA Cc1cn(CCNC(=O)Cn2nc(C)nc2[C@@H](N)C(C)C)nn1 1857707136 FYXPREFMYUJJLA-ZDUSSCGKSA-N 320.401 -0.041 0 50 DBAA CCN(C(=O)CCc1nc(O)n[nH]1)[C@@H]1CCS(=O)(=O)C1 2100539821 ZTGRPYQJEQYVOA-MRVPVSSYSA-N 302.356 -0.522 0 50 DBAA O=C1NC[C@H]2CN(C(=O)c3ccc(N4CCOCC4)nc3)C[C@@H]12 2356149989 HDIAAANGCAGQKT-QWHCGFSZSA-N 316.361 -0.264 0 50 DBAA NCCn1cc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)nn1 77337584 UYSPEWUROGIKQJ-LBPRGKRZSA-N 308.386 -0.826 0 50 DBAA CO[C@@H]1CN(S(=O)(=O)N2CC[C@H](C)C2)C[C@H]1c1cnn[nH]1 657145317 HLTBERARMRPQDY-JBLDHEPKSA-N 315.399 -0.195 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@]1(C(=O)O)CC1(C)C 663127875 UVTRFWITEARRPQ-SXMVTHIZSA-N 305.352 -0.585 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cc(F)c[nH]3)C2)C1 685941926 JJQUJIRFRDXCMP-QMMMGPOBSA-N 308.313 -0.427 0 50 DBAA Cn1cncc1C(=O)N1CCN([C@]2(C(=O)O)CCOC2)CC1 886078331 WFSQFXRRKIJBSJ-CQSZACIVSA-N 308.338 -0.578 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc3n(c2)CCOC3)N1C 1875402435 GODTYLVYBFRKJB-WBMJQRKESA-N 323.393 -0.170 0 50 DBAA Nc1nccc(N2CCN[C@H](C(=O)NCc3ccccn3)C2)n1 72146831 UQWWNUZACXTGMM-LBPRGKRZSA-N 313.365 -0.452 0 50 DBAA Cn1c(C(=O)NC[C@H](CO)Cc2ccco2)cc(=O)n(C)c1=O 97675519 DJFASKLGLUQNHQ-SNVBAGLBSA-N 321.333 -0.742 0 50 DBAA CN(C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)[C@H]1CCNC1 179080808 OXTYIWRELSLYRW-NSHDSACASA-N 316.361 -0.100 0 50 DBAA Nc1nnnn1CC(=O)N1CCCO[C@H](CN2CCCCC2)C1 215251994 IFSGPSCWFIVHDZ-GFCCVEGCSA-N 323.401 -0.641 0 50 DBAA O=C1NC[C@@]2(CCCN(C(=O)c3nc4ncccn4n3)C2)O1 215376920 DGBPBFBFAJTCHH-CYBMUJFWSA-N 302.294 -0.161 0 50 DBAA O=C(CN1CCC[C@@H](O)C1)NCc1ccc2[nH]c(=O)[nH]c2c1 216539680 XRGZJNCOGFYKHV-LLVKDONJSA-N 304.350 -0.071 0 50 DBAA Cc1noc2ncnc(N3CCN(CCCO)C[C@@H](O)C3)c12 217896416 ZRTWZFAXPDBRLF-LLVKDONJSA-N 307.354 -0.208 0 50 DBAA COCCn1cncc1CN1CCCN([C@H]2COC[C@@H]2O)CC1 244574914 CTIWEDZUMAPGBS-HOTGVXAUSA-N 324.425 -0.203 0 50 DBAA CN1N=C(C(=O)N[C@H](c2cnn(C)c2)[C@H]2C[C@H](O)C2)CCC1=O 244708333 KRVWCSPTWVJTAU-CHIMOYNISA-N 319.365 -0.044 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCOC[C@H]1c1ncon1 778950188 CBDPBHOBBOFTGM-VHSXEESVSA-N 312.351 -0.109 0 50 DBAA O=C(c1cncnc1O)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13 1857733011 QQLUQBHZIXVELJ-YGRLFVJLSA-N 304.306 -0.254 0 50 DBAA Cc1ncn(C)c1C(=O)N1CCC2(CC1)OCC[C@H](O)[C@@H]2O 2356157498 NQSQYBCGGJDIMU-AAEUAGOBSA-N 309.366 -0.155 0 50 DBAA CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 300715 FSPWOGZQRNEIQD-UHFFFAOYSA-N 304.393 -0.048 0 50 DBAA Cc1nnc([C@H](C)NC(=O)C[C@H]2C(=O)NCCN2C(C)C)[nH]1 20861836 SDBICLSVVCTZFA-ONGXEEELSA-N 308.386 -0.111 0 50 DBAA CCOC(=O)CCNC(=O)N1CCc2c(nc(N)[nH]c2=O)C1 72157650 DWKKXOWBIARIAJ-UHFFFAOYSA-N 309.326 -0.627 0 50 DBAA COc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 77285729 QFGKCCNEHWKCTD-KQYNXXCUSA-N 316.701 -0.900 0 50 DBAA in-vitro CN(C)CCN1C[C@H](c2nc(CN3CCOCC3)no2)CC1=O 96166613 FQWKGCKMYRRLCO-GFCCVEGCSA-N 323.397 -0.221 0 50 DBAA O=C1NC(=O)[C@H](CCC(=O)N2CCC(c3ncn[nH]3)CC2)N1 216279369 CDSRMRANUSFXBX-VIFPVBQESA-N 306.326 -0.501 0 50 DBAA CN(CC(=O)N1CCC[C@H](C(=O)O)C1)C(=O)[C@H]1COCCO1 262214594 QFEHYYHEFQNYPP-WDEREUQCSA-N 314.338 -0.817 0 50 DBAA Cc1cc(N2CC(=O)N(C)C2)nc([C@@H](C)N2CC(=O)N(C)C2)n1 408234339 CHMZZYOWRYAGCW-LLVKDONJSA-N 318.381 -0.187 0 50 DBAA O=C(Cn1cnnc1)N[C@@H]1CCN(Cc2cscn2)C[C@H]1O 426370863 XPGLOUBGLAXCGN-VXGBXAGGSA-N 322.394 -0.514 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)COC3CCCC3)C2)C1 823820310 XVXOTHRAFMHANG-LLVKDONJSA-N 323.393 -0.249 0 50 DBAA O=S(=O)(CCOc1ccc(F)cc1)N[C@H]1CCNC[C@@H]1O 1565508227 XMHLVGRRAGSPGA-STQMWFEESA-N 318.370 -0.153 0 50 DBAA N[C@@H]1C[C@H](C(=O)Nc2cnc(N3CCNCC3)nc2)[C@H]2C[C@H]21 1615549367 VRHNHYIFXCWOQI-QNWHQSFQSA-N 302.382 -0.192 0 50 DBAA COCc1nnc(N2C[C@@H](C(=O)N3CC(O)C3)CC2=O)s1 1857729172 LTWIXJSLVFWRTA-ZETCQYMHSA-N 312.351 -0.760 0 50 DBAA CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O 2571879 RLXSTJVYBMNHEP-UWVGGRQHSA-N 318.443 -0.801 0 50 DBAA Cn1nnnc1SCCNC(=O)c1cnc(C2CC2)[nH]c1=O 91691598 VXMBBOVCXPUZRS-UHFFFAOYSA-N 321.366 -0.307 0 50 DBAA COCC[C@]1(CO)CCCN(C(=O)CNS(C)(=O)=O)C1 92046251 GYIXOZFTWSWCJF-GFCCVEGCSA-N 308.400 -0.827 0 50 DBAA CCN(CC)S(=O)(=O)N1CCN(c2cnn(C)c2)C(=O)C1 175615096 OCDRSRDMXCLVMD-UHFFFAOYSA-N 315.399 -0.345 0 50 DBAA C[C@@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)CCN1 187155526 PNUXXTWNOYFCLO-MRVPVSSYSA-N 324.362 -0.801 0 50 DBAA COc1ccc(S(=O)(=O)N2CCS(=O)(=O)[C@H](C)C2)cn1 282357321 YNBZOUGKZSQMCM-SECBINFHSA-N 320.392 -0.102 0 50 DBAA CC[C@@H](CS(=O)(=O)Nc1ccc(S(N)(=O)=O)nc1)OC 585129352 GTSBTIQVHBOJLR-VIFPVBQESA-N 323.396 -0.104 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)CCc1ncc[nH]1)C2 952848015 FDMHPABDSFXJMG-ABAIWWIYSA-N 306.366 -0.047 0 50 DBAA O=C1CCCN1CC(=O)N1CC[C@@H](O)[C@@]2(CCCNC2=O)C1 1857691251 BXCLYSAJKMTWTL-IAQYHMDHSA-N 309.366 -0.902 0 50 DBAA COC(=O)c1ccc(CNC(=O)CN2C[C@@H](N)C[C@@H](O)C2)o1 1857693082 HICXCNWIESBKTF-VHSXEESVSA-N 311.338 -0.924 0 50 DBAA COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1nc(Cl)n(C)n1 1857704535 WGNSNQFDZNVEEY-ZETCQYMHSA-N 312.717 -0.294 0 50 DBAA CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 4261785 LCCLUOXEZAHUNS-WOUKDFQISA-N 307.310 -0.182 0 50 DBAA in-vitro O=C1NCCN(Cc2ccoc2)[C@@H]1CC(=O)N1CCOCC1 14964817 IIRPSMISBXEZND-CYBMUJFWSA-N 307.350 -0.171 0 50 DBAA CCc1n[nH]c(SCC(=O)NCCNS(C)(=O)=O)n1 55131449 NKLDMELXIVOCEO-UHFFFAOYSA-N 307.401 -0.875 0 50 DBAA CC(=O)NCCN(C(=O)c1cccc(C(N)=O)c1)[C@@H](C)C(=O)O 262176386 DXGKPJDULNXKCB-VIFPVBQESA-N 321.333 -0.163 0 50 DBAA O=C(Cn1nccc1[C@H]1CCCNC1)NCCN1CCOCC1 426623125 WLTRMGRQUFBKEE-AWEZNQCLSA-N 321.425 -0.202 0 50 DBAA C[C@@H]1CN(CCO)CCN1S(=O)(=O)CCn1ccnc1 641542340 CPMGMTZLEDGIRU-GFCCVEGCSA-N 302.400 -0.789 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccc[nH]1 1704297721 DAXDUUYWRNFZDR-ONGXEEELSA-N 301.368 -0.349 0 50 DBAA C[C@@]1(O)CCOC2(CCN(S(=O)(=O)C3CC3)CC2)[C@H]1O 1704358390 KAFUSNVHAYFEHB-NWDGAFQWSA-N 305.396 -0.155 0 50 DBAA Cn1cncc1CN(CCO)C(=O)CCn1ccccc1=O 1772705202 XOCOBHKWLUPQGK-UHFFFAOYSA-N 304.350 -0.007 0 50 DBAA Cc1ccc(OCCN)c(C(=O)N[C@H]2CO[C@@H]3[C@@H](O)CO[C@H]23)c1 1875244132 OBGRSROMBTWHFC-DDHJSBNISA-N 322.361 -0.411 0 50 DBAA CCc1noc(Cn2ncc(N3CCN(C)CC3)cc2=O)n1 20856563 ZWELOGPPIMWSST-UHFFFAOYSA-N 304.354 -0.011 0 50 DBAA CC1=NO[C@](C)(C(=O)N2CCC3(CC2)C(=O)NCCN3C)C1 67725380 NNEDCLYZFAJUOV-AWEZNQCLSA-N 308.382 -0.036 0 50 DBAA O=C(O)[C@H]1CC2(CCN(S(=O)(=O)N3CCCC3)CC2)CN1 91321165 BDTZYJQZVBTMEH-LLVKDONJSA-N 317.411 -0.144 0 50 DBAA Cc1nc(=O)cc(CN2CC[C@@]3(CCCN(CCO)C3=O)C2)[nH]1 91997894 MSEFWYRFSYRWTP-INIZCTEOSA-N 320.393 -0.115 0 50 DBAA COc1cccc(CNC(=O)[C@@H](C)N2CC[C@@](O)(C(N)=O)C2)c1 225409351 KLHCUKOQLVPJSC-BZNIZROVSA-N 321.377 -0.378 0 50 DBAA O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1C[C@H](O)CN1 299744358 SCPCUPDLNSGWHD-JKSUJKDBSA-N 319.405 -0.142 0 50 DBAA Cn1cc([C@@H]2CN(CCS(C)(=O)=O)C[C@@H]2CC(=O)O)nn1 299780347 ACLLZTMBECZOPI-VHSXEESVSA-N 316.383 -0.650 0 50 DBAA CN(C)CCN(C)C1CCN(C(=O)c2cncc(=O)[nH]2)CC1 584898912 XIGWKPRLLCDMDS-UHFFFAOYSA-N 307.398 -0.132 0 50 DBAA Cc1nccc(N2CCN(C(=O)[C@@H]3CCN(C)C3=O)CC2)n1 681360378 BFEATXRNAPSNKN-GFCCVEGCSA-N 303.366 -0.088 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NCC2=CSC3=NCCN23)C1 952854452 AQCRVZZOYSDPFK-SNVBAGLBSA-N 323.422 -0.440 0 50 DBAA CN(C[C@@H](O)CN1CCC[C@@H](N2CCNCC2=O)C1)C1CC1 952877002 KGFZWUSUQQEJAF-HUUCEWRRSA-N 310.442 -0.662 0 50 DBAA Cn1nnc([C@H]2CN(C(=O)c3ccc4c[nH]nc4n3)CCO2)n1 2100482912 GFCYRJHMRFQGME-SNVBAGLBSA-N 314.309 -0.305 0 50 DBAA Cn1c(=O)c2c(ncn2CC(=O)NC2CCCCC2)n(C)c1=O 263593 FQXXUVFUWQGLPR-UHFFFAOYSA-N 319.365 -0.117 0 50 DBAA CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 32917681 QLVKEYNFSXCNAV-UHFFFAOYSA-N 300.292 -0.277 0 50 DBAA NC(=O)c1cccnc1N1CC[C@@H](N2CCOCC2)[C@H](O)C1 71754403 MKTAVLTVSHJEJO-CHWSQXEVSA-N 306.366 -0.548 0 50 DBAA Cn1cnc2cc(C(=O)NC[C@]3(O)CCNC3)ccc2c1=O 72125406 FSODTUIEKUEJHC-HNNXBMFYSA-N 302.334 -0.612 0 50 DBAA CN(C)c1noc(CN2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1 192745562 WMIKWAYFZXMGBJ-LBPRGKRZSA-N 322.413 -0.126 0 50 DBAA Cn1c(=O)[nH]cc(CC(=O)N2CCOC3(CCCC3)C2)c1=O 221204308 JOHJGJXIXLEYMZ-UHFFFAOYSA-N 307.350 -0.212 0 50 DBAA O=C(O)[C@@H]1COCCN1C(=O)c1cccc(-n2cnnn2)c1 268977133 KNWKSJRVWUTSCO-NSHDSACASA-N 303.278 -0.412 0 50 DBAA CNC(=O)CN1C[C@H](COCC(=O)N(C)C)OC(C)(C)C1 330523704 JOPYPBROHQQBTG-LLVKDONJSA-N 301.387 -0.683 0 50 DBAA CN1CCC[C@H]1C(=O)N1CCN(c2nccc(CO)n2)CC1 341660377 ZXHMRUQMADFEDG-ZDUSSCGKSA-N 305.382 -0.288 0 50 DBAA CCc1[nH]nc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2OC)c1C 584895275 SKDMEHWXKFPTSP-NXEZZACHSA-N 301.368 -0.178 0 50 DBAA COCC(=O)N1[C@@H](C(=O)NCCC(=O)OC)CS[C@@H]1C 585088240 QHLKQBCZGJNKLI-RKDXNWHRSA-N 304.368 -0.398 0 50 DBAA COCCn1ccnc1CN1CC[C@]2(C1)CN(C)C(=O)CO2 670433728 UALWMDJHLBLSRK-OAHLLOKOSA-N 308.382 -0.037 0 50 DBAA CCc1cc(C(=O)N2CCN([C@@]3(C(=O)O)CCOC3)CC2)n[nH]1 886097216 VEXCVTUGXVIPIY-HNNXBMFYSA-N 322.365 -0.026 0 50 DBAA NS(=O)(=O)CCN1CCN(Cc2c(F)cncc2F)CC1 930006192 GAKOQCKDEMYEEQ-UHFFFAOYSA-N 320.365 -0.234 0 50 DBAA COCCn1cnnc1CCNC(=O)c1nc(Cl)n(C)n1 1857682278 UTKOQKHVHIQKNA-UHFFFAOYSA-N 313.749 -0.321 0 50 DBAA O=C(N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1cccc2c1OCCO2 1940197824 UPJGBTMFILVPGJ-GZZJDILISA-N 307.302 -0.285 0 50 DBAA CN1CC[C@@H](O)[C@H](C(=O)N2CCN(c3cnccn3)CC2)C1 2100539321 CHGBASPNXGKOHB-CHWSQXEVSA-N 305.382 -0.562 0 50 DBAA C[C@@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(N)=O)C(=O)O 71257118 RUCOEDMQVPNIDV-SFYZADRCSA-N 317.342 -0.266 0 50 DBAA Cc1cc(CC(=O)N2C[C@H](CO)[C@H](CN3CCOCC3)C2)on1 91645361 VDMANYFWJJDILQ-ZIAGYGMSSA-N 323.393 -0.075 0 50 DBAA O=C(C[C@@H]1NC(=O)NC1=O)NCCN1CCc2ccccc2C1 154124184 BESIRBRKUPZHIS-ZDUSSCGKSA-N 316.361 -0.241 0 50 DBAA Cn1c(N2CCN3C(=O)OC[C@H]3C2)nc2c1c(O)nc(=O)n2C 496728363 SYUVMBJZKLOSRV-SSDOTTSWSA-N 320.309 -0.987 0 50 DBAA CCCn1cnnc1CNc1nc2c(c(O)nc(=O)n2C)n1C 1529115089 YEQXCOUKIOUXOH-UHFFFAOYSA-N 318.341 -0.014 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cncs2)C[C@H]1O 1529119448 WRJSOYMQWALZJJ-GXSJLCMTSA-N 305.425 -0.173 0 50 DBAA Cn1nc2ccc(NC(=O)c3cc(=O)n(C)c(=O)n3C)cc2n1 1940196881 AXGVRUQIJMELAR-UHFFFAOYSA-N 314.305 -0.382 0 50 DBAA Cn1[nH]cnc1=NCCNC(=O)[C@H]1CC(=O)OC12CCCC2 2356156072 PWXDUEXMNAJXLZ-SNVBAGLBSA-N 307.354 -0.359 0 50 DBAA O=C(O)[C@H]1CN(c2cncc(C(=O)N3CCCC3)n2)CCN1 71762195 JXVMEGHQRIFIMR-LLVKDONJSA-N 305.338 -0.425 0 50 DBAA CS(=O)(=O)N1CCC[C@@H](C(=O)N2CC[C@@H](C(=O)O)C2)C1 218275689 COHVZDWQEYRHKJ-NXEZZACHSA-N 304.368 -0.409 0 50 DBAA NC(=O)c1ccc(NC(=O)CCN2CC[C@](O)(CO)C2)cc1 244626557 FNTCKHRPCKQBGV-OAHLLOKOSA-N 307.350 -0.457 0 50 DBAA Cn1cc(S(=O)(=O)N[C@H](CO)C[C@@H](O)C(C)(C)C)cn1 252503891 VHAMUVDQRGCETG-GXSJLCMTSA-N 305.400 -0.144 0 50 DBAA CN(C)c1ncccc1O[C@@H]1CCN(C(=O)Cn2cnnn2)C1 275638569 NMEZONXXAIXENU-LLVKDONJSA-N 317.353 -0.186 0 50 DBAA O=C(CN1CCOCC1)N1CCN(Cc2cnns2)CC1 329576269 KAMWIMIWQMGDIF-UHFFFAOYSA-N 311.411 -0.486 0 50 DBAA Cc1[nH]nc(CCC(=O)N2CCN(CCC(N)=O)CC2)c1C 584891836 DXXVJDJILCRSTN-UHFFFAOYSA-N 307.398 -0.021 0 50 DBAA COCCn1cnnc1CN(C)C(=O)[C@H](C)N1CCOCC1 584898945 UKLJVNSJXXAURK-LBPRGKRZSA-N 311.386 -0.396 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1C(=O)c1cncc(OC)n1 643947965 GWTJWSXURYSYGC-AWEZNQCLSA-N 308.338 -0.148 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cncnc2)C[C@H]1O 1529159897 UHACPVLIFXECBY-NWDGAFQWSA-N 300.384 -0.839 0 50 DBAA C[C@]1(O)CCN(C(=O)c2nc3ccccc3[nH]c2=O)C[C@H]1O 1565513827 UVQSJXQQARIPGE-ABAIWWIYSA-N 303.318 -0.119 0 50 DBAA Cc1cc(C[C@@H]2CN(Cc3nc(C(N)=O)no3)C[C@H]2O)on1 1704340301 ZIRBPAKQSALZBM-PSASIEDQSA-N 307.310 -0.500 0 50 DBAA COc1ccnc(N2CCN(C(=O)[C@H]3C[C@H](F)CN3)CC2)n1 188734519 FDNXLPBUQHYCJG-WDEREUQCSA-N 309.345 -0.166 0 50 DBAA O=C(O)[C@H]1[C@H](C(=O)NCCCN2CCCC2=O)[C@H]2C=C[C@H]1O2 239135372 LDUVVSZUEINDHN-FPQZTECRSA-N 308.334 -0.231 0 50 DBAA COCCNCCNC(=O)c1cnc2nc(O)nc(O)c2c1 262098202 IDNREKLQHFUSQE-UHFFFAOYSA-N 307.310 -0.598 0 50 DBAA C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@@H](n2cnc(C(N)=O)n2)C1 299753004 WLHDTPHQKNMMQC-MXWKQRLJSA-N 307.354 -0.035 0 50 DBAA O=S(=O)(N[C@H]1CNCC[C@H]1O)c1ccc(-c2cc[nH]n2)o1 534582851 NWVDWVBZHLDNJP-VHSXEESVSA-N 312.351 -0.329 0 50 DBAA N[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)F)cc2)C[C@H]1O 534638301 MSJDQUXGHFTJIM-NXEZZACHSA-N 308.306 -0.020 0 50 DBAA Cc1cc(=NC(=O)CN2CCN(C(=O)N3CCC3)CC2)[nH]o1 1875285909 GAQYXTDLXYLHBA-UHFFFAOYSA-N 307.354 -0.213 0 50 DBAA C[C@H]1C[C@@H]2CN(C(=O)C(=O)N3CCNC(C)(C)C3)CCN2C1 1875312334 KVWUITBUSNQVKL-QWHCGFSZSA-N 308.426 -0.251 0 50 DBAA Cc1nc(C(=O)NCCO)nc(N2CC[C@@H](N(C)C)C2)c1C 1875398620 ZAJHERZQCASIRX-GFCCVEGCSA-N 307.398 -0.044 0 50 DBAA O=C(CCc1ccc2c(c1)OCO2)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1940196468 NRFFWUWBHUGWMZ-HOJOPBEUSA-N 321.329 -0.009 0 50 DBAA Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN(C)C 13815382 MIHYIDMBKBJXLI-UHFFFAOYSA-N 304.354 -0.146 0 50 DBAA O=C1[C@H]2CN(Cc3cccs3)CCN2C(=O)[C@@H]2C[C@@H](O)CN12 14740711 HVTPPSLFXBBACD-KGYLQXTDSA-N 321.402 -0.264 0 50 DBAA COCCC(=O)NCC[C@H]1CN(c2cnn(C)c(=O)c2)CCO1 72121551 IOEVSNMEMVAHNN-ZDUSSCGKSA-N 324.381 -0.472 0 50 DBAA O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1 97495477 ARDFQGMTPVKSNK-LBPRGKRZSA-N 324.406 -0.050 0 50 DBAA Nc1nnnn1CC(=O)N1CCCC[C@H]1CCn1cccn1 216405797 GZPJJRZUCOOMQD-NSHDSACASA-N 304.358 -0.077 0 50 DBAA C[C@@H](CCNC(=O)Cc1c[nH]c(=O)n(C)c1=O)n1ccnc1 220054606 JEKIQWFGRNYWKY-JTQLQIEISA-N 305.338 -0.420 0 50 DBAA C[C@H](CO)N(C)S(=O)(=O)c1cccc(-c2nnnn2C)c1 330508313 ISDREWGHYTYWAJ-SECBINFHSA-N 311.367 -0.122 0 50 DBAA CCN1CCC(NC(=O)CN2CCC[C@](O)(C(=N)O)C2)CC1 330589026 XYNBYHAYCABNGG-OAHLLOKOSA-N 312.414 -0.051 0 50 DBAA C[C@H]1CC(F)(F)CCN1C(=O)[C@@H](C)NC(=O)Cn1cnnn1 827453894 JQGYBLLFOXRUNR-DTWKUNHWSA-N 316.312 -0.176 0 50 DBAA Cc1ccccc1[C@H](CNC(=O)Cn1[nH]nnc1=N)N(C)C 952968296 LDSXQGNYXAUNGF-LBPRGKRZSA-N 303.370 -0.187 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccncc1 1704341678 YYUVPTXDQZJPAO-NWDGAFQWSA-N 313.379 -0.282 0 50 DBAA CN1CCC[C@@]2(CCN(C(=O)CCCn3cnnn3)C2)C1=O 67459698 DFDGWICLMASGKJ-AWEZNQCLSA-N 306.370 -0.076 0 50 DBAA COCc1c(C(=O)N2CCNC[C@@H]2C(=O)NC2CC2)noc1C 72125359 FWXMOKVFHKNMJC-GFCCVEGCSA-N 322.365 -0.178 0 50 DBAA COC(=O)C1=NN[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12 100544201 PPODHPANTJLWHP-UWVGGRQHSA-N 303.274 -0.315 0 50 DBAA NC(=O)[C@H]1COCCN1C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 271456395 SCJITZZPNOUQTA-CMPLNLGQSA-N 321.308 -0.036 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)N2CC(N(C)C)C2)cn1C 273468617 FBAKBDGWLXZZRO-UHFFFAOYSA-N 300.384 -0.681 0 50 DBAA Cn1ccnc(N2CCC[C@H](NC(=O)c3cc[nH]n3)C2)c1=O 275796845 SOLAVFGDKMVGJT-JTQLQIEISA-N 302.338 -0.098 0 50 DBAA NC(=O)[C@H]1c2ccccc2CCN1CC(=O)N1CCNC1=O 368686827 YYJMDUZVNISQHD-CYBMUJFWSA-N 302.334 -0.377 0 50 DBAA CC(=O)N1CCN(C(=O)[C@H](C)Sc2nnc(O)n2C)CC1 408124574 VNXSTAKMUOZZHD-QMMMGPOBSA-N 313.383 -0.308 0 50 DBAA CN(CCN(C)C1CC1)C(=O)CN(C)S(=O)(=O)N(C)C 408517240 CZYKVFZOGWNTQM-UHFFFAOYSA-N 306.432 -0.723 0 50 DBAA Cn1nccc1S(=O)(=O)N1CCN(CC(F)(F)CO)CC1 874433119 FKWUMHNNDGXFJB-UHFFFAOYSA-N 324.353 -0.646 0 50 DBAA CCn1nccc1C(=O)N1C[C@@H](C)[C@H](CS(N)(=O)=O)C1 887863732 KQOVUAPUTCPUAJ-ZJUUUORDSA-N 300.384 -0.100 0 50 DBAA O=C(Nc1cncc(F)c1)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 926113658 RGFPKRNLVPQXMX-MNOVXSKESA-N 314.342 -0.177 0 50 DBAA CCOCC(=O)N1CCC(C(=O)N2C[C@@H](O)[C@H](F)C2)CC1 952986088 HQPFLLDTDWBORK-VXGBXAGGSA-N 302.346 -0.197 0 50 DBAA O=C(Cn1cccnc1=O)N1C[C@@H](O)[C@H](Cc2ccncc2)C1 1704354226 XJPUPBODIHGFFV-ZIAGYGMSSA-N 314.345 -0.300 0 50 DBAA NCCOc1cccc(CC(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c1 1875250135 ASELPGJQCVGIKY-RRCSTGOVSA-N 322.361 -0.790 0 50 DBAA NC(=O)NCC(=O)NCCc1nc(Cc2ccccc2)no1 221407415 SPXJLQJOANDJST-UHFFFAOYSA-N 303.322 -0.013 0 50 DBAA CC(C)Cn1cnc(S(=O)(=O)NC[C@@](C)(O)C(=O)O)c1 263466556 GIUOKOQYLKBCBV-LLVKDONJSA-N 305.356 -0.347 0 50 DBAA NC(=O)[C@@H](O)C1CCN(C[C@H](O)COc2ccccc2)CC1 299751131 PQITYJUIDUHRHM-ZFWWWQNUSA-N 308.378 -0.016 0 50 DBAA O=C1CN(c2cc([C@@H]3CCOC3)nc(N3CC(O)C3)n2)CCN1 299799815 TUQMEXZRKMGNKV-SNVBAGLBSA-N 319.365 -0.902 0 50 DBAA CC[C@H](CS(=O)(=O)Nc1cccnc1S(N)(=O)=O)OC 585129651 QLNQCBCQPYTNEV-MRVPVSSYSA-N 323.396 -0.104 0 50 DBAA CCn1ccnc(N2C[C@@H](O)[C@H](Oc3cnn(C)c3)C2)c1=O 624423026 QIKJTUKPRAFRHS-VXGBXAGGSA-N 305.338 -0.375 0 50 DBAA Cc1cnc(CCNC(=O)CN2CCCC[C@H](O)C2=O)cn1 644498001 ZHZWLYQSFRKEOE-ZDUSSCGKSA-N 306.366 -0.183 0 50 DBAA CN1CC[C@@]2(CCN(C(=O)CCS(=O)(=O)N(C)C)C2)C1 647035225 MJWWANJISCOQNE-CYBMUJFWSA-N 303.428 -0.178 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CCn3cnnc3)C[C@H]2O)n[nH]1 1704277925 XJOBQAJDZCZTNQ-DGCLKSJQSA-N 304.354 -0.238 0 50 DBAA Cc1cc(CNC(=O)[C@H](N)C2CCS(=O)(=O)CC2)n[nH]1 1875336437 DEYHSMWHDIQRIT-LLVKDONJSA-N 300.384 -0.514 0 50 DBAA C=CC(=O)N(CC)CC(=O)N1CCN(C2CCOCC2)C(=O)C1 1875370238 HKAHAPDLUQGYOG-UHFFFAOYSA-N 323.393 -0.129 0 50 DBAA CCN1CCC[C@@H]1CN1CN=C(NS(=O)(=O)C(C)C)NC1 40387386 OYZMEKZWIJHPIK-GFCCVEGCSA-N 317.459 -0.025 0 50 DBAA O=C(c1ccc(=O)[nH]c1)N1CCC2(CC1)[C@@H](OCCO)C[C@H]2O 91725745 UZNBDLPLEWXZHM-OLZOCXBDSA-N 322.361 -0.261 0 50 DBAA CNCC(=O)N1CCC[C@H](c2nnc(Cn3ccnc3)n2C)C1 95363794 ILYLITPTXROIAG-LBPRGKRZSA-N 317.397 -0.015 0 50 DBAA Cc1ccc([C@H](CNC(=O)[C@@H]2C[C@@H](O)CN2)N2CCOCC2)o1 237623614 AQBOEJMYHDHYGI-RDBSUJKOSA-N 323.393 -0.200 0 50 DBAA COc1cccc([C@H](CNC(=O)CNC(=O)CN)N(C)C)c1 262037888 ZZIBGPMMISXCCB-ZDUSSCGKSA-N 308.382 -0.511 0 50 DBAA CCN1CCC[C@@H](C(=O)NCc2nc(N)nc(N(C)C)n2)C1 426472710 HZPYSBHFEYJDOB-SNVBAGLBSA-N 307.402 -0.132 0 50 DBAA C=CC(=O)N1CC(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1 1875386904 DJOXPVQWHRQZLE-ZDUSSCGKSA-N 301.346 -0.156 0 50 DBAA Nc1nonc1C(=O)N1CC[C@H](NC(=O)c2ccnnc2)C1 2325825777 BAUAQTUQFFXDDV-QMMMGPOBSA-N 303.282 -0.914 0 50 DBAA COC(=O)[C@@]12COC[C@@H]1CN(c1nc(=N)[nH]c3[nH]cnc13)C2 2356158355 YQVVFXPSYWAXHA-CPFSXVBKSA-N 304.310 -0.609 0 50 DBAA NS(=O)(=O)c1cc(O)c2c(S(N)(=O)=O)cccc2c1 2473055 PBLUHIIMVNAHLF-UHFFFAOYSA-N 302.333 -0.160 0 50 DBAA CC(C)(O)[C@@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C 7997513 RYEFFICCPKWYML-UCTDWJHASA-N 310.302 -0.867 0 50 DBAA Cc1ccn2cc(C(=O)N3CCN4CCNC(=O)[C@H]4C3)nc2c1 65526992 SQHJOLWUPJYGCK-CYBMUJFWSA-N 313.361 -0.101 0 50 DBAA CCn1ccc(C(=O)N2CC[C@@]3(CC(=O)NC3=O)C2)cc1=O 82137127 XMWLYFYQHUUBTK-OAHLLOKOSA-N 303.318 -0.253 0 50 DBAA Cc1nc(-c2cnc(N3CCOCC3)nc2)n(CC(=O)O)n1 97243763 WYXWJKMOWTYHSG-UHFFFAOYSA-N 304.310 -0.035 0 50 DBAA CN(CC(=O)NC[C@@H]1CN(C)C(=O)CO1)Cc1ccncc1 252500710 TULUWFOCUZWVRN-CYBMUJFWSA-N 306.366 -0.513 0 50 DBAA C[C@H](NC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1)C(=O)O 262402954 BEYAJLFTSFPTEP-PEXQALLHSA-N 308.338 -0.081 0 50 DBAA CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cnn3cccnc23)C1 331657505 WQAKLCAKXLFTJW-JTQLQIEISA-N 323.378 -0.117 0 50 DBAA O=C(C(=O)N1C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1)N1C[C@@H]2CNC[C@@H]2C1 572832988 UFEJPGBCWNPWOI-CTTWBBHYSA-N 301.390 -0.055 0 50 DBAA C[C@@H](NC(=O)CN1C(=O)NC(C)(C)C1=O)c1nnc(N)s1 584903465 QTWNLMMUSZFHFF-RXMQYKEDSA-N 312.355 -0.372 0 50 DBAA CC(C)NS(=O)(=O)N1CC[C@@H](Nc2ccc3nccn3n2)C1 585114878 DENYWUKGQGCAHI-LLVKDONJSA-N 324.410 0.458 0 50 DBAA CCOCC1(C(=O)N2CC(N3C[C@H](C(=O)NC)CC3=O)C2)CC1 685941980 KHEXFNDWVRVAOZ-LLVKDONJSA-N 323.393 -0.392 0 50 DBAA C[C@@H](CCNS(=O)(=O)N1CCCC1)N1CCN(C)CC1 821751050 ABTOFKBGZPVICY-ZDUSSCGKSA-N 304.460 -0.057 0 50 DBAA COc1ncccc1S(=O)(=O)NCCNC(=O)N(C)C 877871966 ZFZJSJFTRFYSDM-UHFFFAOYSA-N 302.356 -0.360 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccoc1 1704299986 WQEGZFHJAXBXRN-QWRGUYRKSA-N 302.352 -0.084 0 50 DBAA COCCN(C)c1cc(S(=O)(=O)NCCO)c(F)cn1 1875298794 NLCRFZBGAGBYEA-UHFFFAOYSA-N 307.347 -0.426 0 50 DBAA C[C@@H]1COC[C@@](CO)(CN=c2ccc(-n3ccnc3)n[nH]2)N1C 1875398640 ZUYJKFUXLFHFTN-DOMZBBRYSA-N 318.381 -0.422 0 50 DBAA NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O 40860752 ZZASEPMMGWJWOV-YUMQZZPRSA-N 319.314 -0.814 0 50 DBAA CC(C)O[C@H]1CN(c2cc(N3CCOCC3)nc(N)n2)C[C@@H]1O 65423893 NVLLFUXNDUMWEU-RYUDHWBXSA-N 323.397 -0.130 0 50 DBAA COCc1noc(CCNC(=O)[C@@H]2CC3(CCNCC3)CN2)n1 72146821 IGKDBQZCGWGLMF-NSHDSACASA-N 323.397 -0.394 0 50 DBAA C[C@H]1CNCCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 125978871 AFTGUBJQANHLSX-VIFPVBQESA-N 317.349 -0.934 0 50 DBAA Cc1nc(S(=O)(=O)N2CC[C@H]3OCCN(C)[C@H]3C2)cn1C 225451384 IBFKPNOPMFTUKP-NWDGAFQWSA-N 314.411 -0.178 0 50 DBAA NC(=O)C[C@@H]1CCCCN1C(=O)CN1CCCS1(=O)=O 408039260 UGQGRWXFUZCFOP-JTQLQIEISA-N 303.384 -0.722 0 50 DBAA Cc1nc(O)c2c(n1)CCN(C(=O)C[C@@H]1NC(=O)NC1=O)CC2 426415300 IEGCTPDZZMPYSA-JTQLQIEISA-N 319.321 -0.984 0 50 DBAA C[C@H](OCc1ccccc1)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O 572779509 NCVHHRCAKOFRHV-CYZMBNFOSA-N 313.375 -0.134 0 50 DBAA Cc1cnccc1N1CCN(C(=O)CNS(C)(=O)=O)CC1 584891777 OTZRYASSZLKPMU-UHFFFAOYSA-N 312.395 -0.412 0 50 DBAA NS(=O)(=O)NC[C@@H]1CCCCN1C(=O)N1CCSCC1 585114498 FWOGFWLZTBUULJ-JTQLQIEISA-N 322.456 -0.197 0 50 DBAA Cn1c(=O)n(CC(=O)N[C@@H]2CCO[C@@H]2C(=O)O)c2ccccc21 659169781 KFSZVLNBYILLIE-RNCFNFMXSA-N 319.317 -0.302 0 50 DBAA CC1(C)[C@H]2OCCC[C@@H]2[C@H]1NC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 669194216 PIERIJUINZYBBV-UQPQVDFHSA-N 311.378 -0.281 0 50 DBAA CCc1[nH]ccc1C(=O)N1CC(N2C[C@@H](C(=O)NC)CC2=O)C1 685942619 PSFBCSAGVYHILO-JTQLQIEISA-N 318.377 -0.004 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)C1(O)CCOCC1)C2 952848003 DJWLZKRYKBEXML-RISCZKNCSA-N 312.366 -0.861 0 50 DBAA CS(=O)(=O)CCC(=O)N1CCC[C@]2(CC1)CNC(=O)O2 952985174 PSWIIDSGYIVTAY-LBPRGKRZSA-N 304.368 -0.088 0 50 DBAA CCN(C1CC1)S(=O)(=O)NC(=O)C[C@H]1CNCC(C)(C)O1 2325777760 BJYZCYWSCUKREB-NSHDSACASA-N 319.427 -0.011 0 50 DBAA CN(C)CCN1CCN(c2cc(C3CC(N)C3)nc(N)n2)CC1 222532516 NGORKWKDVSOCSZ-UHFFFAOYSA-N 319.457 -0.053 0 50 DBAA CN1CCO[C@@H](C(=O)N2CCN(C)[C@@H](c3nccn3C)C2)C1 276801550 WGSAJYKQPNQPCM-CHWSQXEVSA-N 307.398 -0.434 0 50 DBAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)CN1C(=O)CNC1=O 299744697 UHCOJCCDJWHZJC-UTLUCORTSA-N 309.322 -0.218 0 50 DBAA Cc1noc(C)c1S(=O)(=O)NC(=O)[C@H]1C[C@H]1C(=O)N(C)C 408503583 WCGGTRAKKYADPT-DTWKUNHWSA-N 315.351 -0.179 0 50 DBAA CC(C)Cc1noc(CNC(=O)[C@H]2CCC(=O)NC(=O)N2)n1 534581854 XHAPEEMCOOWHDW-MRVPVSSYSA-N 309.326 -0.128 0 50 DBAA CCC(=O)NCc1cn(-c2ccc(S(N)(=O)=O)cc2)nn1 656432896 XHOCJQBESSVYIP-UHFFFAOYSA-N 309.351 -0.059 0 50 DBAA CCN(C)CC(=O)N1C[C@@H]2C(=O)N(CC3CC3)C[C@]2(C(=O)O)C1 216849185 MGGCHXAWXXEPFW-MLGOLLRUSA-N 323.393 -0.280 0 50 DBAA CC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CCn1nc(C)cc1C 221231953 FVSXQLRTJXETNG-ZDUSSCGKSA-N 323.397 -0.271 0 50 DBAA CN(C)S(=O)(=O)NCCNc1ncc(C(N)=O)cc1Cl 450524327 MPHLKQAFRJIFPZ-UHFFFAOYSA-N 321.790 -0.358 0 50 DBAA CN(C)c1nccc(CNC(=O)CN2CCCC[C@@H](O)C2=O)n1 644417888 RUJGPIBIEZCTTM-GFCCVEGCSA-N 321.381 -0.468 0 50 DBAA CN(C)CCn1cc(C(=O)NC[C@H]2C[C@H](NCC(N)=O)C2)cn1 1086502894 RUZWDKSZCCUJSS-AULYBMBSSA-N 322.413 -0.972 0 50 DBAA Nc1nc2c(c(C(=O)N3C[C@H](O)C[C@H]3C(=O)O)n1)CCCC2 1506420393 CHJSWRGUXFAJEH-XCBNKYQSSA-N 306.322 -0.402 0 50 DBAA CCOC(=O)CCNC(=O)[C@H]1CCC(=O)N(CCOC)C1 12075130 AZSLPDYNIUQTFJ-NSHDSACASA-N 300.355 -0.059 0 50 DBAA COc1cc2nc(N3CCNC[C@H](O)C3)nc(N)c2cc1OC 97694914 RBJKFWCUWNBTAJ-VIFPVBQESA-N 319.365 0.000 0 50 DBAA Cn1nccc1N1CCC[C@H](NS(=O)(=O)C2COC2)C1 277740262 PAAFPOBMHMVUKU-JTQLQIEISA-N 300.384 -0.293 0 50 DBAA C[C@@H](NS(C)(=O)=O)C(=O)N1CCc2c(O)ncnc2C1 299757054 LQBTXQGHADOABW-SSDOTTSWSA-N 300.340 -0.995 0 50 DBAA COCCS(=O)(=O)N[C@@H]1CCCC[C@H]1NS(C)(=O)=O 408240205 BHFCMIFJSNNLKN-NXEZZACHSA-N 314.429 -0.587 0 50 DBAA O=C(Cn1ccc([C@@H]2CCCNC2)n1)N1CCN(CCO)CC1 426712589 GPMRNLGUGIYVTE-CQSZACIVSA-N 321.425 -0.513 0 50 DBAA Cc1nccn1C[C@@H]1CCCN(C(=O)CNS(C)(=O)=O)C1 584885501 TWEVPLKHTJKGFN-LBPRGKRZSA-N 314.411 -0.021 0 50 DBAA CC(C)N(C)S(=O)(=O)N1CCC2(CC1)CN(C)C(=O)CO2 821724605 ZDNPIRZRROFFSC-UHFFFAOYSA-N 319.427 -0.105 0 50 DBAA CO[C@@H]1CCCCN(CC(=O)N2CCn3nc(C)nc3C2)C1=O 888076145 AZGVUTDBXOMFIH-GFCCVEGCSA-N 321.381 -0.044 0 50 DBAA CNC(=O)c1nn(C)cc1NS(=O)(=O)c1cnn(C)c1C 2804442 FZXWRCDWBJYECA-UHFFFAOYSA-N 312.355 -0.378 0 50 DBAA CC1(C)O[C@H]2[C@H](O1)[C@H](n1cnc3c(N)ncnc31)O[C@H]2C(=O)O 9207917 RRTBBKSJPNRFCG-LITAXDCLSA-N 321.293 -0.089 0 50 DBAA O=c1ccc2cc(S(=O)(=O)N(CCO)CCO)ccc2o1 40751812 UHPIJHJPVPLMTO-UHFFFAOYSA-N 313.331 -0.232 0 50 DBAA Cc1ccc([C@@H](CNC(=O)CN2C(=O)CNC2=O)N(C)C)o1 91651029 JSTZEESRGWFWSM-SNVBAGLBSA-N 308.338 -0.141 0 50 DBAA Cc1nnnn1CC(=O)N[C@@H]1COCC[C@H]1Oc1ccccn1 219711831 LIXRFJHHCKFDMF-VXGBXAGGSA-N 318.337 -0.271 0 50 DBAA C[C@H]1CN(c2ccc(CNC(=O)[C@H](C)NC(N)=O)cn2)CCO1 229706540 GGAMHXUJLSDCGF-QWRGUYRKSA-N 321.381 -0.020 0 50 DBAA N[C@H]1CCN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C1 238059199 KUVVNAZCAVUYBN-JTQLQIEISA-N 302.334 -0.361 0 50 DBAA Cc1cc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)ncn1 682415481 UKIRRWLDIMFEMW-UHFFFAOYSA-N 317.353 -0.748 0 50 DBAA Cc1nc(Cn2[nH]nnc2=N)n(-c2ccc3c(c2)OCO3)n1 952872062 ISBASKQRLOVKND-UHFFFAOYSA-N 300.282 -0.248 0 50 DBAA CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1ccc(=O)n(C)c1)C2 1875247577 LDKDCXXJGYUWHK-NEPJUHHUSA-N 305.334 -0.686 0 50 DBAA C[C@H]1C[C@H](NC(=O)C23CC(CO2)C3)CN1C(=O)c1cnn[nH]1 1875343047 OFORPEQWTNIRNU-PKJDEHMXSA-N 305.338 -0.297 0 50 DBAA CN(C(C)(C)C)S(=O)(=O)N1CCn2c(nn(C)c2=O)C1 2325775891 XVFYEFNAFKKCET-UHFFFAOYSA-N 303.388 -0.628 0 50 DBAA Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O 182568 MFFJBRVMBXDSLV-UHFFFAOYSA-N 320.334 -0.471 0 50 DBAA CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccn(C)n3)[C@@H]2SC1 2735295 ILTWKXWHLKKWPC-UFBFGSQYSA-N 322.346 -0.208 0 50 DBAA CC[C@@]1(O)CCN(C(=O)c2cc(C)n(CC(=O)NC)n2)C[C@H]1O 72434927 LSXANVDTQUIJMC-IUODEOHRSA-N 324.381 -0.715 0 50 DBAA O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)cc1C(F)(F)F 167570990 AUQTYCCNIXYBDG-UAKXSSHOSA-N 314.191 -0.856 0 50 DBAA OCCOc1cncc(N2CCC[C@H](n3cc(CO)nn3)C2)n1 338762569 VUVVXHYZNIZMBL-LBPRGKRZSA-N 320.353 -0.227 0 50 DBAA CCN1CCN(C(=O)CCS(=O)(=O)N(C)C)C(C)(C)C1=O 408374093 GYCFIURMUZFQDT-UHFFFAOYSA-N 319.427 -0.263 0 50 DBAA CN1C[C@H](NC(=O)N2CCN(Cc3nc[nH]n3)CC2)CCC1=O 534672381 OTXMASPVMOGHPE-LLVKDONJSA-N 321.385 -0.747 0 50 DBAA CN1C(=O)CO[C@@H](C(=O)NN2CCCCC2)[C@H]1c1cnn(C)c1 585131452 WPQRPZQSLFQPPL-ZIAGYGMSSA-N 321.381 -0.165 0 50 DBAA CNC(=O)C1(C(=O)N2CCN(C(=O)c3cccnc3)CC2)CC1 592026176 PXVHUDLFCYJQKO-UHFFFAOYSA-N 316.361 -0.108 0 50 DBAA Cc1cc(CC(=O)N[C@H]2COC[C@H]2Oc2cn[nH]c2)n(C)n1 685941698 GFEDWDSMLMQGQI-QWHCGFSZSA-N 305.338 -0.043 0 50 DBAA Cc1ncc(C)c(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1 1529103487 CIVISQGHSABCLY-NWDGAFQWSA-N 314.411 -0.218 0 50 DBAA COc1ccc(N2CCN(C(=O)CNC(N)=O)CC2=O)cc1 77406766 QTHKZESYUKTXOJ-UHFFFAOYSA-N 306.322 -0.461 0 50 DBAA Cn1c(N2CCC[C@@]3(CCOC3)C2)nc2c1c(=O)[nH]c(=O)n2C 95501030 BAEQWZQSQSISJI-OAHLLOKOSA-N 319.365 -0.033 0 50 DBAA Cn1c(=O)[nH]c2ccc(C(=O)N3CCN4C(=O)NC[C@H]4C3)cc21 119225280 FFEZAAAGAXZGQW-JTQLQIEISA-N 315.333 -0.284 0 50 DBAA CCNC(=O)[C@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1 144937757 HWYCDEAOHNKAJB-QWRGUYRKSA-N 302.396 -0.204 0 50 DBAA Cc1cn(CC(=O)NCCSc2nccn2C)c(=O)[nH]c1=O 215552551 NRZDDSPNGWEASN-UHFFFAOYSA-N 323.378 -0.513 0 50 DBAA CS(=O)(=O)NCCC(=O)NCCCc1csc(N)n1 218892549 RUBBQXHRSCTEGU-UHFFFAOYSA-N 306.413 -0.287 0 50 DBAA COc1cncc([C@H](NC(=O)Cn2ncnn2)[C@H]2C[C@@H](O)C2)c1 252536923 JUOIEVSPACJJLH-OLUVUFQESA-N 318.337 -0.295 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)Cc1cncnc1)C2 952849136 YVUQZPIKBNIBAY-DOMZBBRYSA-N 304.350 -0.370 0 50 DBAA CC(C)(O)CONC(=O)c1ccc(-n2[nH]c(O)nc2=O)cc1 1467738917 UPSINKOEWBQTGK-UHFFFAOYSA-N 308.294 -0.302 0 50 DBAA Cc1cnc(CN2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)[nH]1 1529146528 ZZYMMAPYTLQQSW-WDEREUQCSA-N 302.400 -0.598 0 50 DBAA COCc1cc(CNC(=O)c2cn3c(n2)CCNCC3)[nH]n1 1857726539 WKUXAMGGHQULST-UHFFFAOYSA-N 304.354 -0.172 0 50 DBAA COc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCCO 72166880 JRHAYWFSGKGUHV-ZDUSSCGKSA-N 321.377 -0.506 0 50 DBAA Cc1nc2c(c(=O)n1C)CN(C(=O)[C@@H]1CC(=O)N(C3CC3)C1)C2 91574262 RGQRJQCGZWDRGS-SNVBAGLBSA-N 316.361 -0.058 0 50 DBAA O=C(O)c1[nH]ncc1CN1CCCN([C@H]2COC[C@@H]2O)CC1 97756471 VKMDQFCEJYBQDP-RYUDHWBXSA-N 310.354 -0.625 0 50 DBAA CC(C)C(=O)N1CCn2nc(CNS(C)(=O)=O)cc2C1 299755524 AZAGFIPYQVOEGD-UHFFFAOYSA-N 300.384 -0.070 0 50 DBAA COc1ccc(N2CCN(C(=O)[C@H]3CNC(=O)C3)CC2)nc1 332401204 SSMOZICLKKUESA-LLVKDONJSA-N 304.350 -0.125 0 50 DBAA CN1CCN(CC(=O)NC2CCN(C(=O)C3CC3)CC2)C1=O 534634330 HHJMNHKWOARCIC-UHFFFAOYSA-N 308.382 -0.129 0 50 DBAA COCCCn1cnnc1[C@@H](C)NC(=O)N1CCNC(=O)CC1 534661152 UVGQNHZOBTUFIJ-LLVKDONJSA-N 324.385 -0.093 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cc(C)no3)C2)C1 685942832 QYYGNXKMAJUKEU-SECBINFHSA-N 306.322 -0.598 0 50 DBAA C[C@@H](C(=O)Nc1nncn1C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 1466770189 LNSJDCAIQLAYCS-LOLPMWEVSA-N 319.321 -0.696 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccn3nncc3c2)N1C 1875402159 AJGFRBPQOUGNEP-ABAIWWIYSA-N 319.365 -0.459 0 50 DBAA COc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1 4037044 RAVQCMLXRGYPDX-UHFFFAOYSA-N 306.282 -0.408 0 50 DBAA O=C1N[C@@H](CO)C(=O)N2C[C@@H](NCc3ccccc3Cl)C[C@@H]12 14537641 DNAOVOORFDTNDB-DRZSPHRISA-N 323.780 -0.110 0 50 DBAA CCS(=O)(=O)N1CCN(c2cc(CCN)nc(C)n2)CC1 67909117 MARLDAANGFBVOE-UHFFFAOYSA-N 313.427 -0.242 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)N2CCO[C@@H](CN)C2)cc1 165616626 RUAXYGDDATYRKE-NSHDSACASA-N 313.379 -0.606 0 50 DBAA COC(=O)c1ccccc1CN1CCN2C(=O)C(=O)NC[C@H]2C1 271227479 BDYZLHYXYINPCB-LBPRGKRZSA-N 317.345 -0.384 0 50 DBAA NC(=O)c1ncn([C@@H]2CCCN(C(=O)NC[C@@H]3CCCO3)C2)n1 299740128 WDPRIOXYVVIDFP-MNOVXSKESA-N 322.369 -0.098 0 50 DBAA O=C(CN1CCCS(=O)(=O)C[C@H]1C1CC1)N1CCNC1=O 933930409 XLIYPTRQYADRRZ-NSHDSACASA-N 315.395 -0.563 0 50 DBAA NC(=O)Cc1nc(Cc2n[nH]c3ccccc23)n(CCO)n1 952970519 UOPZITBBVWGSPV-UHFFFAOYSA-N 300.322 -0.235 0 50 DBAA Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2cnnn2C)n1 1413800551 NDJWMXUPNHYRTI-WDEREUQCSA-N 317.353 -0.087 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NCCSc2cn[nH]n2)C1 55054113 ATTNCPNPKFHCAL-VIFPVBQESA-N 312.399 -0.790 0 50 DBAA CN1CCC[C@]2(CCN(C(=O)CCCn3cnnn3)C2)C1=O 67459694 DFDGWICLMASGKJ-CQSZACIVSA-N 306.370 -0.076 0 50 DBAA Cc1ccc(C2(O)CCN(C(=O)Cn3cnnn3)CC2)nc1 67872867 FXVKOYWPFFDDTK-UHFFFAOYSA-N 302.338 -0.113 0 50 DBAA CN(C)S(=O)(=O)CCNc1nc(N)nc2c1CCNCC2 72408770 ZPUBBPQBJFQXKS-UHFFFAOYSA-N 314.415 -0.950 0 50 DBAA Cc1n[nH]c(C)c1S(=O)(=O)NC[C@H]1CN(C)C(=O)CO1 74773071 MWAXJISTISVCMK-VIFPVBQESA-N 302.356 -0.838 0 50 DBAA COc1cc2c(cc1CNC[C@]1(O)CNCCOC1)OCCO2 77423178 VHMBTGUIKITKSI-MRXNPFEDSA-N 324.377 -0.093 0 50 DBAA CO[C@@H]1CCOC[C@H]1NC(=O)c1cnc2cc(=O)[nH]n2c1C 244874244 WXDZTBCEFNJPNA-GHMZBOCLSA-N 306.322 -0.135 0 50 DBAA CCc1nc(CN2CCO[C@@H](c3nnnn3CCOC)C2)n[nH]1 252488537 IUKWKQOUIJQEFV-SNVBAGLBSA-N 322.373 -0.427 0 50 DBAA CCN1CCN(C(=O)c2ccnc3c(C(N)=O)cnn23)[C@H](C)C1 288561087 UBERRJPILCIVPA-SNVBAGLBSA-N 316.365 -0.006 0 50 DBAA COC(=O)c1cc(O)cc(C(=O)N2C[C@@H](CO)[C@H](CO)C2)c1 584900291 PTZBZMHDFISFTA-RYUDHWBXSA-N 309.318 -0.148 0 50 DBAA CCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@@](C)(CO)OC)C1 585090982 JZUGYHICAUUEQG-YPMHNXCESA-N 322.427 -0.438 0 50 DBAA CN1CCO[C@H](CS(=O)(=O)N2C[C@@H]3CCC[C@]3(CO)C2)C1 632600849 SVSDEDYBBJKUJE-MELADBBJSA-N 318.439 -0.259 0 50 DBAA CO[C@H]1COC[C@@H]1NS(=O)(=O)c1cccc2nn(C)nc12 824506891 ZFGQDGVHTQRACG-UWVGGRQHSA-N 312.351 -0.340 0 50 DBAA CCc1nnc(CN2CCN([C@@]3(C(=O)O)CCOC3)CC2)n1C 886071952 RXWQIXHMVXYPEE-HNNXBMFYSA-N 323.397 -0.261 0 50 DBAA C[C@@H]1C[C@@H](NC(=O)Cc2cc[nH]n2)CN1C(=O)[C@H](O)C1CC1 1875337547 XTWNAVOWWFUBBY-GAJTVXKRSA-N 306.366 -0.171 0 50 DBAA COc1ccc(CO[C@@H]2[C@@H]([C@@H](O)CO)O[C@@H](OC)[C@@H]2O)cc1 71786817 FKAZJGICWPMDLK-VYDRJRHOSA-N 314.334 -0.334 0 50 DBAA CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1CO 216016067 ZHPFYOQCDLASLC-LLVKDONJSA-N 313.379 -0.918 0 50 DBAA C[C@H](N)[C@H]1CCCN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)C1 237420845 CXCFCTCYMFSXAX-SRVKXCTJSA-N 303.428 -0.004 0 50 DBAA Cn1c(O)c(CCNC(=O)CN2CCCCCC2=O)cnc1=O 299789521 WJXHUFKOUNIEJW-UHFFFAOYSA-N 322.365 -0.453 0 50 DBAA O=S(=O)(N[C@H]1CNCC[C@H]1O)c1ccc2c(c1)OCCO2 534676882 NHCXXLPKWULWSY-WDEREUQCSA-N 314.363 -0.541 0 50 DBAA NC(=O)c1cncc(N2CCC(C(=O)N3CCOCC3)CC2)n1 670462314 FUNYEHLGAWHYLF-UHFFFAOYSA-N 319.365 -0.349 0 50 DBAA O=C(N[C@H]1CCOC[C@@H]1O)c1cnc2c(O)cccn2c1=O 1565526322 JMRQLAYXBPIAOP-ONGXEEELSA-N 305.290 -0.720 0 50 DBAA CN(C)C(=O)O[C@@H]1CCN(C(=O)[C@H](O)[C@@H]2COC(C)(C)O2)C1 1875272820 RWJIHHITMRUBNZ-OUAUKWLOSA-N 316.354 -0.202 0 50 DBAA O=C(O)[C@@H]1CN(c2cncc(C(=O)N3CCCC3)n2)CCN1 71762194 JXVMEGHQRIFIMR-NSHDSACASA-N 305.338 -0.425 0 50 DBAA NC(=O)NCC(=O)N1CCC2(CC1)c1ccccc1[C@@H](N)[C@@H]2O 72151249 UZWMBWRPANUDQQ-KGLIPLIRSA-N 318.377 -0.411 0 50 DBAA CCCC[C@@H]1C(=O)N(C)CCN1C(=O)Cn1ccc(=O)[nH]c1=O 77391105 GFXSOCKIAORGAU-LLVKDONJSA-N 322.365 -0.604 0 50 DBAA N[C@@H](CNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C1CC1 238046476 RKHXQMGIKFUIGW-NSHDSACASA-N 310.379 -0.663 0 50 DBAA Nc1ncccc1CNC(=O)C(F)(F)C(=O)N1CCOCC1 585137127 JQFOJKTXFOXOFC-UHFFFAOYSA-N 314.292 -0.226 0 50 DBAA Cc1n[nH]c(C)c1CC(=O)N1CCO[C@@H](c2nnn(C)n2)C1 2100482145 ADTAVPUWLVKUKU-LLVKDONJSA-N 305.342 -0.307 0 50 DBAA CN1CCN(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)CC1 28293232 VZEARVKUMLRUCJ-GFCCVEGCSA-N 303.362 -0.109 0 50 DBAA O=C1NC(=O)[C@H](CCC(=O)N2CCN(c3ncccn3)CC2)N1 33028256 JSRUQQHJPHBUNF-JTQLQIEISA-N 318.337 -0.887 0 50 DBAA COC(=O)[C@]1(CO)N[C@H](c2ccoc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65397801 HSPHPNJBNWXBHW-NZHONMPCSA-N 308.290 -0.941 0 50 DBAA O=C(O)[C@@H]1CC2(CCN(C(=O)c3cnc[nH]c3=O)CC2)CN1 91617070 NATHMIQVPSEWHW-JTQLQIEISA-N 306.322 -0.561 0 50 DBAA CC(C)c1nc(CNS(=O)(=O)N2CCN(C)CC2)no1 823791236 IDIKFYXQPPEZJT-UHFFFAOYSA-N 303.388 -0.225 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1ccn(COC)n1)C2 952848183 HXSKJLMRTKGKPN-ABAIWWIYSA-N 322.365 -0.288 0 50 DBAA O=C(CN1CCOC1=O)N1CCCN(Cc2ncc[nH]2)CC1 1529187230 PXYVUSXCWJRSHE-UHFFFAOYSA-N 307.354 -0.104 0 50 DBAA CN(C)S(=O)(=O)C[C@H]1CN(Cc2cncs2)C[C@@H]1O 1616077860 WRJSOYMQWALZJJ-KOLCDFICSA-N 305.425 -0.173 0 50 DBAA CCN1C[C@H](C)[C@@H](NS(=O)(=O)c2cc(C(N)=O)n(C)c2)C1 229310882 TYUCAAOVZFJZBD-ONGXEEELSA-N 314.411 -0.258 0 50 DBAA C[C@H](C(=O)N1CCN(S(N)(=O)=O)CC1)n1cc(Cl)cn1 426442459 AKNWDEAUMIOQMN-MRVPVSSYSA-N 321.790 -0.555 0 50 DBAA NCc1ccc(CNS(=O)(=O)C[C@H]2COCCO2)cc1 534649923 HNVZZIZBNJPFGV-CYBMUJFWSA-N 300.380 -0.020 0 50 DBAA C[C@@H]1C[C@@H](NC(=O)Cn2cnc3c(O)nc(N)nc32)CCO1 1221010903 SVCFUEDSVJKAIT-SFYZADRCSA-N 306.326 -0.202 0 50 DBAA CNC(=O)CCN(C)C(=O)[C@H]1OCC(=O)N[C@@H]1c1ccccc1 1529106577 QBLUZRGFHLQLKJ-CABCVRRESA-N 319.361 -0.163 0 50 DBAA O=C1CN(C(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2)CCN1 1529160060 XKCOBNPXKJEQPB-KGLIPLIRSA-N 303.318 -0.799 0 50 DBAA Cc1nn2ncccc2c1C(=O)N1CC[C@]2(CNC(=O)CO2)C1 1772818373 RETAHGIERDAATL-HNNXBMFYSA-N 315.333 -0.231 0 50 DBAA C=CC(=O)N1CC(C(=O)N[C@H](Cc2ccccc2)C(N)=O)C1 1875386903 DJOXPVQWHRQZLE-CYBMUJFWSA-N 301.346 -0.156 0 50 DBAA Cc1n[nH]c(C)c1CCC(=O)N1CCN2CCNC(=O)[C@@H]2C1 67649192 WIQSWLXKQBKIES-ZDUSSCGKSA-N 305.382 -0.398 0 50 DBAA Cc1ccc(=O)n(CC(=O)N2CC[C@@H]3NCCC[C@@]3(CO)C2)n1 216990028 IKPIRSJXGCLVCQ-BBRMVZONSA-N 320.393 -0.485 0 50 DBAA COc1ccc2cnn(CC(=O)N[C@@H](C)CO)c(=O)c2c1OC 253396351 BANNEDOJGFLQHX-VIFPVBQESA-N 321.333 -0.089 0 50 DBAA Cc1noc([C@H]2CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)n1 299768504 KOCKPQKQZCLRGL-JTQLQIEISA-N 319.321 -0.035 0 50 DBAA Cn1ncc2c(=O)n(CC(=O)N3CCOC[C@H]3C3CC3)nnc21 371365517 FCIZDUQQPGADEW-NSHDSACASA-N 318.337 -0.838 0 50 DBAA COCCc1noc([C@H](C)NC(=O)CN2CCN(C)C2=O)n1 426489527 JCWLPACUDNCCCM-VIFPVBQESA-N 311.342 -0.197 0 50 DBAA CC1(C)[C@H](NC(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)[C@@H]2CCCO[C@H]21 669194217 PIERIJUINZYBBV-YHBOFVJASA-N 311.378 -0.281 0 50 DBAA CO[C@@H]1CN(Cc2nc(N(C)C)no2)C[C@H]1c1cn(C)nn1 886072035 KWBYQPLMGXWLEG-GXSJLCMTSA-N 307.358 -0.122 0 50 DBAA O=C(c1ccccc1-c1nn[nH]n1)N1C[C@H]2[C@@H](C1)C2(CO)CO 1857699640 XIBQEFVRBBHFOI-TXEJJXNPSA-N 315.333 -0.461 0 50 DBAA O=C(NCC(=O)N1CC[C@H]2CCNC[C@H]21)c1ncccc1O 1875269911 RRNGLRPDHGBVCR-GHMZBOCLSA-N 304.350 -0.273 0 50 DBAA C[C@]1(NC(=O)N[C@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1 4016037 GZHRVYXTBFWKGI-WPRPVWTQSA-N 310.397 -0.950 0 50 DBAA O=C(CCCn1cnnn1)N1CCC2(CC1)OCCC[C@@H]2O 91858232 LZNLTVIJGXUKQE-LBPRGKRZSA-N 309.370 -0.014 0 50 DBAA CNC(=O)c1noc(CNc2cc([C@H]3C[C@@H](O)C3)nc(N)n2)n1 252572253 ZBAUKCBWZHNYPP-KNVOCYPGSA-N 319.325 -0.348 0 50 DBAA NC(=O)c1cncc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)n1 299770726 QNJOZKIZHQULBO-QWRGUYRKSA-N 301.310 -0.483 0 50 DBAA COCCN1C[C@H](C(=O)N2CCn3c(C)nnc3C2)CC1=O 364019954 NTCRRZHSSYIBKU-LLVKDONJSA-N 307.354 -0.576 0 50 DBAA Cn1ccnc1NC(=O)[C@H]1[C@@H]2CC[C@@]3(CN(CCN)C(=O)[C@@H]13)O2 1529147092 UEDPTJMHWQKEOQ-ZVXAKGHKSA-N 319.365 -0.677 0 50 DBAA Cc1nccn1CCCC(=O)NC[C@@]1(CO)COCCN1C 1615056436 XPADZSZYRGHPQQ-OAHLLOKOSA-N 310.398 -0.219 0 50 DBAA N=c1[nH]c(CCC(=O)N[C@H]2CCO[C@H](CO)[C@H]2O)cs1 1857709744 OWKBSILWKXAQFC-NGZCFLSTSA-N 301.368 -0.885 0 50 DBAA Cn1nc(CNC(=O)[C@H]2CCO[C@@H]2CN)c2ccccc2c1=O 1875287635 SNZSKGHDWKKNQC-GXTWGEPZSA-N 316.361 -0.087 0 50 DBAA COC1(C(=O)N2CCO[C@H](c3nc(=O)o[nH]3)C2)CCOCC1 2325821887 KDCRLVCKLZQAOM-VIFPVBQESA-N 313.310 -0.542 0 50 DBAA NC(=O)CNC(=O)[C@H]1CCC(=O)N(CCc2ccccn2)C1 91663936 WNAANGVACATFLC-NSHDSACASA-N 304.350 -0.536 0 50 DBAA CCNC(=O)NC(=O)[C@H](C)N1CCN(C[C@@H](C)O)C[C@@H]1C 189553003 QZYIVRDXLGSRPO-TUAOUCFPSA-N 300.403 -0.393 0 50 DBAA Cc1cc(=O)cc(C(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)[nH]1 222248258 BEUFMVXFPHVIMN-NEPJUHHUSA-N 309.322 -0.927 0 50 DBAA N[C@H]1CC[C@@H](n2cc(C(=O)N3CCNC[C@@H](O)C3)nn2)CC1 240662466 PLJUOBBNFYCBMD-GRYCIOLGSA-N 308.386 -0.873 0 50 DBAA O=C(CCn1cnnn1)N[C@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1 244873190 WLNVOAZLWDEHDD-KWCYVHTRSA-N 316.365 -0.043 0 50 DBAA O=C(CN1CCC[C@@](O)(Cn2ccnn2)C1)NCC(F)(F)F 284658756 WAFOMOAGMYPQGL-NSHDSACASA-N 321.303 -0.217 0 50 DBAA CN(C)c1ccc(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 299783694 WPGPGHFHEWIRES-CHWSQXEVSA-N 312.391 -0.431 0 50 DBAA CNC(=O)[C@H]1CN(C(=O)[C@@H](NC(=N)O)C(C)(C)C)CCO1 330461428 SDTDZCFSTLWXOY-RKDXNWHRSA-N 300.359 -0.543 0 50 DBAA O=C(Cn1cnnn1)N[C@H]1CCOC[C@@H]1Oc1ccccn1 1565517144 LSZAEMXLAVTAEN-QWRGUYRKSA-N 304.310 -0.579 0 50 DBAA CC[C@@H](C)[C@H](C(=O)NCCS(=O)(=O)N(C)C)n1cnnn1 1615152171 VGDZWYHOHWTCMV-NXEZZACHSA-N 318.403 -0.732 0 50 DBAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCNCCCNC1=O 1704316982 FWRRSBZNQUQOBT-DGCLKSJQSA-N 312.414 -0.478 0 50 DBAA Cc1ocnc1C(=O)N[C@H]1COC[C@H]1CS(=O)(=O)N(C)C 1704337778 DKUMSSJIRQVPHO-UWVGGRQHSA-N 317.367 -0.381 0 50 DBAA Cc1cc2[nH]c(CN3C[C@@H]4COC[C@]4(C(=O)O)C3)cc(=O)n2n1 1800410909 DDOLQAGUENCORL-MEBBXXQBSA-N 318.333 -0.136 0 50 DBAA CC[C@]1(C(=O)O)CCN(C(=O)c2cn(C)c(=O)n(C)c2=O)C1 1875291788 LSDBBRUVUCJUHA-AWEZNQCLSA-N 309.322 -0.589 0 50 DBAA CN(CCNC(=O)c1cnc2c(=O)[nH]ccc2c1)S(C)(=O)=O 2325875490 UIOGSHVLMIYLNQ-UHFFFAOYSA-N 324.362 -0.456 0 50 DBAA O=S1(=O)C[C@H](O)[C@@H](NNC(=S)Nc2ccccc2)C1 1216055 RBAKDQSYVJNMMK-UWVGGRQHSA-N 301.393 -0.365 0 50 DBAA O=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12 149558706 WJFHBZYDHHWPRW-UXXRCYHCSA-N 307.302 -0.574 0 50 DBAA CN(CC(=O)N[C@@H]1CCOC[C@H]1OCCO)Cc1cccnc1 220676198 MYRDKYJAMZAKKH-HUUCEWRRSA-N 323.393 -0.204 0 50 DBAA Nc1nc(NCCCN2CCNC(=O)C2)cc([C@H]2C[C@@H](O)C2)n1 244734573 NIDBIHRRYUNAIG-PHIMTYICSA-N 320.397 -0.469 0 50 DBAA CC[C@@H](NS(=O)(=O)c1ccc(CC(=O)O)cc1)C(N)=O 379292134 KPUKUSXQXAVWQQ-SNVBAGLBSA-N 300.336 -0.144 0 50 DBAA CCc1[nH]nc2c1CN(S(=O)(=O)N1CCN(C)CC1)CC2 823545299 PERVTXBQHIRBCD-UHFFFAOYSA-N 313.427 -0.178 0 50 DBAA CNS(=O)(=O)CCNS(=O)(=O)NCc1ccccc1 72138754 DGQDJQHANLSCTB-UHFFFAOYSA-N 307.397 -0.840 0 50 DBAA CN1CCCCC[C@@H]1C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1 91440759 WSEHUVHVOBAFPE-GFCCVEGCSA-N 320.397 -0.037 0 50 DBAA C[C@H]1CN(C(=O)c2ccc3nncn3c2)CCN1S(C)(=O)=O 180303804 STGCVTQGAXEOFJ-JTQLQIEISA-N 323.378 -0.165 0 50 DBAA CC[C@]1(O)CCN(C(=O)Cn2nc(C)c(C)cc2=O)C[C@@H]1O 212060567 PYNAQTJXKWECCF-WFASDCNBSA-N 309.366 -0.406 0 50 DBAA CC[C@@H](NC(=O)Cc1c[nH]c(=O)n(C)c1=O)c1ccnn1C 219229440 AUMKJQJPJQNVRR-SNVBAGLBSA-N 305.338 -0.383 0 50 DBAA NC(=O)c1ccc(OCC(=O)N2CCO[C@H]3CNC[C@H]32)cc1 367181522 YTJBGLZCRMNGOI-OLZOCXBDSA-N 305.334 -0.637 0 50 DBAA CC(C)CN1C[C@@H](C(=O)NCCc2nc(N)n[nH]2)CCC1=O 426444868 DNILSYXSHQQPRV-JTQLQIEISA-N 308.386 -0.060 0 50 DBAA CCc1ncc(S(=O)(=O)N2CCN3C(=O)OC[C@@H]3C2)[nH]1 823484442 DOIWWADQBXRZTP-QMMMGPOBSA-N 300.340 -0.203 0 50 DBAA Cn1ncc2c(O)nc(CN3CCOC[C@@H](C(=O)O)C3)nc21 1775978215 CURBUCZVNPEAQD-QMMMGPOBSA-N 307.310 -0.398 0 50 DBAA Cn1nnnc1[C@@H]1CN(C(=O)c2cccn3cnnc23)CCO1 2356143816 XLBWTYBBZIOMGI-JTQLQIEISA-N 314.309 -0.534 0 50 DBAA O=C(NC[C@H]1COc2ccccc2O1)C(=O)N1CCOCC1 2885219 KFHCKVWOCBPRKF-NSHDSACASA-N 306.318 -0.199 0 50 DBAA COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(O)cc1)NN2C 19169954 OJKKJFGOUYCZEV-AGIUHOORSA-N 305.334 -0.117 0 50 DBAA Cc1noc(C)c1S(=O)(=O)N1CCN2CCNC(=O)[C@@H]2C1 65372755 ODRKDEYHJIWDKD-JTQLQIEISA-N 314.367 -0.904 0 50 DBAA CN(C)C(=O)c1cccnc1N1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1 72418860 LECGUVNCAVQKHV-ZUZCIYMTSA-N 318.333 -0.580 0 50 DBAA NC(=O)CN1CCC[C@H](c2nc(CN3CCOCC3)no2)C1 96148336 JOKVMOIZNKAWIB-NSHDSACASA-N 309.370 -0.434 0 50 DBAA CCCNC(=O)NC(=O)CN(CCNS(C)(=O)=O)C1CC1 252494976 OJJMXCODBDBOTF-UHFFFAOYSA-N 320.415 -0.764 0 50 DBAA COC1(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CCC1 408172118 RWOFXPQDWPPJMO-LBPRGKRZSA-N 316.423 -0.113 0 50 DBAA CNC(=O)[C@@H]1CN(C(=O)c2ccc(OCC(=O)O)cc2)CCO1 659759311 DLPOGGGBTUUYPL-LBPRGKRZSA-N 322.317 -0.263 0 50 DBAA CS(=O)(=O)CCC(=O)N1CCC[C@@]2(CC1)CNC(=O)O2 952985173 PSWIIDSGYIVTAY-GFCCVEGCSA-N 304.368 -0.088 0 50 DBAA O=C(c1ccc(N[C@@H]2CCNC[C@H]2O)nc1)N1CCOCC1 1704309943 TXVMABFZJLBRAY-CHWSQXEVSA-N 306.366 -0.311 0 50 DBAA COc1cnc(N2C[C@H]3COC[C@@H](C2)CN3CC(=O)O)nc1 1704311940 FZMSNNIJRCUYGI-MNOVXSKESA-N 308.338 -0.293 0 50 DBAA O=C(NCc1nnc2n1CCC2)[C@H]1CC[C@H]2OCCN[C@@H]2C1 1857736833 YMXBFIMQZSYHTF-QJPTWQEYSA-N 305.382 -0.002 0 50 DBAA CCN(Cc1nc(COC)no1)C(=O)[C@@H]1CN(C)CC[C@@H]1O 2356156415 AQTMRVHUJDEZFX-MNOVXSKESA-N 312.370 -0.123 0 50 DBAA CS(=O)(=O)N1CCC[C@H](C(=O)N2CCC[C@@H](C(=O)O)C2)C1 162189010 XPTTUBRVNNQPBO-WDEREUQCSA-N 318.395 -0.019 0 50 DBAA Cc1nc(N)sc1CC(=O)N1CCO[C@H](C(=O)N(C)C)C1 584897081 NPVXOODEIIJSDB-VIFPVBQESA-N 312.395 -0.108 0 50 DBAA Cn1cc(CC(=O)N2CCN([C@]3(C(=O)O)CCOC3)CC2)cn1 886078355 WZXGOSFKMWTTRU-OAHLLOKOSA-N 322.365 -0.650 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1coc(OC)n1)C2 952887412 DYIRDPYSOXHRGJ-OTYXRUKQSA-N 309.322 -0.092 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CN3CCOC3=O)C[C@H]2O)n[nH]1 1529189137 IENPCWDTFYQEGN-ZYHUDNBSSA-N 308.338 -0.468 0 50 DBAA C[C@@]12C[C@H](O)C[C@@](C)(OC1=O)[C@]2(O)/C=C/C(=C\C(=O)O)CO 1772820084 LYUJWBPVDZIFEZ-JXOMVMERSA-N 312.318 -0.247 0 50 DBAA O=C(c1cnc2n1CCOC2)N1CCO[C@@H](c2nc(=O)o[nH]2)C1 2325821814 CSEWMVMBBREJFU-SECBINFHSA-N 321.293 -0.697 0 50 DBAA CCc1nnc(CN(CC)C(=O)c2cc(=O)n(C)c(=O)n2C)o1 95527149 OTWILWOWSUEDHK-UHFFFAOYSA-N 321.337 -0.308 0 50 DBAA Cc1cccc2nc(CNC(=O)c3cn(C)c(=O)[nH]c3=O)cn12 214992625 BGRSFKCKCJRDSS-UHFFFAOYSA-N 313.317 -0.040 0 50 DBAA CCOCCn1nc(C)cc1C(=O)NC[C@H]1CN(C)C(=O)CO1 221434556 HPCZSOZVPCSKSV-LBPRGKRZSA-N 324.381 -0.185 0 50 DBAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCCN1CCCC1=O 225749778 LDUVVSZUEINDHN-VCDKRKBESA-N 308.334 -0.231 0 50 DBAA C[C@H]1C(=O)N(C)CCN1C(=O)NCCSc1nnnn1C 426486161 MUBHPTXXJFRWTO-QMMMGPOBSA-N 313.387 -0.826 0 50 DBAA O=C(NCc1nnnn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 426623109 VLXCLYUSSIRKIA-JTQLQIEISA-N 321.362 -0.287 0 50 DBAA CN(C)C[C@@H]1COCCN(C(=O)CN2CCCN(C)CC2)C1 584890936 WIMKBMMHGZGOBK-HNNXBMFYSA-N 312.458 -0.340 0 50 DBAA COCCCCN1CCN(C(=O)CNS(C)(=O)=O)CC1 584897268 NARAZSMAHGAKHK-UHFFFAOYSA-N 307.416 -0.894 0 50 DBAA CCn1nc(C)c(C(=O)N2C[C@@H]3COCC[C@]3(C(=O)NC)C2)n1 952849834 HBYFWKXMGHIXHE-ABAIWWIYSA-N 321.381 -0.169 0 50 DBAA O=C(O)C[C@@H](O)CNS(=O)(=O)c1ccc(O)c(C(=O)O)c1 1775997903 OWRQERAAXCYDNC-ZCFIWIBFSA-N 319.291 -0.796 0 50 DBAA COC(=O)CN(C)C(=O)C[C@@H]1C(=O)NCCN1CC(C)(C)C 13594057 IUFFLARXVMCHAA-LLVKDONJSA-N 313.398 -0.146 0 50 DBAA CN1C(=O)C[C@@H](NCCc2ccc(S(N)(=O)=O)cc2)C1=O 18190024 WXQNWHWJDFWRDQ-LLVKDONJSA-N 311.363 -0.777 0 50 DBAA O=C1NCCN2CCN(C(=O)c3scc4c3OCCO4)C[C@H]12 65423195 NKQUMTYBJQHFDT-SECBINFHSA-N 323.374 -0.225 0 50 DBAA NC(=O)CNC[C@]1(O)CCCN(CCc2ccccc2)C1=O 67974608 PHNALHDRQJHJTN-MRXNPFEDSA-N 305.378 -0.343 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCC[C@H]1COc2ccccc2O1 95387192 YHPYWOBLRJVVPV-JTQLQIEISA-N 319.317 -0.116 0 50 DBAA CCC(C)(C)NC(=O)Cn1ncc(N2CCNCC2)cc1=O 95505549 YPZNIRRLVHZSJG-UHFFFAOYSA-N 307.398 -0.042 0 50 DBAA CC(=O)C(Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(C)=O 100715759 MZWQNNPRAFUZDA-UHFFFAOYSA-N 310.335 -0.401 0 50 DBAA CCCCc1nc(CN2C[C@@H](O)[C@H](N(C)CC(=O)O)C2)no1 328604604 KHWJFXCXYKTCMX-GHMZBOCLSA-N 312.370 -0.026 0 50 DBAA O=C1CNC(=O)N1CCN1C(=O)N[C@H](Cc2ccccc2)C1=O 348897037 GLHOTIHFBBSNST-LLVKDONJSA-N 316.317 -0.299 0 50 DBAA COCCN(C)CC(=O)N1CCC2(CC1)CC(=O)NC(=O)C2 670453817 XASBTSJQXGJAJJ-UHFFFAOYSA-N 311.382 -0.390 0 50 DBAA CCS(=O)(=O)NCCN1C[C@@H](OC)[C@H](c2cn(C)nn2)C1 886074550 NMFWONMGKSWVRF-CMPLNLGQSA-N 317.415 -0.831 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNC(=O)c2cccc3cnnn23)N1C 1875403365 UTYGNZIPLNGHQI-ABAIWWIYSA-N 319.365 -0.459 0 50 DBAA CCN1CCN(Cc2cc(C(=O)N3CC[C@@H](N)C3)no2)CC1 67489605 SKPDVZXBWVLOPE-GFCCVEGCSA-N 307.398 -0.015 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1S(=O)(=O)Cc1ccc(C)cc1 67605344 KDAGAROPNQTIHG-STQMWFEESA-N 311.407 -0.028 0 50 DBAA CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1ccc(OC)nc1OC 67851758 JSWRUKDJMHQELU-KOLCDFICSA-N 322.365 -0.223 0 50 DBAA O=C(Cn1cnc2ccsc2c1=O)N1CCOC[C@@H](CO)C1 77342999 RMRYVXKBUQWWMT-SNVBAGLBSA-N 323.374 -0.075 0 50 DBAA COCCN1C[C@@H](CNc2nc3c(c(=O)[nH]2)CCNC3)CC1=O 82145996 ODZYILHAGCINSS-SNVBAGLBSA-N 321.381 -0.678 0 50 DBAA CCN(C[C@H](O)c1cccc(O)c1)C(=O)CN1C(=O)CNC1=O 91745732 ALIINGBLSAJSSV-LBPRGKRZSA-N 321.333 -0.174 0 50 DBAA Cc1cc(=O)cc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)n1C 220453083 JPGNAEPHXYABNE-DGCLKSJQSA-N 324.333 -0.318 0 50 DBAA O=C(O)[C@H]1CCCN(C(=O)Cn2nc3ccccn3c2=O)C1 238071415 KMUUPHKHHBOQBV-JTQLQIEISA-N 304.306 -0.181 0 50 DBAA COC[C@H](O)CN1CCN(c2cncc3nc(C)nn23)CC1 328630318 JFWZBCOLTFSSIP-GFCCVEGCSA-N 306.370 -0.438 0 50 DBAA Cc1cc(NC(=O)[C@H](C)N2CCC[C@@]3(C2)NC(=O)NC3=O)on1 333111777 FOOJWNQCROMICQ-XPTSAGLGSA-N 321.337 -0.016 0 50 DBAA CCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@](C)(CO)OC)C1 585090981 JZUGYHICAUUEQG-WCQYABFASA-N 322.427 -0.438 0 50 DBAA C[C@@H](NC(=O)COCC(N)=O)c1nc(-c2ccccn2)no1 670435042 AVQFNFDYRNJZFP-MRVPVSSYSA-N 305.294 -0.189 0 50 DBAA CCc1c(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)cnn1C 885301487 IOCKTKACNRLJIL-VIFPVBQESA-N 300.384 -0.267 0 50 DBAA CN(C)Cc1ccccc1CN(C)C(=O)Cn1[nH]nnc1=N 952989825 DGCJMBUIYSYGAS-UHFFFAOYSA-N 303.370 -0.194 0 50 DBAA O=C1CC[C@@H](NC(=O)c2cn(CC(F)(F)F)cn2)C(=O)N1 1199396280 QQMIJFPQDSWUJI-ZCFIWIBFSA-N 304.228 -0.020 0 50 DBAA O=C(Cc1ccc(O)c(Cl)c1)N[C@H]1CS(=O)(=O)C[C@@H]1O 1565528963 RFZGNUNTWCTWSF-ONGXEEELSA-N 319.766 -0.138 0 50 DBAA CC(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1ccc2nn[nH]c2c1 1565530564 LZVXSXCKFLVRBJ-VZLIPTOUSA-N 315.333 -0.020 0 50 DBAA COc1cc(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)nc(N)n1 1704305573 LKZOXIBEBBOHTA-GXTWGEPZSA-N 324.381 -0.061 0 50 DBAA Nc1cc(N2CCCN(C(=O)CN3CCCC3=O)CC2)ncn1 1772815034 CHEKTQJOAROCGL-UHFFFAOYSA-N 318.381 -0.280 0 50 DBAA O=C([C@H]1CCc2ncnn2C1)N1CCN(c2nc[nH]n2)CC1 1857732163 FLDWKGSQLPHTNU-JTQLQIEISA-N 302.342 -0.693 0 50 DBAA COCCOCC(=O)N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1 91327024 QNIQWEZGTFKLFZ-FZMZJTMJSA-N 300.355 -0.486 0 50 DBAA O=C(c1ccc(O)nn1)N1C[C@H](CO)[C@H](CN2CCCC2)C1 91665865 AFSPDJUJLICJQD-VXGBXAGGSA-N 306.366 -0.042 0 50 DBAA CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1cc[nH]c(=O)c1 230174819 ZGMYDONBGMRTIH-NSHDSACASA-N 313.379 -0.081 0 50 DBAA C[C@@]1(c2ccc(C(=O)N3CCNCC3)cc2)NC(=O)NC1=O 237368425 CIGDIHDCCLZTIE-HNNXBMFYSA-N 302.334 -0.213 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(Cc2cnn3ccccc23)CCO1 275550432 FXVGZJGPRSLVKY-AWEZNQCLSA-N 317.393 -0.048 0 50 DBAA CN(C)S(=O)(=O)NCCNC(=O)c1cc(N)nc(Cl)c1 294630546 JPYHPGJAOUTBOC-UHFFFAOYSA-N 321.790 -0.557 0 50 DBAA Cn1cc(C2CCN(C(=O)Cn3ncn(C)c3=O)CC2)cn1 329431268 KIYHKEUWFSAJGG-UHFFFAOYSA-N 304.354 -0.279 0 50 DBAA Cn1cc(N2CCN(C(=O)CCc3cnc[nH]3)CC2=O)cn1 329525247 HBDVTIDVZMPHTL-UHFFFAOYSA-N 302.338 -0.049 0 50 DBAA O=C(O)C(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1 396746406 ZEAPJFVFDVJAQY-UHFFFAOYSA-N 302.290 -0.297 0 50 DBAA CC(=O)N1CCC[C@H](Nc2nc3c(c(O)nc(=O)n3C)n2C)C1 534652994 HASSATGBHAFHGS-VIFPVBQESA-N 320.353 -0.205 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(c3ncnc4c3CCC4)C2)C1 888098630 JKUVOGGTUARKHI-SNVBAGLBSA-N 315.377 -0.252 0 50 DBAA COCCCN1CCN(CCOC)[C@H]2CS(=O)(=O)C[C@H]21 1565516080 KCGVWLVJYPGJGF-OLZOCXBDSA-N 306.428 -0.548 0 50 DBAA Cn1nc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@H]2N2CCCC2)ccc1=O 1565530743 FKMZZYOXXGJZCY-PUPMMZHASA-N 318.377 -0.238 0 50 DBAA COC(=O)/C=C/C(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1nccn1C 1875379228 PWBGKZACIRRXTJ-OCWBNZRBSA-N 320.349 -0.215 0 50 DBAA Cc1cccc(=O)n1CCC(=O)N1CCC(O)(C(=O)O)CC1 71754263 OVEHERVTCRIZBG-UHFFFAOYSA-N 308.334 -0.015 0 50 DBAA CN(C)Cc1nnc(C(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)o1 71779966 XIRZXXLHQVJPGV-RYUDHWBXSA-N 323.397 -0.198 0 50 DBAA CN(CCCc1nccn1C)C(=O)CC[C@H]1NC(=O)NC1=O 91757702 DZJNPFZJMHCIAB-SNVBAGLBSA-N 307.354 -0.201 0 50 DBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCN(c2cnn(C)c2)CC1 173665129 JHWZTEKPNZAFGU-CYBMUJFWSA-N 323.422 -0.010 0 50 DBAA CN(C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)[C@H]1CCNC1 179056652 AZQQFCFEAXEYCK-JTQLQIEISA-N 317.349 -0.934 0 50 DBAA Cc1cccnc1NCCNC(=O)Cn1cc(C)c(=O)[nH]c1=O 220716912 JACIBLYKAMCTJT-UHFFFAOYSA-N 317.349 -0.223 0 50 DBAA Cc1cc(C[C@H](C)NC(=O)c2cnc3nc[nH]n3c2=O)n[nH]1 221442911 VDFQPBZIPSPEJM-ZETCQYMHSA-N 301.310 -0.190 0 50 DBAA Cn1ncc2c(=O)n(CC(=O)N3CCOC[C@@H]3C3CC3)nnc21 371365514 FCIZDUQQPGADEW-LLVKDONJSA-N 318.337 -0.838 0 50 DBAA Cc1ccc(S(N)(=O)=O)c(N2CCO[C@@H](CO)C2)c1F 631154275 UKUIHVARQPBOAJ-SECBINFHSA-N 304.343 -0.021 0 50 DBAA CS(=O)(=O)N1CC[C@H](Cn2ncn(-c3ccncc3)c2=O)C1 664027510 HPCHXJUMKVUVHX-NSHDSACASA-N 323.378 -0.290 0 50 DBAA COCCN1CCCN(C(=O)C2(S(C)(=O)=O)CC2)CC1 684264940 KJBHELDEBNZNTB-UHFFFAOYSA-N 304.412 -0.256 0 50 DBAA Cc1nnc2n1C[C@H](C(N)=O)N(C(=O)CN1CCC(C)CC1)C2 818350229 LAMSPPFLRPMJPD-GFCCVEGCSA-N 320.397 -0.485 0 50 DBAA CCn1ccnc(N2CCN([C@]3(C(=O)O)CCOC3)CC2)c1=O 1597911633 XVALMSSYUSTDBA-OAHLLOKOSA-N 322.365 -0.371 0 50 DBAA Cc1cc(S(=O)(=O)N2CC[C@@]3(CNC(=O)CO3)C2)n(C)n1 1772805264 KJYBYCONSVQRNT-GFCCVEGCSA-N 314.367 -0.992 0 50 DBAA O=C(c1cc(O)nc(C2CC2)n1)N1CCN2C(=O)NC[C@H]2C1 1875266914 KBCANQUWUJNUMC-VIFPVBQESA-N 303.322 -0.091 0 50 DBAA Cc1n[nH]c(C)c1[C@H]1COCCN1C(=O)Cn1cnnc1O 444296526 YQAYSJGZVYQMEP-SNVBAGLBSA-N 306.326 -0.076 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1S(=O)(=O)c1ccnn1C 643704409 RFPKPMGGKYJINW-GFCCVEGCSA-N 316.383 -0.664 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)CC3(O)CCC3)C2)C1 685942196 LXZAOFSYJRBXIZ-JTQLQIEISA-N 309.366 -0.903 0 50 DBAA COc1cc2c(nn1)CCN(C(=O)[C@H]1CN3CCCN1CC3)C2 952888077 LVSGKDATPRSCDZ-CQSZACIVSA-N 317.393 -0.240 0 50 DBAA NCCCN(CCCN)CCCCN(CCCN)CCCN 4977310 LYBWJVKFJAIODE-UHFFFAOYSA-N 316.538 -0.234 0 50 DBAA in-man COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cnn2c1CCCC2 72145812 ZSNNTUNBUSZZNV-GFCCVEGCSA-N 320.349 -0.277 0 50 DBAA CN1CC[C@]2(CCC1=O)CN(C(=O)Cn1ccnn1)CCN2C 91664346 RGDHITCYSRLQJL-OAHLLOKOSA-N 320.397 -0.567 0 50 DBAA CC[C@@H](NC(=O)CN1C(=O)CN(C)C1=O)c1ncnn1CC 426399277 UBRWJBMSRGEPNW-SECBINFHSA-N 308.342 -0.241 0 50 DBAA CS[C@H](C)CC(=O)N1Cc2nnc(O)n2C[C@H]1C(=O)O 579479392 ODYZNAZGLHXPQN-RQJHMYQMSA-N 300.340 -0.079 0 50 DBAA CNC(=O)[C@]1(COC)CCCN1S(=O)(=O)c1cnn(C)c1 643705272 NCOHKZFEFAIXCV-GFCCVEGCSA-N 316.383 -0.664 0 50 DBAA COc1cc(N2CCO[C@H](c3nnnn3C)C2)nc(OC)n1 2356150049 JGRJKOKQCKOPDA-QMMMGPOBSA-N 307.314 -0.405 0 50 DBAA O=C(Cn1cnc2ccccc2c1=O)N1CCOC[C@@H](O)C1 77458210 XQMHAVYHXHXPQE-NSHDSACASA-N 303.318 -0.384 0 50 DBAA Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCNC[C@H]2O)cc1 77490095 LOUANLHMMNGEKT-ZIAGYGMSSA-N 305.378 -0.046 0 50 DBAA O=C(O)Cn1nc(C2CCOCC2)nc1C[C@H]1NC(=O)NC1=O 97136844 NPEDEZCFXBFHHI-MRVPVSSYSA-N 323.309 -0.993 0 50 DBAA Cc1cc(N2CCN(C[C@@H](O)CN3CCCC3=O)CC2)n[nH]1 187270523 NNDNWNZIJCRBIB-CYBMUJFWSA-N 307.398 -0.177 0 50 DBAA Cn1nnc(-c2cccc(NC(=O)NC[C@]3(O)CCNC3)c2)n1 299776487 LIXIMUVRBMVARB-AWEZNQCLSA-N 317.353 -0.277 0 50 DBAA O=C(Cn1cnnn1)N1CCN(C/C=C/c2ccccn2)CC1 585117564 LHQSNZFWFLCBAK-HWKANZROSA-N 313.365 -0.074 0 50 DBAA CN1CCO[C@@H](CNC(=O)Cn2cccn2)[C@@H]1c1ccnn1C 886027285 RPONTKJGFASPSK-ZFWWWQNUSA-N 318.381 -0.195 0 50 DBAA Cn1nnnc1CN1CCC(C[C@H]2OCC[C@H]2C(N)=O)CC1 952890513 VNVPHKRNUFJSLY-VXGBXAGGSA-N 308.386 -0.297 0 50 DBAA CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)C23CC(C(=O)O)(C2)C3)O1 1598116254 ALSFBCNVPBAYQP-YAGSZDGKSA-N 310.350 -0.007 0 50 DBAA Cc1nnc(CNS(=O)(=O)CC[C@@H]2CCS(=O)(=O)C2)o1 1857704954 MFPGNLCHLGHDHK-VIFPVBQESA-N 323.396 -0.378 0 50 DBAA CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)c3cn[nH]c3)C[C@H]2CO1 1857707160 GRQCFOJVQKKERT-AVGNSLFASA-N 321.381 -0.541 0 50 DBAA CN1CCN(C(=O)NC2CC(CS(C)(=O)=O)C2)[C@H]2C[C@H]21 2325828802 RKOAOYJDYJBTAO-HCWSGVFWSA-N 301.412 -0.093 0 50 DBAA CCN(CC)C(=O)Cn1cc(C(=O)N[C@@H](CO)C(C)C)nn1 12458430 OUGBOPNDWPEUHP-LBPRGKRZSA-N 311.386 -0.107 0 50 DBAA O=C(NC1CCCCC1)C(=O)N1CCC2(CC1)NCCNC2=O 67676925 YKKYCXQRWRXPPL-UHFFFAOYSA-N 322.409 -0.484 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CN(C)Cc1cccnc1 67713249 HDUVSGCPWYYTTD-OLZOCXBDSA-N 305.382 -0.812 0 50 DBAA CCOC(=O)CNS(=O)(=O)c1c(C(=O)OCC)cnn1C 87489300 WJUCVULMDZJZNI-UHFFFAOYSA-N 319.339 -0.562 0 50 DBAA in-vitro CC(C)c1nnsc1CNC(=O)c1cc(=O)n(C)c(=O)n1C 95503608 KGRCECVSJBIYBB-UHFFFAOYSA-N 323.378 -0.011 0 50 DBAA COCCN1C[C@H](CNC(=O)c2cccn(C)c2=O)CC1=O 426477850 FMBJQYHIHDJQOE-NSHDSACASA-N 307.350 -0.390 0 50 DBAA CCn1cc(S(=O)(=O)N2CCN(C)[C@@H](CCO)C2)cn1 670474303 SMOUBSQDVFWRID-NSHDSACASA-N 302.400 -0.410 0 50 DBAA CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2ccncc2)CCO1 681942727 OIYBMERXUVQYOC-ZDUSSCGKSA-N 321.333 -0.144 0 50 DBAA Cc1ccc(O)c(CN2CCN([C@@]3(C(N)=O)CCOC3)CC2)n1 886026749 WHFOODLIUYENEK-INIZCTEOSA-N 320.393 -0.142 0 50 DBAA CO[C@@H]1CCNC[C@@H]1NC(=O)CSc1nnc(N)s1 1506424202 JNLGDPHBDUFIGS-NKWVEPMBSA-N 303.413 -0.295 0 50 DBAA Cc1cc(C)n(CC(=O)N2CCO[C@H]3C[C@H](CO)C[C@@H]32)c(=O)n1 1857701602 RHFYUAHVKOPORH-RDBSUJKOSA-N 321.377 -0.142 0 50 DBAA C=CC(=O)N(C)CC(=O)N1CCN(S(C)(=O)=O)C(C)(C)C1 1875370690 ZKDPBBMCSDEUGS-UHFFFAOYSA-N 317.411 -0.487 0 50 DBAA Cc1o[nH]c(=NC(=O)C(=O)N(C)CCN2CCCC2=O)c1C 2325707084 ZZJZQPLUBOQNFP-UHFFFAOYSA-N 308.338 -0.267 0 50 DBAA CN1CCC[C@@]2(CCN(C(=O)CCCS(N)(=O)=O)C2)C1=O 67713427 CTQHUJDZHJZODC-ZDUSSCGKSA-N 317.411 -0.474 0 50 DBAA CC(C)[C@H]1CN(C(=O)CCNS(C)(=O)=O)C[C@@H]1N(C)C 91476652 UEXJXVDXZOWVNT-NEPJUHHUSA-N 305.444 -0.030 0 50 DBAA O=C(Cc1nc2ccccc2o1)N1CCN(CCO)C[C@H](O)C1 97413407 CKCBYTWZLZGSJP-LBPRGKRZSA-N 319.361 -0.132 0 50 DBAA CCS(=O)(=O)CC(=O)N(CC1CC1)C[C@@H]1CN(C)CCO1 328631176 KDWPLSLNKYDBSZ-ZDUSSCGKSA-N 318.439 -0.010 0 50 DBAA CCCn1cnnc1CNC(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1 426667108 QEUKPUPOQGSGAP-RNJOBUHISA-N 323.397 -0.039 0 50 DBAA COCCN1CC[C@@H](CN(C)C(=O)Cc2cc(O)nnc2O)C1 584895373 NQEUHDQRDDIUQR-NSHDSACASA-N 324.381 -0.143 0 50 DBAA O=C(CN1CCCC[C@@H](O)C1=O)NCCC1(O)CCOCC1 644477679 WSEVDVQXKDWXIB-GFCCVEGCSA-N 314.382 -0.592 0 50 DBAA C[C@@H]1C(=O)N(C)CN1c1ncnc(N2CN(C)C(=O)[C@H]2C)c1F 1615614795 RLHBWUVHOOPOQH-RKDXNWHRSA-N 322.344 -0.136 0 50 DBAA CC(C)N1CCN2C(=O)[C@H](NC(=O)/C=C/CN(C)C)C[C@@H]2C1 1875374310 JPOHXNOOKICNFI-QAMKJQMISA-N 308.426 -0.086 0 50 DBAA Cc1cn([C@H]2CC[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O 1610271 WVNRRNJFRREKAR-HTQZYQBOSA-N 306.211 -0.368 0 50 DBAA COc1ccc(C(=O)N2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)cc1 14539769 MWHHUULNQZUSRS-ZWNOBZJWSA-N 317.345 -0.134 0 50 DBAA biogenic S=C1N(CN2CCOCC2)CCN1CN1CCOCC1 19314350 ACVHCNQDPAFJCU-UHFFFAOYSA-N 300.428 -0.532 0 50 DBAA O=C(Cn1ccnn1)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1 91381754 FBQHJQDCSXQUEL-ZIAGYGMSSA-N 323.397 -0.933 0 50 DBAA Cc1nnc(SCCNC(=O)CCNS(C)(=O)=O)s1 219340146 MMYJCCKXRSGFFS-UHFFFAOYSA-N 324.453 -0.006 0 50 DBAA NC(=O)CO[C@H]1CCOC[C@H]1NC(=O)c1nc2cccnc2[nH]1 223121500 DFPVCNQYCRMEMQ-ZJUUUORDSA-N 319.321 -0.653 0 50 DBAA CNS(=O)(=O)CC(=O)N1CCN(Cc2ccccn2)CC1 267708289 RSNKFBUKXUDPTD-UHFFFAOYSA-N 312.395 -0.725 0 50 DBAA O=[P@]1(O)N=P(O)(O)N[P@@](=O)(O)N[P@@](=O)(O)N1 328579960 ZIEFFJIFLJRGPG-UHFFFAOYSA-N 315.980 -0.999 0 50 DBAA C[C@@H]1C(=O)NCCCN1Cc1nnnn1CC1CCOCC1 364610803 WWMRNVAGMVYMGX-LLVKDONJSA-N 308.386 -0.190 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)N2CCC(C3(O)CC3)CC2)C1 1772813725 QRWFWGKEJIAPLK-LBPRGKRZSA-N 309.410 -0.053 0 50 DBAA CCNC(=O)CNC(=O)CNS(=O)(=O)c1ccc(C)cc1 3112407 COJRWGGKENZQMJ-UHFFFAOYSA-N 313.379 -0.474 0 50 DBAA O=S1(=O)C[C@@H](N2CCN(Cc3ccccc3)CC2)[C@@H](O)C1 19820017 SWEHKQMMDJFMJW-CABCVRRESA-N 310.419 -0.038 0 50 DBAA CCc1c(C)cc(C(=O)N2C[C@H](N)C[C@H]2C(=O)NC)c(=O)n1C 67983450 WUNIZCOMYAIJJZ-MFKMUULPSA-N 320.393 -0.456 0 50 DBAA Nc1cc(N2CCN(C(=O)C3CCOCC3)C[C@@H](O)C2)ncn1 97547660 LQUIOHFOIGMUMF-LBPRGKRZSA-N 321.381 -0.505 0 50 DBAA O=C(N1CCNC[C@@H](O)C1)C1(S(=O)(=O)c2ccccc2)CC1 97642181 HUZRORMBWMGKFJ-GFCCVEGCSA-N 324.402 -0.214 0 50 DBAA NC(=O)C1(C(=O)N2CCN(Cc3ccccc3)C[C@@H](O)C2)CC1 97732578 DSGVENMVWDLCRH-CQSZACIVSA-N 317.389 -0.043 0 50 DBAA Cc1cc(=O)[nH]c(CCNC(=O)[C@H](N)c2c(C)n[nH]c2C)n1 223397681 UMIPVBAESWTVSK-CYBMUJFWSA-N 304.354 -0.223 0 50 DBAA O=C(O)[C@H]1COCCN1C(=O)Cn1cnc2ccccc2c1=O 268995118 VOHRTSPMWYOQID-GFCCVEGCSA-N 317.301 -0.292 0 50 DBAA CN1CC[C@@H]2OCCN(S(=O)(=O)Cc3ccon3)[C@H]2C1 285005002 LQSOSGMZKORTPC-RYUDHWBXSA-N 301.368 -0.091 0 50 DBAA O=C1CC[C@H](NC(=O)CS(=O)(=O)C2CCCC2)C(=O)N1 333225418 FSPUAYXYRWBIJL-VIFPVBQESA-N 302.352 -0.735 0 50 DBAA C[C@H]1CN(C)[C@H](C)CN1c1nc2c(c(O)nc(=O)n2C)n1C 408435862 QUQHCZPXFDCMFU-BDAKNGLRSA-N 306.370 -0.099 0 50 DBAA CNCc1nnc(SCCCS(=O)(=O)N(C)C)n1C 426465131 HYRPFWTUTOIDKY-UHFFFAOYSA-N 307.445 -0.092 0 50 DBAA CN(C)C(=O)CN1CCCN(C(=O)NCc2ncc[nH]2)CC1 426513644 LZRGCINVLGKNDV-UHFFFAOYSA-N 308.386 -0.285 0 50 DBAA O=C(NCCNC(=O)c1ccc(F)cc1)N[C@H]1CCNC1=O 534647347 GWPQHDFBFPIPDJ-NSHDSACASA-N 308.313 -0.257 0 50 DBAA O=C(NC[C@H](n1cncn1)C(F)(F)F)[C@@]1(O)CCCNC1 638885709 RYEYTMKCFJBWCJ-WCBMZHEXSA-N 307.276 -0.388 0 50 DBAA CN1C(=O)NC2(CCN(S(=O)(=O)c3ccoc3)CC2)C1=O 671681409 SKMNIXYAGSXKMY-UHFFFAOYSA-N 313.335 -0.016 0 50 DBAA COc1ccc(CN2CCN(C(=O)Cn3cnnn3)CC2)nc1 894451459 DCYFMPSURIETSB-UHFFFAOYSA-N 317.353 -0.579 0 50 DBAA COCCN(C)c1cnc(OC)cc1S(=O)(=O)NCCO 1875298702 KORMCZQCYTYRSI-UHFFFAOYSA-N 319.383 -0.557 0 50 DBAA O=C(c1ccc(Cn2cnnn2)cc1)N1CC[C@H](CO)[C@H](O)C1 72128278 JVQYBBUECXVENO-ZIAGYGMSSA-N 317.349 -0.463 0 50 DBAA CN1C[C@@]2(CCN(C(=O)c3c[nH]nc3-n3cnnn3)C2)OC1=O 72167144 UJMZGIIMORDGRW-GFCCVEGCSA-N 318.297 -0.948 0 50 DBAA CC(C)[C@@H]1CN(C(=O)c2cc(=O)n(C)c(=O)n2C)C[C@H]1N(C)C 95376845 XBJCDAYTMSDOGW-WCQYABFASA-N 322.409 -0.258 0 50 DBAA C[C@H]1CCNC[C@H]1NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 186666862 KKTKIRFSZYKZSJ-GXFFZTMASA-N 316.361 -0.196 0 50 DBAA O=C([C@H]1C[C@H](O)CN1)N1CCN(CCOc2ccccc2)CC1 238096097 ZEQWSQRUMWHHBR-GOEBONIOSA-N 319.405 -0.068 0 50 DBAA O=C(O)c1ccc(N[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-] 247353623 WSXIBFCYZCEIFR-UKKRHICBSA-N 314.250 -0.856 0 50 DBAA CC[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)cn1C)C(=O)O 263194903 UAXIGUBEUOGFQL-VIFPVBQESA-N 317.367 -0.132 0 50 DBAA CCN1CCO[C@H](C(=O)N2CC(n3cc(C(C)(C)O)nn3)C2)C1 374801795 OVUWBVXDIVXGID-LBPRGKRZSA-N 323.397 -0.391 0 50 DBAA Cc1cnc(CNC(=O)C(F)(F)C(=O)N2CCOCC2)nc1 583651849 UMGMWFVNQQDRTA-UHFFFAOYSA-N 314.292 -0.105 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cn[nH]c1 1704307963 NUZFWQDLQVOTMR-UWVGGRQHSA-N 302.356 -0.954 0 50 DBAA Cc1cccn2c(CC(=O)NCCN=c3nc[nH]n3C)cnc12 2356155408 FXZJUAOAYYWYMV-UHFFFAOYSA-N 313.365 -0.036 0 50 DBAA CC(C)(O)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]41C 31771386 RYEFFICCPKWYML-LTLAFLRWSA-N 310.302 -0.867 0 50 DBAA biogenic,world O=C(N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1)c1cncc(Cl)c1 67758530 IRCYNAPUMQNWRJ-UWVGGRQHSA-N 308.725 -0.436 0 50 DBAA Cc1cc(C)n(C2CN(C(=O)CC[C@@H]3NC(=O)NC3=O)C2)n1 91416484 HDGFIZYBSUTDHE-NSHDSACASA-N 305.338 -0.129 0 50 DBAA Cc1ccccc1[C@]1(O)CCN(C(=O)CN2C(=O)CNC2=O)C1 92106946 JJDWFPCGLRZGGV-INIZCTEOSA-N 317.345 -0.033 0 50 DBAA CN(C(=O)Cn1c(=O)[nH]c2ccccc2c1=O)[C@@H]1CCNC1 179100067 BSHKNQJEPSVJTH-SNVBAGLBSA-N 302.334 -0.490 0 50 DBAA CN(CC(=O)NC[C@H]1CN(C)C(=O)CO1)Cc1ccncc1 252500711 TULUWFOCUZWVRN-ZDUSSCGKSA-N 306.366 -0.513 0 50 DBAA CC[C@H](C)[C@@H](NS(C)(=O)=O)C(=O)N1CC[C@H](C(=O)O)C1 299743023 LPIGGZVOKFGJOX-LPEHRKFASA-N 306.384 -0.117 0 50 DBAA CN1CCN([C@H]2COC[C@@H]2NC(=O)[C@H]2CC[C@@H](O)CC2)CC1 534635640 OWVJNJXMRSVZHN-XGUBFFRZSA-N 311.426 -0.332 0 50 DBAA Cc1cccc(CCN2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)n1 670474312 HAIHZDARGJPJKY-AWEZNQCLSA-N 302.378 -0.083 0 50 DBAA COC[C@]1(C(=O)O)CCCN1C(=O)Cn1ccc(O)nc1=O 818314018 TZTVELZHDWNJNQ-ZDUSSCGKSA-N 311.294 -0.959 0 50 DBAA O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCc1nc(=O)o[nH]1 1335621028 NODRMPRNOIWOAK-HTQZYQBOSA-N 308.294 -0.846 0 50 DBAA CN1C(=O)CCO[C@H]2CN(C(=O)CCc3cnccn3)C[C@@H]21 1857697251 MBHOCTWISXFXGI-STQMWFEESA-N 304.350 -0.133 0 50 DBAA COCc1ncc(CN2CCN[C@H](C(=O)NC3CC3)C2)cn1 72172455 NPPFOXZTWLAFCU-ZDUSSCGKSA-N 305.382 -0.325 0 50 DBAA Cc1cc(C)n([C@@H](C)CNC(=O)c2cc(=O)n(C)c(=O)n2C)n1 97805710 WQGQFPYPYNIFNK-NSHDSACASA-N 319.365 -0.112 0 50 DBAA Cn1nccc1[C@@H](NS(=O)(=O)C[C@H]1CCCO1)C(=O)O 402649861 LNZSEQPXNJDFRK-PSASIEDQSA-N 303.340 -0.356 0 50 DBAA Cc1nc(SCC(=O)NCCc2nc(N)cc(O)n2)n[nH]1 584894560 GXFKCTCAZNRWCP-UHFFFAOYSA-N 309.355 -0.358 0 50 DBAA CN(C)C(=O)[C@H]1CC[C@H](C(=O)O)N(C(=O)Cn2cccn2)C1 864290859 IFYKTSZWTSJRNN-WDEREUQCSA-N 308.338 -0.337 0 50 DBAA Cn1ccnc1-c1ccc(N2CCN(CC(N)=O)CC2)nn1 1506401644 KWKVGJYAAWHKOB-UHFFFAOYSA-N 301.354 -0.516 0 50 DBAA COCC(=O)N1[C@@H](C)CN(C(=O)[C@](C)(OC)C(=O)O)C[C@H]1C 1615555485 OICFYFUJBYILNK-RBZYPMLTSA-N 316.354 -0.430 0 50 DBAA COCCn1nnnc1N1CCN(C(=O)c2ccco2)CC1 1776000085 ZPTCXLUKZHULQT-UHFFFAOYSA-N 306.326 -0.125 0 50 DBAA Cn1[nH]cnc1=NCCNC(=O)CCc1n[nH]c2c1CCCC2 2356142669 BTUWMFYYAOXKKG-UHFFFAOYSA-N 317.397 0.000 0 50 DBAA CN1C(=O)C[C@H](NCCc2ccc(S(N)(=O)=O)cc2)C1=O 77515 WXQNWHWJDFWRDQ-NSHDSACASA-N 311.363 -0.777 0 50 DBAA C[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccccc3)CCN2C1=O 14540817 GYHLLTOQBZKRKS-RTXFEEFZSA-N 317.345 -0.781 0 50 DBAA C[C@H]1CNC(=O)CCN1C(=O)c1cc(CN2CCOCC2)on1 67956254 YETTUUJZHIAXIH-NSHDSACASA-N 322.365 -0.143 0 50 DBAA O=C(NCc1ccccc1-n1cncn1)C12CNCC1CNC2 96163742 OGMNEWGUOMKPEY-UHFFFAOYSA-N 312.377 -0.308 0 50 DBAA Cn1ccnc(N2CCC[C@@H](NC(=O)c3cc[nH]n3)C2)c1=O 275796849 SOLAVFGDKMVGJT-SNVBAGLBSA-N 302.338 -0.098 0 50 DBAA COC[C@]1(C(=O)N2C[C@@H](N)[C@H](c3cnn(C)c3)C2)CCNC1 333542401 IBRUESJGTODCFV-GUTXKFCHSA-N 307.398 -0.701 0 50 DBAA CS(=O)(=O)N[C@@H]1CCN(C(=O)NCc2nccs2)C1 408179875 JTPPONNHEWDEQQ-MRVPVSSYSA-N 304.397 -0.024 0 50 DBAA CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CC[C@@](F)(C(=O)O)C1 767213229 CXOZLHTUVNQIMT-KCJUWKMLSA-N 308.331 -0.564 0 50 DBAA Cn1cc(-c2cc(CN3CCNC(=O)CC34CNC4)on2)cn1 903774676 UBUJHZXJBYWWRC-UHFFFAOYSA-N 316.365 -0.261 0 50 DBAA CN(C[C@H](O)CN1CCC[C@@H](N2CCNCC2=O)C1)C1CC1 952877000 KGFZWUSUQQEJAF-CABCVRRESA-N 310.442 -0.662 0 50 DBAA CCCC[C@H]1C(=O)N(C)CCN1C(=O)CCCS(N)(=O)=O 1506415979 BWQUEXMVNJGAQX-NSHDSACASA-N 319.427 -0.086 0 50 DBAA O=C1CCC[C@H]2CN(Cc3nnc4c(=O)[nH]ccn34)C[C@H]2N1 1875281562 HSIWQPRUHDWLMU-VHSXEESVSA-N 302.338 -0.482 0 50 DBAA O=C(CC(F)(F)F)NCC(=O)N1CC[C@H](c2nc(=O)o[nH]2)C1 2325821924 MQDITVYPHXBJIQ-LURJTMIESA-N 322.243 -0.253 0 50 DBAA C[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(F)cc3)CCN2C1=O 14536867 UASALEKKVQVMAE-JOYOIKCWSA-N 305.309 -0.003 0 50 DBAA O=S1(=O)C[C@@H](O)[C@@H](N2CCN(Cc3ccccc3)CC2)C1 19820011 SWEHKQMMDJFMJW-LSDHHAIUSA-N 310.419 -0.038 0 50 DBAA CN1N=C(C(=O)N2CCN(C)[C@H](c3nccn3C)C2)CCC1=O 276511811 CKLNQWMDGSQYFG-LBPRGKRZSA-N 318.381 -0.157 0 50 DBAA O=C(Cn1ccccc1=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12 299776295 NBDSAMKPYHHHRF-STQMWFEESA-N 315.333 -0.188 0 50 DBAA Cn1ccnc(NC[C@@H]2CN(CC3CCOCC3)CCO2)c1=O 328654112 XEYPNSHQZKEZOQ-CQSZACIVSA-N 322.409 0.320 0 50 DBAA CC1(C)CN(C(=O)Cn2cnc3c(c2=O)COCC3)CCO1 901571194 BHESFBRCIHZWFD-UHFFFAOYSA-N 307.350 -0.047 0 50 DBAA CNC(=O)c1cc(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)cs1 952873143 VXJNACIKRGODRO-HTQZYQBOSA-N 308.356 -0.189 0 50 DBAA Cc1cccnc1N1CCN(C(=O)Cn2[nH]nnc2=N)CC1 952978664 ZAHYOPWJDBQBSS-UHFFFAOYSA-N 302.342 -0.862 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)c3ncc[nH]c3=O)C[C@H]2O)n[nH]1 1704300487 WMKUUTGDWZRVPR-MWLCHTKSSA-N 303.322 -0.523 0 50 DBAA COCCCNS(=O)(=O)c1ccc(=NCCOC)[nH]n1 1857533165 JPBCCXWHUCTKLF-UHFFFAOYSA-N 304.372 -0.728 0 50 DBAA Cn1nnnc1[C@@H]1CN(S(=O)(=O)C2CCOCC2)CCO1 2356137563 PTZAFMKSUONDMI-JTQLQIEISA-N 317.371 -0.908 0 50 DBAA CN1C(=O)N(C)[C@]2(C(=O)NCc3ccccc3)NC=NN=C12 378639 XTSHPVRUXWMHDH-CQSZACIVSA-N 300.322 -0.059 0 50 DBAA CCOCCn1nc(C)cc1C(=O)N1CCN[C@H](C(=O)O)C1 71774446 BFVQDIVJLWVOEH-NSHDSACASA-N 310.354 -0.273 0 50 DBAA COC(=O)c1cn(CCNC(=O)CCNC(=O)C2CCC2)nn1 253422882 GGUKQIJIHJOQEO-UHFFFAOYSA-N 323.353 -0.513 0 50 DBAA O=C(CCCn1cnnn1)N1CC[C@H]2[C@H](C1)OCc1cnnn12 299760136 HLBJQIMXNNYGOG-RYUDHWBXSA-N 318.341 -0.583 0 50 DBAA CCCn1cc(S(=O)(=O)NC[C@@]2(O)CCCNC2)cn1 534644070 VPYGPDPXSIMEJY-GFCCVEGCSA-N 302.400 -0.314 0 50 DBAA COc1c(CN2CC[C@](O)(Cn3ccnn3)C2)c(C)nn1C 671492982 PYAXCLMKYBWDMN-CQSZACIVSA-N 306.370 -0.034 0 50 DBAA O=C(Nc1ccc2nn[nH]c2c1)N[C@H]1CS(=O)(=O)C[C@@H]1O 1565516765 PYEDLXVYFZXTCQ-UWVGGRQHSA-N 311.323 -0.763 0 50 DBAA Cn1[nH]c(C(=O)N2CCNC(=O)[C@H]2c2cccc(F)c2)nc1=O 1940196967 IMMBAGQYAIOKNY-SNVBAGLBSA-N 319.296 -0.439 0 50 DBAA NC(=O)CN1CCN([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1 19848967 JNVXQHLOVJAJFL-CYBMUJFWSA-N 316.361 -0.579 0 50 DBAA CCS(=O)(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCN)C1 72429340 NFNQFNUHZBFCFL-NWDGAFQWSA-N 303.428 -0.002 0 50 DBAA O=C(Cn1cnc2ccccc2c1=O)N[C@H]1C=CS(=O)(=O)C1 92046635 GOTQQDQINOSSFA-JTQLQIEISA-N 319.342 -0.177 0 50 DBAA CN(C)C(=O)N1CCN(Cc2ccc(C(N)=O)cc2)C[C@H](O)C1 97574898 ZOKXMNAKRVKOTI-AWEZNQCLSA-N 320.393 -0.054 0 50 DBAA CN1CCCn2nc(C(=O)N3CCN(C)[C@@H](CCO)C3)cc2C1 106708175 DWMMUPGFBHUVSI-ZDUSSCGKSA-N 321.425 -0.143 0 50 DBAA Nc1ccnc(CN2CCC[C@](O)(C(=O)N3CCCC3)C2)n1 331698912 AQHYIDSVESSQPK-OAHLLOKOSA-N 305.382 0.008 0 50 DBAA CN(CC1(CO)CCOCC1)C(=O)CN(C)C1CCNCC1 534591940 OKNZRDNKDHSMTN-UHFFFAOYSA-N 313.442 -0.082 0 50 DBAA O=S(=O)(N[C@@H]1CNC[C@H]1O)c1ccc2c(c1)OCCO2 534592123 LVPGPOXTSGESMT-NXEZZACHSA-N 300.336 -0.931 0 50 DBAA O=C(Cn1ccc(O)nc1=O)NC1(c2ccccc2)COC1 888569317 KHRRIUJWASAVIR-UHFFFAOYSA-N 301.302 -0.009 0 50 DBAA CN(C)C(=O)CN1CCCN(C(=O)NCCC(=O)O)CC1 1506410274 JVHBUDKQSRMJKB-UHFFFAOYSA-N 300.359 -0.733 0 50 DBAA CCN1CCC[C@@H]1C(=O)N1CCCN(C(=O)c2cnn[nH]2)CC1 1529179152 VVOGIBSTENDIJH-CYBMUJFWSA-N 320.397 -0.037 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1n[nH]c3c1COCC3)C2 1857715739 FUVFCLYGYZNEHT-BDAKNGLRSA-N 306.322 -0.931 0 50 DBAA NC(=O)NCC(=O)N1C[C@@H](O)[C@]2(C1)[C@H](c1ccccc1)[C@H]2CO 1857718309 SGCTYCVHMTYICU-ZNEHSRBWSA-N 319.361 -0.750 0 50 DBAA O=C(O)/C=C/c1ccc(S(=O)(=O)N(CCO)CCO)cc1 266587 PXRHVZSLYVYUQM-ZZXKWVIFSA-N 315.347 -0.240 0 50 DBAA O=C1NCC(=O)N2CCN(C(=O)CCc3ccsc3)C[C@@H]12 65372625 SLVCFHZZYLETEO-NSHDSACASA-N 307.375 -0.150 0 50 DBAA CN(C)c1nc2c(c(=O)[nH]1)CCN(S(=O)(=O)N(C)C)C2 71747961 AVWMEUZHGSQACN-UHFFFAOYSA-N 301.372 -1.000 0 50 DBAA Cc1nc(C)c(CC(=O)N2CCC[C@@](O)(CN(C)C)C2)c(=O)[nH]1 72125596 LRTFEQGJOZJAIT-MRXNPFEDSA-N 322.409 -0.156 0 50 DBAA Cn1ccc(C(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2C2CC2)cc1=O 91586147 XHUKRBIBZKEHIL-OLZOCXBDSA-N 318.377 -0.689 0 50 DBAA Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H]1CCOC[C@H]1O 222411242 VGDFLMCYMQIKFE-HTQZYQBOSA-N 309.775 -0.190 0 50 DBAA CC[S@@](=O)CCC(=O)N1CCN2CCN(C)C(=O)[C@H]2C1 244659542 HEOGVRGTTOXMGS-BIBXISHDSA-N 301.412 -0.870 0 50 DBAA C[C@@H](C(=O)NCc1nc(N)nc(N(C)C)n1)N1CCCCC1 426510562 BTXNGYVBBQPHIG-JTQLQIEISA-N 307.402 0.010 0 50 DBAA COCCN1CCC[C@@H](C(=O)N2CCN(c3nc[nH]n3)CC2)C1 426746070 IQUAXFQBFXOCPL-CYBMUJFWSA-N 322.413 -0.188 0 50 DBAA CNc1cc(C(=O)N[C@H]2COC[C@@H]2N2CCOCC2)ccn1 534640843 TXSRHMKYEPDOIR-STQMWFEESA-N 306.366 -0.047 0 50 DBAA C[C@@H](CS(C)(=O)=O)NS(=O)(=O)c1ccc(C(=O)O)nc1 572479759 IOJAEAFEGBUFGQ-ZETCQYMHSA-N 322.364 -0.509 0 50 DBAA O=C(N1CCOCC1)N1CCC(N2C(=O)O[C@H]3CNC[C@H]32)CC1 858617364 DTESISMRSHVYIC-OLZOCXBDSA-N 324.381 -0.304 0 50 DBAA O=S(=O)(CCN1C[C@H]2CNC[C@]2(CO)C1)c1ccccc1 1772712592 UGEXZZRSPXTIMQ-UKRRQHHQSA-N 310.419 -0.026 0 50 DBAA Cc1nc(N2CC[C@@]3(CNC(=O)CO3)C2)c2cnn(C)c2n1 1772818991 NCIPKYGTHJZZFO-CQSZACIVSA-N 302.338 -0.233 0 50 DBAA CC(=O)N1CCC2(CC1)CCN(S(C)(=O)=O)C[C@H]2CO 97619572 DVWZYPQSUUVZIC-LBPRGKRZSA-N 304.412 -0.111 0 50 DBAA Cn1c(=O)c2ccc(C(=O)N3CCC[C@@H](N)C3)nc2n(C)c1=O 158329261 PMNUYYSOAFSZBA-SECBINFHSA-N 317.349 -0.805 0 50 DBAA Cc1noc(C)c1CN1CCN(C(=O)[C@H]2CNCCO2)CC1 188103101 CKZXABFFHIUQIS-CQSZACIVSA-N 308.382 -0.076 0 50 DBAA Cn1nnc(-c2ccc(OCC(=O)NCCC(=O)O)cc2)n1 218171141 QQUUCQIXMSBEEZ-UHFFFAOYSA-N 305.294 -0.153 0 50 DBAA CCN1CC[C@H](N2CCN(C[C@H]3CN(C)CCO3)C[C@@H]2C)C1=O 659902476 XAEYJMISCQTUTK-XHSDSOJGSA-N 324.469 -0.056 0 50 DBAA CS(=O)(=O)CCC(=O)NC[C@H](O)CN1CCCCCC1 952985380 BCYMLUPZLYHHDF-LBPRGKRZSA-N 306.428 -0.226 0 50 DBAA O=C1COc2cc(C(=O)NCc3nc(CO)n[nH]3)ccc2N1 1364104794 WMZXSKWAHSXARH-UHFFFAOYSA-N 303.278 -0.442 0 50 DBAA Cc1nn(C)cc1Cc1nc(CC(N)=O)nn1-c1ccnn1C 2356168029 MTRCDELOLADEHB-UHFFFAOYSA-N 314.353 -0.339 0 50 DBAA COC[C@H](N)C(=O)Nc1ccccc1C(=O)N1CCNC(=O)C1 55384547 GLJNUFNEEXMJOJ-NSHDSACASA-N 320.349 -0.829 0 50 DBAA O=C1NC[C@@]2(C(=O)O)CN(Cc3ccccc3OCCO)C[C@@H]12 72418243 HDQJQKAGPKQRPZ-BLLLJJGKSA-N 320.345 -0.310 0 50 DBAA Cc1cc(N2C[C@H](CO)[C@H](CN3CCOCC3)C2)nc(N)n1 92099499 SLNZNDIGKDGVMO-CHWSQXEVSA-N 307.398 -0.256 0 50 DBAA CCCn1ncc(CN2CCN(S(N)(=O)=O)CC2)c1C 215578246 IHMIRSONGMSZDU-UHFFFAOYSA-N 301.416 -0.077 0 50 DBAA O=C(O)[C@H]1CCCCN1C(=O)Cn1nc2ccccn2c1=O 238044228 CTHLXHWLRZWWIB-SNVBAGLBSA-N 304.306 -0.038 0 50 DBAA CCc1cc(C(=O)N[C@@H]2CCN(CC(=O)N(C)C)C[C@H]2O)no1 426555697 WCOSLIFOGHUVCX-DGCLKSJQSA-N 324.381 -0.510 0 50 DBAA CCn1ncc(S(=O)(=O)NC[C@@]2(O)CCCNC2)c1C 534657424 AIQZTYMRMNYIMW-GFCCVEGCSA-N 302.400 -0.396 0 50 DBAA CN(C)C1=NC2(CCN(c3ccc(C(N)=O)cn3)CC2)C(=O)N1 670450297 WTTVQDFRNWOZJF-UHFFFAOYSA-N 316.365 -0.433 0 50 DBAA Cc1ocnc1C(=O)N1CCN([C@]2(C(=O)O)CCOC2)CC1 886096660 IDXCCYPRVPDFOR-CQSZACIVSA-N 309.322 -0.015 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccnc2)C[C@H]1O 1529179515 BSWHKIXXDWERNU-NWDGAFQWSA-N 313.379 -0.594 0 50 DBAA C[C@@]1(O)CCOC2(CCN(CC(=O)N3CCNCC3)CC2)C1 1704315732 USIMIMFLQOYXCU-OAHLLOKOSA-N 311.426 -0.186 0 50 DBAA CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1cccn3cnnc13)C2 1875244176 CDOAGMJRALMWCH-MNOVXSKESA-N 315.333 -0.342 0 50 DBAA COCCn1c(SCC(C)=O)nc2c1c(=O)[nH]c(=O)n2C 12379312 WMPQRQIYIOLNEY-UHFFFAOYSA-N 312.351 -0.249 0 50 DBAA NCCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cncn3)CC[C@H]21 72412370 XDQHIVGIADSTJC-QWHCGFSZSA-N 320.397 -0.534 0 50 DBAA CC(=O)c1c(C)nn(CCC(=O)N[C@@H]2CCNC[C@H]2O)c1C 77485754 CPJARSSGRCZOIH-CHWSQXEVSA-N 308.382 -0.068 0 50 DBAA Cc1nccn1CC(=O)N1C[C@H](CO)[C@H](CN(C)CCO)C1 91931734 CPBMUPVQXOAIRL-ZIAGYGMSSA-N 310.398 -0.817 0 50 DBAA Cc1nn(CCCNC(=O)C[C@H]2NC(=O)NC2=O)c(C)c1C 216507806 INYKEQBZDRFMNU-LLVKDONJSA-N 307.354 -0.087 0 50 DBAA Cc1nonc1CC(=O)N[C@@H]1CCOC[C@H]1OCCN(C)C 223783857 BXVGZYZWBNOETO-DGCLKSJQSA-N 312.370 -0.228 0 50 DBAA COCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@@H](C)C(=O)O)c1 262719373 UNGHUFWJRIDCQV-ZETCQYMHSA-N 319.339 -0.858 0 50 DBAA CCN(CCC(N)=O)C(=O)Cn1nc(O)c2ccccc2c1=O 2325864689 WYKXDOUQIGBXTE-UHFFFAOYSA-N 318.333 -0.174 0 50 DBAA CCN=c1ccnc(N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)[nH]1 2356156261 ZEPAPZPPKBWQRK-NEPJUHHUSA-N 308.382 -0.189 0 50 DBAA COCc1nnc(NC(=O)CN2C[C@H](O)C[C@@H](O)C2)s1 2356166867 CIKQHHNRBXAIOE-HTQZYQBOSA-N 302.356 -0.950 0 50 DBAA CCCN(Cc1nccn1C)C(=O)c1cc(=O)n(C)c(=O)n1C 95496872 GZPMSLFTGCTZLT-UHFFFAOYSA-N 319.365 -0.130 0 50 DBAA C[C@@H]1CN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)CCN1 155032948 DVFMWFWIEKKJJX-SECBINFHSA-N 317.349 -0.934 0 50 DBAA C[C@H]1COCCN1CCN1CCN(CC(=O)NC2CC2)CC1 191390035 CTSAQDNBSNLMNY-AWEZNQCLSA-N 310.442 -0.397 0 50 DBAA CC(C)c1nc(CN(C)C(=O)Cc2c[nH]c(=O)[nH]c2=O)no1 221217519 SFWHASYCPYJKQX-UHFFFAOYSA-N 307.310 -0.229 0 50 DBAA CN(C)S(=O)(=O)NCCNC(=O)c1cc(Cl)cn1C 288239570 OEOFHVMZMFNKSE-UHFFFAOYSA-N 308.791 -0.196 0 50 DBAA NS(=O)(=O)c1cnc(NC[C@@H](CO)[C@H]2CCOC2)s1 330073880 KTRQXWRZIOFCRH-YUMQZZPRSA-N 307.397 -0.153 0 50 DBAA C[C@@H]1CC[C@H](NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1 444318835 OMWCQDFFYWNKMA-ZJUUUORDSA-N 319.365 -0.262 0 50 DBAA Nc1nnc(SCC(=O)N2CCN3C(=O)OC[C@H]3C2)s1 1506414617 GTTGYEYIHCLNHX-ZCFIWIBFSA-N 315.380 -0.125 0 50 DBAA O=S(=O)(CCN1C[C@@H]2CNC[C@@]2(CO)C1)c1ccccc1 1772712593 UGEXZZRSPXTIMQ-ZFWWWQNUSA-N 310.419 -0.026 0 50 DBAA O[C@]1(Cn2ccnc2-c2cc3n(n2)CCCNC3)CCNC1 1857728745 BIJGYAKSQFIMOO-OAHLLOKOSA-N 302.382 -0.036 0 50 DBAA CN1C[C@@]2(C)CN(C(=O)c3cnn(CCO)c3N)C[C@]2(C)C1 1875394997 FXSLPYCZJUHJGX-GJZGRUSLSA-N 307.398 -0.129 0 50 DBAA CC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)[C@@H](F)n3cccn3)CO[C@H]12 2325865528 GOSBOZVDIOUSSB-HGCLJGPKSA-N 312.301 -0.862 0 50 DBAA O=C(Cn1cccnc1=O)NC[C@@H](O)CN1CCCCCC1 97574998 TVTRNXOVGAOTQH-CYBMUJFWSA-N 308.382 -0.404 0 50 DBAA COCCN1C(=O)[C@@H]2[C@H](c3ccc(O)cc3)NN(C)[C@H]2C1=O 101130230 OJKKJFGOUYCZEV-FRRDWIJNSA-N 305.334 -0.117 0 50 DBAA COCCn1c(CN2CCN(C)CC2)nnc1[C@H]1C[C@@H](N)C1 244858486 VMCFIZDXTRCADP-BETUJISGSA-N 308.430 -0.123 0 50 DBAA CC(C)Cc1nc(CNC(=O)c2c[nH]nc2-n2cnnn2)no1 299760290 IXAHHQVFTXPHJU-UHFFFAOYSA-N 317.313 -0.103 0 50 DBAA CCc1cc(O)nc(CN2C[C@H](N(C)CC(=O)O)[C@H](O)C2)n1 328603553 GMGSYBXOFDUSRC-WDEREUQCSA-N 310.354 -0.694 0 50 DBAA CN1CCN([C@H]2COC[C@@H]2NC(=O)Cc2ccccn2)CC1 823792743 LRDDOPWZTIQVMP-GJZGRUSLSA-N 304.394 -0.245 0 50 DBAA Cc1cc(C[C@@H]2CN(CC(=O)N3CCNCC3)C[C@H]2O)on1 1704343304 BEZCRYWXHKPIEB-TZMCWYRMSA-N 308.382 -0.750 0 50 DBAA N[C@H]1C[C@H](C(=O)NCc2ccccc2-n2cncn2)C[C@@H]1O 1857716512 BSZUBNRGOTWGOC-OBJOEFQTSA-N 301.350 -0.018 0 50 DBAA Cc1nnc2n1C[C@H](CNC(=O)c1cn3c(n1)CCNCC3)C2 1857733086 UORIRPKMLKSVPF-NSHDSACASA-N 315.381 -0.469 0 50 DBAA O=C(NC[C@@]1(C(=O)O)CCCO1)[C@@H]1CC(=O)N(c2cn[nH]c2)C1 2325849491 QULQXCFDHLGGRY-YMTOWFKASA-N 322.321 -0.487 0 50 DBAA O=C(CN1CCOc2ccccc2C1)N1C[C@H](O)C[C@@H](O)C1 2356146349 BYVIPIMKZOWAKY-ZIAGYGMSSA-N 306.362 -0.165 0 50 DBAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(N)=O)cc1OC 72131012 UCXKEIGEHGUKGQ-NSHDSACASA-N 307.350 -0.120 0 50 DBAA O=C(CCc1ccc(=O)[nH]n1)N1CC[C@]2(CCCNC2=O)C1 91494640 OIURABJQYQOHEJ-OAHLLOKOSA-N 304.350 -0.169 0 50 DBAA CN(Cc1cccnc1)C(=O)CNC(=O)CNC[C@H]1CCCO1 170678076 PRJYAUFEFZXKHZ-CQSZACIVSA-N 320.393 -0.075 0 50 DBAA Cc1c(NC(=O)CN(CCO)Cc2nccn2C)cnn1C 244773745 PFQNYUHUPBQAPC-UHFFFAOYSA-N 306.370 -0.105 0 50 DBAA Cn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)C(=O)N2CCCCC2)C1 244900156 ZXANJSMXNZOXJF-PHIMTYICSA-N 321.381 -0.318 0 50 DBAA CO[C@H]1CN(C)C[C@@H]1Nc1nc2c(c(O)nc(=O)n2C)n1C 534590105 LGRZLCNBZGZZCY-YUMQZZPRSA-N 308.342 -0.887 0 50 DBAA CCn1ccc(-c2nc(CC(N)=O)nn2CC(C)(C)O)cc1=O 823587772 AZAHTKWNZKJVKG-UHFFFAOYSA-N 319.365 -0.075 0 50 DBAA CCN(CC)C(=O)CCC(=O)N1CCS(=O)(=O)CCO1 1875276498 SELWJGFAMWIPIR-UHFFFAOYSA-N 306.384 -0.176 0 50 DBAA O=C1NC[C@H]2CN(C(=O)Cn3cnc4ccccc4c3=O)C[C@@H]12 2356138226 IUWBMVJKUVIMQY-CMPLNLGQSA-N 312.329 -0.399 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)COCC(F)(F)C(F)F 67676033 HQMMPFZUTJKHQT-BQBZGAKWSA-N 315.267 -0.422 0 50 DBAA O=C(CCn1cnnn1)N1CCN(c2ccccc2)C(=O)C1 82107748 FWYIZEULWCDJMU-UHFFFAOYSA-N 300.322 -0.061 0 50 DBAA COCc1cc(N2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)O)C2)ncn1 96139445 GTSGCBGQZXQZAV-NHYWBVRUSA-N 320.349 -0.008 0 50 DBAA COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCCN1 205094054 XUWYBISTYZABLV-SECBINFHSA-N 313.379 -0.176 0 50 DBAA Cc1noc(CCNS(=O)(=O)N2CCC[C@H](C(=O)O)C2)n1 231881859 HUTRZNXSAYBGJP-VIFPVBQESA-N 318.355 -0.448 0 50 DBAA COC(=O)c1ccccc1NC(=O)CN1CC[C@](O)(C(N)=O)C1 285097583 QOCXRRSPMXGXRC-OAHLLOKOSA-N 321.333 -0.666 0 50 DBAA CCS(=O)(=O)N1CC(CNC(=O)c2cnn3ncccc23)C1 332995578 APGUDONXSXCFQX-UHFFFAOYSA-N 323.378 -0.259 0 50 DBAA COC[C@@]1(C(=O)O)CCCN1Cc1cc(=O)n(C)c(=O)n1C 643879238 NMIKQYXFVNHNSF-CQSZACIVSA-N 311.338 -0.850 0 50 DBAA C[C@@H](CC(=O)N1CCS(=O)(=O)C[C@H]1C(=O)O)n1ccnc1 653289978 FHUYPKSSGASBBN-UWVGGRQHSA-N 315.351 -0.456 0 50 DBAA COCCn1cnnc1[C@H](C)NS(=O)(=O)c1cn[nH]c1 824464036 QRDQWNGRUAWKGL-QMMMGPOBSA-N 300.344 -0.313 0 50 DBAA COC(=O)c1ccc2c(S(=O)(=O)NC[C@@H](C)O)ncn2c1 1615996577 KFCSWWNWDUDHBG-MRVPVSSYSA-N 313.335 -0.220 0 50 DBAA CCc1cc(=NCCc2nnc3n2CCNC3=O)[nH]c(C)n1 1875275847 ZUQBRKMXWKLUSA-UHFFFAOYSA-N 301.354 -0.241 0 50 DBAA O=C(NCCCN=c1nccc[nH]1)c1cc2cncn2c(O)n1 1875344180 GUXCFNZSOVZHFW-UHFFFAOYSA-N 313.321 -0.121 0 50 DBAA Cc1nc(=NC[C@H]2CN(S(C)(=O)=O)CCO2)[nH]c(C)c1C 2356158734 XMBKRYMMNBXGCI-LBPRGKRZSA-N 314.411 -0.104 0 50 DBAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)Nc1nc(C)ns1 55402662 MEGQOZQFCMJTAF-SSDOTTSWSA-N 313.339 -0.258 0 50 DBAA CN(C)S(=O)(=O)CCn1ccnc1-c1cc2n(n1)CCNC2 72424622 ONRNMAWJDKVBHS-UHFFFAOYSA-N 324.410 -0.259 0 50 DBAA COCC[C@@]1(CO)CCCN(C(=O)Cc2cnc[nH]c2=O)C1 91829153 ZXERFVYMXZOQQZ-HNNXBMFYSA-N 309.366 -0.050 0 50 DBAA COc1cccc2c1OC[C@@H](CNC(=O)Cn1nnnc1N)C2 95372867 YMZUBKLMLNDAMP-SECBINFHSA-N 318.337 -0.369 0 50 DBAA Cc1cc(-c2nnn(CC(=O)N3CCNC(=O)C3)n2)ccc1F 123273826 CYOSTNQRIGYFFD-UHFFFAOYSA-N 318.312 -0.254 0 50 DBAA COc1ncccc1Cn1cnc2c1c(=O)n(C)c(=O)n2C 176250947 MHSDNBJUTZKCOE-UHFFFAOYSA-N 301.306 -0.114 0 50 DBAA CCc1nc(C)c(CC(=O)N(CC)[C@H]2COC[C@@H]2O)c(=O)[nH]1 220068287 KBZUXWQDPODVGS-RYUDHWBXSA-N 309.366 -0.209 0 50 DBAA O=C(Nc1cc(F)c(F)c(F)c1F)C(=O)N1C[C@H](O)[C@H](O)C1 873828231 KFAXXVSYIVQIAF-KNVOCYPGSA-N 322.214 -0.255 0 50 DBAA CN(CCn1cccn1)c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 892462395 QFHAEFKRIVVFNI-UHFFFAOYSA-N 303.326 -0.707 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)N[C@H](CO)Cc2ccccc2)C1 952873588 MACVKQZDOQAIIO-CABCVRRESA-N 319.405 -0.097 0 50 DBAA CS(=O)(=O)CCC(=O)N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704349081 ZJKZHRVVMIXMII-ZYHUDNBSSA-N 313.379 -0.727 0 50 DBAA Cn1cccc(C(=O)N2C[C@@H](O)[C@H](Cc3cnccn3)C2)c1=O 1704352366 XGYSJBBTSGCABT-BXUZGUMPSA-N 314.345 -0.149 0 50 DBAA CN1C(=O)CCO[C@H]2CN(C(=O)c3cn4cccnc4n3)C[C@@H]21 1875250890 ORNGOGLRVRXTNP-RYUDHWBXSA-N 315.333 -0.199 0 50 DBAA Cn1c(=O)c2c(ncn2CC(=N)N2CCCCC2)n(C)c1=O 54272 KVNNGNJWDADMQH-UHFFFAOYSA-N 304.354 -0.103 0 50 DBAA O=C(NCCc1ncc[nH]1)c1cn(C[C@H]2CCCNC2)nn1 67878171 POGSAVSRCKPCGY-NSHDSACASA-N 303.370 -0.027 0 50 DBAA Cc1nnnn1-c1ccc(CC(=O)N2CCOC[C@@H](O)C2)cc1 77287978 JBOJOMDBODFOFQ-AWEZNQCLSA-N 317.349 -0.267 0 50 DBAA O=C(O)CO[C@H]1CCOC[C@H]1NC(=O)CCN1CCCO1 222783755 OCUFXWXTSPFXBZ-MNOVXSKESA-N 302.327 -0.611 0 50 DBAA CNC(=O)NC(=O)[C@H](c1ccccc1)N1CC[C@@H](C(N)=O)C1 229749524 DHJHJGJHMJEBKJ-NEPJUHHUSA-N 304.350 -0.010 0 50 DBAA N[C@@H]1CCC[C@H](C(=O)N2CCC[C@@H](N3CCNCC3=O)C2)C1 249117235 FSVONXIPHSZKQU-BFHYXJOUSA-N 308.426 -0.073 0 50 DBAA CO[C@@H]1COC[C@H]1n1cc(C(=O)N2CCNC(C)(C)C2)nn1 368281208 NJIPORITYBJNBB-VXGBXAGGSA-N 309.370 -0.312 0 50 DBAA NS(=O)(=O)Cc1cccc(CNC(=O)[C@@H]2COC(=O)N2)c1 859113368 SXODGKNZVGATPL-JTQLQIEISA-N 313.335 -0.800 0 50 DBAA NC(=O)N1CCC[C@H]1C(=O)N1CCN(C2CCOCC2)CC1 1506397041 QABVPOMADOCREC-ZDUSSCGKSA-N 310.398 -0.147 0 50 DBAA CN1C(=O)COc2ccc(C(=O)N[C@H]3COCC[C@@H]3O)cc21 1565531094 UTZGNDPNRSISHA-JQWIXIFHSA-N 306.318 -0.079 0 50 DBAA Cc1cc(C)n(CC(=O)N2CCO[C@@H]3C[C@H](CO)C[C@@H]32)c(=O)n1 1857701598 RHFYUAHVKOPORH-HZSPNIEDSA-N 321.377 -0.142 0 50 DBAA COC(=O)/C=C/CCNC(=O)CCN1CCN(C(C)=O)CC1 1875314038 DZBAWCZGIZCZTA-HWKANZROSA-N 311.382 -0.224 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCc2nc(C3CC3)nn2CC1 2356141454 BHMMEEWEBKKBCR-UHFFFAOYSA-N 318.337 -0.908 0 50 DBAA CN1C(=O)C[C@@H](NCC(=O)N2CCOCC2)[C@@H]1c1ccnn1C 285271063 PUIJCFQLKUMNKR-IAQYHMDHSA-N 321.381 -0.860 0 50 DBAA CN1CCN(CC(=O)NCc2nc(-c3ccncc3)n[nH]2)C1=O 426477593 QPSATWUISGRRLV-UHFFFAOYSA-N 315.337 -0.150 0 50 DBAA CN1N=C(C(=O)N[C@@H](Cc2ccncc2)C(=O)O)CCC1=O 848456733 JZFZNAUMGQTLKO-NSHDSACASA-N 304.306 -0.198 0 50 DBAA Cc1nnc2n1C[C@@H](CNC(=O)c1cc3n(n1)CCNC3=O)C2 1772811191 QYYZHWOYCNWYFA-SECBINFHSA-N 315.337 -0.871 0 50 DBAA COCCn1nnc([C@@H]2CN(CCCC(=O)OC)CCO2)n1 1857719752 URIBBXYTJHBMHX-NSHDSACASA-N 313.358 -0.354 0 50 DBAA COc1c[nH]c(C(=O)N2CCO[C@@H]3C[C@H](CO)C[C@@H]32)cc1=O 1857735155 KDYDVHGRDZBAKX-SUZMYJTESA-N 308.334 -0.005 0 50 DBAA C[C@@]1(NC(=O)N[C@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1 3174284 GZHRVYXTBFWKGI-WCBMZHEXSA-N 310.397 -0.950 0 50 DBAA CNCC(=O)N1CCC[C@@H](c2nnc(Cn3ccnc3)n2C)C1 95363795 ILYLITPTXROIAG-GFCCVEGCSA-N 317.397 -0.015 0 50 DBAA CNS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@H]2C(=O)O)s1 262737467 IPQFSZAVKMYGIY-JGVFFNPUSA-N 318.376 -0.007 0 50 DBAA CO[C@H]1C[C@@H](C(N)=O)N(CCn2cnc3ccccc3c2=O)C1 284790318 YZTHFWQPLMMKKZ-FZMZJTMJSA-N 316.361 -0.029 0 50 DBAA CNS(=O)(=O)CC(=O)N[C@H]1COc2ccc(F)cc2C1 366456295 FPWAMGZTPMLDEM-SNVBAGLBSA-N 302.327 -0.205 0 50 DBAA CO[C@@H]1[C@H]2C[C@@H]3CN(C(=O)Cn4cc(C(=O)O)nn4)[C@@H]1[C@H]3C2 394293516 PWAVWVHMTLMEOW-BDPUXZDNSA-N 306.322 -0.142 0 50 DBAA CS(=O)(=O)C[C@H]1CN(C(=O)NCCn2cccn2)CCO1 893014581 RLATULQWMYENTG-LLVKDONJSA-N 316.383 -0.662 0 50 DBAA O=C(NCc1nc[nH]n1)c1cnc(N2CCCNCC2)cn1 2325849740 ZHEHLOWJBDWDOT-UHFFFAOYSA-N 302.342 -0.676 0 50 DBAA CCOCCN1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 5147958 VOHRYFCJPULVCW-UHFFFAOYSA-N 320.353 -0.334 0 50 DBAA CCn1nc(C(=O)N2CCNC[C@H]2C(=O)NC2CC2)cc1C 72119489 CQEJVICAXBMSKP-ZDUSSCGKSA-N 305.382 -0.096 0 50 DBAA Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(CC(=O)O)C1 72418155 RGPZZUCNPXHCRU-GFCCVEGCSA-N 323.397 -0.089 0 50 DBAA COCCCN1CCN(CCOC)[C@@H]2CS(=O)(=O)C[C@@H]21 91706889 KCGVWLVJYPGJGF-QWHCGFSZSA-N 306.428 -0.548 0 50 DBAA Cc1cccc(=O)n1CCCNC(=O)CN1C(=O)CNC1=O 91769188 CHEJYXDHGVCJNB-UHFFFAOYSA-N 306.322 -0.785 0 50 DBAA O=C(Cn1cnnn1)N1CCN(C(=O)C(C2CC2)C2CC2)CC1 127014967 YVOJUIVSMQGCMW-UHFFFAOYSA-N 318.381 -0.220 0 50 DBAA C[C@@H]1C(=O)NCCN1C(=O)N[C@@H]1CCCN(c2ccnn2C)C1 278560300 ATQOWILGYCABHI-VXGBXAGGSA-N 320.397 -0.081 0 50 DBAA CS(=O)(=O)N[C@@H]1CCN(C(=O)C2(O)Cc3ccccc3C2)C1 371819858 AABFRJMOJCGCAA-CYBMUJFWSA-N 324.402 -0.334 0 50 DBAA CNC(=O)[C@H]1CCCN(C(=O)CCC(=O)N2CCOCC2)C1 408130512 VHJYITKTDFMVAN-LBPRGKRZSA-N 311.382 -0.390 0 50 DBAA O=C([C@H]1CCCN(Cc2cc(O)nc(O)n2)C1)N1CCOCC1 670460697 SCUAINANIBENOO-NSHDSACASA-N 322.365 -0.041 0 50 DBAA COc1cncc(C(=O)N2C[C@H](n3ccnn3)[C@H](N(C)C)C2)n1 888078409 OUFLZKBOIPSTAU-NEPJUHHUSA-N 317.353 -0.296 0 50 DBAA Cc1ccn(CC(=O)N2CCCN(CCOCCO)CC2)n1 1197181495 ZXJAVWYNRVBTDO-UHFFFAOYSA-N 310.398 -0.265 0 50 DBAA NS(=O)(=O)N1CCC(NC(=O)NC2C[C@@H]3C[C@H]3C2)CC1 1875279069 NUOFYFFUWQHSDZ-IUCAKERBSA-N 302.400 -0.248 0 50 DBAA Cc1cnn(CCC(=O)N[C@@H]2CCOC[C@H]2OCC(N)=O)c1 220040565 WQTGOZUBNKUXGH-VXGBXAGGSA-N 310.354 -0.643 0 50 DBAA CS(=O)(=O)[C@@H]1CCN(C(=O)c2ccccc2-n2cnnn2)C1 331659143 SBNRHIDHFKGWAH-SNVBAGLBSA-N 321.362 -0.079 0 50 DBAA CCN1CCO[C@@H](C(=O)NC2CCN(c3nnnn3C)CC2)C1 365694688 FIBMUPIOWHQMRV-GFCCVEGCSA-N 323.401 -0.984 0 50 DBAA CCN1CCCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 823113236 UAGLPSSWOCLTBJ-NSHDSACASA-N 310.441 -0.469 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3ncc(C)o3)C2)C1 888097763 OHRFLQRFBBJECE-SECBINFHSA-N 306.322 -0.598 0 50 DBAA COC(=O)c1cnc(C(=O)N2CCN3C(=O)CC[C@@H]3C2)cn1 1412681415 ZDBVTVXVCMXHNA-SECBINFHSA-N 304.306 -0.290 0 50 DBAA NCCNC(=O)[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1 1529167421 IYESIWNHJHTQHF-KGLIPLIRSA-N 304.350 -0.413 0 50 DBAA CCn1[nH]cnc1=NC(=O)CN1CCN(c2ncccn2)CC1 1940195614 RTXHLKYBISCHOS-UHFFFAOYSA-N 316.369 -0.729 0 50 DBAA COC(=O)CN1CCN(C2CCN(C(C)=O)CC2)[C@@H](C)C1=O 65409595 AJZULKMMDKACFB-NSHDSACASA-N 311.382 -0.297 0 50 DBAA CS(=O)(=O)NC1CCN(c2nc(N)nc3[nH]cnc23)CC1 96148272 TYFMRCBONHGALT-UHFFFAOYSA-N 311.371 -0.547 0 50 DBAA C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C[C@H]2CCC[C@H]2C1 152812240 VUDXMSYAAAIPHE-GARJFASQSA-N 320.393 -0.031 0 50 DBAA Cc1n[nH]cc1CNC(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 299232871 SEBOJKLJZJWZJJ-NSHDSACASA-N 315.399 -0.059 0 50 DBAA CN1CCO[C@@H](CN(CC2CC2)C(=O)CNS(C)(=O)=O)C1 328656748 ZQTDVCQZHOZBJC-GFCCVEGCSA-N 319.427 -0.895 0 50 DBAA C[C@@H]1C[C@@H](N2CCOCC2)CN1C(=O)NCc1nnn(C)n1 576370946 UVFLXSNWASLJBQ-GHMZBOCLSA-N 309.374 -0.785 0 50 DBAA Cc1cc2[nH]c(CN3CCN4C(=O)OC[C@@H]4C3)cc(=O)n2n1 670440228 CHTVISZZRBLCGQ-NSHDSACASA-N 303.322 -0.033 0 50 DBAA Cc1nc2ccc(N3CC[C@@](O)(Cn4ccnn4)C3)nn2n1 671466283 JRCADDHDSICBFK-ZDUSSCGKSA-N 300.326 -0.334 0 50 DBAA CN1C(=O)[C@H]2CN(Cc3ccsc3)CCN2C(=O)[C@@H]1CO 14543583 ICHHIHXFWBDBJV-NEPJUHHUSA-N 309.391 -0.406 0 50 DBAA N[C@@]12CCc3c(no[n+]3[O-])[C@]1(O)CC(c1ccccc1)=[N+]2[O-] 19321197 QHLQGVUONBZFTR-ZIAGYGMSSA-N 302.290 -0.500 0 50 DBAA COCCN1CCN(C(=O)CSC)[C@H]2CS(=O)(=O)C[C@H]21 82087465 NWUBJCBPLVASQC-MNOVXSKESA-N 322.452 -0.694 0 50 DBAA Cc1ccc([C@H](CNC(=O)CN2C(=O)CNC2=O)N(C)C)o1 91651030 JSTZEESRGWFWSM-JTQLQIEISA-N 308.338 -0.141 0 50 DBAA COCCNC(=O)N1CCC(N2C[C@H](C(=O)O)CC2=O)CC1 170302975 VVJRBMCYYXUTBV-SNVBAGLBSA-N 313.354 -0.260 0 50 DBAA O=C(N[C@@H]1C=CS(=O)(=O)C1)c1ccc(Cn2cnnn2)cc1 215851707 LHGPYBGWFCFOCS-GFCCVEGCSA-N 319.346 -0.238 0 50 DBAA O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1nc2cccnc2[nH]1 223426892 SVZDKOYBMJISKH-PSASIEDQSA-N 320.305 -0.054 0 50 DBAA Nc1nnnn1CC(=O)N[C@H](c1ccccn1)[C@H]1C[C@H](O)C1 244574796 CRPKOKKJCREMQE-AUTRQRHGSA-N 303.326 -0.721 0 50 DBAA CNS(=O)(=O)CC(=O)N[C@@H]1CCC[C@@H]1N1CC[C@H](OC)C1 629285570 VFRLDWQLOHQTBM-TUAOUCFPSA-N 319.427 -0.706 0 50 DBAA CN(C)c1ncc(CNC(=O)CN2CCCC[C@@H](O)C2=O)n1C 644360300 JZRHIYLOIIXISD-GFCCVEGCSA-N 323.397 -0.524 0 50 DBAA Cc1noc([C@H]2CC(=O)N(C3CN(C(=O)C4(C)COC4)C3)C2)n1 864682683 YMCQCSOATDVDKU-JTQLQIEISA-N 320.349 -0.059 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cnn(C)c1OC)C2 952849995 JPBPNVUYPPDNQB-BMIGLBTASA-N 322.365 -0.347 0 50 DBAA O=S(=O)(CCN1C[C@H]2CNC[C@@]2(CO)C1)c1ccccc1 1772712591 UGEXZZRSPXTIMQ-HIFRSBDPSA-N 310.419 -0.026 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cnsc2)C[C@@H]1O 1857717233 NTQDWNFVXRTXLO-QWRGUYRKSA-N 305.425 -0.173 0 50 DBAA Cn1cc([C@@H](NC(=O)c2cc(O)nn2C)c2ncon2)cn1 1875318274 MKVQILODLNSQCT-SNVBAGLBSA-N 303.282 -0.238 0 50 DBAA Cc1cn(CC(=O)NCc2cccc3ncnn23)c(=O)nc1O 2356154227 NIDBNZSQSYKWGU-UHFFFAOYSA-N 314.305 -0.384 0 50 DBAA O=C1C[C@@H](N2CCN(CCO)CC2)C(=O)N1c1ccccc1 19720327 RTGLRWQIONSFIL-CQSZACIVSA-N 303.362 -0.072 0 50 DBAA CC(=O)N1C[C@@H]2CNC[C@]2(C(=O)NCCc2ccncc2)C1 210109477 UAVUXEBPUGQAKM-HOCLYGCPSA-N 302.378 -0.192 0 50 DBAA Cc1cc(C)n([C@H]2CCN(C(=O)c3cn(C)c(=O)[nH]c3=O)C2)n1 222462979 UNWKUPZCVAHLKJ-NSHDSACASA-N 317.349 -0.026 0 50 DBAA CN1C(=O)C[C@H](NS(=O)(=O)CCc2cccs2)C1=O 329264723 GWNHPRLGFHRHEJ-VIFPVBQESA-N 302.377 -0.033 0 50 DBAA C[C@@H]1OCC[C@H]1S(=O)(=O)NCCN1C[C@@H]2CC[C@H](C1)O2 333075053 KQUFUMPQLHOOBG-WUHRBBMRSA-N 304.412 -0.054 0 50 DBAA CN1CCN(C(=O)CN2CCCCCCC2=O)S1(=O)=O 585136010 LZEZUFFNURFNAL-UHFFFAOYSA-N 303.384 -0.202 0 50 DBAA O=C(O)CSCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 604491202 JTXNCAHYSYCTNY-VIFPVBQESA-N 307.393 -0.018 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cccc(=O)n1C)C2 952851162 GUADWEWCGZZPEN-BZNIZROVSA-N 319.361 -0.390 0 50 DBAA O=C(N[C@H]1CCO[C@H](CO)[C@H]1O)c1ccccc1-n1cncn1 1857708203 KVAFIHOKQKZAEV-YUTCNCBUSA-N 318.333 -0.492 0 50 DBAA N[C@@]12CCOC[C@@H]1CN(C(=O)Cn1nnc3c1CCCC3)C2 2325809096 FSSVVRBZTALBCL-XHDPSFHLSA-N 305.382 -0.267 0 50 DBAA COC[C@@H]1CCN(c2ncnc3c2ncn3C[C@H](O)CO)C1 2325815204 NPBLMOPEKTXJFY-MNOVXSKESA-N 307.354 -0.348 0 50 DBAA Nc1ncnc2c1ncn2[C@@H]1CCN(C[C@H]2COC(=O)N2)C1 2325826573 GCFMIUGOPWEJNL-DTWKUNHWSA-N 303.326 -0.236 0 50 DBAA O=C([C@@H]1CNCCN1C(=O)CCCn1cncn1)N1CCCC1 72162394 IBWQIEBUCHYCFY-ZDUSSCGKSA-N 320.397 -0.519 0 50 DBAA Cc1cc(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)n2nccc2n1 77505912 OREMLDZIABFKHM-KBPBESRZSA-N 316.409 -0.165 0 50 DBAA Cc1nccc(N2CCN(C[C@@H](O)CN3CCCC3=O)CC2)n1 183791627 MKZMHISHJCUHPJ-CQSZACIVSA-N 319.409 -0.110 0 50 DBAA Cc1nc(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)cn1C 225451342 IBFKPNOPMFTUKP-RYUDHWBXSA-N 314.411 -0.178 0 50 DBAA NC(=O)c1noc(CNC(=O)N2CC[C@@H](N3CCCCC3)C2)n1 584904235 QNTKFNVQBSJDOE-SNVBAGLBSA-N 322.369 -0.062 0 50 DBAA O=C(C1=C[C@@H](O)[C@@H](O)[C@H](O)C1)N1CCO[C@H](c2ccccc2)C1 646632237 GHGOTLXETYSZLF-LVQVYYBASA-N 319.357 -0.001 0 50 DBAA NC(=O)[C@]1(N2CCN(Cc3ccncc3F)CC2)CCOC1 886094220 VNCVYEDJHHSUML-HNNXBMFYSA-N 308.357 -0.017 0 50 DBAA CCn1ncc(C(=O)N2C[C@@H]3COCC[C@]3(C(=O)NC)C2)n1 952849354 AUCBPVNWPASQES-YGRLFVJLSA-N 307.354 -0.477 0 50 DBAA NC(=O)c1ccc(O[C@H]2CCOC[C@@H]2NC(CO)CO)cc1 1565512450 CYAJNSLQRQDVIW-KBPBESRZSA-N 310.350 -0.735 0 50 DBAA CCCN(CCN(C)C)C(=O)C(=O)N1CCO[C@H]([C@@H](C)N)C1 1875266281 YQLDRTSMZQWZSU-OLZOCXBDSA-N 314.430 -0.639 0 50 DBAA COCCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C 4225911 ALHMNLCKBFPMSD-UHFFFAOYSA-N 310.358 -0.957 0 50 DBAA C[C@H](C(=O)NC[C@H]1CCCO1)N1CCO[C@@H](Cn2cncn2)C1 229557008 WPXUIRJBYIBBPC-MGPQQGTHSA-N 323.397 -0.337 0 50 DBAA CN(Cc1nc(=O)[nH][nH]1)C[C@@H]1C[C@H](F)CN1Cc1nccn1C 276263738 GHJSSUOUSRSSPY-QWRGUYRKSA-N 323.376 -0.124 0 50 DBAA CCCn1ncnc1Cn1cnc2c1c(=O)n(C)c(=O)n2C 279048506 GVSWEQMXMSKRAT-UHFFFAOYSA-N 303.326 -0.517 0 50 DBAA CN(C)c1nc(O)cc(C(=O)N[C@@H]2CNCCC2(F)F)n1 423692827 GIMMAGQNJMLFFQ-MRVPVSSYSA-N 301.297 -0.025 0 50 DBAA O=C(Cn1ccc([C@@H]2CCCNC2)n1)NCCCc1nn[nH]n1 426580787 NPCXSKJMTUMPGI-LLVKDONJSA-N 318.385 -0.388 0 50 DBAA Cc1nn(CC(=O)NC2(c3ccccc3)COC2)c(=O)n1C 888561754 FQZZOWUWQNZGMA-UHFFFAOYSA-N 302.334 -0.068 0 50 DBAA CCNC(=O)[C@@H]1CCN(Cc2cnc(N(C)CC(=O)O)nc2)C1 1506406981 HWBNJUIQOCBYMH-GFCCVEGCSA-N 321.381 -0.045 0 50 DBAA NC(=O)Cc1nc([C@H]2C[C@@H](N)[C@H](O)C2)n(Cc2ccccc2)n1 1875243750 VQTLXFLSKMDDRW-YNEHKIRRSA-N 315.377 -0.080 0 50 DBAA O=C(CCn1cc[nH]c(=O)c1=O)NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 1875299483 MOOUUTZLWZFECW-VGDATSSVSA-N 305.334 -0.534 0 50 DBAA NC(=O)CN(CC(N)=O)S(=O)(=O)c1ccc2ccccc2c1 296903 DHPNBWDXTHBNEJ-UHFFFAOYSA-N 321.358 -0.199 0 50 DBAA CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(C)CC2)C1 25767273 FQKWNELKAHTMAR-GFCCVEGCSA-N 303.428 -0.178 0 50 DBAA Cc1nnnn1CCC(=O)N[C@H](c1cnn(C)c1)[C@H]1C[C@H](O)C1 244840360 ULRDRZGINTZZQD-JKOKRWQUSA-N 319.369 -0.266 0 50 DBAA C[C@](O)(CNC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O 262346459 DKZSQNZEYDPCEW-AWEZNQCLSA-N 306.274 -0.766 0 50 DBAA CCn1nc(C)c(NC(=O)CN2C[C@H]3CNC[C@@]3(CO)C2)c1C 1772804655 CLIOXUKEUXBXGJ-CJNGLKHVSA-N 321.425 -0.028 0 50 DBAA O=C(O)[C@@]1(NCc2cnn3ncccc23)CCS(=O)(=O)C1 1875354710 MQBBCAANWHZNHV-GFCCVEGCSA-N 310.335 -0.539 0 50 DBAA C[C@@H]1CCN2N=C(C(=O)N[C@]3(C)CCS(=O)(=O)C3)NC2=N1 2325848337 DOWQYBJTVXYIHU-PRHODGIISA-N 313.383 -0.953 0 50 DBAA CC1(C)O[C@@H]2[C@H](C(=O)O)O[C@H](n3cnc4c(N)ncnc43)[C@@H]2O1 9207919 RRTBBKSJPNRFCG-RFOGZPIASA-N 321.293 -0.089 0 50 DBAA Cn1c(=O)[nH]cc(CC(=O)N2CCO[C@H](C(F)(F)F)C2)c1=O 71762644 QESIZIBRYAHLBR-QMMMGPOBSA-N 321.255 -0.594 0 50 DBAA N[C@H]1CN(S(=O)(=O)N2CCOCC2)C[C@@H]1c1ccccc1 91320525 ONAFFAKLKKYLFS-KGLIPLIRSA-N 311.407 -0.010 0 50 DBAA O=C(Cn1ccc(=O)[nH]c1=O)N[C@@H]1CCOC[C@H]1OCC1CC1 223187861 SVFOHZPMQVOKOC-VXGBXAGGSA-N 323.349 -0.763 0 50 DBAA CCCN1CCN(C(=O)Cn2c(C)cc(C)nc2=O)CC1=O 670451175 MVPDIURPVHFQJD-UHFFFAOYSA-N 306.366 -0.059 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3cc(C)[nH]n3)C2)C1 685943309 YJNXQOZYLNKIIF-VIFPVBQESA-N 305.338 -0.863 0 50 DBAA Cc1nn(C)c(C)c1CCC(=O)N[C@@H]1CNC[C@@H]1n1ccnn1 886078272 UJGDTKFUXYNPRX-KGLIPLIRSA-N 317.397 -0.110 0 50 DBAA O=C(c1ccc2ncnn2c1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13 1857717399 NWEOPNBABBCKTP-ABAIWWIYSA-N 313.317 -0.097 0 50 DBAA CC1(C)CNC(=O)c2nc(CCN(CCO)CCO)[nH]c2C1 65436247 FOYULZQDSPCNRQ-UHFFFAOYSA-N 310.398 -0.449 0 50 DBAA C[C@H](NS(C)(=O)=O)C(=O)NCc1ccc(-n2cncn2)cc1 67843439 XOKCQKJMJWBAMB-JTQLQIEISA-N 323.378 -0.179 0 50 DBAA O=C(O)[C@@H]1CNCCN(Cc2ccc(-c3nnn[nH]3)cc2)C1 97716688 KTISSXUNCRRQJU-GFCCVEGCSA-N 302.338 -0.027 0 50 DBAA Cn1nc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N2CCCC2)ccc1=O 223802364 FKMZZYOXXGJZCY-AQNFWKISSA-N 318.377 -0.238 0 50 DBAA C[C@H](NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O 244718981 LUPGXOXZKGFLAV-IZOAKFFESA-N 306.318 -0.229 0 50 DBAA C[C@H](NC(=O)[C@H]1C[C@H]1C1CC1)C(=O)N1CCS(=O)(=O)CC1 246449194 MOHKKSFRYXQPKB-DLOVCJGASA-N 314.407 -0.206 0 50 DBAA CC(C)Cc1noc(CN2C[C@H](N(C)CC(=O)O)[C@H](O)C2)n1 328604843 LJMPZMTWSHQIHY-WDEREUQCSA-N 312.370 -0.170 0 50 DBAA Cc1nc2ccnn2cc1C(=O)N[C@H]1CCC(=O)N(C)C1=O 333385946 CEDMUCJMUILQEN-JTQLQIEISA-N 301.306 -0.085 0 50 DBAA CNS(=O)(=O)[C@@H]1CCN(C(=O)CNCC(F)(F)F)C1 366652444 JUUHCQSXLHFMMQ-SSDOTTSWSA-N 303.306 -0.712 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C1(C)CCN(C)CC1 670470862 QDMGATRHAQWOMA-GHMZBOCLSA-N 304.412 -0.354 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3ccccn3)C2)C1 888098135 FJFFZKOCHQTRKL-SNVBAGLBSA-N 302.334 -0.500 0 50 DBAA CCOC(=O)[C@@]1(F)CN(C(=O)C2OCCO2)CC12COC2 1875312185 VWCWFLJZBVGZAO-ZDUSSCGKSA-N 303.286 -0.511 0 50 DBAA Cn1cnc2c(NCCCCn3cc(C(N)=O)nn3)ncnc21 1875344141 FQEDIPJAWGSMEK-UHFFFAOYSA-N 315.341 -0.054 0 50 DBAA Cn1cc(C(F)(F)C(=O)N[C@H](CC(=O)O)C(=O)O)ccc1=O 1875349751 LJDJNOSRIFLCOL-SSDOTTSWSA-N 318.232 -0.479 0 50 DBAA O=C(CCn1cnnn1)N1CCc2nc(-c3cn[nH]c3)[nH]c2C1 214975961 SVEVUOYVTBCCIH-UHFFFAOYSA-N 313.325 -0.239 0 50 DBAA Cc1noc(C)c1S(=O)(=O)N[C@@H]1COCC[C@@H]1OCCO 222316146 XXWMJIFTVZINJS-MNOVXSKESA-N 320.367 -0.264 0 50 DBAA CN(C)C(=O)[C@@H]1CSCN1C(=O)c1cnc(O)n(C)c1=O 267614059 PLKRCCBKBZTWND-QMMMGPOBSA-N 312.351 -0.911 0 50 DBAA CN1CC[C@@H]2OCCN(S(=O)(=O)c3ccnn3C)[C@@H]2C1 285069153 OMEBSTGVEAUZTP-MNOVXSKESA-N 300.384 -0.486 0 50 DBAA Cc1nc(CN2CC[C@@H](NC(=O)c3cnn[nH]3)[C@H](O)C2)cs1 299794479 KJSXOXCFUHQSBT-ZYHUDNBSSA-N 322.394 -0.065 0 50 DBAA Cc1ccc(C(=O)N2CC3(CNC(=O)N3)C2)cc1OCCN 426479770 QRPAVXUZSOEABQ-UHFFFAOYSA-N 304.350 -0.160 0 50 DBAA NC(=O)CCN1CCN(S(=O)(=O)CC2CCCC2)CC1 670473518 QHIKPRZZNBJGOP-UHFFFAOYSA-N 303.428 -0.001 0 50 DBAA CC1CCN(C(=O)CN2CC[C@@](O)(Cn3ccnn3)C2)CC1 671554249 SJPWGIJOBCCFQP-HNNXBMFYSA-N 307.398 -0.027 0 50 DBAA CC(C)Cn1[nH]c(CC(=O)N2C[C@@H](O)C[C@]2(C)CO)cc1=O 825586598 JOWMGURJQNLWFB-SWLSCSKDSA-N 311.382 -0.281 0 50 DBAA O=S1(=O)CC[C@H](S(=O)(=O)NCCc2nccs2)C1 828395584 OQMGMUDJITZBRC-QMMMGPOBSA-N 310.422 -0.208 0 50 DBAA CCn1nnc(C)c1CN1CCN([C@@]2(C(=O)O)CCOC2)CC1 952852637 KCVYSWTYRHBRBH-HNNXBMFYSA-N 323.397 -0.032 0 50 DBAA Cc1nn(C)cc1C(=O)N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1 1857731184 BTFSDVUDQPKJEA-AVGNSLFASA-N 308.382 -0.318 0 50 DBAA O=C1NC[C@@]2(C(=O)O)CN(Cc3cccc(OCCO)c3)C[C@@H]12 72429437 DOXNSMNIKGSHDJ-XJKSGUPXSA-N 320.345 -0.310 0 50 DBAA Cc1ncc(S(C)(=O)=O)c(NCCc2noc(CO)n2)n1 95356334 QYAPTBCVPGORGE-UHFFFAOYSA-N 313.339 -0.282 0 50 DBAA NC(=O)CN1CCC(c2nc(CN3CCOCC3)no2)CC1 96138009 YIPPXIMDIHJQJU-UHFFFAOYSA-N 309.370 -0.434 0 50 DBAA CCN1CCNC(=O)[C@@H]1CC(=O)NCCCc1cnn(C)c1 252483526 FDLNCLFDOUFAMP-ZDUSSCGKSA-N 307.398 -0.321 0 50 DBAA Cn1cc(S(=O)(=O)N[C@@H](CO)C[C@H](O)C(C)(C)C)cn1 252503892 VHAMUVDQRGCETG-KOLCDFICSA-N 305.400 -0.144 0 50 DBAA CN(C)C(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)C(C)(C)C1 408151593 WNBNDIZLTATLBN-UHFFFAOYSA-N 324.385 -0.814 0 50 DBAA Cc1cccc(CNC(=O)CN(CCO)CCOCCO)c1 408520220 DGQSRJAFFGOIGP-UHFFFAOYSA-N 310.394 -0.086 0 50 DBAA CCC(=O)N1CCC(C(=O)N2CCS(=O)(=O)CC2)CC1 822529582 LPRQVWJMKPFPIA-UHFFFAOYSA-N 302.396 -0.108 0 50 DBAA O=C1CCCN1C[C@@H]1CCN(C(=O)Cc2cc(O)nc(O)n2)C1 1875342135 ZBNVBMHOZUHPDB-JTQLQIEISA-N 320.349 -0.099 0 50 DBAA CCOC(=O)[C@@H]1CN(Cc2cccc3nonc23)C[C@H](O)[C@@H]1O 1875345056 UJZOHBAVEOECNH-SCDSUCTJSA-N 321.333 -0.061 0 50 DBAA CN1C[C@@]2(CCCN(C(=O)CCc3nc(O)n[nH]3)C2)OC1=O 2356157829 SRHYDRHUSOJZBD-CYBMUJFWSA-N 309.326 -0.114 0 50 DBAA Cc1cccc(CN2CCC[C@](O)(CNC(CO)CO)C2=O)c1 67954733 ZPVMKKXHYPYLRC-KRWDZBQOSA-N 322.405 -0.209 0 50 DBAA CNCC(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1 77287138 MCPFPTGHRZWVGS-UHFFFAOYSA-N 324.429 -0.835 0 50 DBAA COc1cccc([C@@H]2CN(S(N)(=O)=O)C[C@H]2C(=O)O)c1 91914639 HJCRJWYDXMTCCK-WDEREUQCSA-N 300.336 -0.001 0 50 DBAA O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1C[C@@H](O)CN1 299744356 SCPCUPDLNSGWHD-HZPDHXFCSA-N 319.405 -0.142 0 50 DBAA CN1CCN(CCNS(=O)(=O)[C@@H]2CCOC2)CC1(C)C 328607075 KXIOAWJAKYIQRO-GFCCVEGCSA-N 305.444 -0.279 0 50 DBAA CN(CC(=O)N1CCN(Cc2ccccc2CO)CC1)C(N)=O 426511940 BGFZZLXYBJHIHE-UHFFFAOYSA-N 320.393 -0.166 0 50 DBAA NC(=O)[C@@H]1C[C@@H](O)CN1CCC(=O)NC(=O)Nc1ccccc1 596615745 MTIXBNUXRUAHKY-NEPJUHHUSA-N 320.349 -0.355 0 50 DBAA COc1cccc2c1CC[C@@]2(N)C(=O)N1CCN(CCO)CC1 1775961289 OEJNNLBHGQFLHB-KRWDZBQOSA-N 319.405 -0.068 0 50 DBAA COCCC[C@@]1(CO)CN(C(=O)c2[nH]nnc2C)CC[C@H]1O 1857724865 QGXAJVKTWNWKIN-RISCZKNCSA-N 312.370 -0.275 0 50 DBAA CC(=O)O[C@@H]1CO[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 4557393 MJOQJPYNENPSSS-FDYHWXHSSA-N 318.278 -0.299 0 50 DBAA biogenic Cc1ccc(C(N)=O)c(N2CCC3(CC2)NCCNC3=O)n1 67490265 QLZMMAYBWDHKDH-UHFFFAOYSA-N 303.366 -0.453 0 50 DBAA OC[C@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@@H]1O 138807748 OJYGBLRPYBAHRT-NLZQRBTFSA-N 309.529 -0.463 0 50 DBAA biogenic,in-vitro CN1CCN(CCNC(=O)Cn2nnc3ccccc32)CC1=O 170598706 FJHVUEURWYBZOZ-UHFFFAOYSA-N 316.365 -0.679 0 50 DBAA CN1C(=O)COc2ccc(C(=O)N[C@@H]3COCC[C@H]3O)cc21 223893575 UTZGNDPNRSISHA-ZYHUDNBSSA-N 306.318 -0.079 0 50 DBAA CN1C(=O)COc2ccc(C(=O)N3CC[C@](C)(O)[C@H](O)C3)cc21 247962252 FJNKZCQVBIWDAU-CJNGLKHVSA-N 320.345 0.000 0 50 DBAA CCN1CC[C@@H]2[C@H](C1)OCCN2C(=O)CN(C)S(C)(=O)=O 252483424 FBMRPWGSMRQBBV-NEPJUHHUSA-N 319.427 -0.801 0 50 DBAA CS(=O)(=O)[C@H]1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1 282675502 ZLEMRNLZCXWTSB-JTQLQIEISA-N 323.374 -0.025 0 50 DBAA Cc1cnc(N2CC(N3C[C@H](C(=O)N(C)C)CC3=O)C2)nc1 685941049 PDHUKQCYTHKTLV-LLVKDONJSA-N 303.366 -0.090 0 50 DBAA CN(C)S(=O)(=O)CCCn1cc(O[C@@H]2COC[C@@H]2N)cn1 685942238 HBPSLFHDYOLSIY-NWDGAFQWSA-N 318.399 -0.731 0 50 DBAA Cc1cc(NC[C@H]2CN(C)C(=O)CO2)nc(N2CCOCC2)n1 885938937 IQYWOPRVYTYFRB-LBPRGKRZSA-N 321.381 -0.109 0 50 DBAA Cc1cc(CC(=O)N[C@H]2COC[C@H]2Oc2cnn(C)c2)n[nH]1 888093581 IGMRMCVSNILELZ-QWHCGFSZSA-N 305.338 -0.043 0 50 DBAA CN(C)[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)CCn1ccc(O)nc1=O 1074606188 LECZSZBVMZYUPO-VZLIPTOUSA-N 322.365 -0.827 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(c2ncc(F)cn2)C[C@@H]1O 1529152637 VLTYDWAYEJRSCX-WPRPVWTQSA-N 304.347 -0.696 0 50 DBAA O=C(Cn1ccnn1)N1C[C@@H](CO)C[C@@H](CN2CCOCC2)C1 1565508266 FBQHJQDCSXQUEL-KBPBESRZSA-N 323.397 -0.933 0 50 DBAA Cc1nnnn1CC(=O)N[C@H]1COCC[C@@H]1Oc1ccccn1 1565511433 LIXRFJHHCKFDMF-RYUDHWBXSA-N 318.337 -0.271 0 50 DBAA CCNC(=O)c1ccc(N2CCN(C(C)=O)C[C@H](O)C2)nc1 1704337683 CPAQFAFKIRVHDZ-ZDUSSCGKSA-N 306.366 -0.139 0 50 DBAA COc1ccc(N2CCN(C(=O)[C@H]3C[C@@H](N)[C@H](O)C3)CC2)cn1 1857730059 IUWCNOCXXWVCJQ-IACUBPJLSA-N 320.393 -0.163 0 50 DBAA CN(C)c1ncc(NC(=O)N2C[C@@H]3C[C@H]2CN3C(N)=O)cn1 2325828858 TYQUAWUMHXHQIK-UWVGGRQHSA-N 305.342 -0.088 0 50 DBAA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCC[C@@H](CCC(N)=O)C1 77503734 VQYUQHXINWVYGK-JTQLQIEISA-N 322.365 -0.582 0 50 DBAA CN(C)CCNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O 170622088 MONFYBHSTNJHTL-LBPRGKRZSA-N 304.350 -0.195 0 50 DBAA C[C@H]1C(=O)NCCN1C(=O)N[C@H]1CCCN(c2ccnn2C)C1 278560295 ATQOWILGYCABHI-RYUDHWBXSA-N 320.397 -0.081 0 50 DBAA COC(=O)[C@]1(NC(=O)[C@H]2CCCCS2(=O)=O)CCOC1 408192118 KDRWLSBIXXTQMN-SKDRFNHKSA-N 305.352 -0.598 0 50 DBAA COc1cc(NC(=O)C(=O)N2C[C@@H]3C[C@H]2C[S@]3=O)ccn1 593711908 UDYCNOFWQOXHRP-SWHJWPDWSA-N 309.347 -0.240 0 50 DBAA Cn1cnc(S(=O)(=O)N2CCC(N3CCOCC3)CC2)c1 625606232 PYOZGGWGTGHRCX-UHFFFAOYSA-N 314.411 -0.095 0 50 DBAA CC[C@H](O)Cn1nc(CC(N)=O)nc1CCn1ccc(C)n1 822619940 OZFLDFHGETYJDT-NSHDSACASA-N 306.370 -0.176 0 50 DBAA CN1C(=O)[C@@H]2CCC[C@H]1CN(C(=O)CCS(C)(=O)=O)C2 1506424235 AYGKKFOIDZIQNY-MNOVXSKESA-N 302.396 -0.110 0 50 DBAA CC[S@](=O)CCC(=O)N1CCN2CCN(C)C(=O)[C@@H]2C1 65406246 HEOGVRGTTOXMGS-PRWKNARSSA-N 301.412 -0.870 0 50 DBAA Cc1cc(C)n2c(C(=O)NC[C@H]3CN(C)CCO3)nnc2n1 223265418 KKEYGGKASZKZQQ-NSHDSACASA-N 304.354 -0.198 0 50 DBAA O=C(Cn1ccc(C(F)(F)F)n1)NCCc1nc(=O)o[nH]1 280108674 NDBMTKVDFZTOKV-UHFFFAOYSA-N 305.216 -0.063 0 50 DBAA COc1ccc(S(=O)(=O)N2CCS(=O)(=O)[C@@H](C)C2)cn1 282357337 YNBZOUGKZSQMCM-VIFPVBQESA-N 320.392 -0.102 0 50 DBAA Cc1n[nH]c(C2CCN(C(=O)[C@H]3CCC(=O)NC(=O)N3)CC2)n1 299790954 BQWUKEZJJRNUHT-SNVBAGLBSA-N 320.353 -0.193 0 50 DBAA CC1(C)NC(=O)N(CC(=O)N2CCN([C@@H]3CCOC3)CC2)C1=O 372110486 FEBCXGXHMJJADW-LLVKDONJSA-N 324.381 -0.750 0 50 DBAA CCCn1ccnc1CNC(=O)c1c[nH]nc1-n1cnnn1 534577643 FGJIHXJQVWICDJ-UHFFFAOYSA-N 301.314 -0.078 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3cncc(C)c3)C2)C1 685943335 ZCWSMEFDSNCXCT-GFCCVEGCSA-N 316.361 -0.191 0 50 DBAA COc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2OC)ccn1 1565526357 IZRPUNHIAKHZJZ-UWVGGRQHSA-N 300.336 -0.368 0 50 DBAA COCC(=O)N1[C@H](C)CN(CC(=O)N=c2cccn[nH]2)C[C@H]1C 1875271478 IFPQRCPNZCVFTD-VXGBXAGGSA-N 321.381 -0.595 0 50 DBAA CC(C)n1ncc(=NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)[nH]1 2356163223 SOCAZRQBEAPRMQ-SNVBAGLBSA-N 315.399 -0.662 0 50 DBAA COCCNC(=O)N1CCC(N2C[C@@H](C(=O)O)CC2=O)CC1 170302973 VVJRBMCYYXUTBV-JTQLQIEISA-N 313.354 -0.260 0 50 DBAA CN(C(=O)Cn1c(=O)[nH]c2ccccc2c1=O)[C@H]1CCNC1 179100075 BSHKNQJEPSVJTH-JTQLQIEISA-N 302.334 -0.490 0 50 DBAA Cn1cnn(CC(=O)Nc2cn(Cc3ccccc3)nn2)c1=O 191280223 XGVWNHKXILRDMS-UHFFFAOYSA-N 313.321 -0.140 0 50 DBAA O=C([C@@H]1COCCN1CC(F)F)N1CCC[C@@H](OCCO)C1 330786005 UWWFMPJTNPOPOC-NEPJUHHUSA-N 322.352 -0.048 0 50 DBAA CC[C@H](C)[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)n1cnnn1 604419736 VSEKYNFVUQUAPC-GUBZILKMSA-N 301.372 -0.436 0 50 DBAA CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@H]2CCCO2)CCO1 681943125 SVWQHKUSCYVYJI-NWDGAFQWSA-N 314.338 -0.674 0 50 DBAA CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)CCn1ccc(O)nc1=O 824504743 KNSXLFMRNNXMJO-RYUDHWBXSA-N 324.381 -0.437 0 50 DBAA CO[C@H]1CCCCN(CC(=O)N2CCn3cnnc3C2)C1=O 888076592 XQXKOPCNDLADKB-NSHDSACASA-N 307.354 -0.352 0 50 DBAA C[C@@H]1C[C@@H](NC(=O)Cc2cc[nH]n2)CN1C(=O)[C@@H](O)C1CC1 1875337548 XTWNAVOWWFUBBY-IUPBHXKESA-N 306.366 -0.171 0 50 DBAA O=C(NCc1noc(-c2ccco2)n1)c1cc(=O)[nH]c(=O)[nH]1 67881112 NRTSRVFGDRYNGH-UHFFFAOYSA-N 303.234 -0.364 0 50 DBAA COCCn1ccnc1[C@H]1CCCN(C(=O)CNC(N)=O)C1 92037131 LIMWHUSQXSIDLV-NSHDSACASA-N 309.370 -0.096 0 50 DBAA CN1C(=O)COc2ccc(C(=O)N3CCNC[C@@H](O)C3)cc21 97632084 MULWVALOKJTXDW-LLVKDONJSA-N 305.334 -0.552 0 50 DBAA CC(C)c1cc(C(=O)NC2CCN(CC(N)=O)CC2)nc(N)n1 220297552 KJADDNSBIQIQKI-UHFFFAOYSA-N 320.397 -0.138 0 50 DBAA O=C1CCCCN1CC(=O)N1CCC[C@](O)(Cn2ccnn2)C1 284987403 SRBDEEQYDMWCSF-OAHLLOKOSA-N 321.381 -0.356 0 50 DBAA C[C@@H]1Oc2c(cccc2C(=O)N2C[C@H](O)C[C@H]2CO)NC1=O 359545244 RGCCJTNRPDFXFI-LPEHRKFASA-N 306.318 -0.026 0 50 DBAA CN(C(=O)[C@@H]1CCc2nnnn2CC1)C1(C(N)=O)CCCC1 651583133 XIGWHKMRTDWELX-SNVBAGLBSA-N 306.370 -0.118 0 50 DBAA CN1C(=O)NCC12CN(C(=O)[C@H]1Cc3ccccc3CN1)C2 1857697656 GUICPWXLMANFII-CYBMUJFWSA-N 300.362 -0.063 0 50 DBAA O=C(c1c[nH]nc1-n1cnnn1)N1CCO[C@@H](C(F)(F)F)C1 72143954 JEUHVIZRTKTRGO-SSDOTTSWSA-N 317.231 -0.211 0 50 DBAA Cn1cc(CN2CCN(C(=O)[C@]3(O)CCCNC3)CC2)cn1 662758200 QIAMNDHTWOQGDR-HNNXBMFYSA-N 307.398 -0.821 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)C(C)(C)NC(C)=O)C2 952851700 RWEMTWKFDXMIOH-ABAIWWIYSA-N 311.382 -0.488 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NCC2=CSC3=NCCN23)C1 952854451 AQCRVZZOYSDPFK-JTQLQIEISA-N 323.422 -0.440 0 50 DBAA O=C(Cn1cnnn1)N1CCCN(Cc2cncs2)CC1 980679269 LCOBMTSDQLYBOB-UHFFFAOYSA-N 307.383 -0.136 0 50 DBAA CCN(CC)S(=O)(=O)N1C[C@H](OC)[C@@H](c2cnn[nH]2)C1 1857533069 OQJRIJPIZRIONJ-KOLCDFICSA-N 303.388 -0.195 0 50 DBAA O=C(c1cc2c(=O)[nH]ccn2n1)N1CC(O)(c2ccccn2)C1 2325876323 QZGBIACOIYWVNV-UHFFFAOYSA-N 311.301 -0.239 0 50 DBAA OC[C@H]1CCN(c2ncc(F)c(N3CCOCC3)n2)C[C@@H]1O 72150764 VSPOTUXMWDZMID-PWSUYJOCSA-N 312.345 -0.368 0 50 DBAA CC(=O)N1CCN(C(=O)Cn2nc(C)c(C)c2C)C[C@H](O)C1 91306226 KMDNDZFSFUMTGM-CQSZACIVSA-N 308.382 -0.140 0 50 DBAA O=C(C1CCS(=O)(=O)CC1)N1CC[C@]2(CCCNC2=O)C1 91656351 ZQGLQEQAWLPZGF-CQSZACIVSA-N 314.407 -0.060 0 50 DBAA CCc1nn(C)c(Cl)c1CN1CCN(S(N)(=O)=O)CC1 116899395 WMMKNJLNHUKMFZ-UHFFFAOYSA-N 321.834 -0.043 0 50 DBAA CCCc1ncncc1C(=O)NCCCN1CCNC(=O)C1 215199378 FHPWZCAGSHWYPN-UHFFFAOYSA-N 305.382 -0.019 0 50 DBAA Cc1cc(C[C@H](C)NC(=O)Cn2cc(C)c(=O)[nH]c2=O)n[nH]1 221221404 RINWFNRRNYCYAM-VIFPVBQESA-N 305.338 -0.376 0 50 DBAA CS(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@H]1[C@@H]3O 408432543 OEBRLJNCEOXOCA-HHHUOAJASA-N 323.436 -0.548 0 50 DBAA CCNC(=O)N1CCC(NC(=O)CN(C)CCOC)CC1 584895326 BSVIVKWOMJPOBS-UHFFFAOYSA-N 300.403 -0.125 0 50 DBAA COc1c(CN2CC[C@@](O)(Cn3ccnn3)C2)c(C)nn1C 671492981 PYAXCLMKYBWDMN-AWEZNQCLSA-N 306.370 -0.034 0 50 DBAA CO[C@@H]1COC[C@H]1NC(=O)N1CCC(N(C)C[C@H](C)O)CC1 895505549 OZCQHWKUHAQUQD-IACUBPJLSA-N 315.414 -0.113 0 50 DBAA CN(C)C(=O)[C@@H]1C[C@@H]2OCC[C@@H]2N1C(=O)CN1CCCC1=O 1615590096 YWGUHHNXBGHYTN-SRVKXCTJSA-N 309.366 -0.545 0 50 DBAA CN1CC2(CCN(C(=O)C[C@@H]3CCC(=O)N3)CC2)OCC1=O 1772819795 TZLGRVBAUXVENC-NSHDSACASA-N 309.366 -0.495 0 50 DBAA CC(C)c1nc(=NC(=O)N=c2ccn(CC(=O)N(C)C)[nH]2)[nH][nH]1 1875289500 WWNZNXDBJQJTHJ-UHFFFAOYSA-N 320.357 -0.299 0 50 DBAA CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc[n+]([O-])c1 12413750 FTSMPADAJKEAHS-UHFFFAOYSA-N 317.265 -0.290 0 50 DBAA CN1CCNC(=O)[C@@H]1CC(=O)NCCc1cnc2ccccn12 72147040 DHVGAPYCLNJONM-ZDUSSCGKSA-N 315.377 -0.187 0 50 DBAA CCCOCC(=O)N1CCN(c2cc(N)ncn2)C[C@H](O)C1 97711759 WLXZXYOAYUDQCT-NSHDSACASA-N 309.370 -0.505 0 50 DBAA Cc1cc(NC(=O)CN2CCCN([C@H]3COC[C@@H]3O)CC2)no1 244626484 FMLRWMQFNPOLBZ-STQMWFEESA-N 324.381 -0.311 0 50 DBAA CN1CC[C@@H](N2CCN(c3cncc4ncnn34)CC2)C1=O 276471776 NQBCIXREVSCMLD-LLVKDONJSA-N 301.354 -0.523 0 50 DBAA CN1C[C@H](NC(=O)c2nc[nH]n2)c2sccc2S1(=O)=O 534655062 SHJVAYAWDCCRCF-LURJTMIESA-N 313.364 -0.029 0 50 DBAA Cn1ccc(=NC(=O)CN2CCN3[C@@H](C4CC4)COC[C@H]3C2)[nH]1 1875247081 JZFMZDNLLDHCCF-ZIAGYGMSSA-N 319.409 -0.425 0 50 DBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccccc1-c1nn[nH]n1 2100557169 ONOWCDLHNXDQFM-DDHJBXDOSA-N 317.305 -0.876 0 50 DBAA Cn1nc2n(c1=O)CCN(C(=O)Cn1nnc3ccccc31)C2 2325710405 QOFLOZSEEIQQKG-UHFFFAOYSA-N 313.321 -0.631 0 50 DBAA CO[C@H](C)C(=O)N[C@@H]1COC[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C 2325866677 WAANJXOFKYIPHO-FVCCEPFGSA-N 315.414 -0.393 0 50 DBAA O=C1NCC(=O)N2CCN(C(=O)c3cccc4c3OCC4)C[C@H]12 65381990 GNGQOXVDCYFBTN-GFCCVEGCSA-N 315.329 -0.596 0 50 DBAA CN1C[C@]2(CCCN(C(=O)Cn3cccnc3=O)C2)OC1=O 72150686 LFMXJTJGQJQQFB-AWEZNQCLSA-N 306.322 -0.314 0 50 DBAA Cc1ncc2c(c1CNC(=O)[C@@H]1CN(C)C(=O)N1)CCNC2 72463656 ADMVCSYNAQTQDW-ZDUSSCGKSA-N 303.366 -0.324 0 50 DBAA COCC1(C(=O)N2CCN(c3nccc(N)n3)C[C@@H](O)C2)CC1 97334181 FJDDPXFXRKVGNV-NSHDSACASA-N 321.381 -0.505 0 50 DBAA Cc1cc(C(=O)N2CC[C@H](N)C2)nc2c1c(=O)n(C)c(=O)n2C 152251661 LXJDVJANLIXYML-VIFPVBQESA-N 317.349 -0.886 0 50 DBAA Cc1cc(C)n2c(C(=O)NC[C@@H]3CN(C)CCO3)nnc2n1 223265369 KKEYGGKASZKZQQ-LLVKDONJSA-N 304.354 -0.198 0 50 DBAA CCNC(=O)N1CC[C@@H](NS(=O)(=O)c2ccnn2C)C1 274094895 APTVKFGQGRQSEI-SECBINFHSA-N 301.372 -0.498 0 50 DBAA Cc1ccc(CC(=O)N2CCO[C@H](CN(C)CC(N)=O)C2)cn1 276194813 CIFGTGCEGQUCIZ-CQSZACIVSA-N 320.393 -0.423 0 50 DBAA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cn(C3CC3)nn1)C2 952851009 RNUPAYYQORNLMZ-BMIGLBTASA-N 319.365 -0.162 0 50 DBAA Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCC(=O)O 39816 BSYNDTWJGJLIAB-UHFFFAOYSA-N 317.099 -0.340 0 50 DBAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCO 41593 MOHJNPOOEQBSFE-UHFFFAOYSA-N 307.354 -0.204 0 50 DBAA COc1cc(C(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)ccn1 71764897 IASFZHQHRSJYFU-STQMWFEESA-N 307.350 -0.392 0 50 DBAA Cc1cc(C)n2c(C(=O)N3CC(N4CCOCC4)C3)nnc2n1 222764557 IKESHMPSBCBGAF-UHFFFAOYSA-N 316.365 -0.102 0 50 DBAA O=C(N[C@@H]1CCOC[C@H]1OCCO)C1(Cn2cccn2)CC1 222843599 XYADZUCDNZKJQT-CHWSQXEVSA-N 309.366 -0.054 0 50 DBAA CCN1CC[C@H]2[C@@H](C1)OCCN2C(=O)CN(C)S(C)(=O)=O 252483425 FBMRPWGSMRQBBV-NWDGAFQWSA-N 319.427 -0.801 0 50 DBAA CCc1nc(CN2CCN(C(=O)[C@@H]3C[C@H](OC)CN3)CC2)no1 583618181 IDJVZKUJLFDMHV-RYUDHWBXSA-N 323.397 -0.347 0 50 DBAA CN1CCN(S(=O)(=O)NC[C@H]2CC[C@H](CO)CC2)CC1 828784486 DDJBLABOIDVRIL-JOCQHMNTSA-N 305.444 -0.133 0 50 DBAA Cn1cnn(CC(=O)N2Cc3c[nH]nc3CC(C)(C)C2)c1=O 952891239 CIGUUHFRKYRJRX-UHFFFAOYSA-N 304.354 -0.084 0 50 DBAA NC(=O)CN1CCC[C@H](C(=O)NC[C@H](O)c2ccc(O)cc2)C1 952982807 CMUGKIDPSMRSSI-JSGCOSHPSA-N 321.377 -0.261 0 50 DBAA CS(=O)(=O)NCC(=O)N[C@@H]1COC[C@H]1Cc1ccncc1 1704280273 XYFYLSDIHSSOLU-VXGBXAGGSA-N 313.379 -0.696 0 50 DBAA Cn1ncc(N2CC[C@@H](CNC(=O)CCCC(N)=O)C2)cc1=O 77487039 GAKMMBFIWBYYJC-NSHDSACASA-N 321.381 -0.622 0 50 DBAA CCc1n[nH]c([C@@H]2CN(C[C@@H](O)Cn3cccn3)CCO2)n1 229826094 BPFWJFNAJOZIHG-NEPJUHHUSA-N 306.370 -0.002 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCCCn1nccc1C1CC1 299784291 XBPRQJJUGGOTTI-UHFFFAOYSA-N 305.338 -0.181 0 50 DBAA CN1CCN(c2cc(N3C[C@@H](O)C4(CC4)C3)ncn2)CC1=O 375416784 RKFWBQVESCBOTQ-LLVKDONJSA-N 303.366 -0.284 0 50 DBAA Cc1nc2c(c(N3C[C@@H](C(N)=O)[C@H](C(N)=O)C3)n1)CCCC2 585118042 WCVBPTGHYQSPEK-GHMZBOCLSA-N 303.366 -0.313 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)[C@]1(C(=O)O)CC1(C)C 663127874 UVTRFWITEARRPQ-RWYTXXIDSA-N 305.352 -0.585 0 50 DBAA CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)[C@@H]2CCCO2)CCO1 681943126 SVWQHKUSCYVYJI-RYUDHWBXSA-N 314.338 -0.674 0 50 DBAA Cn1nncc1S(=O)(=O)N1CCC(F)(F)[C@@H](C(=O)O)C1 844802731 YYEJISVMWZDJCQ-ZCFIWIBFSA-N 310.282 -0.454 0 50 DBAA CN(C)S(=O)(=O)Cc1ccc(CN=c2nn[nH]n2C)cc1 895434931 FNVGDAQQGCERCV-UHFFFAOYSA-N 310.383 -0.365 0 50 DBAA CC(C)NS(=O)(=O)N1CCN(CCO[C@H]2CCOC2)CC1 930344353 PYGZRPYSRSKEPA-ZDUSSCGKSA-N 321.443 -0.348 0 50 DBAA Cn1ccc(CN2CC[C@@H](NC(=O)c3ccon3)[C@@H](O)C2)n1 1090097165 WGIYPBIUCZLOOS-YPMHNXCESA-N 305.338 -0.227 0 50 DBAA CN(C)CCO[C@H]1COCC[C@@H]1NC(=O)CN1CCCC1=O 1565516113 LNXLRNGXTBDWFK-STQMWFEESA-N 313.398 -0.539 0 50 DBAA CN(C)C(=O)[C@H]1C[C@@H]2OCC[C@@H]2N1C(=O)CN1CCCC1=O 1775960985 YWGUHHNXBGHYTN-TUAOUCFPSA-N 309.366 -0.545 0 50 DBAA COCCc1noc(CN2C[C@@H]3OCCC(=O)N(C)[C@H]3C2)n1 1857741489 VIJFPAPDTRENEC-QWRGUYRKSA-N 310.354 -0.310 0 50 DBAA O=C(C[C@@H]1CNC[C@H]1O)Nc1ccnn1CCN1CCOCC1 1875401449 YLNKODPENSDZMT-CHWSQXEVSA-N 323.397 -0.876 0 50 DBAA CN1CCN(c2ncnc3c2ncn3C[C@H](O)CO)CC12CC2 2325815193 NAIUTEOWFCOFHO-NSHDSACASA-N 318.381 -0.536 0 50 DBAA CN(C)C(=O)CN(c1ccc2nn(C)nc2c1)S(C)(=O)=O 2356146764 UNRYPMGTEAQVFO-UHFFFAOYSA-N 311.367 -0.178 0 50 DBAA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cnn(C)c3)[C@H]2SC1 2782849 MNLBPGZCZKMAFX-PRHODGIISA-N 322.346 -0.208 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)c1sc(C)nc1C 67514028 XCUBROIPMUSLFI-BDAKNGLRSA-N 318.424 -0.404 0 50 DBAA C[C@H]1CN(S(=O)(=O)N[C@H]2CCCCNC2=O)C[C@@H](C)O1 229685560 JHXIUDXYNSHJMY-AXFHLTTASA-N 305.400 -0.401 0 50 DBAA Cn1cnc(S(=O)(=O)NCCN2CCNCC2)c1Cl 237816555 VAGOFDHJPQQPHT-UHFFFAOYSA-N 307.807 -0.743 0 50 DBAA O=C([C@@H]1C[C@@H](O)CN1)N1CCN(CCOc2ccccc2)CC1 238011278 ZEQWSQRUMWHHBR-ZBFHGGJFSA-N 319.405 -0.068 0 50 DBAA CN(CC(N)=O)C[C@H]1CN(c2ncnc(N)c2Cl)CCO1 282370236 YCAWIPKYNVVYDO-QMMMGPOBSA-N 314.777 -0.666 0 50 DBAA COCCn1cc(S(=O)(=O)N2CCNC(=O)C[C@@H]2C)cn1 370815600 ZFIUCYLDPJUCME-JTQLQIEISA-N 316.383 -0.571 0 50 DBAA CNC(=O)[C@@H](C)NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 615139721 QTQVTNLFRFXYBL-BDAKNGLRSA-N 303.318 -0.078 0 50 DBAA CNC(=O)[C@@]1(COC)CCCN1C(=O)c1cnc(N(C)C)cn1 644061945 ZIVOINKSYDXAHL-HNNXBMFYSA-N 321.381 -0.090 0 50 DBAA CN(C)C[C@@]12CNC[C@@H]1CN(C(=O)c1n[nH]c3c1COCC3)C2 1772712045 GMWRIUCAHVOQEP-BDJLRTHQSA-N 319.409 -0.294 0 50 DBAA CCc1ncc(S(=O)(=O)N2CC[C@@]3(CNC(=O)CO3)C2)[nH]1 1772806615 ZBXDZFLFIYLKLN-GFCCVEGCSA-N 314.367 -0.748 0 50 DBAA CC(C)NC(=O)CN1CCN(C[C@@H]2CCC(=O)N(C)C2)CC1 1772807447 WVAUKVMCKKUTFH-CQSZACIVSA-N 310.442 -0.003 0 50 DBAA O=C(Cn1cc2ccccc2n1)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857693375 UIBXMXPABLBYRC-QHSBEEBCSA-N 303.318 -0.320 0 50 DBAA CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1cnc3cccnn13)C2 1875243761 WDYLKQURZKNMNN-MNOVXSKESA-N 315.333 -0.342 0 50 DBAA C[C@H](CC(=O)O)CC(=O)N1CCN2[C@@H](CCS2(=O)=O)C1 1875323595 MVVPOQGUMLVCBD-UWVGGRQHSA-N 304.368 -0.266 0 50 DBAA O=C(NCCN=c1cncc[nH]1)c1[nH]nc2ncnc(O)c12 1875344827 PGTSEOKMGJOFHX-UHFFFAOYSA-N 300.282 -0.888 0 50 DBAA CN1CC2(CCN(C(=O)CCn3ncn(C)c3=O)CC2)OC1=O 2325818041 TUJHJRKTMWIVHS-UHFFFAOYSA-N 323.353 -0.585 0 50 DBAA Cc1cnn(CC(=O)N2C[C@H](CO)[C@H](CN(C)CCO)C2)c1 91621346 UZZYPNCHGHQLSH-ZIAGYGMSSA-N 310.398 -0.817 0 50 DBAA COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC 118844009 XAXGEECGULRZGN-UHFFFAOYSA-N 315.278 -0.039 0 50 DBAA in-vitro COCCn1cnnc1CCNC(=O)CN1CCCN(C)CC1 299782423 VQWKOHRFNKNANO-UHFFFAOYSA-N 324.429 -0.779 0 50 DBAA O=C(Cn1ccnn1)N1CCC(N2CCC[C@@H](CO)C2)CC1 426424243 JYMVQSOCMORTJF-CYBMUJFWSA-N 307.398 -0.027 0 50 DBAA CC(C)[C@H](C(=O)N1CCOCCN1)N1CCCS1(=O)=O 615495055 XLJLDGTZNCQUJM-LLVKDONJSA-N 305.400 -0.590 0 50 DBAA C[C@H]1OCC[C@H]1S(=O)(=O)NCc1cnn2c1CN(C)CC2 952889771 FTTWVLBVFSLEJN-ZWNOBZJWSA-N 314.411 -0.075 0 50 DBAA N=c1nn[nH]n1CC(=O)N1CCC(OCc2ccccn2)CC1 952985262 UNLGLKJHLRZYFA-UHFFFAOYSA-N 317.353 -0.312 0 50 DBAA Cc1ccnn1CCC(=O)N[C@H]1C[C@H]2CO[C@@H](CCO)CN2C1 1857723691 QXZBFQSQTIVPPD-KKUMJFAQSA-N 322.409 -0.078 0 50 DBAA O=C(N[C@@H]1C[C@@H](Cn2cccn2)C[C@H]1O)C1(n2ccnn2)CC1 1875400620 GMLFDVGZPGJZTB-JHJVBQTASA-N 316.365 -0.080 0 50 DBAA N=c1ccc2c(NCCC[C@@H]3NC(=O)NC3=O)ncnc2[nH]1 2325851777 JAWHBGKFJDRFPK-QMMMGPOBSA-N 301.310 -0.163 0 50 DBAA CN1CC[C@H](O)[C@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1 2356142185 HTMSPXIUAOQCQQ-RQJHMYQMSA-N 307.276 -0.248 0 50 DBAA CS(=O)(=O)CC[C@@H](NC(=O)Nc1cccc[n+]1[O-])C(=O)O 5353440 JZEIOUVKCUUBPH-MRVPVSSYSA-N 317.323 -0.671 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCC[C@@](CO)(CC2CC2)C1 91706719 UGEYHTMQBDNOFV-OAHLLOKOSA-N 309.366 -0.061 0 50 DBAA Cc1cc(=O)[nH]c(CCNC(=O)[C@H](C)N2CCN(C)CC2)n1 222853090 HTRGFVBGFJIZHH-LBPRGKRZSA-N 307.398 -0.627 0 50 DBAA CCOc1ccccc1NC(=O)CN1C[C@H](O)C[C@H]1C(N)=O 239352066 AAYIMDJRFLPSIY-PWSUYJOCSA-N 307.350 -0.056 0 50 DBAA O=C(Cn1cccnc1=O)N[C@@H](C1CCNCC1)[C@H]1C[C@H](O)C1 244718875 LSQILCSBFYFNEY-YDHLFZDLSA-N 320.393 -0.501 0 50 DBAA O=C1CN(CC(=O)N[C@@H](c2ccccn2)[C@H]2C[C@H](O)C2)C(=O)N1 244795951 RQGCHMLDVOHCAT-GPCCPHFNSA-N 318.333 -0.438 0 50 DBAA CN(C)C(=O)Cn1cc(C(=O)N2CCCC[C@@H]2C(=O)O)nn1 262580110 QFJJFCNODGNTGS-SNVBAGLBSA-N 309.326 -0.554 0 50 DBAA Cn1cc(/C=C/C(=O)N2CCCC[C@H]2C(=O)O)c(=O)n(C)c1=O 268949386 RHENFNNEAKUEEH-MLRMMBSGSA-N 321.333 -0.437 0 50 DBAA NS(=O)(=O)c1ccccc1O[C@H]1CCN(CC(=O)O)C1=O 663221240 ZRPFGVFLZRGHQH-VIFPVBQESA-N 314.319 -0.602 0 50 DBAA Cc1cccc(CCN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)n1 670474313 HAIHZDARGJPJKY-CQSZACIVSA-N 302.378 -0.083 0 50 DBAA CCOc1ncc(CN2CCN([C@@H]3COC[C@H]3O)CC2)cn1 2325816227 CHAUGURBBMPFKL-ZIAGYGMSSA-N 308.382 -0.247 0 50 DBAA CC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)=O 5314065 XDDFGWJHYQEMSS-UHFFFAOYSA-N 310.335 -0.225 0 50 DBAA O=C(NCc1nnc2n1CCC2)c1cn(C[C@H]2CCCO2)nn1 72125552 MJKNSEFQNNDMGJ-SNVBAGLBSA-N 317.353 -0.075 0 50 DBAA COCc1nc(NCCN2CCNC2=O)c2cnn(C)c2n1 72135574 OLNDPDYKSFABQV-UHFFFAOYSA-N 305.342 -0.053 0 50 DBAA Nc1nc(CCNC(=O)[C@@H](c2ccccc2)n2cnnn2)n[nH]1 220133429 TYZLPENDEALLHS-LLVKDONJSA-N 313.325 -0.678 0 50 DBAA O=C(O)CNC(=O)Cc1ccc(NC(=O)[C@@H]2COCCO2)cc1 262918074 DNHYBDVGCRAYNQ-LBPRGKRZSA-N 322.317 -0.216 0 50 DBAA NS(=O)(=O)[C@H]1CCN(C(=O)Cc2c[nH]c3ncccc23)C1 331721002 KMERLBAHRSBIKP-JTQLQIEISA-N 308.363 -0.005 0 50 DBAA C[C@@H]1OCC[C@@H]1S(=O)(=O)NCCN1C[C@@H]2CC[C@H](C1)O2 333075050 KQUFUMPQLHOOBG-RVMXOQNASA-N 304.412 -0.054 0 50 DBAA COCC1(C(=O)N[C@H]2COC[C@@H]2N2CCN(C)CC2)CCC1 534574479 IKJNWIPLFAJICS-KBPBESRZSA-N 311.426 -0.066 0 50 DBAA Cc1cc(C)nc(CNC(=O)[C@@H]2CCCN(CC(N)=O)C2)n1 952872374 MVPXLVNOZNRDIO-GFCCVEGCSA-N 305.382 -0.093 0 50 DBAA CC(C)c1cc(C(=O)N[C@H]2CCO[C@H](CO)[C@H]2O)nc(=N)[nH]1 1857667161 LTWXICUNIMDISJ-AXTRIDKLSA-N 310.354 -0.747 0 50 DBAA O=C1NCCC[C@]12CN(c1cc(NCCO)ncn1)CC[C@H]2O 1857686564 BYEUUJGZWZGEON-IAQYHMDHSA-N 321.381 -0.652 0 50 DBAA CC1(C)O[C@@H]2[C@@H](n3cnc4c(N)ncnc43)O[C@@H](CO)[C@H]2O1 171552 LCCLUOXEZAHUNS-CIPNSKCISA-N 307.310 -0.182 0 50 DBAA biogenic CCN1C(=O)C[C@@H](N2CCN(CC(=O)NC(C)C)CC2)C1=O 96307054 PQJPHELBDBOEIA-GFCCVEGCSA-N 310.398 -0.724 0 50 DBAA Cn1cc(N2CC[C@H](NS(=O)(=O)c3cccnc3)C2=O)cn1 117930671 DURKKSASDUGZDG-LBPRGKRZSA-N 321.362 -0.101 0 50 DBAA COc1cccc(CNC(=O)[C@@H](C)N2CC[C@](O)(C(N)=O)C2)c1 170607344 KLHCUKOQLVPJSC-BDJLRTHQSA-N 321.377 -0.378 0 50 DBAA O=C1NC(=O)[C@@H](CC(=O)N2CCC(O)(c3cccnc3)CC2)N1 216319008 CAHJLSDOFMOWEY-LLVKDONJSA-N 318.333 -0.510 0 50 DBAA O=C(O)[C@H]1COCCN1C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 262487815 LMVGEKIHUFXNBN-ZYHUDNBSSA-N 322.317 -0.060 0 50 DBAA O=C(O)C[C@@H]1CN(C(=O)CCN2CCCO2)C[C@@H]1c1cnn[nH]1 1076090571 YOFLVLNUSFIIAW-MNOVXSKESA-N 323.353 -0.151 0 50 DBAA O=C(O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 4204352 PANIHRKSOILEGJ-SECBINFHSA-N 319.360 -0.150 0 50 DBAA CS(=O)(=O)N1CCN(c2ccc(-n3cccn3)nn2)CC1 13009194 JEBLCVRFGRYAIE-UHFFFAOYSA-N 308.367 -0.256 0 50 DBAA O=C(NC1CC1)c1cc2n(n1)CCN(C(=O)[C@H]1C=CCN1)C2 65395935 CMCNOEIWYJAQHH-GFCCVEGCSA-N 301.350 -0.355 0 50 DBAA O=c1[nH]nc2ccc(S(=O)(=O)N3CCSCC3)cn12 67244917 ZBRWETWWGPWSST-UHFFFAOYSA-N 300.365 -0.240 0 50 DBAA CN1CSC[C@H]1C(=O)N1CCN(CCn2cncn2)CC1 95377156 GHWMGNSFYASUBA-LBPRGKRZSA-N 310.427 -0.573 0 50 DBAA CC[C@@H](C(=O)NCc1nc(C(=O)NC)no1)N1CCOCC1 299776738 CGWPUFCPJIQKGV-VIFPVBQESA-N 311.342 -0.844 0 50 DBAA Cc1ccn(CC(=O)NS(=O)(=O)[C@H]2CCCOC2)c(=O)c1 408487544 WGLFSWCLWVCEMT-NSHDSACASA-N 314.363 -0.218 0 50 DBAA COc1ccc([C@H](N)CC(=O)NCc2nc(N)n[nH]2)cc1OC 584886285 GJJCASRKBOGVMG-SECBINFHSA-N 320.353 0.110 0 50 DBAA CCn1cc(O[C@@H]2CN(c3ccc4nncn4n3)C[C@H]2O)cn1 624420130 DHKPVVWAMZTEKT-VXGBXAGGSA-N 315.337 -0.031 0 50 DBAA CO[C@H]1CCCCN(CC(=O)N(C)Cc2nncn2C)C1=O 886078447 RLUGJXIVVBUDGL-NSHDSACASA-N 309.370 -0.199 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(S(=O)(=O)C3(C)CC3)C2)C1 888097702 MWPGBMQHAVBMPK-VIFPVBQESA-N 315.395 -0.853 0 50 DBAA C[C@@H]1COC[C@@](CO)(CN=c2[nH]cnc3cccnc23)N1C 1875398160 DUHXCQDUSXXSSY-ABAIWWIYSA-N 303.366 -0.060 0 50 DBAA NCCc1ccc(C(=O)N2CCN3C(=O)NC(=O)[C@@H]3C2)cc1 2325787350 UZTZGZFNYFZKNG-LBPRGKRZSA-N 302.334 -0.436 0 50 DBAA O=C(O)[C@@H]1CC[C@H](C(=O)NCCc2nnc3n2CCCC3)O1 2325849548 SRXTYZDCCBWSIU-ZJUUUORDSA-N 308.338 -0.095 0 50 DBAA COc1cc(NC(=O)Cn2cnnn2)cc(-n2cnnn2)c1 374895 UFSGOETUCDQQQC-UHFFFAOYSA-N 301.270 -0.704 0 50 DBAA O=C(O)c1cccc(CCNS(=O)(=O)N2CCOCC2)n1 281778891 HCMLHRKEXOZNCX-UHFFFAOYSA-N 315.351 -0.511 0 50 DBAA Cn1cc(N2CCN(C(=O)[C@@H]3CCc4nn[nH]c4C3)CC2)cn1 329028156 OTCVVTOEBUQFEQ-LLVKDONJSA-N 315.381 -0.008 0 50 DBAA Cn1cc(C(=O)N[C@H]2COC[C@H]2Oc2cn[nH]c2)ccc1=O 685942749 VCVZOFVRQDGTBF-NWDGAFQWSA-N 304.306 -0.315 0 50 DBAA C[C@@H](NC(=O)Cn1cnnn1)C(=O)N1CCC(F)(F)C[C@H]1C 827453896 JQGYBLLFOXRUNR-RKDXNWHRSA-N 316.312 -0.176 0 50 DBAA O=C(NC[C@@H]1CCS(=O)(=O)C1)N1C[C@H]2C[C@H](O)C[C@H]2C1 1775979577 XBHZATBUUMEHMB-NNYUYHANSA-N 302.396 -0.167 0 50 DBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)Cc1cn3ccsc3n1)C2 1875246026 XOZPUMZOLWTCIA-KOLCDFICSA-N 320.374 -0.088 0 50 DBAA NC[C@H](CO)NC(=O)c1cc(-c2ccc3c(c2)OCO3)[nH]n1 2325869265 FZWPHUSGQKGTHI-SECBINFHSA-N 304.306 -0.145 0 50 DBAA NC(=O)c1ccccc1OCC(=O)N1C[C@H]2COC[C@@]2(CO)C1 2356159963 XLSXFMFCAYXBMG-ZBEGNZNMSA-N 320.345 -0.368 0 50 DBAA CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cnn(C)c3)[C@H]2SC1 2782847 MNLBPGZCZKMAFX-QPUJVOFHSA-N 322.346 -0.208 0 50 DBAA NC(=O)CNC[C@@]1(O)CCCN(CCc2ccccc2)C1=O 67974604 PHNALHDRQJHJTN-INIZCTEOSA-N 305.378 -0.343 0 50 DBAA CCc1n[nH]c2c1CN(C(=O)CC[C@@H]1NC(=O)NC1=O)CC2 91620764 UWBIYYXOLZMWHG-NSHDSACASA-N 305.338 -0.155 0 50 DBAA O=S(=O)([C@H]1CCN(CC2(CO)COC2)C1)N1CCCC1 135690445 VWAPIAOGKPJTNG-LBPRGKRZSA-N 304.412 -0.505 0 50 DBAA NC(=O)Cc1noc(CCN2C(=O)c3ccccc3C2=O)n1 225526596 QHAFZLDNEGMQRA-UHFFFAOYSA-N 300.274 -0.064 0 50 DBAA C[C@H](O)CN1CCN(CCN2C(=O)NC(C)(C)C2=O)C[C@H]1C 239654433 BNMFUOHFNAEYIB-NEPJUHHUSA-N 312.414 -0.296 0 50 DBAA Cn1c(CO)nnc1[C@@H]1CCCN(CC(=O)N2CCOCC2)C1 252483484 FCLMQMIFJAOJDK-GFCCVEGCSA-N 323.397 -0.654 0 50 DBAA C[C@@H]1CCO[C@H]1C(=O)N1CCC[C@@H](n2cnc(C(N)=O)n2)C1 299753003 WLHDTPHQKNMMQC-GMTAPVOTSA-N 307.354 -0.035 0 50 DBAA Cc1ncncc1C(=O)N[C@H]1COC[C@@H]1N1CCN(C)CC1 534673589 GVBJTOGTAMPOKI-KBPBESRZSA-N 305.382 -0.470 0 50 DBAA C[C@]12COC[C@@]1(C)CN(S(=O)(=O)C[C@H]1CNCCO1)C2 631950451 IPNLFWBLAIRUMU-UPJWGTAASA-N 304.412 -0.337 0 50 DBAA CN1CC(=O)N2CCN(C(=O)Cc3ccsc3)C[C@H]2C1=O 670466121 QPRAHLDKVLWJKQ-NSHDSACASA-N 307.375 -0.198 0 50 DBAA O=S(=O)(N[C@H]1CNC[C@@H]1O)c1ccc2c(c1)OCCO2 699962535 LVPGPOXTSGESMT-UWVGGRQHSA-N 300.336 -0.931 0 50 DBAA O=C(c1cn([C@@H]2COC[C@H]2O)nn1)N1CCOC(F)(F)C1 888100394 HJWANNRYGDRIMY-RKDXNWHRSA-N 304.253 -0.725 0 50 DBAA CCn1cc(C(=O)N[C@H]2CCN(CC(=O)N(C)C)C[C@@H]2O)cn1 1090144771 LMRZLDKBUUEJDA-STQMWFEESA-N 323.397 -0.844 0 50 DBAA CN1CCN(c2cc(N[C@H]3CCC(=O)NC3=O)ncn2)CC1 1167560763 RXEXEJCLWOCEOB-JTQLQIEISA-N 304.354 -0.555 0 50 DBAA Cc1[nH]ccc1C(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529098422 FSMJDJNHXLBKSZ-CMPLNLGQSA-N 315.395 -0.353 0 50 DBAA CN1CCN(C(=O)NC2CC(CS(C)(=O)=O)C2)[C@@H]2C[C@H]21 2325828803 RKOAOYJDYJBTAO-KIDURHIOSA-N 301.412 -0.093 0 50 DBAA COCCN1CCC[C@](O)(CNCc2snnc2C)C1=O 67676875 AFGATEJDTPQHDK-ZDUSSCGKSA-N 314.411 -0.064 0 50 DBAA CO[C@H]1CCC[C@@H](C(=O)N[C@H]2C[C@H]3C(=O)NCC(=O)N3C2)C1 67771546 IEKPGZRWCSEJHO-RHYQMDGZSA-N 309.366 -0.593 0 50 DBAA CCN(CC)CCN1CCN(C(=O)c2cc[nH]n2)C[C@@H](O)C1 97402393 HPOARUDNPJPBMK-ZDUSSCGKSA-N 309.414 -0.130 0 50 DBAA CS(=O)(=O)N1CCN(CCC(=O)Nc2cccnc2)CC1 244633296 GAPLLXIXPSKBER-UHFFFAOYSA-N 312.395 -0.013 0 50 DBAA O=S(=O)(N1CCOCC1)N1CCN(C2CCOCC2)CC1 328980483 DJBLMQCCCJKZAZ-UHFFFAOYSA-N 319.427 -0.640 0 50 DBAA CC(=O)N[C@H]1Cc2ccccc2N(Cc2nc(=N)[nH]c(=N)[nH]2)C1 366692895 WIXHTJTVNMHCMF-NSHDSACASA-N 313.365 -0.236 0 50 DBAA O=C1CN(c2ccc(C(=O)N[C@@H]3CCNC[C@H]3O)cc2)C(=O)N1 426550650 PVMSKTRHMQUPQX-VXGBXAGGSA-N 318.333 -0.805 0 50 DBAA CN(C)c1ccnc(C(=O)N2CCC[C@](O)(CC(N)=O)C2)c1 643999589 IMAFJWHRHWMLDT-HNNXBMFYSA-N 306.366 -0.010 0 50 DBAA CC(C)Nc1cc(N2C[C@H](O)[C@@H](N3CCOCC3)C2)nc(N)n1 1506404278 BVPNPUREGLBFEU-RYUDHWBXSA-N 322.413 -0.239 0 50 DBAA COCCCNS(=O)(=O)c1ccc(=NCCOC)[nH]c1 1875298439 AILULWVYBIVGRV-UHFFFAOYSA-N 303.384 -0.123 0 50 DBAA O=C(O)c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[nH]c1=O)C2=O 286243 VZFDZQXKXZXSRU-UHFFFAOYSA-N 301.214 -0.438 0 50 DBAA C[C@H](O)CN1CCN(CCN(C[C@H](C)O)C[C@@H](C)O)CC1 19894058 CVGZYBYVLMNLGK-SOUVJXGZSA-N 303.447 -0.952 0 50 DBAA O=C(CN1CCCCCCC1)N[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1 65417183 XGEKJOJILMXEPJ-OLZOCXBDSA-N 322.409 -0.532 0 50 DBAA CN(C(=O)Cc1noc2ccccc12)[C@@H]1CS(=O)(=O)C[C@H]1O 67804968 SURNUXNQVAUNIL-VXGBXAGGSA-N 324.358 -0.013 0 50 DBAA Cc1cc(=O)n(CC(=O)N2CCC[C@@](O)(CN(C)C)C2)nc1C 72145671 FKEZDHPXMSFMGS-MRXNPFEDSA-N 322.409 -0.225 0 50 DBAA O=C(O)C[C@H]1CN(C(=O)Cn2cccn2)C[C@H]1c1c[nH]nn1 299802408 LQBZCDUBFTWGOK-VHSXEESVSA-N 304.310 -0.282 0 50 DBAA CC(=O)N1CCCC[C@H]1C(=O)N1CCN(Cc2nnc[nH]2)CC1 299802772 PITHDCIDEOIWAX-ZDUSSCGKSA-N 320.397 -0.150 0 50 DBAA O=C(N[C@H]1CCN(Cc2ccccn2)C[C@@H]1O)c1cnc(O)[nH]1 1565511139 YWBFBODYEJYUPJ-AAEUAGOBSA-N 317.349 -0.125 0 50 DBAA CN1CC(N2C[C@@H](C(=O)N3CCc4nc[nH]c4C3)CC2=O)C1 1775957904 RXGOIDVGZQNPNR-JTQLQIEISA-N 303.366 -0.543 0 50 DBAA Cn1c(C(=O)N[C@H]2CCCCCC[C@@H]2O)cc(=O)n(C)c1=O 1857684907 JVCFJYUWZJWAHE-JQWIXIFHSA-N 309.366 -0.103 0 50 DBAA COC(=O)c1cc2n(n1)CCN(C(=O)[C@H]1CC[C@@H](O)[C@H](N)C1)C2 1857712528 QDSJAHGYIWYMRS-UFGOTCBOSA-N 322.365 -0.500 0 50 DBAA Cn1[nH]c(C(=O)N2CCC[C@@]23CCCN(C2CC2)C3=O)nc1=O 2356142045 AYHADINEVCOAJH-OAHLLOKOSA-N 319.365 -0.132 0 50 DBAA Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 202230 GUEUHGYZILMGBU-UHFFFAOYSA-N 311.363 -0.102 0 50 DBAA CC(C)Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C 334577 NWCJESKEWJPJNG-UHFFFAOYSA-N 306.370 -0.511 0 50 DBAA O=C1c2ccccc2[C@]2(O)Nc3nc4nonc4nc3N[C@]12O 4996195 WITDNUSDJYHSKF-OLZOCXBDSA-N 312.245 -0.420 0 50 DBAA Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](O)[C@@H]2O)cc1 6214569 UYFKYDCFEAQDKP-SYLRKERUSA-N 315.347 -0.881 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)C(=O)Nc1ccc(C)cc1 67851042 FDTAQSRMXLZEBW-JQWIXIFHSA-N 304.350 -0.392 0 50 DBAA O[C@@H]1CN(c2ncnc3[nH]cnc23)CC[C@H]1N1CCOCC1 71767533 ZUEFOMLMSPQVNX-GHMZBOCLSA-N 304.354 -0.375 0 50 DBAA O[C@]1(CNCc2nc(-c3ccncc3)n[nH]2)CNCCOC1 77379464 XBDQZUFTRLAZLE-AWEZNQCLSA-N 304.354 -0.693 0 50 DBAA CC(C)[C@@H]1CN(C)CCN1C(=O)NCC(=O)N1CCOCC1 181849204 FQNZRYGVOFZCPB-ZDUSSCGKSA-N 312.414 -0.173 0 50 DBAA Cc1cc(CC(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)ccc1F 299760539 WAVBLDZOVOTFNE-CYBMUJFWSA-N 319.336 -0.154 0 50 DBAA C[C@H]1[C@@H](C)N(C)C(=O)[C@@H](C)N1C(=O)CN(C)S(C)(=O)=O 585125076 FUVQZLHBGOJBTP-KXUCPTDWSA-N 305.400 -0.656 0 50 DBAA COc1ccc(S(=O)(=O)N2CCO[C@H](C)[C@H]2C(=O)O)cn1 650418687 QQVHZQQWZGINRY-KCJUWKMLSA-N 316.335 -0.047 0 50 DBAA CN(C)c1ncc(CN2CCc3c(c(C(N)=O)nn3C)C2)cn1 670450239 GJUJJCLBQCDXSR-UHFFFAOYSA-N 315.381 -0.067 0 50 DBAA C[C@H]1C(=O)N(C)CN1c1ncnc(N2CN(C)C(=O)[C@H]2C)c1F 1615614788 RLHBWUVHOOPOQH-DTORHVGOSA-N 322.344 -0.136 0 50 DBAA CN(C)C(=O)NCCNS(=O)(=O)C[C@@H]1CC(C)(C)CO1 1616040989 IODZVMFQKIWCSW-JTQLQIEISA-N 307.416 -0.008 0 50 DBAA Cc1nnnn1CCC(=O)N1CCN(C)C2(CCOCC2)C1 1775984107 ZDHJAMZLHSXPFV-UHFFFAOYSA-N 308.386 -0.305 0 50 DBAA Cn1[nH]c(C(=O)N2C[C@H](O)[C@H](Cc3ccncc3)C2)nc1=O 2100482674 QIARXKUXUUFSCA-MNOVXSKESA-N 303.322 -0.821 0 50 DBAA Cc1nc2c(c(N3C[C@H](O)[C@@H](N4CCN(C)CC4)C3)n1)CNC2 72144549 GYGAIKMWGCEADU-GJZGRUSLSA-N 318.425 -0.815 0 50 DBAA OC[C@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@H]1O 227055716 OJYGBLRPYBAHRT-ASIBIWDJSA-N 309.529 -0.463 0 50 DBAA biogenic,in-vitro COCC(=O)N1CCN(C)C[C@H]1C(=O)NCc1cc(C)on1 230485740 MTEAXVNZZUGPLH-LBPRGKRZSA-N 310.354 -0.612 0 50 DBAA CN(C)C(=O)[C@H]1CSCN1C(=O)c1cnc(O)n(C)c1=O 267614054 PLKRCCBKBZTWND-MRVPVSSYSA-N 312.351 -0.911 0 50 DBAA O=C(Cn1ccccc1=O)N1CCN(Cc2nc[nH]n2)CC1 652904348 JBGFUMVUXMXYKB-UHFFFAOYSA-N 302.338 -0.689 0 50 DBAA CN1CCN(C(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2)CC1=O 1529179831 FFTAKVFOKWFUSW-CABCVRRESA-N 317.345 -0.457 0 50 DBAA COc1nc2c(cc1C(=O)N[C@@H]1CO[C@@H]3[C@H](O)CO[C@H]13)CCC2 1857692569 KVMFIUQOJFWTPL-AAVRWANBSA-N 320.345 -0.164 0 50 DBAA O=C(Cn1cnc2ccccc2c1=O)N1C[C@H](O)C[C@@H](O)C1 2356140570 MNNAXFXCXVWGSC-GHMZBOCLSA-N 303.318 -0.649 0 50 DBAA Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN(C)C 4314088 RNJMMKFZTPTBSI-UHFFFAOYSA-N 318.381 -0.053 0 50 DBAA O=C(O)COCCOCCOCCOCCOCC(=O)O 33981097 WIVPWKOWHCVJKT-UHFFFAOYSA-N 310.299 -0.761 0 50 DBAA COc1cccnc1C(=O)N1C[C@H](O)[C@@H](N2CCN(C)CC2)C1 71746649 PMBSFDJADQWHIP-STQMWFEESA-N 320.393 -0.477 0 50 DBAA CN(C)CCO[C@@H]1COCC[C@H]1NC(=O)Cc1cnc[nH]c1=O 223694823 FFQAKVOVVOKCCT-CHWSQXEVSA-N 324.381 -0.836 0 50 DBAA C[C@@H]1CN(C(=O)CN2C(=O)[C@H]3CSCN3C2=O)C[C@@H](C)O1 253400442 IBMLBFZCTQJMOV-OPRDCNLKSA-N 313.379 -0.041 0 50 DBAA O=S(=O)(CC[C@@H]1CCOC1)N[C@H]1CCc2ncnn2C1 328745515 KXRYYUGCAWWECU-QWRGUYRKSA-N 300.384 -0.061 0 50 DBAA Cc1ccnc(O)c1C(=O)N1CCO[C@H](CN(C)CC(N)=O)C1 583623001 HVXSLSUYRJMDAA-LLVKDONJSA-N 322.365 -0.646 0 50 DBAA CNC(=O)CN1CCC[C@@H](CNC(=O)c2cnn(C)c2C)C1 952986480 YJYYKFSDWLMZIQ-LBPRGKRZSA-N 307.398 -0.084 0 50 DBAA CC1(CNC(=O)c2ccc(C(N)=O)[nH]2)CCN(CCO)CC1 1393180468 SXNVEDNKTVZFLQ-UHFFFAOYSA-N 308.382 -0.062 0 50 DBAA C[C@@H]1COC[C@@](CO)(CNC(=O)c2cccc3nncn23)N1C 1875402212 CEOLOUJOMUYRLZ-ABAIWWIYSA-N 319.365 -0.459 0 50 DBAA COC1([C@H](N)C(=O)N2C[C@@H](N)[C@H](c3nccn3C)C2)CCCC1 2325801381 FSLZSFJDKIMDQT-JHJVBQTASA-N 321.425 -0.040 0 50 DBAA CCOC(=O)/C=C1\SCC(=O)N1CC(=O)N1CCOCC1 12486843 IEVRXJNUTFAVLB-GHXNOFRVSA-N 314.363 -0.175 0 50 DBAA COCC1(C(=O)N2CCN(Cc3ncc[nH]3)C[C@H](O)C2)CC1 97660318 QEVYWMVOYGKGQP-LBPRGKRZSA-N 308.382 -0.159 0 50 DBAA COCC(=O)N1CC[C@@H](NC(=O)c2cccc(C)n2)[C@H](O)C1 299786808 NTUMTUZZTWNOAB-DGCLKSJQSA-N 307.350 -0.272 0 50 DBAA COC(=O)C1(C)CN(C(=O)[C@@H](CCSC)NC(N)=O)C1 425133559 RSERNRLDGUQWES-MRVPVSSYSA-N 303.384 -0.202 0 50 DBAA CC[C@@H](NC(=O)c1ccc(S(=O)(=O)NC)nc1)[C@@H](C)O 456259776 QMSRQIFVIHKKIH-PSASIEDQSA-N 301.368 -0.121 0 50 DBAA COc1cc(NC(=O)C(=O)N2C[C@@H]3C[C@H]2C[S@@]3=O)ccn1 593711909 UDYCNOFWQOXHRP-FRGLDACASA-N 309.347 -0.240 0 50 DBAA CCS(=O)(=O)N1CCN(C(=O)CS(=O)(=O)C2CC2)CC1 834295538 HTYMJTTXZNBIOF-UHFFFAOYSA-N 324.424 -0.943 0 50 DBAA O=C(C[C@@H]1CNC[C@H]1O)N1CCN(CCc2cnccn2)CC1 1875401966 XOQCJKWBXMBTNW-UKRRQHHQSA-N 319.409 -0.866 0 50 DBAA CC(=O)N1CCc2c(nc(N(C)C)nc2N2CC[C@H](N)C2)C1 71764572 YEAWKWWEFQJYNV-NSHDSACASA-N 304.398 -0.015 0 50 DBAA CC[C@@](C)(O)CNC(=O)c1cnc2c(c1)c(=O)nc(O)n2C 266520122 DSWYMSCKZCUGBI-CQSZACIVSA-N 306.322 -0.075 0 50 DBAA COCCn1cnnc1[C@H](C)NC(=O)Cn1nc(C)cc1N 299768006 DYKCWRNKVVYVOZ-JTQLQIEISA-N 307.358 -0.111 0 50 DBAA Cc1cc(N2CCN(C(=O)N[C@H]3CCOC3)CC2)nc(N)n1 426615567 PYIHBTSTVGVCBL-NSHDSACASA-N 306.370 -0.012 0 50 DBAA CC(C)S(=O)(=O)CCNc1ccnc(N2CCOCC2)n1 585083440 IANSTDDDGJWQJW-UHFFFAOYSA-N 314.411 0.548 0 50 DBAA CC[C@@H](CS(=O)(=O)Nc1cccnc1S(N)(=O)=O)OC 585129652 QLNQCBCQPYTNEV-QMMMGPOBSA-N 323.396 -0.104 0 50 DBAA CN1C(=O)CO[C@H](C(=O)N2CCO[C@@H]3C[C@@H]32)[C@H]1c1cccnc1 622876954 WORYTSZTSNLHCV-MXYBEHONSA-N 317.345 -0.020 0 50 DBAA COc1ccnc(C(=O)N2CCS(=O)(=O)C[C@@H]2C(=O)O)c1 647742956 RQJYCNVBAWBART-SNVBAGLBSA-N 314.319 -0.586 0 50 DBAA CN(C(=O)CNC(=O)c1ncccc1O)[C@H]1C[C@@H](C(N)=O)C1 1362771331 RCRBNFRQFHUGAY-DTORHVGOSA-N 306.322 -0.761 0 50 DBAA COCCN1CC[C@@H](CN(C)C(=O)CNC(=O)N(C)C)C1 1506421724 KZIOVHPRQZKCQD-LBPRGKRZSA-N 300.403 -0.316 0 50 DBAA CO[C@H]1COCC[C@@H]1NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1565506890 HDHWYUASGRKNQV-JQWIXIFHSA-N 319.317 -0.250 0 50 DBAA O=C(CN1C[C@@H]2CNC[C@@]2(CO)C1)NCc1ccc(C(=O)O)o1 1772806416 XXCJBDHIDKWDQN-BONVTDFDSA-N 323.349 -0.892 0 50 DBAA Cc1ccn(CCC(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)n1 1857701874 WJPRXVLVJZGBGF-KKUMJFAQSA-N 322.409 -0.078 0 50 DBAA O=C(Cc1cn2ccccc2n1)N1CCNS(=O)(=O)CC1 1875299718 UDQNFJRWAGWRLE-UHFFFAOYSA-N 308.363 -0.362 0 50 DBAA NC(=O)[C@H]1CNC(=O)CN1Cc1cn(-c2ccccc2)nn1 2325851854 LLEZOSFDENDCKO-GFCCVEGCSA-N 300.322 -0.947 0 50 DBAA Cn1ncc2c(=O)n(CCNC(=O)c3coc(CN)n3)cnc21 2325875916 FSVWLPVGUYUOOZ-UHFFFAOYSA-N 317.309 -0.993 0 50 DBAA OC[C@@]1(O)CCCN(c2cc(N3CCC(O)CC3)ncn2)C1 72421329 YKQSEHOLRBLMLS-OAHLLOKOSA-N 308.382 -0.239 0 50 DBAA Cc1cc(C)nc(CCNC(=O)CN2CCC(C(N)=O)CC2)n1 91460692 IACUNBPCOSNGQP-UHFFFAOYSA-N 319.409 -0.051 0 50 DBAA C[C@H](O)CN1CCN(C[C@H](O)COC[C@H]2CCCO2)C[C@@H]1C 247022550 CUDLAHRIXPVFLV-YHUYYLMFSA-N 316.442 -0.070 0 50 DBAA CCN1CCNC(=O)[C@H]1Cc1nc(CC(N)=O)nn1C(C)(C)C 823117658 ZTTTYCQXNLNCRH-SNVBAGLBSA-N 322.413 -0.576 0 50 DBAA CN1CCN(C)[C@H](CNC(=O)/C=C/c2cnc(N(C)C)nc2)C1 952991089 MEHQQJYENVXDDV-VBROQKIQSA-N 318.425 -0.082 0 50 DBAA CC1=C(C(=O)N2CCC3(CC2)N=C(N(C)C)NC3=O)OCCO1 1506421875 NNGZBVLKKDBFER-UHFFFAOYSA-N 322.365 -0.327 0 50 DBAA CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)C1(C)CCN(C)CC1 1565529610 QDMGATRHAQWOMA-QWRGUYRKSA-N 304.412 -0.354 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cccnc2N)C[C@H]1O 1704352443 YJSCREYSHKLISS-NWDGAFQWSA-N 314.411 -0.652 0 50 DBAA O=C(CCc1cnccn1)N1CC[C@@]23OCCN2C(=O)C[C@@H]13 1857734424 JILXXMJJEGHHMZ-DOMZBBRYSA-N 302.334 -0.031 0 50 DBAA Cc1cc(CNC(=O)[C@@H](N)C2CCS(=O)(=O)CC2)n[nH]1 1875336438 DEYHSMWHDIQRIT-NSHDSACASA-N 300.384 -0.514 0 50 DBAA Cn1nnnc1[C@H]1CN(c2nc(N)c3cnn(C)c3n2)CCO1 2356150133 NDKIGDWOOHJCEF-MRVPVSSYSA-N 316.329 -0.953 0 50 DBAA CC1=C(C(=O)NCCc2cc(=O)[nH]c(C)n2)[C@H](C)NC(=O)N1 67784942 GDDNZYSLYRLGKI-ZETCQYMHSA-N 305.338 -0.288 0 50 DBAA NCCn1cc(C(=O)NC[C@@H](O)CN2CCCCCC2)nn1 77302765 LRYLMWXEOXCHJM-GFCCVEGCSA-N 310.402 -0.797 0 50 DBAA Nc1nnc(SCC(=O)N2CC(N3CCOCC3)C2)s1 222728744 BSYYKDVBFDMGDC-UHFFFAOYSA-N 315.424 -0.245 0 50 DBAA C[C@H]1CN(S(=O)(=O)N[C@H](C)CN2CCOCC2)C[C@H](C)O1 229696584 DXIHGDUEWZWCJE-AGIUHOORSA-N 321.443 -0.349 0 50 DBAA N[C@H](CNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C1CC1 261958039 RKHXQMGIKFUIGW-LLVKDONJSA-N 310.379 -0.663 0 50 DBAA CC[C@H](NS(=O)(=O)c1ccc(CC(=O)O)cc1)C(N)=O 379292133 KPUKUSXQXAVWQQ-JTQLQIEISA-N 300.336 -0.144 0 50 DBAA Cc1cc(O)nc(NCCNC(=O)N[C@@H](C)Cn2cncn2)n1 426403527 PKTLAGZZQZXVTQ-JTQLQIEISA-N 320.357 -0.118 0 50 DBAA CS(=O)(=O)N1CCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 534644237 HCWISBQQJFBKEA-OFTGVCEQSA-N 313.423 -0.381 0 50 DBAA CNC(=O)[C@H](C)NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 615139726 QTQVTNLFRFXYBL-IUCAKERBSA-N 303.318 -0.078 0 50 DBAA Cn1c(O)nnc1CCNC(=O)c1cnc2cnn(C)c2c1 2356152630 SKRXEBMSWBRLSY-UHFFFAOYSA-N 301.310 -0.225 0 50 DBAA O=C(Cc1n[nH]c(-c2ccncc2)n1)N1CCNC[C@H](O)C1 97675268 DHRBQEVPLSUENT-NSHDSACASA-N 302.338 -0.798 0 50 DBAA CCc1n[nH]c([C@H]2CN(C[C@@H](O)Cn3cccn3)CCO2)n1 229826101 BPFWJFNAJOZIHG-VXGBXAGGSA-N 306.370 -0.002 0 50 DBAA Cc1nonc1CC(=O)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1 299774808 JJENOESLRYFNMX-ZYHUDNBSSA-N 318.337 -0.216 0 50 DBAA C[C@H](NS(=O)(=O)C[C@H]1CCOC1)C(=O)N1CCOCC1 329235840 NVXDLKIXCLVGFR-QWRGUYRKSA-N 306.384 -0.810 0 50 DBAA CCn1ncc(CNS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1C 534661127 HLBNNJZWWFIOAZ-LLVKDONJSA-N 321.424 -0.182 0 50 DBAA CNC(=O)CN1CCN(C(=O)[C@H]2CCCc3nn[nH]c32)CC1 646668535 ZHFKOXPPPHHIIY-JTQLQIEISA-N 306.370 -0.885 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C1(C(=O)O)CC=CC1 663126980 FCPNAVWSHYTEIU-RKDXNWHRSA-N 303.336 -0.664 0 50 DBAA CO[C@@H]1CCN([C@H]2CCC[C@H]2NCCNS(C)(=O)=O)C1 886075589 PKINOVNJJIBGEL-UPJWGTAASA-N 305.444 -0.233 0 50 DBAA CCS(=O)(=O)N1CCN(C(=O)[C@H](C)Cn2cncn2)CC1 952967997 DLZPGDNKFMEYBH-LLVKDONJSA-N 315.399 -0.592 0 50 DBAA O=C(CCn1cnnc1)N1CCCN(C[C@H]2COCCO2)CC1 1529151517 DUCFJQMPSWNPDN-AWEZNQCLSA-N 323.397 -0.382 0 50 DBAA O=C1CCN(C(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2)CCN1 1529152942 NSWQOPHDCFUTQI-CABCVRRESA-N 317.345 -0.409 0 50 DBAA Cn1cc(OCC(=O)N[C@@H]2C[C@@H](Cn3ccnc3)C[C@H]2O)cn1 1875403066 PEJMGNAPXUWBFL-MRVWCRGKSA-N 319.365 -0.049 0 50 DBAA Cn1nnnc1[C@H]1CN(C(=O)c2n[nH]c3c2CCC3)CCO1 2100482653 OUHUFMYCXIQHHZ-SNVBAGLBSA-N 303.326 -0.364 0 50 DBAA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)C(N)=O 1575981 FGEFRNRUJYXIDD-ONGXEEELSA-N 309.322 -0.736 0 50 DBAA C[C@H](O)[C@H]1NC(=O)[C@H]2CN(CCc3ccccc3)CCN2C1=O 14744244 MAPNKIPHBIRYAN-NWANDNLSSA-N 317.389 -0.379 0 50 DBAA O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 21812927 PQJJHNLUCVBEPZ-LBPRGKRZSA-N 314.363 -0.151 0 50 DBAA O=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN([C@@H]4CN5CCC4CC5)C(=O)[C@H]13)O2 168195909 RLJSXOYOJXBROB-MXOJCPGVSA-N 304.346 -0.053 0 50 DBAA C[C@H](C(=O)Nc1cncnc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 274345320 QRHGVSVEJQDJBT-RPWYLVQBSA-N 316.317 -0.034 0 50 DBAA CCc1cc(N2CCN(C(=O)[C@H]3CNCCO3)CC2)ncn1 299759099 NUVYMKKWVWTQKO-CYBMUJFWSA-N 305.382 -0.324 0 50 DBAA O=S(=O)(CC[C@H]1CCOC1)N[C@H]1CCc2ncnn2C1 328745513 KXRYYUGCAWWECU-MNOVXSKESA-N 300.384 -0.061 0 50 DBAA C[C@@H]1NC(=O)CC[C@@H]1NC(=O)N1CCS(=O)(=O)C[C@@H]1C 408429858 ZXBCAYNROJGFAG-GUBZILKMSA-N 303.384 -0.518 0 50 DBAA COCC(=O)NCc1cc2n(n1)CCN(Cc1cncn1C)C2 426370226 CUZJSRBAFAPPPV-UHFFFAOYSA-N 318.381 -0.105 0 50 DBAA C[C@H]1CN(C(=O)CCN(C)S(C)(=O)=O)C[C@]1(O)C1CC1 1565508762 KTINJQSTKKYVSF-GXFFZTMASA-N 304.412 -0.113 0 50 DBAA COCCN(C)S(=O)(=O)NC(=O)c1cc2n(n1)CCC2 2325807055 WXXIHWXRELPTSC-UHFFFAOYSA-N 302.356 -0.618 0 50 DBAA CCCn1cc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)c(C)n1 65526308 GCKKBHZMLBDHFI-ZDUSSCGKSA-N 305.382 -0.256 0 50 DBAA O[C@H]1COC[C@@H]1N1CCCN(c2ncnc3c2CCNC3)CC1 67654273 ZIPCURORINJDKU-GJZGRUSLSA-N 319.409 -0.606 0 50 DBAA CN1C(=O)C[C@@H](C(=O)O)C12CCN(C(=O)c1ccn[nH]1)CC2 91416900 CSQLMJVIVHETMM-VIFPVBQESA-N 306.322 -0.053 0 50 DBAA NCC[C@@H]1CN(S(=O)(=O)c2cc(C(N)=O)cs2)CCO1 534661212 SMDZVUCGLXKROL-SECBINFHSA-N 319.408 -0.415 0 50 DBAA CC(C)NS(=O)(=O)CCNC(=O)N[C@H]1C(=O)OCC1(C)C 1615572322 WSVZZEHFQCKNFE-VIFPVBQESA-N 321.399 -0.435 0 50 DBAA CCc1nc(CN2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)no1 1615735380 QFJSTKHQEXFDKO-ZJUUUORDSA-N 318.399 -0.684 0 50 DBAA Cn1cccc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 1647075151 IUIAVZQFZMVSRB-GFCCVEGCSA-N 311.407 -0.030 0 50 DBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccc(Cn2cccn2)o1 1857674700 UJSIVMQAZRITSX-HBJVGIJOSA-N 319.317 -0.219 0 50 DBAA FC(F)(F)[C@]1(c2nnn(CCn3cnnn3)n2)CCCN1 1875282138 OOMMSFLMNVLFPX-MRVPVSSYSA-N 303.252 -0.499 0 50 DBAA CN1CCC[C@@]2(CCCN2C(=O)c2cnc(C(N)=O)cn2)C1=O 2356141790 PPAJAVIJGVJGCV-OAHLLOKOSA-N 317.349 -0.198 0 50 DBAA NC(=O)CN1CCC(n2nccc2NC(=O)[C@H]2CCOC2)CC1 67974786 RAFSQZPPJXLPSA-NSHDSACASA-N 321.381 -0.020 0 50 DBAA Cn1cc(CCCNC(=O)CN2C(=O)NC(C)(C)C2=O)cn1 102623696 GKBKPPGJAONYGB-UHFFFAOYSA-N 307.354 -0.201 0 50 DBAA N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCC[C@H](N2CCNCC2=O)C1 249119849 GTOQBWDDRPXQTA-UNPMEBSKSA-N 320.437 -0.217 0 50 DBAA COc1c[nH]c(C(=O)NC[C@H]2CCS(=O)(=O)C2)cc1=O 604419490 FXLOPDWBOATTDE-MRVPVSSYSA-N 300.336 -0.452 0 50 DBAA C[C@@H]1CN(S(=O)(=O)CCn2ccnc2)CCN1CCO 641437064 BALOLIKZGIKAOX-GFCCVEGCSA-N 302.400 -0.789 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1ccncc1 1704300740 YYUVPTXDQZJPAO-RYUDHWBXSA-N 313.379 -0.282 0 50 DBAA O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1ccc(O)cc1 34235450 JTUCKVICLZLKIS-STQMWFEESA-N 300.318 -0.116 0 50 DBAA CO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CCn1cnnn1)CC2 91644044 WRCNDVHKALBNCB-YPMHNXCESA-N 309.370 -0.158 0 50 DBAA CC(C)c1nc(CN2CCN(CCS(N)(=O)=O)CC2)no1 174933860 OUOWNVMPYCZGFW-UHFFFAOYSA-N 317.415 -0.401 0 50 DBAA C[C@H](O)c1cc2n(n1)CCN(C(=O)CN1CCCN(C)CC1)C2 219155145 NBJUTCUTYMSRSW-ZDUSSCGKSA-N 321.425 -0.084 0 50 DBAA O=C(O)c1ccc(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-] 247353635 WSXIBFCYZCEIFR-XWLWVQCSSA-N 314.250 -0.856 0 50 DBAA NS(=O)(=O)NC[C@H]1CCCN(c2ncnc3[nH]ccc23)C1 263941280 FGKRBXWASNWHPB-SECBINFHSA-N 310.383 -0.033 0 50 DBAA CCOCCNC(=O)CN1CCC[C@](O)(Cn2ccnn2)C1 343953658 MHYPGOWDNGVJCO-CQSZACIVSA-N 311.386 -0.742 0 50 DBAA CC(=O)N1CCN(C(=O)CN2CCC[C@@](F)(CO)C2)CC1 376562985 QLHOTQRWGVNJPY-AWEZNQCLSA-N 301.362 -0.527 0 50 DBAA C[C@@H]1NC(=O)CC[C@@H]1NC(=O)N1CCS(=O)(=O)C[C@H]1C 408429861 ZXBCAYNROJGFAG-UTLUCORTSA-N 303.384 -0.518 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCn1nc(C)cc1C 670441133 WULWEYGRBDOOJA-VXGBXAGGSA-N 315.395 -0.182 0 50 DBAA COCCN1CC[C@@H](CNC(=O)CN2CCCN(C)CC2)C1 670449203 CWFFONWDDBSWGP-HNNXBMFYSA-N 312.458 -0.292 0 50 DBAA CN(C)c1nccnc1N1CCN(CCn2cncn2)CC1 1529191920 JJYXECRYAYAOLR-UHFFFAOYSA-N 302.386 -0.044 0 50 DBAA NC(=O)c1noc(CN2CCCN(C(=O)[C@@H]3CCOC3)CC2)n1 1772819409 TYZLXXVYNUVVLG-SNVBAGLBSA-N 323.353 -0.761 0 50 DBAA CCc1cc(=NC(=O)C(=O)NC[C@@]2(CO)CC2(C)C)[nH]n1C 2325776118 ONMXYTBJJPPYBS-OAHLLOKOSA-N 308.382 -0.132 0 50 DBAA CCCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C 3212958 XARYHVKQXCTWDU-UHFFFAOYSA-N 306.370 -0.367 0 50 DBAA CNC(=O)c1ccc(S(=O)(=O)NCCC(=O)N(C)C)cc1 56087878 HBELPQDGNYNJCV-UHFFFAOYSA-N 313.379 -0.197 0 50 DBAA CC[C@@H](C(=O)NCc1nc(N)nc(N(C)C)n1)n1cccn1 91596093 TYGJVTDRIPUGBY-VIFPVBQESA-N 304.358 -0.016 0 50 DBAA Cc1n[nH]nc1C(=O)N1CCN(C2CCOCC2)C[C@H](O)C1 97155715 UJTHYYRRFHIRMO-LBPRGKRZSA-N 309.370 -0.589 0 50 DBAA CN1CCN(c2ncccc2C(N)=O)C[C@@]12CCNC(=O)CC2 107638186 BACDRQMQCYYDJB-MRXNPFEDSA-N 317.393 -0.029 0 50 DBAA CN(C)[C@@H]1CCN(CC(=O)NCCSc2nnnn2C)C1 244633216 FZEYJDCDWNQADI-SNVBAGLBSA-N 313.431 -0.946 0 50 DBAA NS(=O)(=O)[C@H]1CCN(C[C@H](O)COc2ccccc2)C1 336825734 BZPSFCXZAUHYAD-AAEUAGOBSA-N 300.380 -0.211 0 50 DBAA O=C1NC(=O)[C@@]2(CCCN(C(=O)C(F)(F)C3(O)CCC3)C2)N1 366090009 WWPQJEFSPOCKOX-NSHDSACASA-N 317.292 -0.263 0 50 DBAA C[C@@H](CS(C)(=O)=O)N1CCC2(CC1)CN(C)C(=O)CO2 670474349 HUIWAIZOVXCBRU-NSHDSACASA-N 304.412 -0.257 0 50 DBAA C[C@@]1(O)CCOC2(CCN(CCN3CCCC3=O)CC2)[C@H]1O 1704316399 ZOGCRKOXHIRYNS-LSDHHAIUSA-N 312.410 -0.024 0 50 DBAA COc1cc(N2C[C@@H]3OCCC(=O)N(C)[C@H]3C2)nc(OC)n1 1857739316 IGASWDXVEBPVFP-UWVGGRQHSA-N 308.338 -0.070 0 50 DBAA CCn1nnc(=NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)[nH]1 2356148196 LMYVZIKUMAERSX-LLVKDONJSA-N 313.325 -0.476 0 50 DBAA COc1nc(C(=O)N2CCc3nc(C4CC4)nn3CC2)nn1C 2356149461 BGVOAMMGVLEFDL-UHFFFAOYSA-N 317.353 -0.009 0 50 DBAA CCOC(=O)C[C@H]1C(C(=O)OCC)=[N+]([O-])O[C@H]1C(=O)OCC 2274551 AIRYSWPEBMSEHV-GZMMTYOYSA-N 317.294 -0.053 0 50 DBAA CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)CC1 33359589 PSSVBBRVGLATCY-GFCCVEGCSA-N 318.443 -0.721 0 50 DBAA O=C(Cc1cnc[nH]c1=O)N1CCC2(CC1)OCCC[C@H]2O 91907681 WRUGAZAJVSZTIG-GFCCVEGCSA-N 307.350 -0.155 0 50 DBAA Cc1cn(CC(=O)NC[C@H](C)Oc2cccnc2)c(=O)[nH]c1=O 215527124 NXMYUFUWAINFER-NSHDSACASA-N 318.333 -0.176 0 50 DBAA O=C(Cn1ncnn1)N[C@@H]1CCOC[C@H]1OCc1cscn1 222809491 ZORVREINTAMQBE-GHMZBOCLSA-N 324.366 -0.380 0 50 DBAA CN(CC(=O)N[C@@H](Cc1ccncc1)[C@H]1C[C@@H](O)C1)C(N)=O 244874774 XHCXGBOBFFSQII-XQQFMLRXSA-N 306.366 -0.110 0 50 DBAA O=C1CC[C@@H](NC(=O)CCS(=O)(=O)c2ccccc2)C(=O)N1 315932241 RDHJWMBATFSMOS-LLVKDONJSA-N 324.358 -0.228 0 50 DBAA COC[C@]1(C(=O)O)CCCN1CCN1C(=O)NC(C)(C)C1=O 643879275 ODAYKANJLKJZIG-AWEZNQCLSA-N 313.354 -0.118 0 50 DBAA C[C@@H](CNS(=O)(=O)C1CC1)NCC1(O)CCN(C)CC1 821344943 ITUPOXYYGGAZSI-NSHDSACASA-N 305.444 -0.497 0 50 DBAA CC(C)c1noc(CNS(=O)(=O)N2CCN(C)CC2)n1 823791259 ORPYZTKGYNFFAL-UHFFFAOYSA-N 303.388 -0.225 0 50 DBAA CCn1ncc(C(=O)N2C[C@@H](O)[C@H](Oc3cnn(C)c3)C2)n1 862354988 CQMVNLIVXMOUQE-VXGBXAGGSA-N 306.326 -0.704 0 50 DBAA O=C(NCCn1cnc(-c2nc(=O)o[nH]2)n1)C1CC2(CC2)C1 2325821799 BFUNMUDWVWUPKV-UHFFFAOYSA-N 304.310 -0.072 0 50 DBAA O=C1[C@H]2CN(Cc3ccsc3)CCN2C(=O)[C@@H]2C[C@@H](O)CN12 14537026 VWNUGUPRBSHMEA-FRRDWIJNSA-N 321.402 -0.264 0 50 DBAA CCCc1cc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OC)[nH]n1 31649596 MAXMZXSTUQJOBW-LLVKDONJSA-N 308.338 -0.134 0 50 DBAA CN(CC(=O)O)[C@@H]1CN(C(=O)CC[C@H]2CCCCO2)C[C@H]1O 328603641 GULFBEBBMHRLMB-JHJVBQTASA-N 314.382 -0.076 0 50 DBAA CNC(=O)[C@H]1CN(C(=O)N[C@H](CCOC)COC)CCO1 358380615 QQVZAAFWLRBRLT-GHMZBOCLSA-N 303.359 -0.806 0 50 DBAA COC(=O)C(C)(C)CS(=O)(=O)N1CCN2C(=O)NC[C@@H]2C1 408179932 KMRCZTPMKJESCD-SECBINFHSA-N 319.383 -0.775 0 50 DBAA C[C@H](C(=O)NC(=O)NC1CC1)N1CCC[C@@](O)(CC(N)=O)C1 591645220 OCXXNQJFXZVYCJ-YMTOWFKASA-N 312.370 -0.935 0 50 DBAA O=C(O)Cn1cnc(NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)n1 647780812 OMRPSLFWWXLEAW-SNVBAGLBSA-N 321.337 -0.050 0 50 DBAA C[C@H]1[C@H](NC(=O)c2nc3ncc(CCO)cn3n2)CCN1C 1363520933 DLPIIRJBOVOVHL-GXSJLCMTSA-N 304.354 -0.519 0 50 DBAA Nc1nccnc1C(=O)NC[C@@H](O)CNC(=O)[C@@H]1CC12CC2 1433252674 ZXAIMYCDAGDXSA-IUCAKERBSA-N 305.338 -0.934 0 50 DBAA O=C(O)CO[C@H]1COCC[C@@H]1NC(=O)c1cc2ncccn2n1 1565528226 IBJAEPYVAJPIJK-ONGXEEELSA-N 320.305 -0.282 0 50 DBAA O=S(=O)(C[C@@H]1CCC[C@@H](C2CC2)O1)NCCn1ncnn1 1775989218 HKGWQGCZAHUKNC-RYUDHWBXSA-N 315.399 -0.060 0 50 DBAA COc1cc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)ncn1 2100482861 DDPMTCWYWVMVPU-VIFPVBQESA-N 314.367 -0.457 0 50 DBAA OC[C@@]12COC[C@@H]1CN(CCCc1cnc3ncnn3c1)C2 2356156548 HCQPWTIHBXHTBG-ZFWWWQNUSA-N 303.366 -0.002 0 50 DBAA O=S1(=O)C[C@@H](NNC(=S)Nc2ccccc2)[C@@H](O)C1 1216057 RBAKDQSYVJNMMK-ZJUUUORDSA-N 301.393 -0.365 0 50 DBAA Cn1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21 4521680 FDECOIVNOJUVCV-GZBLMMOJSA-N 309.318 -0.643 0 50 DBAA Cc1cnccc1N1CCN(C(=O)CN2C(=O)CNC2=O)CC1 219630448 WNLPJAVIXXQTBU-UHFFFAOYSA-N 317.349 -0.410 0 50 DBAA CN1C(=O)CC[C@H]1C(=O)N1CCC[C@@](O)(Cn2ccnn2)C1 329166255 HQOIAJBVWXBGLF-FZMZJTMJSA-N 307.354 -0.748 0 50 DBAA Cc1[nH]nc(O)c1CC(=O)N1CCc2c(c(C(=O)O)nn2C)C1 426563459 OHAUTTZRYUAJTC-UHFFFAOYSA-N 319.321 -0.017 0 50 DBAA Cc1nc2nc(C)c(NC(=O)C3=NN(C)C(=O)CC3)c(=O)n2[nH]1 1875241992 ZSBSQYHHRZHJOI-UHFFFAOYSA-N 317.309 -0.419 0 50 DBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccc(-n2cnnc2)cc1 1940197312 HFBIBDLNXOPTJS-AAVRWANBSA-N 316.317 -0.476 0 50 DBAA CC(=O)NCC(=O)N1CCC[C@]2(CCc3c[nH]c(=N)nc32)C1 2356135855 WIQAOHBYCUGIGL-HNNXBMFYSA-N 303.366 -0.168 0 50 DBAA Cc1nc(=NC[C@@H]2CN(S(C)(=O)=O)CCO2)[nH]c(C)c1C 2356158733 XMBKRYMMNBXGCI-GFCCVEGCSA-N 314.411 -0.104 0 50 DBAA CCC[C@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 117349 PHUBMVSGNRNVAN-VIFPVBQESA-N 307.354 -0.262 0 50 DBAA biogenic CNc1ncccc1C(=O)N1CCc2c(nc(N)[nH]c2=O)C1 71776240 KFTDQPRJMXHMDG-UHFFFAOYSA-N 300.322 -0.013 0 50 DBAA C[C@H]1CN(C(=O)c2cn(Cc3ccccn3)nn2)C[C@@H](CO)O1 331515897 PPOOENZUXNUEKE-AAEUAGOBSA-N 317.349 -0.057 0 50 DBAA O=C(NCC(=O)N1C[C@H](O)C[C@H]1CO)c1ccc(F)c(F)c1 372234882 AEVBIFPIBGFDBO-VHSXEESVSA-N 314.288 -0.351 0 50 DBAA CN(Cc1ccco1)C(=O)CN1C(=O)N[C@]2(CCOC2)C1=O 677304308 AXBBNTBSOOCUFH-AWEZNQCLSA-N 307.306 -0.051 0 50 DBAA Cc1c[nH]ccc1=NCCNC(=O)N[C@H]1CCS(=O)(=O)C1 828015093 QLDVBQYWGXDWCX-NSHDSACASA-N 312.395 -0.290 0 50 DBAA CCC(CO)(CO)C(=O)N1CCC2(CC1)CN(C)CCN2C 67755943 YHJCZJOLIVYCCP-UHFFFAOYSA-N 313.442 -0.394 0 50 DBAA CC(=O)N1CCN(C(=O)c2cn3cccnc3n2)C[C@@H](O)C1 97529100 IRYGDTAQERICEY-NSHDSACASA-N 303.322 -0.606 0 50 DBAA C[C@@H](CCNC(=O)Cn1ccccc1=O)N1CCN(C)CC1 534660593 RVEXIOQPYAUNGJ-AWEZNQCLSA-N 306.410 -0.010 0 50 DBAA CCn1ncc(CNS(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1C 534661130 HLBNNJZWWFIOAZ-NSHDSACASA-N 321.424 -0.182 0 50 DBAA CCCn1cnnc1[C@H](C)NC(=O)c1cnc2nc[nH]n2c1=O 584887719 WIBGNTLDHPEYMF-QMMMGPOBSA-N 316.325 -0.090 0 50 DBAA CCOC(=O)CCN(C1CC1)S(=O)(=O)c1nnnn1C 1875273760 XSMYSAOKEBEXET-UHFFFAOYSA-N 303.344 -0.684 0 50 DBAA COCCN(C)C[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)C[C@@H]1CO 91915121 ZTWDHZRXRCNKRF-ZIAGYGMSSA-N 323.393 -0.366 0 50 DBAA CNS(=O)(=O)[C@H]1CCN(CC(=O)N(C)Cc2ccco2)C1 155882241 QZCMMRYRCWOELG-LBPRGKRZSA-N 315.395 -0.139 0 50 DBAA COc1nc(NS(=O)(=O)c2cc(C(N)=O)n(C)c2)n[nH]1 158947178 CPCGXDZDTHUYCE-UHFFFAOYSA-N 300.300 -0.949 0 50 DBAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nn[nH]n1 334161068 SCAUPERNGZAGOF-QMMMGPOBSA-N 301.266 -0.721 0 50 DBAA biogenic Cc1ccc(N2CCN(C[C@H](O)CN3CCOCC3)CC2=O)o1 364143802 BLSPUSGVMRSVNL-CQSZACIVSA-N 323.393 -0.070 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N2CCCNC(=O)[C@@H]2C)co1 375515564 SQIZUNSHGZUYSD-QMMMGPOBSA-N 315.351 -0.462 0 50 DBAA COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)[C@H](C)N1CCOCC1 408444842 WLRNCAMJECOPGI-SRVKXCTJSA-N 300.355 -0.768 0 50 DBAA CC(=O)N1CCC[C@@H](Nc2nc3c(c(O)nc(=O)n3C)n2C)C1 534652993 HASSATGBHAFHGS-SECBINFHSA-N 320.353 -0.205 0 50 DBAA O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)C1(N2CCCC2)CCCC1 584900063 KFYPGAWVMNWRDT-VXGBXAGGSA-N 316.423 -0.331 0 50 DBAA COCc1nn(CCN2C(=O)NC3(CCCC3)C2=O)c(=O)o1 675301396 ZPQIKGUBXUQXKC-UHFFFAOYSA-N 310.310 -0.153 0 50 DBAA Cc1ncc(CN2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)cn1 1616083711 ZXULQVDEGYIFOS-OLZOCXBDSA-N 314.411 -0.531 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]2O)n[nH]1 1704299638 OUXWYGGLJFWWQJ-SKDRFNHKSA-N 303.322 -0.523 0 50 DBAA O=C(O)[C@@H]1COCCN(C(=O)Cn2nc3ccccc3n2)C1 1772814210 OCMHWGQZSCZCTL-JTQLQIEISA-N 304.306 -0.009 0 50 DBAA CO[C@@H]1CCC[C@H](C(=O)N[C@H]2C[C@H]3C(=O)NCC(=O)N3C2)C1 67771538 IEKPGZRWCSEJHO-YFKTTZPYSA-N 309.366 -0.593 0 50 DBAA NC(=O)c1cccnc1N1CCN(C(=O)[C@@H]2CCCCN2)CC1 164931937 LKCKYTWNNDYRET-ZDUSSCGKSA-N 317.393 -0.029 0 50 DBAA Cc1cc(C[C@@H](C)NC(=O)Cn2cc(C)c(=O)[nH]c2=O)n[nH]1 221221353 RINWFNRRNYCYAM-SECBINFHSA-N 305.338 -0.376 0 50 DBAA CCCN(C(=O)c1cccn(C)c1=O)[C@@H]1CC(=O)N(C)C1=O 283713871 ZSJGZKZDVGPWOD-LLVKDONJSA-N 305.334 -0.005 0 50 DBAA CN1CC[C@H]2OCCN(S(=O)(=O)Cc3ccon3)[C@H]2C1 285004996 LQSOSGMZKORTPC-NWDGAFQWSA-N 301.368 -0.091 0 50 DBAA CN1CC(=O)N(CC(=O)N2CCN(C3CCOCC3)CC2)C1=O 363651698 NQSHQJNXJDDSTI-UHFFFAOYSA-N 324.381 -0.796 0 50 DBAA CNS(=O)(=O)[C@@H]1CCCN(C(=O)Cc2cc(C)[nH]n2)C1 364025244 ZQHYNLVXIDVCCD-LLVKDONJSA-N 300.384 -0.199 0 50 DBAA CO[C@H]1CCCCN(CC(=O)NCCn2cnnc2C)C1=O 886075365 KKUMIYDFPZDLID-LBPRGKRZSA-N 309.370 -0.270 0 50 DBAA CN(C)S(=O)(=O)CCNC(=O)CCN1CCCCCC1=O 952976423 FQQNXJGIECYHOF-UHFFFAOYSA-N 319.427 -0.213 0 50 DBAA O=C(CN1CCNCC1=O)N1CCC(C2CCNCC2)CC1 1161206496 ZMGJNXFFRQFFFK-UHFFFAOYSA-N 308.426 -0.344 0 50 DBAA NC1CCN(CCNC(=O)c2cc([C@@H]3CCNC3)[nH]n2)CC1 1775625824 ADJJJYFWEWWNQR-LLVKDONJSA-N 306.414 -0.361 0 50 DBAA CN1CCc2ccc(C(=O)Nc3cc(=O)n(C)c(=O)n3C)nc21 1940193654 ZOGJLDOFNPBLCO-UHFFFAOYSA-N 315.333 -0.276 0 50 DBAA CCN1CCN(C(=O)N2CCOCC2)[C@H]2CS(=O)(=O)C[C@H]21 77321236 CGJHKFASNIVDDQ-NEPJUHHUSA-N 317.411 -0.758 0 50 DBAA O=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1CCOC[C@H](O)C1 77421953 MMKLURONUYROCW-GFCCVEGCSA-N 303.318 -0.001 0 50 DBAA O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCC[C@H]1CO 135343222 QQLZHSZDNBESAO-JTQLQIEISA-N 303.318 -0.327 0 50 DBAA O=C(CN1C(=O)CNC1=O)N[C@H]1CCCN(c2cnccn2)C1 216420205 PCYFBYOXKVFVFQ-JTQLQIEISA-N 318.337 -0.887 0 50 DBAA CN1CCCN(CC(=O)N2CCN(C[C@H]3CCCO3)CC2)CC1 244734697 NKFQSUICVGKKDY-MRXNPFEDSA-N 324.469 -0.053 0 50 DBAA COc1cc(-c2nn[nH]n2)ccc1OCC(=O)N[C@H](C)C(=O)O 252478095 ADDFJFAPDYADPJ-SSDOTTSWSA-N 321.293 -0.157 0 50 DBAA Cn1nnc(-c2cccc(NC(=O)NC[C@@]3(O)CCNC3)c2)n1 299776490 LIXIMUVRBMVARB-CQSZACIVSA-N 317.353 -0.277 0 50 DBAA CCC(=O)N1CCC[C@H]1C(=O)NCCSc1nnnn1C 299801258 YCTLUFHPGNGNSG-VIFPVBQESA-N 312.399 -0.181 0 50 DBAA CN(C)S(=O)(=O)N1CCC[C@@H](c2ccn(CCO)n2)C1 426369454 XBQCAUJIFODZDX-LLVKDONJSA-N 302.400 -0.139 0 50 DBAA CS(=O)(=O)N1CC(C(=O)N2CCC[C@H](C3OCCO3)C2)C1 585135709 XQEGMPHRZXKZGY-JTQLQIEISA-N 318.395 -0.511 0 50 DBAA O=C(CN1CCN(C2CC2)C1=O)N[C@@H]1C[C@@H](O)C12CCOCC2 886992469 QJTJPNVNKZRABS-CHWSQXEVSA-N 323.393 -0.067 0 50 DBAA O=C(O)C[C@@H]1CN(S(=O)(=O)C2CC2)C[C@@H]1c1cnn[nH]1 1076061907 PNXRSUCJJGBMRL-APPZFPTMSA-N 300.340 -0.213 0 50 DBAA Cc1nnc(CN2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)s1 1615953759 SPIFQTJIVZDMIX-ZJUUUORDSA-N 320.440 -0.469 0 50 DBAA O=C(O)CN(CC1CC1)C1CC(NC(=O)Cn2ccnn2)C1 1775959451 YCLWETVIWMCFHO-UHFFFAOYSA-N 307.354 -0.278 0 50 DBAA O=C(Cn1nc2ccccc2n1)N[C@H]1CCO[C@H](CO)[C@H]1O 1857708197 KOJOHPOBHYJPLR-SCRDCRAPSA-N 306.322 -0.942 0 50 DBAA CN1CCO[C@H](c2nc(CC(N)=O)nn2-c2ccccn2)C1 1857736908 QEYPBBKNSYMHEU-JTQLQIEISA-N 302.338 -0.307 0 50 DBAA COc1ccc(C(=O)NC2=NC(=O)C[C@H]3C(=O)NCCN23)cc1 1430615 UJRRIPAHUDSARR-NSHDSACASA-N 316.317 -0.488 0 50 DBAA C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CCN1 237644882 ODSVNEQEEVVPAG-JTQLQIEISA-N 309.391 -0.045 0 50 DBAA C[C@H](CS(C)(=O)=O)NS(=O)(=O)c1ccc(C(=O)O)nc1 572479758 IOJAEAFEGBUFGQ-SSDOTTSWSA-N 322.364 -0.509 0 50 DBAA CN1CCO[C@@H](CNC(=O)Cn2cccn2)[C@@H]1c1cncn1C 952852785 LSTDGVXBWBEKNT-ZFWWWQNUSA-N 318.381 -0.195 0 50 DBAA COc1cc(NC(=O)NCC(=O)N2CCN(C)CC2)ccn1 952964555 UBZSMRSTBLVILJ-UHFFFAOYSA-N 307.354 -0.014 0 50 DBAA COc1nc(C)cc(N(C)Cc2nnc3n2CCNC3=O)n1 1772120448 TYOLNJJJWQDIIK-UHFFFAOYSA-N 303.326 -0.235 0 50 DBAA Cc1ccc(F)c(CN2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)c1 14750665 ZPEFCMRWADDDDA-ZIAGYGMSSA-N 321.352 -0.362 0 50 DBAA O=C(O)CN1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1 67818647 XRHDRGRFCFAFQN-NWDGAFQWSA-N 313.354 -0.702 0 50 DBAA O=C(Cc1cc(=O)[nH][nH]c1=O)N1CCC2(CC1)OCCC[C@@H]2O 92028221 BQEDQOZAXAMRAW-NSHDSACASA-N 323.349 -0.862 0 50 DBAA CN(C)c1cc(N2CCN(CCC(=O)O)C[C@H](O)C2)ncn1 97522697 XBVIMAGNDUEVHL-NSHDSACASA-N 309.370 -0.500 0 50 DBAA Cn1c(=O)[nH]cc(CC(=O)NCCc2nc(C3CC3)no2)c1=O 216095478 LBBIPPVVPLYBOK-UHFFFAOYSA-N 319.321 -0.765 0 50 DBAA CC(C)c1noc([C@H](C)NC(=O)Cc2c[nH]c(=O)n(C)c2=O)n1 218906652 YGQIQTSCXMPABE-QMMMGPOBSA-N 321.337 0.000 0 50 DBAA C[C@H]1CCNC(=O)[C@H]1NC(=O)COc1ccc(C(N)=O)cc1 282312933 ZUPVXKLGXIYDDL-ZANVPECISA-N 305.334 -0.195 0 50 DBAA CN(C)S(=O)(=O)CC(=O)N1CCC[C@H](c2nc(O)n[nH]2)C1 408073915 YDUAVBNVUKVKIA-QMMMGPOBSA-N 317.371 -0.892 0 50 DBAA CN1C[C@H](CNC(=O)c2c3c(nn2C)CCCC3)OCC1=O 670454653 LMXMBYMKOWTHLY-JTQLQIEISA-N 306.366 -0.114 0 50 DBAA CN(C)C[C@H](O)CN1CCN(c2nccnc2C(=O)O)CC1 1506421436 GJXOZLIIPBEXLO-NSHDSACASA-N 309.370 -0.781 0 50 DBAA CNC(=O)c1ccc(N2CC[C@@H](O)[C@@]3(CCCNC3=O)C2)nn1 1857695138 VOTIMRUDKJQIII-IAQYHMDHSA-N 319.365 -0.696 0 50 DBAA Cn1c(CCC(=O)NC[C@@]2(O)CCNC2)nc2cccnc21 72174639 UDLHHDFIQUEOLE-OAHLLOKOSA-N 303.366 -0.259 0 50 DBAA COCC(=O)N1CCCN(c2ncnc3c2CCNCC3)CC1 72430741 GQDPVKRNKCYIIP-UHFFFAOYSA-N 319.409 -0.150 0 50 DBAA O=C(CN1CCCC1)N1CCN(CCc2cn[nH]c2)C[C@@H](O)C1 97547544 DJFNQXBFBLCEQH-OAHLLOKOSA-N 321.425 -0.447 0 50 DBAA CN1CCC[C@@H](C(=O)N2CCN(c3cc(=O)[nH]c(N)n3)CC2)C1 219738205 VXTXMDKUMSKEEK-LLVKDONJSA-N 320.397 -0.658 0 50 DBAA C[C@@H]1CN(C(=O)c2cn(Cc3ccccn3)nn2)C[C@@H](CO)O1 331517678 PPOOENZUXNUEKE-YPMHNXCESA-N 317.349 -0.057 0 50 DBAA C[C@H](CCNC(=O)Cn1ccccc1=O)N1CCN(C)CC1 534660594 RVEXIOQPYAUNGJ-CQSZACIVSA-N 306.410 -0.010 0 50 DBAA CCOC(=O)c1n[nH]c([C@H](C)NS(=O)(=O)NC(C)C)n1 585115204 QQWOOJLVGFMXBE-ZETCQYMHSA-N 305.360 -0.125 0 50 DBAA CCn1ncc(S(=O)(=O)NCC2(O)CCN(C)CC2)c1C 823608284 KQYVYESRAIDOTJ-UHFFFAOYSA-N 316.427 -0.054 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)C3(OC)CCC3)C2)C1 888098819 VXRRFYLQQUEPDO-JTQLQIEISA-N 309.366 -0.639 0 50 DBAA C[C@@H](NC(=O)Cn1cnnn1)C(=O)N1CC(C(F)(F)F)C1 933763772 HUDJYNQLOGVTGV-ZCFIWIBFSA-N 306.248 -0.802 0 50 DBAA O=C1CC[C@H](NC(=O)c2cn(CC(F)(F)F)cn2)C(=O)N1 1199396278 QQMIJFPQDSWUJI-LURJTMIESA-N 304.228 -0.020 0 50 DBAA C=CC(=O)N1CCC[C@H]1CNC(=O)c1cnn2c1C(=O)NCC2 1875388038 KODOSQIKHZUHIB-JTQLQIEISA-N 317.349 -0.467 0 50 DBAA CN1CCN(CCS(C)(=O)=O)C[C@@]12CCNC(=O)CC2 107684391 NEBOPHQKKQXASO-CYBMUJFWSA-N 303.428 -0.683 0 50 DBAA CN1C(=O)CN(CC(=O)N2CCNC(=O)C2)[C@H]1c1ccccc1 225572214 XDKMEEBPFGNVOG-INIZCTEOSA-N 316.361 -0.582 0 50 DBAA COCc1noc(-c2cncnc2N2CCN(CCO)CC2)n1 263619563 ZHFJWQIRPOWVRO-UHFFFAOYSA-N 320.353 -0.213 0 50 DBAA CCc1ccccc1S(=O)(=O)N1CC(S(N)(=O)=O)C1 585114522 HEGUOEUJQMQCEP-UHFFFAOYSA-N 304.393 -0.090 0 50 DBAA C[C@H]1CN(C(=O)Cn2ccc(O)nc2=O)C[C@]1(O)C1CCC1 1565529340 VSTZXUDQULTBCX-ZUZCIYMTSA-N 307.350 -0.042 0 50 DBAA CN(C)C(=O)NCC(=O)N1CCC2(CC1)CN(C)C(=O)CO2 1857705529 LHFDVMVKHPATHL-UHFFFAOYSA-N 312.370 -0.893 0 50 DBAA N[C@H]1C[C@H](C(=O)NCc2cccnc2-n2cncn2)C[C@@H]1O 1857723973 FVPZFDBORCNHLT-SRVKXCTJSA-N 302.338 -0.623 0 50 DBAA Cn1nc(CNC(=O)[C@H]2CCO[C@H]2CN)c2ccccc2c1=O 1875287636 SNZSKGHDWKKNQC-JSGCOSHPSA-N 316.361 -0.087 0 50 DBAA COc1ccc(CO[C@H]2[C@H](O)[C@H](OC)O[C@@H]2[C@@H](O)CO)cc1 71786818 FKAZJGICWPMDLK-SBJFKYEJSA-N 314.334 -0.334 0 50 DBAA O=C(CCCn1cnnn1)N1CCC2(CC1)OCCC[C@H]2O 91858229 LZNLTVIJGXUKQE-GFCCVEGCSA-N 309.370 -0.014 0 50 DBAA CN1CC[C@H](NC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O 172403050 KSLHNFXWQGXXOA-NSHDSACASA-N 320.349 -0.022 0 50 DBAA CN1C[C@H](NC(=O)CCn2c(=O)[nH]c3ccccc32)C[C@H]1CO 244716221 LKUZOOLFLCDSJG-NEPJUHHUSA-N 318.377 -0.099 0 50 DBAA NC(=O)[C@H](O)C1CCN(C[C@H](O)COc2ccccc2)CC1 299751128 PQITYJUIDUHRHM-DZGCQCFKSA-N 308.378 -0.016 0 50 DBAA CN(Cc1cnccn1)C(=O)CN(C)[C@H]1CCS(=O)(=O)C1 299758698 OJFIWUPMZYELRK-LBPRGKRZSA-N 312.395 -0.446 0 50 DBAA O=C(CCC(=O)N1CCC[C@@H](OCCO)C1)N1CCOCC1 331252631 UQFXHYSDPKIPDT-CYBMUJFWSA-N 314.382 -0.375 0 50 DBAA C[C@H](O)CN1CCN(C(=O)N[C@@H](C)Cn2cncn2)C[C@H]1C 334009433 DPSMQXKRYUTAFJ-XQQFMLRXSA-N 310.402 -0.237 0 50 DBAA Cn1cnn(CC(=O)N2CCNC[C@@H]2c2ccncc2)c1=O 570794262 GNWOMAYVUJTAQZ-GFCCVEGCSA-N 302.338 -0.850 0 50 DBAA O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NCc1nc(=O)o[nH]1 1335621031 NODRMPRNOIWOAK-YUMQZZPRSA-N 308.294 -0.846 0 50 DBAA COC(=O)N1CCCC[C@@H]1C(=O)N1C[C@@H]2[C@@H](C1)C2(CO)CO 1772704571 UUIZQCCYZPKSRV-IJLUTSLNSA-N 312.366 -0.334 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCc2[nH]nc(C3CC3)c2CC1 1857701204 GUVMUQHUOYYBHV-UHFFFAOYSA-N 317.349 -0.234 0 50 DBAA CNC[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1ncccc1O 1875266275 UGYGLVSBAFGHNF-UWVGGRQHSA-N 310.329 -0.325 0 50 DBAA COC(=O)/C=C/CNC(=O)c1cc(S(N)(=O)=O)c(C)o1 1875273380 UEPOFHDWTUZTPQ-ONEGZZNKSA-N 302.308 -0.306 0 50 DBAA CS(=O)(=O)N1CCCN(Cc2c[nH]nc2C(=O)O)CC1 223701954 BUWLEACXIWLOCG-UHFFFAOYSA-N 302.356 -0.425 0 50 DBAA C[C@]1(C(=O)O)CCN(C(=O)Cn2nc3ccccn3c2=O)C1 237645545 IOZFAWCWJKQVEM-AWEZNQCLSA-N 304.306 -0.181 0 50 DBAA CN1CC[C@@H]2OCCN(C(=O)c3cnc4[nH]c(=O)[nH]c4c3)[C@H]2C1 289976228 UUEORJFKTYBFMA-RYUDHWBXSA-N 317.349 -0.204 0 50 DBAA CCc1noc(COC2CN(C(=O)[C@H]3CN(C)CCO3)C2)n1 644219592 PXESILFJNPSHGV-LLVKDONJSA-N 310.354 -0.310 0 50 DBAA Cn1nnc(-c2ccc(C(=O)NCCc3ncnn3C)cc2)n1 670472037 FFLNNHBTTNTPPQ-UHFFFAOYSA-N 312.337 -0.022 0 50 DBAA CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)c2ccccn2)CCO1 681941395 MTUMROLNTLCGHB-LBPRGKRZSA-N 321.333 -0.144 0 50 DBAA COc1cc(OC)nc(N2C[C@H]3COC[C@@H](C2)C(=O)N3C)n1 1704304934 PBBGSOPTMZJPGG-ZJUUUORDSA-N 308.338 -0.213 0 50 DBAA N[C@H]1CC[C@@H](n2cc(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)nn2)CC1 1857673187 KXLFODWCLXOITR-NNYUYHANSA-N 318.381 -0.319 0 50 DBAA Cc1ccc(S(=O)(=O)NN2CCS(=O)(=O)CC2)cc1 405386 PAXPGLYHXLXFFT-UHFFFAOYSA-N 304.393 -0.081 0 50 DBAA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 2169837 IHNHAHWGVLXCCI-FDYHWXHSSA-N 318.278 -0.299 0 50 DBAA biogenic,in-vitro C[C@](O)(CCO[P@](=O)(O)OP(=O)(O)O)CC(=O)O 12495398 SIGQQUBJQXSAMW-LURJTMIESA-N 308.116 -0.172 0 50 DBAA endogenous,in-man O=C1NCC(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)C[C@H]12 67973772 SMKLJVAMHVHQML-CYBMUJFWSA-N 312.329 -0.049 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)NCc2cnn3cccnc23)C1 91585967 PFQAILFUAGITPU-LLVKDONJSA-N 316.365 -0.457 0 50 DBAA CC[C@H](C(=O)NCc1nc(N)nc(N(C)C)n1)n1cccn1 91596094 TYGJVTDRIPUGBY-SECBINFHSA-N 304.358 -0.016 0 50 DBAA O=C(CO)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cnc[nH]2)C1 215572555 BWBNGIBRLUOQQO-YPMHNXCESA-N 306.366 -0.216 0 50 DBAA Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@H](F)C[C@H]1C(N)=O 285249311 ZAEBMTOCVOXTDV-BDAKNGLRSA-N 304.347 -0.377 0 50 DBAA CO[C@H]1C[C@H](C(=O)NCc2ccccn2)N(S(C)(=O)=O)C1 366048876 KGBFUJIWFPMPJA-NWDGAFQWSA-N 313.379 -0.253 0 50 DBAA CCN1C(=O)[C@H]2CN(c3cncc(OCCO)n3)CCN2C1=O 368711338 DESGEXVQKSRUCX-SNVBAGLBSA-N 321.337 -0.680 0 50 DBAA Cc1n[nH]cc1C(=O)N[C@@H]1CCN(CCN2CCOCC2)C1 377737516 DRVMLYAGMUSOPP-CYBMUJFWSA-N 307.398 -0.146 0 50 DBAA Cc1[nH]nc(C(=O)N2CCN(CC(=O)O)C(=O)C2)c1Cl 426596624 PXIYXDNWVPGDQB-UHFFFAOYSA-N 300.702 -0.259 0 50 DBAA Cn1cc(N2C[C@H](C(=O)N3CCNC(=O)CC3)CCC2=O)cn1 931848537 FUHULTIVDRMRSQ-LLVKDONJSA-N 319.365 -0.488 0 50 DBAA CCO[C@@H](C)C(=O)N1CCN(CC(=O)NCCCOC)CC1 1112635067 CQOAMHQHQRXOMT-ZDUSSCGKSA-N 315.414 -0.292 0 50 DBAA O=S(=O)(N[C@@H]1CNCC[C@@H]1O)c1ccc2c(c1)OCCO2 1565531421 NHCXXLPKWULWSY-MNOVXSKESA-N 314.363 -0.541 0 50 DBAA COCCn1cncc1CN1C[C@@H]2OCCC(=O)N(C)[C@H]2C1 1857697187 JJKAFWJMLDHWRN-KBPBESRZSA-N 308.382 -0.039 0 50 DBAA CC(=O)Nc1nnc(SCC(=O)c2c(N)no[n+]2[O-])s1 12364483 AIFDFAHTPWDYLY-UHFFFAOYSA-N 316.324 -0.325 0 50 DBAA Cc1cc(=O)n(CC(=O)NCCSc2nnnn2C)nc1C 220299492 XVOAQRGUSDKYCU-UHFFFAOYSA-N 323.382 -0.708 0 50 DBAA O=S(=O)(N[C@H]1COC[C@@H]1O)c1ccc2c(c1)OCCO2 323130170 QPMHUBQQDXAARB-UWVGGRQHSA-N 301.320 -0.504 0 50 DBAA CS(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@H]1[C@H]3O 408432546 OEBRLJNCEOXOCA-SVNGYHJRSA-N 323.436 -0.548 0 50 DBAA CCn1cnnc1CCNC(=O)N1CCN(C(C)=O)C[C@@H](O)C1 534653672 QJIQVMYEXGIGQW-GFCCVEGCSA-N 324.385 -0.925 0 50 DBAA CNC(=O)C[C@@]1(O)CCCN(c2ccc3nc(C)nn3n2)C1 643721364 YGAIIAVJIZFWDX-AWEZNQCLSA-N 304.354 -0.100 0 50 DBAA CN(C(=O)CCn1cncn1)[C@H]1COC[C@H]1Oc1cnn(C)c1 886094047 PEWUDJOYZMUBMN-QWHCGFSZSA-N 320.353 -0.294 0 50 DBAA COC[C@H]1[C@H](NC(=O)Cn2cc(C)c(O)nc2=O)[C@H]2CCO[C@H]21 1565515692 OISLIGRIJFGQHA-LYIQGSDWSA-N 323.349 -0.577 0 50 DBAA CCCn1ccnc1CN1CCN2C(=O)CN(C)C(=O)[C@H]2C1 65398224 ORKGXXCIHKXCOQ-GFCCVEGCSA-N 305.382 -0.222 0 50 DBAA COCC1(C(=O)N2CCN(c3nccc(N)n3)C[C@H](O)C2)CC1 97334180 FJDDPXFXRKVGNV-LLVKDONJSA-N 321.381 -0.505 0 50 DBAA CNC(=O)c1c(CS(C)(=O)=O)[n+]([O-])c2ccccc2[n+]1[O-] 101172869 HIFUAEWCBLENFH-UHFFFAOYSA-N 311.319 -0.989 0 50 DBAA Cc1ccc([C@H](CNC(=O)[C@H]2C[C@@H](O)CN2)N2CCOCC2)o1 237625432 AQBOEJMYHDHYGI-MCIONIFRSA-N 323.393 -0.200 0 50 DBAA CN(Cc1nc(C(F)(F)F)no1)[C@@H]1CS(=O)(=O)C[C@H]1O 252490729 KZVUAKZACKCYQU-PHDIDXHHSA-N 315.273 -0.322 0 50 DBAA CN1CC(=O)N(CC(=O)NCc2ccc(C(=O)O)cc2)C1=O 277217340 MYUVHRJDXVSFPP-UHFFFAOYSA-N 305.290 -0.105 0 50 DBAA O=C1CN(c2cc([C@H]3CCOC3)nc(N3CC(O)C3)n2)CCN1 299799814 TUQMEXZRKMGNKV-JTQLQIEISA-N 319.365 -0.902 0 50 DBAA CO[C@H]1C[C@@H](C(=O)N2CCN(c3cccnn3)CC2)N(C)C1 408036364 SQADKOSPJGLNHD-STQMWFEESA-N 305.382 -0.156 0 50 DBAA CO[C@@H]1CCC[C@H]1[C@H]1COCCN1C(=O)NCc1nnn(C)n1 579118079 WGKKFZCXJXNTMS-QJPTWQEYSA-N 324.385 -0.064 0 50 DBAA CO[C@@H]1CCCCN(CC(=O)Nc2nccn(C)c2=O)C1=O 888075946 CWFDTGGHURQPEL-SNVBAGLBSA-N 308.338 -0.254 0 50 DBAA N[C@@H]1CCN(C(=O)c2cnc(N3C[C@@H]4CNC[C@@H]4C3)cn2)C1 2325796426 PMLCZZMPBJCRQX-GRYCIOLGSA-N 302.382 -0.695 0 50 DBAA O=C(NCCn1ccnc1)c1cn(C[C@@H]2CCCNC2)nn1 65452506 NSNODQJRMWCGBV-GFCCVEGCSA-N 303.370 -0.096 0 50 DBAA O=C1NC[C@@]2(CCCN(C(=O)CCc3ccc(=O)[nH]n3)C2)O1 72164567 ICUWRXSPDJXYCM-CQSZACIVSA-N 306.322 -0.197 0 50 DBAA Cn1ncc(Cl)c1S(=O)(=O)N1CCC[C@H]2C(=O)NC[C@H]21 225584917 KOCXGXOIBOCQAU-VXNVDRBHSA-N 318.786 -0.027 0 50 DBAA CNS(=O)(=O)[C@@H]1CCCN(C(=O)C2=NN(C)C(=O)CC2)C1 369297995 KOJXGQKQQPTRRP-SECBINFHSA-N 316.383 -0.865 0 50 DBAA Cc1noc(C2CN(C(=O)[C@@H]3CC(=O)N(CCN(C)C)C3)C2)n1 370064607 WDYSULHJGNVFBO-LLVKDONJSA-N 321.381 -0.286 0 50 DBAA Cc1c([C@H]2CN(C(=O)C3(C)COC3)C[C@@H]2C(N)=O)cnn1C 886086749 ZQRNEHUZXSYANI-NEPJUHHUSA-N 306.366 -0.208 0 50 DBAA O=C(NS(=O)(=O)Cc1ccon1)c1ccc2nnc(O)n2c1 1116406654 PPQBAWVSASZUBF-UHFFFAOYSA-N 323.290 -0.317 0 50 DBAA CNC[C@@H](O)CN(C)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 1649040986 LMFPZRGGHFESMZ-CYBMUJFWSA-N 318.381 -0.313 0 50 DBAA Cc1cnc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)N(C)C)cn1 219036651 RWTCLXSBLUUACC-OLZOCXBDSA-N 322.365 -0.223 0 50 DBAA CC(=O)NCCC(=O)N[C@@H]1CCOC[C@H]1OCCN(C)C 219236787 LVPKRGMOXXQCNA-CHWSQXEVSA-N 301.387 -0.636 0 50 DBAA O=C(CN1CCN(c2cnccn2)C[C@H](O)C1)N1CCCCC1 225331206 JNGTVQZPXTYNDA-CQSZACIVSA-N 319.409 -0.028 0 50 DBAA Cc1cnn(CCNC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)c1 331670471 WFYBHQTVEZAEKN-LBPRGKRZSA-N 314.411 -0.573 0 50 DBAA CN1CC[C@H]2OCCN(C(=O)c3cc(C(N)=O)cn3C)[C@@H]2C1 408040688 JBUMOKXMURYKTM-CHWSQXEVSA-N 306.366 -0.331 0 50 DBAA C[C@H](CNS(=O)(=O)C1CC1)NCC1(O)CCN(C)CC1 821344942 ITUPOXYYGGAZSI-LLVKDONJSA-N 305.444 -0.497 0 50 DBAA NC(=O)N1CCC[C@H]1C(=O)N1CCC(O)(CN2CCCC2)CC1 1506406826 JRHJZTYBWJCQHG-ZDUSSCGKSA-N 324.425 -0.021 0 50 DBAA Cc1cccnc1NCCNC(=O)c1cc(-n2cnnn2)n[nH]1 1857666255 YCHAVSCMCGMDDY-UHFFFAOYSA-N 313.325 -0.069 0 50 DBAA Cc1nc(=NC(=O)Cn2nc3n(c2=O)CCCCC3)s[nH]1 1875260853 CGBMIJKAYGZGSO-UHFFFAOYSA-N 308.367 -0.008 0 50 DBAA Cc1noc(C2CN(C(=O)NC3CN(C)CCN(C)C3)C2)n1 1875304221 DJYGIMOXUHONID-UHFFFAOYSA-N 308.386 -0.267 0 50 DBAA C=CC(=O)NC[C@@H](C)N(C)C(=O)c1cc2n(n1)C[C@H](C)NC2=O 1875389657 XBUKXEAUOSJGDV-VHSXEESVSA-N 319.365 -0.222 0 50 DBAA Cc1nc2ccccc2n1CC(=O)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1940197127 TZNDVBKEFULMTO-UIBBOPPKSA-N 317.345 -0.012 0 50 DBAA CNc1ncccc1C(=O)N1CCO[C@H](c2nnnn2C)C1 2100539661 SDVROOSOBABURJ-JTQLQIEISA-N 303.326 -0.140 0 50 DBAA Cc1cnc(-c2ccn(C)n2)nc1C(=O)N=c1nc(CO)[nH][nH]1 2325865676 LYANKEYPHSVNLT-UHFFFAOYSA-N 314.309 -0.530 0 50 DBAA O=S(=O)(C1CC1)N1CCC[C@@H](Cn2cc(CO)nn2)C1 23581465 JISXVEGUBOCQBM-JTQLQIEISA-N 300.384 -0.025 0 50 DBAA COC(=O)[C@H](CO)NC(=O)c1cn(Cc2ccccc2F)nn1 72152412 SUWNWJBDUBYWHR-LBPRGKRZSA-N 322.296 -0.271 0 50 DBAA COCCNc1nc2c(c(N[C@H]3CCNC3=O)n1)CCNCC2 72481434 PZZZWPWGTIUQSE-LBPRGKRZSA-N 320.397 -0.477 0 50 DBAA CNS(=O)(=O)[C@@H]1CCN(CC(=O)Nc2cc(C)nn2C)C1 156167786 JEQUHIMOYAYMLR-SNVBAGLBSA-N 315.399 -0.709 0 50 DBAA NC(=O)CO[C@@H]1COCC[C@H]1NC(=O)c1n[nH]c2c1CCCC2 219913276 JLDUKJYJGNZAJA-VXGBXAGGSA-N 322.365 -0.322 0 50 DBAA CO[C@H]1CCCCN(CC(=O)N2CCn3ncnc3C2)C1=O 886088494 YKGHWRCQFHEANI-NSHDSACASA-N 307.354 -0.352 0 50 DBAA CS(=O)(=O)Cc1ccc(N2C[C@@H]3CNC[C@@]3(CO)C2)nc1 1772805582 PNWORPYUSFINDR-JSGCOSHPSA-N 311.407 -0.356 0 50 DBAA Cc1nnc2n1C[C@H](CNC(=O)c1cc3n(n1)CCNC3=O)C2 1772811195 QYYZHWOYCNWYFA-VIFPVBQESA-N 315.337 -0.871 0 50 DBAA Cc1nc2c(NC(=O)c3cc(=O)n(C)c(=O)n3C)cccn2n1 2100540772 PBFXYZPGLOAVCR-UHFFFAOYSA-N 314.305 -0.313 0 50 DBAA C[C@@H]1C(=O)N(C)CCN1C(=O)c1ccc(S(N)(=O)=O)cc1 67654158 NBGARSZCCQDEIF-SECBINFHSA-N 311.363 -0.363 0 50 DBAA CN1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@@H]1C(=O)O 67908020 ITXAZSIYROTFIL-LLVKDONJSA-N 304.306 -0.303 0 50 DBAA COc1cnc(N2C[C@H](CO)[C@H](CN3CCOCC3)C2)nc1 92096559 YAHJUPADOCNONZ-CHWSQXEVSA-N 308.382 -0.138 0 50 DBAA COc1ccc(NC(=O)N[C@@H]2C[C@@H](CO)N(C)C2)cc1C(N)=O 96162981 KLYWJXQFJJIKSX-MNOVXSKESA-N 322.365 -0.019 0 50 DBAA N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCC[C@H](N2CCNCC2=O)C1 249119851 GTOQBWDDRPXQTA-YOPIWALVSA-N 320.437 -0.217 0 50 DBAA CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@H]1NC=O 257346145 SEOUOOVGJTUWCA-JSLGZRHDSA-N 309.318 -0.053 0 50 DBAA O=C(O)[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)CCO1 261980682 RFPSUGVKACQLIN-NSHDSACASA-N 303.278 -0.412 0 50 DBAA CCN1CCN(C(=O)Cn2ncn(C)c2=O)C[C@@H]1c1ncc[nH]1 328632796 SEYXEZOEJWWLAO-LLVKDONJSA-N 319.369 -0.790 0 50 DBAA CCN1CCCN(C(=O)Cn2cc(S(N)(=O)=O)cn2)CC1 331503499 SJIPFNPOPYGQJG-UHFFFAOYSA-N 315.399 -0.915 0 50 DBAA O=C(C[C@@H]1CNCCO1)N1CCCN(c2ncccn2)CC1 534578171 VBLJHMZEQHXJER-CYBMUJFWSA-N 305.382 -0.106 0 50 DBAA COCC(=O)N1[C@@H](C)SC[C@H]1C(=O)NCCC(=O)OC 585088237 QHLKQBCZGJNKLI-BDAKNGLRSA-N 304.368 -0.398 0 50 DBAA CN1CC[C@@H]2CN(C(=O)c3cc4n(n3)CCNC4=O)C[C@@H]2C1=O 1772819855 VUTFAMOPAVPCDF-ZJUUUORDSA-N 317.349 -0.823 0 50 DBAA O=C1CCC[C@@H]2CN(Cc3nnc4c(=O)[nH]ccn34)C[C@H]2N1 1875281560 HSIWQPRUHDWLMU-NXEZZACHSA-N 302.338 -0.482 0 50 DBAA O=C(c1coc(-c2ccccc2)n1)N1C[C@H](O)[C@H](O)[C@H](O)C1 2325851998 PNAYGUJZVPSGBR-CLLJXQQHSA-N 304.302 -0.120 0 50 DBAA CNC(=O)c1nonc1Nc1nccc(N2CCC[C@@H](O)C2)n1 2356155116 XPNOFUXEUIJYBU-MRVPVSSYSA-N 319.325 -0.076 0 50 DBAA COc1cc(CCC(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)ccc1O 2356155535 HEOQCTOMHUDGHR-QTDMDRALSA-N 323.345 -0.023 0 50 DBAA O=C(O)CN1C[C@H](C2CC2)[C@@H](NC(=O)CCCn2cncn2)C1 91504759 SMUZNUZSVBOGPH-OLZOCXBDSA-N 321.381 -0.031 0 50 DBAA O=C(CN1CCNCC1=O)NC[C@@H]1CC(=O)Nc2ccccc21 170677691 CGRKSQAZSGEEOA-NSHDSACASA-N 316.361 -0.340 0 50 DBAA COc1ccc(CN2C(=O)[C@@H](CC(=O)NCCO)N=C2O)cc1 252535683 GOWZKZSKFDBBOV-GFCCVEGCSA-N 321.333 -0.181 0 50 DBAA C[C@@H]1CC[C@@H](C)N1CCN1CCN(C(=O)[C@H]2COCCN2)CC1 263278012 RCAHBZDEZSFLEJ-BZUAXINKSA-N 324.469 -0.008 0 50 DBAA Cn1ccnc(NC[C@@H]2CN(Cc3cscn3)CCO2)c1=O 328631139 KCMNEESOZUIMMO-GFCCVEGCSA-N 321.406 0.550 0 50 DBAA C[C@H]1[C@@H](C)N(C)C(=O)[C@@H](C)N1C(=O)[C@@H]1CCS(=O)(=O)C1 585127242 UOXFJFVSQVLUPG-LMLFDSFASA-N 302.396 -0.113 0 50 DBAA CCN1CCNC(=O)[C@@H]1CC(=O)Nc1cnn2c1NCCC2 1506428150 XFIJANDCXCZBSY-NSHDSACASA-N 306.370 -0.152 0 50 DBAA CC(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1nc2ncccc2[nH]1 1565506463 HTUVRRCVRLUIQP-IELRGYKMSA-N 315.333 -0.020 0 50 DBAA C[C@H]1C(=O)N2CCC[C@H]2CN1C(=O)CCNS(C)(=O)=O 1772708381 ASKIYEHICKXGTN-UWVGGRQHSA-N 303.384 -0.853 0 50 DBAA Cn1ncc2c(O)nc(CN3CCC([C@H](O)CO)CC3)nc21 1772808421 PRJUDCQIZATFNC-LLVKDONJSA-N 307.354 -0.366 0 50 DBAA Cn1cc(C(F)(F)C(=O)N[C@@H](CC(=O)O)C(=O)O)ccc1=O 1875349752 LJDJNOSRIFLCOL-ZETCQYMHSA-N 318.232 -0.479 0 50 DBAA Cc1ncc(C(=O)N2CCO[C@H](c3nnnn3C)C2)c(O)n1 2356157503 NVADELCTFAFNRX-VIFPVBQESA-N 305.298 -0.772 0 50 DBAA Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(O)(C(=O)O)CC1 71767705 VLWOYHYWCNHLLO-UHFFFAOYSA-N 303.340 -0.373 0 50 DBAA COCc1ncc(CN2CCN[C@@H](C(=O)NC3CC3)C2)cn1 72172456 NPPFOXZTWLAFCU-CYBMUJFWSA-N 305.382 -0.325 0 50 DBAA NC(=O)Cc1ccc(OC[C@H]2CN3CCOB(OCC3)O2)cc1 195792483 YGFCICTWOCCBOD-CQSZACIVSA-N 320.154 -0.174 0 50 DBAA CN1CCN(C)[C@@H](CC(=O)NCc2nnc3ccccn23)C1 299793398 GQIXXBZWGKHNBF-LBPRGKRZSA-N 302.382 -0.019 0 50 DBAA COCCCN(C(=O)CS(C)(=O)=O)C1CCN(C)CC1 358248480 JCAOODMPKXSXFU-UHFFFAOYSA-N 306.428 -0.010 0 50 DBAA CS(=O)(=O)c1nccn1C[C@H]1CCN(S(C)(=O)=O)C1 408146225 NLJDYRJNSMSBSO-SECBINFHSA-N 307.397 -0.432 0 50 DBAA Cc1cnn(C)c1S(=O)(=O)N1CCO[C@@H]2COCC[C@@H]21 907748361 ORZKNZOUCYQHBM-WDEREUQCSA-N 301.368 -0.093 0 50 DBAA CNS(=O)(=O)c1ccc(CNC(=O)COCC(=O)O)cc1 1875266555 UHYTUBUQXHVGJI-UHFFFAOYSA-N 316.335 -0.688 0 50 DBAA C[C@@H]1CCCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 445186 ZWLSVBSKMVEQFK-SNVBAGLBSA-N 319.365 -0.165 0 50 DBAA CN1CCN(c2cc(N3CCC[C@@](O)(CO)C3)nc(N)n2)CC1 72462534 WXBXEXVQJIBJFE-HNNXBMFYSA-N 322.413 -0.866 0 50 DBAA O=C(Cn1cnnn1)N[C@@H](Cc1ccncc1)C1CC(O)C1 219288129 KXFCBQLTEYKZRG-BPCQOVAHSA-N 302.338 -0.434 0 50 DBAA CCNC(=O)c1cccc(NC(=O)CN2C[C@H](O)C[C@H]2CO)c1 252476799 BTCGBNNGBLUNEB-UONOGXRCSA-N 321.377 -0.198 0 50 DBAA CCN1C(=O)[C@@H]2CN(c3ccnc(C(N)=O)c3)CCN2C1=O 364222378 XNXHHXAMFDGJKT-NSHDSACASA-N 303.322 -0.347 0 50 DBAA O=C(NS(=O)(=O)C[C@@H]1CCCO1)[C@H]1CC(=O)N(C2CC2)C1 408428434 UQJYKATXJNDBDR-ONGXEEELSA-N 316.379 -0.378 0 50 DBAA CN(CC1(O)CCOCC1)S(=O)(=O)N1CCOC(C)(C)C1 408440046 XUKBJEMDAKCDNP-UHFFFAOYSA-N 322.427 -0.185 0 50 DBAA CCn1cnnc1CCNC(=O)N1CCN(C(C)=O)C[C@H](O)C1 534653673 QJIQVMYEXGIGQW-LBPRGKRZSA-N 324.385 -0.925 0 50 DBAA NC(=O)C1(N2CCCCC2)CCN(C(=O)[C@@H]2C=CCN2)CC1 534658802 KOOQRSZMFCVSNZ-ZDUSSCGKSA-N 306.410 -0.153 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CCS(C)(=O)=O)C[C@H]2O)n[nH]1 1704280032 JTTUQBSXKOJMAE-ZYHUDNBSSA-N 315.395 -0.485 0 50 DBAA O=C(Cn1cncn1)NCC(=O)N1CC[C@@H](O)C12CCCC2 1775986322 IXHKJTNUVARUPK-LLVKDONJSA-N 307.354 -0.700 0 50 DBAA CC[C@@]12COC(=O)N1CCN(CC(=O)N=c1ccn(C)[nH]1)C2 1857689793 LMQUHMDTUOTUDA-CQSZACIVSA-N 307.354 -0.303 0 50 DBAA Cn1cc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)ccc1=O 1875243597 OCIBMCQAFHVOAJ-WBMJQRKESA-N 317.345 -0.051 0 50 DBAA NS(=O)(=O)[C@H]1CCCN(C(=O)C2(C(=O)O)CC=CC2)C1 1875340289 UOHYQXRVWIUHOA-VIFPVBQESA-N 302.352 -0.313 0 50 DBAA CN(C(=O)COc1ccc(F)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O 67540449 MIRDGOWNQFFNMG-VXGBXAGGSA-N 317.338 -0.179 0 50 DBAA Cc1nn(C)c2ncnc(NCCc3c[nH]c(=O)[nH]c3=O)c12 72419745 UDOMGPQGEMWVBS-UHFFFAOYSA-N 301.310 -0.297 0 50 DBAA COc1cc2c(cc1CNC[C@@]1(O)CNCCOC1)OCCO2 77423181 VHMBTGUIKITKSI-INIZCTEOSA-N 324.377 -0.093 0 50 DBAA CS(=O)(=O)N1C[C@@H]2CN(C3CCOCC3)C[C@]2(C(=O)O)C1 91872573 NJQOCBDAIDEWHW-GWCFXTLKSA-N 318.395 -0.557 0 50 DBAA O=C(CN1C(=O)CNC1=O)NCC[C@@H]1COc2ccccc2O1 95387193 YHPYWOBLRJVVPV-SNVBAGLBSA-N 319.317 -0.116 0 50 DBAA COCC1(C(=O)N2CCN(Cc3nc(C)no3)C[C@H](O)C2)CC1 97660598 PBFRJOXIOTYYDX-LBPRGKRZSA-N 324.381 -0.190 0 50 DBAA CNS(=O)(=O)c1cc(C(=O)N2CCCNCC2)c(C)o1 237344721 ICPWNGXBUARMAC-UHFFFAOYSA-N 301.368 -0.068 0 50 DBAA O=C(CCCn1cnnn1)N1CC[C@H]2OCc3cnnn3[C@H]2C1 299757002 GHZOZAHLAQHQTF-NWDGAFQWSA-N 318.341 -0.583 0 50 DBAA C[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)CC[C@@H]1NC(=O)NC1=O 1772708963 KYWHQDANMYNWKL-AEJSXWLSSA-N 308.338 -0.804 0 50 DBAA CN(C)C(=O)c1cccnc1N1CCO[C@@H](c2nn[nH]n2)C1 2356135464 FYMAXBBLQUANNG-SNVBAGLBSA-N 303.326 -0.126 0 50 DBAA O=C(Nc1ccccc1)N[C@H]1C[C@H]2C(=O)N[C@H](CO)C(=O)N2C1 14532933 KCISNKLUHBVPDX-TUAOUCFPSA-N 318.333 -0.732 0 50 DBAA OC1CCN([C@@H]2CCN(c3ncnc4[nH]cnc34)C[C@H]2O)CC1 72171718 MPZZISSUMRSBRE-VXGBXAGGSA-N 318.381 -0.251 0 50 DBAA CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(CCN)CC2 91665621 VXERIUZRNRTDHA-UHFFFAOYSA-N 313.427 -0.523 0 50 DBAA O=C(O)[C@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)CCO1 261980678 RFPSUGVKACQLIN-LLVKDONJSA-N 303.278 -0.412 0 50 DBAA C[C@H](C(=O)Nc1cncnc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 274345318 QRHGVSVEJQDJBT-RGHQJQCBSA-N 316.317 -0.034 0 50 DBAA COCCn1cnnc1CN=c1cc([C@H]2CCOC2)nc(N)[nH]1 426406031 DKRIFWKHQHNZSB-JTQLQIEISA-N 319.369 -0.165 0 50 DBAA CN1C(=O)CO[C@H](C(=O)N2CCO[C@H]3C[C@@H]32)[C@H]1c1cccnc1 622876956 WORYTSZTSNLHCV-VIRABCJISA-N 317.345 -0.020 0 50 DBAA COCCC(=O)N1CCO[C@@H](CN(CC(=O)O)C(C)=O)C1 681942839 FKVJMXDAUOXRLE-LLVKDONJSA-N 302.327 -0.817 0 50 DBAA CO[C@H]1COCC[C@H]1CC(=O)NS(=O)(=O)N1CCCC1 835099549 YYEUEHVESAIMJJ-QWRGUYRKSA-N 306.384 -0.115 0 50 DBAA CCc1nc(N2CC[C@H](NC(=O)c3cnccn3)[C@@H](O)C2)no1 1565530762 WHNHBORHNMTTFU-ONGXEEELSA-N 318.337 -0.208 0 50 DBAA CS(=O)(=O)Cc1ccc(C(=O)N[C@@H]2CCC(=O)NC2=O)o1 1859785613 UJULMVLCGQXPBU-MRVPVSSYSA-N 314.319 -0.641 0 50 DBAA CN1CC[C@@H](O)[C@H](C(=O)NC2CCN(c3cccnn3)CC2)C1 2356151893 FQQZPODFIIFCPL-ZIAGYGMSSA-N 319.409 -0.126 0 50 DBAA CS(=O)(=O)N1CCC(NC(=O)CCN2CCCCO2)CC1 55088141 ANMFYOKQYHUVTL-UHFFFAOYSA-N 319.427 -0.056 0 50 DBAA O=C1NCCN2CCN(S(=O)(=O)CCc3ccncc3)C[C@@H]12 67587076 NXSXSCJZCKRIAH-ZDUSSCGKSA-N 324.406 -0.930 0 50 DBAA Nc1cc(N2CCN(Cc3ncc[nH]3)C[C@@H](C(=O)O)C2)ncn1 97600964 GFEVHIYNTDWZMQ-SNVBAGLBSA-N 317.353 -0.195 0 50 DBAA O=C(O)C[C@H]1CN(S(=O)(=O)C2CC2)C[C@H]1c1c[nH]nn1 299771503 PNXRSUCJJGBMRL-IONNQARKSA-N 300.340 -0.213 0 50 DBAA Cc1ccn(CC(=O)NS(=O)(=O)[C@@H]2CCCOC2)c(=O)c1 408487542 WGLFSWCLWVCEMT-LLVKDONJSA-N 314.363 -0.218 0 50 DBAA CCc1nn2c(=O)cc(CN3C[C@@H]4NCCO[C@H]4C3)nc2s1 534631792 HSSJXJPQVFFISQ-QWRGUYRKSA-N 321.406 -0.114 0 50 DBAA CCCNS(=O)(=O)N1CCC[C@H]1C(=O)N=S(C)(C)=O 585114629 OHFRHIPGELKOPY-VIFPVBQESA-N 311.429 -0.051 0 50 DBAA CN1CCN(S(=O)(=O)N2CCC[C@]3(CCN(C)C3)C2)CC1 823791253 LLKMQOYXBARZFD-CQSZACIVSA-N 316.471 -0.104 0 50 DBAA CCc1cc(C(=O)N2CCN([C@]3(C(=O)O)CCOC3)CC2)n[nH]1 886097217 VEXCVTUGXVIPIY-OAHLLOKOSA-N 322.365 -0.026 0 50 DBAA O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CCOCC1 11867236 HNXLFQRIFFJWNO-UHFFFAOYSA-N 303.318 -0.061 0 50 DBAA CC(=O)N[C@H]1[C@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1O 257345144 OIXDAEIOQFFRMF-YXJLRHLOSA-N 309.318 -0.317 0 50 DBAA biogenic Cc1n[nH]nc1C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C 299759361 RESJIGDIGCQATL-UHFFFAOYSA-N 306.326 -0.388 0 50 DBAA CCS(=O)(=O)NC[C@H](C)NCCc1nc(N)cc(O)n1 584899014 KSNHEKQAJSHCTF-QMMMGPOBSA-N 303.388 -0.776 0 50 DBAA COC(=O)C[C@H](O)CNC(=O)Nc1ccc(F)c(C(N)=O)c1 599715678 JMIRXFXHSGLPJX-QMMMGPOBSA-N 313.285 -0.030 0 50 DBAA COc1ncc(CN2CCC3(CC2)N=C(N(C)C)NC3=O)cn1 824852121 WPSKRHFQCMEUIU-UHFFFAOYSA-N 318.381 -0.133 0 50 DBAA CN(C)S(=O)(=O)NCC(=O)N1CC(Cc2ccoc2)C1 890574840 WKSUPOGUYIQJFM-UHFFFAOYSA-N 301.368 -0.324 0 50 DBAA Cc1nc(CN2CCOC[C@@H]2CCNC(=O)CN(C)C)n[nH]1 1857700714 KDNVYDHHFJVXBV-LBPRGKRZSA-N 310.402 -0.618 0 50 DBAA COC(=O)/C=C/CNC(=O)[C@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1 1875273469 ZTRHWVCJWRJIGY-NBOIIBAUSA-N 320.349 -0.215 0 50 DBAA NS(=O)(=O)N1CCC(NC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)CC1 1875279068 NUOFYFFUWQHSDZ-DOFRTFSJSA-N 302.400 -0.248 0 50 DBAA C[C@@H]1Cn2nccc2CN1C(=O)C(=O)N1CC[C@@]2(CCCN2)C1 1875286141 MMXFXKHTAUZCSS-WBMJQRKESA-N 317.393 -0.032 0 50 DBAA Cn1[nH]c(C(=O)N2CCNC(=O)[C@@H]2c2cccc(F)c2)nc1=O 1940196966 IMMBAGQYAIOKNY-JTQLQIEISA-N 319.296 -0.439 0 50 DBAA CCN(C[C@@H](O)COCCNCc1ccco1)S(=O)(=O)O 3190336 YASIMFWZFRMAMT-LLVKDONJSA-N 322.383 -0.129 0 50 DBAA CC(=O)N1C[C@H]2CNC[C@@]2(C(=O)NCCc2ccncc2)C1 65408970 UAVUXEBPUGQAKM-GDBMZVCRSA-N 302.378 -0.192 0 50 DBAA CS(=O)(=O)N1CCO[C@@H](CNC(=O)C(=O)c2ccco2)C1 67603629 VPJLNWISJYYMQS-VIFPVBQESA-N 316.335 -0.761 0 50 DBAA Cn1cc(C(=O)N2CCOC[C@](O)(CN3CCCC3)C2)cn1 77407695 AARQOSLNIZDDHI-HNNXBMFYSA-N 308.382 -0.281 0 50 DBAA O=C(CN1CCCC1)N1CCN(CCc2cn[nH]c2)C[C@H](O)C1 97547545 DJFNQXBFBLCEQH-HNNXBMFYSA-N 321.425 -0.447 0 50 DBAA CCN1CCO[C@H](C(=O)N2CCN(c3cnn(C)c3)C(=O)C2)C1 177829853 YKAXRKTUVUEWAK-ZDUSSCGKSA-N 321.381 -0.684 0 50 DBAA Nc1nnnn1CC(=O)N1CCCO[C@@H](CN2CCCCC2)C1 215252042 IFSGPSCWFIVHDZ-LBPRGKRZSA-N 323.401 -0.641 0 50 DBAA COC[C@@H]1[C@@H](NS(=O)(=O)c2cnn(C)c2)[C@@H]2CCO[C@@H]21 220307397 KTTQOMVBXYLPFR-USZNOCQGSA-N 301.368 -0.252 0 50 DBAA Cc1cnn([C@H](C)C(=O)N2CCN(S(N)(=O)=O)CC2)c1 220467336 YBRIMQYYAVODIN-SNVBAGLBSA-N 301.372 -0.900 0 50 DBAA CNS(=O)(=O)CCNC(=O)c1n[nH]c(=O)c2ccccc12 222181696 KUJSRAWUWSYQBH-UHFFFAOYSA-N 310.335 -0.798 0 50 DBAA CO[C@@H](CNC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)O 227269753 LANOEZUENLUKMN-UBJUHAIHSA-N 302.352 -0.344 0 50 DBAA CC1(C)NC(=O)N(CC(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)C1=O 584895801 MGVKPQGBXMHDDE-ZJUUUORDSA-N 322.365 -0.556 0 50 DBAA CC[C@@H]1[C@H](CO)CCN1C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1OC 666098540 VFSHYHXGOLHGGE-YFKTTZPYSA-N 320.411 -0.399 0 50 DBAA CCn1ncc(CN2CCN([C@@]3(C(=O)O)CCOC3)CC2)n1 886071736 BXPRLUPFRIKVDS-AWEZNQCLSA-N 309.370 -0.341 0 50 DBAA COCCC(=O)N1CCN(C(=O)[C@H]2CCCc3nn[nH]c32)CC1 1385047990 WRRPTRMYLXQYLC-NSHDSACASA-N 321.381 -0.068 0 50 DBAA O=C(N[C@H]1CCOC[C@@H]1OCCO)C1(Cn2cccn2)CC1 1565526166 XYADZUCDNZKJQT-STQMWFEESA-N 309.366 -0.054 0 50 DBAA CN(C)S(=O)(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2 1704338087 LOYUCRSQNCKKJD-QWRGUYRKSA-N 308.400 -0.840 0 50 DBAA CCn1c(SCC(=O)OC)nc2c1c(=O)n(C)c(=O)n2C 84265 YLROFJFQYJTOLS-UHFFFAOYSA-N 312.351 -0.281 0 50 DBAA biogenic Cc1ncc(CC(=O)N2CCN3CCN(C)C[C@H]3C2)c(=O)[nH]1 106692837 RRBLVGSNNHNEQV-ZDUSSCGKSA-N 305.382 -0.921 0 50 DBAA C[C@H]1CNCCN1S(=O)(=O)c1ccc2c(c1)C(=O)NCC2 193357723 DZBGNPWBQAMKRE-JTQLQIEISA-N 309.391 -0.045 0 50 DBAA CNC(=O)CN1CCN(C(=O)CCc2n[nH]c(C)c2C)CC1 299767498 LMFFCZMOOBYFBY-UHFFFAOYSA-N 307.398 -0.151 0 50 DBAA NC(=O)[C@@H]1c2ccccc2CCN1CC(=O)N1CCNC1=O 368686830 YYJMDUZVNISQHD-ZDUSSCGKSA-N 302.334 -0.377 0 50 DBAA Cc1nonc1CC(=O)N1CCC[C@H]1C(=O)N1CCOCC1 426387878 WJFZQJFXABGYEH-LBPRGKRZSA-N 308.338 -0.230 0 50 DBAA CC1(C)NC(=O)N(CCN[C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)C1=O 643963083 MEBGXGUJTOEZFQ-UPJWGTAASA-N 324.425 -0.106 0 50 DBAA CO[C@@H]1CN(S(=O)(=O)N2CCCCC2)C[C@H]1c1cnn[nH]1 657144876 WOHLUEDYYNUUHC-CMPLNLGQSA-N 315.399 -0.050 0 50 DBAA O=C(CCn1cnnn1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13 1857737574 SYAGLHBHBGTMBQ-MFKMUULPSA-N 306.326 -0.987 0 50 DBAA CC(C)(C(=O)N=c1nc[nH]n1-c1ncccn1)S(C)(=O)=O 1875315590 AINUNKJYNIRDDL-UHFFFAOYSA-N 310.339 -0.759 0 50 DBAA O=C(Cn1nnnc1CN1CCOCC1)NCc1ccccc1 19225594 MDNBNYKJXFMJJP-UHFFFAOYSA-N 316.365 -0.178 0 50 DBAA COCCNc1nc2c(c(N[C@@H]3CCNC3=O)n1)CCNCC2 72481433 PZZZWPWGTIUQSE-GFCCVEGCSA-N 320.397 -0.477 0 50 DBAA Cn1nc(-c2ccccc2)nc1NC(=O)CN1CC(=O)NC1=O 225466378 RGEWSKKUDZHUBK-UHFFFAOYSA-N 314.305 -0.028 0 50 DBAA CCS(=O)(=O)CCN(C)C(=O)NCCCn1ccnn1 426746379 ZERVZYNONQANMR-UHFFFAOYSA-N 303.388 -0.256 0 50 DBAA Cn1c([C@@H]2C[C@@H](O)[C@@H](CN)C2)nn(CCC2CCNCC2)c1=O 685941726 APKFJXNZNMYKPP-BFHYXJOUSA-N 323.441 -0.215 0 50 DBAA COCCCN1C(=O)CC[C@@H]2CN(C(CO)CO)CC[C@@H]21 1565529821 HYNQWSQGGGICED-OCCSQVGLSA-N 300.399 -0.311 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cnccn1 1704302270 GUMPOJNKERKZEU-ONGXEEELSA-N 314.367 -0.887 0 50 DBAA CC1=NN(CCCO)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C 5148033 PVAVLBLVOKGHCE-SECBINFHSA-N 320.353 -0.427 0 50 DBAA C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C[C@@H](C)O1 16447733 TZQCCBWIDXVJHM-DTORHVGOSA-N 307.354 -0.416 0 50 DBAA biogenic CC(=O)N[C@H]1CCN(c2cc(N3CCOCC3)nc(N)n2)C1 65393646 KDGPBMORCYTKOX-NSHDSACASA-N 306.370 -0.390 0 50 DBAA CS(=O)(=O)N1CC[C@]2(O)CCN(Cc3c[nH]cn3)C[C@@H]2C1 95360113 OSUATCJDUYNTIG-DGCLKSJQSA-N 314.411 -0.372 0 50 DBAA CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H](CN)c2ccccc2)C1 237393408 WJUGQAPLRPGIED-CHWSQXEVSA-N 311.407 -0.121 0 50 DBAA NC[C@@H]1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 237983351 VMPQBPPCRQNYAZ-QMMMGPOBSA-N 324.362 -0.672 0 50 DBAA CC[C@H]1CN(Cc2cn(C)c(=O)n(C)c2=O)C[C@]2(CCOC2)O1 242346844 ZJPCUNFXCCBNBX-BBRMVZONSA-N 323.393 -0.146 0 50 DBAA CN1C[C@H](CNC(=O)CN2CC(=O)NC2=O)Cc2ccccc21 370716937 PTEHVJCJEIUCHP-NSHDSACASA-N 316.361 -0.037 0 50 DBAA CC(C)C[C@@H](NC(=O)CNS(C)(=O)=O)c1ncnn1C 534652171 IPAVESMFJOCAGO-SECBINFHSA-N 303.388 -0.432 0 50 DBAA CN(C)C(=O)C[C@@]1(O)CCCN(c2ccc3nncn3n2)C1 643719670 GICJNBQLHYLYMU-AWEZNQCLSA-N 304.354 -0.066 0 50 DBAA CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)c2ccccn2)CCO1 681941394 MTUMROLNTLCGHB-GFCCVEGCSA-N 321.333 -0.144 0 50 DBAA Cc1nnc2n1C[C@@H](CNC(=O)c1cn3c(n1)CCNCC3)C2 1857733085 UORIRPKMLKSVPF-LLVKDONJSA-N 315.381 -0.469 0 50 DBAA Cn1ccnc1[C@@H](O)C1CCN(C(=O)C2=NNC(=O)C2)CC1 1875264302 UUBRBNDDKOCEIO-LBPRGKRZSA-N 305.338 -0.432 0 50 DBAA COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)N1CCC(O)CC1 2325870259 PPQLUGPHLUXOKS-GWCFXTLKSA-N 324.381 -0.545 0 50 DBAA CC1(C)O[C@H]2[C@H](O1)[C@H](C(=O)O)O[C@@H]2n1cnc2c(N)ncnc21 2478379 RRTBBKSJPNRFCG-SDCKUUTBSA-N 321.293 -0.089 0 50 DBAA Cc1cc(C)n([C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C2)n1 92066432 MLLDECTVUPFJRA-LLVKDONJSA-N 305.338 -0.175 0 50 DBAA C[C@H]1CN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)C[C@@H](C)N1 153901585 YKTGXMXLHWPOCP-SKUMGHAQSA-N 306.366 -0.694 0 50 DBAA BrB1N(Br)BNBN1Br 245189311 QVMSFJJDCMCZPK-UHFFFAOYSA-N 317.193 -0.274 0 50 DBAA Cn1ccc(CN2CCO[C@@H](CNc3nccn(C)c3=O)C2)c1 328655391 YHRSMWFBENQIHS-AWEZNQCLSA-N 317.393 0.432 0 50 DBAA Cn1ccnc1N1CCN(S(=O)(=O)c2cnnn2C)CC1 330299436 HZOHUFFBIYFQRI-UHFFFAOYSA-N 311.371 -0.941 0 50 DBAA Cn1ccnc1CN1CCN(C(=O)NCCn2cncn2)CC1 520701317 OSBMRPROPIJBPS-UHFFFAOYSA-N 318.385 -0.461 0 50 DBAA CC(C)Cn1[nH]c(CC(=O)N2C[C@H](O)C[C@@]2(C)CO)cc1=O 825586595 JOWMGURJQNLWFB-DOMZBBRYSA-N 311.382 -0.281 0 50 DBAA Cc1ncc(CN(CCO)C(=O)CN2CCCN(C)CC2)[nH]1 1704325316 LTDDLOPULZSAGE-UHFFFAOYSA-N 309.414 -0.323 0 50 DBAA Cc1ccc(C(N)=O)c(N2C[C@H]3COC[C@@H](C2)C(=O)N3C)n1 1875251243 RZYOJDUJJHSJBC-MNOVXSKESA-N 304.350 -0.218 0 50 DBAA O=C1N[C@@](c2cccnc2)(C2CCNCC2)C(=O)N1CCO 67756800 URZQXHNZWDCMLZ-OAHLLOKOSA-N 304.350 -0.179 0 50 DBAA CC(C)Cc1noc(CN(C)C(=O)C[C@@H]2NC(=O)NC2=O)n1 215604685 BMYGNUDRNXCGEL-QMMMGPOBSA-N 309.326 -0.175 0 50 DBAA Cc1n[nH]cc1CN1CCO[C@H](CNc2nccn(C)c2=O)C1 328635400 NJHXMOCKKMGJFB-CYBMUJFWSA-N 318.381 0.125 0 50 DBAA C[C@@H](NS(=O)(=O)C[C@@H]1CCOC1)C(=O)N1CCOCC1 329235838 NVXDLKIXCLVGFR-GHMZBOCLSA-N 306.384 -0.810 0 50 DBAA O=C(NC[C@H]1CS(=O)(=O)CCO1)c1cn2ccnc2s1 333110769 SCLPCZNCIVGMKC-QMMMGPOBSA-N 315.376 -0.061 0 50 DBAA CN(C)S(=O)(=O)CCNC(=O)c1ccccc1-n1cnnc1 426402111 WDJVKTBHMYAPGG-UHFFFAOYSA-N 323.378 -0.112 0 50 DBAA COCC1(O)CCN(C(=O)CN2CCCC[C@H](O)C2=O)CC1 644410710 LXLAEJZZXLULDH-LBPRGKRZSA-N 314.382 -0.640 0 50 DBAA CN(C)C[C@]12CNC[C@@H]1CN(C(=O)c1cccc3nnnn13)C2 1772705750 MYSVDLLBRZXJHO-ABAIWWIYSA-N 315.381 -0.653 0 50 DBAA COC(=O)C[C@H]1C[C@@H](NS(=O)(=O)c2cn[nH]c2)CCO1 1875335125 SUGPHHZJKBIZDP-DTWKUNHWSA-N 303.340 -0.201 0 50 DBAA NC(=O)c1cnc2n1CCN(C(=O)c1cc(Cl)c[nH]c1=O)C2 67432635 NBWYPGVWMUEEBW-UHFFFAOYSA-N 321.724 -0.020 0 50 DBAA CS(=O)(=O)N1CC[C@]2(O)CCN(Cc3ncc[nH]3)C[C@@H]2C1 91643257 RHVJMVVTQYJZRY-DGCLKSJQSA-N 314.411 -0.372 0 50 DBAA O=C(c1cncs1)N1CCN(Cc2c[nH]nn2)C[C@@H](O)C1 97521983 HFVYPLKDVCTNHX-SNVBAGLBSA-N 308.367 -0.420 0 50 DBAA CC(C)c1noc(CCNC(=O)CCNS(C)(=O)=O)n1 244633282 GAKCMNBLCCRKIP-UHFFFAOYSA-N 304.372 -0.209 0 50 DBAA O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cc[nH]n1 265281638 JYHWIHBNMDNOMQ-UHFFFAOYSA-N 304.310 -0.283 0 50 DBAA Cn1c(=O)c2nc(N3CCC[C@H](CCO)C3)[nH]c2n(C)c1=O 386389381 SZODDNVTWRUNOL-SECBINFHSA-N 307.354 -0.441 0 50 DBAA CCn1cnnc1CCNC(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1 534656121 RHGSWEVDIJTWJL-RNJOBUHISA-N 323.397 -0.386 0 50 DBAA O=C(NC1CCN(C(=O)C2(O)CNC2)CC1)c1ccsc1 662536096 XNVBXIJWBFFXFW-UHFFFAOYSA-N 309.391 -0.197 0 50 DBAA CN(C)C(=O)CN1CCCN(S(=O)(=O)C2(C)CC2)CC1 952876007 GCIDRKMBAFPGFA-UHFFFAOYSA-N 303.428 -0.035 0 50 DBAA Nc1n[nH]c(CNC(=O)[C@]23CNC[C@H]2CN(C2CCCC2)C3)n1 1073403782 ZUPYAUMHURCYQE-BONVTDFDSA-N 319.413 -0.533 0 50 DBAA COC[C@@H]1CCCN(S(=O)(=O)NCC(=O)N2CCCC2)C1 1506417790 LECNWEGHMBPZAC-GFCCVEGCSA-N 319.427 -0.198 0 50 DBAA CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 33413515 SKOZFDIGKDPQBO-QKGCVVFFSA-N 311.334 -0.853 0 50 DBAA biogenic,in-vitro O=C(O)CCc1cc2n(n1)CCN(C(=O)[C@H]1CNCCO1)C2 72447919 BQMPOOYBWUCMPS-GFCCVEGCSA-N 308.338 -0.769 0 50 DBAA O=C(Cc1n[nH]c(-c2ccncc2)n1)N1CCNC[C@@H](O)C1 97675270 DHRBQEVPLSUENT-LLVKDONJSA-N 302.338 -0.798 0 50 DBAA Cc1nonc1CC(=O)N1CCC(NS(C)(=O)=O)CC1 221351068 XTAQQPIWWSMALW-UHFFFAOYSA-N 302.356 -0.539 0 50 DBAA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)N1CCOCC1 239025275 BIPQTCXQSRHGLD-KPRRGPHJSA-N 316.357 -0.102 0 50 DBAA Nc1nc(NCCc2noc(CO)n2)cc([C@H]2C[C@@H](O)C2)n1 252523221 CBXOAHAIMUFXOE-OCAPTIKFSA-N 306.326 -0.173 0 50 DBAA Cc1cnn(C)c1S(=O)(=O)N1CC[C@@H](CS(C)(=O)=O)C1 332692502 VUKQUKZJKWKIBA-SNVBAGLBSA-N 321.424 -0.216 0 50 DBAA COCC(=O)N1CC[C@H](NC(=O)c2cccc(C)n2)[C@@H](O)C1 991274495 NTUMTUZZTWNOAB-AAEUAGOBSA-N 307.350 -0.272 0 50 DBAA CN1CCC(NC(=O)[C@H]2OCC(=O)N[C@@H]2c2cccnc2)CC1 1529174282 SRBBBNJCYVMGSV-CABCVRRESA-N 318.377 -0.152 0 50 DBAA COC[C@H]1[C@H](NS(=O)(=O)c2cn(C)cn2)[C@H]2CCO[C@H]21 1565516286 JKRNJLJTGOXJFF-RBLKWDMZSA-N 301.368 -0.252 0 50 DBAA CC1(Cn2cc(C(=O)N3[C@H]4CCC[C@H]3C(=O)NC4)nn2)COC1 1875302215 DVILMZMCQGSGMQ-JQWIXIFHSA-N 319.365 -0.192 0 50 DBAA COc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)c(OC)c1 2100482206 GOLFMRKRUDSKSI-HBJVGIJOSA-N 309.318 -0.039 0 50 DBAA CN1CCc2ccc(C(=O)N3CCO[C@@H](c4nn[nH]n4)C3)nc21 2356164886 KTRAIKITJGGVME-LLVKDONJSA-N 315.337 -0.199 0 50 DBAA C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN2C1=O 14538901 PELHDZMIWMREOL-FTYOSLGDSA-N 323.374 -0.673 0 50 DBAA C[C@H](O)[C@H]1NC(=O)[C@H]2CN(Cc3cccs3)CCN2C1=O 14541036 HNJJJHFGIXOONP-MVWJERBFSA-N 309.391 -0.360 0 50 DBAA Cn1nnc2cc(C(=O)NCCN3CCCOCC3)cnc21 189367254 JTGBFKKDCXRNCP-UHFFFAOYSA-N 304.354 -0.185 0 50 DBAA CC(C)Cn1cnc(S(=O)(=O)NC[C@](C)(O)C(=O)O)c1 263466558 GIUOKOQYLKBCBV-NSHDSACASA-N 305.356 -0.347 0 50 DBAA CN1CCN(C(=O)CN2CCOCC2)C[C@H]1c1nccn1C 276789872 VJNIUFQKRDFMCG-ZDUSSCGKSA-N 307.398 -0.433 0 50 DBAA COCCn1cnnc1[C@@H](C)NC(=O)Cn1nc(C)cc1N 299768007 DYKCWRNKVVYVOZ-SNVBAGLBSA-N 307.358 -0.111 0 50 DBAA O=C(O)C[C@H]1CN(C(=O)CCN2CCCO2)C[C@H]1c1c[nH]nn1 299801732 YOFLVLNUSFIIAW-WDEREUQCSA-N 323.353 -0.151 0 50 DBAA COc1ncc(C(=O)NCCS(=O)(=O)N2CCCC2)cn1 426504176 YZCRAMQUFPGHAD-UHFFFAOYSA-N 314.367 -0.359 0 50 DBAA CC(C)[C@@H]1C(=O)NCCN1C[C@@H](O)CC1(O)CCOCC1 630036450 IUXGPNLYIRKOPO-QWHCGFSZSA-N 300.399 -0.265 0 50 DBAA CNC(=O)c1noc(CNC(=O)[C@@H](CC(C)C)NC(C)=O)n1 670448446 NEVSGNUHLQNYQA-SECBINFHSA-N 311.342 -0.404 0 50 DBAA CC(C)Cn1[nH]c(CC(=O)N2C[C@@H](O)C[C@@]2(C)CO)cc1=O 825586600 JOWMGURJQNLWFB-WFASDCNBSA-N 311.382 -0.281 0 50 DBAA CC[C@H]1[C@H](NC(=O)Cc2cnc(O)n(C)c2=O)[C@H]2CCO[C@@H]12 1565515763 UCPNQEMPIVUVDK-LFSVMHDDSA-N 307.350 -0.042 0 50 DBAA Cn1ncc(Cn2nc(C[C@H]3CCCC[C@H]3N)n(C)c2=O)n1 685942108 GECCQEQHYBHNGK-ZYHUDNBSSA-N 305.386 -0.181 0 50 DBAA CN(C)[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C1 823727391 RYOZDGVROHQWRG-XBFCOCLRSA-N 303.362 -0.036 0 50 DBAA COCC(=O)N1[C@H](C)CN(C(=O)[C@](C)(OC)C(=O)O)C[C@H]1C 1615555486 OICFYFUJBYILNK-RULNRJAQSA-N 316.354 -0.430 0 50 DBAA Cn1cnc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c1 1704310912 VRBWEVRWFVGLIZ-UONOGXRCSA-N 309.366 -0.073 0 50 DBAA Cc1nn(C)cc1CC(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2C 2356138081 DRZCWYRQWIZXTA-OLZOCXBDSA-N 306.366 -0.413 0 50 DBAA CC(C)n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C 328388 CHMCPTIFMYDEOT-UHFFFAOYSA-N 306.370 -0.576 0 50 DBAA O=C(CN1CCNCC1=O)NCCCCn1ccccc1=O 170677514 CQBUDZUQBADSRR-UHFFFAOYSA-N 306.366 -0.824 0 50 DBAA O=C1NC[C@]2(C(=O)O)CN(Cc3ccccc3OCCO)C[C@H]12 215323278 HDQJQKAGPKQRPZ-WBMJQRKESA-N 320.345 -0.310 0 50 DBAA O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1C[C@@H](O)CN1 299748471 HDQVXLCNIGKCNS-KGLIPLIRSA-N 311.426 -0.140 0 50 DBAA CCOC[C@H](O)CN1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 299754320 TVKDATAMEPCXOL-IMJJTQAJSA-N 313.442 -0.132 0 50 DBAA COCCn1cnnc1CN=c1cc([C@@H]2CCOC2)nc(N)[nH]1 426406032 DKRIFWKHQHNZSB-SNVBAGLBSA-N 319.369 -0.165 0 50 DBAA CN1CCCN(CC(=O)NCCCN2CCC[C@H](O)C2)CC1 828627413 QWMCDWBEHDNQGF-HNNXBMFYSA-N 312.458 -0.413 0 50 DBAA CNC(=O)c1cc(=NC[C@@H]2CCN(S(C)(=O)=O)C2)cc[nH]1 892956458 RXJXSLFQXNSDFQ-JTQLQIEISA-N 312.395 -0.444 0 50 DBAA C[C@]1(O)CC2(CCN(C(=O)C3(C(N)=O)CC3)CC2)OC[C@@H]1O 1704333463 AHZGXCQHACLOGR-GWCFXTLKSA-N 312.366 -0.855 0 50 DBAA NC(=O)CN1CCC[C@@H](C(=O)N2CCC(C3(O)CC3)CC2)C1 1772813724 QRWFWGKEJIAPLK-GFCCVEGCSA-N 309.410 -0.053 0 50 DBAA O=C(c1c[nH]c(=O)cn1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13 1857719621 QZBSXXVIANKSNE-YGRLFVJLSA-N 304.306 -0.667 0 50 DBAA COc1ccc(C(=O)NCc2nc(C(N)=O)no2)c(OC)n1 220431867 JLFFZKCFSDUYBG-UHFFFAOYSA-N 307.266 -0.489 0 50 DBAA CO[C@]1(C(=O)NS(=O)(=O)c2c(N)noc2C)CCOC1 408476500 LVBXUMLMGDMNSR-SNVBAGLBSA-N 305.312 -0.824 0 50 DBAA Cc1nnnn1[C@H](C(=O)NCCn1cncn1)c1ccccc1 426661212 ITOSOXLRBFZVKA-ZDUSSCGKSA-N 312.337 -0.021 0 50 DBAA CC(C)O[C@H]1CN(C(=O)CN2C(=O)NC(C)(C)C2=O)C[C@@H]1O 584899683 JBNRXVZGHLNRCL-UWVGGRQHSA-N 313.354 -0.687 0 50 DBAA C[C@]1(C(=O)N2CCN(CC(F)(F)CO)CC2)CCC(=O)NC1 585126949 MAKLXKWRHNIVAE-ZDUSSCGKSA-N 319.352 -0.326 0 50 DBAA CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3ccncc3C)C2)C1 685942842 RJROSHJDZPSOBM-NSHDSACASA-N 316.361 -0.191 0 50 DBAA Cc1ccc([C@H](O)CNC(=O)c2cc(=O)n(C)c(=O)n2C)cc1 952871851 FBJUWWKHWDLHGP-CYBMUJFWSA-N 317.345 -0.144 0 50 DBAA O=C1CO[C@]2(CCN(C(=O)CCN3CCCCCC3=O)C2)CN1 1772817861 YDKFYIHOJISDRV-MRXNPFEDSA-N 323.393 -0.103 0 50 DBAA CNC(=O)[C@H]1CN(S(=O)(=O)[C@@]2(COC)C[C@@H]2C)CCO1 1775987244 SMRDBIXLXTZDLM-HOSYDEDBSA-N 306.384 -0.812 0 50 DBAA CN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1=O 19145717 PWGJEUOAXNQTJJ-UHFFFAOYSA-N 300.318 -0.303 0 50 DBAA CN(C)CCN1CCN(Cc2nnc([C@H]3C[C@@H](N)C3)n2C)CC1 243957150 CGQFBUVCFAOZET-OKILXGFUSA-N 321.473 -0.301 0 50 DBAA Cc1nc(S(=O)(=O)N2CC[C@H]3OCCN(C)[C@@H]3C2)cn1C 253394464 IBFKPNOPMFTUKP-VXGBXAGGSA-N 314.411 -0.178 0 50 DBAA CNS(=O)(=O)N1CCN(S(=O)(=O)c2ccco2)CC1 283633337 WXWZGCKGHXXGRT-UHFFFAOYSA-N 309.369 -0.950 0 50 DBAA CCOC[C@H](O)CN1CCC([C@H](O)C(=O)NC2CC2)CC1 299747776 DZXBVWTVRTVJLV-KGLIPLIRSA-N 300.399 -0.265 0 50 DBAA Cc1nn(C)c(Cl)c1S(=O)(=O)NC[C@H](O)CN(C)C 534672996 YBSLPDRFEJTGEB-QMMMGPOBSA-N 310.807 -0.417 0 50 DBAA CCS(=O)(=O)NC[C@@H](C)NCCc1nc(C)cc(O)n1 823412684 CXTVASJAHFNJES-SNVBAGLBSA-N 302.400 -0.049 0 50 DBAA CCOCC(=O)N1CCC(C(=O)N2C[C@H](O)[C@@H](F)C2)CC1 1615751229 HQPFLLDTDWBORK-RYUDHWBXSA-N 302.346 -0.197 0 50 DBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1c(C)nn2ncccc12 1775977559 HSACBMNCIAMIPA-MWLCHTKSSA-N 324.362 -0.420 0 50 DBAA COC(=O)c1ccc(C(=O)N[C@H]2CCO[C@H](CO)[C@H]2O)cc1 1857668395 AKDBKSCWYFIRHC-XQQFMLRXSA-N 309.318 -0.286 0 50 DBAA C[C@@H]1C(=O)N(C2CC2)Cc2nnc(CN(C)S(C)(=O)=O)n21 2356141216 YJOBLWZCZNHZPE-MRVPVSSYSA-N 313.383 -0.265 0 50 DBAA COc1ccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)cc1 36122893 CQMKTJFLOAWHML-UHFFFAOYSA-N 313.379 -0.513 0 50 DBAA CN(C)C[C@@]1(O)CCN(C(=O)c2n[nH]c3c2CN(C)CC3)C1 72149767 GYUSGYJRSBHKPZ-HNNXBMFYSA-N 307.398 -0.464 0 50 DBAA C[C@@H]1C[C@@H](NC(=O)Cn2cnnn2)C(=O)N1c1ccccc1 172779765 QLKQGVVBIBOZBZ-ZYHUDNBSSA-N 300.322 -0.017 0 50 DBAA C[C@@H]1CCCN1S(=O)(=O)N1CCN(C(=O)CN(C)C)CC1 184902724 AWWGMTUNHWGXBV-GFCCVEGCSA-N 318.443 -0.579 0 50 DBAA OC[C@H](O)[C@@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O 252444102 OJYGBLRPYBAHRT-YQHQLQMSSA-N 309.529 -0.463 0 50 DBAA endogenous,in-man CC(C)(NS(C)(=O)=O)C(=O)N1CCN(C2CC2)C(=O)C1 331552788 XBBKJJUSNGPKMK-UHFFFAOYSA-N 303.384 -0.853 0 50 DBAA CN1CCN(C(=O)CCN2CCC[C@@H](N3CCOCC3)C2)CC1 408523575 LJKUGKZXICYUPN-MRXNPFEDSA-N 324.469 -0.053 0 50 DBAA Cc1c(S(=O)(=O)N2CCN(C)[C@H](CCO)C2)cnn1C 670469135 CBZVQYLMCVXQCH-LLVKDONJSA-N 302.400 -0.584 0 50 DBAA COc1cc(S(=O)(=O)N2CCN(C)C[C@H]2CO)sn1 717792034 JIGKDJQPUDFXAJ-QMMMGPOBSA-N 307.397 -0.551 0 50 DBAA COC[C@H]1[C@H](NS(=O)(=O)c2cnn(C)c2)[C@H]2CCO[C@H]21 1565513803 KTTQOMVBXYLPFR-WRWGMCAJSA-N 301.368 -0.252 0 50 DBAA Cc1cn(CC(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)c(=O)nc1O 1775983151 IFYILKZSTZCWMG-MNOVXSKESA-N 320.349 -0.806 0 50 DBAA O=C1NC(=O)[C@](CNC(=O)C2(C(=O)O)CC2)(c2ccccc2)N1 1875346000 PIIMMYOUPLBVTL-HNNXBMFYSA-N 317.301 -0.298 0 50 DBAA C=CC(=O)N(C)CC(=O)NC[C@H]1CCCN1S(=O)(=O)CC 1875380423 ONVRSDDHPHKXFF-LLVKDONJSA-N 317.411 -0.439 0 50 DBAA CN1CCN(CC(=O)N2CCOCC2)C[C@]12CCNC(=O)CC2 92062423 DIYZEJRSCWFCBI-INIZCTEOSA-N 324.425 -0.869 0 50 DBAA COc1cccc(C(=O)NCC(=O)N2CCOC[C@H]2C(=O)O)c1 262830902 XPYFBRZJAJMOJQ-LBPRGKRZSA-N 322.317 -0.263 0 50 DBAA Cc1nnnn1[C@@H](C(=O)NCCn1cncn1)c1ccccc1 426661211 ITOSOXLRBFZVKA-CYBMUJFWSA-N 312.337 -0.021 0 50 DBAA C=CC(=O)N(C)CC(=O)NCCS(=O)(=O)N1CCCC1 888860169 BPSZACKWYDSUMH-UHFFFAOYSA-N 303.384 -0.827 0 50 DBAA CN1CCN(c2ccc(S(N)(=O)=O)cn2)C[C@]12CCOC2 1614923805 OTVQNBAAFKNPTQ-ZDUSSCGKSA-N 312.395 -0.360 0 50 DBAA Cc1nn2ncccc2c1C(=O)N1C[C@@H]2[C@@H](C1)C2(CO)CO 1772710370 QESCMGXSCSHOLP-GHMZBOCLSA-N 302.334 -0.289 0 50 DBAA O=C1c2ccccc2[C@@]2(O)Oc3c(oc(CO)cc3=O)[C@@]12O 1772715378 DOGCJNBVFLZYNX-LSDHHAIUSA-N 302.238 -0.246 0 50 DBAA COc1ccc(CN2C(=O)C34CNCC3(CNC4)C2=O)cc1 1857531904 GVGFFBDCLJNSMA-UHFFFAOYSA-N 301.346 -0.257 0 50 DBAA C[C@@H](O)CCN(C)C(=O)Cn1cc(C2(O)CCOCC2)nn1 1875317608 FNFYJKXEJFICOM-LLVKDONJSA-N 312.370 -0.495 0 50 DBAA CN1CCN(C(=O)c2cc(CN3CCOCC3)on2)CC1=O 67434902 ZMBYHHLZJSOSTP-UHFFFAOYSA-N 308.338 -0.579 0 50 DBAA CC(=O)N[C@@H]1[C@H](Sc2ccccc2)O[C@H](CO)[C@@H](O)[C@H]1O 239046427 FRBANKZKTRTKBB-BJJPWKGXSA-N 313.375 -0.278 0 50 DBAA CN(C)C(=O)CN1CCCN(C(=O)CCc2ccnn2C)CC1 426701521 YWBNLPDXNLWCAM-UHFFFAOYSA-N 321.425 -0.025 0 50 DBAA Cc1nnnn1-c1ccc(CC(=O)N[C@H]2CNCC[C@H]2O)cc1 534662726 DYRXZIUDFAMYBO-UONOGXRCSA-N 316.365 -0.648 0 50 DBAA C=CC(=O)N1C[C@@H](NC(=O)C2(S(N)(=O)=O)CC2)C[C@H]1C 1875388178 PKFOQRZTIUGRTK-BDAKNGLRSA-N 301.368 -0.901 0 50 DBAA C[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(Cc3cccc(F)c3)CCN2C1=O 14536369 UGTFHIKUAFFQDR-HONMWMINSA-N 321.352 -0.282 0 50 DBAA O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1cnc[nH]1 34235449 JTUCKVICLZLKIS-OLZOCXBDSA-N 300.318 -0.116 0 50 DBAA CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCn1nc(C)c(C)c1C 67588911 IRQNGVAWFAXYIE-STQMWFEESA-N 307.398 -0.127 0 50 DBAA CN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(Cc1nccn1C)C2 216507005 RYVBTJYBHCSUIH-OLZOCXBDSA-N 319.409 -0.069 0 50 DBAA COc1ccc([C@@H](N)CC(=O)NCc2nc(N)n[nH]2)cc1OC 584886286 GJJCASRKBOGVMG-VIFPVBQESA-N 320.353 0.110 0 50 DBAA O=C(CCc1n[nH]c2c1CCCC2)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857675363 VBBHQSFVNJPCGQ-RRCSTGOVSA-N 321.377 -0.136 0 50 DBAA COC(=O)Nc1ccc(S(=O)(=O)N(CCO)CCO)cc1 285127 WLYDTFVYVOJPHV-UHFFFAOYSA-N 318.351 -0.160 0 50 DBAA O=CN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1 290753 DILWGHDSFVVDKW-UHFFFAOYSA-N 315.329 -0.027 0 50 DBAA Cn1cc2ncn(CCN3CCC[C@@H](C(N)=O)C3)c(=O)c2n1 72153272 DOICJLZELIJCKE-SNVBAGLBSA-N 304.354 -0.673 0 50 DBAA CN1CCC[C@@H]1C(=O)N1CCN(C(=O)c2cc[nH]c(=O)c2)CC1 152827672 YTBSZWBNNFWKCY-CYBMUJFWSA-N 318.377 -0.247 0 50 DBAA CCCn1[nH]ccc1=NC(=O)CN1CCN(CCOC)CC1 252474331 BCBPDDJQLLYWGI-UHFFFAOYSA-N 309.414 -0.083 0 50 DBAA O=C(O)[C@H]1CCCCN1C(=O)CCN1CCCS1(=O)=O 262507536 AHZDHTSXDSIRCJ-SNVBAGLBSA-N 304.368 -0.122 0 50 DBAA Cc1ccnc(NCCNC(=O)[C@@H]2CCC(=O)NC(=O)N2)c1 426380355 JLLYDLGGJPNGPV-JTQLQIEISA-N 305.338 -0.094 0 50 DBAA Cc1cc(C)c2nonc2c1S(=O)(=O)N[C@@H]1CNC[C@H]1O 534665466 FQQFVPIKUPQQQP-RKDXNWHRSA-N 312.351 -0.549 0 50 DBAA CN1C(=O)COc2ccc(NC(=O)N[C@@H]3CNCC[C@H]3O)cc21 534676855 FZHNIXYPXNFNTP-ZYHUDNBSSA-N 320.349 -0.114 0 50 DBAA Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)Cn2ccccc2=O)cn1 862926476 LYGLSIPIKIABPI-QWHCGFSZSA-N 318.333 -0.456 0 50 DBAA Cc1c(C(=O)O)cccc1S(=O)(=O)N[C@@H](C(=O)O)[C@@H](C)O 1614691831 MQDGGGGVXYXFLI-GMSGAONNSA-N 317.319 -0.194 0 50 DBAA CC(=O)NCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCNCC2 67955795 SYWUSTKNFHNUTF-LBPRGKRZSA-N 322.413 -0.237 0 50 DBAA COc1ccc(CN2CCNC(=O)[C@H]2CC(N)=O)c(OC)c1 72153330 RYEJHSGVZDFCNL-GFCCVEGCSA-N 307.350 -0.120 0 50 DBAA CC1(C)O[C@@H]2[C@@H](CN)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 85221271 RGJLVQRLOVOJRF-WOUKDFQISA-N 306.326 -0.215 0 50 DBAA in-vitro CN(C)c1ccc(C(=O)NCCN(C)S(C)(=O)=O)cn1 97413232 YHHQWVOXZGDDQH-UHFFFAOYSA-N 300.384 -0.231 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCO[C@@H](c2cccnc2)C1 219448345 YKFYJZXEMUFZLL-LLVKDONJSA-N 304.306 -0.467 0 50 DBAA CCN1C(=O)[C@H]2CN(c3ccnc(C(N)=O)c3)CCN2C1=O 364222377 XNXHHXAMFDGJKT-LLVKDONJSA-N 303.322 -0.347 0 50 DBAA CC(C)CN1C[C@H](C(=O)NCCc2nc(N)n[nH]2)CCC1=O 426444869 DNILSYXSHQQPRV-SNVBAGLBSA-N 308.386 -0.060 0 50 DBAA COCCn1cnnc1[C@@H](C)NS(=O)(=O)c1cnn(C)c1 824463845 FBDPXGPWIDADRS-SECBINFHSA-N 314.371 -0.303 0 50 DBAA C[C@@H]1CC[C@H](C(=O)O)N1C(=O)Cn1[nH]cc2c(=O)ncnc1-2 846713408 OGFLHDGDXYOLFJ-VXNVDRBHSA-N 305.294 -0.465 0 50 DBAA O=S(=O)(NC[C@H](CO)Cc1ccccc1)N1CCNCC1 923616603 MABRUHGOYKBSJA-CQSZACIVSA-N 313.423 -0.423 0 50 DBAA Cn1cnc(S(=O)(=O)N[C@]2(CC(=O)O)CCCOC2)c1 1610611575 YXDWTDDFYBUHDX-NSHDSACASA-N 303.340 -0.278 0 50 DBAA Cc1cnn(C)c1S(=O)(=O)N1CCO[C@H]2COCC[C@H]21 1615606019 ORZKNZOUCYQHBM-MNOVXSKESA-N 301.368 -0.093 0 50 DBAA O=C(N=c1[nH]oc2c1COCC2)C(=O)N1C[C@@H]2C[C@H]1[C@H]1C[C@H]12 1875300647 LUYASONDJDZYBR-KBIXCLLPSA-N 303.318 -0.026 0 50 DBAA O=C(Cn1ncc2ccccc2c1=O)N[C@H]1C=CS(=O)(=O)C1 91586097 OIJMQVGMRGERCR-NSHDSACASA-N 319.342 -0.177 0 50 DBAA O=C1CC[C@H](NC(=O)C2CN(C(=O)C3CCCCC3)C2)C(=O)N1 333642205 IYJUPZMGGJZNBH-LBPRGKRZSA-N 321.377 -0.054 0 50 DBAA Cc1nn(C(C)C)c(C)c1S(=O)(=O)N[C@@H]1CNC[C@H]1O 534632406 WUCMIXCYIZGSDB-GHMZBOCLSA-N 302.400 -0.308 0 50 DBAA C=CC(=O)N(CC)CC(=O)N1CCN(C2CC2)[C@@H](C(N)=O)C1 1875367129 MNBLHHAARWKBIW-GFCCVEGCSA-N 308.382 -0.819 0 50 DBAA CNC(=O)C[C@@H]1CN(C(=O)NCCCn2cc(C)cn2)C[C@H]1O 1875400916 CHXJGYCZGPUJGW-CHWSQXEVSA-N 323.397 -0.280 0 50 DBAA COCCn1cnnc1[C@@H](C)NC(=O)c1nc(OC)n(C)n1 2100556390 LYMRDSHVRCOJAR-MRVPVSSYSA-N 309.330 -0.447 0 50 DBAA Cc1nc(N)sc1CC(=O)N1CCn2c(C(N)=O)cnc2C1 67725607 UZRHZCSDJAYFBN-UHFFFAOYSA-N 320.378 -0.086 0 50 DBAA Cc1nn(CC(=O)N2CC(O)C2)c(=O)n1CCc1ccccc1 77458315 IZRYWNPYUGVLMT-UHFFFAOYSA-N 316.361 -0.201 0 50 DBAA O=C(O)C1CCN(C(=O)Cn2nc3ccccn3c2=O)CC1 238024306 FWXMLAHGPCPKBY-UHFFFAOYSA-N 304.306 -0.181 0 50 DBAA Cc1nc(O)c2c(n1)CN(C(=O)CCCn1cnnn1)CC2 299759726 QXJDCUBJPLVASY-UHFFFAOYSA-N 303.326 -0.158 0 50 DBAA CS(=O)(=O)NCCC(=O)N1CCN(C(=O)C2CCC2)CC1 584897214 IOKDGCIJKKUVBW-UHFFFAOYSA-N 317.411 -0.603 0 50 DBAA CN(CC1(O)CCOCC1)C(=O)[C@H]1CCc2nnn(C)c2C1 1647198784 QRIDFTUNHGKYQI-NSHDSACASA-N 308.382 -0.080 0 50 DBAA CN(C)C1=NC2(CCN(C[C@H]3CCC(=O)N(C)C3)CC2)C(=O)N1 1775978244 DMRQLVXASCZSCT-LBPRGKRZSA-N 321.425 -0.263 0 50 DBAA CN1C[C@H](CN2CCC(NS(C)(=O)=O)CC2)CCC1=O 1775979804 ZCLMECTWBXMBMT-LLVKDONJSA-N 303.428 -0.132 0 50 DBAA COCC1(C(=O)N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)CCC1 65428631 GFSOKAFQRJDMGL-LLVKDONJSA-N 309.366 -0.686 0 50 DBAA O=C1NC(=O)[C@@H](CC(=O)N2CCC(c3ccncn3)CC2)N1 299761836 YPKZQHIZDXOLKU-LLVKDONJSA-N 303.322 -0.219 0 50 DBAA COC[C@]1(C)CN(C(=O)NCc2nc(N(C)C)n[nH]2)CCO1 637789777 ZBMVNNUEOQNHFJ-ZDUSSCGKSA-N 312.374 -0.182 0 50 DBAA CNC(=O)C[C@]1(O)CCCN(S(=O)(=O)c2ccco2)C1 643696412 SAWCWNNZIKRTBV-GFCCVEGCSA-N 302.352 -0.069 0 50 DBAA Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2ccn(C)c(=O)c2)cn1 862925565 LABBXMUFACMJHD-QWHCGFSZSA-N 318.333 -0.305 0 50 DBAA NC(=O)Cc1nc(-c2cccc3nn[nH]c23)n(CCCO)n1 1857678079 RSWCIPBGAIOQMZ-UHFFFAOYSA-N 301.310 -0.373 0 50 DBAA Cn1c(CO)nnc1C1CCN(C[C@H](O)C2CCNCC2)CC1 1857679731 RWNPQXLEGWRFML-AWEZNQCLSA-N 323.441 -0.153 0 50 DBAA CC[C@@]12COC(=O)N1CCN(C(=O)CCn1nnnc1C)C2 1857682789 SFDUQLQNGXFHNV-CYBMUJFWSA-N 308.342 -0.185 0 50 DBAA CCC[C@@]1(CO)CN(CC(=O)N=c2ccn(C)[nH]2)CC[C@@H]1O 1857737305 GVFWTINUEQEDOO-WFASDCNBSA-N 310.398 -0.374 0 50 DBAA Cn1cnc2cc(C(=O)N3C[C@@H]4CNC(=O)[C@@H]4C3)ccc2c1=O 2356164250 LHNQSWXBYAPTSO-CMPLNLGQSA-N 312.329 -0.249 0 50 DBAA COCCn1cc(NC(=O)NC[C@@H]2CN3CCN2CC3)cn1 178997232 QMQVTPLYULRBKE-CYBMUJFWSA-N 308.386 -0.349 0 50 DBAA CS(=O)(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 380359104 HNXPUVDFPZQREY-JTQLQIEISA-N 300.336 -0.652 0 50 DBAA O=C(Cn1ccc([C@@H]2CCCNC2)n1)NCCn1ccnn1 426465499 UCBIFTSPLUFYRO-GFCCVEGCSA-N 303.370 -0.242 0 50 DBAA CC(C)n1cc(C(C)(C)NC(=O)Cn2ncn(C)c2=O)nn1 1615546771 DNSZIFDQLKLNTG-UHFFFAOYSA-N 307.358 -0.194 0 50 DBAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1cccn1C 1704312250 HIYDPEOPPRRHSV-QWRGUYRKSA-N 315.395 -0.339 0 50 DBAA CN1CC[C@@H]2CN(Cc3nc(O)c4cnn(C)c4n3)C[C@@H]2C1=O 1775979784 YTYFBMAQOFCODH-KOLCDFICSA-N 316.365 -0.021 0 50 DBAA CC(O[N@]1CC1(C(F)(F)F)C(F)(F)F)(C(N)=O)C(N)=O 1857524838 LOTLOGCQOPQNGA-QGZVFWFLSA-N 309.166 -0.174 0 50 DBAA O=C(c1cnc2n1CCOC2)N1CCO[C@H](c2nc(=O)o[nH]2)C1 2325821815 CSEWMVMBBREJFU-VIFPVBQESA-N 321.293 -0.697 0 50 DBAA CN1CCc2nc(CNC(=O)[C@@H]3CN(C)CC[C@@H]3O)ncc2C1 2356138547 LZVVTXUKFYEWAH-OCCSQVGLSA-N 319.409 -0.607 0 50 DBAA Cn1nnnc1[C@H]1CN(C(=O)c2cccc3ncnn23)CCO1 2356144413 WNRAKZMFDYZUOR-SNVBAGLBSA-N 314.309 -0.534 0 50 DBAA CO[C@H]1[C@H](NC(=O)c2ccccc2)[C@H](OC)O[C@@H]1[C@H](O)CO 1107718 LVPAHMMAVYGZDM-GEJOOGBSSA-N 311.334 -0.476 0 50 DBAA CCN1C(=O)[C@@H]2[C@H](C(=O)OC)N[C@H](c3nccn3C)[C@@H]2C1=O 65536649 LAJAHDYPLKMKKD-XFWSIPNHSA-N 306.322 -0.773 0 50 DBAA C[C@H]1CN([C@@H](C)C(=O)NCCn2nc(O)ccc2=O)C[C@@H](C)O1 71759486 YUUMTSKKHZPCNU-TUAOUCFPSA-N 324.381 -0.437 0 50 DBAA COc1ncc(CN2CCN[C@@H](C(=O)N3CCCC3)C2)cn1 72172488 OCXAGIBRAXUTKN-CYBMUJFWSA-N 305.382 -0.119 0 50 DBAA CN(CCNC(=O)c1ccc(-n2cnnc2)nc1)S(C)(=O)=O 97744996 RRMXEPJSPYYMSZ-UHFFFAOYSA-N 324.366 -0.717 0 50 DBAA CN(C)CCN1CC(=O)Nc2cc(-c3nn[nH]n3)ccc2C1=O 584897242 ZXRJIRMBJUCQAL-UHFFFAOYSA-N 315.337 -0.177 0 50 DBAA CC(C)n1cnnc1[C@@H](C)NC(=O)CCNS(C)(=O)=O 827999785 QVBRYRPXNCXXCJ-SECBINFHSA-N 303.388 -0.025 0 50 DBAA CC(=O)N1CCO[C@@H](C(=O)N=c2nc[nH]n2-c2ccccc2)C1 903801098 LABSPRGWDLRUQP-CYBMUJFWSA-N 315.333 -0.125 0 50 DBAA Cn1cccc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 1647075152 IUIAVZQFZMVSRB-LBPRGKRZSA-N 311.407 -0.030 0 50 DBAA O=C(Cc1cn2ccsc2n1)N[C@H]1CCO[C@H](CO)[C@H]1O 1857732338 MHUPFTLTHURFAP-UMNHJUIQSA-N 311.363 -0.435 0 50 DBAA CC(C)[C@H](CNC(=O)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1)ON 1875344279 AQUBQVGWDCBYKK-AVGNSLFASA-N 322.365 -0.012 0 50 DBAA O=C(CCc1ccc(O)nn1)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 2100483518 BADZSYKWDQFUOH-GXSJLCMTSA-N 311.363 -0.240 0 50 DBAA COc1cc(C(=O)NC[C@@H]2CN(C(C)=O)CCO2)nc(OC)n1 67691483 HVQVVJWSYDPCED-SNVBAGLBSA-N 324.337 -0.529 0 50 DBAA Cc1nn2cc(CCNC[C@@]3(O)CNCCOC3)nc2s1 77376987 YOMGGYCSOVGDEW-CYBMUJFWSA-N 311.411 -0.418 0 50 DBAA Cc1nc2c(c(=O)[nH]1)CN(C(=O)[C@@H]1CCCN(CC(N)=O)C1)C2 91494598 SRDYBQUDMQNCAC-SNVBAGLBSA-N 319.365 -0.882 0 50 DBAA O[C@@H](CN1CCOCC1)CN1CCC[C@@H](Cn2cncn2)C1 229514954 NHHFSWNRXCAQPP-CABCVRRESA-N 309.414 -0.317 0 50 DBAA CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)CCOCC3CC3)C2)C1 685942128 LKIILHPSGQZWKJ-GFCCVEGCSA-N 323.393 -0.392 0 50 DBAA CN(C[C@H](O)CN1CCCC[C@@H]1CNC(=O)CCN)C1CC1 952876555 BABHPHWXDKUHNZ-CABCVRRESA-N 312.458 -0.239 0 50 DBAA O=C(CN1CCCC2(CC2)S1(=O)=O)N[C@@]12COC[C@@H]1C2 1361629992 BPZFNVZTVOMEKT-GWCFXTLKSA-N 300.380 -0.150 0 50 DBAA NC(=O)c1ccccc1OCC(=O)N1C[C@H]2[C@@H](C1)C2(CO)CO 1772808213 JCTFIWXQNGAQIL-TXEJJXNPSA-N 320.345 -0.777 0 50 DBAA Cc1nc[nH]c1CC(=O)N1CC[C@@H](O)[C@@]2(CCCNC2=O)C1 1857690721 QEZLXWDNABGUKZ-IUODEOHRSA-N 306.366 -0.250 0 50 DBAA Cc1nsnc1C(=O)N1CC[C@@H](O)[C@@]2(CCCNC2=O)C1 1857691660 VDCKQZVOAOBLSI-NOZJJQNGSA-N 310.379 -0.050 0 50 DBAA COc1cc(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)ncn1 2100482860 DDPMTCWYWVMVPU-SECBINFHSA-N 314.367 -0.457 0 50 DBAA Cn1cccc(NC(=O)NC[C@@H]2C[C@H]3C[C@@H]2[C@H](O)[C@@H]3O)c1=O 2325873531 KRADMPNUVAYUFP-STXZSOOUSA-N 307.350 -0.115 0 50 DBAA COc1ccc(CN2CCNC(=O)[C@H]2CC(N)=O)cc1OC 72131013 UCXKEIGEHGUKGQ-LLVKDONJSA-N 307.350 -0.120 0 50 DBAA Cc1nnnn1-c1ccc(CC(=O)N2CCOC[C@H](O)C2)cc1 77287977 JBOJOMDBODFOFQ-CQSZACIVSA-N 317.349 -0.267 0 50 DBAA O=C1C[C@@H](C(=O)O)C2(CCN(C(=O)CCc3cn[nH]c3)CC2)N1 91390874 JAUWBIBQWBKQPW-NSHDSACASA-N 320.349 -0.076 0 50 DBAA O=C(Cc1cc(=O)[nH][nH]c1=O)N1CCC[C@H](c2ccn[nH]2)C1 215802049 CRHRNMZJYVNUTQ-VIFPVBQESA-N 303.322 -0.265 0 50 DBAA C[C@@H](Cc1cnccn1)NC(=O)Cc1c[nH]c(=O)n(C)c1=O 215960747 HDHJWHOUYQPPAF-VIFPVBQESA-N 303.322 -0.847 0 50 DBAA C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCC(=O)O)C1=O 269125028 JCEFMYMDXZEASJ-CQSZACIVSA-N 323.280 -0.207 0 50 DBAA CN1C(=O)CC[C@H]1C(=O)N1CCC[C@](O)(Cn2ccnn2)C1 329166258 HQOIAJBVWXBGLF-SMDDNHRTSA-N 307.354 -0.748 0 50 DBAA CN1CCC[C@H]1C(=O)N[C@@H]1COC[C@@H]1NC(=O)[C@@H]1CCCN1C 888041349 DOPNUDQMPSCGTF-CRWXNKLISA-N 324.425 -0.825 0 50 DBAA Cn1ccnc1CCC(=O)N1CC[C@H](CCNCC(N)=O)C1 1280129587 YDSAEITWTFFFGK-LBPRGKRZSA-N 307.398 -0.334 0 50 DBAA CN(C)C(=O)O[C@@H]1CCN(C(=O)[C@@H](O)[C@@H]2COC(C)(C)O2)C1 1875272821 RWJIHHITMRUBNZ-VWYCJHECSA-N 316.354 -0.202 0 50 DBAA COCc1nc(C(=O)NC[C@]2(CO)COC[C@@H](C)N2C)co1 1875402607 IQZRQPDGTGZTCQ-YGRLFVJLSA-N 313.354 -0.368 0 50 DBAA O=S1(=O)C[C@@H](O)[C@@H](NNC(=S)Nc2ccccc2)C1 4982300 RBAKDQSYVJNMMK-VHSXEESVSA-N 301.393 -0.365 0 50 DBAA CNC(=O)[C@@H]1C[C@@H](N)CN1S(=O)(=O)c1ccccc1OC 67833712 ZZPDBCLFFJGHCN-ZJUUUORDSA-N 313.379 -0.469 0 50 DBAA Cc1cc(NC(=O)CCNC(=O)[C@@H]2CNCC(=O)N2)ccc1F 71763268 LNLTUWAEIOYALI-LBPRGKRZSA-N 322.340 -0.333 0 50 DBAA Cc1cc(C)n(CCNC(=O)Cn2nc(C)cc2N)c(=O)n1 221279896 AIZLJRVHCHGQRT-UHFFFAOYSA-N 304.354 -0.236 0 50 DBAA C[C@H](NC(=O)NC(C(N)=O)C(N)=O)[C@H]1C[C@H]1c1ccccc1 239761003 CJDZZPMTOMURDY-GDPRMGEGSA-N 304.350 -0.183 0 50 DBAA Cc1cc(NC(=O)CN2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)n(C)n1 329205286 XUIADVJADMVAHZ-WDEREUQCSA-N 312.395 -0.214 0 50 DBAA CN1CCC[C@H]1C(=O)NCC1(NC(=O)[C@H]2CCCN2C)CC1 333724269 OKXJNTWEEOYKLW-QWHCGFSZSA-N 308.426 -0.060 0 50 DBAA CC[C@H](C)[C@@H](C(=O)NC[C@@H]1CCS(=O)(=O)C1)n1cnnn1 604418836 KJOXFLCRRLURJA-DCAQKATOSA-N 315.399 -0.189 0 50 DBAA NCCN(Cc1ccccc1)S(=O)(=O)C[C@@H]1CNCCO1 630092190 CCAQKXQVLIAARH-AWEZNQCLSA-N 313.423 -0.235 0 50 DBAA Cc1cc(C[C@@H]2CN(C(=O)CN3CCCC3=O)C[C@H]2O)on1 1704347889 QABYARZKJKPFIB-DGCLKSJQSA-N 307.350 -0.033 0 50 DBAA Cc1cccn2cc(C(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)nc12 1875245699 MNPBCFJQAUVVNR-FDYHWXHSSA-N 303.318 -0.100 0 50 DBAA O=C(c1ccccc1CN1CCOCC1)N1CCNC[C@H](O)C1 1875276626 JTZCTKBSGGORRI-HNNXBMFYSA-N 319.405 -0.075 0 50 DBAA CS(=O)(=O)NCCC(=O)NCCc1cn2ccccc2n1 42494337 OIZFGTBMUZPMPP-UHFFFAOYSA-N 310.379 -0.068 0 50 DBAA NCCN1C(=O)CC[C@H]2CN(C(=O)C3(C(N)=O)CC3)CC[C@H]21 72480968 VRMBINMFULWBMI-WDEREUQCSA-N 308.382 -0.950 0 50 DBAA O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1CCOC[C@H](O)C1 77470857 YIEUZVUNSDJMKI-GFCCVEGCSA-N 321.312 -0.301 0 50 DBAA O=C(CN1C(=O)CNC1=O)N1CCOc2ccc(CO)cc2C1 91636559 CKTLTQFYUXYEKI-UHFFFAOYSA-N 319.317 -0.548 0 50 DBAA Cc1cccc(=O)n1CCC(=O)NCCN(C)S(C)(=O)=O 97259363 UVBYPTAISLCWCQ-UHFFFAOYSA-N 315.395 -0.446 0 50 DBAA CC(C)(C)n1ncn(CC(=O)NCCCN2CCCC2=O)c1=O 241338584 MCAZRDMJSVSSSW-UHFFFAOYSA-N 323.397 -0.072 0 50 DBAA Cc1nc2c(c(=O)n1C)CN(CC(=O)Nc1ccn(C)n1)C2 244575005 CVBCQXAYDZXNFL-UHFFFAOYSA-N 302.338 -0.223 0 50 DBAA C[C@@H]1CN(C(=O)CNc2ccccc2C(N)=O)CC(=O)N1C 289598903 WKTDVGYXFMZYKC-SNVBAGLBSA-N 304.350 -0.114 0 50 DBAA CN(C)CCN1CCN(C(=O)[C@H]2CC23CCNCC3)CCC1=O 534672375 JYRADIXIWSBRFN-CQSZACIVSA-N 322.453 -0.001 0 50 DBAA CC(C)NS(=O)(=O)N1CCN(CCO[C@@H]2CCOC2)CC1 930344347 PYGZRPYSRSKEPA-CYBMUJFWSA-N 321.443 -0.348 0 50 DBAA O=C(N[C@H]1CCOC[C@@H]1O)c1ccc2c(c1)ncn2CCO 1565506895 YUSAHBYSMKAPJP-FZMZJTMJSA-N 305.334 -0.092 0 50 DBAA Cn1cc(OCC(=O)N[C@@H]2C[C@H](Cn3ccnc3)C[C@H]2O)cn1 1875403065 PEJMGNAPXUWBFL-IACUBPJLSA-N 319.365 -0.049 0 50 DBAA CCC[C@@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 117341 PHUBMVSGNRNVAN-SECBINFHSA-N 307.354 -0.262 0 50 DBAA biogenic O=C(O)[C@@H]1CN(S(=O)(=O)c2cccc3c2OCO3)CCO1 578116859 LQYIEFKLWQAMTF-VIFPVBQESA-N 315.303 -0.111 0 50 DBAA N=C1NC(=O)C2(CCN(C(=O)[C@H](O)C3CCCCC3)CC2)N1 584890170 UTPKABHODSUBIU-LLVKDONJSA-N 308.382 -0.057 0 50 DBAA Cc1nccc(N2CCN(C(=O)[C@H]3CCN(C)C3=O)CC2)n1 681360379 BFEATXRNAPSNKN-LBPRGKRZSA-N 303.366 -0.088 0 50 DBAA CNS(=O)(=O)[C@H]1CCN(C(=O)CNCC(F)(F)F)C1 366652445 JUUHCQSXLHFMMQ-ZETCQYMHSA-N 303.306 -0.712 0 50 DBAA CCn1nc(C)c(C(=O)N[C@H]2COC[C@H]2Oc2cnn(C)c2)n1 888093584 ILHVOUVVIWQKEX-NWDGAFQWSA-N 320.353 -0.084 0 50 DBAA Cc1cc(S(=O)(=O)N2CC[C@]3(CNC(=O)CO3)C2)n(C)n1 1772805267 KJYBYCONSVQRNT-LBPRGKRZSA-N 314.367 -0.992 0 50 DBAA CCN1CCC[C@H](N2CC(NC(=O)Cc3cnnn3C)C2)C1=O 1775961966 KQHOKIAUGITDGE-ZDUSSCGKSA-N 320.397 -0.831 0 50 DBAA NCc1cn(-c2cccc(CNC(=O)N[C@H]3CCNC3)c2)nn1 1875335612 YJJJMLOOVNKQNP-LBPRGKRZSA-N 315.381 -0.113 0 50 DBAA