smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(NCCOCCOCC(=O)O)=C1C(=O)CC(C)(C)CC1=O 104840859 IJFYMTBNOYPXHZ-UHFFFAOYSA-N 327.377 0.926 30 50 ECEA COc1nc2ccn(CCCN3CCNC(=O)C3)c(=O)c2cc1C#N 67852407 JTWDKBBLPOXCTP-UHFFFAOYSA-N 341.371 0.099 30 50 ECEA CC(C)C(=O)N1CCCN(S(=O)(=O)N(C)C[C@H](C)C#N)CC1 241515661 OGTZIGAXQDYJHK-CYBMUJFWSA-N 330.454 0.513 30 50 ECEA COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1 1164050 RQBQDQGFRYROBZ-DJKKODMXSA-N 345.359 0.407 30 50 ECEA N#Cc1ccc(OCC(=O)N2CCO[C@@H](Cn3ccnn3)C2)cc1 602186169 FERUSHHSZKELPJ-OAHLLOKOSA-N 327.344 0.456 30 50 ECEA C#CCNS(=O)(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 871596650 ZITRQCUSVJDUDD-UHFFFAOYSA-N 335.429 0.207 30 50 ECEA CO[C@@H]1C[C@H](CNC(=O)C#CC(C)(C)C)N(c2cc(N)ncn2)C1 952887032 IQCGPFUYXUJSJW-CHWSQXEVSA-N 331.420 0.818 30 50 ECEA C[C@H]1C(=O)NCCN1/C(O)=N/Cc1cccc(NS(C)(=O)=O)c1 330658798 SNURXRZYCFZCKH-JTQLQIEISA-N 340.405 0.292 30 50 ECEA CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O 70665847 CTRCWYGGVOETGG-WRQOLXDDSA-N 347.452 0.697 30 50 ECEA biogenic C#CCCC1(CCC(=O)N2CCC(O)(c3cnnn3C)CC2)N=N1 2325899935 FHHXCTDUFQJWSW-UHFFFAOYSA-N 330.392 0.981 30 50 ECEA C=C(C)CN(CC)C(=O)Cn1nnnc1CN1C[C@H](C)O[C@H](C)C1 20451979 NPYSCXCMFFHPET-OKILXGFUSA-N 336.440 0.707 30 50 ECEA Cn1cc(/C=N/Nc2cc(C(=O)O)ccc2Cl)c(=O)n(C)c1=O 170630737 GZRPAEGSAYVZRA-OMCISZLKSA-N 336.735 0.882 30 50 ECEA CC(C)CO[C@@H]1CCN(/C(O)=N/CCN2CCCS2(=O)=O)C1 330944178 FIBBEWLEKBZBQY-CYBMUJFWSA-N 333.454 0.683 30 50 ECEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)c3cc(CC)nn3C)C[C@@H]2C1=O 216814635 CXIVWRPGEGMCJE-PXAZEXFGSA-N 346.387 0.154 30 50 ECEA C#CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 13739070 LEXLPSUMOZUHGA-UHFFFAOYSA-N 342.330 0.633 30 50 ECEA C[C@H](C(=O)N1CCOCC1)N1CC[C@@H](CNc2ccc(C#N)cn2)C1 222200572 UCPDMSKQBCJBPZ-ZBFHGGJFSA-N 343.431 0.934 30 50 ECEA C=CCN1C[C@@H](C(=O)N2CCN(c3ncccc3C#N)CC2)CC1=O 19222176 PYYVUABJXNGWRY-HNNXBMFYSA-N 339.399 0.636 30 50 ECEA N#CCc1cccc(C(=O)N2CCN([C@]3(C(=O)O)CCOC3)CC2)c1 886077558 JFHMWMVHGRGZOV-GOSISDBHSA-N 343.383 0.754 30 50 ECEA CN1CC(N2C[C@H](C(=O)NCc3ccc(C#N)c(F)c3)CC2=O)C1 952887441 GGXTZSAWLGVABW-CYBMUJFWSA-N 330.363 0.476 30 50 ECEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)c3ccnn3CCC)C[C@@H]2C1=O 216935771 ISFXRJAVSBCIKW-PXAZEXFGSA-N 346.387 0.464 30 50 ECEA C#CCN(CC#C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1OC 225779885 VAPDHJHNXALYNP-UHFFFAOYSA-N 341.410 0.356 30 50 ECEA N#Cc1cccc(CN[C@H]2CCCN(CCN3CCOCC3)C2=O)c1 369977346 ZBPPBGPMVDYBQP-SFHVURJKSA-N 342.443 0.971 30 50 ECEA CN1CC[C@]2(CCC1=O)CN(C(=O)C1(C#N)CCOCC1)CCN2C 95387231 DVIXOFKOASDICH-GOSISDBHSA-N 348.447 0.462 30 50 ECEA CCN(C1CCN(/C(O)=N/CCn2ccnc2)CC1)S(C)(=O)=O 330672787 OFQKSAXXPVHZKC-UHFFFAOYSA-N 343.453 0.543 30 50 ECEA CN(CC(=O)O/N=C(\N)c1ccccn1)S(=O)(=O)c1ccccc1 5047701 OUAKQURBDCXSHB-UHFFFAOYSA-N 348.384 0.566 30 50 ECEA C=C(C)CS(=O)(=O)N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 189631730 OXPNBELBJSEUOD-INIZCTEOSA-N 345.509 0.619 30 50 ECEA N#Cc1cc(Br)cnc1N1C[C@H](O)[C@@H](n2ccnn2)C1 1857530294 DHLNERWENDDRJL-QWRGUYRKSA-N 335.165 0.729 30 50 ECEA CS(=O)(=O)N1CC[C@@]2(O)CCN(c3cc(C#N)ccn3)C[C@H]2C1 247498170 DTMCFQPIDIGBHO-ZFWWWQNUSA-N 336.417 0.176 30 50 ECEA N#Cc1ccc(N2CCCN(C[C@@H](O)CN3CCOCC3)CC2)cc1 361577294 TUKRNQRFJLYLTL-LJQANCHMSA-N 344.459 0.763 30 50 ECEA C#CCNC(=O)CNS(=O)(=O)c1ccc(Br)cc1C 225386668 FRZJQAOCAZDEBM-UHFFFAOYSA-N 345.218 0.785 30 50 ECEA O=C(O)CN1C(=O)/C(=N/N2C(=O)CSC2=S)c2ccccc21 5554618 HUFJNSODEZSGHA-SDNWHVSQSA-N 335.366 0.682 30 50 ECEA C#CCCC1(CCNC(=O)[C@H](C)NC(=O)CCn2cncn2)N=N1 2325900803 JWFKERIRJFIFIB-LBPRGKRZSA-N 331.380 0.255 30 50 ECEA C=CCNC(=O)CN1CCOC[C@H]1c1noc(-c2cnn(C)c2)n1 253425789 PKRWZXXQBFDBCU-LBPRGKRZSA-N 332.364 0.146 30 50 ECEA Cc1cc(C#N)cnc1C(=O)N1Cc2nnc(C)n2C[C@@H]1CN(C)C 685941894 CWJPSSXXXGLTSH-AWEZNQCLSA-N 339.403 0.748 30 50 ECEA CCN1CCN(/C(O)=N/Cc2ccnn2C)C[C@@H]1c1nccn1C 328634850 UIFCGIMKTJZDSH-CQSZACIVSA-N 331.424 0.946 30 50 ECEA COc1cccc(/C=N/N2C(=S)N[C@H]3[C@@H]2N(C)C(=O)N3C)c1O 225439474 MHOFXQFWBAVWLA-ATHKEBROSA-N 335.389 0.574 30 50 ECEA N#Cc1cc2c(=O)n(CCCN3CCC[C@@H](O)C3)ccc2[nH]c1=O 67489608 WKHATBRHMDBZSX-CYBMUJFWSA-N 328.372 0.408 30 50 ECEA CN([C@@](C)(C#N)C1CC1)S(=O)(=O)c1ccc(S(C)(=O)=O)nc1 252503000 UWVDFZQEFIBUDC-ZDUSSCGKSA-N 343.430 0.798 30 50 ECEA Cn1ccnc(N2CCC[C@H](N/C(O)=N/CCn3cccn3)C2)c1=O 328629620 IKOAZWUBYXGSKA-ZDUSSCGKSA-N 345.407 0.149 30 50 ECEA C#CCNC(=O)[C@@H](NC(=O)NCCOc1ccccc1F)[C@@H](C)O 426373639 ORLBJUNZTRZRNT-RISCZKNCSA-N 337.351 0.003 30 50 ECEA O=[S@+]1(O)C[C@H]2NC(=S)N(Cc3ccc4c(c3)OCO4)[C@@H]2C1 334158408 MHELXQNBQZXBFS-NXEZZACHSA-P 327.407 0.829 30 50 ECEA CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(F)c(C#N)c1 253416587 PNIYXWQBMYLRHC-UWVGGRQHSA-N 335.335 0.883 30 50 ECEA N#Cc1ccccc1N1CCN(CC(=O)N2CCOCC2)CC1=O 77321368 LNJZNSOLVWMODC-UHFFFAOYSA-N 328.372 0.066 30 50 ECEA N#Cc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(CCO)C2)CC1 97492592 IXGQJBFMDLDBEJ-QGZVFWFLSA-N 342.443 0.911 30 50 ECEA C=CCn1cc(CN2CC[C@]3(O)CCN(C(=O)COC)C[C@@H]3C2)cn1 247869495 ZAZZKQNHBTWADZ-WMZOPIPTSA-N 348.447 0.501 30 50 ECEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)C2(C(N)=O)CC2)cc1 1565509682 OEVJQTWCRHNTGD-KBPBESRZSA-N 329.356 0.476 30 50 ECEA CCC#CCN1CCC2(CC1)CC(=O)N(CC(=O)N(C)C)CCO2 1857703580 NLLWLKQREBOTKY-UHFFFAOYSA-N 335.448 0.572 30 50 ECEA CCN(C[C@H](C)C#N)S(=O)(=O)N1CCN(c2cc(C)[nH]n2)CC1 225711791 RKGIQBVLWPMMGC-GFCCVEGCSA-N 340.453 0.567 30 50 ECEA C=C(C)COc1ccccc1C(=O)NCCn1[nH]c(=O)ccc1=O 55310655 OBDKRCBFYVUHTL-UHFFFAOYSA-N 329.356 0.922 30 50 ECEA C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)[C@H]1COc2ccccc21 253630053 HCNNSCYQUMATGK-ZWNOBZJWSA-N 326.356 0.932 30 50 ECEA FB1C[B-]2(F)B(F)[B-](F)(B(F)B(F)B(F)B(F)B(F)B1F)B2F 170163094 OCUCLQGZYARIQD-UHFFFAOYSA-N 341.937 0.894 30 50 ECEA C=CCN1C[C@H](C(=O)N2CCCn3nc(C(=O)OC)cc3C2)CC1=O 65371435 ORTBNDIUHGIUOU-GFCCVEGCSA-N 346.387 0.437 30 50 ECEA N#Cc1ccccc1C(=O)NCCN1CCN(c2ncccn2)CC1 67473387 AGFUNASZCJFWOP-UHFFFAOYSA-N 336.399 0.900 30 50 ECEA Cn1ncc(C(=O)N2CCN(C(=O)c3ccc4c(c3)CC4)CC2)c1C#N 1875360429 HTEAUJVJZNJYFB-UHFFFAOYSA-N 349.394 0.989 30 50 ECEA CCN1CCO[C@@H](CNC(=O)c2ccc(C#N)[nH]2)[C@@H]1c1nccn1C 886027148 JNPMDTBSQGTMED-LSDHHAIUSA-N 342.403 0.812 30 50 ECEA CN(C)CCN(CC(=O)O)C(=O)c1cccc(C#CC(C)(C)O)c1 1506408339 XLCACBWPVYKUGZ-UHFFFAOYSA-N 332.400 0.897 30 50 ECEA C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cnc(CC)[nH]1 952872284 MSXKRDGRUHPJDM-SNVBAGLBSA-N 333.435 0.336 30 50 ECEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)c2cnc(O)[nH]2)cc1 1565505672 SKMGIGKSIUHDNN-KBPBESRZSA-N 328.328 0.953 30 50 ECEA Cc1cc(S(=O)(=O)NCCn2cc(C(=O)O)nn2)ccc1C#N 391840528 VSYITDVLTRWBMJ-UHFFFAOYSA-N 335.345 0.135 30 50 ECEA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1ccc(F)c(C#N)c1)C2 952849982 JKDVZVACANASHK-DYVFJYSZSA-N 331.347 0.922 30 50 ECEA N#Cc1cccc(CN2CCN([C@]3(C(N)=O)CCOC3)CC2)c1F 886093416 LQYNLHZCNBLRCR-QGZVFWFLSA-N 332.379 0.459 30 50 ECEA N#C[C@@H]1CCN(C(=O)C(=O)N2CCC([C@H]3CCCNCC3)CC2)C1 1875271192 ZHCNVIZLBNLWID-GJZGRUSLSA-N 332.448 0.987 30 50 ECEA Cn1c(N[C@H]2CCCO[C@@H]2c2ccncc2)c(C#N)c(=O)n(C)c1=O 275481823 IKUSUPDUQRWFIW-UONOGXRCSA-N 341.371 0.683 30 50 ECEA CCN1CCN([C@@H]2CCN(S(=O)(=O)c3cccnc3C#N)C2)CC1 408374527 LUEWIBILAJTVDZ-CQSZACIVSA-N 349.460 0.354 30 50 ECEA C#CCCC1(CCC(=O)N2CCOC[C@]23COCCN(C)C3)N=N1 2325886446 YSUWJGMVFGJESH-INIZCTEOSA-N 334.420 0.902 30 50 ECEA Cc1conc1N/C(O)=N/[C@@H]1CCCN(c2nccn(C)c2=O)C1 328629711 IODAQONKPYIMTR-LLVKDONJSA-N 332.364 1.072 30 50 ECEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCn2cncn2)cc1 220031141 NUSQXTVXQFCYHJ-HZPDHXFCSA-N 341.371 0.893 30 50 ECEA C#CCCC1(CCC(=O)N2CCC[C@]3(C2)NC(=O)N(C)C3=O)N=N1 2325900459 ZOZMDCABLMOHGV-OAHLLOKOSA-N 331.376 0.885 30 50 ECEA CCN(C[C@H](C)C#N)C(=O)CN1CCO[C@H](c2nncn2CC)C1 328624861 CRMJGEHKFQLOFR-KGLIPLIRSA-N 334.424 0.679 30 50 ECEA C=CCn1c(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)nc2ccccc21 72408587 UMOJXIBWXUHUIO-KPZWWZAWSA-N 340.383 0.855 30 50 ECEA C[C@H]1CN(C(=O)CN2CC[C@@H](CNc3ccc(C#N)cn3)C2)CCO1 222200785 HRPMWRAJNRUGRL-HOCLYGCPSA-N 343.431 0.934 30 50 ECEA COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CC[C@@](F)(C#N)C1 1875261104 ZXQAXHVFPVHTTE-CQSZACIVSA-N 342.348 0.949 30 50 ECEA Cc1cc(N2CC[C@H](/N=C(/O)c3cnc(N(C)C)cn3)C2=O)n(C)n1 329384673 PMMBSTFHDDYYOE-NSHDSACASA-N 343.391 0.695 30 50 ECEA C=CCn1nc(C(=O)O)c2c1CC[C@@H](NCc1nnc3n1CCC3)C2 67855899 CKPVMDUAFKMMDS-LLVKDONJSA-N 342.403 0.952 30 50 ECEA C=CCN[C@@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(CC)cc1 19820893 IWSXDEGNZFVACP-CABCVRRESA-N 343.470 0.964 30 50 ECEA O=C1N[C@@H]2[C@H](CCCCC(=O)ON3C(=O)CCC3=O)SC[C@@H]2N1 59662284 YMXHPSHLTSZXKH-RVBZMBCESA-N 341.389 0.319 30 50 ECEA in-vitro CN(CC(=N)O)C[C@@H]1CN(/C(O)=N/Cc2cscn2)CCO1 331255267 YFDOZHVBMIURQW-LLVKDONJSA-N 327.410 0.725 30 50 ECEA CC(=O)c1cccc(OC[C@H](O)CN2CCN(C(=O)CC#N)CC2)c1 408524705 XZEJNWQDBVCJEI-MRXNPFEDSA-N 345.399 0.687 30 50 ECEA Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCO[C@H](C)C3)CC2)o1 170766454 LBVSYVVKJKKDDB-CYBMUJFWSA-N 347.419 0.614 30 50 ECEA N#CCC1(O)CN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3F)C2)C1 193141271 ODVPKSXKDFBLOB-SNVBAGLBSA-N 335.310 0.805 30 50 ECEA N#Cc1c[nH]c(N2CCCN(C(=O)C3CCOCC3)CC2)nc1=N 1772810136 CJXVDRZXPAQUSX-UHFFFAOYSA-N 330.392 0.226 30 50 ECEA Cn1cncc1C(=O)N1CCN(CC(O)=Nc2nncs2)CC1 329671178 NBYMCKPWSZDPOE-UHFFFAOYSA-N 335.393 0.318 30 50 ECEA COC(=O)[C@]1(C#N)C2(C(=O)c3ccccc3C2=O)[C@@]1(C#N)C(=O)OC 253471403 RDIFWERQLKUORP-HOTGVXAUSA-N 338.275 0.432 30 50 ECEA Cc1ccc(C#N)c(N2CC(N3C[C@H](C(=O)N(C)C)CC3=O)C2)n1 685940479 BQTWWJWWGBWEOR-CYBMUJFWSA-N 327.388 0.387 30 50 ECEA N#C[C@H](CS(=O)(=O)N1CCN(CC2CC2)CC1)C1CCOCC1 1875274921 VYKAZFNZIQFLHC-MRXNPFEDSA-N 341.477 0.910 30 50 ECEA COCCn1nnc([C@@H]2CN(c3nc(C)cc(C)c3C#N)CCO2)n1 1875246600 RZPSKCXYZGFGDA-AWEZNQCLSA-N 343.391 0.781 30 50 ECEA Cn1ccc(N/C(O)=N/C[C@@H]2C[C@H](F)CN2Cc2cncnc2)n1 328642904 RDTCSWIPRUOXPX-STQMWFEESA-N 333.371 1.149 30 50 ECEA CCN1CCN(/C(O)=N/CCn2cccn2)C[C@@H]1c1nccn1C 328615373 AVCUTIAGSHCURS-CQSZACIVSA-N 331.424 0.909 30 50 ECEA C=CC[C@@]1(CO)CCCN(c2cc(N3CCN(C)CC3)nc(N)n2)C1 91943090 OZVCUWWYPGLCTO-GOSISDBHSA-N 346.479 0.966 30 50 ECEA C#CCNS(=O)(=O)N1CCN(Cc2ccc3ncccc3c2)CC1 770666386 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30 50 ECEA N#CCCN(CCC#N)C(=O)CN1CCN(c2cc(F)ncn2)CC1 408522765 DDLBEAIHZUCMAD-UHFFFAOYSA-N 345.382 0.394 30 50 ECEA C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1CCNS(C)(=O)=O 170607200 CQCRDDDKZBHGCC-CQSZACIVSA-N 336.461 0.614 30 50 ECEA C=C(Cl)C[C@@H](NS(=O)(=O)c1cnn([C@@H]2CCOC2)c1)C(=O)O 863421484 YMPZGKPPSDGHQW-MWLCHTKSSA-N 349.796 0.719 30 50 ECEA C#CCCC1(CCC(=O)N2CCN(c3cnn(C)c3)C(=O)C2)N=N1 952881540 NQYXJPHBBGYJFX-UHFFFAOYSA-N 328.376 0.951 30 50 ECEA CN(C)/C=C/C(=O)c1cn(-c2cccnc2Cl)c(=O)n(C)c1=O 169151 PGMFRDTWNQLXJN-SOFGYWHQSA-N 334.763 0.843 30 50 ECEA Cc1c(/C(O)=N/C[C@@]2(O)CCSC2)cccc1S(N)(=O)=O 330415170 BNJZQTWJJKXVCX-ZDUSSCGKSA-N 330.431 0.815 30 50 ECEA C[C@@H](C/N=C(/O)c1ccc2c(c1)NC(=O)C2(C)C)S(N)(=O)=O 330526478 CXSHAQMGQKZSJX-QMMMGPOBSA-N 325.390 0.898 30 50 ECEA CCOC(=O)N1CCN(C2=NC(=O)[C@H](C#N)C3(CCCC3)N2)CC1 9050336 DQIRAXWDDZELOA-LBPRGKRZSA-N 333.392 0.699 30 50 ECEA N#Cc1cnc2c(F)c(F)c(F)cc2c1N1CCN[C@H](C(N)=O)C1 376088708 MQZUOZBDZDOFNT-JTQLQIEISA-N 335.289 0.787 30 50 ECEA 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349.398 0.975 30 50 ECEA C=CCN1CCC[C@H]1C(=O)N1CCc2nc(C)n(C)c(=O)c2CC1 65421287 WSEOPEPOMUCFML-INIZCTEOSA-N 330.432 0.666 30 50 ECEA CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3nccc(C#N)c3Cl)C2)C1 685941088 QMXONYLSLVDXFI-NSHDSACASA-N 347.806 0.732 30 50 ECEA N#Cc1ccccc1OCC(=O)N1CCO[C@H](Cn2ccnn2)C1 602185976 CRLUJXPCQACIBV-AWEZNQCLSA-N 327.344 0.456 30 50 ECEA CO[C@@H]1COC[C@H]1n1cc(C/N=C(/O)N2C[C@H](C)OC[C@H]2C)nn1 329574732 AVCKLIQMBVIDDM-ZMJPVWNMSA-N 339.396 0.388 30 50 ECEA COc1cc(C#N)ccc1S(=O)(=O)N1CCOC[C@@H]1C(=O)O 614384178 SNCPXMQUKOAGNK-SNVBAGLBSA-N 326.330 0.041 30 50 ECEA C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@]2(C)CCOC2=O)c1 292527218 QXPAZLVOSCZHLH-HNNXBMFYSA-N 338.385 0.586 30 50 ECEA Cn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2cccnc2C#N)C1 408375138 OFSDTGMUNGHNEJ-LLVKDONJSA-N 332.389 0.650 30 50 ECEA COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)ccc1OCC(N)=O 4810733 UZHAETBFICRRIU-HNNXBMFYSA-N 349.412 0.941 30 50 ECEA CCN1CCN(C[C@@H]2CN(c3nc(C)ccc3C#N)C[C@@H]2CO)CC1 95364707 ICKBCSNBYAQTAD-QZTJIDSGSA-N 343.475 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ECEA CNc1nc(N2CCN(c3ncccc3C#N)C[C@H](O)C2)ncc1F 97696295 PBBWUSBHSXINSP-LBPRGKRZSA-N 343.366 0.612 30 50 ECEA COc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@@]23C#N)c(OC)c1 15319173 RABNCHVJFDEXSF-KBMXLJTQSA-N 340.339 0.892 30 50 ECEA CC(=O)Nc1ccc(NN=C(C(=O)N2CCOCC2)C(N)=S)cc1 254486928 MNHGGVDJLRRNTK-UHFFFAOYSA-N 349.416 0.558 30 50 ECEA C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)c2cc(C)nn2C)CC1 1195025854 WDFXPLAEPSLBDR-CQSZACIVSA-N 333.436 0.567 30 50 ECEA N#Cc1ccc(-n2nc(CC(N)=O)nc2[C@@H]2CCn3ncnc3C2)cc1 1857726705 AJCPGOAGPLLIHJ-GFCCVEGCSA-N 348.370 0.488 30 50 ECEA COC(=O)c1nc(O)c(C#N)c(C(=O)OC)c1C(=O)c1ccccn1 390615 WXRXKXAWEPGUQD-UHFFFAOYSA-N 341.279 0.858 30 50 ECEA C#CCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)CC1 161599719 CXACXCUNUKIXDM-UHFFFAOYSA-N 327.337 0.673 30 50 ECEA Cn1cc(C#N)cc1C(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21 299785186 JQRDTKYNYKDFOZ-KRXQYRFLSA-N 345.399 0.525 30 50 ECEA C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)c2cnn(CC)c2)CC1 1195337310 BTKRXYJATQFFRG-CQSZACIVSA-N 333.436 0.742 30 50 ECEA CNC(=O)c1ccc(C/N=C(/O)N[C@@H]2CCCS(=O)(=O)C2)cc1 329399240 VLPJUPPNDLFATF-CYBMUJFWSA-N 339.417 0.627 30 50 ECEA Cc1ccc(C#N)c(N2CCC[C@@H](C(=O)NCc3ncn(C)n3)C2)n1 120751486 IQRDRLWFOHNPKE-CQSZACIVSA-N 339.403 0.923 30 50 ECEA CON(C)C(=O)c1ccc(NC(=O)N2CCN(CC#N)CC2)cc1 952877072 LMQUYPMFMDCHMZ-UHFFFAOYSA-N 331.376 0.993 30 50 ECEA Cc1cc(C(=O)NC[C@@H]2CCCN(c3nc(=N)c(C#N)c[nH]3)C2)no1 952872365 MKOWJSZBVNKZKK-NSHDSACASA-N 341.375 0.704 30 50 ECEA N#Cc1cccnc1N1C[C@@H]2COCC[C@@]2(C(=O)NCCCO)C1 952849604 NZACOBRZQFOCCI-RHSMWYFYSA-N 330.388 0.295 30 50 ECEA CS(=O)(=O)Nc1ccc(F)cc1/C(O)=N/C[C@]1(O)CCOC1 330466598 XMQTVONRMUXHLC-CYBMUJFWSA-N 332.353 0.653 30 50 ECEA C=C(C)CN([C@H]1CCCN(c2ccnn2C)C1=O)S(C)(=O)=O 328614346 VSBNNQSZTUDOKE-LBPRGKRZSA-N 326.422 0.753 30 50 ECEA CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)[C@H](c2ccccc2)C1 230114524 ZDHYVTSGDLPPHB-HNNXBMFYSA-N 339.399 0.449 30 50 ECEA C#CCOc1ccc(C(=O)N2[C@H]3C[C@H]4[C@H]([C@@H]3O)[C@@H]3C[C@H]4[C@H](O)[C@@H]32)cc1 328589882 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FILSITLUAQZRBX-WQLSENKSSA-N 346.364 0.963 30 50 ECEA O=c1c(N=C(O)N[C@]2(CO)CCOC2)cccn1CC(F)(F)F 329462747 TUXJFQBZFDLEKL-LBPRGKRZSA-N 335.282 0.697 30 50 ECEA CN(C)Cc1nnc([C@H]2C[C@@H](NC(=O)C3(C#N)CCOCC3)C2)n1C 220363764 CRROBUWGDIUMGG-JOCQHMNTSA-N 346.435 0.559 30 50 ECEA COc1ccc(NC(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1C#N 95504274 XFHJWGORUQBMIU-GJZGRUSLSA-N 346.387 0.476 30 50 ECEA CC(C)N1CCO[C@H](CC(=O)N2CCCn3nc(C#N)cc3C2)C1 670469774 AWIZCWHEJWLYQA-MRXNPFEDSA-N 331.420 0.986 30 50 ECEA C#CCN(Cc1ccco1)C(=O)Cn1nnnc1CN1CCCC1 15071911 KHUBWNKVTYXQPV-UHFFFAOYSA-N 328.376 0.524 30 50 ECEA Cc1ccc(N=C(O)N(CCO)[C@@H]2CCS(=O)(=O)C2)c(C)n1 331131165 QEKUPHIADOULRZ-GFCCVEGCSA-N 327.406 0.725 30 50 ECEA CC(=O)N1CC(NC(=O)[C@H]2CCN(c3ccc(C#N)cc3F)C2)C1 367731060 VFPVECZLILMQAC-ZDUSSCGKSA-N 330.363 0.871 30 50 ECEA N#Cc1cnc2ccccc2c1N1CCN(C(=O)c2nc(=O)[nH][nH]2)CC1 133304499 CJIAXENYGFJEEU-UHFFFAOYSA-N 349.354 0.480 30 50 ECEA CC(C)N1C[C@@H](C)[C@@H](/N=C(/O)N2CCO[C@@H](c3nncn3C)C2)C1 328627144 MLGUJKRBPJCWDE-HZSPNIEDSA-N 336.440 0.831 30 50 ECEA N#Cc1ncccc1S(=O)(=O)N1CCN(Cc2ccncc2)CC1 277011991 LOYXVWPMWAMRMJ-UHFFFAOYSA-N 343.412 0.855 30 50 ECEA COc1cc(C#N)ccc1S(=O)(=O)N[C@]1(CC(=O)O)CCOC1 1875266352 PUMZJFMXGYLWRC-AWEZNQCLSA-N 340.357 0.479 30 50 ECEA Cn1ccnc(N2CCC[C@H](/N=C(/O)c3c[nH]c(C#N)c3)C2)c1=O 328634645 MVOZVDCTNVLPQD-LBPRGKRZSA-N 326.360 0.954 30 50 ECEA CO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1 330511161 IYLZJAZNHLKYTO-QWRGUYRKSA-N 330.793 0.982 30 50 ECEA CNC(=O)[C@@H]1CC(=O)N(C2CN(c3ncc(C#N)cc3Cl)C2)C1 685941455 XECSREZNJRUIQX-SNVBAGLBSA-N 333.779 0.390 30 50 ECEA CC#CCNC(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 190033645 BGPZZBLKELECIW-CHWSQXEVSA-N 333.392 0.664 30 50 ECEA C=CCn1cc(CNS(=O)(=O)c2cc(C)c(C(=O)O)o2)nn1 663427210 SNXGRCGJLNAOLJ-UHFFFAOYSA-N 326.334 0.542 30 50 ECEA COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2OC)n1 2484489 MGFMZQPFCZUPQV-UHFFFAOYSA-N 331.332 0.552 30 50 ECEA CCOC(=O)c1cc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)on1 2325863434 JTKRJQUTJKGEHM-UHFFFAOYSA-N 346.328 0.746 30 50 ECEA Cn1cc(C#N)cc1C(=O)N1C[C@@H](CO)C[C@@H](CN2CCOCC2)C1 1565506416 HLDXSYCNPIKGPR-HOTGVXAUSA-N 346.431 0.300 30 50 ECEA N#Cc1ccc(N2CCN(C(=O)C34CNCC3CNC4)CC2)cc1 65505854 QOYIXGGZZWEBQR-UHFFFAOYSA-N 325.416 0.016 30 50 ECEA C[C@@H]1CN(C2CC2)C[C@@H]1N/C(O)=N/[C@H]1CCCN(S(C)(=O)=O)C1 329804531 MCAPVGGIQSREFO-DYEKYZERSA-N 344.481 0.397 30 50 ECEA N#Cc1ccccc1OC[C@H](O)CNC[C@@H]1CCCCN1CCO 600742686 KEENLKGANFNJEM-DLBZAZTESA-N 333.432 0.734 30 50 ECEA C=CCn1c(C)cn2c3c(=O)n(CC(=O)OCC)c(=O)n(C)c3nc12 4251035 PRBJWJLRWCERCA-UHFFFAOYSA-N 345.359 0.207 30 50 ECEA Cn1nccc1CN1C[C@@H](F)C[C@H]1CN/C(O)=N/C[C@@H]1CCOC1 328633438 LZYOPXCZSNVPIW-YDHLFZDLSA-N 339.415 0.873 30 50 ECEA N#Cc1cccc(CN[C@@H]2CCCN(CCN3CCOCC3)C2=O)c1 369977344 ZBPPBGPMVDYBQP-GOSISDBHSA-N 342.443 0.971 30 50 ECEA N#C[C@@H]1CSCCN1C(=O)c1cnn(CCN2CCOCC2)c1 370364218 DKUSJVDZFBGTOG-CQSZACIVSA-N 335.433 0.296 30 50 ECEA C[C@H](N/C(O)=N/C[C@H]1CCCN1S(C)(=O)=O)[C@@H]1CCCOC1 329532437 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O=C([C@@H]1CC[C@@H]2O[C@H]2C1)N1CCN(C(=O)[C@@H]2CC[C@@H]3O[C@@H]3C2)C1=O 245231977 NLRDETPBHSWRMD-WCQYUDONSA-N 334.372 0.912 30 50 ECEA CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC[C@](C)(CO)C2)CC1 253370055 LMMCGHNVDCBIOO-AEFFLSMTSA-N 336.480 0.773 30 50 ECEA C#CCCS(=O)(=O)N1CCCC[C@@H]1COC(=O)N[C@@H]1CCOC1 377342656 LLQFQEREZAVIDT-ZIAGYGMSSA-N 344.433 0.709 30 50 ECEA COc1ccc(NC(=O)NC[C@@H]2CN(C(C)=O)CCO2)cc1C#N 95518808 WGIXSQQUOMERQR-CQSZACIVSA-N 332.360 0.936 30 50 ECEA C[C@H](C/N=C(/O)c1ccc2c(c1)NC(=O)C2(C)C)S(N)(=O)=O 330526477 CXSHAQMGQKZSJX-MRVPVSSYSA-N 325.390 0.898 30 50 ECEA C=CCN(CC=C)S(=O)(=O)CC1CCN(S(C)(=O)=O)CC1 331058305 RHZASNQYZSCYAF-UHFFFAOYSA-N 336.479 0.662 30 50 ECEA CN1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(F)cc3C#N)[C@H]2C1 284348569 AITSSTAETPJGRB-KBPBESRZSA-N 339.392 0.791 30 50 ECEA CN1CCN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H]1c1nccn1C 390835007 ASXNNGAGKZDYKI-OAHLLOKOSA-N 345.428 0.969 30 50 ECEA Cc1ccc(C#N)c(N2CC(N3C[C@@H](C(=O)N(C)C)CC3=O)C2)n1 685940480 BQTWWJWWGBWEOR-ZDUSSCGKSA-N 327.388 0.387 30 50 ECEA CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3ncc(C#N)cc3F)C2)C1 685941028 OHZYTHWSQZHXAE-NSHDSACASA-N 331.351 0.218 30 50 ECEA C=CCNC(=O)CN1CCN(C(=O)c2cc3cccn3cn2)CC1 929567027 CIWGOLLEVNJBIB-UHFFFAOYSA-N 327.388 0.394 30 50 ECEA C#CCCC1(CCC(=O)N[C@H]2CCN(c3nnc(O)nc3O)C2)N=N1 2325886701 FPIOZFLERDSOIH-JTQLQIEISA-N 345.363 0.333 30 50 ECEA CC1(NCC(=O)N2CCC[C@@H]2C#N)CCN(c2ncccn2)CC1 4636364 JERPHRNGJBSFAP-CQSZACIVSA-N 328.420 0.940 30 50 ECEA COCC[C@@H](CO)NC(O)=Nc1ccc(F)c(-n2nnnc2C)c1 328588297 NNVHBWHIGCSSMR-NSHDSACASA-N 338.343 0.642 30 50 ECEA O=[S@+]1(O)C[C@@H]2NC(=S)N(c3ccc4c(c3)OCCO4)[C@H]2C1 334158487 QUYDXNDAAAJDIE-UWVGGRQHSA-P 327.407 0.876 30 50 ECEA CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@H]2O[C@@H]21 101132619 IWGYBQVSFIXCCV-ZHCJQAHYSA-N 335.356 0.763 30 50 ECEA Cn1ccnc(N2CCC[C@H](/N=C(/O)N=c3cc[nH]cc3)C2)c1=O 328627453 GEVBBCGRIOIDDB-ZDUSSCGKSA-N 328.376 0.592 30 50 ECEA Cc1cc(N2C[C@@H](CNC(=O)c3n[nH]c(O)n3)C[C@H]2C)ncc1C#N 2325851557 CASHKPVPNXPUSZ-GHMZBOCLSA-N 341.375 0.730 30 50 ECEA CS(=O)(=O)N1CC[C@H](C/N=C(/O)N2CC[C@@H](n3cccn3)C2)C1 329790615 CXCYPSISPKRDBU-CHWSQXEVSA-N 341.437 0.325 30 50 ECEA Cc1cccc(S(=O)(=O)N2CCO[C@@H]3CCN(C)C[C@@H]32)c1C#N 284367939 BVRGXIMYWHTTEV-LSDHHAIUSA-N 335.429 0.960 30 50 ECEA C#CCNC(=O)CN1CCN(C(=O)/C=C/c2ccnc(Cl)c2)CC1 408513717 UBUSNHVHLIARPS-ONEGZZNKSA-N 346.818 0.642 30 50 ECEA O=c1c(N=C(O)N[C@@]2(CO)CCOC2)cccn1CC(F)(F)F 329462746 TUXJFQBZFDLEKL-GFCCVEGCSA-N 335.282 0.697 30 50 ECEA CCc1nnc(N2CCC[C@H](S(=O)(=O)NC)C2)c(C#N)c1CC 364430043 ZIBQLXQWWBFJMT-NSHDSACASA-N 337.449 0.991 30 50 ECEA CS(=O)(=O)CCn1ccc(N/C(O)=N/CC(F)(F)C(F)F)n1 330031593 AQQZMBORLCUGSR-UHFFFAOYSA-N 346.306 1.154 30 50 ECEA N#Cc1ccc(S(=O)(=O)NCCc2cn[nH]c2)c(NCCCO)c1 1775985720 HIJYPVYKVXWJDG-UHFFFAOYSA-N 349.416 0.597 30 50 ECEA C=CCN1CC[C@@]2(CCC1=O)CN(CCC(=O)NC1CC1)CCN2C 219563461 RPDAGODGJDKKNB-IBGZPJMESA-N 348.491 0.840 30 50 ECEA COCCCNC(=O)CN1CCN(c2cc(C#N)cc(C)n2)CC1 1775988414 SUCXVPSRZZTLHF-UHFFFAOYSA-N 331.420 0.536 30 50 ECEA CN1CCC[C@@H]1C(=O)N1CCN(/C(O)=N/C[C@H]2CCSC2)CC1 328588932 YWSKWBBYRJRIPR-ZIAGYGMSSA-N 340.493 0.892 30 50 ECEA Cc1cn2c(n1)[C@H](CNS(=O)(=O)N(C)C[C@@H](C)C#N)CCC2 253397141 GSUFAZJXKQFJOU-AAEUAGOBSA-N 325.438 0.995 30 50 ECEA Cc1nc(C[C@H]2CCCN(S(=O)(=O)N(C)C[C@H](C)C#N)C2)no1 253397703 NSOMPUGKAORVFU-DGCLKSJQSA-N 341.437 0.969 30 50 ECEA N#Cc1ccc(N2CCC[C@@H](N3CCSC[C@H]3C(N)=O)C2=O)cc1 241738576 QYRFFETUIAITQA-CABCVRRESA-N 344.440 0.956 30 50 ECEA Cn1ccc(/C=c2\sc(=C(C#N)C#N)n(Cc3ccon3)c2=O)c1 221691769 VPKGSZYFUCRSOQ-NSIKDUERSA-N 337.364 0.311 30 50 ECEA COc1ccc(/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1 8829864 ANGNMYHLYVPNQE-KYJZABPNSA-N 327.431 0.680 30 50 ECEA N#Cc1ccc(N2CCN(C[C@@H]3CCCS(=O)(=O)C3)CC2)nc1 253416383 ORDGPRSAKNLJIY-HNNXBMFYSA-N 334.445 0.900 30 50 ECEA C=CCN1CC[C@@]2(CCC1=O)CN(Cc1ncnn1CC)CCN2C 92106906 OUVADKPFVJZEDR-SFHVURJKSA-N 346.479 0.983 30 50 ECEA c1ccc2oc(N=C3NCN(CCCN4CCOCC4)CN3)nc2c1 19324578 VCOUGHWGOWMWNV-UHFFFAOYSA-N 344.419 0.947 30 50 ECEA CCN(Cc1nnc(C)o1)[C@H]1CN(/C(O)=N/Cc2ccoc2)C[C@H]1O 328640290 PZRZOTHXSYMKKB-UONOGXRCSA-N 349.391 0.952 30 50 ECEA C=C(C)Cn1c(=O)c2c(nc3n(CCO)c(C)c(C)n23)n(C)c1=O 8764704 YMIZGVUQWMLRCD-UHFFFAOYSA-N 331.376 0.335 30 50 ECEA biogenic CCC/N=C(\NCCCOC)[C@@H](C#N)c1nc(N)nc(N(C)C)n1 225503407 PAYDVMGTQIKTLN-LLVKDONJSA-N 334.428 0.562 30 50 ECEA CN(C)c1nccc(N2C[C@@H](F)C[C@H]2C/N=C(/O)Cn2cnnn2)n1 328654380 XIPRDTFXEOFEQW-QWRGUYRKSA-N 349.374 0.103 30 50 ECEA N#CCc1cccc(C(=O)N2CCN([C@@]3(C(=O)O)CCOC3)CC2)c1 886077559 JFHMWMVHGRGZOV-SFHVURJKSA-N 343.383 0.754 30 50 ECEA CC(=O)Nc1ccc(S(=O)(=O)N2CC(O)(CC#N)C2)cc1Cl 170603627 ORMAXRZDSNRVAS-UHFFFAOYSA-N 343.792 0.947 30 50 ECEA CNC(=O)[C@]1(COC)CCCN1C(=O)c1ccccc1OCC#N 818384392 LABJLRXGDJOHSR-QGZVFWFLSA-N 331.372 0.956 30 50 ECEA C[C@H]1CN(C(=O)C/N=C(/O)c2ccc(F)cc2F)CC(=O)N1C 330387284 BSZNWNPBKOAIDN-VIFPVBQESA-N 325.315 0.959 30 50 ECEA C=CCNC(=O)CN1C[C@H](CC)N(CC(=O)NCC=C)C[C@@H]1CC 229746472 AHXRZNRHRGFSSU-HOTGVXAUSA-N 336.480 0.766 30 50 ECEA CNS(=O)(=O)c1ccc(N=C(O)N2CCOCC3(CC3)C2)nc1 330130279 OVMIDZKJDWIXTK-UHFFFAOYSA-N 340.405 0.648 30 50 ECEA Cc1cc(=NC[C@@H]2OCCN(C)[C@H]2c2cncn2C)c(C#N)c[nH]1 952853033 WSLHYDZOLNKNHB-IRXDYDNUSA-N 326.404 0.901 30 50 ECEA COCCN(CCC#N)S(=O)(=O)N1CCCC2(CCOCC2)C1 225709165 NLDBRQZDFRNZMO-UHFFFAOYSA-N 345.465 0.986 30 50 ECEA C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(CC)cc1 19820889 IWSXDEGNZFVACP-GJZGRUSLSA-N 343.470 0.964 30 50 ECEA Cn1ncc(N2CCO[C@@H](CCNc3ccc(C#N)cn3)C2)cc1=O 77355350 LYGHNRRGXAFUSD-HNNXBMFYSA-N 340.387 0.754 30 50 ECEA COCCOCC(=O)N1CC(=O)N(c2ccccc2C#N)C[C@@H]1C 82127310 MBAKVUIACIRHSK-ZDUSSCGKSA-N 331.372 0.785 30 50 ECEA N#Cc1ccc(N2CCN(C(=O)[C@H]3CCCN(C(N)=O)C3)CC2)cc1 91713002 NPBAEHNEIZWECR-HNNXBMFYSA-N 341.415 0.998 30 50 ECEA C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CCOCC)n(C)c1=O 8706281 SSBPERPBMJKCGS-UHFFFAOYSA-N 346.391 0.315 30 50 ECEA O=C([C@@H]1CCN(/C(O)=N/CCC2(O)CCOCC2)C1)N1CCCC1 329368274 LGMXBOJRJLWTEH-CQSZACIVSA-N 339.436 0.776 30 50 ECEA N#Cc1cccc(C(=O)N2CCN(Cc3c[nH]cn3)C[C@H](O)C2)c1 97696324 VNRCZVMNCCVIIU-INIZCTEOSA-N 325.372 0.600 30 50 ECEA CN(C)S(=O)(=O)CCCN1CCN(c2ccccc2C#N)CC1 244817104 SUKQDOFDGMUMTK-UHFFFAOYSA-N 336.461 0.962 30 50 ECEA C#CC1(C(=O)N2CCC[C@@H](NC(=O)[C@H]3CCCN(C(N)=O)C3)C2)CC1 2325826411 AFCSFCDAFPDRNI-UONOGXRCSA-N 346.431 0.298 30 50 ECEA C#CCCC1(CCC(=O)N2CCN([C@]3(C(N)=O)CCOC3)CC2)N=N1 1875382190 UEIJUIVOQWOITM-MRXNPFEDSA-N 347.419 0.131 30 50 ECEA C=CCN1C[C@@]2(C(=O)O)CN(Cc3cnc(NCC)nc3)C[C@H]2C1=O 72453693 DELBFDGSFOAOBH-GUYCJALGSA-N 345.403 0.439 30 50 ECEA COCCN(CCC#N)S(=O)(=O)N1CCC[C@H]2CN(C)CC[C@@H]21 253397008 BYRWWYJJEPCWSC-GJZGRUSLSA-N 344.481 0.509 30 50 ECEA C=C(C)Cn1c(=O)c2c(nc3n(CCOC)c(C)cn23)n(C)c1=O 4386403 RPZMXWKOOWQSQK-UHFFFAOYSA-N 331.376 0.680 30 50 ECEA Cc1nc(C(=O)N2CCCN(c3nc(=N)c(C#N)c[nH]3)CC2)cs1 1772805689 PJYNALHCNZMAKY-UHFFFAOYSA-N 343.416 0.878 30 50 ECEA CS(=O)(=O)c1ccc(N/C(O)=N/CC2(O)CCOCC2)cn1 330606202 ZTHGJEIAHYBFQU-UHFFFAOYSA-N 329.378 0.353 30 50 ECEA C[C@H](N/C(O)=N/C[C@H]1CCCN1S(C)(=O)=O)[C@H]1CCCOC1 329532436 XGQFSMHKZAOGMT-RWMBFGLXSA-N 333.454 0.729 30 50 ECEA C[C@](O)(C[C@H](O)CN1CCN(c2ccc(C#N)cn2)CC1)C1CC1 600846191 NDTNBXGWCDNRCS-WMZOPIPTSA-N 330.432 0.987 30 50 ECEA Cc1cc(C)c(C#N)c(N2CCCN(C(=O)[C@@H]3CCC(=O)N3)CC2)n1 1772808497 RVGWRGKYCCPRMR-HNNXBMFYSA-N 341.415 0.887 30 50 ECEA Cn1ccnc(NC[C@H]2CN(Cc3ccccc3C#N)CCO2)c1=O 328590451 YWGJJMVRUPMPEL-INIZCTEOSA-N 339.399 0.965 30 50 ECEA C[C@H](/N=C(/O)CN1C[C@H](N(C)CC(=O)O)[C@H](O)C1)c1cccs1 328602548 CAHMCJSRQSVGGO-SDDRHHMPSA-N 341.433 0.827 30 50 ECEA CN1CCC[C@@H](N2CCN(S(=O)(=O)c3cccnc3C#N)CC2)C1 372990141 MUUIAVIGMPMPKF-CQSZACIVSA-N 349.460 0.354 30 50 ECEA C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1nocc1C 1474862833 GFNYVVCYMRTOSB-NSHDSACASA-N 334.419 0.488 30 50 ECEA CO[C@@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1 343179158 IYLZJAZNHLKYTO-WDEREUQCSA-N 330.793 0.982 30 50 ECEA CNS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(F)c(C#N)c2)C1 367574757 LBVAUWGVDTUCSK-LBPRGKRZSA-N 325.365 0.851 30 50 ECEA CN(C)c1ccc(-c2noc(Cn3cc(C#N)c(O)nc3=O)n2)nc1 2325869229 DEGVJQYACXFXGF-UHFFFAOYSA-N 339.315 0.380 30 50 ECEA Cn1ncc(N2CCN(C(=O)c3cc(F)cc(C#N)c3)CC2)cc1=O 19147446 SUMWTFJXWVWIER-UHFFFAOYSA-N 341.346 0.753 30 50 ECEA C=C(C)C[C@@H](NS(=O)(=O)c1cnn([C@H]2CCOC2)c1)C(=O)O 630092282 CUNBGYSNZNJZJL-CMPLNLGQSA-N 329.378 0.542 30 50 ECEA N#Cc1ccc(C(=O)N[C@@H]2CCN(Cc3cscn3)C[C@H]2O)cn1 426597215 KTDMWSIFBOGIQY-HUUCEWRRSA-N 343.412 0.775 30 50 ECEA CN1C(=O)CC[C@@H](NC(=O)c2ccc(C#N)n2C)[C@@H]1c1ccnn1C 424116196 XBGBZUFLTGZPKW-MLGOLLRUSA-N 340.387 0.722 30 50 ECEA CCN(CCC#N)C(=O)CN[C@@H]1CC(=O)N(C)[C@H]1c1ccnn1C 285375281 YSTSLHWLPISITR-MLGOLLRUSA-N 332.408 0.044 30 50 ECEA CN1CC[C@@]2(CCC1=O)CN(C(=O)C1(C#N)CCOCC1)CCN2C 95387230 DVIXOFKOASDICH-SFHVURJKSA-N 348.447 0.462 30 50 ECEA CS(=O)(=O)OC[C@@H]1[C@H](COS(C)(=O)=O)[C@H]2[C@H]3[C@@H]4[C@H]5[C@@H]([C@@H]42)[C@@H]1[C@@H]35 247549030 VFBBYWVUHSRQNA-QLYUBSSHSA-N 348.442 0.169 30 50 ECEA C=CCOc1ccccc1C=c1sc2nc(=O)c(C)nn2c1=O 254404071 MRBZZHQPHWESIY-UHFFFAOYSA-N 327.365 0.932 30 50 ECEA N#Cc1cccnc1N1CCC(NC(=O)CCc2nc(O)n[nH]2)CC1 2356155438 GYWOTBFLSNOUSK-UHFFFAOYSA-N 341.375 0.495 30 50 ECEA O=C(Cn1nc(-c2ccccc2)ccc1=O)ON1C(=O)CCC1=O 885764924 NLNTUOPGQPDELS-UHFFFAOYSA-N 327.296 0.518 30 50 ECEA COc1ccc(S(=O)(=O)N2CC(Nc3nccnc3C#N)C2)cc1 270361917 KMAVVSFWTHPUND-UHFFFAOYSA-N 345.384 0.842 30 50 ECEA Cn1cc([C@@H]2CCCCN2C(=O)C(=O)N2CC[C@](O)(CC#N)C2)cn1 1875266563 WHPGGSGRQMAJDE-WMLDXEAASA-N 345.403 0.351 30 50 ECEA Cc1nnc(CN(C)[C@@H]2CN(c3ncc(C#N)cc3Cl)C[C@H]2O)o1 328627047 FSSSHPLTRABRBH-CHWSQXEVSA-N 348.794 0.980 30 50 ECEA CCOC1CC(CNC(=O)c2cc(C#N)ccn2)(N2CCOCC2)C1 329476860 BRZPAOVPFONREI-UHFFFAOYSA-N 344.415 0.953 30 50 ECEA N#Cc1ccc2c(c1)CN(C(=O)[C@H]1C[C@H](O)CN1c1ccncn1)C2 602175727 VHLSHCWXTDSCJX-JKSUJKDBSA-N 335.367 0.830 30 50 ECEA Cc1cc(=NC2CCN(c3cc(O)nc(=N)[nH]3)CC2)[nH]c(C)c1C#N 2356156161 UJBXRCJIRNAEDT-UHFFFAOYSA-N 339.403 0.981 30 50 ECEA C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)COCC)c1 122044499 LXYMTLFUEJWHLL-UHFFFAOYSA-N 330.384 0.896 30 50 ECEA O=C1C=C[C@]23[C@H]4[C@@H]5[C@@H]6[C@@H]5[C@@H]2[C@@]3(C1)[C@H]6n1c(=O)n(-c2ccccc2)c(=O)n14 254708954 VTZFPEJCFLLINX-OWILEJJTSA-N 345.358 0.918 30 50 ECEA O=C(C[n+]1c2n(c3ccccc31)C[C@@H](O)CS2)N1CCOCC1 5741295 GXJFKIAWDQNANO-GFCCVEGCSA-N 334.421 0.254 30 50 ECEA CCn1ccnc(N2CCC(/N=C(/O)Nc3ccon3)CC2)c1=O 328632898 LOOBLWFNKFYTKF-UHFFFAOYSA-N 332.364 1.246 30 50 ECEA C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CC=CCC2)CC1 871596572 QXNJVDWORUKQBD-AWEZNQCLSA-N 340.449 0.138 30 50 ECEA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1ncc(C#N)cc1Cl)C2 952850988 AQDWQFLLNVWIFW-BZNIZROVSA-N 348.790 0.831 30 50 ECEA CC(C)[C@H]1CN(c2cccc(C#N)n2)C[C@@H]1NS(=O)(=O)N(C)C 1565512143 DMGCYKCFRCSVST-KGLIPLIRSA-N 337.449 0.810 30 50 ECEA CN1CC(=O)OB(c2cccc(OCc3ccccc3)c2)OC(=O)C1 170161843 MLLNEIFOFJQYGB-UHFFFAOYSA-N 339.156 0.993 30 50 ECEA C=CCNC(=O)[C@H](C)N1C[C@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 257366324 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CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3cccc(F)c3C#N)C2)C1 685941561 ZEJNWFFJEJCZLA-NSHDSACASA-N 330.363 0.823 30 50 ECEA C#CCCC1(CCNC(=O)COCC(=O)NCc2cccnc2)N=N1 2325893628 LCMSYWCHRMWPSX-UHFFFAOYSA-N 343.387 0.796 30 50 ECEA O=S(=O)(N=C1NCN(Cc2ccccn2)CN1)c1ccccc1 22607946 LNOPOWSPRDRZRQ-UHFFFAOYSA-N 331.401 0.736 30 50 ECEA C=CCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(C)=O 34434029 RZNDVHTWHYQMRO-WJQMWINMSA-N 349.383 0.894 30 50 ECEA in-vitro Cn1ccc(N2CCNC2=NCCN2C[C@H]3CCCCN3C2=O)n1 1875406060 VZLDUZQCKSZBRD-CYBMUJFWSA-N 331.424 0.476 30 50 ECEA C=CCN1C[C@H](C(=O)N2CCC(c3ccnc(N)n3)CC2)CC1=O 952961174 SKWUWKIHJWWZME-CYBMUJFWSA-N 329.404 0.799 30 50 ECEA COCCN1C(=O)C[C@H](C(=O)N(C)CC#N)[C@H]1c1cnn(C)c1C 370520528 YAQBCVDYMYTKKK-WFASDCNBSA-N 333.392 0.247 30 50 ECEA Cc1cc(=O)n(CCN2CCN(c3ccc(C#N)cn3)CC2)c(O)n1 253536579 IJSUAAJACFCORT-UHFFFAOYSA-N 340.387 0.346 30 50 ECEA C=CCN1C[C@@H](C(=O)N2CCCN(c3ccnc(C)n3)CC2)CC1=O 1772809488 CAZQLSHQNCXZBH-HNNXBMFYSA-N 343.431 0.858 30 50 ECEA COc1cc(C#N)c(NC(=O)CN2CCC(C(N)=O)CC2)cc1OC 1422846 FEBNBTFDFYDTHR-UHFFFAOYSA-N 346.387 0.711 30 50 ECEA C#CCCC1(CCNC(=O)c2ccc(-n3[nH]c(O)nc3=O)cc2)N=N1 2325887524 ZOLCHRLTACTRRD-UHFFFAOYSA-N 340.343 0.962 30 50 ECEA C#C[C@H](C)NC(=O)CN(CC(=O)N[C@@H](C)C#C)Cc1ccccc1 408514151 VJASVBHHMYZNOQ-HOTGVXAUSA-N 325.412 0.764 30 50 ECEA C=CCN1C[C@@H](C(=O)N2CCCN(C(=O)c3cc[nH]c3)CC2)CC1=O 1772808851 CRAHXMXUKZIWEG-HNNXBMFYSA-N 344.415 0.724 30 50 ECEA CCCN1CCN(C(=O)c2ccc(C#N)nc2)[C@H]2CS(=O)(=O)C[C@H]21 77425567 CAWSYHSFXZHSDW-CABCVRRESA-N 348.428 0.287 30 50 ECEA O=S(=O)(N=C1NCN(Cc2cccnc2)CN1)c1ccc(F)cc1 19959255 BTUWQFDGGKGVAC-UHFFFAOYSA-N 349.391 0.875 30 50 ECEA CC(=O)C[C@H]1[C@@]2([N+](=O)[O-])CN(C)C[C@@]1([N+](=O)[O-])C(=O)c1ccccc12 169541282 JLWNIFHVRYGTIT-IMJJTQAJSA-N 347.327 0.911 30 50 ECEA COCCOCC(=O)N1CC(=O)N(c2ccccc2C#N)C[C@H]1C 82127306 MBAKVUIACIRHSK-CYBMUJFWSA-N 331.372 0.785 30 50 ECEA C[C@H](CCC(=O)N1CCCn2nc(C#N)cc2C1)N1CCN(C)CC1 584892988 LZJBOJPXCSIFQI-OAHLLOKOSA-N 344.463 0.903 30 50 ECEA C#CCCC1(CCC(=O)N2CCO[C@@H](CN(C)CC(=O)O)C2)N=N1 952876485 RXSVPHYHXPGKEM-ZDUSSCGKSA-N 336.392 0.586 30 50 ECEA C=CCN1C[C@H](C(=O)N2CCN(c3cc(CC)ncn3)CC2)CC1=O 952961171 RFHGRUUSXWZPFU-CQSZACIVSA-N 343.431 0.722 30 50 ECEA N#Cc1ccc(OCC(=O)NC(N)=O)c(I)c1 225572986 BIKSWBBXYKBROM-UHFFFAOYSA-N 345.096 0.737 30 50 ECEA C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@@H](Cn2cncn2)C1 229552168 SIOSCKKAMKXWEN-HUUCEWRRSA-N 346.435 0.710 30 50 ECEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)C2=NNC(=O)CC2)cc1 223542580 WSKIIQVELOGOGA-HUUCEWRRSA-N 342.355 0.477 30 50 ECEA C/C(=C\c1ccc(C)cc1/C=C(\C)C(=O)N=C(N)N)C(=O)N=C(N)N 141506927 UEWGFTFNXDMBAM-AMMQDNIMSA-N 342.403 0.402 30 50 ECEA C=CCNC(=O)[C@H](C)N1CCCN(C(=O)c2cnn(CC)c2)CC1 1195337309 BTKRXYJATQFFRG-AWEZNQCLSA-N 333.436 0.742 30 50 ECEA N#Cc1cc(N2CCN(S(=O)(=O)Cc3ccon3)CC2)ccn1 253415506 MDSGQPXGQLQXFB-UHFFFAOYSA-N 333.373 0.593 30 50 ECEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)c3n[nH]c4c3CCC4)C[C@@H]2C1=O 216844826 WFWCBUBBQZRACR-DIFFPNOSSA-N 344.371 0.070 30 50 ECEA CC(C)[C@H]1O[C@@H](O[C@H](C)NO)C(C)(C)[C@]2(C#N)C(=O)NC(=N)[C@@]12C#N 1848444097 JPMQSPLVXMHHNZ-RMPMOTPSSA-N 349.391 0.862 30 50 ECEA Cc1nnc(N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)c(C#N)c1C 225439111 TYQBCJLTPWJBOA-UHFFFAOYSA-N 347.404 0.199 30 50 ECEA NS(=O)(=O)c1cccc(C/N=C(/O)N[C@@H]2CCc3c[nH]nc3C2)c1 328594373 GKWDQQHZVPUNNI-GFCCVEGCSA-N 349.416 0.618 30 50 ECEA Cc1cccc(N=C(O)N2C[C@@H](O)[C@H](N(C)Cc3nnc(C)o3)C2)n1 328628436 HGHWGFZWRWFEOB-CHWSQXEVSA-N 346.391 0.804 30 50 ECEA N#Cc1ccc(N2CCN(C[C@H]3CCCS(=O)(=O)C3)CC2)nc1 253416384 ORDGPRSAKNLJIY-OAHLLOKOSA-N 334.445 0.900 30 50 ECEA CCCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO 238809466 UMWKZHPREXJQGR-FSDCSDTHSA-N 349.468 0.021 30 50 ECEA CCN1CCO[C@@H](CNC(=O)c2c[nH]c(C#N)c2)[C@@H]1c1nccn1C 888078628 DLVDFPYCCZVDOP-LSDHHAIUSA-N 342.403 0.812 30 50 ECEA Cc1cc(N2C[C@@H](O)[C@H](N(C)Cc3nnc(C)o3)C2)c(C#N)c(C)n1 328633738 MGEMBAXHEYGHKW-HZPDHXFCSA-N 342.403 0.943 30 50 ECEA Cn1cc(CN2C[C@@H](F)C[C@H]2CN/C(O)=N/C[C@@H]2CCOC2)cn1 328626850 FNHMQRBOSASFOH-QEJZJMRPSA-N 339.415 0.873 30 50 ECEA C#CCCC1(CCC(=O)N2CCN(C(C)=O)[C@H](C(=O)OC)C2)N=N1 2325892791 DDHZWRBSFKJUNE-ZDUSSCGKSA-N 334.376 0.574 30 50 ECEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cc(N)[nH]n2)cc1 219674569 VTXIWMGMSHSCBL-TZMCWYRMSA-N 327.344 0.830 30 50 ECEA Cc1ncc2c(c1C#N)CCN(C(=O)c1n[nH]c(-n3cnnc3)n1)C2 2356137382 LOSSDNHUSGFIKL-UHFFFAOYSA-N 335.331 0.159 30 50 ECEA CCN1C(=O)[C@@H]2CN(C(=O)c3ccc(C#N)c(C)n3)CCN2C1=O 369427371 OYRZLPZIHLINON-ZDUSSCGKSA-N 327.344 0.370 30 50 ECEA N#Cc1cccc(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1 378534796 QOLKEOOCRVSQEC-AWEZNQCLSA-N 336.417 0.584 30 50 ECEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)CCc3ccccn3)C[C@@H]2C1=O 215393881 DPBYOKLWBFIQLT-KDOFPFPSSA-N 343.383 0.572 30 50 ECEA C=CCn1c(C)c(C)n2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12 4314385 ZQBOGUDNROMBSN-UHFFFAOYSA-N 345.359 0.125 30 50 ECEA C[C@H]1NC(=O)N(CCN2CCN(c3ccc(C#N)cc3F)CC2)C1=O 332110002 GCVOMPSTYOVYLB-GFCCVEGCSA-N 345.378 0.760 30 50 ECEA CN(C)CC(=O)N1CCN(C(=O)C(=O)/C=C/c2ccccc2)CC1 1875276367 ONXPHAJABSLWMR-CMDGGOBGSA-N 329.400 0.501 30 50 ECEA C=CCN1CC[C@H](N(C)C(=O)Nc2cc(CCOC)nn2C)C1=O 408515835 LSNPJSAUONJXIU-ZDUSSCGKSA-N 335.408 0.860 30 50 ECEA C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CCOC)n(C)c1=O 8725123 TXIXKEHHBVSBFU-UHFFFAOYSA-N 346.391 0.315 30 50 ECEA N#Cc1cc(CN2CC[C@@H](NC(=O)c3cccnc3)[C@H](O)C2)c[nH]1 77537923 KZRPRPQZQLDWLB-HZPDHXFCSA-N 325.372 0.647 30 50 ECEA C[C@@H]1CN([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C[C@H](C(N)=O)O1 182846150 FYVCXWRRJSDFIE-DAXOMENPSA-N 342.399 0.628 30 50 ECEA C#CCCC1(CCNC(=O)c2cn(C[C@@H]3CNC(=O)O3)nn2)N=N1 2325887332 HDHMMLXIULTGKJ-JTQLQIEISA-N 331.336 0.082 30 50 ECEA C[C@@H]1[C@H](N(C)CCO)CCN1/C(O)=N/C[C@H]1CCCCS1(=O)=O 330195063 BJXGKUKOVXBWCT-MGPQQGTHSA-N 347.481 0.255 30 50 ECEA CS(=O)(=O)Nc1ccc(F)cc1/C(O)=N/C[C@@]1(O)CCOC1 330466599 XMQTVONRMUXHLC-ZDUSSCGKSA-N 332.353 0.653 30 50 ECEA CCOC(=O)[C@@H](C#N)C1CCN(C(=O)[C@@H](C)N2CCOCC2)CC1 2325766672 QJQGCQXATHPLJJ-HIFRSBDPSA-N 337.420 0.649 30 50 ECEA CCn1cc(C(=O)N2CC3(C2)CN(c2ncnc(C)c2C#N)C3)nn1 1875407428 ZSEFXGKLRNWBOW-UHFFFAOYSA-N 338.375 0.231 30 50 ECEA N#Cc1c(Cl)cccc1N1CCN([C@]2(C(N)=O)CCOC2)CC1 886079969 NYURTGGYADOTFT-MRXNPFEDSA-N 334.807 0.978 30 50 ECEA CN(Cc1ccccc1)[C@H]1CCCN(C(=O)C[n+]2cc(O)on2)C1 19225826 KQVZJSOZZORERC-HNNXBMFYSA-O 331.396 0.791 30 50 ECEA Cc1cccn2c(CC(=O)N3CC[C@@H]3CNC(=O)CC#N)cnc12 1875326296 OYPRFYDMHWALJK-CYBMUJFWSA-N 325.372 0.816 30 50 ECEA CCN(C[C@@H](C)C#N)C(=O)C1CCN(c2cncc3nnnn23)CC1 253392271 ZRWAPKCLSWYPGQ-LBPRGKRZSA-N 342.407 0.744 30 50 ECEA CN1CCN(C(=O)CN2CC[C@@H](Oc3ccc(C#N)cn3)C2)CC1 366354314 LJEVAEITZLQBAX-OAHLLOKOSA-N 329.404 0.180 30 50 ECEA O=S1(=O)CCN(/C(O)=N/C[C@@H]2CCN(CC(F)(F)F)C2)CC1 329077226 QDJITEVXNSYITO-JTQLQIEISA-N 343.371 0.515 30 50 ECEA N#Cc1cccnc1N1CCN(c2ccc(C(=O)O)cn2)C[C@H](O)C1 97713618 OFRGYDMYFQHTST-AWEZNQCLSA-N 339.355 0.734 30 50 ECEA COc1nccc(N2CC[C@]3(CCCN(CCO)C3=O)C2)c1C#N 91873071 YMYKZWSFJIZDKL-QGZVFWFLSA-N 330.388 0.773 30 50 ECEA 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329.404 0.988 30 50 ECEA C=CCN1CC[C@H](N(C)S(=O)(=O)c2csc(C(=O)O)c2)C1=O 906963491 KHFRANQPMJIQOK-JTQLQIEISA-N 344.414 0.854 30 50 ECEA CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1CCOC[C@H]1C#N 366002477 CRLUTQZENZUPFN-GFCCVEGCSA-N 328.372 0.975 30 50 ECEA CS(=O)(=O)OC[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@H]32)[C@H]1COS(C)(=O)=O 247545230 UGHUHIYFXSJKFT-UYYXNEDZSA-N 348.442 0.789 30 50 ECEA CCS[C@@H](C(=O)N1CC(n2cc(C#N)c(O)nc2=O)C1)C(C)C 600831993 IRIDWJRELRWANE-GFCCVEGCSA-N 336.417 0.982 30 50 ECEA CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1 3881596 CLCAOXSGSHWACR-KAMPLNKDSA-N 338.378 0.359 30 50 ECEA CN(CCNC(=O)c1cccc(C#CC(C)(C)O)c1)S(C)(=O)=O 1506418965 VSIHAHGZNJIHBU-UHFFFAOYSA-N 338.429 0.430 30 50 ECEA Cc1ccc(C#N)cc1S(=O)(=O)N1CCO[C@H]2CCN(C)C[C@@H]21 284849391 CDKKGIRLKPTEDE-GJZGRUSLSA-N 335.429 0.960 30 50 ECEA CC(=O)N1C[C@H]2CN(Cc3cc(C#CCO)cs3)C[C@@]2(C(=O)O)C1 96162489 ZNIMSVJTIARGIM-RHSMWYFYSA-N 348.424 0.457 30 50 ECEA N#Cc1cc(F)c(C(=O)N2CCC[C@@]3(C2)NC(=O)NC3=O)c(F)c1 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0.135 30 50 ECEA N/C(=N\OC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccn1 13496964 DZSJTKYSFWMKCW-UHFFFAOYSA-N 338.323 0.931 30 50 ECEA C=CCN1C[C@@]2(C(=O)O)CN(CCn3cc(Cl)cn3)C[C@H]2C1=O 77471353 XNKLMOIUXLGPPC-WFASDCNBSA-N 338.795 0.568 30 50 ECEA Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@H](c2nc(=O)[nH][nH]2)C1 241231300 KTTQXMRATJOLDA-LBPRGKRZSA-N 347.400 0.846 30 50 ECEA C[C@@H]1CN([C@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@@H](C(N)=O)O1 246280473 AVQBTPDEGZHMFO-UGFHNGPFSA-N 328.372 0.238 30 50 ECEA N#Cc1cccc(C(=O)N2C[C@@H](CO)C[C@@H](CN3CCOCC3)C2)c1 1565515953 UWTTZGLLDVORMM-IRXDYDNUSA-N 343.427 0.961 30 50 ECEA CCN(C[C@H](C)C#N)C(=O)C1CCN(c2cncc3nnnn23)CC1 253392268 ZRWAPKCLSWYPGQ-GFCCVEGCSA-N 342.407 0.744 30 50 ECEA COC(=O)[C@H]1CSCCN(CC(=O)N(CCC#N)CCC#N)C1 328597813 IVTDLKRQUXXPGE-CYBMUJFWSA-N 338.433 0.480 30 50 ECEA CCc1nnc2n1CCN(C1CN(c3nnc(C)c(C)c3C#N)C1)C2 328629068 HWOXXHIJZPMHDH-UHFFFAOYSA-N 338.419 0.823 30 50 ECEA C[C@@H](C(=O)N1CCOCC1)N1CC[C@@H](CNc2ccc(C#N)cn2)C1 222200523 UCPDMSKQBCJBPZ-HOCLYGCPSA-N 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